smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CCN(C)C4)cc2)C1 4177715 YTNLUWVYOJUYGW-HUUCEWRRSA-N 490.651 2.754 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccc(NC(=O)c4ccco4)cc3)CC2)cc1 8686921 RTFPLZMVXUCDTG-UHFFFAOYSA-N 483.546 2.752 0 40 JFAB Cc1cc2nnc(SCC(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)n2c2ccccc12 8687770 OYRQPOSAVKZOSM-UHFFFAOYSA-N 497.602 2.943 0 40 JFAB CCC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2c(OC)cccc2OC)CC1 8831681 SBBYJJLAKBAJHC-UHFFFAOYSA-N 456.568 2.889 0 40 JFAB Cn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)nnc1-c1ccco1 8862334 UFXVRQQXTBNAGA-UHFFFAOYSA-N 497.602 2.854 0 40 JFAB O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCC2(CC1)NCCc1[nH]cnc12)c1cccc(F)c1 9130708 TUPSKVATTVWLSH-QFIPXVFZSA-N 461.541 2.554 0 40 JFAB COCCn1c(N)c(N(Cc2ccccc2)C(=O)c2c(-c3ccccc3)noc2C)c(=O)[nH]c1=O 9509180 RJFFNHGSDPPHTP-UHFFFAOYSA-N 475.505 2.576 0 40 JFAB CN(c1ccc(C(=O)CN2C(=O)N[C@](Cc3ccccc3)(c3ccccc3)C2=O)cc1)S(C)(=O)=O 9513593 FPLVLQAKDXOLAC-AREMUKBSSA-N 491.569 2.955 0 40 JFAB Cn1cccc1[C@@H]1CCCN1CC(=O)Nc1ccc(C(=O)Nc2cccc(S(N)(=O)=O)c2)cc1 9578868 RLAYFQWKXOWSIX-QFIPXVFZSA-N 481.578 2.700 0 40 JFAB O=C(CN1C(=O)C(=O)N(Cc2ccccc2)C1=O)N1CCC(c2nc3ccccc3s2)CC1 9593670 NIMIZXXRVJWGNV-UHFFFAOYSA-N 462.531 2.993 0 40 JFAB CS(=O)(=O)c1ccc2nc(NC(=O)c3cccn(OCc4ccccc4F)c3=O)sc2c1 9599686 XKLLHEYVPZHXKY-UHFFFAOYSA-N 473.507 2.882 0 40 JFAB COc1ccc(Cl)cc1NC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2cccnc21 9831017 DRCJJCYCOUIBPD-UHFFFAOYSA-N 494.891 2.636 0 40 JFAB O=C(Nc1ccc(N2CCCC2)cc1)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2 11547560 FRAUJBMBTYDCJS-FQEVSTJZSA-N 457.552 2.850 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)CCNC(=O)Nc3ccccc3)cc2)C[C@@H](C)O1 12587071 OCHYTITYHDKDSA-CALCHBBNSA-N 460.556 2.635 0 40 JFAB COC(=O)[C@H](Cc1ccccc1)NC(=O)CSCc1nc2sc3c(c2c(=O)[nH]1)CCC3 12622069 GYGUQVUKIZYGRQ-HNNXBMFYSA-N 457.577 2.607 0 40 JFAB O=C(c1ccc(OCc2cscn2)cc1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 12789733 WCACCKAWCNWHBN-JOCHJYFZSA-N 465.531 2.847 0 40 JFAB Cc1cc(C(=O)CSc2nc(=O)cc(O)n2C2CCCC2)c(C)n1[C@@H]1CCS(=O)(=O)C1 12947664 JWJJVDJLAQKGRV-MRXNPFEDSA-N 465.597 2.817 0 40 JFAB CCC[C@H](c1nnnn1CC(=O)OCC)N(Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 13500886 VJPSAXQTNKNOAY-RBBKRZOGSA-N 482.585 2.909 0 40 JFAB COc1ccccc1CNC(=O)[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(C)C 13609249 ZRLHWPKANZNDNP-QHCPKHFHSA-N 487.622 2.553 0 40 JFAB COCCn1c(=O)c2c(nc3n(-c4ccc(N(C)C)cc4)c(-c4ccccc4)cn23)n(C)c1=O 13690127 KWQAZYURLSIJNI-UHFFFAOYSA-N 458.522 2.518 0 40 JFAB NC(=O)Cn1c(CSc2nnc(-c3cccs3)n2C[C@H]2CCCO2)nc2ccccc2c1=O 14112068 MSPOLPMKLSTPGB-CQSZACIVSA-N 482.591 2.673 0 40 JFAB O[C@H](COc1ccc(Cl)cc1)CN1CCN(C[C@H](O)COc2ccc(Cl)cc2)CC1 20064988 NVORDKNEFAUQNW-PMACEKPBSA-N 455.382 2.791 0 40 JFAB COc1ccc(C)cc1NC(=O)CSc1nnc(CN(c2ccc(F)cc2)S(C)(=O)=O)n1C 20416428 XBSNFALVEIPMFU-UHFFFAOYSA-N 493.586 2.968 0 40 JFAB O=C(Nc1nc2cc3c(cc2s1)OCCO3)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 21527299 SPUJWRRCEICAOJ-GFCCVEGCSA-N 453.476 2.830 0 40 JFAB CC1CCN(S(=O)(=O)c2cccc(C(=O)CN3C(=O)c4ccccc4O[C@@H](C)C3=O)c2)CC1 21790356 LJISIZPJUCFOGE-KRWDZBQOSA-N 470.547 2.740 0 40 JFAB C[C@H](CCc1ccccc1)NC(=O)COc1ccc(Cl)cc1S(=O)(=O)N1CCOCC1 22250390 ZPGBSLFFFUCVSZ-QGZVFWFLSA-N 466.987 2.877 0 40 JFAB Cc1cc(S(=O)(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)ccc1N1CCCC1=O 30873966 GXFWEHPCGNLZIM-KRWDZBQOSA-N 457.552 2.831 0 40 JFAB COC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)COc2ccc(F)cc2Br)cc1 30998900 VRAPVDABARYBDU-LBPRGKRZSA-N 475.336 2.919 0 40 JFAB CC(=O)Nc1ccc(C)c(S(=O)(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)c1 32531924 GTFRNFFXYGXFKS-UHFFFAOYSA-N 451.570 2.929 0 40 JFAB COc1ccc(C(=O)NCc2ccccc2)cc1S(=O)(=O)N1CCN(c2ccccn2)CC1 34856309 VXSHRNPWPJZOFK-UHFFFAOYSA-N 466.563 2.531 0 40 JFAB CC(C)NC(=O)N1CCC(C(=O)N2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)CC1 36393478 IDAPSYDBQYJMGM-UHFFFAOYSA-N 491.441 2.656 0 40 JFAB Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N2N=C(c3ccco3)C[C@@H]2c2ccco2)cc1C 40161871 ZUILPNMRPLRUAD-LJQANCHMSA-N 485.518 2.689 0 40 JFAB COc1c2c(c(S(=O)(=O)N3CCC(O)(c4ccc(Cl)cc4)CC3)c3c1OCO3)CCN(C)C2 40312566 PDTZDGAZIKFUIF-UHFFFAOYSA-N 494.997 2.738 0 40 JFAB biogenic Cn1nc(-c2ccc(F)cc2)cc1C(=O)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccccc1 77200681 GPEQJCWRIMWYBA-UHFFFAOYSA-N 484.553 2.880 0 40 JFAB CCOCCn1/c(=N/C(=O)CSCC(=O)Nc2cc(C)on2)sc2cc(OC)ccc21 100825371 SDKFQXBJMBFPAX-XDOYNYLZSA-N 464.569 2.844 0 40 JFAB COc1ccc(C(=O)COC(=O)[C@H](CC(C)C)N2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@H]5C[C@@H]54)[C@H]3C2=O)cc1 102697124 JAZHFDVHOFZQIP-WSBGUREKSA-N 451.519 2.889 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 223407885 YZJNANZMQGZOIO-JOCHJYFZSA-N 475.611 2.795 0 40 JFAB CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 223528534 JDPZOORFOBGZAE-HXUWFJFHSA-N 459.612 2.829 0 40 JFAB COc1ccc(N(CC(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)c(OC)c1 224814440 GOBYWBHZUZTRSL-UHFFFAOYSA-N 475.611 2.772 0 40 JFAB CCS(=O)(=O)N1C[C@@H](C(=O)NCc2ccccc2CN2CCCCC2)Oc2ccccc21 224830316 ANTAQUCMIISKLV-QHCPKHFHSA-N 457.596 2.906 0 40 JFAB CC[C@@H](C(=O)Nc1nnc(SCC(=O)OC)s1)N(c1cc(Cl)ccc1C)S(C)(=O)=O 225166905 OKKDSRUHEDJYSD-LBPRGKRZSA-N 493.032 2.948 0 40 JFAB Cc1cc(C(=O)OCC(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)c(C)n1Cc1ccc(S(N)(=O)=O)cc1 230088139 XHUQJZYMGBTIKN-LBUQITIBSA-N 475.611 2.898 0 40 JFAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1Cl 408594396 QGNFUPLXAXKBNV-YOCVDRLZSA-N 478.014 2.873 0 40 JFAB Cc1cccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3cccc(C(F)(F)F)c3)CC2=O)c1 408651280 DBDWSKWDHCNYJZ-HNNXBMFYSA-N 463.412 2.689 0 40 JFAB C[C@H](C(=O)OCC(=O)Nc1ccc(Br)c(Cl)c1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408659007 LPXHNKNJDIMNLS-PWDCEVBCSA-N 481.730 2.780 0 40 JFAB CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)CCN3CCCC3)CCO2)C1=O 643557862 YLEFONPINVHDHB-AREMUKBSSA-N 457.615 2.724 0 40 JFAB COc1ccccc1NC(=O)Cn1cnc2c(cnn2-c2ccc(Br)cc2)c1=O 1775966406 BSIUZSZISJWAHP-UHFFFAOYSA-N 454.284 2.992 0 40 JFAB COc1ccc(OC)c(N(CCN2C(=O)c3ccccc3C2=O)C(=O)[C@@H]2CCC(=O)[C@@H]2C)c1 1753241 HMKVEALMQQSOHB-NVXWUHKLSA-N 450.491 2.948 0 40 JFAB O=C(NC(=S)N1CCCN(C(=S)NC(=O)c2c(F)cccc2F)CC1)c1c(F)cccc1F 2582307 MYEKCLAEWFYMNT-UHFFFAOYSA-N 498.527 2.980 0 40 JFAB COc1ccc(-c2n[nH]c(SCC(=O)N(Cc3ccccc3)[C@@H]3CCS(=O)(=O)C3)n2)cc1 3330401 CPFZUQHEHCEYMH-GOSISDBHSA-N 472.592 2.788 0 40 JFAB COc1ccc(Nc2nnc(SCC(=O)NC(=O)[C@H]3COc4ccccc4O3)s2)cc1 3373608 LOWRBMBWVONIEE-MRXNPFEDSA-N 458.521 2.865 0 40 JFAB Cc1ccc(C(=O)N[C@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5ccc(N(C)C)cc5)n4)CO[C@H]23)cc1 5397842 IZNCXNYJQZHNAQ-CJRSTVEYSA-N 459.550 2.895 0 40 JFAB biogenic,in-vitro Cn1c(=O)n(C)c2cc(N3CCOCC3)c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc21 8594420 PIDKUXGKJPKDGN-UHFFFAOYSA-N 458.584 2.812 0 40 JFAB COc1ccc(OC)c2sc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)nc12 8670382 MBJYBMLJGJSGJE-UHFFFAOYSA-N 463.537 2.587 0 40 JFAB Cc1ccc(-n2c(SCc3cccc(S(=O)(=O)N(C)C)c3)nnc2N2CCOCC2)cc1 8721182 YYZHLENGQWFICW-UHFFFAOYSA-N 473.624 2.955 0 40 JFAB O=C(CSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2o1)Nc1cccnc1Cl 8734873 CQGHGWVCWLZWOR-UHFFFAOYSA-N 468.944 2.628 0 40 JFAB CSc1nc(C)c(CCC(=O)Nc2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)c(C)n1 8753515 MHOSFXSSXBUQBT-UHFFFAOYSA-N 468.576 2.547 0 40 JFAB O=C(CSc1nnc(-c2ccco2)o1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 8756506 MOAGHEMEBLXPBS-RIYZIHGNSA-N 460.537 2.567 0 40 JFAB COc1ccc(/C=C/C(=O)N[C@@H](C(=O)OCCN2C(=O)c3ccccc3C2=O)C(C)C)cc1 8881318 FHJSVTJPYBRHPD-KCQSEKJDSA-N 450.491 2.689 0 40 JFAB CC[C@H](C)[C@H](NC(=O)c1ccccc1NC(=O)c1ccc(OC)cc1)C(=O)N1CCOCC1 9090555 OOBDOCJXGOAKIY-JTSKRJEESA-N 453.539 2.951 0 40 JFAB CCOc1ccccc1NC(=O)CSc1nc(-c2ccccc2)nc2c1c(=O)n(C)c(=O)n2C 9382372 MTBXSSPMFDWVPU-UHFFFAOYSA-N 477.546 2.824 0 40 JFAB CC(C)CC(=O)Nc1ccc(C(=O)COC(=O)CN2C(=O)N[C@]3(CCCC[C@H]3C)C2=O)cc1 9442956 FTTYMMWSFXHMDJ-GYCJOSAFSA-N 457.527 2.898 0 40 JFAB O=C(COC(=O)C[C@H]1Sc2ccccc2NC1=O)NC(=O)NC12CC3CC(CC(C3)C1)C2 9613021 NUPHZRBRSQPLGM-MRJKMQNQSA-N 457.552 2.827 0 40 JFAB O=C(CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O)NC[C@@H]1COc2ccccc2O1 9683479 JMLPOAVPUQQDDW-JIPXPUAJSA-N 471.513 2.633 0 40 JFAB CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 10708761 DFHVYEDZKJCIDB-UHFFFAOYSA-N 451.570 2.540 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)Nc2cccc(NC(=O)c3ccco3)c2)cc1 11360823 JIMQEKWBSNYBCB-UHFFFAOYSA-N 470.507 2.797 0 40 JFAB CS(=O)(=O)N(CC(=O)Nc1ccc(F)cc1F)c1ccc(I)cc1 12285429 KMMIDCIIMSLKGM-UHFFFAOYSA-N 466.247 2.974 0 40 JFAB CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cccc(S(=O)(=O)NCc2ccco2)c1 12568917 VBGOHAUYDWRKGN-UHFFFAOYSA-N 466.519 2.657 0 40 JFAB O=C(C[S@](=O)CC(=O)N(CC(=O)NC1CCCC1)c1ccc(F)cc1)Nc1ccc(F)cc1 12709399 RAPXRCLMFLVFQL-MGBGTMOVSA-N 477.533 2.744 0 40 JFAB COc1ccc(NC(=O)CN2CCc3sccc3[C@H]2C2CC2)cc1S(=O)(=O)N1CCOCC1 12749167 UHLFGYBMNFKALT-HSZRJFAPSA-N 491.635 2.726 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@@H]1CS[C@]2(C)CCC(=O)N12 12862168 RJCGIJCDJYXEAU-LAUBAEHRSA-N 467.613 2.652 0 40 JFAB C[C@@H]1CN(S(=O)(=O)c2cc(C(=O)NCCCN3CCCCCC3=O)ccc2Cl)C[C@@H](C)O1 12865462 RYBWTIDFLVCACB-IAGOWNOFSA-N 486.034 2.660 0 40 JFAB CCN(Cc1ccc2c(c1)OCCO2)C(=O)CSc1nnnn1-c1cc(C)ccc1OC 12985047 LKWAONASMIAWSE-UHFFFAOYSA-N 455.540 2.891 0 40 JFAB CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)COc2cccc(C)c2)c(=O)[nH]c1=O 13072113 PITIXOQTRDBAHQ-UHFFFAOYSA-N 466.538 2.848 0 40 JFAB CN(C)S(=O)(=O)c1ccc(N2CCC(CNC(=O)Cc3c[nH]c4ccccc34)CC2)cc1 13565368 WKYDETXYZDRMIW-UHFFFAOYSA-N 454.596 2.994 0 40 JFAB Cc1ccc(S(=O)(=O)CC(=O)Nc2nnc([C@@H]3CC(=O)N(c4ccccc4)C3)s2)cc1 13944617 DEVRPABPGZTCCM-OAHLLOKOSA-N 456.549 2.779 0 40 JFAB Cc1cc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CC(=O)Nc4ccccc43)CC2)ccc1Br 14404693 PGWLTFJSFWXIAV-QGZVFWFLSA-N 492.395 2.716 0 40 JFAB COC(=O)[C@@H]1CN(C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c2ccccc2O1 14571410 YRHPCUIBKLYGFB-FQEVSTJZSA-N 478.954 2.708 0 40 JFAB C[C@H](NC(=O)CSc1nnc(CN(c2ccccc2)S(C)(=O)=O)n1C)c1ccccc1 15019755 HFROYXRYCVRIEK-INIZCTEOSA-N 459.597 2.751 0 40 JFAB O=C(c1ccc(Br)cc1F)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 16179988 XPBWVWRRQXLYEG-UHFFFAOYSA-N 451.321 2.616 0 40 JFAB O=C1[C@@H]2C=C[C@@H](n3nc(O)n(Cc4ccccc4)c3=O)C[C@H]2C(=O)N1c1ccc(Cl)cc1 16481013 AFCVDCIHRMMUOC-GUDVDZBRSA-N 450.882 2.759 0 40 JFAB O=C(N[C@H](CN1CCOCC1)c1ccccc1)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 16831158 JADOPTPLLDPOKE-HSZRJFAPSA-N 493.576 2.555 0 40 JFAB COc1ccc(OC)c(NC(=O)c2cn(C)c3c(=O)n(-c4ccc(Cl)cc4)c(=O)[nH]c23)c1 16837829 NCHPHVVCXNHHEK-UHFFFAOYSA-N 454.870 2.940 0 40 JFAB CCOC(=O)C1CCN(C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(F)cc2)CC1 22247017 IRUSJWFKCNGFRF-NRFANRHFSA-N 462.543 2.517 0 40 JFAB COCCn1c(C)cc(O)c([C@@H](c2cccnc2)N2CCN(c3ccccc3F)CC2)c1=O 22697875 SHEPDSQMNVLKNJ-XMMPIXPASA-N 452.530 2.954 0 40 JFAB COCCn1c(N)c(N(Cc2ccccc2)C(=O)CSCc2ccc(Cl)s2)c(=O)[nH]c1=O 23120742 GLVQFYVYOYUMKX-UHFFFAOYSA-N 495.026 2.947 0 40 JFAB CC(C)CN(CC(C)C)C(=O)COC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1 23642817 IWJLHWDSHFLIDP-UHFFFAOYSA-N 467.632 2.835 0 40 JFAB COc1cc(NC(=O)COC(=O)CN2C(=O)N[C@@](C)(c3ccc4ccccc4c3)C2=O)cc(OC)c1 23936720 UQMXQMUWQBHWAJ-SANMLTNESA-N 491.500 2.806 0 40 JFAB O=C1CN(S(=O)(=O)c2ccc(C(=O)Oc3ccc4oc5c(c4c3)CCCC5)cc2)CCN1 24755617 XHSOCPCDKSDENE-UHFFFAOYSA-N 454.504 2.651 0 40 JFAB Cc1nc(N2CCN(S(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)CC2)c2c3c(sc2n1)C[C@@H](C)CC3 32808456 GNNOKVIQZCQFRJ-ZDUSSCGKSA-N 498.634 2.805 0 40 JFAB C[C@]1(C(=O)N2CCCc3cc(S(=O)(=O)N4CCCC4)ccc32)Cc2ccccc2C(=O)O1 32808582 KUKUXZNGTZDNFY-XMMPIXPASA-N 454.548 2.922 0 40 JFAB CCN1CCN(C(=O)[C@@H](C)OC(=O)c2cc(-c3ccccc3)c(N3CCOCC3)s2)CC1 32860317 JTZLQVCTUNMWNF-GOSISDBHSA-N 457.596 2.961 0 40 JFAB CCCC[C@]1(c2ccc(F)cc2)NC(=O)N(Cc2cccc(S(=O)(=O)N3CCOCC3)c2)C1=O 32911118 FSNFNEHOOOBJNU-XMMPIXPASA-N 489.569 2.984 0 40 JFAB CS(=O)(=O)NCCc1ccc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)s1 33231585 NYMXBBLSLWOVKS-KRWDZBQOSA-N 450.582 2.978 0 40 JFAB CCOC(=O)C1=C(c2ccccc2)N(c2nc(C(=O)OCC)cs2)N[C@@]1(O)C(F)(F)F 33435795 UXSHYIRYPZNRGP-SFHVURJKSA-N 457.430 2.870 0 40 JFAB COCCOc1ccnc(-c2noc([C@@H]3CCCN3Cc3ccc(S(C)(=O)=O)cc3)n2)c1 35425145 VQGBQVSZYRANKR-FQEVSTJZSA-N 458.540 2.897 0 40 JFAB biogenic,in-vitro C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CN3C(=O)N[C@](C)(c4ccccc4)C3=O)cc2)C1 36383441 UNNWCMSAYVDNGN-MZNJEOGPSA-N 484.578 2.513 0 40 JFAB Cc1cccc(CC(=O)N2CCN(c3nnc(SCC(=O)NCc4ccco4)s3)CC2)c1 38488242 PGUSHBHKBGSDHE-UHFFFAOYSA-N 471.608 2.739 0 40 JFAB CCOc1ccccc1N1CCN(c2ncc(S(=O)(=O)c3cccc(C)c3)c(N)n2)CC1 71772140 KDSAHJSBJXLPKH-UHFFFAOYSA-N 453.568 2.925 0 40 JFAB COc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5[C@@H](C4=O)[C@H]4C=C[C@H]5C4)c3)CC2=O)cc1 100398911 JKPKOMYUURAMBY-LTSYSURUSA-N 472.497 2.965 0 40 JFAB O=C(NCc1ccc2c(c1)OCO2)[C@H]1[C@@H]2C=C[C@]3(CN(CCc4c[nH]c5ccccc45)C(=O)[C@@H]13)O2 100786445 XOIDTMNRQYNEIR-LHUSGLCKSA-N 471.513 2.538 0 40 JFAB C[C@@H](C(=O)Nc1ccc(N2CCN(C)CC2)cc1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 113967159 PHNHHADADHVPAM-HNNXBMFYSA-N 452.527 2.510 0 40 JFAB COc1ccc(S(=O)(=O)NCCOc2ccc(C(C)(C)C)cc2)cc1C(=O)N1CCOCC1 224035413 FDAAGZYAXXWSLG-UHFFFAOYSA-N 476.595 2.822 0 40 JFAB O=C(NCc1cccc(CN2CCOCC2)c1)C1CCN(S(=O)(=O)CCCc2ccccc2)CC1 224731668 KCQXPFUNPCPDLK-UHFFFAOYSA-N 499.677 2.810 0 40 JFAB CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 225189209 URTGFMAITIBNAF-NRFANRHFSA-N 485.606 2.863 0 40 JFAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 225239880 YYKSUYIRFHFLOX-IRXDYDNUSA-N 489.569 2.692 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 225437636 IKRZUFYLJIZALD-SFHVURJKSA-N 463.575 2.844 0 40 JFAB COCCCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 225479375 UCNMRSBUXFXRNL-UHFFFAOYSA-N 473.595 2.801 0 40 JFAB CC1(C)C(=O)NCCN1C(=O)CCC(=O)N1CCC[C@@H]1c1ccnc(-c2cccc(Cl)c2)n1 257213698 CISKFGYNPOJXFB-LJQANCHMSA-N 469.973 2.978 0 40 JFAB CCOc1ccc(N(CC(=O)NCCCn2ccnc2)S(=O)(=O)c2ccc(F)cc2)cc1 408615647 BSKHVIKMXVTFAG-UHFFFAOYSA-N 460.531 2.823 0 40 JFAB COc1cccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(C(C)(C)C)cc3)C2)c1 408658257 QKTTXIPJWGKDIO-QGZVFWFLSA-N 467.522 2.668 0 40 JFAB Cn1c(SCC(=O)N2CCN(c3nc4ccccc4s3)CC2)nc2ccccc2c1=O 408980238 FEPPLRINAXSMDQ-UHFFFAOYSA-N 451.577 2.984 0 40 JFAB CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)C3CCN(C)CC3)CCO2)C1=O 643555760 BJDQGZJHIGQPQE-SANMLTNESA-N 457.615 2.580 0 40 JFAB Cc1nnsc1CNC(=O)c1ccc2c(c1)Cc1cccc(c1)C(=O)NCCOCCO2 643573531 XQSMDRDJATTXFR-UHFFFAOYSA-N 452.536 2.506 0 40 JFAB CC(=O)N1CCN(Cc2cccc(OCCn3ccnc3)c2)C[C@](O)(COc2ccc(F)cc2)C1 2037940781 NPAJBNMNUHUGSY-AREMUKBSSA-N 482.556 2.575 0 40 JFAB Cc1c(C(=O)N2CC[C@]3(CCc4nnc(C(=O)NC5CCCC5)n4CC3)C2)nc2ccccn12 2055793494 KKPYSDYUVPVRTL-VWLOTQADSA-N 461.570 2.775 0 40 JFAB O=S(=O)(NC[C@@H]1CCCO1)c1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1 691951 HIDDSSCSCVRBSN-HNNXBMFYSA-N 475.386 2.707 0 40 JFAB COc1cc(OC)cc(C(=O)Nc2ccccc2-c2nnn(CC(=O)NCc3cccs3)n2)c1 1358048 HLVNUWRNBDBMEA-UHFFFAOYSA-N 478.534 2.988 0 40 JFAB O=C(OCCOc1ccc(Br)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 3334749 GPYBQEQKGYOXBG-UHFFFAOYSA-N 470.341 2.706 0 40 JFAB Cc1cc(C)nc(N2CCN(C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)CC2)n1 3364717 HRQANCMOTOFFEJ-UHFFFAOYSA-N 457.600 2.621 0 40 JFAB O=C(NCCc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 4410005 MLUWJMLTSCGIBS-UHFFFAOYSA-N 450.944 2.828 0 40 JFAB CC(C)C(=O)OC[C@H]1O[C@@H](n2cnc3c(=S)nc[nH]c32)[C@@H](OC(=O)C(C)C)[C@H]1OC(=O)C(C)C 4895989 GCIQCTFDWHVXEW-FVQSIRDASA-N 494.570 2.721 0 40 JFAB CCOC(=O)c1c(C)nc2sc3c(=O)n(CC(N)=O)nnc3c2c1-c1ccc(Cl)cc1 8386897 KAVQIOFOHVUQMV-UHFFFAOYSA-N 457.899 2.692 0 40 JFAB O=C(CSc1nnc(-c2cccnc2)n1Cc1ccccc1)NN1C(=O)NC2(CCCCC2)C1=O 9126414 ZVQRBEOGEOANKY-UHFFFAOYSA-N 491.577 2.766 0 40 JFAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)NC(=O)c3ccccc3)cc2)n1 9126583 NLFJGMTVAGEOQF-INIZCTEOSA-N 453.524 2.651 0 40 JFAB Cc1nn([C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)c(C)c1S(=O)(=O)N1CCc2ccccc21 9448585 HQOCCMROXIOQMK-KRWDZBQOSA-N 482.562 2.857 0 40 JFAB CC(=O)c1cc2c(cc1NC(=O)c1cccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)c1)OCO2 9463407 NESNJPWDVWIDDE-ZIAGYGMSSA-N 460.508 2.668 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(NC(=O)CSc2nnnn2C2CC2)c1 9469252 FTTMOCJMBBBJMM-UHFFFAOYSA-N 493.659 2.760 0 40 JFAB Cn1c(=O)c2c(ncn2CCCC(=O)Nc2nc(-c3ccc4c(c3)CCCC4)cs2)n(C)c1=O 9514787 UCZMROBKRIKXEC-UHFFFAOYSA-N 478.578 2.855 0 40 JFAB COc1ccc(-c2nc3cc(S(=O)(=O)N4CCOCC4)ccc3n2C[C@H]2CCCO2)cc1O 9683157 RSGJHCLNWGNZJF-QGZVFWFLSA-N 473.551 2.617 0 40 JFAB COc1ccc(NC(=O)Cn2nc(SC)c(S(=O)(=O)c3ccc(OC)cc3)c2N)cc1 10272603 GWUDRPPUCYHDOI-UHFFFAOYSA-N 462.553 2.676 0 40 JFAB CCCn1c(=O)n(CC(=O)Nc2ccc([C@@H](C)CC)cc2)c(=O)c2c1nc(C)n2CCOC 10883864 WTKYEIFPIYHZET-INIZCTEOSA-N 455.559 2.877 0 40 JFAB Cc1nc(-c2ccc(OC(F)(F)F)cc2)sc1C(=O)N[C@@H](CCCNC(N)=O)C(=O)O 12391934 KINGFEMOZZAAML-LBPRGKRZSA-N 460.434 2.649 0 40 JFAB Cc1cc2cc(CN(CCCO)S(=O)(=O)c3cccc4nsnc34)c(=O)[nH]c2cc1C 12467508 QLXXKRXSRKQBPH-UHFFFAOYSA-N 458.565 2.723 0 40 JFAB O=C(N/C(=C\c1ccc2c(c1)OCO2)C(=O)N1CCOCC1)c1ccc(Br)cc1 12655593 GJDVCIMZYFYJSE-BOPFTXTBSA-N 459.296 2.808 0 40 JFAB COc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)cc1Cl 12877848 QEMKNBPJROXSFN-UHFFFAOYSA-N 463.987 2.782 0 40 JFAB COCCNC(=O)[C@H](c1ccccc1C)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 13508878 QOBUSGHDLWKWBF-DEOSSOPVSA-N 461.522 2.865 0 40 JFAB Cc1ccc(NC(=O)CN(Cc2ccco2)Cc2ccco2)cc1S(=O)(=O)N1CCOCC1 14201394 OVSMTAQBPVRBAK-UHFFFAOYSA-N 473.551 2.843 0 40 JFAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)C[C@@](O)(c3ccccc3)C(F)(F)F)CC2)cc1 14241784 LCPPTWUGYINNFK-OAQYLSRUSA-N 484.496 2.562 0 40 JFAB Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N1CCN(C(=O)CN(C)C(=O)c2ccco2)CC1 14248558 LTZASLWNGLALSN-UHFFFAOYSA-N 475.611 2.799 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 15579529 NPZJOHBHQXQLTL-KRWDZBQOSA-N 495.598 2.650 0 40 JFAB CCCn1c(N)c(N(CCOC)C(=O)c2cc(-c3ccco3)nc3ccccc23)c(=O)[nH]c1=O 15940665 ZCAKQXZSWGBHJI-UHFFFAOYSA-N 463.494 2.630 0 40 JFAB COc1ccc(C(=O)N2CCN(c3cc(C)nc(C(C)C)n3)CC2)cc1S(=O)(=O)N1CCCC1 16103226 LFXIQMDRFLFTNS-UHFFFAOYSA-N 487.626 2.664 0 40 JFAB O=C(c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)CC1 17155449 WJIQEUPZMNTWFI-UHFFFAOYSA-N 493.507 2.687 0 40 JFAB COCCn1nnnc1[C@@H](c1cc2ccc(C)cc2[nH]c1=O)N1CCN(c2ccccc2F)CC1 19222037 XKXLVRJYUNEAAE-HSZRJFAPSA-N 477.544 2.520 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccc(OC)c(OC)c3)C2)cc1 20017310 JNWXUMXVVUHZCK-GOSISDBHSA-N 462.568 2.820 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(CCOc4ccccc4)CC3)CC2)cc1 23641590 VGGPJOHENZJJOA-UHFFFAOYSA-N 471.623 2.619 0 40 JFAB COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)NCCCOC2CCCCC2)CC1 24480838 RWYOKJHGWUVRBH-UHFFFAOYSA-N 466.600 2.730 0 40 JFAB O=S(=O)(NC1CCCC1)c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)nc1 24528161 PKIISHBFCIDAJU-UHFFFAOYSA-N 491.060 2.528 0 40 JFAB C[C@@]1(c2ccc(OC(F)F)cc2)NC(=O)N(CC(=O)Nc2ccc(CN3CCOCC3)cc2)C1=O 25431287 BIJNHAUGXRHYML-DEOSSOPVSA-N 488.491 2.526 0 40 JFAB COc1ccc(CN(C)S(=O)(=O)c2ccc(SC)c(C(=O)N3CCOCC3)c2)cc1 26118023 IIWACTIQONJBCC-UHFFFAOYSA-N 450.582 2.710 0 40 JFAB Nc1nc(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)nc2sc3c(c12)CCCC3 31595535 PQFPGYYBUXSPHH-UHFFFAOYSA-N 457.625 2.800 0 40 JFAB COc1c2c(cc3c1[C@H](c1c(O)[nH]c(=O)n([C@H](C)CCc4ccccc4)c1=O)N(C)CC3)OCO2 35877393 QFNGFUUGROOADX-QVKFZJNVSA-N 479.533 2.751 0 40 JFAB biogenic COc1ccc(CNC(=O)CN2CCC3(CC2)NC(c2ccc(OC(F)(F)F)cc2)=NO3)cc1 67317669 GETNDHMWPCFURZ-UHFFFAOYSA-N 478.471 2.984 0 40 JFAB C[C@@]1(c2ccc(Cl)cc2Cl)NC(=O)N(C[C@H](O)CN2CCN(c3ccccc3)CC2)C1=O 69926257 LQSYETGWEYBFAU-JPYJTQIMSA-N 477.392 2.944 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 223762683 MTTHLEWFMCXJTG-INIZCTEOSA-N 491.997 2.818 0 40 JFAB CC[C@H](Oc1ccccc1Cl)C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 224475302 BGAJDWUKMDTWFS-FQEVSTJZSA-N 482.986 2.714 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(-n4ccnc4)cc3)CC2)cc1 225496961 JKOCFBOQQMSZOC-UHFFFAOYSA-N 454.552 2.598 0 40 JFAB Cc1cccc(CN(C(=O)CCCN2C(=O)c3ccccc3S2(=O)=O)[C@@H](C)C(=O)NC(C)C)c1 225511716 VOYGSWPFXRTBST-IBGZPJMESA-N 485.606 2.862 0 40 JFAB O=C(COc1ccc(/C=c2\sc3nc(-c4ccncc4)nn3c2=O)cc1)Nc1ccccc1 256055691 PVWUXPWTXRIPMF-ZHZULCJRSA-N 455.499 2.778 0 40 JFAB Cc1nonc1COc1ccccc1C(=O)N1CC[C@@]2(CN(Cc3ccccc3)C(=O)CO2)C1 257215541 CQQFCLFOWHTKIJ-VWLOTQADSA-N 462.506 2.601 0 40 JFAB COc1ccc(C)c(NC(=O)CN2CC[C@@H]3[C@@H](c4ccccc4)N(C(C)=O)C[C@]3(NC(C)=O)C2)c1 257242128 IBFDSIYNHAUOCR-XSBVVTFOSA-N 478.593 2.742 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccccc3C(=O)NC[C@@H]3CCCO3)C2)cc1 260903819 QLCPMPLHNUDHIX-PMACEKPBSA-N 485.606 2.943 0 40 JFAB Cc1ccccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(C(C)(C)C)cc2)C1 408654135 JRAANXAQSABJGB-GOSISDBHSA-N 451.523 2.968 0 40 JFAB CC(C)CNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(I)cc1 408987649 GEIHPPYNFDBIEQ-SFHVURJKSA-N 486.375 2.953 0 40 JFAB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3ccc(OC)c(OC)c3)c2=O)=N1 409043276 DQVVEAPENRMVBQ-FBHQFGEZSA-N 464.543 2.816 0 40 JFAB CCOCCCNC(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1 409138467 CEYYMNYFKKZWJM-UHFFFAOYSA-N 450.557 2.750 0 40 JFAB CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1cccc(C(=O)O)c1 409163267 OOXDZZHYXDLTAM-UHFFFAOYSA-N 453.524 2.965 0 40 JFAB Cc1c(C)[n+]([O-])c([C@@H](c2ccc(OCCc3ccccc3)cc2)C2C(=O)N(C)C(=O)N(C)C2=O)n1C 524735087 UIVKNHOKQMDTJD-QFIPXVFZSA-N 490.560 2.695 0 40 JFAB CCOC(=O)Cn1nnnc1CN(Cc1ccccc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 927062 SVUSWHXGNBWNHG-UHFFFAOYSA-N 460.538 2.897 0 40 JFAB COc1ccc(/C=C/C(=O)NCc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCCCC1 2631830 CWJUHUORIRXTCE-JXMROGBWSA-N 458.536 2.928 0 40 JFAB O=C(OCCN1C(=O)c2ccccc2C1=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 3276489 QHCWFZPVYAOKRF-UHFFFAOYSA-N 490.537 2.887 0 40 JFAB Cc1c(NC(=O)[C@H](C)OC(=O)[C@H]2CCCN2C(=O)c2cccs2)c(=O)n(-c2ccccc2)n1C 3296505 VKASNQMPEAQOHF-FUHWJXTLSA-N 482.562 2.721 0 40 JFAB COc1ccccc1C(=O)NCCC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1 3306128 SGLHTENVGDYBOX-UHFFFAOYSA-N 458.496 2.551 0 40 JFAB C[C@H](OC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc(N2CCOCC2)cc1 4057808 UUJFJAGJMQQHJA-BALBBAFXSA-N 469.582 2.726 0 40 JFAB CC[C@H](C)[C@H](NC(=O)c1cn(CC)c2cc3c(cc2c1=O)OCO3)C(=O)NCCc1ccc(O)cc1 8878472 DGOHQDPXUVXKBO-FYSMJZIKSA-N 493.560 2.959 0 40 JFAB biogenic Cc1cc(C)cc(C(=O)NCc2nc(CC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)no2)c1 8986505 TZDSNNSEHJDUCP-UHFFFAOYSA-N 474.521 2.595 0 40 JFAB CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)c1ccc(CSc2nc3ccccc3[nH]2)cc1 9255522 JAEZHYFNBAKTDD-GOSISDBHSA-N 486.619 2.621 0 40 JFAB Cn1cc(Cl)c(C(=O)OCC(=O)Nc2ncc(Br)cc2Br)n1 9290854 CAISVVXWMLXMLK-UHFFFAOYSA-N 452.490 2.789 0 40 JFAB O=C(COCc1nc2ccccc2s1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 9336007 DDBAYUHZLVZWML-UHFFFAOYSA-N 471.604 2.835 0 40 JFAB CC(C)CC(=O)Nc1ccc(C(=O)COC(=O)CN2C(=O)N[C@@]3(CCCC[C@H]3C)C2=O)cc1 9442959 FTTYMMWSFXHMDJ-VOIUYBSRSA-N 457.527 2.898 0 40 JFAB Cc1nn(-c2ccccc2)c(Cl)c1C(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 9575773 CWWGEBDPDYSYHN-FQEVSTJZSA-N 466.925 2.959 0 40 JFAB CCOc1ccccc1OCCCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 9613001 MIPCBZKXHUMTOD-UHFFFAOYSA-N 490.578 2.549 0 40 JFAB O=C(c1ccc(F)cc1)c1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 9662658 RYZIGXXATJNJSW-UHFFFAOYSA-N 482.533 2.969 0 40 JFAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1C(=O)N[C@@]2(CCCC[C@@H]2C)C1=O 9717135 INQDTEHUXGTBQM-SSOJOUAXSA-N 488.585 2.760 0 40 JFAB COc1ccc(CNC(=O)CCC(=O)N2CCC(C(=O)NCCc3ccccc3)CC2)cc1 9971018 HRBZOYMMJXAVRD-UHFFFAOYSA-N 451.567 2.689 0 40 JFAB O=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)Nc1ccc(C(F)(F)F)cc1 10934328 WBPJLNWQWKHNKM-UHFFFAOYSA-N 490.431 2.661 0 40 JFAB CSc1ncc(C(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)n1-c1ccccc1 12520082 VGOAGZOHEAFKSF-OAQYLSRUSA-N 464.547 2.719 0 40 JFAB O=C(N[C@@H]1CCOc2ccccc21)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 12692475 TYUIOKYYASFTRE-HXUWFJFHSA-N 472.563 2.889 0 40 JFAB CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)N2CCC[C@H]2C(=O)O)CC1 12882922 TVQFQMQIUNXHDP-FOIPXRHGSA-N 453.580 2.534 0 40 JFAB biogenic CCOc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(NC(C)=O)c(OC)c2)cc1OCC 13101695 VRBUFTMEQQPJQJ-UHFFFAOYSA-N 479.555 2.710 0 40 JFAB C[C@H]1CN(c2nc3ccccc3nc2NS(=O)(=O)c2ccc3c(c2)OCCO3)C[C@@H](C)O1 13150231 QHMAOBXZKRSEBC-GASCZTMLSA-N 456.524 2.815 0 40 JFAB O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN(c2ncccn2)CC1)c1ccc(F)cc1 14242173 RKSQEJYTTUEPDG-HSZRJFAPSA-N 472.524 2.787 0 40 JFAB O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1occc1COc1ccccc1 14521053 KGMNWWZFBGWRPL-UHFFFAOYSA-N 456.520 2.810 0 40 JFAB CC(=O)N1CCc2cc(NC(=O)CCCCCNC3=NS(=O)(=O)c4ccccc43)ccc21 14896660 UWAMVDFYGYWCOH-UHFFFAOYSA-N 454.552 2.833 0 40 JFAB COCCn1nnnc1[C@@H](c1ccc2ncccc2c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 19594017 NPIGUYZNXNPKDW-RUZDIDTESA-N 487.564 2.504 0 40 JFAB CCN1CCN([C@@H](c2cc3cc(C)c(C)cc3[nH]c2=O)c2nnnn2Cc2ccccc2)CC1 19940794 SHWCXPZXMIDICL-DEOSSOPVSA-N 457.582 2.907 0 40 JFAB COc1ccc(S(=O)(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)cc1F 20111222 IWXMTLCDCGHIBU-UHFFFAOYSA-N 458.533 2.818 0 40 JFAB O=C(Cn1c(=O)n(Cc2nc(-c3ccccc3)no2)c(=O)c2cc3c(cc21)OCO3)c1ccccc1 20562677 ZUPZSSXJLSLXMQ-UHFFFAOYSA-N 482.452 2.873 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(C(=O)Cn3ccc4ccc(Br)cc43)CC2)cc1 20745955 AVRBJCXBWIEGIM-UHFFFAOYSA-N 492.395 2.946 0 40 JFAB CCOC(=O)c1sc2nc(CN3CCOCC3)n(CC(=O)Nc3ccc(CC)cc3)c(=O)c2c1C 21548883 AVJHQYCWLMKJCF-UHFFFAOYSA-N 498.605 2.976 0 40 JFAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)N(c1ccccc1)C(C)C 24633595 OCEUPSMJELJVGN-UHFFFAOYSA-N 472.538 2.865 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(C(=O)CCc3cccc(Br)c3)CC2)cc1 26541624 ZCGALTWCHWZGME-UHFFFAOYSA-N 467.385 2.923 0 40 JFAB Cc1cccc2c(=O)n(CCCC(=O)N(Cc3nc4ccccc4c(=O)[nH]3)C[C@H]3CCCO3)cnc12 27293118 FXTNMBKIKDRWCO-LJQANCHMSA-N 487.560 2.929 0 40 JFAB NC(=O)COc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2cccnc2)cc1 27664561 MZPKUYWYLFWUHX-XMMPIXPASA-N 455.474 2.787 0 40 JFAB O=C(Cn1c(=O)nc(-c2ccco2)c2nc(N3CCOCC3)sc21)OCc1ccccc1 32615706 IGYJVJFTNYNTQC-UHFFFAOYSA-N 452.492 2.693 0 40 JFAB CC[C@H](C)N(CC(=O)Nc1cccc(C)c1C)C(=O)COC(=O)CN1C(=O)[C@H]2CCCC[C@H]2C1=O 32945267 GFZGLGAYUQKYSF-YSIASYRMSA-N 485.581 2.587 0 40 JFAB CC(C)C[C@H](C(=O)O[C@H](C)C(=O)Nc1ccc2c(c1)OCCO2)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 36253169 NMJJOECAJJFSQG-OQIJWPOYSA-N 470.522 2.694 0 40 JFAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccccc3)CC1)n2Cc1cccc2ccccc12 56952862 IEDLQIVCMKEUDQ-UHFFFAOYSA-N 480.572 2.947 0 40 JFAB CCc1cccc(C)c1NC(=O)Cn1cnc2nc(N3CCC(C(=O)NC4CC4)CC3)sc2c1=O 65101372 MCLLMCBSHLYSJL-UHFFFAOYSA-N 494.621 2.858 0 40 JFAB COc1cccc(-c2cn(C)c3c(=O)n(CC(=O)N4CCN(c5ccccc5OC)CC4)cnc23)c1 67235485 WWMLGIRAQJFNJK-UHFFFAOYSA-N 487.560 2.768 0 40 JFAB CCOc1cc([C@H]2NC(=O)NC(CN3CCN(c4ccc(F)cc4)CC3)=C2C(=O)OC)ccc1O 67285739 QDQRGJWXSCSOSK-HSZRJFAPSA-N 484.528 2.533 0 40 JFAB COc1ccc(Cc2nnc(NC(=O)CC[C@@H]3NC(=O)c4ccccc4NC3=O)s2)cc1 95480209 PJKFSJKZMQROTL-KRWDZBQOSA-N 451.508 2.607 0 40 JFAB CC1=C(/C=C\C(C)=C/C=C/C(C)=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)CCC1 96014721 MTGFYEHKPMOVNE-VEAHMPHGSA-N 476.566 2.953 0 40 JFAB CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[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@]4(C)[C@H]3CC[C@]12C 97978893 MTPPQBWTGIHMPB-OPSRXVCNSA-N 494.625 2.512 0 40 JFAB COc1ccc(CN(C(=O)CN(c2ccc(F)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)cc1 223072036 PFDOXQVXYQUALE-KRWDZBQOSA-N 493.601 2.932 0 40 JFAB CCc1ccc(N(CC(=O)N(CCc2ccccc2)[C@@H](CC)C(=O)NC)S(C)(=O)=O)cc1 223480978 AYKQMHPGHLFQTM-QFIPXVFZSA-N 459.612 2.611 0 40 JFAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 224296950 NCQPRLGQKIRSBL-QGZVFWFLSA-N 481.565 2.920 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 224649085 GGFUXPXIGHYVFY-LJQANCHMSA-N 459.612 2.959 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 225195398 CJAXVWIZIVVUSA-SFHVURJKSA-N 453.564 2.769 0 40 JFAB COC(=O)c1cc(NC(=S)NC2CCN(C(=O)c3ccccc3)CC2)cc(C(=O)OC)c1 225226990 RILJBRAQWDYSBH-UHFFFAOYSA-N 455.536 2.851 0 40 JFAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 225474411 XMRVBNGBXCDHRB-FXAWDEMLSA-N 471.579 2.553 0 40 JFAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C)cc1NS(C)(=O)=O 225485217 ANATXORXIPDYNC-WOJBJXKFSA-N 457.581 2.977 0 40 JFAB COc1ccc(OC)c(N([C@H](C)C(=O)NCCOc2cc(C)cc(C)c2)S(C)(=O)=O)c1 260885930 AZPYPOKBMUOUEH-QGZVFWFLSA-N 450.557 2.670 0 40 JFAB CCOC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)CC1 408527702 FKDQSHDDSYFBNS-UHFFFAOYSA-N 464.515 2.807 0 40 JFAB COc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(OC)c(OC)c3)C2)c(OC)c1 408557787 HTWOBHMHSNXMRI-OAHLLOKOSA-N 464.540 2.760 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)COc1ccc(S(=O)(=O)NC(C)(C)C)cc1 408589509 FXMYIBXGOHORAD-UHFFFAOYSA-N 480.539 2.585 0 40 JFAB Cc1cc(NC(=O)COC(=O)CCN2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)c(C)cc1Br 408660441 LMPQAZCTYFJMEJ-FEBSWUBLSA-N 477.355 2.969 0 40 JFAB Cc1nccn1CCOc1cccc(CN2CC[C@H](O)[C@@](O)(COc3cccc(F)c3)C2)c1 585281213 GTXUMILHRSWQIT-DQEYMECFSA-N 455.530 2.786 0 40 JFAB Cc1ccc(-n2cnnn2)cc1NC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 642636798 HQKOYZFWERUVLE-UHFFFAOYSA-N 477.550 2.662 0 40 JFAB O=C(c1ccc2c(c1)CNCCCCCCCN2C(=O)c1cccnc1)N1CCN(CCO)CC1 643584149 VFYLGSPJIJSWSJ-UHFFFAOYSA-N 479.625 2.532 0 40 JFAB COCCn1c(SCC(=O)N(C)Cc2ccccc2)nc2cc(C(=O)OC)ccc2c1=O 3052167 WJJZWDJNLCLXRZ-UHFFFAOYSA-N 455.536 2.580 0 40 JFAB C[C@@]12CC[C@@H](O)[C@@](C)(CO)[C@H]1Cc1sc(NC(=O)C3CCC3)nc1[C@H]2CC(=O)NC1CC1 4222451 SEULASGOLWXYPL-FJPMOXAOSA-N 461.628 2.966 0 40 JFAB biogenic,in-vitro O=C(CSc1nnc(-c2ccc(NS(=O)(=O)c3ccccc3)cc2)o1)NC[C@@H]1CCCO1 4400058 SZDPTXGDDAMOOQ-KRWDZBQOSA-N 474.564 2.925 0 40 JFAB CCc1ccc2[nH]c(=O)c(CN(CCN(CC)CC)C(=S)NCCCN3CCOCC3)cc2c1 6197728 LAMKXKWNBSJADI-UHFFFAOYSA-N 487.714 2.831 0 40 JFAB Cc1nn(CC(=O)N[C@@H](C)c2ccc3c(c2)OCO3)c(C)c1S(=O)(=O)N1CCc2ccccc21 8776206 KRFWESPKPZDWGZ-HNNXBMFYSA-N 482.562 2.857 0 40 JFAB CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CCNC(C)=O)c1 8880277 GLKYWAGOVOMBDL-UHFFFAOYSA-N 481.958 2.563 0 40 JFAB C[C@@H](Sc1nnc(CC(=O)Nc2ccc(F)cc2)n1C)C(=O)Nc1ccc2c(c1)OCO2 9264080 SHNMIENSGLFLPB-GFCCVEGCSA-N 457.487 2.983 0 40 JFAB COc1ccc(CCNC(=O)Cn2ccn3nc(-c4ccc(OC)c(OC)c4)cc3c2=O)cc1OC 9327560 DHCHGRPFKJSHBT-UHFFFAOYSA-N 492.532 2.556 0 40 JFAB Cc1nc2n(n1)-c1nnc(SCC(=O)N3CCOCC3)n1-c1sc3c(c1-2)[C@@H](C)CCC3 9479921 TYHLQYCQCJBODD-NSHDSACASA-N 457.585 2.589 0 40 JFAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1 9516862 YANQHFILZAFOLG-UHFFFAOYSA-N 489.484 2.867 0 40 JFAB C[C@H](NC(=O)c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1)c1ccc2c(c1)OCCO2 9529980 PRSQIUPHUXLJJF-ROOHIHILSA-N 473.576 2.629 0 40 JFAB O=C(CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O)NC(=O)Nc1ccc2c(c1)OCO2 9594690 XGEIDAVEUNCIRN-AREMUKBSSA-N 486.484 2.753 0 40 JFAB Cc1cc(C)cc(N(CC(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)S(C)(=O)=O)c1 9667729 RFHATEUCEIWRSI-LJQANCHMSA-N 459.568 2.617 0 40 JFAB COCCN(Cc1nc2ccccc2c(=O)[nH]1)S(=O)(=O)c1ccc(OC)c(Br)c1 9670724 LZRCZQRFEVHZFH-UHFFFAOYSA-N 482.356 2.532 0 40 JFAB CN(c1ccc(OCC(=O)Nc2ccc(-n3cnnn3)cc2)cc1)S(=O)(=O)c1cccs1 9712099 XUXQNZPNVMBBCM-UHFFFAOYSA-N 470.536 2.566 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)[C@@H]1CCCN1C(=O)c1cccs1 9715559 YBHOIRLCSWLATK-INIZCTEOSA-N 457.537 2.582 0 40 JFAB COc1ccc(-c2nnc3n(Cc4ccc(Br)cc4)c4c(=O)n(C)c(=O)n(C)c4n23)cc1 10969607 VNJJRSXCHUZNIB-UHFFFAOYSA-N 495.337 2.568 0 40 JFAB C[C@@H](NC(=O)c1ccc(NC(=O)CSc2nncn2C)cc1)c1ccc2c(c1)OCCO2 11521032 GDVXUYDSTHIHTJ-CQSZACIVSA-N 453.524 2.808 0 40 JFAB COC[C@@H](C)NC(=O)c1cc(-c2ccc(OC)cc2)nc2c1c(C)nn2[C@H]1CCS(=O)(=O)C1 11696161 OQGFEBLRYCCLQM-PBHICJAKSA-N 472.567 2.540 0 40 JFAB COC(=O)c1ccc(Cl)c(NS(=O)(=O)c2cc(N3C(=O)CCC3=O)ccc2OC)c1 12201341 FBGGDMSPSULGFP-UHFFFAOYSA-N 452.872 2.589 0 40 JFAB O=C(Cn1c(=O)n2nc(-c3cccnc3)nc2c2c3c(sc21)CCC3)NCc1ccccc1 12409566 COZQJMUFFWCPFB-UHFFFAOYSA-N 456.531 2.973 0 40 JFAB CCOC(=O)N1CCN(C[C@H](O)COc2ccc(Br)cc2Br)CC1 12420348 AMOFVGIZBXKKCZ-ZDUSSCGKSA-N 466.170 2.725 0 40 JFAB O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1)Nc1ccc(N2CCCC2)cc1 12589259 QFRBODODSGTHRQ-UHFFFAOYSA-N 464.538 2.510 0 40 JFAB CCOC(=O)c1c(NC(=O)COC(=O)CCOc2ccc(C)cc2)sc(C(=O)NC)c1C 13007801 QHFIMGMAPCGMJD-UHFFFAOYSA-N 462.524 2.852 0 40 JFAB COc1ccc(C(=O)NCc2nnc3ccccn23)cc1S(=O)(=O)NCc1ccc(Cl)cc1 13119988 KTTKBDGLYVBCPC-UHFFFAOYSA-N 485.953 2.800 0 40 JFAB COCCN(C(=O)CCC(=O)Nc1cc(C)on1)[C@H](C(=O)NC[C@H]1CCCO1)c1ccccc1C 13505849 HZRDMYUUOIVLIN-DVECYGJZSA-N 486.569 2.522 0 40 JFAB O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)C1CCN([C@H]2CCS(=O)(=O)C2)CC1 14113310 XZCPYITWYCEPAJ-FQEVSTJZSA-N 457.600 2.509 0 40 JFAB CNS(=O)(=O)c1cc(NC(=O)CSc2nc3ccccc3c(=O)n2[C@H](C)COC)ccc1C 14200678 VWUUACGZSVZOED-OAHLLOKOSA-N 490.607 2.551 0 40 JFAB O=C(CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)Nc1cccc2ncccc12 14242376 XTFOHOQUODCFFC-UHFFFAOYSA-N 466.519 2.956 0 40 JFAB CCN(CC)S(=O)(=O)c1cc(C(=O)N2C[C@@H](C(=O)N(C)C)Oc3ccccc32)ccc1Cl 15201522 FAHTUTXOWOXIJX-IBGZPJMESA-N 479.986 2.867 0 40 JFAB O=C(c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)N1CCN(c2cccc(Cl)c2)CC1 15591324 XMYFCBHYWHMOHE-UHFFFAOYSA-N 484.405 2.977 0 40 JFAB COC(=O)c1ccc(C(=O)OC)c(NS(=O)(=O)c2cc(Br)ccc2OC)c1 16120394 HGKXVOVLKXCWIJ-UHFFFAOYSA-N 458.286 2.832 0 40 JFAB Cc1ccc(NC(=O)CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)cc1 16594342 DZIZIOHXBWATAJ-UHFFFAOYSA-N 493.545 2.676 0 40 JFAB COc1ccccc1CCNC(=O)C(=O)NC[C@H](c1ccco1)S(=O)(=O)c1ccc(Cl)cc1 16973172 PPWUMOJZWQDYDS-OAQYLSRUSA-N 490.965 2.932 0 40 JFAB CC(C)(C)N1C(=O)[C@@H]2[C@@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O 20566789 RBNLYMOUHXHXMX-FVJVTNMWSA-N 498.377 2.916 0 40 JFAB O=C(CC[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)N1CCC(O)(c2ccc(Cl)cc2)CC1 20737965 MXILGBQONRNOPX-IBGZPJMESA-N 499.951 2.780 0 40 JFAB COc1ccc(CN(C(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)[C@H]2CCS(=O)(=O)C2)cc1 21786243 QWUZMGBGTINKGY-SFHVURJKSA-N 484.530 2.951 0 40 JFAB Cc1ccc2nc(COc3ccccc3NC(=O)CN3C(=O)c4ccccc4C3=O)cc(=O)n2c1 21943571 LTVDAUPDKNQNFF-UHFFFAOYSA-N 468.469 2.817 0 40 JFAB CN(CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)S(=O)(=O)c1cccs1 22398020 JWFQENIJPOQMSO-UHFFFAOYSA-N 463.503 2.863 0 40 JFAB CCc1ccc(-c2noc(CN3CCN(S(=O)(=O)c4ccc5c(c4)OCCCO5)CC3)n2)cc1 23956785 GLIGWYPOUSOCCY-UHFFFAOYSA-N 484.578 2.967 0 40 JFAB COc1ccccc1-n1nnnc1SCC(=O)NCc1c(C)nn(Cc2ccccc2)c1C 24785563 RCLAMJDETVNWPR-UHFFFAOYSA-N 463.567 2.941 0 40 JFAB O=C(NCCCN1CCN(c2ncccn2)CC1)c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1 25050690 INVMALHMZYBJIF-UHFFFAOYSA-N 492.584 2.867 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN([C@@H](C)c3nc(N)nc(Nc4ccccc4)n3)CC2)cc1C 30629675 VOYOZYJGFNJQAZ-SFHVURJKSA-N 467.599 2.882 0 40 JFAB COc1cc([C@@H]2CC(=O)N=C3NC=NN32)ccc1OCC(=O)Nc1ccc(Br)cc1C 38186023 JWBYLOQVHYOGIL-INIZCTEOSA-N 486.326 2.960 0 40 JFAB CCN(CC(=O)NCc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Br)cc1 39985362 LHLJTGOACMWYHH-UHFFFAOYSA-N 455.330 2.505 0 40 JFAB Cc1ccc(Nc2nn(CN(C)CC(=O)N[C@H]3CCS(=O)(=O)C3)c(=S)s2)cc1Cl 40149147 TZSBGBRPZLDNHR-ZDUSSCGKSA-N 476.049 2.572 0 40 JFAB CC(C)(C)OC(=O)N1CCC[C@H](C(=O)N[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3F)C2)C1 40149865 PYPFCGCKGRGDQK-DOTOQJQBSA-N 487.569 2.881 0 40 JFAB Cc1ccc(Cn2c(CN3CCN(c4cccc(Cl)c4)CC3)nc3c2c(=O)n(C)c(=O)n3C)cc1 57122089 OEXZBUAVBZWNTL-UHFFFAOYSA-N 493.011 2.766 0 40 JFAB CC(C)C[C@@H](CNC(=O)N[C@@H](CN(C)C1CCN(C)CC1)c1ccccc1)N1CCOCC1 71846865 LQQLSICXMIIJOV-DQEYMECFSA-N 459.679 2.800 0 40 JFAB COCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cc(C)n(CCCN2CCOCC2)c1C 223003216 CKCYBLDNMDAPEC-PKTZIBPZSA-N 457.644 2.841 0 40 JFAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 223054280 PJRSEODIIUHCPL-HZPDHXFCSA-N 491.997 2.817 0 40 JFAB CCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(C)(=O)=O 223399716 ULVRWRAEARVAIP-NRFANRHFSA-N 466.003 2.828 0 40 JFAB COC(=O)c1ccc(CS(=O)(=O)N(C)Cc2nc(-c3ccc(OC)c(OC)c3)no2)cc1 223638248 YKCNPMWCSHTWSJ-UHFFFAOYSA-N 461.496 2.502 0 40 JFAB CN1CCN(S(=O)(=O)Cc2ccc(C(=O)NCCOc3ccccc3C(C)(C)C)cc2)CC1 223721366 MKJSGVXVRQPVJB-UHFFFAOYSA-N 473.639 2.870 0 40 JFAB CNC(=O)[C@H]1CN(CCc2ccccc2)CCN1C(=O)c1cccnc1Oc1ccc(C)nc1 257234998 GVYRROZRMPBOLX-HSZRJFAPSA-N 459.550 2.692 0 40 JFAB Cc1cc(N2CCC[C@@](O)(CN(C)C(=O)c3cccc(OCCCN)c3)C2)c2cnccc2n1 257300934 RWHKCOKNQAVLRH-AREMUKBSSA-N 463.582 2.769 0 40 JFAB COc1cccc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1 260821512 YEJUIVMYJBBNMJ-LJQANCHMSA-N 489.638 2.836 0 40 JFAB CCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)c(Cl)c1 408556584 IRGVUJMYHGKYDN-UHFFFAOYSA-N 469.966 2.895 0 40 JFAB COc1ccc(NC(=O)CSc2nnc(CNC(=O)COc3c(C)cccc3C)n2C)cc1 409059719 NQAYUXLSBKKHSS-UHFFFAOYSA-N 469.567 2.867 0 40 JFAB CC(=O)N1CCN(CC2(O)CCN(c3ccccc3F)CC2)C[C@@](O)(COc2cc(C)cc(C)c2)C1 585286639 HGDBIWFBUADOPO-NDEPHWFRSA-N 499.627 2.748 0 40 JFAB COc1ccc(CCN(C)C(=O)Cn2nnc(-c3ccccc3Br)n2)cc1OC 3349070 ZEHFUSKWIBNVFF-UHFFFAOYSA-N 460.332 2.821 0 40 JFAB COc1cccc(OC)c1C(=O)OCC(=O)NCC(=O)Nc1ccc(Br)cc1C 3394713 LSSGVVCMMDVINH-UHFFFAOYSA-N 465.300 2.686 0 40 JFAB CCCNS(=O)(=O)c1ccc(OCCOc2ccc(S(=O)(=O)NCCC)cc2)cc1 4769283 YSFDZRZLWMCFFN-UHFFFAOYSA-N 456.586 2.521 0 40 JFAB O=C(OC[C@@H](O)[C@@H]1O[C@H](c2ccccc2)O[C@H](COC(=O)c2ccccc2)[C@@H]1O)c1ccccc1 5732569 PBDQBYAPPGCVBX-PXYUTCIWSA-N 478.497 2.905 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1CCC(Cc2ccccc2)CC1 8694100 WQGBIXWVRXFTFM-UHFFFAOYSA-N 487.622 2.609 0 40 JFAB CCOC(=O)c1cccc(NC(=O)[C@H]2[C@@H]3C(=O)N4[C@@H](c5ccco5)CC(=O)[C@@H](C)[C@@H]4[C@]34C=C[C@H]2O4)c1 8764746 NSUJNRIEBKWESB-CYVJUNSASA-N 490.512 2.896 0 40 JFAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)Nc1ccc(-n2cnnn2)cc1 9125404 FXSBSOOBEISTDH-UHFFFAOYSA-N 476.518 2.675 0 40 JFAB C[C@@H](C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1)N(C)CC(=O)Nc1cccc(F)c1 9173358 MIBOJGCXALDHEH-KRWDZBQOSA-N 476.574 2.898 0 40 JFAB Cn1c(CC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1nncs1 9289826 ZDWBSCIELBOEEI-UHFFFAOYSA-N 458.356 2.885 0 40 JFAB COc1ccc(-c2noc(CNC(=O)COc3cc(O)c4c(c3)OC(C)(C)CC4=O)n2)cc1 9486119 NIODALNISOPTRF-UHFFFAOYSA-N 453.451 2.890 0 40 JFAB COc1ccc(NC(=O)CSc2ccc3nnc(CCNC(=O)c4ccc(OC)cc4)n3n2)cc1 9578600 BMWIBJPZPBWLNZ-UHFFFAOYSA-N 492.561 2.845 0 40 JFAB O=C(NCc1ccccc1CN1CCCC1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 9579471 WYCONYPCGZKFNE-UHFFFAOYSA-N 499.633 2.771 0 40 JFAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)Cn2nnn(-c3ccccc3)c2=O)cc1OC 9664078 KOKUSVRXIDJNIE-IBGZPJMESA-N 490.545 2.886 0 40 JFAB CS(=O)(=O)CC[C@@H](NC(=O)c1ccccc1)C(=O)Nc1ccc2c(c1)OC1(CCCC1)O2 9995260 UKXHHXNMENUULN-GOSISDBHSA-N 458.536 2.900 0 40 JFAB Cc1cn2c3c(=O)n(CC(=O)OCc4ccccc4)c(=O)n(C)c3nc2n1[C@H](C)c1ccccc1 10233497 QEHLAXSFICKIFC-GOSISDBHSA-N 471.517 2.811 0 40 JFAB O=C(CCc1nc(-c2ccc(F)cc2)no1)N1CCC(NS(=O)(=O)c2cccs2)CC1 11451804 SACNYEIWMFGOGN-UHFFFAOYSA-N 464.544 2.839 0 40 JFAB O=C(CN(Cc1ccccc1F)C(=O)Cn1nnc(-c2ccc(F)cc2)n1)NC1CCCC1 12480246 SJXFOEMCLFJIFC-UHFFFAOYSA-N 454.481 2.706 0 40 JFAB CC1(C)OC[C@@H]([C@H]2O[C@@H]3OC(C)(C)O[C@H]3[C@@H]2OC(=O)CCCNC(=O)OCc2ccccc2)O1 12655277 WRZCTNADBXUVGP-KTIPNOMGSA-N 479.526 2.633 0 40 JFAB COc1cc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)cc(OC)c1 12892859 NDAAMYNJNBVAQK-BQYQJAHWSA-N 450.944 2.904 0 40 JFAB O=C(CN(Cc1ccccc1Cl)C(=O)CCC(=O)Nc1nccs1)NC[C@@H]1CCCO1 13151089 YIWHRILLKBNVBU-INIZCTEOSA-N 464.975 2.839 0 40 JFAB CCS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(I)cc2)Oc2ccccc21 13678528 YDEDTQZLOJVFRC-INIZCTEOSA-N 472.304 2.847 0 40 JFAB O=C(c1ccc(Cn2nnc3ccccc32)cc1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 14129149 JUOPBPFGHNXDLZ-UHFFFAOYSA-N 497.527 2.905 0 40 JFAB O=S(=O)(c1cccc(Cl)c1)N1CCN(c2ncnc3c2nnn3-c2ccc(F)cc2)CC1 15884146 BUAQARPQZKEIEC-UHFFFAOYSA-N 473.921 2.514 0 40 JFAB O=C(OCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1Br 16742942 QCSTYEUVPOYEMJ-UHFFFAOYSA-N 470.341 2.706 0 40 JFAB Cc1cc(C(=O)COC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)c(C)n1C[C@H]1CCCO1 22707484 BWKQDSAKZKLKNK-OAHLLOKOSA-N 454.932 2.624 0 40 JFAB CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)NCCc1ccccc1F 23643261 YVSWNXLOVUXWSN-OAQYLSRUSA-N 450.532 2.649 0 40 JFAB COc1ccc([C@H]2CCCN2CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(OC)c1 23820231 SLCPRLOPODMZDT-JOCHJYFZSA-N 467.566 2.914 0 40 JFAB COc1ccc(C(=O)N2CCN(c3ccccc3O)CC2)cc1S(=O)(=O)N1CCCC[C@H]1C 26525522 DTKXSTXVTQYNND-GOSISDBHSA-N 473.595 2.926 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCN(CC(=O)N2CC[C@@H](C)Sc3ccccc32)CC1 35388419 AZTAWKCEUTZRMN-OAHLLOKOSA-N 464.613 2.515 0 40 JFAB CC1CCC(NC(=O)CN2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)CC1 35413736 MVWWUVPATXFHDP-UHFFFAOYSA-N 464.451 2.512 0 40 JFAB CCN(CC(=O)Nc1cc(OC)c(OC)cc1C(=O)OC)S(=O)(=O)c1ccc(Cl)cc1 39985974 ANGFFDOYOCJKJW-UHFFFAOYSA-N 470.931 2.793 0 40 JFAB O=C(Cn1cnc2c(nnn2Cc2cc(F)cc(F)c2)c1=O)Nc1ccc(Br)cc1 40478087 SVPPBQQLMNRJDH-UHFFFAOYSA-N 475.253 2.716 0 40 JFAB C[C@H](COCC(F)(F)F)NC(=O)c1ccc(S(=O)(=O)NCCc2cccs2)cc1 58111632 RLOUKBRHZOCTDP-CYBMUJFWSA-N 450.504 2.966 0 40 JFAB CCCCS(=O)(=O)Nc1ccc([C@H]2OCC(=O)N(Cc3ccc(OC)cc3)[C@@H]2CO)cc1 72321324 PKFPOIDEPXPECZ-FYYLOGMGSA-N 462.568 2.698 0 40 JFAB biogenic,in-vitro CN(C)c1cccc(C(=O)N2CCN(C(=O)c3nnn4c3CO[C@@H](c3ccc(Cl)cc3)C4)CC2)c1 97161396 RWWOPIBHTYQVBH-JOCHJYFZSA-N 494.983 2.867 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 222843155 ZGCCCKZHAWJRQM-INIZCTEOSA-N 482.002 2.586 0 40 JFAB CCOc1ccc(-c2noc(CNS(=O)(=O)c3nnc(NC(=O)c4ccccc4)s3)n2)cc1 223329362 KPKPEFZBZPMBSI-UHFFFAOYSA-N 486.535 2.718 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1C)S(C)(=O)=O 223856914 ZQYWOUNTNDIDND-SFHVURJKSA-N 463.575 2.844 0 40 JFAB O=C(NCCOc1ccc(F)cc1)[C@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 223997086 UADIYMVVUVZXDZ-JOCHJYFZSA-N 456.495 2.977 0 40 JFAB C[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 224106533 UACAXIKGVSGQEU-LJQANCHMSA-N 497.617 2.740 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 224241783 MOSHEGKDOIHXED-NRFANRHFSA-N 463.575 2.844 0 40 JFAB CS(=O)(=O)N(CC(=O)NCc1cccc(CN2CCOCC2)c1)c1ccc(Cl)c(Cl)c1 224716377 GJXFTOHZCLKWSV-UHFFFAOYSA-N 486.421 2.908 0 40 JFAB Cc1ccc(-c2noc(CN(C)C(=O)[C@@H](C)Oc3ccc(N(C)S(C)(=O)=O)cc3)n2)cc1 224903252 DVRNURLOULHZPE-MRXNPFEDSA-N 458.540 2.867 0 40 JFAB COc1ccc(S(=O)(=O)N(C)CC(=O)N(C)Cc2nc(-c3cccc(Cl)c3)no2)cc1 225762490 OWSZMYDAZUVHNZ-UHFFFAOYSA-N 464.931 2.678 0 40 JFAB CNC(=O)[C@@H]1CN(CCc2ccccc2)CCN1C(=O)C1(C)CCN(Cc2ccccc2)CC1 257265943 MAYZRQNBFKYISU-VWLOTQADSA-N 462.638 2.790 0 40 JFAB COc1ccc(S(=O)(=O)N(CC(=O)NCCCn2ccnc2)c2cccc(Cl)c2)cc1 408617118 HSBDHNPWGBSDIN-UHFFFAOYSA-N 462.959 2.947 0 40 JFAB COc1ccc(N(CC(=O)NCCCN2CCOCC2)S(=O)(=O)c2ccc(C)cc2)cc1Cl 408625605 VQNGWZLYUZPNSG-UHFFFAOYSA-N 496.029 2.691 0 40 JFAB Cc1cccc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2C)c1 883751 PSKVDWLWUXXZQD-UHFFFAOYSA-N 487.607 2.542 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)o3)c(=O)n2[C@H]1c1cc(OC)ccc1OC 1212364 SPLPGNKSPDLDRP-JCAJYURWSA-N 468.531 2.717 0 40 JFAB NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)cc1 2642068 XAQKOYQRWUTDMB-VGOFMYFVSA-N 483.571 2.737 0 40 JFAB CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)c1 3324104 TZAPUKRYXCFMEA-UHFFFAOYSA-N 476.624 2.829 0 40 JFAB C[C@H](OC(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)cc1)c1nc2ccccc2c(=O)[nH]1 8631587 NHWORAJULMQYDT-OAGGEKHMSA-N 471.535 2.639 0 40 JFAB COc1ccc(C2=NN3[C@H](C2)c2cccc(OC)c2OC32CCN(S(C)(=O)=O)CC2)cc1 9234178 ULMSMFOZTGMJAK-HXUWFJFHSA-N 457.552 2.999 0 40 JFAB C[C@H](c1ccccc1)n1c(SCC(=O)NCCN2C(=O)CSC2=O)nc2ccccc2c1=O 9282829 VREONGKOXSWOBB-OAHLLOKOSA-N 482.587 2.910 0 40 JFAB Cc1ccc(S(=O)(=O)NCC2CCC(C(=O)NCC(=O)NCCc3ccccc3)CC2)cc1 9420127 VTJRCKATNCOIJV-UHFFFAOYSA-N 471.623 2.555 0 40 JFAB O=C(CNC(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12)Nc1cc(Cl)ccc1Cl 9442950 NBWLSACQMLUTRT-UHFFFAOYSA-N 485.374 2.973 0 40 JFAB COC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cc(Cl)ccc3OC)CC2=O)cc1 9525961 HHJMZCWLENFAHO-CQSZACIVSA-N 460.870 2.670 0 40 JFAB COc1ccc(NC(=O)CSc2nnc(C)n2C2CC2)cc1S(=O)(=O)N1CCCCC1 9642895 SJODXZPPSJLYIM-UHFFFAOYSA-N 465.601 2.835 0 40 JFAB CC(=O)Nc1ccc(NC(=O)[C@H]2C[C@@H](O)CN2S(=O)(=O)c2ccc3ccccc3c2)cc1 9661846 YTYQSIFFULNRNZ-IFMALSPDSA-N 453.520 2.561 0 40 JFAB CCOC(=O)c1c(NC(=O)c2ccccc2S(=O)(=O)CC)sc2c1CCN(C(C)=O)C2 9707700 QCIPBHGYHOQZCS-UHFFFAOYSA-N 464.565 2.875 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CNC(=O)c2cccc(C)c2)c1 9883258 AHOBLQUOHGMIEP-UHFFFAOYSA-N 495.985 2.591 0 40 JFAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)OCC(=O)Nc1ccccc1C)n2CC(C)C 10072015 OBLAWBIXQPJXPC-UHFFFAOYSA-N 483.569 2.765 0 40 JFAB COC(=O)C1=C(CS(=O)(=O)c2ccc(OC)c(OC)c2)NC(=O)N[C@@H]1c1cccc(Cl)c1 10273541 FCYXVKBKQSUPIY-LJQANCHMSA-N 480.926 2.612 0 40 JFAB Cn1c(=O)c2c(nc(N3CCCCCC3)n2C[C@H](O)COc2ccc(Cl)cc2Cl)n(C)c1=O 10386204 HCVAEEODEOVZDB-HNNXBMFYSA-N 496.395 2.561 0 40 JFAB COc1ccc(-c2nnn(CC(=O)N(CC(=O)NC(C)(C)C)c3cc(C)ccc3C)n2)cc1OC 12476347 CDCDKIXXIGXJLX-UHFFFAOYSA-N 480.569 2.922 0 40 JFAB CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 12887623 DKCFWSQUZIKBRF-UHFFFAOYSA-N 451.495 2.850 0 40 JFAB Cc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c(C(N)=O)c(C)c1C 12976685 BJCSNUCTIRXBPQ-UHFFFAOYSA-N 462.597 2.621 0 40 JFAB COc1ccc(-n2c(SCC(=O)NC(N)=O)nc3sc4c(c3c2=O)CCCS4)cc1 13000703 MKLRNKDINMOXSR-UHFFFAOYSA-N 462.578 2.781 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(=O)O)cc3)c(=O)n2[C@@H]1c1ccc(F)cc1 13139595 XNKILWFYEHUPLW-VOMPUTFMSA-N 466.490 2.636 0 40 JFAB CCC[C@@H](C(=O)NC[C@H]1CCCO1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1ccc(F)cc1 13502854 GMVXCGOYUHEDFB-IRLDBZIGSA-N 491.585 2.601 0 40 JFAB COCCNC(=O)[C@@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1cc(C)ccc1C 13509283 BTTGBMWRWDPYKB-RUZDIDTESA-N 472.549 2.980 0 40 JFAB CC[C@@H](C(=O)Nc1ccccc1C(=O)N1CCOCC1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716701 OBDDHFFRBYAEID-QFIPXVFZSA-N 473.595 2.959 0 40 JFAB Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N1CCN(CN2C(=O)NC3(CCCC3)C2=O)CC1 14231860 VKLNSCKMJMQHKA-UHFFFAOYSA-N 476.643 2.729 0 40 JFAB Cc1cccc(C)c1NC(=O)[C@H](c1cccn1C)N(C(=O)C[C@@H]1NC(=O)NC1=O)c1ccccc1 15413650 JZKLBVLGBUMJBI-CVDCTZTESA-N 473.533 2.953 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)CC2)cc1 16019716 UYLSXTRTDREDHC-UHFFFAOYSA-N 484.578 2.532 0 40 JFAB COC(=O)C1CCN(C(=O)Nc2ccc(C)c(NC(=O)N3CCC(C(=O)OC)CC3)c2)CC1 16097246 GCUPYRBIJRGONE-UHFFFAOYSA-N 460.531 2.829 0 40 JFAB O=C(CSc1nnc([C@@H]2COc3ccccc3O2)o1)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 17659270 URNVGPWIPTUQSB-LPHOPBHVSA-N 487.559 2.895 0 40 JFAB COc1ccc(C(=O)N/C(=C\c2cn(C)c3ccccc23)C(=O)N2CCN(C)CC2)cc1OC 19720244 KXMPQGZPHXZVGK-QNGOZBTKSA-N 462.550 2.740 0 40 JFAB CCOC(=O)C1=C(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)NC(=O)N[C@@H]1c1ccc(C)cc1 20560281 RBEAOMUQUAXASP-RUZDIDTESA-N 492.576 2.713 0 40 JFAB CCOC(=O)c1ccc(N2C(=O)C=C(NCCCN3CCN(c4ccc(F)cc4)CC3)C2=O)cc1 25183400 PIIXKNAQPRBRII-UHFFFAOYSA-N 480.540 2.561 0 40 JFAB NC(=O)c1ccc(NC(=O)CN2CCN(Cc3nc(-c4cccc(C(F)(F)F)c4)no3)CC2)cc1 32892949 ACGAWAJGGZCTNG-UHFFFAOYSA-N 488.470 2.611 0 40 JFAB CCOc1ccc(-n2ncc(C(=O)N3CCC[C@@H]3C(=O)Nc3ccc(OC)cc3)c2C)nn1 40146716 DCGHHGYFQMRSJF-LJQANCHMSA-N 450.499 2.621 0 40 JFAB CCOC(=O)NC1CCN(C(=O)c2cccc(S(=O)(=O)NCc3cccs3)c2)CC1 57996059 SWTNXXONAMTXPK-UHFFFAOYSA-N 451.570 2.577 0 40 JFAB CC[C@H](CCNC(=O)CCCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C)N1CCCC1=O 58268034 BOMIPFARVOQHLI-IQGLISFBSA-N 454.571 2.673 0 40 JFAB CN(C[C@H]1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)C(F)F)cc2)C1)C(=O)OC(C)(C)C 62566476 IFNWHYCZVCHXNA-CQSZACIVSA-N 482.571 2.951 0 40 JFAB CC(C)[C@H](NC(=O)CN1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O)c1ccc2c(c1)OCCO2 62580852 IVVRIMIZTOGNBL-RDPSFJRHSA-N 476.533 2.916 0 40 JFAB COC(=O)c1cn(-c2cc(OC)c(OC)c(OC)c2)cc2c(=O)n(-c3ccc(OC)cc3)nc1-2 100253202 UFELQSSTUPEQCB-UHFFFAOYSA-N 465.462 2.949 0 40 JFAB CCn1cc(/C=c2\sc3n(c2=O)[C@H]2c4ccccc4O[C@](C)(N=3)[C@H]2C(=O)Nc2ccccc2C)cn1 102655477 IWRKXQLLBURSTF-IEJYFQELSA-N 499.596 2.850 0 40 JFAB COc1ccc(S(=O)(=O)N(C)CC(=O)NCCOc2ccc(C(C)(C)C)cc2)cc1OC 223660269 VLNVYWFUUREWGP-UHFFFAOYSA-N 464.584 2.817 0 40 JFAB CCc1ccc(OCCNC(=O)CN(c2ccccc2Br)S(C)(=O)=O)cc1 223695219 XDLMLJZICHBOMF-UHFFFAOYSA-N 455.374 2.973 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O 225225358 XIUQCEXKGUTVHH-INIZCTEOSA-N 482.002 2.586 0 40 JFAB CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O 225390411 JNWLDIQBTFOODR-INIZCTEOSA-N 482.002 2.586 0 40 JFAB COC(=O)[C@H]1CN(C(=O)c2ccc3c(c2)S(=O)(=O)N=C(C)N3CC(C)C)c2ccccc2O1 225867479 SSFLAQLJAZYNBA-HXUWFJFHSA-N 471.535 2.851 0 40 JFAB C[C@H]1C[C@@H](C)CN(c2cc(N3CCCCCC3)nc(NC(=S)NCCN3CCOCC3)n2)C1 225904690 QNDODKRXXJEXMG-BGYRXZFFSA-N 475.707 2.958 0 40 JFAB COc1cccc(CN(C(=O)CN(c2ccc(F)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)c1 260769824 HWZJAIIYQNSZMS-QGZVFWFLSA-N 493.601 2.932 0 40 JFAB CN(Cc1ccccc1)C(=O)C[C@]1(COc2ccc(F)cc2)CN(C(=O)c2ncccn2)CCO1 585287602 ZKOSYHCPPIAVFP-AREMUKBSSA-N 478.524 2.955 0 40 JFAB CNC(=O)C12CCCCN(C(=O)c3cccnc3OC)CCOc3ccccc3C(=O)N(CC1)CC2 643574265 LZYJYNKXGNNDGB-UHFFFAOYSA-N 494.592 2.764 0 40 JFAB CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(N(C)C)cc2)c2c(n(C)c(=O)n(C)c2=O)N1 959869 MCNITFHIYJQSDS-OAQYLSRUSA-N 460.534 2.725 0 40 JFAB O=C(Cc1ccc(-n2c(=O)[nH]c3ccsc3c2=O)cc1)N1CCC(N2CCCCC2)CC1 4790143 IGLUHVTWGUNZDA-UHFFFAOYSA-N 452.580 2.760 0 40 JFAB CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C)C(=O)NCc2ccccc2)cc1 6601015 GBPJEYNSXONSKU-CQSZACIVSA-N 467.551 2.575 0 40 JFAB CCCN(C(=O)CSc1ccc2c(c1)OCCCO2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 8777516 ZHYYLEPXISKPFY-UHFFFAOYSA-N 496.589 2.864 0 40 JFAB O=C(CCN1C(=O)NC2(CCCC2)C1=O)Nc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 9126901 SQSXGLUENTWIAM-UHFFFAOYSA-N 474.514 2.820 0 40 JFAB O=C(COC(=O)c1ccccc1NCCO)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 9162869 SFCSIYOZWVOZRU-UHFFFAOYSA-N 467.444 2.742 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NN3C(=O)NC4(CCCCC4)C3=O)cc2)cc1 9170340 RJQPAHQAWRCWHI-UHFFFAOYSA-N 470.551 2.720 0 40 JFAB COc1ccc(NC(=O)COC(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)cc1Cl 9170462 CKUKZSKJZUFEGM-QHCPKHFHSA-N 471.897 2.614 0 40 JFAB COCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3cccc(C)c3C)CC2)c(Cl)c1 9192574 ZXZJBRZVFWEFFO-UHFFFAOYSA-N 496.029 2.609 0 40 JFAB Cn1cnnc1SCC(=O)Nc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc1 9208722 ZRQVOOVQTISSJF-UHFFFAOYSA-N 452.540 2.635 0 40 JFAB O=C(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1)c1cnn(-c2ccccc2)n1 9223276 NIHZDPBIAQMINV-UHFFFAOYSA-N 496.593 2.531 0 40 JFAB C[C@H](OC(=O)C1CCN(S(=O)(=O)c2ccc(C(N)=O)cc2)CC1)C(=O)c1cccc(Cl)c1 9252713 WKFGFQCLFFLKOA-AWEZNQCLSA-N 478.954 2.654 0 40 JFAB O=C(CNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1)Nc1cccc2ccccc12 9575365 RPUVYQWWWPOCJA-IBGZPJMESA-N 451.548 2.995 0 40 JFAB O=C([C@H]1CN(C(=O)c2ccc(Cn3nnc4ccccc43)cc2)c2ccccc2O1)N1CCOCC1 9580996 KXJPDBCWWQTCSS-RUZDIDTESA-N 483.528 2.746 0 40 JFAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CN2CCC[C@H](C(N)=O)C2)cc1OC 9604623 LCVXBVXSNIUYNJ-FUHWJXTLSA-N 456.568 2.640 0 40 JFAB O=C(CCc1nnc2n(Cc3ccccc3Cl)c(=O)c3ccccc3n12)N1CCOCC1 9831506 CXVJPNKWQCOJDU-UHFFFAOYSA-N 451.914 2.537 0 40 JFAB O=C1C[C@H](N2CCC(O)(c3ccc(Br)cc3)CC2)C(=O)N1c1ccc2c(c1)OCO2 9906770 JJYZIWFHTNPKMP-KRWDZBQOSA-N 473.323 2.793 0 40 JFAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N(C2CCCC2)[C@@H]2CCS(=O)(=O)C2)C1=O 9948788 GVESYPGXZJBTJV-PXDATVDWSA-N 483.590 2.565 0 40 JFAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)CCc1c(C)nc2c(C(N)=O)ncn2c1C 10054616 DEDRQPXPQJYHRR-UHFFFAOYSA-N 459.554 2.556 0 40 JFAB C[C@H](NS(=O)(=O)c1cccc(Cl)c1)C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 10217746 DGBODPWMXXLDBE-AWEZNQCLSA-N 493.969 2.613 0 40 JFAB O=C(OCC(=O)N1CCN(c2ccccn2)CC1)c1nn(-c2ccc(F)cc2)c2c1CCCC2 10886707 SBBQKDBOGZVPNB-UHFFFAOYSA-N 463.513 2.791 0 40 JFAB O=C1C[C@H](C(=O)N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)c2ccc(F)cc2N1 11337961 HNKZQBSIISNYKD-KRWDZBQOSA-N 496.358 2.547 0 40 JFAB COc1ccc(C(=O)OCCCn2c(=O)[nH]c3ccccc32)cc1S(=O)(=O)NC(C)(C)C 11836790 ZJRLCZFOCPPWDQ-UHFFFAOYSA-N 461.540 2.662 0 40 JFAB COc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N(C)C[C@@H]4CCCO4)cc3)o2)cc1 12080565 DOKQWWRVEVMOPY-SFHVURJKSA-N 472.523 2.797 0 40 JFAB C[C@H](OC(=O)c1ccccc1NS(=O)(=O)c1cccs1)C(=O)Nc1ccc(C(N)=O)cc1 12649062 LAEYWFSWBYSXQZ-ZDUSSCGKSA-N 473.532 2.832 0 40 JFAB C[C@@H](C(=O)NCc1ccccc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(F)c(Cl)c1 12705743 ZJTODJQWESMZCV-NSHDSACASA-N 475.933 2.968 0 40 JFAB CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)c1ccc2c(c1)CCN2S(C)(=O)=O 12774253 OJCSULOKGTVWBI-UHFFFAOYSA-N 471.457 2.618 0 40 JFAB Cc1nn([C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)c(C)c1S(=O)(=O)N(C)Cc1ccco1 12862526 IPUARZVLLDBAOU-HNNXBMFYSA-N 460.512 2.842 0 40 JFAB CCOCCCn1c(SCC(=O)N[C@H](Cc2ccccc2)C(=O)O)nc2ccccc2c1=O 13120702 BCACHPZRDGTYKM-HXUWFJFHSA-N 469.563 2.727 0 40 JFAB CCOC(=O)c1ccccc1NC(=O)[C@@H]1CCC(=O)N1[C@@H]1OC(=O)c2c1ccc(OC)c2OC 13592371 NFWBUOMOVPZGGH-KSFYIVLOSA-N 468.462 2.679 0 40 JFAB CC[C@@H](C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)N[C@H](CO)C(C)C 13592910 JCRXZYXHLMRZCR-ARSJFUCGSA-N 461.628 2.699 0 40 JFAB Cc1ccc(N2C(=O)N(CC(=O)Nc3ccc(S(=O)(=O)N(C)C(C)C)cc3)C(=O)[C@@H]2C)cc1 14164712 WPVDSBCINFZVQC-KRWDZBQOSA-N 472.567 2.820 0 40 JFAB CC[C@@H](C)N(C(=O)CSc1ncnc2c1cnn2-c1ccccc1)[C@H]1CCS(=O)(=O)C1 15088361 WENGYJNRNYKKRW-WBVHZDCISA-N 459.597 2.722 0 40 JFAB COc1cccc(NC(=O)CN(C)C(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c1 15471015 GLZOFZVNICAUSV-UHFFFAOYSA-N 454.552 2.902 0 40 JFAB CCOc1ccc(S(=O)(=O)NCCC(=O)Nc2cccc(I)c2)cc1 15700234 ANVZFZKKYIZMSZ-UHFFFAOYSA-N 474.320 2.997 0 40 JFAB O=C1[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1c1ccccc1F 16009626 AEWLEZLDDLIQFT-IYCJUYGXSA-N 457.461 2.699 0 40 JFAB O=C(COc1ccc(Br)cc1Cl)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 16179900 VODQXQXITNYGLQ-UHFFFAOYSA-N 497.802 2.895 0 40 JFAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3F)CC2)c1 19868510 DDQKPULHOMBOFE-UHFFFAOYSA-N 492.525 2.579 0 40 JFAB CCN(CC)C1=NC(=O)[C@@H](CC(=O)Nc2cccc(C(=O)O[C@H](C)C(=O)NC(C)(C)C)c2)S1 21604852 ABGGRMYKLSQYMX-RHSMWYFYSA-N 476.599 2.815 0 40 JFAB CN(CC(=O)NC[C@@H](c1cccs1)N1CCOCC1)S(=O)(=O)c1ccc2ccccc2c1 22373382 YMVZBVQTCZHDSC-NRFANRHFSA-N 473.620 2.712 0 40 JFAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(Cc3ccccc3)CC2)N[C@@H]1c1ccc(Cl)cc1 22537032 NLPUQGOTWIWXIT-LEWJYISDSA-N 454.958 2.864 0 40 JFAB Cc1cccc(CS(=O)(=O)N2CCC(C(=O)Nc3ccccc3C(=O)N3CCOCC3)CC2)c1 24612357 KQMIEZXPOSSVIB-UHFFFAOYSA-N 485.606 2.648 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N(C)C[C@@H]3COc4ccccc4O3)C2)s1 24663417 BJANOZPSOXOKSU-DLBZAZTESA-N 450.582 2.756 0 40 JFAB CCN(c1ccccc1)S(=O)(=O)c1cc(NC(=O)CN2CCN(C)CC2)ccc1Cl 25421993 FJCXRAGPFYURNW-UHFFFAOYSA-N 450.992 2.741 0 40 JFAB Cn1c(=O)c2cc(C(=O)NC[C@H](c3ccccc3)c3c[nH]c4ccccc34)cnc2n(C)c1=O 25454625 OPQREACXUNYEPU-HXUWFJFHSA-N 453.502 2.675 0 40 JFAB Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 25518020 GGDMCDAASPTGAL-VWLOTQADSA-N 499.571 2.943 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)Cc3ccccc3F)CC2)cc1OC 32891035 IDJMXXJUUZDIDV-UHFFFAOYSA-N 450.532 2.902 0 40 JFAB CCOC(=O)N1CCC(NC(=O)CCC(=O)c2ccc(I)cc2)CC1 33028329 XCIUWDDTOCVZPR-UHFFFAOYSA-N 458.296 2.991 0 40 JFAB COc1ccccc1N1CCN2c3ccc(C(F)(F)F)cc3C[C@@]3(C(=O)NC(=O)N(C)C3=O)[C@@H]2C1 33429125 GOTGIVQKUAMOKM-CVDCTZTESA-N 488.466 2.660 0 40 JFAB Cc1cccc(NC(=O)CN2CCN(C(=O)CN3C(=O)N[C@@]4(C[C@@H](C)CC(C)(C)C4)C3=O)CC2)c1C 36384543 WRNHTXUYSGZERJ-XRHLQHRESA-N 497.640 2.523 0 40 JFAB CNS(=O)(=O)c1ccc(Cl)c(C(=O)OCc2csc(CC(=O)NCc3ccccc3)n2)c1 40066811 WKUFXVAVZCOSSZ-UHFFFAOYSA-N 493.994 2.921 0 40 JFAB CCN(CC)C(=O)COc1ccc(NC(=O)C2CCN(c3ccc4nncn4n3)CC2)cc1Cl 48353958 ICLXJCKOFDKTNW-UHFFFAOYSA-N 485.976 2.880 0 40 JFAB COC(=O)C1=C(CN2CCN(Cc3ccccc3)CC2)NC(=O)N[C@H]1c1ccccc1Cl 57414939 AQAJANLCOOCESD-QFIPXVFZSA-N 454.958 2.939 0 40 JFAB COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CN1CCN(c2ccccc2OC)CC1 61926933 LINJLJIKCNLOMU-UHFFFAOYSA-N 452.511 2.732 0 40 JFAB COc1ccc(-c2ccc3c(N4CCOC[C@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1CO 95567488 KVLFRAWTRWDEDF-SJORKVTESA-N 465.554 2.643 0 40 JFAB in-vitro CN1CCN(C(=O)C[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc23)c2ccnn2C)CC1 96113903 PAUFGPQXWQNTGF-SFHVURJKSA-N 488.544 2.901 0 40 JFAB biogenic Cc1c(CC(=O)O)c(-c2ccccc2)nn1Cc1ccccc1S(=O)(=O)N1CCOCC1 96270531 NAFLVUYNUAWSOI-UHFFFAOYSA-N 455.536 2.555 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 223387337 ZINKBYZFYXGNDU-JOCHJYFZSA-N 475.611 2.631 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 224365774 QKSWXGFYOBUACJ-OAQYLSRUSA-N 463.575 2.844 0 40 JFAB COc1ccc(N(CCCC(=O)N2CCN(c3ccccc3OC)CC2)S(C)(=O)=O)cc1 224538504 HFBNTACMZYMNBT-UHFFFAOYSA-N 461.584 2.599 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O 225617906 CWKKXHZGMXKBEM-UHFFFAOYSA-N 480.539 2.684 0 40 JFAB CC(C)(C)NC(=O)[C@@H]1N(c2ccccc2)C(=O)[C@@H]2[C@H](C(=O)NCc3cccs3)[C@H]3C=C[C@]21O3 245230654 WBERAOVVTLXGMQ-CIICBDETSA-N 465.575 2.634 0 40 JFAB COc1ccc(OC)c(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)c2)c1 408653763 AOFONLBSWYNRLP-MWWDPVSPSA-N 476.485 2.811 0 40 JFAB CS(=O)(=O)N(CCCC(=O)Nc1ccccc1C(=O)N1CCCC1)c1ccc2c(c1)OCO2 408703017 DALDTCPODRVCAD-UHFFFAOYSA-N 473.551 2.836 0 40 JFAB C[C@H]1Oc2c(cccc2C(=O)N2CCN(Cc3nc(O)c4c5c(sc4n3)CCCC5)CC2)NC1=O 591044285 JJDTYBQBAGYDBR-CQSZACIVSA-N 493.589 2.953 0 40 JFAB Cc1ccc(NC(=O)NCc2ccc(S(C)(=O)=O)s2)cc1S(=O)(=O)NC(C)(C)C 1659398894 SZBYJGKIKHUWEI-UHFFFAOYSA-N 459.615 2.859 0 40 JFAB O=C(NCc1cccs1)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)CC1 4093130 XEFVRWDSWFRYER-UHFFFAOYSA-N 484.043 2.955 0 40 JFAB C[C@H](N)C(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)Nc1ccc2ccccc2c1 5707440 XNTZVXIZBNJULD-NTUVXCKYSA-N 458.562 2.844 0 40 JFAB CN(C)S(=O)(=O)c1ccc(C(=O)Nc2c3c(nn2-c2cccc(Cl)c2)C[S@](=O)C3)cc1 6408922 QJANNNPOCMKPBF-PMERELPUSA-N 478.983 2.791 0 40 JFAB Cc1cccc(N(CCCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)S(C)(=O)=O)c1 9094989 DWSDHMXYQWOWKT-UHFFFAOYSA-N 456.568 2.978 0 40 JFAB O=C(COC(=O)C(O)(c1ccccc1)c1ccccc1)N1CCN(C(=O)c2cccs2)CC1 9255246 GTVAIBFAVJHWTN-UHFFFAOYSA-N 464.543 2.512 0 40 JFAB C[C@@H]1CC(=O)c2c(OCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc(F)c21 9549277 UEQHSTFURZQAQN-CQSZACIVSA-N 462.499 2.554 0 40 JFAB COc1ccc(C(=O)OCN2C(=O)c3ccccc3C2=O)cc1S(=O)(=O)N1CCCC[C@@H]1C 9633972 QVKQSYHHGRKJSB-HNNXBMFYSA-N 472.519 2.669 0 40 JFAB CCn1c(COC(=O)CCS(=O)(=O)c2ccc(C)cc2)nc2cc(S(=O)(=O)N(C)C)ccc21 9635253 MSBYRVHBYVDKDB-UHFFFAOYSA-N 493.607 2.522 0 40 JFAB CC(C)NC(=O)CSc1ccccc1C(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 9670749 HAAUMBBSVBWCQB-UHFFFAOYSA-N 475.636 2.591 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc(NS(=O)(=O)c4ccccc4)c3)CC2)cc1 10112115 MWHJFCAJFWGUAT-UHFFFAOYSA-N 499.614 2.943 0 40 JFAB COc1ccc(N(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)[C@H](C)C(=O)NC2CCCC2)cc1OC 12701704 AUCOXOVJVJIKBD-MRXNPFEDSA-N 496.543 2.977 0 40 JFAB O=C(NC1CC1)[C@@H](c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 12746197 DFNBOROUXLLQER-HXUWFJFHSA-N 496.402 2.914 0 40 JFAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)COc1cccc2c1OC(C)(C)C2 12933046 JEQVMSKRIROZJJ-SFHVURJKSA-N 461.584 2.610 0 40 JFAB CC[C@@H](c1nnnn1CCc1ccccc1)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 13496040 QZLQOJYFXFPJBJ-QFIPXVFZSA-N 490.564 2.822 0 40 JFAB COc1ccc(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2nccs2)c(OC)c1 13501709 OXANFFKBVYEQIM-UHFFFAOYSA-N 460.556 2.971 0 40 JFAB COCCNC(=O)[C@@H](c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1cc(C)cc(C)c1 13509375 LSNKNKSWXNZUQY-RUZDIDTESA-N 472.549 2.980 0 40 JFAB CC[C@H](C)N1C(=O)[C@@H]2[C@H](CCSC)N[C@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O 13572608 HCIOYYUACOXVCD-SANUXOLBSA-N 466.401 2.721 0 40 JFAB COc1ccc(-c2nc(S(=O)(=O)c3ccc4c(c3)OCCO4)c(N3CCOCC3)o2)cc1OC 13684990 POWWCESEHRJZHA-UHFFFAOYSA-N 488.518 2.799 0 40 JFAB CCOc1ccc(OCCC(=O)Nc2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1 14109798 RMRCIOSDZAPQOA-UHFFFAOYSA-N 452.504 2.653 0 40 JFAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)Cn2cnc3c(oc4ccccc43)c2=O)c1 15632064 VGIFZNVKLLSYNV-UHFFFAOYSA-N 454.508 2.812 0 40 JFAB O=C(C[C@@H]1CCNC[C@@H]1Cc1cc(CSc2ccccc2)on1)NCCN1CCOCC1 15673469 OYHKZOINZOLANN-PMACEKPBSA-N 458.628 2.574 0 40 JFAB biogenic,in-vitro O=C1[C@@H]2[C@H](Cc3ccccc3)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1CCc1ccccc1 15959339 PVBCCAXXJJYJBQ-IMBSWCNGSA-N 451.526 2.892 0 40 JFAB biogenic CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)Nc3ccc(N4CCOCC4)cc3)c2c1 16044354 RCOSTYDZLPUCDT-UHFFFAOYSA-N 484.578 2.648 0 40 JFAB Cc1c(O)ccc2c(COC(=O)[C@H]3CCCN(C4=NS(=O)(=O)c5ccccc54)C3)cc(=O)oc12 19629044 RIGRNQZFGQJYEJ-HNNXBMFYSA-N 482.514 2.711 0 40 JFAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@@H]1c1ccco1 20637017 BZFXDBZSDIYUIR-ZWKOTPCHSA-N 464.444 2.827 0 40 JFAB COCCn1c(C)cc(O)c([C@@H](c2ccncc2)N2CCN(c3ccc(F)cc3)CC2)c1=O 22697914 XTYBJUTUOWUJOC-XMMPIXPASA-N 452.530 2.954 0 40 JFAB O=c1[nH]c2ccc(S(=O)(=O)NCc3cn(-c4ccccc4)nc3-c3ccccc3)cc2[nH]c1=O 23402130 INMMGAKDJILGBK-UHFFFAOYSA-N 473.514 2.548 0 40 JFAB Cc1cc(C(=O)CSc2nnc(-c3ccco3)n2CCC(N)=O)c(C)n1C[C@H]1CCCO1 25955672 JCXRRIUDDPWSEB-MRXNPFEDSA-N 457.556 2.986 0 40 JFAB O=C(CN1CCN(C(=O)NCCc2cn3ccccc3n2)CC1)Nc1ccccc1C(F)(F)F 26288479 BDXMYTHUMXHPMB-UHFFFAOYSA-N 474.487 2.862 0 40 JFAB O=C(CCC(=O)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@@H]1CCCO1)c1ccc2c(c1)OCCO2 27285407 IIIDFNIXPRCJDC-SFHVURJKSA-N 477.517 2.865 0 40 JFAB O=C(Nc1ccccc1C(=O)N1CCOCC1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 27976972 HZANPMXKAYMGNB-KRWDZBQOSA-N 491.997 2.852 0 40 JFAB NS(=O)(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1 33469679 PVLZHKVEDJHFPA-UHFFFAOYSA-N 495.966 2.806 0 40 JFAB CCOC(=O)c1cccc(NC(=O)[C@@H]2[C@@H]3C(=O)N4[C@@H](c5ccco5)CC(=O)[C@@H](C)[C@@H]4[C@]34C=C[C@H]2O4)c1 36369732 NSUJNRIEBKWESB-PHTNIORWSA-N 490.512 2.896 0 40 JFAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)Nc3cccc([C@]4(C)NC(=O)NC4=O)c3)CC2)c(C)c1 36394112 MAMHZTCQKPDDOL-VWLOTQADSA-N 498.605 2.706 0 40 JFAB CC(=O)Nc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4[C@@H](C)CCC[C@H]4C)[nH]c(=O)c32)cc1 38828422 RKQHXCRYWBNWQF-AHIWAGSCSA-N 452.515 2.560 0 40 JFAB CS(=O)(=O)N1CC[C@@H](C(=O)Nc2ccc(I)cc2)Oc2ccccc21 38834868 CJIMNWMTMPKGIP-INIZCTEOSA-N 472.304 2.847 0 40 JFAB C[C@H](OC[C@H](O)CN1CCN(S(=O)(=O)Cc2ccccc2)CC1)c1ccc(Cl)cc1 40023676 IBBHPIMJIOMVAY-PGRDOPGGSA-N 453.004 2.926 0 40 JFAB Cc1nccn1-c1ccc(CNC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1 44932859 USCFMDOYKIDZHR-FQEVSTJZSA-N 460.943 2.678 0 40 JFAB Cn1c(=O)c2c(nc(CN3CCN(c4ccc(F)cc4)CC3)n2C/C=C/c2ccccc2)n(C)c1=O 56949754 IMWHSHFFCFZLNG-RMKNXTFCSA-N 488.567 2.608 0 40 JFAB Cc1ccc2c(c1)N(S(C)(=O)=O)CC[C@@H](C(=O)Nc1ccccc1C(=O)NCC(C)C)O2 64988635 DMISJDHPDCPHEF-NRFANRHFSA-N 459.568 2.937 0 40 JFAB CC[C@H](OC(=O)[C@@H]1[C@@H]2C=C[C@]3(CN(c4cc(C)cc(C)c4)C(=O)[C@H]13)O2)C(=O)NC1CCCC1 100442953 YLPKDSMBYDEWEI-OWCDONTQSA-N 452.551 2.970 0 40 JFAB O=C(N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=S)n2Cc1ccco1)c1ccc(F)cc1 101339480 FHQFESNRQMWTQK-GOSISDBHSA-N 468.388 2.826 0 40 JFAB COc1ccc(C(=O)N[C@@H](CO)c2nnc(SCC(=O)Nc3cccc(Cl)c3)n2C)cc1 107559794 UNUZLGNGZHFCRZ-KRWDZBQOSA-N 475.958 2.671 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 222904115 BBZVDGDIJFTGLW-INIZCTEOSA-N 482.002 2.668 0 40 JFAB CCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(C)S(C)(=O)=O 223044259 DGEIPRGPSPKBRV-QHCPKHFHSA-N 473.639 2.824 0 40 JFAB CC[C@@H](C(=O)Nc1nnc(SCC(=O)OC)s1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 223763995 IDDHLJORVOYEBS-ZDUSSCGKSA-N 493.032 2.948 0 40 JFAB CN(c1cccc(NC(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)c1)S(C)(=O)=O 224065244 SRIRZBZCPFBWPP-UHFFFAOYSA-N 475.539 2.546 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 224203479 RUWXRMOWFXHAOL-FQEVSTJZSA-N 475.611 2.713 0 40 JFAB COc1cccc(-c2noc(CN(C)C(=O)[C@@H]3CCCN(S(=O)(=O)c4ccccc4)C3)n2)c1 225515900 YUVOUCHRYYZSAO-GOSISDBHSA-N 470.551 2.805 0 40 JFAB COc1cccc(-c2noc(CNC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)n2)c1 225541735 FZTSVTVMRMJQNA-MRXNPFEDSA-N 474.514 2.601 0 40 JFAB COc1ccc(S(=O)(=O)N(C)CC(=O)NCCNc2ccnc3cc(Cl)ccc23)cc1OC 226037297 FMBPOVDAGKJWQQ-UHFFFAOYSA-N 492.985 2.754 0 40 JFAB CCN(CC(=O)Nc1cccc(-c2nc(C)cc(=O)[nH]2)c1)S(=O)(=O)c1ccc(OC)c(C)c1 226076825 YQNQCZNBNJIVJP-UHFFFAOYSA-N 470.551 2.712 0 40 JFAB CC(=O)OC(OC(C)=O)[C@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C(=O)[C@@H]12 226650541 XVLQOVRSYDPPQA-NXEZDXNNSA-N 473.787 2.624 0 40 JFAB O=C(CN1CC[C@](O)(CN2CCC(F)(F)CC2)C1)Nc1ncc(Cc2ccccc2F)s1 257247572 IZNXNTHCZOOVBQ-NRFANRHFSA-N 468.545 2.979 0 40 JFAB COc1ccc(F)cc1S(=O)(=O)N1CCC[C@H](C(=O)N2CCN(c3ccc(F)cc3)CC2)C1 408713518 FPYPBNCAGNPXIC-KRWDZBQOSA-N 479.549 2.723 0 40 JFAB CCOc1cc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc(Cl)c1OCC(=O)OC 409064203 OIQPEKARCMGZCU-WWNSAXIVSA-N 457.888 2.888 0 40 JFAB CCOC(=O)COc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)cc1 409241200 SAAFPWKIFHBNSO-DEDYPNTBSA-N 451.479 2.722 0 40 JFAB COc1ccc(CCNS(=O)(=O)c2ccc(OCC(=O)NCCC(C)C)cc2)cc1OC 409254291 WPFKBYGPSPVUBO-UHFFFAOYSA-N 464.584 2.766 0 40 JFAB O=C(O[C@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)N[C@H]1C[C@H]2CC[C@H]1C2)c1ccccc1 409376721 AIBNLUOGFDIIBM-KJRRRBQDSA-N 451.475 2.827 0 40 JFAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)Nc1ccc2c(c1)OCO2 3241048 QEGFZFMSIXBBTK-UHFFFAOYSA-N 494.525 2.958 0 40 JFAB COC(=O)c1ccc(COC(=O)/C=C/c2c(C)nn([C@H]3CCS(=O)(=O)C3)c2Cl)cc1 3301693 BICGRDPODMSHJN-WAVCKPEOSA-N 452.916 2.748 0 40 JFAB COCCn1cnnc1SCC(=O)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2 3410738 BMJLWESXIKYPNE-UHFFFAOYSA-N 455.496 2.636 0 40 JFAB O=c1[nH]c2cc3c(cc2cc1CN(CCCO)S(=O)(=O)c1ccc(Cl)cc1)OCCO3 6445588 HZRXITCHYMYJAA-UHFFFAOYSA-N 464.927 2.526 0 40 JFAB CCN(CC)S(=O)(=O)c1cc(NC(=O)CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)ccc1C 8690441 WOKAHUFKHZPQDT-RUZDIDTESA-N 498.605 2.748 0 40 JFAB NS(=O)(=O)c1ccc(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccs2)cc1 8724214 HONZUKXMAXSDFA-LJQANCHMSA-N 468.560 2.857 0 40 JFAB O=C(COC(=O)CNC(=O)c1ccc2ccccc2c1)NC(=O)NC12CC3CC(CC(C3)C1)C2 8848461 WNEXBSLEKSYWMO-UHFFFAOYSA-N 463.534 2.907 0 40 JFAB Cc1cccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)cc3)n2)c1 9206049 UJQWFCREUSBINJ-ROUUACIJSA-N 482.562 2.591 0 40 JFAB C[C@@H](CCc1ccco1)NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9256928 KKLNQAXOSYBCGC-KRWDZBQOSA-N 462.568 2.979 0 40 JFAB Nc1nc(SCC(=O)N2CCc3ccccc32)[nH]c(=O)c1NC(=O)c1ccc(F)c(F)c1 9518188 SVUWNLNUBLFGQL-UHFFFAOYSA-N 457.462 2.564 0 40 JFAB O=C(NCc1ccc2c(c1)OCO2)c1cc(S(=O)(=O)NC[C@H]2CCCO2)ccc1Br 9618574 RWAZLUVLAOJJQS-CQSZACIVSA-N 497.367 2.565 0 40 JFAB COc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(Cl)cc3)c2=O)cc1 9660618 AZDRLSBZTKMGNM-UHFFFAOYSA-N 450.882 2.907 0 40 JFAB CC[C@H](C)[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N1CCN(c2ccc(C(C)=O)cc2)CC1 9716255 PDRBJKGOXSIJLB-GAJHUEQPSA-N 482.606 2.691 0 40 JFAB Cc1ccc(/C=C/S(=O)(=O)NCC(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cc1 9794056 DQURJMOHYJAIKZ-VOTSOKGWSA-N 458.323 2.769 0 40 JFAB O=C(Nc1ccccc1)C1CCN(CC(=O)N(Cc2cccs2)[C@@H]2CCS(=O)(=O)C2)CC1 9861486 HOJMRSUQKDMENW-HXUWFJFHSA-N 475.636 2.615 0 40 JFAB CC(=O)Nc1nonc1-c1nnc(SCC(=O)Nc2ccc(C)cc2Br)n1C 9877971 WFGFSJUOROAHEN-UHFFFAOYSA-N 466.321 2.625 0 40 JFAB CCOc1ccc(OCCCC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1 10214699 OHAMOOBSWBSDJP-UHFFFAOYSA-N 450.532 2.917 0 40 JFAB C[C@@H](NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccc2c(c1)OCO2 11455708 XWHVQFYWFXFSPF-MRXNPFEDSA-N 474.535 2.624 0 40 JFAB Cn1/c(=N\C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc2cc3c(cc21)OCCO3 12080586 AMTJVYFVNBKYEF-GHVJWSGMSA-N 473.576 2.927 0 40 JFAB COC(=O)c1sc(NC(=O)COC(=O)CNC(=O)c2ccc3ccccc3c2)c(C(=O)OC)c1C 12532961 ROAHYYLSDBOKRB-UHFFFAOYSA-N 498.513 2.695 0 40 JFAB Cc1ccc(-n2cnnc2SCC(=O)NN2C(=O)N[C@@](C)(CCc3ccccc3)C2=O)c(C)c1 12543002 VVJSZUUREPPCCO-DEOSSOPVSA-N 478.578 2.951 0 40 JFAB O=C1[C@@H]2[C@@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1C1CCCCC1 13554304 JLCKGBJATVXWHP-ZUVQJFRASA-N 463.509 2.827 0 40 JFAB CC(=O)c1ccc(N2CCN(C(=O)COC(=O)c3ccc4c(c3)NC(=O)[C@@H](C)S4)CC2)c(F)c1 14704808 LWDSGXPNMZRDBE-OAHLLOKOSA-N 485.537 2.967 0 40 JFAB O=C(NCc1ccc(CN2CCCCC2)cc1)c1cccc(S(=O)(=O)N2CCOCC2)c1 15614093 FNFWZOJETMIOSX-UHFFFAOYSA-N 457.596 2.623 0 40 JFAB COc1ccc2oc(C(=O)OCC(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)c(C)c2c1 15940529 QPOUGVMBYXQDQR-UHFFFAOYSA-N 486.546 2.748 0 40 JFAB CCc1nnc2c(Nc3ccc(N4CCN(S(C)(=O)=O)CC4)cc3)nc3ccccc3n12 16162640 NQXBEJLYPQINIE-UHFFFAOYSA-N 451.556 2.665 0 40 JFAB Cc1cc(Br)ccc1NC(=O)CNC(=O)COC(=O)C1CCN(C(=O)C(C)(C)C)CC1 21511656 YXVIJBOXZCTKAC-UHFFFAOYSA-N 496.402 2.640 0 40 JFAB C[C@H](NC(=O)CSc1nnc(C2CC2)n1CCC(N)=O)c1ccc(Br)cc1 22749349 UCCDFEATUDZMFL-NSHDSACASA-N 452.378 2.763 0 40 JFAB Cc1ccc(C)c(NC(=O)CSc2nc(=O)n(CCCN3CCOCC3)c3c2CCC3)c1 22909058 XTFAHNNACWAOIN-UHFFFAOYSA-N 456.612 2.802 0 40 JFAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCN(C)CC2)c2cc(C)ccc2C)cc1 22934862 DFDXUBATGCILDN-UHFFFAOYSA-N 472.655 2.561 0 40 JFAB COc1ccc(S(=O)(=O)NCCNC(=O)C[C@@H](NC(=O)c2ccccc2)c2ccccc2)cc1 22987582 YTMDZQNVXMXWDH-HSZRJFAPSA-N 481.574 2.651 0 40 JFAB C[C@@]1(c2ccc(F)cc2)NC(=O)N(CN2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)C1=O 23845580 SVJMMMJSWSNJIZ-DEOSSOPVSA-N 468.485 2.630 0 40 JFAB O=C(c1ccc(N2CCCCC2=O)cc1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1 31537826 NXNIVDOBPHHBKQ-UHFFFAOYSA-N 481.496 2.768 0 40 JFAB COc1cccc(NC(=O)Cn2c(=O)nc(-c3ccco3)c3nc(N4CCOCC4)sc32)c1 32615693 TUFVMVNWEQLWGT-UHFFFAOYSA-N 467.507 2.597 0 40 JFAB CCOc1ccc(NC(=O)C2(c3ccccc3)CCN(C(C)=O)CC2)cc1S(=O)(=O)N(C)C 32715420 PPLZRSNWAPZNTI-UHFFFAOYSA-N 473.595 2.854 0 40 JFAB CN(C(=O)c1ccccc1C(=O)OCCOc1ccc(S(N)(=O)=O)cc1)c1ccccc1 32745329 ATFHKBVSAZLVOV-UHFFFAOYSA-N 454.504 2.846 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-c4nnco4)cc3)CC2)cc1OCC 32845709 BMGUHRZTVFPMQU-UHFFFAOYSA-N 486.550 2.681 0 40 JFAB C[C@@H]1CCC[C@@H](NC(=O)NC(=O)COC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)[C@@H]1C 32910457 GPLVTQLRLMAGPF-GPMSIDNRSA-N 468.554 2.930 0 40 JFAB COc1ccc([C@@H](C)NC(=O)[C@@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1OC 44900515 OBXSYFIEVSKNMX-HUUCEWRRSA-N 464.540 2.507 0 40 JFAB CCCS(=O)(=O)N1CCC(C(=O)N2CC=C(c3c(OC)cc(OC)cc3OC)CC2)CC1 49462020 JWNYOGWKVHFYHS-UHFFFAOYSA-N 466.600 2.780 0 40 JFAB Cn1c(=O)c2c(nc(CN3CCN(c4ccc(F)cc4)CC3)n2CCCc2ccccc2)n(C)c1=O 57099758 YWFUKHBKADFSCL-UHFFFAOYSA-N 490.583 2.528 0 40 JFAB COC(=O)C1=C(CN2CCN(c3cccc(C)c3)CC2)NC(=O)N[C@H]1c1cccc(OC)c1 57414602 NFZZDOFMQLIUDL-QHCPKHFHSA-N 450.539 2.607 0 40 JFAB CCOc1ccc([C@@H]2NC(=O)NC(CN3CCN(c4ccccc4OC)CC3)=C2C(=O)OC)cc1 57415393 RSQHGBFZEXKZTQ-DEOSSOPVSA-N 480.565 2.697 0 40 JFAB Cc1cccc([C@H](CNC(=O)c2ccc(N3CCC[C@H](C(N)=O)C3)cc2)N2CCOCC2)c1 58305412 KRYSXTPSQDHNMX-UPVQGACJSA-N 450.583 2.500 0 40 JFAB O=C1C[C@@H](c2ccc(OCCCCCOc3ccc([C@H]4CC(=O)NC4=O)cc3)cc2)C(=O)N1 100522047 AWTCEAFSXKGJBX-OYRHEFFESA-N 450.491 2.575 0 40 JFAB biogenic C[C@@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](C(=O)O)c2ccccc2)CC1 100775833 NBCVYEOQWDICLW-ZAWLATJESA-N 461.559 2.764 0 40 JFAB Cc1cc(C)cc(N2C(=O)C[C@@H](N3CCN([C@@H]4CC(=O)N(c5cc(C)cc(C)c5)C4=O)CC3)C2=O)c1 101601742 RXYBIHOCQLKACU-DNQXCXABSA-N 488.588 2.502 0 40 JFAB COc1ccc(NC(=O)CSC(=S)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)c(OC)c1 113482055 FEICQDUVRZUCRI-GJZGRUSLSA-N 459.593 2.941 0 40 JFAB Cc1ccc(CN(CC(=O)Nc2ccccc2C(=O)NCc2ccco2)S(C)(=O)=O)cc1 223353719 IUIUJLXZRSDDLK-UHFFFAOYSA-N 455.536 2.918 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 223563012 HJNQQGWFQWEMIT-FQEVSTJZSA-N 459.612 2.931 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 223860251 UHFIBAJTBPQEHY-INIZCTEOSA-N 467.538 2.674 0 40 JFAB COc1ccccc1O[C@H](C)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224403338 VYHLHMKUTMQLHM-GOSISDBHSA-N 462.568 2.832 0 40 JFAB COc1ccc(OC[C@@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1 225531070 DDUGFKSNLIBHCH-IAGOWNOFSA-N 450.532 2.819 0 40 JFAB S=C(NCc1ccco1)Nc1nc(N2CCOCC2)cc(N2CCN(c3ccccc3)CC2)n1 225911957 CDGZPEDPWCQZAM-UHFFFAOYSA-N 479.610 2.719 0 40 JFAB C[C@@H]1CCCCN1c1cc(N2CCOCC2)nc(NC(=S)NCc2ccc3c(c2)OCCO3)n1 226014663 LBFLEUUQCSAWRQ-QGZVFWFLSA-N 484.626 2.950 0 40 JFAB CN1CCN(C(=O)C[C@]2(COc3cccc(Cl)c3)CCCN(C(=O)CCCCN)C2)CC1 257343840 ZUQBJBJEHBKKJL-XMMPIXPASA-N 465.038 2.621 0 40 JFAB C[C@H]1CCCN(c2cc(N3CCCC[C@H]3C)nc(NC(=S)NCCN3CCOCC3)n2)C1 260735242 GEZAQEZKWRLIJU-RBUKOAKNSA-N 461.680 2.710 0 40 JFAB COC(=O)c1cc(NC(=O)[C@@H](C)NS(=O)(=O)c2ccc3ccccc3c2)cc(C(=O)OC)c1 408584526 QWKRTLMRFQFXJZ-CQSZACIVSA-N 470.503 2.719 0 40 JFAB CCOc1ccc(N(CC(=O)NCCCn2ccnc2)S(=O)(=O)c2ccc(C)cc2)cc1 408616419 YXRWSFNGQABYCD-UHFFFAOYSA-N 456.568 2.992 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@H](C)N(c1ccc(C)cc1)S(C)(=O)=O 408629736 HCFQCRIIYBGSEO-AWEZNQCLSA-N 450.513 2.592 0 40 JFAB Cc1ccc(Cl)cc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2)C1 408657268 OREQZTMDHALASB-CQSZACIVSA-N 464.305 2.977 0 40 JFAB COc1cccc(-n2nnc(C(=O)N3CCN(C)CCCN(C(C)=O)c4ccccc4C3)c2C)c1 643553591 AOXIGKFOKUTORQ-UHFFFAOYSA-N 476.581 2.915 0 40 JFAB O=C(CN1CCCCCCOc2ccccc2Oc2ncccc2C1)N1CCN(CCO)CC1 643576667 CUPGMPRRBAJHHF-UHFFFAOYSA-N 468.598 2.765 0 40 JFAB O=C(CN(C(=O)Cn1nnc(-c2cccs2)n1)c1cccc(C(F)(F)F)c1)NC[C@@H]1CCCO1 887647 UAKHQLMJGSMNRQ-INIZCTEOSA-N 494.499 2.749 0 40 JFAB O=C(COC(=O)c1cccnc1SCC(=O)Nc1ccc2c(c1)OCO2)NCc1ccco1 2617688 HLTCAEQTULMSQN-UHFFFAOYSA-N 469.475 2.607 0 40 JFAB NC(=O)c1ccccc1NC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1 3221575 NIRGZKPPDIUBDL-OAQYLSRUSA-N 453.495 2.679 0 40 JFAB C[C@@]1(c2cccc(Br)c2)NC(=O)N(CC(=O)Nc2sc3c(c2C(N)=O)CCC3)C1=O 3378024 MAPMKXDXMZFJKZ-FQEVSTJZSA-N 491.367 2.504 0 40 JFAB CCn1c(Cn2nnc(-c3cccs3)n2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 8746380 JKRZQEWMLJYPKJ-UHFFFAOYSA-N 457.585 2.994 0 40 JFAB O=C(CCN1C(=O)c2ccccc2C1=O)NC[C@H](c1ccco1)S(=O)(=O)c1ccccc1 8997770 YLBOUYJFIUQRJE-HXUWFJFHSA-N 452.488 2.597 0 40 JFAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)Cn2c(=O)c(F)cn([C@H]3CCCO3)c2=O)cc1 9155611 KTKRNSVXVPAMBQ-LADGPHEKSA-N 492.507 2.845 0 40 JFAB Cc1ccc(N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2=O)cc1Cl 9190897 FMLQJMMRHFRODW-MRXNPFEDSA-N 477.970 2.661 0 40 JFAB CC[C@@H](C)[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N1CCN(c2ccccc2F)CC1 9218367 RQWDODUSUBUAAF-IIBYNOLFSA-N 458.559 2.628 0 40 JFAB CCOC(=O)c1c(NC(=O)COC(=O)CSCC(=O)Nc2cc(C)on2)sc(C(C)=O)c1C 9283404 DSXGDKMFMDLKND-UHFFFAOYSA-N 497.551 2.586 0 40 JFAB COc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4cccc(Br)c4)nc32)cc1OC 9296909 MIBDEMLDKAPLAX-UHFFFAOYSA-N 470.283 2.654 0 40 JFAB CC(=O)c1cccc(N2C(SCC(=O)OCc3ccccc3)=N[C@@H]3CS(=O)(=O)C[C@H]32)c1 9340705 QPDVJWVSVXTXHN-WOJBJXKFSA-N 458.561 2.707 0 40 JFAB Cc1nc2ccccc2n1CCNC(=O)c1ccc(Cl)c(S(=O)(=O)NC[C@H]2CCCO2)c1 9378336 HNBWXFCNFRLUSB-QGZVFWFLSA-N 476.986 2.885 0 40 JFAB O=S(=O)(NCCc1nnc2c(C(F)(F)F)cc(Cl)cn12)c1ccc2c(c1)OCCO2 9410250 VVWMQFAXNXUFIW-UHFFFAOYSA-N 462.837 2.694 0 40 JFAB Cc1c(CC(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2O)c(=O)oc2c(C)c3occ(-c4ccc(F)cc4)c3cc12 9419181 KTVDMATVGUVEML-RTWAWAEBSA-N 499.516 2.779 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@@H]1CC(=O)N(CCc2ccc(F)cc2)C1 9426582 OUVIDPNYLFNYAG-GOSISDBHSA-N 459.543 2.640 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CNc1cc2c(cc1C(C)=O)OCO2 9445153 MYKGEIQQFIYOQN-UHFFFAOYSA-N 489.550 2.852 0 40 JFAB CN(C(=O)CSc1nnnn1-c1ccc(O)cc1)c1ccccc1C(=O)NCc1ccco1 9503385 ZDPFLJUJMZTNMU-UHFFFAOYSA-N 464.507 2.646 0 40 JFAB COc1ccc(C[C@]2(C)NC(=O)N(CC(=O)Nc3ccccc3OC(F)F)C2=O)cc1OC 9726560 HYEFWHOJKIIFRL-QFIPXVFZSA-N 463.437 2.797 0 40 JFAB C[C@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nnc(-c3cccs3)n2C2CC2)C1=O 9813218 NNSKNYSJTUOQNN-OAQYLSRUSA-N 468.564 2.932 0 40 JFAB O=C(NC1CCN(C(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)CC1)c1ccccc1 10781145 LKVZBIPFSWMCDJ-UHFFFAOYSA-N 461.609 2.570 0 40 JFAB CC(C)[C@@H](NC(=O)[C@@H](C)NC(=O)COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)O 11866743 ZNNLKJNXTLVEMM-IQMFZBJNSA-N 466.490 2.569 0 40 JFAB COc1ccc([C@@H](CNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)N(C)C)cc1OC 12549019 CQCIMVQDHNMLAP-HXUWFJFHSA-N 461.584 2.521 0 40 JFAB CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1cc3c(cc1Cl)OCO3)n2C 12601200 UQTJJDUWFJCEAF-UHFFFAOYSA-N 464.931 2.777 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)Nc3nnc(C(C)C)s3)CC2=O)cc1 12980488 JVPBOTLNASDODR-AWEZNQCLSA-N 465.601 2.684 0 40 JFAB CC(C)Cn1cnc2c1c(=O)n(CC(=O)N[C@@H]1CCCC[C@H]1C)c(=O)n2Cc1ccccc1 13071596 HBKLXVOPSJWRQC-UYAOXDASSA-N 451.571 2.759 0 40 JFAB CCOc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)cc1OCC 13109695 HJODAFRURGLVKM-UHFFFAOYSA-N 464.540 2.766 0 40 JFAB CCN(C[C@@H]1COc2ccccc2O1)C(=O)CN1C(=O)N[C@](C)(c2cc3ccccc3o2)C1=O 14185784 WGKVVHZICRWWLK-CRICUBBOSA-N 463.490 2.888 0 40 JFAB C[C@H](NC(=O)[C@@H](CCS(C)(=O)=O)N1C(=O)c2ccccc2C1=O)c1ccc(Br)cc1 15611537 LTGDKPGFBKWIEK-SCLBCKFNSA-N 493.379 2.726 0 40 JFAB Cc1c(C)c2ccc(OCC(=O)NCCC(=O)N3CC[C@@]4(O)CCCC[C@@H]4C3)c(C)c2oc1=O 16032618 CQCQKHPWKTWQLO-BCHFMIIMSA-N 470.566 2.757 0 40 JFAB biogenic C[C@H](C(=O)NCc1ccco1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3cncnc3)[C@@H](C)[C@@H]2[C@H]1O 20467239 BRODIQDILIETNE-VKJOOLBJSA-N 454.571 2.944 0 40 JFAB biogenic,in-vitro CCCCN1C(=O)[C@@H]2[C@H](CCSC)N[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O 20566376 YUKOQZBTSJQSDD-KSVNGYGVSA-N 466.401 2.723 0 40 JFAB COc1ccc(OC)c2[nH]c(C(=O)NCCC(=O)N3CCN(Cc4ccccc4)CC3)cc12 20677200 JYFLERBYCJDEKM-UHFFFAOYSA-N 450.539 2.649 0 40 JFAB O=C(NCC1(N2CCOCC2)CCCCC1)c1cccc(S(=O)(=O)NCc2ccccc2)c1 21309567 JULBZAYIMNBWAI-UHFFFAOYSA-N 471.623 2.930 0 40 JFAB COCCNC(=O)NC(=O)CN1CCN(Cc2ccc(-c3ccccc3Cl)s2)CC1 22916865 LJXPZISRVUAIMQ-UHFFFAOYSA-N 450.992 2.658 0 40 JFAB O=S(=O)(NC[C@H](c1cccc2ccccc12)N1CCOCC1)c1ccc2c(c1)OCCO2 23108209 HWPKQHHKEGWCRI-JOCHJYFZSA-N 454.548 2.963 0 40 JFAB COc1cc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCCN2CCOCC2)ccc1O 24148039 VNOKEDWQEMFUNU-JOCHJYFZSA-N 468.481 2.914 0 40 JFAB O=C(NCc1ccccc1CN1CCCC1=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 25009402 ZKHQURWUHRRIFD-NRFANRHFSA-N 455.580 2.526 0 40 JFAB Cc1cc(NC(=O)[C@@H]2[C@@H]3C(=O)N(CCC(C)C)[C@H](C(=O)NC4CCCCC4)[C@@]34C=C[C@]2(C)O4)no1 33939894 IPSHFRYOSMALDM-VGSDRZRQSA-N 484.597 2.957 0 40 JFAB O=C(NCCOc1ccc(-c2ccccn2)nn1)[C@H]1CC(=O)N(c2cccc(Br)c2)C1 56908247 WIWSPZLSIMQQRI-HNNXBMFYSA-N 482.338 2.849 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCN([C@@H](C)C(=O)Nc2ccc(OC(F)F)c(Cl)c2)CC1 62455056 PWVATHNTMFFMMA-LBPRGKRZSA-N 492.932 2.880 0 40 JFAB CCOc1ccc(C[C@H](CNC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)C(=O)OC)cc1 62569305 LCGHFQNEGAPQIX-QGZVFWFLSA-N 482.986 2.507 0 40 JFAB CCOC(=O)C1=C(CN2CCC[C@H](C(=O)OCC)C2)NC(=O)N[C@H]1c1cccc(Br)c1 67286169 BOBVNJRGZDPLJE-KXBFYZLASA-N 494.386 2.895 0 40 JFAB O=C(C[C@@H]1N=C(O)N(CCc2ccccc2)C1=O)N1CCC(O)(c2ccc(Cl)cc2)CC1 95473286 SYPDMPCHUNTXCU-FQEVSTJZSA-N 455.942 2.908 0 40 JFAB CCOC(=O)/C=c1\s/c(=C/c2ccc(C)cc2)c(=O)n1Cc1cc(Cl)cc2c1OCOC2 96794268 PBAJYOFBSSYIHX-PKGURTHXSA-N 471.962 2.959 0 40 JFAB COc1ccccc1C(=O)N1CCN(C(=O)c2nnn3c2CO[C@@H](c2ccc(Cl)cc2)C3)CC1 97943547 JCQKXBXTFBKLFB-OAQYLSRUSA-N 481.940 2.810 0 40 JFAB Cc1cc(Br)ccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2C)C1 138781277 SYOPMDVOHICIGO-OAHLLOKOSA-N 488.338 2.741 0 40 JFAB COc1cc(CN(C)C(=O)COc2ccc(S(=O)(=O)NCC(C)C)cc2)cc(OC)c1OC 222654996 OVGVDCWMCLVJIT-UHFFFAOYSA-N 480.583 2.684 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 223133537 HLXWCAWKZCQNTM-HXUWFJFHSA-N 481.018 2.506 0 40 JFAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)NCc3ccc(-n4ccnc4)cc3)s2)cc1 223167080 UQQLTUVZXUWBKW-UHFFFAOYSA-N 454.537 2.763 0 40 JFAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1cc(OC)c(OC)cc1C(=O)OC 223338785 ITNCDOPGLOREMB-GOSISDBHSA-N 480.539 2.682 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 223434839 HBJVTYBFSMGFBH-NRFANRHFSA-N 475.611 2.631 0 40 JFAB CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O 223476244 YEUCRSOCJFDDOW-LJQANCHMSA-N 496.029 2.711 0 40 JFAB CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 223549617 DLLVEUYYYNUYQA-OAQYLSRUSA-N 473.639 2.992 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C 223580076 JLGRHOFQKCVAKZ-NRFANRHFSA-N 488.654 2.778 0 40 JFAB CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 224088818 OCPQGNBGCFRKQS-IBGZPJMESA-N 477.602 2.968 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 224540353 LDRTWTIDUYYAIA-NRFANRHFSA-N 497.564 2.683 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C 224769490 YDARXPSSWFJDNA-LJQANCHMSA-N 492.617 2.690 0 40 JFAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2C)cc1NS(C)(=O)=O 225485111 ANATXORXIPDYNC-PMACEKPBSA-N 457.581 2.977 0 40 JFAB Cc1noc(C)c1CCC(=O)N1CC[C@H](Oc2ccccc2)[C@@H](CC(=O)N2CCOCC2)C1 257257263 KOUYRIMOUIBKGQ-REWPJTCUSA-N 455.555 2.769 0 40 JFAB Cc1cc(C(=O)N2CCOC[C@@H](Cc3cccc4[nH]ncc34)C2)nc(C2(C)CCN(C)CC2)n1 257280848 OMQWQPIRFRGCQK-IBGZPJMESA-N 462.598 2.976 0 40 JFAB CC(C)Cc1cc(C(=O)N2CC[C@H](Oc3ccccc3)[C@@H](CC(=O)N3CCN(C)CC3)C2)n(C)n1 257303105 SFUCGPBJZNIDLF-OFVILXPXSA-N 481.641 2.692 0 40 JFAB CN1C(=O)c2ccccc2OCCCCC[C@H]2[C@@H]1CCCN2C(=O)CN1C(=O)NC2(CCCC2)C1=O 257316368 VFHGHIBJDNNBHD-SFTDATJTSA-N 496.608 2.936 0 40 JFAB COC(=O)COc1ccc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 408597904 WHGBFRVHZQTGFF-UHFFFAOYSA-N 458.458 2.768 0 40 JFAB CCC[C@H](C)NC(=O)COc1ccc(S(=O)(=O)NCCc2ccc(OC)c(OC)c2)cc1 409241072 NDMHRSNVKBOURG-KRWDZBQOSA-N 464.584 2.908 0 40 JFAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)cc3)c(=O)n2[C@H]1c1ccc(Cl)cc1 2288552 SENMZVFJIAYFJR-JCAJYURWSA-N 482.945 2.987 0 40 JFAB CN(CC(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1)S(=O)(=O)c1ccc(Cl)cc1 2644575 DHZBOGGWRPRXQF-UHFFFAOYSA-N 473.985 2.612 0 40 JFAB Cc1cccc(C)c1N1C(=O)C[C@H](N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C1=O 2647228 GBQSDMJAIKDOJJ-IBGZPJMESA-N 461.971 2.595 0 40 JFAB CC(=O)c1c(C)[nH]c(C(=O)c2sc(-c3c(N)n(C)c(=O)n(C)c3=O)nc2C2CCCC2)c1C 2659394 GMSDGLYXIWSXFZ-UHFFFAOYSA-N 469.567 2.826 0 40 JFAB COc1ccc(C(=O)NC(=S)N(CCC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1 3306040 PYHLQOZDFGWBJM-UHFFFAOYSA-N 495.605 2.743 0 40 JFAB COc1ccc(CCNC(=O)c2ccc3c(=O)n(CCc4ccccc4)c(=O)[nH]c3c2)cc1OC 4791572 AAXBSGIASRBXOM-UHFFFAOYSA-N 473.529 2.922 0 40 JFAB biogenic O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1Cc1ccc(F)cc1)N1CCCC1)OCCO3 6445509 HZJBTKURCFHPLW-JOCHJYFZSA-N 462.485 2.658 0 40 JFAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)c3cc(C)n(C[C@@H]4CCCO4)c3C)C2=O)cc1OC 8753762 CTXSYIDCQRFNAQ-BVZFJXPGSA-N 469.538 2.951 0 40 JFAB C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N(C)Cc3ccccc3)cc1)C2=O 8965556 RMDJWIYLHWXYCN-CJAUYULYSA-N 498.605 2.947 0 40 JFAB CC[C@@]1(c2ccc(OC)cc2)NC(=O)N(CC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)C1=O 9219324 HCWYULZHZBZJDR-FNZWTVRRSA-N 479.533 2.987 0 40 JFAB COc1cc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)cc(OC)c1OC 9284142 FEZOKSFMLQDMQQ-UHFFFAOYSA-N 470.931 2.639 0 40 JFAB COc1ccc(Cl)cc1-n1c(SCC(=O)N2CCC(C(N)=O)CC2)nc2ccccc2c1=O 9409562 YHLRRUUKSXDYIK-UHFFFAOYSA-N 486.981 2.864 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1cnc(Cl)c(Cl)c1 9438605 CCSCLYDEGOVYIP-UHFFFAOYSA-N 488.349 2.513 0 40 JFAB CCOc1ccc2nc(SCC(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)[nH]c2c1 9444120 BXTOIFHZTXAACS-UHFFFAOYSA-N 476.580 2.713 0 40 JFAB CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)C1=O 9584997 PAAOWKBYLRFZCE-RUZDIDTESA-N 492.557 2.667 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC(c4nnc5ccccn45)CC3)CC2)cc1 9586318 CPDWPBDZPQZEDT-UHFFFAOYSA-N 467.595 2.845 0 40 JFAB COc1cccc(C(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(Cl)cc3Cl)C2)c1 9591234 BWOGOAJKSXLIOA-ZDUSSCGKSA-N 465.289 2.921 0 40 JFAB CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(C4CCCCC4)o3)cc2)CC1 9640470 FUANHFLODJSPKQ-UHFFFAOYSA-N 491.570 2.832 0 40 JFAB Cc1oc2cc(OCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)ccc2c(=O)c1Oc1ccccc1 9643397 VKPIYSVUJFXDPX-MRXNPFEDSA-N 457.504 2.918 0 40 JFAB CCOC(=O)c1ccc(N2CCN(C(C)=O)CC2)c(NC(=O)COc2ccc(OC)cc2)c1 9907923 YLQCYPJFEKJRJR-UHFFFAOYSA-N 455.511 2.558 0 40 JFAB COc1ccc([C@@H]2CC(=O)c3cnc(NCCc4ccc(S(N)(=O)=O)cc4)nc3C2)cc1 9972202 BWTQATLVEFKXFA-KRWDZBQOSA-N 452.536 2.700 0 40 JFAB O=C(Nc1nc2ccccc2nc1N1CCCC1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F 10913536 QADRTBJIHXHDDU-UHFFFAOYSA-N 485.541 2.642 0 40 JFAB Cc1cc(NCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)ccc1Br 12527791 GCARKFZQUMEPLY-UHFFFAOYSA-N 452.374 2.703 0 40 JFAB Cc1cc(NC(=O)[C@H](C)N2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)on1 12681176 WCDXROJWFHCVAJ-LBPRGKRZSA-N 480.896 2.989 0 40 JFAB CCCN(C(=O)COC(=O)c1cc(C)c(CC)s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12999621 NDVDARNAIMZEQY-UHFFFAOYSA-N 484.578 2.699 0 40 JFAB COC(=O)c1ccc(CNC(=O)CCCCCNS(=O)(=O)c2ccc(F)c(F)c2)cc1 13001388 HFQQDWVQQNGCBR-UHFFFAOYSA-N 454.495 2.907 0 40 JFAB CN(CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)CC(=O)Nc1ccccc1Cl 13059988 MHLQZPOKPVLIHH-UHFFFAOYSA-N 464.975 2.634 0 40 JFAB COc1ccc(-c2nn(CN3CCN(S(=O)(=O)Cc4ccccc4)CC3)c(=S)o2)cc1OC 13073133 OXSKXKACRPFZLW-UHFFFAOYSA-N 490.607 2.995 0 40 JFAB COc1ccc(C[C@H](NC(C)=O)C(=O)NC2CCN(C(=O)Nc3ccccc3C)CC2)cc1 13085169 PMPVIRFCXQINEW-QHCPKHFHSA-N 452.555 2.864 0 40 JFAB Cc1sc2nc(CN3CCN(C(=O)c4ccco4)CC3)n(C(=O)c3ccco3)c(=O)c2c1C 13566126 OQYNIXOLKAXNQA-UHFFFAOYSA-N 466.519 2.907 0 40 JFAB COC(=O)C1CCN(C(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)CC1 13647915 UWNSWXDKHOFJHX-UHFFFAOYSA-N 450.944 2.947 0 40 JFAB COC(=O)C1CCN(C(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)CC1 13673452 IRJDBXIWIFDMJA-UHFFFAOYSA-N 460.552 2.611 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccsc3)c(=O)n2[C@H]1c1ccc(OC)cc1OC 14077847 RLEKSHMHTOKPOD-JYWRCUDFSA-N 470.572 2.877 0 40 JFAB COc1ccc(NC(=O)c2ccc(=O)n(CC(=O)Nc3ccc(Br)cc3)n2)cc1 16954186 XIZFOMPWEXZPLG-UHFFFAOYSA-N 457.284 2.905 0 40 JFAB CSc1nc2nc(C)c(CCC(=O)OCC(=O)NC(=O)Nc3ccc(C)c(C)c3)c(C)n2n1 21741004 NSHPGSZUVPJLQW-UHFFFAOYSA-N 470.555 2.904 0 40 JFAB COc1ccc(OC)c([C@H]2CCCN2C(=O)CSc2nnc(C3CC3)n2CCC(N)=O)c1 22407505 XACWTGLZIOWNBT-QGZVFWFLSA-N 459.572 2.504 0 40 JFAB CCc1ccc(C(=O)N[C@@H](c2ccc(OC)cc2)c2nccn2C)cc1S(=O)(=O)N1CCOCC1 23111100 DDAPDILAJIFCQL-QHCPKHFHSA-N 498.605 2.531 0 40 JFAB O=C(NCc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 24610475 MJLJHISSTZUSCS-UHFFFAOYSA-N 450.944 2.927 0 40 JFAB CN(c1ccc(OCC(=O)NCc2cccnc2-n2cccn2)cc1)S(=O)(=O)c1cccs1 24793643 KVJKBGQYZCMOOZ-UHFFFAOYSA-N 483.575 2.849 0 40 JFAB C[C@@H](OC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)C(=O)N1CCN(Cc2ccccc2)CC1 25265684 SZCQTGGUHRCPCJ-OAQYLSRUSA-N 499.633 2.751 0 40 JFAB Cc1ccc2c(c1)c1c3n2CCN(S(=O)(=O)c2ccc4c(c2)n(C)c(=O)c(=O)n4C)[C@H]3CCC1 30952724 JLBIAWVOXZTNDK-NRFANRHFSA-N 478.574 2.582 0 40 JFAB CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)Cn1cnc2c(cnn2C)c1=O 31754952 FJLPLQXLSSDIHJ-UHFFFAOYSA-N 451.508 2.982 0 40 JFAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)CC(=O)Nc1cc2c(cc1Cl)OCCO2 32860158 IBJUAJMJGQMJSV-AWEZNQCLSA-N 472.929 2.745 0 40 JFAB CCOC(=O)c1sc(NC(=O)N2CCN(C[C@@H]3CCCO3)CC2)c(C(=O)OCC)c1C 40070020 SRKNAILPEGRIKM-HNNXBMFYSA-N 453.561 2.738 0 40 JFAB CCc1ccc([C@H](C)NC(=O)COC(=O)c2sccc2S(=O)(=O)N2CCC(CO)CC2)cc1 62588282 WALYQKIAIRAMGD-INIZCTEOSA-N 494.635 2.738 0 40 JFAB CO[C@@]12C[C@@H]3[C@H]([C@@H](C)C1=CC(=O)O2)[C@@H](O)[C@@H](OC(C)=O)[C@H]1[C@](C)(COC(C)=O)CCC[C@]31C 67912880 HDDNZVWBRRAOGK-QZUFCGMGSA-N 464.555 2.767 0 40 JFAB biogenic,in-vitro O=C(c1ccc2ccccc2n1)N1CCN(C(=O)c2nnn3c2CO[C@@H](c2ccccc2)C3)CC1 97111322 LZBKOCMZFDPNFR-HSZRJFAPSA-N 468.517 2.696 0 40 JFAB CC(C)(C)NC(=O)[C@H]1N(Cc2cccs2)C(=O)[C@H]2[C@@H](C(=O)NCc3ccc(F)cc3)[C@H]3C=C[C@@]21O3 100432144 CLJFBGWDFWTDFS-JRSBBXGCSA-N 497.592 2.769 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O 223168342 XXCMSDAQXUBDBT-LJQANCHMSA-N 496.029 2.976 0 40 JFAB CC(=O)N1CCC(N2CCC(O)(c3csc(CN4CCc5ccccc5C4)n3)CC2)CC1 225425105 NZEIJCLXJGXETD-UHFFFAOYSA-N 454.640 2.996 0 40 JFAB biogenic,in-vitro COc1ccc(S(=O)(=O)Nc2ccc(I)cc2)cc1N1C(=O)CCC1=O 225457590 BYQIJSCXWICRPD-UHFFFAOYSA-N 486.287 2.754 0 40 JFAB O=C(C[C@H]1CN(C(=O)c2n[nH]c3c2CCCC3)CC[C@@H]1Oc1ccc(F)cc1)N1CCOCC1 257251240 JPZMOSSFRAYKFS-JTSKRJEESA-N 470.545 2.586 0 40 JFAB Cc1ccc(Cc2nn3c(=O)/c(=C/c4ccc(I)cc4)sc3nc2=O)cc1 2409143 RLKIFGLRXADHTG-BOPFTXTBSA-N 487.322 2.563 0 40 JFAB O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 3421478 RGFUCAGDUNVHEE-UHFFFAOYSA-N 463.865 2.944 0 40 JFAB COCCC(=O)N1C[C@@H]2C[C@H](C1)c1ccc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)c(=O)n1C2 3841343 DZXQJTUZFPERLX-LSDHHAIUSA-N 499.511 2.650 0 40 JFAB biogenic,in-vitro Cc1ccc(C(=O)N[C@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5ccc6c(c5)OCO6)n4)CO[C@H]23)cc1 5413747 SRWUYZXLTAMGLI-BZRIBIQUSA-N 460.490 2.557 0 40 JFAB biogenic,in-vitro Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CC(=O)N1CCS[C@@H]1c1ccccc1F 8709604 OBQUYWMPRFIJKJ-HTAPYJJXSA-N 480.631 2.705 0 40 JFAB CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)Nc1ccc2c(c1)OCCCO2 8723618 JARRXWMKLYYPNE-JOCHJYFZSA-N 476.551 2.951 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)Cn2c(=O)cnc3ccccc32)c1 9125373 GVDJRZLSQMQKQN-UHFFFAOYSA-N 483.594 2.666 0 40 JFAB CCOc1ccc(N(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)[C@H]2C=CS(=O)(=O)C2)cc1 9415848 XKRHDSZLTYFONV-FQEVSTJZSA-N 490.603 2.827 0 40 JFAB Cc1c(CC(=O)N[C@@H]2CS(=O)(=O)C[C@H]2O)c(=O)oc2c(C)c3occ(-c4ccc(F)cc4)c3cc12 9419183 KTVDMATVGUVEML-NHCUHLMSSA-N 499.516 2.779 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)c2c(C)ccc(S(=O)(=O)N(C)CCCC(=O)O)c2C)cc1 10435130 UBOSNHQIFJTSOH-UHFFFAOYSA-N 468.597 2.922 0 40 JFAB COc1ccc(Br)cc1-c1nnc2n(Cc3ccc(C)cc3)c3c(=O)[nH]c(=O)n(C)c3n12 10969925 AOXCNKQQKHLDBJ-UHFFFAOYSA-N 495.337 2.866 0 40 JFAB COCCNC(=O)[C@H](c1ccc(F)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1cc(C)ccc1C 12467272 HDYIYFIMZGDAKM-FQEVSTJZSA-N 499.568 2.731 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)CCN2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1 12738090 QAIYPNKGPYBGDQ-UHFFFAOYSA-N 454.589 2.613 0 40 JFAB CCCCn1c(N)c(N(Cc2ccccc2)C(=O)COc2ccccc2OC)c(=O)[nH]c1=O 13070596 KXRUAZHBGNESFI-UHFFFAOYSA-N 452.511 2.540 0 40 JFAB CCOc1ccc(CN(C)[C@@H](C)C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1 13075226 KYELEWHWPMMJAA-IBGZPJMESA-N 475.611 2.874 0 40 JFAB C[C@@H](OC(=O)c1cc2ccccc2cc1O)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 13109951 WNKVECOGHYCOCM-MRXNPFEDSA-N 484.530 2.750 0 40 JFAB CCOc1ccc(NC(=O)CSc2nnc(C)n2C2CC2)cc1S(=O)(=O)N1CCCC1 13120353 PESFEGWPDXRKPQ-UHFFFAOYSA-N 465.601 2.835 0 40 JFAB COCCNC(=O)[C@@H](c1ccc(OC)cc1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 13509193 BKXWJHPZZXSGIU-XMMPIXPASA-N 477.521 2.566 0 40 JFAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccco1)C(=S)NC[C@@H]1CCCO1)OCCO3 13570750 PTHQSKCOUYEGPM-KRWDZBQOSA-N 455.536 2.948 0 40 JFAB Cc1oc2cc3oc(=O)c(CC(=O)N[C@@H]4CS(=O)(=O)C[C@H]4O)c(C)c3cc2c1-c1ccccc1 13730536 LIMBCRQBGYLHSX-WOJBJXKFSA-N 481.526 2.640 0 40 JFAB CCOc1cc([C@@H]2N(C(=O)N3CCOCC3)CCN2S(=O)(=O)c2ccc(C)cc2)ccc1OC 13838154 WGQDEKFKOJBMNS-HSZRJFAPSA-N 489.594 2.860 0 40 JFAB CCCOc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 14031093 KRWDDLWZCFLVKS-UHFFFAOYSA-N 463.581 2.623 0 40 JFAB COc1cc2c(cc1OC)CN(C(=O)C1CCN(S(=O)(=O)c3ccc(C)cc3)CC1)CC2 14232837 FSQRUHMBHLPAAR-UHFFFAOYSA-N 458.580 2.998 0 40 JFAB CCOc1ccc(CCNC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1OCC 15897446 XIJGZDYNVFYSOD-UHFFFAOYSA-N 476.595 2.786 0 40 JFAB CSCC[C@@H]1N[C@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 16021922 ZPBIKPSGTQLFCT-VKDGWMQASA-N 453.539 2.542 0 40 JFAB Cc1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)S(C)(=O)=O)c1 20108689 CCRGPXWHJSXOPN-UHFFFAOYSA-N 474.564 2.596 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)CCNC(=O)c2ccco2)c1 20989828 IIKYMIRURLWZBR-UHFFFAOYSA-N 462.572 2.669 0 40 JFAB C[C@H](C(=O)Nc1ccccc1Sc1ccccc1)N1CCN(CC(=O)N2CCOCC2)CC1 22796933 ACIQLIPWKDXLGI-HXUWFJFHSA-N 468.623 2.641 0 40 JFAB C[C@H](C(=O)Nc1ccc2c(c1)OCO2)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 23756956 SMJIFBHPWKXFOA-CQSZACIVSA-N 485.484 2.768 0 40 JFAB Cc1ccc(-c2noc(COC(=O)[C@H](NS(=O)(=O)c3ccc4c(c3)OCCO4)C(C)C)n2)cc1 24983482 DHIOUYICADEHJA-OAQYLSRUSA-N 487.534 2.863 0 40 JFAB CCS(=O)(=O)N1C[C@@H](C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)Oc2ccccc21 26112912 LNPCVBIEYYDMQG-FQEVSTJZSA-N 483.512 2.971 0 40 JFAB Cc1c(Cc2ccccc2)c(=O)oc2cc(OC[C@H](O)CN3CCC(C(N)=O)CC3)ccc12 32608486 XTOUNVKAMYEELG-HXUWFJFHSA-N 450.535 2.629 0 40 JFAB Cc1nc2c(c(C)nn2C)c(C)c1CCC(=O)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 32892768 QYOQDSLGUHQORC-UHFFFAOYSA-N 489.573 2.625 0 40 JFAB COc1ccc(CCN2C[C@H](C(=O)O[C@@H](C)C(=O)Nc3ccc(NC(C)=O)cc3)CC2=O)cc1OC 32957310 QBVUHZHEJVCIJP-QFBILLFUSA-N 497.548 2.624 0 40 JFAB COc1ccc2ccccc2c1CNC(=O)C(=O)Nc1cccc(N2CCCS2(=O)=O)c1 36359628 XEIUUVPNTPRQCK-UHFFFAOYSA-N 453.520 2.643 0 40 JFAB CN1CCC(N2CCN(C(=O)[C@H](NC(=O)c3ccc4cc[nH]c4c3)c3ccccc3)CC2)CC1 36410989 VYNKVNDKAOGAAQ-RUZDIDTESA-N 459.594 2.877 0 40 JFAB investigational Cc1ccccc1CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCCc2ccccc2)CC1 56952829 RNCOYQZZJFXBFF-UHFFFAOYSA-N 472.593 2.687 0 40 JFAB CCN(CC)C(=O)CN1CCCN(C(=O)NC[C@@H]2CCN(c3cccc(Br)c3)C2)CC1 62595253 OSMXHSNQNLQTEZ-IBGZPJMESA-N 494.478 2.861 0 40 JFAB CC(C)N(C[C@H]1CCCN(C(=O)COCC(=O)NCc2cccnc2)C1)C(=O)OC(C)(C)C 69445463 SBZUHMWEOPPUDS-FQEVSTJZSA-N 462.591 2.599 0 40 JFAB CC(=O)c1ccc(NC(=O)CN2N=C(c3nc(-c4ccc5c(c4)OCO5)no3)CCC2=O)cc1 71328407 DEHFOUAMYWTBBB-UHFFFAOYSA-N 461.434 2.633 0 40 JFAB Cc1ccc(NC(=O)Cn2c(=O)n(CC(=O)NC3CCCC3)c(=O)c3oc4ccccc4c32)cc1 72332003 LRLAXOBMXWBEIQ-UHFFFAOYSA-N 474.517 2.915 0 40 JFAB COC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cc(C)n(CCCN2CCOCC2)c1C 223684587 HIZKQVLLSVWWGK-ZEQRLZLVSA-N 485.654 2.758 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 223827129 CMCITBFQIFBWDX-GOSISDBHSA-N 463.575 2.780 0 40 JFAB COc1cc2c(cc1S(=O)(=O)NCCOc1ccc(S(=O)(=O)N3CCCC3)cc1)CCCC2 224346723 AJSKNJIOUZGNDD-UHFFFAOYSA-N 494.635 2.716 0 40 JFAB CC(=O)c1cccc(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 224660238 FXWWRAKHQJTSFD-KRWDZBQOSA-N 491.585 2.736 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCc1cccc(CN2CCOCC2)c1 224727970 RUZJZYLOZVFANZ-UHFFFAOYSA-N 471.623 2.932 0 40 JFAB CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 225059660 AVSLQXDOTZUECJ-KRWDZBQOSA-N 481.565 2.717 0 40 JFAB CC(C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 225695922 LNYUSLLMSYKNAL-IBGZPJMESA-N 485.606 2.596 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C[C@@H](NS(C)(=O)=O)c1ccc(Cl)cc1 225949259 DRTJRILKNKPIFM-GOSISDBHSA-N 474.004 2.518 0 40 JFAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)NCc2c(OC)cccc2OC)cc1C 226065089 YIWWXTOOAUOJJV-UHFFFAOYSA-N 450.557 2.738 0 40 JFAB O=C1O[C@@]2(CCN(C(=O)c3ccccc3OCCN3CCOCC3)C2)CN1Cc1ccccc1 257237377 HGFPCWSNKPLGNM-AREMUKBSSA-N 465.550 2.635 0 40 JFAB Cc1nccn1-c1cccc([C@H]2CCCN2C(=O)c2ccccc2NC(=O)CN2CCOCC2)n1 257259878 LALFICVVBKOKTQ-HSZRJFAPSA-N 474.565 2.824 0 40 JFAB CCOc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O 260733786 KUSUEJFEHOTSEY-LJQANCHMSA-N 475.611 2.793 0 40 JFAB Cc1cccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3ccccc3C(F)(F)F)CC2=O)c1 408660036 UJWFKWRGSDKFIH-OAHLLOKOSA-N 463.412 2.689 0 40 JFAB COc1ccccc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)c(Cl)c2)C1 408662088 WZNSZBAOHKJHGQ-ZDUSSCGKSA-N 480.304 2.677 0 40 JFAB CCS(=O)(=O)N(CC(=O)Nc1sc2c(c1C(=O)OC)CCCC2)c1ccc2c(c1)OCCO2 408705723 LZZPJDFOKXAXTQ-UHFFFAOYSA-N 494.591 2.980 0 40 JFAB C[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)N1C(=O)c2ccccc2C1=O 958060 VUYCWWPPGLDOSK-CQSZACIVSA-N 450.476 2.506 0 40 JFAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 2288550 SENMZVFJIAYFJR-JAORQVBISA-N 482.945 2.987 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccn(CC)n3)c(=O)n2[C@H]1c1ccc(Cl)cc1 2787662 UCPSDULKLJBWKR-WPNIOXTASA-N 456.955 2.668 0 40 JFAB CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2ccc(N3CCOCC3)cc2)c1 3311113 XXIKDHIAMJGPGQ-UHFFFAOYSA-N 458.584 2.626 0 40 JFAB CCc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc(OC)cc3OC)[nH]c2=O)cc1 8592213 QEHXYAJDRYRRET-UHFFFAOYSA-N 489.575 2.913 0 40 JFAB O=C(Nc1ccc(-n2cnnn2)cc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCC1 8825896 OTJNXOVOXPWNAT-UHFFFAOYSA-N 481.582 2.689 0 40 JFAB CC(C)COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)cc1 8898122 QTYYXJJMRSNCSK-UHFFFAOYSA-N 490.651 2.930 0 40 JFAB C[C@]12C=C/C(=N\OCC(=O)N3C[C@H](O)C[C@@H]3C(=O)O)C=C1CC[C@H]1[C@@H]3CC[C@](C)(O)[C@@]3(C)CC[C@H]12 8918005 AKYJOMTULZVOCZ-VFUUGCEXSA-N 486.609 2.895 0 40 JFAB CC(=O)Nc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)NCc3ccccc3Cl)[C@H]4C2=O)cc1 9134351 KWNJKYNMIFLICX-IUBSTNSRSA-N 451.910 2.901 0 40 JFAB CN(Cc1ccccc1)C(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)C1 9341039 HEWKTRPDHNIHEP-FQEVSTJZSA-N 455.580 2.873 0 40 JFAB O=C(CS(=O)(=O)c1cn(CC(=O)N2CCCCC2)c2ccccc12)NCc1ccc(F)cc1 9519715 JFLHMAOCCYUVFT-UHFFFAOYSA-N 471.554 2.883 0 40 JFAB O=C(C[C@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)NC[C@@H](O)c2ccccc2)c1 9536959 FUNZPZUDUAVQDS-NHCUHLMSSA-N 480.590 2.963 0 40 JFAB O=C(CN(Cc1ccco1)Cc1ccco1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 9549061 HXEWVZRVQPXFNW-UHFFFAOYSA-N 461.515 2.547 0 40 JFAB COc1ccc(C(=O)NCc2ccc(N3CCCC3=O)cc2)cc1S(=O)(=O)NC1CCCC1 9645627 DQTZZMUHHQLCDY-UHFFFAOYSA-N 471.579 2.973 0 40 JFAB O=C(Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2ncccc21)Nc1ccc2c(c1)OCO2 9660682 WWSOQWLGAZZOKA-UHFFFAOYSA-N 464.865 2.627 0 40 JFAB COc1ccc([C@@H]2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)CCCC(=O)O)cc1 9673711 JTBMWVCJQQBAIJ-FQEVSTJZSA-N 459.524 2.999 0 40 JFAB O=C(NCC[C@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1)C(=O)NC1CCCCCC1 9744311 FQBIOJUNVLULEG-LJQANCHMSA-N 453.580 2.714 0 40 JFAB C[C@@H]1CN(c2ccc(Oc3ccccc3)cc2)c2nc3c(c(=O)n(CC(=O)O)c(=O)n3C)n2C1 10271968 UNEYEDPHMJUDED-OAHLLOKOSA-N 461.478 2.561 0 40 JFAB C[C@H](NC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)N(C)C)CC1)c1ccccc1 10335961 ADDNBMGUVWWISN-KRWDZBQOSA-N 458.584 2.635 0 40 JFAB O=C(NCc1ccc(-c2ccc(Br)cc2)o1)C1=CN2CCS(=O)(=O)N=C2C=C1 11482731 OTLLEVJKSOWXFH-UHFFFAOYSA-N 462.325 2.823 0 40 JFAB COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1ccc(Cl)cc1Cl 11997882 SOMBCOGFIYDSPL-UHFFFAOYSA-N 465.336 2.869 0 40 JFAB COC(=O)c1sccc1S(=O)(=O)Nc1sc2c(c1C(=O)N1CCOCC1)CCCC2 12561126 VUYOCTBVIQHQPK-UHFFFAOYSA-N 470.594 2.748 0 40 JFAB O=C1C[C@@H](C(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c2ccccc2N1 12771170 JBGBVZUWWKAGGV-QGZVFWFLSA-N 467.469 2.664 0 40 JFAB CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@@H](CC(C)C)C(=O)O)CC1 12865506 LLUCTPCEFWTWAT-NJAFHUGGSA-N 455.596 2.780 0 40 JFAB biogenic CC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1 12979263 XKKIUMQFBLICOY-DOTOQJQBSA-N 452.463 2.584 0 40 JFAB Cc1cc(C(=O)Cn2cc(S(=O)(=O)N3CCCC3)ccc2=O)c(C)n1Cc1ccccc1 13038257 KPAYHLZELYIJRV-UHFFFAOYSA-N 453.564 2.982 0 40 JFAB COc1ccc2[nH]cc(CCNC(=O)C3CCN(C(=O)Cc4n[nH]c(=O)c5ccccc45)CC3)c2c1 13721694 ILRSDFFHUGTOTK-UHFFFAOYSA-N 487.560 2.553 0 40 JFAB Cc1c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c(=O)n(-c2ccccc2)n1C 15576568 JDFLODZRRKLJEQ-KRWDZBQOSA-N 472.542 2.663 0 40 JFAB COc1ccc(OC)c(N2C(=O)[C@@H]3[C@H](Cc4ccccc4)N[C@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)c1 15958734 LHJNKQMANJQWDP-BMEWAZJXSA-N 483.524 2.872 0 40 JFAB biogenic Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3cc(Br)ccc3O)CC2)c1 16495850 CWOVNEGIVGUUPL-UHFFFAOYSA-N 453.358 2.918 0 40 JFAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CSc1ncnc2nc[nH]c12 16688142 CFTHSQHSENCYRP-UHFFFAOYSA-N 458.544 2.718 0 40 JFAB Cc1nn(C(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c(C)c1S(=O)(=O)N1CCCCC1 16976376 VDUTWQMXADWTLS-UHFFFAOYSA-N 494.639 2.538 0 40 JFAB COC(=O)c1cc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3F)CC2)cc(C(=O)OC)c1 19868544 COLCQHSYPFYXNA-UHFFFAOYSA-N 492.525 2.579 0 40 JFAB Cc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCCN4CCOCC4)CC(=O)N32)cc1 20411531 CRNYFUWRNUEGKU-IGKIAQTJSA-N 472.589 2.884 0 40 JFAB biogenic CCN(CC(=O)NC(C)(C)C)C(=O)CCCN1C(=O)c2ccc(Br)cc2C1=O 22577749 MVJCCSAVDZALOF-UHFFFAOYSA-N 452.349 2.589 0 40 JFAB COc1ccccc1-c1ccc(N2CCC(C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)nn1 23143267 BFMQAAUGSMTFCL-UHFFFAOYSA-N 467.551 2.655 0 40 JFAB C[C@]1(c2cccc(Br)c2)NC(=O)N(CC(=O)c2c[nH]c(C(=O)N3CCCC3)c2)C1=O 27434236 YGGXVNDPYBXSIF-OAQYLSRUSA-N 473.327 2.663 0 40 JFAB CCOC(=O)/C=c1/s/c(=C/c2ccc3cc(OC)ccc3c2)c(=O)n1CC(=O)N(C(C)C)C(C)C 33415188 PLRRCDDHGDKNPW-UFHDPIDDSA-N 496.629 2.889 0 40 JFAB CCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)N1CCN(C(=O)N2CCCC2)CC1 40051909 SHMYBKWJCLCTLT-UHFFFAOYSA-N 490.560 2.855 0 40 JFAB CCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(Nc4ccccc4OC)[nH]c(=O)c32)cc1 40400043 ZYLKFGCUSRSASW-HNNXBMFYSA-N 477.477 2.763 0 40 JFAB O=C(Cn1c(=O)n(-c2ccccc2)c(=O)c2sccc21)N1CCN(c2ccccc2F)CC1 57489559 OFCWPPSWXOEZKP-UHFFFAOYSA-N 464.522 2.702 0 40 JFAB c1ccc(-n2nnnc2CN(Cc2nnnn2-c2ccccc2)C[C@H]2Cc3ccccc3O2)cc1 58134263 VRHMJGCTVSHKFY-JOCHJYFZSA-N 465.521 2.644 0 40 JFAB Cc1ccc(NC(=O)Cn2c(=O)ncc3cc(S(=O)(=O)N4CCCC[C@@H]4C)ccc32)cc1 71772534 CGGHNJYZESJYIF-KRWDZBQOSA-N 454.552 2.907 0 40 JFAB CC(C)CN1C[C@@H](C(=O)Nc2cc(Br)ccc2Sc2nnnn2C)CC1=O 84544235 KHXFLSWRLQMJSC-NSHDSACASA-N 453.366 2.567 0 40 JFAB Cc1ncc(CN2CCN(CCO)CC2)c2cc(-c3cc(=O)oc4cc5c(cc34)OCO5)oc12 95473690 UVKZTTQCULMEOI-UHFFFAOYSA-N 463.490 2.748 0 40 JFAB C[C@@H](NC(=O)c1ccccc1NC(=O)COC(=O)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)c1ccccc1 102356785 LLBCFPXKTRDXCB-RLLQIKCJSA-N 489.528 2.611 0 40 JFAB Cc1ccc(Nc2nc(C(=O)N3CCC(C(=O)NCCN4CCOCC4)CC3)cs2)cc1C 199403840 WYQCCSSTGIGFMP-UHFFFAOYSA-N 471.627 2.804 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 222843409 FRZHWWJMJGVKLD-MRXNPFEDSA-N 482.002 2.586 0 40 JFAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 223750094 CGFPZLUXGLIWKD-SFHVURJKSA-N 483.590 2.697 0 40 JFAB Cc1cccc(CN(C(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)[C@H](C)C(=O)NCC(C)C)c1 224166572 YBNUYYHMVONNRO-FCEUIQTBSA-N 453.583 2.826 0 40 JFAB O=C(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(CN2CCCC2=O)cc1 224395460 VASXNHXNJZBPSP-UHFFFAOYSA-N 485.606 2.792 0 40 JFAB O=C(NCc1ccc(CN2CCOCC2)cc1)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 224570839 NWVRHYYHTCXEAO-SANMLTNESA-N 499.677 2.810 0 40 JFAB CC1(C)Oc2c(O)cccc2[C@H]2OC[C@@]3(C[C@@H]21)CN(CC(=O)N(CC(=O)O)c1ccccc1)CCO3 257236799 HDVSLVRJPGSCTP-NFCJYOSASA-N 496.560 2.830 0 40 JFAB CS(=O)(=O)c1ccc(S(=O)(=O)NC(=O)c2ccc(OCc3ccccc3F)cc2)cc1 257303029 SFMPFBDPNMNZLD-UHFFFAOYSA-N 463.508 2.927 0 40 JFAB CNC(=O)c1cccc([C@@H]2CN(C(=O)C3(c4cccc(C)c4)CCOCC3)CCN2C(C)=O)c1 257312313 UNILFVKCGRYEGR-DEOSSOPVSA-N 463.578 2.835 0 40 JFAB COc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(C(C)(C)C)cc3)C2)cc1 408652275 GDWDGAGWOPZNBH-QGZVFWFLSA-N 467.522 2.668 0 40 JFAB COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(OC)c(OC)c3)[C@H]2c2ccccc2)cc1 409059539 QOGDLXNYIHUJNS-GZUHYISBSA-O 460.510 2.729 0 40 JFAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc(I)c1OC 409141845 WYONPKQIZVDTCS-IZZDOVSWSA-N 463.249 2.819 0 40 JFAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1OC 409391299 MQPIPGAFRYSMOG-MRXNPFEDSA-N 482.002 2.681 0 40 JFAB C[C@@H]1CN(C2CCN(S(=O)(=O)c3cnc[nH]3)CC2)CCN1c1ncc(C(F)(F)F)cc1Cl 618255847 ANQMUTDOFLJYLS-CYBMUJFWSA-N 492.955 2.841 0 40 JFAB COc1ccc(CNC(=O)[C@H]2C[C@@H](O)CN2C(=O)Cc2ccccc2F)c(C(F)(F)F)c1 1544876482 UQSOACZYYLZCFV-DNVCBOLYSA-N 454.420 2.674 0 40 JFAB CN1C(=O)c2ccccc2OCCCCC[C@H]2[C@@H]1CCCN2C(=O)c1cn2cnnc2nc1O 1848354506 CDRZPNVFCLQRBL-OALUTQOASA-N 464.526 2.528 0 40 JFAB COc1ccccc1C(=O)N1CCC(c2nc(=O)c3nnn(Cc4cccc(F)c4)c3[nH]2)CC1 1355265 REZAQKZLIBESCU-UHFFFAOYSA-N 462.485 2.730 0 40 JFAB NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(Br)cc3)C2=O)cc1 1752144 ZWGHUSCVDQBZJC-DHDCSXOGSA-N 496.364 2.772 0 40 JFAB Cc1ccc2c(c1C)NC(=O)[C@]21N[C@H](CCC(=O)O)[C@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]21 2127335 HSQYHTRAVXDHOS-WKVINZIJSA-N 481.936 2.742 0 40 JFAB biogenic COC(=O)c1ccccc1N1C(=O)[C@H]2[C@H](C1=O)[C@H](C(=O)C(C)(C)C)N1N=Cc3ccccc3[C@H]21 2422300 VWYSPLKAONQQSG-UWHLTILDSA-N 459.502 2.967 0 40 JFAB CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1 8442048 IZMYLOOFSMXAIJ-UHFFFAOYSA-N 483.550 2.754 0 40 JFAB CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)Nc1ccc2c(c1)OCCCO2 8723617 JARRXWMKLYYPNE-QFIPXVFZSA-N 476.551 2.951 0 40 JFAB C[C@]12C(=O)N(CCO)CC(=O)N1C[C@H](c1ccc(Br)cc1)c1c2[nH]c2ccccc12 8789761 PXTBWVIKJRUVQX-HXOBKFHXSA-N 468.351 2.954 0 40 JFAB biogenic COC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)N4CCOCC4)C3=O)o2)cc1 9234213 GXOGYPIHSQQFSJ-LDADJPATSA-N 456.476 2.628 0 40 JFAB O=C(Cc1c(F)cccc1Cl)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1 9464090 OBKKVIQZKLEEIJ-UHFFFAOYSA-N 497.976 2.518 0 40 JFAB CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nc4ccccc4[nH]3)CC2)cc1 9508888 XAERMFKCKQVYIK-UHFFFAOYSA-N 456.524 2.779 0 40 JFAB C[C@@H](Oc1ccccc1)C(=O)N1CCN(c2ncnc3c2nnn3-c2ccc(Cl)cc2)CC1 9849838 FOTZXFDYUFTRCT-MRXNPFEDSA-N 463.929 2.980 0 40 JFAB COC(=O)c1ccc(N2CCN(C(C)=O)CC2)c(NC(=O)COc2ccc(Br)cc2)c1 9892723 ZKWSTXMKLVFGIZ-UHFFFAOYSA-N 490.354 2.922 0 40 JFAB COc1ccc(Cl)cc1N1C[C@@H](C(=O)N2CCC(NS(=O)(=O)c3cccs3)CC2)CC1=O 11450390 OYNXHSZGLSGTNZ-AWEZNQCLSA-N 498.026 2.733 0 40 JFAB CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)CN1C(=O)N[C@@](CC)(c2ccccc2)C1=O 12552961 FOBXONAQSHJWOG-DEOSSOPVSA-N 470.957 2.662 0 40 JFAB C[C@@H](C(=O)Nc1cccc(Br)c1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 12781380 SOQZIUDMOFOBCX-INIZCTEOSA-N 466.401 2.924 0 40 JFAB CCOc1ccc(NC(=O)c2ccccc2NC(=O)CN2CCN(c3ncccn3)CC2)cc1 13120085 ONJVAEYCFZYUOO-UHFFFAOYSA-N 460.538 2.888 0 40 JFAB CCOc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1ccc(N2CCCC2)cc1 13718622 LGQZOFJOKNHJDQ-UHFFFAOYSA-N 479.580 2.553 0 40 JFAB CCOc1cc(C(=O)N[C@@H](C)c2ccc(S(N)(=O)=O)cc2)cc(Br)c1OC 16045955 MCNDOSLAZRJUPR-NSHDSACASA-N 457.346 2.995 0 40 JFAB CN(CC(=O)NCCc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc2c(c1)OCCO2 16636503 INRBTZVAEINXEQ-UHFFFAOYSA-N 459.351 2.744 0 40 JFAB COc1cccc(NC(=O)Cn2cc(OC)c(=O)cc2CN2CCN(c3ccccc3)CC2)c1 16960460 MITVXTXUCBQSRN-UHFFFAOYSA-N 462.550 2.826 0 40 JFAB O=S(=O)(c1cccc2nsnc12)N1CCN(Cn2nc(-c3ccccc3)[nH]c2=S)CC1 19077960 DPKMNPRQKHPFEC-UHFFFAOYSA-N 473.609 2.576 0 40 JFAB COC(=O)c1ccc(NC(=O)CSc2ncc3c(n2)-c2ccccc2N(C)S3(=O)=O)cc1 20582725 KIPIFHFPWDPGHH-UHFFFAOYSA-N 470.532 2.800 0 40 JFAB CCOC(=O)Nc1ccc(S(=O)(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 20768638 YLKGCMWLZWMXHK-UHFFFAOYSA-N 481.596 2.908 0 40 JFAB COc1cn(CC(=O)Nc2ccc3c(c2)OCO3)c(CN2CCN(c3ccccc3)CC2)cc1=O 22698664 OOUFLYOLXBQELI-UHFFFAOYSA-N 476.533 2.547 0 40 JFAB COc1ccc(CN(C(=O)CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)C2CC2)cc1 36386023 WGBHGAJHSUABEN-QGOAFFKASA-N 469.607 2.805 0 40 JFAB O=C([C@H]1CCCN1S(=O)(=O)c1ccccc1)N1CCC(N2CCc3ccccc3C2)CC1 40150150 UMGLREFEHRQFMJ-XMMPIXPASA-N 453.608 2.889 0 40 JFAB CC(C)S(=O)(=O)c1ccc(CC(=O)NCC2CCN(C(=O)COc3ccccc3)CC2)cc1 43981621 SSWMTWPOHUUZES-UHFFFAOYSA-N 472.607 2.845 0 40 JFAB COC(=O)C1=C(CN2CCN(c3cccc(C)c3)CC2)NC(=O)N[C@H]1c1ccc(OC)cc1 57414825 ZDMRAQGKOIRONH-QHCPKHFHSA-N 450.539 2.607 0 40 JFAB CCOc1ccc([C@H]2NC(=O)NC(CN3CCN(c4cccc(C)c4)CC3)=C2C(=O)OC)cc1 57415373 WKOREDAYVLENIM-XMMPIXPASA-N 464.566 2.997 0 40 JFAB COCCn1nnnc1CN(Cc1ccccc1OC)Cc1cc2c(C)cc(C)cc2[nH]c1=O 57615853 WYUXYTXQGANHES-UHFFFAOYSA-N 462.554 2.989 0 40 JFAB CCc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4cc(Cl)c(OC)cc4OC)[C@@H]3C2=O)cc1 101270430 RSGAKJJKFFSUAD-PMACEKPBSA-N 471.901 2.852 0 40 JFAB COC(=O)c1sc2ncn3nc(C45C[C@H]6C[C@H](C4)CC(n4nnc(C)n4)(C6)C5)nc3c2c1C 103153610 OBWFQLCFULREDG-CFYSCFQDSA-N 464.555 2.976 0 40 JFAB Cc1ccccc1[C@H]1c2sc(=O)[nH]c2S[C@H]2[C@H]1[C@H]1C[C@H]2[C@@H]2C(=O)N(CCC(=O)O)C(=O)[C@H]12 105685378 QSFRAHJSAUCHEZ-RYMUWIRYSA-N 470.572 2.693 0 40 JFAB CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)ccc1OCC(=O)OC(C)C 107763425 OUWNEFAQEBIKAJ-YVLHZVERSA-N 486.477 2.888 0 40 JFAB C[C@@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 118912650 RFDAIACWWDREDC-GRQKTXSTSA-N 465.631 2.565 0 40 JFAB in-man COc1ccc(N(CC(=O)NCCOc2ccccc2C(C)C)S(C)(=O)=O)c(OC)c1 223757000 JKAXCIUZAAKHKO-UHFFFAOYSA-N 450.557 2.788 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C 224172181 PKNPWGINZXMISO-OAQYLSRUSA-N 492.617 2.690 0 40 JFAB O=C(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(N2CCCC2=O)cc1 224395055 AWOCCVATLIGNPU-UHFFFAOYSA-N 471.579 2.797 0 40 JFAB Cc1ccc(-c2noc(CNC(=O)C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)n2)cc1 225492835 RKFITGOIJUWIOM-UHFFFAOYSA-N 458.515 2.901 0 40 JFAB CCOc1ccccc1CCCNC(=O)CCc1cc(S(=O)(=O)N2CCOCC2)ccc1OC 225621014 IBWLCPYVHQERBP-UHFFFAOYSA-N 490.622 2.796 0 40 JFAB O=C(COC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C1=O)Nc1ccccc1 226404954 JHUCDCNAHWRACC-BWJXLAHYSA-N 470.525 2.833 0 40 JFAB CCOc1cc(C=c2sc3nc(-c4ccc(OC)c(OC)c4)nn3c2=O)ccc1OC(C)=O 254871373 BCNOKFATLFOGAQ-UHFFFAOYSA-N 467.503 2.707 0 40 JFAB CCN1C[C@H](c2cc(NCCN(C)C)n3ncc(C(=O)Nc4ccc(Cl)cc4)c3n2)CC1=O 257337162 YRSJVQPEGIBCFB-OAHLLOKOSA-N 469.977 2.944 0 40 JFAB Cc1cccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3cc(Cl)ccc3Cl)CC2=O)c1 408650472 AWDSMNCFNVXSSZ-CQSZACIVSA-N 464.305 2.977 0 40 JFAB COc1cccc(OC)c1C(=O)NN1C[C@H](C(=O)OCC(=O)Nc2cccc3ccccc23)CC1=O 408664356 ZKILOHSJUKLGSJ-QGZVFWFLSA-N 491.500 2.532 0 40 JFAB Cn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1cccc(C(=O)O)c1 409329584 GIOZZKSIXNJCJD-UHFFFAOYSA-N 459.915 2.828 0 40 JFAB O=C(Nc1cccc2ccccc12)[C@@H]1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1 1365373 TWLMGGVJSJAAIN-GOSISDBHSA-N 462.535 2.855 0 40 JFAB COc1ccc(-c2nnn(CC(=O)N(CC(=O)NCCC(C)C)Cc3cccs3)n2)cc1OC 4374668 YWIIKNXRBCHUDW-UHFFFAOYSA-N 486.598 2.610 0 40 JFAB COC(=O)[C@](C)(NC(=O)[C@@H](CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c1ccccc1 6005340 MIIRPCCNBGCALP-WAIKUNEKSA-N 450.532 2.816 0 40 JFAB COc1ccccc1-c1nnc(SCC(=O)N[C@H]2CCS(=O)(=O)C2)n1CCc1ccccc1 8773154 KXUQEUIGGNOAEQ-SFHVURJKSA-N 486.619 2.592 0 40 JFAB COc1ccc(S(=O)(=O)N(C)C)cc1NS(=O)(=O)c1c(F)cc(F)cc1Br 9490971 DHTFWQRTBPKKDP-UHFFFAOYSA-N 485.328 2.787 0 40 JFAB CC(C)[C@H](NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl)C(=O)Nc1ccc2c(c1)OCCO2 9513830 ZKOVFIZDBJFECH-FQEVSTJZSA-N 495.985 2.755 0 40 JFAB Cc1ccc(CNC(=O)CSc2nc(N)c(NC(=O)c3ccc(F)c(F)c3)c(=O)[nH]2)cc1 9518208 ATBRWPYMTXXVQC-UHFFFAOYSA-N 459.478 2.600 0 40 JFAB O=C(NC[C@@H]1CCCO1)c1ccccc1NC(=O)[C@@H]1CC(=O)N(CCc2ccc(F)cc2)C1 9614739 RVGXKXGOEGCYST-QUCCMNQESA-N 453.514 2.764 0 40 JFAB COc1ccc(CNC(=S)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)cc1 9631608 KBSGEVAUYZCMNN-UHFFFAOYSA-N 490.651 2.803 0 40 JFAB O=C(COC(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1)NC(=O)NC1CCCCC1 9671578 FFKTUVPRVQXRJP-UHFFFAOYSA-N 459.524 2.803 0 40 JFAB O=C(NCC[C@@H]1CCCCN1S(=O)(=O)c1cccs1)C(=O)Nc1ccc(F)cc1F 9746767 JMFCFNAOCMZDJP-AWEZNQCLSA-N 457.524 2.715 0 40 JFAB C[C@H](NC(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCC3)=NC2=O)cc1)c1ccccn1 9911796 YGLZZMYUWDWIGT-KXBFYZLASA-N 451.552 2.995 0 40 JFAB Cc1nn(Cc2nc(N)nc(Nc3ccc(F)cc3)n2)c(C)c1S(=O)(=O)N1CCC(C)CC1 9949252 BPZKFXKGSNAXOD-UHFFFAOYSA-N 474.566 2.619 0 40 JFAB COc1cc(OC)c(OC)cc1CNC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 11289630 JQFSYLWVILQBEB-UHFFFAOYSA-N 494.474 2.702 0 40 JFAB COc1ccc(NC(=O)CSc2nc(N)c(NC(=O)c3ccc(C)cc3)c(=O)[nH]2)c(OC)c1 12033278 RCMCTNDCWQNOHW-UHFFFAOYSA-N 469.523 2.661 0 40 JFAB CC[C@@H]1CCCCN1C(=O)Cn1c(=O)c2c(C)cc(C)nc2n(-c2ccccc2OC)c1=O 12419144 QGXQNCHOUAQCKD-GOSISDBHSA-N 450.539 2.964 0 40 JFAB Cc1noc(C)c1S(=O)(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccccc1 12532637 PPIHZPQNHQQOKP-UHFFFAOYSA-N 493.563 2.905 0 40 JFAB CCOC(=O)C1=C(CN(C)c2c(C)n(C)n(-c3ccccc3)c2=O)NC(=O)N[C@@H]1c1ccccc1 12565993 ZTCRBOVARWDGKT-JOCHJYFZSA-N 475.549 2.792 0 40 JFAB CC[C@]1(C)NC(=O)N(NC(=O)CSc2nnc(Cc3cccs3)n2-c2ccccc2)C1=O 12639003 LFHNDFDZVZRSNC-NRFANRHFSA-N 470.580 2.763 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)OCC(=O)N[C@H]3CCC[C@@H](C)[C@@H]3C)c2)C[C@@H](C)O1 12661151 BYLRACUWOMCBFA-QKIGPUQLSA-N 466.600 2.582 0 40 JFAB CCCNC(=O)[C@H](C)Sc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cn1 12807350 SQQWNVYAKJVNNG-SFHVURJKSA-N 462.641 2.595 0 40 JFAB C[C@@H](NC(=O)CN1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)c1ccc2c(c1)OCCO2 12993056 UBJOALHRPPZZIW-MRXNPFEDSA-N 467.522 2.714 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CC(=O)Nc4ccccc43)cc2)cc1 12994897 ZXLVKAHHNYBOFA-UHFFFAOYSA-N 478.530 2.722 0 40 JFAB Cc1c(NC(=O)c2cccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)c2)c(=O)n(-c2ccccc2)n1C 13095642 OPBZDJMMXLCDDW-CALCHBBNSA-N 484.578 2.535 0 40 JFAB COc1ccc(C(=O)N2CCN(CCOc3ccc(Cl)cc3)CC2)cc1S(=O)(=O)NC1CC1 13163445 RCDAEIDITWJIDL-UHFFFAOYSA-N 494.013 2.626 0 40 JFAB C[C@@H](Sc1nnc(C(F)(F)F)n1C)C(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1 16865848 NCYMZDVJXNYTHP-MRVPVSSYSA-N 471.914 2.857 0 40 JFAB C[C@H](OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl)C(=O)N1c2ccccc2NC(=O)C1(C)C 17049036 HXLYBKBTVWXQHR-ZDUSSCGKSA-N 493.969 2.900 0 40 JFAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccccc2)cc1OC 20005142 FUDFRVJGIBGAGN-NRFANRHFSA-N 454.548 2.910 0 40 JFAB Cc1cc(C(=O)CSc2nnc(C[C@@H]3CCS(=O)(=O)C3)o2)c(C)n1C[C@H]1CCCO1 21623992 SXIJBVVTGVMSCY-JKSUJKDBSA-N 453.586 2.619 0 40 JFAB CC(=O)c1ccc(S(=O)(=O)NCCC(=O)N[C@@H](c2ccc(Cl)cc2)c2nccn2C)cc1 22749782 NNRVIADZOYDDQR-NRFANRHFSA-N 474.970 2.850 0 40 JFAB CCc1ccccc1NC(=O)CN1CCN(CC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)CC1 22789027 KEQMQFSPAZSLST-DEOSSOPVSA-N 492.620 2.940 0 40 JFAB COc1ccc(CCNC(=O)[C@@H](C)Sc2nc(C3CC3)nc3c2c(=O)nc(O)n3C2CC2)cc1 23563854 XUNNFIVQCCBNNA-CYBMUJFWSA-N 481.578 2.953 0 40 JFAB Cc1ccccc1-n1ccnc1SCC(=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 23845940 OQXWHACNYDZFDZ-UHFFFAOYSA-N 480.619 2.687 0 40 JFAB COc1ccc(CN(C(=O)CN2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)C2CC2)cc1 24818196 CJZAVRVGJBBOCB-UHFFFAOYSA-N 484.043 2.908 0 40 JFAB COCCNS(=O)(=O)c1ccc(C(=O)N(C)CCOc2ccc(Br)cc2)cc1 24838465 IWNBRWYNSOGZNY-UHFFFAOYSA-N 471.373 2.525 0 40 JFAB COc1ccc(CCN2C[C@H](C(=O)OCC(=O)N[C@@H](C)c3ccc(F)cc3)CC2=O)cc1OC 32957324 SKEYQMCRQMNNNM-QFBILLFUSA-N 472.513 2.655 0 40 JFAB O=C(NCCc1ccccn1)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1 33028133 LJMXSNCWUYEKOR-UHFFFAOYSA-N 450.564 2.565 0 40 JFAB CCOC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)CC1 33914632 IRRDZKDSWYEIAB-UHFFFAOYSA-N 474.579 2.688 0 40 JFAB CCc1cccc2c(/C=C3/C(=O)N(C)C(=S)N3CC(=O)OC)cn(CC(=O)N3CCCCC3)c12 39556439 JZTGOMHRSBUBIN-MOSHPQCFSA-N 482.606 2.789 0 40 JFAB CCS(=O)(=O)N1C[C@H](C(=O)NCc2ccc(CN3CCCCC3)cc2)Oc2ccccc21 44874892 IHRYYHMSRGPICO-HSZRJFAPSA-N 457.596 2.906 0 40 JFAB COc1ccc(CN2C(=O)CO[C@H](c3ccc(NC(=O)c4cc(C)on4)cc3)[C@H]2CO)cc1 72321327 ZOGLDQMCRGAMQT-FYYLOGMGSA-N 451.479 2.705 0 40 JFAB biogenic,in-vitro CCN(CC)S(=O)(=O)c1ccc(CCC(=O)N2CCCN(c3nccs3)CC2)cc1 78702879 LRELJULNKASFPC-UHFFFAOYSA-N 450.630 2.845 0 40 JFAB CC1(C)Cc2c(oc3ncn(CCn4cnc5oc6c(c5c4=N)CC(C)(C)OC6)c(=N)c23)CO1 100671856 DYQHIFTUWKWVSP-UHFFFAOYSA-N 464.526 2.934 0 40 JFAB CC(C)C[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1)C(=O)O 100773228 HVGCUVAUEAVLRK-RDGPPVDQSA-N 467.607 2.924 0 40 JFAB C[C@]1(c2cccc(NC(=O)c3cccc(NC(=O)[C@@H]4Cc5ccccc5O4)c3)c2)NC(=O)NC1=O 108137292 KDWHOOCTPHXYKI-HFZDXXHNSA-N 470.485 2.936 0 40 JFAB COC(=O)C1=C(C(=O)OC)[C@](C(=O)c2ccccc2)([Sn](C)(C)C)N=N1 195780870 LDQCCTTXEZLNCG-UHFFFAOYSA-N 451.067 2.551 0 40 JFAB C[C@@H](C(=O)NCc1ccncc1)N(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O 222707757 HPINZIQGTDWGQK-NRFANRHFSA-N 494.617 2.577 0 40 JFAB COCCNS(=O)(=O)c1ccc(OCC(=O)N2c3ccc(Br)cc3C[C@@H]2C)cc1 222742001 AXSAIAIRKPFKDY-AWEZNQCLSA-N 483.384 2.730 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 222935616 SFJAOFDLDHHPKZ-IBGZPJMESA-N 451.976 2.659 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 222952001 LJVFDVHQKMZFEG-SFHVURJKSA-N 463.575 2.762 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 223430729 WKLNDVKQKWXBQG-JOCHJYFZSA-N 475.611 2.631 0 40 JFAB Cc1cccc(OCCNC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c1C 223929892 SKRJUUMBHRZTDQ-UHFFFAOYSA-N 452.960 2.787 0 40 JFAB COc1ccc(OCCNS(=O)(=O)c2ccc(OC)c(C(=O)N3CCC(C)CC3)c2)cc1 224164987 BNWLRVSXFWJVHZ-UHFFFAOYSA-N 462.568 2.933 0 40 JFAB O=C(NCc1cccc(CN2CCOCC2)c1)c1cccc(S(=O)(=O)N2CCCCC2)c1 224743874 QATFFUWLNBGEEV-UHFFFAOYSA-N 457.596 2.623 0 40 JFAB CCn1c(=O)sc2cc(NC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3C)ccc21 225096477 OYUIIRUNCGSUGH-UHFFFAOYSA-N 461.565 2.665 0 40 JFAB CC(C)n1c(=O)sc2cc(NC(=O)c3ccc(CS(=O)(=O)N4CCN(C)CC4)cc3)ccc21 225169098 JBEFJFYDRVISSC-UHFFFAOYSA-N 488.635 2.973 0 40 JFAB COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)C[C@H](O)[C@@]34O[C@@](O)(CC[C@]3(C)[C@H]1C2)OC4(C)C 247985729 ZFKOTULZHLMUJE-BJKSWIDMSA-N 460.523 2.759 0 40 JFAB biogenic,in-vitro C[C@]12C[C@@H](Cc3ccccc3)N(CC(=O)NCCc3nc4ccccc4[nH]3)[C@H]1CCCC(=O)N2 257265599 LZIZEEDEYAPTTC-CGHRXAFASA-N 459.594 2.966 0 40 JFAB CC(=O)OC[C@]12CC[C@H](OC(C)=O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C(C)=O)CC[C@]12O 257349706 QMLGTZOEQLNEEK-OALKITGFSA-N 450.572 2.939 0 40 JFAB CCOc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC)S(C)(=O)=O)cc1 260855989 IJRYEQCLAWSGIO-MRXNPFEDSA-N 482.002 2.668 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 408627521 NLMZOOXAVYDHGV-UHFFFAOYSA-N 450.513 2.512 0 40 JFAB Cc1c(Br)ccc(NC(=O)COC(=O)CCN2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1C 408671265 YYOHRTHDUWLTKK-AFHBHXEDSA-N 477.355 2.969 0 40 JFAB CCOC(=O)C1CCN(C(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccccc2)CC1 409006075 LQZWHMHFVQAJEL-UHFFFAOYSA-N 458.580 2.988 0 40 JFAB CCCc1cc(C(=O)N2CCO[C@@](COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)C2)no1 585287405 VZANRSLMVRQIIJ-DEOSSOPVSA-N 491.972 2.820 0 40 JFAB COC(=O)C[C@@H](c1ccc(-c2cc(C(=O)OC)cc(C(=O)OC)c2)o1)c1c(O)n(C)c(C)cc1=O 1547205981 LOWCRRHOWLUNDY-KRWDZBQOSA-N 483.473 2.928 0 40 JFAB Cc1ccc(C(=O)COC(=O)CNC(=O)CN2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1C 1838353 JFJHQMXAFDCCHT-UHFFFAOYSA-N 477.300 2.749 0 40 JFAB C[C@H]1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1 4091992 DHMXCBJBWFRHFB-SFHVURJKSA-N 481.615 2.900 0 40 JFAB aggregator COc1cc(NC(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(c3ncccn3)C2)cc(OC)c1 4236254 UQTXBAMGQUUEBN-JKSUJKDBSA-N 462.510 2.923 0 40 JFAB biogenic,in-vitro COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC(C)(C)C)c2ccco2)cc1 6075076 XUQOTVQGLUFEED-KRWDZBQOSA-N 471.539 2.729 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccco3)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1 8438699 KPOBWVWPQQTIOH-CNSVBDKNSA-N 468.531 2.799 0 40 JFAB O=C(CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccccc1N1CCCC1 8710896 MNGAMFDAKYQJHP-UHFFFAOYSA-N 460.575 2.761 0 40 JFAB CC(=O)N1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(c2ccccc2)=NN=3)c2ccccc21 8856439 ZYYFKUYFNMNLPN-BUANBSPESA-N 478.533 2.629 0 40 JFAB CCN(CC)S(=O)(=O)c1cc(NC(=O)CCNS(=O)(=O)c2ccc(C)c(C)c2)ccc1C 9492849 QAMJHBDAVFBZMM-UHFFFAOYSA-N 481.640 2.949 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N(C)C)c(NC(=O)C[C@@H](NC(C)=O)c2ccccc2)c1 9493937 IIWYSMIHOIWKQL-HXUWFJFHSA-N 460.600 2.989 0 40 JFAB COc1ccc(OC)c([C@H]2CCCN2C(=O)Cn2cnc3c(cnn3-c3ccccc3)c2=O)c1 9494140 RVJBZCWADDUTCK-OAQYLSRUSA-N 459.506 2.963 0 40 JFAB Cc1cccc(N2C[C@@H](C(=O)Nc3nnc(SCC(=O)NCc4ccco4)s3)CC2=O)c1 9517904 YMGDAAQUIDSKDJ-AWEZNQCLSA-N 471.564 2.840 0 40 JFAB C[C@@H](C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)N1C(=O)NC2(CCCC2)C1=O 9612561 ACZMFSVGLXWTCT-AWEZNQCLSA-N 482.990 2.706 0 40 JFAB Cc1ccc(NS(=O)(=O)c2c(F)cc(F)c(Cl)c2F)cc1S(=O)(=O)N1CCOCC1 9612998 RRBMVBFBSWFFBT-UHFFFAOYSA-N 484.905 2.887 0 40 JFAB COc1cccc(CNC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2cc(C)ccc2C)c1 9749272 HHHWKGHZVJLQPU-NRFANRHFSA-N 487.622 2.678 0 40 JFAB Cc1cccc(Oc2ccc(NC(=O)Cn3c(Cl)nc4c3c(=O)n(C)c(=O)n4C)cc2)c1 10807249 GDXUVPPNQDCLFV-UHFFFAOYSA-N 453.886 2.827 0 40 JFAB C[C@H](c1ccc(F)cc1)N(C)C(=O)CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 11498482 RXLNMJDUHAZJMP-QGZVFWFLSA-N 451.539 2.881 0 40 JFAB COc1ccccc1OCC(=O)N(Cc1ccc(Br)o1)[C@@H]1CCS(=O)(=O)C1 11914057 YKNPJEUNKJXJLI-CYBMUJFWSA-N 458.330 2.645 0 40 JFAB Cc1c(C(C)C)c(=O)n(-c2ccc(S(=O)(=O)Nc3ccc4c(c3)n(C)c(=O)n4C)cc2)n1C 12372079 CIRADGWNLLFGRZ-UHFFFAOYSA-N 469.567 2.599 0 40 JFAB O=C(c1ccccc1N1CCCC1=O)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 12584505 GBQALXVOPXPGQH-UHFFFAOYSA-N 477.952 2.975 0 40 JFAB Cc1cccc(C(=O)NCCC(=O)N2CCN(CC(=O)Nc3ccccc3C(F)(F)F)CC2)c1 12760765 KEZMHONTTJIQCN-UHFFFAOYSA-N 476.499 2.917 0 40 JFAB Cc1ccc(-c2csc3ncn(CC(=O)N4CCN(CC(=O)NC(C)(C)C)CC4)c(=O)c23)s1 12910865 KKTHUDIDQSMQHZ-UHFFFAOYSA-N 487.651 2.554 0 40 JFAB O=C(Nc1ccc2c(c1)OCO2)c1cc(S(=O)(=O)NC[C@H]2CCCO2)ccc1Br 12984193 RECHSXYKLDVQEF-CYBMUJFWSA-N 483.340 2.887 0 40 JFAB CCOC(=O)N1CCN(C(=O)CSc2nnc(-c3ccncc3)n2Cc2ccccc2)CC1 13146431 QXZPFCUZWJFEMC-UHFFFAOYSA-N 466.567 2.781 0 40 JFAB CC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)cc1 14232744 AKEOARJBFDWYNR-JZXOWHBKSA-N 488.562 2.871 0 40 JFAB O=C(Cn1c(C(F)(F)F)nc2ccccc21)OCC(=O)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 14636758 JRWWVQDHSHHFJT-HNNXBMFYSA-N 487.500 2.557 0 40 JFAB COc1cccc(NC(=O)COc2ccc(C(=O)NN3C(=O)NC4(CCCCC4)C3=O)cc2)c1 17114554 CVMYAEKWVTVTBG-UHFFFAOYSA-N 466.494 2.612 0 40 JFAB O=c1[nH]c2cc3c(cc2cc1CN(C(=S)NCCCN1CCOCC1)C1CCCC1)OCO3 19940510 IILTVSXEIHNAMW-UHFFFAOYSA-N 472.611 2.598 0 40 JFAB CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(OC)cc3)N3CCOCC3)cc2c1 19941457 GSSPIOYHYRCPDB-HSZRJFAPSA-N 460.538 2.556 0 40 JFAB Cc1cccc2sc(N(CCN3CCOCC3)C(=O)c3cccc(S(C)(=O)=O)c3)nc12 22998224 CWXUGOMLPQCVNN-UHFFFAOYSA-N 459.593 2.987 0 40 JFAB Cc1nc(CSc2ccccc2C(=O)N2CCCN(S(=O)(=O)c3c(C)noc3C)CC2)no1 23008471 GYVOIGIEIXJBTJ-UHFFFAOYSA-N 491.595 2.812 0 40 JFAB CS(=O)(=O)Nc1ccccc1NC(=O)CCCN1C(=O)c2ccc(Br)cc2C1=O 24894615 KUJGKEWXLUABGX-UHFFFAOYSA-N 480.340 2.836 0 40 JFAB Cc1nn(CC(C)C)c(Cl)c1C(=O)O[C@@H](C)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 32776165 PLRVPMONEPDTRW-KRWDZBQOSA-N 497.017 2.579 0 40 JFAB CCc1ccc([C@H](C)NCC(=O)Nc2sc(C(=O)OC)c(CC(=O)OC)c2C(=O)OC)cc1 39978751 XXUULLGSRGSXJO-ZDUSSCGKSA-N 476.551 2.889 0 40 JFAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)NCCc2ccc(OC)c(OC)c2)cc1C 39986234 XVRWGXCUSOQHCA-UHFFFAOYSA-N 464.584 2.780 0 40 JFAB CCCCN(C)C(=O)c1cn(CC)nc1S(=O)(=O)N1CCN(c2ccccc2Cl)CC1 67337243 QOFHKEBXBOPHFK-UHFFFAOYSA-N 468.023 2.939 0 40 JFAB COc1cccc(CNC(=O)COC(=O)COc2ccc(I)cc2)c1OC 72331017 BLPMPXAZZMPTOH-UHFFFAOYSA-N 485.274 2.547 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@H](C)C(=O)NCc3cccc(Cl)c3)C2)cc1 95471233 HZIXDAKKVUBCJC-SJLPKXTDSA-N 494.013 2.570 0 40 JFAB O=C(c1nnn2c1CO[C@@H](c1ccccc1)C2)N1CCN(C(=O)c2cccc3[nH]ccc23)CC1 97112604 OIRWZXGZUPSKCF-JOCHJYFZSA-N 456.506 2.629 0 40 JFAB CC(=O)c1ccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4cccc(Br)c4)C(=O)[C@@H]32)cc1 102000293 YKBYLLJCTOVQHU-QZTJIDSGSA-N 470.283 2.584 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 222796760 JDKIGDPMDSIFNP-MRXNPFEDSA-N 482.002 2.586 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O 222960484 APSSXARBCIXVMX-QFIPXVFZSA-N 475.611 2.795 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223022343 OZDXIFBJFZMJFD-LZQZEXGQSA-N 490.398 2.644 0 40 JFAB Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)s1 223327809 ZOFVHVWABDQHEJ-UHFFFAOYSA-N 461.544 2.749 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 224717289 PAAAYSQGTDOQHQ-LJQANCHMSA-N 475.611 2.713 0 40 JFAB Cc1ccc(C)c(N(CCCC(=O)NCc2cccc(CN3CCOCC3)c2)S(C)(=O)=O)c1 224729581 BSVAJUZJNPVRDK-UHFFFAOYSA-N 473.639 2.998 0 40 JFAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O 225710767 PJIOVDHQWIQKRY-QHCPKHFHSA-N 487.622 2.987 0 40 JFAB O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1C[C@H]1CCCO1)N1CCc2ccccc21)OCO3 231657548 XPTRXFOUBVFDIP-HXOBKFHXSA-N 472.505 2.574 0 40 JFAB O=C(CC[C@@H]1N=C(O)N(CCc2c[nH]c3ccccc23)C1=O)NC[C@H]1CCCN2CCCC[C@H]12 253535689 AZLAMAJGRJSGCD-WTIAFYNJSA-N 465.598 2.996 0 40 JFAB CNC(=O)[C@@H](C)Oc1ccc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 408600768 CICAWAQWONHFNB-OAHLLOKOSA-N 471.501 2.730 0 40 JFAB COc1ccc(Cl)cc1NC(=O)COC(=O)[C@H](C(C)C)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408657410 JYASLAYDQWUALH-NFKIQKPMSA-N 462.930 2.886 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4ccc(F)cc4)CC3)CC2)cc1OC 408972308 RAIACVDSDKJMEC-UHFFFAOYSA-N 491.585 2.592 0 40 JFAB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccncc3)c(=O)n2[C@H]1c1ccccc1OC 409103024 CNOBRVHZVUVELC-QDUHJBTASA-N 462.575 2.507 0 40 JFAB O=C1[C@@H]2[C@H](Cc3ccccc3)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1Cc1ccc2c(c1)OCO2 504604008 UFSLYHYYCIPNGW-GXCDUKDASA-N 481.508 2.579 0 40 JFAB biogenic CC(=O)N1CCN(CC2(O)CCN(c3cccc(F)c3)CC2)C[C@](O)(COc2ccc(C)c(C)c2)C1 585282390 IZTNXFRPHSOJBC-MUUNZHRXSA-N 499.627 2.748 0 40 JFAB Cc1ccc(C(=O)N2CCO[C@](COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)C2)cn1 585282924 BSNYRIIIXPLFAU-XMMPIXPASA-N 473.957 2.583 0 40 JFAB CC(=O)N1CCN(Cc2cccc(OCCN(C)C)c2)C[C@@](O)(COc2ccc(C)c(F)c2)C1 585283101 PTJALRWGIKDKIY-SANMLTNESA-N 473.589 2.549 0 40 JFAB COc1cccc(N2CCC(O)(CN3CC[C@H](O)[C@@](O)(COc4ccc(Cl)c(F)c4)C3)CC2)c1 585285108 CNHYFJPXHQDTOH-ZCYQVOJMSA-N 494.991 2.696 0 40 JFAB CC(C)CN1CCOCCOc2ccc(C(=O)N3CCNC(=O)C3)cc2Cc2cccc(c2)C1 643580286 TXXSQJWWFPGZLQ-UHFFFAOYSA-N 465.594 2.716 0 40 JFAB COc1ccc(C(=O)N2CCC3(CC2)OCCn2c(CN(C)CC4CC4)cnc23)c(OC)c1 1565555812 PUMRVHKHVJOHGS-UHFFFAOYSA-N 454.571 2.904 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC(C)=O)c(=O)n2[C@H]1c1ccccc1F 1299390 OPPNBSIPHWWPFK-WLJFKGHSSA-N 480.517 2.863 0 40 JFAB NS(=O)(=O)c1ccc(NC(=O)CSc2nc(-c3ccc(Br)cc3)n[nH]2)cc1 2631026 CZOHHTGWPHOWQD-UHFFFAOYSA-N 468.358 2.612 0 40 JFAB NC(=O)c1c(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)sc2c1CCCC2 3310041 HGQPDNBIRXPRPR-UHFFFAOYSA-N 483.999 2.652 0 40 JFAB O=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)Nc1cc(Cl)ccc1Cl 3320372 KREWXYLVKSUHKV-UHFFFAOYSA-N 491.324 2.949 0 40 JFAB CCOC(=O)CSc1nnc(CNC(=O)c2ccc(OC)cc2)n1-c1ccc(OC)cc1 4057049 XHSRHVFYURBSSF-UHFFFAOYSA-N 456.524 2.870 0 40 JFAB Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NC[C@H]2CCCO2)Cc2ccc(F)cc2)c1 4093581 VRDDLKSPKDLLES-HXUWFJFHSA-N 456.518 2.572 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)Cc2cccc(OC)c2)c1 8720575 IDQNUOMAYDUJRI-UHFFFAOYSA-N 461.584 2.744 0 40 JFAB O=C(C[C@@H](CNC(=O)C1CCNCC1)c1ccc(Cl)cc1)N[C@@H](Cc1ccccc1)C(=O)O 8738689 GRURDKDQFPEECO-UNMCSNQZSA-N 471.985 2.742 0 40 JFAB CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2[C@H]2CCS(=O)(=O)C2)cc1OC 8917288 NNXRUERUXAYJEU-BTYIYWSLSA-N 469.515 2.933 0 40 JFAB CCOC(=O)c1cnc(SCC(=O)O[C@H](C)C(=O)Nc2ncc(Cl)cc2Cl)nc1N 9127231 BRUPNGREVHSLPW-MRVPVSSYSA-N 474.326 2.600 0 40 JFAB Cc1cccc(N2CCN(S(=O)(=O)c3nnc(NC(=O)COc4ccc(F)cc4)s3)CC2)c1 9252328 DSJXACVOSWGZMJ-UHFFFAOYSA-N 491.570 2.514 0 40 JFAB COc1ccccc1-n1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc2ccccc2c1=O 9283962 WMRXXXXRMCLAOT-UHFFFAOYSA-N 496.570 2.773 0 40 JFAB O=S1(=O)C[C@H]2[C@H](C1)N(c1ccc3c(c1)OCCO3)C(=S)N2Cc1ccccc1Cl 9306732 ACXLMXHVNNIJGN-IRXDYDNUSA-N 450.969 2.884 0 40 JFAB NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2)cc1 9309395 LEAGTEXGLNTCBB-UHFFFAOYSA-N 466.548 2.708 0 40 JFAB COc1ccc(C(=O)OCC(=O)O[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)cc1S(=O)(=O)N1CCOCC1 9403301 UJWCJBCHMLYIRZ-HFSMHLIXSA-N 497.610 2.877 0 40 JFAB Cc1nc(-c2ccsc2)sc1C(=O)N1CCN(S(=O)(=O)c2c(C)noc2C)CC1 9414567 JOCKAVIMCZNEPJ-UHFFFAOYSA-N 452.583 2.932 0 40 JFAB O=C(C[C@@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)NC[C@H](O)c2ccccc2)c1 9536976 FUNZPZUDUAVQDS-SFTDATJTSA-N 480.590 2.963 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NS(=O)(=O)c1ccc2ccccc2c1 9613466 ZTLOHDSDJSFLRK-UHFFFAOYSA-N 462.549 2.670 0 40 JFAB COc1ccc(CC(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)cc1S(=O)(=O)N1CCOCC1 9882160 AOFCXQZVTQNTAH-UHFFFAOYSA-N 488.562 2.939 0 40 JFAB Cc1cc(NC(=O)COC(=O)CN2C(=O)N[C@]3(C[C@H](C)CC(C)(C)C3)C2=O)n(-c2ccccc2)n1 10021191 CCOOAEDHBXSRTF-CPJLOUKISA-N 481.553 2.799 0 40 JFAB CSCC[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)N1CCC(NC(=O)c2ccccc2)CC1 10775939 FLWPVEJREUYISJ-HXUWFJFHSA-N 493.626 2.647 0 40 JFAB CCc1ccccc1N1C[C@H](C(=O)OCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)CC1=O 11532582 ZKZHPFOKQZMWAB-OAHLLOKOSA-N 469.563 2.823 0 40 JFAB C[C@@H](OC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1)C(=O)N1CCCC1 12635427 WYHQUADNNUQYPJ-GOSISDBHSA-N 489.569 2.504 0 40 JFAB O=C(NC1CCCCC1)[C@H]1N(Cc2cccnc2)C(=O)[C@@H]2[C@@H](C(=O)Nc3ccccc3)[C@H]3C=C[C@@]12O3 12642241 BHXYDEVEZPKUAB-SUWSLWCISA-N 486.572 2.820 0 40 JFAB NC(=O)c1nsc(C(=O)N(c2ccccc2)[C@@H](C(=O)NC[C@H]2CCCO2)c2cccs2)c1N 12711180 CQBKQTNTHHFVDQ-RDTXWAMCSA-N 485.591 2.569 0 40 JFAB CNS(=O)(=O)Cc1ccccc1CNC(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 12893147 USONILVKGXMJDQ-SFHVURJKSA-N 463.987 2.558 0 40 JFAB O=C(CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O)Nc1ccccc1C(=O)NCCc1ccccc1 13116244 OZCJZKRDPWYTOH-MUUNZHRXSA-N 498.539 2.827 0 40 JFAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)CCN3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc2)C1 13148703 CFLWWCRRGAVBEO-ALFLXDJESA-N 473.595 2.633 0 40 JFAB COC(=O)c1c(NC(=O)[C@@H]2SC(NCc3ccccc3)=C(C(N)=O)C2=N)sc2c1CCCC2 13162776 BDZXQNZYVGULRH-GOSISDBHSA-N 484.603 2.974 0 40 JFAB COCCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NCc1ccco1)c1cccc(OC)c1 13502468 TWVACRTWGFFDAF-XMMPIXPASA-N 477.521 2.566 0 40 JFAB COc1ccc(Cn2nnnc2[C@@H](c2ccccc2)N2CCN(C(=O)c3ccco3)CC2)cc1 13504914 KSWWPQQEWATDNH-HSZRJFAPSA-N 458.522 2.870 0 40 JFAB C[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)[C@@H]3CC(=O)Nc4cc(F)ccc43)cc2)C[C@@H](C)O1 14341139 IHIUKYOQRPWCGF-PJIJBLCYSA-N 461.515 2.688 0 40 JFAB COc1ccc(NC(=O)[C@H](C)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1OC 14921524 IVUJNUIFFVYVLL-SFHVURJKSA-N 461.584 2.654 0 40 JFAB C[C@@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N(C)Cc1nc2ccccc2s1 15025754 RJOYCQNKSCPMAF-KRWDZBQOSA-N 458.609 2.650 0 40 JFAB CCOc1ccc(CC(=O)N2CCN(c3ncnc4c3nnn4-c3ccc(OCC)cc3)CC2)cc1 15884076 YRHYKWHMDPZTGD-UHFFFAOYSA-N 487.564 2.899 0 40 JFAB Cc1nc(COc2ccc(C(=O)O[C@@H](C)C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)cs1 19365406 HCTXXLXNCAPCAL-ZDUSSCGKSA-N 475.548 2.862 0 40 JFAB CCN1CCN([C@H](c2cc3cc(C)ccc3[nH]c2=O)c2nnnn2Cc2ccc(OC)cc2)CC1 19941359 KZLYMJVCPRZDLG-XMMPIXPASA-N 473.581 2.607 0 40 JFAB Nc1nc(N2CCOCC2)nc2c1[C@@H](C(=O)Nc1ccc(Oc3ccccc3)cc1)CC(=O)N2 20674104 QUVGPILAUHLEPG-SFHVURJKSA-N 460.494 2.752 0 40 JFAB COc1ccc([C@@H](C)NC(=O)COc2ccc(Cl)cc2S(=O)(=O)N2CCOCC2)cc1OC 22250459 JVTZEQDQDRJZPI-OAHLLOKOSA-N 498.985 2.634 0 40 JFAB CC(C)(C)C(=O)NCc1ccc(C(=O)COC(=O)c2cccc(NS(C)(=O)=O)c2)s1 23273520 BDYRWDNOHWNKLL-UHFFFAOYSA-N 452.554 2.822 0 40 JFAB CN(Cc1ccc(Cl)c(Cl)c1)C(=O)CCn1c(=O)oc2cc(S(N)(=O)=O)ccc21 24751289 AADCWXRWCSMTDQ-UHFFFAOYSA-N 458.323 2.597 0 40 JFAB O=C(c1ccn(COc2ccc(Br)cc2)n1)N1CCN(C(=O)c2ccco2)CC1 27972942 JCIYTUYQDGGNCB-UHFFFAOYSA-N 459.300 2.873 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3cccc(OC)c3)CC2)NC(=O)N[C@@H]1c1ccccc1 30964243 RIUNFNOOBMHWQK-HSZRJFAPSA-N 450.539 2.689 0 40 JFAB C[C@H](NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl)C(=O)OCc1cn2cc(Cl)ccc2n1 32866050 OQERCNIUMZYZAR-LBPRGKRZSA-N 499.376 2.753 0 40 JFAB C[C@@H](NC(=O)CSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)c1cccc(NS(C)(=O)=O)c1 32916068 SQKREIDOPVCPBS-GFCCVEGCSA-N 492.648 2.955 0 40 JFAB CCCn1c(=O)c2sc(N3CCCC3)nc2n(CC(=O)NCc2ccccc2Cl)c1=O 33140985 GXWRGHOMNXUOCO-UHFFFAOYSA-N 461.975 2.600 0 40 JFAB COc1ccc(C(=O)O[C@@H](C)C(=O)NC2CCCC2)cc1S(=O)(=O)N1CCCC[C@H]1C 35288664 NLISAYSGPARJRE-CVEARBPZSA-N 452.573 2.862 0 40 JFAB CC[C@H](C)N1C(=O)[C@@H]2[C@@H](CCSC)N[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O 35375042 HCIOYYUACOXVCD-DFHCSUQFSA-N 466.401 2.721 0 40 JFAB O=c1c(Cl)c(N2CCN(Cc3nc(O)c4sccc4n3)CC2)cnn1-c1ccccc1 57273799 WRLCIFLENRGISM-UHFFFAOYSA-N 454.943 2.918 0 40 JFAB CC[C@H](Cn1nc(-c2cccs2)ccc1=O)NC(=O)CCc1nn(C)c(=O)c2ccccc12 57730759 BYFSISZJHGDLHF-MRXNPFEDSA-N 463.563 2.746 0 40 JFAB CC[C@@H]1CCCCN1C(=O)CCNC(=O)[C@@H](CC(C)C)NS(=O)(=O)c1ccc(C)cc1 58266693 UBNFOGKUTVENKS-TZIWHRDSSA-N 451.633 2.985 0 40 JFAB C[C@H]1CCCN(C(=O)CN(CC(=O)N2CCC[C@@H](C)C2)c2ccccc2N2CCC(O)CC2)C1 58304748 LMCZVNGJRFAELG-SZPZYZBQSA-N 470.658 2.971 0 40 JFAB CC(=O)CCc1ccc(OC[C@@H](O)Cn2c(C[C@H]3CCS(=O)(=O)C3)nc3ccccc32)cc1 58614388 NIOUILQAVDCFQO-RTWAWAEBSA-N 470.591 2.975 0 40 JFAB CCOC(=O)c1sc(N(Cc2ccc(F)cc2)C(=O)CN2C(=O)c3cccnc3C2=O)nc1C 62620935 ZUEKFAWOOAXNFA-UHFFFAOYSA-N 482.493 2.992 0 40 JFAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccc(OCC(=O)N2CCOCC2)c(OC)c1 107969610 GIVHYEFTXVPALZ-OAQYLSRUSA-N 473.551 2.701 0 40 JFAB Cc1cccc(N(CCCC(=O)Nc2ccccc2C(=O)N2CCOCC2)S(C)(=O)=O)c1C 113960885 ZUPSIBSWEIIPOX-UHFFFAOYSA-N 473.595 2.961 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O 222462723 SJYOHVVPUFMTIJ-INIZCTEOSA-N 496.427 2.687 0 40 JFAB CC(C)(C)C(=O)Nc1nnc(S(=O)(=O)NCc2nc(-c3ccccc3Cl)no2)s1 222801331 ULCBXFVGIFTVMO-UHFFFAOYSA-N 456.937 2.705 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 222905440 ROJRULUKJKRSIQ-OAHLLOKOSA-N 469.966 2.799 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCCCN1CCc2ccccc2C1 223266305 OCCZAEUYGUZHSM-UHFFFAOYSA-N 485.650 2.977 0 40 JFAB CCOc1ccc(-c2noc(CN(C)C(=O)COc3ccc(N(C)S(C)(=O)=O)cc3)n2)cc1 223326268 BCICYVVEMUQTAL-UHFFFAOYSA-N 474.539 2.569 0 40 JFAB CCn1c(=O)oc2cc(S(=O)(=O)Nc3cc(OC)c(OC)cc3C(=O)OC)c(C)cc21 223358650 FBXDYIHDLLTVRA-UHFFFAOYSA-N 450.469 2.527 0 40 JFAB CCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(C)S(C)(=O)=O 223467426 RPSVFHLMMHJJNN-JOCHJYFZSA-N 463.575 2.703 0 40 JFAB COc1ccc(S(=O)(=O)N(C)CC(=O)N(C)Cc2nc(-c3cccc(Cl)c3)no2)cc1OC 224079676 CYSUSGSJCVNXLD-UHFFFAOYSA-N 494.957 2.686 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(SC)cc2)cc1 224169377 PANWKCITXAMLAK-UHFFFAOYSA-N 485.653 2.698 0 40 JFAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)NCc1cccc(CN2CCCC2)c1 224638641 JJWOSPWCLWBNGV-UHFFFAOYSA-N 459.612 2.790 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O 225225311 XIUQCEXKGUTVHH-MRXNPFEDSA-N 482.002 2.586 0 40 JFAB COCCCNC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 225536342 DUQRGHAWMOOHEE-QGZVFWFLSA-N 477.558 2.631 0 40 JFAB COc1cccc(-c2noc(CN(C)C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)n2)c1 225572763 FYAPRRDLKILVEB-UHFFFAOYSA-N 456.524 2.802 0 40 JFAB Cc1ccc(N(CC(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)S(C)(=O)=O)cc1C 408605752 JZTKIQVSOULGRI-IBGZPJMESA-N 459.568 2.617 0 40 JFAB CN(c1cccc(NC(=O)CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)c1)S(C)(=O)=O 409129314 GCJFLCCOLQHFPD-UHFFFAOYSA-N 480.395 2.794 0 40 JFAB C[C@H]1Cc2ccccc2N1C1CCN(C(=O)NCc2ccc([C@@]3(C)NC(=O)NC3=O)cc2)CC1 590872246 YLRPAFDNYZLIEJ-MRDQGFSESA-N 461.566 2.866 0 40 JFAB Cc1cc(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@@H](C(C)C)NC(=O)C2)on1 643559255 SLERDILEWBGLSB-SFHVURJKSA-N 476.961 2.822 0 40 JFAB O=C(Cn1cnc2c(cnn2-c2ccc(Br)cc2)c1=O)Nc1ccc2c(c1)OCO2 1775978610 VBGFURPVTKXSLH-UHFFFAOYSA-N 468.267 2.712 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(C(=O)OCC)cc3)c(=O)n2[C@H]1c1ccccc1 669612 XTLQMSRGFLFVKJ-BARSGRSVSA-N 491.569 2.996 0 40 JFAB CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CNC(=O)c2ccc(Br)cc2)c1C 2646379 XDPDTQDQKRIPKT-UHFFFAOYSA-N 465.300 2.727 0 40 JFAB O=C(OCCOc1cccc(Br)c1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F 3536447 QDKPEUXFAOOAEG-UHFFFAOYSA-N 488.331 2.845 0 40 JFAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1 8715402 RGYVYKBZSGXPPQ-UHFFFAOYSA-N 476.558 2.935 0 40 JFAB CN(C)S(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCCc1ccccc1)c1ccccc1 9191321 PFDONKNMSLOIRY-UHFFFAOYSA-N 480.590 2.911 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)cc1 9506854 FKAOTGQGHBAVAV-UHFFFAOYSA-N 464.487 2.589 0 40 JFAB COc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(N4CCOCC4)nn3)c2)c(OC)c1 9529580 ODRGGKKPHMFDBX-UHFFFAOYSA-N 456.524 2.798 0 40 JFAB C[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)c1ccc(-n2cncn2)cc1 9586833 VLYBPWWSZUSLDG-AEFFLSMTSA-N 457.531 2.685 0 40 JFAB COC(=O)c1c(NC(=O)COC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)sc(C)c1C 9633522 KSUCMYYJLVDLLP-UHFFFAOYSA-N 475.548 2.973 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)c1cccc(-c2nn[nH]n2)c1 9721387 QHMONESCEDFWAY-UHFFFAOYSA-N 456.528 2.692 0 40 JFAB O=C(c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)N1CCN(c2ccccc2O)CC1 9752443 IOYMITDIRSQCBR-UHFFFAOYSA-N 495.557 2.927 0 40 JFAB CCOc1ccc(NC(=O)CSc2nnc(C3CC3)n2C)cc1S(=O)(=O)N1CCCCC1 9792526 OTINYGGRCDKEKN-UHFFFAOYSA-N 479.628 2.997 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3sc4c(c3C(N)=O)CCCC4)CC2)cc1 11131816 VFTFPJIPUPOUEP-UHFFFAOYSA-N 477.608 2.774 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)O[C@H](C)C(=O)Nc1ccc(F)cc1Cl 11399326 YJNMCSMZERGUIK-CQSZACIVSA-N 484.933 2.992 0 40 JFAB CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)NCC2(N3CCCCC3)CCCCC2)c1 12551902 YHHCMRLURSQHSJ-UHFFFAOYSA-N 492.686 2.692 0 40 JFAB COc1cc(NC(=O)CN2C[C@@H](C(=O)N3CCCCC3)Oc3ccccc32)cc(OC)c1OC 12562530 NVMUSQLTPDQLQQ-QFIPXVFZSA-N 469.538 2.931 0 40 JFAB Cc1ccc(N2C(=O)N(CC(=O)Nc3cccc(S(=O)(=O)NC(C)(C)C)c3)C(=O)[C@@H]2C)cc1 12886548 CXPZMJXYJNZJES-INIZCTEOSA-N 472.567 2.868 0 40 JFAB C[C@H](OC(=O)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)C(=O)NCCC1=CCCCC1 13000763 AMKHZFIRRVNVAH-HKUYNNGSSA-N 473.595 2.786 0 40 JFAB Cc1nc2c(C)cccn2c(=O)c1Cc1nnc(SCC(=O)N2CCc3ccccc32)n1C 15859237 HDYKXNNKRNUYGW-UHFFFAOYSA-N 460.563 2.712 0 40 JFAB CCn1cc(C(=O)N2CCN(C(=O)COc3ccc(C)cc3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 16839008 STJDXPOBDHCBGP-UHFFFAOYSA-N 499.571 2.831 0 40 JFAB COCCn1nnnc1[C@H](c1cc2c(C)cc(C)cc2[nH]c1=O)N1CCN(c2ccccc2F)CC1 19569211 WMNAQNSDFUGAMG-DEOSSOPVSA-N 491.571 2.829 0 40 JFAB CCc1nn2c(=O)cc(COC(=O)[C@@H](C)SCC(=O)Nc3ccc(F)cc3)nc2s1 21605252 WQUKBNBPQNNOAD-LLVKDONJSA-N 450.517 2.656 0 40 JFAB COc1ccc(-c2noc(CN3CCN(Cn4nc5n(c4=S)CCCCC5)CC3)n2)cc1 22934860 KEUGADIFIXVPSC-UHFFFAOYSA-N 455.588 2.974 0 40 JFAB C[C@]1(CCc2ccccc2)NC(=O)N(CC(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)C1=O 23845458 GIEKDKKTRMKDTB-HSZRJFAPSA-N 489.498 2.692 0 40 JFAB CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)N1CCN(Cc2nc(N)c3ccccc3n2)CC1 25139112 YLZGQSZHMPLWOR-QFIPXVFZSA-N 481.000 2.964 0 40 JFAB Cc1oc2c(C)c3oc(=O)c(CCC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c(C)c3cc2c1C 26772198 UESRLRYKBLAEDM-GOSISDBHSA-N 471.510 2.723 0 40 JFAB biogenic C[C@H](NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1)c1ccc(S(C)(=O)=O)cc1 31712213 ZHOPBUAEAHJOKQ-KRWDZBQOSA-N 464.609 2.509 0 40 JFAB CN(CC(=O)NC(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc2c(c1)OCCO2 32947045 LWBVRUKKWZMFRQ-UHFFFAOYSA-N 452.532 2.984 0 40 JFAB O=C(NCC(F)(F)F)C1(c2ccccc2)CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 32979356 ICRIAUGTEQRTHJ-UHFFFAOYSA-N 484.496 2.859 0 40 JFAB Cc1ccc(-n2nc(C)c(NC(=O)CN3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)c2C)cc1 35392583 LBXCLFUFTCZTET-DEOSSOPVSA-N 489.576 2.720 0 40 JFAB Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H](C(=O)Nc3ccccn3)C2)cc1 40146971 FYWCMTIDZAVFJV-FPOVZHCZSA-N 472.611 2.960 0 40 JFAB Cc1ccc(NC(=O)COC(=O)c2n[nH]c(=O)c3ccccc23)cc1S(=O)(=O)N1CCCCCC1 46585985 NLRVTSLGBLZZJX-UHFFFAOYSA-N 498.561 2.592 0 40 JFAB COC(=O)C1=C(CN2CCN(c3ccc(C)cc3)CC2)NC(=O)N[C@H]1c1cccc(OC)c1 57414695 JBSRMRYJBNYGLX-QHCPKHFHSA-N 450.539 2.607 0 40 JFAB COc1cc(/C=C2/N=C(c3cccc(Cl)c3)OC2=O)ccc1OCC(=O)N1CCOCC1 96635013 IRCDYGOKQZYELP-WOJGMQOQSA-N 456.882 2.931 0 40 JFAB O=C(Cn1nc(N2CCN(Cc3ccccc3)CC2)ccc1=O)NCc1cccc(Cl)c1 96836871 VOHUPLWERULOSV-UHFFFAOYSA-N 451.958 2.535 0 40 JFAB CC[C@H](C)[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1)C(=O)O 100771525 FPGCWHRLVNLPSA-OYSTVDSJSA-N 467.607 2.924 0 40 JFAB O=C(N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2CCc1ccccc1)c1cccc(Cl)c1 101515747 YSDVDIMDJRCZSK-OAQYLSRUSA-N 492.841 2.572 0 40 JFAB Cc1cc(C)cc(N2C(=O)C[C@H](N3CCN([C@@H]4CC(=O)N(c5cc(C)cc(C)c5)C4=O)CC3)C2=O)c1 101601737 RXYBIHOCQLKACU-PSWAGMNNSA-N 488.588 2.502 0 40 JFAB CCn1c(SCC(=O)Nc2ccccc2OC)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1 107958624 AAKGKWPDAYWHQD-SFHVURJKSA-N 485.566 2.509 0 40 JFAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 223157877 OYCGXLWTFOXBPI-IBGZPJMESA-N 471.579 2.553 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 223445567 QPSRXBMZBXKLAQ-QFIPXVFZSA-N 493.601 2.934 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O 223574526 GYYRGPXYMBDJKT-GOSISDBHSA-N 473.595 2.517 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C 224696924 WFRNUBIRQPXIAN-LJQANCHMSA-N 492.617 2.690 0 40 JFAB COc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1 225581509 GPROHRZPAJSZLE-KRWDZBQOSA-N 479.574 2.542 0 40 JFAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 225709738 OXDKBWMJSZDCSY-FQEVSTJZSA-N 475.611 2.793 0 40 JFAB COc1ccc(-c2nnc(NC(=O)CN(c3ccc(OC)cc3OC)S(C)(=O)=O)s2)cc1 225881551 VMVXJXUTAKKJAE-UHFFFAOYSA-N 478.552 2.636 0 40 JFAB CC(C)Cc1cc(C(=O)N2CCC3(C/C=C/COc4ccccc4C(=O)NCCNC3=O)CC2)on1 257201753 AIXDBCINNIZSCQ-AATRIKPKSA-N 494.592 2.980 0 40 JFAB CC(=O)N[C@@]12CN(C(C)=O)CC[C@@H]1[C@@H](c1ccccc1)N(CC(=O)Nc1cccc(F)c1C)C2 257341476 ZKMYWPJBLIYJDZ-LPPUWEFUSA-N 466.557 2.873 0 40 JFAB O=C1CN(C(=O)CN2CCC[C@@]3(CC2)CN(c2ccc(F)cc2)C(=O)O3)c2ccccc2N1 257342340 ZOESZFOXXPRFPS-XMMPIXPASA-N 452.486 2.992 0 40 JFAB CC1=C(/C=C\C(C)=C/C=C/C(C)=C\C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)CCC1 299888524 MTGFYEHKPMOVNE-VBXUURFKSA-N 476.566 2.953 0 40 JFAB Cc1cc(Br)c(Cl)cc1NC(=O)COC(=O)CN1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408652761 CVLXJZUJLWEPLD-LSLOVBDISA-N 483.746 2.924 0 40 JFAB CCOC(=O)C1CCN(C(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)cc2)CC1 409025541 WVWPEHXPDVYHCU-UHFFFAOYSA-N 460.552 2.692 0 40 JFAB NC(=O)C1CCN(C(=O)c2cc3cc(Br)cc(Br)c3oc2=O)CC1 644498 BOGJRDRVZLKKHF-UHFFFAOYSA-N 458.106 2.656 0 40 JFAB COc1cccc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2)c1 798840 LLCGXABEBCGWJH-UHFFFAOYSA-N 499.980 2.875 0 40 JFAB CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1ccco1)Cc1cc2cc(OC)ccc2[nH]c1=O 1374474 SFJPZEIVOSICQS-OAQYLSRUSA-N 480.525 2.833 0 40 JFAB CC(=O)[C@@H]1C[C@H](CC(=O)N[C@H](O)C(Br)(Br)Br)C1(C)C 3102263 ACVOQMCJYKGONO-KHQFGBGNSA-N 463.992 2.901 0 40 JFAB C[C@H](C(=O)Nc1ccc(N(C)C)cc1)N(Cc1cccnc1)C(=O)CN1C(=O)C(=O)c2ccccc21 3771068 SOMMYHHIYZQEMZ-GOSISDBHSA-N 485.544 2.733 0 40 JFAB CCOc1ccccc1C(=O)N[C@@]1(C(F)(F)F)NC(=O)N(CCc2ccc(OC)c(OC)c2)C1=O 8590779 BOWCZKSHWOSLTL-JOCHJYFZSA-N 495.454 2.885 0 40 JFAB CN(C)S(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)N[C@@H]2CCN(Cc3ccccc3)C2)c1 8710964 BDXUQXFYQHLMEB-OAQYLSRUSA-N 470.639 2.932 0 40 JFAB Cc1csc(CC(=O)N2CCN(C(=O)Cn3c(-c4cscn4)nc4ccccc43)CC2)n1 8745041 HVELOKYZPUAZIS-UHFFFAOYSA-N 466.592 2.838 0 40 JFAB Cn1c(CC(=O)Nc2cccc(C(F)(F)F)c2)nnc1SCC(=O)Nc1nncs1 9303383 DIAMUCSMHXRBAQ-UHFFFAOYSA-N 457.463 2.597 0 40 JFAB COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2CCO[C@@H]3c2cccc(OC)c2O)cc1 9429851 HGLDONIMRNYMAW-HSZRJFAPSA-N 463.490 2.548 0 40 JFAB C[C@@H]1CCCC[C@@H]1NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl 9438518 IJRNGRCMTOTLFP-DYVFJYSZSA-N 493.409 2.866 0 40 JFAB Cc1ccc(NC(=O)COC(=O)c2oc3ccccc3c2C)cc1S(=O)(=O)N1CCOCC1 9458095 DQHZQCWZDLAXFG-UHFFFAOYSA-N 472.519 2.866 0 40 JFAB CCN(CC(=O)NCc1ccc(F)cc1)CC(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 9508463 GFPUDGKOOJXVKD-UHFFFAOYSA-N 490.601 2.577 0 40 JFAB O=C(c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1)N1CCN(c2ccccc2)CC1 9634471 WTQLCJQZNSECQT-UHFFFAOYSA-N 477.546 2.619 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1 9721674 NMRPHKHTINJADC-UHFFFAOYSA-N 483.587 2.811 0 40 JFAB O=C(NCc1ccccc1Cn1cccn1)C1CCN(S(=O)(=O)c2ccccc2F)CC1 10234791 UVRZLPIPTGNRSZ-UHFFFAOYSA-N 456.543 2.788 0 40 JFAB O=C(c1ccccc1Br)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 12409692 BTIKIUJIAUWGPK-UHFFFAOYSA-N 467.370 2.601 0 40 JFAB C[C@@H]1C[C@H]1c1ccc(CN(C)C(=O)c2cc(=O)[nH]c3ccc(S(=O)(=O)N4CCOCC4)cc23)o1 12762423 WPZYPDAHANTNHK-CRAIPNDOSA-N 485.562 2.538 0 40 JFAB O=C(c1ccc(-n2cnc3ccccc3c2=O)cc1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 12892340 PSFUNISCSTVHSX-UHFFFAOYSA-N 492.532 2.672 0 40 JFAB COc1ccccc1NC(=O)N1CCC(NC(=O)[C@@H](Cc2ccc(OC)c(OC)c2)NC(C)=O)CC1 13085433 VFIURRXVZPVJLG-OAQYLSRUSA-N 498.580 2.572 0 40 JFAB Cc1csc(NC(=O)[C@H](NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)C(C)C)n1 13551589 ADUVTIDDNAKFRH-MAUKXSAKSA-N 482.603 2.771 0 40 JFAB CC(=O)c1cc(NC(=O)CSC(=S)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc2c1OCO2 13572869 LDAMYPAOQXIIIH-LSDHHAIUSA-N 485.587 2.856 0 40 JFAB COc1ccccc1-c1nnc(SCc2cccc(S(=O)(=O)N3CCOCC3)c2)n1C 14197919 PYLGCQVBKOACDB-UHFFFAOYSA-N 460.581 2.804 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H](C)NC(=O)Cc3cccc4ccccc34)CC2)cc1 14228056 ZBDLHIQGQFQKAY-HXUWFJFHSA-N 479.602 2.729 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(C(=O)C[C@@H]3c4ccccc4C=CN3C(C)=O)CC2)cc1OC 14246693 OBTPWMHEZDQKNA-JOCHJYFZSA-N 499.589 2.501 0 40 JFAB CCN1CCN(c2ccc(NC(=O)CSc3nnc(-c4ccc(F)cc4)n3N)cc2)CC1 14902585 CROOVBHZGRWYQX-UHFFFAOYSA-N 455.563 2.671 0 40 JFAB Cn1c(=O)c2c(SC[C@@H](O)COc3ccc(Cl)cc3)nc(C(C)(C)C)nc2n(C)c1=O 15241599 WKISKWMTZMFRHN-ZDUSSCGKSA-N 464.975 2.510 0 40 JFAB CS(=O)(=O)c1ccc(Cl)c(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c1 15911472 SJVPCFQALIYPAN-UHFFFAOYSA-N 463.002 2.844 0 40 JFAB NS(=O)(=O)c1cc(C(=O)O[C@H]2CCCCN(C(=O)c3ccc(F)cc3)C2=O)ccc1Cl 16208408 FCSWPXVPFNCQEU-INIZCTEOSA-N 468.890 2.505 0 40 JFAB COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 16291282 SVUSRJZVPGUVRH-UHFFFAOYSA-N 485.528 2.992 0 40 JFAB COc1ccc(C(=O)[C@H]2[C@H]3C(=O)NC(=O)[C@H]3[C@@H]3C=Cc4ccccc4N32)cc1Br 17782785 RDDHTEULAZCMBX-DSLXNQLJSA-N 453.292 2.813 0 40 JFAB CCOc1ccc(NC(=O)C(=O)NCCN2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1 19831524 CPVVNTPWGCICLC-UHFFFAOYSA-N 493.391 2.905 0 40 JFAB Nc1nc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)nc(Nc2cccc(Cl)c2)n1 19944558 XUQFDGBJZXJJPS-UHFFFAOYSA-N 453.934 2.897 0 40 JFAB CCOC(=O)c1c(NC(=O)CN2CCN(C)CC2)sc2c1CCN(Cc1ccccc1)C2 22563386 DGUNIMHUEMRFSJ-UHFFFAOYSA-N 456.612 2.669 0 40 JFAB O=C(CCc1ccccc1O)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 25040812 AQDWUDDPJPHQJP-UHFFFAOYSA-N 459.387 2.682 0 40 JFAB O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 25151222 LYCZGKLKNOLACA-HXUWFJFHSA-N 455.580 2.891 0 40 JFAB COc1cc([C@H]2CC(=O)N=C3NC=NN32)ccc1OCC(=O)Nc1ccc(Br)cc1F 38198247 LCHIYMRWDYFUMD-OAHLLOKOSA-N 490.289 2.790 0 40 JFAB CCN1C(=O)/C(=C/c2cn(CC(=O)NCCCOC)c3ccc(Br)cc23)NC1=S 39556414 FEUBLFVNMMSYDI-SXGWCWSVSA-N 479.400 2.634 0 40 JFAB CN(C)C(=O)[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)c1ccccc1 40155263 NOMPZGCEGVHARI-QHCPKHFHSA-N 469.607 2.522 0 40 JFAB Cc1cccc(Cn2c(CN3CCN(c4cccc(Cl)c4)CC3)nc3c2c(=O)n(C)c(=O)n3C)c1 57111323 ISOOPSRPIZQKJS-UHFFFAOYSA-N 493.011 2.766 0 40 JFAB O=C(O)CCCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@@H](c2ccccc2)c2sc(=O)[nH]c2S[C@@H]31 100902084 RWVOQWRAWNRIMW-RYCULTNHSA-N 470.572 2.775 0 40 JFAB COc1cccc(C(=O)COC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c1 101021794 XIFSVJBSGJOGLU-SNDTZCJISA-N 459.498 2.840 0 40 JFAB COc1cccc(CN(C(=O)CN(c2cccc(F)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)c1 223042084 OEYMRZAMVVKXNW-KRWDZBQOSA-N 493.601 2.932 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 223562863 LDJKWLUJHNHDKD-FQEVSTJZSA-N 459.612 2.931 0 40 JFAB C[C@H](NC(=O)CN(c1ccc(C(F)(F)F)cc1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 223878544 KKDUEISTXFOSTF-ZDUSSCGKSA-N 478.514 2.752 0 40 JFAB CS(=O)(=O)N(CC(=O)Nc1ccc(I)cc1)Cc1ccccc1F 225165673 FIQORPBWTHREAK-UHFFFAOYSA-N 462.284 2.831 0 40 JFAB Cc1n[nH]c(SCCNC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)n1 226003169 XYZGGCRMZPEDQX-UHFFFAOYSA-N 494.042 2.908 0 40 JFAB O=C1NC[C@@H]2CCC[C@@H](CCOc3ccccc3C(=O)N3CCN(C4CCCCC4)C[C@@H]13)O2 253403234 PPPJVVILBAKABU-FUDKSRODSA-N 455.599 2.982 0 40 JFAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2ccc(I)cc2)cc1C 408550501 CWVQLIZUXCFBDS-GFCCVEGCSA-N 474.320 2.914 0 40 JFAB Cc1ccccc1CC(=O)N1CCO[C@](COc2ccc(F)cc2)(CC(=O)N2CCOCC2)C1 585283790 HQWRRRMVRQUYHC-AREMUKBSSA-N 470.541 2.602 0 40 JFAB COc1cccc(N2CCC(O)(CN3CC[C@H](O)[C@@](O)(COc4cc(C)ccc4Cl)C3)CC2)c1 585284919 AVFMNLXEOXSFRX-AHWVRZQESA-N 491.028 2.865 0 40 JFAB Cc1cnc(Nc2cccc(C3CCN(C(=O)[C@H]4[C@H]5C=C[C@@]6(CN(C)C(=O)[C@H]46)O5)CC3)n2)s1 2037834987 OIAFYNOPOVWJAN-QHYAIYAISA-N 465.579 2.708 0 40 JFAB O=C(NC1CCCC1)[C@@H](c1ccncc1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc(-c2cccs2)n1 887304 QRRPRPSNRLUMAC-SIKLNZKXSA-N 495.609 2.604 0 40 JFAB COc1ccc(CCN(Cc2ccccn2)S(=O)(=O)c2ccc(-n3cnnn3)c(C)c2)cc1OC 934244 CKBZJDJXKUJSRX-UHFFFAOYSA-N 494.577 2.817 0 40 JFAB COc1ccc(CCN2C(=O)[C@](NC(=O)c3cccc(OC)c3)(C(F)(F)F)N=C2O)cc1 2424302 NQPAPVKONHZHAQ-HXUWFJFHSA-N 451.401 2.691 0 40 JFAB Cc1cc(NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)n(-c2ccccc2)n1 3231175 IZWHYEMNPSFPAC-UHFFFAOYSA-N 454.552 2.773 0 40 JFAB CC(C)CCNC(=O)[C@@H](c1ccco1)N(Cc1ccccc1)C(=O)c1snc(C(N)=O)c1N 6551190 HBFQSGORPBXZLC-LJQANCHMSA-N 469.567 2.963 0 40 JFAB Cc1nc(S[C@H](C)C(=O)Nc2ccc(N(C)C)cc2)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1 8720660 CCPDSNFYXSELFF-CQSZACIVSA-N 470.599 2.640 0 40 JFAB CCOC(=O)c1sc(NC(=O)c2nc(S(=O)(=O)CC)ncc2Cl)c(C(=O)OCC)c1C 8868074 JMYRXOCUUDAIJR-UHFFFAOYSA-N 489.959 2.899 0 40 JFAB COCCN1C(=S)N[C@H](c2ccccc2)C2=C1N[C@H](c1ccccc1)N(CCOC)C2=O 8877881 KPZIEAWOJCJDDJ-RTWAWAEBSA-N 452.580 2.553 0 40 JFAB COCCn1c(SCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2OC)nc2ccccc21 9119333 NURXDTQWPNPGDI-UHFFFAOYSA-N 478.596 2.672 0 40 JFAB CCOC(=O)c1cnc(SCC(=O)OCC(=O)Nc2cc(Cl)cc(Cl)c2)nc1N 9131006 CSLXYSOOISZZJE-UHFFFAOYSA-N 459.311 2.816 0 40 JFAB O=C(c1ccco1)N1CCN(c2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccccc23)CC1 9152470 KPLOURAYNUBGLH-UHFFFAOYSA-N 488.529 2.666 0 40 JFAB COc1ccc(-c2nc(SCC(=O)Nc3ccc(F)cc3F)c3c(=O)n(C)c(=O)n(C)c3n2)cc1 9382391 TYJUFTWMCLAUQF-UHFFFAOYSA-N 499.499 2.712 0 40 JFAB CCCn1c(CSc2nnnn2C2CCCC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9714770 UHAVGDCOJHMMRS-UHFFFAOYSA-N 491.643 2.861 0 40 JFAB O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(Cl)c(S(=O)(=O)NC[C@@H]2CCCO2)c1 9876314 NZAURKQTKCGPBT-IBGZPJMESA-N 479.986 2.886 0 40 JFAB COc1ccc(NC(=O)[C@H](OC(=O)c2cccc(C)c2)[C@H](OC(=O)c2cccc(C)c2)C(=O)O)nn1 9973912 WGMRPRYKNBPGLZ-RTWAWAEBSA-N 493.472 2.576 0 40 JFAB CCc1cccc(C)c1NC(=O)Cn1c(=O)c2c(C(=O)N3CCCCC3)cc(C)nc2n(C)c1=O 12413524 UZOMBQUNWOVWIT-UHFFFAOYSA-N 477.565 2.539 0 40 JFAB COCCN(C(=O)CSc1nc(-c2ccccc2)c2c(C)cc(C)nn12)[C@@H]1CCS(=O)(=O)C1 12531767 TVCVIIRFQIIQKV-LJQANCHMSA-N 488.635 2.767 0 40 JFAB CCOc1ccc(CCC2CCN(CCCn3c(=O)c4c(ncn4C)n(C)c3=O)CC2)cc1 12602717 MSCFCGUZWBWPIM-UHFFFAOYSA-N 453.587 2.567 0 40 JFAB Cc1ccc(Cn2ccs/c2=N\C(=O)COC(=O)[C@@H]2CC(=O)N(Cc3ccco3)C2)cc1 13038074 HGTXZROLOUMYAA-ANEHGGCBSA-N 453.520 2.519 0 40 JFAB CN(CC(=O)Nc1ccc(Cl)cc1)CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 13038330 VJEGZDWQSMCHQD-UHFFFAOYSA-N 464.975 2.634 0 40 JFAB C[C@H](OC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)C(=O)Nc1ccc(F)cc1 13063040 VQLVIADLSYDJLY-HNNXBMFYSA-N 492.525 2.568 0 40 JFAB O=C(Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O)NN1C(=O)NC2(CCCCC2)C1=O 13163626 ZFXXZWMRJMEBPL-UHFFFAOYSA-N 469.498 2.550 0 40 JFAB CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)c4c(OC)cccc4OC)CC3)cc21 13178882 GUVPHNGSCYFYQH-UHFFFAOYSA-N 483.496 2.838 0 40 JFAB CN(c1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1)S(C)(=O)=O 13688512 HDRGVFJSENUTRS-UHFFFAOYSA-N 486.015 2.775 0 40 JFAB COc1ccc(OCC(=O)N2CCN(c3nc4sc5c(c4c(=O)n3C)CCCC5)CC2)cc1 13691692 RJLKZUYCBIHSBZ-UHFFFAOYSA-N 468.579 2.610 0 40 JFAB O=C(NCCc1c[nH]c2ccccc12)[C@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C[C@]23C=C[C@H]1O3 15894152 TYISQZWULVEIOK-HUBRGWSESA-N 457.486 2.542 0 40 JFAB biogenic CCOC(=O)c1s/c(=N\C(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc2)n(C)c1C 16837238 AYJUCTJMDCQRAM-DONQTUDOSA-N 479.624 2.979 0 40 JFAB O=C(CCn1[nH]c(=O)c2ccccc2c1=O)Nc1nc(-c2ccc3c(c2)OCCO3)cs1 18119507 VMEKNLQHCSUJER-UHFFFAOYSA-N 450.476 2.613 0 40 JFAB CCC[C@@]1(C(=O)OC)N[C@@H](c2ccc(OC)c(OC)c2)[C@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]21 19501974 FRBXZKHVONDOQG-OYSWMMLKSA-N 496.516 2.595 0 40 JFAB CCOc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)NC[C@@H]3CCCO3)cc2c1 19824538 ZVQIPXZJPPZWPL-QFIPXVFZSA-N 488.654 2.505 0 40 JFAB Cc1cc(N2CCN([C@H](C)C(=O)NCC(=O)Nc3ccc(F)c(F)c3F)CC2)nc(C(C)C)n1 27545431 PRLCPWJIAQXXEH-OAHLLOKOSA-N 478.519 2.591 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)OCc3ccc(OC)c(F)c3)CC2=O)cc1 32672159 XWAINXDDQRYKNX-QGZVFWFLSA-N 478.542 2.961 0 40 JFAB COc1ccc(OCc2noc(CN3CCN(S(=O)(=O)c4ccc(Cl)s4)CC3)n2)cc1 32868774 XLORSJYPUMBYBB-UHFFFAOYSA-N 484.987 2.879 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 33146633 IQFREHYKFPJKTE-SFHVURJKSA-N 477.608 2.511 0 40 JFAB Cn1cc(-c2nc(-c3ccc4c(c3)OCO4)no2)c(=O)c2cc(F)c(N3CCOCC3)cc21 33255965 ODIJGGGZVRJJMD-UHFFFAOYSA-N 450.426 2.960 0 40 JFAB O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ncc(C(F)(F)F)cc1Cl 33696370 PVVQPUIXEVAZRW-UHFFFAOYSA-N 479.864 2.792 0 40 JFAB O=C(CSc1ncc(S(=O)(=O)c2ccc(Br)cc2)c(O)n1)NC1CCCC1 71765051 PXZNATQBYXFAGS-UHFFFAOYSA-N 472.386 2.928 0 40 JFAB COc1ccc(/C=C2/SC(=O)N(CCNC(=O)[C@H]3CC(=O)Nc4ccccc43)C2=O)cc1 96936011 RSFUHYTXMUUKEU-DAQNXSASSA-N 451.504 2.974 0 40 JFAB COc1cc(C2=NO[C@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)c2cccs2)ccc1OCC(N)=O 102898599 YUWBOPDALJCCEO-RDPSFJRHSA-N 477.498 2.702 0 40 JFAB CC[C@@H](C)NC(=O)CCNC(=O)c1cc(O)nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc12 108541387 VBNYSVDTFNLBPW-CQSZACIVSA-N 488.541 2.915 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 222817493 VDTVYZDVMSUPKI-LJQANCHMSA-N 475.611 2.713 0 40 JFAB COc1ccc(S(=O)(=O)N(C)Cc2nc(-c3ccccc3C)no2)cc1N1C(=O)CCC1=O 225117379 FUMAUUVLSMKHCH-UHFFFAOYSA-N 470.507 2.528 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 225388444 KKJKXXTUZVNALS-QGZVFWFLSA-N 466.003 2.886 0 40 JFAB CC(C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 225695896 LNYUSLLMSYKNAL-LJQANCHMSA-N 485.606 2.596 0 40 JFAB O=C(CC[C@@H]1N=C(O)N(CCc2c[nH]c3ccccc23)C1=O)NC[C@@H]1CCCN2CCCC[C@@H]12 253535685 AZLAMAJGRJSGCD-VJBMBRPKSA-N 465.598 2.996 0 40 JFAB COCCCNC(=O)c1ccccc1NC(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 408616331 GGZFFYLQTOOHTH-UHFFFAOYSA-N 453.948 2.511 0 40 JFAB CCOC(=O)C1CCN(C(=O)CN(Cc2ccc(Cl)c(Cl)c2)S(C)(=O)=O)CC1 408622633 PXJBKSORYGLRMP-UHFFFAOYSA-N 451.372 2.557 0 40 JFAB Cc1cc(Br)ccc1NC(=O)COC(=O)CCN1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408660390 LDCRGKNMSXQEOO-BIPCEHGGSA-N 463.328 2.660 0 40 JFAB COc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(F)ccc3OC)C2)cc1OC 408713734 QYWIEVODCIBUBA-AWEZNQCLSA-N 452.504 2.891 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)c(=O)n2C1 408734837 KKSLLJVMFVTLPG-NVMNQCDNSA-N 472.906 2.821 0 40 JFAB C[C@H]1CCCCN1C(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1 798852 NGSUUHWXZYUUOK-AWEZNQCLSA-N 476.002 2.629 0 40 JFAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1nnnn1C1CCCCC1)C[C@H]1CCCO1)OCO3 1375718 JDXBOXYWSBEGHK-LJQANCHMSA-N 466.542 2.930 0 40 JFAB O=C(N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccccc1)c1ccc(Cl)cc1Cl 1839966 LHCWIEYZQSRJAB-IBGZPJMESA-N 499.232 2.972 0 40 JFAB CC(C)COC(=O)c1c(N)n(CCc2ccc(S(N)(=O)=O)cc2)c2nc3ccccc3nc12 2256259 TXTUJFPPDPBYIQ-UHFFFAOYSA-N 467.551 2.870 0 40 JFAB CCOC(=O)CSC1=Nc2ccccc2C2=N[C@H](CC(=O)NCc3ccc(OC)cc3)C(=O)N12 2968406 SACVSQVNSVQEAE-LJQANCHMSA-N 480.546 2.657 0 40 JFAB CN(c1ccc(OCC(=O)NC2CCC(O)CC2)cc1)S(=O)(=O)c1ccc(Cl)cc1 3256507 GTVIWHFYZOVQJE-UHFFFAOYSA-N 452.960 2.964 0 40 JFAB CSCC[C@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)Nc1c(C)cccc1C 3293877 KNIVXYPHUDGPQC-SFHVURJKSA-N 450.582 2.885 0 40 JFAB CCOC(=O)N1CCN(C(=O)[C@H]2c3ccccc3C(=O)N(C)[C@H]2c2ccc(OC)cc2)CC1 3657851 LLJNCOMAIKXAAB-VXKWHMMOSA-N 451.523 2.906 0 40 JFAB COc1cc(/C=C\c2ccc(OC)c(OP(=O)(O)O)c2OP(=O)(O)O)cc(OC)c1OC 3994214 GSOXMQLWUDQTNT-WAYWQWQTSA-N 492.310 2.834 0 40 JFAB investigational COCCN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=Cc3cc(Br)ccc3N1[C@@H]2C(=O)C(C)(C)C 8991689 PUVVJEGYMVFOQC-BDXSIMOUSA-N 461.356 2.896 0 40 JFAB CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(CCc3ccc(F)cc3)C2)cc1 9190949 DOEGJICLUBREAD-KRWDZBQOSA-N 461.559 2.932 0 40 JFAB COc1ccc(-c2cc(-c3nnc(SCC(=O)Nc4ccc(OC)c(OC)c4)n3N)[nH]n2)cc1 9449554 ATIXAJCALSOJMW-UHFFFAOYSA-N 481.538 2.806 0 40 JFAB CC(=O)Nc1nc(SCC(=O)N2CCc3ccccc32)[nH]c(=O)c1NC(=O)c1ccccc1 9518253 BRUSWCPRZRZYBX-UHFFFAOYSA-N 463.519 2.662 0 40 JFAB CCc1ccccc1-n1c(-c2ccccc2)cn2c3c(=O)n(CC(=O)OC)c(=O)n(C)c3nc12 9713280 OUILBWJQNXXABD-UHFFFAOYSA-N 457.490 2.541 0 40 JFAB CCOc1ccc(C(=O)N2CCN(c3ncnc4c3nnn4-c3ccccc3)CC2)cc1OCC 9824044 WQRLQAXVCOPEEM-UHFFFAOYSA-N 473.537 2.970 0 40 JFAB CCOC(=O)c1sc(NC(=O)COC(=O)[C@H](CC(C)C)NC(=O)c2ccccc2)nc1C 9833603 ZXIQXVNCAACNOM-INIZCTEOSA-N 461.540 2.955 0 40 JFAB CCn1c(SCC(=O)N[C@@H](C)c2ccco2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9836816 CKEWBGDCYIUBNI-HNNXBMFYSA-N 478.596 2.640 0 40 JFAB COc1ccc(S(=O)(=O)NCCCc2cccc(OC(C)C)c2)cc1C(=O)N1CCOCC1 10543275 WGZJKMNLLJYZRX-UHFFFAOYSA-N 476.595 2.866 0 40 JFAB CCCCn1c(CCC(=O)NCCCOC(C)C)nc2cc(S(=O)(=O)N(C)C)ccc21 12520683 REXJHTUCJJOGJO-UHFFFAOYSA-N 452.621 2.951 0 40 JFAB COC(=O)c1cnc(NC(=O)c2cc(CN3C(=O)c4ccccc4C3=O)ccc2OC)s1 12890308 DQXMBMFDIARKGK-UHFFFAOYSA-N 451.460 2.987 0 40 JFAB CC[C@]1(c2ccc(OC)cc2)NC(=O)N(CC(=O)N(C)CC(=O)Nc2ccccc2Cl)C1=O 12978096 ZQDZGPSGXYSFRO-HSZRJFAPSA-N 472.929 2.603 0 40 JFAB CN(C)[C@H](CNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)c1ccccc1 13128431 VHCVEANVMVBMGN-JOCHJYFZSA-N 487.622 2.668 0 40 JFAB O=C(CN(Cc1cccs1)C(=O)CCC(=O)Nc1ccccn1)NCc1ccc2c(c1)OCO2 13501558 IQVCXTGSYPMYTB-UHFFFAOYSA-N 480.546 2.936 0 40 JFAB CCOC(=O)CN(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCCC1)c1ccccc1C 13507854 QFQNNJQMSTZGAT-DEOSSOPVSA-N 483.565 2.900 0 40 JFAB CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)Nc1ccccn1 13624442 PYTLDVIWXTXNNN-FIKGOQFSSA-N 476.574 2.791 0 40 JFAB CCn1cc(C(=O)N[C@@H](C)C(=O)N[C@H](C)CCc2ccco2)c(=O)c2cc3c(cc21)OCO3 13630030 OEBBUJKAYJWYRE-CABCVRRESA-N 453.495 2.599 0 40 JFAB CC[C@H](C(=O)Nc1cc(OC)c(OC)cc1C(=O)OC)N(c1ccc(F)cc1)S(C)(=O)=O 13715869 VQLRDBAAQHXKPJ-QGZVFWFLSA-N 468.503 2.813 0 40 JFAB O=C(CN1C(=O)C(=O)N(Cc2ccccc2)C1=O)N1CCC[C@H](c2nc3ccccc3s2)C1 14124719 BIFGFZPOERAHNS-KRWDZBQOSA-N 462.531 2.993 0 40 JFAB CCn1nnc2cc(C(=O)N3CCN(CC(=O)Nc4ccccc4C(F)(F)F)CC3)ccc21 14237210 CWJBPUDNVIKAMF-UHFFFAOYSA-N 460.460 2.867 0 40 JFAB CC(=O)N1CCN(C(=O)C[C@@H]2CCNC[C@@H]2Cc2cc(CSc3ccccc3)on2)CC1 15673466 NQBIVWDUPJZXQT-PMACEKPBSA-N 456.612 2.816 0 40 JFAB biogenic,in-vitro CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCOCC1)c1cc(Cl)cc(Cl)c1 19856343 NIBNBCWXIRHMAE-UHFFFAOYSA-N 486.377 2.871 0 40 JFAB C[C@@H]1CCC[C@@H](C)N1C(=O)CSc1nnc(CN(c2ccc(F)cc2)S(C)(=O)=O)n1C 20416496 AUQOHYDIEQUBFX-HUUCEWRRSA-N 469.608 2.802 0 40 JFAB COc1ccc(Cl)cc1N(CC(=O)NCc1ccc(-n2ccnc2C)cc1)S(C)(=O)=O 20495688 VBURVUWEOPQCDW-UHFFFAOYSA-N 462.959 2.925 0 40 JFAB COCCCN1C(=O)c2ccc(C(=O)N[C@@H](c3ccc(F)cc3)c3nccn3C)cc2C1=O 27417467 CUTRWSBYEBMJQF-FQEVSTJZSA-N 450.470 2.711 0 40 JFAB Cc1ccc(S(=O)(=O)N[C@@H](C(=O)NC[C@@H](c2ccc(F)cc2)N2CCOCC2)C(C)C)cc1 32970872 SVZYQNOCEDITTD-XZOQPEGZSA-N 477.602 2.627 0 40 JFAB CCOc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(C)N=3)ccc1O 33728827 DAVTYPXBSDIHGU-FNGUVFISSA-N 450.516 2.513 0 40 JFAB COc1ccc2c(c1)c([C@H](C(=O)O)N1CCN(c3ccc(C(C)=O)cc3)CC1)cn2CC(=O)O 36353940 SWOGKDHNLAPMBK-XMMPIXPASA-N 465.506 2.885 0 40 JFAB CC1CCN(C(=O)[C@@H](NCC(=O)Nc2ccccc2SCC(N)=O)c2ccccc2)CC1 48326744 CBOOTJWXKBTFLG-QHCPKHFHSA-N 454.596 2.792 0 40 JFAB CCn1ccc(/C=c2/sc3n(c2=O)[C@H]2c4ccccc4O[C@](C)(N=3)[C@H]2C(=O)Nc2ccccc2C)n1 102655482 QWCQXKFCBOZEKJ-AXTBQDOYSA-N 499.596 2.850 0 40 JFAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 222529624 SSPDLVQFYLMUSC-AOHZBQACSA-N 491.563 2.853 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 223826845 LSHVOQJIBVFXNO-OAHLLOKOSA-N 469.966 2.653 0 40 JFAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 225084952 DWPOZYMPQSYYRA-MOPGFXCFSA-N 485.606 2.862 0 40 JFAB C[C@H](c1ccccc1)N(C[C@@H]1C[C@H](O)[C@@H](n2cnc3c(N)ncnc32)[C@@H]1O)C(=O)OC(C)(C)C 257211185 BXUJFNTUIUISJA-SQRAORDBSA-N 468.558 2.690 0 40 JFAB CC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)cc1 408665897 QTOHBRXDFPGISL-ZRGHVXQMSA-N 458.470 2.996 0 40 JFAB CCS(=O)(=O)N(CC(=O)Nc1ccc(Cl)c(C(=O)OC)c1)c1ccc2c(c1)OCCO2 408706343 FBAPCPQCQGLIRP-UHFFFAOYSA-N 468.915 2.693 0 40 JFAB O=C(c1ccc2nn[nH]c2c1)N1CCCCC2(CO)CCN(CC2)C(=O)c2ccccc2OCC1 643574957 FKTJJMRACFLBMB-UHFFFAOYSA-N 477.565 2.878 0 40 JFAB CCc1ccc(C(=O)N2CC3(C2)[C@H](C(=O)N2CCOCC2)c2ccccc2C(=O)N3C(C)C)cc1 1549167070 LKMJYLHCPIXEQH-DEOSSOPVSA-N 475.589 2.950 0 40 JFAB CC(C)CCn1c(=O)c2ccccc2n2c(COC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)nnc12 2656154 LFEJZQRQFJKLFN-UHFFFAOYSA-N 497.577 2.698 0 40 JFAB CCc1cc(Br)ccc1N1C(=O)[C@@H]2N=NN(CC(=O)Nc3ccccc3)[C@H]2C1=O 2785980 CJRKLBPYPUTTDF-QZTJIDSGSA-N 456.300 2.943 0 40 JFAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)c1snc(C(N)=O)c1N 6632148 XRWBGGMAZFPZKY-CYBMUJFWSA-N 451.980 2.813 0 40 JFAB Cc1cc(C)n(CCCNC(=O)c2cccc(S(=O)(=O)Nc3ccc4c(c3)OCO4)c2)n1 8710363 VBIKFIROMVAUQH-UHFFFAOYSA-N 456.524 2.850 0 40 JFAB Cn1c(=O)oc2ccc(S(=O)(=O)N3CCN(c4nc(-c5ccccc5)cs4)CC3)cc21 8783077 ZFCHILYSCNWJPJ-UHFFFAOYSA-N 456.549 2.766 0 40 JFAB COCCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC1CCCC1)c1ccc(OC)cc1OC 8828620 TTWKPCKZKQNONU-RUZDIDTESA-N 495.580 2.724 0 40 JFAB COc1ccc(CCNC(=O)[C@@H]2[C@@H]3C(=O)N(CCc4c[nH]c5ccccc45)C[C@]34C=C[C@H]2O4)cc1 8879966 SULYAKFLJLBQCZ-KALPRAJFSA-N 471.557 2.860 0 40 JFAB biogenic Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4ccc(C(N)=O)cc4)cc3C2=O)c1 9244464 MSLJNSFSQZQXGU-UHFFFAOYSA-N 471.469 2.998 0 40 JFAB COC(=O)c1ccc(N2CCN(C(C)=O)CC2)c(NC(=O)c2ccc(Br)o2)c1 9450457 BIRGJZNLVBYFMR-UHFFFAOYSA-N 450.289 2.750 0 40 JFAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)ccc1OCC(N)=O 10059758 TVNRERUIVHSXLZ-RQZCQDPDSA-N 475.910 2.888 0 40 JFAB COC(=O)c1cccc(NC(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)c1 10296142 HWDGNPNZJSMHLV-UHFFFAOYSA-N 455.330 2.949 0 40 JFAB CCn1c(SCC(=O)N(Cc2ccco2)[C@H]2CCS(=O)(=O)C2)nnc1-c1ccc(OC)cc1 10403937 XNWYEPGFPGWUNH-KRWDZBQOSA-N 490.607 2.875 0 40 JFAB Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2 10577717 NCGOPOJVQQFORZ-UHFFFAOYSA-N 454.527 2.918 0 40 JFAB Cc1ccc(CCC(=O)OCC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1Cl 10740269 KDWBOPFDAPIFSA-UHFFFAOYSA-N 478.998 2.798 0 40 JFAB CC[C@@H](C(=O)OCC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCOCC2)c1)c1ccccc1 10891401 NMROYUIDMSXJSC-HXUWFJFHSA-N 460.552 2.691 0 40 JFAB COc1ccccc1-c1nn(Cc2ccccc2)cc1C(=O)OCc1nc(N)nc(N(C)C)n1 10974762 NBGRCFABKFDFEF-UHFFFAOYSA-N 459.510 2.797 0 40 JFAB CS(=O)(=O)c1ccc(NC(=O)CNc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1 11617712 CZFMGORIWOQULK-UHFFFAOYSA-N 465.597 2.705 0 40 JFAB Cc1c2c(=O)n(-c3nc4ccccc4s3)nc-2cc(O)n1CCc1ccc(S(N)(=O)=O)cc1 12391304 FXDDOQDFIWGYEB-UHFFFAOYSA-N 481.559 2.653 0 40 JFAB C[C@@H](C(=O)NCc1ccccc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(Cl)cc1 12705730 XKXHELIEDIBFHX-LBPRGKRZSA-N 457.943 2.829 0 40 JFAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)CC1)c1ccc(Cl)cc1Cl 12784497 VEHIKPDZMUAYJM-GFCCVEGCSA-N 487.409 2.709 0 40 JFAB O=C(c1ccccc1I)N1CCC(NS(=O)(=O)c2cccs2)CC1 12816127 MONJQPORSIAISD-UHFFFAOYSA-N 476.361 2.936 0 40 JFAB COc1ccc(C(C)(C)C)cc1S(=O)(=O)N1CCN(c2ccc(-n3ccc(C)n3)nn2)CC1 13009325 CVUBWMHKJTYGQN-UHFFFAOYSA-N 470.599 2.788 0 40 JFAB COC(=O)C1CCN(C(=O)c2ccc(N(C)S(=O)(=O)c3ccc(OC)c(OC)c3)cc2)CC1 13675536 KUCNLYRECPLHGK-UHFFFAOYSA-N 476.551 2.554 0 40 JFAB CC[C@H](C(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1)N(c1ccc(C)cc1)S(C)(=O)=O 13713849 UNFUZJQHNMCJAH-LJQANCHMSA-N 462.524 2.752 0 40 JFAB CC[C@H](C(=O)Nc1cccc(N(C)S(C)(=O)=O)c1)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714650 DYAFBLIHGGMJOR-GOSISDBHSA-N 474.004 2.919 0 40 JFAB COc1ccc(-c2nnc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccccc4)C3)o2)cc1OC 14018556 TWFXSYIIPIFKSR-MRXNPFEDSA-N 472.523 2.793 0 40 JFAB CCc1sc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1C 14197408 DJIRVYSAMYPELG-UHFFFAOYSA-N 450.582 2.927 0 40 JFAB COCCCN(C(=O)C1C[C@@H]2CC[C@H](C1)C21SCCS1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 14229475 QMMWKYWNTBKSEJ-ALOPSCKCSA-N 496.699 2.757 0 40 JFAB COC(=O)c1cc(CNC(=O)[C@H]2CC(=O)N(c3cc(Cl)c(OC)cc3OC)C2)ccc1OC 14244507 ANWZWZXWFDDXAQ-AWEZNQCLSA-N 476.913 2.822 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3cc(Cl)c4c(c3)OCCO4)CC2)c1 17063388 KWQOJTLEDQFWRL-UHFFFAOYSA-N 450.944 2.875 0 40 JFAB O=C(NCc1nnc2ccccn12)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 19603877 IANHVBBSFBGJAX-UHFFFAOYSA-N 468.366 2.753 0 40 JFAB Cc1ccc(N2C(=O)C[C@H](N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)C2=O)c(C)c1 21817394 RRTHMVYUHQMDFV-FQEVSTJZSA-N 461.971 2.595 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCC[C@H](C(=O)Nc2cccc(Cl)c2N2CCOCC2)C1 25069635 FSODTXJBAWPPPD-INIZCTEOSA-N 482.990 2.821 0 40 JFAB O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)c1ccc(COc2ccccc2)o1 26058667 OHBWDBOKRJCZCA-UHFFFAOYSA-N 456.520 2.810 0 40 JFAB C[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)N1CCN(c2ccccc2F)CC1 26936661 NJHVWJOQDWLSKD-AWEZNQCLSA-N 470.364 2.604 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3nnc4ccc(C(F)(F)F)cn34)C2)s1 28326334 NXSOYZAUADAFMF-CYBMUJFWSA-N 487.529 2.835 0 40 JFAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CN2C(=O)NC(C)(C)C2=O)cc1OC 32910386 KWXVSDKKJOUWHU-OAHLLOKOSA-N 456.524 2.773 0 40 JFAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(I)cc3)C2=O)o1 35128845 SJKQBMKZYUJFRA-JYRVWZFOSA-N 452.204 2.764 0 40 JFAB O=C(O)Cn1cc([C@@H](C(=O)O)N2CCN(Cc3cccnc3)CC2)c2ccc(Br)cc21 36365179 MUMJZETWWYXZQU-NRFANRHFSA-N 487.354 2.827 0 40 JFAB Cn1nc(C(=O)N2CCOCC2)cc1C(=O)Nc1c(Br)cc(F)cc1Br 36612399 WKBJOTGKJTVIHS-UHFFFAOYSA-N 490.127 2.809 0 40 JFAB COc1cc(NC(=O)CSc2nnc3c(=O)n(-c4cccc(OC)c4)ccn23)cc(OC)c1 46047569 RZUCQSSZUWRCBF-UHFFFAOYSA-N 467.507 2.637 0 40 JFAB CCOC(=O)c1sc2ncn(CN3CCN(c4ccc(C(C)=O)cc4)CC3)c(=O)c2c1C 57999678 YNWVCEWXCHSQQW-UHFFFAOYSA-N 454.552 2.925 0 40 JFAB C[C@@H]1CN(C(=O)C2CCN(C(=O)CC3CCN(C(=O)OC(C)(C)C)CC3)CC2)C[C@@H](C)O1 62581753 ZCNVTEAMCQCMDY-QZTJIDSGSA-N 451.608 2.898 0 40 JFAB COC(=O)[C@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C/c3ccc(C(F)(F)F)cc3)c(=O)n12 102813771 VUAAVCRHCIHOHE-DURKPXIESA-N 474.460 2.878 0 40 JFAB NC(=O)Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)cc1 222708926 NVFJDWOPEVUMRA-UHFFFAOYSA-N 479.558 2.873 0 40 JFAB COc1ccc(OC[C@@H](C)NS(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)cc1 222790598 LPDMLVCVSRNJFC-CQSZACIVSA-N 462.553 2.853 0 40 JFAB COc1ccc(N(CCCC(=O)N(C)Cc2nc(-c3cccc(OC)c3)no2)S(C)(=O)=O)cc1 223969926 FNDOPYPXLMXUGT-UHFFFAOYSA-N 488.566 2.959 0 40 JFAB COc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O 224296428 CXWNNKLUUFHAJQ-SFHVURJKSA-N 493.601 2.790 0 40 JFAB COCCCNC(=O)c1ccccc1NS(=O)(=O)c1nnc(NC(=O)c2cccc(C)c2)s1 224950651 ZKAMYYGVCZMLAL-UHFFFAOYSA-N 489.579 2.666 0 40 JFAB CC(=O)OC[C@]12CC[C@H](OC(C)=O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H](C(C)=O)CC[C@@]12O 257349708 QMLGTZOEQLNEEK-YBROCEJWSA-N 450.572 2.939 0 40 JFAB CCc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC)S(C)(=O)=O)cc1 260860693 QSFPETVOHOWESR-MRXNPFEDSA-N 466.003 2.832 0 40 JFAB COc1cccc(CN(C(=O)CN(c2cccc(F)c2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1 260905930 PNJNSKUKQQTZKA-GOSISDBHSA-N 493.601 2.790 0 40 JFAB CN(C)C(=O)N1CCC[C@H]1c1nc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)c2ccccn12 306128317 GWZGZQVSDGWFJU-NRFANRHFSA-N 474.565 2.751 0 40 JFAB COc1ccccc1N1CCN(S(=O)(=O)c2ccc(O[C@H](C)C(=O)NCC(C)C)cc2)CC1 408605006 MJFLUOXVPNWPAC-LJQANCHMSA-N 475.611 2.746 0 40 JFAB COc1ccc(Cl)cc1NC(=O)COC(=O)[C@H](C(C)C)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O 408657409 JYASLAYDQWUALH-MELFWRNSSA-N 462.930 2.886 0 40 JFAB CCc1ccc(O[C@@H](C)C(=O)NCc2nnc(SCC(=O)NCc3ccccc3)n2C)cc1 409157892 NSJNIRBPPDKJQX-KRWDZBQOSA-N 467.595 2.870 0 40 JFAB COc1cc([C@@H](CC(=O)NCC(=O)N2CCc3ccccc3C2)c2oc(C)cc(=O)c2O)ccc1O 524732138 YZAOSSIGZOWJCF-HXUWFJFHSA-N 492.528 2.591 0 40 JFAB biogenic CC(=O)N1CCN(Cc2cccc(C)c2)CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1 643913285 PEDZRLJVILHHOT-TWJOJJKGSA-N 464.647 2.609 0 40 JFAB O=C1CN(C2CCCC2)Cc2ccccc2OCC=C[C@H]2CN1CC[C@H]2CC(=O)N1CC[C@@H](O)C1 958317741 JJJLWTCGDKDKAX-WRALFONMSA-N 481.637 2.828 0 40 JFAB COc1ccc2c(C)c(CC(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)c(=O)oc2c1C 2128801 MDAQZHQXXZNBJL-HXUWFJFHSA-N 464.474 2.960 0 40 JFAB biogenic CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(N)=O)n2CCc2ccccc2)c1 4165090 WUFOGAVWXSEYFF-UHFFFAOYSA-N 473.624 2.796 0 40 JFAB CCCCn1c(SCC(=O)N2CC(=O)Nc3ccccc32)nc2cc(S(N)(=O)=O)ccc21 6143020 WYJOTFVDZVFCPK-UHFFFAOYSA-N 473.580 2.561 0 40 JFAB CCS(=O)(=O)N1CCC[C@H](c2nc(O)c3nnn(Cc4c(Cl)cccc4Cl)c3n2)C1 6161933 NZLBFUIYFVIITH-NSHDSACASA-N 471.370 2.811 0 40 JFAB O=C(Nc1c2c(nn1-c1ccc(F)cc1)C[S@](=O)C2)c1ccc(S(=O)(=O)N2CCCC2)cc1 6184147 JIBGGRFUEDQKJZ-YTTGMZPUSA-N 488.566 2.811 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 8765597 CTWDBGCXAHMOCH-RQLGBQGVSA-N 494.569 2.824 0 40 JFAB COc1ccc(/C=C/C(=O)N[C@@H](C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)C(C)C)cc1 8825066 QBWOKDBLJKYVJA-ZWPAVUJESA-N 454.479 2.760 0 40 JFAB COc1cc(OC)cc(-c2nnc(NC(=O)[C@H]3CCCN3S(=O)(=O)c3ccc(C)cc3)o2)c1 8893386 XUTDSGTZFHKPRL-LJQANCHMSA-N 472.523 2.854 0 40 JFAB CN(C)S(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCc1ccccc1)c1ccccc1 9191320 JUGRMHJXJDBPRL-UHFFFAOYSA-N 466.563 2.868 0 40 JFAB COc1ccc(CC(=O)N[C@@H](C)c2nnc(SCC(=O)N3CCc4ccccc43)n2C)cc1 9263354 IWHCSICCQVZQGL-INIZCTEOSA-N 465.579 2.925 0 40 JFAB O=S1(=O)C[C@@H]2[C@H](C1)N(Cc1ccccc1Cl)C(=S)N2c1ccc2c(c1)OCCO2 9306734 ACXLMXHVNNIJGN-DLBZAZTESA-N 450.969 2.884 0 40 JFAB Cc1ccc(C)c(N2N=C(C(=O)OCC(=O)c3cc(C)n([C@@H]4CCS(=O)(=O)C4)c3C)CCC2=O)c1 9397377 BSZPDYYEGXZKML-LJQANCHMSA-N 499.589 2.990 0 40 JFAB CCOC(=O)CNC(=O)CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccccc1F 9518299 DTUOWBPAKNKVIF-UHFFFAOYSA-N 454.483 2.778 0 40 JFAB O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ccc(S(=O)(=O)N2CCCC2)cc1 9765506 WDBIUJWBUUYKNE-UHFFFAOYSA-N 463.581 2.508 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCCSCc1ccccc1F 10282131 CSBNYCLNYORZIE-UHFFFAOYSA-N 452.573 2.818 0 40 JFAB CCCCn1c(N)c(N(CCOC)C(=O)c2cc(-c3ccncc3)nc3ccccc23)c(=O)[nH]c1=O 12522010 IZLKOIICLGYROF-UHFFFAOYSA-N 488.548 2.822 0 40 JFAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)[C@@H]2CCCN2C(=O)c2cccs2)CC1 12568959 ZKCQXJGTJWFDNF-KRWDZBQOSA-N 455.536 2.959 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCC[C@H](C(=O)N[C@H](C)c2ccc(-n3ccnc3)cc2)C1 12602853 TWUGZVCNOOJWCQ-BEFAXECRSA-N 457.556 2.755 0 40 JFAB COc1ccc(C)cc1N1C[C@H](C(=O)O[C@@H](C)C(=O)Nc2ccc3c(c2)OCCO3)CC1=O 12850581 NUBISUQUZKFTRQ-JKSUJKDBSA-N 454.479 2.698 0 40 JFAB Cc1ccc(NC(=O)[C@H](C)N(C)Cc2cnn(-c3ccccc3)c2)cc1S(=O)(=O)N1CCOCC1 12983784 YCXAHPMGGNRQBY-FQEVSTJZSA-N 497.621 2.661 0 40 JFAB CCCCN(C(=O)Cc1ccc(N2CCCC2=O)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 14122236 LPHQBHULPXCADG-UHFFFAOYSA-N 489.576 2.670 0 40 JFAB C[C@H](NC(=O)CSc1nnc(-c2c[nH]c3ccccc23)o1)c1ccc(S(N)(=O)=O)cc1 14167946 BCQBHJYOVLXIAK-LBPRGKRZSA-N 457.537 2.835 0 40 JFAB CCCCn1c(N)c(N(C(=O)CN2CCC([C@@H](O)c3ccccc3)CC2)C2CCCC2)c(=O)[nH]c1=O 14246065 SYYDTVSOBYATFE-DEOSSOPVSA-N 497.640 2.640 0 40 JFAB CSc1nn(CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)c(=S)s1 14246928 PJTRZJIHWIYDEF-UHFFFAOYSA-N 474.655 2.521 0 40 JFAB O=C1Nc2ccccc2S[C@@H]1CC(=O)N1CCC(NS(=O)(=O)c2cccs2)CC1 14253136 HVJBXGIUCCPGQO-MRXNPFEDSA-N 451.595 2.521 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(CCC(=O)Nc3ccc(N4CCCC4=O)cc3)CC2)s1 15098478 FIDAHMUTZCKQDZ-UHFFFAOYSA-N 476.624 2.518 0 40 JFAB Cc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)OCC(=O)c1cc(C)n([C@H]2CCS(=O)(=O)C2)c1C 16547073 MFMWOXWWFHWIQJ-FQEVSTJZSA-N 497.573 2.876 0 40 JFAB COc1ccc(Cn2nnnc2[C@H](c2cc3c(C)cc(C)cc3[nH]c2=O)N2CCN(C)CC2)cc1 19569217 XCQUOYGENPIIAF-DEOSSOPVSA-N 473.581 2.525 0 40 JFAB Cc1cc(S(=O)(=O)[C@H](CNS(=O)(=O)c2ccc3c(c2)OCO3)c2cccnc2)ccc1F 19797359 SXDZAQWNKNLLFU-OAQYLSRUSA-N 478.523 2.751 0 40 JFAB COc1cccc([C@@]2(C)NC(=O)N(CN3CCN(c4ccc(C(F)(F)F)cn4)CC3)C2=O)c1 23846163 VEIHRRWZYGYOME-OAQYLSRUSA-N 463.460 2.656 0 40 JFAB CCn1c(=O)c2ccccc2n(CC(=O)N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)c1=O 28664732 ZWEYFNXWELRNHN-UHFFFAOYSA-N 474.483 2.546 0 40 JFAB O=C(Cn1c(=O)nc(-c2cccs2)c2nc(N3CCOCC3)sc21)NC1CCCCC1 32615621 UGNKYGIQJGSOIB-UHFFFAOYSA-N 459.597 2.867 0 40 JFAB COc1ccc(NC(=O)CN(C)C(=O)[C@@H](C)NS(=O)(=O)c2c(C)c(C)cc(C)c2C)cc1 33024095 YVTDYKDJTVPASH-GOSISDBHSA-N 461.584 2.693 0 40 JFAB NC(=O)c1cc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccccc2F)ccc1F 33063889 YTEOLAKFSCJDPC-IBGZPJMESA-N 459.474 2.592 0 40 JFAB Cn1c(CN2CCC(C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)nc2cc(Cl)ccc21 36397554 BXSIPSGXRQVHCL-UHFFFAOYSA-N 461.975 2.725 0 40 JFAB Cn1cnnc1Sc1ccc(Br)cc1NC(=O)c1ccc(-n2cnnn2)cc1 58162576 XNYUIWSRZGPXHU-UHFFFAOYSA-N 457.317 2.957 0 40 JFAB COc1cccc(-c2cn(C)c3c(=O)n(CC(=O)N4CCN(Cc5ccccc5)CC4)cnc23)c1 67235645 RQDPPFBUCDFQHN-UHFFFAOYSA-N 471.561 2.755 0 40 JFAB COCc1cc(=O)n(CC(=O)Nc2ccc(Cl)cc2C(F)(F)F)c(N2CCOCC2)n1 67319484 PXEFRPGRPOUBRE-UHFFFAOYSA-N 460.840 2.537 0 40 JFAB O=C(CN1N=C(c2nc(-c3ccccc3)no2)CCC1=O)N1CCC(N2CCCCC2)CC1 71772347 IRYXGELGXOETGM-UHFFFAOYSA-N 450.543 2.540 0 40 JFAB O=C(C[C@H]1N=C(O)N(CCc2ccccc2)C1=O)N1CCC(O)(c2ccc(Cl)cc2)CC1 95473287 SYPDMPCHUNTXCU-HXUWFJFHSA-N 455.942 2.908 0 40 JFAB Cc1ccccc1CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2c(F)cccc2Cl)CC1 96306426 XZQYARQBZZVJNS-UHFFFAOYSA-N 496.974 2.895 0 40 JFAB C[C@H]1C(=O)C[C@@H](c2ccco2)N2C(=O)[C@@H]3[C@H](C(=O)NCCc4c[nH]c5ccccc45)[C@@H]4C=C[C@@]3(O4)[C@@H]12 100785699 NQFKVZDAVZCBDX-ILHYZZNDSA-N 485.540 2.920 0 40 JFAB COC(=O)Cn1/c(=N/C(=O)c2ccc(N3C(=O)CCC3=O)cc2)sc2c(C)cc(C)cc21 100910639 FZRGJIPYZIUZLX-VHXPQNKSSA-N 451.504 2.887 0 40 JFAB Cc1ccccc1C(=O)NN1C[C@@H](C(=O)OCC(=O)Nc2ccccc2C(F)(F)F)CC1=O 138687227 CHCQWNIQPRKJLK-AWEZNQCLSA-N 463.412 2.689 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1C)S(C)(=O)=O 222503705 KJTQOKGYAOVPFB-INIZCTEOSA-N 451.976 2.578 0 40 JFAB CNS(=O)(=O)c1ccc(C)c(NC(=O)CCc2ccc(S(=O)(=O)NC(C)(C)C)cc2)c1 222870093 RCSPZASXCZUKRA-UHFFFAOYSA-N 467.613 2.551 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 223390243 QWUQDTLQQVFKHK-HXUWFJFHSA-N 496.029 2.976 0 40 JFAB CCOC(=O)CN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cc(C)n(CCCN2CCOCC2)c1C 223647783 ONVIIBPWKHMSHX-RPWUZVMVSA-N 485.654 2.758 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 225423628 YBNJRWIKXHGIQC-HNNXBMFYSA-N 469.966 2.717 0 40 JFAB CCOC(=O)C1(c2ccc(NC(=O)C[C@H](NS(C)(=O)=O)c3ccc(OC)cc3)cc2)CC1 225953765 HIIBXQAZICHMPP-FQEVSTJZSA-N 460.552 2.909 0 40 JFAB CC1CCN(CC(=O)N2CCC[C@@](COc3ccc(F)cc3)(CC(=O)N3CCOCC3)C2)CC1 257206883 BFHZDVRRCPNMCP-AREMUKBSSA-N 475.605 2.794 0 40 JFAB C[C@]1(O)CN(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)CC[C@@H]1Oc1ccccc1 257332687 XYGNLVKYVZXLTG-ZCYQVOJMSA-N 487.622 2.704 0 40 JFAB CCOc1ccc(N(CCCC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC)S(C)(=O)=O)cc1 260762536 QIHMHWOEYOGIHI-GOSISDBHSA-N 493.601 2.934 0 40 JFAB COc1ccc(N(CC(=O)NCCCn2ccnc2)S(=O)(=O)c2ccccc2)cc1Cl 408626106 LWTQWYCMVSXATK-UHFFFAOYSA-N 462.959 2.947 0 40 JFAB COC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@@H]5C[C@H](C=C5C)[C@@H]4C3=O)c2)cc1 408669280 VOAWYCMQECXTFO-NOHMWWQBSA-N 488.496 2.970 0 40 JFAB Cc1nc(CN2CC[C@]3(CN(C(=O)CN(C)C(C)C)C[C@@H]3c3cn(C(C)C)cn3)C2=O)cs1 585106503 ZPWIAUQKGFKILC-HYBUGGRVSA-N 472.659 2.914 0 40 JFAB CCOC(=O)c1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2)nn1C 651400 QUFNYKAUJAMCHA-UHFFFAOYSA-N 458.496 2.659 0 40 JFAB CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CSc2nnnn2-c2cc(C)ccc2C)c1C 2639686 LZGCRMDYUOKQRX-UHFFFAOYSA-N 471.539 2.919 0 40 JFAB CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)Sc2nnc(C3CCCCC3)n2N)cc1 3325539 GSRUMXADFAKMKA-CQSZACIVSA-N 466.633 2.846 0 40 JFAB COc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NCCC(C)C)c1ccco1 4356242 JXXGCRJADXYTNC-LJQANCHMSA-N 485.566 2.976 0 40 JFAB Cc1[nH]c(SCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)nc1Cc1ccccc1 8710144 NGWIFGMKUYYRSN-UHFFFAOYSA-N 490.589 2.545 0 40 JFAB COc1cc(/C=N/NC(=O)c2ccc(F)cc2)cc(I)c1OCC(=O)O 8812383 ZHCFBJIVZAIXQS-DNTJNYDQSA-N 472.210 2.666 0 40 JFAB Cc1c(CCC(=O)N[C@H]2CS(=O)(=O)C[C@@H]2O)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12 9304007 FRYWEYRCEHFHJG-SFTDATJTSA-N 499.516 2.860 0 40 JFAB Cc1ccccc1N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)CC1=O 9356473 CVIQOJSURDNBFC-MRXNPFEDSA-N 451.508 2.577 0 40 JFAB O=C(CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)Nc1cccc2cccnc12 9516597 FQMYRAXWIVSLHH-UHFFFAOYSA-N 466.519 2.956 0 40 JFAB CCCCn1c(N)c(N(C)C(=O)c2ccc3c(c2)C[C@@H](c2ccccc2)OC3=O)c(=O)[nH]c1=O 9593732 BOYFZODPEIYKFC-IBGZPJMESA-N 462.506 2.650 0 40 JFAB Cc1cc(C(=O)CN2C(=O)N[C@](C)(c3cc4ccccc4o3)C2=O)c(C)n1[C@@H]1CCS(=O)(=O)C1 9908582 CLGYYDMAWDEJHW-MZNJEOGPSA-N 483.546 2.861 0 40 JFAB Cc1cc(C(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCCO4)C2=O)c(C)n1C[C@H]1CCCO1 9954770 JGQBTPPJLYGZGS-IQGLISFBSA-N 467.522 2.705 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCc1nc2ccccc2c(=O)[nH]1 9980410 FMHFXIYMVGKMOL-UHFFFAOYSA-N 470.551 2.678 0 40 JFAB Cc1ccc(S(=O)(=O)NC2CCCCC2)cc1C(=O)N[C@H](C)c1ccc(S(N)(=O)=O)cc1 10277154 NPIKZJSXTKWGFZ-MRXNPFEDSA-N 479.624 2.744 0 40 JFAB Cc1nn(Cc2ccccc2)c2sc(C(=O)OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc12 11066749 FMBWIKAQZVUJKC-UHFFFAOYSA-N 484.559 2.897 0 40 JFAB C[C@H](NC(=O)CN1C(=O)N[C@](C)(c2ccc3c(c2)OCCO3)C1=O)C12CC3CC(CC(C3)C1)C2 11316292 DAAPUEQUMNYJCG-WSOSALRCSA-N 467.566 2.946 0 40 JFAB O=C(c1ccc(Br)o1)N1CCC2(CC1)OCCN2S(=O)(=O)c1cccs1 12342400 IJYQSHHKKLGUEZ-UHFFFAOYSA-N 461.359 2.757 0 40 JFAB CC(C)C(=O)NCCNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc2ccccc2c1 12775580 HZZYDVQBBYIKRT-QHCPKHFHSA-N 467.591 2.618 0 40 JFAB COC[C@H](C)n1c(S[C@H](C)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nc2ccccc2c1=O 12811491 GPNMTXJHJOAWQW-QWHCGFSZSA-N 453.524 2.893 0 40 JFAB CN(C)Cc1ccccc1CNC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 12816974 IWSUPOQNUQKLTO-UHFFFAOYSA-N 457.021 2.679 0 40 JFAB COc1ccc(-c2csc(NC(=O)CN3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)n2)cc1 13128814 PWYYBULYDOFNFG-QFIPXVFZSA-N 494.573 2.741 0 40 JFAB Cc1cc(NC(=O)CCC(=O)N(C[C@@H]2CCCO2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)no1 13505830 BPHBXBBOURPMFT-STWLZBDKSA-N 498.580 2.746 0 40 JFAB COCCNC(=O)[C@@H](c1ccccc1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCO2 13508831 QJCUMVXXFURJFM-RUZDIDTESA-N 487.516 2.697 0 40 JFAB COc1ccccc1NC(=O)[C@@H](C)OC(=O)C1CCN(S(=O)(=O)c2ccc(C(C)=O)cc2)CC1 14201427 OMWBUZIHEXBVDT-QGZVFWFLSA-N 488.562 2.869 0 40 JFAB Cc1ccc(NC(=O)Cn2c(=O)ccn(Cc3ccccc3)c2=O)cc1I 14893373 FRJNTXIWULOSDK-UHFFFAOYSA-N 475.286 2.610 0 40 JFAB Cc1cc(=O)c(C(=O)N2CCN(C(=O)N3CCCCC3)CC2)nn1-c1cccc(C(F)(F)F)c1 14900377 MJAWXSOQLSXXLX-UHFFFAOYSA-N 477.487 2.923 0 40 JFAB CCOC(=O)c1c(NC(=O)CN2c3ccc(S(N)(=O)=O)cc3C[C@@H]2C)sc(C)c1C 16312010 UUWKTWHKKDLBLK-NSHDSACASA-N 451.570 2.579 0 40 JFAB CCN(CC(=O)N1CCN(c2cccc(C)c2C)CC1)S(=O)(=O)c1cc(F)ccc1OC 16678332 UQGYLBCBNTUPPU-UHFFFAOYSA-N 463.575 2.811 0 40 JFAB O=C(c1cn(C[C@@H]2CCCO2)cc2c(=O)n(-c3ccccc3)nc1-2)N1CCN(Cc2ccccn2)CC1 17192380 ZXYNVKIYUXYIKT-QHCPKHFHSA-N 498.587 2.671 0 40 JFAB CNC(=O)NC(=O)[C@H](OC(=O)Cc1cc(OC)c(OC)cc1Br)c1ccccc1 17894451 DVLMMKWWJXOOCF-GOSISDBHSA-N 465.300 2.749 0 40 JFAB Cc1cccc(C)c1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)S(C)(=O)=O 20041885 SXFYMYMYYPUSGW-UHFFFAOYSA-N 488.591 2.904 0 40 JFAB COc1ccc(-n2ccn(CN3CCN(S(=O)(=O)c4ccc(OC)cc4)CC3)c2=S)cc1 20631529 RHOBSHZFZYWWQU-UHFFFAOYSA-N 474.608 2.989 0 40 JFAB CCOC(=O)[C@@H]1C(=O)N(CCOC)c2nc3ccccc3n2[C@@H]1c1cccc(OC)c1OC 20802442 URBMYRSNFSLSQT-VQTJNVASSA-N 453.495 2.815 0 40 JFAB CN1CCN(CCCNC(=O)c2ccc([C@H]3SCC(=O)N3CCc3ccccc3)cc2)CC1 22829713 DKRYSNUHKWAKLE-AREMUKBSSA-N 466.651 2.871 0 40 JFAB O=C(CSc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(Cc2ccccc2)CC1 23227887 ZFTFVYMTZCSOKG-UHFFFAOYSA-N 459.637 2.908 0 40 JFAB Cc1cccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)c1 23956587 WAIKKGLUYWXYDJ-QFIPXVFZSA-N 464.591 2.793 0 40 JFAB CC(C)(C)NC(=O)CN1CCN(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)CC1 24832674 AIGWFFOBGDNUPR-UHFFFAOYSA-N 493.633 2.537 0 40 JFAB CC(C)Cc1csc2c1c1nc(-c3ccccc3)nn1c(=O)n2CC(=O)N1CCOCC1 32094770 GUGBIDIZXXPLIQ-UHFFFAOYSA-N 451.552 2.830 0 40 JFAB COC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CCN1S(=O)(=O)c1cc(NC(C)=O)ccc1C 32718989 NZGHVOSHMGCODH-LJQANCHMSA-N 476.551 2.822 0 40 JFAB CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)NCCc2nnc3n2CCCCC3)cc1 32872053 YNOHLSAPBNJWSC-UHFFFAOYSA-N 459.616 2.930 0 40 JFAB Cc1ccc(S(=O)(=O)NCc2nnc(SCC(=O)Nc3ccccc3Cl)n2C)cc1 35288950 FKWBFKYBNUIJNC-UHFFFAOYSA-N 465.988 2.986 0 40 JFAB CCN(CC)S(=O)(=O)N1CCN(CC(=O)Nc2ccccc2Sc2ccccc2)CC1 36414216 XHAQXHOLKBEUOE-UHFFFAOYSA-N 462.641 2.981 0 40 JFAB COc1ccc(-c2noc(Cn3cnc4c(nnn4Cc4ccc(Cl)cc4)c3=O)n2)cc1OC 45970961 INGRVXCQVJQDKU-UHFFFAOYSA-N 479.884 2.805 0 40 JFAB C[C@H](C(=O)Nc1ccc2c(c1)OCO2)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 57290016 MQCDEDXFCHRBFT-MRXNPFEDSA-N 481.940 2.764 0 40 JFAB O=C(N[C@H](Cc1ccccc1)C(=O)Nc1ccncc1)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 95471259 NQNFBJKQKGWYCW-XUZZJYLKSA-N 492.601 2.849 0 40 JFAB O=C(c1cc(S(=O)(=O)N2CCCC2)ccc1O)N1CCN(CCOc2ccc(Cl)cc2)CC1 95946897 PLCFHSAJEKFXTF-UHFFFAOYSA-N 494.013 2.667 0 40 JFAB NC(=O)N[C@@H](CC(=O)NCCN1C(=O)S/C(=C/c2ccc(F)cc2)C1=O)c1ccccc1 98002862 RUNALUYZWKCABQ-BOFQVRIASA-N 456.499 2.778 0 40 JFAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1[C@@H]1Nc2ccccc2C(=O)N1C[C@H]1CCCO1 103295030 WXUNQNUQKUULBZ-STXHMFSFSA-N 464.975 2.950 0 40 JFAB COc1ccc(F)cc1S(=O)(=O)N1CCC(C(=O)NCc2c(OC)cccc2OC)CC1 222619440 NUEZASBQJVYMGG-UHFFFAOYSA-N 466.531 2.569 0 40 JFAB Cc1ccccc1CN1CCC(C(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)CC1 224247126 UIJTVISVUQABDX-UHFFFAOYSA-N 459.612 2.653 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O 224249863 QHGOPIJMRZMPSP-HSZRJFAPSA-N 487.622 2.907 0 40 JFAB COc1ccc(NC(=O)CCCC[C@@H]2[C@@H]3NC(=O)N[C@H]3CS2(=O)=O)cc1Cc1ccccc1 245237538 MOOSEVYHSXDEEB-XKCSPQBFSA-N 471.579 2.632 0 40 JFAB CCc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@H](CC)C(=O)NC)S(C)(=O)=O)cc1 260853868 BEDSZCGGWOYTPE-JOCHJYFZSA-N 459.612 2.877 0 40 JFAB CCc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@H](CC)C(=O)NC)S(C)(=O)=O)cc1 260864204 ZCKXUEVFWYOHPR-JOCHJYFZSA-N 459.612 2.877 0 40 JFAB COc1ccc(CCNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccccc2)cc1OC 408603411 JSFIQNTYLWBSGF-JOCHJYFZSA-N 468.575 2.952 0 40 JFAB Cc1c(Br)ccc(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1C 408667466 UBGAPQXZNNXNAC-PRRIXCOJSA-N 475.339 2.743 0 40 JFAB COc1ccccc1CN1C(=O)N[C@@H](CC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@H]45)[C@@H]32)C1=O 524729577 ZIEKDMFODVATIT-MPJDBJFZSA-N 492.620 2.927 0 40 JFAB biogenic Cc1ccc(S(C)(=O)=O)cc1S(=O)(=O)N1CCN(Cc2c(F)cccc2Cl)CC1 613754916 WPVORESUDAVWBY-UHFFFAOYSA-N 460.980 2.698 0 40 JFAB CCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(OC)cc3)C(=S)N2CC(=O)OC)cc1 868495 CVDJJIHDCLDTOG-IBGZPJMESA-N 471.535 2.598 0 40 JFAB O=c1cccc2n1C[C@@H]1C[C@H]2CN(c2nc(NCCC3=CCCCC3)nc(N3CCOCC3)n2)C1 1078200 CWWVSVABIHIOJU-RTWAWAEBSA-N 477.613 2.796 0 40 JFAB Cc1c(Cl)cccc1N1C(=O)C[C@H](N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C1=O 2647160 LIMRTGBXXHYAMJ-IBGZPJMESA-N 482.389 2.940 0 40 JFAB Cc1ccc2c(COC(=O)[C@H](NS(=O)(=O)c3ccc(Cl)cc3)[C@@H](C)O)cc(=O)oc2c1 3313498 XFYSJGGPTXEHFG-ZUOKHONESA-N 465.911 2.526 0 40 JFAB NC(=O)c1nsc(C(=O)N(C2CCCC2)[C@H](C(=O)NCc2ccccc2)c2ccncc2)c1N 6446268 PEOLNMOFKZMONU-FQEVSTJZSA-N 478.578 2.662 0 40 JFAB Cc1nc2scc(C)n2c(=O)c1S(=O)(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 8594623 BBBHPKGECCALBC-UHFFFAOYSA-N 472.514 2.903 0 40 JFAB CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)n1c(O)nc2ccccc2c1=O)C(=O)O 9058677 QEUQCYFCAJLSKJ-LEWJYISDSA-N 462.506 2.983 0 40 JFAB biogenic COc1ccc([C@@H](CNC(=O)Cc2c(C)nc3nc(SC)nn3c2C)N2CCCC2)cc1 9385585 DUFMHASVZBZOIX-HXUWFJFHSA-N 454.600 2.967 0 40 JFAB CN(C)S(=O)(=O)c1ccc(C(=O)N(c2ccc(Cl)cc2)[C@H]2C=CS(=O)(=O)C2)cc1 9415634 JBIZFBJRHWHSNC-KRWDZBQOSA-N 454.957 2.548 0 40 JFAB CC(=O)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccc(C4CCCCC4)cc3)CC2)CC1 9487057 QDJAJXWOXRGEEM-UHFFFAOYSA-N 461.628 2.826 0 40 JFAB COc1cccc([C@]2(C)NC(=O)N(NC(=O)Cc3ccc(OCc4c(C)noc4C)cc3)C2=O)c1 9497597 JUAYPJAICVLZPF-VWLOTQADSA-N 478.505 2.920 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1C(=O)N[C@]2(CCc3ccccc32)C1=O 9548918 JQLAPDMQGKVEOS-VWLOTQADSA-N 496.589 2.502 0 40 JFAB CCc1ccccc1NC(=O)CNC(=O)CCCN(C)S(=O)(=O)c1ccc(C(C)=O)cc1 9614051 SDZONJYTUZBRMO-UHFFFAOYSA-N 459.568 2.607 0 40 JFAB Cc1ccc(NC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)cc1S(=O)(=O)N1CCCCC1 9662390 SJEBICUZQAIRBV-UHFFFAOYSA-N 476.599 2.753 0 40 JFAB COc1cc(NS(=O)(=O)c2cc(C(=O)NCCc3ccccn3)ccc2OC)cc(OC)c1 9698193 FADFAGHPTDGHCK-UHFFFAOYSA-N 471.535 2.881 0 40 JFAB CCC(=O)N(c1nnc(SCc2cccc(S(=O)(=O)N3CCOCC3)c2)s1)C1CC1 9712626 OIODNCOBKJZRDC-UHFFFAOYSA-N 468.626 2.757 0 40 JFAB COc1cccc(-n2nnc3c(N4CCN(C(=O)c5ccc(Br)cc5)CC4)ncnc32)c1 9850845 LERVLBJAQJPUJW-UHFFFAOYSA-N 494.353 2.944 0 40 JFAB CCCCn1c(CCC(=O)N(C)Cc2ccc3c(c2)OCO3)nc2c1c(=O)[nH]c(=O)n2CCCC 12791468 GJOBMPFEAQONQF-UHFFFAOYSA-N 483.569 2.806 0 40 JFAB Cc1c(CCC(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2O)c(=O)oc2cc3occ(-c4ccccc4)c3cc12 12894269 JLPYAMKGRIMGKF-RTWAWAEBSA-N 481.526 2.721 0 40 JFAB biogenic O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl)NC1CCCCC1 13141486 XSGOUILBBSWWQT-UHFFFAOYSA-N 479.382 2.620 0 40 JFAB O=C(NCCCN1CCOCC1)c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1 13495527 MXFHQULHQZBTRN-VWLOTQADSA-N 453.608 2.955 0 40 JFAB COc1ccc(C(=O)Nc2nc(CN3C[C@@H](C)O[C@H](C)C3)cs2)cc1S(=O)(=O)N1CCCC1 14122107 LUZVCMJKZDRXTH-HZPDHXFCSA-N 494.639 2.798 0 40 JFAB COC(=O)c1cc(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)cc(C(=O)OC)c1 14291854 JSMQUAQDKKWWSU-UHFFFAOYSA-N 490.534 2.695 0 40 JFAB COc1cc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc(OC)c1OC 15137357 CQKNLWHZIIUXRT-MRXNPFEDSA-N 466.531 2.569 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCCNC(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc1 17050689 CZGGNSNDQHQZRN-UHFFFAOYSA-N 487.666 2.941 0 40 JFAB CCS(=O)(=O)N1CCC(C(=O)O[C@@H](C(=O)Nc2cccc(OC)c2)c2ccccc2)CC1 19427019 HCHUZKBNNCTTGU-OAQYLSRUSA-N 460.552 2.980 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(Cc4ccccc4)CC3)C2)cc1C 19727698 HBAOWBYENOKIRZ-JOCHJYFZSA-N 471.623 2.749 0 40 JFAB CCOc1ccc(CCCNC(=O)c2ccc(CS(=O)(=O)N3CCOCC3)cc2)cc1OC 20487758 AQCXNHJBKLNINO-UHFFFAOYSA-N 476.595 2.619 0 40 JFAB COc1ccc(S(=O)(=O)N(CCCN2CCOCC2)Cc2cccc(OC)c2OC)cc1 20502904 BUHWBYVYXDFFLR-UHFFFAOYSA-N 464.584 2.626 0 40 JFAB CCCCN1C(=O)[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O 20567096 KMFKLIKUWOSGJH-CMCWBKRRSA-N 498.377 2.918 0 40 JFAB Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)Nc2nc(CN3CCOCC3)cs2)cc1 22701354 ZRTZTTSTLVDJDS-IBGZPJMESA-N 466.629 2.615 0 40 JFAB CCOc1ccc(S(=O)(=O)N(CCOC)Cc2nc3ccccc3c(=O)[nH]2)cc1OCC 24106203 FJRFCHGUCLLFQM-UHFFFAOYSA-N 461.540 2.558 0 40 JFAB O=C(CCn1cnc2ccccc2c1=O)Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1 24935907 DRGFRWQODCLRIE-UHFFFAOYSA-N 483.575 2.820 0 40 JFAB CN(CC(=O)Nc1ccccc1C(=O)NCc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1 35393026 NMQYHJXYVBYQEC-UHFFFAOYSA-N 455.518 2.924 0 40 JFAB COc1cc2nc(CSCCNC(=O)c3ccc4c(c3)OCCCO4)[nH]c(=O)c2cc1OC 36359058 RXFIDJWLMZRSHK-UHFFFAOYSA-N 471.535 2.765 0 40 JFAB Cn1cnnc1-c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 36392912 KIRATCWGQLTOLY-UHFFFAOYSA-N 461.494 2.800 0 40 JFAB COc1cc(C(=O)Nn2ccc3c(nnc4c(-c5ccccc5)cnn43)c2=O)cc(OC)c1OC 40388265 VCGWZZAOALIFRI-UHFFFAOYSA-N 472.461 2.516 0 40 JFAB COc1ccc(OC)c([C@H]2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)CCC(=O)O)c1 57015400 DNSNYDFXXJXZTE-LJQANCHMSA-N 475.523 2.618 0 40 JFAB CCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)NCC(=O)Nc1nccs1 58181812 PQHKFEPXXIOCEB-UHFFFAOYSA-N 464.503 2.707 0 40 JFAB CC(C)NC(=O)c1ccc(Cl)cc1NC(=O)CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O 58282003 ZVGSGRXKFNVONL-HSZRJFAPSA-N 454.914 2.810 0 40 JFAB COc1ccccc1Cn1c(=O)c2sccc2n(CC(=O)NCc2cccc(OC)c2OC)c1=O 67205596 FLHOUUXRSYVQRU-UHFFFAOYSA-N 495.557 2.615 0 40 JFAB COc1ccc(CCNC(=O)Cn2c(=O)n(CCc3cccs3)c(=O)c3sccc32)cc1OC 67218656 KLKKGSSDNJIJLA-UHFFFAOYSA-N 499.614 2.905 0 40 JFAB CC(=O)N1CCCC[C@@H]1[C@H](NC(=O)C(=O)Nc1ccc(Cl)cc1)c1nc(C)c(CCO)s1 84671569 HHYDUSZCMDBBAV-MJGOQNOKSA-N 479.002 2.837 0 40 JFAB COCCn1/c(=N/C(=O)COc2ccc(Cl)cc2)sc2cc(S(C)(=O)=O)ccc21 100872800 GJKDLVFCFXYOIO-VZCXRCSSSA-N 454.957 2.912 0 40 JFAB O=C(O)CCCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@@H](c2ccccc2)c2sc(=O)[nH]c2S[C@H]31 100902087 RWVOQWRAWNRIMW-PZRYNRQNSA-N 470.572 2.775 0 40 JFAB CCOC(=O)C1(C(=O)OCC)[C@@H](S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1ccc2c(c1)OCO2 218166865 XNFRXDBJEXUFMX-PMACEKPBSA-N 460.504 2.776 0 40 JFAB CCOC(=O)Cc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(OC)ccc3OC)C2)cc1 222568937 YFSBANZGFYTTKU-SFHVURJKSA-N 490.578 2.849 0 40 JFAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 223036737 IALHUAMCGXHHMB-LJQANCHMSA-N 485.606 2.863 0 40 JFAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 224072518 ZUDGVPVFWVGEMM-GOSISDBHSA-N 492.617 2.771 0 40 JFAB C[C@]1(C2CCN(C(=O)c3ccccc3OCC(=O)O)CC2)CN(Cc2ccccc2)C(=O)CO1 257256456 KLOPAAKLHHTFAB-AREMUKBSSA-N 466.534 2.820 0 40 JFAB CN1CCN(CCCNC(=O)c2nc([C@H]3CCCN3C(=O)c3ccccc3)n3ccccc23)CC1 306128792 HKQTYQRLAXZROF-HSZRJFAPSA-N 474.609 2.679 0 40 JFAB O=C(COc1ccc(N2C[C@H](C(=O)NCCCn3ccnc3)CC2=O)cc1)Nc1ccc(F)cc1 408576402 GXLCCSFLPGEMKK-GOSISDBHSA-N 479.512 2.599 0 40 JFAB C[C@@H](NS(=O)(=O)c1ccc(OCC(=O)NCCCN2CCOCC2)c(Cl)c1)c1ccccc1 408591726 KAKMBCNWKJVJPG-GOSISDBHSA-N 496.029 2.597 0 40 JFAB NS(=O)(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)cc1 409391686 OEKONWFEFIBJLG-LBPRGKRZSA-N 492.406 2.680 0 40 JFAB O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)NCc1ccccn1 640045 DLYQODMPYLGKCZ-UHFFFAOYSA-N 457.483 2.504 0 40 JFAB CC(C)Cn1c(N)c(C(=O)COC(=O)c2cccc(Oc3ccccc3)c2)c(=O)n(C)c1=O 2632231 DNVIZWBDXXNKIG-UHFFFAOYSA-N 451.479 2.617 0 40 JFAB CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)ccc1Cl 3257027 KDTFQJQAMYQKRK-UHFFFAOYSA-N 480.926 2.741 0 40 JFAB Cn1c(SCC(=O)NCCN2C(=O)S/C(=C\c3ccccc3F)C2=O)nnc1C(F)(F)F 3288283 QTWUIWANXKPEKS-WQLSENKSSA-N 489.476 2.918 0 40 JFAB COc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2ccccc2-c2ccccc2)cc1 3427386 DUDHLNMVRGVFJE-UHFFFAOYSA-N 454.504 2.822 0 40 JFAB O=C(NCc1ccc2c(c1)OCO2)C1CCN(c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1 4083209 HHFCVINVSYBKBF-UHFFFAOYSA-N 471.579 2.733 0 40 JFAB COc1ccc2cc([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCc4ccccc43)c(=O)[nH]c2c1 6176837 VKBLGFUVFAIWBN-XXBNENTESA-N 458.522 2.854 0 40 JFAB Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)Nc1ccc2c(c1)OCO2 6530883 GNEDIDIWMYXKAX-UHFFFAOYSA-N 455.521 2.699 0 40 JFAB CCOCCCN(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NCCC(C)C)c1ccc(F)cc1 6600131 ZWBRCNYEXVKPET-LJQANCHMSA-N 493.605 2.736 0 40 JFAB COc1ccc(-c2nc(CC(=O)NCc3ccc(S(=O)(=O)N4CCOCC4)cc3)cs2)cc1 8705312 FNIGUBMRBJMDEB-UHFFFAOYSA-N 487.603 2.699 0 40 JFAB CCn1c(=O)c(C(=O)CN2CCC[C@H]2c2cc(OC)ccc2OC)c(N)n(Cc2ccccc2)c1=O 8754912 QVYHKIIEVKIMRL-NRFANRHFSA-N 492.576 2.697 0 40 JFAB O=C(c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1)N1CCN(c2ccccn2)CC1 9223484 DZKYZZVHOWFJDZ-UHFFFAOYSA-N 466.519 2.574 0 40 JFAB O=C(/C=C/c1ccccc1Br)NCc1ccc(S(=O)(=O)N2CCOCC2)s1 9991243 PTHBNYUQBBOBJB-FNORWQNLSA-N 471.398 2.861 0 40 JFAB CN1CCN(n2c3c(c(SCC(=O)Nc4ccc(F)c(Cl)c4)nc2=O)CCCC3)CC1 10255225 GFMMIYYWVCXZSG-UHFFFAOYSA-N 465.982 2.529 0 40 JFAB O=C(CSc1nc2ccc(Cl)cc2[nH]1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 12520450 CNQKAIHXTOUYDU-LJQANCHMSA-N 472.954 2.819 0 40 JFAB C[C@H]1Cc2ccccc2N1C(=O)COC(=O)/C=C/C(=O)OCC(=O)N1c2ccccc2C[C@H]1C 12602118 WFPMACWYUYZRBM-JZYAGYNQSA-N 462.502 2.585 0 40 JFAB Cn1c(=O)c2c(nc(N3CCN(c4cccc(Cl)c4)CC3)n2Cc2ccc(F)cc2)n(C)c1=O 12652002 KYEMIBZODDZGIJ-UHFFFAOYSA-N 482.947 2.601 0 40 JFAB CCn1c(SCC(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)nnc1-c1ccco1 12753763 LBUUYUMPOJCRON-UHFFFAOYSA-N 493.586 2.712 0 40 JFAB O=C(c1cc(Cl)c2c(c1)OCCCO2)N1CCN(S(=O)(=O)c2ccccc2F)CC1 12761657 LRFJLKFBVFXXBQ-UHFFFAOYSA-N 454.907 2.787 0 40 JFAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCCO4)C2=O)c1 12859905 UQUWNVRMAGCUPH-SIBVEZHUSA-N 495.532 2.606 0 40 JFAB CCOC(=O)[C@@H]1CCCN(C(=O)c2ccc(NC(=O)C[C@@H]3SC(N4CCCC4)=NC3=O)cc2)C1 13021867 HJZVTVHIYPWENZ-MJGOQNOKSA-N 486.594 2.524 0 40 JFAB CCC1CCC2(CC1)NC(=O)N(CC(=O)Nc1cccc(S(=O)(=O)N3CCCCC3)c1)C2=O 13041818 JTGPZWIGOLCKOK-UHFFFAOYSA-N 476.599 2.691 0 40 JFAB COc1cc(C(=O)NCc2ccccc2CN2CCCCC2)ccc1OCC(=O)N1CCOCC1 13116146 HTENEVFQNOBRSK-UHFFFAOYSA-N 481.593 2.849 0 40 JFAB O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1SCC(=O)N1CCCC1 13131995 AEMAMFGGNXYIKH-UHFFFAOYSA-N 489.619 2.674 0 40 JFAB CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)Nc1ccccn1 13624439 PYTLDVIWXTXNNN-FVJLSDCUSA-N 476.574 2.791 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)cc1 13672813 HQNBGPAJDMTIJL-UHFFFAOYSA-N 473.414 2.594 0 40 JFAB Cc1cc(Br)ccc1NC(=O)CN1C[C@@H](C(=O)N2CCOCC2)Oc2ccccc21 15048518 HWTYBVCONICFBW-FQEVSTJZSA-N 474.355 2.822 0 40 JFAB Cc1cc(S(=O)(=O)N2CCOC23CCN(C(=O)c2cc4ccccc4oc2=O)CC3)ccc1F 15780633 TWUCIGRISDOTJJ-UHFFFAOYSA-N 486.521 2.894 0 40 JFAB COc1ccc(OC)c(NC(=O)CSc2ncc(S(=O)(=O)c3cccs3)c(N)n2)c1 16842468 CNIBNRZQZHNJLU-UHFFFAOYSA-N 466.566 2.701 0 40 JFAB Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N3CCN(C(=O)c4ccco4)CC3)cc2c1 19220728 RIQNYNZBIKGAOW-NRFANRHFSA-N 475.553 2.718 0 40 JFAB CN1CCN([C@H](CNS(=O)(=O)c2ccc(F)c(C(F)(F)F)c2)c2ccc3c(c2)OCO3)CC1 22798312 CNXRPMVJCDPWBA-GOSISDBHSA-N 489.491 2.840 0 40 JFAB O=C(c1ccccc1S[C@H]1CCS(=O)(=O)C1)N1CCN(Cc2ccc3c(c2)CCO3)CC1 23866338 CPXIFCJIVAUIRF-FQEVSTJZSA-N 472.632 2.859 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)cc1 24606747 PNFTUBGTLJJKQD-MRXNPFEDSA-N 485.653 2.818 0 40 JFAB O=C(COC(=O)c1cc(-c2cccs2)nn1-c1ccccc1)NCCCN1CCCC1=O 25422239 BXJISBYMZQQASA-UHFFFAOYSA-N 452.536 2.886 0 40 JFAB C[C@@H]1NC(C(=O)N2CCN(Cc3csc(-c4ccccc4)n3)CC2)=NN(c2ccccc2)C1=O 31575729 QUEKNJRYPPUARW-SFHVURJKSA-N 474.590 2.793 0 40 JFAB Cc1cc(NC(=O)CN2CCN(S(=O)(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)no1 35361583 JXZZEVMGQGYUQR-UHFFFAOYSA-N 466.869 2.600 0 40 JFAB Cc1cc(NC(=O)CSc2nnc(N3CCN(C(=O)CCc4ccccc4)CC3)s2)no1 35597090 WHOZQNJNJFHVCU-UHFFFAOYSA-N 472.596 2.847 0 40 JFAB Cn1cc([C@@H](C(=O)O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccc(C(=O)O)cc21 36364912 JDYDLVVRZPZFBH-QFIPXVFZSA-N 451.479 2.549 0 40 JFAB O=C(COc1coc(CN2CCN(c3ccc(Cl)cc3)CC2)cc1=O)NCc1ccco1 36366850 POHRNZOLFVOVHS-UHFFFAOYSA-N 457.914 2.904 0 40 JFAB O=C(Cn1cnc2c(nnn2Cc2cc(F)cc(F)c2)c1=O)Nc1ccccc1C(F)(F)F 40478067 YTBQPFLPIIVOAN-UHFFFAOYSA-N 464.354 2.972 0 40 JFAB O=C(CSc1nnc2c(=O)n(Cc3ccc(F)cc3)ccn12)N1CCN(c2ccc(F)cc2)CC1 49421439 VRQRVQDFBBHEBV-UHFFFAOYSA-N 496.543 2.658 0 40 JFAB COc1cccc(CNC(=O)Cn2c(=O)n(-c3cc(F)cc(F)c3)c(=O)c3sccc32)c1 57494209 NQVQCWMTKKIOOD-UHFFFAOYSA-N 457.458 2.817 0 40 JFAB O=C(Nc1ccccn1)c1cccc(NC(=O)C2CCN(S(=O)(=O)c3cccnc3)CC2)c1 58217594 MFGJYIIYLQIVGG-UHFFFAOYSA-N 465.535 2.768 0 40 JFAB COc1ccc(CN2CCN(C(=O)Cc3csc(-n4cccc4)n3)CC2)c(OC)c1OC 61719769 AJMZZXGOGMGOAT-UHFFFAOYSA-N 456.568 2.847 0 40 JFAB Cc1ccc(S(=O)(=O)Cn2nnnc2[C@H](c2cccc(C(F)(F)F)c2)N2CCC(O)CC2)cc1 72336291 WNCFHXSSSJYRPP-FQEVSTJZSA-N 495.527 2.978 0 40 JFAB CC(=O)N(C)c1ccc(OC[C@@H](O)CN(Cc2ccco2)S(=O)(=O)c2ccccc2)cc1 90541484 JFMQCBKFLIIZHL-FQEVSTJZSA-N 458.536 2.893 0 40 JFAB COCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)cc3)c(=O)n2[C@H]1c1cccs1 95951214 JFZFRMFQXHKPAN-ZPBCLNFZSA-N 454.573 2.795 0 40 JFAB COc1c2c(c(CO)c3c1C(=O)OC3)O[C@]1(C)CC[C@]3(O)C(C)(C)OC(=O)CC[C@@]3(C)[C@H]1C2 96111427 PNZRSLXZPKJLEN-DCNYLISJSA-N 460.523 2.815 0 40 JFAB biogenic,in-vitro Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3cc(NS(C)(=O)=O)ccc3Cl)cc2)n1 216376942 SMBXAVOBQFDTGQ-UHFFFAOYSA-N 495.970 2.863 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C 224656065 MIZBEMXGRUQLHZ-NRFANRHFSA-N 488.654 2.860 0 40 JFAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)NCc3cccc(CN4CCOCC4)c3)CC2)cc1 224736707 MEOCDNNERYTBIK-UHFFFAOYSA-N 485.650 2.685 0 40 JFAB CCCCN1C(=O)[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@H]2C1=O 248214756 FUUWESJRHWQYMX-UECWXEIQSA-N 453.926 2.809 0 40 JFAB Cc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NC[C@@H](C)O)CC3=O)cc2)cc1Cl 408616396 YNUUCXVKHGEFNA-HZPDHXFCSA-N 459.930 2.516 0 40 JFAB CCOC(=O)c1c(NC(=O)CN(c2cccc(OC)c2)S(C)(=O)=O)sc2c1CCC2 408622723 QUAMBXJVBWIWMQ-UHFFFAOYSA-N 452.554 2.827 0 40 JFAB Cc1cccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3cccc(Cl)c3Cl)CC2=O)c1 408654635 KPUYHBDXTCLQDM-AWEZNQCLSA-N 464.305 2.977 0 40 JFAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 408704526 OZYDYZZWUBVTRW-JKSUJKDBSA-N 475.567 2.779 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(F)cc3)c(=O)n2[C@@H]1c1cccc(OC)c1 408873677 URWLQJNWZAJWGN-CNSVBDKNSA-N 467.522 2.967 0 40 JFAB COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3cccc(OC)c3)[C@@H]2c2ccc(OC)cc2)cc1 409057786 LBHARJIFLJPOCI-HTZJYPRQSA-O 460.510 2.729 0 40 JFAB CC[C@@H](C)NC(=O)COc1ccc(S(=O)(=O)NCCc2ccc(OC)c(OC)c2)cc1 409198721 KFEOJXQIOFMTCO-MRXNPFEDSA-N 450.557 2.518 0 40 JFAB CCOC(=O)COc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1OCC 409211300 MWUXHAVFJVBTPM-WOJGMQOQSA-N 485.468 2.698 0 40 JFAB COc1cccc(N2CCC(O)(CN3CC[C@H](OC)[C@@](O)(COc4cc(F)ccc4F)C3)CC2)c1 585283758 UNLPMLLIKHVXBR-AHWVRZQESA-N 492.563 2.836 0 40 JFAB O=C(CC1(N2Cc3ccccc3C2=O)CCOCC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 1565524889 WCRORJCLESXMEU-UHFFFAOYSA-N 477.561 2.655 0 40 JFAB CCn1cc(S(=O)(=O)N2CCC[C@H](c3nc4c5cnn(-c6ccccc6)c5ncn4n3)C2)c(C)n1 2809456 XROIDWNKVFXZSG-KRWDZBQOSA-N 491.581 2.556 0 40 JFAB COc1ccc(CCNC(=O)COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)cc1 3373238 ZIFURDHCHLYBQB-UHFFFAOYSA-N 462.458 2.600 0 40 JFAB O=C(c1ccc(-n2cnc3ccccc3c2=O)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1 8755109 FBILTNHYPCBKHQ-UHFFFAOYSA-N 474.542 2.532 0 40 JFAB CSCC[C@H](NC(=O)c1cc(C)cc(C)c1)C(=O)N1CCC2(CC1)NCCc1[nH]cnc12 9409768 PNNHTUWSDYOKAG-FQEVSTJZSA-N 455.628 2.542 0 40 JFAB COc1cc(C(=O)NCC2(N3CCCCC3)CCCCC2)ccc1OCC(=O)N1CCOCC1 9491195 UQJRURJKCINCKX-UHFFFAOYSA-N 473.614 2.851 0 40 JFAB C[C@@H](Sc1nnc(-c2ccncc2)n1C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9633664 YJJHTWCEZAKVKI-OAHLLOKOSA-N 472.596 2.781 0 40 JFAB C[C@@H](CCc1ccccc1)NC(=O)[C@@H](C)Sc1nc(C(C)(C)C)nc2c1c(=O)n(C)c(=O)n2C 11457314 GPRBJRQEACOGRK-JKSUJKDBSA-N 483.638 2.943 0 40 JFAB O=C(CNC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 12296451 PIOMJMDKICJAOI-JKSUJKDBSA-N 479.968 2.697 0 40 JFAB biogenic CC(=O)N1CCN(CC[C@H]2CN(C(=O)c3ccc(C(F)(F)F)cc3)CC[C@H]2CC(=O)O)CC1 12481418 NNSSEQIWPVCPII-OALUTQOASA-N 469.504 2.813 0 40 JFAB biogenic,in-vitro O=C(COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1)c1ccccc1 12522664 UTXHCCZCMGDMSC-UHFFFAOYSA-N 472.563 2.738 0 40 JFAB COc1ccccc1-c1noc(COC(=O)CCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2C)n1 12534984 QPDCMPVEHJVVAL-UHFFFAOYSA-N 499.549 2.558 0 40 JFAB C[C@@H](Nc1ccccc1C(=O)NCc1ccco1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 12781023 QEYGSWUZGWQBDA-LJQANCHMSA-N 496.589 2.543 0 40 JFAB CCS(=O)(=O)N1CCC(NC(=O)[C@@H](CCSC)NC(=O)c2ccc(Cl)cc2Cl)CC1 12783397 VQYOCECTGKDBHV-QGZVFWFLSA-N 496.482 2.775 0 40 JFAB O=C(COc1cc(Cl)ccc1Cl)NCc1ccccc1CS(=O)(=O)N1CCOCC1 12973167 YSIDKVCDRXFSAQ-UHFFFAOYSA-N 473.378 2.851 0 40 JFAB CCOC(=O)CSc1nnc(NC(=O)CN2C(=O)N[C@](C)(c3ccc4ccccc4c3)C2=O)s1 16695647 NZAWTBZCFQUCEP-JOCHJYFZSA-N 499.574 2.752 0 40 JFAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3C)CC2)c1 19867675 APZDAMANZMZBKX-UHFFFAOYSA-N 488.562 2.749 0 40 JFAB CCOC(=O)C1=C(CN2CCN(Cc3cn(CC)nc3C)CC2)N(CC)C(=O)N[C@H]1c1ccccc1 20045886 UDFNUOZJUZCKJM-VWLOTQADSA-N 494.640 2.933 0 40 JFAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)N[C@H]1c1ccc(Cl)cc1 20637084 RACYRPGIENXBMK-VXKWHMMOSA-N 498.967 2.593 0 40 JFAB CCOC(=O)c1ccc(NC(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)c(Cl)c1 22523104 MRTRSDDVUGZQGF-UHFFFAOYSA-N 454.888 2.650 0 40 JFAB O=C(Cc1csc(SCC(=O)Nc2ccc(Cl)cc2)n1)NCCN1CCOCC1 22735436 YALMRHICGRQWGY-UHFFFAOYSA-N 455.005 2.518 0 40 JFAB CCOc1ccc(NC(=O)c2ccc(NC(=O)CN3CCN(CC(=O)N4CCCC4)CC3)cc2)cc1 22810825 KMPCPAUQKIURAG-UHFFFAOYSA-N 493.608 2.516 0 40 JFAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N[C@H](CN2CCOCC2)c2ccccc2)C1=O 23955667 ALAHPTOUFFUBPW-UFHPHHKVSA-N 486.572 2.797 0 40 JFAB O=C(C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)N1CCN(Cc2ccc(Cl)s2)CC1 23968061 KBOMCRFHBJWMEH-UHFFFAOYSA-N 493.054 2.907 0 40 JFAB O=C([C@H]1CCCN1C1=NS(=O)(=O)c2ccccc21)N1CCN(Cc2ccc(Cl)s2)CC1 23968504 FNOPDXPSMVDZFY-QGZVFWFLSA-N 479.027 2.659 0 40 JFAB Cc1ccc(-c2noc(CCCN3CCN(C(=O)Cn4cnc5c(C)cccc5c4=O)CC3)n2)cc1 24823319 JZDULUVDHUPACT-UHFFFAOYSA-N 486.576 2.840 0 40 JFAB O=C(OCc1nc(-c2ccc(F)cc2)no1)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12 24834999 SLVXNQCDGDXNNM-UHFFFAOYSA-N 460.468 2.844 0 40 JFAB COC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)COc2ccc(F)cc2Br)cc1 30998897 VRAPVDABARYBDU-GFCCVEGCSA-N 475.336 2.919 0 40 JFAB COCCNS(=O)(=O)c1cc(C(=O)OCc2ccc(OC(F)F)c(OC)c2)ccc1OC 36648166 IRLXSSMILVSBQP-UHFFFAOYSA-N 475.466 2.587 0 40 JFAB O=C(Cn1nc2c3cc(-c4ccc(F)cc4)nn3ccn2c1=O)NCc1ccccc1Cl 38487194 HKCWXBLUWLQCGU-UHFFFAOYSA-N 450.861 2.920 0 40 JFAB CCOc1ccc(-n2ncc(C(=O)N3CCC[C@H]3C(=O)Nc3ccc(OC)cc3)c2C)nn1 40146717 DCGHHGYFQMRSJF-IBGZPJMESA-N 450.499 2.621 0 40 JFAB COc1cccc(-n2ccn3c(S[C@H](C)C(=O)Nc4ccc5c(c4)OCCO5)nnc3c2=O)c1 46047647 JWGQNDSMUOKIDI-CQSZACIVSA-N 479.518 2.779 0 40 JFAB CCCN(CC(=O)Nc1cc(C)nn1[C@H]1CCS(=O)(=O)C1)[C@@H]1CCCN(Cc2ccccc2)C1 68832569 SAUIGLCLUQXKFC-PKTZIBPZSA-N 487.670 2.866 0 40 JFAB O=C(CN1C(=O)COc2ccc(Cl)cc21)Nc1ccc2c(ccn2CCN2CCOCC2)c1 69978723 TXJMXSBTLOLOPA-UHFFFAOYSA-N 468.941 2.991 0 40 JFAB C[C@@H](NC(=O)c1cccc(S(=O)(=O)N2c3ccccc3C[C@H]2C)c1)c1ccc(S(N)(=O)=O)cc1 103322385 OCOKVTCGVFREKP-IAGOWNOFSA-N 499.614 2.965 0 40 JFAB COc1ccc(S(=O)(=O)NC(C)C)cc1NS(=O)(=O)c1ccc(SC)c(NC(C)=O)c1 222545737 BLOGIZRWEKNBEW-UHFFFAOYSA-N 487.625 2.863 0 40 JFAB CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 223532105 DKSHBWSCQVRTHZ-LJQANCHMSA-N 477.602 2.968 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 224119585 BJSQVLXKVAZLLZ-FQEVSTJZSA-N 467.538 2.674 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCc1ccccc1CN1CCCC1=O 224412976 MXKRIQMEDPIHPD-UHFFFAOYSA-N 499.633 2.851 0 40 JFAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C 225002354 IGNGMRRLDSAMIY-RBUKOAKNSA-N 492.617 2.771 0 40 JFAB CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 225441859 KOPKUOVXDVSGPN-HSZRJFAPSA-N 488.654 2.676 0 40 JFAB CCOC(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1Cl 225561208 LUIZEIGBAZZERH-UHFFFAOYSA-N 452.916 2.790 0 40 JFAB CCc1ccccc1N(CC(=O)N(Cc1ccc(OC)cc1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O 225671501 ZLFXCVPPJIRYNE-IBGZPJMESA-N 489.638 2.966 0 40 JFAB Cc1cc(Oc2ccc(C(N)=O)cc2)nc([C@H]2CCCCN2CC(=O)Nc2cnn(C)c2C)n1 257275005 NNOUFPUFVRMHQH-HXUWFJFHSA-N 463.542 2.884 0 40 JFAB COc1ccc(N(CC(=O)NC[C@H]2COc3ccccc3O2)S(=O)(=O)c2ccccc2)cc1 260910341 YATZEOOQKNBMMR-FQEVSTJZSA-N 468.531 2.847 0 40 JFAB O=C(O)CN1C(=O)N/C(=C/c2ccc(OCc3cccc(F)c3)c(I)c2)C1=O 408592576 MRIOQEXABJXVMC-OVCLIPMQSA-N 496.232 2.987 0 40 JFAB Cc1ccccc1NC(=O)COc1ccc(N2C[C@@H](C(=O)NC[C@@H]3CCCO3)CC2=O)cc1 408615802 SJVHZVZEZYDCNO-RXVVDRJESA-N 451.523 2.661 0 40 JFAB CSc1cccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCC(N)=O)cc3)C2=O)c1 409210489 KLWGXHALBZZQEO-MFOYZWKCSA-N 457.533 2.948 0 40 JFAB Cc1cccc(N2CCC(O)(CN3CC[C@H](O)[C@@](O)(COc4ccc(Cl)c(F)c4)C3)CC2)c1 585287209 KYQMWAGTWLNWDH-ZCYQVOJMSA-N 478.992 2.996 0 40 JFAB O=C(c1ccccc1)N1C[C@@H]2COCCN2C2(CN(Cc3ccc(OC(F)(F)F)cc3)C2)C1 604381284 GQEYDTFUKUCCOZ-HXUWFJFHSA-N 461.484 2.996 0 40 JFAB biogenic,in-vitro CN1CCN(C(=O)c2cnc(Nc3cccc([C@H]4CN(C(=O)OC(C)(C)C)CCO4)n3)s2)CC1 2037836252 WOLLASJRIFZHOH-QGZVFWFLSA-N 488.614 2.978 0 40 JFAB CCS(=O)(=O)Nc1ccc(C(=O)C[C@]2(O)C(=O)Nc3ccc(Br)cc32)cc1 2686341 FNPFKYOZSCGRPK-GOSISDBHSA-N 453.314 2.623 0 40 JFAB C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)Nc1ccc2ccccc2c1 5707438 XNTZVXIZBNJULD-GKVQRAMASA-N 458.562 2.844 0 40 JFAB COc1ccc(C(=O)OCC(=O)N[C@@H](C)C(C)C)cc1S(=O)(=O)N(C)Cc1ccccc1 8986685 LIERHECNTJRIAA-KRWDZBQOSA-N 462.568 2.833 0 40 JFAB COc1ccc(N2C(SCC(=O)OCc3ccccc3)=N[C@H]3CS(=O)(=O)C[C@H]32)cc1OC 9061137 DDYCEQSQWBKINM-ZWKOTPCHSA-N 476.576 2.522 0 40 JFAB COc1ccc(CCn2c(C)cn3c4c(=O)n(Cc5ccc(F)cc5)c(=O)n(C)c4nc23)cc1OC 9124153 RBWRIPQXPFQCMD-UHFFFAOYSA-N 491.523 2.905 0 40 JFAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(Cl)c(S(=O)(=O)N(C)C)c3)n2N)cc1 9373558 KJAPLTOIKFSEBB-UHFFFAOYSA-N 481.003 2.602 0 40 JFAB COc1ccc([C@@H]2CC(=C3C(=O)N(C)C(=O)N(C)C3=O)NN2C(=O)CNc2ccc(Cl)cc2)cc1 9488097 VTWCSHKCMHUPJK-IBGZPJMESA-N 497.939 2.543 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1c(-c2ccccc2)noc1C 9545608 WMGQOZCVKKEAAP-UHFFFAOYSA-N 457.508 2.932 0 40 JFAB COc1cc2c(cc1OC)[C@@H](C)N(C(=O)N[C@H]1CC(=O)N(c3ccc4c(c3)OCCO4)C1)CC2 9568819 VIKDFMYDPKSQKE-WBVHZDCISA-N 467.522 2.909 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)Nc2cccc(C)c2)cc1 9745520 KNAYFHYWUYMIJN-IBGZPJMESA-N 459.568 2.692 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)Nc2cccc(C)c2)cc1 9745528 KNAYFHYWUYMIJN-LJQANCHMSA-N 459.568 2.692 0 40 JFAB CCn1c(=O)c(C)nc2cc(C(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)CCCC5)CC3)ccc21 9789322 DYZWVNXFDWAEIB-UHFFFAOYSA-N 494.617 2.750 0 40 JFAB COc1ccc(CCC(=O)N2CCN(c3ncnc4c3nnn4Cc3ccccc3)CC2)cc1 9851856 FQNUGTJLHFZQRS-UHFFFAOYSA-N 457.538 2.560 0 40 JFAB Nc1c(C(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)c(=O)[nH]c(=O)n1C1CC1 9871724 JMPDHTOTBWQTDA-UHFFFAOYSA-N 472.530 2.948 0 40 JFAB COc1ccc(NC(=O)CSc2ccccc2C(=O)NCC(=O)N2CCCC2)cc1OC 10116686 MXBRCIZKRZCMHF-UHFFFAOYSA-N 457.552 2.787 0 40 JFAB Cc1ccc(NC(=O)CN2C[C@@H](C(=O)N3CCOCC3)Oc3ccccc32)cc1Br 12537024 IEWLRCHDUMLLDH-FQEVSTJZSA-N 474.355 2.822 0 40 JFAB CC(C)CCN(CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OC(C)C)C1CC1 12847610 VUESDMYGFNACMT-UHFFFAOYSA-N 467.632 2.944 0 40 JFAB Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)CN1C(=O)[C@@H](C)Oc2ccccc21 12860451 PDNVMLMPBFDXLA-CQSZACIVSA-N 460.328 2.969 0 40 JFAB COC(=O)C1CCN(C(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccc(C)cc2)CC1 13647048 SJKFAQDNGGKERN-UHFFFAOYSA-N 490.578 2.619 0 40 JFAB CC(C)C(=O)Nc1ccc(C(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCCO4)C2=O)cc1 14138305 DZXFJEIDTNYKRB-DEOSSOPVSA-N 451.479 2.702 0 40 JFAB Cc1ccc(OCC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c(Br)c1 14158003 DXTZQXGXYSOIJJ-UHFFFAOYSA-N 467.385 2.811 0 40 JFAB C[C@@H](OC(=O)c1cc2ccccc2o1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 14252874 BVNBZBYFOQJBCP-OAHLLOKOSA-N 458.492 2.638 0 40 JFAB O=C(c1ccc2c(=O)n3c(nc2c1)CCCCC3)N1CCN(Cc2ccc3c(c2)OCO3)CC1 20414521 ANFWCTMSMRWIJR-UHFFFAOYSA-N 460.534 2.810 0 40 JFAB C[C@H](OC(=O)CN1C(=O)N[C@](C)(CCc2ccccc2)C1=O)C(=O)Nc1ccc(N(C)C)cc1 22104674 LCGPIIVAPGPGHG-SSOJOUAXSA-N 466.538 2.566 0 40 JFAB CC(C)NC(=O)CSc1nnc(N2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)s1 23141833 JVAUTXMXINPRJR-UHFFFAOYSA-N 454.021 2.700 0 40 JFAB CC(=O)c1cc2c(cc1NC(=O)CSc1nnc(N3CCCC3)n1C[C@@H]1CCCO1)OCO2 23203366 CLEWESTZCKDZMU-HNNXBMFYSA-N 473.555 2.719 0 40 JFAB O=C(CNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccco1 24650298 LIPXDWAWLNOHHM-UHFFFAOYSA-N 475.954 2.557 0 40 JFAB Cc1cc(C)cc(-c2nnc(SCC(=O)N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)o2)c1 24967366 LPVADHXHQZWFFD-OAQYLSRUSA-N 494.573 2.956 0 40 JFAB Cc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4ccco4)CC3)nn2[C@@H]2CCS(=O)(=O)C2)cc1C 33325757 JKZDHBZHVBBOKR-HXUWFJFHSA-N 496.589 2.718 0 40 JFAB COc1ccc(-c2noc(Cn3c(=O)n(Cc4ccco4)c(=O)c4ccccc43)n2)c(OC)c1 38486490 BFSNWZCEQGURTG-UHFFFAOYSA-N 460.446 2.920 0 40 JFAB O=C(CSc1nnc(N2CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)s1)NCc1ccco1 38488234 NXVFXRUGORUURT-UHFFFAOYSA-N 496.618 2.912 0 40 JFAB CCN(CC)S(=O)(=O)c1cc(C(=O)N2CCC[C@H](C(=O)Nc3nncs3)C2)ccc1Cl 40151018 GTFASTVPRRWHEL-AWEZNQCLSA-N 486.019 2.713 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3cccc(C)c3)CC2)NC(=O)N[C@H]1c1ccccc1OC 67287501 DZOBABDCBKWZEQ-DEOSSOPVSA-N 464.566 2.997 0 40 JFAB CC[C@@]1(c2ccc(NC(=O)CCNS(=O)(=O)c3ccc4c(c3)CCCC4)cc2)CCC(=O)NC1=O 68755185 BIUFOPSFDBHZQY-SANMLTNESA-N 497.617 2.957 0 40 JFAB COc1ccc2nnc(CCCC(=O)NCCn3ccc4cc(Br)ccc43)n2n1 79477524 WQESKUFFOVXENQ-UHFFFAOYSA-N 457.332 2.989 0 40 JFAB COC(=O)c1ccccc1N1C(=O)[C@H]2[C@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O 101352030 VWQFHLSYXDDIMQ-XMODTWTHSA-N 465.893 2.558 0 40 JFAB CS(=O)(=O)N(CCCC(=O)NCCCc1ccc(F)cc1)c1ccc2c(c1)OCCO2 224982876 LQLNJHHZQKQUAM-UHFFFAOYSA-N 450.532 2.892 0 40 JFAB COC(=O)C1CCN(S(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)CC1 225734762 WNQAYLMFGAJHEP-UHFFFAOYSA-N 479.367 2.671 0 40 JFAB Cc1cc(NC(=O)[C@@H]2[C@@H]3C(=O)N(c4cccnc4)[C@@H](C(=O)NC4CCCCC4)[C@@]34C=C[C@@]2(C)O4)no1 231616570 PQVKFZZNNTYWGG-PHJZJKEYSA-N 491.548 2.511 0 40 JFAB CC(C)N1CCC(C(=O)N2CC[C@H](Oc3ccccc3)[C@@H](CC(=O)N3CCOCC3)C2)CC1 257292768 QMWZNVRBIISMDH-UPVQGACJSA-N 457.615 2.652 0 40 JFAB Cc1ccnn1CCC(=O)N1CCC[C@@](COc2ccc(F)cc2)(CC(=O)N2CCOCC2)C1 257317873 VLNZGJIYRRACGO-RUZDIDTESA-N 472.561 2.657 0 40 JFAB CC1CCN(c2cc(N3CCC[C@H](C)C3)nc(NC(=S)NCCN3CCOCC3)n2)CC1 260735336 GRIKCCQSBVRGMN-IBGZPJMESA-N 461.680 2.568 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc(CN4CCCC4=O)cc3)C2)cc1 260913029 ZQHYEGXJUBGOOL-QFIPXVFZSA-N 469.607 2.835 0 40 JFAB CC(C)(C)OC(=O)C[C@@H]1C[C@@H](CCNC(=O)c2c(-n3cnnn3)sc3c2CCC3)OC(C)(C)O1 524735734 VLEZSIBPMUAWAR-CABCVRRESA-N 491.614 2.974 0 40 JFAB COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)Nc1cccc([C@]2(C)NC(=O)NC2=O)c1 642613566 FKBZZUUXEJQDQX-MHZLTWQESA-N 498.495 2.798 0 40 JFAB CN(C)CCN1CCN(C(=O)CN2CCCCCOc3ccccc3Oc3ncccc3C2)CC1 643575510 JUGMJRRWPDFGTC-UHFFFAOYSA-N 481.641 2.944 0 40 JFAB COc1ccc(CN2[C@@H]3CN(C(=O)c4ccc(C(F)(F)F)cc4)C[C@@H]3OCCS2(=O)=O)cc1 1534645916 SZGGESGWMOAHIF-UXHICEINSA-N 484.496 2.769 0 40 JFAB COC(=O)C[C@H](c1ccc(-c2cc(C(=O)OC)cc(C(=O)OC)c2)o1)c1c(O)n(C)c(C)cc1=O 1547205982 LOWCRRHOWLUNDY-QGZVFWFLSA-N 483.473 2.928 0 40 JFAB CCS(=O)(=O)Nc1cccc(C(=O)C[C@]2(O)C(=O)Nc3ccc(Br)cc32)c1 6155178 MPFZHVAMDLETOS-GOSISDBHSA-N 453.314 2.623 0 40 JFAB COc1cc(C(=O)Nc2nnc(S(=O)(=O)N(C)c3ccccc3)s2)cc(OC)c1OC 8587935 AAEUXXDRCZWRGK-UHFFFAOYSA-N 464.525 2.641 0 40 JFAB CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)OCC(=O)Nc2cc(C)on2)cc1 8826183 RZILSSMSHJZUFM-UHFFFAOYSA-N 459.480 2.978 0 40 JFAB O=C(CN1CCC[C@@H]1c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 9050127 CTSACHHAQKNKLA-DRTMAPTHSA-N 497.617 2.740 0 40 JFAB CC(C)[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc2c(c1)OCCCO2 9050621 RBZCTFMHRJFNPR-HSZRJFAPSA-N 474.579 2.996 0 40 JFAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCC[C@H]3c3cccs3)CC2)cc1 9052102 DMZBMUOWSOQKHE-FQEVSTJZSA-N 461.609 2.621 0 40 JFAB CC1CCN(S(=O)(=O)c2ccc(NC(=O)c3nn(-c4ccccc4)ccc3=O)cc2)CC1 9129911 DINIMPIBQMMYNV-UHFFFAOYSA-N 452.536 2.905 0 40 JFAB CCOc1cc2c(cc1CNC(=O)C1CCN(C3=NS(=O)(=O)c4ccccc43)CC1)O[C@H](C)C2 9498160 RZEYNFUINGIBEV-MRXNPFEDSA-N 483.590 2.886 0 40 JFAB Cc1nc2scc(C)n2c(=O)c1S(=O)(=O)NCC1CCN(Cc2ccc(F)cc2)CC1 9606156 CPXKPOWBQACPCN-UHFFFAOYSA-N 464.588 2.702 0 40 JFAB CCCOc1c(Cl)cc(C(=O)OCC(=O)NN2C(=O)NC3(CCCCC3)C2=O)cc1OCC 9717564 MKJMAQCDHZBIEF-UHFFFAOYSA-N 481.933 2.970 0 40 JFAB COCCn1cnc2c1c(=O)n(Cc1ccc(Br)cc1)c(=O)n2Cc1ccccc1 9955219 RYCLKSWTTLSMLA-UHFFFAOYSA-N 469.339 2.865 0 40 JFAB Cn1ccnc1[C@](O)(CC(=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1)C(F)(F)F 12548280 TUWVUJNYVYOJNB-QGZVFWFLSA-N 465.398 2.713 0 40 JFAB Cc1cc(N2CCCC2)ccc1NC(=O)CN1CCN(S(=O)(=O)c2cccc(F)c2)CC1 12632146 WHFZQJPLUFGQBI-UHFFFAOYSA-N 460.575 2.679 0 40 JFAB COCCNC(=O)[C@@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12)C(C)C 12887434 HKUFPGQNVOMVRJ-FIXSFTCYSA-N 474.561 2.541 0 40 JFAB biogenic O=S(=O)(c1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1 13109861 CYURRLMINBOMPM-UHFFFAOYSA-N 453.344 2.828 0 40 JFAB O=C(O)c1ccccc1NS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1 13340740 WLRKOWNMVMFAJU-UHFFFAOYSA-N 490.515 2.758 0 40 JFAB CCOC(=O)c1cccc(NC(=O)CN(c2cc(OC)ccc2OC)S(C)(=O)=O)c1C 13670860 IXVQZRLAHGWKKL-UHFFFAOYSA-N 450.513 2.594 0 40 JFAB C[C@@H](C(=O)NCCSCc1ccccc1F)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 13672575 OSTNKLQMFIGJRS-HNNXBMFYSA-N 468.572 2.801 0 40 JFAB O=C(CCc1nc2ccccc2n(CCc2ccccc2)c1=O)N1CCN(c2ncccn2)CC1 13986233 WTRBLCLAYKSKKC-UHFFFAOYSA-N 468.561 2.711 0 40 JFAB Cn1c(=O)c2c(SC[C@@H](O)COCc3ccccc3Cl)nc(C(C)(C)C)nc2n(C)c1=O 15241553 OXPUQFMFLYTHOZ-AWEZNQCLSA-N 479.002 2.648 0 40 JFAB COC(=O)C[C@H](NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2)c1ccc(Br)cc1 15361859 XWJIGALADKSWAW-KRWDZBQOSA-N 467.341 2.917 0 40 JFAB O=C(COc1ccc(Cl)cc1Cl)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 16179471 NGVKZHLEEOOFGC-UHFFFAOYSA-N 453.351 2.786 0 40 JFAB O=C(NCCc1ccco1)C(=O)NC[C@@H](c1cccs1)S(=O)(=O)c1ccc(Cl)cc1 17169829 BINJJDOYRQVIHI-SFHVURJKSA-N 466.968 2.985 0 40 JFAB COCCNS(=O)(=O)c1ccc(OCC(=O)N[C@H](C)c2ccc(Br)cc2)cc1 20021119 UPECIWZKEZHJSM-CQSZACIVSA-N 471.373 2.630 0 40 JFAB CN(c1cccc(NC(=O)c2ccc(CS(=O)(=O)N3CCCCC3)cc2)c1)S(C)(=O)=O 20457537 LAESBVFZEBUZHD-UHFFFAOYSA-N 465.597 2.650 0 40 JFAB CCOc1ccc(CN2CCN(C(=O)c3cc(C)c(C)c(S(=O)(=O)N(C)C)c3)CC2)cc1 21476165 CKYLEKCFAMNEJR-UHFFFAOYSA-N 459.612 2.910 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(NC(=O)c3ccc(CSc4ncn[nH]4)cc3)CC2)cc1 22326314 ADKLLZUFXRCRTC-UHFFFAOYSA-N 487.607 2.689 0 40 JFAB Cc1c(C)c(C)c(S(=O)(=O)N2CCN(C(=O)[C@H](C)NC(=O)C(C)(C)C)CC2)c(C)c1C 22870521 NUDMDVBXSCUUIF-IBGZPJMESA-N 451.633 2.612 0 40 JFAB C[C@H](NS(=O)(=O)c1ccccc1F)C(=O)N1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1 23150828 NSKKLHBYKWCUNU-HNNXBMFYSA-N 489.491 2.736 0 40 JFAB CCOC(=O)C1=C(C)N([C@@H]2CCS(=O)(=O)C2)C(=O)N[C@H]1c1cccc(Br)c1 24985533 OTPPXGFIVKUAHY-ZBFHGGJFSA-N 457.346 2.540 0 40 JFAB CCOC(=O)C1=C(CN2CCN(Cc3cccnc3)CC2)N(CC)C(=O)N[C@H]1c1ccccc1 28631993 QTIVSCHQBLSOMG-DEOSSOPVSA-N 463.582 2.803 0 40 JFAB CS(=O)(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(Cl)cc3)cc2)CC1 32125060 DUEQETFPMPRXGK-UHFFFAOYSA-N 452.989 2.548 0 40 JFAB COc1ccc(S(=O)(=O)N(C)CCCC(=O)OCc2cc(=O)n3cc(Cl)ccc3n2)cc1 32893271 RJKSMCLAWXUVPE-UHFFFAOYSA-N 479.942 2.501 0 40 JFAB Cc1cc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)no1 35400078 LOJBIUXJOPJVNR-UHFFFAOYSA-N 466.869 2.600 0 40 JFAB CCc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@H]2N2CCN(c3cccc(Cl)c3)CC2)cc1 36597095 RSVDFOVDMKTOGL-YADHBBJMSA-N 483.055 2.664 0 40 JFAB CCN(C)Cc1cccc(CNC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)c1 48310090 MIMANFQAUPQZRP-RTBURBONSA-N 459.612 2.866 0 40 JFAB C[C@@H](NC(=O)C(=O)Nc1cccc(NC(=O)c2ccco2)c1)c1cccc(NS(C)(=O)=O)c1 58208727 NZMOEXGZRKOSON-CQSZACIVSA-N 470.507 2.719 0 40 JFAB CCCc1nc(C)c2c(=O)[nH]c(-c3cc(C(=O)CN4CCN(CC)CC4)ccc3OCC)nn12 65749019 XWSVFUHSNIIXMW-UHFFFAOYSA-N 466.586 2.564 0 40 JFAB in-vitro CCNC(=O)[C@@H]1CCCN(c2nc3ncn(CC(=O)Nc4cccc(C(C)C)c4)c(=O)c3s2)C1 67226345 IQGKZTRJBRBHHG-QGZVFWFLSA-N 482.610 2.968 0 40 JFAB C[C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)Cc3ccccc3)[C@@H](C)[C@@H]2[C@H]1O 67898919 HUXLCPYMVXFVOH-PHCNURHLSA-N 499.696 2.622 0 40 JFAB biogenic,in-vitro CC(=O)Oc1ccc(C(=O)[C@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3[C@H]3C=CC=NN32)cc1 101590096 GZBMHJWVHBUUCC-XRXFAXGQSA-N 463.877 2.862 0 40 JFAB COc1ccc(Cl)cc1NC(=O)[C@@H]1CC(=O)Nc2[nH]c(N3C[C@@H](C)C[C@@H](C)C3)nc(=O)c21 139073976 UYOVUKWBGPHMJY-MBNYWOFBSA-N 459.934 2.979 0 40 JFAB COC(=O)c1ccc(OC)c(NS(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)c1 223774957 BQYAZKGPYFORMH-UHFFFAOYSA-N 462.509 2.695 0 40 JFAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCc1ccc(OC)c(OC)c1 223788462 CZCKKXICFNJLAV-IBGZPJMESA-N 450.557 2.616 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 224207669 XFBAAPTUHJVLIK-QFIPXVFZSA-N 474.627 2.551 0 40 JFAB COCCCNC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O 224749493 FPHMLFRFENSJOK-CQSZACIVSA-N 469.510 2.524 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 224867796 WHBYRPZXVMBANC-HNNXBMFYSA-N 485.528 2.813 0 40 JFAB CC[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1)c1ccc(S(C)(=O)=O)cc1 225500942 OQLSMHHAHYGEPV-JOCHJYFZSA-N 494.635 2.767 0 40 JFAB Cc1cc(Nc2cc(N3CCN(C)CC3)nc(C[C@@H]3CCN(C(=O)CC(C)(C)C)C3)n2)[nH]n1 257242661 IDOQEPQKZZGFQZ-SFHVURJKSA-N 454.623 2.831 0 40 JFAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3ccc(OC)c(OC)c3)Oc3ccccc32)cc1 260841570 AIPFXVMRVVTIJQ-XMMPIXPASA-N 498.557 2.985 0 40 JFAB CC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)C[C@H](C(=O)Nc1ccc(N3CCOCC3)cc1)O2 260899995 RILDCEUKHCFEFM-JOCHJYFZSA-N 473.595 2.986 0 40 JFAB O=C(COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1)c1ccc(Br)cc1 409000335 VNLGZDLWTCFNBI-MSOLQXFVSA-N 462.296 2.947 0 40 JFAB Cc1c(CC(=O)N[C@H](Cc2c[nH]c3ccc(O)cc23)C(=O)O)c(=O)oc2c(C)c(O)ccc12 2132157 YXOYPTDLXBUUEB-LJQANCHMSA-N 450.447 2.657 0 40 JFAB biogenic CCOc1ccc(-c2nnn(CC(=O)N3CCN(c4ccc(F)cc4)CC3)n2)cc1OCC 4092891 FNFOAEHIEMEWAY-UHFFFAOYSA-N 454.506 2.625 0 40 JFAB CC(C)[C@@H](C(=O)NC1CCCCC1)N(C[C@@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1 4388824 RUVCSDIPXINFSD-REWPJTCUSA-N 497.633 2.585 0 40 JFAB CCCCCN(CC(=O)Nc1ccc2c(c1)OCCCO2)c1c(N)n(CCCC)c(=O)[nH]c1=O 8704836 IWYVODIJZMMNBL-UHFFFAOYSA-N 473.574 2.716 0 40 JFAB CCCCN1C(=O)NC(=O)[C@]2(Cc3c(nc4c(C)cccn4c3=O)N3CCc4ccccc4[C@@H]32)C1=O 9329627 GWQIMPQCXCGNOU-NFQMXDRXSA-N 485.544 2.528 0 40 JFAB COc1cc(SC)ccc1C(=O)OCC(=O)N(C1CCCCC1)[C@H]1CCS(=O)(=O)C1 9464184 SHFMMNACVDMKES-INIZCTEOSA-N 455.598 2.922 0 40 JFAB O=C(CS(=O)(=O)c1cn(CC(=O)N2CCCCC2)c2ccccc12)NCc1ccccc1 9519714 RFNLDMCQGBQZDU-UHFFFAOYSA-N 453.564 2.744 0 40 JFAB C[C@@H]1CCCCN1C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1 9562489 KATBRNRPPZHQQX-HXUWFJFHSA-N 485.606 2.755 0 40 JFAB Cn1c(=O)c2c(ncn2CC(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)s2)n(C)c1=O 9635252 XAXYXSZKRTZYRS-UHFFFAOYSA-N 472.530 2.863 0 40 JFAB C[C@H](Oc1ccccc1)C(=O)N1CCN(c2ncnc3c2nnn3-c2ccc(Cl)cc2)CC1 9849831 FOTZXFDYUFTRCT-INIZCTEOSA-N 463.929 2.980 0 40 JFAB Cc1cc(C)c(NC(=O)CNC(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)c(C)c1 9885591 JVSDNNJTSNTKOV-UHFFFAOYSA-N 468.579 2.528 0 40 JFAB CC(C)C(=O)N1CCN(Cn2nc3n(Cc4ccccc4)c(=O)c4ccccc4n3c2=S)CC1 12552312 QOLIDXXBICDAJY-UHFFFAOYSA-N 476.606 2.986 0 40 JFAB Cc1cc(C(=O)O[C@H](C)C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c(C)n1C1CC1 12904345 HHQMTMTXEHAFIV-QGZVFWFLSA-N 475.567 2.645 0 40 JFAB COc1ccc([C@@H](CNC(=O)CCNC(=O)c2ccc(Br)cc2)N2CCOCC2)cc1 12928563 WQAPVZGVTCZQHG-OAQYLSRUSA-N 490.398 2.767 0 40 JFAB CC(C)NS(=O)(=O)c1ccc(C(=O)Nc2ccccc2C(=O)NCC(=O)C(C)(C)C)cc1 12935194 VBLTWTFKSOZESI-UHFFFAOYSA-N 459.568 2.971 0 40 JFAB NS(=O)(=O)c1ccc(CNc2nc(CN3CCOCC3)nc3sc4c(c23)CCCC4)cc1 13134882 LIBAYVKIVQRCPZ-UHFFFAOYSA-N 473.624 2.662 0 40 JFAB COCCn1c(N)c(N(Cc2ccccc2)C(=O)/C=C/c2ccc(Cl)cc2)c(=O)[nH]c1=O 13149546 IQGMORPGOPFXJO-FMIVXFBMSA-N 454.914 2.665 0 40 JFAB COCCCNS(=O)(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(C)c(Cl)c3)C2)cc1 13568092 GSNJZKOFMCVBDK-MRXNPFEDSA-N 479.986 2.955 0 40 JFAB CN(C)S(=O)(=O)c1cccc(CN2C(=O)N[C@](C)(c3ccc(OC(F)F)cc3)C2=O)c1 16050880 OEYBCBUMKPZILL-HXUWFJFHSA-N 453.467 2.506 0 40 JFAB O=C(COc1ccc(S(=O)(=O)NC2CCCC2)cc1)N1CCN(c2ccc(F)cc2)CC1 16428076 OATWOUFPONUWDT-UHFFFAOYSA-N 461.559 2.774 0 40 JFAB COc1ccccc1CNC(=O)C(=O)NCC[C@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1 16689726 HONTWCQPXFGSIT-LJQANCHMSA-N 494.013 2.715 0 40 JFAB O=C(COc1ccc(Cl)cc1S(=O)(=O)N1CCCC1)N1CCN(c2ccc(F)cc2)CC1 19935418 ROHXXCUHUGZUGJ-UHFFFAOYSA-N 481.977 2.991 0 40 JFAB O=c1[nH]c2cc3c(cc2cc1CN(CCCN1CCOCC1)C(=S)NCc1ccccc1)OCO3 19940494 YIVQQVAADGNFCU-UHFFFAOYSA-N 494.617 2.856 0 40 JFAB COc1ccc(S(=O)(=O)N(C)CC(=O)N[C@H](C)c2ccc(Br)cc2)cc1OC 20013046 KUIYTAKHKXNQOL-CYBMUJFWSA-N 471.373 2.964 0 40 JFAB Cc1cc(O)c([C@@H](c2cccc(Cl)c2)N2CCN(CCO)CC2)c(=O)n1Cc1ccco1 22698190 MLSWQZHEXUQAKQ-HSZRJFAPSA-N 457.958 2.856 0 40 JFAB CN1CCN([C@H](CNS(=O)(=O)c2ccc(Br)cc2)c2ccc(F)cc2)CC1 22795096 MQSXAXIEVXXIAN-LJQANCHMSA-N 456.381 2.855 0 40 JFAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)cc1OCC 23058223 KPJCPSQIGOQSAJ-INIZCTEOSA-N 475.567 2.868 0 40 JFAB CCOc1cc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)ccc1OCc1cccnc1 23109177 QJBJFQVXGAPIIM-UHFFFAOYSA-N 455.536 2.679 0 40 JFAB COc1ccc(OC)c([C@H]2CCCN2CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1 23844485 SMBIZFZBXVYHLW-JOCHJYFZSA-N 467.566 2.914 0 40 JFAB O=C([C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1)N1CCN(Cc2nc3ccccc3s2)CC1 23957043 XUCFSAYREHEUGL-FQEVSTJZSA-N 488.610 2.933 0 40 JFAB O=C(Cn1c(=O)nc(-c2cccs2)c2nc(N3CCOCC3)sc21)NCc1ccccc1 32615602 DCGOLGOGVAHESA-UHFFFAOYSA-N 467.576 2.735 0 40 JFAB O=C(Nc1cccc(S(=O)(=O)N[C@@H]2CN3CCC2CC3)c1)c1ccc(OC(F)F)cc1 32937573 YOOTXJBPCZASRB-LJQANCHMSA-N 451.495 2.913 0 40 JFAB Cc1cccc(CN2CCC(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)c1 39772998 NVNYNSUWLBXCJB-UHFFFAOYSA-N 457.596 2.867 0 40 JFAB C[C@@H](NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)C(=O)OCc1cc(Cl)c2c(c1)OCCCO2 40024557 YKMFBQUAJNJQAV-CQSZACIVSA-N 496.969 2.613 0 40 JFAB Cc1cc(C)c(NC(=O)CS(=O)(=O)Cc2ccc(S(=O)(=O)N3CCCC3)o2)c(C)c1 40121933 IKKMLIRRTUELSA-UHFFFAOYSA-N 454.570 2.543 0 40 JFAB COc1ccc(CCNC(=O)Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3ccccc32)cc1OC 51357787 YQEHNXLEFSIRDW-UHFFFAOYSA-N 491.519 2.727 0 40 JFAB COC(=O)C1=C(CN2CCN(c3ccccc3Cl)CC2)NC(=O)N[C@@H]1c1ccc(OC)cc1 57478306 DASNBTDVLGSOLS-JOCHJYFZSA-N 470.957 2.952 0 40 JFAB O=C(CN1CCN(C(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)CC1)Nc1cccc(F)c1 62734773 BGVNKGABBZQBLV-UHFFFAOYSA-N 499.546 2.980 0 40 JFAB COC(=O)[C@@]1(c2ccccc2)N[C@@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]21 100422587 BYCNFUAPZHZIRN-FAWUNYRSSA-N 486.480 2.640 0 40 JFAB CC(=O)NC12C[C@@H]3C[C@@H](C1)CC(C(=O)O[C@@H](C)C(=O)Nc1c(C)n(C)n(-c4ccccc4)c1=O)(C3)C2 195530716 XVUABYHLXXNGDT-QSKHRJHFSA-N 494.592 2.830 0 40 JFAB O=C(O)CCCN1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5cccs5)[C@H]34)[C@@H]2C1=O 217631385 XEIVENHSMBTYFE-MUZYKCNOSA-N 476.601 2.836 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 222601439 WJGPKDLADBMNGU-QGZVFWFLSA-N 463.575 2.878 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 223088377 DLEDWVVRKFGIDL-HXUWFJFHSA-N 467.538 2.593 0 40 JFAB CN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)CN(Cc1ccccc1F)S(C)(=O)=O 223177399 UNWIKMPTUBBKBY-UHFFFAOYSA-N 466.922 2.949 0 40 JFAB CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 223473634 PLFKGXZHUSNWQO-QFIPXVFZSA-N 459.612 2.665 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O 223565044 UWLGNSNWYLIUGV-IBGZPJMESA-N 475.611 2.713 0 40 JFAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 224088219 HAZWQLQCTNKFMC-SFHVURJKSA-N 463.575 2.781 0 40 JFAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O 224106587 VKBBDNZMWVROHC-HXUWFJFHSA-N 472.567 2.676 0 40 JFAB CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 224475618 FUCHJNGOFMYZFO-HSZRJFAPSA-N 476.595 2.677 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 224727321 QBLQNIKRXXQOIL-KRWDZBQOSA-N 481.565 2.983 0 40 JFAB CCN(CC(=O)NCCSc1nc(-c2ccccc2)n[nH]1)S(=O)(=O)c1ccc(F)cc1 226056281 BXZQLVRRKGLHHN-UHFFFAOYSA-N 463.560 2.530 0 40 JFAB CN1CCN(C(=O)C[C@]2(COc3ccccc3)CCCN(S(=O)(=O)c3cccc(F)c3)C2)CC1 257244923 INIZUOSKYLANMF-RUZDIDTESA-N 489.613 2.840 0 40 JFAB Cc1ccccc1CN(C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C)[C@H](C)C(=O)NC(C)C 260737436 MGTYUMBRDMUDFK-LJQANCHMSA-N 492.617 2.689 0 40 JFAB CC[C@H](C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1cccc(C)c1)S(C)(=O)=O 260914957 BZAAWWGKVHFTIP-OXQOHEQNSA-N 452.598 2.821 0 40 JFAB COC(=O)CN1C(=S)N(c2ccc(OC)cc2)C(=O)/C1=C/c1cc(OC)c(OC)cc1OC 409056856 OPQXCBOWDLBUNP-YVLHZVERSA-N 472.519 2.869 0 40 JFAB Cc1cc(Br)c(NC(=O)CSc2nnc(CN3CCOCC3)n2C)cc1C 409200623 IQWRQAKUWFHBRP-UHFFFAOYSA-N 454.394 2.757 0 40 JFAB NC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)cc1 409392350 RLNPCLQXDJUPLB-UHFFFAOYSA-N 465.531 2.945 0 40 JFAB Cc1cc(C)cc(OC[C@@]2(O)CN(CC3(O)CCN(c4ccc(F)cc4)CC3)CC[C@@H]2O)c1 585285984 GELFTKSJSNLVGN-AHWVRZQESA-N 458.574 2.651 0 40 JFAB CC(C)C1=C2N=C3OC=CC=C[C@@]34OC[C@H]3O[C@@]4(OC3(C)C)N2[C@@H](Cc2ccccc2)C(=O)N1 2048391315 PZRCCRWGGJKTKC-GZLQHJCCSA-N 463.534 2.984 0 40 JFAB biogenic Cc1cc(NC(=O)[C@H]2[C@@H]3C(=O)N(c4cccnc4)[C@H](C(=O)NC4CCCCC4)[C@@]34C=C[C@]2(C)O4)no1 1380924 PQVKFZZNNTYWGG-OZAVXPJBSA-N 491.548 2.511 0 40 JFAB NS(=O)(=O)c1ccc(NC(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccccc2)cc1 2472294 NGWKXXKRVXABBY-XSFVSMFZSA-N 466.475 2.652 0 40 JFAB Cc1cccc(NS(=O)(=O)c2cc(NC(=O)CN3C(=O)NC4(CCCC4)C3=O)ccc2C)c1 8706575 ZTKYADDXHCGXMO-UHFFFAOYSA-N 470.551 2.907 0 40 JFAB COc1cc(/C=C/C(=O)Nc2nnc(SCC(=O)NC[C@@H]3CCCO3)s2)cc(OC)c1OC 8822268 GMBJGJBVZQJTTJ-UZYOAWRESA-N 494.595 2.603 0 40 JFAB CCCc1nnc(NC(=O)c2cn(CC)c3cc(N4CCN(C)CC4)c(F)cc3c2=O)s1 8995871 VLFZTKWMHNVSJB-UHFFFAOYSA-N 458.563 2.969 0 40 JFAB CCOC(=O)C1CCN(C(=O)[C@@H]2CCc3sc(NC(=O)c4ccc5c(c4)OCO5)nc32)CC1 9132403 JYDMVXMANOMJNG-OAHLLOKOSA-N 471.535 2.956 0 40 JFAB CCOC(=O)N[C@](Nc1sc2c(c1C(=O)OC)CCN(C)C2)(C(=O)OCC)C(F)(F)F 9348257 ZJCTUFXGYWLEGX-QGZVFWFLSA-N 467.466 2.502 0 40 JFAB COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N(C)C(C)C)cc2)cc1S(=O)(=O)N1CCCC1 9509312 XAGPSANYEKHISA-UHFFFAOYSA-N 495.623 2.761 0 40 JFAB NC(=O)c1c(NC(=O)CSc2nnc(N3CCOCC3)n2Cc2ccccc2)sc2c1CCC2 9513744 RVOBUJLQKSATRO-UHFFFAOYSA-N 498.634 2.543 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)CCCSc2nc3ccccc3[nH]2)CC1 9609174 YLMKCNNSXZMWJC-UHFFFAOYSA-N 463.585 2.573 0 40 JFAB Cc1ccc(-n2c(SCC(=O)c3c(N)n(C4CC4)c(=O)[nH]c3=O)nnc2-c2ccncc2)cc1C 9716293 GSCPIKSNKIHCFH-UHFFFAOYSA-N 489.561 2.688 0 40 JFAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1C(=O)N[C@]2(CCCC[C@H]2C)C1=O 9717136 INQDTEHUXGTBQM-NSYGIPOTSA-N 488.585 2.760 0 40 JFAB Cc1ccc(-n2nc(C)c(NC(=O)CN3C(=O)N[C@]4(CCOc5ccccc54)C3=O)c2C)cc1 9983360 CAYNFQNBSSIIIB-VWLOTQADSA-N 459.506 2.966 0 40 JFAB Cc1nn(C)c(C)c1CC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 10050409 DOJWTMIZOYQZRG-UHFFFAOYSA-N 478.924 2.785 0 40 JFAB COC(=O)C1=C(CS(=O)(=O)c2cc(OC)ccc2OC)NC(=O)N[C@H]1c1cccc(Cl)c1 10273357 OCPNSLIZMCVPJU-IBGZPJMESA-N 480.926 2.612 0 40 JFAB COC(=O)[C@]1(CCSC)N[C@H](c2ccc(O)c(OC)c2)[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]21 12497418 NXIQXVHLXVZLII-UWHHFBIGSA-N 484.574 2.824 0 40 JFAB Cc1ccc(-n2cnnc2SCC(=O)NN2C(=O)N[C@](C)(CCc3ccccc3)C2=O)c(C)c1 12543003 VVJSZUUREPPCCO-XMMPIXPASA-N 478.578 2.951 0 40 JFAB O=C(NC1CC1)[C@H](c1ccc(F)cc1)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 12747701 AIWCMYNTDXWJIM-FQEVSTJZSA-N 496.402 2.914 0 40 JFAB C[C@H](Sc1nnc(Cc2ccccc2)o1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 12769130 NXFGRCLPAILSBT-INIZCTEOSA-N 488.591 2.801 0 40 JFAB O=c1[nH]c(CN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)nc2ccc(Cl)cc12 12853106 IJMQUWJWWOKRLK-UHFFFAOYSA-N 497.802 2.846 0 40 JFAB Cc1ccc(-n2nnnc2SCC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1C 13400243 FPOYYMUBQNKDBW-LJQANCHMSA-N 450.524 2.665 0 40 JFAB C[C@@H](NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl)c1ccco1 19126704 JCJNNSRQIONOII-GFCCVEGCSA-N 491.349 2.642 0 40 JFAB COC(=O)c1c(C)nc2ccn(-c3ccc(S(N)(=O)=O)cc3)c(=O)c2c1-c1ccc(F)cc1 19819242 JXSJZPAAXKLAOG-UHFFFAOYSA-N 467.478 2.934 0 40 JFAB COc1ccc(CN(C)C(=O)CN2CCN(CC(=O)Nc3c(C)cccc3C)CC2)c(OC)c1OC 20810702 ZUUJPUASMFAILO-UHFFFAOYSA-N 498.624 2.544 0 40 JFAB Cc1cc(C)c(S(=O)(=O)N2CCN([C@@H]3CC(=O)N(c4c(C)cccc4C)C3=O)CC2)c(C)c1 21817676 GPVXVRLGDDNNDK-OAQYLSRUSA-N 469.607 2.867 0 40 JFAB Cc1nn(-c2ccccc2)c(C)c1CCC(=O)N1CCCN(S(=O)(=O)c2c(C)noc2C)CC1 22697247 SEZSALOUBVXAPT-UHFFFAOYSA-N 485.610 2.950 0 40 JFAB O=C(NC1CCN(C(=O)c2ccoc2)CC1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl 22900773 OUAFTHAAZHCPHP-UHFFFAOYSA-N 465.959 2.752 0 40 JFAB CN(C)S(=O)(=O)c1ccc(OCCN(c2nccs2)S(=O)(=O)c2ccccc2)cc1 24711778 ALIAYMBUNZUWAD-UHFFFAOYSA-N 467.594 2.668 0 40 JFAB CC(C)[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)O[C@@H](C)C(=O)N1c2ccccc2C[C@@H]1C 24843581 AWCHIGSETVHEJE-QYWGDWMGSA-N 469.563 2.659 0 40 JFAB O=C(Nc1cccc(S(=O)(=O)C2CCCC2)c1)c1ccccc1S(=O)(=O)N1CCOCC1 25140132 INRVNPIDOLTORH-UHFFFAOYSA-N 478.592 2.676 0 40 JFAB Cc1cc(O[C@H](C)C(=O)O[C@@H](CN2CCN(C)CC2)CN2C(=O)c3ccccc3C2=O)ccc1Cl 28293240 MKQQFVMCLBJMNI-QUCCMNQESA-N 499.995 2.871 0 40 JFAB C[C@H]1NC(C(=O)Nn2cnc3scc(-c4ccccc4)c3c2=O)=NN(c2ccccc2)C1=O 32803732 UJQSLZPJDWRZOL-CQSZACIVSA-N 458.503 2.534 0 40 JFAB COc1cc(NC(=O)N2CCN(c3cc(=O)n4nc(-c5ccco5)sc4n3)CC2)cc(OC)c1 32996202 VUNQRYCBPNMBFT-UHFFFAOYSA-N 482.522 2.782 0 40 JFAB Cc1ccc(-n2c(SCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)nnc2-c2ccccc2)cc1 33385833 VKXOWTKCOSFWJM-IBGZPJMESA-N 456.593 2.980 0 40 JFAB Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)N3CCN(CC(=O)N4CCCC4)CC3)c2n1 35336612 XURNXSIGRZKJRF-UHFFFAOYSA-N 465.381 2.995 0 40 JFAB CC(C)[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)O[C@@H](C)C(=O)N1c2ccccc2C[C@H]1C 36408763 AWCHIGSETVHEJE-VWKPWSFCSA-N 469.563 2.659 0 40 JFAB CN1CCN(S(=O)(=O)c2cccc(NC(=O)Cc3csc(Cc4ccccc4)n3)c2)CC1 48333450 WTSLTFPLVOKNNH-UHFFFAOYSA-N 470.620 2.851 0 40 JFAB CCOc1ccc([C@@H]2NC(=O)NC(CN3CCN(c4ccccc4)CC3)=C2C(=O)OC)cc1 57415369 PLWJOYQPDLGMME-QHCPKHFHSA-N 450.539 2.689 0 40 JFAB COc1ccc(OC)c(NC(=O)Cn2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)c3sccc32)c1 67673597 OLCWSLDHEGSMOZ-UHFFFAOYSA-N 495.513 2.658 0 40 JFAB CCOc1ccc(-c2noc(CN3N=N[C@@H]4C(=O)N(c5cccc(F)c5)C(=O)[C@H]43)n2)cc1OC 101272587 PKHHXOALSBVDOR-OALUTQOASA-N 466.429 2.776 0 40 JFAB O=S(=O)(c1ccccc1)[C@@H]1[C@H](S(=O)(=O)c2ccccc2)[C@@H]2C=C[C@]1(CO[C@@H]1CCCCO1)O2 104816416 OFBFJNHQORNRNK-ODTAKUCXSA-N 490.599 2.922 0 40 JFAB C[C@H]1Cc2ccccc2N1C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl 222830468 ZPPGTNHRFQYDPL-HNNXBMFYSA-N 450.944 2.718 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)cc1 223024193 IYSJZPIVCCSNMP-UHFFFAOYSA-N 495.608 2.622 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 223739607 ITDCCGGSJQIGCH-MRXNPFEDSA-N 451.976 2.659 0 40 JFAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccccc1F 224043262 KZSSCZBZHYASHJ-UHFFFAOYSA-N 483.587 2.795 0 40 JFAB CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 224063867 DWCFSLYWOIQGCI-HXUWFJFHSA-N 459.612 2.665 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O 224161832 SLIAYTASYVDSAW-QHCPKHFHSA-N 487.622 2.907 0 40 JFAB CC[C@@H](Oc1ccccc1OC)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224327674 SHJUSYNKYMLXJS-HXUWFJFHSA-N 462.568 2.832 0 40 JFAB CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 225446346 XRCVCMDXVACUOQ-QHCPKHFHSA-N 473.639 2.992 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 225450519 OZRPWZYTAPBSRM-MRXNPFEDSA-N 496.427 2.687 0 40 JFAB CC[C@H]1CCCCN1CCCNC(=O)C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1 225499284 BSBHCMGYLVLONP-FQEVSTJZSA-N 451.633 2.867 0 40 JFAB CCN(CC(=O)Nc1cccc(-c2nc(C)cc(=O)[nH]2)c1)S(=O)(=O)c1cc(F)ccc1OC 226076624 AHMSFVUTCKGVNX-UHFFFAOYSA-N 474.514 2.542 0 40 JFAB Cc1nn(C)cc1C(=O)N1CC[C@H](Oc2ccc(Cl)cc2)[C@@H](CC(=O)N2CCOCC2)C1 257200886 AFGLOZCGHBROAO-UWJYYQICSA-N 460.962 2.541 0 40 JFAB Cc1ccc(Cl)cc1N1CCN(C(=O)CN(Cc2ccc(F)cc2)S(C)(=O)=O)CC1 408623314 QAXBDJXQTKXHLI-UHFFFAOYSA-N 453.967 2.898 0 40 JFAB Cc1cccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 408667837 TUZVECKYZLIHGE-ZGJXEWGXSA-N 458.514 2.895 0 40 JFAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)CCCN(c2cccc(C)c2)S(C)(=O)=O)c1 408682357 XTJZUDOCYCNKIY-UHFFFAOYSA-N 462.524 2.753 0 40 JFAB O=C(O)COc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1 409359095 VTCMWDPZPZOQST-YBFXNURJSA-N 452.488 2.771 0 40 JFAB Cc1ccc(OCC2(O)CCN(Cc3ccc(OCCCN4CC(=O)NC4=O)cc3)CC2)cc1 585272951 LMKHZJYNFTYRHW-UHFFFAOYSA-N 467.566 2.722 0 40 JFAB CC(=O)N1CCCN(C)CCN(C(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)Cc2ccccc21 643554001 HTEHXBZLLKMIAL-VWLOTQADSA-N 498.649 2.557 0 40 JFAB Cc1ccc(OC[C@]2(O)CCCN(CC(=O)Nc3nc(C)c(C(=O)N(C)C)s3)C2)cc1C 2037916020 IAEVYEOYVVYXPM-QHCPKHFHSA-N 460.600 2.615 0 40 JFAB CC(=O)N1CCN(Cc2cccc(OCCN3CCCC3)c2)C[C@@](O)(COc2ccc(C)cc2)C1 2037940848 SJDMZTANWGPOOS-NDEPHWFRSA-N 481.637 2.944 0 40 JFAB O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)NCc1cccnc1 639858 SVUQGEJPOPJLMY-UHFFFAOYSA-N 457.483 2.504 0 40 JFAB CC(C)(C)NC(=O)[C@H]1N(c2cccnc2)C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3)[C@@]3(C)C=C[C@@]12O3 6545952 CXXRAQWRKZUDLF-IKOQJJOSSA-N 460.534 2.680 0 40 JFAB Cc1ccc(-n2c(SCC(=O)N3CCN(c4ncccn4)CC3)nnc2N2CCCCC2)cc1 8720362 FUCOGKNOOYJOJF-UHFFFAOYSA-N 478.626 2.797 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)o3)c(=O)n2[C@H]1c1ccc(F)cc1 8854799 FKLJLQVCSRTDRD-KZFLWGQDSA-N 455.511 2.596 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1CCC[C@H]1c1cccs1 9257891 WFQZJIRPRSBGEN-IBGZPJMESA-N 479.624 2.943 0 40 JFAB CN(C)S(=O)(=O)c1cccc(NC(=S)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c1 9373157 XUWJNDSXCZOAIL-UHFFFAOYSA-N 468.626 2.530 0 40 JFAB CNS(=O)(=O)Cc1ccc(CNC(=O)C2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1 9806642 QKPQLFQZRKOYED-UHFFFAOYSA-N 497.539 2.923 0 40 JFAB CCOC(=O)C1CCN(C(=O)Cc2csc(NS(=O)(=O)c3ccc(Cl)cc3)n2)CC1 9828493 QYEWCVODKLGKPU-UHFFFAOYSA-N 471.988 2.942 0 40 JFAB CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)[C@@H]1CC(=O)N(c3cccc(SC)c3)C1)n2CC 12556759 JMXGIWRNOVAWOS-OAHLLOKOSA-N 499.593 2.525 0 40 JFAB Cc1noc(C)c1COc1ccc(CC(=O)N2CCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1 12594506 NJKYMPKYTXCLQB-UHFFFAOYSA-N 488.566 2.551 0 40 JFAB COc1ccccc1C[C@@H](NC(C)=O)C(=O)NC1CCN(C(=O)Nc2ccc(C)cc2)CC1 13085252 GQZVHRBXWONFSZ-JOCHJYFZSA-N 452.555 2.864 0 40 JFAB Cc1ccc(CN(C)C(=O)COC(=O)/C=C/c2c(C)nn([C@H]3CCS(=O)(=O)C3)c2Cl)cc1 13097856 QIJYSZHAUVDWCS-BLGFXRMMSA-N 479.986 2.728 0 40 JFAB COCCNC(=O)[C@@H](c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1cccc(C)c1 13509356 QTDFXLDRJJADLP-XMMPIXPASA-N 458.522 2.672 0 40 JFAB COc1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1S(=O)(=O)Nc1ccc(F)c(Cl)c1 13683425 VQIJUISGVZZZCX-UHFFFAOYSA-N 476.935 2.991 0 40 JFAB Cc1ccc(N2C(=O)N(CC(=O)Nc3ccc(S(=O)(=O)N(C)C(C)C)cc3)C(=O)[C@H]2C)cc1 14164708 WPVDSBCINFZVQC-QGZVFWFLSA-N 472.567 2.820 0 40 JFAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)OCCCn1c(=O)[nH]c2ccccc21 16256768 YNCRWOBMEZDHKQ-UHFFFAOYSA-N 462.432 2.969 0 40 JFAB C[C@H](Sc1nnc(S[C@@H](C)C(=O)NC(=O)NC(C)(C)C)s1)C(=O)NC(=O)NC(C)(C)C 18519598 VOFVFUKWISTMEC-UWVGGRQHSA-N 490.677 2.748 0 40 JFAB O=C(NC[C@@H]1CCCO1)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 19868892 VRKKQTCNIYWXFP-SJORKVTESA-N 477.608 2.696 0 40 JFAB CC(C)C[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)O)C(=O)OCc1ccccc1 19892108 ISPBPVLFJJIJBT-QIJUGHKUSA-N 456.539 2.937 0 40 JFAB Cc1nccn1-c1ccccc1CNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 20460577 BDYSNUSEDYEYTL-UHFFFAOYSA-N 474.970 2.785 0 40 JFAB COc1ccc(Cl)cc1S(=O)(=O)NCCc1ccc(S(=O)(=O)N2CCCC2)cc1 22227930 GZNOYYQTNLSNEO-UHFFFAOYSA-N 458.989 2.654 0 40 JFAB COCCn1c(C)cc(O)c([C@@H](c2ccccn2)N2CCN(c3ccc(F)cc3)CC2)c1=O 22697844 PDLWIVFRZKQRTF-XMMPIXPASA-N 452.530 2.954 0 40 JFAB Nn1c(SCC(=O)N2CCN(C/C=C/c3ccccc3)CC2)nnc1-c1ccc(F)cc1 23018678 AZLGMLXHLLVLHJ-QPJJXVBHSA-N 452.559 2.748 0 40 JFAB CCCN(CC(=O)Nc1ccccc1OC)S(=O)(=O)c1cc(S(C)(=O)=O)ccc1Cl 23148476 CVPWKTWMSLIFOT-UHFFFAOYSA-N 474.988 2.792 0 40 JFAB Cc1ccc(CNC(=O)CSc2nc(C3CC3)nc3c2c(=O)[nH]c(=O)n3C2CC2)cc1F 23564098 RIUZYXWROSSPNJ-UHFFFAOYSA-N 455.515 2.548 0 40 JFAB Cc1ccc(NC(=O)[C@H](C)OC(=O)[C@H](C)NS(=O)(=O)c2ccc3c(c2)OCCCO3)c(C)c1 25733848 BZZFTWWSMQGJLU-IRXDYDNUSA-N 476.551 2.702 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(CCC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1 32724997 IMPZWGPIQRWQAG-JOCHJYFZSA-N 486.682 2.977 0 40 JFAB CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C(=O)Cc1cc(Cl)c2c(c1)OCCO2 32845770 QEAFHJMPHFZFOJ-UHFFFAOYSA-N 473.913 2.956 0 40 JFAB CCOc1ccc(C(=O)N[C@@H](C(=O)Nc2ccc(NC(=O)CN3CCOCC3)cc2)C(C)C)cc1 32893167 HDLMUMJSQUPPMV-XMMPIXPASA-N 482.581 2.749 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccn3)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1 33334332 LZYFSDVTGXBMRD-PZHBDVNGSA-N 463.559 2.981 0 40 JFAB Cn1cc([C@@H](C(=O)O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(C(=O)O)ccc21 36357522 VUMRFZAPTXSREQ-QFIPXVFZSA-N 451.479 2.549 0 40 JFAB COc1ccc(CNC(=O)Cn2nc3c4cc(-c5ccc(C)c(C)c5)nn4ccn3c2=O)cc1 38487231 ORBOFWCDWVZNKK-UHFFFAOYSA-N 456.506 2.753 0 40 JFAB COc1cc(C(=O)N2CCN(C(=O)c3ccc(S(=O)(=O)C(F)(F)F)cc3)CC2)ccc1C 40145819 RSXZBXQWVAHNPE-UHFFFAOYSA-N 470.469 2.895 0 40 JFAB 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9205872 AOJNCWHJINGIPL-ROUUACIJSA-N 482.562 2.591 0 40 JFAB Cc1ccc(NC(=O)[C@@H](C)Sc2nc(-c3cccs3)n[nH]2)cc1S(=O)(=O)N1CCOCC1 9387094 URKGPABLZSIDRT-CQSZACIVSA-N 493.636 2.982 0 40 JFAB COc1ccc(C(=O)OCC(=O)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)cc1S(=O)(=O)N1CCOCC1 9403298 UJWCJBCHMLYIRZ-YFVAEKQCSA-N 497.610 2.877 0 40 JFAB C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)[C@@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)cc2)C1 9493365 TYVAMRYRGNHRDC-QZTJIDSGSA-N 499.589 2.870 0 40 JFAB CC(=O)c1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCCC3)c3ccccc23)cc1 9519647 IZAYDWWHKDCRMW-UHFFFAOYSA-N 467.547 2.879 0 40 JFAB Cc1nc(-c2cccc(NS(=O)(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)c2)cs1 9672308 JWEJVXWAWYEZKV-UHFFFAOYSA-N 479.605 2.940 0 40 JFAB CCCn1c(N)c(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)c(=O)[nH]c1=O 9874394 IRNXGOJFDIBXOW-UHFFFAOYSA-N 465.539 2.579 0 40 JFAB CC(=O)c1ccc(NC(=O)CNc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)cc1 10036363 BIAKSPLXKWBFBJ-UHFFFAOYSA-N 486.594 2.561 0 40 JFAB COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1cc(Cl)ccc1Cl 11997884 SXBYBLZZEWZSPW-UHFFFAOYSA-N 465.336 2.869 0 40 JFAB COCCNC(=O)CSc1ccccc1C(=O)O[C@H](C(=O)NC1CC1)c1ccc(F)cc1 12240629 MFPHHBNKCYIAME-NRFANRHFSA-N 460.527 2.857 0 40 JFAB Cc1ccn2c(=O)cc(COC(=O)[C@@H]3CS[C@@]4(c5ccc(F)cc5)CCC(=O)N34)nc2c1 12684711 SGPMCJROSFVFQG-FDDCHVKYSA-N 453.495 2.776 0 40 JFAB O=S(=O)(c1cccc(Cl)c1)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1 12765349 NCAUTOFZTICYMK-UHFFFAOYSA-N 454.943 2.980 0 40 JFAB CCOc1ccc(NC(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)cc1OCC 12877226 SVPLIXCMOBNFNH-UHFFFAOYSA-N 454.570 2.748 0 40 JFAB COCCN(C(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)[C@@H]1CCS(=O)(=O)C1 12923822 CFLZJUNVZVQDDF-MRXNPFEDSA-N 489.623 2.516 0 40 JFAB Cc1nn(CN2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)c(=O)c2ccccc12 12944436 VMHWGDJANGEGGZ-UHFFFAOYSA-N 482.484 2.568 0 40 JFAB Cn1c(N2CCN(C(=O)COc3ccc(F)cc3)CC2)nc2sc3c(c2c1=O)CCCC3 13692578 WFOINNPFQQADDP-UHFFFAOYSA-N 456.543 2.741 0 40 JFAB COc1cc(C(=O)N[C@@]2(C(F)(F)F)N=C(O)N(CCc3ccc(F)cc3)C2=O)cc(OC)c1OC 13759132 UCGHYISTJIVIMV-OAQYLSRUSA-N 499.417 2.839 0 40 JFAB O=C(COc1ccccc1C(=O)NCCN1CCOCC1)Nc1ccc(Br)cc1 14254090 WIEDJWCYDWYFAT-UHFFFAOYSA-N 462.344 2.529 0 40 JFAB COc1ccc(NC(=O)[C@@H](C)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1OC 14921522 IVUJNUIFFVYVLL-GOSISDBHSA-N 461.584 2.654 0 40 JFAB CC(=O)c1cc2c(cc1NC(=O)CSc1nc3c(-c4ccc(F)cc4)cnn3c(=O)[nH]1)OCO2 15107333 NAAITOMDISXSRA-UHFFFAOYSA-N 481.465 2.886 0 40 JFAB CCCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)n1 16753822 UMMAPTFQIZJBDZ-UHFFFAOYSA-N 474.973 2.579 0 40 JFAB COc1ccc(Br)c(C(=O)N2C[C@@H](C(=O)N3CCOCC3)Oc3ccccc32)c1 16964535 HFVGLLISFBYMPL-IBGZPJMESA-N 461.312 2.724 0 40 JFAB COc1ccc([C@@H]2C(C(N)=O)=C(C)Nc3nc(-c4cc(OC)c(OC)c(OC)c4)nn32)cc1OC 17243375 VCYDMHOWBGFDRK-HXUWFJFHSA-N 481.509 2.762 0 40 JFAB COc1ccc(OC)c([C@@H](c2nnnn2C[C@@H]2CCCO2)N2CCN(C3CCCC3)CC2)c1 19367033 LXSCLYNNJHAHHH-REWPJTCUSA-N 456.591 2.519 0 40 JFAB Nc1nc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)nc(Nc2ccc(Cl)cc2)n1 19944553 INAJTWPRGOKTFE-UHFFFAOYSA-N 453.934 2.897 0 40 JFAB CSc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 20020635 IVWUBELSLAPGOZ-MRXNPFEDSA-N 450.582 2.686 0 40 JFAB CCOc1ccccc1N1CCN(C(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)CC1 20896095 FFZVSWSBYQHFGC-UHFFFAOYSA-N 486.638 2.898 0 40 JFAB COc1cc(C(=O)N2CCN(c3cccc(C)c3C)CC2)c(N(C)S(C)(=O)=O)cc1OC 22251443 MNUMZAISCNDKEG-UHFFFAOYSA-N 461.584 2.679 0 40 JFAB COc1ccc(-c2noc(-c3cccn(CC(=O)Nc4ccc5c(c4)OCO5)c3=O)n2)cc1OC 23125894 GUPBUXLBXZKUCB-UHFFFAOYSA-N 476.445 2.950 0 40 JFAB O=c1ccc(-c2ccccc2)nn1CCN1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 23141281 TUKFDGLXPZDYBA-UHFFFAOYSA-N 492.523 2.936 0 40 JFAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CC(=O)OCCCCN1C(=O)c2ccccc2C1=O 23214908 SPXHGUVAIMMIDS-UHFFFAOYSA-N 475.427 2.922 0 40 JFAB CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)[C@@H]1CC(=O)N(c3ccc(C)c(F)c3)C1)n2CCC 26449206 HLVQTKKVAVAEOU-MRXNPFEDSA-N 499.543 2.640 0 40 JFAB Cc1cc(CN2CCN(CCC(=O)Nc3cc(S(=O)(=O)N4CCCC4)ccc3Cl)CC2)on1 28892427 SUJQOOBPIGXNGU-UHFFFAOYSA-N 496.033 2.567 0 40 JFAB CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)CN1C(=O)N[C@@]2(C[C@H](C)CC(C)(C)C2)C1=O 29231891 IMIAAOHKFLJNKC-VOIUYBSRSA-N 458.559 2.619 0 40 JFAB CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)c2cccc(S(=O)(=O)NCC(F)(F)F)c2)cc1 32708105 MSDCMSZKFKFGIO-LBPRGKRZSA-N 487.456 2.670 0 40 JFAB Cc1cccc2c(=O)n(CCCC(=O)O[C@H](C)C(=O)c3ccc(NS(C)(=O)=O)cc3)cnc12 32850637 UNPHRGNTWVIJQJ-MRXNPFEDSA-N 471.535 2.671 0 40 JFAB CC(C)C[C@H](C(=O)Nc1nc(-c2c[nH]c(C(N)=O)c2)cs1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 39554917 SFOQRBIETOXIGZ-JKIFEVAISA-N 455.540 2.542 0 40 JFAB CCOC(=O)c1sc(NC(=O)N2CCCC[C@@H]2CCNS(C)(=O)=O)c(C(=O)OCC)c1C 40151589 QAVORQCHVWWROF-CQSZACIVSA-N 489.616 2.736 0 40 JFAB CCCn1nc(C(=O)OCC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)c2ccccc2c1=O 48286259 OWYXCTFVJGXTJD-UHFFFAOYSA-N 476.533 2.841 0 40 JFAB Cc1cccc(-c2noc(-c3cccn4c(=O)n(Cc5cc(=O)n6ccccc6n5)nc34)n2)c1 49006633 NJXSGMVPWBYFAL-UHFFFAOYSA-N 451.446 2.578 0 40 JFAB Cc1cc(C)n(CC(=O)Nc2ccc3c(c2)OCCO3)c(=O)c1S(=O)(=O)c1ccccc1 49421548 PIIQFAAARPZQGT-UHFFFAOYSA-N 454.504 2.708 0 40 JFAB COC(=O)C1=C(CN2CCN(c3ccccc3Cl)CC2)NC(=O)N[C@H]1c1cccc(OC)c1 57414647 JEIDATHPSPVIKC-QFIPXVFZSA-N 470.957 2.952 0 40 JFAB COc1ccc([C@@H](C)NC(=O)CSc2cc(-n3ccc(C(=O)NC4CC4)n3)ncn2)cc1 57522426 BPKZKWOSJVGILK-CQSZACIVSA-N 452.540 2.533 0 40 JFAB O=C(Cn1c(=O)n(Cc2cccc(Cl)c2)c(=O)c2ccccc21)NCc1ccc2c(c1)OCO2 67689467 VPIKBMUVBWJBLT-UHFFFAOYSA-N 477.904 2.910 0 40 JFAB C[C@H](Cn1cccn1)N(CC(=O)N1CCC(c2ccccc2)=N1)CC(=O)N1CCC(c2ccccc2)=N1 69438641 KJRYQVGFQPVKCP-JOCHJYFZSA-N 497.603 2.847 0 40 JFAB COc1ccc(CN2C(=O)CO[C@H](c3ccc(NC(=O)C4CCOCC4)cc3)[C@H]2CO)cc1 72321354 UGQWQVSJHOEVCY-ISKFKSNPSA-N 454.523 2.521 0 40 JFAB biogenic,in-vitro COc1ccc(N2C(=O)C[C@@H](N3CCN(Cc4ccc(Br)s4)CC3)C2=O)cc1OC 96924935 NBUHGNQVEJZPJK-MRXNPFEDSA-N 494.411 2.978 0 40 JFAB CC(C)(C)c1cc(NC(=O)COC(=O)CN2C(=O)[C@H]3CCCC[C@H]3C2=O)n(-c2ccccc2)n1 102591810 ZZFVXRZURWQMIB-HDICACEKSA-N 466.538 2.827 0 40 JFAB CC(=O)c1cc(NC(=O)CSC(=S)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc2c1OCO2 113480693 LDAMYPAOQXIIIH-HUUCEWRRSA-N 485.587 2.856 0 40 JFAB Cc1cccc(NC(=O)CCN2C(=O)[C@@H]3[C@@H]4C[C@@H]([C@@H]5Sc6[nH]c(=O)sc6C=C54)[C@@H]3C2=O)c1 170612646 HLKYYESPTLHTQY-JKJJVEFESA-N 467.572 2.882 0 40 JFAB COc1ccc([C@H](C)NC(=O)CCc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)cc1 222845864 ZZSXDKBNHJOSKF-KRWDZBQOSA-N 462.568 2.535 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 223785194 FRPMEYFYGGBNMZ-GOSISDBHSA-N 463.575 2.762 0 40 JFAB COc1cccc(N(CCCC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)c1 223883312 JBBOTZRDEROEPS-INIZCTEOSA-N 468.597 2.522 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 224196514 HFUBWRJUQJNGCI-QFIPXVFZSA-N 475.611 2.713 0 40 JFAB CC(C)CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 224499786 LRXMWYWBPFVIPM-IBGZPJMESA-N 477.602 2.824 0 40 JFAB CCn1c(=O)sc2cc(S(=O)(=O)N(C)Cc3nc(-c4cccc(OC)c4)no3)ccc21 225699980 CKPSMUCQNNSCGD-UHFFFAOYSA-N 460.537 2.962 0 40 JFAB CCOC(=O)Cc1ccc(NC(=O)CN(CC)S(=O)(=O)c2cc(F)ccc2OC)cc1 226069856 CBEROPPDDDIDAC-UHFFFAOYSA-N 452.504 2.589 0 40 JFAB CN(C)C(=O)c1cnn2c([C@H]3CCCCN3C(=O)CN3C(=O)COc4ccc(Cl)cc43)ccnc12 257261264 LGLVUNDYYWCVDD-QGZVFWFLSA-N 496.955 2.564 0 40 JFAB CN(C[C@@]1(O)CCN(c2cccc3nccn23)C1)C(=O)c1ccc(OCCN2CCCCC2)cc1 257264460 LUMKRMWSJDVMPG-MHZLTWQESA-N 477.609 2.912 0 40 JFAB COc1ccc(CCNC(=O)[C@@H]2CN(C)C[C@@H]2c2ccc(CNC3CCOCC3)cc2)cc1 257302684 SDVUDHOSBUTPRT-CLJLJLNGSA-N 451.611 2.968 0 40 JFAB COc1cccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1 260882203 IPSWIDXTDMHYGS-HXUWFJFHSA-N 489.638 2.959 0 40 JFAB O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)NC[C@H]1COc2ccccc2O1 260895128 GXNFXZUGPPNGLY-IBGZPJMESA-N 456.495 2.977 0 40 JFAB COC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2cc(OC)ccc2OC)C1 408553757 QKKLCLRDWJXSNI-HNNXBMFYSA-N 462.524 2.530 0 40 JFAB C[C@@H](CCc1ccccc1)NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl 408589170 DUKQNYRVUKWISZ-KRWDZBQOSA-N 466.987 2.877 0 40 JFAB Cc1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1OCC(=O)NCCCn1ccnc1 408636181 WZVQXPWNRXOVLP-UHFFFAOYSA-N 468.579 2.918 0 40 JFAB O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2Cl)C1)Nc1ccc(Br)cc1 408672420 WNNLCMRHEUWVSS-GFCCVEGCSA-N 494.729 2.778 0 40 JFAB C[C@H](NC(=O)CCc1ccc2c(c1)CN(Cc1ccccc1)CC(=O)NCCCCCO2)C(=O)O 643577149 FAVQQUMJOJFIFD-FQEVSTJZSA-N 481.593 2.890 0 40 JFAB CCc1ccc(O[C@@H](C)C(=O)N2CCN(C(=O)c3cc(Cn4cc(C)cn4)on3)CC2)cc1 1629027172 HMSFCDSZMWDCOP-SFHVURJKSA-N 451.527 2.542 0 40 JFAB O=C1CN2CCN(S(=O)(=O)C3CCCCC3)C[C@@H]2COc2ccc(-c3cccnc3F)cc2N1 1772594586 NTJBUULSFPOMHT-GOSISDBHSA-N 488.585 2.867 0 40 JFAB O=C(C[S@](=O)CC(=O)N(CC(=O)NC1CCCC1)C1CCCCC1)Nc1ccc(F)cc1 4399793 RECBXVVQGFCOFQ-JGCGQSQUSA-N 465.591 2.733 0 40 JFAB COCCNC(=O)[C@H](c1ccc(C)o1)N(Cc1ccc(OC)cc1)C(=O)Cn1nnc2ccccc21 4411530 QGPFHOMUYPRZKL-VWLOTQADSA-N 491.548 2.874 0 40 JFAB COc1ccc(CN(C(=O)c2cc3ccccc3oc2=O)[C@@H]2CCS(=O)(=O)C2)cc1OC 8590126 DKEWUQMSPVQPBL-QGZVFWFLSA-N 457.504 2.640 0 40 JFAB Cc1ccc(-n2nnnc2S[C@H](C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)cc1 8876612 VLEGFDIDPWXRPJ-LLVKDONJSA-N 450.446 2.624 0 40 JFAB CC1(C)CCc2c(cc(OCC(=O)N3CCC(C(N)=O)CC3)c3c4c(c(=O)oc23)CCCC4)O1 8878978 ABMGWIFAIBHBAW-UHFFFAOYSA-N 468.550 2.878 0 40 JFAB biogenic CCOC(=O)c1c(NC(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCO4)C2=O)sc(C)c1CC 9092723 TWFGNYCXZMMHOK-QHCPKHFHSA-N 487.534 2.930 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2cc(C)ccc2C)S(C)(=O)=O)cc1 9601292 WDEHVNNFGRTSAQ-UHFFFAOYSA-N 467.613 2.739 0 40 JFAB O=C1COc2ccc(C(=O)COC(=O)CCCN3C(=O)c4cccc5cccc(c45)C3=O)cc2N1 9662184 PMPCFHQJKAQHSD-UHFFFAOYSA-N 472.453 2.973 0 40 JFAB CCc1ccc(N(CC(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)S(C)(=O)=O)cc1 9667745 LEKRCFXFTBSFCK-IBGZPJMESA-N 459.568 2.563 0 40 JFAB Cc1cccc(Cn2c(N3CCN(CCCc4ccccc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)c1 9714241 JEDJQWSPRBRPBO-UHFFFAOYSA-N 472.593 2.535 0 40 JFAB Cc1cc(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)Nc2ccc(F)cc2)ccc1F 9748452 QOFOEYIQZQDXQF-SFHVURJKSA-N 465.522 2.961 0 40 JFAB O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NCc1ccc(C(=O)N2CCCCC2)cc1 9867997 VCQLJHVMXJQVSY-UHFFFAOYSA-N 499.633 2.583 0 40 JFAB COc1ccc(CNC(=O)CSC(Nc2ccc(C)cc2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9974317 OHWOLASFXWBMIW-UHFFFAOYSA-N 482.562 2.727 0 40 JFAB COc1ccc(F)cc1S(=O)(=O)N1CCC(C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1 10323828 ASVFLVIWORELDA-UHFFFAOYSA-N 479.549 2.723 0 40 JFAB O=C(c1ccc(=O)n(Cc2ccccc2Cl)c1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 10443619 BOYSOIMNMJDQKW-UHFFFAOYSA-N 489.956 2.836 0 40 JFAB O=C(c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1)N1CCN(c2nccs2)CC1 10504024 SBAVUVPRLDBXCD-UHFFFAOYSA-N 472.548 2.635 0 40 JFAB O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)N1CCN(c2ncccn2)CC1 11020014 NYXNVVGZXPLEBH-UHFFFAOYSA-N 461.551 2.817 0 40 JFAB Cc1nn2c(NC(=O)CSc3nnc(-c4ccncc4)n3-c3ccccc3)csc2nc1=O 12324220 MZVGOBMHQYHEFF-UHFFFAOYSA-N 476.547 2.833 0 40 JFAB O=C(c1ccc2ncsc2c1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 12681905 QPOSDLGRNOBDGE-UHFFFAOYSA-N 459.549 2.604 0 40 JFAB CCOc1ccc(NC(=O)CN(C)Cc2ccc3c(c2)OCO3)cc1S(=O)(=O)N(CC)CC 12807126 BEKQSOOFZWDVMC-UHFFFAOYSA-N 477.583 2.915 0 40 JFAB COc1ccccc1NC(=O)CNc1cc(S(=O)(=O)N2CCOCC2)ccc1OC(C)C 13039836 PAHFYBZBGWHSKD-UHFFFAOYSA-N 463.556 2.554 0 40 JFAB O=C(CSc1nc2cc(C(=O)O)ccc2c(=O)n1Cc1ccccc1)NCC(F)(F)F 13044872 ILFQICLRTROUGN-UHFFFAOYSA-N 451.426 2.914 0 40 JFAB CNC(=O)c1ccc(CN(C)C(=O)/C=C/c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1 14171364 WLFXVYNKLDLOFT-NTEUORMPSA-N 467.547 2.790 0 40 JFAB CCCCn1c(=O)n(CC(=O)Nc2ccc(C(F)(F)F)cc2)c(=O)c2c1nc(CO)n2CCC 14354630 YJWZSGQKGGBCMO-UHFFFAOYSA-N 481.475 2.720 0 40 JFAB COc1ccc(C(=O)NC[C@@H](Cc2ccccc2)N(C)C)cc1S(=O)(=O)NC1CCCC1 17793941 LJXQVJMMWLLIPI-OAQYLSRUSA-N 459.612 2.819 0 40 JFAB COc1ccc(CN(C)C(=O)C2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cc1 18823946 KZKBUWWVEGVLOG-UHFFFAOYSA-N 462.568 2.772 0 40 JFAB O=C(CN1CCN([C@H](C(=O)O)c2c(-c3ccccc3)[nH]c3ccccc23)CC1)NC[C@@H]1CCCO1 20730661 LVQGZOVBNTVDFH-FNZWTVRRSA-N 476.577 2.873 0 40 JFAB CCOc1ccc(NC(=O)COc2ccc(Cl)cc2S(=O)(=O)N2CCOCC2)cc1 22250121 FMYTVWLCXKUUJO-UHFFFAOYSA-N 454.932 2.777 0 40 JFAB CN1CCN([C@@H](CNS(=O)(=O)c2ccc(F)c(C(F)(F)F)c2)c2ccc3c(c2)OCO3)CC1 22798304 CNXRPMVJCDPWBA-SFHVURJKSA-N 489.491 2.840 0 40 JFAB O=C(NCC1(N2CCOCC2)CCCCC1)c1ccc(Cl)c(S(=O)(=O)NC2CC2)c1 23730980 CVZRUWRTZJYJFG-UHFFFAOYSA-N 456.008 2.546 0 40 JFAB COc1ccc(-n2c(S[C@@H](CN3CCOCC3)CN3CCCC3=O)nc3ccccc3c2=O)cc1 24978527 UVXZRHBEVMQQQE-NRFANRHFSA-N 494.617 2.810 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)CCS(=O)(=O)c2ccccc2)c1 25400403 BEHRXTIHNDVUCI-UHFFFAOYSA-N 454.570 2.528 0 40 JFAB CCOc1ccc(NC(=O)CSc2nnc3nc(O)c(Cc4ccc(OC)cc4)nn23)cc1 27300191 DJTHZXJRKRNSBJ-UHFFFAOYSA-N 466.523 2.954 0 40 JFAB COc1ccc(CCN2C[C@@H](C(=O)O[C@H](C)C(=O)Nc3ccc(NC(C)=O)cc3)CC2=O)cc1OC 32957311 QBVUHZHEJVCIJP-APWZRJJASA-N 497.548 2.624 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)[C@@H](C)NC(=O)C34CC5CC(CC(C5)C3)C4)CC2)c1 33029032 RMUPMTRFBGNING-MWMKELGTSA-N 487.666 2.857 0 40 JFAB CCN1CCN(C(=O)c2nnc3c(-c4ccc(Br)cc4)c(COC)nn3c2C)CC1 40372551 QSJCKCOPBAEIOY-UHFFFAOYSA-N 473.375 2.786 0 40 JFAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCN(C[C@@H]2CCCO2)CC1 49586898 VWXCGXZVTUHBSJ-FQTAANOTSA-N 461.628 2.588 0 40 JFAB COC(=O)c1ccccc1NC(=O)CSc1nc2[nH]ncc2c(=O)n1-c1ccc(F)c(F)c1 51316791 DWVDTKZXSCGFBF-UHFFFAOYSA-N 471.445 2.904 0 40 JFAB O=C(CN1C(=O)N[C@](c2ccccc2)(C(F)(F)F)C1=O)NC(=O)NC12CC3CC(CC(C3)C1)C2 62620781 XRJXBTHGHYMCKH-HGYUOFABSA-N 478.471 2.791 0 40 JFAB COC(=O)c1nc(NC(=O)Cn2cnc3ccccc3c2=O)sc1-c1ccc(OC)cc1 72405599 FLGDKNJNMBRRHQ-UHFFFAOYSA-N 450.476 2.954 0 40 JFAB Cn1c(CN2CCCCC2)cc(=O)c(O)c1CN1CCN(c2ccc(C(F)(F)F)cn2)CC1 79481567 PHBSIHXMXQEWGN-UHFFFAOYSA-N 465.520 2.813 0 40 JFAB O=C(COC(=O)c1ccc(CN2C(=O)CNC2=O)cc1)/N=c1\sccn1Cc1ccccc1Cl 102907447 VEWAJXSGLMGHTH-RWEWTDSWSA-N 498.948 2.587 0 40 JFAB O=C(O)CCCCCN1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5cccnc5)[C@@H]34)[C@@H]2C1=O 217610510 VODJFQRTEAQHSN-KCEBMORISA-N 499.614 2.950 0 40 JFAB COC(=O)c1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)cc1 223165780 UYIBWZMJSBJVQO-RPWUZVMVSA-N 491.617 2.964 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 223219968 HRCYPOIPGRVQMM-LJQANCHMSA-N 487.956 2.938 0 40 JFAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCc3ccc(OC)c(OC)c3)Oc3ccccc32)cc1 224515230 AIPFXVMRVVTIJQ-DEOSSOPVSA-N 498.557 2.985 0 40 JFAB CCn1c(=O)sc2cc(S(=O)(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)ccc21 225691902 QJSLSJRCOIXYPE-UHFFFAOYSA-N 467.594 2.668 0 40 JFAB CC(=O)NC1(CC(=O)N2CCO[C@H](c3cc(Nc4cc(C)n[nH]4)nc(C)n3)C2)CCCCC1 257342744 ZPZRRQRGMIQJBJ-IBGZPJMESA-N 455.563 2.689 0 40 JFAB COc1ccc(CN(C(=O)CN(c2ccc(C)cc2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1 260873376 FWEQXIVEQFTKNF-HXUWFJFHSA-N 489.638 2.959 0 40 JFAB CC[C@@H](C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1cccc(OC)c1)S(C)(=O)=O 260949542 XRDPIJRISMROGF-QRWLVFNGSA-N 468.597 2.521 0 40 JFAB CC(=O)N(C)c1ncc(-c2nc(C(=O)N3CCN(c4ccncc4)CC3)c3ccccn23)s1 306130737 JOFOIAAKRKAKSC-UHFFFAOYSA-N 461.551 2.798 0 40 JFAB Cc1cccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3ccc(Cl)c(Cl)c3)CC2=O)c1 408654642 KSHANNNFZDOBPR-AWEZNQCLSA-N 464.305 2.977 0 40 JFAB Cc1cc(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc(C)c1Br 408664703 QVILWJALDBNNJO-LYHUEXMXSA-N 475.339 2.743 0 40 JFAB CCS(=O)(=O)N(CC(=O)Nc1ccc(Cl)c(C(=O)OC)c1)c1ccc2c(c1)OCO2 408703426 RMLCYWUORYHIQL-UHFFFAOYSA-N 454.888 2.650 0 40 JFAB CC(=O)N1CCCN(c2ncccn2)CCN(C(=O)CCn2ccnc2C)Cc2ccccc21 643555153 VBQALGJCNKIEIZ-UHFFFAOYSA-N 461.570 2.664 0 40 JFAB O=c1[nH]c2cc3c(cc2cc1CN(C[C@H]1CCCO1)S(=O)(=O)c1ccccc1F)OCCO3 1222161 RMJPYCYUFRNRLF-QGZVFWFLSA-N 474.510 2.808 0 40 JFAB COc1ccccc1-n1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1nnc(C)s1 3632668 YKUFGLQZILJOCO-UHFFFAOYSA-N 485.551 2.690 0 40 JFAB CC(C)[C@H](C(=O)NC1CCCCC1)N(C[C@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1 4388827 RUVCSDIPXINFSD-NFBKMPQASA-N 497.633 2.585 0 40 JFAB CCOC(=O)N1CCN(C(=O)/C(=C\c2ccc3c(c2)OCO3)NC(=O)c2cccs2)CC1 8425802 OVUJFGKZCATGMK-FOWTUZBSSA-N 457.508 2.548 0 40 JFAB NC(=O)[C@H]1Cc2ccccc2CN1C(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1 8708370 YYFARJBQQKFAHR-OAQYLSRUSA-N 483.977 2.871 0 40 JFAB COc1ccc(CNC(=O)CC[C@@H]2NC(=O)N(CCc3c[nH]c4ccc(F)cc34)C2=O)cc1 8990802 TVEBENPZCRFPSH-NRFANRHFSA-N 452.486 2.875 0 40 JFAB CCOC(=O)C1CCN(C(=O)CSc2nc3ccccc3c(=O)n2Cc2ccco2)CC1 9011063 SQLULECGSGVLRA-UHFFFAOYSA-N 455.536 2.932 0 40 JFAB COc1ccc([C@H]2[C@H](C(C)=O)N3N=Cc4ccccc4[C@@H]3C23C(=O)OC(C)(C)OC3=O)cc1OC 9191334 UJNDHEPUUPJEEV-FDFHNCONSA-N 478.501 2.972 0 40 JFAB COc1ccc(CNC(=O)/C=C/c2c(C)nn([C@H]3CCS(=O)(=O)C3)c2Cl)cc1OC 9223763 IEMBHHVPUQDSNC-ZKKXHLJNSA-N 453.948 2.551 0 40 JFAB CCn1c(CCNC(=O)c2ccccc2F)nnc1SCc1nc2ccccc2c(=O)[nH]1 9263183 WJMNVHWUILRXLF-UHFFFAOYSA-N 452.515 2.938 0 40 JFAB CN(Cc1ccccc1)C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)C1 9341038 HEWKTRPDHNIHEP-HXUWFJFHSA-N 455.580 2.873 0 40 JFAB Cc1occc1-c1nnc(SCC(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)n1C 9577076 XYSHRSOVHVYJRC-OQLLNIDSSA-N 487.607 2.621 0 40 JFAB Cc1ccc(C(=O)NCC2(N3CCCCC3)CCCCC2)cc1S(=O)(=O)N1CCOCC1 9619046 FVLYDLRXYALMPG-UHFFFAOYSA-N 463.644 2.935 0 40 JFAB O=C(CCNS(=O)(=O)c1cccs1)Nc1nc(-c2ccc3c(c2)OCCO3)cs1 9749615 WPJZQUVKMRYYRG-UHFFFAOYSA-N 451.551 2.950 0 40 JFAB COC(=O)c1c(C)[nH]c(C(=O)COC(=O)CCNS(=O)(=O)c2cccc(C(F)(F)F)c2)c1C 10021866 SXLGFWNJYZJWJJ-UHFFFAOYSA-N 490.456 2.531 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3CC(=O)N(c4cccc(Cl)c4)C3)CC2)cc1 12409803 ULFKLTSXRQSLSI-KRWDZBQOSA-N 461.971 2.534 0 40 JFAB Nc1nc(COC(=O)CNS(=O)(=O)c2ccccc2F)nc2sc3c(c12)CCCCC3 12533977 CSQVOUZGNAXDGC-UHFFFAOYSA-N 464.544 2.703 0 40 JFAB O=C(NC12CC3CC(CC(C3)C1)C2)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 12637313 CLPQFXHOWKHTBA-UHFFFAOYSA-N 460.596 2.944 0 40 JFAB CCOc1ccc(C(=O)NC2CCN(Cc3nnnn3Cc3ccc(OC)cc3)CC2)cc1 12644745 XTOIHMJZQJXXGO-UHFFFAOYSA-N 450.543 2.523 0 40 JFAB O=C(C1=Cc2ccccc2OC1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 12799618 XMDOTKSIBSKYLG-UHFFFAOYSA-N 463.353 2.758 0 40 JFAB COc1ccc(Cl)cc1NC(=O)[C@@H](C)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 12859361 GMUPDTQGNAKJEC-MRXNPFEDSA-N 451.976 2.823 0 40 JFAB CCOC(=O)C1CCN(S(=O)(=O)c2ccc(OC)c(C(=O)N3CCC(C)CC3)c2)CC1 14400382 KVODZETXVAQIFY-UHFFFAOYSA-N 452.573 2.531 0 40 JFAB O=C(Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1OCC(F)(F)F)[C@H]1CCS(=O)(=O)C1 14671102 FYMHJTWSNFDYMY-AWEZNQCLSA-N 498.545 2.566 0 40 JFAB CCN(C1CCN([C@H]2CC(=O)N(c3ccc(F)cc3)C2=O)CC1)S(=O)(=O)c1ccccc1 15022419 HOCYDYBNQTYCGN-NRFANRHFSA-N 459.543 2.633 0 40 JFAB O=C([C@H]1CCCO1)N1CCN(S(=O)(=O)c2c(Cl)cc(Br)cc2Cl)CC1 15386098 AWKXNXJLQDIGIS-CYBMUJFWSA-N 472.188 2.768 0 40 JFAB CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)CCCNC(=O)c1ccc(Cl)cc1 15647346 AKFWBCFIELTYLA-UHFFFAOYSA-N 472.973 2.784 0 40 JFAB Cc1cc(NS(=O)(=O)c2cccc(C(=O)O[C@H](C(=O)N3CCOCC3)c3ccccc3)c2)no1 19624837 RXYMQWKIHPOQBP-NRFANRHFSA-N 485.518 2.541 0 40 JFAB CS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c1 20455967 SYKLSBAIBANJAB-UHFFFAOYSA-N 481.943 2.555 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NCC(=O)Nc2ccc(N3CCOCC3)cc2)c1 21891334 RTCXRMZHUHZBBW-UHFFFAOYSA-N 476.599 2.613 0 40 JFAB Cc1cccc2c(=O)n(CCCC(=O)Nc3ccc(S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)cc3)cnc12 24692672 NLSNLCQMWSHQRY-KDURUIRLSA-N 498.605 2.922 0 40 JFAB Cc1ccc(Cn2nc(C)c(C(=O)N3CCN(S(=O)(=O)N4CCCCCC4)CC3)c2C)cc1 25587172 FIQGDSZJVFFCQX-UHFFFAOYSA-N 473.643 2.735 0 40 JFAB CCc1nc(C)c2c(C)c(C(=O)NCc3ccccc3CS(=O)(=O)N3CCOCC3)sc2n1 32903176 KACLLMVWISRJCE-UHFFFAOYSA-N 488.635 2.963 0 40 JFAB C[C@@H]1CCC[C@H](NC(=O)NC(=O)COC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)[C@@H]1C 32910459 GPLVTQLRLMAGPF-MDZRGWNJSA-N 468.554 2.930 0 40 JFAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(O[C@H](C)C(=O)O)c(Br)c3)C2=O)o1 33676292 MIWKOCKGAXCRSH-DOQDJBIESA-N 493.266 2.774 0 40 JFAB O=C(CN1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1)N[C@@H](c1ccccc1)c1cccs1 35362731 DNKYFZHELLZUFT-RDGATRHJSA-N 477.586 2.938 0 40 JFAB Cc1cc(NC(=O)CN2CCN(S(=O)(=O)c3ccccc3)CC2)ccc1Br 35388491 MIZSFJPIRBZKAD-UHFFFAOYSA-N 452.374 2.703 0 40 JFAB CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccc(C)c(Cl)c2)CC(=O)N3)CC1 38828276 BQCXMAAUOCAFLG-HNNXBMFYSA-N 487.944 2.576 0 40 JFAB Cc1cc(NC(=O)Cn2nc3c(-c4nc(-c5ccc(Cl)cc5)no4)cccn3c2=O)no1 57503252 NFQMAZGCMRICDP-UHFFFAOYSA-N 451.830 2.802 0 40 JFAB CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(OC)cc3)N3CCC(O)CC3)cc2c1 57589514 TXSBTMJPJVAOGD-DEOSSOPVSA-N 474.565 2.680 0 40 JFAB COc1cccc([C@@]2(C)NC(=O)N(NC(=O)COC(=O)c3cccnc3Oc3ccccc3)C2=O)c1 89917215 WPMRVWRUWSAUTH-RUZDIDTESA-N 490.472 2.538 0 40 JFAB CCCNC(=O)Cn1c(=O)/c(=C/c2ccc(Cl)cc2Cl)s/c1=C/C(=O)C(C)(C)C 97993975 RTWARCDRMOLLCW-NAXDKVQCSA-N 455.407 2.967 0 40 JFAB CCCNC(=O)Cn1c(=O)/c(=C/c2c(F)cccc2Cl)s/c1=C\C(=O)c1ccc(OC)cc1 97998990 VHMXGVKZPFCRQO-JNCKMVCSSA-N 488.968 2.729 0 40 JFAB CO[C@H]1[C@@H](n2c(Sc3ccc(Cl)cc3)nc3c(N)ncnc32)O[C@@H]2CO[P@](=O)(O)O[C@H]21 98087959 BCGHHRAUZWOTNH-VSBTWAGUSA-N 485.846 2.641 0 40 JFAB O=C(O)CN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)c2sc(=O)[nH]c2S[C@@H]31 100902079 FXXPMNMDMFDBKP-GSEIQGMRSA-N 476.963 2.648 0 40 JFAB COc1cc(OC)cc(N2C(=O)[C@@H]3[C@@H](N=NN3Cc3nc(-c4cccc(Cl)c4)no3)C2=O)c1 101311502 XYHMICSVWVQABM-MSOLQXFVSA-N 468.857 2.901 0 40 JFAB CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)Nc1cccc(S(=O)(=O)NCc3ccco3)c1)C(=O)C2 102221749 NJNCMCXKPVJTRM-YCRPNKLZSA-N 466.581 2.895 0 40 JFAB O=S(=O)(NCc1ccc([C@@H](O)c2ccco2)s1)c1ccc(N2CCCCS2(=O)=O)cc1 206686540 YRMYBDBZAFDODQ-FQEVSTJZSA-N 482.605 2.831 0 40 JFAB CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 222414410 GZMPNOHSLFCQNI-INIZCTEOSA-N 485.528 2.943 0 40 JFAB CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O 222936209 BVXMMIKPSKMSBW-FQEVSTJZSA-N 489.638 2.790 0 40 JFAB CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 223473503 BMXYXKXRYDYMAP-NRFANRHFSA-N 459.612 2.665 0 40 JFAB CNC(=O)c1cc(S(=O)(=O)N(C)Cc2nc(-c3cccc(Cl)c3)no2)ccc1OC 223597882 SGVOELHZZWZZQC-UHFFFAOYSA-N 450.904 2.579 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 223710283 VGYASAMVKZTJQV-CQSZACIVSA-N 487.956 2.938 0 40 JFAB Cc1cc(C)cc(N(CCCC(=O)N2CCc3cc(S(=O)(=O)N(C)C)ccc32)S(C)(=O)=O)c1 223823831 QPNSFGMWYRBQDA-UHFFFAOYSA-N 493.651 2.689 0 40 JFAB Cc1ccc(SCCC(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 224433486 JWQBAKNZXHQFBG-UHFFFAOYSA-N 464.609 2.693 0 40 JFAB COc1ccc(C(=O)Nc2cccc(-c3nc(C)cc(=O)[nH]3)c2)cc1S(=O)(=O)NC(C)C 226045737 JODQUSVFZXWBFM-UHFFFAOYSA-N 456.524 2.693 0 40 JFAB O=C(NCCSc1nc(-c2ccccc2)n[nH]1)C1CCN(S(=O)(=O)c2ccccc2)CC1 226071803 PHIDCHHEHOWSTG-UHFFFAOYSA-N 471.608 2.781 0 40 JFAB CC(C)(C)NC(=O)[C@@H]1N(Cc2cccnc2)C(=O)[C@@H]2[C@@H](C(=O)Nc3ccccc3F)[C@@]3(C)C=C[C@]21O3 231613379 CHVLMVOAOQLBBG-BXBNNYIQSA-N 492.551 2.815 0 40 JFAB O=C(Cn1cc(C(=O)N2CC[C@@H](C(=O)O)[C@H]2c2ccc(F)cc2)ccc1=O)NCc1ccccc1 257259756 KZVRBJCTMMVDMZ-ZJSXRUAMSA-N 477.492 2.592 0 40 JFAB CN1CCN(C(=O)CC2(COc3ccc(Cl)cc3)CCN(C(=O)c3ccnn3C)CC2)CC1 257311584 UKEXTDMMUKYBNZ-UHFFFAOYSA-N 474.005 2.539 0 40 JFAB CC1CCN(c2cc(N3CCCC[C@H]3C)nc(NC(=S)NCCN3CCOCC3)n2)CC1 260740043 SBAOEYUGCIXCAW-LJQANCHMSA-N 461.680 2.710 0 40 JFAB COc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O 260755879 DPXOPZTVPXNXPJ-LJQANCHMSA-N 487.622 2.937 0 40 JFAB COCCCNC(=O)c1ccccc1NC(=O)[C@H](C)N(c1ccc(C)c(C)c1)S(C)(=O)=O 408614359 BGPGEKHJYMLNMX-SFHVURJKSA-N 461.584 2.863 0 40 JFAB CCOC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)c2)cc1 408655375 CTNNRRKHZPARFC-DODAUVCRSA-N 488.496 2.970 0 40 JFAB O=C(C[C@@H](c1cc2c(cc1O)OCO2)c1coc2ccccc2c1=O)NCCNc1ncccn1 524729783 JEZMWMOEEIDCDX-INIZCTEOSA-N 474.473 2.768 0 40 JFAB biogenic CCc1ccc(OCC(=O)NC(=S)Nc2ccc(S(N)(=O)=O)cc2)c(Br)c1 2135944 YEZUBTYBRPSTPT-UHFFFAOYSA-N 472.386 2.551 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(=O)O)cc3)c(=O)n2[C@H]1c1cccs1 2185502 HUCCSZUDZVGQKO-QMJOVRGKSA-N 454.529 2.558 0 40 JFAB COc1ccc(CCNC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)cc1 3431871 BLIDPMVDVHEODZ-UHFFFAOYSA-N 494.569 2.962 0 40 JFAB CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1 3445675 UFZVICGEGYOAAA-UHFFFAOYSA-N 452.435 2.604 0 40 JFAB COc1ccc(-c2noc(CNC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(C)cc3)n2)cc1 9095358 QIEUNGPSVCZYAR-IBGZPJMESA-N 456.524 2.523 0 40 JFAB COc1ccc(C2=NN(C(=O)CSc3nnnn3C[C@@H]3CCCO3)[C@@H](c3ccco3)C2)cc1 9512716 APSHOOFZKCCFQN-PKOBYXMFSA-N 468.539 2.924 0 40 JFAB Cc1ccccc1-n1nc2c(c1NC(=O)[C@H]1CC(=O)N(c3ccccc3)C1)CS(=O)(=O)C2 9518013 JOVAQNUQCUFIPQ-INIZCTEOSA-N 450.520 2.601 0 40 JFAB COc1ccccc1CNC(=O)Cn1c(=O)c2c(ncn2C2CCCC2)n(Cc2ccccc2)c1=O 9714335 BDTHWCOGBHKPLY-UHFFFAOYSA-N 487.560 2.848 0 40 JFAB Cc1nn(CC(=O)Nc2ccc(-c3ccccc3)cc2)c(C)c1S(=O)(=O)N1CCOCC1 9721347 XOGWGIFZXCAUFF-UHFFFAOYSA-N 454.552 2.827 0 40 JFAB CCN(CC)CCn1c2c(c(SCC(=O)Nc3ccc(C(=O)OC)cc3)nc1=O)CCC2 9745552 VSGZZHAOOWVHDD-UHFFFAOYSA-N 458.584 2.591 0 40 JFAB CCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OS(=O)(=O)c1ccc2c(c1)OCCO2 9761643 SURDPWRSQMGDNG-UHFFFAOYSA-N 492.893 2.602 0 40 JFAB COc1ccc(-n2nnc3c(N4CCN(C(=O)c5cc6ccccc6o5)CC4)ncnc32)cc1 9850374 PSSMIOPMCPUMPM-UHFFFAOYSA-N 455.478 2.928 0 40 JFAB O=C(CCC(=O)N1CCC(NS(=O)(=O)c2ccccc2)CC1)c1ccc2c(c1)OCCCO2 10375922 AJXFIHLAAWJGSV-UHFFFAOYSA-N 472.563 2.780 0 40 JFAB COc1cc(CS(=O)(=O)c2nc3ccccc3n2CC(=O)N2C[C@H](C)O[C@H](C)C2)cc(OC)c1 12342296 NUKVEGQPBPOGDL-CALCHBBNSA-N 487.578 2.663 0 40 JFAB CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)[C@@H]12 12379821 DIPYURAAKXFSKI-GJRWTSMGSA-N 473.787 2.624 0 40 JFAB COCCNC(=O)c1ccccc1NC(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 12417943 MUDNMSWYQNAMRU-UHFFFAOYSA-N 455.536 2.621 0 40 JFAB CS(=O)(=O)c1ccc2nc(N3CCN(C(=O)c4cc5ccccc5oc4=O)CC3)sc2c1 12495485 ZEFFOSLWUDNLCW-UHFFFAOYSA-N 469.544 2.769 0 40 JFAB COc1ccc(CNC(=O)CSc2nnc3n(CC(=O)N4CCCC4)c4ccccc4n23)cc1 13085606 CBUZLCWOECSZDI-UHFFFAOYSA-N 478.578 2.724 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)Cc3cccc(C(F)(F)F)c3)CC2)c(C)c1 13147731 YECYIACOKAOYDR-UHFFFAOYSA-N 498.523 2.941 0 40 JFAB COc1ccc(C(=O)/N=c2\sn(-c3ccc(C(N)=O)cc3)nc2C(=O)NCc2ccccc2)cc1 13517583 INJQODGCTYCTEZ-FVDSYPCUSA-N 487.541 2.712 0 40 JFAB CCOc1ccccc1CCCNC(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O 13649242 LWCLFSWYHSCSTI-UHFFFAOYSA-N 450.557 2.618 0 40 JFAB COC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC(C)=O)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1 13774588 HWZSKXZCFZSWIH-SRKIZSPNSA-N 482.945 2.987 0 40 JFAB O=C(Nc1ccccc1N1CCCC1=O)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1 15615068 CKHHKLHJHLBDCS-INIZCTEOSA-N 452.536 2.613 0 40 JFAB CCCCc1cc(=O)oc2cc(C)cc(OCC(=O)NCC(=O)N[C@@H](C(=O)O)[C@H](C)CC)c12 15955918 GCNFIIVKIOMQFP-IQMFZBJNSA-N 460.527 2.555 0 40 JFAB biogenic Cc1ccc(Nc2nc(N)nc(COC(=O)CCNC(=O)CCC(=O)c3cccs3)n2)cc1 16046795 RXWJKXRHZYPRFT-UHFFFAOYSA-N 468.539 2.780 0 40 JFAB Cc1cc(-n2c(C)cc(C(=O)OCC(=O)N(c3ccccc3)[C@@H]3C=CS(=O)(=O)C3)c2C)no1 16685412 IJWMBOSWIGGBPJ-LJQANCHMSA-N 469.519 2.891 0 40 JFAB O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)Nc1ccccc1C(=O)NCc1ccco1 22781254 FCIXHUKCKRXXOY-UHFFFAOYSA-N 476.533 2.695 0 40 JFAB CN1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3N3CCCC3=O)cc2)CC1 35278985 SZSXBNKVAGSOMZ-UHFFFAOYSA-N 476.986 2.655 0 40 JFAB Cc1cc2cc([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCC(O)CC3)c(=O)[nH]c2cc1C 57589938 OCSAPAGHQVEJIV-HSZRJFAPSA-N 462.529 2.865 0 40 JFAB O=C1CN(Cc2ccc(F)cc2)[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1 63376372 MAPYOUHJGYBUFS-ROUUACIJSA-N 453.333 2.603 0 40 JFAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3ccccc3OC)Oc3ccccc32)cc1 64986282 RDSGSQLIMKIEHJ-HSZRJFAPSA-N 468.531 2.977 0 40 JFAB C[C@](O)(CNC(=O)C(=O)Nc1ccc2c(c1)CCCN2C(=O)c1cccs1)c1ccco1 77186794 ZCGVPWNDWLDOFU-QHCPKHFHSA-N 453.520 2.897 0 40 JFAB NC(=O)[C@@H]1CC(C(=O)NCc2ccc(Cn3cnc4ccccc43)cc2)=NN1c1ccccc1 84549260 VMMHGGFSBPRLDU-DEOSSOPVSA-N 452.518 2.821 0 40 JFAB COc1ccc(N2C(=O)NC(=O)/C(=C(\NCCc3cnc[nH]3)c3ccc(Cl)cc3)C2=O)cc1 101382322 UZZNBOGZVFSMAF-FMQUCBEESA-N 465.897 2.898 0 40 JFAB Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)NCC(=O)Nc3ccccc3F)CC2)cc1 101465294 ZLXBGTXZYQGBNQ-HDICACEKSA-N 461.559 2.974 0 40 JFAB CC[C@H]1CCCCN1c1nc(=O)c2c([nH]1)NC(=O)C[C@H]2C(=O)Nc1ccc(NC(C)=O)cc1 139109159 VUUKDJYRWFNEFB-DLBZAZTESA-N 452.515 2.562 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 222612533 KIZQUWREYTVXAY-CYBMUJFWSA-N 473.929 2.548 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 222855029 YCGCZMAVEIEEDN-SFHVURJKSA-N 489.638 2.922 0 40 JFAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 224993994 FQSWISVFCMAABW-WOJBJXKFSA-N 474.627 2.631 0 40 JFAB CN(C)C(=O)Cn1cc(C(=O)N2CCC[C@H]2c2cncc(Cc3cccc(Cl)c3)n2)ccc1=O 257318844 VPPQCTJAIHIWNV-QFIPXVFZSA-N 479.968 2.948 0 40 JFAB CN([C@H](C(=O)Nc1ccccc1C(=O)NCc1cccnc1)c1ccccc1)S(C)(=O)=O 260741124 GKJPFHGSADWSRA-NRFANRHFSA-N 452.536 2.583 0 40 JFAB C[C@H](C(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 260762142 GSUYXAVOXZKZFW-GDBMZVCRSA-N 481.521 2.667 0 40 JFAB O=C(O)CN1C(=O)N/C(=C/c2cc(Br)ccc2OCc2ccc(C(=O)O)cc2)C1=O 408591836 KQRWCZZTYSZTDX-OVCLIPMQSA-N 475.251 2.704 0 40 JFAB CCOc1ccc(C(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)cc1S(=O)(=O)NC(C)C 408700951 OVUNODUHFJHLLY-UHFFFAOYSA-N 478.523 2.598 0 40 JFAB COC(=O)COc1c(Br)cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc1OC 409068139 FUPDAFYJPASGDS-PBJWJZLWSA-N 488.312 2.607 0 40 JFAB CCOc1cc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc(Br)c1OCC(=O)O 409073434 NANIYJBLKQOLNP-MRACZJACSA-N 488.312 2.909 0 40 JFAB Cc1nc(CN2CC[C@@]3(CN(C(=O)CN(C)C(C)C)C[C@H]3c3cn(C(C)C)cn3)C2=O)cs1 585106504 ZPWIAUQKGFKILC-RDPSFJRHSA-N 472.659 2.914 0 40 JFAB Cc1ccnc(Oc2ccc(NC(=O)[C@H]3C[C@H](O)CN3C(=O)Cc3ccccc3F)cc2)n1 1622476509 QRXQBSMZYVTJQJ-GHTZIAJQSA-N 450.470 2.859 0 40 JFAB COc1ccc(F)c(CN2CCO[C@]3(CO[C@H](C(=O)NCc4cc(F)cc(F)c4)C3)C2)c1 2056225858 DDVCUZPCCJRITG-GMAHTHKFSA-N 450.457 2.789 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2[C@H]1c1ccccc1 625760 NJVPVQWSYOLCNW-PZHBDVNGSA-N 464.543 2.816 0 40 JFAB CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(NCCCC[C@H](N)C(=O)O)c(=O)cc21 2944415 NLMIJLDWRRXDGR-OALUTQOASA-N 485.581 2.940 0 40 JFAB biogenic CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)Nc3ccc(F)cc3)n2N)c1 3291815 NWEWJXIDAJAZHG-UHFFFAOYSA-N 478.575 2.559 0 40 JFAB CCOc1ccc(-c2nnn(CC(=O)NCCc3ccc(OC)c(OC)c3)n2)cc1OCC 6601908 JCQBSZUXNUGWSM-UHFFFAOYSA-N 455.515 2.514 0 40 JFAB NC(=O)[C@H]1CN(C(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)c2ccccc2O1 9172658 NKCOGWSARMQOEJ-HXUWFJFHSA-N 475.530 2.958 0 40 JFAB COc1ccc(NC(=O)[C@@H](C)NC(=O)c2ccco2)cc1NS(=O)(=O)c1ccc(F)cc1 9442921 JYRMMDHMJNXXRZ-CYBMUJFWSA-N 461.471 2.985 0 40 JFAB CCCN(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)Cc1nnc(-c2ccco2)o1 9455302 PCYXOQIGDMFCMI-UHFFFAOYSA-N 473.555 2.965 0 40 JFAB CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N1CCN(c2ccccc2Cl)CC1 9466830 LTPXZWGJJXIQRC-JOCHJYFZSA-N 494.013 2.763 0 40 JFAB O=C(CSc1nncn1-c1ccccc1)Nc1cc(Cl)ccc1S(=O)(=O)N1CCOCC1 9562323 WVTYIJGCKDKTCU-UHFFFAOYSA-N 493.998 2.672 0 40 JFAB O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1cccc(S(=O)(=O)N2CCCC2)c1 9583177 YHBPJAOIJNMRTM-UHFFFAOYSA-N 477.608 2.898 0 40 JFAB O=C(CCCc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 9712957 XUGGSNZVGYCNLE-UHFFFAOYSA-N 469.563 2.795 0 40 JFAB COc1ccc(-n2nnc3c(N4CCN(C(=O)c5ccccc5Br)CC4)ncnc32)cc1 9850120 UFCSAEJFPQSOKT-UHFFFAOYSA-N 494.353 2.944 0 40 JFAB COc1ccc(CCNC(=O)c2ccc(C)c(NC3=N[C@@H]4CS(=O)(=O)C[C@H]4S3)c2)cc1OC 9860647 ULQFLJWRKYJVDP-WIYYLYMNSA-N 489.619 2.665 0 40 JFAB COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1ccc(C(F)(F)F)cc1 11858352 YTUYFLHZQPKFBL-UHFFFAOYSA-N 464.443 2.581 0 40 JFAB COc1cccc(N(CC(=O)NC2CCCC2)C(=O)Cn2nnc(-c3ccc(F)cc3)n2)c1 12480741 CUEGDCSSMXUAJD-UHFFFAOYSA-N 452.490 2.580 0 40 JFAB COc1ccc(NC(=O)CN(C)C(N)=O)cc1S(=O)(=O)Nc1cc(C)ccc1Br 12526028 UCZKTQPPGZAITI-UHFFFAOYSA-N 485.360 2.516 0 40 JFAB O=C([C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCN(Cc2nc3ccccc3s2)CC1 12685422 FMDWVYMEPAWVQQ-QGZVFWFLSA-N 478.574 2.765 0 40 JFAB CC[C@H](C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 12889670 WOTLZHIBNVZFQZ-NQKDMWHGSA-N 491.548 2.863 0 40 JFAB biogenic COc1ccc(/C=C2\SC(=O)N(CCNC(=O)CN3CCc4ccccc4C3)C2=O)cc1OC 13038045 HKYCPNPQZONTJZ-HMAPJEAMSA-N 481.574 2.915 0 40 JFAB O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(C/C=C/c2ccccc2)CC1 16450903 OTIOHPQIJVOZFQ-RMKNXTFCSA-N 469.607 2.708 0 40 JFAB O=C(OCC(=O)N1CCN(c2ccc(F)cc2)CC1)C1CCN(C(=O)c2cccs2)CC1 17134453 RMMSMTJVXZXCGD-UHFFFAOYSA-N 459.543 2.631 0 40 JFAB COc1ccc(C(=O)NC[C@@H](c2ccc(C)o2)N2CCOCC2)cc1S(=O)(=O)NC1CCCC1 17817400 YJMVUPSFQAIMBU-FQEVSTJZSA-N 491.610 2.621 0 40 JFAB COc1ccc(Cn2nnnc2[C@@H](c2cccnc2)N2CCN(c3ccc(O)cc3)CC2)cc1 19556158 MSXLTLOPFIFHLJ-XMMPIXPASA-N 457.538 2.742 0 40 JFAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)CC2)cc1 21787907 WTXDZZBVCSVKDC-UHFFFAOYSA-N 482.606 2.973 0 40 JFAB COCCn1c(C)cc(O)c([C@@H](c2cccc(F)c2)N2CCN(c3ccccn3)CC2)c1=O 22697723 CWOIGXIUHRPXCL-XMMPIXPASA-N 452.530 2.954 0 40 JFAB Cc1cccc(NC(=O)CN2CCN(CN3C(=O)N[C@@](C)(CCc4ccccc4)C3=O)CC2)c1C 22912947 FICLIVRIAAKSBV-MHZLTWQESA-N 477.609 2.760 0 40 JFAB COCCn1c(C)cc(C(=O)COC(=O)/C=C/c2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2Cl)c1C 23080660 NGOOWJBCYLCOIM-FUTAKVPZSA-N 498.001 2.709 0 40 JFAB O=C(N[C@H](CC(=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1)c1ccccc1)c1ccccc1Cl 23866240 RCGUUKAEZMQGRP-DENIHFKCSA-N 490.025 2.533 0 40 JFAB Cc1[nH]c2ccccc2c1CC(=O)N1CCC(C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1 24626502 LXDPICCTBIEQQG-UHFFFAOYSA-N 454.552 2.544 0 40 JFAB COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OCc1nnc(-c2ccc(Cl)cc2)o1 24684103 RIFYTMBGAPGUFN-UHFFFAOYSA-N 461.858 2.547 0 40 JFAB NC(=O)[C@@H](Sc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cn1)c1ccccc1 32882448 DUHXJMGXMFAEEZ-QHCPKHFHSA-N 482.631 2.907 0 40 JFAB CCOC(=O)c1c(NC(=O)CN2CCN(c3nccs3)CC2)sc(C(=O)N(CC)CC)c1C 36386140 NYCMBRQJQWHOMD-UHFFFAOYSA-N 493.655 2.932 0 40 JFAB CCOC(=O)c1nn(-c2ccccc2)cc1OCC(=O)NCCc1ccc(OC)c(OC)c1 36393056 YWRPVFHLQORWAO-UHFFFAOYSA-N 453.495 2.804 0 40 JFAB CN(Cc1ccccc1N1CCOCC1)C(=O)CC[C@H]1NC(=O)N(c2ccc(F)cc2)C1=O 36394307 XZZNHIDJMRWWCG-HXUWFJFHSA-N 454.502 2.526 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)Nc2nc(-c3c[nH]c(C(N)=O)c3)cs2)cc1 40042947 RCZFYFMHFQMSMS-SFHVURJKSA-N 473.580 2.727 0 40 JFAB O=C1C[C@H](c2ccccc2)N(C(=O)CCn2cnc3sc4c(c3c2=O)CCCC4)CCN1 40146200 GZUJAFKERYMJKB-GOSISDBHSA-N 450.564 2.817 0 40 JFAB COc1ccccc1NC(=O)N1CCC(CNC(=O)C(=O)Nc2cccc(N3CCCC3=O)c2)CC1 49523784 XSIRDPLEFLVKOF-UHFFFAOYSA-N 493.564 2.821 0 40 JFAB COC(=O)C1=C(CN2CCN(c3ccc(C)cc3)CC2)NC(=O)N[C@H]1c1ccc(OC)cc1 57414874 PVKMBQKOKAWZKA-QHCPKHFHSA-N 450.539 2.607 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1OC 59418407 LNSQABISFXCVDO-VZIOXZNFSA-N 494.569 2.824 0 40 JFAB COc1ccc(CNC(=O)Cn2c(=O)n(CCc3cccs3)c(=O)c3sccc32)cc1OC 67218706 PZRPHXGACFWJJL-UHFFFAOYSA-N 485.587 2.863 0 40 JFAB CCOC(=O)C1=C(CN2CCN(C(=O)c3ccco3)CC2)NC(=O)N[C@H]1c1ccc(SC)cc1 67287053 BBRHVOVSWDQFLA-NRFANRHFSA-N 484.578 2.631 0 40 JFAB CN(C)C(=O)c1ccc(CNC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2O)cc1 78336423 BHAWESHMVMEQCD-UHFFFAOYSA-N 459.549 2.886 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCN(Cc2nc3scc(-c4cccs4)c3c(=O)[nH]2)CC1 84025678 FXUQRXAOUWHPPB-UHFFFAOYSA-N 491.620 2.824 0 40 JFAB Cn1ncc2c(SCC(=O)NCCN3C(=O)S/C(=C/c4ccccc4Cl)C3=O)ncnc21 96937141 XEFDGBFNLHKWKH-OVCLIPMQSA-N 488.982 2.962 0 40 JFAB COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3ccc(C)c(C)c3n2C)cc1 100821308 WMRXGVNJHKTGFK-VHXPQNKSSA-N 491.635 2.881 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 224214124 YBSMBYDVUUMBPR-JOCHJYFZSA-N 459.612 2.867 0 40 JFAB CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 224605956 RPGQWUYKLGSDCA-JOCHJYFZSA-N 459.612 2.747 0 40 JFAB COc1ccc(OC)c([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCN(C)CC3)c2)c1 225533382 XCYRTOMMLXDZSZ-HNNXBMFYSA-N 482.002 2.784 0 40 JFAB NC(=O)Cc1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccccc2)cc1 225997337 NQLNSUFAIPOPFG-UHFFFAOYSA-N 451.548 2.587 0 40 JFAB NC(=O)[C@@]1(c2ccccn2)CCCN(CC(=O)Nc2ncc(Cc3ccc(F)cc3)s2)C1 257226911 FMSHHWGVMIJCBV-QHCPKHFHSA-N 453.543 2.726 0 40 JFAB Cc1nccn1-c1cccc([C@H]2CCCN2C(=O)c2cccc(NC(=O)CN3CCOCC3)c2)n1 257235168 GWTATVMDUVCNAM-HSZRJFAPSA-N 474.565 2.824 0 40 JFAB COc1ccc(C)cc1N(CC(=O)N(Cc1ccccc1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O 260899498 ODSDPGSYPKLLJB-HXUWFJFHSA-N 489.638 2.959 0 40 JFAB Cc1ccccc1NC(=O)CN1C(=O)N/C(=C\c2ccc(O)c(I)c2)C1=O 408962709 JMQWOSJPXHBSQB-DHDCSXOGSA-N 477.258 2.837 0 40 JFAB COc1cc(CN2CCOC[C@@](O)(COc3ccc(Cl)cc3)C2)ccc1OCCn1cnnc1 585274936 RVGKHRTUPJPELF-XMMPIXPASA-N 488.972 2.661 0 40 JFAB CN1C(=O)N(C)[C@]2(c3ccccc3)Nn3c(s/c(=C/c4ccccc4F)c3=O)=N[C@]12c1ccccc1 8768420 RFFDZWYVIMUFAR-KQAMPPAFSA-N 499.571 2.758 0 40 JFAB CCOC(=O)C1=NN(c2ccc(OC)cc2)[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12 8771291 RYGPBIPYYIMQGX-AEFFLSMTSA-N 472.295 2.755 0 40 JFAB COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@@H](C)C(=O)NCCCOC(C)C)C(=O)[C@]31C 8951909 OXSDTGQUYNWJJA-OWJWWREXSA-N 456.543 2.532 0 40 JFAB biogenic CC[C@@H](NC(=O)[C@@H](Cc1cc(=O)[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1)C(=O)O 8991239 OTGCNLMXRLINMR-IEBWSBKVSA-N 455.898 2.502 0 40 JFAB COc1ccc(CCNC(=O)C(=O)c2cn(CC(=O)N3CCCC3)c3ccccc23)cc1OC 9518856 JEMBODVYJVRKHO-UHFFFAOYSA-N 463.534 2.823 0 40 JFAB CCCn1c(=O)n(CC(=O)Nc2ccc(C)c(C)c2)c(=O)c2c1nc(C(F)(F)F)n2CCOC 9631089 BBDLSUXGZGEOKH-UHFFFAOYSA-N 481.475 2.690 0 40 JFAB CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 9640163 PGNXLSFLBLDQJG-UHFFFAOYSA-N 473.576 2.797 0 40 JFAB COc1ccc(OC)c(S(=O)(=O)NC[C@H](c2ccco2)S(=O)(=O)c2cccs2)c1 9741252 YKXVHKAELVODDM-QGZVFWFLSA-N 457.551 2.852 0 40 JFAB O=C(NCc1ccccc1F)C(=O)NC[C@H](c1cccs1)S(=O)(=O)c1ccc(F)cc1 9741574 VIBCFDZSWMLEJK-LJQANCHMSA-N 464.515 2.974 0 40 JFAB CN1C(=O)C(=C(Nc2ccc(Cl)cc2)SCC(=O)N2CCCCC2)C(=O)N(C)C1=O 9973817 FWARBXDNDWOWJB-UHFFFAOYSA-N 450.948 2.760 0 40 JFAB C[C@@H](C(=O)NCc1ccccc1)N(Cc1ccccc1Cl)C(=O)c1snc(C(N)=O)c1N 12472747 FRAMHANQOIYAPI-ZDUSSCGKSA-N 471.970 2.825 0 40 JFAB Cn1c(=O)c2c(ncn2CC(=O)Nc2nc(-c3ccc(-c4ccccc4)cc3)cs2)n(C)c1=O 12580928 HXOVRQDNKUYVKS-UHFFFAOYSA-N 472.530 2.863 0 40 JFAB CCOc1ccc(N[C@@H](C)C(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1S(=O)(=O)N(C)C 12632078 CKYAPGHIKNTHEC-KSKOPSKJSA-N 492.642 2.931 0 40 JFAB C[C@H]1[C@H](C)CCC[C@H]1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)c1 12661145 BYLRACUWOMCBFA-DKLJTFSYSA-N 466.600 2.582 0 40 JFAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CN2CCN(C(=O)[C@H]3CCCO3)CC2)cc1 12690228 YHYPEYRVEGNRMT-LOSJGSFVSA-N 476.577 2.696 0 40 JFAB Cc1ccc(NC(=O)[C@@H](C)N(C)Cc2cnn(-c3ccccc3)c2)cc1S(=O)(=O)N1CCOCC1 12983781 YCXAHPMGGNRQBY-HXUWFJFHSA-N 497.621 2.661 0 40 JFAB COc1cc(C(=O)N(C)[C@@H](C)c2ccc(S(N)(=O)=O)cc2)cc(OC)c1Br 12986846 SZDSBGTYFXNLMB-NSHDSACASA-N 457.346 2.947 0 40 JFAB CC(=O)Nc1ccc(CNC(=O)c2ccc(NC(=O)C[C@@H]3SC(N4CCCC4)=NC3=O)cc2)cc1 12999054 NXENXCFJYFXDFF-NRFANRHFSA-N 493.589 2.997 0 40 JFAB O=C(CN1C(=O)N[C@]2(CCCc3sccc32)C1=O)N1CCN(c2cccc(Cl)c2)CC1 13060040 ZRWHSLIYWZSBED-QFIPXVFZSA-N 458.971 2.834 0 40 JFAB CC(C)Cc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)s1 14380258 ZDEPQUATFGMACI-UHFFFAOYSA-N 466.585 2.547 0 40 JFAB COc1ccc(CCNCC2=NO[C@H](Cc3cc(OC)c4c(c3OC)OCO4)C2)cc1OC 15081405 GAAJKEBFGWVDNP-GOSISDBHSA-N 458.511 2.969 0 40 JFAB C[C@@]1(N2CCOCC2)COc2c(I)cc(I)cc2C1=O 16578181 LUBBJIBMXZYITG-CQSZACIVSA-N 499.086 2.562 0 40 JFAB COc1cc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c(N(C)S(C)(=O)=O)cc1OC 22251362 XEUMQFDWQKMADX-UHFFFAOYSA-N 467.975 2.715 0 40 JFAB CN1CCN(CCCNC(=O)c2ccc(CN(c3cccc(Cl)c3)S(C)(=O)=O)cc2)CC1 22829911 GJZKFAYOGXJUPX-UHFFFAOYSA-N 479.046 2.674 0 40 JFAB O=C(NC[C@H](c1cccc2ccccc12)N1CCOCC1)C(=O)Nc1ccc2c(c1)OCCO2 23107624 XUPPELZYHLPPPA-JOCHJYFZSA-N 461.518 2.739 0 40 JFAB Cc1sc2ncnc(SCC(=O)N3CCN(Cc4cc(=O)n5ccsc5n4)CC3)c2c1C 23873211 VOWDSCPWVPTOTM-UHFFFAOYSA-N 486.648 2.814 0 40 JFAB Cc1ccc([C@]2(C)NC(=O)N(CN3CCN(S(=O)(=O)c4ccc5c(c4)CCCC5)CC3)C2=O)cc1 23881896 JANCJWBBIUKAJW-SANMLTNESA-N 496.633 2.605 0 40 JFAB CCn1c(SCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)nnc1-c1ccco1 23882964 WDEIVXRTWVJEOB-UHFFFAOYSA-N 455.540 2.723 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1 24211621 FBPHYAXPRBAQDW-INIZCTEOSA-N 450.582 2.674 0 40 JFAB C[C@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)Nc2ccnn2C2CCCC2)C1=O 31748686 WAOZIAARUYCVLZ-HSZRJFAPSA-N 453.499 2.565 0 40 JFAB O=C(COc1ccc(Cl)cc1-n1cnnc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 32646817 BCEGCEBSVRINIW-UHFFFAOYSA-N 461.931 2.723 0 40 JFAB CCN(C(=O)[C@@H](C)OC(=O)CCc1ccc(-c2ccccc2F)o1)[C@H]1CCS(=O)(=O)C1 32824108 FKMLYFJZFHNRRO-CVEARBPZSA-N 451.516 2.986 0 40 JFAB N#CCCN(C(=O)CN1CCN(CC(=O)N(CCC#N)c2ccccc2F)CC1)c1ccccc1F 32831101 JCXWGVBBSWVRKT-UHFFFAOYSA-N 494.546 2.776 0 40 JFAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 35413539 LVWOONNRTIHROB-LJQANCHMSA-N 496.633 2.636 0 40 JFAB CNC(=O)[C@@H](NC(=O)C1CCN(S(=O)(=O)c2c(C)c(C)cc(C)c2C)CC1)c1ccccc1 40151944 HLHGFDCSUUUEAT-QFIPXVFZSA-N 471.623 2.924 0 40 JFAB CN(C)C(=O)[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)c1ccccc1 40155262 NOMPZGCEGVHARI-HSZRJFAPSA-N 469.607 2.522 0 40 JFAB CCOC(=O)CNC(=O)[C@@H]1CCCN(c2nc3c(-c4ccc(C)cc4)csc3c(=O)[nH]2)C1 49421306 MPIDEJLDSQHIFM-MRXNPFEDSA-N 454.552 2.856 0 40 JFAB CCOC(=O)C1CCN([C@@H](c2cc3cc(OC)c(OC)cc3[nH]c2=O)c2nnnn2C(C)(C)C)CC1 53213668 UIXJVBFZYNXVCE-NRFANRHFSA-N 498.584 2.651 0 40 JFAB CCOC(=O)C1=C(CN2CCC(N3CCCCC3)CC2)NC(=O)N[C@H]1c1ccccc1OC 67287445 KFGHLGWIFBPRBL-QHCPKHFHSA-N 456.587 2.817 0 40 JFAB Cc1cccc([C@H](CNC(=O)c2ccc(N3CCC[C@@H](C(N)=O)C3)cc2)N2CCOCC2)c1 106134273 KRYSXTPSQDHNMX-VWNXMTODSA-N 450.583 2.500 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 222551743 VTIYJSCDIQWZDH-KRWDZBQOSA-N 466.003 2.886 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 222982150 DHMPDEYONBDRGS-FQEVSTJZSA-N 466.003 2.968 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 223173430 DOKYAIVYXWRDFV-GOSISDBHSA-N 482.002 2.668 0 40 JFAB Cc1cc(C)cc(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCN(C)CC3)c2)c1 224098572 PPLBDVKLWAFJIV-UHFFFAOYSA-N 466.003 2.702 0 40 JFAB COc1cccc(-c2noc(CNC(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(C)cc4)C3)n2)c1 225528447 NSQUJYMDGGRNGP-SFHVURJKSA-N 470.551 2.771 0 40 JFAB Cc1noc(C)c1CCC(=O)N1CC[C@H](Oc2ccc(F)cc2)[C@@H](CC(=O)N2CCN(C)CC2)C1 257274462 NLDQYOMVBZLHDI-RDPSFJRHSA-N 486.588 2.823 0 40 JFAB CC(=O)N[C@@]12CN(CC(=O)Nc3cc(C)ccc3F)CC[C@@H]1[C@@H](c1ccccc1)N(C(C)=O)C2 257296938 RFCIFQFLOUUEHD-LPPUWEFUSA-N 466.557 2.873 0 40 JFAB Cc1ccc(CN(C(=O)CN(c2cccc(F)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1 260727253 IUOSRGAPKKTTNS-GOSISDBHSA-N 463.575 2.842 0 40 JFAB Cc1cc(C)cc(N([C@H](C)C(=O)NCc2ccc(CN3CCOCC3)cc2)S(C)(=O)=O)c1 260885983 BVRHVTYDAOQQJJ-HXUWFJFHSA-N 459.612 2.607 0 40 JFAB Cc1ccccc1CN(C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C)[C@H](C)C(=O)NC(C)(C)C 261041512 YPFVJOKJZUGXOH-HXUWFJFHSA-N 488.654 2.940 0 40 JFAB Cc1ccc(N(CC(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)S(C)(=O)=O)cc1Cl 408626925 YHFGPYVXTVSNGK-QGZVFWFLSA-N 479.986 2.962 0 40 JFAB CCc1cccc(CC)c1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2cccc(C)c2)C1 408656651 NTKWSHKPZFBNKO-FQEVSTJZSA-N 451.523 2.795 0 40 JFAB Cc1ccc(Cl)cc1N1CCN(C(=O)[C@@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)CC1 408705082 XYYDLVLKIUFHBH-QGZVFWFLSA-N 494.013 2.923 0 40 JFAB CCOC(=O)c1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3C)n2C)c1 409165106 SNCNFPUCBNYYJD-UHFFFAOYSA-N 467.551 2.961 0 40 JFAB Cc1nccn1CC(=O)N(C)CCCC[C@H]1C(=O)N(C)CCCCCOc2ccccc2C(=O)N1C 643559867 NYFSYAWJUSXRNK-QHCPKHFHSA-N 497.640 2.982 0 40 JFAB Cc1cccc(C(=O)N2CC3(C2)[C@H](C(=O)N2CCOCC2)c2ccccc2C(=O)N3C(C)C)c1 1549167814 RPWFXDVRTCHJIT-QHCPKHFHSA-N 461.562 2.696 0 40 JFAB CN1CCN(C(=O)C[C@]2(COc3cccc(Cl)c3)CN(C(=O)c3cccc(F)c3)CCO2)CC1 2037905359 OBZXXHWDDZBDRL-RUZDIDTESA-N 489.975 2.933 0 40 JFAB CC1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)cc2)CC1 920960 CJFNRPIYGVGSHX-UHFFFAOYSA-N 481.615 2.757 0 40 JFAB COc1cccc(N2C[C@@H](C(=O)Nc3nnc(SCC(=O)NC4CCCC4)s3)CC2=O)c1 8907606 YJHMFFBNGMLOHQ-ZDUSSCGKSA-N 475.596 2.689 0 40 JFAB COc1ccc2cc([C@]3(C)NC(=O)N(CC(=O)NC(=O)Nc4ccc5c(c4)OCO5)C3=O)ccc2c1 9112513 WCDPQDYNJCWEHB-VWLOTQADSA-N 490.472 2.692 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2ccc(-n3cccn3)cc2)c1 9224018 PJSVVTUTZMANSG-UHFFFAOYSA-N 496.637 2.907 0 40 JFAB CCS(=O)(=O)N1CCc2cc(C(=O)CN3C(=O)[C@@H](C)N(c4ccc(C)cc4)C3=O)ccc21 9254166 HUUNAZMRCACUKN-MRXNPFEDSA-N 455.536 2.747 0 40 JFAB COc1ccccc1NC(=O)Cc1nnc(SCC(=O)N2CCN(c3ccccc3F)CC2)n1C 9264477 XISXFOGCSHQEHV-UHFFFAOYSA-N 498.584 2.585 0 40 JFAB CC[C@H](C)[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N1CCN(c2cccc(C)c2)CC1 9338656 BODBAAPVPZJMTR-PGRDOPGGSA-N 454.596 2.797 0 40 JFAB CCc1ccc(S(=O)(=O)Nc2cc3c(cc2N2CCCCC2)n(C)c(=O)c(=O)n3C)cc1 9686032 GBRAGAORDLUKBI-UHFFFAOYSA-N 456.568 2.591 0 40 JFAB O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)[C@H]1CCCCN1S(=O)(=O)c1ccccc1 9822306 KKNOOUZCLYUFNL-OAQYLSRUSA-N 477.608 2.653 0 40 JFAB Cc1cccc(-n2c(SCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)nc3ccccc3c2=O)c1C 10211600 XBOYVLKVSRNCGE-KRWDZBQOSA-N 471.604 2.740 0 40 JFAB O=c1[nH]c(=O)n(Cc2ccccc2)c2nc(-c3cnn(-c4ccccc4)c3)n(C[C@@H]3CCCO3)c12 10945415 KNKCUFYZQAWBHB-NRFANRHFSA-N 468.517 2.966 0 40 JFAB C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1 11185618 WQSLXYZXWCTRME-HNNXBMFYSA-N 464.551 2.737 0 40 JFAB CC(C)(C)c1cc(CCC(=O)OCC(=O)N[C@@H]2CCS(=O)(=O)C2)cc(C(C)(C)C)c1O 11759793 SBHWPAGSUOMUIW-MRXNPFEDSA-N 453.601 2.766 0 40 JFAB CCN(CC)CCN(C(=O)CN1C(=O)CCC1=O)c1nc2ccc(Br)cc2s1 12140849 QOUBSSSLQVLJSU-UHFFFAOYSA-N 467.389 2.883 0 40 JFAB COCCNC(=O)[C@@H](c1ccc(F)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1cc(C)cc(C)c1 12467294 CUJRRFRCNOPFCJ-HXUWFJFHSA-N 499.568 2.731 0 40 JFAB COCCNC(=O)[C@H](c1ccccc1Cl)N(C(=O)C(=O)NC1CCCC1)c1cccnc1 12641079 GKQOIOHRXUQCFH-FQEVSTJZSA-N 458.946 2.631 0 40 JFAB O=C(COc1cccc(I)c1)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 12752819 XIBRGNQAYWSKKK-MRXNPFEDSA-N 471.316 2.890 0 40 JFAB COc1ccccc1[C@@H]1C(C(N)=O)=C(C)Nc2nc(-c3cc(OC)c(OC)c(OC)c3)nn21 17243416 DWKFAEPQHWDZAI-LJQANCHMSA-N 451.483 2.754 0 40 JFAB CC(=O)N[C@@H](CC(=O)N1CCN(CC(=O)Nc2cccc(F)c2)CC1)c1ccc(Cl)cc1 17602976 ZEIKBZQSJGSPCD-NRFANRHFSA-N 460.937 2.829 0 40 JFAB O=C(CCCn1cnc2ccccc2c1=O)N1CCc2cc(S(=O)(=O)N3CCCCC3)ccc21 21975040 BYGMXRUAIBNUJN-UHFFFAOYSA-N 480.590 2.941 0 40 JFAB C[C@@H](NC(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 22365947 AXRZGLYGDRBEJI-GFCCVEGCSA-N 462.952 2.526 0 40 JFAB CCC[C@@]1(c2ccccc2)NC(=O)N(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)C1=O 22918542 KBTCOEFSTGUXBV-VWLOTQADSA-N 450.539 2.738 0 40 JFAB COc1cc2[nH]c(=O)n(CCCCC(=O)N3CCN(c4cccc(C)c4)CC3)c(=O)c2cc1OC 23126947 REMFTTUBIOBTJI-UHFFFAOYSA-N 480.565 2.535 0 40 JFAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)CNC(=O)NCc3ccccc3)ccc2OC)cc1 23200157 KOLWJEJDHZTJCA-UHFFFAOYSA-N 498.561 2.943 0 40 JFAB O=C(NCCCN1CCOCC1)c1ccc(CNS(=O)(=O)c2ccc3ccccc3c2)cc1 32675958 YCDQRDAWWMQXFT-UHFFFAOYSA-N 467.591 2.770 0 40 JFAB COc1cccc(NC(=O)CSc2ccccc2C(=O)N2CCN(CC(=O)N3CCCC3)CC2)c1 32719771 DDFWYBAOAPYMNU-UHFFFAOYSA-N 496.633 2.806 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCC[C@@H]1C(=O)N(C)CC(=O)Nc1cccc2ccccc12 32768363 DITPDQAPNRRZSQ-HXUWFJFHSA-N 470.551 2.695 0 40 JFAB NC(=O)c1cc(NC(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)ccc1F 33062822 DQRVXVKQIUUQKA-UHFFFAOYSA-N 471.466 2.749 0 40 JFAB Cc1ccc(CNC(=O)c2cn(C)nc2S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1 33310028 MYVYSXIVHQUJKV-UHFFFAOYSA-N 488.013 2.823 0 40 JFAB CC(=O)c1cccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)c1 36400917 HUNDYSJLIYAFER-UHFFFAOYSA-N 486.413 2.658 0 40 JFAB O=C(CN1C(=O)CCOc2ccccc21)NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O 39982777 JZRHILFBCAIUKI-UYRXBGFRSA-N 469.494 2.794 0 40 JFAB O=c1c(Cl)c(N2CCC(NS(=O)(=O)c3cccs3)CC2)cnn1Cc1ccccc1 40024900 AEXVRHYLAYOFSM-UHFFFAOYSA-N 465.000 2.954 0 40 JFAB CCn1c(=O)[nH]c(=O)c2cc(C(=O)Nc3ccc(N4CCN(Cc5ccccc5)CC4)cc3)cnc21 40051011 PQXVZPQALXFBFB-UHFFFAOYSA-N 484.560 2.679 0 40 JFAB COC(=O)c1cn([C@@H]2CCCC[C@@H]2NC(=O)c2cc(OC)c(Br)c(OC)c2)nn1 40152507 JQWNPEBQCPYFQM-GXTWGEPZSA-N 467.320 2.758 0 40 JFAB COCc1nn2c(nnc3c(=O)n(NC(=O)c4ccc(OC)cc4)ccc32)c1-c1ccccc1 40391283 ULQPHLDYTQEZHR-UHFFFAOYSA-N 456.462 2.645 0 40 JFAB CCn1cc(C(=O)NCCCOC(C)C)c(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)n1 49400512 ADZNDZRHNWXWGL-UHFFFAOYSA-N 498.049 2.612 0 40 JFAB CCc1ccc([C@@H]2NC(=O)NC(CN3CCN(C(=O)OC(C)(C)C)CC3)=C2C(=O)OC)cc1 57415303 KZKKLKFWXGWLFJ-FQEVSTJZSA-N 458.559 2.583 0 40 JFAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)[C@@H](C)OC[C@@H]3CCCCO3)CC2)c1C 58157657 NQISNMABBJGYHO-RTWAWAEBSA-N 452.617 2.727 0 40 JFAB COc1ccc(OC)c(NC(=O)Cn2c(=O)n(Cc3ccccc3OC)c(=O)c3sccc32)c1 67205431 GUYIHFXNCNLPNH-UHFFFAOYSA-N 481.530 2.938 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2CCN([C@@H](C(=O)OC)c3ccccc3Cl)CC2)nc1 96931189 MMJKVOFVSDCQAP-OAQYLSRUSA-N 481.018 2.802 0 40 JFAB C[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 223108416 BILPJSYVBKTGQO-SFHVURJKSA-N 477.602 2.966 0 40 JFAB COC(=O)c1cc(S(=O)(=O)NCc2nc(-c3ccc(OC)c(OC)c3)no2)ccc1Cl 223615413 DXPNTYSMQVXSNL-UHFFFAOYSA-N 467.887 2.672 0 40 JFAB COc1ccc(CCCNC(=O)CN(C)S(=O)(=O)c2ccc(SC)cc2)cc1OC 224003933 MLHLCMKQHPTNMM-UHFFFAOYSA-N 452.598 2.795 0 40 JFAB CCc1ccc(OCCNC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1 224816458 ZFFUHALMKHBBOZ-UHFFFAOYSA-N 462.568 2.762 0 40 JFAB CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O 225371012 XSAMLJWRCJQEGE-QFIPXVFZSA-N 475.611 2.795 0 40 JFAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 225376962 ITWRPIVVCOOZGV-JOCHJYFZSA-N 493.601 2.934 0 40 JFAB CC(C)(C)c1ccc(-c2noc(CNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2)cc1 225565462 NJTIMPVVWWSHLC-UHFFFAOYSA-N 484.578 2.985 0 40 JFAB COc1ccc(S(=O)(=O)N(C)CC(=O)NCCSc2ccc(Cl)cc2)cc1OC 225800567 AFOZIUNNOFITCD-UHFFFAOYSA-N 458.989 2.886 0 40 JFAB O=C1O[C@@]2(CCCN(Cc3ccnc(N4CCOCC4)n3)CC2)CN1CCc1ccccc1 257255169 KGKCLKBBGPXAJE-RUZDIDTESA-N 451.571 2.733 0 40 JFAB CCOC(=O)COc1ccc(NC(=O)[C@]23C[C@H]2CN(c2c(C)cccc2C)S3(=O)=O)cc1 260830715 HBYUFWMJPHJXLT-SBUREZEXSA-N 458.536 2.793 0 40 JFAB Cc1ccc(C)c(N(CCCC(=O)Nc2ccccc2C(=O)N2CCOCC2)S(C)(=O)=O)c1 408706091 VCPGKIMJBUJAMR-UHFFFAOYSA-N 473.595 2.961 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3C)OCO4)c(=O)n2[C@H]1c1ccccc1 408992140 ZVVJMFYEIGKJGW-AFHVAHMMSA-N 462.527 2.835 0 40 JFAB COc1cccc(N(CC(=O)Nc2ccccc2C(N)=O)S(=O)(=O)c2ccc(C)cc2)c1 409029083 VPXHJYBVLXBJMB-UHFFFAOYSA-N 453.520 2.937 0 40 JFAB O=C(CSc1nc2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2s1)N1CCOCC1 409332354 DLRRSCCTRVMXGC-BIPCEHGGSA-N 455.561 2.559 0 40 JFAB CC(=O)N1CCN(CC2(O)CCN(c3ccccc3C)CC2)C[C@@](O)(COc2ccc(F)c(C)c2)C1 585284529 XWXUMERLRDQKAC-NDEPHWFRSA-N 499.627 2.748 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCC2(CC1)[C@@H](C(=O)N(C)C)c1ccccc1C(=O)N2C(C)C 1549166874 KAUOLBLBDIFUCM-HXUWFJFHSA-N 488.610 2.551 0 40 JFAB COCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccco3)c(=O)n2[C@@H]1c1ccccc1Cl 1813587 NUARGUSYGGRWMH-LYPXWFNGSA-N 458.923 2.671 0 40 JFAB CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc2)cc1 3316578 OEHWTMDBIOUKGK-UHFFFAOYSA-N 467.551 2.639 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)Oc2ccccc2N2C(=O)[C@H]3[C@H]4CC[C@H](C4)[C@@H]3C2=O)cc1 8450233 PSQRZRQDLYOJMP-YQMDMEMYSA-N 454.504 2.948 0 40 JFAB C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1)C2=O 8883920 ZGAHAXMCAPUVPX-MPBGBICISA-N 457.499 2.758 0 40 JFAB CN(CCCC(=O)Nc1sc2c(c1C(N)=O)CCCC2)S(=O)(=O)c1ccc(F)cc1 9253051 QMMWCCDASOCBQV-UHFFFAOYSA-N 453.561 2.904 0 40 JFAB Cc1cccc(N2CCN(C(=O)[C@H]3CCCN3C3=NS(=O)(=O)c4ccccc43)CC2)c1C 9367729 CMHAPAKBSCWJSD-OAQYLSRUSA-N 452.580 2.566 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)cc1 9495893 PDFHJGJMTLADDV-UHFFFAOYSA-N 476.551 2.846 0 40 JFAB CCCOc1c(Br)cc(C(=O)OCC(=O)NC(=O)c2cccn2C)cc1OC 9510293 IJCMGHZBIGJIKN-UHFFFAOYSA-N 453.289 2.698 0 40 JFAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccc3c(c2)OCCO3)Cc2ccco2)cc1 9666782 IRXJRPULLUYYNC-UHFFFAOYSA-N 470.547 2.909 0 40 JFAB O=C(NN1C(=O)NC2(CCCCC2)C1=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 9795141 CJIWQEDFSBBRGF-UHFFFAOYSA-N 484.578 2.526 0 40 JFAB CCOC(=O)Cn1/c(=N/C(=O)CCSc2ccccc2)sc2cc(S(N)(=O)=O)ccc21 9809740 FYKIWTOFKQQQFS-XDOYNYLZSA-N 479.605 2.523 0 40 JFAB COc1cccc(-n2nnc3c(N4CCN(C(=O)c5c(F)cccc5Cl)CC4)ncnc32)c1 9850876 QNPCXCDBHORNOX-UHFFFAOYSA-N 467.892 2.974 0 40 JFAB CCN(CC(=O)NCc1ccc(F)cc1)C(=O)[C@@H]1CCCCN1S(=O)(=O)c1ccc(C)cc1 9884455 NGXRARQXHJTPGM-QFIPXVFZSA-N 475.586 2.842 0 40 JFAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCO4)C2=O)c1 10216675 WIVKGIXQRMJMOQ-AVRWGWEMSA-N 481.505 2.563 0 40 JFAB CCOc1ccccc1-n1c(-c2ccccc2)cn2c3c(=O)n(CCOC)c(=O)n(C)c3nc12 10271932 ULIZTRHTADFGGN-UHFFFAOYSA-N 459.506 2.851 0 40 JFAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1 12480923 BMCIVXBELNOOEO-KRWDZBQOSA-N 450.518 2.955 0 40 JFAB Cc1ccccc1CN1CCN(C(=O)CSc2nnc(N3CCOCC3)n2-c2ccccc2)CC1 12528035 KINMCRRZJQQKIQ-UHFFFAOYSA-N 492.649 2.849 0 40 JFAB CC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13496014 QAHPPMOIRKIBLA-SFTDATJTSA-N 454.575 2.646 0 40 JFAB COc1cccc([C@H](c2nnnn2C[C@@H]2CCCO2)N2CCN(c3ccccc3F)CC2)c1OC 13504546 WXKGIQNVMBORCM-FDDCHVKYSA-N 482.560 2.920 0 40 JFAB COc1ccc([C@@H](CC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)NC(C)=O)cc1 14047876 MRVQYQSAQWGCQT-QGZVFWFLSA-N 486.015 2.511 0 40 JFAB Cc1ccc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1S(=O)(=O)Nc1ccccc1F 14068424 GENIVQOOWIMTIY-UHFFFAOYSA-N 474.514 2.738 0 40 JFAB COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)Cc3csc(-c4ccccc4)n3)CC2)c1 15092028 IZBGSURGWUMOPD-UHFFFAOYSA-N 487.603 2.903 0 40 JFAB Cc1nc2c(C)cccn2c(=O)c1Cc1nnc(SCC(=O)Nc2cccc(F)c2)n1C 15859262 LRRXDIHNXBXJHV-UHFFFAOYSA-N 452.515 2.901 0 40 JFAB COc1ccccc1N1CCN(C(=O)COc2ccc(S(=O)(=O)NC3CCCC3)cc2)CC1 16248063 QROCHYBGOWPSGE-UHFFFAOYSA-N 473.595 2.644 0 40 JFAB CCNc1nc(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)nc2ccccc12 16397369 LFKATQMBIRENLW-UHFFFAOYSA-N 471.608 2.687 0 40 JFAB O=C(Cc1cc(Cl)c2c(c1)OCCCO2)NCc1ccccc1CS(=O)(=O)N1CCOCC1 17591909 BOJDGYBIYUOZSJ-UHFFFAOYSA-N 494.997 2.522 0 40 JFAB O=C(CN(Cc1ccccc1Cl)C(=O)c1ccc(CN2CCOCC2)o1)NC[C@@H]1CCCO1 19348692 URYXDIPIAUBIBC-IBGZPJMESA-N 475.973 2.703 0 40 JFAB Clc1ccc([C@H]2N=C3NCN(CCCN4CCOCC4)CN3c3nc4ccccc4n32)cc1 20101296 BZEOZTIPLZXOOL-QFIPXVFZSA-N 465.989 2.955 0 40 JFAB S=C(NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCSCC1)Nc1ccc(-n2cccn2)cc1 20503879 RQMMLYCEWHZUAD-CNNODRBYSA-N 456.685 2.918 0 40 JFAB biogenic,in-vitro CCN(CC)S(=O)(=O)c1ccc(CCNS(=O)(=O)c2ccc(OC)c(Cl)c2)cc1 22227645 WZWRWPBJSZPMPF-UHFFFAOYSA-N 461.005 2.900 0 40 JFAB CCN(CC)[C@@H](CNC(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1)c1ccccc1 22752883 ACLRSXQSGCPESM-FQEVSTJZSA-N 467.599 2.754 0 40 JFAB CCOc1cc2c(cc1CNC(=O)CN1CCN(Cc3ccc4c(c3)OCO4)CC1)O[C@H](C)C2 22791812 VJELMCXIFFSCEL-GOSISDBHSA-N 467.566 2.571 0 40 JFAB COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OCc1nc(-c2cccc(Cl)c2)no1 23864634 LPOOFVYFFBBRMV-UHFFFAOYSA-N 461.858 2.547 0 40 JFAB O=C(c1cc2c(nc3sccn32)s1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 30958971 XYXZKUCGSKGQOU-UHFFFAOYSA-N 450.542 2.896 0 40 JFAB Nc1c(N(CCC2=CCCCC2)C(=O)CCN2CCSC2=O)c(=O)[nH]c(=O)n1Cc1ccccc1 32784639 ULRZGOZKZXHGKJ-UHFFFAOYSA-N 497.621 2.950 0 40 JFAB CCOC(=O)c1ccc(N2CCN(C(=O)CCc3c(C)nc4cc(C)nn4c3C)CC2)nc1 32809491 QTLPSAJOLLKXHY-UHFFFAOYSA-N 450.543 2.508 0 40 JFAB CCCn1c(=O)n(C)c(=O)c2c(SCCS(=O)(=O)c3ccccc3)nc(C(C)C)nc21 32865380 JUIFBMAHPCJRKZ-UHFFFAOYSA-N 462.597 2.590 0 40 JFAB C[C@H](OC(=O)[C@H]1CCCCN1S(=O)(=O)c1cccc2nsnc12)C(=O)N(C)c1ccccc1 32910218 LKUSZHJUABEEJV-MAUKXSAKSA-N 488.591 2.829 0 40 JFAB O=C(OCCN1C(=O)c2ccccc2C1=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 32910324 ORDKKZHWFMBNNL-JOCHJYFZSA-N 468.465 2.733 0 40 JFAB C[C@@H](NS(=O)(=O)c1ccc(OCC(=O)N2CCN(C)CC2)c(Cl)c1)c1ccccc1 33386126 LOGGSZJUYIMJKZ-MRXNPFEDSA-N 451.976 2.532 0 40 JFAB CCn1nc(C)c2c1c(=O)n(Cc1ccco1)c(=O)n2CC(=O)Nc1ccc(OC)c(Cl)c1 35374227 JSLNJPGPTVWWFT-UHFFFAOYSA-N 471.901 2.630 0 40 JFAB NC(=O)C1CCN(c2cc(-c3noc([C@@H]4CCCN4Cc4ccc5c(c4)OCO5)n3)ccn2)CC1 35424699 SWJSVQUPGFDRJY-IBGZPJMESA-N 476.537 2.899 0 40 JFAB biogenic,in-vitro CCCn1c(=O)c2sccc2n2c(CCC(=O)N3CCN(c4ccccc4F)CC3)nnc12 35528706 SJLHXGZXCUESQF-UHFFFAOYSA-N 468.558 2.936 0 40 JFAB COc1ccc(OC)c(NC(=O)Cn2nc3c4cc(-c5ccc(F)cc5)nn4ccn3c2=O)c1 38487187 WIWGHUIUMQTPSA-UHFFFAOYSA-N 462.441 2.606 0 40 JFAB CCc1nnc(NC(=O)[C@H](C)Sc2nnc([C@@H](C)NC(=O)c3ccccc3F)n2C)s1 48513918 DBZJGTBXGSEBIO-MNOVXSKESA-N 463.564 2.978 0 40 JFAB CCOc1ccccc1[C@H]1NC(=O)NC(CN2CCN(c3cccc(OC)c3)CC2)=C1C(=O)OC 57415744 BRVPFHPGPXKTMM-XMMPIXPASA-N 480.565 2.697 0 40 JFAB COC(=O)c1ccc(NC(=O)Cn2c(=O)n(Cc3ccccc3F)c(=O)c3sccc32)cc1 57426777 NUHIYUOBEBBBMC-UHFFFAOYSA-N 467.478 2.837 0 40 JFAB COc1ccc(-n2c(NCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)nc3ccccc3c2=O)cc1 70503720 JJTWJNDVFZMTBK-QFIPXVFZSA-N 472.501 2.618 0 40 JFAB CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)Nc1ccc(S(=O)(=O)N3CCCCC3)cc1)C(=O)C2 100920855 QACGXULMLWGFAZ-HRAATJIYSA-N 454.614 2.998 0 40 JFAB CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O 102895476 DCWOYYRKGSRYIY-HZPDHXFCSA-N 456.930 2.656 0 40 JFAB Cc1cc(C)n2nc(C(=O)OCC(=O)/N=c3/sccn3Cc3ccccc3Cl)nc2n1 103079219 FOKVXHZAXBFQAF-BSYVCWPDSA-N 456.915 2.590 0 40 JFAB C[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccc2c(c1)OCCO2 222690748 JRVBVIKQGBXMMT-CQSZACIVSA-N 466.943 2.623 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 222817361 MUQCWDKQEBIQHN-LJQANCHMSA-N 475.611 2.713 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O 222905858 DTSDQAQSKVNNOA-QGZVFWFLSA-N 496.029 2.976 0 40 JFAB CCOc1ccc(N([C@@H](CC)C(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)cc1 223881522 PNLXVINUXSCWEP-KKSFZXQISA-N 482.624 2.911 0 40 JFAB CCOc1ccc([C@@H](C)NC(=O)CN(C)S(=O)(=O)c2ccc(OC)cc2)cc1OCC 224722181 ISQJSMCCXNPZJB-MRXNPFEDSA-N 450.557 2.991 0 40 JFAB CCOc1ccccc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@@H](C)C(=O)NC)S(C)(=O)=O 225389439 CJFIAPDLOYRQMX-INIZCTEOSA-N 482.002 2.668 0 40 JFAB C[C@@]12CC(=O)[C@@](C)(C1)[C@@H]1C(=O)N(c3ccc(N4C(=O)[C@H]5[C@@H](C4=O)[C@]4(C)CC(=O)[C@]5(C)C4)cc3)C(=O)[C@@H]12 245226267 NBVDVLCIMKDBOT-DMIOPXSRSA-N 488.540 2.676 0 40 JFAB O=C(C[C@@]1(COc2ccccc2)CCCN(S(=O)(=O)c2ccccc2F)C1)N1CCOCC1 257276814 NVGCPDNLBKZDGN-DEOSSOPVSA-N 476.570 2.925 0 40 JFAB COc1cccc(CN(C(=O)CN(c2ccccc2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)c1 260759832 FUDMGBGTKLYSCI-GOSISDBHSA-N 475.611 2.793 0 40 JFAB O=C(CN1C(=O)N/C(=C\c2cc3c(cc2Br)OCO3)C1=O)Nc1ccccc1F 409201541 MELTYZQCKZPGOU-RZNTYIFUSA-N 462.231 2.848 0 40 JFAB O=C(NC[C@@H](O)COc1ccc(F)c(F)c1)C(=O)Nc1ccc(-c2noc(C(F)(F)F)n2)cc1 591854991 XVKLZKKWLDODTJ-GFCCVEGCSA-N 486.353 2.528 0 40 JFAB COc1ccccc1CCCC(=O)N1CCC2(CCCCOCCCNC(=O)[C@H](C)NC2=O)CC1 643564209 XPAIAXOBNKEHQI-NRFANRHFSA-N 487.641 2.838 0 40 JFAB CCn1nnc(-c2ccccc2NS(=O)(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)n1 4410327 DGJFFCHPEZHJML-UHFFFAOYSA-N 490.611 2.726 0 40 JFAB CC(=O)N1CCc2cc(C(=O)[C@H](C)OC(=O)c3ccc4c(c3)SC3=NS(=O)(=O)CCN34)ccc21 8708301 KGIYZDQWQXVTGS-ZDUSSCGKSA-N 499.570 2.635 0 40 JFAB Cn1ccnc1SCC(=O)Nc1ccc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)cc1 9466526 AYMOWPFDPQWDDC-UHFFFAOYSA-N 463.563 2.749 0 40 JFAB COc1ccc(N(C)S(=O)(=O)c2ccc(Cl)c(C(=O)NCCC(=O)N3CCCC3)c2)cc1 9512710 JEOVTCKLJVQFMQ-UHFFFAOYSA-N 479.986 2.916 0 40 JFAB COC(=O)c1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(Cl)cc3)c(=O)c3ncccc32)cc1 9660687 SMWCLRDBNJEJND-UHFFFAOYSA-N 478.892 2.685 0 40 JFAB CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2c(Cl)cc(S(N)(=O)=O)cc2Cl)c1C 9993331 WFLYBIDUFBJYEI-UHFFFAOYSA-N 462.311 2.584 0 40 JFAB COc1ccccc1N1CCN(C(=O)CSc2ccc(S(=O)(=O)N3CCCC3)cc2)CC1 10010154 GKJOFWLWQGMESR-UHFFFAOYSA-N 475.636 2.921 0 40 JFAB Cc1cc(C)cc(OCC(=O)O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c1 10317972 LVPZYFRDZCNPPS-QGZVFWFLSA-N 484.534 2.843 0 40 JFAB Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)Nc1ccc(-n2cnc3ccccc32)cc1 10428597 WFXRBMKELMXGRU-UHFFFAOYSA-N 458.522 2.825 0 40 JFAB COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)CCc3c(C)nn(CC(C)C)c3C)CC2)c1 10443768 MWNPQHOOYMYYAT-UHFFFAOYSA-N 492.642 2.639 0 40 JFAB CNS(=O)(=O)Cc1ccccc1CNS(=O)(=O)c1ccc(Cl)cc1C(F)(F)F 10745349 WFHHGKPSFLEAAN-UHFFFAOYSA-N 456.895 2.887 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCCOc1ccc2ccccc2c1 10995421 NLLHFJLKFQEXRW-UHFFFAOYSA-N 454.548 2.978 0 40 JFAB CS(=O)(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 11125676 MBTZHXYJRWTPOW-UHFFFAOYSA-N 456.973 2.783 0 40 JFAB CC(=O)N(c1nc(Cn2cnc3c2c(=O)n(C)c(=O)n3C)cs1)c1c(C)cc(C)cc1Cl 12538568 LDKQXLHPOJAXKQ-UHFFFAOYSA-N 472.958 2.893 0 40 JFAB CCOc1ccc2nc(SCC(=O)N3CCN(S(=O)(=O)c4ccc(F)c(F)c4)CC3)[nH]c2c1 12627439 MPIIUVPZYFOQBT-UHFFFAOYSA-N 496.561 2.865 0 40 JFAB C[C@H](Nc1cccc(S(=O)(=O)N2CCCC2)c1)C(=O)Nc1ccc(N2CCOCC2)cc1 12783118 RVTYGVFAITUNGP-SFHVURJKSA-N 458.584 2.747 0 40 JFAB Cc1ccc(C)c(OC[C@H](O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCCCO4)C2=O)c1C 12890589 GXVLXYPKDTVFGD-CLOONOSVSA-N 454.523 2.980 0 40 JFAB O=C(Nc1ccc2c(c1)OCO2)c1cc(S(=O)(=O)NC[C@@H]2CCCO2)ccc1Br 12984191 RECHSXYKLDVQEF-ZDUSSCGKSA-N 483.340 2.887 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1CCN(c2ccccc2)CC1 13056333 HRUMMHXGGHUDIC-UHFFFAOYSA-N 456.612 2.930 0 40 JFAB Cc1ccc(/C=C/c2nc(=S)n(CN3CCN(S(=O)(=O)N4CCCCCC4)CC3)[nH]2)o1 14234208 COFJDHJRGNNWFM-CMDGGOBGSA-N 466.633 2.708 0 40 JFAB COc1cc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc(N3CCCC3)nn2)c(OC)c2c1OCO2 15106996 XSHGTTHTSBBRBC-CQSZACIVSA-N 478.509 2.791 0 40 JFAB COc1ccc(NC(=O)[C@@H]2C[C@@H](CCC(N)=O)N[C@@]23C(=O)Nc2c(C)cc(Cl)cc23)cc1 15973260 DNDWTOVLINBWLH-KFCXZAFISA-N 456.930 2.687 0 40 JFAB Cc1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)S(C)(=O)=O)c1 19856120 AFVYRPXQWJMHID-UHFFFAOYSA-N 479.624 2.964 0 40 JFAB O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@H](CCc3ccccc3)N2C(=O)CN1CCN1CCOCC1 20610455 YHZQGSVCVBYAEF-DQEYMECFSA-N 472.589 2.770 0 40 JFAB biogenic CCOC(=O)[C@@H]1C(=O)N(CCOC)c2nc3ccccc3n2[C@@H]1c1ccc(OC)cc1OC 20802464 SUCCVHHQJNYQIB-LEWJYISDSA-N 453.495 2.815 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)CC(=O)O[C@@H](C)C(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc1 21581238 XUGOWHWZQHNXOX-JTQLQIEISA-N 480.411 2.881 0 40 JFAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccccn2)cc1C 22268210 XMECVGPTXASQQK-JOCHJYFZSA-N 453.564 2.995 0 40 JFAB Cc1ccnc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(N4CCCC4=O)cc3)cc2)n1 22534901 OMAVFLLRUDDYOK-UHFFFAOYSA-N 487.563 2.513 0 40 JFAB CN(C)C(=O)COc1ccccc1C(=O)N(C)Cc1ccc(C(=O)NCC(F)(F)F)cc1 23056710 DFANOCMFNPBRGB-UHFFFAOYSA-N 451.445 2.718 0 40 JFAB CCOC(=O)[C@](NC(=O)c1ccccc1)(N1CCN(Cc2ccc3c(c2)OCO3)CC1)C(F)(F)F 23471865 NXPITLBFXFCJIO-QHCPKHFHSA-N 493.482 2.785 0 40 JFAB CN(C)S(=O)(=O)c1ccccc1CNC(=O)COC(=O)c1cc2cc(Br)ccc2[nH]1 31461112 WSYNJXBHBWWCAE-UHFFFAOYSA-N 494.367 2.654 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@@H](CO)Cc3ccsc3)CC2)c(C)c1 32803167 UZDWWKGJAACSCM-IBGZPJMESA-N 450.626 2.733 0 40 JFAB COc1cc2cc(C(=O)N[C@H](C)C(=O)Nc3ccc4c(c3)OCO4)n(C)c2c(OC)c1OC 35686254 YNZOMEYKEVFEQJ-GFCCVEGCSA-N 455.467 2.690 0 40 JFAB C[C@H]1Oc2ccccc2O[C@@H]1C(=O)N1CCN(c2nc3c(S(C)(=O)=O)cccc3s2)CC1 36704938 DCDPQLZEWONDJG-VLIAUNLRSA-N 473.576 2.577 0 40 JFAB CCc1ccc(-c2cc3c(=O)n(CC(=O)Nc4cc(OC)c(OC)c(OC)c4)ncn3n2)cc1 67208917 UHUXGCRGWPJFGG-UHFFFAOYSA-N 463.494 2.785 0 40 JFAB O=C(C[C@H](CN1CCN(Cc2cccnc2)CC1)C(=O)O)Nc1cccc(C(F)(F)F)c1 71283405 PQWRTOGJHTWVDO-QGZVFWFLSA-N 450.461 2.948 0 40 JFAB COc1ccc(CCN2C(=O)[C@@H]3[C@@H](CC(C)C)N[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1OC 95346219 WERCRISNVZOEAQ-YRCDICCDSA-N 477.561 2.713 0 40 JFAB CCOC(=O)c1ccc(N2C(=O)C[C@@H](c3c(C)nn(-c4nc5ccccc5[nH]4)c3O)C2=O)cc1 100069087 JNGOOFDWQZPDOP-INIZCTEOSA-N 459.462 2.986 0 40 JFAB COc1ccc(CN(C(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)[C@@H](C)C(=O)NC(C)(C)C)cc1 223084585 CSRIIHLVXVKVLI-DZFGPLHGSA-N 469.582 2.668 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)NCc1cccc(C(F)(F)F)c1 223258521 ICUBUHATJCAWEC-UHFFFAOYSA-N 455.502 2.880 0 40 JFAB O=C(NCCOCc1ccccc1)[C@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 223995748 JYYJWMQVTASKGT-HSZRJFAPSA-N 452.532 2.976 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C 224381935 FWVHTVQAURRIIA-OAQYLSRUSA-N 496.580 2.521 0 40 JFAB Cc1noc(C)c1CCC(=O)N1CC[C@H](Oc2ccccc2)[C@@H](CC(=O)N2CCN(C)CC2)C1 257220055 DJHYSVJTYZBQDZ-URXFXBBRSA-N 468.598 2.684 0 40 JFAB O=C(O)CCC(=O)N[C@@H]1C[C@@H](Oc2cccc(Cl)c2)[C@H](O)[C@H]1N1CCc2ccccc2C1 257292136 QKDITJNZYDOZAI-CHOVIJNXSA-N 458.942 2.629 0 40 JFAB CNC(=O)[C@@H]1CN(CCc2ccccc2)CCN1C(=O)C1(c2cc(C)cc(C)c2)CCOCC1 257300881 RWAVRGFHLOLJOH-VWLOTQADSA-N 463.622 2.853 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N(C)Cc3ccccc3F)C2)cc1OC 260734065 FUAODKXEMDGIKJ-KRWDZBQOSA-N 450.532 2.902 0 40 JFAB Cc1ccc(N([C@H](C)C(=O)NCc2ccc(CN3CCOCC3)cc2)S(C)(=O)=O)cc1C 260888516 PLBPJPRCXAJGRD-HXUWFJFHSA-N 459.612 2.607 0 40 JFAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)C2=O)c1 409176276 ZTFQLLSZZUDJFA-KGENOOAVSA-N 495.557 2.908 0 40 JFAB COC(=O)c1ccccc1N1C(=O)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C1=O 409292736 GABMGFGBXXLYML-SFTDATJTSA-N 473.437 2.798 0 40 JFAB COc1ccc(N2C(=O)N[C@@H](CC(=O)N3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@@H]56)[C@H]43)C2=O)cc1 524729046 APDGGZSKDNZHTG-DYJOPPPLSA-N 478.593 2.932 0 40 JFAB biogenic Cc1nc(CN2CC[C@]3(CN(C(=O)c4csnn4)C[C@H]3c3cn(C(C)C)cn3)C2=O)cs1 585106426 FVFRJXYPNPJUCA-HRAATJIYSA-N 471.612 2.739 0 40 JFAB CCOc1cc(CN(C)C[C@H](O)COc2cccc(OC)c2)ccc1OCCN1CCOCC1 585272400 KNDPODIBDIZCCV-QFIPXVFZSA-N 474.598 2.677 0 40 JFAB C[C@@H]1Cc2ccccc2N1C1CCN(C(=O)NCc2ccc([C@]3(C)NC(=O)NC3=O)cc2)CC1 590872248 YLRPAFDNYZLIEJ-QUGAMOGWSA-N 461.566 2.866 0 40 JFAB CS(=O)(=O)NC[C@@H]1CCC[C@@H]1NC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1c1cccs1 1633669458 IXFISDPWEDLUGV-BQJUDKOJSA-N 461.653 2.798 0 40 JFAB COc1ccc(CCNC(=O)[C@H]2CS[C@@H]3c4ccc(OC)c(OC)c4C(=O)N23)cc1OC 2118612 RBJKEYOFNZPJRW-IQMFZBJNSA-N 458.536 2.650 0 40 JFAB biogenic CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccnc3)c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1 8445257 YJCCJBUSCAUOJZ-VLOXRPPESA-N 463.559 2.981 0 40 JFAB COc1ccc(-c2nnn(C3CCN([C@@H]4CC(=O)N(c5cccc(C)c5)C4=O)CC3)n2)cc1OC 8694561 RMSZSQUGDRHBCH-HXUWFJFHSA-N 476.537 2.635 0 40 JFAB CC(C)[C@@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C 8877165 XUSXJIVUVOEPDG-BOCITWAFSA-N 495.645 2.896 0 40 JFAB biogenic CC[C@H](c1nnc(SCC(=O)N2CC(=O)NC(=O)C23CCCCC3)n1Cc1ccccc1)N(C)C 8924173 TUPKZTTXJABMNV-LJQANCHMSA-N 498.653 2.619 0 40 JFAB COc1ccccc1C(=O)NCc1nnc(S[C@@H](C)C(=O)Nc2nc(C)c(C)s2)n1C 9303901 BMSBYCFSTOKUOB-ZDUSSCGKSA-N 460.585 2.946 0 40 JFAB COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Cl)c(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)c1 9593218 GYWBWCAZAREKTL-QINHECLXSA-N 494.997 2.652 0 40 JFAB CN(C)CCN(C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nc2c(F)cccc2s1 9603972 KCYPGKUQKOKXMV-UHFFFAOYSA-N 492.598 2.665 0 40 JFAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)c2cccc(S(=O)(=O)NCc3cccs3)c2)C1=O 9607753 ZUPUDRIXWCYILL-QHCPKHFHSA-N 498.586 2.729 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)NCc2ccc(F)cc2)cc1 9744819 KRVQQRSENTZWRO-FQEVSTJZSA-N 461.559 2.500 0 40 JFAB CC(C)[C@H](NC(=O)N1CCN(S(=O)(=O)N2CCCCCC2)CC1)c1ccc2c(c1)OCCO2 9793364 NSBHKUDYVDPUJU-QFIPXVFZSA-N 480.631 2.603 0 40 JFAB CCOc1ccc(-n2nnc3c(N4CCN(C(=O)c5c(OC)cccc5OC)CC4)ncnc32)cc1 9851623 GMCIAICCDGMWPA-UHFFFAOYSA-N 489.536 2.589 0 40 JFAB Cc1cccc(C(=O)O[C@H](C(=O)NCc2ccccn2)[C@@H](OC(=O)c2cccc(C)c2)C(=O)O)c1 9974077 BQHMXQBEZLGTDW-FCHUYYIVSA-N 476.485 2.850 0 40 JFAB COC(=O)C1CCN(C(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)cc2)CC1 10542015 WPOXFRPWZILKCX-UHFFFAOYSA-N 460.552 2.611 0 40 JFAB C[C@H](OC(=O)c1c(F)cccc1F)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 11030263 VNMFGYGXDKYQJX-LBPRGKRZSA-N 462.434 2.740 0 40 JFAB CC1(C)CC(NC(=O)CCNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC(C)(C)N1 11423295 RJXMRGBVTZIZJY-UHFFFAOYSA-N 451.511 2.679 0 40 JFAB Cn1c(=O)n(CN2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)c2ccccc21 12764711 UPNIOJOHYCUCDG-UHFFFAOYSA-N 455.367 2.611 0 40 JFAB Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc2)cc1C 13095699 PWFBZIRXSJOZAJ-UHFFFAOYSA-N 451.552 2.857 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCS(=O)(=O)c1ccc(C)cc1 14374857 JKLJAMVBYNRKDW-UHFFFAOYSA-N 480.608 2.981 0 40 JFAB O=C1COc2ccc(S(=O)(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)cc2N1 14849768 BYISEDWJRWYOCI-UHFFFAOYSA-N 457.430 2.674 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1NC(=O)c1cccc(C(F)(F)F)c1 15637937 UCWJAJJUPUALQF-UHFFFAOYSA-N 457.474 2.902 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)Cc2ccccc2F)c1 15647449 FDTSJGAGAWWWRX-UHFFFAOYSA-N 462.591 2.789 0 40 JFAB COc1cccc(NC(=O)CSc2nnc(Cc3cc(=O)[nH]c(=O)[nH]3)n2-c2cc(C)ccc2C)c1 17026658 CROZSRUFWDYRPL-UHFFFAOYSA-N 492.561 2.591 0 40 JFAB CCN1CCN(C(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(OC)c(Cl)c2)CC1 19928850 SGYPGBZIYFGLBG-UHFFFAOYSA-N 458.024 2.836 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)O[C@H](C)c3nc4ccccc4c(=O)[nH]3)cc2)C[C@@H](C)O1 21284561 NHWORAJULMQYDT-OWCLPIDISA-N 471.535 2.639 0 40 JFAB CC(C)(C)c1ccc(S(=O)(=O)NCCC(=O)NC2CCN(C(=O)c3ccoc3)CC2)cc1 22900742 ORDRKAZXZYJRCS-UHFFFAOYSA-N 461.584 2.667 0 40 JFAB CCOc1cc2c(cc1CNC(=O)[C@H]1CC(=O)N(c3ccc4c(c3)OCCO4)C1)O[C@@H](C)C2 24318193 KSZYINDOIJKZIM-YJBOKZPZSA-N 452.507 2.849 0 40 JFAB Cc1ccc(NC(=O)[C@H](C)OC(=O)c2c(C)[nH]c3ccccc23)cc1S(=O)(=O)N1CCOCC1 32824093 NMFOOVJGSMHRDA-KRWDZBQOSA-N 485.562 2.990 0 40 JFAB O=C(NCc1ccc(N2CCC(CO)CC2)nc1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl 40150210 ZEXMWASXUGDXHX-UHFFFAOYSA-N 493.029 2.658 0 40 JFAB CS(=O)(=O)N1C[C@H](C(=O)Nc2ccccc2C(=O)N2CCCC2)Oc2ccc(Cl)cc21 44786680 CSBBZBUTEUPMMF-LJQANCHMSA-N 463.943 2.742 0 40 JFAB CCOc1ccc(NC(=O)[C@@H](CCSC)NC(=O)CNC(=O)c2ccc(OC)cc2)cc1 46086541 SWNIMIHMALWUMC-HXUWFJFHSA-N 459.568 2.700 0 40 JFAB CCN1CCC(N(C)C(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)c2csc(NC(C)=O)n2)CC1 58166833 LWROJEFOLWPCSW-VDGAXYAQSA-N 461.632 2.818 0 40 JFAB Cc1cc(C)nc(-n2nc(C)c(CC(=O)N(C)C3CCN(CCc4ccncc4)CC3)c2C)n1 58179523 SHOTWNMBNJDGTJ-UHFFFAOYSA-N 461.614 2.999 0 40 JFAB COc1ccc(-n2cnnc2SCC(=O)N2CCC(CN3C[C@H](C)O[C@@H](C)C3)CC2)cc1 58378501 KTDHPPNLSLROTQ-ROUUACIJSA-N 459.616 2.716 0 40 JFAB COc1ccc(-c2csc3nc(C)nc(N4CCN([C@H]5CCS(=O)(=O)C5)CC4)c23)cc1OC 62264281 SSPGRCIUGJJMEC-KRWDZBQOSA-N 488.635 2.993 0 40 JFAB CC[C@H](C)NC(=O)CSc1nc2c(C)nn(CC)c2c(=O)n1Cc1ccc2c(c1)OCO2 64817347 QWEQERGKNNGJPO-ZDUSSCGKSA-N 457.556 2.705 0 40 JFAB O=C(Cn1ncn2nc(-c3ccc(Br)cc3)cc2c1=O)N1CCc2ccccc21 67197284 TYGDDTKLOYGEST-UHFFFAOYSA-N 450.296 2.910 0 40 JFAB CCOc1ccc(NC(=O)Cn2c(=O)ncc3cc(S(=O)(=O)N4CCCC[C@H]4C)ccc32)cc1 71772498 UWKMFZDGSAUDFE-QGZVFWFLSA-N 484.578 2.997 0 40 JFAB CC1CCC2(CC1)NC(=O)N(CN1CCN(Cc3nc(-c4ccc(Cl)cc4)no3)CC1)C2=O 95947222 ZHPOFRJHTXKICR-UHFFFAOYSA-N 472.977 2.966 0 40 JFAB O=C(C[C@@H](N[C@H](CC(=O)Nc1ccc(Cl)cc1)C(=O)O)C(=O)O)Nc1ccc(Cl)cc1 96305816 JBDDCTJBZMEPKW-HZPDHXFCSA-N 468.293 2.847 0 40 JFAB CSCC[C@H](C(=O)NCc1ccc(N2CCCC2=O)cc1)N1C(=O)[C@H]2CCCC[C@@H]2C1=O 102873947 HHEBYNDLNMDKTK-SLFFLAALSA-N 457.596 2.727 0 40 JFAB O=C(CN1C(=O)S/C(=C\c2c[nH]c3ccc(Br)cc23)C1=O)N1CCOCC1 106695175 GCZXWVOSTPMUSH-CHHVJCJISA-N 450.314 2.826 0 40 JFAB CC(C)CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(C)S(C)(=O)=O 223044344 KIKOBYIYJOGQHX-HSZRJFAPSA-N 473.639 2.680 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 224732435 BWUZVSVXNYVGAP-FQEVSTJZSA-N 459.612 2.867 0 40 JFAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(CC(=O)N3CCCC3)cc2)cc1 226044529 AOVYLUQYDXYTHB-UHFFFAOYSA-N 459.568 2.509 0 40 JFAB C[C@]1(O)CN(CC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)CC[C@@H]1Oc1ccccc1 257255899 KJIXEXOIFXCWHX-ZCYQVOJMSA-N 487.622 2.704 0 40 JFAB CCc1ccc(NC(=O)CN2CC[C@@H]3[C@@H](c4ccccc4)N(C(C)=O)C[C@]3(NC(C)=O)C2)cc1 257337207 YRWVDLSUZIBBLI-ZRJLEYOISA-N 462.594 2.988 0 40 JFAB Cc1cc(C)cc(N([C@H](C)C(=O)NCc2cccc(CN3CCOCC3)c2)S(C)(=O)=O)c1 260903957 YRPSFXPVHRHTIK-HXUWFJFHSA-N 459.612 2.607 0 40 JFAB COc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)cc2)c(OC)c1 408655984 DXGYZZDWEMUKDL-ZMMDUFCOSA-N 476.485 2.811 0 40 JFAB CCOc1ccc(C(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)cc1S(=O)(=O)N1CCCC1 408697734 LQLGBNHXLXIGMR-UHFFFAOYSA-N 490.534 2.695 0 40 JFAB Cc1nc(S(=O)(=O)N2CCC(N3CCC(Oc4ccc(C(F)(F)F)cn4)CC3)CC2)cn1C 618256240 GNPXYGASKPDZCB-UHFFFAOYSA-N 487.548 2.839 0 40 JFAB COc1ccc(C(=O)N2CCC[C@H](c3nc4c(nnn4Cc4ccc(C)cc4)c(=O)[nH]3)C2)cc1OC 1334268 JAMYAZWQKBCAQD-IBGZPJMESA-N 488.548 2.908 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccc(F)cc4)o3)cc2)C[C@H](C)O1 2494159 AGMQPGLLSFSOOD-KBPBESRZSA-N 460.487 2.926 0 40 JFAB C[C@H](OC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)C(=O)Nc1ccc(Cl)cn1 2639829 YSIZATSPAKMIDB-ZDUSSCGKSA-N 463.899 2.991 0 40 JFAB CC(=O)c1ccc(S(=O)(=O)N(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)C[C@H]2CCCO2)cc1 8586233 XYQBNPFBQQZANW-HXUWFJFHSA-N 498.557 2.872 0 40 JFAB CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1 8602252 SGDVVVVBUIMQNN-RTWAWAEBSA-N 489.613 2.977 0 40 JFAB CC(C)CCN1C(=O)c2ccc(C(=O)O[C@H](C)C(=O)Nc3ccc(C(N)=O)cc3)cc2C1=O 8749543 CBWUAHLNFUKELV-CQSZACIVSA-N 451.479 2.612 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)NC[C@H](c2cccnc2)S(=O)(=O)c2cccs2)cc1 9005086 WXEPAMKYUYSHPL-GOSISDBHSA-N 465.578 2.595 0 40 JFAB COC(=O)c1ccc([C@@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2CCO)cc1 9292325 BNYSYNYVZBEZRE-QGZVFWFLSA-N 458.264 2.880 0 40 JFAB CCSc1nnc(NC(=O)CSc2nnc(Cn3c(=O)sc4ccccc43)n2C)s1 9413203 YTNZWYRWPLGLIV-UHFFFAOYSA-N 479.638 2.934 0 40 JFAB O=C(O)CC[C@@H]1N[C@@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]12 9451483 CWARPMJJSVMONJ-QYUDBREXSA-N 488.327 2.779 0 40 JFAB O=C(Cc1ccc(N2CCCC2=O)cc1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 9512311 YAMMTJCCVKVPOP-UHFFFAOYSA-N 491.979 2.904 0 40 JFAB C[C@H]1C[C@H](Sc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)n2C2CCCC2)C(=O)O1 9797355 KAXOQMUKTYQVTM-KXBFYZLASA-N 492.623 2.877 0 40 JFAB CC[C@@H](C)N(C(=O)COC(=O)c1ccc(C)c(NC(=O)c2ccco2)c1)[C@@H]1CCS(=O)(=O)C1 9883305 JLHQELDLUMFURN-SJLPKXTDSA-N 476.551 2.811 0 40 JFAB O=C(N[C@H](Cc1ccccc1)C(=O)OCC(=O)N1CCN(c2ccccc2)CC1)c1ccccc1 9980252 XOBIECIMOZSBDY-RUZDIDTESA-N 471.557 2.920 0 40 JFAB CN(C)S(=O)(=O)N1CCC(C(=O)NCCSCc2ccc(Cl)cc2Cl)CC1 10433911 MYLOYDFFDXTXBE-UHFFFAOYSA-N 454.445 2.861 0 40 JFAB COc1ccc(CNC(=O)[C@@H](C)OC(=O)c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)cc1 11410543 BEVNFUQCJLQVKY-MRXNPFEDSA-N 478.542 2.871 0 40 JFAB O=C(CCSCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)N1CCN(c2ncccn2)CC1 12794675 CVSSOCHLMMIQGZ-UHFFFAOYSA-N 470.624 2.626 0 40 JFAB Cc1ccc(CNC(=O)CCn2c(=O)oc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1F 12804587 ACOJMUDGFMWXLT-UHFFFAOYSA-N 461.515 2.533 0 40 JFAB CC(=O)c1cccc(S(=O)(=O)N(Cc2cc3cc(C)c(C)cc3[nH]c2=O)C[C@H]2COCCO2)c1 13499219 YAAOXZNVMNWXML-QFIPXVFZSA-N 484.574 2.954 0 40 JFAB COc1ccc([C@H](c2nnnn2C[C@@H]2CCCO2)N2CCN(c3ccccc3F)CC2)cc1OC 13504494 SKCOQHMNBZVEPM-YADARESESA-N 482.560 2.920 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)NCCc3c[nH]c4ccccc34)CC2)cc1 13593366 YKDRPOOUHAVXKQ-UHFFFAOYSA-N 468.579 2.886 0 40 JFAB CC1(C)S[C@@H]2c3ccccc3C(=O)N2[C@@H]1C(=O)NCCC(=O)Nc1ccc2c(c1)OCCO2 13683818 PRYNDOBWAAJBIE-NFBKMPQASA-N 467.547 2.951 0 40 JFAB CC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)Nc2cc(S(C)(=O)=O)ccc2C)cc1 15816941 ZJHZLHMFHOSEMX-UHFFFAOYSA-N 466.581 2.641 0 40 JFAB O=C1[C@@H]2[C@H](Cc3ccccc3)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1c1ccc2c(c1)OCO2 15958209 CSXVWZJYBOIYDK-HGXGVQFASA-N 467.481 2.583 0 40 JFAB biogenic Cc1ccc2c(c1)[C@@]1(N[C@@H](Cc3ccc(O)cc3)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2 15959434 HUFTWKFMYFEESC-JLMYGFKKSA-N 481.552 2.906 0 40 JFAB biogenic CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccnc3)c(=O)n2[C@@H]1c1ccc(Br)cc1 16682460 UPVKGDNHSBGARJ-GTENMVSRSA-N 484.375 2.956 0 40 JFAB O=C(COC(=O)c1ccccc1SCC(=O)N1CCCC1)NCc1ccc2c(c1)OCO2 16699299 DMXOUUWFOAQCLQ-UHFFFAOYSA-N 456.520 2.603 0 40 JFAB CCCCn1c(=O)c(CCC(=O)O[C@H](C)C(=O)Nc2sccc2C(N)=O)nc2ccccc21 16774767 ZUXWLFWHVPDNBC-CQSZACIVSA-N 470.551 2.860 0 40 JFAB Cc1cc(C(=O)CSc2nnc(CN(c3ccc(F)cc3)S(C)(=O)=O)n2C)c(C)n1C 20416270 DNKGKEITQQEOCV-UHFFFAOYSA-N 465.576 2.851 0 40 JFAB O=C(CN1CCN(CN2C(=O)NC3(CCCC3)C2=O)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1 22038272 QFRRSLYYGGYVNO-UHFFFAOYSA-N 487.910 2.737 0 40 JFAB NS(=O)(=O)c1ccc(NC(=O)Cn2nc(C(F)(F)F)c(Br)c2C2CC2)cc1 27937031 RSEKUFHPGWGPQZ-UHFFFAOYSA-N 467.267 2.828 0 40 JFAB COC(=O)c1ccc(COc2ccc([C@H]3NC(=S)NC(C)=C3C(=O)N3CCOCC3)cc2)cc1 32665997 UHNHZDFWKCMQSX-JOCHJYFZSA-N 481.574 2.704 0 40 JFAB COc1cc(OC)c(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)OCCO3)cc1Cl 32994312 PIADMPBDFNKCCR-INIZCTEOSA-N 482.942 2.920 0 40 JFAB Cc1ccc(-c2nn3c(=O)cc(CN4CCN(C(=O)COc5ccccc5)CC4)nc3s2)cc1 35535442 SFPBXSNKHBQWKJ-UHFFFAOYSA-N 475.574 2.850 0 40 JFAB COc1ccc(NC(=O)Cn2nc3cc(C)nc(N4CCc5ccccc5C4)n3c2=O)cc1F 57506047 ICWNQJRREJUYPL-UHFFFAOYSA-N 462.485 2.549 0 40 JFAB COc1cc(NC(=O)Cn2c(N3CCc4ccccc4C3)nc(C)cc2=O)cc(OC)c1OC 57506632 UOAQRIHMLBMXBX-UHFFFAOYSA-N 464.522 2.779 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc(Cn4nc(C)cc4C)c3)CC2)cc1 58024892 USZQOXNDVYIUGC-UHFFFAOYSA-N 468.579 2.704 0 40 JFAB Cc1cc(C)n(CCCNS(=O)(=O)c2ccc(-n3ncc(Cl)c(Cl)c3=O)cc2)n1 71796245 ISDOTZCVYXOXOK-UHFFFAOYSA-N 456.355 2.721 0 40 JFAB CN(C)[C@@H](CNS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1)c1cn(C)c2ccccc12 77201002 CTGJBSPVGZZFTR-QHCPKHFHSA-N 490.651 2.690 0 40 JFAB CN1CCN(S(=O)(=O)c2cccc(C(=O)N[C@H](c3ccc(Cl)cc3)c3nccn3C)c2)CC1 84321968 JOXBHNGDLASSOE-OAQYLSRUSA-N 488.013 2.529 0 40 JFAB CCc1cc(=O)[nH]c(-c2cccc(NC(=O)C(=O)N(C)Cc3ccc(OC)cc3OC)c2)n1 95365162 GHOBOMXNJIPBQH-UHFFFAOYSA-N 450.495 2.614 0 40 JFAB COc1ccc([C@H]2Cn3nnc(C(=O)N4CCN(C(=O)Cc5ccc(Cl)cc5)CC4)c3CO2)cc1 97943556 DASYBGOFRKZVEN-JOCHJYFZSA-N 495.967 2.739 0 40 JFAB Cn1/c(=N/C(=O)COCC(=O)/N=c2/sc3cccc(F)c3n2C)sc2cccc(F)c21 100909542 XVTUYYBPIOJWKT-KDMDJZHMSA-N 462.503 2.643 0 40 JFAB C[C@H](Sc1ccc(S(=O)(=O)N2CCOCC2)cn1)C(=O)N[C@H](C)[C@@H]1C[C@H]2CC[C@H]1C2 108943791 SXIJBUIKCYKRDW-QSUVVDIXSA-N 453.630 2.524 0 40 JFAB CCc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C)C(=O)NC)S(C)(=O)=O 222551977 YKYMCXPJGAKEJE-INIZCTEOSA-N 466.003 2.832 0 40 JFAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O 222651670 DWVVABCQZMSRBB-QGZVFWFLSA-N 489.594 2.513 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 223028834 GSSPUSQKUIPPHF-QFIPXVFZSA-N 459.612 2.931 0 40 JFAB CN1CCN(c2ccc(NS(=O)(=O)c3nnc(NC(=O)c4ccccc4Cl)s3)cc2)CC1 224791656 ZGZBXIPBOKMBRQ-UHFFFAOYSA-N 493.014 2.996 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C 224873556 PFWHDMKLEXYTLE-KRWDZBQOSA-N 496.580 2.521 0 40 JFAB CCOc1ccc(C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCN(C)CC3)c2)cc1OCC 225065653 AXNOLIYUEWZTSM-UHFFFAOYSA-N 461.584 2.981 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 225478706 UNLDPQGLDVPUSH-MRXNPFEDSA-N 496.427 2.687 0 40 JFAB COc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O 225525686 WXCJCCASBKTDJT-IBGZPJMESA-N 475.611 2.712 0 40 JFAB CN(CCNS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1)c1ccccc1 225659060 FEGIONCIZCNLGG-UHFFFAOYSA-N 451.961 2.859 0 40 JFAB CC(C)CSc1nnc(NC(=O)[C@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)s1 225871542 LUSHDKFKHLPKGO-LBPRGKRZSA-N 472.614 2.851 0 40 JFAB Cn1c(=O)n(C)c2cc(NC(=O)CN3C[C@@H](c4cc(F)cc(F)c4)[C@@]4(CCCCC(=O)N4)C3)ccc21 257214543 CMJVAMSZEFYCLR-RXFWQSSRSA-N 497.546 2.622 0 40 JFAB Cc1cc(Nc2cc(N3CCN(C)CC3)nc(C[C@H]3CCN(C(=O)OC(C)(C)C)C3)n2)[nH]n1 257339369 ZBJRUVOBYUBROU-QGZVFWFLSA-N 456.595 2.803 0 40 JFAB CCn1c(=O)oc2cc(S(=O)(=O)N3C[C@H](C(=O)NCc4ccccc4)Oc4ccccc43)ccc21 260734256 HDWVXXYCOUZWDB-HSZRJFAPSA-N 493.541 2.887 0 40 JFAB CCOc1ccc(N(CCCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC)S(C)(=O)=O)cc1 260858311 NIWIRZFVBCYSHY-GOSISDBHSA-N 493.601 2.934 0 40 JFAB CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 261003388 SBEQCZVMPVFKCB-OALUTQOASA-N 477.602 2.966 0 40 JFAB Cc1nnc(N2C(=O)c3ccc(C(=O)OCC(=O)N[C@H](C)c4ccccc4)cc3C2=O)s1 408685567 LNOWNJYRKGGMBH-GFCCVEGCSA-N 450.476 2.681 0 40 JFAB CC(C)(C)OC(=O)N1CC[C@H](NC(=O)c2ccc3c(=O)n(-c4ccccc4)c(O)nc3c2)C1 1616985246 OWFKHXFBKXKHJR-INIZCTEOSA-N 450.495 2.831 0 40 JFAB 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]21)C(=O)Nc1cccc2ccccc12 2134592 CBXWEHZCCRTGAR-ZHZMHCDNSA-N 470.522 2.680 0 40 JFAB biogenic O=C(OCCN1C(=O)c2ccccc2C1=O)[C@H]1CS[C@]2(c3ccc(F)cc3)CCC(=O)N12 3367269 NBRGLYBTTFVVKR-JPYJTQIMSA-N 454.479 2.556 0 40 JFAB CCOC(=O)c1ccc(NC(=O)NC2C[C@@H]3CC[C@H](C2)N3Cc2nnnn2C(C)(C)C)cc1 4399770 FOODIZRFHBFNPF-YQQQUEKLSA-N 455.563 2.922 0 40 JFAB C[C@H]1CCCC[C@@H]1NC(=O)NC(=O)COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12 8668572 IIKOOAURBACPRR-JXFKEZNVSA-N 462.506 2.947 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCCCCCC3)C2=O)cc1 8708753 VYHIBHKLYJHRAZ-UHFFFAOYSA-N 464.588 2.691 0 40 JFAB Cc1ccc([C@@H](C)NC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)o1 9114385 YQSPWOMAQCFXMH-MRXNPFEDSA-N 467.975 2.732 0 40 JFAB CC[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)c2ccc3c(c2)CCN3S(=O)(=O)CC)C1=O 9501493 UZLYAUAMQXNHEQ-QHCPKHFHSA-N 473.526 2.578 0 40 JFAB CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)Nc2ccc(C(=O)OC)cc2)c2ccccc21 9519590 MUYSHSPSHJFJGP-UHFFFAOYSA-N 485.562 2.709 0 40 JFAB COc1ccccc1OCCCN1C(=O)[C@@]2(SC(NC(C)=O)=NN2C(C)=O)c2cc(C)ccc21 9925761 KDRWUIBJVXLFMA-DEOSSOPVSA-N 482.562 2.975 0 40 JFAB COc1ccccc1-n1ncc2c(O)nc(SCC(=O)N3CCN(c4ccccc4)CC3)nc21 10070682 JTQDAATZSVODOE-UHFFFAOYSA-N 476.562 2.971 0 40 JFAB CCCn1c(SCC(=O)Nc2ccsc2C(=O)OC)nc2cc(S(N)(=O)=O)ccc21 10380069 NUUDHTABKFNXHU-UHFFFAOYSA-N 468.582 2.673 0 40 JFAB COc1ccc([C@@H](NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)c2nccn2C)cc1 12547221 CFIOBAASAVOARK-HSZRJFAPSA-N 462.531 2.996 0 40 JFAB COc1ccc(NC(=O)[C@@H](C)Oc2cccc(Cl)c2)cc1S(=O)(=O)N1CCOCC1 12685888 HUQPKIUSAKXMDT-CQSZACIVSA-N 454.932 2.776 0 40 JFAB COc1ccc(Br)cc1S(=O)(=O)NCc1ccccc1CN1CCOCC1 12777517 LHHATLVJNVOJFP-UHFFFAOYSA-N 455.374 2.768 0 40 JFAB CCCCc1cc(=O)oc2c(C)c(OCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC)ccc12 12867731 UDIOIXLFILHMIM-FPTDNZKUSA-N 460.527 2.555 0 40 JFAB biogenic Cc1nn(-c2ccccc2)c(C)c1NC(=O)CN1CCN(S(=O)(=O)Cc2ccccc2)CC1 13031762 ATBQDEJFUMAZMV-UHFFFAOYSA-N 467.595 2.575 0 40 JFAB CNC(=O)[C@@H]1CN(C(=O)/C=C/c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c2ccccc2O1 13113528 GMGULUOSOAEDNZ-UXZSZYKQSA-N 483.590 2.805 0 40 JFAB CN(c1ccc(C(=O)CN2C(=O)N[C@@](C)(c3cccc4ccccc34)C2=O)cc1)S(C)(=O)=O 14197369 BCKMORHNDZYRDD-DEOSSOPVSA-N 465.531 2.886 0 40 JFAB COc1cc(CCNC(=O)CN2C(=O)N[C@](C)(c3ccc(F)cc3)C2=O)ccc1OC(F)F 14255364 PUDYMOYWILFHOD-JOCHJYFZSA-N 465.428 2.562 0 40 JFAB CC(C)N1C[C@H](OCc2ccc(F)cc2)CN(C(=O)c2ccccc2N2CCC(=O)NC2=O)CC1=O 14535913 SQPVLQUZRNTUOS-HXUWFJFHSA-N 496.539 2.550 0 40 JFAB O=C(Nc1ccc(OC(F)(F)F)cc1)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc12 14906278 GATLWPIEOHFVGD-UHFFFAOYSA-N 497.451 2.700 0 40 JFAB CC(=O)N[C@H](C(=O)N1CCN(S(=O)(=O)c2c(C)cc(C(C)(C)C)cc2C)CC1)C(C)C 15742038 QGBRHDQYPQJTQM-FQEVSTJZSA-N 451.633 2.595 0 40 JFAB Cc1ccc2sc(N(Cc3ccccc3)C(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)nc2c1C 16000238 XSMCOPGRGHEHRX-UHFFFAOYSA-N 488.573 2.894 0 40 JFAB COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)Nc3ccccc3F)c2=O)cc1OC 16959887 HUNQRTRCXXMUBT-UHFFFAOYSA-N 478.480 2.596 0 40 JFAB O=C(NC[C@H]1CCCO1)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1 19867609 SSBOJBBKIIHHTE-OAQYLSRUSA-N 485.606 2.776 0 40 JFAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3cc(C)nn3-c3ccc(C)cc3)C2=O)cc1OC 23104446 OJOOBZGHAVNLJT-VWLOTQADSA-N 477.521 2.912 0 40 JFAB CC(C)NC(=O)CSc1nnc2n(Cc3ccccc3)c(=O)c3ccc(C(=O)NC(C)C)cc3n12 23126249 CQPRVMJOIOJQTG-UHFFFAOYSA-N 492.605 2.847 0 40 JFAB Cc1cccc(C(=O)N[C@H](C(=O)N2CCN(Cc3nc(N)c4ccccc4n3)CC2)C(C)C)c1 24497975 FPZPLCAEZGFWHJ-QHCPKHFHSA-N 460.582 2.619 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1CCCc2cccc(F)c21 24984671 RIAPGZUGFJBKCP-UHFFFAOYSA-N 477.558 2.637 0 40 JFAB CCOC(=O)c1ccc(NC(=O)[C@H]2C[C@@H]([C@@H](C)O)N[C@]23C(=O)Nc2c3ccc(C)c2C)cc1 35877570 JKOSDNYQCOIACX-SDMYACPNSA-N 451.523 2.625 0 40 JFAB CCN(C(=O)[C@@H](C)OC(=O)c1[nH]c2ccccc2c1Br)[C@@H]1CCS(=O)(=O)C1 40106446 SWYOJZNTCPSQPO-VXGBXAGGSA-N 457.346 2.511 0 40 JFAB O=C(Cn1nc(-c2ccc(Cl)cc2)ccc1=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 40268195 DBJNXNRAEBGIEQ-IBGZPJMESA-N 457.939 2.784 0 40 JFAB COc1ccc(Cl)cc1NC(=O)Cn1nc2c(N3CCN(c4ccccc4)CC3)nccn2c1=O 49400085 PPQHBOFYJYMLKY-UHFFFAOYSA-N 493.955 2.518 0 40 JFAB COc1ccc(NC(=O)Cn2nc(S(=O)(=O)c3cccc(F)c3)ccc2=O)cc1Cl 49421690 WCVUIQKMTAFHIQ-UHFFFAOYSA-N 451.863 2.516 0 40 JFAB C[C@@H](CNC(=O)CN1CCN(CC(=O)N2CCCCCC2)CC1)c1nc2ccccc2s1 57993113 XTFRPAWKHUSZNY-IBGZPJMESA-N 457.644 2.536 0 40 JFAB CCc1ccccc1NC(=O)CN1CCN(C(=O)c2ccccc2OCc2noc(C)n2)CC1 89289577 FPNRTYBFFXVCIR-UHFFFAOYSA-N 463.538 2.916 0 40 JFAB O=C1[C@H]2N=NN(Cc3nc(-c4ccc5c(c4)OCO5)no3)[C@H]2C(=O)N1c1ccc(Br)cc1 101076276 BQLFTQCAGZLWGK-DLBZAZTESA-N 497.265 2.721 0 40 JFAB O=C(CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 103048858 PHBNQSWZFSBNQZ-BGYRXZFFSA-N 461.584 2.755 0 40 JFAB COc1ccc(OC)c(N([C@@H](C)C(=O)NCCOc2cc(C)ccc2C)S(C)(=O)=O)c1 224033719 PMCAVBSPFLDGBS-KRWDZBQOSA-N 450.557 2.670 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 224760012 QCZLUPKZOBLLQS-SFHVURJKSA-N 463.575 2.844 0 40 JFAB COc1ccc(OC)c(N(CC(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)c1 224814512 CCAKWFQZQIVZED-UHFFFAOYSA-N 475.611 2.772 0 40 JFAB CS(=O)(=O)N(CC(=O)NCc1ccccc1CN1CCCCC1)c1ccc2c(c1)OCCO2 224823583 DGMMHRAMZRYMJJ-UHFFFAOYSA-N 473.595 2.526 0 40 JFAB CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3cc(OC)ccc3OC)C2)cc1 408654993 HDPPUMRWHCJSKE-QGZVFWFLSA-N 484.505 2.805 0 40 JFAB CCc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(Br)cc3)C2)cc1 408664773 ZYFARAAZLYQTEY-INIZCTEOSA-N 488.338 2.687 0 40 JFAB COc1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1 408666740 ROTGHVXAXLRJDO-NZKJHGSESA-N 476.529 2.819 0 40 JFAB CCOC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2C)CC1 408674761 CGIJWKFCVSEDOT-UHFFFAOYSA-N 460.552 2.976 0 40 JFAB CCOC(=O)COc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1OCC 409107847 RJAYKPZNHFGKNW-XDHOZWIPSA-N 481.505 2.867 0 40 JFAB O=C(CN1C(=O)S/C(=C/c2ccc3c(c2)OCO3)C1=O)Nc1ccccc1N1CCOCC1 409208069 APKLZADFCYPUOK-UDWIEESQSA-N 467.503 2.927 0 40 JFAB CC(=O)N1CCCCCCCN(C2CCOCC2)Cc2cc(C(=O)NCCC(N)=O)ccc21 643577929 JZGSLMHRAODKRN-UHFFFAOYSA-N 458.603 2.590 0 40 JFAB O=C(NC1CCN(S(=O)(=O)C2CCOCC2)CC1)c1cccc(Nc2nccs2)c1 1629505018 HEWYTMLILARQQC-UHFFFAOYSA-N 450.586 2.590 0 40 JFAB CS(=O)(=O)N(CC(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccc(Br)cc1 916626 DBEAIDRIFBXTPG-UHFFFAOYSA-N 470.364 2.703 0 40 JFAB Cc1ccc2c(c1C)NC(=O)[C@]21N[C@@H](CCC(=O)O)[C@H]2C(=O)N(C3CCCCCC3)C(=O)[C@H]21 2726702 BTLIAYOFFDPVGR-UJAPCULTSA-N 453.539 2.611 0 40 JFAB biogenic CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CCN(C)C4)cc2)CC1 3006950 UGRRWFRETRXUPS-UHFFFAOYSA-N 476.624 2.508 0 40 JFAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)Nc2ncc(C)s2)C(C)C)c1 3364315 ZTSCKCXJWPJLLI-KRWDZBQOSA-N 452.602 2.875 0 40 JFAB CC(C)CCNC(=O)[C@H](c1ccco1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1 6134609 RQRSWUKBBVYIFY-SFHVURJKSA-N 455.540 2.968 0 40 JFAB Nc1c(C(=O)CSc2nnc(Nc3cccc(Cl)c3)s2)c(=O)[nH]c(=O)n1C1CC1 8900105 ZSFMTSHVVPRNHJ-UHFFFAOYSA-N 450.933 2.677 0 40 JFAB COc1cccc(-c2nnc(SCC(=O)NC(=O)c3cccn3C)n2Cc2ccco2)c1 8900350 VWCNPMHIAGVRAC-UHFFFAOYSA-N 451.508 2.982 0 40 JFAB COc1ccccc1C(=O)N/C(=C\c1ccc2c(c1)OCO2)C(=O)N[C@H](CCSC)C(=O)O 9057043 KGRUHCGTGQQPCM-FEEIMYBTSA-N 472.519 2.517 0 40 JFAB C[C@@]1(c2ccccc2)NC(=O)N(CC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)C1=O 9126369 UWVILCGCWDEIBJ-QHCPKHFHSA-N 455.536 2.511 0 40 JFAB Cc1ccc(OCCNC(=O)c2ccccc2NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1 9218126 OCJHSXIYRBYPBH-UHFFFAOYSA-N 466.519 2.774 0 40 JFAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc(OC)c1O 9233701 QWMUGOCMRPERSB-REZTVBANSA-N 458.448 2.813 0 40 JFAB CSCC[C@H](NC(=O)CCCc1ccccc1)C(=O)N1CCC2(CC1)NCCc1[nH]cnc12 9410800 KELIBUNTDYEODG-NRFANRHFSA-N 469.655 2.634 0 40 JFAB CCOc1cc(C(=O)Nc2cccc(-c3nnn[nH]3)c2)ccc1OCC(=O)N1CCCCC1 9451254 ABCHNIJOJOBGMT-UHFFFAOYSA-N 450.499 2.909 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)c1 9515032 DRWCNBIRHRMOJU-UHFFFAOYSA-N 461.540 2.559 0 40 JFAB CCc1nn2c(=O)cc(CN3C(=O)NC(Cc4ccccc4)(Cc4ccccc4)C3=O)nc2s1 9545050 LTIIAZYNXNTNPB-UHFFFAOYSA-N 473.558 2.989 0 40 JFAB O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1nn(-c2ccccc2)c(=O)c2ccccc12 9582700 NFGROUIJYBIFCH-UHFFFAOYSA-N 490.541 2.659 0 40 JFAB CCN(C(=O)CSc1nnc(-c2ccncc2)n1-c1ccccc1C)[C@@H]1CCS(=O)(=O)C1 9716732 KBTJEMZLGJFMPB-GOSISDBHSA-N 471.608 2.765 0 40 JFAB COc1cc(C(=O)NCc2c(C)nn(Cc3ccccc3)c2C)ccc1OCC(=O)N1CCOCC1 9799182 HSFABSKHCRAERJ-UHFFFAOYSA-N 492.576 2.724 0 40 JFAB O=C(CCNS(=O)(=O)c1ccccc1C(F)(F)F)NCc1ccc(N2CCCC2=O)cc1 10454132 FTZPPIMZXMMTGK-UHFFFAOYSA-N 469.485 2.817 0 40 JFAB CCN(C(=O)[C@@H](C)Sc1nc2sc(C)c(C)c2c(=O)n1CC)[C@H]1CCS(=O)(=O)C1 11133470 MEMKJDQGGFQBHR-KGLIPLIRSA-N 457.643 2.611 0 40 JFAB COc1ccc(-c2nnn(CC(=O)N(CC(=O)NCCC(C)C)c3ccccc3C)n2)cc1OC 12479174 LUQBCZHJYKUYTE-UHFFFAOYSA-N 480.569 2.861 0 40 JFAB O=S(=O)(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1O)c1ccc2c(c1)OCCCO2 12586793 SEKSVHWQCXECAR-UHFFFAOYSA-N 468.553 2.529 0 40 JFAB CCOC(=O)c1sc(NC(=O)COC(=O)[C@@H](CC(C)C)NC(=O)c2ccccc2)nc1C 12630421 ZXIQXVNCAACNOM-MRXNPFEDSA-N 461.540 2.955 0 40 JFAB C[C@H](Nc1ccccc1C(=O)NCc1ccco1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 12781031 QEYGSWUZGWQBDA-IBGZPJMESA-N 496.589 2.543 0 40 JFAB CCOC(=O)c1[nH]c(C)c(C(=O)N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)c1C 12913909 RNUNLUPYIZQSCH-UHFFFAOYSA-N 487.500 2.974 0 40 JFAB CCCN(C(=O)[C@@H](C)SCc1nc2sc(C)c(C)c2c(=O)[nH]1)[C@@H]1CCS(=O)(=O)C1 12979237 DCHHICCMNQLPJB-ZIAGYGMSSA-N 457.643 2.649 0 40 JFAB CC[C@@H](C)N(C(=O)COC(=O)/C=C/c1ccc(Br)cc1)[C@H]1CCS(=O)(=O)C1 13104725 FEVPCVQMMJEOIZ-GIYGXLGSSA-N 458.374 2.820 0 40 JFAB O=C(CSc1nnc2ccccn12)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl 13121511 OVEJVOXWIVLGDX-UHFFFAOYSA-N 451.961 2.898 0 40 JFAB O=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)N1CCN(c2ncccn2)CC1 13127279 IICAGGFKHIKBKC-UHFFFAOYSA-N 472.578 2.619 0 40 JFAB O=C(NC[C@@H](c1cccnc1)N1CCc2ccccc2C1)C(=O)Nc1ccc2c(c1)OCCO2 15882602 DNFOZFUXBWCPIF-QFIPXVFZSA-N 458.518 2.707 0 40 JFAB C[C@H](C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1)N(C)CC(=O)Nc1ccccc1C(F)(F)F 16634655 GTFILPDHAYWWJY-CQSZACIVSA-N 486.516 2.853 0 40 JFAB CCN(CC(=O)N1CCN(c2ccccc2)CC1)S(=O)(=O)c1ccc(OC)c(Cl)c1 19930268 UFSOQBBMLXDMGW-UHFFFAOYSA-N 451.976 2.708 0 40 JFAB O=C(O)[C@@H](c1c[nH]c2cc(OCc3ccccc3)ccc12)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 20677633 AJHSMUSJBIUUSD-YADARESESA-N 483.590 2.677 0 40 JFAB CCOC(=O)c1c(C)oc2ncn(CC(=O)N3CCC[C@@H]3c3cc(OC)ccc3OC)c(=O)c12 27990810 VGWWEVGKXZNDEP-QGZVFWFLSA-N 469.494 2.856 0 40 JFAB Nc1nc(CN2CCN(C(=O)CSc3nncn3-c3cccc(Cl)c3)CC2)nc2ccccc12 29861868 HQEWAYFXHXKJRO-UHFFFAOYSA-N 495.012 2.883 0 40 JFAB COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc1F 30869551 IYNNKWXYTRYYAA-UHFFFAOYSA-N 452.489 2.534 0 40 JFAB CCN(CC(=O)Nc1c(F)cccc1F)C(=O)[C@H]1CC(=O)N(CCc2ccc(OC)c(OC)c2)C1 31348037 XRWKLPOQKFNNBK-KRWDZBQOSA-N 489.519 2.860 0 40 JFAB COC(=O)c1ccc(NC(=O)Cn2nc3c4cc(-c5ccc(Cl)cc5)nn4ccn3c2=O)cc1 38487387 RSBXGFFFAIALIK-UHFFFAOYSA-N 476.880 2.889 0 40 JFAB COc1ccccc1N1CCN([C@H](CNS(=O)(=O)c2cccs2)c2cccnc2)CC1 56896395 WWGQVTLXWGTPSN-HXUWFJFHSA-N 458.609 2.994 0 40 JFAB Cc1cc(C(F)(F)F)n2nc([C@@H]3CCN(C(=O)[C@H](CO)NC(=O)OCc4ccccc4)C3)cc2n1 72341312 CFOJGDXWFCCMFZ-AEFFLSMTSA-N 491.470 2.660 0 40 JFAB CC(=O)N1c2ccc(S(=O)(=O)NC[C@H](c3ccccc3Cl)N3CCOCC3)cc2C[C@H]1C 106265854 VKUKISKCGBGYJS-WAIKUNEKSA-N 478.014 2.989 0 40 JFAB CCOC(=O)Cc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(OC)ccc3OC)C2)cc1 222568874 YFSBANZGFYTTKU-GOSISDBHSA-N 490.578 2.849 0 40 JFAB CCC(=O)N1CCc2cc(S(=O)(=O)Nc3ccccc3C(=O)NC[C@@H]3CCCO3)ccc21 222768044 OGALCKKREMVPSX-KRWDZBQOSA-N 457.552 2.695 0 40 JFAB COc1cc(CN(C)C(=O)CCc2ccc(S(=O)(=O)N(C)C)cc2)cc(OC)c1OC 222880061 WGGLZHBHCYJJGS-UHFFFAOYSA-N 450.557 2.554 0 40 JFAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 222976704 YLFQMSDMOLICTO-FQEVSTJZSA-N 474.627 2.633 0 40 JFAB CS(=O)(=O)Nc1ccc(S(=O)(=O)NCCNc2ccnc3cc(Cl)ccc23)cc1 223021786 ISAAIKGMKBSHTI-UHFFFAOYSA-N 454.961 2.650 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 223187252 XRNUKJDSMHEZLB-LJQANCHMSA-N 491.997 2.818 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 223455338 IEZPBLMWFYZFDA-OAQYLSRUSA-N 493.601 2.934 0 40 JFAB O=S(=O)(c1ccc(Oc2ccccc2)cc1)N1CCN(c2cnnc(N3CCOCC3)c2)CC1 224333458 FCFVTEMQUSBMCY-UHFFFAOYSA-N 481.578 2.616 0 40 JFAB Cc1ccc(C)c(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC(C)C)S(=O)(=O)N(C)C)c1 225468982 LKVQNRAASWEODD-NRFANRHFSA-N 488.654 2.858 0 40 JFAB COc1ccc(-c2nnc(NC(=O)c3ccc(CS(=O)(=O)N4CCN(C)CC4)cc3)s2)cc1 225809289 CFFGXVSFRFYDJW-UHFFFAOYSA-N 487.607 2.543 0 40 JFAB CNS(=O)(=O)c1ccc(C)c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c1 226078048 IXGGDAXZDGIBFJ-OAHLLOKOSA-N 486.015 2.596 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)CC2)cc1 408598067 ZGXFHSDVCLXRFM-VMPITWQZSA-N 483.634 2.954 0 40 JFAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 408672732 ZRULNNGWDTXJAD-RNHZEXENSA-N 470.522 2.545 0 40 JFAB Cc1ccc(NC(=O)CN2C(=O)N/C(=C\c3ccc(O)c(I)c3)C2=O)cc1 408965600 WGLAUKTWHPKMKQ-DHDCSXOGSA-N 477.258 2.837 0 40 JFAB CC(=O)N1CCN(Cc2ccc(OCc3nccn3C)cc2)C[C@](O)(COc2ccc(F)cc2)C1 585274141 SHCASMIRNQWZNI-AREMUKBSSA-N 482.556 2.612 0 40 JFAB CN(CCO)C(=O)c1ccc2c(c1)Cc1cccc(c1)CN(C1CCOCC1)CCOCCO2 643579949 HIWIUJDRJSNGQF-UHFFFAOYSA-N 468.594 2.732 0 40 JFAB COCCN1C[C@H](O)C(C)(C)COCCC[C@H]2CN(Cc3nccs3)CC[C@H]2CC1=O 1534609689 DKHPKSSRMRJLPM-UFYCRDLUSA-N 453.649 2.644 0 40 JFAB CC(=O)NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(C)c(Br)c2)cc1 675533 BCIURPMLKVHCEY-UHFFFAOYSA-N 470.370 2.709 0 40 JFAB COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C(C)=O)cc3)cc2)nc(OC)n1 2478470 STLJCPPBYXVSOO-UHFFFAOYSA-N 456.480 2.750 0 40 JFAB CCOC(=O)[C@](NC(=O)NCCc1ccc(OC)c(OC)c1)(OCC(F)(F)F)C(F)(F)F 4208160 QQPMGCNVOFSYAF-KRWDZBQOSA-N 476.370 2.946 0 40 JFAB COC(=O)[C@@H](CCCCNC(=O)COc1cccc(C)c1)NC(=O)COc1cccc(C)c1 8397939 HQHPZZMDDJNTDM-JOCHJYFZSA-N 456.539 2.706 0 40 JFAB CCOC(=O)c1cc(C(C)C)sc1NC(=O)COC(=O)CCNS(=O)(=O)c1ccccc1 8883593 NXKWWSQZSQBCEH-UHFFFAOYSA-N 482.580 2.899 0 40 JFAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1ccc(S(=O)(=O)N2CCCC2)cn1 9111759 WQRFRGYPEVLMIR-HNNXBMFYSA-N 460.581 2.722 0 40 JFAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)Cc3n[nH]c(=O)c4ccccc34)ccc2OC)cc1 9130164 IUBHIRJUDQVQJK-UHFFFAOYSA-N 494.529 2.922 0 40 JFAB Cc1ccc(Cn2nccc2NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)cc1 9512920 NLVRGQYTHOFTPK-UHFFFAOYSA-N 454.552 2.821 0 40 JFAB C[C@@H](NC(=O)c1ccc(NC(=O)CSc2nncn2C)cc1)c1ccc(-n2cncn2)cc1 11407297 PUVNCBVMBRGNGM-OAHLLOKOSA-N 462.539 2.618 0 40 JFAB COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1ccc(N2CCC(C)CC2)cc1 11906397 SMQQIJDEXSPKEH-UHFFFAOYSA-N 493.607 2.799 0 40 JFAB Cc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NCC1(N2CCC(C)CC2)CCCCC1 11998512 BTKHJVNZZSVKOW-UHFFFAOYSA-N 497.683 2.775 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cc(=O)c(OCc2ccccc2)c[nH]1 12068629 BSBFQXLQADBMBS-UHFFFAOYSA-N 477.502 2.797 0 40 JFAB COc1ccc(CNC(=O)COc2ccc3c(c2)OC2(CCN(C(C)=O)CC2)CC3=O)cc1OC 12296947 CGMVPLCJDMNZGK-UHFFFAOYSA-N 482.533 2.745 0 40 JFAB biogenic CCOC(=O)c1ccc(-n2c(-c3ccc(OC)cc3)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1 12411114 GSDGYPUGWKXIIH-UHFFFAOYSA-N 473.489 2.528 0 40 JFAB O=C(/C=C/c1ccc2c(c1)OCO2)N1CCN(S(=O)(=O)c2ccccc2Br)CC1 12820808 UVYFIENWSXPUAA-SOFGYWHQSA-N 479.352 2.724 0 40 JFAB Cn1ncc2c(N3CCN(CC(=O)Nc4nc(-c5ccc(F)c(F)c5)cs4)CC3)ncnc21 12855503 DSQWSVWJLXKBIY-UHFFFAOYSA-N 470.509 2.526 0 40 JFAB O=C(O[C@@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 12972631 RDVUSUCJTVKCJS-BXKMTCNYSA-N 493.541 2.801 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCCN1C(=O)NC2(CCCC2)C1=O 14128601 RQEFHNBUZVWNQG-UHFFFAOYSA-N 476.599 2.753 0 40 JFAB Cc1ccc(NC(=O)Cn2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)c3ncccc32)c(C)c1 17025914 KFLNCEZHSBYKFJ-UHFFFAOYSA-N 458.474 2.591 0 40 JFAB CCN(CC)S(=O)(=O)c1cc(C(=O)NC[C@@H](c2ccc(C)o2)N2CCOCC2)ccc1C 17817406 QJBFAOXCSBPLKE-FQEVSTJZSA-N 463.600 2.730 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)c3cc(-c4ccccc4O)n[nH]3)cc2)C[C@@H](C)O1 18099532 NBKLJDOWJLNSOU-GASCZTMLSA-N 456.524 2.833 0 40 JFAB COc1cc2c(cc1OC)CN(C(=O)c1ccc(N3C(=O)[C@@H](C)CS3(=O)=O)cc1Cl)CC2 19797454 NPNRTLDBKXZPAH-ZDUSSCGKSA-N 478.954 2.868 0 40 JFAB O=C(C[C@H]1C(=O)N(CCN2CCOCC2)c2nc3ccccc3n21)Nc1ccc(F)c(F)c1 19817479 YLUNHDOKIKSFJY-FQEVSTJZSA-N 455.465 2.563 0 40 JFAB COc1ccc(C)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)NCc1ccc2c(c1)OCO2 20007255 STTFUSLLOSRTOB-HXUWFJFHSA-N 482.558 2.938 0 40 JFAB NC(=O)C1CCN(c2c(S(=O)(=O)c3ccccc3)cnc3cc4c(cc23)OCCO4)CC1 20380998 UQYRAUSTKWNTOQ-UHFFFAOYSA-N 453.520 2.541 0 40 JFAB COc1cc2ncn(CC(=O)N[C@H](C(=O)Nc3nc4ccccc4s3)C(C)C)c(=O)c2cc1OC 20724097 YXSTXZSAXFCSGK-NRFANRHFSA-N 495.561 2.803 0 40 JFAB CCOC(=O)C1=C(CN2CCC(C(=O)N3CCCCCC3)CC2)NC(=O)N[C@@H]1c1ccccc1 22064019 UKTSYJNOSRZDAH-HSZRJFAPSA-N 468.598 2.972 0 40 JFAB CC(=O)N(c1nn(CN2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)c(=S)s1)C1CC1 22535438 LYTYWCFWFHIWPJ-UHFFFAOYSA-N 481.669 2.770 0 40 JFAB CCOC(=O)N1CCN([C@@H](c2cc(OC)c(OC)c(OC)c2)c2sc3nc(C)nn3c2O)CC1 23158027 NRPCOUGTVBODMQ-KRWDZBQOSA-N 491.570 2.694 0 40 JFAB CC(=O)Nc1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccccc3Br)C2=O)cc1 23845025 HJFQYAOJZBIXBR-HXUWFJFHSA-N 459.300 2.813 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)N[C@H](C)c2ccccc2OC(F)F)cc1 25296165 MYEMYNNTIAJPKG-CYBMUJFWSA-N 455.483 2.744 0 40 JFAB CCOc1ccccc1NC(=O)CSc1nnc2nc(O)c(Cc3ccc(OC)cc3)nn12 27300185 OZNXUUXSABRMNO-UHFFFAOYSA-N 466.523 2.954 0 40 JFAB Cc1cc2occ(CC(=O)N3CCN(S(=O)(=O)c4sc(=O)[nH]c4C)CC3)c2cc1C(C)C 32900427 KOXSGANEMGWELY-UHFFFAOYSA-N 477.608 2.998 0 40 JFAB C[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1)c1ccc(-c2ccccc2)cc1 36394063 XSQJPMWAJWZWPG-GOSISDBHSA-N 463.559 2.965 0 40 JFAB CC[C@@H]1CCCCN1c1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1cc(OC)c(OC)c(OC)c1)CC(=O)N2 40390538 GOWFFJGARZCUAZ-CABCVRRESA-N 485.541 2.629 0 40 JFAB Cc1ccc(N2C[C@H](C(=O)N3CCN(c4ccc(-c5ccncc5)nn4)CC3)CC2=O)cc1C 56903455 CARYUPXMMJBDDF-OAQYLSRUSA-N 456.550 2.857 0 40 JFAB COC(=O)C1=C(CN2CCN(c3cc(C)ccc3C)CC2)NC(=O)N[C@H]1c1ccc(OC)cc1 57414835 KJTGRRPEMUHWTD-DEOSSOPVSA-N 464.566 2.915 0 40 JFAB NC(=O)[C@H]1CC(C(=O)N2CCC[C@H](c3nc(-c4cccc(F)c4)no3)C2)=NN1c1ccccc1 58166690 BUKAEZCZLOAJOZ-OXJNMPFZSA-N 462.485 2.702 0 40 JFAB CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)CC(=O)CC(=O)O 67665360 BJSPGGBEXKBSMC-ZNFPLGDCSA-N 479.530 2.610 0 40 JFAB in-vitro COc1cc2c3cnn(CN4CCN(c5ccccc5OC)CC4)c(=O)c3n(C)c2cc1OC 79495054 LETIJTIHCMYQQR-UHFFFAOYSA-N 463.538 2.694 0 40 JFAB CCOc1ccc(-c2noc(CN3N=N[C@@H]4C(=O)N(c5ccc(F)c(F)c5)C(=O)[C@@H]43)n2)cc1OC 101272628 NBGHOWHQUKVOQV-RBUKOAKNSA-N 484.419 2.916 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 102932535 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Cc1ccc(S(=O)(=O)Oc2ccc(C(=O)COC(=O)[C@H]3[C@H]4C(=O)O[C@@H]5C[C@H]3C[C@H]45)cc2)cc1 408671892 UJHWYUBLKLJOCO-FOQGZHGDSA-N 470.499 2.686 0 40 JFAB CC(C)(C)OC(=O)C[C@H]1C[C@H](CCNC(=O)c2c(-n3cnnn3)sc3c2CCC3)OC(C)(C)O1 583652695 VLEZSIBPMUAWAR-LSDHHAIUSA-N 491.614 2.974 0 40 JFAB CCN1CCN(Cc2ccccc2OCCN2CCN(C)CC2)CCOc2ccccc2CC1=O 643568825 HMQHTEHPMZYERC-UHFFFAOYSA-N 480.653 2.598 0 40 JFAB Cc1ccc(-c2csc(NC(=O)COC(=O)CNS(=O)(=O)c3ccc(F)cc3)n2)cc1 3408411 HNBKGPLYUYMUFN-UHFFFAOYSA-N 463.512 2.718 0 40 JFAB CCn1c(SCC(=O)NN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)nnc1C1CC1 8746098 TYXSDOUVBNPAEJ-UHFFFAOYSA-N 476.562 2.794 0 40 JFAB COc1ccc2cc([C@@]3(C)NC(=O)N(CC(=O)Nc4ccc(C(=O)N(C)C)cc4)C3=O)ccc2c1 8891185 QWZOLOQFEVIDBX-AREMUKBSSA-N 474.517 2.956 0 40 JFAB COc1ccc(-n2nnc3c(=O)n(CC(=O)Nc4cccc(C(F)(F)F)c4)cnc32)cc1OC 9517850 PPWATPQCQKRZCU-UHFFFAOYSA-N 474.399 2.652 0 40 JFAB Cn1c(=O)n(Cc2ccc(Br)cc2)c(=O)c2c1nc1n2CCCN1Cc1ccco1 9519027 HNJGWSMSKAKPQY-UHFFFAOYSA-N 470.327 2.711 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)NCc2ccccc2C)cc1 9745394 RARSXLNDXQYJAU-OAQYLSRUSA-N 457.596 2.669 0 40 JFAB Cc1ccc(C2=NN(C(=O)CSc3nnc(CCC(N)=O)n3C)[C@@H](c3ccco3)C2)cc1 10022492 AJLRTLVNRDJCFP-QGZVFWFLSA-N 452.540 2.604 0 40 JFAB COc1ccc(C(=O)N[C@@H](C)c2ccc(-n3cncn3)cc2)cc1S(=O)(=O)N1CCCC1 10225689 TWMMVZBXUMGYBN-INIZCTEOSA-N 455.540 2.551 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H](C)N3c4cccc5cccc(c45)S3(=O)=O)CC2)cc1 10288427 XKQAYKPRNHQYSO-GOSISDBHSA-N 499.614 2.579 0 40 JFAB CCOc1ccc(NS(=O)(=O)c2cccc(C(=O)NCc3nnc4ccccn34)c2)cc1 12548662 NOWKBDCVPDBKDX-UHFFFAOYSA-N 451.508 2.859 0 40 JFAB Cc1cccc(NC(=O)CSc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)o2)c1 12592982 ABBWTPNKDBBWPT-UHFFFAOYSA-N 474.564 2.797 0 40 JFAB C[C@@H](O)CN(C[C@@H](C)O)c1nc2sc3c(c2c(=O)n1-c1cccc(Cl)c1)CCN(C)C3 13776099 ZBPCTNGCKPUVSG-ZIAGYGMSSA-N 463.003 2.657 0 40 JFAB Cc1nc(-c2c[nH]c(C(=O)N3CCN(S(=O)(=O)c4cc(F)ccc4F)CC3)c2)cs1 14239658 QTUCYIWHUJNLPP-UHFFFAOYSA-N 452.508 2.872 0 40 JFAB CCCn1nc(C(=O)NCc2ccc(S(=O)(=O)N(CC)CC)cc2)c2ccccc2c1=O 14245585 GJOFAUIRZBOGNL-UHFFFAOYSA-N 456.568 2.767 0 40 JFAB CN1CCN(C(=O)C2CCN(S(=O)(=O)c3ccccc3F)CC2)c2nc3ccccc3nc21 14901118 ARUCMXTWIPCBPH-UHFFFAOYSA-N 469.542 2.653 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1cccc2ccccc12 16043676 UXOPLWUWOOYTFW-UHFFFAOYSA-N 456.520 2.887 0 40 JFAB CC(C)NC(=O)CCCCn1c(=O)c2ccccc2n(CC(=O)N[C@@H](C)CCc2ccccc2)c1=O 16840224 GWLGFWFGNXWVKG-NRFANRHFSA-N 492.620 2.996 0 40 JFAB CN(C)C(=O)CN1CCN([C@H](C(=O)O)c2c[nH]c3cc(OCc4ccccc4)ccc23)CC1 20676958 YHZWJOQMXFQYHW-DEOSSOPVSA-N 450.539 2.578 0 40 JFAB O=C(CN1CCN(Cc2nc3ccccc3s2)CC1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 22809227 DLTSLZPUHOTWFI-UHFFFAOYSA-N 499.662 2.837 0 40 JFAB O=C(CSc1nc(=O)n(CCCN2CCOCC2)c2c1CCC2)Nc1ccc(Cl)cc1 22908979 AZTXYOZJBCHQIU-UHFFFAOYSA-N 463.003 2.839 0 40 JFAB O=C1c2ccccc2S(=O)(=O)c2cc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc21 23230806 ZUBYXOJCTHWHSD-UHFFFAOYSA-N 490.537 2.751 0 40 JFAB CN(CC(=O)NCc1ccc(CN2CCOCC2)cc1)S(=O)(=O)c1ccc2ccccc2c1 24643345 UFPAGKWNZMNALN-UHFFFAOYSA-N 467.591 2.609 0 40 JFAB CCOC(=O)N1CCN(C(=O)[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)CC1 26113562 TXFDFRFARATZKL-HXUWFJFHSA-N 493.969 2.597 0 40 JFAB CCCN(CC(=O)Nc1ccccc1C)CC(=O)NN1C(=O)N[C@](CC)(c2ccccc2)C1=O 26921458 OFSXBRNIORGVED-RUZDIDTESA-N 465.554 2.534 0 40 JFAB O=C(CCn1cnc2ccc(Br)cc2c1=O)NCc1ccnc(N2CCCC2)c1 30012754 MFPXONKASDRSOH-UHFFFAOYSA-N 456.344 2.861 0 40 JFAB CCc1nn2c(=O)cc(COC(=O)[C@@H](Cc3ccccc3)N3C(=O)c4ccccc4C3=O)nc2s1 32774434 QQWOQISWCTVFSO-LJQANCHMSA-N 488.525 2.664 0 40 JFAB CCCCCn1c(=O)c2sccc2n2c(CCC(=O)N3CCN(c4ccccn4)CC3)nnc12 35478649 ISPVRKYEQMMYDN-UHFFFAOYSA-N 479.610 2.972 0 40 JFAB C[C@H]1CCCN(S(=O)(=O)c2ccc(C(=O)NC[C@@H](c3cccs3)N3CCOCC3)cc2)C1 36329968 OIECETOFNCRWLN-RXVVDRJESA-N 477.652 2.972 0 40 JFAB CSCC[C@H](NC(=O)[C@@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)NCc1ccncc1 43732467 RLLABBXJAJIYJF-YDHSSHFGSA-N 484.647 2.984 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3ccccc3OC)CC2)NC(=O)N[C@@H]1c1ccc(F)cc1 57478277 ZTESROFQWOXVIQ-HSZRJFAPSA-N 468.529 2.828 0 40 JFAB COC(=O)c1ccc(Cl)c(NC(=O)[C@H]2CCN(S(C)(=O)=O)c3cc(C)ccc3O2)c1 64988692 OEMHVYAQMWOWEI-GOSISDBHSA-N 452.916 2.991 0 40 JFAB CCOc1cc([C@H]2NC(=O)NC(CN3CCN(C4CCCCC4)CC3)=C2C(=O)OC)ccc1O 67285687 UANXJUHMWZBXGD-HSZRJFAPSA-N 472.586 2.522 0 40 JFAB CCn1cc(C(=O)NCc2ccccc2)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1 67338496 OTXUPPLYONMGBC-UHFFFAOYSA-N 481.622 2.961 0 40 JFAB CC(C)(C)OC(=O)[C@H]1CC(C(=O)NCc2ccc(CS(C)(=O)=O)cc2)=NN1c1ccccc1 95349767 ZERABBIACYRDEP-OAQYLSRUSA-N 471.579 2.824 0 40 JFAB COc1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CC[C@@]4(O)CCCC[C@@H]4C3)cc2)cc1 95480307 YWNWTDMRQOQOQJ-YKSBVNFPSA-N 458.580 2.941 0 40 JFAB CCCOc1ccc(N2C(=O)C[C@@H](N(O)[C@@H]3CC(=O)N(c4ccc(OCCC)cc4)C3=O)C2=O)cc1 101030096 QGVOKYWJRMUYRW-FGZHOGPDSA-N 495.532 2.919 0 40 JFAB C[C@H](C(=O)NCc1cccc(C(F)(F)F)c1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 223463401 XSIIRBSIFVJKHY-CYBMUJFWSA-N 458.458 2.948 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O 223868677 AEQZUTUWFJQSJW-QGZVFWFLSA-N 491.585 2.738 0 40 JFAB CC[C@@H](NS(=O)(=O)c1ccc2c(c1)sc(=O)n2CC)c1ccc(S(C)(=O)=O)cc1 225698012 FKBYITUOEHVRDM-MRXNPFEDSA-N 454.595 2.916 0 40 JFAB COCCNC(=S)Nc1nc(N2CCC(C)CC2)cc(N2CCN(c3ccccc3)CC2)n1 225898216 DNIWIQWHFUEJDV-UHFFFAOYSA-N 469.659 2.972 0 40 JFAB COc1c2c(c(CO)c3c1C(=O)OC3)O[C@]1(C)CC[C@]3(O)C(C)(C)OC(=O)CC[C@@]3(C)[C@@H]1C2 229776008 PNZRSLXZPKJLEN-CDUXPMJMSA-N 460.523 2.815 0 40 JFAB biogenic,in-vitro NC(=O)C[C@H]1CN(S(=O)(=O)c2ccc(Br)cc2)CC[C@@H]1Oc1ccc(F)cc1 257248058 JBVIOMWRAHQJSG-UGSOOPFHSA-N 471.348 2.922 0 40 JFAB CCc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O 260764569 UOPRBBRANVMUST-HXUWFJFHSA-N 473.639 2.999 0 40 JFAB COc1ccc(N(CC(=O)Nc2ccccc2C(=O)NC(C)(C)C)S(C)(=O)=O)c(OC)c1 408616849 CIVNIYVLKRKXTB-UHFFFAOYSA-N 463.556 2.637 0 40 JFAB COc1cc(NC(=O)[C@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c(OC)cc1Cl 408704108 JQEQXSPZAXOVAZ-LBPRGKRZSA-N 470.931 2.922 0 40 JFAB Cn1c(=O)n(C)c2cc(NC(=O)CCCN3c4cccc5cccc(c45)S3(=O)=O)ccc21 408704592 QEFJIHKSINMPMH-UHFFFAOYSA-N 450.520 2.958 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(O)c3)c(=O)n2[C@@H]1c1ccc(C)cc1 408831122 PSDZKYAORSZUOT-VLOXRPPESA-N 464.543 2.821 0 40 JFAB Cn1c(O)nc(C(=O)N2CCC3(CCCCc4ccccc4OC[C@@H]4CCCN4C3=O)CC2)cc1=O 643557682 UBYVUMCKQOHRFX-FQEVSTJZSA-N 494.592 2.505 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OCC)cc1 665549 LDHCNVIGDBDAIR-LJJBLSSYSA-N 494.569 2.911 0 40 JFAB O=C(Cn1c2ccccc2n2c(SCC(=O)N3CCc4ccccc43)nnc12)N1CCCC1 1325762 IRPOTMKHANIVMV-UHFFFAOYSA-N 460.563 2.988 0 40 JFAB Cc1ccc2c(c1)cc(CN(Cc1ccc3c(c1)OCO3)C(=O)N1CCOCC1)c1nnnn12 1376974 FZKLXYTYYAVWML-UHFFFAOYSA-N 460.494 2.769 0 40 JFAB CC(C)c1ccc(NC(=O)COC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1 2635786 HIMOUGBNFKVZII-UHFFFAOYSA-N 464.515 2.766 0 40 JFAB CC(=O)c1cccc(NC(=O)COC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c1 2650985 JBSDEQCVJQVPEE-UHFFFAOYSA-N 450.538 2.533 0 40 JFAB CC[C@H](C(=O)NCc1ccccc1)N(Cc1ccccc1)C(=O)c1snc(C(N)=O)c1N 6821225 VQJPNFWLYFVDNW-QGZVFWFLSA-N 451.552 2.562 0 40 JFAB COc1ccc(N(C(=O)c2ccccc2)S(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1 8590409 XRLCVHPDISICEE-UHFFFAOYSA-N 451.504 2.921 0 40 JFAB CCOc1cccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2[C@@H]2CCS(=O)(=O)C2)c1 8845769 BVRLSUVVYVUGBK-QRQCRPRQSA-N 453.520 2.913 0 40 JFAB CCC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2cc(OC)c(OC)c(OC)c2)CC1 8897481 ZLBKMWPDNJMCCG-UHFFFAOYSA-N 486.594 2.898 0 40 JFAB CN(C)CCCNc1nnnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3 9339684 QYCABTTZIIPDKJ-UHFFFAOYSA-N 457.604 2.686 0 40 JFAB COc1cc(C(=O)Nc2nnc(S(=O)(=O)N(C)Cc3ccccc3)s2)cc(OC)c1OC 9405069 UEVQECAJGVXFKS-UHFFFAOYSA-N 478.552 2.637 0 40 JFAB CCN(C(=O)COC(=O)c1cc(-c2ccc(C)o2)nc2ccccc12)[C@H]1CCS(=O)(=O)C1 9511212 IHHCUYNESCIBJS-INIZCTEOSA-N 456.520 2.996 0 40 JFAB COc1ccccc1NC(=O)c1ccc(NC(=O)COC(=O)CNC(=O)c2ccc(F)cc2)cc1 9544385 DSHGSWKPSJVNPJ-UHFFFAOYSA-N 479.464 2.998 0 40 JFAB COc1ccc(CCNC(=O)CSc2nnc(NC(=O)NC(C)(C)C)s2)cc1OC 9744022 LGPTYBDCTFFVRF-UHFFFAOYSA-N 453.590 2.926 0 40 JFAB CC[C@@]1(C)NC(=O)N(CC(=O)OCC(=O)N2N=C(c3ccc(C)cc3)C[C@H]2c2ccco2)C1=O 9945830 ZCMMEXBGPDBASK-MHECFPHRSA-N 466.494 2.529 0 40 JFAB CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3ccc(S(C)(=O)=O)cc3)CC2)cc1 10967326 OJNBFGVZYUEROG-MRXNPFEDSA-N 492.619 2.571 0 40 JFAB COc1cc(N)c(Cl)cc1C(=O)O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)NC(C)C)cc1 11458853 XJMXQBPGEQRPLE-GFCCVEGCSA-N 469.947 2.802 0 40 JFAB CCc1nc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)c2c(=O)n(C)c(=O)n(C)c2n1 11758067 XSZMIJFXZXYQAW-UHFFFAOYSA-N 454.339 2.627 0 40 JFAB CC(C)C[C@H](NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)N[C@H]1CCS(=O)(=O)C1 12322826 XHSONNJPTRLIMG-WMZOPIPTSA-N 474.608 2.535 0 40 JFAB CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1ccc3c(c1)OC(F)(F)O3)n2C 12525684 AWCRBMYNFHOBNP-UHFFFAOYSA-N 466.466 2.716 0 40 JFAB CC(C)[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)N[C@@H](C)C(=O)O 12888056 KIARNTANADSBPW-HKUYNNGSSA-N 475.586 2.685 0 40 JFAB biogenic Cc1cc(-n2c(C)cc(C(=O)CN3C(=O)N[C@](C)(c4ccc5c(c4)OCO5)C3=O)c2C)no1 13163387 UNGZPMNMXREAPZ-HSZRJFAPSA-N 450.451 2.769 0 40 JFAB C[C@H](C(=O)NCc1ccco1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3cnccn3)[C@@H](C)[C@@H]2[C@H]1O 20466936 PRYGCQVVTIQNDW-LOQDEGGOSA-N 454.571 2.944 0 40 JFAB biogenic,in-vitro CCCCNC(=O)CC[C@H]1N=C2c3ccccc3N=C(SCC(=O)NCc3ccco3)N2C1=O 20642698 HTNRWWNBWUJYIP-LJQANCHMSA-N 481.578 2.984 0 40 JFAB CCn1c(=O)c(C)nc2cc(C(=O)NC[C@@H](c3ccc(OC)c(OC)c3)N3CCOCC3)ccc21 22702841 ZBTBHYJFCPDAQR-QFIPXVFZSA-N 480.565 2.545 0 40 JFAB Cc1cnc2c(S(=O)(=O)N3CCC(C(=O)O[C@H](C)C(=O)NCC(C)C)CC3)cccc2c1 23552714 BEWSEOZBMBLYAB-QGZVFWFLSA-N 461.584 2.648 0 40 JFAB O=C(OCc1cc(=O)n2cc(Cl)ccc2n1)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 32747216 MJPQDFXACVQKDA-QGZVFWFLSA-N 482.345 2.898 0 40 JFAB CC(C)N(C[C@@H](O)COc1cccc2ccccc12)C(=O)CCn1c(=O)[nH]c(=O)c2ccccc21 32802799 NMMBUVBGNAPKOJ-HXUWFJFHSA-N 475.545 2.910 0 40 JFAB Cc1cc(=O)oc2c(C)c(OC(=O)c3cccc(S(=O)(=O)N4CCN(C)CC4)c3)ccc12 32983121 CMMUPGLMRRBUFE-UHFFFAOYSA-N 456.520 2.565 0 40 JFAB CCc1ccccc1Nc1nnc(SCC(=O)N2CCN(CC(=O)N3CCCC3)CC2)s1 35362647 MIKVPMMQUGXUHU-UHFFFAOYSA-N 474.656 2.703 0 40 JFAB C[C@H]1Cc2ccccc2N1C(=O)CN1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 35529721 LOGMZYNWZXLVLM-INIZCTEOSA-N 467.513 2.990 0 40 JFAB COC(=O)CCN(CC(F)(F)F)C(=O)c1ccc(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)cc1 40145767 FKWKCMRJBOZDRX-HUUCEWRRSA-N 464.506 2.921 0 40 JFAB CCN(CC)S(=O)(=O)c1cc(C(=O)N2CCC[C@@H](C(=O)Nc3nncs3)C2)ccc1Cl 40151020 GTFASTVPRRWHEL-CQSZACIVSA-N 486.019 2.713 0 40 JFAB COC(=O)C1=C(CN2CCN(C(=O)OC(C)(C)C)CC2)NC(=O)N[C@H]1c1ccccc1Cl 57415000 PFWWDZBHTAHMBF-SFHVURJKSA-N 464.950 2.674 0 40 JFAB O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2sccc21)Nc1cc(F)ccc1F 67207232 NEPYZOYGUSHINO-UHFFFAOYSA-N 471.441 2.919 0 40 JFAB CCOc1cc([C@@H]2NC(=O)NC(CN3CCN(c4ccc(F)cc4)CC3)=C2C(=O)OC)ccc1O 67285741 QDQRGJWXSCSOSK-QHCPKHFHSA-N 484.528 2.533 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)/N=c3/sc4cccc(F)c4n3C)cc2)C[C@@H](C)O1 100823739 KTKPUXNILHYXPI-SRQYNTEFSA-N 463.556 2.918 0 40 JFAB CC[C@@H]1CCCCN1c1nc(=O)c2c([nH]1)NC(=O)C[C@H]2C(=O)Nc1cc(OC)c(OC)c(OC)c1 139113646 GOWFFJGARZCUAZ-HUUCEWRRSA-N 485.541 2.629 0 40 JFAB Cc1nn(C)cc1[C@@H]1C[C@@H](C(=O)N(C2CCCCC2)C2CCCCC2)N(C)S(=O)(=O)N1 208532434 GOZNFZDZAQSTHB-SFTDATJTSA-N 451.637 2.802 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 222626981 GBRKGZLKEZQEMO-KRWDZBQOSA-N 471.554 2.763 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C 224259383 LMCGMFYRHMGRKN-OAQYLSRUSA-N 492.617 2.690 0 40 JFAB COc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1 260776238 JREZQUPDUWPFNJ-LJQANCHMSA-N 489.638 2.836 0 40 JFAB CCOC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)NC3CCCC3)cc2Cl)CC1 408588498 CZOROVKOHFFLCS-UHFFFAOYSA-N 472.991 2.741 0 40 JFAB COC(=O)c1cccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccccc3F)n2C)c1 408594718 AOBLKJSHSHLPDH-ZDUSSCGKSA-N 471.514 2.963 0 40 JFAB O=C(CN1C(=O)[C@@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21)NC[C@@H]1CCCO1 408652809 IJQNJUPRKRPANX-HNYLWMRVSA-N 485.367 2.875 0 40 JFAB CCOC(=O)Cn1nnnc1CN(Cc1ccc(OC)cc1)Cc1cc2ccc(C)cc2[nH]c1=O 926227 LKGXPWHBKBTLGU-UHFFFAOYSA-N 476.537 2.597 0 40 JFAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1nnnn1C[C@H]1CCCO1)C1CCCCC1)OCCO3 1373829 ARQOKKPBGCYNQJ-HXUWFJFHSA-N 480.569 2.800 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(C)c4ccccc43)c(=O)n2[C@H]1c1ccc(Cl)cc1 2277501 TYIDTHOAPMVGQK-LCPUNJGISA-N 493.972 2.798 0 40 JFAB CCOC(=O)c1sc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1C 3226046 DAAOHJLPVKPIJA-UHFFFAOYSA-N 456.517 2.646 0 40 JFAB O=C(CN(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)NCc1ccco1 8671106 GHDWZPOJOPWKJB-UHFFFAOYSA-N 481.983 2.618 0 40 JFAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)NCc3cn4ccccc4n3)c12 8709930 WOQGREDRXCKAKW-KRWDZBQOSA-N 464.551 2.554 0 40 JFAB COc1cccc(NC(=O)CSc2nc(CC(=O)Nc3ccc(S(N)(=O)=O)cc3)cs2)c1 8851257 XGPLBAHUIPZDID-UHFFFAOYSA-N 492.604 2.711 0 40 JFAB Cc1ccc(OCCN(C)[C@H](C)C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1 9052603 MNAVCERZWWNLPS-HXUWFJFHSA-N 475.611 2.662 0 40 JFAB COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2CCO[C@@H]3c2ccc(N(C)C)cc2)cc1 9216258 ZDNPPCSGMQUJAC-XMMPIXPASA-N 460.534 2.900 0 40 JFAB COc1ccc(Cn2c(SCC(=O)Nc3ccccc3OC)nc3nccnc3c2=O)cc1 9405153 FFYQFBPWJDEJOF-UHFFFAOYSA-N 463.519 2.983 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H]3C(=O)NC3CCCCC3)CC2)cc1 9424772 NYCNYJLSBDLBLG-QFIPXVFZSA-N 461.628 2.836 0 40 JFAB C[C@H](NC(=O)c1cccc(S(=O)(=O)N2c3ccccc3C[C@H]2C)c1)c1ccc(S(N)(=O)=O)cc1 9448509 OCOKVTCGVFREKP-SJORKVTESA-N 499.614 2.965 0 40 JFAB CCOc1ccc(NC(=O)[C@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 9459792 QWEQDUCSSVXZAF-SFHVURJKSA-N 473.595 2.938 0 40 JFAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1 9515111 UAHUVPBWEQBORP-ZUTVHTERSA-N 498.649 2.770 0 40 JFAB Cc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4ccc(Br)cc4)[C@H]3C2=O)cc1C 9675274 PJZIAQZYDJETHO-ZWKOTPCHSA-N 456.300 2.998 0 40 JFAB CCOc1ccccc1NC(=O)CNc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 9730886 KXWMQZKNZVYTSB-UHFFFAOYSA-N 488.610 2.757 0 40 JFAB Cc1cc(C)cc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(CCN3CCCCC3)c(=O)n2C)c1 10105076 PNYZZQOYUXQIEP-IBGZPJMESA-N 450.587 2.787 0 40 JFAB COc1ccc(N(CC(=O)N2CCN(c3ccccc3)CC2)S(=O)(=O)c2cccnc2)cc1 11696076 AGCCXWJDPNEGFI-UHFFFAOYSA-N 466.563 2.634 0 40 JFAB COc1ccc(-n2nnc3c(SCC(=O)Nc4cc(OC)ccc4OC)ncnc32)cc1 11758670 OTOHVCFLLZCFBT-UHFFFAOYSA-N 452.496 2.967 0 40 JFAB COc1cccc(-n2c(SCC(=O)Nc3ccc(C(N)=O)cc3)nc3c(c2=O)SCC3)c1 12140662 FHEHUDKNPDHKRW-UHFFFAOYSA-N 468.560 2.719 0 40 JFAB O=C(Cn1c(=O)n2nc(-c3ccncc3)nc2c2c3c(sc21)CCCC3)NCc1ccco1 12406899 LGVVHRXJORNLLE-UHFFFAOYSA-N 460.519 2.956 0 40 JFAB C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)CSc2nc3cc(Cl)cnc3[nH]2)C1=O 12556792 XSYRUUOPZDOITH-FQEVSTJZSA-N 458.931 2.678 0 40 JFAB CN(CCCNC(=O)CNC(=O)c1ccccc1I)c1ccccc1 12738623 OESAPLIPIVBPRC-UHFFFAOYSA-N 451.308 2.664 0 40 JFAB O=C(CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1)N1CCN(c2ccccc2)CC1 13072472 WUYZVELWKWZKTH-UHFFFAOYSA-N 457.474 2.602 0 40 JFAB COc1ccccc1CCC(=O)O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 13097809 SXSSYFSBERPQAO-KRWDZBQOSA-N 460.552 2.983 0 40 JFAB CC[C@@H](C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccc(F)cc1)c1ccccc1F 13503150 SCFCJTGMEXKBFG-FQEVSTJZSA-N 491.516 2.964 0 40 JFAB COCCNC(=O)[C@@H](c1ccc(C)o1)N(C(=O)Cn1nnc2ccccc21)c1cccc(OC)c1 13508353 JNNSJNXDEKUNKW-XMMPIXPASA-N 477.521 2.878 0 40 JFAB CC(=O)Nc1cccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccccc3Br)C2=O)c1 16046102 VBQMWFCVLHXEQW-FQEVSTJZSA-N 459.300 2.813 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)o3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 16700730 NAVJOWKAVFGIPM-FNUHDPNESA-N 496.541 2.634 0 40 JFAB COc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2cccc(Cl)c2)c1 16960644 CUKOXWFSONMUFU-UHFFFAOYSA-N 498.952 2.628 0 40 JFAB CS(=O)(=O)N1C[C@H](C(=O)N2CCN(c3cccc(Cl)c3)CC2)Oc2ccc(Cl)cc21 20043571 HMRJOWRVSAWDHO-LJQANCHMSA-N 470.378 2.869 0 40 JFAB COc1ccc(CN(C)C(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)cc1OC 20107066 BVQOXVNJHQEABD-UHFFFAOYSA-N 471.373 2.891 0 40 JFAB O=S(=O)(c1ccc(Cl)cc1)N1CCC(O)(CN2CCN(Cc3ccccc3)CC2)CC1 20366830 DLXWLLKHLNVYSK-UHFFFAOYSA-N 464.031 2.673 0 40 JFAB Cc1ccc(Cc2nn3c(SCC(=O)Nc4ccc5c(c4)OCCO5)nnc3nc2O)cc1 22721010 AFMIZXGRHVXYMB-UHFFFAOYSA-N 464.507 2.626 0 40 JFAB CCN(c1ccc(C(=O)NCCCN2CCN(C)CC2)cc1)S(=O)(=O)c1ccc(SC)cc1 22829942 DRAQTNXYLFDLPR-UHFFFAOYSA-N 490.695 2.991 0 40 JFAB O=C(NC[C@H](c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1)C(=O)NC1CCCC1 22851403 TWBNOKGMOJXMCG-JOCHJYFZSA-N 482.556 2.593 0 40 JFAB O=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 22917514 MHYWMLNHQJFXDM-UHFFFAOYSA-N 477.030 2.881 0 40 JFAB O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CN1CCN(S(=O)(=O)c2cccs2)CC1 23982755 MMPJAWMVTVVTEG-UHFFFAOYSA-N 496.614 2.508 0 40 JFAB CCC(=O)N(c1nn(CN(C)Cc2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2C)c(=S)s1)C1CC1 24280079 MFLMYBACKAEETC-MRXNPFEDSA-N 498.700 2.842 0 40 JFAB O=C(NCc1ccccc1CN1CCOCC1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 25586771 YKQHZSAJYPLRKJ-OAQYLSRUSA-N 492.041 2.889 0 40 JFAB CCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(SC)c(C(=O)N2CCOCC2)c1 26117784 QKEFKRKUYTYKHZ-UHFFFAOYSA-N 477.608 2.822 0 40 JFAB CC(=O)N1CCN(C[C@@H](O)COc2ccc3c(C)c(Cc4ccccc4)c(=O)oc3c2)CC1 32608490 POIDGLBSTHSDRW-OAQYLSRUSA-N 450.535 2.596 0 40 JFAB O=C(CN1CCN(S(=O)(=O)c2cccc(F)c2)CC1)N1CCS[C@@H]1c1ccccc1F 35380012 RXAVGWBKNJXUAC-OAQYLSRUSA-N 467.563 2.545 0 40 JFAB COc1ccc(-n2c3c(c(=O)[nH]c2=O)CN(CCc2ccc(OC)c(OC)c2)CN3)cc1Cl 40266594 GBPTWQNMNHERBM-UHFFFAOYSA-N 472.929 2.633 0 40 JFAB COc1ccc(NC(=O)C(=O)NCc2ccccc2Cl)cc1N1CCCCS1(=O)=O 40284843 HTMPBAWNXWAUMB-UHFFFAOYSA-N 451.932 2.534 0 40 JFAB CCOC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2OC)c(Cl)c1 44842647 CJBKBMKGIZUYJL-UHFFFAOYSA-N 482.942 2.799 0 40 JFAB Cc1ccc(S(=O)(=O)NC[C@H]2O[C@H](Cc3cc(-c4cccc(O)c4)on3)CC[C@@H]2O)cc1 77263198 KNJZMVKKJZOMEV-IEIRFRATSA-N 458.536 2.785 0 40 JFAB biogenic,in-vitro Cc1cccc(C)c1NC(=O)CCNS(=O)(=O)c1ccc(C)c(N(C)S(C)(=O)=O)c1C 95116979 WCYMOXCJDABJKY-UHFFFAOYSA-N 467.613 2.623 0 40 JFAB COc1cc(/C=c2\sc3n(c2=O)[C@H]2c4ccccc4O[C@](C)(N=3)[C@@H]2C(C)=O)ccc1OC(F)F 100935952 ALLPJLCWFDWYQA-LFUNSIBVSA-N 486.496 2.885 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O 222459603 BZGPXLJIMBBCEP-INIZCTEOSA-N 496.427 2.687 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 222797050 XLMUDBUVMOOCIM-MRXNPFEDSA-N 482.002 2.586 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 222938340 WQIUASBHJUTGRJ-HXUWFJFHSA-N 466.003 2.968 0 40 JFAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 222972536 YIWUIVWRQASBAY-GOSISDBHSA-N 463.575 2.925 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 223387195 VIKAOBFKUFICEO-OAQYLSRUSA-N 475.611 2.631 0 40 JFAB CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 223553399 AMIBHBCPPYGGGA-IBGZPJMESA-N 485.606 2.597 0 40 JFAB COc1cccc(CN(C(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)[C@@H](C)C(=O)NC2CCCC2)c1 224037224 LXTDLRZKDSAWMT-OFAXGOBFSA-N 481.593 2.812 0 40 JFAB COc1ccc(S(=O)(=O)NCc2ccccc2CN2CCCCC2)cc1C(=O)N1CCOCC1 224824899 HEIAPWPNVXQPOO-UHFFFAOYSA-N 487.622 2.632 0 40 JFAB CNS(=O)(=O)c1ccc(C)c(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)c1 225996755 ZAXNEERFAGXJHT-UHFFFAOYSA-N 487.603 2.733 0 40 JFAB CC(C)(C)N1C(=O)[C@H]2[C@H](C1=O)[C@@]1(N[C@H]2[C@H](O)c2ccc(Cl)cc2)C(=O)Nc2ccccc21 248206286 BFNZVVRVIRCIOX-IHWFECONSA-N 453.926 2.593 0 40 JFAB Cc1cc(C)n(CC(=O)N2CC[C@H](Oc3ccc(Cl)cc3)[C@@H](CC(=O)N3CCOCC3)C2)n1 257217158 CXUACSHJFOPJSJ-UGKGYDQZSA-N 474.989 2.698 0 40 JFAB CNC(=O)c1cccc([C@@H]2CN(C(=O)C3(c4ccc(C)cc4)CCOCC3)CCN2C(C)=O)c1 257238687 HMBMQTHMUUGWKQ-DEOSSOPVSA-N 463.578 2.835 0 40 JFAB Cn1nccc1CCC(=O)N1CC[C@H](Oc2ccc(Cl)cc2)[C@@H](CC(=O)N2CCOCC2)C1 257342730 ZPXDWAMJIUIMIV-AVRDEDQJSA-N 474.989 2.551 0 40 JFAB COC(=O)c1cc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)cc(C(=O)OC)c1 408584457 PWNCEELAEJSRPB-MRXNPFEDSA-N 474.535 2.608 0 40 JFAB COc1ccc(N(CC(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)S(C)(=O)=O)cc1Cl 408614421 CAKWWIOTBNHLND-MRXNPFEDSA-N 495.985 2.662 0 40 JFAB COC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)cc2)cc1 408661853 OQIFMHJUMADMCY-KLDKWKSESA-N 476.485 2.804 0 40 JFAB CC(=O)Nc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2)cc1 408666584 RCTRJYVKICMUQF-PCNTZYQVSA-N 473.485 2.752 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)CCCN(c1ccccc1)S(C)(=O)=O 408694476 IGLKQOWWOFXOEM-UHFFFAOYSA-N 450.513 2.675 0 40 JFAB Cc1cc(OC[C@@]2(CC(=O)N3CCCCC3)CN(C(=O)Cn3cccn3)CCO2)ccc1Cl 585285504 KZOBRLMQXNNVDX-XMMPIXPASA-N 474.989 2.924 0 40 JFAB COCCCn1c(C)cc(=O)c([C@@H](CC(=O)OC)c2cc3cccc4c3n(c2=O)CCC4)c1O 1547205727 BBNLJRJCJCDAMY-IBGZPJMESA-N 466.534 2.855 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(F)c3)c(=O)n2[C@H]1c1ccc(OC)cc1 670496 MCOOKEDXHWJNJZ-FNGUVFISSA-N 452.507 2.946 0 40 JFAB COc1ccc2cnn(-c3nnc4c(n3)[nH]c3ccc(Br)cc34)c(=O)c2c1OC 2257374 WAIOXKDMTWXULA-UHFFFAOYSA-N 453.256 2.985 0 40 JFAB CC(C)CCNC(=O)[C@H](C)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(F)c(Cl)c1 6134353 WIFQPQQUCYTOJO-JTQLQIEISA-N 455.943 2.814 0 40 JFAB O=S(=O)(c1ccccc1F)N1CCC[C@@H](c2nc(O)c3nnn(Cc4ccc(F)cc4)c3n2)C1 6161894 KUXUIXQTSBIRKO-OAHLLOKOSA-N 486.504 2.822 0 40 JFAB CN(C)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)NCCc1ccccc1 6198566 OIQIZSQQLYVDSW-UHFFFAOYSA-N 466.607 2.780 0 40 JFAB O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1Cc1ccc(F)cc1)N1CCCC1)OCCO3 6445530 HZJBTKURCFHPLW-QFIPXVFZSA-N 462.485 2.658 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)CCC4)C2=O)cc1 8735416 VMRQECCHUARVPG-RUZDIDTESA-N 498.605 2.612 0 40 JFAB Cn1cc(C(=O)Nc2ccc(N3CCOCC3)c(S(=O)(=O)Nc3ccccc3Cl)c2)cn1 9139806 LAGNATSWGJRAQJ-UHFFFAOYSA-N 475.958 2.963 0 40 JFAB COc1cc(/C=C/C(=O)OCC(=O)N(CC(C)C)[C@H]2CCS(=O)(=O)C2)ccc1OC(F)F 9247141 FNSCTJHDNGXAPP-YERXGYGTSA-N 475.510 2.525 0 40 JFAB CCCCNc1nnc(SCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)s1 9491983 BDUHMYISJPTQMM-UHFFFAOYSA-N 485.657 2.810 0 40 JFAB O=C(c1csc(-c2cccs2)n1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 9534996 NGIVMQKSXQZSGB-UHFFFAOYSA-N 477.589 2.790 0 40 JFAB COC(=O)c1c(NC(=O)COC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccccc2)sc(C)c1C 9664367 QFIMOWJNCOEMHL-KRWDZBQOSA-N 494.591 2.877 0 40 JFAB CCOC(=O)c1ccc(NC(=O)CSc2nc(=O)n(CCCN(C)C)c3c2CCC3)cc1 9745821 KBXHADVLHVCSPN-UHFFFAOYSA-N 458.584 2.591 0 40 JFAB COc1ccc(OC)c(-c2nn(-c3ccccc3)cc2C(=O)N[C@]2(C)CCS(=O)(=O)C2)c1 9955500 AOQQFYCYKFQKKQ-HSZRJFAPSA-N 455.536 2.864 0 40 JFAB NS(=O)(=O)c1ccsc1C(=O)OCC(=O)N[C@@H](c1ccc(F)cc1)c1cccs1 10937064 ZGAJNCPTEAASPS-INIZCTEOSA-N 454.526 2.659 0 40 JFAB COc1ccc(C(=O)N(C)Cc2cnn(Cc3ccccc3)c2)cc1S(=O)(=O)N1CCCC1 11083165 IBDRSQZJBMSFIM-UHFFFAOYSA-N 468.579 2.997 0 40 JFAB O=C1[C@H]2[C@H](C(=O)N1c1ccc3c(c1)OCO3)[C@@]1(C(=O)Nc3c(C(F)(F)F)cccc31)N1CCC[C@H]21 12375020 HYBOVSJRJVUKAN-LLSUNZGQSA-N 485.418 2.865 0 40 JFAB COc1cc(NC(=O)CN2C[C@H](C(=O)N3CCCCC3)Oc3ccccc32)cc(OC)c1OC 12562532 NVMUSQLTPDQLQQ-JOCHJYFZSA-N 469.538 2.931 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCC[C@@H](C(=O)N[C@H](C)c2ccc(-n3ccnc3)cc2)C1 12602849 TWUGZVCNOOJWCQ-DNVCBOLYSA-N 457.556 2.755 0 40 JFAB CCCn1c(=O)n(CC(=O)N2CCc3cc(S(=O)(=O)N4CCCCC4)ccc32)c2ccccc21 12776651 VTFJNDXHTMPWNS-UHFFFAOYSA-N 482.606 2.977 0 40 JFAB CCN1C(=O)[C@H](NC(=O)C(=O)NCCc2c[nH]c3ccc(OC)cc23)c2cc(Br)ccc21 12893653 DVZLAKDWMGXVGH-HXUWFJFHSA-N 499.365 2.822 0 40 JFAB biogenic COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N[C@@H]1CCSc2ccc(F)cc21 12932111 JAXUMFDPDHUODQ-GOSISDBHSA-N 466.556 2.822 0 40 JFAB Cc1ccc([C@@]2(C)NC(=O)N(CN3CCN(S(=O)(=O)c4ccc(C(C)C)cc4)CC3)C2=O)cc1 13097722 KLNNUJJIYRUJIX-RUZDIDTESA-N 484.622 2.849 0 40 JFAB COc1ccc(C(C)=O)cc1CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 13101512 KTBYLFUFJPVBIC-UHFFFAOYSA-N 470.591 2.852 0 40 JFAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCN2CCOCC2)c2ccc(C)c(Cl)c2)cc1 13858165 GEWNKTNXYZSPRB-UHFFFAOYSA-N 466.003 2.601 0 40 JFAB CCOc1cc(C(=O)/N=c2/sccn2Cc2ccccc2)ccc1OCC(=O)N1CCOCC1 14016018 DZGYLHRYLYUJPF-OCEACIFDSA-N 481.574 2.975 0 40 JFAB CCOC(=O)C1=C(CSc2nnnn2-c2ccc(C)cc2C)NC(=O)N[C@@H]1c1ccco1 15409449 LQWLCBRZQOLLSP-GOSISDBHSA-N 454.512 2.836 0 40 JFAB COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc(C)cc3C)o2)cc1 16047616 LGUZRJDDIHOERE-UHFFFAOYSA-N 488.566 2.889 0 40 JFAB O=C(O)/C=C/c1ccc(S(=O)(=O)NNC(=O)c2ccc(COc3ccccc3)cc2)cc1 16149440 LFYLITBTUWURAC-XNTDXEJSSA-N 452.488 2.987 0 40 JFAB CCCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)n1 16753810 UXBSLGZJXDVZIT-UHFFFAOYSA-N 487.003 2.741 0 40 JFAB COc1ccc(NC(=O)Cn2nc(SC)c(S(=O)(=O)c3ccc(F)cc3)c2N)cc1OC 16959995 HULWTRLOBGAMHK-UHFFFAOYSA-N 480.543 2.815 0 40 JFAB Cc1onc(-c2ccccc2)c1-c1nnc(CN2CCN(S(=O)(=O)N3CCCCCC3)CC2)o1 21415376 LHFOQCCFHMLDAY-UHFFFAOYSA-N 486.598 2.938 0 40 JFAB Cc1nc(SCC(=O)NC[C@@H]2CN(Cc3ccccc3)CCO2)n(C[C@@H]2CCCO2)c1C 22131528 POFLUMKCNNAFNA-FCHUYYIVSA-N 458.628 2.788 0 40 JFAB CC1CCC2(CC1)NC(=O)N(CN1CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC1)C2=O 22807909 REESBAZRWLZRDW-UHFFFAOYSA-N 497.518 2.600 0 40 JFAB CCc1ccccc1NC(=O)CN1CCN([C@@H](C)C(=O)NCCc2ccc(OC)cc2)CC1 23376647 AGQHAOSFBYPIOQ-FQEVSTJZSA-N 452.599 2.561 0 40 JFAB O=C(NCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccc(Cl)cc1Cl 23805546 KSHHCYOKQWLVDO-UHFFFAOYSA-N 450.322 2.796 0 40 JFAB Cc1cnc2c(S(=O)(=O)N3CCN([C@H](C)C(=O)Nc4ccc(Cl)cn4)CC3)cccc2c1 24670149 QCLNBNZHROWMNG-MRXNPFEDSA-N 473.986 2.925 0 40 JFAB O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cccc2c3c([nH]c12)CCCC3 27602377 ILIXYKHMQUHJNL-UHFFFAOYSA-N 453.564 2.998 0 40 JFAB O=C1C[C@H](C(=O)Nc2cccc(C(=O)N3CCN(c4ncccn4)CC3)c2)C2(CCCCC2)O1 27739779 MJNBAKXAXWWWFE-HXUWFJFHSA-N 463.538 2.644 0 40 JFAB NC(=O)CCc1nnc(SCC(=O)N2N=C(c3ccco3)C[C@H]2c2ccco2)n1C1CC1 28944667 ZFSQBEVOEGOJJX-HNNXBMFYSA-N 454.512 2.687 0 40 JFAB CCn1c(=O)c2sccc2n2c(CCC(=O)N3CCN(c4ccccc4F)CC3)nnc12 35528470 PJRFZYPHSRVJPB-UHFFFAOYSA-N 454.531 2.546 0 40 JFAB O=S(=O)(N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1)N1CCc2ccccc2C1 40051328 FFYJSWQXYJBBPK-UHFFFAOYSA-N 473.986 2.811 0 40 JFAB COc1ccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1S(=O)(=O)NC1CC1 57281380 IBLBOLCGTKGQLZ-VMPITWQZSA-N 455.580 2.607 0 40 JFAB C[C@@H]1Cc2ccccc2N1C(=O)CN1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 58172349 NDPDCKWTZJXQCX-GOSISDBHSA-N 463.969 2.986 0 40 JFAB CCN(CC)S(=O)(=O)c1cc(NS(=O)(=O)c2ccc(OCCC(=O)OC)cc2)ccc1C 62592032 CLGAIPZCKVKDKO-UHFFFAOYSA-N 484.596 2.768 0 40 JFAB COC(=O)c1nc(NC(=O)CCn2nnc3ccccc3c2=O)sc1-c1ccccc1OC 72404399 CFWATFYXWAFFNK-UHFFFAOYSA-N 465.491 2.739 0 40 JFAB O=C(CN1N=N[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]21)Nc1ccc(F)cc1F 100033105 USBVFYPXECYYGT-CVEARBPZSA-N 464.226 2.659 0 40 JFAB CC(=O)NC12C[C@@H]3C[C@@H](C1)CC(C(=O)OCC(=O)Nc1ccccc1C(=O)NC1CC1)(C3)C2 102788350 FVGGVHZGXRXBEI-IMWZJCIKSA-N 453.539 2.536 0 40 JFAB COc1ccc(-n2nnnc2SCC(=O)N2c3ccc(C)cc3[C@@H]3CN(C)CC[C@H]32)cc1 103001203 MFOMDGQAIVKJQL-PZJWPPBQSA-N 450.568 2.906 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(-c4nc(C)cc(=O)[nH]4)c3)C2)cc1 108154765 SVBQBUKYGIUKQX-SFHVURJKSA-N 482.562 2.793 0 40 JFAB CC(C)Sc1nnc(NC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)s1 223612434 JYJZFUQNBXUGAJ-UHFFFAOYSA-N 472.614 2.995 0 40 JFAB O=C(COc1ccc(Cl)cc1Cl)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 224427930 XKHBTBVWPNZWGR-UHFFFAOYSA-N 489.377 2.588 0 40 JFAB COc1ccccc1OC[C@H](C)NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 225492515 VWJYETGWFXGIBQ-INIZCTEOSA-N 450.532 2.819 0 40 JFAB C[C@@]12CCC(=O)N1[C@@H](C(=O)NCCN1C(=O)S/C(=C/c3ccccc3Cl)C1=O)CS2 229572617 XZZGSDICZHXPAY-KRTQQXTASA-N 465.984 2.947 0 40 JFAB O=C1COc2ccccc2C/C=C/C[C@H]2CN(C(=O)c3cccc(Cn4cncn4)c3)CC[C@H]2N1 257224144 FAMMWLKELMICTL-FECQFBLHSA-N 471.561 2.855 0 40 JFAB COc1ccc(Cl)cc1NC(=O)COC(=O)[C@@H](C(C)C)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408657411 JYASLAYDQWUALH-YDIRCUSSSA-N 462.930 2.886 0 40 JFAB Cc1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3ccc(Cl)c(Cl)c3)CC2=O)cc1 408658285 QNAWHOQHSRDHBZ-CQSZACIVSA-N 464.305 2.977 0 40 JFAB O=C(c1cc(C2CC2)on1)N1CCO[C@@]2(C1)C(=O)N(Cc1cccnc1)C[C@@H]2c1ccccc1 2055785080 AXVZEZVSYOMKGM-QFQXNSOFSA-N 458.518 2.984 0 40 JFAB COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)N3CCCc4ccccc43)[nH]c2=O)cc1OC 2712592 ANRHLNHIEVDNRF-UHFFFAOYSA-N 495.561 2.693 0 40 JFAB COc1ccc(CC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCN(C)CC2)cc1 8687950 DFPLZEHHTJBTPH-UHFFFAOYSA-N 486.638 2.803 0 40 JFAB O=C(CCn1c(=O)oc2ccccc21)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 9385568 XTDGAXLCZXKQOA-UHFFFAOYSA-N 456.458 2.511 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2cc(C(=O)OCN3C(=O)c4ccccc4C3=O)ccc2Cl)C[C@@H](C)O1 9437324 DCXZZHUICFTOIK-OKILXGFUSA-N 492.937 2.548 0 40 JFAB Cc1ccccc1N1C[C@@H](C)Cn2c1nc1c2c(=O)n(CC(=O)OCc2ccccc2)c(=O)n1C 9519336 VDMYDKGQAGXBOJ-QGZVFWFLSA-N 473.533 2.736 0 40 JFAB NC(=O)c1cc(NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3Cl)c2)cc(C(N)=O)c1 9642958 MJGMPAMYNLHWHM-UHFFFAOYSA-N 472.910 2.591 0 40 JFAB CCS(=O)(=O)c1ccc(-c2ccc(NS(=O)(=O)c3ccc(OC)c(OC)c3)cc2)nn1 9650608 YPTPJZWLYJBHFX-UHFFFAOYSA-N 463.537 2.755 0 40 JFAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1[C@@H]1Nc2ccccc2C(=O)N1C[C@@H]1CCCO1 9754030 WXUNQNUQKUULBZ-QEEYODRMSA-N 464.975 2.950 0 40 JFAB O=C(CCNS(=O)(=O)c1ccc(F)c(Cl)c1)NC1CCN(Cc2ccccc2)CC1 9909103 JRHIRVGKAMKZLZ-UHFFFAOYSA-N 453.967 2.928 0 40 JFAB CCOC(=O)c1ccc(N2CCN(C(C)=O)CC2)c(NC(=O)c2cc(OC)c(OC)c(OC)c2)c1 9933673 UCXBZWFVLUPDHM-UHFFFAOYSA-N 485.537 2.810 0 40 JFAB O=C(Nc1nc2cc3c(cc2s1)OCCO3)[C@@H]1CCCN1S(=O)(=O)c1cccs1 10187079 VIRHLLDQENLKHW-LBPRGKRZSA-N 451.551 2.921 0 40 JFAB CCN(CC)C(=O)c1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc(OC)c(OC)c3)C2=O)cc1 11590953 PABYMOBZOMVVJR-VWLOTQADSA-N 482.537 2.592 0 40 JFAB COc1ccc(N(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)[C@@H](C)C(=O)NC2CCCC2)cc1OC 12701698 AUCOXOVJVJIKBD-INIZCTEOSA-N 496.543 2.977 0 40 JFAB O=C(c1ccc(OC(F)F)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 12780844 HWZNCSZJCWECQY-UHFFFAOYSA-N 468.478 2.596 0 40 JFAB CC1CCN(C(=O)[C@@H](C)OC(=O)c2ccc(Cl)c(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)c2)CC1 13095691 SGBKTCUAFICRQR-IXDOHACOSA-N 487.018 2.942 0 40 JFAB CCN(Cc1ccc(Cl)s1)C(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc12 13101585 KLTNAUUHGBBWRR-UHFFFAOYSA-N 496.010 2.926 0 40 JFAB C[C@@H](NC(=O)CSc1nnc(N2CCOCC2)n1Cc1ccccc1)c1ccc2c(c1)OCCO2 13127930 HPNRQNXCMWDLBX-GOSISDBHSA-N 495.605 2.904 0 40 JFAB C[C@@H](OC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)C(=O)Nc1ccc2c(c1)OCCO2 13147539 FDAQPBVIUYUBCT-OAHLLOKOSA-N 492.525 2.568 0 40 JFAB CC[C@H](C(=O)Nc1ccccc1C(=O)NCCCOC)N(c1ccc(C)cc1)S(C)(=O)=O 13686198 XWIVJMBSGJMTEM-OAQYLSRUSA-N 461.584 2.945 0 40 JFAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCCCC1)c1ccc(F)c(F)c1 13847213 WFTMSNCUHWPETO-UHFFFAOYSA-N 451.495 2.996 0 40 JFAB COc1ccc(OC)c([C@H]2CCCN2C(=O)CN2CCN(C(=O)Cc3nc(C)cs3)CC2)c1 14067630 OOUIYWYXJHANHE-HXUWFJFHSA-N 472.611 2.519 0 40 JFAB O=C(NCCN1C(=O)S/C(=C\c2ccc(Cl)cc2Cl)C1=O)[C@@H]1CCS(=O)(=O)C1 14073645 MZOZEETXELSOKM-DKTFCQPKSA-N 463.364 2.581 0 40 JFAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)Cc3ccc(Br)cc3)CC2)cc1 14141044 FSXAKGRVRCUWAH-UHFFFAOYSA-N 465.369 2.727 0 40 JFAB Cc1cc(Cl)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@@H]2CCCN21 15956986 VQSBJPXPDCLPTR-UNKHORCTSA-N 465.893 2.808 0 40 JFAB biogenic COc1ccc(-c2noc(Cn3cnc4c(nnn4-c4cccc(Cl)c4)c3=O)n2)c(OC)c1 16843165 KMNGDRANEXVGHS-UHFFFAOYSA-N 465.857 2.746 0 40 JFAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)cc1N1CCCC1=O 20104373 FXFZUOXLZHNIKZ-MRXNPFEDSA-N 473.551 2.532 0 40 JFAB CC(C)C(=O)N1CCN(Cc2nc3cc(NS(=O)(=O)c4ccccc4)ccc3n2C)CC1 20623839 FRXBTEGHYNSXQC-UHFFFAOYSA-N 455.584 2.674 0 40 JFAB CN(C)S(=O)(=O)c1ccc(C(=O)NCCNc2ncc(C(F)(F)F)cc2Cl)cc1 22385725 OUAAVCIYIFBTEV-UHFFFAOYSA-N 450.870 2.846 0 40 JFAB CCCn1nc(C(=O)Nc2ccc(OC)c(S(=O)(=O)Nc3ccc(OC)cc3)c2)ccc1=O 22739950 JWKXOSLJPXHARN-UHFFFAOYSA-N 472.523 2.724 0 40 JFAB COc1ccc(CN2CCN(C(=O)[C@@H]3CCCCN3S(=O)(=O)c3ccccc3)CC2)cc1F 23737761 YMZLVPKCWFQYBV-QFIPXVFZSA-N 475.586 2.722 0 40 JFAB CS(=O)(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccccc3Br)cc2)CC1 32125123 FGGPAYHUUOSGMR-UHFFFAOYSA-N 497.440 2.658 0 40 JFAB CC(=O)Nc1cc(C)nn1-c1ccc(NC(=O)CN2C(=O)N[C@@]3(CCCC[C@@H]3C)C2=O)cc1 32832424 LIPVRLUJCJXCTH-LFVRLGFBSA-N 452.515 2.578 0 40 JFAB COc1ccc(C(=O)N[C@@H](CO)c2nnc(SCC(=O)Nc3ccc(C)c(Cl)c3)n2C)cc1 34883011 OHINUHOKMAWHHM-SFHVURJKSA-N 489.985 2.980 0 40 JFAB CC(=O)N[C@@H](CC(=O)N1CCN(CC(=O)Nc2ccc(C)cc2)CC1)c1ccc(Cl)cc1 37477387 RBOQIUZCGDBJKB-QFIPXVFZSA-N 456.974 2.999 0 40 JFAB C=CS(=O)(=O)NC[C@@]1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C 38322798 CXVCYVMLABWRLX-NRFANRHFSA-N 466.629 2.957 0 40 JFAB CC(C)CN(CC(C)C)C(=O)CN1N=C(c2nc(-c3ccc4c(c3)OCO4)no2)CCC1=O 72329706 AZNJNEUNJLCWGH-UHFFFAOYSA-N 455.515 2.932 0 40 JFAB C[C@H]1CCCC[C@@]12NC(=O)N(CN1CCN(CC(=O)Nc3ccccc3C(F)(F)F)CC1)C2=O 95356693 TWULPXHYFXWHPM-KSFYIVLOSA-N 481.519 2.720 0 40 JFAB COc1ccc(CNC(=O)[C@@H]2CCC[C@@H](NC(=O)Nc3cccnc3)CN(C)C(=O)C2)cc1 96113378 MBODMBLUACXMIO-UYAOXDASSA-N 453.543 2.545 0 40 JFAB biogenic,in-vitro COc1ccc([C@H](C)NCC(=O)N(Cc2ccco2)[C@H]2CCS(=O)(=O)C2)cc1Br 96191557 MLYIKHBVCYVNED-HOCLYGCPSA-N 485.400 2.917 0 40 JFAB Cc1ccc(S(=O)(=O)c2cnn3c(=N)c(S(=O)(=O)c4ccc(Cl)cc4)c[nH]c23)cc1 101411447 WTBLBLMELVODLH-UHFFFAOYSA-N 462.940 2.769 0 40 JFAB COc1ccc(C(=O)O[C@H](C)C(=O)NC2CCCC2)cc1S(=O)(=O)N1CCCC[C@H]1C 104024902 NLISAYSGPARJRE-HZPDHXFCSA-N 452.573 2.862 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 223075117 QPYHDEAHZILVKY-OAQYLSRUSA-N 459.612 2.931 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 223387943 XZOWACHKKIAGIR-FQEVSTJZSA-N 482.002 2.668 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 224107206 QDDXDHAVJUROCH-OAQYLSRUSA-N 459.612 2.959 0 40 JFAB CC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)C[C@@H](C(=O)NCCOc1ccc(F)cc1)O2 224491712 PCXMDYQJIYSQMP-FQEVSTJZSA-N 450.532 2.845 0 40 JFAB CCS(=O)(=O)N(CC(=O)NCc1ccccc1CN1CCCCC1)c1ccc2c(c1)OCO2 224828228 NIAUUEMUZQMSGI-UHFFFAOYSA-N 473.595 2.874 0 40 JFAB C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 247659233 RFDAIACWWDREDC-DAPXQSIMSA-N 465.631 2.565 0 40 JFAB C[C@@H]1CC[C@@H](O)[C@@](O)(CNC(=O)c2ccccc2OCC(=O)O)C[C@H](c2ccccc2)C[C@@H](O)C1 257321510 WBZFJNFKMSTIHY-KTRIHGGDSA-N 485.577 2.717 0 40 JFAB Cc1ccc(CN(C(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)[C@H](C)C(=O)NC(C)C)cc1 260716923 FCCITMIHZLVIOL-LJQANCHMSA-N 492.617 2.689 0 40 JFAB Cc1ccc(C)c(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)C)S(=O)(=O)N(C)C)c1 260737199 LKVQNRAASWEODD-OAQYLSRUSA-N 488.654 2.858 0 40 JFAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1C 408597794 YHOLKCDXHYIXGE-INIZCTEOSA-N 451.976 2.673 0 40 JFAB Cc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NC[C@H]4CCCO4)CC3=O)cc2)cc1 408614547 DNBYFEHWVLELLM-PGRDOPGGSA-N 451.523 2.661 0 40 JFAB CC(=O)Nc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)c2)cc1 408651066 AQVCRMDTXGKXSP-SFTDATJTSA-N 461.474 2.896 0 40 JFAB CCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(C(C)=O)cc3)CC2=O)cc1 408654126 JPJWRRPMBWQRPJ-LJQANCHMSA-N 466.490 2.991 0 40 JFAB CC(=O)Nc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2cc(C)on2)C3=O)cc1 408654956 CCZKABPCMQPCRP-UHFFFAOYSA-N 462.418 2.538 0 40 JFAB COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(OC)c(OC)c3)[C@H]2c2ccc(OC)cc2)cc1 409074577 VONMPFUIQURPDM-PZIHNSNCSA-O 490.536 2.737 0 40 JFAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2ccc(C)c(Cl)c2)S(C)(=O)=O)c1 409326376 JWQIAQCLGXQKIP-UHFFFAOYSA-N 468.915 2.626 0 40 JFAB CN(CC(=O)N1CCO[C@@]2(CCCCc3ccccc3OCCN(C)C2=O)C1)C(=O)OC(C)(C)C 643556848 QFIFIBHEOHICQQ-SANMLTNESA-N 489.613 2.715 0 40 JFAB O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccncc2)C(=O)N1c1ccc(N2CCOCC2)cc1 1019294 HDZBPQNOWHTHBV-KMDXXIMOSA-N 456.502 2.969 0 40 JFAB COc1cc(S(=O)(=O)N(CCc2ccc(F)cc2)Cc2ccco2)ccc1-n1cnnn1 1325458 SZCDBPLKVJFDRJ-UHFFFAOYSA-N 457.487 2.837 0 40 JFAB CCOc1ccc(Br)cc1S(=O)(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 2626104 WCNNMMZAXQXMIC-UHFFFAOYSA-N 489.413 2.543 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1 3523735 VJIDKWHVDXUJSP-UHFFFAOYSA-N 471.362 2.992 0 40 JFAB COc1ccc(C(=O)N[C@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5ccccc5OC)n4)CO[C@H]23)cc1 5433950 HFMPFFRULPQTGZ-JFJDKTSWSA-N 462.506 2.538 0 40 JFAB biogenic,in-vitro C[C@@H](OC(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12)C(=O)N(C)Cc1cccc(F)c1 8703899 RWXJQYDQYGHRAQ-CYBMUJFWSA-N 477.539 2.641 0 40 JFAB O=C(COc1ccccc1Br)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 8735281 ZMLUPSIJGBSQME-UHFFFAOYSA-N 479.396 2.850 0 40 JFAB CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)OCc1cn2cc(Cl)ccc2n1 9634203 ZZPRYGJEUYQTJJ-HXUWFJFHSA-N 479.942 2.805 0 40 JFAB CCS(=O)(=O)c1ccc(-c2ccc(NS(=O)(=O)c3cc(F)ccc3OC)cc2)nn1 9650611 LFECOSHLKPPIJM-UHFFFAOYSA-N 451.501 2.886 0 40 JFAB CC(C)c1ccc(OCc2nnc(SCC(=O)NC(=O)Nc3ccc4c(c3)OCCO4)n2N)cc1 9669750 DKRAXUMUOYHTOW-UHFFFAOYSA-N 498.565 2.906 0 40 JFAB Cc1ccc(-n2c(SCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)nc3ccccc3c2=O)c(C)c1 9689743 XONRJEWCQNTGRH-QGZVFWFLSA-N 471.604 2.740 0 40 JFAB O=C(Cn1c(=O)n(-c2ccccc2)c(=O)c2ccc(C(=O)NCc3ccco3)cc21)NCc1ccco1 9692692 QCHHMHNAWJAYST-UHFFFAOYSA-N 498.495 2.585 0 40 JFAB CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1OCC(=O)Nc1cc(OC)ccc1OC 9761810 YQSHSMCIFQCUKB-UHFFFAOYSA-N 467.478 2.752 0 40 JFAB CN(CC(=O)Nc1ccc(F)cc1)C(=O)COC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1 9764542 GYNVCWNRMLLMKI-UHFFFAOYSA-N 489.931 2.972 0 40 JFAB O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)NC(c1ccccc1)c1ccccc1 9795452 VDJHNIOMQJVRCF-UHFFFAOYSA-N 451.548 2.539 0 40 JFAB Cc1nn(C)c(C)c1C(=O)OCC(=O)N(C)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 10953989 DDOIDLSIVSYIAA-UHFFFAOYSA-N 460.840 2.963 0 40 JFAB CCC(=O)Nc1ccc(C(=O)Cn2c(=O)c3c(ncn3CC)n(Cc3ccccc3)c2=O)cc1 12603491 HBBSXBDHUIHRIQ-UHFFFAOYSA-N 459.506 2.659 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)[C@H](NC(=O)C3CCCCC3)C(C)C)CC2)c1 12748735 DHIGECXONWDRAH-JOCHJYFZSA-N 463.644 2.857 0 40 JFAB COc1ccc(-c2nc(CC(=O)N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)cs2)cc1 12806726 AMERGIYOJVRJDN-JOCHJYFZSA-N 479.558 2.872 0 40 JFAB O=C(c1ccc(N2C(=O)CCC2=O)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1 12850261 RMTZUMDCFFOTEN-UHFFFAOYSA-N 496.372 2.794 0 40 JFAB C[C@@H](c1nc2ccccc2c(=O)[nH]1)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 12870977 CNIRBVUWWFMNBC-AWEZNQCLSA-N 477.384 2.753 0 40 JFAB COc1ccc(-c2nnn(-c3nc(CN4CCOCC4)nc4sc5c(c34)CCC5)n2)cc1OC 13040743 CHQIZRSDYZTVCG-UHFFFAOYSA-N 479.566 2.672 0 40 JFAB CCOc1ccc(CCNC(=O)CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)cc1OCC 13100589 WQSQFHNGXIHOFW-VWLOTQADSA-N 451.523 2.536 0 40 JFAB O=C1O[C@H](CC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c2ccccc21 13102350 AVPQHWVXFOBJEP-JOCHJYFZSA-N 450.516 2.975 0 40 JFAB C[C@@H](Sc1nnc2c(n1)[nH]c1ccccc12)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 14247036 DAGLGEQQPIOIIZ-CQSZACIVSA-N 498.590 2.646 0 40 JFAB Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(OCc2ccccc2)cc1 14250468 JPDRGBZXKXUODG-UHFFFAOYSA-N 455.536 2.877 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)N2CCN(Cc3nc(-c4ccc(C)cc4)no3)CC2)cc1 14812936 NUQCQKXLDIIGKA-UHFFFAOYSA-N 455.540 2.510 0 40 JFAB CCOC(=O)N1CCC(NC(=O)COC(=O)c2ccccc2NC(=O)c2ccccc2)CC1 19027955 RMFVIADCCAJHLI-UHFFFAOYSA-N 453.495 2.833 0 40 JFAB Cc1ccc([C@H](CN2CCOCC2)NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)cc1 22201087 CJXAQGHQUCWAKF-RTWAWAEBSA-N 477.652 2.647 0 40 JFAB COc1ccc(C)cc1NC(=O)COc1ccc(Cl)cc1S(=O)(=O)N1CCOCC1 22250154 ZOUIAAPTUILVHE-UHFFFAOYSA-N 454.932 2.695 0 40 JFAB Cc1cc(O)c([C@@H](c2cccc(Cl)c2)N2CCN(CCO)CC2)c(=O)n1Cc1ccccn1 22697956 RESZUOUTOLCDJA-XMMPIXPASA-N 468.985 2.658 0 40 JFAB Cc1noc(C)c1COc1ccc(CC(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)cc1 23844699 WPMHLXRNSGPRJS-UHFFFAOYSA-N 493.589 2.827 0 40 JFAB CC[C@]1(c2ccccc2)NC(=O)N(CN2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)C1=O 23845078 VLGWBWXYXDXLHG-RUZDIDTESA-N 464.522 2.881 0 40 JFAB COC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1S(=O)(=O)c1cc(NC(C)=O)ccc1C 32718988 NZGHVOSHMGCODH-IBGZPJMESA-N 476.551 2.822 0 40 JFAB CCOC(=O)C1=C(CN[C@@H](C)c2ccc(S(C)(=O)=O)cc2)NC(=O)N[C@@H]1c1ccccc1 32797374 MYPFRQODBGJRQF-YCRPNKLZSA-N 457.552 2.612 0 40 JFAB COC(=O)c1ccc(NC(=O)CSc2nc3c4cc(OC)ccc4n(C)c3c(=O)n2C)cc1 33287748 RUVHYYDEUPRFQJ-UHFFFAOYSA-N 466.519 2.951 0 40 JFAB CN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3sc(-c4ccccc4)cc3C(N)=O)c2)CC1 35982668 GSBKBBCLLBBTHM-UHFFFAOYSA-N 484.603 2.702 0 40 JFAB COc1cc(Cl)c(C)cc1N[C@@H](C)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 57739412 YSUBZIMELXVYFU-INIZCTEOSA-N 451.976 2.991 0 40 JFAB COC(=O)c1ccc(F)c(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)c1 58003507 IWEBRCUQBACHAF-CQSZACIVSA-N 470.544 2.834 0 40 JFAB COC(=O)C[C@H](c1cc2cc(OC)ccc2[nH]c1=O)c1c(O)nc2ccc(Cl)cn2c1=O 96115141 XOPBYBZBGMTRHF-CQSZACIVSA-N 455.854 2.599 0 40 JFAB biogenic CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4CCCN4[C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1 100203992 UKUSYJSWBBJTPI-MVOHMCPASA-N 479.920 2.948 0 40 JFAB CCOC(=O)C1=NN(C(=O)NC2CCCCC2)[C@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]12 100914125 RVNXNVYLNHKCGS-DOTOQJQBSA-N 480.443 2.840 0 40 JFAB O=C1[C@@H]2[C@@H](C(=O)N1CCN1CCN(c3nc(-c4ccc(F)cc4)cs3)CC1)[C@H]1C=C[C@H]2C1 102454344 ZUVXXZLBFXDALY-USNOLKROSA-N 452.555 2.878 0 40 JFAB C[C@@H]1CN([C@H](C)CNC(=O)Cc2ccc(NS(=O)(=O)c3cccs3)cc2)C[C@@H](C)O1 105722750 DMUVQGACGFQXQK-BRWVUGGUSA-N 451.614 2.705 0 40 JFAB Cc1nccn1-c1ccccc1CNS(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1 224033214 SZDHHALNUWMDAD-UHFFFAOYSA-N 454.537 2.763 0 40 JFAB CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 225434449 SBEQCZVMPVFKCB-RBUKOAKNSA-N 477.602 2.966 0 40 JFAB O=C1CCCN1Cc1ccccc1CNS(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1 225602302 VXHAFZJIJOZSGJ-UHFFFAOYSA-N 453.564 2.587 0 40 JFAB CC(=O)c1cccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 260710522 CRFYNBKYJNSJDR-LJQANCHMSA-N 487.622 2.906 0 40 JFAB COc1ccc(N(CC(=O)NCc2ccccn2)S(=O)(=O)c2cc(C)ccc2OC)cc1 408589477 HWVYIHJXZSGXMX-UHFFFAOYSA-N 455.536 2.919 0 40 JFAB COCCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 408606607 LAXNWCUIUAUYPG-UHFFFAOYSA-N 461.584 2.981 0 40 JFAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCOCC2)c2ccccc2Cl)cc1 408615481 ATNMJYMGSNUTTQ-UHFFFAOYSA-N 466.003 2.682 0 40 JFAB COc1ccc(N2C(=O)N[C@@H](CC(=O)N3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@H]56)[C@H]43)C2=O)cc1 524729048 APDGGZSKDNZHTG-PJQXWLGWSA-N 478.593 2.932 0 40 JFAB biogenic Cc1cc(Cl)c2c(c1)[C@@]1(N[C@@H](CCC(=O)O)[C@H]3C(=O)N(C4CCCCC4)C(=O)[C@H]31)C(=O)N2 2225921 VTFNBIPKWOXURJ-XITLKHQFSA-N 459.930 2.566 0 40 JFAB CC1(C)Cc2c(sc3c2c(=O)n(Cc2ccccc2)c2nnc(SCC(N)=O)n32)CO1 2274537 AQWSXMJNVZVXEO-UHFFFAOYSA-N 455.565 2.583 0 40 JFAB CCCS(=O)(=O)N[C@H]1CO[C@@H]2[C@H](OC(=O)Nc3ccc(Oc4ccccc4)cc3)CO[C@H]12 4235563 RNEWPMGZTCLLNA-DOIPELPJSA-N 462.524 2.892 0 40 JFAB biogenic,in-vitro COc1cc2c(cc1OC)CN(C(=O)CSc1ccc(S(=O)(=O)N3CCCC3)cn1)CC2 8721361 ZEGDFBZEXYHZLG-UHFFFAOYSA-N 477.608 2.560 0 40 JFAB O=C(CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 8774864 RVNVBPMAPWNNBM-RUZDIDTESA-N 496.589 2.583 0 40 JFAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)NCc2ccc(F)cc2)C(C)C)c1 8824316 SSNIAPBOCSAHDO-NRFANRHFSA-N 463.575 2.927 0 40 JFAB CCOc1cccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2[C@H]2CCS(=O)(=O)C2)c1 8845771 BVRLSUVVYVUGBK-NYHFZMIOSA-N 453.520 2.913 0 40 JFAB CCCC(=O)Nc1ccc(C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2C(N)=O)cc1 9222556 BVMKLDZAYWMOHV-UHFFFAOYSA-N 473.551 2.570 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)NC3CC3)CC2=O)cc1 9223089 CKPGFIVYYNMDIY-KRWDZBQOSA-N 498.605 2.601 0 40 JFAB COc1ccc(OCc2nnc(SCC(=O)N3CCN(c4ccccc4F)CC3)n2C)cc1 9264506 WSHYNPBEIPHOHR-UHFFFAOYSA-N 471.558 2.983 0 40 JFAB CCCCN1C(=O)NC(=O)[C@@]2(Cc3c(nc4c(C)cccn4c3=O)N3CCc4ccccc4[C@@H]32)C1=O 9329626 GWQIMPQCXCGNOU-HRFSGMKKSA-N 485.544 2.528 0 40 JFAB C[C@@H](OC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)Nc1cccc(Cl)c1 9440503 RJEPEBUUEMXWPG-CQSZACIVSA-N 452.916 2.545 0 40 JFAB O=C(O)CCCNC(=O)[C@@H](Cc1cc(=O)[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1 9575506 PMKAPTNCWUZITM-LJQANCHMSA-N 455.898 2.504 0 40 JFAB CCS(=O)(=O)c1ccc2oc(SCC(=O)N(C3CCCC3)[C@H]3CCS(=O)(=O)C3)nc2c1 9579442 BFAOECWKKNGTAN-HNNXBMFYSA-N 486.637 2.672 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)Nc2ccc(F)cc2)cc1 9745603 BXHPCCWBFXZQHF-GOSISDBHSA-N 463.531 2.523 0 40 JFAB Cc1cc(F)ccc1S(=O)(=O)N1CCCC[C@H]1CCNC(=O)C(=O)NCc1cccs1 9749765 OYOAOCLZUORNAY-KRWDZBQOSA-N 467.588 2.562 0 40 JFAB Cc1cc(C)c(NC(=O)CNC(=O)COC(=O)CNC(=O)c2ccc(Cl)cc2Cl)c(C)c1 9981490 TZHURJCNDYSFRA-UHFFFAOYSA-N 480.348 2.947 0 40 JFAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccc(Cl)cc3)CC2)N[C@@H]1c1ccccc1OC 10157523 XKNMFHHDWSQDOX-NHCUHLMSSA-N 470.957 2.877 0 40 JFAB CCc1ccc(OCc2nnc(SCC(=O)N[C@]3(C)CCS(=O)(=O)C3)n2CC(C)C)cc1 11477105 XHAWOCCKYJXBNI-JOCHJYFZSA-N 480.656 2.861 0 40 JFAB O=C(CCn1c(=O)[nH]c(=O)c2ccccc21)Nc1nc2c(s1)CN(Cc1ccccc1)CC2 11767968 WSSBOCUXMBVTFY-UHFFFAOYSA-N 461.547 2.733 0 40 JFAB CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(OC)cc3OC)C2)cc1 11833156 BPGTVJDMTRZBQX-KRWDZBQOSA-N 484.505 2.805 0 40 JFAB CC(C)[C@H](NC(=O)c1ccccc1Br)C(=O)Nc1ccc(N2CCN(C)CC2)nc1 12766462 XTNMAIILLVNNRE-FQEVSTJZSA-N 474.403 2.989 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(Cl)c(S(=O)(=O)NC2CC2)c1 12789684 TUZCRTGXXWRYIP-UHFFFAOYSA-N 483.999 2.818 0 40 JFAB Cn1c(=O)c2c(SCC(=O)N(C3=CCCCC3)C3CC3)nc(C(C)(C)C)nc2n(C)c1=O 12800436 NYWQTDPZOSGWSD-UHFFFAOYSA-N 457.600 2.866 0 40 JFAB CCOC(=O)C1=C(COC(=O)c2sc3nc4n(c(=O)c3c2C)CCCCC4)NC(=O)N[C@@H]1CC 12811037 TYZZNZYQSNORMZ-CYBMUJFWSA-N 488.566 2.558 0 40 JFAB O=C(C1CCN([C@H]2CCS(=O)(=O)C2)CC1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 12812086 WRVGNVUMIDRLEE-VWLOTQADSA-N 481.662 2.819 0 40 JFAB COc1ccccc1-c1nn(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)c(=S)o1 13073144 BGJCBDCOZQOYGY-UHFFFAOYSA-N 460.581 2.986 0 40 JFAB CCOc1ccc(NC(=O)N2CCC(NC(=O)[C@H](Cc3ccccc3)NC(C)=O)CC2)cc1 13084882 KILXXCKFFJYGJB-QHCPKHFHSA-N 452.555 2.945 0 40 JFAB COc1ccc(F)cc1CN1CCN(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1 13108523 VVCNNJKXDMIUIY-UHFFFAOYSA-N 461.559 2.577 0 40 JFAB CC1(C)CS(=O)(=O)N(c2ccc(S(=O)(=O)Nc3ccc(N4CCCC4)cc3)cc2)C1=O 13684141 KTJFJPVDXSRWBA-UHFFFAOYSA-N 463.581 2.790 0 40 JFAB CC[C@@H](C)N(C(=O)CSc1ncnc2c1cnn2-c1ccccc1)[C@@H]1CCS(=O)(=O)C1 15088359 WENGYJNRNYKKRW-NVXWUHKLSA-N 459.597 2.722 0 40 JFAB COc1ccc(CNC(=O)c2ccc(N3C(=O)[C@@H](C)CS3(=O)=O)cc2Cl)cc1OC 15858353 YNCOCQVAEKVNER-LBPRGKRZSA-N 452.916 2.600 0 40 JFAB COc1ccc(NC(=O)[C@@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1OC 15975045 QONINAZIYXQDOK-QGZVFWFLSA-N 489.594 2.556 0 40 JFAB COc1ccc(OC)c(C(=O)COC(=O)c2cc(S(=O)(=O)NC3CC3)ccc2Br)c1 23063216 UNHKQZAYYBZEOU-UHFFFAOYSA-N 498.351 2.947 0 40 JFAB CCOC(=O)N1CCN(C(=O)CSc2nnc(C)c3cnn(-c4ccc(F)cc4)c23)CC1 23137654 CJZAQXNXPXETGE-UHFFFAOYSA-N 458.519 2.656 0 40 JFAB CC(C)[C@H](NC(=O)CSc1nnc(C2CC2)n1CCC(N)=O)c1ccc2c(c1)OCCCO2 23365789 LQSOFSMWESGFNQ-NRFANRHFSA-N 473.599 2.798 0 40 JFAB COC(=O)C[C@]1(C(=O)OC)SC(Nc2ccccc2)=NN1c1nc2sc(C)c(C)c2c(=O)[nH]1 26571418 OSRRIJBYHXZEGV-OAQYLSRUSA-N 487.563 2.970 0 40 JFAB Cc1nc2c(C(=O)NCCCN3CCCC3=O)nc(-c3ccccc3)cc2n1[C@H]1CCS(=O)(=O)C1 32616453 ZEEQXFDWXAIIOS-IBGZPJMESA-N 495.605 2.509 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 36329015 XKFFIGHJMSHNQV-UHFFFAOYSA-N 485.606 2.856 0 40 JFAB CCOC(=O)C1=C(CN2CCC(NC(=O)OC(C)(C)C)CC2)NC(=O)N[C@@H]1c1cccs1 57416068 NGNYJNGHOJRXJV-GOSISDBHSA-N 464.588 2.908 0 40 JFAB COc1ccc(CNC(=O)Cn2c(=O)n(Cc3ccccc3OC)c(=O)c3sccc32)cc1 67205577 GMXBAGFOBOTBLO-UHFFFAOYSA-N 465.531 2.607 0 40 JFAB COc1ccc2c(c1OC)C(=O)N1CCc3c(Br)c(OC)c4c(c3[C@@H]1[C@@H]2O)OCO4 95470466 KXRBFODKEMDLDG-HZPDHXFCSA-N 478.295 2.990 0 40 JFAB COC(=O)[C@H]1[C@@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3cc(Cl)cc(Cl)c3O)c(=O)n12 100146504 LFMORCUBRZHHQC-KDRGXWHZSA-N 491.352 2.871 0 40 JFAB Cc1cc(NC(=O)[C@@H]2[C@@H]3C(=O)N(c4ccccc4C)[C@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@@]2(C)O4)no1 100431616 GDDBZJOHHCIGIG-GHHRIJHVSA-N 478.549 2.890 0 40 JFAB COC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)c2)cc1 102949468 RBGYFOPMODYOLV-RZTYQLBFSA-N 476.485 2.804 0 40 JFAB O=C(CSC(=S)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)N1CCN(c2ccccc2F)CC1 113481314 SDEIZBNEKIDYGN-ROUUACIJSA-N 486.638 2.773 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 222977939 NWTNEDPRNUSQKU-SFHVURJKSA-N 463.575 2.780 0 40 JFAB C[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223122983 UKOHVBXHQFPIHB-SESVDKBCSA-N 453.583 2.702 0 40 JFAB CCOc1ccc(-c2noc(CN(C)S(=O)(=O)c3ccc4c(c3)CCN4C(C)=O)n2)cc1 223619020 LBMXVONRDDSKAN-UHFFFAOYSA-N 456.524 2.865 0 40 JFAB COc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O 224190581 VEXQVIICAAUHJF-FQEVSTJZSA-N 489.638 2.959 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O 224205880 QXXXGEOQVVIUBZ-QHCPKHFHSA-N 487.622 2.907 0 40 JFAB CCOc1cc(CNC(=O)CCCN(c2cccc(OC)c2)S(C)(=O)=O)ccc1OC 225367854 ARXCMZPWPXFVQP-UHFFFAOYSA-N 450.557 2.965 0 40 JFAB CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 225399112 LMCNTUOTFMFPBF-QFIPXVFZSA-N 475.611 2.795 0 40 JFAB CC[C@H](OC(=O)[C@@H]1[C@@H]2C(=O)N(c3cc(C)cc(C)c3)C[C@@]23C=C[C@H]1O3)C(=O)NC1CCCC1 245227909 YLPKDSMBYDEWEI-DTUNTVCMSA-N 452.551 2.970 0 40 JFAB CC(=O)Nc1cccc([C@@H]2CN(Cc3ccc4c(c3)n(C)c(=O)n4C)C[C@]23CCCCC(=O)N3)c1 257217479 CZDKUKRUNJSBDT-WXVAWEFUSA-N 475.593 2.864 0 40 JFAB COc1ccc(C2=NO[C@](C)(C(=O)N3CCC[C@](C(=O)N(C)C)(c4ccccn4)C3)C2)cc1 257327675 XCFYOQUFEYCACL-LOSJGSFVSA-N 450.539 2.622 0 40 JFAB COc1cccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1 408662157 NCNLXOZOZXXFAF-CYELZPNWSA-N 476.529 2.819 0 40 JFAB Cc1cccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(C(C)(C)C)cc3)C2)c1 408663473 YJRZYYRGUIARIK-SFHVURJKSA-N 451.523 2.968 0 40 JFAB Cc1cccc(-n2nnc(C(=O)N(C)CCN(C)C(=O)c3nnn(-c4cccc(C)c4)c3C)c2C)c1 615696132 XJOPSTQNVCYDLB-UHFFFAOYSA-N 486.580 2.926 0 40 JFAB CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3cnc(C)nc3C)CCO2)C1=O 643556334 JJVWJPNIOTWRBP-SANMLTNESA-N 466.582 2.959 0 40 JFAB CC[C@H](C)[C@@H]1NC(=O)C2(CCCCOCCCNC1=O)CCN(Cc1nccs1)CC2 643581742 WNCUSFIKUXJYIJ-ICSRJNTNSA-N 450.649 2.963 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(c3nc(O)c4nnn(Cc5ccc(F)cc5)c4n3)CC2)cc1 6161799 VFDNSNCWMBAKRX-UHFFFAOYSA-N 498.540 2.691 0 40 JFAB COc1ccc(Cn2nnnc2[C@@H](c2cc3cc4c(cc3[nH]c2=O)OCCO4)N2CCCCC2)cc1 6239821 FJKNFMZHIMPFTB-XMMPIXPASA-N 488.548 2.918 0 40 JFAB Cc1ccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)NCc3ccc4c(c3)OCO4)c2)cc1 8897688 LJZNXWYKZVCIKY-UHFFFAOYSA-N 495.557 2.913 0 40 JFAB N#C[C@@H](C(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)c1nc2ccccc2c(=O)[nH]1 9086806 GBYKJOFIVOGYHQ-KRWDZBQOSA-N 455.451 2.790 0 40 JFAB O=C(OCCN1C(=O)c2ccccc2C1=O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O 9258900 ZHHZQZRTTVCDDF-UHFFFAOYSA-N 468.465 2.978 0 40 JFAB COc1ccc(CC[C@]2(C)NC(=O)N(CC(=O)Nc3ccc(N4CCCC4=O)cc3)C2=O)cc1 9512453 RYNRHYSYRVGHKD-VWLOTQADSA-N 464.522 2.704 0 40 JFAB Cc1cccc(-n2c(SCC(=O)Nc3oc(C)c4c(C)n[nH]c(=O)c34)nnc2N2CCOCC2)c1 9609360 UNAWDTPWYVFAKF-UHFFFAOYSA-N 495.565 2.589 0 40 JFAB O=C(NCC[C@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(F)cc1F 9744162 VJFYRWGGUZLNPS-MRXNPFEDSA-N 469.485 2.792 0 40 JFAB CCOC(=O)c1ccc(-n2c(C)cn3c4c(=O)n(CCc5ccccc5)c(=O)n(C)c4nc23)cc1 9829433 JRTUPOCRCYEGCM-UHFFFAOYSA-N 471.517 2.866 0 40 JFAB O=C(COCC(=O)N1CCN(c2ccccc2F)CC1)NCc1cccc(Br)c1 9907318 BSVWXNUYZWSDNT-UHFFFAOYSA-N 464.335 2.570 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)CC1 9951531 NVTHWOVDAYPWBD-UHFFFAOYSA-N 492.561 2.686 0 40 JFAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccncc2)c2ccc(F)cc2)cc1OC 10034882 VYGFPWALFSJGMK-UHFFFAOYSA-N 459.499 2.750 0 40 JFAB COc1cc(CN(C)[C@H](C)C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)ccc1OC(F)F 10142431 HGGMAHCDJFWBNZ-QGZVFWFLSA-N 497.564 2.650 0 40 JFAB CCc1ccc(NC(=O)CSc2nc(-c3ccc(OC)cc3)nc3c2c(=O)n(C)c(=O)n3C)cc1 11758129 PUBZRZVKJTUUKH-UHFFFAOYSA-N 491.573 2.996 0 40 JFAB O=C(c1ccccc1I)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 12778981 XBWWPDSXHKVANI-UHFFFAOYSA-N 474.295 2.577 0 40 JFAB COc1ccc(C(=O)N(C)CC(=O)NCc2ccco2)cc1S(=O)(=O)N1CCCc2ccccc21 13068535 GKTUVLUQSXEXPW-UHFFFAOYSA-N 497.573 2.818 0 40 JFAB COc1ccc(C(=O)N[C@@H](C(=O)NC[C@H](c2ccc(F)cc2)N2CCOCC2)C(C)C)cc1 13137982 XVNCEBYXPBAFFQ-DHIUTWEWSA-N 457.546 2.778 0 40 JFAB COCCN(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCCC1)c1ccc(C)cc1 13507906 ITOHHZYARBLZPR-HSZRJFAPSA-N 455.555 2.983 0 40 JFAB COCCNC(=O)[C@@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1cccc(C(C)=O)c1 13509303 FQBFMVBIYCLAQZ-RUZDIDTESA-N 486.532 2.566 0 40 JFAB COc1ccc(F)cc1S(=O)(=O)N1CCC[C@H](C(=O)N2CCN(c3ccccc3)CC2)C1 13580818 KGZBMNXWZNFWLO-SFHVURJKSA-N 461.559 2.584 0 40 JFAB Cn1c(CCNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1nncs1 13845091 RWFKXCXPUJYXML-UHFFFAOYSA-N 472.383 2.677 0 40 JFAB O=C(CN1C[C@H](C(=O)N2CCOCC2)Oc2ccccc21)Nc1cccc(Br)c1 15047781 JYOCFKMJCGZTAQ-LJQANCHMSA-N 460.328 2.514 0 40 JFAB CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N[C@H]2CCSc3ccc(F)cc32)c1 15199959 WXRTZRNDAYWWEX-IBGZPJMESA-N 479.599 2.880 0 40 JFAB CCN(CC)c1ccc(NC(=O)CSc2nc(C(C)(C)C)nc3c2c(=O)n(C)c(=O)n3C)cc1 15280784 UZIGGXIVKTXQKX-UHFFFAOYSA-N 484.626 2.902 0 40 JFAB Cc1cc(N2CCN([C@H](C)C(=O)Nc3ccc(N4CCOCC4)cc3)CC2)nc(C(C)C)n1 15506681 GDUORTCSRFNSFX-HXUWFJFHSA-N 452.603 2.894 0 40 JFAB Cc1ccc(N2C(=O)[C@@H]3[C@H](Cc4ccc(O)cc4)N[C@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1 15957780 FQQVGIIOMJKENQ-GIRPNKPCSA-N 453.498 2.868 0 40 JFAB biogenic Cc1cc(Cl)ccc1NC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc12 16046450 XGPGYIGNRMCEOP-UHFFFAOYSA-N 461.927 2.763 0 40 JFAB CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccccc1Cl 16248349 SGVBLULWFVNQMP-UHFFFAOYSA-N 471.988 2.529 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(C)S(=O)(=O)c1c(C)cc(C)cc1C 16267476 JGVVGEWVXIXAQH-UHFFFAOYSA-N 464.540 2.675 0 40 JFAB COc1ccc2[nH]c(C(=O)N[C@@H](C)C(=O)N3CCN(Cc4ccccc4)CC3)cc2c1OC 20677361 IGYBTXGQLHXMGT-KRWDZBQOSA-N 450.539 2.648 0 40 JFAB CCC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2ccc3nsnc3c2)CC1 21595745 HWSVSQNRMZWMPY-UHFFFAOYSA-N 454.581 2.877 0 40 JFAB COCCn1c(C)cc(O)c([C@@H](c2ccc(OC)cc2)N2CCN(c3ccccn3)CC2)c1=O 22697593 CSFDABVKRNWYJW-RUZDIDTESA-N 464.566 2.824 0 40 JFAB CC(=O)c1ccc(S(=O)(=O)NCCC(=O)N[C@H](c2ccc(Cl)cc2)c2nccn2C)cc1 22749786 NNRVIADZOYDDQR-OAQYLSRUSA-N 474.970 2.850 0 40 JFAB Cc1nn(C)c(C)c1NC(=O)[C@H](C)Sc1nnc(N2CCOCC2)n1Cc1ccccc1 24175219 PGNWNGPHTDOORS-KRWDZBQOSA-N 455.588 2.633 0 40 JFAB COc1ccccc1N1CCN(C(=O)C2CCN(S(=O)(=O)Cc3ccccc3C)CC2)CC1 24611190 VFYGKCWAKBXQAO-UHFFFAOYSA-N 471.623 2.894 0 40 JFAB NC(=O)N[C@@H](CC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccc(Br)c1 25263272 YJEPVPLPBROBJR-SFHVURJKSA-N 459.344 2.992 0 40 JFAB COc1cc(OC)cc([C@H](NC(=O)CCNS(=O)(=O)c2ccc(C)c(C)c2)c2nccn2C)c1 29130041 CJJOLYXKSLNFNX-QHCPKHFHSA-N 486.594 2.628 0 40 JFAB Cc1c(-c2ccccc2)sc(NC(=O)CCN2C(=O)CCC2=O)c1C(=O)N1CCOCC1 29764927 KJQLPPBWOHAERS-UHFFFAOYSA-N 455.536 2.674 0 40 JFAB O=S(=O)(C1=Cc2ccccc2CC1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 32678999 FDYZOORKYALMEP-UHFFFAOYSA-N 452.985 2.963 0 40 JFAB CCOC(=O)C1=C(COC(=O)C2(S(=O)(=O)c3cc(C)ccc3C)CCCC2)NC(=O)N[C@@H]1CC 32858473 BFXLHNHUIBJBEF-QGZVFWFLSA-N 492.594 2.842 0 40 JFAB Cc1cc(F)ccc1S(=O)(=O)Nc1ccc(C(=O)N2CCC[C@H](C(=O)N3CCOCC3)C2)cc1 32889493 PFJCHBYXCVPBLR-IBGZPJMESA-N 489.569 2.646 0 40 JFAB Cc1ccccc1S(=O)(=O)N1CCN(Cc2cc(=O)n3nc(-c4ccccc4)sc3n2)CC1 41077604 MFRDBXFSFSBXFW-UHFFFAOYSA-N 481.603 2.633 0 40 JFAB COC(=O)C1=C(CN2CCN(c3ccc(C)cc3)CC2)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1 57414507 UAWYYLKADQIIAG-XMMPIXPASA-N 480.565 2.615 0 40 JFAB COC(=O)c1ccccc1NC(=O)Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2sccc21 57426505 XVPVPNRJZGMODC-UHFFFAOYSA-N 467.478 2.837 0 40 JFAB O=C(Nc1ccnn1C[C@H]1CCOC1)c1ccc(C(=O)Nc2ccnn2C[C@H]2CCOC2)cc1 58157589 SMCDNYYJQRVPPL-QZTJIDSGSA-N 464.526 2.657 0 40 JFAB CCS(=O)(=O)c1ccccc1C(=O)N1CCC(C(=O)c2ccc3c(c2)NC(=O)CO3)CC1 58315608 CBUFYVSXWVLECN-UHFFFAOYSA-N 456.520 2.546 0 40 JFAB Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(c3cccc(Cl)c3)CC1)n2Cc1ccc(F)cc1 62293553 BHDOBXQJRIITOP-UHFFFAOYSA-N 482.947 2.586 0 40 JFAB C[C@]1(c2cccc(Br)c2)NC(=O)N(CC(=O)Nc2cccc(N3CCCC3=O)c2)C1=O 89914334 NJVJZHYRHMVSHJ-JOCHJYFZSA-N 485.338 2.982 0 40 JFAB COC(=O)C[C@H](c1cc2ccc(OC)cc2[nH]c1=O)c1c(O)nc2ccc(Cl)cn2c1=O 96115224 QEUAYNYBVYVGIB-CQSZACIVSA-N 455.854 2.599 0 40 JFAB biogenic C[C@@H](C(=O)N1C[C@H](C)C[C@@H](C)C1)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 104209934 DBXDCFUDAUIPSX-ZACQAIPSSA-N 461.550 2.905 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 223979628 YNFTYQASWXFKFR-SFHVURJKSA-N 475.611 2.577 0 40 JFAB COc1ccccc1[C@H](C)NC(=O)CN(c1ccc(I)cc1)S(C)(=O)=O 224402843 WWRZMTQWEHMSJK-ZDUSSCGKSA-N 488.347 2.943 0 40 JFAB COc1ccc(OCCNC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3ccccc3O2)cc1 224515115 NNMZVMVDBGVNNJ-DEOSSOPVSA-N 498.557 2.855 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 224690385 YVMZFIXNFKXJNW-QGZVFWFLSA-N 481.565 2.983 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 225020354 KORINLXLJBRUIK-KRWDZBQOSA-N 479.574 2.544 0 40 JFAB CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 225388184 QQCKMOLPZFAAJW-KRWDZBQOSA-N 466.003 2.886 0 40 JFAB Cc1cc(NC(=O)CCC(=O)N(C[C@@H]2CCCO2)[C@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)no1 245229594 BPHBXBBOURPMFT-CZSZKKDXSA-N 498.580 2.746 0 40 JFAB CNC(=O)[C@H]1CN(C(=O)C2(c3ccc(Cl)cc3)CCOCC2)CCN1Cc1ccccc1 257205768 BAMMSJPZRIBFDM-JOCHJYFZSA-N 455.986 2.847 0 40 JFAB CCOC(=O)COc1ccc(NC(=O)[C@@]23C[C@H]2CN(c2ccc(Cl)cc2)S3(=O)=O)cc1 260828773 DAGCPFXCCIJFAR-LHSJRXKWSA-N 464.927 2.829 0 40 JFAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCN3CCOCC3)ccc2Cl)c(C)c1 408620619 PVCZCVALQXBBDZ-UHFFFAOYSA-N 451.976 2.820 0 40 JFAB Cc1ccccc1NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408654804 BSQJNTCJZFRKGQ-ZGJXEWGXSA-N 458.514 2.895 0 40 JFAB CN(Cc1nnc(-c2ccccc2)o1)C(=O)CN(C)S(=O)(=O)c1ccc(Br)cc1 408713883 BXGXYTOJPFORLF-UHFFFAOYSA-N 479.356 2.778 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(O)c3)c(=O)n2[C@H]1c1cccc(OC)c1OCC 408908366 RQDTTWZRXAZVCC-FGGAIWKESA-N 494.569 2.911 0 40 JFAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)Cc2ccc(F)cc2)cc1 409055173 DEQWUHUPZNPFIH-UHFFFAOYSA-N 491.566 2.611 0 40 JFAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCC(=O)O)c(OC)c3)C2=O)cc1 409153669 IQNSKEJMRASDHE-VCHYOVAHSA-N 472.475 2.842 0 40 JFAB CC[C@@H](C)[C@H](NC(=O)CNC(=O)Cc1c(C)c2cc3c(C)c(C)oc3cc2oc1=O)C(=O)O 2125864 PEBXWDNMPRUNCE-XFNZEKPQSA-N 456.495 2.739 0 40 JFAB biogenic COc1cc(OC)c2c(C)c(CC(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)c(=O)oc2c1 2160926 DYDCOOFYHUGLHY-LJQANCHMSA-N 480.473 2.660 0 40 JFAB biogenic CCNC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)c2c(C)n(C)n(-c3ccccc3)c2=O)c1 3254435 OSDKHQXXZGLJSH-UHFFFAOYSA-N 462.959 2.713 0 40 JFAB COCC(=O)Nc1nc2c(s1)C[C@H]1[C@@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)Nc1nccs1 4222474 BLYDVMWCEBPUAR-DPNDITPXSA-N 494.639 2.629 0 40 JFAB biogenic,in-vitro COc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3)[C@@H](C)C(=O)NCCC(C)C)n2)cc1OC 6134344 YVWTWDIJVURTHG-IBGZPJMESA-N 494.596 2.937 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@H](c3nc(O)c4nnn(Cc5ccc(F)cc5)c4n3)C2)cc1 6161909 RRROEPPWOUXIQU-INIZCTEOSA-N 498.540 2.691 0 40 JFAB COc1ccc(Br)c(C(=O)Nc2cc3c(cc2N2CCOCC2)n(C)c(=O)n3C)c1 8594622 NFMUWHGBDIPISU-UHFFFAOYSA-N 475.343 2.737 0 40 JFAB CCOc1ccccc1C(=O)N(Cc1cc(OC)c(OC)c(OC)c1)[C@@H]1CCS(=O)(=O)C1 8612558 ALAMFXVNDXIDEZ-QGZVFWFLSA-N 463.552 2.941 0 40 JFAB CCCCc1ccc(N2C(=O)[C@@H]3[C@H](CCC(=O)O)N[C@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1 8789135 RAPONIKUAJLLNV-IYCJUYGXSA-N 461.518 2.819 0 40 JFAB biogenic CN(Cc1ccccc1N1CCOCC1)C(=O)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1 9220932 KLRJWUZOSOUICX-IBGZPJMESA-N 463.625 2.644 0 40 JFAB O=C(c1ccc(Cl)cc1Cl)N(CCS(=O)(=O)N1CCOCC1)Cc1ccccn1 9340281 RVEVRDFHPZMFGS-UHFFFAOYSA-N 458.367 2.693 0 40 JFAB C[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)NC[C@H]2CCCO2)c1)c1ccc(-n2cncn2)cc1 9460355 GNEFXEREIDNNHC-DNVCBOLYSA-N 489.985 2.869 0 40 JFAB CCOc1ccccc1N1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)CC1 9613526 GKRSZCDFHNDFFC-UHFFFAOYSA-N 481.640 2.627 0 40 JFAB Cc1cccc(Cn2c3c(=O)n(C)c(=O)n(C)c3n3c(-c4ccc(Br)cc4)nnc23)c1 10968679 BBRXVGJXCNJZFF-UHFFFAOYSA-N 479.338 2.868 0 40 JFAB COc1ccc(CC(=O)Nc2ccccc2OC(F)(F)F)cc1S(=O)(=O)N1CCOCC1 12790793 NDERSWABLVALEC-UHFFFAOYSA-N 474.457 2.796 0 40 JFAB CCOc1ccc(S(=O)(=O)NCCC(=O)NCCc2ccc(OCC)c(OCC)c2)cc1 12905964 XFLPEURWWKCHKA-UHFFFAOYSA-N 464.584 2.910 0 40 JFAB CC(C)[C@H](c1nnnn1C1CCCCC1)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 13498796 XQQCAIGGOIFSIE-HSZRJFAPSA-N 482.585 2.983 0 40 JFAB CC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3[C@@H]3C=CC=NN32)cc1 15974937 GZBMHJWVHBUUCC-BQJUDKOJSA-N 463.877 2.862 0 40 JFAB Cc1cccc(N2CCN(C(=O)COc3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)c1C 16350074 CMPYPUWDGKPRCT-UHFFFAOYSA-N 457.596 2.816 0 40 JFAB Cc1ccc(NC(=O)CSc2nnc(NC(=O)CN3C(=O)NC4(CCCC4)C3=O)s2)c(C)c1 16694304 YRLXZAMHWHYNNI-UHFFFAOYSA-N 488.595 2.689 0 40 JFAB Cc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2ccc(Cl)cc2)c1 17135574 IZUYKVKJTXGOFQ-UHFFFAOYSA-N 482.953 2.927 0 40 JFAB CCOc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2cccc(C)c2)cc1 17315192 SZVPZDUNMBFUOI-UHFFFAOYSA-N 492.561 2.673 0 40 JFAB O=C(Nc1ccc(N2CCOCC2)cc1)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 19077182 PIOUDUSRNWSZCI-UHFFFAOYSA-N 487.607 2.567 0 40 JFAB Cc1cccc2cc([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4ccccc4)CC3)c(=O)[nH]c12 19236451 UOMQZLMCOTXXLW-RDGATRHJSA-N 485.592 2.914 0 40 JFAB CCN(CC(=O)N1CCN(c2ccccc2F)CC1)S(=O)(=O)c1ccc(OC)c(Cl)c1 19930270 SKLHRFYNNJNZFW-UHFFFAOYSA-N 469.966 2.847 0 40 JFAB COc1ccc(CN(C)C(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1OC 20491441 ZJAUTOQEOXBXEV-IBGZPJMESA-N 454.932 2.543 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1)[C@@H]1COc2ccc(Cl)cc2C1 23995920 AAAXHHJSVPEQOB-SFHVURJKSA-N 494.013 2.530 0 40 JFAB COc1ccc(/C=C/C(=O)N[C@H](C)C(=O)N(Cc2nc3ccccc3c(=O)[nH]2)C[C@@H]2CCCO2)cc1 32983185 ZJGPARQWAKBIFM-LRUZSVJFSA-N 490.560 2.657 0 40 JFAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)c(O[C@@H](C)C(=O)O)c([N+](=O)[O-])c3)C2=O)o1 35104111 DDLLAZJOSVRKSB-FVNYMESBSA-N 493.812 2.573 0 40 JFAB O=C(CSc1nnc2n(C[C@@H]3CCCO3)c(=O)c3sccc3n12)N1CCc2ccccc2C1 35532568 RSEPZZZASWZMKS-KRWDZBQOSA-N 481.603 2.962 0 40 JFAB COc1ccc(OC)c(NC(=O)[C@H](C)OC(=O)CN2C(=O)N[C@]3(C[C@H](C)CC(C)(C)C3)C2=O)c1 36384558 WOTHHPMPVIWHGL-IYPVNNRCSA-N 475.542 2.711 0 40 JFAB CCOc1ccc(-c2noc(Cn3cnc4c(nnn4Cc4cccc(C)c4)c3=O)n2)cc1OC 44166543 BUQRGNVTGKEUFB-UHFFFAOYSA-N 473.493 2.850 0 40 JFAB O=C(NC[C@H](O)COc1ccc(C(F)(F)F)cc1)c1ccc(=O)n(CCOc2ccccc2)n1 48354633 OKZNQVZBIGXYJS-KRWDZBQOSA-N 477.439 2.511 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)/N=c2\sccn2Cc2ccccc2)CC1 105113713 OPULMCXLMDSQIS-DQRAZIAOSA-N 460.581 2.731 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 222865477 UQKXUBRWFFEJMT-SFHVURJKSA-N 483.590 2.632 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O 222992785 KSZGAYDKJHXDEL-JOCHJYFZSA-N 473.595 2.517 0 40 JFAB COc1ccc(S(=O)(=O)N(C)CC(=O)NCCOc2ccccc2C(C)(C)C)cc1OC 223739168 CVLXFPJSEZXJJQ-UHFFFAOYSA-N 464.584 2.817 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 224025130 BPKYVYFSCPOPHX-LJQANCHMSA-N 475.611 2.631 0 40 JFAB C[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 224103426 QRESWCGJCBQLRU-AJSBUHFISA-N 465.594 2.846 0 40 JFAB CCOc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@H](C)C(=O)NC)S(C)(=O)=O 260858280 MSXZNFBHTJVWAE-MRXNPFEDSA-N 482.002 2.668 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccccc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 408867921 MNWOIBWGTHIGCZ-FBHQFGEZSA-N 479.558 2.837 0 40 JFAB COC(=O)C[C@@H](c1oc(CN2CCc3ccccc3C2)cc(=O)c1O)c1cnn2cccnc12 524730809 YBQBAWXIPMYCMX-LJQANCHMSA-N 460.490 2.641 0 40 JFAB biogenic O=C(c1cnn2ccccc12)N1CCO[C@@]2(C1)C(=O)N(Cc1cccnc1)C[C@@H]2c1ccccc1 1565555481 BFAXFYFUYALFBM-YIXXDRMTSA-N 467.529 2.767 0 40 JFAB COc1cccc(-n2c(S)nc(=O)c([C@@H]3c4c(cc5c(c4OC)OCO5)CCN3C)c2O)c1 1321472 RMEMIVLPAKLYAY-SFHVURJKSA-N 469.519 2.550 0 40 JFAB biogenic CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)c1 3263280 LTMUJURAJGKPDP-UHFFFAOYSA-N 468.915 2.895 0 40 JFAB CCn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1 6878278 UDKNHABRVMXMKO-UHFFFAOYSA-N 493.655 2.527 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccco3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1 8438700 KPOBWVWPQQTIOH-FNGUVFISSA-N 468.531 2.799 0 40 JFAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3nn(-c4ccccc4)ccc3=O)cc2)n1 9129663 PXLLWXKFTKHIJI-UHFFFAOYSA-N 476.518 2.692 0 40 JFAB O=C(COC(=O)C1(NS(=O)(=O)c2ccc(Cl)cc2)CCCCC1)NCc1ccco1 9253132 IEJNNRDIAQNCRC-UHFFFAOYSA-N 454.932 2.774 0 40 JFAB NS(=O)(=O)c1cccc(NC(=O)CSc2nnc(-c3ccncc3)n2Cc2ccccc2)c1 9492012 SGXHBJCFHJWLIU-UHFFFAOYSA-N 480.575 2.767 0 40 JFAB COc1ccc(/C=C/C(=O)N[C@@H](CCSC)C(=O)OCC(=O)NCc2ccccc2)cc1 9509846 VNHIMBWIZSERRQ-BGVYSJOJSA-N 456.564 2.806 0 40 JFAB CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c1 9666605 DQKDXSWZUWMKFJ-UHFFFAOYSA-N 465.597 2.754 0 40 JFAB CC(C)=CC(=O)Nc1scc(-c2ccccc2)c1C(=O)OCC(=O)N[C@H]1CCS(=O)(=O)C1 9683520 ZRYGVSNPTXENOY-INIZCTEOSA-N 476.576 2.780 0 40 JFAB CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccccc1)C(=O)Nc1ccc(N2CCCCCC2)cc1 9835044 IXRZDQZUGAJYAJ-QFIPXVFZSA-N 493.651 2.787 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCc2ccc(Br)cc2F)cc1 9981528 LGZNDADTALHUFA-UHFFFAOYSA-N 459.293 2.568 0 40 JFAB C[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)O[C@H](C)C(=O)Nc1nc(-c2ccccc2)cs1 9988118 IEBGZTUTUVWWSJ-ZIAGYGMSSA-N 484.559 2.808 0 40 JFAB CN(C)CCCNC(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1 10111355 QHEMVNZPIDNPSI-UHFFFAOYSA-N 454.390 2.712 0 40 JFAB COc1cc(Cl)c(NCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)cc1OC 11102142 OGCWOIBWMUKKOW-UHFFFAOYSA-N 494.013 2.791 0 40 JFAB CCN(CC)CCn1c(NC(=O)CNC(=O)c2ccc(OC)c(OC)c2)nc2ccccc21 11557441 BXCOHDKVBJNNPT-UHFFFAOYSA-N 453.543 2.764 0 40 JFAB COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)Nc2ccccc2I)c1 12508153 UJUKXVFGSCVIKB-UHFFFAOYSA-N 475.260 2.665 0 40 JFAB CS(=O)(=O)Nc1cccc(C(=O)OCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1 12520967 HLNSTQDCCMLGQG-UHFFFAOYSA-N 485.484 2.583 0 40 JFAB CC(=O)c1ccc(N2CCN(CC(=O)N3CCN(Cc4ccccc4F)CC3)CC2)c(F)c1 12563078 USSXBLGHJGASLC-UHFFFAOYSA-N 456.537 2.634 0 40 JFAB O=C(O[C@H](C(=O)N1CCOCC1)c1ccccc1)C1CCN(C(=O)c2ccc(F)cc2)CC1 12746839 SGKVLXNVZSBNFM-QFIPXVFZSA-N 454.498 2.821 0 40 JFAB CC(C)[C@@H](NCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccc2c(c1)OCCO2 12752689 YCCUXMLSFBKMJR-AREMUKBSSA-N 467.566 2.818 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)cc1 12892696 BIMBFJUICTZVIW-UHFFFAOYSA-N 491.635 2.819 0 40 JFAB O=C(CNS(=O)(=O)c1ccc2c(c1)OCCCO2)Nc1ccc2c(c1)OC1(CCCC1)O2 12936344 ISRPZIVVUVYGRK-UHFFFAOYSA-N 460.508 2.806 0 40 JFAB Cc1nc(COc2ccc(C(=O)N3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)cc2)no1 12986165 NMPDGSJRMGSFAG-LFIBNONCSA-N 468.535 2.716 0 40 JFAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)N3CCN(C(=O)c4ccco4)CC3)cc2)C1 13069997 QBVJTVKBZXBXQM-HDICACEKSA-N 459.568 2.544 0 40 JFAB COc1ccc(CC[C@@]2(C)NC(=O)N([C@@H](C)C(=O)Nc3ccc4c(c3)OCCO4)C2=O)cc1 13163581 ITVRTVARMVKLIP-IZHWHUGBSA-N 453.495 2.737 0 40 JFAB COc1cccc(CN(C[C@H]2CCCO2)S(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1 13454361 LOKRFUAQQQXPNV-OAQYLSRUSA-N 494.635 2.850 0 40 JFAB CCc1ccc([C@@H](C(=O)NCCOC)N(C[C@@H]2CCCO2)C(=O)Cn2nnc3ccccc32)cc1 13509128 ZXGUTALSAPOHNB-OFVILXPXSA-N 479.581 2.505 0 40 JFAB C[C@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCC[C@@H](c3nc4ccccc4s3)C2)C1=O 14129492 SBFCICLPBDGNOB-VOIUYBSRSA-N 463.563 2.974 0 40 JFAB Cc1ccc(-n2nnc3c(N4CCN(S(=O)(=O)c5ccc(C)cc5C)CC4)ncnc32)cc1 15884131 RTNAZJDMPGFKEB-UHFFFAOYSA-N 463.567 2.647 0 40 JFAB O=C(N[C@H](CN1CCOCC1)c1ccccc1)c1cccc(S(=O)(=O)N2CCCCC2)c1 16830290 LHUQXSPGHCBBHA-HSZRJFAPSA-N 457.596 2.665 0 40 JFAB COc1ccc2[nH]c3c(c2c1)CCN[C@@H]3c1c(O)n(C)c(=O)n(-c2ccc(Cl)cc2)c1=O 20757636 KGDWFYUNNWPERP-HXUWFJFHSA-N 452.898 2.620 0 40 JFAB biogenic COCc1ccccc1CNC(=O)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1 23132562 WJFNOWLXSBMUPV-UHFFFAOYSA-N 468.531 2.970 0 40 JFAB CN(CC(=O)N1CCN(Cc2ccccc2)CC1)C(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12 23956514 XPTYOXOXQYTPIF-UHFFFAOYSA-N 495.583 2.802 0 40 JFAB CCOc1ccc(CN2CCN(C(=O)c3ccc(S(=O)(=O)NC[C@H]4CCCO4)cc3)CC2)cc1 23989876 QHYCKMMFYAYZSL-HSZRJFAPSA-N 487.622 2.501 0 40 JFAB COc1ccnc(N2CCC(C(=O)O[C@H](C(=O)N[C@H]3CCOc4ccccc43)C(C)C)CC2)n1 31180643 TWFIIPNVJIVOEL-UGKGYDQZSA-N 468.554 2.909 0 40 JFAB C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@H]4C[C@@H](O)[C@@]5(O)C[C@@H](O)[C@H](O)C[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 38140891 JASYOPOIUHUBJK-FKBQNGPVSA-N 464.643 2.850 0 40 JFAB biogenic Cc1ccc(NC(=O)CN(C)C(=O)COC(=O)[C@H]2CCCN(C(=O)c3cccs3)C2)cc1 40059654 RCBFRWMJRYFHPL-KRWDZBQOSA-N 457.552 2.549 0 40 JFAB COc1cc(Br)c(S(=O)(=O)Nc2cccc(OCCn3cncn3)c2)cc1OC 40150887 ILKOFABSVKRFNS-UHFFFAOYSA-N 483.344 2.938 0 40 JFAB CC(C)c1ccc(NC(=O)Cn2nc3c(N4CCN(c5ccccc5)CC4)nccn3c2=O)cc1 49400057 YWADFZQDBXMWEL-UHFFFAOYSA-N 471.565 2.980 0 40 JFAB CC(=O)Nc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4[C@@H](C)CCC[C@@H]4C)[nH]c(=O)c32)cc1 59816837 RKQHXCRYWBNWQF-GDZNZVCISA-N 452.515 2.560 0 40 JFAB O=C(CN1CCN(c2ccc(O)cc2)CC1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 59896600 WGUHNRWZOYTWHC-UHFFFAOYSA-N 493.029 2.981 0 40 JFAB COc1ccc(CCNC(=O)Cn2c(-c3ccc(Cl)cc3)nc(C)c(CCO)c2=O)cc1OC 67300473 PBFLNSJGXPXXKI-UHFFFAOYSA-N 485.968 2.783 0 40 JFAB CCOC(=O)C1=NN(c2ccccc2OC)[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12 100909525 CCFBMADYEMOMBJ-SJLPKXTDSA-N 472.295 2.755 0 40 JFAB COc1cc(OC)cc(N2C(=O)[C@@H]3[C@@H](N=NN3Cc3nc(-c4ccc(Cl)cc4)no3)C2=O)c1 101262483 QYTJKXNYABOYMD-MSOLQXFVSA-N 468.857 2.901 0 40 JFAB Cc1ccccc1-n1c(SCC(=O)N2CCOCC2)nc(=O)c(Cc2ccccc2)c1O 101793843 WFYJBQRTOSXENE-UHFFFAOYSA-N 451.548 2.788 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 222605884 MVHXQWOCXKEJML-QGZVFWFLSA-N 471.554 2.908 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 222981472 DWBLVIZEYXJWLD-QFIPXVFZSA-N 459.612 2.931 0 40 JFAB CCNC(=O)c1cc(S(=O)(=O)N(C)Cc2nc(-c3ccc(OCC)cc3)no2)ccc1OC 223598956 IUZCZNCSWJTBOU-UHFFFAOYSA-N 474.539 2.714 0 40 JFAB COc1cccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1 224291235 XIPBYGJHNVWCRI-SFHVURJKSA-N 493.601 2.790 0 40 JFAB CCS(=O)(=O)N1CCC[C@@H](C(=O)N2CCS/C2=C/c2nc(-c3ccccc3F)no2)C1 225241215 NPIDCKPNAMKIAR-CRRKTRLDSA-N 466.560 2.811 0 40 JFAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 225267847 RIZYWIWBOOXWAS-HXUWFJFHSA-N 493.601 2.934 0 40 JFAB COc1ccc(S(=O)(=O)Nc2nnc(SCC(C)C)s2)cc1N1C(=O)CCC1=O 225877590 NEXFKYBVRMUPTR-UHFFFAOYSA-N 456.571 2.749 0 40 JFAB O=C(Cc1ccccn1)N[C@@H]1C[C@@H](Oc2cccc(F)c2)[C@H](O)[C@H]1N1CCc2ccccc2C1 257244351 IKXZICBQMJMORH-KAHCWPQKSA-N 461.537 2.887 0 40 JFAB Cc1cn([C@@H]2CN(C(=O)CCCn3c(C(C)C)nc4ccccc43)CC[C@@]2(C)O)c(=O)nc1O 257289918 QAUMJPHJRVPESE-CJFMBICVSA-N 467.570 2.735 0 40 JFAB COc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)c2)c(OC)c1 408667488 UERFVWICRWMMID-KDURUIRLSA-N 464.474 2.955 0 40 JFAB CCCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(C(=O)OC)cc3)CC2=O)cc1 408672418 WLVJBFSCZYBPQN-LJQANCHMSA-N 496.516 2.965 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(=O)O)cc3)c(=O)n2[C@@H]1c1ccc(C)cc1 408829389 NUYYGOXYPOBAMK-UBXANZILSA-N 462.527 2.805 0 40 JFAB CC1(C)NC(=O)N(CCOc2ccc(CN3CCC[C@@](O)(COc4ccccc4)C3)cc2)C1=O 585278827 AHBQMLGXPUDORP-SANMLTNESA-N 467.566 2.802 0 40 JFAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)N3CCN(C(=O)c4ccco4)CC3)n2N)cc1 3297449 UEPXGHAUSJBXKG-UHFFFAOYSA-N 468.583 2.626 0 40 JFAB Cc1cc(NC(=O)[C@H]2[C@H]3C(=O)N(CCC(C)C)[C@H](C(=O)NCc4ccccc4)[C@@]34C=C[C@]2(C)O4)no1 4354205 KTRDUBAGADPKCC-HGSCEYFZSA-N 492.576 2.825 0 40 JFAB O=C(OC[C@@H]1O[C@H](c2ccccc2)O[C@@H]([C@H](O)COC(=O)c2ccccc2)[C@H]1O)c1ccccc1 5732578 PBDQBYAPPGCVBX-GKPVTSGTSA-N 478.497 2.905 0 40 JFAB C[C@H](Sc1ncc(-c2ccc(Br)cc2)[nH]1)C(=O)N(C)[C@H]1CCS(=O)(=O)C1 8720229 PWPKOFBXHVZUEQ-FZMZJTMJSA-N 458.403 2.965 0 40 JFAB C[C@H](Sc1nnc(-c2ccc(F)cc2)n1N)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 8723908 XFDFDKKYVBAIAP-AWEZNQCLSA-N 490.586 2.702 0 40 JFAB COc1ccc(CN(C)S(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)cc1OC 9224682 JWHFIBSTOAAAMV-UHFFFAOYSA-N 462.553 2.937 0 40 JFAB O=C(CSc1nc2ccccc2c(=O)n1CCC1=CCCCC1)N[C@@H]1CCS(=O)(=O)C1 9253412 PUCAUMWMLYHJIV-QGZVFWFLSA-N 461.609 2.682 0 40 JFAB COc1ccc(Cl)cc1NC(=O)COC(=O)CCS(=O)(=O)c1ccc(NC(C)=O)cc1 9525820 DCLASAAYUDIWHL-UHFFFAOYSA-N 468.915 2.653 0 40 JFAB O=C(NCCCc1ccccc1)C(=O)NC[C@@H](c1ccco1)S(=O)(=O)c1ccc(F)cc1 9740256 ZYCDALMUPVDHOB-NRFANRHFSA-N 458.511 2.799 0 40 JFAB CC(C)(C)NC(=O)[C@H]1N(c2ccccc2)C(=O)[C@H]2[C@@H](C(=O)NCc3cccs3)[C@H]3C=C[C@]21O3 12642689 WBERAOVVTLXGMQ-DFMTZNLUSA-N 465.575 2.634 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(C(=O)COc3cc(Cl)cc(Cl)c3)CC2)cc1 12757951 KBKQQFZSVAFLKW-UHFFFAOYSA-N 459.351 2.914 0 40 JFAB CCN(Cc1ccc2c(c1)OCCO2)C(=O)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1 12793724 HGWCWDVXFOBQBC-SFHVURJKSA-N 469.563 2.667 0 40 JFAB CC[C@H](C)[C@H](NC(=O)C1CCN(C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)CC1)C(=O)O 12862671 KUXTWQJTGJXYNM-SZMVWBNQSA-N 455.596 2.780 0 40 JFAB biogenic CN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C(=O)Nc1ccc(I)cc1 12890815 HZSSZGBYLJHCGY-LJQANCHMSA-N 461.259 2.839 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(N4CCOCC4)cc3)c2)C[C@@H](C)O1 13029309 SSVFPXHLCFJVKP-HDICACEKSA-N 459.568 2.573 0 40 JFAB Cc1sc2nc(CN3CCN(C(=O)[C@H](NC(=O)c4ccc(F)cc4)C(C)C)CC3)[nH]c(=O)c2c1C 13113216 UYWFFCWSDBYVGY-OAQYLSRUSA-N 499.612 2.839 0 40 JFAB CCn1c(SCC(=O)N[C@@H](c2ccc3c(c2)OCCCO3)C(C)C)nnc1N1CCOCC1 14110616 RGDVBBNRJFQUKG-OAQYLSRUSA-N 475.615 2.902 0 40 JFAB CC[C@@]1(c2ccc(OC)cc2)NC(=O)N(CC(=O)Nc2ccc(N3CCCC3=O)cc2)C1=O 14163882 NZJFFXLUWVAAKK-DEOSSOPVSA-N 450.495 2.618 0 40 JFAB CCOC(=O)c1ccc(NC(=O)CCn2c(=O)oc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 14250310 DRHHKLVVTALFBZ-UHFFFAOYSA-N 487.534 2.585 0 40 JFAB Cc1cnc(C(=O)N(CCC2=CCCCC2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cn1 14697656 HSNIXHXARUNMDV-UHFFFAOYSA-N 460.538 2.803 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc4c(cc3C)OCO4)c(=O)n2[C@H]1c1ccc(OC)cc1 16682415 AFTJTDQYCCAJIH-NWKGEQBZSA-N 492.553 2.844 0 40 JFAB Cc1c([C@H]2c3ccccc3C(=O)N2CC(=O)NCCCN2CCOCC2)c2ccccc2n1C 19991929 ZZDGHEXPLKLZLY-AREMUKBSSA-N 460.578 2.870 0 40 JFAB CC1CCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccc(Br)cc2)CC(=O)N3)CC1 22610080 ZZXJHPISLQKZSL-AWEZNQCLSA-N 460.332 2.833 0 40 JFAB CC(C)CCn1c(CN2CCN(Cc3ccco3)CC2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 22783389 JAOBMYUQSYNLSW-UHFFFAOYSA-N 490.608 2.892 0 40 JFAB Cc1ccc([C@@H](CN2CCOCC2)NC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1 23955572 LYQQCBSODYRCMP-XMMPIXPASA-N 483.590 2.870 0 40 JFAB O=C(c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1)N1CCN(Cc2ccsc2)CC1 24714999 XLIKYSFZVYNBAP-UHFFFAOYSA-N 497.602 2.677 0 40 JFAB COc1ccc([C@@H](c2c(N)n(CC(C)C)c(=O)[nH]c2=O)N2CCN(c3ccccc3)CC2)cc1 25778072 MDXLUAMCAFWFFU-QHCPKHFHSA-N 463.582 2.695 0 40 JFAB O=C(COc1ccc(-n2cnnn2)cc1)Nc1nnc(SCC(=O)c2ccccc2)s1 27794501 SNUMBABIGHRFAS-UHFFFAOYSA-N 453.509 2.506 0 40 JFAB COc1cc(C)c(S(=O)(=O)NNC(=O)c2ccc(Cn3nnc(-c4ccccc4)n3)cc2)c(C)c1 29046734 DUEMCTJLQWPDFT-UHFFFAOYSA-N 492.561 2.637 0 40 JFAB O=C(Nc1ccc(-c2nnnn2C2CC2)cc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 30820088 ZOFMLSQVEOICPA-UHFFFAOYSA-N 488.957 2.602 0 40 JFAB CN(c1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)c1)S(C)(=O)=O 30860934 CNAGZSSIHYDAQP-HXUWFJFHSA-N 493.651 2.696 0 40 JFAB COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 32966595 YETWUYLIMXRTEK-CQSZACIVSA-N 473.913 2.570 0 40 JFAB COc1cccc(N(CC(=O)NCc2ccc(F)cc2)C(=O)CN2C(=O)COc3ccccc32)c1 35312759 QJQMGZGFOKMNRD-UHFFFAOYSA-N 477.492 2.909 0 40 JFAB COc1cc(OC)c(N2C[C@H](C(=O)N[C@H](C)c3ccc(NS(C)(=O)=O)cc3)CC2=O)cc1Cl 36394296 LVHZUXRQWOCRLD-UKRRQHHQSA-N 495.985 2.959 0 40 JFAB CCN1C(=O)/C(=C/c2cn(CC(=O)NCCCOC)c3ccc(Br)cc23)N(C)C1=S 39556418 KFXYEKADMBDLEJ-ZDLGFXPLSA-N 493.427 2.976 0 40 JFAB COc1cc(OC)cc(C(=O)N[C@@H](C(=O)NCc2cccc(OCCN(C)C)c2)C(C)C)c1 40151659 WFMMNHVECBUBIE-HSZRJFAPSA-N 457.571 2.715 0 40 JFAB COc1cc2c(cc1OC)CN(Cc1cc(=O)c(OCC(=O)NCc3ccccc3)co1)CC2 49543531 HDEDYDXJERRESA-UHFFFAOYSA-N 464.518 2.911 0 40 JFAB biogenic CCOC(=O)C1=C(CN2CCC(N3CCCCC3)CC2)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1 57414520 XXRMFDNFIQNRJU-XMMPIXPASA-N 486.613 2.825 0 40 JFAB Cc1ccc(-c2noc(CN3CCN(C(=O)[C@H]4CCCN(Cc5cccnc5)C4)CC3)n2)cc1 57992518 YTTHKYZQONEUTJ-QHCPKHFHSA-N 460.582 2.996 0 40 JFAB Cc1cccc(OC(F)F)c1NCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 58304662 TXYTZDHJUCILRE-UHFFFAOYSA-N 455.483 2.668 0 40 JFAB CCn1nc(C)c2c1c(=O)n(CCc1ccccc1)c(=O)n2CC(=O)Nc1ccc(F)cc1F 64817605 YBJHGDPXGCAJMP-UHFFFAOYSA-N 467.476 2.848 0 40 JFAB COC(=O)c1ccc(NC(=O)Cn2c(=O)n(CCc3cccs3)c(=O)c3sccc32)cc1 67218694 QNHSJYJVFZGWKJ-UHFFFAOYSA-N 469.544 2.954 0 40 JFAB Cc1cc(C(F)(F)F)n2nc([C@@H]3CCN(C(=O)[C@@H](CO)NC(=O)OCc4ccccc4)C3)cc2n1 72341310 CFOJGDXWFCCMFZ-SJLPKXTDSA-N 491.470 2.660 0 40 JFAB O=C(COC(=O)c1ccccc1OC(F)F)Nc1cccc(S(=O)(=O)N2CCCC2)c1 89813103 JYRBHWLAEAEDED-UHFFFAOYSA-N 454.451 2.868 0 40 JFAB CCOc1ccc(C(=O)N2CCN(C(=O)c3nnn4c3CO[C@@H](c3ccccc3)C4)CC2)cc1 97943467 QQKANERFENSKGC-JOCHJYFZSA-N 461.522 2.547 0 40 JFAB COCCn1/c(=N/C(=O)c2ccc(Br)cc2)sc2cc(S(N)(=O)=O)ccc21 100872891 JIMZZYHTLLPXOR-JZJYNLBNSA-N 470.370 2.500 0 40 JFAB CSCC[C@@H](C(=O)O[C@@H](C)C(=O)c1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C1=O 101220461 IPHORCMKDDWGJP-UCIZGGALSA-N 453.560 2.976 0 40 JFAB O=C(CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 102399732 ABGJAIFFDGQZHK-IRXDYDNUSA-N 479.986 2.794 0 40 JFAB CCOc1ccccc1NC(=O)CSc1nnc([C@H](CO)NC(=O)c2ccc(OC)cc2)n1CC 107783997 XXJSKDVINRRDGA-IBGZPJMESA-N 499.593 2.900 0 40 JFAB CC(=O)O[C@@H]1[C@H](c2ccc(=O)oc2)[C@@]2(C)CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C)[C@@]23O[C@H]13 118914413 KBKUJJFDSHBPPA-BVJBAGOWSA-N 458.551 2.915 0 40 JFAB in-vitro CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 222618212 NDCPDKBECBZNBJ-INIZCTEOSA-N 467.538 2.674 0 40 JFAB CC(C)(C)C(=O)Nc1nnc(S(=O)(=O)Nc2ccccc2C(=O)NCc2cccnc2)s1 224441032 PVDUOYGBRLXSOG-UHFFFAOYSA-N 474.568 2.649 0 40 JFAB COc1ccc(N([C@@H](C)C(=O)NCc2ccc(CN3CCCC3)cc2)S(C)(=O)=O)cc1OC 224508575 UFSYWKCLEKKFFA-SFHVURJKSA-N 475.611 2.771 0 40 JFAB O=C(C[C@@]1(COc2ccc(Cl)cc2)CN(Cc2nccs2)CCO1)N1CCOCC1 257221732 DQGZKHZWRYKURR-NRFANRHFSA-N 451.976 2.695 0 40 JFAB COc1ccc(C)cc1NC(=O)CN1C[C@]2(NC(C)=O)CN(C(C)=O)CC[C@@H]2[C@H]1c1ccccc1 257318679 VOYZZHUURVXADY-GDKKVTFASA-N 478.593 2.742 0 40 JFAB CS(=O)(=O)N(CCCC(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1)c1ccccc1F 260790562 GWOZHODHPGNSAR-QGZVFWFLSA-N 477.558 2.919 0 40 JFAB CCOc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1NC(=O)c1ccccc1F 408556317 HPJPLJCTZORRJA-UHFFFAOYSA-N 493.538 2.925 0 40 JFAB CCOC(=O)Nc1cc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)ccc1OCC 408585976 LYNQNZDRHYNTKC-UHFFFAOYSA-N 491.566 2.889 0 40 JFAB Cc1c(Br)ccc(NC(=O)COC(=O)[C@@H](C)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1C 408667462 UBGAPQXZNNXNAC-AFGWGNBWSA-N 475.339 2.743 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccncc3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1 409032258 BXQCDSIGPHOGEX-VZIOXZNFSA-N 493.585 2.989 0 40 JFAB COC(=O)c1cccc(NC(=O)Cn2nc(CNC(=O)c3ccccc3C)n(C)c2=S)c1 409167610 JJAQIGDYZHMUJV-UHFFFAOYSA-N 453.524 2.615 0 40 JFAB Cc1ncnc(C(=O)N2CCO[C@@]3(C2)C(=O)N(Cc2cccnc2)C[C@H]3c2ccccc2)c1C 1565556580 WGENPLDKWBALOS-BKMJKUGQSA-N 457.534 2.526 0 40 JFAB O=S(=O)(NC[C@@H]1CCCO1)c1ccc(S(=O)(=O)N(Cc2ccccn2)Cc2ccco2)cc1 933783 AEIPFULGAXOUHS-IBGZPJMESA-N 491.591 2.523 0 40 JFAB COc1cc(C(=O)NCC(=O)OCC(=O)Nc2ccc(Cl)cc2C)cc(OC)c1OC 1778993 XSBSNYAOKNCJTA-UHFFFAOYSA-N 450.875 2.586 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)Cn3cc(C(F)(F)F)cc(Cl)c3=O)CC2)c(C)c1 2623813 SBPDZRRMGHDWKR-UHFFFAOYSA-N 491.919 2.670 0 40 JFAB COc1cc2c(cc1OC)CN([C@@H](C)C(=O)Nc1ccc(S(=O)(=O)N3CCCC3)cc1)CC2 2653722 GPHJORXVBFYYKG-KRWDZBQOSA-N 473.595 2.874 0 40 JFAB Cc1ccccc1C(=O)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)CC1 3357191 PDPFMSHCWQHARX-UHFFFAOYSA-N 473.570 2.519 0 40 JFAB Cn1c(N)c(C(=O)CSc2nnc(-c3ccccc3Cl)n2C2CCCC2)c(=O)n(C)c1=O 3363554 IWZKHFSYMBWOLA-UHFFFAOYSA-N 474.974 2.668 0 40 JFAB COc1ccc(Cl)cc1S(=O)(=O)N1CCN(C(=O)c2cc3ccccc3oc2=O)CC1 3364533 GRXYSOSOFGTLOG-UHFFFAOYSA-N 462.911 2.602 0 40 JFAB COCCNC(=O)NC(=O)CSc1nnc([C@@H](C)N2CCCCC2)n1-c1ccc(F)cc1 8720968 GRYQREAQFGIHAX-OAHLLOKOSA-N 464.567 2.518 0 40 JFAB O=C(NCc1ccccc1CN1CCCCC1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 8855798 XRDIGZHKZKLUSD-UHFFFAOYSA-N 475.586 2.763 0 40 JFAB O=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)N1CCN(c2nnnn2-c2ccccc2)CC1 9126199 FWDUMEPVZDNXGG-UHFFFAOYSA-N 472.880 2.845 0 40 JFAB COCCn1cnc2c1c(=O)n(CC(=O)Nc1c(C)cc(C)cc1C)c(=O)n2Cc1ccccc1 9128051 GTUNOHSBNVTLAH-UHFFFAOYSA-N 475.549 2.618 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OC)c(=O)n2[C@@H]1c1ccccc1 9334944 MPYOCIXDVRABRQ-LUDQZLGDSA-N 464.543 2.816 0 40 JFAB COc1ccc(NC(=O)[C@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c(OC)c1 9452793 CGVITYJSRZMIIM-KRWDZBQOSA-N 489.594 2.556 0 40 JFAB COC(=O)c1cc(Br)ccc1NC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 9477936 UCDVVOINHIOVSP-LBPRGKRZSA-N 475.295 2.999 0 40 JFAB O=C(c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)cc1)N1CCN(c2cccc(Cl)c2)CC1 9529899 MGOYCSASQSNWRI-VQTJNVASSA-N 491.038 2.983 0 40 JFAB NS(=O)(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccccc2)cc1 9540215 GXTUVSOUWLLUBY-UHFFFAOYSA-N 480.571 2.823 0 40 JFAB O=C(COC(=O)/C=C/C(=O)OCC(=O)NCc1ccc(Cl)cc1)NCc1ccc(Cl)cc1 9580230 VCRSTCBKEDXROD-MDZDMXLPSA-N 479.316 2.569 0 40 JFAB C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccc(-n2ccnc2)cc1 9670394 ZGHIRMYRKJRWGI-SFHVURJKSA-N 496.589 2.922 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1OC 9672110 BHOXLODVVGNZSQ-UHFFFAOYSA-N 455.536 2.707 0 40 JFAB O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)[C@@H]1CCCN1C(=O)c1cccs1 9743119 OKMNNWANSYTBHB-INIZCTEOSA-N 483.999 2.666 0 40 JFAB O=C(CCCCC(=O)OCC(=O)c1ccc2c(c1)OCCO2)OCC(=O)c1ccc2c(c1)OCCO2 10034828 XKNUNQCAEAQOBI-UHFFFAOYSA-N 498.484 2.941 0 40 JFAB COc1ccc(/C=C/C(=O)NCc2nnc(SCC(=O)N[C@H]3CCCC[C@@H]3C)n2C)cc1OC 10041650 RTNGMLZNZRRKFW-BSFHNJQISA-N 487.626 2.949 0 40 JFAB O=C(CSc1nc(=O)n(Cc2ccccn2)c2c1CCC2)N1CCN(c2ccccc2)CC1 10186746 VCSRHPCDJIPYSB-UHFFFAOYSA-N 461.591 2.616 0 40 JFAB CC(C)n1nccc1NC(=O)[C@@H](C)OC(=O)c1cccc(S(=O)(=O)NCc2ccco2)c1 10602705 NPGYJVJJPWKNPT-OAHLLOKOSA-N 460.512 2.720 0 40 JFAB O=C(OCc1cc(=O)oc2cc(O)ccc12)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 11053018 QICOKQLWNOIUFU-UHFFFAOYSA-N 489.410 2.915 0 40 JFAB CCCCNC(=O)NS(=O)(=O)c1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1 11990940 SGPNWINLFZRKBJ-UHFFFAOYSA-N 465.528 2.753 0 40 JFAB COc1ccc(-c2nc(S(=O)(=O)c3ccc4c(c3)OCCO4)c(N3CCOCC3)o2)cc1 12371041 JOFJKHFTISOGPJ-UHFFFAOYSA-N 458.492 2.791 0 40 JFAB C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)N[C@@H](c3cccc(F)c3)c3nccn3C)c2)C[C@@H](C)O1 12520311 OKCNAVSJGKDNQA-YVHKJVDXSA-N 486.569 2.877 0 40 JFAB C[C@H](Sc1nnc(C2CC2)n1C1CC1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 12569223 KFCRLPFYBMNFQS-AWEZNQCLSA-N 477.612 2.631 0 40 JFAB COc1cc2c(c(OC)c1OC)-c1ccc(N3CCOCC3)c(=O)cc1[C@@H](NC(C)=O)CC2 12658044 NRAJLEJVFAYPPK-IBGZPJMESA-N 454.523 2.700 0 40 JFAB biogenic NC(=O)[C@@H]1CN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)c2ccccc2O1 12692056 PYGXTOZGFYWXGS-IBGZPJMESA-N 477.970 2.798 0 40 JFAB CCc1ccccc1-n1c(S[C@H](C)C(=O)Nc2sccc2C(N)=O)nnc1N1CCOCC1 12735927 ZOLHYFPFLBXSDU-CQSZACIVSA-N 486.623 2.946 0 40 JFAB COc1ccc(C(=O)N(Cc2ccco2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1OC 12770080 VHTIJWMQFAWYMY-UHFFFAOYSA-N 476.489 2.624 0 40 JFAB O=C(CNS(=O)(=O)c1ccc(N2CCCC2=O)cc1)N[C@H]1CCSc2ccc(F)cc21 12922212 FYVZUKKOCNADMC-SFHVURJKSA-N 463.556 2.584 0 40 JFAB Cn1cc(/C=C/C(=O)N2CCN(S(=O)(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)cn1 12932345 ZKNMQXCKIMDKJP-GORDUTHDSA-N 462.881 2.639 0 40 JFAB CCS(=O)(=O)N1CCC(C(=O)Nc2ccc(S(=O)(=O)N3[C@@H](C)CCC[C@@H]3C)cc2)CC1 12973579 QLJYAZQNMPSVIY-IRXDYDNUSA-N 471.645 2.638 0 40 JFAB O=C1N[C@]2(CCCc3ccccc32)C(=O)N1CC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 13028664 BMUNRGISDZCTKG-IBVKSMDESA-N 461.518 2.905 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)c3ncoc3-c3ccccc3C)CC2)cc1 13565409 JSBXACUNQZOYIZ-UHFFFAOYSA-N 468.535 2.755 0 40 JFAB CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2nc(C(C)(C)C)nc3c2c(=O)n(C)c(=O)n3C)c1C 14092986 ZAICGHFBGLNIIX-ZDUSSCGKSA-N 471.583 2.836 0 40 JFAB CCN(CC(=O)NCc1cccs1)C(=O)C1CCN(S(=O)(=O)c2cccc(C(C)=O)c2)CC1 14129261 GMFXUNPCPILERT-UHFFFAOYSA-N 491.635 2.516 0 40 JFAB CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 14515599 PICOJZZUVJSABZ-UHFFFAOYSA-N 493.891 2.956 0 40 JFAB CCCCn1c(N)c(N(CC(C)C)C(=O)[C@H]2CC(=O)N(c3cccc(SC)c3)C2)c(=O)[nH]c1=O 14669922 BUWSCPDBWIEATK-INIZCTEOSA-N 487.626 2.683 0 40 JFAB CCn1c(CN2CCC(C(=O)Nc3ccccc3O)CC2)nc2cc(S(=O)(=O)N(C)C)ccc21 15043773 SPFMVPQFZHCSEX-UHFFFAOYSA-N 485.610 2.863 0 40 JFAB O=C(CSc1nn2c(=O)c3c(nc2s1)CCN(CCc1ccccc1)C3)N1CCCCC1 15414158 XOICHLAOZYGDLT-UHFFFAOYSA-N 469.636 2.856 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)[C@@H](C)N1C(=O)c2ccc(C)cc2C1=O 15712652 MLXUMQGQBQPPLG-MRXNPFEDSA-N 469.563 2.599 0 40 JFAB Cc1cccc(NC(=O)CSc2nnc(Cc3cc(=O)[nH]c(=O)[nH]3)n2-c2cccc(C)c2)c1 17135359 ZYXHLRZRXBYJJZ-UHFFFAOYSA-N 462.535 2.582 0 40 JFAB COC(=O)[C@H]1[C@H]2C[C@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@H](OC(=O)CC(C)=O)[C@H]1OC 17148705 QBZQSENKKXVNNZ-RORMOQAWSA-N 498.576 2.811 0 40 JFAB CCOc1ccc([C@H](C)NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1OCC 17969920 QTXCHXGOMAELKB-KRWDZBQOSA-N 462.568 2.996 0 40 JFAB CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc4c(c3)NC(=O)CO4)cs2)cc1 19820084 OVZCTQVCBRFGEM-UHFFFAOYSA-N 458.521 2.644 0 40 JFAB COC(=O)[C@]1(CCSC)N[C@H](c2ccc(O)cc2)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 20150817 QGEGYURRMPKSKK-FBROZUCGSA-N 482.558 2.710 0 40 JFAB COc1cc(OC)cc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)c1 20486430 PWLHSOHCVNQFNC-UHFFFAOYSA-N 472.523 2.929 0 40 JFAB CC(C)(C)NC(=O)CN1CCN(C(=O)CSc2nc(C(F)(F)F)nc3ccccc23)CC1 22133206 BQUIESGAEIGHDS-UHFFFAOYSA-N 469.533 2.800 0 40 JFAB COCCNS(=O)(=O)c1ccc(C(=O)Nc2nc(CN3C[C@@H](C)C[C@H](C)C3)cs2)cc1 22296635 ICQJDOIGWVGMLD-HOTGVXAUSA-N 466.629 2.798 0 40 JFAB Cc1cc(C)c2nc(NC(=O)c3ccc(S(=O)(=O)N[C@H]4CCS(=O)(=O)C4)cc3)sc2c1 24761589 VMLWQYYZYDAPOO-HNNXBMFYSA-N 479.605 2.631 0 40 JFAB O=C(c1cc(=O)c2ccccc2o1)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 25040506 AIBPYQZFBUSWEF-UHFFFAOYSA-N 483.365 2.764 0 40 JFAB Cc1ccc(Cc2nn3c(=O)/c(=C\c4ccc(I)cc4)sc3nc2=O)cc1 26779502 RLKIFGLRXADHTG-GZTJUZNOSA-N 487.322 2.563 0 40 JFAB O=C(c1ccc(N2CCCCC2=O)cc1)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1 32787560 BAWPSSWVAHNZLG-UHFFFAOYSA-N 463.506 2.628 0 40 JFAB CN1CCN(C(=O)C2CCN(CC(=O)N3CCc4sccc4[C@H]3c3cccs3)CC2)CC1 32928700 WSCCAEIVYRCARA-QHCPKHFHSA-N 472.680 2.770 0 40 JFAB CCNC(=O)[C@H]1CCCN(c2nc3ncn(CC(=O)Nc4cc(Cl)ccc4C)c(=O)c3s2)C1 33141190 SLTJTKOUGLJGRX-AWEZNQCLSA-N 489.001 2.806 0 40 JFAB CC[C@H](C)NC(=O)CSc1nnc2n(CCC(=O)NC3CCCCC3)c(=O)c3ccccc3n12 33291982 MEMUCOCVIDJADV-INIZCTEOSA-N 484.626 2.890 0 40 JFAB CCOC(=O)N1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)CC1 33634041 HKSKYLMAKBNGDO-UHFFFAOYSA-N 487.578 2.508 0 40 JFAB COc1ccc(CCN2C[C@H](C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)CC2=O)cc1OC 40162181 IQOWOMFOANJFJU-VQIMIIECSA-N 454.523 2.743 0 40 JFAB O=C(COc1coc(CN2CCN(c3cccc(Cl)c3)CC2)cc1=O)NCc1ccco1 57360748 KMDGXNSRGLKUFZ-UHFFFAOYSA-N 457.914 2.904 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3ccc(C)cc3)CC2)NC(=O)N[C@H]1c1ccc(OC)cc1 57414889 VBDHDKBOIVBROM-DEOSSOPVSA-N 464.566 2.997 0 40 JFAB COC(=O)c1ccccc1NC(=O)Cn1c(=O)n(-c2ccccc2OC)c(=O)c2sccc21 57490728 QWZNPLWNOVHFFA-UHFFFAOYSA-N 465.487 2.648 0 40 JFAB C[C@@H](NC(=O)N1CCN(c2ccccc2)CC1)C(=O)Nc1nnc(Cc2ccccc2)s1 71333478 LSWMQXIYLNWBQN-QGZVFWFLSA-N 450.568 2.988 0 40 JFAB CCOC(=O)[C@H]1Oc2c(c(=O)oc3ccccc23)[C@@H]1c1cc2cc3c(cc2[nH]c1=O)OCCO3 79192713 SZUAFASRALVCNN-UGKGYDQZSA-N 461.426 2.862 0 40 JFAB biogenic CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O 222868000 UEXKIVMWSWHNSC-INIZCTEOSA-N 497.564 2.683 0 40 JFAB CN1CCN(S(=O)(=O)c2cccc(C(=O)NCCOc3cccc4ccccc34)c2)CC1 223560234 RWNSUZAMIXZLLP-UHFFFAOYSA-N 453.564 2.585 0 40 JFAB Cc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1 225580764 RUFHFJYTPOUFSE-SFHVURJKSA-N 463.575 2.842 0 40 JFAB CN(C)c1ncc(-c2ccc(Cl)cc2)c([C@@H]2CCCN(C(=O)Cn3cccnc3=O)C2)n1 257238461 HLBQMFFZJAMPAK-QGZVFWFLSA-N 452.946 2.826 0 40 JFAB CNC(=O)c1cccc([C@H]2CN(C(=O)C3(c4cccc(C)c4)CCOCC3)CCN2C(C)=O)c1 257312314 UNILFVKCGRYEGR-XMMPIXPASA-N 463.578 2.835 0 40 JFAB CC(=O)c1cccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 260774435 XFGQWXOOQCIKOA-QGZVFWFLSA-N 491.585 2.736 0 40 JFAB COc1ccc(-c2nnc(CN(C)C(=O)CCCN3C(=O)[C@@H]4CCCC[C@H]4C3=O)o2)cc1OC 408714701 VPBQNZPPVMGXCG-IAGOWNOFSA-N 470.526 2.668 0 40 JFAB COc1ccc(C)cc1N(CC(=O)Nc1ccccc1C(=O)NCc1ccco1)S(C)(=O)=O 409132851 LXVXSLOGYVZUTL-UHFFFAOYSA-N 471.535 2.931 0 40 JFAB CS(=O)(=O)Nc1nnc(NC(=O)c2cccn2-c2cccc(I)c2)s1 524653453 SYQQWRPMDRMSQC-UHFFFAOYSA-N 489.320 2.557 0 40 JFAB C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@@]21C 2060999621 RFDAIACWWDREDC-QADNEKPLSA-N 465.631 2.565 0 40 JFAB COc1ccccc1C(=O)N1CCC(c2nc3c(nnn3Cc3ccc(C)cc3)c(=O)[nH]2)CC1 1324639 MXBHSBGUAWNJQS-UHFFFAOYSA-N 458.522 2.900 0 40 JFAB CCCOc1c(OC)cccc1[C@H]1C(C(=O)OC)=C(C)N=c2s/c(=C\c3ccco3)c(=O)n21 2177395 VQAGSMQFQTXPHS-LVSKKATPSA-N 468.531 2.799 0 40 JFAB Cc1cc(C)cc(C(=O)N[C@H]2C(=O)N3C(C(=O)O)=C(CSc4nnc(C)s4)CS[C@@H]23)c1 2803211 YOGXJTZNMIFKFH-KSSFIOAISA-N 476.605 2.608 0 40 JFAB CN(C(=O)CSc1ncc(C(F)(F)F)cc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 3351304 XFYXJVNSMDIPTN-UHFFFAOYSA-N 499.902 2.989 0 40 JFAB C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCC(=O)NCC(F)(F)F)c1 3431487 OIXPNKGNILZSCJ-CYBMUJFWSA-N 456.442 2.662 0 40 JFAB COc1ccc([C@H](C(=O)NC(C)(C)C)N(C(=O)c2snc(C(N)=O)c2N)C2CCCC2)cc1 6074581 KNMDQXKDQROHHI-GOSISDBHSA-N 473.599 2.874 0 40 JFAB Cc1ccc(C)c(Cn2nnc3c(=O)[nH]c([C@H]4CCCN(S(=O)(=O)c5ccc(F)cc5)C4)nc32)c1 6161856 HOWGKSGRIYBPEU-KRWDZBQOSA-N 496.568 2.887 0 40 JFAB CCc1ccc([C@H](C(=O)NCCOC)N(C(=O)Cn2nnc3ccccc32)c2cccnc2)cc1 8677040 PGOFRCCEHZECQG-RUZDIDTESA-N 472.549 2.926 0 40 JFAB COc1ccc(NC(C)=O)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C)c1ccccn1 9469828 OMRVQTJDIWNEKF-VGSWGCGISA-N 496.589 2.816 0 40 JFAB CCNC(=S)Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccc(OC)cc2)c1 9631105 GWRGLQCICADFRG-UHFFFAOYSA-N 450.586 2.639 0 40 JFAB O=C(NCCn1nc(-c2ccc(F)cc2)ccc1=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 9660911 BWCGEGYBCCDJQP-UHFFFAOYSA-N 484.553 2.654 0 40 JFAB CC(=O)N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)Oc2ccccc21 9672302 GRCWUGLDCAWYRX-GOSISDBHSA-N 458.521 2.697 0 40 JFAB CCCCc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(CC(=O)OCC)c(=O)n2C)cc1 9712963 TXEQPMHIULVOOQ-INIZCTEOSA-N 453.543 2.590 0 40 JFAB CCCC[C@H](CC)CNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1cccc(C)c1 10385739 AVRJYZVTPBOVKB-ZWKOTPCHSA-N 457.575 2.800 0 40 JFAB COc1ccc(CNC(=O)[C@H](c2ccco2)N(CCCO)C(=O)[C@@H]2COc3ccccc3O2)cc1 12472221 JIKOQGNHPOEKPD-ZEQRLZLVSA-N 480.517 2.697 0 40 JFAB CSc1ncc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)n1-c1ccccc1 12560126 YZIWFZGNGOWNMN-UHFFFAOYSA-N 460.556 2.880 0 40 JFAB COCCn1c(N)c(N(Cc2ccccc2)C(=O)COc2ccc3ccccc3c2)c(=O)[nH]c1=O 12766337 SMNUYYHBXZZVLY-UHFFFAOYSA-N 474.517 2.531 0 40 JFAB CCOC(=O)C1=C(CSc2nc3cc(Cl)ccc3c(=O)n2C[C@@H]2CCCO2)NC(=O)N[C@@H]1C 12804711 GOAZUMMOUVOXNR-OCCSQVGLSA-N 492.985 2.840 0 40 JFAB CCCCOc1ccc(C(=O)NCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 12864678 PVTSBSRDGZVIKU-UHFFFAOYSA-N 453.539 2.668 0 40 JFAB COc1cccc(CC(=O)N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c1 12895073 PZXIQLRAOWAJTP-UHFFFAOYSA-N 453.358 2.533 0 40 JFAB COc1ccc(-c2noc(COC(=O)[C@H]3CC(=O)N(c4ccccc4OC)C3)n2)c(OC)c1 12907590 OOGBNUOZSZDBIM-AWEZNQCLSA-N 453.451 2.859 0 40 JFAB COCCN(C(=O)CCC(=O)Nc1ccccn1)[C@H](C(=O)NC[C@@H]1CCCO1)c1ccc(C)cc1 13501317 PALKRCQGVHNVOO-OFVILXPXSA-N 482.581 2.620 0 40 JFAB CC[C@@H](C(=O)Nc1cc(C(=O)OC)ccc1C(=O)OC)N(c1ccc(C)cc1)S(C)(=O)=O 13713712 KUVKJKPKNDYRMG-IBGZPJMESA-N 462.524 2.752 0 40 JFAB CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN2CCC(C(=O)Nc3ccccc3)CC2)c1 15550964 USEVQBUXBGMBKE-UHFFFAOYSA-N 479.002 2.880 0 40 JFAB COc1ccc(/C=C(\NC(=O)c2ccc(Cl)cc2)C(=O)NCCN2CCOCC2)cc1OC 19911201 YWQQEDXAQXTMMS-HKWRFOASSA-N 473.957 2.577 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3ccccc3OC)CC2)cc1OC 20017885 IGKFNUHBVBSJTJ-MRXNPFEDSA-N 462.568 2.991 0 40 JFAB Cn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)Nc1cccc(F)c1 20193802 OPBJIWMJERMQRR-UHFFFAOYSA-N 467.523 2.790 0 40 JFAB COc1ccc(N(CC(=O)NCCSCc2ccc(C)cc2)S(C)(=O)=O)c(OC)c1 20237061 XGHZYAGTXLOTQV-UHFFFAOYSA-N 452.598 2.828 0 40 JFAB O=C(Nc1ccccc1C(=O)NC[C@H]1CCCO1)c1ccc(CS(=O)(=O)N2CCCC2)cc1 20453302 ZBPOIJMRNHPYLG-HXUWFJFHSA-N 471.579 2.773 0 40 JFAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3cccc(OC)c3)CC2)N[C@@H]1c1ccc(C)cc1 20674541 QLIABDGPLYWBSH-FCHUYYIVSA-N 450.539 2.532 0 40 JFAB Cc1c(C(=O)O[C@H](C)C(=O)Nc2sc3c(c2C(N)=O)CCC3)sc2nc3n(c(=O)c12)CCC3 21604398 JRNPQHZUMOVHAC-SNVBAGLBSA-N 486.575 2.546 0 40 JFAB O=C(CN1CCN(Cc2nc3ccccc3s2)CC1)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 22799813 ZGDOEIUGONLXCB-FQEVSTJZSA-N 484.647 2.634 0 40 JFAB O=C(CSc1nc(=O)n(CCN2CCOCC2)c2c1CCC2)Nc1cccc2ccccc12 22908895 GKQZBRBRQUTQPG-UHFFFAOYSA-N 464.591 2.948 0 40 JFAB C[C@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)N1CCN(C/C=C/c3ccccc3)CC1)C2=O 23653724 DIYKINZNAHVEOD-QJQSRUIBSA-N 452.599 2.981 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 24606585 RHHLGWCHTQRREA-CYBMUJFWSA-N 468.553 2.591 0 40 JFAB O=C(CN1CCC[C@@H]1C(=O)NCc1ccco1)Nc1cccc(I)c1 31557667 RTZIKEPYQZVNFK-MRXNPFEDSA-N 453.280 2.604 0 40 JFAB CCOC(=O)C1=C(Cn2cnc3ccc(Br)cc3c2=O)NC(=O)N[C@H]1c1ccc(C)o1 31692686 OCJZHMSPPGACMC-SFHVURJKSA-N 487.310 2.932 0 40 JFAB O=C(NCCCN1CCc2ccccc2C1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 32400193 CTHLHPRGAVZSGE-NRFANRHFSA-N 459.587 2.791 0 40 JFAB Cc1ccc(NS(=O)(=O)CCNC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3)C2)cc1F 40109004 PIDUDQBHIZZSKI-CQSZACIVSA-N 453.923 2.699 0 40 JFAB COc1ccccc1N1CCN(C(=O)Cn2c(=O)n(-c3ccccc3C)c(=O)c3sccc32)CC1 67217826 IZILOMKDDTXZBW-UHFFFAOYSA-N 490.585 2.880 0 40 JFAB CCn1cc(C(=O)N2CCSCC2)c(S(=O)(=O)N2CCN(c3cc(Cl)ccc3C)CC2)n1 67338029 VAAVNXNCOIZRFZ-UHFFFAOYSA-N 498.074 2.565 0 40 JFAB O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2sccc21)NCc1ccccc1Cl 67673632 VUUKROPTMRZOSZ-UHFFFAOYSA-N 483.933 2.972 0 40 JFAB CCOc1ccc(NC(=O)CN2N=C(c3nc(-c4ccc5c(c4)OCO5)no3)CCC2=O)cc1 71328398 VTVXYDOYHBHVAK-UHFFFAOYSA-N 463.450 2.829 0 40 JFAB COCc1cc(=O)c(O)c([C@H](CC(=O)N2CCOCC2)c2cc3ccccc3n(CC(C)C)c2=O)o1 96231017 IUDKDTAMIKQFIG-HXUWFJFHSA-N 496.560 2.844 0 40 JFAB O=C(Nc1ccccc1)NC1C[C@H]2CC[C@H](C1)N2Cc1nnnn1Cc1ccc2c(c1)OCO2 100434042 OXURZZJJFNIHHM-WOJBJXKFSA-N 461.526 2.767 0 40 JFAB CCc1ccc(N2C(=O)[C@@H]3N=NN(CC(=O)Nc4ccc(Br)cc4)[C@H]3C2=O)cc1 101166136 LNAMHLPHELFFQT-QZTJIDSGSA-N 456.300 2.943 0 40 JFAB O=S(=O)(c1ccc(NC2=NN/C(=C3\C=Nc4ccccc43)CS2)cc1)N1CCOCC1 102238634 QSAOCZZJHKJDIK-CZIZESTLSA-N 455.565 2.854 0 40 JFAB O=C(CSC(=S)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)N1CCN(c2ccccc2F)CC1 113481318 SDEIZBNEKIDYGN-QZTJIDSGSA-N 486.638 2.773 0 40 JFAB COC(=O)[C@H]1CC[C@@]2(O)[C@@H]3CC[C@]4(O)C[C@H](OC(C)=O)CC[C@]4(COC(C)=O)[C@H]3CC[C@]12C 118923331 LGILGNKVRXMEMW-FYYHNWSASA-N 466.571 2.523 0 40 JFAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(C)(=O)=O 222507639 SRVFKNSGQNXHPV-XMMPIXPASA-N 497.592 2.978 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 224025185 BPKYVYFSCPOPHX-IBGZPJMESA-N 475.611 2.631 0 40 JFAB CC[C@H](NC(=O)CCc1cc(S(=O)(=O)N(C)C)ccc1OC)c1ccc(S(C)(=O)=O)cc1 224537733 ZZMYRYBQPXHJRB-FQEVSTJZSA-N 482.624 2.549 0 40 JFAB CN1CCN(C(=O)c2cccc(Cn3ccnc3)c2)C[C@H]1C(=O)Nc1cccc(N2CCCC2)c1 257207705 BIWKMEFGARETJR-VWLOTQADSA-N 472.593 2.927 0 40 JFAB CCc1noc(C)c1C(=O)N1CC[C@H](Oc2ccc(F)cc2)[C@@H](CC(=O)N2CCN(C)CC2)C1 257304325 SLBKUFKASKWFLT-AVRDEDQJSA-N 472.561 2.758 0 40 JFAB O=C(C[C@@]1(COc2cccc(Cl)c2)CN(C(=O)c2ccc(Cl)cn2)CCO1)N1CCOCC1 585282954 CBUHKEKHJMFEBJ-QHCPKHFHSA-N 494.375 2.928 0 40 JFAB CCOc1cc(N2C(=O)C[C@@H]3CS(=O)(=O)C[C@@H]32)c(OCC)cc1NC(=O)c1ccccc1 974205 FUKQHJMXLMLBMA-APWZRJJASA-N 458.536 2.886 0 40 JFAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1cccc(S(=O)(=O)N(CC)CC)c1 2661733 ITOYKQTZAVAVNX-UHFFFAOYSA-N 464.540 2.878 0 40 JFAB O=C(NCCc1ccc(Cl)cc1)C(=O)NC[C@H](c1ccco1)S(=O)(=O)c1ccccc1 8601535 SKLOCXOBSGFXOB-HXUWFJFHSA-N 460.939 2.923 0 40 JFAB CC[C@H](C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cncn4)cc3)CC2)cc1 8753968 NOEIOKWVLLYDMY-SFHVURJKSA-N 453.568 2.928 0 40 JFAB O=c1[nH]c(O)c([C@@H]2NCCc3c2[nH]c2ccccc32)c(=O)n1-c1ccc(Br)cc1 8917882 HHUBOOFATUNFFZ-SFHVURJKSA-N 453.296 2.710 0 40 JFAB biogenic CCOC(=O)N1CCN(C(=O)[C@@H]2CCCc3sc(NC(=O)c4ccc5c(c4)OCO5)nc32)CC1 9103576 AQWNYSUSWSKAJW-OAHLLOKOSA-N 486.550 2.845 0 40 JFAB COc1ccc(CCNC(=O)CN2C(=O)N[C@@](C)(c3cccc4ccccc34)C2=O)cc1OC 9125024 MVRWKXDMOUIFIB-SANMLTNESA-N 461.518 2.983 0 40 JFAB COCCn1c(C)cc(C(=O)COC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)c1C 9284057 AEMWQVOPKFSMFY-UHFFFAOYSA-N 458.536 2.609 0 40 JFAB O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1)Nc1ccccc1F 9507447 ZIAKEUXMGGPSHH-UHFFFAOYSA-N 478.527 2.627 0 40 JFAB CCOC(=O)C1=C(COC(=O)[C@@]2(C)CC2(Cl)Cl)NC(=O)N[C@H]1c1ccc(OC)cc1 9544953 HPVCEHIVZFEDGG-HNAYVOBHSA-N 457.310 2.993 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)NCCc3ccc(F)cc3)CC2=O)cc1 9575823 SANPJBGZKCLTLZ-GOSISDBHSA-N 461.559 2.568 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)Nc3cccc(C(=O)NC4CC4)c3)CC2=O)cc1 9713722 PGOONHVJSFIOEE-SFHVURJKSA-N 498.605 2.601 0 40 JFAB COc1ccc(Br)cc1-c1nnc2n(CCC(C)C)c3c(=O)n(C)c(=O)n(C)c3n12 9827687 VTWMBTHORUOWIX-UHFFFAOYSA-N 475.347 2.566 0 40 JFAB CCOC(=O)c1c(NC(=O)COC(=O)/C(=C/c2ccccc2)n2nnnc2C)sc2c1CCC2 9884295 ROAHJJKPXIOWTL-ATVHPVEESA-N 481.534 2.888 0 40 JFAB O=C(CCn1cnc2ccccc21)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 9914331 LITDJGPGQQQESD-UHFFFAOYSA-N 462.941 2.975 0 40 JFAB COc1ccc(C(NC(=O)CSC2=NCCS2)NC(=O)CSC2=NCCS2)cc1 12042521 OIZFBSICKMRDJS-UHFFFAOYSA-N 470.667 2.598 0 40 JFAB CSc1nc2ccccc2n1CC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 12520722 OEBZJCFVSVSUSJ-UHFFFAOYSA-N 465.000 2.945 0 40 JFAB CCOc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)Cc3nnnn3C3CCCC3)cc2c1 12833506 MYWSXVZUUAUUPH-UHFFFAOYSA-N 495.628 2.753 0 40 JFAB COc1ccc(NC(=O)[C@H](C)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1Cl 12887178 GBWSVYAMEDGZAF-INIZCTEOSA-N 451.976 2.823 0 40 JFAB COc1ccc([C@H](CNC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)N2CCCCC2)cc1 13117254 SDVHNQHHZODNSR-DEOSSOPVSA-N 487.622 2.673 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)c1 13164707 AXQWGIURYOANHI-UHFFFAOYSA-N 498.609 2.502 0 40 JFAB COc1cc(NC(=O)CSC(=S)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc(OC)c1OC 13572182 WQMWZEJRVAYIQG-CABCVRRESA-N 489.619 2.950 0 40 JFAB CCOc1ccc(/C=c2\sc3nc(-c4cc(OC)c(OC)c(OC)c4)nn3c2=O)cc1OC 13750473 XLESVLJWZJWQCI-GRSHGNNSSA-N 469.519 2.799 0 40 JFAB O=c1c(Cl)c(NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cnn1Cc1ccccc1 14184271 OVUMLGWUEUXGAF-UHFFFAOYSA-N 474.970 2.578 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 14587128 DXAQCYBDKZXNKB-UHFFFAOYSA-N 476.551 2.838 0 40 JFAB O=C(c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1)N1CCN(c2ncccn2)CC1 15308383 LPAOLINZBZTZLP-UHFFFAOYSA-N 483.981 2.844 0 40 JFAB O=C1[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C(=O)N1Cc1ccccc1 15996776 DFFMFVYYJCWRFH-YWNPBTLJSA-N 466.335 2.876 0 40 JFAB CCOC(=O)C1CCN(C(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccccc2)CC1 16682741 ZPNQVYXONSWZBJ-UHFFFAOYSA-N 458.580 2.722 0 40 JFAB COC[C@@H](C)NC(=O)c1cc(-c2ccc(C)cc2)nc2c1c(C)nn2[C@@H]1CCS(=O)(=O)C1 17051343 LITYOTDJMOFNLK-CRAIPNDOSA-N 456.568 2.839 0 40 JFAB Clc1ccc([C@@H]2N=C3NCN(CCCN4CCOCC4)CN3c3nc4ccccc4n32)cc1 20101293 BZEOZTIPLZXOOL-JOCHJYFZSA-N 465.989 2.955 0 40 JFAB C[C@H](c1nc2scc(-c3ccccc3)c2c(=O)[nH]1)N1CCN(CC(=O)N2CCCC2)CC1 22798665 BDGROMHEZPTYPK-QGZVFWFLSA-N 451.596 2.953 0 40 JFAB C[C@@H](NC(=O)CSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)c1ccc2c(c1)OCCO2 23262586 OPRYGYAOIJZSPW-CQSZACIVSA-N 463.519 2.850 0 40 JFAB O=C([C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 23865466 PQNROJBRNSRHKV-OAHLLOKOSA-N 476.455 2.573 0 40 JFAB COc1ccc(CN(C)C(=O)COC(=O)CN2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1F 24722864 TTZMZPNHLDCDHW-UHFFFAOYSA-N 483.279 2.939 0 40 JFAB CC[C@@H](C)[C@@H](NC(=O)c1ccccc1)C(=O)N1CCN(CC(=O)Nc2ccc(C)cc2)CC1 32716701 PUYQCVKHGKUISL-HYBUGGRVSA-N 450.583 2.922 0 40 JFAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)Cn3cc(Br)ccc3=O)cc2)C1 32745394 LKBQBITTYDVXFZ-GASCZTMLSA-N 482.400 2.916 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCCN2C(=O)c3ccccc3C2=O)c1 32957373 WIUSHZBOHRKBPP-UHFFFAOYSA-N 499.589 2.770 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(c3cc(=O)n4nc(-c5ccccc5C)sc4n3)CC2)cc1 32996233 IUIXLYGPSURODM-UHFFFAOYSA-N 497.602 2.646 0 40 JFAB Cc1cc(NC(=O)[C@@H](C)N2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)on1 35294201 WCDXROJWFHCVAJ-GFCCVEGCSA-N 480.896 2.989 0 40 JFAB CC(C)CNC(=O)c1ccccc1NC(=O)[C@@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1 38855186 KGFWGENAPCJZSW-IBGZPJMESA-N 465.959 2.892 0 40 JFAB CCS(=O)(=O)N(CC(=O)NCc1ccc(CN2CCCC2)cc1)c1ccc2c(c1)OCCO2 44872223 RQQHZSCSOJGDCO-UHFFFAOYSA-N 473.595 2.526 0 40 JFAB CCOC(=O)C1CCN([C@H](c2cc3cc(C)cc(C)c3[nH]c2=O)c2nnnn2C[C@@H]2CCCO2)CC1 57589816 RXWPJYHAJHDHCN-NZQKXSOJSA-N 494.596 2.675 0 40 JFAB CCOC(=O)/C=c1\s/c(=C/c2ccccc2Cl)c(=O)n1Cc1ccc(C(=O)OC)cc1 96794337 IGGJJVIRUJFCGL-JFUXKBHTSA-N 457.935 2.571 0 40 JFAB COC(=O)[C@@]1(CCSC)N[C@H](c2ccc(OC)cc2OC)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 100421468 OZRQGFYSBQVKDI-HULNYRCFSA-N 484.574 2.819 0 40 JFAB CC[C@@H](C(=O)NCc1ccc(CN2CCOCC2)cc1)N(c1cc(C)cc(C)c1)S(C)(=O)=O 224579432 XCKRGYFAHRDIFY-DEOSSOPVSA-N 473.639 2.997 0 40 JFAB CCc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1 225657699 XSANDNZBQNNIBB-IBGZPJMESA-N 489.638 2.966 0 40 JFAB CC[C@H](C)[C@@H](NC(=O)c1ccccc1)C(=O)NCc1ccccc1OCC(=O)NC[C@H]1CCCO1 245224855 GOIOYGULAJNGBM-UWUFEASWSA-N 481.593 2.822 0 40 JFAB Cc1cc(CC(=O)N[C@@H]2C[C@@H](Oc3cccc(F)c3)[C@H](O)[C@H]2N(C)Cc2ccccc2)on1 257214604 CMPNKYHQWRDMTA-SDZTWWDVSA-N 453.514 2.862 0 40 JFAB CNC(=O)c1sc2nc([C@@H]3CCCCN3C(=O)CCCNc3ncccn3)ccc2c1N 257303807 SIUDONDJAIUCDR-INIZCTEOSA-N 453.572 2.974 0 40 JFAB COc1cccc(CN(C(=O)CN(c2ccccc2C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1 260737329 MDHXISVEDRMNHT-LJQANCHMSA-N 475.611 2.712 0 40 JFAB CC(C)CNS(=O)(=O)c1ccc(OCC(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1 408594406 QJAGIAAWMSDOAS-RMKNXTFCSA-N 471.623 2.857 0 40 JFAB CC[C@@H](C)NC(=O)CN(c1c(C)n(C)n(-c2ccccc2)c1=O)S(=O)(=O)c1ccccc1 408777531 BKSAGHXIZRZGIP-QGZVFWFLSA-N 456.568 2.594 0 40 JFAB Cc1nc(Nc2ncc(-c3ccccc3)s2)cc(C2CCN(C(=O)CN3CCNC(=O)C3)CC2)n1 585262919 DLJBLOQQDGRQCP-UHFFFAOYSA-N 491.621 2.790 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)[nH]c3C)c(=O)n2[C@@H]1c1ccccc1OC 667038 XIEBQVXELXYKCF-JAORQVBISA-N 451.548 2.752 0 40 JFAB COc1ccc([C@H](NS(=O)(=O)c2ccc(-n3cnnn3)c(OC)c2)c2ccccc2)cc1 1325487 ZJFKSPCBWCMPIP-JOCHJYFZSA-N 451.508 2.747 0 40 JFAB COC(=O)C1=C(N)Oc2cc(C)n(CCCn3ccnc3)c(=O)c2[C@@H]1c1cccc(Cl)c1 2201166 HQLAVBIUTFGPCZ-SFHVURJKSA-N 454.914 2.965 0 40 JFAB CCOC(=O)CSC1=Nc2ccccc2C2=N[C@@H](CC(=O)NCc3cccs3)C(=O)N12 2967718 LWQVIAYPNOKQSC-INIZCTEOSA-N 456.549 2.709 0 40 JFAB CCNC(=O)NC(=O)[C@H](C)Sc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2 3521788 MZZJMFTUHGLYNI-AWEZNQCLSA-N 454.556 2.587 0 40 JFAB O=C(NCc1ccccc1)c1cccc(OCC(=O)N(C2CCCC2)[C@H]2CCS(=O)(=O)C2)c1 8850062 ZVCYXCGFMZBPTJ-QFIPXVFZSA-N 470.591 2.954 0 40 JFAB COc1ccc(NC(=O)c2ccc(NC(=O)Cn3c(=O)ccn(Cc4ccccc4)c3=O)cc2)cc1 8938237 DZHLOISBQOBQDG-UHFFFAOYSA-N 484.512 2.958 0 40 JFAB CCOC(=O)C1=NN(c2ccc(Br)cc2)[C@H]2C(=O)N(c3ccccc3OC)C(=O)[C@@H]12 9075558 HXAGEFPXZWAYMF-FUHWJXTLSA-N 472.295 2.755 0 40 JFAB CCN(C(=O)CSc1nnc(C2CCCCC2)o1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9222862 UOFWJTXIHFEDTN-UHFFFAOYSA-N 484.582 2.743 0 40 JFAB C[C@H](NC(=O)c1ccccc1F)c1nnc(SCC(=O)N2CCOCC2)n1-c1ccccc1 9264888 VYJOLDKTRZCLJJ-INIZCTEOSA-N 469.542 2.848 0 40 JFAB Cc1ccc(Nc2nc(N)nc(Cn3nc(C)c(S(=O)(=O)N4CCCCC4)c3C)n2)cc1 9336575 RRSDFMGYTZPJRT-UHFFFAOYSA-N 456.576 2.542 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnc(C)n1-c1ccccc1 9507545 UORIIDHSTIAIPD-UHFFFAOYSA-N 487.607 2.636 0 40 JFAB COc1cc(OC)c(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1OC 9509936 WIPKEWMDPLVILL-UHFFFAOYSA-N 492.550 2.683 0 40 JFAB COc1ccccc1-c1nc(SCC(=O)Nc2ccc(C)cc2)c2c(=O)n(C)c(=O)n(C)c2n1 9517547 MKLLRCZRFSWURF-UHFFFAOYSA-N 477.546 2.742 0 40 JFAB NS(=O)(=O)c1cccc(NC(=O)CSc2nnc(-c3ccccc3)n2Cc2ccco2)c1 9561952 WTMUQBNIBGMKFF-UHFFFAOYSA-N 469.548 2.965 0 40 JFAB CCC(=O)N(c1nnc(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)s1)C1CC1 9671882 JDSHJUBFLYLTGM-UHFFFAOYSA-N 495.652 2.959 0 40 JFAB COCCn1c(=O)c2c(nc3n(-c4cc(C)ccc4OC)c(-c4ccccc4)cn23)n(C)c1=O 9713438 KSEHGOKMFZOVIV-UHFFFAOYSA-N 459.506 2.769 0 40 JFAB COC(=O)c1ccc(OC)c(CN2N=N[C@H]3C(=O)N(c4ccc(OC)c(Cl)c4)C(=O)[C@@H]32)c1 9837411 KBXZXOYSHYXPTP-QZTJIDSGSA-N 458.858 2.637 0 40 JFAB NC(=O)c1ccccc1NC(=O)CSc1nc2sc3c(c2c(=O)n1C[C@H]1CCCO1)CCC3 9955909 GRCUWOMAOCTWFQ-CYBMUJFWSA-N 484.603 2.955 0 40 JFAB COc1ccc(CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)c(OC)c1 12535913 LQLIFYACMJVGPN-UHFFFAOYSA-N 496.545 2.946 0 40 JFAB O=C(Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)[C@H]1CCCCN1C(=O)c1cccs1 12754211 WJUVLYIKEWVUSM-QGZVFWFLSA-N 481.571 2.542 0 40 JFAB CC(=O)N[C@@H](CC(=O)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1)c1ccc(Cl)cc1 12789504 ZXZPQZCEKSOJRE-NRFANRHFSA-N 460.937 2.829 0 40 JFAB CC(=O)c1ccc(S(=O)(=O)N2CCN(Cn3nc(-c4ccccc4)n(C)c3=S)CC2)cc1 12907906 VETYGFXFEHPGAL-UHFFFAOYSA-N 471.608 2.785 0 40 JFAB Cc1cc(Br)ccc1NC(=O)CNC(=O)CCn1cnc2c(C)cccc2c1=O 12914119 GPMPNPBHNKRZGZ-UHFFFAOYSA-N 457.328 2.921 0 40 JFAB CC(C)CN(C(=O)CSc1nnc(C2CC2)n1Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 12916483 WNZGVFLCJOBQNV-LJQANCHMSA-N 462.641 2.968 0 40 JFAB COc1ccc(C(=O)O[C@H](C)C(=O)NC2CCCC2)cc1S(=O)(=O)N1CCCCCC1 13031689 UFVWUZFORZOQIP-MRXNPFEDSA-N 452.573 2.864 0 40 JFAB COCCN(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC1CCCC1)c1ccc(F)cc1 13505988 GQFXAXBKGHRQRD-NRFANRHFSA-N 461.559 2.892 0 40 JFAB CC[C@H](C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)N[C@H](CO)C(C)C 13592908 JCRXZYXHLMRZCR-FYTZVKIASA-N 461.628 2.699 0 40 JFAB Cc1cc(CSc2ncccc2C(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)no1 14231581 QICRZGCOCXHRFJ-UHFFFAOYSA-N 482.591 2.698 0 40 JFAB CCOC(=O)C1=C(COC(=O)c2ccccc2C(=O)N(C)Cc2ccccc2)NC(=O)N[C@@H]1C 15279748 ZLFAPZYBUYQSJF-MRXNPFEDSA-N 465.506 2.634 0 40 JFAB CCN1C(=O)[C@@]2(c3ccccc31)[C@@H]1C(=O)N(c3sc(C)c(C)c3C(=O)OC)C(=O)[C@@H]1[C@@H]1CCCN12 15999078 ZAXCYTAEYWYOIT-VROSSTTESA-N 493.585 2.997 0 40 JFAB COc1ccc(NC(=O)COC(=O)c2ccc([C@@H]3Nc4ccccc4S(=O)(=O)N3)cc2)cc1 16845333 YXCRXVFTBGMTBP-JOCHJYFZSA-N 467.503 2.893 0 40 JFAB COc1cn(CC(=O)NCCc2ccccc2)c(CN2CCN(c3ccccc3)CC2)cc1=O 16974676 UNDFOGZZHPOBGZ-UHFFFAOYSA-N 460.578 2.538 0 40 JFAB CCOc1ccc(NC(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1S(=O)(=O)N1CCCCC1 18837815 JLMPOMAOYAXUEO-OALUTQOASA-N 491.610 2.764 0 40 JFAB CCS(=O)(=O)Nc1cccc([C@H]2C(C(=O)OCCOC)=C(C)NC(C)=C2C(=O)OC(C)C)c1 19881403 ZJWUSQPYSHIDDZ-NRFANRHFSA-N 480.583 2.824 0 40 JFAB Cc1ccc2cc([C@H](c3nnnn3C(C)(C)C)N3CCN(C(=O)c4ccco4)CC3)c(=O)[nH]c2c1 20082527 DLAVTCJFPRFJDK-OAQYLSRUSA-N 475.553 2.718 0 40 JFAB NC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)cc1 20106653 DUGHERYYPKVLBG-UHFFFAOYSA-N 480.384 2.729 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3coc4ccccc4c3=O)c(=O)n2[C@@H]1c1ccccc1 20332195 FTNVMHSUQGHPTA-VLOXRPPESA-N 472.522 2.905 0 40 JFAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccccc3OC)CC2)N[C@@H]1c1ccc(C)cc1 20674577 HAZRJMKGHAFPTL-FCHUYYIVSA-N 450.539 2.532 0 40 JFAB CC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCc5ccccc5C4)[nH]c(=O)c32)cc1 20677258 WNNPMULNRSPNPN-LJQANCHMSA-N 457.490 2.600 0 40 JFAB COc1cc2ncn(CC(=O)N[C@H](C(=O)N[C@H](C)CCCC(C)C)C(C)C)c(=O)c2cc1OC 20761350 NRHXOVOSJROBKS-HXOBKFHXSA-N 474.602 2.886 0 40 JFAB biogenic CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)COC)cc1Cl 22248263 VTHKZQJDGDIBJR-KXBFYZLASA-N 454.976 2.779 0 40 JFAB CCc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc4c(c3)OCCO4)[nH]c2=O)cc1 23119059 VXOMXPMKNGFLAB-UHFFFAOYSA-N 487.559 2.667 0 40 JFAB O=C(CN1CCN(C(=O)COC(=O)c2ccc3[nH]ncc3c2)CC1)Nc1ccccc1C(F)(F)F 24923791 UEPYJMNEWJMXAK-UHFFFAOYSA-N 489.454 2.521 0 40 JFAB COc1ccc(Cl)cc1NC(=O)CCN1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 28878496 CNZZFDKGIOIIBB-NRFANRHFSA-N 459.930 2.661 0 40 JFAB CN1C(=O)c2ccccc2[C@@H](C(=O)NCCc2ccc(S(N)(=O)=O)cc2)[C@@H]1c1ccccc1 36358639 BMYNTWZFQOZANS-PKTZIBPZSA-N 463.559 2.603 0 40 JFAB Cn1cc(CCCNC(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)cn1 58230686 CWFAGFWNFDEADZ-UHFFFAOYSA-N 470.551 2.745 0 40 JFAB CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1 135879305 LDEKQSIMHVQZJK-XLYFSSNGSA-N 476.474 2.973 0 40 JFAB in-vitro CNS(=O)(=O)c1ccc(S(C)(=O)=O)c(Nc2cc(Nc3ccc4cc[nH]c4c3)ncn2)c1 204194309 XJUMEQTZRKNKKL-UHFFFAOYSA-N 472.552 2.757 0 40 JFAB CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 223254683 CCUNSKYZMOFTSP-SFHVURJKSA-N 493.601 2.934 0 40 JFAB CS(=O)(=O)N(CC(=O)NCC1CCCCC1)c1ccc(I)cc1 223774484 CFFJNMHHVLJMEA-UHFFFAOYSA-N 450.342 2.754 0 40 JFAB CC[C@H](NC(=O)CCCN(c1ccccc1OC)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 224046345 NTAVTUJKTRUGER-IBGZPJMESA-N 482.624 2.912 0 40 JFAB CS(=O)(=O)N(CC(=O)NCc1ccc(CN2CCOCC2)cc1)c1cc(Cl)cc(Cl)c1 224549071 FHWDXTHDQDXVGU-UHFFFAOYSA-N 486.421 2.908 0 40 JFAB CC[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccc(S(C)(=O)=O)cc1 225491602 WNPRYNCLDJBNLA-NRFANRHFSA-N 482.599 2.897 0 40 JFAB COc1ccc2c(c1)[C@H](NC(=O)c1ccc(S(=O)(=O)N3CCOCC3)cc1)CC(C)(C)O2 225563138 MRAWISRMXJNBEM-HXUWFJFHSA-N 460.552 2.748 0 40 JFAB NS(=O)(=O)c1ccc(NC(=O)CCc2nc(-c3ccc(I)cc3)no2)cc1 225839270 JQIJDGPUIUSRJN-UHFFFAOYSA-N 498.302 2.560 0 40 JFAB CCOC(=O)C1(c2ccc(NC(=O)C[C@@H](NS(C)(=O)=O)c3ccc(OC)cc3)cc2)CC1 225953753 HIIBXQAZICHMPP-HXUWFJFHSA-N 460.552 2.909 0 40 JFAB CS(=O)(=O)N(CCc1ccccc1)CC(=O)NCCNc1ccnc2cc(Cl)ccc12 226040317 BURGJCZHHCNXGJ-UHFFFAOYSA-N 460.987 2.921 0 40 JFAB CCn1cc(C(=O)N2CC[C@H](Oc3cccc(Cl)c3)[C@@H](CC(=O)N3CCN(C)CC3)C2)cn1 257225582 FGVSHNGEOUIDBT-AVRDEDQJSA-N 474.005 2.630 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1ccc(O[C@H](C)C(=O)NC(C)C)cc1 408602765 IWHLQROAUNKCTC-CQSZACIVSA-N 480.539 2.583 0 40 JFAB COc1ccc(Cl)cc1NC(=O)COC(=O)[C@H](C(C)C)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408660240 NDXSVYKOGJDJPI-FQPNBZCCSA-N 460.914 2.662 0 40 JFAB O=C(Cn1cnc2ccccc2c1=O)NC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCOCC1 504957726 QHRKLFZAUGOQKX-FQEVSTJZSA-N 460.456 2.605 0 40 JFAB CCc1ccc(NC(=O)[C@H]2CSCN2C(=O)c2ccc(Cl)cc2)cc1S(N)(=O)=O 519098394 GONKLVGHGOQWDW-MRXNPFEDSA-N 453.973 2.704 0 40 JFAB Cn1ccnc1[C@@H](NC(=O)NCc1cccc(CN2CCC[C@H](C(N)=O)C2)c1)c1ccccc1F 519450236 XBLUGLFNZUPBHS-REWPJTCUSA-N 478.572 2.845 0 40 JFAB COc1ccc(CN2CCOC[C@@](O)(COc3ccc(F)c(F)c3)C2)cc1OCCn1ccnc1 585282055 XBINRLGUYJZLRK-RUZDIDTESA-N 489.519 2.891 0 40 JFAB COc1cc(S(=O)(=O)NC2CCCCC2)c(OC)c(S(=O)(=O)NC2CCCCC2)c1 1431385 DBSOSXNDIAEXCT-UHFFFAOYSA-N 460.618 2.926 0 40 JFAB Cc1cccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(CC(=O)OCc3ccccc3)c(=O)n2C)c1 4039428 YZKYVGFCFQWCDA-SFHVURJKSA-N 473.533 2.736 0 40 JFAB O=C(Nc1cccc(NS(=O)(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)c1)c1ccccn1 4399987 FXEKYLIMEGOHLI-UHFFFAOYSA-N 472.548 2.575 0 40 JFAB COc1cc([C@H]2C(C(=O)Nc3cccnc3)=C(C)Nc3nc(CCCO)nn32)cc(OC)c1OC 6144559 JRNXAUZYBCZALZ-NRFANRHFSA-N 480.525 2.551 0 40 JFAB NS(=O)(=O)c1ccc(S(=O)(=O)NC[C@H](c2cccs2)c2c[nH]c3ccccc23)cc1 8771159 VQTFQAJDCPOMQZ-SFHVURJKSA-N 461.590 2.987 0 40 JFAB CCCCCN(C(=O)COC(=O)CCC(=O)c1cccs1)c1c(N)n(CCCC)c(=O)[nH]c1=O 8825392 NCAARMJPNWBTGL-UHFFFAOYSA-N 492.598 2.710 0 40 JFAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3cc(-c4ccccc4O)n[nH]3)cc2)n1 8845191 WZGIFPDDGYOQGG-UHFFFAOYSA-N 450.480 2.934 0 40 JFAB CCCCN1C(=O)[C@]2(c3ccccc31)c1c(oc3ccccc3c1=O)C(=O)N2[C@@H]1CCS(=O)(=O)C1 8917252 FIVSLMYVHJSQJQ-DXPJPUQTSA-N 492.553 2.826 0 40 JFAB COc1cc2c(cc1OC)CN(C(=O)[C@H](CCSC)NS(=O)(=O)c1ccc(C)cc1)CC2 9215973 IIJVILVUUVOHNL-FQEVSTJZSA-N 478.636 2.997 0 40 JFAB biogenic CCCCn1c(SCC(=O)N2CCCC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9561982 HUPXKZROIPKPPC-UHFFFAOYSA-N 466.629 2.572 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)NCCc3ccc(F)cc3)CC2=O)cc1 9575826 SANPJBGZKCLTLZ-SFHVURJKSA-N 461.559 2.568 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3ccccc3N3CCOCC3)c2)C[C@H](C)O1 9588915 ZSNADLOQZROGRJ-ROUUACIJSA-N 459.568 2.573 0 40 JFAB Cc1sc2nc(SCC(=O)N[C@@]3(C)CCS(=O)(=O)C3)[nH]c(=O)c2c1-c1ccc(F)cc1 9589006 WNTGLNPBZIGNEI-FQEVSTJZSA-N 481.596 2.885 0 40 JFAB C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 10216985 UBLDVCCHJIHXSM-AWEZNQCLSA-N 493.969 2.613 0 40 JFAB Cc1nnc(SC[C@H](C)Cn2c(N(C)Cc3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)s1 10249300 BBOQSFSECAPVBS-CYBMUJFWSA-N 471.612 2.648 0 40 JFAB CSc1nnc(-c2ccccc2NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)o1 10434376 XQWHKNWWAZQNLN-UHFFFAOYSA-N 460.537 2.732 0 40 JFAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)c1c(N)n(CC(C)C)c(=O)n(C)c1=O 11444497 DCWQYWYPCVEOER-UHFFFAOYSA-N 492.891 2.581 0 40 JFAB CC(C)Oc1ccccc1NC(=O)c1cc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)ccc1F 12031378 QNHLLIOKAKEKSM-HNNXBMFYSA-N 455.529 2.826 0 40 JFAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CN2CCN(C(=O)[C@@H]3CCCO3)CC2)cc1 12690221 YHYPEYRVEGNRMT-RPBOFIJWSA-N 476.577 2.696 0 40 JFAB COc1cc(OC)cc(OC(=O)C2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)c1 12921028 HOZNRNBGPZDPLE-UHFFFAOYSA-N 465.524 2.727 0 40 JFAB COc1ccc(OC)c([C@@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1 12986096 AMTGTOAZAVROOD-MRXNPFEDSA-N 490.578 2.753 0 40 JFAB O=C(CN(C(=O)CNS(=O)(=O)c1ccc(F)cc1)c1ccc(Cl)cc1)NCc1ccco1 13503166 UKDUTDSZQCRRST-UHFFFAOYSA-N 479.917 2.700 0 40 JFAB Cc1cc2oc3c(c(=O)c2cc1Cl)[C@H](c1ccc(S(=O)(=O)N2CCOCC2)cc1)N(C)C3=O 13569238 NRSYWVOVKSCEGQ-FQEVSTJZSA-N 488.949 2.951 0 40 JFAB COc1ccccc1CNC(=O)[C@H](C)NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C 13576237 CLBHLRGYVJDTKG-HLNIAZEUSA-N 453.564 2.865 0 40 JFAB CCCNS(=O)(=O)c1cc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)ccc1OC 14291962 YOQLAYZYQOGXJJ-UHFFFAOYSA-N 451.976 2.999 0 40 JFAB Cc1c(C)c2ccc(OCC(=O)NCCC(=O)N3CC[C@]4(O)CCCC[C@H]4C3)c(C)c2oc1=O 16032619 CQCQKHPWKTWQLO-AFMDSPMNSA-N 470.566 2.757 0 40 JFAB biogenic COc1cccc(NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)NC[C@@H]3CCCO3)c2)c1 16043902 BVSBAXIWSBTQIJ-KRWDZBQOSA-N 482.942 2.601 0 40 JFAB Cc1sc2nc(CN3CCN(C(=O)c4cc(Cl)c5c(c4)OCO5)CC3)[nH]c(=O)c2c1C 16681178 ZLRJMNFIDCHMHL-UHFFFAOYSA-N 460.943 2.942 0 40 JFAB COc1cccc(OCC(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2ccc(Cl)cc2)c1 16837437 ZQNWKKLOJFRAEX-UHFFFAOYSA-N 480.970 2.767 0 40 JFAB CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(NC(C)=O)cc3)CC2)cc1 17302191 QJKOEAAEHDAHFT-UHFFFAOYSA-N 473.551 2.861 0 40 JFAB COc1ccc2cc(CN(Cc3cccnc3)C(=S)NCCCN3CCOCC3)c(=O)[nH]c2c1 19824591 MHRZWJZWRULEDJ-UHFFFAOYSA-N 481.622 2.531 0 40 JFAB O=C(COC(=O)c1ccc(Cl)cc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 20749110 DKZZABHRNCBZFL-UHFFFAOYSA-N 473.334 2.810 0 40 JFAB COc1ccccc1-c1n[nH]c(=S)n1NCc1cc(Br)c(OCC(N)=O)c(OC)c1 22110903 SPUNTMUUEIISMB-UHFFFAOYSA-N 494.371 2.995 0 40 JFAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NC[C@@H]2CCCO2)cc1Cl 22248064 HRIRDHCTAORUHA-FXAWDEMLSA-N 466.987 2.924 0 40 JFAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NC[C@H]2CCCO2)cc1Cl 22248072 HRIRDHCTAORUHA-XLIONFOSSA-N 466.987 2.924 0 40 JFAB O=C(c1cc(-c2ccc(Cl)cc2)n[nH]1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 24193322 FZLJZXMCLWAVLQ-UHFFFAOYSA-N 454.943 2.758 0 40 JFAB Cc1c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)c(=O)n(-c2ccccc2)n1C 24606612 ZQNRYOIYGJGIDE-INIZCTEOSA-N 460.581 2.585 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCN(CC(=O)Nc3ccccc3OC(F)F)CC2)cc1 24952786 NQCDFASOJXJZOQ-UHFFFAOYSA-N 453.511 2.932 0 40 JFAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)Nc2ccc(-n3cccn3)nc2)C(C)C)c1 24979361 JGMWYRBLAGVMCV-QFIPXVFZSA-N 498.609 2.691 0 40 JFAB O=C(O)[C@H](c1c[nH]c2cc(Br)ccc12)N1CCN(c2ncnc3[nH]cnc23)CC1 31811548 JPEZVSHEMWHVAJ-INIZCTEOSA-N 456.304 2.545 0 40 JFAB O=C(c1ccc(Br)cc1)N1CCC(C(=O)N2CCC(CN3CCOCC3)CC2)CC1 32936058 NWVIXLLZLALCKI-UHFFFAOYSA-N 478.431 2.872 0 40 JFAB Cn1cc(C(=O)NCc2ccc(F)cc2)c(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)n1 33310030 YQQMRQJBCDDRCN-UHFFFAOYSA-N 491.976 2.654 0 40 JFAB Cc1nc(SCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)nc(C)c1C 33429772 WQESASZOKFBYSY-UHFFFAOYSA-N 455.005 2.680 0 40 JFAB COC(=O)c1ccc(CN2C(=O)N/C(=C/c3cc(Br)cc(OC)c3O)C2=O)o1 33482693 ZOTVMLJATFAQOY-WUXMJOGZSA-N 451.229 2.636 0 40 JFAB CN(CC(=O)N(C)c1ccccc1C(=O)NCc1ccco1)Cc1nc2ccccc2c(=O)[nH]1 35310669 TWHIBOMZXBLRDA-UHFFFAOYSA-N 459.506 2.541 0 40 JFAB O=C(O)Cn1cc([C@H](C(=O)O)N2CCN(c3ccccn3)CC2)c2ccc(Br)cc21 36354127 ZKHQFASBCCEHMF-HXUWFJFHSA-N 473.327 2.831 0 40 JFAB Cc1ccc(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)OCc2cc(-c3ccccc3)on2)cc1C 36484879 MMHIANATCUVNRX-FPOVZHCZSA-N 456.520 2.826 0 40 JFAB O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)OCC(=O)N1CCCC1=O)c1ccccc1Cl 39612162 VLRYLBIDGHHFMD-HXUWFJFHSA-N 467.909 2.855 0 40 JFAB C[C@@H](CCc1ccccc1)NC(=O)CSc1cc(-n2ccc(C(=O)NC3CC3)n2)ncn1 57520253 LSGXGJQJQBPCMM-INIZCTEOSA-N 450.568 2.784 0 40 JFAB O=C(Cn1cnc2nc(N3CCC(C(=O)NC4CC4)CC3)sc2c1=O)Nc1ccccc1Cl 65101305 JFRURPBPKFGHJW-UHFFFAOYSA-N 486.985 2.640 0 40 JFAB CC(=O)OC(OC(C)=O)[C@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C(=O)[C@@H]12 100187776 XVLQOVRSYDPPQA-DEXNDLTESA-N 473.787 2.624 0 40 JFAB CCOC(=O)[C@@]1(C)N[C@@H](c2ccc(OC)c(OC)c2)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 100422265 DSWHZCCDFZIMPG-YGWSKSRPSA-N 480.517 2.678 0 40 JFAB COc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3Cc3nc(-c4ccc(Cl)cc4)no3)C2=O)cc1OC 101272291 FQHMTZKDHOTNNN-MSOLQXFVSA-N 468.857 2.901 0 40 JFAB COc1ccc(OC(=O)c2cc(=O)n(C)/c(=N/c3c(C)n(C)n(-c4ccccc4)c3=O)s2)cc1 106256436 NLIYMHYSLQCJDK-IZHYLOQSSA-N 478.530 2.705 0 40 JFAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 222446986 ASDLQSWWGSXOSK-BHIFYINESA-N 453.583 2.968 0 40 JFAB CS(=O)(=O)N(CCCC(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1)c1ccccc1F 223265331 GWOZHODHPGNSAR-KRWDZBQOSA-N 477.558 2.919 0 40 JFAB CC[C@@H](C(=O)NCc1ccc(CN2CCOCC2)cc1)N(c1cc(C)ccc1C)S(C)(=O)=O 224579309 YBEMZMUVNPZGGR-QHCPKHFHSA-N 473.639 2.997 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 224690430 YVMZFIXNFKXJNW-KRWDZBQOSA-N 481.565 2.983 0 40 JFAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1nc(-c2ccc(OC)cc2)no1 224706720 JYHNHTSHRDQGFP-IBGZPJMESA-N 474.539 2.615 0 40 JFAB CCOC(=O)C1=C(C)N=c2sc(=Cc3ccccc3F)c(=O)n2[C@H]1c1ccc(C(=O)OC)cc1 254372008 MRPDZLSJQJKXOG-NRFANRHFSA-N 480.517 2.724 0 40 JFAB CN1C(=O)CCC[C@]12CN(C(=O)c1ccnc(N3CCOCC3)c1)C[C@H]2c1ccc(F)cc1 257221282 DOHJWTJTWNYJBX-SQJMNOBHSA-N 452.530 2.678 0 40 JFAB COc1ccc(-c2cnc(N)nc2[C@@H]2CCCN(C(=O)c3ccnc(N4CCOCC4)c3)C2)cc1 257263993 LSJVNPLZEUZELL-HXUWFJFHSA-N 474.565 2.986 0 40 JFAB COc1cccc(C(=O)Oc2ccc(C(=O)COC(=O)[C@@H]3[C@H]4C[C@@H]5OC(=O)[C@@H]3[C@H]5C4)cc2)c1 408653869 FMNANEJYUNVLIH-YEHDIQIFSA-N 450.443 2.838 0 40 JFAB COc1ccccc1S(=O)(=O)N[C@H]1CO[C@@]2(CCCN(c3ncnc4ccsc34)C2)C1 2056226389 QFZLYFTUWGLCFE-VFNWGFHPSA-N 460.581 2.806 0 40 JFAB CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)[C@H](CCSC)N2C(=O)c3ccccc3C2=O)c1C 3284515 UIIPYIQIOCNYTO-KRWDZBQOSA-N 486.546 2.952 0 40 JFAB O=c1c2ccccc2nnn1CSc1nc2sc3c(c2c(=O)n1C[C@@H]1CCCO1)CCC3 3441281 JBMUVGHSRMUUHD-ZDUSSCGKSA-N 467.576 2.980 0 40 JFAB S=C(NCc1ccco1)NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCN(c2ccccc2)CC1 8636248 FIZWHXXPXLOYTB-QNWVGRARSA-N 453.656 2.776 0 40 JFAB biogenic,in-vitro O=C(O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O 8791759 ZNYXIMRLWFSRJG-DNQXCXABSA-N 496.523 2.767 0 40 JFAB biogenic O=C(CSc1nnc(-c2ccc3c(c2)OCO3)o1)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 9166175 BAVMFQAXHWYFHU-INIZCTEOSA-N 473.532 2.778 0 40 JFAB CCn1c(CN2CCC[C@H]2c2cccn2C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9198357 OFPZIBMYDLGLGP-QFIPXVFZSA-N 457.600 2.753 0 40 JFAB O=C(Cn1c(-c2cscn2)nc2ccccc21)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 9201015 NAIFPAIDTGHANA-UHFFFAOYSA-N 481.603 2.834 0 40 JFAB COc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(Cc3ccccc3)c(=O)n2C)c(OC)c1 9519302 WVSFRYDFWSMYQO-MRXNPFEDSA-N 461.522 2.750 0 40 JFAB O=C([C@@H]1COc2ccc(Cl)cc2C1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 9534067 ZKJCFDSWNFHXEV-INIZCTEOSA-N 452.935 2.953 0 40 JFAB O=C(NCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)c1ccc2ccccc2c1 9714350 KQCKOSJSKMKRQG-UHFFFAOYSA-N 477.586 2.591 0 40 JFAB CS(=O)(=O)N1CCCc2cc(C3=NN=C(NCc4ccc5c(c4)OCO5)SC3)ccc21 9779807 MFFJPTNTJWCJAW-UHFFFAOYSA-N 458.565 2.724 0 40 JFAB COc1ccc(N(CC(=O)NCCCN2CCCC2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 10450057 CVXKCAIHVBSEJZ-UHFFFAOYSA-N 475.611 2.810 0 40 JFAB O=C(NC[C@H](c1cccc(Cl)c1)N1CCCC1)c1cccc(N2C(=O)CCS2(=O)=O)c1 11998649 OWXPTTAGIJSOPW-HXUWFJFHSA-N 461.971 2.973 0 40 JFAB CCN1CCN(c2ccc(NC(=O)c3cccc(S(=O)(=O)NC[C@@H]4CCCO4)c3)cc2C)CC1 12544233 SYOZPYMFOVWZKZ-QFIPXVFZSA-N 486.638 2.847 0 40 JFAB C[C@@H](NC(=O)C(C)(C)C)C(=O)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1 12972863 NFJUEJISQWMDDU-GFCCVEGCSA-N 483.940 2.743 0 40 JFAB O=C(COC(=O)COc1ccccc1Cl)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 13149536 NUXWRAURXJVINW-UHFFFAOYSA-N 452.916 2.685 0 40 JFAB COCCn1c(C)cc(C(=O)COC(=O)[C@]23CCC(=O)N2c2ccccc2C(=O)N3C2CC2)c1C 13163469 CSNBBJWIOWZBJO-SANMLTNESA-N 479.533 2.619 0 40 JFAB Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCc2ccco2)Cc2ccc(Cl)cc2)cc1 13502917 NCSBJCZASXKEEH-UHFFFAOYSA-N 489.981 2.865 0 40 JFAB COc1cc([C@@H](c2nnnn2C(C)(C)C)N2CCN(C(=O)c3ccco3)CC2)cc(OC)c1OC 13504041 YIMKDQKJAJOIHM-FQEVSTJZSA-N 484.557 2.594 0 40 JFAB Cc1cc(NC(=O)CCC(=O)N(CC(=O)NC[C@H]2CCCO2)Cc2ccccc2Cl)no1 13505875 SSDCQVBHIAKCOY-QGZVFWFLSA-N 462.934 2.679 0 40 JFAB O=C1C[C@@H](C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)CN1CCc1c[nH]c2ccc(F)cc12 13944925 SCTCFVYLYSOQHY-HXUWFJFHSA-N 492.551 2.771 0 40 JFAB COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)O[C@H](C)C(=O)Nc1cc(C)on1 14249459 MWZWDLWHPUPXPH-CQSZACIVSA-N 463.446 2.972 0 40 JFAB O=C(CN1C[C@@H](C(=O)N2CCOCC2)Oc2ccccc21)Nc1cccc(Br)c1 15047779 JYOCFKMJCGZTAQ-IBGZPJMESA-N 460.328 2.514 0 40 JFAB CCOC(=O)c1sc(NC(=O)CSc2nc(=O)n3cc(C)ccc3n2)c(C(=O)OCC)c1C 16689482 WMMMXHKOPKSDER-UHFFFAOYSA-N 490.563 2.852 0 40 JFAB COc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2cccc(Cl)c2)cc1 16955013 QVEFNJZGIBUUIS-UHFFFAOYSA-N 498.952 2.628 0 40 JFAB COc1ccc(NC(=O)COc2cccc3ccc(N4CCC(C(N)=O)CC4)nc23)cc1OC 16959964 VNCRDNFDSLRAES-UHFFFAOYSA-N 464.522 2.971 0 40 JFAB Cc1ccccc1N1C[C@@H](c2nnc(NC(=O)CS(=O)(=O)Cc3ccccc3)s2)CC1=O 17945827 GDKFXCPZUGDCOZ-KRWDZBQOSA-N 470.576 2.921 0 40 JFAB Cc1ccc2c(c1)C(=O)N([C@@H](C)C(=O)Nc1c(C(=O)N3CCOCC3)oc3ccccc13)C2=O 18948582 GOWQHCVFKUTKQI-HNNXBMFYSA-N 461.474 2.837 0 40 JFAB COCCn1nnnc1[C@@H](c1cc2cccc(C)c2[nH]c1=O)N1CCN(c2ccc(F)cc2)CC1 19973072 BBQYOIQTSFWCFY-HSZRJFAPSA-N 477.544 2.520 0 40 JFAB COCCNS(=O)(=O)c1ccc(OCC(=O)N[C@@H](C)c2cccc(Br)c2)cc1 20021144 JZRJGAOHXGECNW-AWEZNQCLSA-N 471.373 2.630 0 40 JFAB CS(=O)(=O)CC[C@H](C(=O)O)N1C(=O)c2ccc(Oc3ccc(Br)cc3)cc2C1=O 20275152 CMEIJHOSDJSWSM-MRXNPFEDSA-N 482.308 2.725 0 40 JFAB CCOC(=O)c1ccc(NC(=O)COc2ccc(CN(C)S(C)(=O)=O)cc2)c(Cl)c1 20452126 OZMYTYOCQOENHW-UHFFFAOYSA-N 454.932 2.926 0 40 JFAB Cc1ccc(Cl)cc1N(CC(=O)NCCCN1CCN(C)CC1)S(=O)(=O)c1ccccc1 22934899 PBSYILXRQRQSKL-UHFFFAOYSA-N 479.046 2.597 0 40 JFAB O=C(Nc1cccc(C(=O)N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)c1)C1CC1 23602584 YJBVAASXWRVXAH-UHFFFAOYSA-N 492.395 2.944 0 40 JFAB CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 33026490 IMSQGIDGHIFWDM-HXUWFJFHSA-N 459.472 2.978 0 40 JFAB CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NC[C@H](c1ccc(F)cc1)N1CCOCC1 33026496 WTERCJGGMLWZPA-DNQXCXABSA-N 452.530 2.544 0 40 JFAB CC(=O)N[C@H](CC(=O)N1CCN(CC(=O)Nc2ccc(C)cc2)CC1)c1ccc(Cl)cc1 36398824 RBOQIUZCGDBJKB-JOCHJYFZSA-N 456.974 2.999 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCN(CN3C(=O)N[C@](C)(CCc4ccccc4)C3=O)CC2)cc1 37203366 SBAFVDWZQXMGFU-RUZDIDTESA-N 484.622 2.592 0 40 JFAB COCCN1CCN(c2ccc(NCc3cc4cc5c(cc4[nH]c3=O)OCCO5)cc2)CC1 57718197 WBDWKPFWUJFBQT-UHFFFAOYSA-N 450.539 2.680 0 40 JFAB NC(=O)[C@H]1CCCN(Cc2ccc(NC(=O)C3CCN(C(=O)COc4ccccc4)CC3)cc2)C1 60341427 IIXCLHLTBOHKNI-QFIPXVFZSA-N 478.593 2.640 0 40 JFAB Cc1cc2nn(CC(=O)NCc3ccc4c(c3)OCO4)c(=O)n2c(-c2ccc(C(F)(F)F)cc2)n1 67226482 WNJBRJFGBWZGJV-UHFFFAOYSA-N 485.422 2.930 0 40 JFAB COc1ccc(CNC(=O)[C@@H]2CCC[C@@H](NC(=O)Nc3c(C)noc3C)CN(C)C(=O)C2)cc1 96113379 LZVTYPRLBVUYCE-RTBURBONSA-N 471.558 2.755 0 40 JFAB biogenic,in-vitro CCN(CC)S(=O)(=O)c1ccc2nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)cnc2c1 96919017 WMOONBFTJYFJIR-UHFFFAOYSA-N 483.594 2.711 0 40 JFAB COc1ccc([C@@H]2Cn3nnc(C(=O)N4CCC(C(=O)NCc5ccccc5F)CC4)c3CO2)cc1 97943667 JRJGJYGYWWOZTL-QHCPKHFHSA-N 493.539 2.866 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 223440788 ZUBDOBABQNSPSM-HXUWFJFHSA-N 499.992 2.807 0 40 JFAB CCCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(C)(=O)=O 223539424 GUXCODCURWIGDK-DEOSSOPVSA-N 489.638 2.963 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)NCCOc1ccccc1C(C)C 223799700 ZVRNQUDKEVYIQD-UHFFFAOYSA-N 459.612 2.863 0 40 JFAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1F)S(C)(=O)=O 224654951 FMOAZGYBPAIDIZ-MRXNPFEDSA-N 467.538 2.673 0 40 JFAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C 224997301 ODQRTYUSEOMNRD-RTBURBONSA-N 492.617 2.771 0 40 JFAB O=C(c1cccc(N2CCCCS2(=O)=O)c1)N1CCOC[C@@H](Cc2cccc3[nH]ncc23)C1 257259419 KYGOFRYYJJHNKG-SFHVURJKSA-N 468.579 2.824 0 40 JFAB Cn1cc(-c2ccc(C(=O)N3CCC[C@@]4(CC3)CN(CCc3ccccc3)C(=O)CO4)cn2)cn1 257312637 UOXNWQWWZXCYNC-HHHXNRCGSA-N 473.577 2.949 0 40 JFAB COc1cccc(Cc2cnc([C@H]3CCCN(C(=O)CNC(=O)c4cncc(O)c4)C3)o2)c1 257326854 WYXNDQIPPBDAJS-KRWDZBQOSA-N 450.495 2.511 0 40 JFAB C[C@@H](Oc1ccc(S(=O)(=O)Nc2cccc(Br)c2)cc1)C(=O)N1CCOCC1 408593158 LSPFNTCVBLIWBB-CQSZACIVSA-N 469.357 2.876 0 40 JFAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(S(N)(=O)=O)cc2)C1 408701414 XMNCBVCRIKYFRQ-KRWDZBQOSA-N 495.623 2.505 0 40 JFAB CCS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NC(C)(C)C)c1ccc2c(c1)OCO2 408703413 REIPVSZUNKXIAG-UHFFFAOYSA-N 461.540 2.738 0 40 JFAB NC(=O)C1CCN(C(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)CC1 409027077 WZQAWBOQVWJRJE-UHFFFAOYSA-N 470.378 2.913 0 40 JFAB CCC(=O)N1CCCN(C(C)C)CCCN(C(=O)Cn2cncn2)Cc2cc(F)c(F)cc21 643581311 KHBJPAIIVHVLTQ-UHFFFAOYSA-N 462.545 2.832 0 40 JFAB CCc1ccc(CN2C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)OCCCCCCOc3cccc2c3)cc1 2037972607 GPWRCVPDHKNQMP-FPCALVHFSA-N 473.610 2.669 0 40 JFAB COC(=O)c1ccccc1S(=O)(=O)N(Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 913995 DOWLZOSOZIHKRZ-IBGZPJMESA-N 470.547 2.993 0 40 JFAB CCOC(=O)Cn1nnnc1CN(CCc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 927268 XUGDASWMZUNBPO-UHFFFAOYSA-N 474.565 2.939 0 40 JFAB COc1ccc(S(=O)(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)c3ccccc3)C2)cc1 3841318 IOWZRFGTJDNOFP-PKOBYXMFSA-N 479.558 2.917 0 40 JFAB biogenic,in-vitro CN(C(=O)COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)[C@@H]1CCS(=O)(=O)C1 8684923 BLRJOMDRLDMTNK-OAHLLOKOSA-N 471.457 2.646 0 40 JFAB O=S(=O)(c1cccc(F)c1)N1CCN(S(=O)(=O)c2cc(Cl)sc2Cl)CC1 8708116 PVNOUWLLKSJJTE-UHFFFAOYSA-N 459.373 2.889 0 40 JFAB COc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)NC[C@@H]3CCCO3)CC2=O)c(OC)c1 9095557 YYWQJPVCDKXZLZ-WMZOPIPTSA-N 467.522 2.604 0 40 JFAB Cn1c(CNC(=O)c2ccc(Cl)c(S(=O)(=O)NC[C@H]3CCCO3)c2)nc2ccccc21 9338328 AQNBLCXKFZPISP-OAHLLOKOSA-N 462.959 2.614 0 40 JFAB NS(=O)(=O)c1cccc(NC(=O)CSc2nnc(-c3cccs3)n2C[C@@H]2CCCO2)c1 9491978 ROZDWTYKXJGONI-AWEZNQCLSA-N 479.609 2.564 0 40 JFAB O=C(CCn1c(=O)oc2ccccc21)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 9514951 QJGHTFIOWPFPIG-UHFFFAOYSA-N 479.924 2.533 0 40 JFAB O=C(OCc1nnc(-c2ccc(Cl)cc2)o1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 9588717 WFLGXASSAQLXNZ-UHFFFAOYSA-N 463.899 2.768 0 40 JFAB CCOc1cc(C(=O)OCC(=O)Nc2ccc(C)c(F)c2)ccc1OCC(=O)N1CCOCC1 9883433 MCMAVZPFWDVHET-UHFFFAOYSA-N 474.485 2.566 0 40 JFAB COC(=O)c1ccccc1NC(=O)[C@@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)C(=O)O 9972730 IPQBEXDAFLUQIS-LEWJYISDSA-N 491.452 2.948 0 40 JFAB CCN(C(=O)Cc1c(Cl)cc(C)nc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 10214404 QIDWPANTWACHMC-UHFFFAOYSA-N 462.337 2.773 0 40 JFAB O=C(c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)N1CCN(c2cccc(Cl)c2)CC1 10381767 WALPBLYWTUDFQK-UHFFFAOYSA-N 484.405 2.977 0 40 JFAB CCOC(=O)c1ccc(C)c(NC(=O)[C@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c1 10445885 DPPVZECGAREQAR-HNNXBMFYSA-N 462.524 2.736 0 40 JFAB COc1ccc(C(=O)O[C@H](C)c2nc3sc4c(c3c(=O)[nH]2)CC[C@@H](C)C4)cc1S(N)(=O)=O 11105596 QMXYRPFQJHQUHF-GHMZBOCLSA-N 477.564 2.683 0 40 JFAB CC(C)c1ccc(CCNC(=O)CSc2nnc(N3CCOCC3)n2C[C@@H]2CCCO2)cc1 11769416 NBFQMJMQBJPAGJ-NRFANRHFSA-N 473.643 2.868 0 40 JFAB CCN1C[C@@H](CN(C)C(=O)c2ccccc2SC[C@@]2(C)NC(=O)NC2=O)Oc2ccccc21 12522183 UQRLGQALGZWJFD-VOIUYBSRSA-N 468.579 2.736 0 40 JFAB O=C(N[C@@H]1CCSc2c(F)cccc21)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 12799638 YQGRZVUHWSJWMG-QGZVFWFLSA-N 454.520 2.953 0 40 JFAB CN(CC(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1)S(=O)(=O)c1ccc(F)cc1 13096516 MPWLCPHQDXMIIU-UHFFFAOYSA-N 457.409 2.684 0 40 JFAB CCCNC(=O)CN(C)Cn1nc2n(-c3ccc(C)cc3)c(=O)c3ccccc3n2c1=S 13097607 OVNNZFDFGAABQQ-UHFFFAOYSA-N 450.568 2.893 0 40 JFAB CC(C)[C@@H](c1nnnn1C1CCCC1)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 13498803 XUVNKGOCHXGWJP-QHCPKHFHSA-N 482.585 2.983 0 40 JFAB COCCNC(=O)[C@@H](c1cccs1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 13508645 DALHWXBZVQXHBD-OAQYLSRUSA-N 453.524 2.619 0 40 JFAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)NCC(C)(C)N1C[C@H](C)O[C@H](C)C1 14334629 JSMQJTXUXSBYKY-BETUJISGSA-N 456.513 2.697 0 40 JFAB CCOc1ccc(-c2noc(Cn3cnc4c(nnn4Cc4ccc(F)cc4)c3=O)n2)cc1OC 16846994 VUHHFDYTPZVXOW-UHFFFAOYSA-N 477.456 2.681 0 40 JFAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N3CCN(c4ncccn4)CC3)c2)cc1F 17299705 MIBIYKSLTPHDMT-UHFFFAOYSA-N 455.515 2.687 0 40 JFAB O=C([C@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1)N1CCN(c2ccccn2)CC1 18240642 TZFPIZAJDVZTHV-JOCHJYFZSA-N 450.564 2.737 0 40 JFAB Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4ccccc4)CC3)cc2c1 19220858 NSGROZAMKTUHLH-DHLKQENFSA-N 485.592 2.914 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)OCc3nnc(-c4ccccc4)o3)CC2=O)cc1 21127480 MHWAMOPYLAIOKT-SFHVURJKSA-N 498.561 2.863 0 40 JFAB COc1ccc(-c2csc(NC(=O)CN3CCN(CC(=O)N4CCCCCC4)CC3)n2)cc1 22793945 RSXJZLJAWIWFQU-UHFFFAOYSA-N 471.627 2.777 0 40 JFAB O=C(c1ccc(S(=O)(=O)NCCc2cccs2)cc1)N1CCN(c2ccccc2O)CC1 24565144 IUZSEZXHJUZEOF-UHFFFAOYSA-N 471.604 2.937 0 40 JFAB CN(C)c1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1ncnc2sccc12 24829254 SFLHPTPZBVMATR-UHFFFAOYSA-N 451.599 2.738 0 40 JFAB O=c1cc(CN2CCN(C[C@H](O)COc3ccc(-c4ccccc4)cc3)CC2)nc2ccccn12 25047171 UQBHILOVJPIXRV-VWLOTQADSA-N 470.573 2.919 0 40 JFAB CCN(CC)S(=O)(=O)c1cc(C(=O)NC[C@@H]2CN(Cc3ccccc3)CCO2)ccc1C 32970854 NQDLFLBNZVBSKP-JOCHJYFZSA-N 459.612 2.656 0 40 JFAB CCOc1ccc(C)cc1S(=O)(=O)N1CCN(S(=O)(=O)c2cc(C)ccc2OCC)CC1 95954767 XJHVUKMOUITAHK-UHFFFAOYSA-N 482.624 2.796 0 40 JFAB O=C(NCCOc1ccc2c(c1)CCC2)c1ccccc1NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1 108573996 JQPXHMGLOOMYRR-UHFFFAOYSA-N 492.557 2.955 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 222901979 AZOBALBMKXFUEV-KRWDZBQOSA-N 466.003 2.968 0 40 JFAB CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 225065859 SPJQMEOCJUMTDP-IBGZPJMESA-N 485.606 2.597 0 40 JFAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 225263596 YJWVBRAKWAEPIY-JOCHJYFZSA-N 493.601 2.934 0 40 JFAB COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)C[C@]3(O)OC[C@]4(C)O[C@@]5(OC)CC[C@](C)([C@H]1C2)[C@]43O5 253389132 UEVWVMGTABEFID-UQFGZQIASA-N 488.533 2.751 0 40 JFAB biogenic,in-vitro Cn1c(=O)oc2cc(NC(=O)CN3CC[C@]4(CCCO4)[C@@H](OCc4ccccc4)C3)ccc21 257205834 BATUMDGAGIWCJF-WIOPSUGQSA-N 451.523 2.910 0 40 JFAB CN1CCN(C(=O)CC2(COc3ccccc3)CCN(C(=O)CC3(O)CCCCC3)CC2)CC1 257292800 QMZMCKNQKWBPKQ-UHFFFAOYSA-N 471.642 2.924 0 40 JFAB CN(Cc1ccccc1)C(=O)C[C@H]1CN(C(=O)CN2CCOCC2)CC[C@@H]1Oc1ccc(F)cc1 257325829 WUOXOLWQOFUAOE-DHLKQENFSA-N 483.584 2.803 0 40 JFAB CCOC(=O)COc1ccc(NC(=O)[C@@]23C[C@H]2CN(c2c(C)cccc2C)S3(=O)=O)cc1 260830713 HBYUFWMJPHJXLT-GAJHUEQPSA-N 458.536 2.793 0 40 JFAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 260896251 MPIJBRZXLLMNMR-MOPGFXCFSA-N 475.611 2.793 0 40 JFAB COc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1 260926851 VJVIATVSPLBZHC-LJQANCHMSA-N 475.611 2.651 0 40 JFAB COC(=O)c1cc(NC(=O)CCc2ccc(S(=O)(=O)NC(C)C)cc2)cc(C(=O)OC)c1 408584194 MWUOVKOQYULSLR-UHFFFAOYSA-N 462.524 2.518 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(OC)cc2)C1 408592725 LMKGLBHTYLYTSX-HNNXBMFYSA-N 492.550 2.538 0 40 JFAB COc1ccc(Cl)cc1S(=O)(=O)N[C@@H](C)C(=O)N1CCN(c2ccc(F)cc2)CC1 408618337 FMSCCBGBCWHOPC-AWEZNQCLSA-N 455.939 2.503 0 40 JFAB CCOC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(NC(C)=O)cc2)cc1 408661703 HAPQIVNNROUZIA-UHFFFAOYSA-N 455.467 2.722 0 40 JFAB COC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)c2)cc1 408665404 ROHAUBMMCRFVLC-BGYRXZFFSA-N 464.474 2.948 0 40 JFAB Cc1ccc(CN2CCN(CCNC(=O)C(=O)Nc3ccc(Br)c(C)c3)CC2)cc1 409336949 RJCSOLPDIGNNKY-UHFFFAOYSA-N 473.415 2.938 0 40 JFAB COc1cc([C@@H](CC(=O)NCc2nc(-c3ccco3)no2)c2oc(C)cc(=O)c2O)ccc1O 524730159 XSNHXHLVLWNGBK-CQSZACIVSA-N 467.434 2.849 0 40 JFAB biogenic CC(=O)N1CCN(CC2(O)CCN(c3cccc(F)c3)CC2)C[C@@](O)(COc2cc(C)cc(C)c2)C1 585286799 IWKGEASCPFJLHW-NDEPHWFRSA-N 499.627 2.748 0 40 JFAB COCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(OC)c(OC)c2)C1=O 2155222 YGCIPLWABKQBDN-NBGIEHNGSA-N 463.534 2.907 0 40 JFAB biogenic Cc1ccc(N2CN=c3s/c(=C\c4ccc(I)o4)c(=O)n3C2)cc1Cl 2262650 WSUUAAAXNAXLNQ-AUWJEWJLSA-N 485.734 2.953 0 40 JFAB COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)N3CCC(C(N)=O)CC3)ccc2C)cc1Cl 2621961 MDTLZIXQCGUICQ-UHFFFAOYSA-N 495.985 2.804 0 40 JFAB O=C(CC[C@H]1N=C2c3ccccc3NC(=S)N2C1=O)N1CCN(c2ccccc2F)CC1 2968805 KGIOHIIBHDOIIV-GOSISDBHSA-N 451.527 2.623 0 40 JFAB Cc1nc(NC(=O)COC(=O)CNS(=O)(=O)/C=C/c2ccccc2)c(Cl)cc1Cl 3295619 LEZCUBONLQTMAP-BQYQJAHWSA-N 458.323 2.769 0 40 JFAB C[C@@H](O)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)c1ccc(Br)s1 3296892 JJOYASIRQQJVQB-PSLIRLAXSA-N 496.788 2.618 0 40 JFAB COc1ccc(CNC(=O)COC(=O)c2ccccc2I)cc1OC 3391236 DCGINLUMGWYIDL-UHFFFAOYSA-N 455.248 2.782 0 40 JFAB COc1ccc(CNC(=O)CN2C(=O)N[C@](C)(c3ccccc3Br)C2=O)cc1OC 3594201 NOJNHDMVXPFLDR-OAQYLSRUSA-N 476.327 2.550 0 40 JFAB COC(=O)c1ccc(S(=O)(=O)N(CCCO)Cc2cc3cc(C)c(C)cc3[nH]c2=O)cc1 6320683 JWBLTTIXAZVRAY-UHFFFAOYSA-N 458.536 2.505 0 40 JFAB CCc1ccc([C@@H](C(=O)NCCOC)N(C(=O)Cn2nnc3ccccc32)c2cccnc2)cc1 8677038 PGOFRCCEHZECQG-VWLOTQADSA-N 472.549 2.926 0 40 JFAB Nn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1ccccc1Br 8726986 ZUJVKWSBRWTYFS-UHFFFAOYSA-N 473.400 2.862 0 40 JFAB CCOc1ccccc1NC(=O)COC(=O)CNC(=O)c1ccccc1I 8824725 NSCQOZQAVFWRSD-UHFFFAOYSA-N 482.274 2.602 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H](NC(=O)Nc3ccccc3)C(C)C)CC2)cc1 8938688 AKFSQYASVFPBAO-NRFANRHFSA-N 458.584 2.674 0 40 JFAB O=C(COC(=O)/C=C/c1ccc2c(c1)OCO2)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 9127949 NIKGYOIXOBCNOR-VZUCSPMQSA-N 472.519 2.785 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N(C)Cc1ccccc1N1CCCCC1 9217153 XJGLKWSFDKXWKB-UHFFFAOYSA-N 487.622 2.979 0 40 JFAB O=C(Nc1cc(Cl)ccc1-n1cncn1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 9218412 NNBWERYXSQPSEN-UHFFFAOYSA-N 482.349 2.847 0 40 JFAB CC[C@@H](C)N1C(=O)[C@@H]2[C@H](CCSC)N[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O 9252986 HCIOYYUACOXVCD-FIBZFJQZSA-N 466.401 2.721 0 40 JFAB Cc1cccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc(N4CCOCC4)cc3)n2C)c1 9265102 JXXJBBSPIRUUIJ-UHFFFAOYSA-N 480.594 2.621 0 40 JFAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CCc1cc(OC)c(OC)c(OC)c1 9284244 DRYJRHXRPCMENB-UHFFFAOYSA-N 452.529 2.543 0 40 JFAB CC[C@@H](C)[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)NC1CCCC1 9341749 HUQGTBJTNPQZSB-WWMYMODYSA-N 467.607 2.816 0 40 JFAB Cc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)NCCc4ccccc4)nn23)cc1 9578507 MCBWRQQITORBNX-UHFFFAOYSA-N 474.590 2.856 0 40 JFAB O=C(c1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCN(C(=O)c2cccs2)CC1 9637473 PDRHCQXCUBFXCZ-UHFFFAOYSA-N 461.609 2.911 0 40 JFAB Cc1cc(-n2c(C)cc(C(=O)CSc3nnc(C[C@H]4CCS(=O)(=O)C4)o3)c2C)no1 9663125 NOJIUEXVDYALDN-CQSZACIVSA-N 450.542 2.726 0 40 JFAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CN2C(=O)N[C@](C)(c3ccco3)C2=O)c1 9666514 KARSWLYBTKGPNA-HSZRJFAPSA-N 482.518 2.510 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)Nc2ccc(F)cc2)cc1 9745610 BXHPCCWBFXZQHF-SFHVURJKSA-N 463.531 2.523 0 40 JFAB COc1ccc(Br)cc1Cn1nnc(C(=O)Nc2ccc(OC)c(OC)c2)c1N 9749111 KZVCCBPLFOFWLD-UHFFFAOYSA-N 462.304 2.949 0 40 JFAB CCn1c(S[C@@H](C(=O)NC(N)=O)C(C)C)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 9755640 NARUXJSLDVTFNU-QGZVFWFLSA-N 467.617 2.542 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)NCC(=O)Nc2cccc(Cl)c2C)cc1 9764568 WZNQLPMWNZIDJK-LJQANCHMSA-N 465.959 2.565 0 40 JFAB CCOC(=O)N1CCC(NC(=O)CCCC(=O)NCc2cccc(Br)c2)CC1 9850531 XCQSVPXSSXVVCF-UHFFFAOYSA-N 454.365 2.973 0 40 JFAB C[C@@H]1CN(C(=O)Cn2cc(S(=O)(=O)CC(=O)N3CCc4ccccc43)c3ccccc32)C[C@@H](C)O1 10459883 YPPZMQWVDNGOPZ-RTBURBONSA-N 495.601 2.640 0 40 JFAB CCOc1ccccc1-c1noc(COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)n1 11335960 GGJPNYNVFVECSM-UHFFFAOYSA-N 491.497 2.652 0 40 JFAB NC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3cccc(C(F)(F)F)c3)o2)cc1 12140435 RISYHEDIWUFTPI-UHFFFAOYSA-N 479.440 2.848 0 40 JFAB C[C@@H](OC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C)C(=O)N1CCCc2ccccc21 12507097 YLDXKTZDWSHXCK-QGZVFWFLSA-N 498.605 2.667 0 40 JFAB Cc1cc(NC(=O)CN2C[C@H](C(=O)N3CCOCC3)Oc3ccccc32)ccc1Br 12536894 KAZITMCYRJQMEA-HXUWFJFHSA-N 474.355 2.822 0 40 JFAB Cn1ccnc1[C@@H](NC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)c1ccccc1F 12604196 MJBLOGQEQUVULU-NYHFZMIOSA-N 450.470 2.589 0 40 JFAB CCCn1c(C)cc(C(=O)COC(=O)[C@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@@H](C)O)c1C 12622037 FNMJMLXEJVQQKV-FOIQADDNSA-N 470.975 2.622 0 40 JFAB O=C(NC1CCCCC1)C(=O)N(C[C@@H]1CCCO1)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1F 12641387 LSFUSDITIMIMKV-SXWKCWPCSA-N 489.588 2.619 0 40 JFAB COCCNC(=O)[C@H](c1ccc(C)o1)N(C(=O)C(=O)Nc1ccc(F)cc1)c1ccc2c(c1)OCO2 12641618 VHSBNPDCBQSFQE-QFIPXVFZSA-N 497.479 2.931 0 40 JFAB O=C(c1nccnc1-c1nc2ccccc2s1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 12752660 PHFANZZLSXSQSO-IBGZPJMESA-N 487.541 2.878 0 40 JFAB COc1ccc(C)cc1N1C[C@@H](C(=O)O[C@H](C)C(=O)Nc2ccc3c(c2)OCCO3)CC1=O 12850587 NUBISUQUZKFTRQ-CVEARBPZSA-N 454.479 2.698 0 40 JFAB CCN1CCN(C(=O)[C@H](C)OC(=O)c2cccc(S(=O)(=O)Nc3ccc(C)cc3)c2)CC1 13063404 ASBOMQQFWQSETK-SFHVURJKSA-N 459.568 2.505 0 40 JFAB COc1ccc(OC)c2c1CN(c1ccnc(N3Cc4c(OC)ccc(OC)c4[C@H](O)C3)n1)C[C@H]2O 13164803 GGXYHYVKUYVEOU-QZTJIDSGSA-N 494.548 2.618 0 40 JFAB O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)OCc1ccc(-n2cccn2)cc1 14644265 QRHKUFRCXBITCO-UHFFFAOYSA-N 455.536 2.569 0 40 JFAB Cc1ccn2c(=O)cc(COC(=O)[C@H](Cc3ccccc3)N3C(=O)c4ccccc4C3=O)nc2c1 14760762 VOHXBQZUYGZOEK-QFIPXVFZSA-N 467.481 2.954 0 40 JFAB Cn1ncc2c(N3CCN(CC(=O)Nc4nc(-c5c[nH]c6ccccc56)cs4)CC3)ncnc21 14856758 DGYGKJCNVFRFES-UHFFFAOYSA-N 473.566 2.729 0 40 JFAB O=S(=O)(c1ccc(Oc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1)N1CCCCC1 15080683 FJDYIBJPZCSZLO-UHFFFAOYSA-N 466.581 2.674 0 40 JFAB COc1ccc(S(=O)(=O)N(CC(=O)NCCCOC(C)C)c2ccc(F)cc2)cc1OC 15230776 UYWZLIIFHUGVJL-UHFFFAOYSA-N 468.547 2.970 0 40 JFAB COCc1cnc2c(c1SCC(=O)Nc1cccc3ccccc13)c(=O)n(C)c(=O)n2C 15883755 JSFVOSOHOUCPSC-UHFFFAOYSA-N 450.520 2.663 0 40 JFAB CCCn1nnnc1COC(=O)C1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1 18977800 MHGAYCRHEUZKTL-UHFFFAOYSA-N 495.911 2.899 0 40 JFAB CCN1CCN([C@@H](c2cc3cc(C)ccc3[nH]c2=O)c2nnnn2Cc2ccc(OC)cc2)CC1 19941360 KZLYMJVCPRZDLG-DEOSSOPVSA-N 473.581 2.607 0 40 JFAB O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)N[C@H]1CCCc2ccccc21 20023165 QKIRSFQPSGEFHG-FQEVSTJZSA-N 464.971 2.934 0 40 JFAB CCOC(=O)[C@@](NCCc1ccc(OC)cc1)(NS(=O)(=O)c1ccc(C)cc1)C(F)(F)F 20413773 ZFFBFAVSBLDRMY-HXUWFJFHSA-N 474.501 2.936 0 40 JFAB CC(C)NS(=O)(=O)c1ccc(CCNC(=O)C(=O)Nc2cc(Cl)cc(Cl)c2)cc1 22229442 APTIUEFKTPFEOI-UHFFFAOYSA-N 458.367 2.978 0 40 JFAB CC(C)[C@@H](NC(=O)CSc1nnc(C2CC2)n1CCC(N)=O)c1ccc2c(c1)OCCCO2 23365786 LQSOFSMWESGFNQ-OAQYLSRUSA-N 473.599 2.798 0 40 JFAB CC[C@@H]1c2ccsc2CCN1C(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 32781348 SEQOEBKDUNERFS-HXUWFJFHSA-N 475.636 2.897 0 40 JFAB C[C@H](OC(=O)[C@H]1CCCCN1S(=O)(=O)c1cccc2nsnc12)C(=O)NCC1CCCCC1 32910226 FDPJDUROLMVKEQ-MAUKXSAKSA-N 494.639 2.863 0 40 JFAB CC[C@@H](C)NC(=O)Cn1c(=O)/c(=C/c2ccc(C)cc2)s/c1=C\C(=O)c1ccc(OC)cc1 33575834 ZKMISTUNRZYLGY-UROHHLCZSA-N 464.587 2.634 0 40 JFAB COc1ccc2cc([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCc4ccccc4C3)c(=O)[nH]c2c1 33936725 VKLWKOGMBGLIPL-QPPBQGQZSA-N 472.549 2.850 0 40 JFAB O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)Nc1ccnn1C1CCCC1 35399863 ZRGOZBVIWDSHPI-UHFFFAOYSA-N 458.009 2.658 0 40 JFAB COC(=O)c1cc(N2CCOCC2)ccc1NC(=O)c1cn(-c2ccccc2Br)nn1 40073984 DRQLNHGTLQYKRX-UHFFFAOYSA-N 486.326 2.905 0 40 JFAB CC1(C)CS(=O)(=O)N(c2ccc(Cl)c(C(=O)Nc3ccc(C(=O)O)c(O)c3)c2)C1=O 41182017 JUUQJACMHPGTFO-UHFFFAOYSA-N 452.872 2.699 0 40 JFAB C[C@H]1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCN(Cc4ccccc4)C3)cc2)C1 57698515 RHVXDFCUHNJDFT-FQEVSTJZSA-N 477.652 2.961 0 40 JFAB aggregator COc1ccc(CNC(=O)CN2C(=O)N[C@@H](c3ccc(SC)cc3)C3=C2COC3=O)cc1 71326874 VRKDOKSCPHGEIE-NRFANRHFSA-N 453.520 2.611 0 40 JFAB COC(=O)[C@H]1[C@@H](C(=O)OC)[C@H]2C(Cl)=C[C@@]13[C@H]1Cc4ccc(OC)c5c4[C@@]3(CCN1C)[C@]2(C)O5 96316393 XZOGQYPZQYHJLG-GXFGQNLFSA-N 473.953 2.675 0 40 JFAB biogenic,in-vitro CCOc1ccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]32)cc1 101165736 HUDMPFOSWPBKHA-QZTJIDSGSA-N 472.299 2.780 0 40 JFAB C[C@H](NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1)C(=O)N1CCc2ccccc2C1 101482413 ILRSWSUDULNORQ-JAXLGGSGSA-N 483.634 2.861 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 222938285 WQIUASBHJUTGRJ-FQEVSTJZSA-N 466.003 2.968 0 40 JFAB CC(=O)Nc1nnc(S(=O)(=O)N(C)Cc2nc(-c3ccc(C(C)(C)C)cc3)no2)s1 223155192 LRGHNNQADATDSW-UHFFFAOYSA-N 450.546 2.665 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 223652947 MHEUNXYHEARNSG-KRWDZBQOSA-N 466.003 2.968 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 223696981 OGHDJGOVDCKGDA-KRWDZBQOSA-N 466.003 2.968 0 40 JFAB Cc1ccc(CN(C(=O)CCN2C(=O)c3ccccc3S2(=O)=O)[C@@H](C)C(=O)NCC(C)C)cc1 224201734 BKRBHCULOYFCDZ-IBGZPJMESA-N 485.606 2.719 0 40 JFAB CC(C)(C)c1ccccc1OCC(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 224491620 APQVBDVILLCIIA-UHFFFAOYSA-N 476.595 2.579 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCc3ccc(OC)c(OC)c3)CC2)cc1 225499417 JHALMIMKIMHXLJ-UHFFFAOYSA-N 476.595 2.862 0 40 JFAB CCCC[C@H](C(=O)OCC(=O)Nc1ccc(F)cc1)N1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@@H]2C1=O)[C@@H]1C[C@H]31 226413118 RFXGNCVBAWVNHX-RGJOOVLMSA-N 454.498 2.919 0 40 JFAB C[C@@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@@]4(C)[C@@H]3C[C@@H](O)[C@]12C 253615510 RFDAIACWWDREDC-GLCOFFNDSA-N 465.631 2.565 0 40 JFAB C[C@@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@@]4(C)[C@@H]3C[C@@H](O)[C@@]12C 253615511 RFDAIACWWDREDC-ICLJENDWSA-N 465.631 2.565 0 40 JFAB CC(C)(C)c1cc(C(=O)N2CC[C@H](Oc3ccccc3)[C@@H](CC(=O)N3CCOCC3)C2)[nH]n1 257238417 HKXOCLCYOBXZEX-RXVVDRJESA-N 454.571 2.866 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCC(C(N)=O)CC2)cc1NC(=O)c1ccc(Cl)cc1 408559552 MJXWRDBXUAXRJL-UHFFFAOYSA-N 465.959 2.877 0 40 JFAB CCOc1ccc(N(CC(=O)Nc2ccccc2C(=O)NCc2cccnc2)S(C)(=O)=O)cc1 408630469 VAIMDUIKHZUPRR-UHFFFAOYSA-N 482.562 2.815 0 40 JFAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)ccc1OCC(=O)O 408865506 CVXNGYYRKOBVOE-MFOYZWKCSA-N 460.439 2.973 0 40 JFAB NC(=O)C1CCN(C(=O)CN(c2cccc(Cl)c2Cl)S(=O)(=O)c2ccccc2)CC1 409028548 OONLVNIKVLYJGZ-UHFFFAOYSA-N 470.378 2.913 0 40 JFAB CCn1c(SCC(=O)Nc2cc(C(=O)OC)ccc2C(=O)OC)nnc1-c1ccncc1 3501753 QNWPOVPMKFWKPU-UHFFFAOYSA-N 455.496 2.664 0 40 JFAB Cn1c(=O)c2c(nc(CN3CCC(Cc4ccccc4)CC3)n2Cc2ccccc2)n(C)c1=O 8724513 JQMWDCUPZHIGNV-UHFFFAOYSA-N 457.578 2.937 0 40 JFAB COc1ccc(OC)c(-n2c(S)nc(=O)c([C@H]3c4c(cc5c(c4OC)OCO5)CCN3C)c2O)c1 8837385 ZCGVTLFYNAAWTF-LJQANCHMSA-N 499.545 2.559 0 40 JFAB biogenic COC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)C 8876247 WAJQVCFLOCAXOP-KZNAEPCWSA-N 457.612 2.771 0 40 JFAB biogenic Cc1nc2nc(C(F)(F)F)nn2c(C)c1CC(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1 9050701 PCOAJHHBNDUARF-AWEZNQCLSA-N 476.459 2.850 0 40 JFAB COc1ccccc1N1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)Nc2cc(OC)c(OC)c(OC)c2)[C@H]3C1=O 9183643 XBRPBPYANVCKKZ-CCIIEHSASA-N 466.490 2.646 0 40 JFAB CN1C(=O)N(C)C(=O)C2(Cc3cc(NC(=O)c4ccc(F)cc4)ccc3N3CCC[C@H]32)C1=O 9253580 ZJPNUTOQQXDHAL-IBGZPJMESA-N 450.470 2.640 0 40 JFAB COc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 9424096 XIRUWZJTVKNATM-DEOSSOPVSA-N 499.633 2.712 0 40 JFAB O=C(NC[C@H]1COc2ccccc2O1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 9479366 KDITZZJNCZCXPI-NRFANRHFSA-N 470.591 2.922 0 40 JFAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)c2nc3nccc(C)n3n2)cc1 9562515 WJRGBNYLXBJCPS-OAQYLSRUSA-N 470.489 2.976 0 40 JFAB CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OS(=O)(=O)c1ccc(F)cc1F 9761702 UFVCLIKGBVDMOE-UHFFFAOYSA-N 454.382 2.594 0 40 JFAB O=S(=O)(c1ccc(S(=O)(=O)N(Cc2cccs2)C[C@H]2CCCO2)cc1)N1CCCC1 9781516 CBNYBAYLTZZUAV-QGZVFWFLSA-N 470.638 2.903 0 40 JFAB CCOc1ccc(-c2ccc(=O)n(CCNS(=O)(=O)c3ccc4c(c3)C[C@@H](C)N4C(C)=O)n2)cc1 9844863 IYTIJLSVATWCPM-QGZVFWFLSA-N 496.589 2.585 0 40 JFAB COc1ccccc1C(=O)NC(=O)COC(=O)CNC(=O)c1sc2ccccc2c1Cl 9987051 ALRZMCUTZQVMQG-UHFFFAOYSA-N 460.895 2.793 0 40 JFAB CCn1c(SCC(=O)NCc2ccc(N3CCOCC3)nc2)nnc1-c1ccccc1C 10719129 NAVCGEFAAXNQTK-UHFFFAOYSA-N 452.584 2.914 0 40 JFAB CCN(C(=O)[C@@H](C)OC(=O)c1cc(-c2ccco2)nc2c1cnn2C(C)C)[C@@H]1CCS(=O)(=O)C1 11047336 SETUZNBUJMYDEL-HZPDHXFCSA-N 488.566 2.853 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(NC(=O)c3nn(-c4ccccc4F)c(C)cc3=O)CC2)cc1 11554376 AEIIRFIINCYMOK-UHFFFAOYSA-N 484.553 2.572 0 40 JFAB O=C(Cc1ccccc1)NCCn1ncc2c(N3CCN(c4ccc(F)cc4)CC3)ncnc21 11665982 ALXAXRSQFHXHJL-UHFFFAOYSA-N 459.529 2.651 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOC23CCN(S(=O)(=O)c2ccc(F)cc2C)CC3)cc1 12342409 WGYDWGPBXFGFFV-UHFFFAOYSA-N 468.572 2.644 0 40 JFAB O=c1[nH]c2ccc(S(=O)(=O)Nc3ccc(Br)c(C(F)(F)F)c3)cc2[nH]c1=O 12525960 ZZGIZHMMVQQDMB-UHFFFAOYSA-N 464.219 2.799 0 40 JFAB O=C(CSc1ncc(-c2ccc(F)cc2)[nH]1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 12627579 XTQDMCPAUYXVCY-NRFANRHFSA-N 482.537 2.819 0 40 JFAB COc1ccc([C@H](CNC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)N2CCCC2)cc1 13004674 UWEPBOCYZGKYGV-NRFANRHFSA-N 466.003 2.922 0 40 JFAB CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CN1C(=O)N[C@@]2(C[C@H](C)CC(C)(C)C2)C1=O 13021278 BNYPFGNKZYTQGQ-QKFKETGDSA-N 464.513 2.889 0 40 JFAB COc1ccc(C[C@@H](NC(C)=O)C(=O)NC2CCN(C(=O)Nc3ccccc3C)CC2)cc1 13085167 PMPVIRFCXQINEW-HSZRJFAPSA-N 452.555 2.864 0 40 JFAB O=C(CN(Cc1ccco1)C(=O)CCC(=O)Nc1nccs1)NCc1ccc2c(c1)OCO2 13502008 RSVPNOGNCPTFNS-UHFFFAOYSA-N 470.507 2.529 0 40 JFAB COCCNC(=O)[C@H](c1ccc(C)o1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCO2 13508442 LQJXWVVGUNZQSX-DEOSSOPVSA-N 491.504 2.599 0 40 JFAB C[C@H]1CCCN(S(=O)(=O)c2ccc(C(=O)N(C)Cc3nc4ccccc4c(=O)[nH]3)cc2)C1 14234330 FWIXPTPCLPSHOA-INIZCTEOSA-N 454.552 2.616 0 40 JFAB CC(C)C(=O)N1CCN(C(=O)c2ccc(CNS(=O)(=O)c3ccc(F)c(Cl)c3)cc2)CC1 14250142 PUGXMAPVGXGWLF-UHFFFAOYSA-N 481.977 2.898 0 40 JFAB CCn1c(CCC(=O)Oc2ccc(C)cc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 14466335 AQQGCWTZMTXJGA-UHFFFAOYSA-N 457.552 2.924 0 40 JFAB CCOC(=O)C1=C(COC(=O)c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)NC(=O)NC1 16209688 IKZYVTIGLISWBC-UHFFFAOYSA-N 476.489 2.835 0 40 JFAB COc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2cc(C)ccc2C)c1 17026329 LPAHNILAPZKXHQ-UHFFFAOYSA-N 492.561 2.591 0 40 JFAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NC(=O)Cn3cnc4ccccc4c3=O)cc2)C1 18223382 SKYXEGBROSJVLT-IRXDYDNUSA-N 454.552 2.702 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccc(OC)c(OC)c3)C2)cc1C 20016783 PWCBTLMPCUFPPX-GOSISDBHSA-N 462.568 2.738 0 40 JFAB O=C(OCC(=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1)c1ccc(OC[C@@H]2CCCO2)cc1 21466336 HDCLJQVQRAELJU-UNMCSNQZSA-N 473.547 2.622 0 40 JFAB COc1ccc(CN2CCN(C(=O)c3ccc(S(=O)(=O)NCc4ccco4)cc3)CC2)cc1 22087497 SIZAUBJKWRHEHS-UHFFFAOYSA-N 469.563 2.725 0 40 JFAB Cn1c(SCC(=O)NC2c3ccccc3-c3ccccc32)nnc1[C@H]1CCS(=O)(=O)C1 24778304 ZOKQQKPSBRKXFK-AWEZNQCLSA-N 454.577 2.696 0 40 JFAB O=C(c1cccc(S(=O)(=O)NCc2ccccc2)c1)N1CCN(c2ccccc2O)CC1 26529256 GDMSKFBXSYYWQZ-UHFFFAOYSA-N 451.548 2.833 0 40 JFAB Cc1cccc(NS(=O)(=O)c2cc(NC(=O)Cc3ccc(S(N)(=O)=O)s3)ccc2C)c1 31781402 LYQCKBMWCFGMMT-UHFFFAOYSA-N 479.605 2.994 0 40 JFAB COc1c2c(c(NC(=O)c3nn(-c4ccc(Cl)cc4)ccc3=O)c3c1OCO3)CCN(C)C2 32123927 PPFMVEMBSWPPHC-UHFFFAOYSA-N 468.897 2.863 0 40 JFAB biogenic Cc1cccc(CN2CCN(C(=O)COC(=O)[C@H](Cc3ccccc3)NC(=O)c3ccco3)CC2)c1 32671901 GRSMFFKMUKNYHL-DEOSSOPVSA-N 489.572 2.817 0 40 JFAB CCOc1ccc(N2C[C@H](C(=O)Nc3ccccc3S(=O)(=O)N3CCCC3)CC2=O)cc1 40060172 AKLRHARRCIWVAU-QGZVFWFLSA-N 457.552 2.861 0 40 JFAB COc1cccc(Cn2nnc3c(=O)n(CC(=O)Nc4ccccc4C(F)(F)F)cnc32)c1 40478121 CUVYCMCEYOXEKW-UHFFFAOYSA-N 458.400 2.702 0 40 JFAB COc1ccc(CCNC(=O)Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3ccccc32)cc1 51357943 XBIJQWLJBTVPSD-UHFFFAOYSA-N 461.493 2.718 0 40 JFAB O=C(Cn1nc2c(-c3nc(-c4ccc(Cl)cc4)no3)cccn2c1=O)NCc1ccco1 57503237 PMQACICMVMQGNF-UHFFFAOYSA-N 450.842 2.776 0 40 JFAB COc1ccc2[nH]c(=O)c(CN(Cc3cccs3)Cc3nnnn3C[C@@H]3CCCO3)cc2c1 57607882 XMNKJQSYXTVBJU-IBGZPJMESA-N 466.567 2.966 0 40 JFAB Cc1cc(C)n(-c2cc(N3CCC[C@H](C(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)C3)ncn2)n1 70656076 DCJFFKGKZHNTGD-FQEVSTJZSA-N 486.580 2.932 0 40 JFAB COc1ccc(CCC(=O)N2CCCN(C(=O)[C@H]3CC(=O)N(CCc4ccccc4)C3)CC2)cc1 72280472 UJTAQULLPJHQPK-DEOSSOPVSA-N 477.605 2.780 0 40 JFAB COc1ccc(NC(=O)COC(=O)COc2ccc(I)cc2)c(OC)c1 72330981 LENSFIGGEMERAA-UHFFFAOYSA-N 471.247 2.869 0 40 JFAB Cc1cc(-n2c(C)cc(C(=O)CN(C)CC(=O)N3CCN(Cc4ccccc4)CC3)c2C)no1 84080271 CEYLODQUXWGTKT-UHFFFAOYSA-N 463.582 2.849 0 40 JFAB O=c1[nH]c2ccc(S(=O)(=O)N3CCCN(c4nc(C(F)(F)F)nc5ccccc45)CC3)cc2o1 95541053 SLFZLXLYKASHQN-UHFFFAOYSA-N 493.467 2.984 0 40 JFAB COC(=O)C1CCN(C(=O)[C@H]2CC[C@H](CNS(=O)(=O)c3ccc(Cl)cc3)CC2)CC1 101499967 KTJVIJSEOYFOPZ-IYBDPMFKSA-N 456.992 2.836 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 224208058 RGXAZKYRYZHXLJ-NRFANRHFSA-N 481.565 2.983 0 40 JFAB COc1cc(-c2noc(CCCC(=O)N3C[C@H]4C[C@H](C3)c3cccc(=O)n3C4)n2)cc(OC)c1OC 253412039 PSDJRLCAASUBCL-SJLPKXTDSA-N 494.548 2.893 0 40 JFAB COc1ccc(CN2CC[C@H](O)[C@@](O)(COc3ccc(F)cc3)C2)cc1OCCn1cc(C)cn1 585281176 GAWQNXFJEPQSPN-UIOOFZCWSA-N 485.556 2.795 0 40 JFAB Cc1cc(OC[C@]2(CC(=O)N3CCOCC3)CN(C(=O)C[C@@H]3CCCCO3)CCO2)ccc1Cl 585286466 PFCTWQBCVADQSX-CPJSRVTESA-N 495.016 2.833 0 40 JFAB Cc1ccc(C(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2C)cc1 883729 MGIROHYCCKQFQH-UHFFFAOYSA-N 472.592 2.786 0 40 JFAB CCCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(C)N=3)c2ccccc21 2286602 HBNQLYQFYGWBSP-AGGMBTAESA-N 473.554 2.535 0 40 JFAB Cc1cc(C)c(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)c(C)c1 3273833 KVZBAMOFFHELSS-UHFFFAOYSA-N 460.552 2.737 0 40 JFAB COC(=O)c1ccc2c(=O)n(CCCCCC(=O)N3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]c2c1 4004619 XFDZCKATTNSGJZ-UHFFFAOYSA-N 496.539 2.525 0 40 JFAB CC[C@H]1CN(S(=O)(=O)c2ccc(OC)cc2)CC[C@H]1CC(=O)N1CCC(C(=O)OC)CC1 5415212 VAPVWMNYOXEXBB-HKUYNNGSSA-N 466.600 2.534 0 40 JFAB biogenic,in-vitro Cc1ccc(C(=O)N[C@@H]2CS(=O)(=O)C[C@H]2NC(=O)c2ccc(C)c(Cl)c2)cc1Cl 8815718 HUTDVQPMRQDVLO-QZTJIDSGSA-N 455.363 2.936 0 40 JFAB CC(C)C[C@H](NC(=O)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1)C(=O)O 9087526 UXIIJUVUZYTBCC-SFTDATJTSA-N 489.613 2.977 0 40 JFAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)NCc1cccs1 9315509 LKNDWRQKCNVBTM-UHFFFAOYSA-N 470.572 2.968 0 40 JFAB O=C(c1ccc(N2CCCC2=O)cc1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 9477424 INJBHONHYMKASC-UHFFFAOYSA-N 477.952 2.975 0 40 JFAB CN(C(=O)CSc1nnc(-c2ccccc2F)n1-c1ccccc1)[C@H]1CCS(=O)(=O)C1 9509952 PSAUMWXCAHDOQK-INIZCTEOSA-N 460.556 2.811 0 40 JFAB CS(=O)(=O)c1ccc(Cl)c(NC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c1 9619059 DDXTUEQCJUYWNB-GFCCVEGCSA-N 450.900 2.506 0 40 JFAB NC(=O)c1ccc(NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)cc1 9663821 WLBAZKFXLIEGHP-UHFFFAOYSA-N 493.969 2.799 0 40 JFAB Cc1cc(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)Nc2ccccc2F)ccc1F 9748407 OLFIDEUXWCXUDA-MRXNPFEDSA-N 465.522 2.961 0 40 JFAB O=C(c1ccc(Cn2nnc3ccccc32)cc1)N1CCN(S(=O)(=O)c2cccs2)CC1 9783669 AIBIRCLRIRJCRS-UHFFFAOYSA-N 467.576 2.688 0 40 JFAB Cn1cnc2c1c(=O)n(CCCSc1nnc(-c3ccco3)n1C1CCCCC1)c(=O)n2C 9953294 BMWYAWCRCWDNMA-UHFFFAOYSA-N 469.571 2.973 0 40 JFAB O=S(=O)(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(OC(F)(F)F)cc1 10342340 NKCWGQKGLWZREV-UHFFFAOYSA-N 474.442 2.977 0 40 JFAB CCOC(=O)N1CCN(C(=O)C(=O)c2cn(CC(=O)N3CCCCCC3)c3ccccc23)CC1 10454857 QBMRNAWSTSMJSL-UHFFFAOYSA-N 468.554 2.527 0 40 JFAB O=C(/C=C/c1ccc(Br)o1)OCC(=O)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 11194130 SNXNJLPJJQZRPU-MNDMWVCDSA-N 482.352 2.814 0 40 JFAB O=C(O)C[C@@H]1CCN(C(=O)Cc2ccccc2)C[C@@H]1CCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 12480838 JHWGZDACLDXELJ-NEWJYFPISA-N 477.605 2.840 0 40 JFAB biogenic,in-vitro O=C(c1ccc(S(=O)(=O)C(F)F)cc1)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@H]1CCCO1 12936039 SCOVKZAOERYWIR-OAHLLOKOSA-N 477.489 2.741 0 40 JFAB C[C@H]1C[C@@H](C)CN(C(=O)Cn2c(=O)c3c(ncn3Cc3ccccc3)n(Cc3ccccc3)c2=O)C1 13526704 BJBDUYUFBVFSIT-OYRHEFFESA-N 485.588 2.961 0 40 JFAB COc1cccc(-c2nc(S(=O)(=O)c3ccc4c(c3)OCCO4)c(N3CCOCC3)o2)c1 13684514 DPFKDPWSAKBNJA-UHFFFAOYSA-N 458.492 2.791 0 40 JFAB O=S(=O)(c1cccs1)N1CCC[C@H](c2nc(O)c3nnn(Cc4ccccc4)c3n2)C1 13997837 KIIPUHAXEIHPBM-HNNXBMFYSA-N 456.553 2.605 0 40 JFAB C[C@H](c1ccccc1)N1C[C@H](C(=O)N2CCN(CC(=O)Nc3cccc(F)c3)CC2)CC1=O 14083701 PTSLGKNXZPDBAS-UYAOXDASSA-N 452.530 2.518 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3cc4ccccc4o3)C2=O)cc1 15397409 LFAIJHKAZNBGAW-XMMPIXPASA-N 498.561 2.869 0 40 JFAB COc1ccc(CN(C(=O)c2cc(=O)c3cc(C)ccc3o2)[C@@H]2CCS(=O)(=O)C2)cc1OC 15831146 CRVKPAFPZYEGJX-QGZVFWFLSA-N 471.531 2.948 0 40 JFAB CCN(CC(=O)N1CCN(c2ccccc2OC)CC1)S(=O)(=O)c1ccc(Cl)cc1 16678360 XYMJPZCCTYIAOK-UHFFFAOYSA-N 451.976 2.708 0 40 JFAB Cc1cc(F)ccc1S(=O)(=O)N1CCCC[C@@H]1CCNC(=O)C(=O)Nc1ccc(F)cc1 16689741 HCGNMESYJKWQDA-LJQANCHMSA-N 465.522 2.961 0 40 JFAB O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1 17908887 SZFWLWXCPFFKDX-UHFFFAOYSA-N 481.452 2.573 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1 19935717 VBOJYOVACLIUDI-UHFFFAOYSA-N 466.487 2.666 0 40 JFAB COCCCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3cc(C(C)C)no3)nnc12 21326529 RMTQEXOUXARISF-UHFFFAOYSA-N 456.528 2.923 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)c1cn2c(C)cccc2n1 21465912 OKLMGKDVANEFEV-UHFFFAOYSA-N 486.550 2.621 0 40 JFAB COc1ccc(C)c(S(=O)(=O)N2CCC[C@@H]2C(=O)N2CCN(c3ccc(F)cc3)CC2)c1 22230077 NUOJOIHWJPTPDO-OAQYLSRUSA-N 461.559 2.645 0 40 JFAB CCCn1c(CCC(=O)N2CCN(C/C=C/c3ccccc3)CC2)nc2cc(S(N)(=O)=O)ccc21 23935395 DOSNJMVJOABTLK-RMKNXTFCSA-N 495.649 2.884 0 40 JFAB COCCn1cnc2c1c(=O)n(Cc1coc(-c3ccccc3)n1)c(=O)n2Cc1ccccc1 25832487 JSYVUVFBCHOMLW-UHFFFAOYSA-N 457.490 2.758 0 40 JFAB COc1c(Br)cc(Cl)cc1S(=O)(=O)Nc1ccc(S(C)(=O)=O)nc1 32932329 RXROVRZABUAYLY-UHFFFAOYSA-N 455.739 2.710 0 40 JFAB CCCn1c(=O)c2sccc2n2c(CCC(=O)NCc3cc(OC)ccc3OC)nnc12 35528295 JYNURHXGSCWBMJ-UHFFFAOYSA-N 455.540 2.782 0 40 JFAB Cc1[nH]c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)nc1Cc1ccccc1 36389648 MKFKSOQVMICOOD-UHFFFAOYSA-N 499.662 2.976 0 40 JFAB C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@@H]3[C@@H]4C[C@@H](O)[C@@]5(O)C[C@@H](O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C 38140889 JASYOPOIUHUBJK-USEXZEFUSA-N 464.643 2.850 0 40 JFAB biogenic CCOC(=O)C1CCN(C(=O)Cn2c(=O)n(-c3cc(C)cc(C)c3)c(=O)c3sccc32)CC1 57492322 TXGYFCKFDLUMTH-UHFFFAOYSA-N 469.563 2.632 0 40 JFAB CC[C@]1(C)NC(=O)N(NC(=O)CN(Cc2ccc3c(c2)OCO3)[C@@H]2CCC[C@H](C)[C@@H]2C)C1=O 58357756 IGEINUXKIDZWTK-JIYWGDOCSA-N 458.559 2.794 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCSCCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 68604660 NWSFUPUKNHVFAT-UHFFFAOYSA-N 454.639 2.732 0 40 JFAB CCCCNC(=O)CSc1ncc(S(=O)(=O)c2ccc(Br)cc2)c(O)n1 71765046 JSZDSJLSWQOOSP-UHFFFAOYSA-N 460.375 2.786 0 40 JFAB CCSc1nnc(NC(=O)CSC(=S)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)s1 113480882 WZUSSDCKHORBRL-RYUDHWBXSA-N 467.667 2.888 0 40 JFAB Cc1n[nH]c(SCCNC(=O)CCc2ccc(S(=O)(=O)NC3CCCCC3)cc2)n1 222851976 BZKWEKTXIPBOOQ-UHFFFAOYSA-N 451.618 2.565 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 222935525 IXIVYZDWTAYBAV-LJQANCHMSA-N 451.976 2.659 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 222952096 YPQGROGKWJKCHY-GOSISDBHSA-N 463.575 2.762 0 40 JFAB COC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2nc(-c3ccc(OC)c(OC)c3)no2)c1 223617518 QFTMWJHIWJATIG-UHFFFAOYSA-N 467.887 2.672 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 223785778 GRFATWORTYLDCZ-KRWDZBQOSA-N 463.575 2.708 0 40 JFAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 224305664 CKYAVPBJNATRAL-UIFIKXQLSA-N 457.546 2.656 0 40 JFAB COc1ccccc1N(CCCC(=O)NCc1ccccc1CN1CCCC1=O)S(C)(=O)=O 224388574 FROWQBWJLIUARP-UHFFFAOYSA-N 473.595 2.680 0 40 JFAB COc1ccccc1N(CCCC(=O)NCc1nc(-c2cccc(C)c2)no1)S(C)(=O)=O 224862117 VUJDKYXOTVKPJQ-UHFFFAOYSA-N 458.540 2.916 0 40 JFAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1cc(C(=O)OC)ccc1OC 225162138 AWRJWCNYUVGKIJ-GOSISDBHSA-N 450.513 2.674 0 40 JFAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)NCCCN1c2ccccc2C[C@@H]1C 225733641 NDXJXKZAYQGIKC-SFHVURJKSA-N 459.612 2.836 0 40 JFAB CC(C)Oc1ccc([C@H]2CN(C(=O)c3ccnc(N4CCN(C)CC4)c3)[C@@H]3CCNC[C@H]23)cc1 257240405 HTHMTHKBKLTYSN-UBFVSLLYSA-N 463.626 2.838 0 40 JFAB O=C(C[C@]1(COc2ccccc2)CCCN(S(=O)(=O)c2ccc(F)cc2)C1)N1CCOCC1 257332635 XYBUPSHTVVQNIJ-XMMPIXPASA-N 476.570 2.925 0 40 JFAB CCOC(=O)C1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(OCC)c(C)c3)CC2)CC1 408557799 HUQPIAPJSWCVGT-UHFFFAOYSA-N 466.600 2.596 0 40 JFAB O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)c(Cl)c2)C1)Nc1ccc(F)cc1 408659424 SIOWBEPSWRXEKQ-LBPRGKRZSA-N 468.268 2.808 0 40 JFAB O=C(CSc1nc(=Nc2ccccc2)nc(N2CCOCC2)[nH]1)Nc1ccc(Cl)cc1O 409390905 MEHZDIDDXXGYQS-UHFFFAOYSA-N 472.958 2.964 0 40 JFAB Cc1nc(CN2CC[C@]3(CN(C(=O)c4csnn4)C[C@@H]3c3cn(C(C)C)cn3)C2=O)cs1 585106428 FVFRJXYPNPJUCA-IIBYNOLFSA-N 471.612 2.739 0 40 JFAB O=C1CN2CCN(C(=O)NC3CCCC3)C[C@@H]2COc2ccc(-c3cccnc3F)cc2N1 1772594577 MZYOSWCDANDCHP-GOSISDBHSA-N 453.518 2.857 0 40 JFAB CC(=O)N1CC[C@H]2CC[C@@H](CN(C(=O)c3cn(C)nn3)Cc3ccccc31)N2Cc1cccnc1 2037946943 TUQIWJIFFUKHMM-PKTZIBPZSA-N 473.581 2.642 0 40 JFAB O=C(O)COCCOC(=O)COCCOC(=O)CCC(=O)c1ccc(-c2ccccc2)cc1 2061000624 ATKIQTGEEXVUJT-UHFFFAOYSA-N 458.463 2.521 0 40 JFAB CCc1cccc(C)c1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1 1347179 SJMPOXDIFZDEOD-GOSISDBHSA-N 454.556 2.573 0 40 JFAB O=C(Nc1ccccc1)N1CCC(C(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)CC1 4195243 LOHBIHVWAMZMCB-UHFFFAOYSA-N 474.558 2.603 0 40 JFAB COC(=O)[C@H]1[C@H]2C[C@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)CC(C)=O)[C@H]1OC 8614382 QBZQSENKKXVNNZ-FKSFPIODSA-N 498.576 2.811 0 40 JFAB O=C(Nc1nnc(-c2ccco2)s1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 8736048 FQGHLSLPOHRZOY-UHFFFAOYSA-N 454.917 2.725 0 40 JFAB CC(C)[C@@H](NC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1)c1nc2ccccc2[nH]1 9125446 WPTFPOOALXECBV-HXUWFJFHSA-N 462.597 2.701 0 40 JFAB COc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1C(=O)N1CCCC1 9191842 DGNHOGAUKBWDTK-UHFFFAOYSA-N 470.551 2.530 0 40 JFAB CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(OC)cc2)C1)C(=O)NCc1ccco1 9340253 IVOOEWKJQBOGKK-HMFYCAOWSA-N 491.610 2.536 0 40 JFAB CCn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCC(=O)N[C@@H]1CCCC[C@@H]1C 9426885 XRHOURCMRFPCAG-GOEBONIOSA-N 459.572 2.744 0 40 JFAB C[C@H](NC(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(-n2cncn2)cc1 9456809 KFLFHALTYGSIMP-SFHVURJKSA-N 453.568 2.862 0 40 JFAB CCCOC(=O)c1ccc(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)cc1 9509374 CXPVCUUQRFLSQZ-UHFFFAOYSA-N 462.524 2.535 0 40 JFAB O=C(CSc1nnc(NC(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)s1)NCc1ccco1 9517962 WXCDYYPXHZEPPS-GFCCVEGCSA-N 475.527 2.670 0 40 JFAB Cc1ccc(N2C[C@H](C(=O)Nc3nnc(SCC(=O)NC[C@@H]4CCCO4)s3)CC2=O)cc1C 9517974 RKAFCMRANSDDKQ-WBVHZDCISA-N 489.623 2.534 0 40 JFAB Cc1cc(C)c(S(=O)(=O)N2CCOC23CCN(S(=O)(=O)c2ccc(F)cc2)CC3)c(C)c1 9708502 HUKHKRLAJVIAQO-UHFFFAOYSA-N 482.599 2.953 0 40 JFAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(C/C=C\c3ccccc3)CC1)n2CCc1ccccc1 9714501 DHVPYSGOONILHG-JYRVWZFOSA-N 470.577 2.501 0 40 JFAB Cc1c(NC(=O)CCC(=O)N2CCN(c3ccc(F)cc3)CC2)c(=O)n(-c2ccccc2)n1C 9805951 IIQUKQBLBGZUIU-UHFFFAOYSA-N 465.529 2.691 0 40 JFAB O=C(Nc1ccc(N2CCOCC2)cc1)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1 9945556 KOGQWAKLWJBZCW-UHFFFAOYSA-N 495.557 2.983 0 40 JFAB O=C(CNc1ccccc1I)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 10179497 REWCGUVHWXZLAI-OAHLLOKOSA-N 470.332 2.923 0 40 JFAB Cc1cccc2c(=O)[nH]c(COC(=O)C3CCN(c4ccc5nnc(C(F)(F)F)n5n4)CC3)nc12 11053602 SSTNPKSUJXBGQA-UHFFFAOYSA-N 487.442 2.648 0 40 JFAB COc1ccc(-c2cc(C(=O)NCCc3cn4ccccc4n3)nn2[C@@H]2CCS(=O)(=O)C2)cc1 11906186 MJFDQFQLVYGLMT-LJQANCHMSA-N 479.562 2.539 0 40 JFAB CCn1c(Cc2ccccc2)nnc1SCC(=O)N(Cc1ccco1)[C@@H]1CCS(=O)(=O)C1 11971744 JQIFYFGCANQFFJ-GOSISDBHSA-N 474.608 2.790 0 40 JFAB Cc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NC[C@H](c1ccco1)N1CCCCCC1 11998455 WQOZBKZBDGLBBP-LJQANCHMSA-N 495.623 2.550 0 40 JFAB O=C(/C=C\c1ccc2c(c1)OCO2)NCCn1ncc2c(=O)n(Cc3cccc(Cl)c3)cnc21 12071440 QEEJMYFVINFMQF-ALCCZGGFSA-N 477.908 2.853 0 40 JFAB O=C(CSc1nc2ccccc2s1)N1CCc2cc(S(=O)(=O)N3CCOCC3)ccc21 12421810 RGYVUVUWJRQCJT-UHFFFAOYSA-N 475.617 2.999 0 40 JFAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)CSc1nccn1-c1cccc(F)c1 12813941 QNOVTANALNURRE-IBGZPJMESA-N 491.614 2.935 0 40 JFAB CC[C@H](C)[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1cccc(C(=O)NC2CC2)c1 12908689 UABHGDKHFNKZCI-VBKZILBWSA-N 454.552 2.671 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)C[C@](O)(c2ccco2)C(F)(F)F)cc1 12909073 BBELFMKIRRGMMN-IBGZPJMESA-N 492.472 2.632 0 40 JFAB O=C(COC(=O)c1cc2c(s1)CCCCC2)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 13057813 SIYDHVXAQUCDGZ-UHFFFAOYSA-N 478.592 2.833 0 40 JFAB CCOC(=O)c1c(C)[nH]c(C(=O)N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)c1C 14694006 SWZIQZYXJKSDFS-UHFFFAOYSA-N 487.500 2.974 0 40 JFAB Cc1cc(C)c(S(=O)(=O)N2CCN(c3ncnc4c3nnn4-c3ccc(F)cc3)CC2)c(C)c1 15884140 XOPHVVPMUHVRSX-UHFFFAOYSA-N 481.557 2.786 0 40 JFAB O=S(=O)(c1cccc2nsnc12)N1CCN(C[C@@H](O)COc2cccc3ccccc23)CC1 19078359 MKQMTHYTTLPKHN-GOSISDBHSA-N 484.603 2.591 0 40 JFAB CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)N3CCN(CC)CC3)cc2c1 19940710 YBCCGRYLEXZYMN-DEOSSOPVSA-N 457.582 2.852 0 40 JFAB CCCCCn1c(=O)[nH]c2cc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc2c1=O 20116980 CIEDGRWWCWXCMK-UHFFFAOYSA-N 478.549 2.567 0 40 JFAB COC(=O)CC[C@H](NC(=O)N1CCc2nc[nH]c2[C@@H]1c1cccc(Cl)c1Cl)C(=O)OC 20745737 LMOIXKZXKSJUCB-KSSFIOAISA-N 469.325 2.868 0 40 JFAB CN(Cc1ccc(Br)cc1)C(=O)CN1CCN(CC(=O)Nc2ccc(F)cc2)CC1 22931203 BWIBNLSGMHSQMG-UHFFFAOYSA-N 477.378 2.803 0 40 JFAB COc1cccc([C@H](c2sc3nc(C)nn3c2O)N2CCN(C(=O)c3ccco3)CC2)c1 23157932 SZSHZEAYBDBMKG-GOSISDBHSA-N 453.524 2.954 0 40 JFAB COc1ccc(NC(=O)N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)cc1 23232843 OLFRCHDPVKDLQO-UHFFFAOYSA-N 454.346 2.996 0 40 JFAB C[C@@]1(c2ccc3c(c2)CCC3)NC(=O)N(CN2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)C1=O 23866898 XRYVWLMNKLLWFY-MHZLTWQESA-N 490.560 2.979 0 40 JFAB Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1 30965804 ACYZKOSRVACVAF-QFIPXVFZSA-N 493.589 2.636 0 40 JFAB COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C[C@H](NC(N)=O)c1cccc(Br)c1 32991046 NMSONVKDXLQGTG-OALUTQOASA-N 487.354 2.930 0 40 JFAB COc1cc([C@@H]2CC(=O)N=C3NC=NN32)ccc1OCC(=O)Nc1ccc(Br)cc1F 38198246 LCHIYMRWDYFUMD-HNNXBMFYSA-N 490.289 2.790 0 40 JFAB CCN1CCN(c2ncc(-c3cc(=O)[nH]c(N4CCN(c5ccc(Cl)cc5)CC4)n3)c(C)n2)CC1 39383787 MVGATTXCXBSPJZ-UHFFFAOYSA-N 495.031 2.657 0 40 JFAB COc1cccc(CNC(=O)Cn2c(=O)n(-c3cccc(C)c3)c(=O)c3sccc32)c1OC 57490174 LGSVYAOCSWVCFI-UHFFFAOYSA-N 465.531 2.856 0 40 JFAB Cc1nn(C)c(Cl)c1C(=O)NC[C@H](Cc1ccccc1)NC(=O)c1c(C)nn(C)c1Cl 58008964 HVIYWFANRAVQEV-HNNXBMFYSA-N 463.369 2.848 0 40 JFAB Cc1cccc(NC(=O)CN2CCN(C(=O)c3nn(-c4ccccc4F)c(C)cc3=O)CC2)c1C 58173864 ZEPQTBOLXNMUKR-UHFFFAOYSA-N 477.540 2.693 0 40 JFAB COc1ccc(CCC(=O)N2CCCN(C(=O)[C@@H]3CC(=O)N(CCc4ccccc4)C3)CC2)cc1 72280471 UJTAQULLPJHQPK-XMMPIXPASA-N 477.605 2.780 0 40 JFAB CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](C(=O)O)C(C)C)CC1 100773644 TYRDUZJIWSFRSM-XWTMOSNGSA-N 487.663 2.781 0 40 JFAB CCOC(=O)CCN1C(=O)[C@@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5cccs5)[C@H]34)[C@@H]2C1=O 101262688 RBCZJILDZWSGIA-LOPXSZKBSA-N 490.628 2.924 0 40 JFAB COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)N3C[C@@]4(C)C[C@H]3CC(C)(C)C4)=C2)cc1OC 101560367 VCWBHFBQKHUVMG-MWTRTKDXSA-N 461.584 2.994 0 40 JFAB CC1CCC2(CC1)NC(=O)N(NC(=O)COC(=O)C13C[C@H]4C[C@@H](CC(Br)(C4)C1)C3)C2=O 102395922 VGSILRCRTIIQKH-PEZSRWHCSA-N 496.402 2.795 0 40 JFAB COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3cc(C)ccc3OC)CC2)cc1OC 107619735 QNGRFYFHBXAKAY-UHFFFAOYSA-N 476.595 2.780 0 40 JFAB CCc1ccc(O[C@@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ccc(C(=O)O)cc3)n2C)cc1 143126517 UDJYYMGGMVDGHK-HNNXBMFYSA-N 497.577 2.890 0 40 JFAB CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O 222415002 BXOOXABWHLSXPC-INIZCTEOSA-N 482.002 2.586 0 40 JFAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N[C@@H](C)COc1ccc(OC)cc1 223172050 QLWYZOUEENAEFT-HRAATJIYSA-N 450.557 2.832 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 223410135 OBLTZCIVEIQAJQ-FQEVSTJZSA-N 482.002 2.523 0 40 JFAB CC(=O)Nc1nnc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)s1 224540968 SWYKDBJVLQKUJD-UHFFFAOYSA-N 457.581 2.592 0 40 JFAB COc1ccc(OC)c([C@H](C)NC(=O)CCc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)c1 225462041 AOLCDOXMBKOMSY-KRWDZBQOSA-N 492.594 2.543 0 40 JFAB COc1ccc(CNC(=S)Nc2nc(Sc3ncccn3)cc(N3CCOCC3)n2)cc1 225931056 WEUAQEYHCLAFMV-UHFFFAOYSA-N 469.596 2.750 0 40 JFAB Cc1cc(Oc2ccc(C(N)=O)cc2)nc([C@@H]2CCCCN2C(=O)CN(C)C2CCN(C)CC2)n1 257216523 CUWPGOVAXLZEOO-QFIPXVFZSA-N 480.613 2.756 0 40 JFAB COc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(OC)ccc3OC)C2)c(OC)c1 408556846 DVFYZTRRPYYWIC-HNNXBMFYSA-N 464.540 2.760 0 40 JFAB O=C(CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1)NCCN1CCOCC1 408576186 SWUBDPPPQLEQBW-UHFFFAOYSA-N 472.394 2.637 0 40 JFAB Cc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NC[C@@H]4CCCO4)CC3=O)cc2)c(C)c1 408615337 PAHWVYYJDIVXQV-UGKGYDQZSA-N 465.550 2.969 0 40 JFAB CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)CCn3ccnc3)CCO2)C1=O 643557902 ZMMNRZGYOPFCQK-RUZDIDTESA-N 454.571 2.525 0 40 JFAB O=C([C@@H]1C[C@H](O)CN1C(=O)Cc1ccccc1F)N1CCC[C@H]1C[C@@H](O)c1ccc(F)cc1 1636811435 MUJQDCCPXZAHAQ-BAMDZGJYSA-N 458.505 2.584 0 40 JFAB COc1ccccc1C(=O)N1CCN2CC(=O)Nc3cc(-c4cccnc4)ccc3OC[C@@H]2C1 1772594455 BKQJCQRBUCBESN-FQEVSTJZSA-N 458.518 2.915 0 40 JFAB O=C(OCCCCN1C(=O)c2ccccc2C1=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 2644062 CRJIDGQTQHNGMT-UHFFFAOYSA-N 456.520 2.704 0 40 JFAB O=C(COC(=O)c1ccc(Br)o1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 2660233 BJDQCQJHTXSKDW-UHFFFAOYSA-N 457.302 2.622 0 40 JFAB CC(C)CCNC(=O)[C@H](C)N(Cc1ccc2c(c1)OCO2)C(=O)Cn1nnc(-c2ccc(F)cc2)n1 6134342 KHZFEVVNPWAYMO-KRWDZBQOSA-N 496.543 2.788 0 40 JFAB CCn1c(Cn2nnc(-c3ccccc3)n2)nnc1SCC(=O)Nc1ccc(OC)cc1 6878367 LALMENANXHMOMC-UHFFFAOYSA-N 450.528 2.739 0 40 JFAB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)cc3)c(=O)n2[C@H]1c1ccccc1OC 8438141 MXJQBPXKILUEMR-QFVBLGFASA-N 477.586 2.818 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)[C@@H]1CC(=O)N(c2cccc3ccccc23)C1 8900319 NXRBNCUGEFVHFK-LJQANCHMSA-N 479.558 2.852 0 40 JFAB Cn1c(Cc2nnn(Cc3ccc(Cl)cc3Cl)n2)nnc1SCC(=O)NC(C)(C)C 9410108 MVGWCFOAHQSEPU-UHFFFAOYSA-N 469.402 2.754 0 40 JFAB COc1cc(/C=C\C(=O)NCCc2cc3c(OC)ccc(OC)c3[nH]c2=O)cc(OC)c1OC 9428199 CFGBSGUSXZIQSL-TWGQIWQCSA-N 468.506 2.943 0 40 JFAB COc1ccc(OC)c(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)c1 9491378 JXMJWPPZYNUIDI-UHFFFAOYSA-N 489.594 2.967 0 40 JFAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)NCc1ccco1 9540430 XDVDJRCTMRTAGY-UHFFFAOYSA-N 454.504 2.894 0 40 JFAB CCS(=O)(=O)c1ccc(-c2ccc(NS(=O)(=O)c3ccc(OC)cc3OC)cc2)nn1 9650650 AIWJONCBSQLALX-UHFFFAOYSA-N 463.537 2.755 0 40 JFAB COc1ccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4ccc(C(C)C)cc4)C(=O)[C@@H]32)cc1OC 9836062 COHCLPJLICIBIM-NHCUHLMSSA-N 451.483 2.759 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(NC(=O)c3ccc4cc(OC)ccc4n3)CC2)cc1 11192825 RQDOOGCSFUEMND-UHFFFAOYSA-N 455.536 2.835 0 40 JFAB CCOC(=O)c1c(NC(=O)CN(C)Cc2ccc(O)c(OC)c2)sc(C(=O)OC)c1C 12762974 LYHKHZJNHWGIQS-UHFFFAOYSA-N 450.513 2.805 0 40 JFAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CN(C)Cc2c(C)nn(-c3ccccc3)c2C)C1=O 12818737 HCXAJKQMOPJDFA-SANMLTNESA-N 474.565 2.809 0 40 JFAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 12982664 YQVLAUPOVRGVTJ-QFIPXVFZSA-N 455.536 2.610 0 40 JFAB C[C@H](NC(=O)CN1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)c1ccccc1 13038406 GSIZLAULLHTPNL-INIZCTEOSA-N 455.502 2.889 0 40 JFAB O=C(Nc1cc2c(cc1C(=O)O)OCCCO2)c1ccc(S(=O)(=O)N2CCCCC2)cc1 13117734 NNEVSBYWEPQOGM-UHFFFAOYSA-N 460.508 2.973 0 40 JFAB COc1ccc(S(=O)(=O)N[C@H](CCC(N)=O)C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1 13137972 OWWFIVUCFHXKJJ-HSZRJFAPSA-N 497.573 2.825 0 40 JFAB O=C(CN(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccccc1)NCc1ccc(F)cc1 13502777 BSMXPNNVCLDGKG-UHFFFAOYSA-N 475.567 2.511 0 40 JFAB COc1ccc(OC)c(NC(=O)[C@H]2C[C@H]([C@@H](C)O)N[C@]23C(=O)Nc2c(Cl)cc(C)cc23)c1 13609431 OGUNXSMESNSKAI-MBHFENSISA-N 459.930 2.811 0 40 JFAB COc1ccccc1-c1nc(S(=O)(=O)c2ccc3c(c2)OCCO3)c(N2CCOCC2)o1 13735690 AVJRJTNTPSLFRI-UHFFFAOYSA-N 458.492 2.791 0 40 JFAB Cc1ccc(N2C[C@H](c3nnc(NC(=O)CS(=O)(=O)c4ccccc4)s3)CC2=O)cc1 13944597 DDWCWANSCXNUQA-OAHLLOKOSA-N 456.549 2.779 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc1 13948306 MZCYGTDSYPMMDK-UHFFFAOYSA-N 464.525 2.851 0 40 JFAB C[C@H](NC(=O)CN1C[C@@H](C(=O)N2CCOCC2)Oc2ccccc21)c1ccc(Br)cc1 15048532 SWHMOGPOKVQEBN-KKSFZXQISA-N 488.382 2.753 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)cc1 15943338 YRXVGKWHBWMFIO-OALUTQOASA-N 493.651 2.921 0 40 JFAB COc1ccc(NC(=O)[C@@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c(OC)c1 15974696 CGVITYJSRZMIIM-QGZVFWFLSA-N 489.594 2.556 0 40 JFAB O=C(NCCCCCCNC(=O)N[C@H](Cc1ccccc1)C(=O)O)N[C@H](Cc1ccccc1)C(=O)O 16478768 OSWCBPFKBOEKJV-FGZHOGPDSA-N 498.580 2.537 0 40 JFAB Cc1ccc(-c2nnc(NC(=O)C3CCN(C4=NS(=O)(=O)c5ccccc54)CC3)[nH]2)cc1 16965095 AXFBXCMBWZWYHB-UHFFFAOYSA-N 450.524 2.580 0 40 JFAB O=C(NCc1cccs1)C(=O)NC[C@@H](c1ccco1)S(=O)(=O)c1ccc(Cl)cc1 17169764 JLQSLKKXOGOGQR-KRWDZBQOSA-N 452.941 2.942 0 40 JFAB CN1CCN(S(=O)(=O)c2ccc(SCC(=O)Nc3cccc4ccccc34)nc2)CC1 17179401 QFXAWDDYQQGVNH-UHFFFAOYSA-N 456.593 2.902 0 40 JFAB COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(F)c(F)c2F)c(Cl)c1 20023253 BUKVVRFUMOVVOB-UHFFFAOYSA-N 452.838 2.700 0 40 JFAB COc1ccccc1C(=O)NCCC(=O)Nc1c(C(=O)N2CCOCC2)oc2ccccc12 21630771 WOLIDARKFRVKDQ-UHFFFAOYSA-N 451.479 2.672 0 40 JFAB O=C(CSc1nc(=O)n(CCN2CCOCC2)c2c1CCCC2)N1CCCc2ccccc21 22909137 AXGCETLUUUIULT-UHFFFAOYSA-N 468.623 2.526 0 40 JFAB COC(=O)CN1CCN(CC(=O)Nc2cc(-c3ccc4c(c3)CCC4)nn2-c2ccccc2)CC1 22911977 SDBJLHZGYCQGSU-UHFFFAOYSA-N 473.577 2.757 0 40 JFAB COc1ccc([C@@H](c2nnnn2C[C@@H]2CCCO2)N2CCN(Cc3ccccc3)CC2)c(OC)c1 22928989 XUWLABZHTDDFAM-DHLKQENFSA-N 478.597 2.777 0 40 JFAB O=C(Nc1nc(CN2CCOCC2)cs1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 23312442 NLXIBDBVPNONMJ-UHFFFAOYSA-N 484.603 2.979 0 40 JFAB CCOc1cc2c(cc1CNC(=O)CN1C(=O)N[C@](C)(c3ccc(C)cc3)C1=O)O[C@H](C)C2 23846065 GIRXBVXAAPJMKE-PUAOIOHZSA-N 451.523 2.801 0 40 JFAB CCOC(=O)C1CCN(C(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)CC1 24610432 ZMUBXOVHRWNFAC-UHFFFAOYSA-N 456.992 2.684 0 40 JFAB Cc1nc(Nc2ncc(C(=O)Nc3ccccc3C)s2)cc(N2CCN(CCO)CC2)n1 33359310 AMOFUFYOLNJZBB-UHFFFAOYSA-N 453.572 2.660 0 40 JFAB CC(C)Cn1c(=O)[nH]c(=O)c2c(C(=O)NCCc3ccc4c(c3)OCO4)cc(C(C)C)nc21 40069672 IMXCVZUSLPFSRS-UHFFFAOYSA-N 452.511 2.565 0 40 JFAB Cc1ccc(-c2nn3c(=O)cc(CN4CCN(S(=O)(=O)c5ccc(F)cc5)CC4)nc3s2)cc1 41077513 GEJNRTRTAMTVCD-UHFFFAOYSA-N 499.593 2.772 0 40 JFAB CN(Cc1ccc(Cl)s1)C(=O)CN1C(=O)N[C@]2(CCCN(Cc3ccccc3)C2)C1=O 48324041 XXEDWKAIMFGFDK-QFIPXVFZSA-N 460.987 2.947 0 40 JFAB Cc1cc(C)c(NC(=O)Cn2nc3c(N4CCN(c5ccccc5)CC4)nccn3c2=O)c(C)c1 49400051 JQPGEIQJTLNSBJ-UHFFFAOYSA-N 471.565 2.782 0 40 JFAB Cc1ccc(Cl)cc1NC[C@H](C)Cn1c(Br)nc2c1c(=O)n(C)c(=O)n2C 72236022 HBNOKWNVATYNLS-JTQLQIEISA-N 454.756 2.906 0 40 JFAB Cc1ccc([C@@H]2Cn3nnc(C(=O)N4CCN(C(=O)COc5cccc(C)c5)CC4)c3CO2)cc1 97943625 GWHFRRDVPYYTHY-QHCPKHFHSA-N 475.549 2.530 0 40 JFAB COC(=O)c1ccc(N2C(=O)C[C@@H](N3CCN(C45CC6CC(CC(C6)C4)C5)CC3)C2=O)cc1 100112606 VCGQRVLMKIIIOV-FBCSTPJJSA-N 451.567 2.692 0 40 JFAB COc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4c(C)cc(C)cc4C)[C@@H]3C2=O)cc1OC 101169974 DLRLJOYQLCQUEJ-SFTDATJTSA-N 451.483 2.561 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1)S(C)(=O)=O 222745836 KWBFBLNJRPTVME-CQSZACIVSA-N 472.394 2.923 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 222963970 DFZOZGLQPOZNKE-AWEZNQCLSA-N 487.956 2.938 0 40 JFAB COc1cccc(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1 224494712 UVLUYGTWFUMPCA-FQEVSTJZSA-N 489.638 2.693 0 40 JFAB CS(=O)(=O)N(CCCC(=O)NCc1ccc(-n2ccnc2)cc1)c1ccc2c(c1)OCCO2 224528956 FWZBEUJRBNLRGZ-UHFFFAOYSA-N 470.551 2.506 0 40 JFAB CSc1ccc(S(=O)(=O)NCc2cccc(CN3CCCC3)c2)cc1C(=O)N1CCOCC1 224621124 MPWNALZSJXERFI-UHFFFAOYSA-N 489.663 2.955 0 40 JFAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225126080 VXPKLXUMBMJYAB-BHIFYINESA-N 453.583 2.970 0 40 JFAB CCOc1ccc(-c2noc(CN(C)S(=O)(=O)c3nnc(NC(=O)C(C)(C)C)s3)n2)cc1 225528076 BYIAVJAINZDHTC-UHFFFAOYSA-N 480.572 2.792 0 40 JFAB COc1ccccc1[C@H]1CN(C(=O)C(C)(C)NC(=O)Cc2ccc(F)cc2)CCN1C(C)=O 257205864 BAWVTTUUAWFWEX-OAQYLSRUSA-N 455.530 2.704 0 40 JFAB CNC(=O)[C@H]1CN(Cc2ccccc2)CCN1C(=O)c1cccnc1Nc1cccc(OC)c1 257226372 FKJRGWQMFRWBDO-HSZRJFAPSA-N 459.550 2.906 0 40 JFAB COC(=O)COc1c(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3)C2=O)cccc1OC 408532401 OFFKZDFUVQUSLF-GZTJUZNOSA-N 456.476 2.922 0 40 JFAB COc1ccccc1C(=O)Oc1ccc(C(=O)COC(=O)[C@H]2[C@H]3C(=O)O[C@H]4C[C@H]2C[C@@H]43)cc1 408673707 XQVSZVYPWDNZBG-KAMFCVTASA-N 450.443 2.838 0 40 JFAB COCCNC(=O)c1ccccc1NC(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O 408693169 FPARTOCHUYRBKY-UHFFFAOYSA-N 467.975 2.901 0 40 JFAB COc1ccc(-n2nc(C(=O)N3CCN(C)CCCN(C(C)=O)c4ccccc4C3)nc2C)cc1 643554384 RBEVCVXEBNJHCX-UHFFFAOYSA-N 476.581 2.915 0 40 JFAB CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)CNC(=O)c3ccccc3)CCO2)C1=O 643557339 RXOIQVRZFNDFBA-NDEPHWFRSA-N 493.604 2.668 0 40 JFAB C[C@@H]1NC(=O)C2(CCCCc3ccccc3OCCNC1=O)CCN(C(=O)C1CCC1)CC2 643589018 LWAKNMANAGKQQX-IBGZPJMESA-N 455.599 2.822 0 40 JFAB COc1cc2oc(=O)c(CC(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)c(C)c2cc1OC 2131257 ZQPXALIMOWAZQU-IBGZPJMESA-N 480.473 2.660 0 40 JFAB biogenic CCOc1ccc2[nH]c(=O)c(CN(CCN3CCCC3)C(=S)NC[C@@H]3CCCO3)cc2c1 6196626 FVXIAYNOOUMPMD-NRFANRHFSA-N 458.628 2.878 0 40 JFAB COc1ccc(CCn2c(-c3ccc(C)cc3)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1OC 9281071 OWCYSVIGFFPCSP-UHFFFAOYSA-N 473.533 2.922 0 40 JFAB Nc1nc(SCC(=O)Nc2cccc(F)c2)[nH]c(=O)c1NC(=O)c1ccc(Br)o1 9518238 JVOPDEGEMDHJHN-UHFFFAOYSA-N 482.291 2.830 0 40 JFAB CCOC(=O)c1ccc(-n2c(C)cn3c4c(=O)n(Cc5ccccc5)c(=O)n(C)c4nc23)cc1 9829430 MPPOQGQRHSVHRC-UHFFFAOYSA-N 457.490 2.672 0 40 JFAB CCOC(=O)c1cccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)N2CCOC)c1 9934229 NCXCUDZSFQAOHK-LJQANCHMSA-N 457.458 2.815 0 40 JFAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(N4CCOCC4)cc3)nnc2N2CCOCC2)cc1 9948815 MRVICZLVZXZMOM-UHFFFAOYSA-N 494.621 2.980 0 40 JFAB NC(=O)[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1)c1ccccc1 10268913 ACBWGKRFERQBHP-FQEVSTJZSA-N 457.939 2.775 0 40 JFAB O=C(Cn1nc(-c2ccccc2)c2sc(N3CCOCC3)nc2c1=O)N1CCc2ccccc21 11666237 IFSOYOBQUGZFBV-UHFFFAOYSA-N 473.558 2.946 0 40 JFAB Cn1c(=O)c2c(SCC(=O)N3CCCc4ccccc43)nc(-c3ccc(F)cc3)nc2n(C)c1=O 11758177 ZXIOHEDVXAJZST-UHFFFAOYSA-N 491.548 2.905 0 40 JFAB O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccc(O)cc1)CC2)N[C@H]1CCS(=O)(=O)C1 12486061 DIBFHMLIIUYWRV-KJCUYJGMSA-N 492.553 2.887 0 40 JFAB CCn1cc(C(=O)Nc2ccc(C(=O)OC)cc2)c(=O)c2cc(F)c(N3CCN(C(C)=O)CC3)cc21 12523091 SRNGFGLMSDJHLW-UHFFFAOYSA-N 494.523 2.868 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N(C)Cc1ccc(OC(F)F)cc1 12691854 GUUWOPTXQVIQGF-UHFFFAOYSA-N 470.494 2.590 0 40 JFAB COc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(C)=O)cc1S(=O)(=O)N1CCCCC1 12795345 HHWREUSLILWLBP-NRFANRHFSA-N 471.579 2.782 0 40 JFAB COCCCN(C(=O)CSCc1ccc(C)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12881835 QWEZDOBJZXSWPO-UHFFFAOYSA-N 482.606 2.778 0 40 JFAB CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(N2CCCC2=O)cc1 12907973 YXWKIWOKIYMBMA-UHFFFAOYSA-N 487.578 2.874 0 40 JFAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)N3CCN(C(=O)c4ccccc4)CC3)cc2)C1 13072257 WORBDIOEEILHOG-PMACEKPBSA-N 469.607 2.951 0 40 JFAB CC(C)[C@H](C(=O)NCc1ccco1)N(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccccc1 13502779 LTRUYXOPQFPJEF-JOCHJYFZSA-N 489.619 2.989 0 40 JFAB COCCNC(=O)[C@@H](c1cccc(OC)c1)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21 13508992 JYOMTCYDOMFKCF-AREMUKBSSA-N 487.560 2.973 0 40 JFAB COc1ccc(-c2cc3ccc4c(c3oc2=O)CN([C@H]2CCS(=O)(=O)C2)CO4)cc1OC 13690794 MGORBKDAHRSVRZ-INIZCTEOSA-N 457.504 2.816 0 40 JFAB biogenic CCc1nnc(NC(=O)[C@@H](C)Sc2nnc(CCNC(=O)c3ccc(Cl)cc3)n2C)s1 13956201 RCDGVMYDHWPLLR-LLVKDONJSA-N 480.019 2.974 0 40 JFAB CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@H](C)n1c(=O)oc2ccccc21 14111064 JIDXZBGMOWEWJV-INIZCTEOSA-N 489.550 2.602 0 40 JFAB CN(CC(=O)NCC(=O)Nc1ccc(F)c(F)c1F)S(=O)(=O)c1ccc2ccccc2c1 14244086 IINFUAAHHGBRFZ-UHFFFAOYSA-N 465.453 2.633 0 40 JFAB CC(=O)c1ccc(NC(=O)CSc2nnc(CN(c3ccccc3)S(C)(=O)=O)n2C)cc1 15019710 JRYBVUUJSVHMES-UHFFFAOYSA-N 473.580 2.715 0 40 JFAB COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)Cc1csc(NC(=O)c2ccco2)n1 15855803 IRADIRYDKOWMMM-QGZVFWFLSA-N 452.492 2.913 0 40 JFAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)CNC(=O)COc3ccccc3)ccc2OC)cc1 15897736 MFHSPKZYSWDWCC-UHFFFAOYSA-N 499.545 2.638 0 40 JFAB COc1ccc(NC(=O)c2occc2CS(=O)(=O)c2ccccc2)cc1NS(C)(=O)=O 22993659 LMYSJIDVRMKDBP-UHFFFAOYSA-N 464.521 2.886 0 40 JFAB CN(C)S(=O)(=O)c1ccc(OCCSc2nnc([C@H]3COc4ccccc4O3)n2C)cc1 24839762 OJKTYCMVGSHUJD-LJQANCHMSA-N 476.580 2.749 0 40 JFAB Cn1ncc2c(=O)n(CC(=O)N[C@@H](c3ccccc3)c3ccc4nc(C(F)(F)F)[nH]c4c3)cnc21 26130301 KDANFNUWYPAJMA-IBGZPJMESA-N 481.438 2.931 0 40 JFAB CC(C)n1c(N2CCN(C(=O)c3ccccc3F)CC2)nc2cc3c(cc2c1=O)OCCO3 28555815 DMGBWCYIARVZNR-UHFFFAOYSA-N 452.486 2.850 0 40 JFAB O=C(NCc1nc2ccccc2s1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 29676794 LMRRSRLNUUEHPL-UHFFFAOYSA-N 488.591 2.674 0 40 JFAB C[C@H](NC(=O)CN1C(=O)N[C@](C)(c2ccc3ccccc3c2)C1=O)c1ccc2c(c1)NC(=O)CO2 32815092 BOHCYCNHESFUQX-QWXGXRTQSA-N 472.501 2.815 0 40 JFAB COc1cccc(CN(C)C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c1 32999572 VMYRVIWDVFQVRS-UHFFFAOYSA-N 473.595 2.589 0 40 JFAB COc1ccc(NC(=O)COc2ccc(Br)cc2[C@H]2CC(=O)N=C3NC=NN32)cc1 38200240 YEHURFHQHZLYIZ-MRXNPFEDSA-N 472.299 2.651 0 40 JFAB CCOC(=O)c1[nH]c2cc3c(cc2c1NC(=O)CN1CCN(c2ccccc2OC)CC1)OCO3 57063782 YASUJDUOGICPFG-UHFFFAOYSA-N 480.521 2.843 0 40 JFAB CN(Cc1ccccc1)Cc1c(O)c(=O)cc(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)n1C 85874985 AZOVDONMMZHDQV-RTWAWAEBSA-N 460.578 2.504 0 40 JFAB biogenic CC1=C(CC(=O)NCC(=O)NCC(=O)O)c2cc(F)ccc2/C1=C/c1ccc([S@@](C)=O)cc1 101424761 OHZZVRGJXKCOLS-CHNICRCQSA-N 470.522 2.598 0 40 JFAB COC(=O)c1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)c1 223165461 ZEQGMZGIZUREMG-DNQXCXABSA-N 491.617 2.964 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 223167038 NKNDUFWCSVYSNG-FQEVSTJZSA-N 482.002 2.668 0 40 JFAB COC(=O)CSc1nnc(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccccc2)s1 224061620 CIQVPDRMNDQVPL-UHFFFAOYSA-N 492.604 2.946 0 40 JFAB COc1cc(CNS(=O)(=O)c2nnc(NC(=O)c3ccccc3C)s2)cc(OC)c1OC 224517422 RUUVCONVJUPLIK-UHFFFAOYSA-N 478.552 2.603 0 40 JFAB COc1ccc(S(=O)(=O)Nc2ccc(N3CCCCC3)cc2)cc1C(=O)N1CCOCC1 224956416 GOAMXKXEPPCJNF-UHFFFAOYSA-N 459.568 2.959 0 40 JFAB CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 225451102 IYFZFPJUQBWPPN-MOPGFXCFSA-N 485.606 2.596 0 40 JFAB CCOc1cc(CNC(=O)CCCN(c2ccccc2OC)S(C)(=O)=O)ccc1OC 225509783 LQGNXUGNUPDCCV-UHFFFAOYSA-N 450.557 2.965 0 40 JFAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC(C)(C)C)cc1N1C(=O)CCC1=O 225687695 RPSHQCTWHAQOOK-UHFFFAOYSA-N 459.524 2.678 0 40 JFAB Cc1ccc(-c2noc(CNC(=O)CCCN(c3ccc4c(c3)OCCO4)S(C)(=O)=O)n2)cc1 225852456 WKNDMGBHKAWWQR-UHFFFAOYSA-N 486.550 2.679 0 40 JFAB CC[C@H](C)NS(=O)(=O)c1ccc(OCC(=O)Nc2cccc(-c3nc(C)cc(=O)[nH]3)c2)cc1 226086794 JMVZSAARANBUOA-HNNXBMFYSA-N 470.551 2.840 0 40 JFAB CC(=O)N[C@@]12CNCC[C@@H]1[C@@H](c1ccccc1)N(C(=O)c1cccc(Oc3ncccn3)c1)C2 257291264 QGHOJKKWQXLMOB-JQYIIUTOSA-N 457.534 2.950 0 40 JFAB CC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)c2)cc1 408671112 YNJBGJVBZLBPNT-DODAUVCRSA-N 458.470 2.996 0 40 JFAB COc1ccc(Cl)cc1NC(=O)C(=O)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1 408713284 RLHMXIRJLBDFET-UHFFFAOYSA-N 465.959 2.778 0 40 JFAB CN(C)S(=O)(=O)c1ccc(CNC(=O)C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1 408713323 SNSKVLBWDQOPAW-UHFFFAOYSA-N 467.547 2.771 0 40 JFAB CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccc(O)c(OCC)c3)c2=O)=N[C@H]1c1ccco1 408731310 LRXNVKAUFSVJOU-SQWSFHKJSA-N 454.504 2.605 0 40 JFAB COc1ccc(CN2CC3(C2)[C@H](C(=O)N2CCOCC2)c2ccccc2C(=O)N3C(C)C)cc1F 1549174398 DALZMBDIDRICJV-DEOSSOPVSA-N 481.568 2.896 0 40 JFAB O=C(OCn1nnc2ccccc2c1=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 2661301 QDDAYNJNDDUSBY-UHFFFAOYSA-N 476.514 2.748 0 40 JFAB COc1ccc(-n2c(SCC(=O)N3CCC(C(=O)O)CC3)nc3ccccc3c2=O)cc1OC 3320296 WLUNGVZRMYIMPN-UHFFFAOYSA-N 483.546 2.818 0 40 JFAB CCN(CC)CCN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)NCCCN1CCOCC1 6193419 GJLUTAPGVXFYMO-UHFFFAOYSA-N 487.714 2.886 0 40 JFAB COc1ccccc1C[C@@H](NC(C)=O)C(=O)N1CCN(C(=O)Nc2ccccc2Cl)CC1 6551556 LGYNLHUKUHXHGU-HXUWFJFHSA-N 458.946 2.772 0 40 JFAB CCOc1ccc(N(CC(=O)NC[C@H]2CCCO2)C(=O)CCC(=O)Nc2ccccn2)cc1 8676911 LYSAYZQUELVCGD-HXUWFJFHSA-N 454.527 2.527 0 40 JFAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)NC(=O)Nc2ccc3c(c2)OCO3)C1=O 8745391 KZUWDXRDQWDHAC-XMMPIXPASA-N 460.446 2.684 0 40 JFAB O=C(NCCn1ncc2c(=O)n(Cc3cccc(F)c3)cnc21)c1ccc(Br)o1 9016729 JUUGHWFGVPSVEX-UHFFFAOYSA-N 460.263 2.566 0 40 JFAB COc1ccc(-c2noc(CNC(=O)[C@H]3CCCN3S(=O)(=O)c3ccc(C)cc3)n2)cc1 9095357 QIEUNGPSVCZYAR-LJQANCHMSA-N 456.524 2.523 0 40 JFAB O=C(CSC1=NN/C(=C2\C=Nc3ccccc32)O1)NC[C@H]1CN(Cc2ccccc2)CCO1 9173589 MMHKBAUENMPZCH-FGLUDEAJSA-N 463.563 2.712 0 40 JFAB O=C(NCCCn1cnc2ccccc21)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9376507 JZBVMNMYFSEKHX-UHFFFAOYSA-N 498.605 2.805 0 40 JFAB Cc1ccccc1-n1c(SCC(=O)N(C)Cc2ccc3c(c2)OCCO3)nnc1N1CCOCC1 9477177 LJLPNWFEWWFGNC-UHFFFAOYSA-N 495.605 2.934 0 40 JFAB C[C@H](NC(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1)c1ccc(-n2ccnc2)cc1 9513187 JNIVXFRYUHNFTL-HNNXBMFYSA-N 462.539 2.618 0 40 JFAB Cc1cc(=O)oc2cc(OCc3ccc(C(=O)OCC(=O)NCCCN4CCCC4=O)cc3)ccc12 9630636 PIHCQMGZTPBGAY-UHFFFAOYSA-N 492.528 2.966 0 40 JFAB CC(C)C[C@@H](C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O 10216641 PMKLVQXYRMQLLJ-ACRUOGEOSA-N 495.576 2.958 0 40 JFAB CCC[C@]1(c2ccccc2)NC(=O)N(CC(=O)N2CCN(c3ccccc3OC)CC2)C1=O 12550651 TYRVRRNHKYCCMN-RUZDIDTESA-N 450.539 2.591 0 40 JFAB COc1ccc(C(=O)NN2C(=O)NC3(CCCCC3)C2=O)cc1S(=O)(=O)Nc1ccc(C)cc1 12557122 NJMMBZQUTJCTHE-UHFFFAOYSA-N 486.550 2.704 0 40 JFAB O=C(CN1CCN(C(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)CC1)N1CCCCCC1 12687442 DRJJIHAUVUZPSV-UHFFFAOYSA-N 487.604 2.605 0 40 JFAB Cc1nc(NCC(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)c2c(C)c(C)sc2n1 12762921 SNOBMAFFTMBTHC-LJQANCHMSA-N 481.578 2.539 0 40 JFAB O=C(/C=C/c1cn(Cc2ccccc2)nn1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 12906679 IUNIRWZFZVBNGU-ZHACJKMWSA-N 471.970 2.526 0 40 JFAB C[C@@H](OC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)Nc1ccc2c(c1)CCC2 12912413 LAMKKADDRXEEIH-MRXNPFEDSA-N 488.562 2.575 0 40 JFAB CC(C)[C@H](C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1ccccc1 13151042 SQNAVHGXBDSJEZ-HSZRJFAPSA-N 469.563 2.932 0 40 JFAB O=C(CN(Cc1cccs1)C[C@@H]1CCCO1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 13163897 RXFFZLARQMMWEV-KRWDZBQOSA-N 499.605 2.540 0 40 JFAB COCCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NCc1ccco1)c1ccccc1F 13502457 GHDRKJHSCSLJLP-QHCPKHFHSA-N 465.485 2.696 0 40 JFAB O=C(Nc1ccccc1C(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1)c1ccco1 14251231 RESCJEBOIFJFEL-UHFFFAOYSA-N 457.483 2.818 0 40 JFAB C[C@@H]1CN(C(=O)/C=C/C(=O)OC2CCCCC2)CCN1C(=O)/C=C/C(=O)OC1CCCCC1 17130052 IXYSMOKQINGOAW-YNIAAOTNSA-N 460.571 2.910 0 40 JFAB COc1ccc(CCN2C(=O)C[C@@H](N3CCN(C/C=C/c4ccccc4)CC3)C2=O)cc1OC 20010796 MXSBDSMZTRWYLV-MFJULSPGSA-N 463.578 2.705 0 40 JFAB CS(=O)(=O)N1CCN(C(=O)COC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)CC1 21838856 CQQIQERTVWQXNK-UHFFFAOYSA-N 470.469 2.633 0 40 JFAB CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(OCC(=O)NC[C@@H]2CCCO2)cc1 22233003 NZDUPFMLFOFPGU-IBGZPJMESA-N 452.960 2.980 0 40 JFAB COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(C)C)cc3)c(=O)n2[C@H]1c1cnn(C)c1C 22530767 UHJYEVMMTVECPA-MRCZTLKWSA-N 450.564 2.574 0 40 JFAB Cc1cc(NC(=O)CN2CCN(Cc3nc4scc(-c5cccs5)c4c(=O)[nH]3)CC2)no1 22933581 ZDMXKVKUFUSLPC-UHFFFAOYSA-N 470.580 2.766 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc2nnn(OCc3cc(-c4ccccc4OC)no3)c2c1 23057197 ANYKRHLABWSXJI-UHFFFAOYSA-N 457.512 2.754 0 40 JFAB CS(=O)(=O)N1C[C@H](C(=O)Nc2ccccc2C(=O)N2CCCCCC2)Oc2ccccc21 30941811 SRZRFZHLBKTOGE-OAQYLSRUSA-N 457.552 2.869 0 40 JFAB COc1ccc(S(=O)(=O)N[C@@H](C(=O)N2CCC[C@H](C(=O)Nc3ccccc3)C2)C(C)C)cc1 32845279 YIXHFOYVYGUGDZ-PGRDOPGGSA-N 473.595 2.875 0 40 JFAB C[C@H]1CN(S(=O)(=O)N2CCCN(c3ncc(C(F)(F)F)cc3Cl)CC2)C[C@@H](C)O1 32895821 QXFRLVWIGFBHPU-BETUJISGSA-N 456.918 2.620 0 40 JFAB COc1ccccc1N1CCN(C(=O)c2cc(-c3cccs3)n([C@H]3CCS(=O)(=O)C3)n2)CC1 33325396 JADDBBKRRLMEFL-KRWDZBQOSA-N 486.619 2.942 0 40 JFAB CN(C)S(=O)(=O)c1ccc(C(=O)NCCN2C(=O)S/C(=C/c3ccc(F)cc3)C2=O)cc1 34719722 FKVJXZGCGFGVCJ-QGOAFFKASA-N 477.539 2.542 0 40 JFAB COC(=O)C1=C(CN2CCN(c3cc(C)ccc3C)CC2)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1 67689561 CTFUTEWNHWXDHM-RUZDIDTESA-N 494.592 2.924 0 40 JFAB C[C@@H]1CCCC[C@@]12NC(=O)N(CN1CCN(CC(=O)Nc3ccccc3C(F)(F)F)CC1)C2=O 95356692 TWULPXHYFXWHPM-OPAMFIHVSA-N 481.519 2.720 0 40 JFAB NS(=O)(=O)c1cc(C(=O)Nc2ccc(I)cc2F)ccc1Cl 96171243 KAMUWFHOKZPJDF-UHFFFAOYSA-N 454.648 2.983 0 40 JFAB CC(=O)NC12C[C@@H]3C[C@@H](C1)CC(C(=O)N1CCN(S(=O)(=O)c4ccc(Cl)s4)CC1)(C3)C2 101468591 CQYQLOVOXNZMEZ-AJHHTPGJSA-N 486.059 2.710 0 40 JFAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 222404147 PICIXLXFPHOTEH-OAQYLSRUSA-N 485.606 2.862 0 40 JFAB CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 222913336 PCADSPYGMXJOQU-FQEVSTJZSA-N 459.612 2.747 0 40 JFAB CCOc1ccccc1N(CC(=O)N(Cc1cccc(C)c1)[C@@H](CC)C(=O)NC)S(C)(=O)=O 223030254 YKTRTSWCBRMDOY-FQEVSTJZSA-N 475.611 2.713 0 40 JFAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C 225589988 LKHNAVGJNKUMMM-KRWDZBQOSA-N 496.580 2.520 0 40 JFAB CC(C)CN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(F)cc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NCc1ccccc1 245230514 TUSAMHOPZWSNTH-KZRLHFJPSA-N 477.536 2.887 0 40 JFAB Cn1cc(CCC(=O)N2CC[C@H](Oc3cccc(Cl)c3)[C@@H](CC(=O)N3CCOCC3)C2)cn1 257220740 DLYQUKDQJRIQEC-UGKGYDQZSA-N 474.989 2.551 0 40 JFAB COc1ccc(S(=O)(=O)N(CC(=O)NC[C@H]2COc3ccccc3O2)c2ccccc2)cc1OC 260913014 ZLARWYNBOALXDY-IBGZPJMESA-N 498.557 2.855 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc4c(c3)OCO4)CC2)cc1C 408555507 AZUSMCZUUIZTRB-UHFFFAOYSA-N 460.552 2.840 0 40 JFAB CNS(=O)(=O)c1ccc(CCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 408607942 RDDXGCUVRITMGI-UHFFFAOYSA-N 455.502 2.895 0 40 JFAB CCCNC(=O)c1cc(S(=O)(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)ccc1C 408627412 ZKDQUISBZTXMCH-UHFFFAOYSA-N 450.513 2.739 0 40 JFAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1 408668876 VTEZIWRLSWVPBC-VRIGVRMUSA-N 496.560 2.957 0 40 JFAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C(N)=O)CC2)Cc2ccc(Cl)cc2)cc1 409004474 DAZYCBNCNCFGIV-UHFFFAOYSA-N 463.987 2.563 0 40 JFAB O=C1CN(Cc2ccccc2)Cc2c(cccc2C(=O)N2CCC[C@H](O)C2)OCCCCCN1 643575290 HCUZZUZBXMHQQU-QFIPXVFZSA-N 465.594 2.965 0 40 JFAB Cc1cc(N2CC[C@](O)(CN(C)Cc3ccc(OCCn4nc(C)cc4C)cc3)C2)ncn1 2037921681 JQAXJHCPXSLTGL-VWLOTQADSA-N 450.587 2.751 0 40 JFAB COc1ccc(CN(CC(=O)NC2CCCCC2)C(=O)Cn2nnc(-c3cccs3)n2)cc1 887390 QQACKLOWKBDTFX-UHFFFAOYSA-N 468.583 2.888 0 40 JFAB COc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NCCC(C)C)c1ccco1 4356245 JXXGCRJADXYTNC-IBGZPJMESA-N 485.566 2.976 0 40 JFAB CC1=NN(c2nc(N)nc(CSc3cc(Cl)c(C)cc3S(N)(=O)=O)n2)C(C)(C)C1 5856266 XKWNHGXXLXLVFF-UHFFFAOYSA-N 455.997 2.720 0 40 JFAB CCC[C@H](C(=O)NCCC(C)C)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(OC)c1 6501508 VPSDLBPPIZTQJT-MRXNPFEDSA-N 461.588 2.811 0 40 JFAB CCCCCN(C(=O)CN(C)Cc1ccc(OC)cc1OC)c1c(N)n(CCCC)c(=O)[nH]c1=O 8686246 VEQDQMPZLAKHDD-UHFFFAOYSA-N 489.617 2.591 0 40 JFAB CC(=O)c1ccc(OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)cc1 8724274 MLRMKVKORBGDKA-UHFFFAOYSA-N 487.578 2.528 0 40 JFAB CN1C(=O)N(C)C(=O)C2(Cc3cc(NC(=S)NCCc4ccccc4)ccc3N3CCC[C@@H]32)C1=O 9130782 ZQEUPCOQBWLPTM-OAQYLSRUSA-N 491.617 2.777 0 40 JFAB C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(N4CCOCC4)cc3)c2)C[C@@H](C)O1 9222133 SSVFPXHLCFJVKP-QZTJIDSGSA-N 459.568 2.573 0 40 JFAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccccc3N3CCCCC3)c2)CC1 9509414 MHLHWBZSKCJJGJ-UHFFFAOYSA-N 470.595 2.782 0 40 JFAB O=C1CN(C(=O)c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c2)c2ccccc2N1 9516124 DZFCLMICWHNVQP-UHFFFAOYSA-N 494.548 2.936 0 40 JFAB COc1cccc(CC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCN(C)CC2)c1 9631026 MZQFITQGZPSHSM-UHFFFAOYSA-N 486.638 2.803 0 40 JFAB Cc1ccc(NC(=O)C(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2cccs2)cc1Cl 9708549 QKEYUTQUBQRTLV-UHFFFAOYSA-N 483.999 2.688 0 40 JFAB COc1ccc(-c2nc3n(n2)[C@@H](c2ccc(OC)c(OC)c2)C(C(N)=O)=C(C)N3)cc1OC 9731647 PGLOYNZEMALVFE-FQEVSTJZSA-N 451.483 2.754 0 40 JFAB O=C(c1cc(Cl)c2c(c1)OCCO2)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 9818665 KWNGRTMRZHQMGQ-UHFFFAOYSA-N 462.955 2.747 0 40 JFAB O=C(COc1ccc(F)cc1)NCCn1ncc2c(=O)n(Cc3ccc(Cl)cc3)cnc21 9823586 JTGGIEOTIBUHRO-UHFFFAOYSA-N 455.877 2.629 0 40 JFAB CCCn1c(S[C@H](C)C(=O)NC(=O)Nc2ccccc2)nc2cc(S(N)(=O)=O)ccc21 10380065 QQLVHWYXGQTULS-CYBMUJFWSA-N 461.569 2.923 0 40 JFAB O=C(CCSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)NCc1ccc(N2CCOCC2)nc1 11153300 JEUSKXNILXDOHJ-UHFFFAOYSA-N 485.635 2.645 0 40 JFAB O=C(NCCn1ncc2c(N3CCN(c4ccc(F)cc4)CC3)ncnc21)c1cccs1 11666024 QKWCNNKDDHHGQI-UHFFFAOYSA-N 451.531 2.784 0 40 JFAB CCCc1cc(=O)oc2c(C)c(OCC(=O)NCC(=O)N3CC[C@@]4(O)CCCC[C@@H]4C3)ccc12 11866999 FUCOAYIAWPBVSC-BCHFMIIMSA-N 470.566 2.703 0 40 JFAB biogenic Cc1ccn(CC(=O)N2CCC([C@@]3(Cc4cccc(F)c4)NC(=O)N(CC(C)C)C3=O)CC2)n1 11963789 ZVMGHMMFDBFBQJ-RUZDIDTESA-N 469.561 2.759 0 40 JFAB CC[C@@H](C(=O)Nc1ccc(N2CCOCC2)c(S(=O)(=O)N2CCOCC2)c1)c1ccccc1 12418909 PSSRBSCUKLLNBX-OAQYLSRUSA-N 473.595 2.676 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)N[C@@H](c3cccc(F)c3)c3nccn3C)c2)C[C@@H](C)O1 12520312 OKCNAVSJGKDNQA-JKSBSHDWSA-N 486.569 2.877 0 40 JFAB O=C(/C=C/c1ccc2c(c1)OCCCO2)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 12676715 QMEWFIRWPMZODO-ONNFQVAWSA-N 460.527 2.923 0 40 JFAB O=C(NCc1ccc(C(F)(F)F)cc1)NCc1ccccc1S(=O)(=O)N1CCOCC1 12793700 AGDUYMKPKUTVBV-UHFFFAOYSA-N 457.474 2.726 0 40 JFAB CCOC(=O)[C@H]1CCCN(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)C1 12894088 IMFJDIKYUJYJNB-QHCPKHFHSA-N 471.623 2.914 0 40 JFAB COc1ccc(NC(=O)[C@H](C)Sc2nnc(CNC(=O)c3cccc(OC)c3)n2C)cc1 13845035 QQYMYIYFMJPYIE-AWEZNQCLSA-N 455.540 2.882 0 40 JFAB C[C@]1(CCc2ccccc2)NC(=O)N(CC(=O)N2CCN(Cc3nc4ccccc4s3)CC2)C1=O 14118206 ZZRVGWUCRSNAMM-AREMUKBSSA-N 491.617 2.884 0 40 JFAB CC(C)n1ncc2c(C(=O)N3CCN([C@@H]4CCS(=O)(=O)C4)CC3)cc(-c3ccccc3)nc21 14237652 YHBUVELSZLXNAL-LJQANCHMSA-N 467.595 2.624 0 40 JFAB CCN(CC(=O)NCc1ccc(F)cc1)C(=O)CN1C(=O)N[C@](C)(c2cccc3ccccc23)C1=O 15613904 OCFWSFXTMIRUEP-HHHXNRCGSA-N 490.535 2.911 0 40 JFAB CCOc1cc(C(=O)N[C@H](C)c2ccc(S(N)(=O)=O)cc2)cc(Br)c1OC 16045956 MCNDOSLAZRJUPR-LLVKDONJSA-N 457.346 2.995 0 40 JFAB CC(=O)OC[C@@H]1O[C@H](Oc2cc(C(C)C)ccc2C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 16347760 XPSRJIDOWVLUTQ-JTKSJCOOSA-N 480.510 2.580 0 40 JFAB CCOC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)CC1 16682745 NXZIVOBGFDYFQP-UHFFFAOYSA-N 460.552 2.976 0 40 JFAB COc1cn(-c2ccccc2)nc1C(=O)OCC(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O 17599798 OBJWJKGGUXNUFD-UHFFFAOYSA-N 469.519 2.633 0 40 JFAB N=C1NC(Nc2ccc(C(=O)O)cc2)=N[C@@H](c2coc3ccc(Br)cc3c2=O)N1 19330223 KMKWSNUUVVMMPW-INIZCTEOSA-N 456.256 2.848 0 40 JFAB O=C(NCc1ccc2c(c1)OCO2)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1 20008102 PWJFGXFTYGOJAD-HXUWFJFHSA-N 456.495 2.760 0 40 JFAB Cn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)Nc1ccc(F)cc1 20193913 AGNNJVXWTCMUCO-UHFFFAOYSA-N 467.523 2.790 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3ccccc3F)CC2)NC(=O)N[C@@H]1c1ccc(F)cc1 20557926 IUNAJERIJQVVAI-JOCHJYFZSA-N 456.493 2.958 0 40 JFAB COc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(CCCN3CCOCC3)CC(=O)N21 20610244 FYZNTOAVNPXFCM-HOFKKMOUSA-N 488.588 2.584 0 40 JFAB biogenic C[C@@H]1CN(C(C)(C)CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)C[C@@H](C)O1 21526377 KKOIVVBQVMEGMN-RTBURBONSA-N 477.671 2.580 0 40 JFAB COc1cc(CCC(=O)Nc2ccc(NC(=O)CN3CCOCC3)cc2)cc(OC)c1OC 25323474 SZLYWTBGDHQGIZ-UHFFFAOYSA-N 457.527 2.554 0 40 JFAB CCCn1nc(C(=O)NC[C@H](c2ccc(OC)cc2)N2CCOCC2)c2ccccc2c1=O 25748232 KLJUGUQHQPDUEV-JOCHJYFZSA-N 450.539 2.618 0 40 JFAB COc1ccc(CCN2C[C@@H](C(=O)NCCCN(C)Cc3ccccc3)CC2=O)cc1OC 36717825 YESNFLHOLVIHBI-QFIPXVFZSA-N 453.583 2.733 0 40 JFAB CCN(CC(=O)N1CCN(C/C=C/c2ccccc2)CC1)S(=O)(=O)c1cc(C)ccc1OC 39986069 MTYXQNNOBVWEJV-DHZHZOJOSA-N 471.623 2.872 0 40 JFAB CN(CC(=O)Nc1ccc(=O)n(Cc2ccccc2Cl)c1)S(=O)(=O)c1cccs1 40145617 HZHNYYWRZIJAPV-UHFFFAOYSA-N 451.957 2.871 0 40 JFAB Cc1cc(C(=O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)c(C)n1[C@@H]1CCS(=O)(=O)C1 53517388 LXIWFKVTJFCXMZ-LJQANCHMSA-N 470.595 2.627 0 40 JFAB Cc1ccc(Cn2c(=O)c3ccccc3n3c(=O)n(CC(=O)Nc4ccc5c(c4)OCCO5)nc23)cc1 64580790 YUOSIFTVIMVUPJ-UHFFFAOYSA-N 497.511 2.578 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3ccccc3OC)CC2)NC(=O)N[C@H]1c1ccccc1OC 67287524 XOIRDRBPTVUZOT-DEOSSOPVSA-N 480.565 2.697 0 40 JFAB COC(=O)Cn1/c(=N/C(=O)c2nc3ccccc3s2)sc2cc(S(C)(=O)=O)ccc21 100876543 JIMMSHKCJGFBSZ-VZCXRCSSSA-N 461.546 2.630 0 40 JFAB CC(=O)[C@@H]1[C@@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3c[nH]nc3-c3ccccc3)c(=O)n12 101619541 LZNSQADIXDQQRT-ICRNYKJJSA-N 456.527 2.665 0 40 JFAB COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)/N=c2/sc3ccccc3n2C)CC1 104992128 LHHIUDCNEDTCOA-GHVJWSGMSA-N 473.576 2.555 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2)cc1 201440044 WXHJDDJMSCNRTG-LJQANCHMSA-N 468.579 2.832 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O 223175840 ICDXVLQRFCVZBZ-OAQYLSRUSA-N 494.013 2.862 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 223430681 WKLNDVKQKWXBQG-QFIPXVFZSA-N 475.611 2.631 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1C)S(C)(=O)=O 223696845 MENITCRKHRWIHE-KRWDZBQOSA-N 466.003 2.968 0 40 JFAB CCOc1ccc(C(=O)N2CCC(C(N)=O)CC2)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224826544 UGUAUMJHBTXTEB-UHFFFAOYSA-N 473.595 2.552 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 225387852 ZJPYTIBFOQIWAO-MRXNPFEDSA-N 451.976 2.578 0 40 JFAB CC(C)CNC(=S)Nc1nc(N2CCOCC2)cc(N2CCN(c3ccccc3)CC2)n1 225891616 GYVZGRQOECSQFY-UHFFFAOYSA-N 455.632 2.582 0 40 JFAB O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C[C@H]1CCCO1)N1CCc2ccccc21)OCCO3 229904975 KOLPYRUOCBEJDL-HOYKHHGWSA-N 486.532 2.617 0 40 JFAB CNC(=O)[C@@H]1CN(Cc2ccccc2)CCN1C(=O)c1cccnc1Nc1cccc(OC)c1 257226373 FKJRGWQMFRWBDO-QHCPKHFHSA-N 459.550 2.906 0 40 JFAB COc1ccc(CCNC(=O)[C@@H]2CN(C)C[C@@H]2c2cccc(CNCc3cnc(OC)nc3)c2)cc1 257281196 OOBWVFAUAQIALA-CLJLJLNGSA-N 489.620 2.788 0 40 JFAB Cc1cc(NC(=O)CN2CCCC[C@H]2c2nc(N(C)C)ncc2-c2cccc(C(N)=O)c2)nn1C 257308444 TWSDXSSUOZTGOL-FQEVSTJZSA-N 476.585 2.516 0 40 JFAB CCCn1cc(CN2CCO[C@@](COc3ccc(Cl)cc3)(CC(=O)N3CCN(C)CC3)C2)cn1 257309591 UBMQUTFSELRRKV-VWLOTQADSA-N 490.048 2.761 0 40 JFAB CC(=O)N[C@@]12CCNC[C@@H]1[C@@H](c1ccccc1)N(C(=O)c1ccc(OCCN3CCCC3)cc1)C2 257335145 YIVUURDKIYSAEK-STROYTFGSA-N 476.621 2.843 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3O)c(=O)n2[C@H]1c1ccc(F)cc1 408801151 RQUVJOPQIXZISY-SQWSFHKJSA-N 468.506 2.652 0 40 JFAB CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccccc4)c(=O)n32)cc1OCC 408933717 KIUXIEWEGYDFHD-WCCCRJGXSA-N 464.543 2.816 0 40 JFAB COC(=O)C[C@@H](c1cc(OC)c(OC)c(OC)c1)c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O 604404364 FNHZZJBEEGDFBU-KRWDZBQOSA-N 471.510 2.549 0 40 JFAB biogenic COCCn1cnc2cc(C(=O)N(C)C[C@@]3(O)CCCN(c4ccnc5cccnc45)C3)ccc21 2037880123 BQNDXZKUEOVMDJ-SANMLTNESA-N 474.565 2.729 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc4c(c3)OCCO4)c(=O)n2[C@@H]1c1ccccc1OC 665456 YCQANVWCWBEENL-LJJBLSSYSA-N 492.553 2.578 0 40 JFAB CCCC(=O)N[C@H](NC(=S)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl 2129662 XHCAKSWEVHXUQE-HWWQOWPSSA-N 465.834 2.755 0 40 JFAB biogenic Cc1ccc(C(=O)N[C@@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3-c2ccc(Cl)cc2)cc1 2192821 NYDJQHPVLOCLLU-HXUWFJFHSA-N 478.814 2.627 0 40 JFAB O=C(O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1-c1cccc(Cl)c1 2654661 VHRJINBQMOAOFC-UHFFFAOYSA-N 494.982 2.785 0 40 JFAB Cc1sc2nc(COC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3Cl)[nH]c(=O)c2c1C 3268824 UPPTZJGGLSXYEY-UHFFFAOYSA-N 497.982 2.633 0 40 JFAB CC(C)[C@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)OCCN1C(=O)c2ccccc2C1=O 3341376 HQVDMMJYTUHPEQ-SFHVURJKSA-N 498.479 2.848 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)c(OC)c3)c(=O)n2[C@@H]1c1cccs1 8424451 ICIKXAMSYXNZKH-GTENMVSRSA-N 456.545 2.574 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(F)c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 8436889 OKMXTCMYMWKTCL-IDQDRXHYSA-N 466.490 2.666 0 40 JFAB O=C(O[C@@H](C(=O)N1CCOCC1)c1ccccc1)c1ccc(S(=O)(=O)NCc2ccco2)cc1 8851121 ITXUXOMSNNAZRK-JOCHJYFZSA-N 484.530 2.515 0 40 JFAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)Nc3ccc4c(c3)OCCO4)cc2)C1 9390421 NZXVRUJNKYXOMD-IAGOWNOFSA-N 488.562 2.920 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nc2cc(C)ccc2[nH]1 9491274 PADYYAMOXCDNPV-UHFFFAOYSA-N 476.580 2.632 0 40 JFAB NS(=O)(=O)c1cccc(NC(=O)CSc2nnc(-c3cccs3)n2C[C@H]2CCCO2)c1 9491979 ROZDWTYKXJGONI-CQSZACIVSA-N 479.609 2.564 0 40 JFAB COC[C@H](C)NCC(=O)Nc1ccc(Oc2ccc(NC(=O)CN[C@@H](C)COC)cc2)cc1 9562585 JAZXMRIBLKFDDL-ROUUACIJSA-N 458.559 2.605 0 40 JFAB COc1cc(/C=C/C(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)ccc1OC(F)F 9581170 LZWYKFCRTYQZIR-XBXARRHUSA-N 498.504 2.978 0 40 JFAB O=C(COC(=O)c1ccccc1C(=O)c1ccc2c(c1)OCCO2)NC(=O)NCc1ccccc1 9582788 WWXYVOQJKLWXSD-UHFFFAOYSA-N 474.469 2.872 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)c1nn(C)c(=O)c2ccccc12 9664733 VCZDJWCFSQRBJV-UHFFFAOYSA-N 470.551 2.759 0 40 JFAB CN(C)S(=O)(=O)c1cccc(NC(=O)CNc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1 9671250 VCNSGEZKUYGUEQ-UHFFFAOYSA-N 494.639 2.552 0 40 JFAB O=C(c1cc2c(s1)CCCC2)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9764868 VQVBWBXNTWIEAE-UHFFFAOYSA-N 462.593 2.935 0 40 JFAB CON(C)S(=O)(=O)c1cccc(C(=O)Oc2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)c1 9822061 IMHOJUHZHIKYPM-UHFFFAOYSA-N 490.559 2.913 0 40 JFAB COC(=O)c1cccc(NC(=O)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C(=O)O)c1 9972995 QPROYFJZLLOWAU-SFTDATJTSA-N 491.452 2.948 0 40 JFAB Cc1cc(C)nc(SCCCn2c(N3CCc4ccccc4C3)nc3c2c(=O)[nH]c(=O)n3C)n1 10248815 VCFDMGNGRJKUSM-UHFFFAOYSA-N 477.594 2.575 0 40 JFAB C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)OCC(=O)Nc1ccccc1SC(F)F)C2=O 12261057 MJROPNKPMFALHG-YUNKPMOVSA-N 455.483 2.984 0 40 JFAB CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CN1C(=O)N[C@]2(C[C@H](C)CC(C)(C)C2)C1=O 13021281 BNYPFGNKZYTQGQ-FATZIPQQSA-N 464.513 2.889 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)CCc3c[nH]c4ccccc34)CC2)cc1 13733341 GBWQTLZRKTTWIF-UHFFFAOYSA-N 454.552 2.592 0 40 JFAB O=C1CCCN1c1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)cc1 14237447 NFWCKNSREKMXFV-NRFANRHFSA-N 499.589 2.617 0 40 JFAB Cc1c(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c(=O)n(-c2ccccc2)n1C 15269206 NHVKVIQVMOEDOY-UHFFFAOYSA-N 472.542 2.663 0 40 JFAB CCc1ccc(N2C[C@@H](C(=O)NC[C@@H](c3ccc(OC)cc3)N3CCOCC3)CC2=O)cc1 16044928 CXKIIGUFOSOLEW-URXFXBBRSA-N 451.567 2.800 0 40 JFAB CCn1cc(C(=O)N2CCN(CC(=O)N(C(C)C)C(C)C)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 16839158 RPJHELDBURHNRM-UHFFFAOYSA-N 492.624 2.562 0 40 JFAB O=C(CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccccc1)c1ccc(Cl)cc1 17192640 VRRSETDCEHPCEW-UHFFFAOYSA-N 453.911 2.863 0 40 JFAB CCc1nn2c(=O)cc(COC(=O)[C@H](Cc3ccccc3)N3C(=O)c4ccccc4C3=O)nc2s1 21603332 QQWOQISWCTVFSO-IBGZPJMESA-N 488.525 2.664 0 40 JFAB O=C(COc1ccc(Cl)cc1S(=O)(=O)N1CCOCC1)Nc1ccc(F)c(F)c1F 22250507 CHCHUBSLGMEUID-UHFFFAOYSA-N 464.849 2.796 0 40 JFAB COCCn1c(C)cc(O)c([C@@H](c2ccccn2)N2CCN(c3ccccc3F)CC2)c1=O 22697840 PDGQYFSVQYRFRT-XMMPIXPASA-N 452.530 2.954 0 40 JFAB O=C1C[C@H](c2ccccc2)C(=O)N1CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 23840474 AAQACLASDVDTLE-HSZRJFAPSA-N 463.559 2.646 0 40 JFAB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 23937021 KWBWDTIRQNJUAD-UWHSVAFCSA-N 476.602 2.884 0 40 JFAB C[C@]1(c2ccccc2)NC(=O)N(CN2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)C1=O 23956092 ZQAMEBPTELSKKR-RUZDIDTESA-N 478.574 2.571 0 40 JFAB COc1ccccc1[C@@H](CNC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1)N1CCCC1 24550358 ZHSIKAQPGCWJJE-YLJYHZDGSA-N 451.523 2.730 0 40 JFAB COc1cccc(NC(=O)CN(C)C(=O)[C@H](CC(C)C)NS(=O)(=O)c2ccc(C)cc2)c1 24588972 AFBPSOWXPAOWDE-NRFANRHFSA-N 461.584 2.794 0 40 JFAB CCOC(=O)c1c(NC(=O)CN2C(=O)[C@H](C)N(c3ccc(Cl)cc3)C2=O)sc(C(N)=O)c1C 31741682 UDUSVLSFNQIXQZ-NSHDSACASA-N 492.941 2.781 0 40 JFAB Cc1cc(Br)ccc1NC(=O)COc1ccccc1[C@@H]1CC(=O)N=C2NC=NN21 38206682 ZBOLUPCMFUIHEL-INIZCTEOSA-N 456.300 2.951 0 40 JFAB O=S(=O)(c1cccc(Cl)c1Cl)N1CCN(CCCc2nnnn2-c2ccccc2)CC1 40153423 LGOICGYTIXYKBP-UHFFFAOYSA-N 481.409 2.908 0 40 JFAB CC(=O)c1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCC(=O)Nc3ccc(C)cn3)cc2)cc1 62588352 CFJBXKCDLWHNDV-UHFFFAOYSA-N 494.573 2.830 0 40 JFAB CCCCCNC(=O)c1cn(CC)nc1S(=O)(=O)N1CCN(c2cccc(C)c2C)CC1 67338455 ICYKHSSUYUZRAD-UHFFFAOYSA-N 461.632 2.951 0 40 JFAB Cc1cc(C)c(NC(=O)CCNS(=O)(=O)c2ccc(C)c(N(C)S(C)(=O)=O)c2C)c(C)c1 95116978 HFXZIAUEVCWOGB-UHFFFAOYSA-N 481.640 2.932 0 40 JFAB CCOC(=O)COc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)OC)C2=O)cc1OC 106744553 NEESVBYRBHTMHA-QPEQYQDCSA-N 488.312 2.609 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 222517854 BYIVDLDEOIQVPO-ZDUSSCGKSA-N 473.929 2.548 0 40 JFAB COc1ccc(S(=O)(=O)Nc2ccc(C)c(N3CCCC3=O)c2)cc1N1C(=O)CCC1=O 223625905 ZHJXNPRCURRPQN-UHFFFAOYSA-N 457.508 2.585 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 223676427 UJRWYSMKCYNKRN-FQEVSTJZSA-N 459.612 2.949 0 40 JFAB COc1ccc(S(=O)(=O)NCCOc2ccccc2C(C)C)cc1C(=O)N1CCOCC1 223771254 JFIGCOUIPSOAFT-UHFFFAOYSA-N 462.568 2.648 0 40 JFAB CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 224086747 GXSSBIIIBYQHHR-QGZVFWFLSA-N 466.003 2.556 0 40 JFAB COc1ccc(N(CCCC(=O)NCCOc2cccc(C)c2)S(C)(=O)=O)cc1OC 224731197 SQTGOMVUUIWSNK-UHFFFAOYSA-N 450.557 2.754 0 40 JFAB Cc1cccc(-c2noc(CNC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)n2)c1 225541511 GNSAHDYZRMCFSV-QGZVFWFLSA-N 458.515 2.901 0 40 JFAB Cc1ccccc1-c1noc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)n1 225542341 MMYFNXCNOMPIJK-MRXNPFEDSA-N 458.515 2.901 0 40 JFAB FC(F)(F)c1cc(N2CCc3ccccc3C2)nc(NC(=S)NCCN2CCOCC2)n1 225905680 YBFBLLBOUSKDFA-UHFFFAOYSA-N 466.533 2.677 0 40 JFAB O=C(Oc1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1)[C@H]1CC(=O)N(Cc2ccccc2)C1 408645041 UGWGQSGCNMOFCP-KHWIFYOGSA-N 456.498 2.952 0 40 JFAB COc1ccc(OC)c(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)c1 408662943 OGHKCDJGUGHHLL-WVZRZZCNSA-N 476.485 2.811 0 40 JFAB CCOc1ccc(S(=O)(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)cc1NC(=O)CC 408699116 UWAXJMICYPWRAP-UHFFFAOYSA-N 464.496 2.808 0 40 JFAB CC(=O)Nc1cc(C(=O)N2CCO[C@]3(CCCCc4ccccc4OCCN(C)C3=O)C2)ccn1 643557515 XARDQFOEDOYXLY-AREMUKBSSA-N 480.565 2.515 0 40 JFAB O=C(C[C@@H]1Cc2c(O)nc(=O)n(CCc3ccccc3)c2NC1=O)Nc1ccc(Cl)cc1 1548338283 AOGVQGKWKUXYIF-HNNXBMFYSA-N 452.898 2.985 0 40 JFAB O=C(Cc1cccc(C(F)(F)F)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 3557196 BCSZYAUCVRFBTK-UHFFFAOYSA-N 470.469 2.552 0 40 JFAB CC(=O)OC[C@H]1O[C@@H](c2cccc3c2c2ccccc2n3S(=O)(=O)c2ccccc2)[C@@H](O)[C@H]1O 5760712 JUURWDHVEPLGIB-VZVHPENPSA-N 481.526 2.756 0 40 JFAB CN1CCCN(C(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c2nc3ccccc3nc21 9169496 YBEYJFISNVMRHZ-UHFFFAOYSA-N 471.608 2.965 0 40 JFAB CC(C)CCNC(=O)COC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2 9285195 JVJVUPLBYWYYQH-UHFFFAOYSA-N 462.524 2.578 0 40 JFAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1 9339491 XRKXGPPVOYYKCD-UHFFFAOYSA-N 476.551 2.635 0 40 JFAB CC[C@@H](C)[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(OC)cc2)C1)C(=O)NCc1ccco1 9340255 IVOOEWKJQBOGKK-FGSXEWAUSA-N 491.610 2.536 0 40 JFAB C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CNC(=O)c3ccc(N4CCCC4=O)cc3)cc2)C1 9385691 NBPSHAVBEFJYHF-GOSISDBHSA-N 498.605 2.603 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)OCC(=O)N[C@H]3CCC[C@H](C)[C@H]3C)c2)C[C@@H](C)O1 9439204 BYLRACUWOMCBFA-KAUDDPROSA-N 466.600 2.582 0 40 JFAB C[C@H]1C[C@H](C)CN(C(=O)COC(=O)c2ccccc2NS(=O)(=O)c2ccc3c(c2)OCCO3)C1 9562556 QXRRQBWTPYWNOI-IRXDYDNUSA-N 488.562 2.920 0 40 JFAB COc1cccc(NC(=O)CSc2ccc3nnc(CCNC(=O)c4ccc(F)cc4)n3n2)c1 9578706 COFJEPOOTGTWGV-UHFFFAOYSA-N 480.525 2.975 0 40 JFAB COC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 9722595 OSLNUEYHTRRWEB-UHFFFAOYSA-N 451.526 2.671 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(c3nc(-c4ccc(C)cc4)cs3)CC2)cc1-n1cnnn1 12462028 HNAPXDJXECBIJB-UHFFFAOYSA-N 497.606 2.614 0 40 JFAB Cn1ccnc1[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)c1ccccc1 12547762 NMNFTKRBWPEUGE-NQIIRXRSSA-N 456.543 2.866 0 40 JFAB O=C(/C=C/c1ccc(OCc2cn3ccccc3n2)cc1)N1CCN(CC(=O)N2CCCC2)CC1 12549703 NIILLMRRVZOFNL-DHZHZOJOSA-N 473.577 2.693 0 40 JFAB O=C(CCc1nc(-c2cccs2)no1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 12556989 DFFZSZRFPSMNIY-UHFFFAOYSA-N 456.509 2.960 0 40 JFAB COc1ccc(/C=C/C(=O)N2CCc3sccc3[C@@H]2C)cc1S(=O)(=O)N1CCOCC1 12592477 IRMQZKNCSXWAGO-NBUZRDOWSA-N 462.593 2.937 0 40 JFAB C[C@H](NC(=O)CSc1nnc(N2CCOCC2)n1Cc1ccccc1)c1ccc2c(c1)OCO2 13128395 OCSWWEFPVOHBOW-KRWDZBQOSA-N 481.578 2.861 0 40 JFAB CCOc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCCOC)c2ccco2)cc1 13508484 IHRQMHLLCZZXQG-DEOSSOPVSA-N 477.521 2.960 0 40 JFAB COc1cccc(N2CCN(C(=O)[C@H]3CCCN(c4nc(Cl)nc5[nH]cnc45)C3)CC2)c1 13570274 BLZRHLJJBLACBW-HNNXBMFYSA-N 455.950 2.580 0 40 JFAB NC(=O)C1CCN(C(=O)c2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(Cl)cc2)CC1 13583900 RCWHQGOUWKQQJT-UHFFFAOYSA-N 461.971 2.819 0 40 JFAB COc1ccc(OC)c(NC(=O)[C@H]2C[C@H]([C@H](C)O)N[C@]23C(=O)Nc2ccc(Br)cc23)c1 13591907 XGURYEGZSFRVIY-YRMIPTGESA-N 490.354 2.611 0 40 JFAB COc1ccc(C(=O)Nc2nc(CN3C[C@H](C)O[C@H](C)C3)cs2)cc1S(=O)(=O)N1CCCC1 14122110 LUZVCMJKZDRXTH-IYBDPMFKSA-N 494.639 2.798 0 40 JFAB CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)cc1 14184827 IBZHZIKIUPDDNE-HRAATJIYSA-N 473.551 2.677 0 40 JFAB CCOc1ccccc1C(=O)N[C@@H](C(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1OC)C(C)C 14185149 BOTFCAFNFDHTJM-OAQYLSRUSA-N 477.583 2.737 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(CCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cc1 14795428 USVXYLRMBSFCOG-UHFFFAOYSA-N 481.640 2.847 0 40 JFAB COC[C@H](C)NC(=O)c1cc(-c2ccc(F)cc2)nc2c1c(C)nn2[C@H]1CCS(=O)(=O)C1 16992724 NCSPERWTRXHBAE-GUYCJALGSA-N 460.531 2.670 0 40 JFAB COCCn1nnnc1[C@H](c1cc2cccc(C)c2[nH]c1=O)N1CCN(c2cccc(C)c2C)CC1 19235603 WUGHXIBKFNTUMD-VWLOTQADSA-N 487.608 2.998 0 40 JFAB Cc1ccc(N(Cc2nnc(SCC(=O)N3[C@H](C)CCC[C@H]3C)n2C)S(C)(=O)=O)cc1 19925960 CFNMNUYBKCKXFF-IAGOWNOFSA-N 465.645 2.971 0 40 JFAB COC(=O)c1cc(NC(=O)Cc2cnc(-c3ccc(Cl)cc3)[nH]c2=O)cc(C(=O)OC)c1 19937710 ZBUONNUYIZBZOS-UHFFFAOYSA-N 455.854 2.845 0 40 JFAB Cc1cc(I)ccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C 20245277 NIFCRPFMLFRCQW-UHFFFAOYSA-N 491.326 2.990 0 40 JFAB CCOC(=O)C1=C(COC(=O)c2cc(Cl)c(N)cc2OC)NC(=O)N[C@H]1c1ccc(OC)cc1 21979047 DCGRQKVFKQSASS-FQEVSTJZSA-N 489.912 2.968 0 40 JFAB COc1ccc(OC)c([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccccc4O)c(=O)n32)c1 22753492 VBYIGTOALXHKCD-YOKWNPFVSA-N 494.569 2.910 0 40 JFAB CCOC(=O)C1=C(Cn2cnc3ccc(Br)cc3c2=O)NC(=O)N[C@@H]1c1ccco1 27240181 NIVSKWCMFZNPAC-QGZVFWFLSA-N 473.283 2.623 0 40 JFAB Cn1c(=O)n(CC(=O)N(Cc2ccc(C(=O)NCC(F)(F)F)cc2)C2CC2)c2ccccc21 31247671 VETXUMALFGRLCF-UHFFFAOYSA-N 460.456 2.823 0 40 JFAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cn([C@H](C)C(=O)OC)c4ccccc34)C2=O)o1 33562096 BNIGIQVVXDNTQG-OMJMQIJPSA-N 451.435 2.848 0 40 JFAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)cc(OC)c3O[C@H](C)C(=O)O)C2=O)o1 34868890 WMPKHFGEUGAILZ-QOUOVQQFSA-N 478.841 2.673 0 40 JFAB CCOc1cc2c(cc1CNC(=O)c1ccc3c(c1)SC1=NS(=O)(=O)CCN13)O[C@H](C)C2 39981635 XTLRJMLIQCKDGP-CYBMUJFWSA-N 473.576 2.950 0 40 JFAB COc1cccc(CNC(=O)Cn2c(=O)n(-c3ccccc3OC)c(=O)c3sccc32)c1 57490860 KIRVJPQGGLSXRM-UHFFFAOYSA-N 451.504 2.548 0 40 JFAB COc1ccc(N(CC(=O)NCc2cccnc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 59444170 DTVMSANSLZPRTP-UHFFFAOYSA-N 471.535 2.619 0 40 JFAB COC(=O)CN1C(=O)S/C(=C\c2ccc(OCC(=O)Nc3ccccc3OC)c(OC)c2)C1=O 106758050 MRQRQPSIMRRHQQ-ODLFYWEKSA-N 486.502 2.931 0 40 JFAB COc1ccc(Cl)cc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2Cl)C1 139009450 WKTIWFNYQIAQHB-GFCCVEGCSA-N 480.304 2.677 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 222626921 GBRKGZLKEZQEMO-QGZVFWFLSA-N 471.554 2.763 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O 223078048 CAVIQWUXCDFJDA-LJQANCHMSA-N 496.029 2.976 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 223214175 BRUSXARGOAYUNM-HXUWFJFHSA-N 463.575 2.762 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 223387853 NNLFRBCAWPNDFQ-LJQANCHMSA-N 482.002 2.668 0 40 JFAB CC(C)CCN1C(=O)[C@@H]2[C@H](C(=O)NC3CCCCC3)[C@@]3(C)C=C[C@@]2(O3)[C@H]1C(=O)NC(C)(C)C 245230295 OUEYSXIPPYPTFG-IKOQJJOSSA-N 459.631 2.937 0 40 JFAB O=C1Oc2cc(O)ccc2C(=O)[C@@H]1[C@@H](c1ccccc1O)[C@H]1C(=O)Oc2cc(O)ccc2C1=O 248011047 VSVOKBSLZNMNRF-WKCHPHFGSA-N 460.394 2.723 0 40 JFAB biogenic O=C1CCCN1CCOc1cccc(C(=O)N2CCOC[C@H](Cc3cccn4nccc34)C2)c1 257333752 YCXMZIIVUYUZIM-HXUWFJFHSA-N 462.550 2.667 0 40 JFAB Cc1ccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)[C@H](C)C(=O)NC(C)C)cc1 260704220 AFHOHIDKEBEYLW-HXUWFJFHSA-N 459.612 2.866 0 40 JFAB CS(=O)(=O)N(CC(=O)N1C[C@H](C(=O)NCc2ccccc2)Oc2ccccc21)C1CCCCC1 260833606 ZWKYWYQLOFZHIL-HSZRJFAPSA-N 485.606 2.691 0 40 JFAB CCOc1ccccc1N(CCCC(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)S(C)(=O)=O 260928624 JVBPVQJDOCNKOW-QGZVFWFLSA-N 482.624 2.912 0 40 JFAB C[C@H](NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)c1ccccc1 408658840 JACQKLZWVDOYMU-NSKCIOLFSA-N 472.541 2.825 0 40 JFAB COc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(OC)cc3)[C@@H]2c2ccc(OC)cc2)cc1 409052969 FSUPOKLWGNRPDU-GZUHYISBSA-O 460.510 2.729 0 40 JFAB Cc1cc(OC[C@]2(CC(N)=O)CN(C(=O)c3cc(CC(C)C)nn3C)CCO2)ccc1Cl 585284737 IGMXJCSZMYXYBB-QHCPKHFHSA-N 462.978 2.746 0 40 JFAB COc1cc(C)cc2oc(=O)c(CC(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)c(C)c12 2135737 RBRHPCZVBIISCL-LJQANCHMSA-N 464.474 2.960 0 40 JFAB biogenic COC(=O)CN1C(=S)N(c2ccc(OC)cc2)C(=O)[C@H]1CC(=O)Nc1ccc(Cl)cc1 2221833 ONDOPEHVVPWBDB-QGZVFWFLSA-N 461.927 2.853 0 40 JFAB CCOc1cc(/C=c2\sc3nc(-c4cc(OC)c(OC)c(OC)c4)nn3c2=O)ccc1OC(C)=O 2396121 NFOGALFKWDDPHX-JMIUGGIZSA-N 497.529 2.716 0 40 JFAB COC(=O)CSc1nnc(CNC(=O)c2cc(OC)cc(OC)c2)n1-c1ccc(F)cc1 2724002 GRQKVUCQXOYYOR-UHFFFAOYSA-N 460.487 2.619 0 40 JFAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1 3333329 OEODWKURQJGSBJ-UHFFFAOYSA-N 487.603 2.522 0 40 JFAB CC(=O)Oc1ccc([C@H]2c3cc(OC(C)=O)c(OC(C)=O)cc3C[C@H]3C(=O)OC[C@H]23)cc1OC(C)=O 4404420 DNMNGEFEECGXMP-RNHFSVANSA-N 496.468 2.865 0 40 JFAB CCOc1ccccc1N(CC(=O)NC1CCCC1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1 6631364 IYYULTNEWPFHAT-UHFFFAOYSA-N 466.517 2.970 0 40 JFAB C[C@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)C1=O 8623324 KRJNGWJTIPIBRF-JOCHJYFZSA-N 490.969 2.530 0 40 JFAB CCOC(=O)c1ccc(N2C(=O)C=C(NC3CCN(C(=O)c4ccc(F)cc4)CC3)C2=O)cc1 8771764 WEYQGFYRPCRHPD-UHFFFAOYSA-N 465.481 2.654 0 40 JFAB O=C(c1ccc(-n2cccn2)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 8986932 HQGLZKVKLJUKRT-UHFFFAOYSA-N 450.564 2.898 0 40 JFAB COc1ccc([C@H]2[C@H](C(C)=O)N3N=Cc4ccccc4[C@H]3C23C(=O)OC(C)(C)OC3=O)cc1OC 9191337 UJNDHEPUUPJEEV-FKBYEOEOSA-N 478.501 2.972 0 40 JFAB CC[C@@H](C)[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N1CCN(c2ccccc2F)CC1 9218365 RQWDODUSUBUAAF-IERDGZPVSA-N 458.559 2.628 0 40 JFAB COc1ccc(C)cc1NC(=O)CCNC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1 9305449 FYTQSLYHGPXKML-UHFFFAOYSA-N 459.568 2.549 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2cc(C(=O)OCc3cc(=O)n4ccsc4n3)ccc2Cl)C[C@H](C)O1 9437182 FFSRQEIDQUFAOU-STQMWFEESA-N 497.982 2.564 0 40 JFAB CCN(C(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1cccs1)[C@@H]1CCS(=O)(=O)C1 9594777 OLKNHVMKAUFHSF-QGZVFWFLSA-N 473.576 2.793 0 40 JFAB O=c1[nH]c(CN2CCN(S(=O)(=O)c3cccs3)CC2)nc2scc(-c3ccco3)c12 9725822 GCYGFDDQOIVZQM-UHFFFAOYSA-N 462.578 2.813 0 40 JFAB CC(=O)Nc1nonc1-c1nnc(SCc2cc3c(cc2Br)OCO3)n1C 9878190 LDMZGVDDQCAAPZ-UHFFFAOYSA-N 453.278 2.607 0 40 JFAB COc1ccccc1N1CCN(C(=O)NCc2ccc(S(=O)(=O)N3CCCC3)s2)CC1 9943530 UAMGULOBJKIALR-UHFFFAOYSA-N 464.613 2.573 0 40 JFAB O=C(CCCc1nc2ccccc2s1)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 9953548 LXORGKCXASCLIM-UHFFFAOYSA-N 459.593 2.956 0 40 JFAB COC(=O)C1=C(C(=O)c2ccc(F)cc2)[C@H](c2cccc(Br)c2)n2nnnc2N1 10232087 GZAYSIPFFMVNGD-INIZCTEOSA-N 458.247 2.900 0 40 JFAB O=C(CSc1ncnc2c1nnn2Cc1ccccc1F)NCc1ccc2c(c1)OCO2 11758544 QQIWTDNURQTAAZ-UHFFFAOYSA-N 452.471 2.546 0 40 JFAB COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1ccc(C)cc1Br 11906401 UEOAMNAUCGDDKE-UHFFFAOYSA-N 489.369 2.633 0 40 JFAB COC(=O)c1ccc2c(=O)n(CC(=O)NCC3CCN(Cc4ccccc4F)CC3)c(S)nc2c1 12415801 NKZNFMWVBFSVLW-UHFFFAOYSA-N 498.580 2.639 0 40 JFAB COc1cc2c(c(OC)c1OC)-c1ccc(N3CCN(C)CC3)c(=O)cc1[C@@H](NC(C)=O)CC2 12657938 BMMFLWAFXDUKNO-FQEVSTJZSA-N 467.566 2.615 0 40 JFAB biogenic COC[C@H](C)n1c(SCC(=O)Nc2oc(C)c3c(C)n[nH]c(=O)c23)nc2ccccc2c1=O 12930612 IPZVMADQDXZZML-NSHDSACASA-N 469.523 2.781 0 40 JFAB O=C(CN1CCN(c2cn[nH]c(=O)c2Br)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1 14187749 VQBKJBYKUNMNGF-UHFFFAOYSA-N 494.699 2.965 0 40 JFAB COc1ccccc1CN1C(=O)[C@@H]2[C@@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 15958195 KFBIRVXIQRCULY-VPNXBQJBSA-N 483.524 2.564 0 40 JFAB biogenic C[C@@H](C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1)N(C)CC(=O)Nc1ccccc1C(F)(F)F 16634656 GTFILPDHAYWWJY-AWEZNQCLSA-N 486.516 2.853 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)NCCc2ccccc2)c1 16689731 VWVHUPLAPZNLPA-JOCHJYFZSA-N 471.623 2.712 0 40 JFAB COc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)cc(OC)c1OC 17861245 IAEIUUGUOXAEPW-UHFFFAOYSA-N 474.579 2.738 0 40 JFAB CCCCOc1ccc(C(=O)NCC(=O)OCC2=C(C(=O)OCC)[C@H](c3ccco3)NC(=O)N2)cc1 18352170 ZQBSZGFHVOGFGM-QFIPXVFZSA-N 499.520 2.603 0 40 JFAB CCc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)C(=S)NCCCN3CCOCC3)cc2c1 19823028 FDDCRFSJQHFTMG-QFIPXVFZSA-N 472.655 2.668 0 40 JFAB COc1ccc(Cn2nnnc2[C@@H](c2cc3cc(C)c(C)cc3[nH]c2=O)N2CCOCC2)cc1 20079961 BUORCMGLGMWAQC-HSZRJFAPSA-N 460.538 2.610 0 40 JFAB C[C@@H]1[C@@H](NC(=O)CC(C)(C)C)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCCN3CCOCC3)[C@H](O)[C@@H]12 20466332 GIOPOJVLTPLIED-HFVUWPSASA-N 479.706 2.815 0 40 JFAB biogenic,in-vitro O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1)c1ccccc1 23542274 DGAHAFOKIVJQGO-JYFHCDHNSA-N 499.567 2.539 0 40 JFAB CCCn1c(SCC(=O)NCCCN(C)c2ccccc2)nc2cc(S(N)(=O)=O)ccc21 24759333 CSGWYIXCJDKRBM-UHFFFAOYSA-N 475.640 2.829 0 40 JFAB O=S(=O)(c1cccs1)N1CCN(C[C@@H](O)COc2cc(Cl)ccc2Cl)CC1 25500408 OKIPRCKCBDVSAH-CQSZACIVSA-N 451.397 2.801 0 40 JFAB COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Cc1csc(NC(=O)c2ccco2)n1 32717014 IRADIRYDKOWMMM-KRWDZBQOSA-N 452.492 2.913 0 40 JFAB CCCNC(=O)[C@@H]1CN(C(=O)c2nn(-c3ccccc3F)c(C)cc2=O)c2ccccc2O1 32768272 AVURJUZXHPYRKC-NRFANRHFSA-N 450.470 2.614 0 40 JFAB O=C(OCc1nnnn1-c1ccccc1)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl 32865207 BCDFVUHIIZETBB-UHFFFAOYSA-N 468.322 2.767 0 40 JFAB Cc1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3)nc2s1 41076596 MPRYSKLQOJKQRV-UHFFFAOYSA-N 464.459 2.797 0 40 JFAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3C[C@@H]3CCCO3)cc2c1 57606947 ZMEQWQCQFLEBPH-NRFANRHFSA-N 488.548 2.933 0 40 JFAB Cc1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3cccc(C(F)(F)F)c3)CC2=O)cc1 138569698 WNCSLLGFHIZPPW-OAHLLOKOSA-N 463.412 2.689 0 40 JFAB CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O 222820779 KXSAFRBYHFTOEL-INIZCTEOSA-N 497.564 2.683 0 40 JFAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 223171926 RHZYVJICFJZCOS-FQEVSTJZSA-N 485.606 2.943 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C 224122689 VCOKTZNHTFYLTN-JOCHJYFZSA-N 488.654 2.860 0 40 JFAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 224649537 WCWPCIJMVXLHJT-NRFANRHFSA-N 485.606 2.719 0 40 JFAB CC[C@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1cc2cc3c(cc2nc1O)OCO3)C[C@H]1CCCO1 253500319 BMSVTIBRIMWQGY-SVFBPWRDSA-N 496.568 2.967 0 40 JFAB Cc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O 260890740 LKNSSLXINKLEJT-HXUWFJFHSA-N 459.612 2.951 0 40 JFAB CN(C)S(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCCCCC1)c1ccccc1 408601574 ANQVVYWXEGRJKY-UHFFFAOYSA-N 458.584 2.954 0 40 JFAB COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(OC)c(OC)c3)[C@@H]2c2ccccc2)cc1 409059542 QOGDLXNYIHUJNS-LEMNDLQOSA-O 460.510 2.729 0 40 JFAB COCCCNC(=O)Cn1cc(/C=C2\SC(=O)NC2=O)c2cc(Br)ccc21 409129820 HGMWFBCJEHNPEJ-CHHVJCJISA-N 452.330 2.880 0 40 JFAB Cc1ccc(N2CCC(O)(CN3CCOC[C@](O)(COc4ccc(F)c(C)c4)C3)CC2)cc1 585282646 MAKWQRFMLSIHAC-SANMLTNESA-N 458.574 2.916 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(C)nn(CC)c3C)c(=O)n2[C@H]1c1ccccc1 650016 ZYUUQUDVRNTHII-YMFQVDJJSA-N 450.564 2.632 0 40 JFAB CCOC(=O)Cn1nnnc1CN(CCc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O 926451 HZBMUPVBKMIAFM-UHFFFAOYSA-N 460.538 2.631 0 40 JFAB COc1ccc(C2=NO[C@@H](Cn3c(Cc4ccc(Cl)cc4)nc4c3c(=O)n(C)c(=O)n4C)C2)cc1 4039258 VWBZRBIQAKYQDG-LJQANCHMSA-N 493.951 2.880 0 40 JFAB CCOc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](CC)C(=O)NC1CCCC1 6821130 PMLZNKIAQLXVPC-CQSZACIVSA-N 459.572 2.707 0 40 JFAB COc1cc(NC(=O)Cn2nnc(-c3ccc(C(F)(F)F)cc3)n2)c(C(=O)O)cc1OC 8584822 BFFNYEWFUMGJON-UHFFFAOYSA-N 451.361 2.713 0 40 JFAB aggregator COc1ccc(S(=O)(=O)NC[C@@H](c2ccco2)S(=O)(=O)c2cccs2)cc1OC 8601887 SWPQEUMUJGCMDB-KRWDZBQOSA-N 457.551 2.852 0 40 JFAB CSc1nc2nc(C)c(CCC(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)c(C)n2n1 8878996 SINDPTRVYDDWCQ-UHFFFAOYSA-N 465.583 2.902 0 40 JFAB CNC(=O)NC(=O)[C@@H](OC(=O)c1ccc2c(c1)C(=O)N(CCC(C)C)C2=O)c1ccccc1 8880094 IHFSRPZZORVWEV-IBGZPJMESA-N 451.479 2.682 0 40 JFAB O=C(CNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)Nc1ccccc1F 9048426 FRMVOLXWUAEMCE-AWEZNQCLSA-N 453.923 2.635 0 40 JFAB Cc1ccc(NC(=O)[C@@H](C)Nc2cccc(N3CCCC3=O)c2)cc1S(=O)(=O)N1CCOCC1 9469269 ZJABXLMKLXROMT-GOSISDBHSA-N 486.594 2.582 0 40 JFAB O=C(CN(Cc1ccco1)Cc1ccco1)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1 9585299 JILNNSWNRXDNSA-UHFFFAOYSA-N 479.505 2.686 0 40 JFAB Cc1ccc(NC(=O)NC(=O)COC(=O)c2cccc(S(=O)(=O)N(C)C(C)C)c2)c(C)c1 9751022 NQLFBQPYLBEIJE-UHFFFAOYSA-N 461.540 2.837 0 40 JFAB CCc1cccc(-n2c(SCc3nn4c(=O)cc(C)nc4s3)nnc2N2CCOCC2)c1 9782519 CPMKAMPUASDUPF-UHFFFAOYSA-N 469.596 2.731 0 40 JFAB CN(C)CCCN(C(=O)CN1C(=O)c2ccccc2C1=O)c1nc2cc3c(cc2s1)OCCO3 10068235 MHWDWEUCYRAVOG-UHFFFAOYSA-N 480.546 2.648 0 40 JFAB O=C(CCCN1C(=O)NC2(CCCC2)C1=O)Nc1ccc2nc(N3CCOCC3)sc2c1 10218241 LRQKEJACLXIUFO-UHFFFAOYSA-N 457.556 2.716 0 40 JFAB COC(=O)C1=C(CS(=O)(=O)c2ccc(Br)cc2)NC(=O)N[C@H]1c1ccccc1 10273330 NFAPCOLYQRNMHO-KRWDZBQOSA-N 465.325 2.704 0 40 JFAB CCN(CC(=O)NC(C)C)C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(OC)cc1 10439218 WMBQBUSEUMHUON-UHFFFAOYSA-N 482.606 2.919 0 40 JFAB CC1CCN([C@@H](CNC(=O)c2cccc(N3C(=O)CCS3(=O)=O)c2)c2ccccc2)CC1 11998720 BMGJVYSQVWVAOF-QFIPXVFZSA-N 455.580 2.956 0 40 JFAB Cc1cc(C)n2nc(SCc3ccccc3C(=O)N3CCN(C[C@H]4CCCO4)CC3)nc2n1 12568901 VAHKERIGGFFIOQ-HXUWFJFHSA-N 466.611 2.970 0 40 JFAB Cc1ccc(NC(=O)c2ccc(I)cc2)cc1S(=O)(=O)N1CCOCC1 12678700 ZCAYVZVLCKFJMN-UHFFFAOYSA-N 486.331 2.873 0 40 JFAB C[C@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccc2c(c1)OCCO2 12701718 INYDXDAHQZGDKZ-MRXNPFEDSA-N 494.527 2.731 0 40 JFAB Cc1nn(C)c2sc(C(=O)N3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)cc12 12785776 SHFXIVKMCULYGD-UHFFFAOYSA-N 483.413 2.852 0 40 JFAB CC(C)[C@@H](NCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccc2c(c1)OCCCO2 12995960 MWCMFQMKBHQOBY-RUZDIDTESA-N 487.622 2.668 0 40 JFAB COc1cc(C(=O)N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)cc(OC)c1OC 13028112 JYMFZLFVFUNJHN-UHFFFAOYSA-N 474.521 2.804 0 40 JFAB Cn1nnnc1SCC(=O)Nc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1 13116267 RLRYKDJFUNJMSH-UHFFFAOYSA-N 471.974 2.557 0 40 JFAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1 13633190 OMWVYRNKZBGZAU-UHFFFAOYSA-N 451.976 2.708 0 40 JFAB CCc1ccccc1NC(=O)CN1CCN(C(=O)/C=C/c2cn(Cc3ccccc3)nn2)CC1 14121245 FLRZMFOWMCLZOB-OUKQBFOZSA-N 458.566 2.685 0 40 JFAB O=C(c1ccco1)N1CCC(C(=O)N2C[C@H](C(=O)N3CCCCC3)Oc3ccccc32)CC1 14180225 ZDWOJQJMIHTFHM-JOCHJYFZSA-N 451.523 2.939 0 40 JFAB COC(=O)c1ccc(NC(=O)Cn2cc(OC)c(=O)cc2CSc2nc(C)cc(C)n2)cc1 17014025 UHZFQSVNAQGHLF-UHFFFAOYSA-N 468.535 2.981 0 40 JFAB C[C@@H](OC(=O)c1cc(Cl)c2c(c1)OCCCO2)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 17757149 SMLASSZKVMUKLA-CYBMUJFWSA-N 482.942 2.936 0 40 JFAB Cc1ccccc1N(CC(=O)Nc1c(C(=O)N2CCOCC2)oc2ccccc12)S(C)(=O)=O 18948376 BSZSJGMHGWZTKH-UHFFFAOYSA-N 471.535 2.618 0 40 JFAB Cc1cccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)cc3C)CC2=O)c1 20102971 CZRUSNXIIBQTND-INIZCTEOSA-N 488.338 2.741 0 40 JFAB COCCN1CCc2nc(SCC(=O)Nc3ccc(Br)cc3)nc(O)c2C1 20467814 QWVVBHNKEAZBKK-UHFFFAOYSA-N 453.362 2.680 0 40 JFAB Cc1cc(NC(=O)[C@H](C)Sc2nnc(CN3CCCCCC3=O)n2-c2cccnc2)no1 21604768 AAIIHLNYKHIFIW-HNNXBMFYSA-N 455.544 2.981 0 40 JFAB CCOc1ccccc1NC(=O)CSc1nc(=O)n(CCN2CCOCC2)c2c1CCCC2 22909101 KREUIKBEGWJJTK-UHFFFAOYSA-N 472.611 2.584 0 40 JFAB O=C1COc2cc(S(=O)(=O)N3CCN(Cc4nc5ccccc5s4)CC3)c(Cl)cc2N1 23666262 XWIDVYCCMDZMJG-UHFFFAOYSA-N 478.983 2.787 0 40 JFAB CCOC(=O)c1c(NC(=O)Cn2c(CN3CCOCC3)nc3ccccc3c2=O)sc(C)c1CC 32859713 GRFBFNBYOMJFQA-UHFFFAOYSA-N 498.605 2.976 0 40 JFAB COc1ccccc1N1CCN(C(=O)Cn2c(=O)n(CCC(C)C)c(=O)c3sccc32)CC1 57426623 BKUHKROVKMTCFB-UHFFFAOYSA-N 470.595 2.628 0 40 JFAB COc1ccc(NC(=O)Cn2c(=O)n(-c3ccccc3OC)c(=O)c3sccc32)c(OC)c1 57490675 CGQYXSAFVKDGNA-UHFFFAOYSA-N 467.503 2.878 0 40 JFAB CCCn1cc(C(=O)NCC2CC2)c(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)n1 67245701 QICYTCGKIGSDGF-UHFFFAOYSA-N 466.007 2.597 0 40 JFAB COc1ccccc1-n1cnnc1SCC(=O)NCCN1C(=O)S/C(=C/c2cccnc2)C1=O 96505246 XWGXZUHMXRWWDQ-WOJGMQOQSA-N 496.574 2.616 0 40 JFAB COc1ccc(N2C[C@H](C(=O)NCCN3C(=O)S/C(=C/c4ccccc4)C3=O)CC2=O)c(OC)c1 96585725 XJWHWXIQUKNAFU-KKJJZKEWSA-N 495.557 2.909 0 40 JFAB COC[C@H](C)NC(=O)Cn1c(=O)/c(=C/c2c(Cl)cccc2Cl)s/c1=C/C(=O)C(C)(C)C 105764766 FEAXHOSBDKURGK-KIWOJQQLSA-N 485.433 2.592 0 40 JFAB Cc1n[nH]c(SCCNC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)n1 222543188 FITYJBOTIGADJL-LBPRGKRZSA-N 478.427 2.729 0 40 JFAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(C(=O)NCCSc2nc(C)n[nH]2)CC1 222614179 HIBZPOUSLYWJSF-UHFFFAOYSA-N 481.644 2.554 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 222671558 YVYDMNYYMRYVAJ-RRQGHBQHSA-N 466.365 2.798 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O 223654964 OQRZWPHWUNOBQL-IBGZPJMESA-N 475.611 2.631 0 40 JFAB COC(=O)COc1c(I)cc(I)c2cccnc12 225393313 MLZCSHLZGUZNTD-UHFFFAOYSA-N 469.016 2.996 0 40 JFAB CC(=O)c1cccc(N(CC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 225506410 OCIKFNPJMNZEEJ-IBGZPJMESA-N 487.622 2.906 0 40 JFAB COc1cccc(-c2noc(CNC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(C)cc4)C3)n2)c1 225528413 NSQUJYMDGGRNGP-GOSISDBHSA-N 470.551 2.771 0 40 JFAB CCc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O 225655545 SLYCPQWATKMLRL-IBGZPJMESA-N 489.638 2.966 0 40 JFAB CS(=O)(=O)N(CC(=O)N1C[C@@H](C(=O)NCCc2ccccc2)Oc2ccccc21)C1CCCCC1 226040804 VTCFDMSFGDTGAF-DEOSSOPVSA-N 499.633 2.734 0 40 JFAB COc1cccc(CN2CCN3C(=O)c4ccccc4OCC[C@@H]4CCC[C@@H](CNC(=O)[C@@H]3C2)O4)c1 253399744 JVYQUKJGWACOCG-RSEQLOHWSA-N 493.604 2.858 0 40 JFAB CCn1c(CCCC(=O)N2C[C@@H](O)[C@H](n3ccc4cc(C(N)=O)ccc43)C2)nc2ccccc21 257257141 KOFLDPKAVRLJEP-DHIUTWEWSA-N 459.550 2.877 0 40 JFAB O=C1NCCNC(=O)C2(C/C=C/COc3ccccc31)CCN(C(=O)CCc1cccnc1)CC2 257312665 UPASOSLHGAEELS-ONEGZZNKSA-N 476.577 2.508 0 40 JFAB Cc1ccc2c(c1)N(S(C)(=O)=O)C[C@H](C(=O)NCc1ccccc1CN1CCCCC1)O2 260899700 PPQRPHDXFUJEDM-HSZRJFAPSA-N 457.596 2.824 0 40 JFAB CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(O)cc4)c(=O)n32)cc1OCC 408937936 RFARRCKNDAWISW-ZAAFRKLLSA-N 480.542 2.521 0 40 JFAB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3ccc(NC(C)=O)cc3)c2=O)=N1 409035906 UPIYZLZUBOJZKO-PZHBDVNGSA-N 461.543 2.757 0 40 JFAB CCOC(=O)COc1cc(/C=C2\SC(=O)N(CC(=O)OCC(C)C)C2=O)ccc1OC 409213149 OTMBYEVWGVOIDW-MFOYZWKCSA-N 451.497 2.873 0 40 JFAB CCn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1 409332319 QRSQUCLYMPSZIQ-UHFFFAOYSA-N 453.524 2.997 0 40 JFAB COc1cc(CNC[C@@]2(O)CCCN(c3ncccn3)C2)ccc1OCCN1CCC(C)CC1 585274678 ZJLOPULUNWJCFN-SANMLTNESA-N 469.630 2.717 0 40 JFAB Cc1ccc(Cn2c(SCc3cc(=O)[nH]c4ccccc34)nc3c2c(=O)n(C)c(=O)n3C)cc1 930502 VRHQFHVJULAVRG-UHFFFAOYSA-N 473.558 2.924 0 40 JFAB CC(=O)N[C@H]1C(=O)N=C(SCC(=O)Nc2cccc3ccccc23)N(c2ccccc2)C1=O 2769079 HUEJJZIAFNYHLT-NRFANRHFSA-N 460.515 2.946 0 40 JFAB COc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2[C@H]2CCS(=O)(=O)C2)cc1OC 8917258 ZSZADGWUENMWMT-VBKZILBWSA-N 455.488 2.543 0 40 JFAB O=c1[nH]c(CSC2=N[C@@H]3CS(=O)(=O)C[C@H]3N2c2cccc(Cl)c2)nc2ccccc12 8993408 ZSSLNOULEDUTND-IAGOWNOFSA-N 460.968 2.852 0 40 JFAB Cc1cc(NC(=O)CN2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)n(-c2ccccc2)n1 9580857 SZSMWPSGWJKQHV-UHFFFAOYSA-N 471.558 2.655 0 40 JFAB CCCCN(C(=O)CSc1nnc(-c2cccs2)o1)c1c(N)n(CCCC)c(=O)[nH]c1=O 9664907 RFJLQNPTTYLGHT-UHFFFAOYSA-N 478.600 2.956 0 40 JFAB Cc1cccc(C)c1-n1nnnc1SCC(=O)N(Cc1cccs1)[C@@H]1CCS(=O)(=O)C1 9728817 XTYURGGJZJEKFV-MRXNPFEDSA-N 477.637 2.649 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2ccc(OCc3cn4ccccc4n3)cc2)CC1 9731672 OAWQRBZXJIEPIA-UHFFFAOYSA-N 495.561 2.665 0 40 JFAB CCOC(=O)c1ccccc1NC(=O)COc1cc(=O)n(-c2ccc(C)cc2)nc1C(=O)OCC 9761847 KQDLFPUNJDQRTB-UHFFFAOYSA-N 479.489 2.912 0 40 JFAB O=C(c1cccc(Br)c1)N1CCN(c2ncnc3c2nnn3-c2ccccc2)CC1 9824089 ZXYZHFMHPYEPMU-UHFFFAOYSA-N 464.327 2.935 0 40 JFAB COc1ccc(/C=C/C(=O)NCc2nnc(SCC(=O)NCc3ccccc3)n2C)cc1OC 10127253 YCCFZVSVCIKYIE-ZRDIBKRKSA-N 481.578 2.570 0 40 JFAB O=C(CCc1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 10750802 GPQKFCUSODMYPV-UHFFFAOYSA-N 484.496 2.942 0 40 JFAB C[C@@H](OC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)C(=O)Nc1ccc(Cl)cn1 11053184 NUGAIZWWVIFQBZ-LLVKDONJSA-N 497.865 2.978 0 40 JFAB COc1ccc(-n2nnc3c(SCC(=O)Nc4ccc(OC)c(OC)c4)ncnc32)cc1 11758671 QMLUFQJLCGWLLJ-UHFFFAOYSA-N 452.496 2.967 0 40 JFAB CSCC[C@H](NC(=O)c1cccc(C)c1)C(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 12589745 XTFNGASJZZTEPX-QFIPXVFZSA-N 489.663 2.688 0 40 JFAB Cc1ccc(Cn2nc(C)c(C(=O)N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)c2C)cc1 12915882 ZTHPUYYHWDRVIA-XMMPIXPASA-N 474.561 2.981 0 40 JFAB CC(C)c1ccc([C@@]2(C)NC(=O)N(CN3CCN(S(=O)(=O)c4cccs4)CC3)C2=O)cc1 13097697 TUWSANCNOXCRHD-JOCHJYFZSA-N 476.624 2.603 0 40 JFAB COc1ccc(S(=O)(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1C(=O)N1CCCCC1 13568855 LKLRRCWPRATRCA-UHFFFAOYSA-N 481.596 2.518 0 40 JFAB COc1cc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)ccc1OC(F)F 13960347 CVOCCUVQPXKWNK-UHFFFAOYSA-N 469.510 2.550 0 40 JFAB COC(=O)CCn1c(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCCO3)nc2ccccc2c1=O 17181075 CYCNAIIILOMVBQ-AWEZNQCLSA-N 469.519 2.850 0 40 JFAB O=C(NCCCCCCNC(=O)NC[C@@H]1COc2ccccc2O1)NC[C@H]1COc2ccccc2O1 18010366 WPNLZBOXMJJXLF-BGYRXZFFSA-N 498.580 2.825 0 40 JFAB CS(=O)(=O)N1C[C@@H](C(=O)N2CCN(C/C=C/c3ccccc3)CC2)Oc2ccc(Cl)cc21 20486636 LLUBFSFTAJTWCR-PABBZOGXSA-N 475.998 2.725 0 40 JFAB CC(C)NS(=O)(=O)c1cccc(C(=O)N2CCCc3cc(S(=O)(=O)N4CCCC4)ccc32)c1 21478917 TXYHXBGMLFTWNC-UHFFFAOYSA-N 491.635 2.751 0 40 JFAB CN(CC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Cc1ccccc1C(F)(F)F 22965956 BRGCZCZGAPUGIB-UHFFFAOYSA-N 473.492 2.809 0 40 JFAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3cc(C)nn3-c3ccc(C)cc3)C2=O)cc1OC 23104444 OJOOBZGHAVNLJT-RUZDIDTESA-N 477.521 2.912 0 40 JFAB O=C(NCc1ccccc1CN1CCOCC1)c1cccc(S(=O)(=O)NCc2ccccc2)c1 23955873 DINDBVOVUVOJBU-UHFFFAOYSA-N 479.602 2.927 0 40 JFAB O=C1CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(-c4nc5ccccc5[nH]4)cc3)cc2)CCN1 24864318 OJMUCMLWJLSPIK-UHFFFAOYSA-N 475.530 2.603 0 40 JFAB Cc1cc(O[C@@H](C)C(=O)O[C@@H](CN2CCN(C)CC2)CN2C(=O)c3ccccc3C2=O)ccc1Cl 28293243 MKQQFVMCLBJMNI-ICSRJNTNSA-N 499.995 2.871 0 40 JFAB COC(=O)/C=C/c1ccc(OC(=O)CN(C)S(=O)(=O)c2ccc(Cl)s2)c(OC)c1 29623844 LBOQJIQAKUOFEO-VMPITWQZSA-N 459.929 2.822 0 40 JFAB NC(=O)C1CCN(c2nc3ncc4c(c3c(=O)[nH]2)C[C@@H](c2cccc(Cl)c2)CC4=O)CC1 30903358 VVWPXLMLDULHMI-CQSZACIVSA-N 451.914 2.586 0 40 JFAB Cc1ccc([C@H](CN2CCOCC2)NC(=O)c2sc(-c3c(C)c(C)nn(C)c3=O)nc2C)cc1 32815183 JBNARIUYUAPSAB-FQEVSTJZSA-N 481.622 2.941 0 40 JFAB O=C(CN1CCN(C(=O)Cn2c(C(F)(F)F)nc3ccccc32)CC1)NCc1ccccc1 32876612 IQRLUTLGQRGTFW-UHFFFAOYSA-N 459.472 2.516 0 40 JFAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NC(=O)CN3C(=O)N[C@](C)(c4ccccc4)C3=O)cc2)C1 34858841 ARHOLYNFPHZWPK-DPOKWSEZSA-N 498.605 2.759 0 40 JFAB O=C(CN1CCN(C(=O)c2cn(Cc3ccccc3)nc2-c2cccnc2)CC1)N1CCCCC1 35336349 PCTZNEYGPLDBOD-UHFFFAOYSA-N 472.593 2.764 0 40 JFAB Cc1cc(CN2CCN(C(=O)c3cccc(S(=O)(=O)N(C)C4CCCCC4)c3)CC2)on1 40013320 IVYJRHJTXLZMPL-UHFFFAOYSA-N 460.600 2.894 0 40 JFAB CCOC(=O)c1cc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2OC)ccc1Cl 44848957 YFQRUTRIEUEPLW-UHFFFAOYSA-N 482.942 2.799 0 40 JFAB COc1ccc(-c2noc(CN3CCN(C(=O)c4cc(OC)c(OC)c(OC)c4)CC3)n2)cc1 57799054 ILZZLACDNGRBRK-UHFFFAOYSA-N 468.510 2.729 0 40 JFAB O=C(NCc1ccc2c(c1)OCO2)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 64985392 TXWZQMHSJYZVLT-QFIPXVFZSA-N 452.488 2.688 0 40 JFAB COc1ccccc1Cn1c(=O)c2sccc2n(CC(=O)NCc2ccc(OC)c(OC)c2)c1=O 67205627 RMFQNUNQOSQJIP-UHFFFAOYSA-N 495.557 2.615 0 40 JFAB c1ccc(-n2ncc3c2ncn2nc(CC45C[C@@H]6C[C@@H](C4)CC(n4ncnn4)(C6)C5)nc32)cc1 102647109 QAKHYEVDGBATCS-GAAJCNLQSA-N 452.526 2.988 0 40 JFAB Cc1cc(NC(=O)[C@@H]2[C@@H]3C(=O)N(CCC(C)C)[C@@H](C(=O)NCc4ccccc4)[C@@]34C=C[C@@]2(C)O4)no1 169300132 KTRDUBAGADPKCC-JLWWNEAZSA-N 492.576 2.825 0 40 JFAB CCOCCCNS(=O)(=O)c1cc(C(=O)O)ccc1NCCc1ccc(OC)c(OC)c1 217508682 KVEYRYFKYLLZAG-UHFFFAOYSA-N 466.556 2.762 0 40 JFAB COc1ccc(CNC(=O)CCCN(c2ccccc2C)S(C)(=O)=O)c(OC)c1OC 222582306 WRLSXFNPCCXAAA-UHFFFAOYSA-N 450.557 2.883 0 40 JFAB CC[C@H](NC(=O)CN(C)S(=O)(=O)c1ccc(OC)c(OC)c1)c1ccc(OC)c(OC)c1 222625425 NXWHKDHZOUVJRT-KRWDZBQOSA-N 466.556 2.609 0 40 JFAB CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 224064352 MDUKXCSSSBYQFD-LJQANCHMSA-N 459.612 2.611 0 40 JFAB CC[C@H](NS(=O)(=O)c1nnc(NC(=O)c2ccccc2C)s1)c1ccc(S(C)(=O)=O)cc1 224332615 FFYYNBPLRAJHMS-KRWDZBQOSA-N 494.620 2.932 0 40 JFAB C[C@@H]1CCCN(c2cc(N3Cc4ccccc4C3)nc(NC(=S)NCCN3CCOCC3)n2)C1 225904323 OSFLXQZPAGOHKF-LJQANCHMSA-N 481.670 2.852 0 40 JFAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)N(C)Cc2cc(OC)c(OC)c(OC)c2)cc1C 226060020 HNZAZTSYGWHPOH-UHFFFAOYSA-N 480.583 2.699 0 40 JFAB Cc1nccn1-c1cccc([C@@H]2CCCN2C(=O)c2ccccc2NC(=O)CN2CCOCC2)n1 257259879 LALFICVVBKOKTQ-QHCPKHFHSA-N 474.565 2.824 0 40 JFAB COc1ccc([C@H]2CN(C(C)=O)CCN2C(=O)c2cccc(NC(=O)c3cnn(C)c3)c2)cc1 257306726 SVNOZLMVNLHLQT-HSZRJFAPSA-N 461.522 2.727 0 40 JFAB COc1ccc(S(=O)(=O)N(CC(=O)NCCCn2ccnc2)c2ccc(Cl)cc2)cc1 408626475 XIHONIZLKQKEIU-UHFFFAOYSA-N 462.959 2.947 0 40 JFAB O=C(COC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)Nc1ccc(F)cc1 408668006 UNGXFXRMTVMBPO-AVDACDSBSA-N 464.493 2.950 0 40 JFAB CC(=O)Nc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(Br)cc3)C2)cc1 408672870 XSBRRAGEPYZGJC-CQSZACIVSA-N 474.311 2.942 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(F)c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC 408987609 QRGVHUSAWUVULK-AFHVAHMMSA-N 482.533 2.955 0 40 JFAB CNC(=O)Cc1csc(NC(=O)CCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@H]23)n1 524735197 FLAPZIOMPUDQCS-OAQYLSRUSA-N 475.530 2.575 0 40 JFAB O=C(NC1CC1)c1nnc2n1C[C@@H]1N(C(=O)C3CC(F)(F)C3)CC[C@]1(c1ccccc1)CC2 2055746432 DOJDTICRZYIMSY-MBSDFSHPSA-N 455.509 2.701 0 40 JFAB Cc1ccc(C)c(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(F)cc2)c1 798868 XBKMXYNFLMBBDD-UHFFFAOYSA-N 481.553 2.969 0 40 JFAB CCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 2096491 CHOGDCRJNDVTJI-FSSWDIPSSA-N 450.583 2.895 0 40 JFAB biogenic Cc1ccc(-n2c3c(c(=O)[nH]c2=O)[C@](NC(=O)c2cccc(Cl)c2)(C(F)(F)F)C(=O)N3)cc1 2192379 BRUHYGNXDXAQAM-HXUWFJFHSA-N 478.814 2.627 0 40 JFAB COc1ccc(CNC(=O)COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)cc1OC 3372818 CNGPLASEXPTXGC-UHFFFAOYSA-N 478.457 2.566 0 40 JFAB Cc1cc(SCC(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)c(C)cc1Br 3448225 MPPBPQCFIZBONB-UHFFFAOYSA-N 487.397 2.987 0 40 JFAB CCN(CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)NCCCOC 6193006 PZBVKNNXQXXEHQ-UHFFFAOYSA-N 462.616 2.702 0 40 JFAB O=C(COC(=O)c1oc2ccccc2c1COc1ccccc1)NCCN1C(=O)CSC1=O 8690549 SYJGTQAMIIRNLG-UHFFFAOYSA-N 468.487 2.980 0 40 JFAB Cc1csc(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)n1 8894995 AZYHKHHFCNWMQO-UHFFFAOYSA-N 482.653 2.803 0 40 JFAB COc1cc([C@@H]2c3c(n[nH]c3-c3cc(C)cc(C)c3O)C(=O)N2CCO)cc(OC)c1OC 9124054 BQRSUMYWSGCJEW-OAQYLSRUSA-N 453.495 2.962 0 40 JFAB Cc1ccc(C)c(N(CC(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)S(C)(=O)=O)c1 9426997 RGNGSXGFCRRKJP-SFHVURJKSA-N 459.568 2.617 0 40 JFAB Cc1cccc(NC(=O)CNC(=O)COC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)c1C 9589133 QHGSEEDWTVBQIL-UHFFFAOYSA-N 484.512 2.914 0 40 JFAB CCOCCCNC(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 9612528 XSTITQYYSNLZTR-JLHYYAGUSA-N 472.563 2.537 0 40 JFAB Cc1ccc(N(CCC(=O)N2CCN(c3ncccn3)CC2)S(=O)(=O)c2ccccc2)cc1 10217433 BXIYZNHUYQLSJF-UHFFFAOYSA-N 465.579 2.719 0 40 JFAB O=C(COC(=O)c1cc(Br)ccc1Cl)NN1C(=O)NC2(CCCCC2)C1=O 11481511 QGISEJDFFSRFON-UHFFFAOYSA-N 458.696 2.545 0 40 JFAB Cc1cccc(N(CC(=O)NC2CCCC2)C(=O)C[S@](=O)CC(=O)Nc2ccc(F)cc2)c1 12709240 UFMKHGUWECUWEJ-XIFFEERXSA-N 473.570 2.913 0 40 JFAB C[C@@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 12762621 MAYFUEWWNYICOM-MRXNPFEDSA-N 499.511 2.853 0 40 JFAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)O[C@H](C)C(=O)NC3CCCCC3)c12 12785562 YFVLNZXVRSZEBR-CRAIPNDOSA-N 488.610 2.971 0 40 JFAB O=C1C[C@H](C(=O)N2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)c2ccccc2N1 12801904 BMDBDYARZSKVHC-HNNXBMFYSA-N 468.362 2.952 0 40 JFAB CC[C@H](C)c1ccc(S(=O)(=O)N2CCN(CN3C(=O)N[C@H](Cc4ccccc4)C3=O)CC2)cc1 13098363 KTLSENWQPCKBAK-WMZHIEFXSA-N 484.622 2.627 0 40 JFAB Cc1ccccc1NC(=O)CNc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 13129113 FAMHWDCUYGKWNL-UHFFFAOYSA-N 458.584 2.667 0 40 JFAB COc1ccc(Oc2c(C)oc3cc(OCC(=O)N(C)[C@@H]4CCS(=O)(=O)C4)ccc3c2=O)cc1 13548283 REGIYNQEDLYUAO-MRXNPFEDSA-N 487.530 2.927 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(C)c3C)c(=O)n2[C@@H]1c1ccc(OC)cc1OC 15224745 GZVLBSPZJZMEDJ-YOKWNPFVSA-N 495.601 2.771 0 40 JFAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)Cn2nnc3ccccc3c2=O)ccc1C 15633163 NCFXKDXYPGJWFN-UHFFFAOYSA-N 479.518 2.548 0 40 JFAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccc3c(c2)OCO3)cc1C 20009024 BDGJQSLWCPWLMO-OAQYLSRUSA-N 482.558 2.938 0 40 JFAB NC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1 20111031 SKQRHPHVHXIHSC-UHFFFAOYSA-N 480.384 2.729 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3cccc(OC)c3)CC2)NC(=O)N[C@@H]1c1cccs1 20559039 BISOYDNPUSUMPR-OAQYLSRUSA-N 456.568 2.750 0 40 JFAB C[C@@H](OC(=O)c1cncn1-c1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 21509526 ZQKGOWDKUXDPOI-MRXNPFEDSA-N 486.525 2.980 0 40 JFAB CC1CCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2cccc(OC(F)(F)F)c2)CC(=O)N3)CC1 22610208 KRNTZOHKFDHQCY-AWEZNQCLSA-N 465.432 2.969 0 40 JFAB COCCn1nnnc1[C@H](c1ccc(Cl)cc1)N1CCN(Cc2ccccc2OC)CC1 22928848 GVTBKAILFKYIPA-QFIPXVFZSA-N 456.978 2.889 0 40 JFAB Cc1ccc(NC(=O)CN2CCN(CC(=O)N3C[C@@H](C)C[C@H](C)C3)CC2)cc1Br 22929660 OKDJSMMZNCBJGI-IRXDYDNUSA-N 465.436 2.818 0 40 JFAB COC(=O)C1CCN([C@@H](c2cc(OC)c(OC)c(OC)c2)c2sc3nc(C)nn3c2O)CC1 23157972 UJLJXZUPIYSLTG-KRWDZBQOSA-N 476.555 2.805 0 40 JFAB CCC(CC)[C@@H](CNC(=O)c1cnn(-c2ccc(OC)nn2)c1C(F)(F)F)N1CCOCC1 24050942 OBSDILKHOXJXQN-MRXNPFEDSA-N 470.496 2.557 0 40 JFAB O=S(=O)(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CC=C(c2c[nH]c3ncccc23)CC1 25143331 HGNIZTFFPGVNDE-UHFFFAOYSA-N 472.592 2.825 0 40 JFAB Cc1ccc(N2C[C@H](C(=O)OCc3nc(N)nc(Nc4ccc(F)cc4)n3)CC2=O)cc1F 26474481 HTUVPPKMFKZHLP-CYBMUJFWSA-N 454.437 2.880 0 40 JFAB CCOC(=O)C1=C(CN2CCN(Cc3ccccn3)CC2)N(CC)C(=O)N[C@H]1c1ccccc1 28631951 IGXDMGRVLGWGSQ-DEOSSOPVSA-N 463.582 2.803 0 40 JFAB Cc1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)S(C)(=O)=O)c1C 30871092 ZWFAWPSSSRJCIM-UHFFFAOYSA-N 488.591 2.904 0 40 JFAB CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc4c(c3)OCO4)cc2)CC1 32127959 SYKLFQJSYNOOSP-UHFFFAOYSA-N 454.552 2.991 0 40 JFAB COc1cccc(NC(=O)N2CCN(c3cc(=O)n4nc(-c5ccco5)sc4n3)CC2)c1 32996200 JRTOGEVANVKBGE-UHFFFAOYSA-N 452.496 2.774 0 40 JFAB Cc1ccc(NC(=O)CN2CCC(C(=O)NCCn3nc(-c4ccco4)ccc3=O)CC2)c(C)c1 36709257 SALHYGOGYDJROZ-UHFFFAOYSA-N 477.565 2.587 0 40 JFAB CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)[C@H]1C[C@@H](O)CN1C(=O)Cc1ccccc1F 40116032 QRNUDFVTFMKLCR-IFMALSPDSA-N 470.541 2.701 0 40 JFAB CCOC(=O)C1CCN([C@@H](c2cc3cc(CC)ccc3[nH]c2=O)c2nnnn2C[C@H]2CCCO2)CC1 57589564 ZOKDSRGHKXUCPK-OFNKIYASSA-N 494.596 2.621 0 40 JFAB CCCn1cc(C(=O)n2nc(C)cc2C)c(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)n1 67197369 UDPPIOKMYYNBKH-UHFFFAOYSA-N 491.017 2.959 0 40 JFAB O=C(O)c1ncc(I)c(Br)c1I 71255588 ADMMEEANHIBWMF-UHFFFAOYSA-N 453.799 2.752 0 40 JFAB CCOC(=O)c1ccsc1NC(=O)CN1CCN(CC(=O)Nc2cccc(C)c2C)CC1 96930946 DLCAWKUHUMBLOZ-UHFFFAOYSA-N 458.584 2.736 0 40 JFAB C[C@@H]1[C@@H](NC(=O)NC(=O)COC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)CCC[C@H]1C 105545868 GPLVTQLRLMAGPF-GJYPPUQNSA-N 468.554 2.930 0 40 JFAB COc1ccc(S(=O)(=O)N(C)CC(=O)NCCSCc2cccc(C)c2)cc1OC 223091857 YMIZTNWCBZTCDP-UHFFFAOYSA-N 452.598 2.682 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 223142918 SKQCFZDUIKMXCG-IBGZPJMESA-N 491.997 2.818 0 40 JFAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 223740308 USCWTBVKUWZLLH-FQEVSTJZSA-N 486.638 2.776 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 223753611 PXXWIGSPRMPJII-CQSZACIVSA-N 487.956 2.938 0 40 JFAB Cc1ccc(N([C@@H](C)C(=O)NCc2cccc(CN3CCOCC3)c2)S(C)(=O)=O)cc1C 224721669 BFKLPZMSHOYCSJ-FQEVSTJZSA-N 459.612 2.607 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 225422917 UXOQCJXVAJKOOP-AWEZNQCLSA-N 489.491 2.774 0 40 JFAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)N(C)Cc3ccccc3F)C2)c1 260731090 CFGVVFBFDMCWDI-KRWDZBQOSA-N 450.532 2.902 0 40 JFAB CC[C@@H](C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1cccc(C)c1)S(C)(=O)=O 260914959 BZAAWWGKVHFTIP-UZLBHIALSA-N 452.598 2.821 0 40 JFAB Cc1ccc(N(CCCC(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)cc1 260934950 NSODJNNKUYBXJY-QGZVFWFLSA-N 452.598 2.822 0 40 JFAB C[C@@]1(c2ccc(NC(=O)c3cccc(NC(=O)[C@@H]4Cc5ccccc5O4)c3)cc2)NC(=O)NC1=O 517369300 PDEMEARXADKAOA-LVXARBLLSA-N 470.485 2.936 0 40 JFAB CN(C)S(=O)(=O)N1CCO[C@@H](c2cccc(-c3cnc4ccc(C(F)(F)F)cn34)n2)C1 585262832 KSJIBMQDCNUOSG-QGZVFWFLSA-N 455.462 2.595 0 40 JFAB CNS(=O)(=O)c1cccc([C@@H](C)NC(=O)[C@H]2Cc3ccccc3CN2C(=O)c2ccco2)c1 589560992 DAVONBZKNWOPLL-IIBYNOLFSA-N 467.547 2.632 0 40 JFAB O=C(Cn1cnc2ccccc21)N1CCO[C@@]2(CCCCc3ccccc3OCCNC2=O)C1 643555492 VHAFMAOSKUMYML-SANMLTNESA-N 462.550 2.556 0 40 JFAB COCCN1CCN(C(=O)c2cccc3c2CN(CCC(C)C)CC(=O)NCCCCCO3)CC1 643575705 MLELMBIBNQHWAJ-UHFFFAOYSA-N 488.673 2.618 0 40 JFAB COc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc(OC)c1OC 2362895 JYZBFQJEGBCKPX-UHFFFAOYSA-N 458.496 2.864 0 40 JFAB O=C(Cn1[nH]c(=O)c2ccccc2c1=O)OCC(=O)N(CCc1ccccc1)Cc1ccccc1 3298102 GIGDPGLVYRBSED-UHFFFAOYSA-N 471.513 2.505 0 40 JFAB O=C1C[C@@H](N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)C(=O)N1c1ccc(F)cc1F 3503635 XDMGXMKOFFCBIU-JOCHJYFZSA-N 485.512 2.756 0 40 JFAB COc1ccccc1CNC(=O)C(=O)NC[C@@H](c1cccs1)S(=O)(=O)c1ccc(F)cc1 8601395 QRTJBFLRKVPFDG-FQEVSTJZSA-N 476.551 2.843 0 40 JFAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CC[C@@]3(O)CCCC[C@@H]3C2)cc1 8606824 OKWKOOCCWHZTRK-XRODADMRSA-N 472.607 2.738 0 40 JFAB Cc1ccc(NC(=O)COC(=O)/C=C/c2cccc(Cl)c2)cc1S(=O)(=O)N1CCOCC1 8692659 GMXZVCNSGCOOFI-SOFGYWHQSA-N 478.954 2.864 0 40 JFAB CCn1c(SCC(=O)N2CCc3ccccc32)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9058182 DAKVNJMQJFGPKL-UHFFFAOYSA-N 486.619 2.759 0 40 JFAB CCCCn1c(N)c(N(CCC(C)C)C(=O)CSc2nc3ccccc3n2C)c(=O)[nH]c1=O 9128922 UTYXJDAIIRIFIE-UHFFFAOYSA-N 472.615 2.977 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N(C)Cc1cnn(Cc2ccccc2)c1 9337310 JIOUCRVUANHNOX-UHFFFAOYSA-N 468.579 2.533 0 40 JFAB CC(=O)N1CCC2(CC1)CC(=O)c1ccc(OCC(=O)N3CCN(c4ccccc4)CC3)cc1O2 9423351 UWFLFPGRLJAFBV-UHFFFAOYSA-N 477.561 2.761 0 40 JFAB CC(C)[C@H](NC(=O)CNS(=O)(=O)c1ccc2c(c1)OCCCO2)c1nc2ccccc2[nH]1 9467458 LIGCFXNLKOTWJZ-NRFANRHFSA-N 458.540 2.516 0 40 JFAB COC(=O)C1=C(N)Oc2cc(C)n(C)c(=O)c2[C@@]12C(=O)N(Cc1cccc(C)c1)c1ccccc12 9742817 FXUPNAKQXBWYSN-HHHXNRCGSA-N 471.513 2.571 0 40 JFAB C[C@@H](Sc1nnc(-c2sc3ccccc3c2Cl)o1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O 9959973 CVJJDGLFVIIRFI-MRVPVSSYSA-N 477.955 2.948 0 40 JFAB COc1ccc2cc(C(=O)O[C@H](C)C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)c(C)nc2c1 12454382 NHYOVBDXWXFUKU-GOSISDBHSA-N 497.573 2.630 0 40 JFAB COCCNC(=O)[C@H](c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C(C)C)cc1 12467439 UFGWSPVDQMRJLT-FQEVSTJZSA-N 499.593 3.000 0 40 JFAB C[C@@H](NC(=O)c1ccco1)C(=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 12605495 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CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 223209680 FBCNLRMLYJIQSK-HXUWFJFHSA-N 463.575 2.762 0 40 JFAB CC(C)(C)c1ccc(OCCNC(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1 223990677 HJNQFMFBKACCQR-UHFFFAOYSA-N 462.568 2.717 0 40 JFAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O 224992809 ZKHDXYBHNNGKNC-RTBURBONSA-N 487.622 2.987 0 40 JFAB COc1ccc(S(=O)(=O)Nc2ccc(N3CCOCC3)cc2)cc1I 224994769 XWIZNROHCWGVAI-UHFFFAOYSA-N 474.320 2.937 0 40 JFAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225236369 SKWQWQHGNJWHBM-IDPBPBMLSA-N 457.546 2.799 0 40 JFAB Cc1ccc(-c2noc(CNC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)n2)cc1 225541588 XNPXMZSMNZDDFG-QGZVFWFLSA-N 458.515 2.901 0 40 JFAB COC(=O)CSc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)s1 225614502 PSOZCZAXYSSQJY-UHFFFAOYSA-N 491.016 2.884 0 40 JFAB O=C(Nc1nnc(S(=O)(=O)NCc2nc(-c3ccccc3)no2)s1)c1ccccc1Cl 225716019 XKKCMUMQJBMIFG-UHFFFAOYSA-N 476.927 2.972 0 40 JFAB COc1ccccc1C(=O)N1CC[C@H](Oc2ccc(F)cc2)[C@@H](CC(=O)N2CCOCC2)C1 257219487 DGYCKOPWEJJVQL-AVRDEDQJSA-N 456.514 2.993 0 40 JFAB Cc1ccc(C)c(N([C@H](C)C(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)c1 260949448 XEVLSRDVKOYCBE-DLBZAZTESA-N 452.598 2.739 0 40 JFAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCCc2ccc(OC)c(OC)c2)cc1Cl 408605819 NOBWEXNXMRCTNU-AWEZNQCLSA-N 470.975 2.782 0 40 JFAB O=C(COC(=O)CN1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)Nc1ccc(Br)c(Cl)c1 408661982 PBNIESPULORVHJ-CVSRONHPSA-N 469.719 2.615 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(C(=O)O)cc3)c(=O)n2[C@H]1c1cccc(OC)c1 408878214 YGKQCJRRJOOTOC-FNGUVFISSA-N 493.541 2.526 0 40 JFAB CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cccs4)c(=O)n32)cc1OCC 408933093 HKCNZIDHZMHHNK-CBXNMNPBSA-N 470.572 2.877 0 40 JFAB CCOC(=O)COc1ccc(Br)cc1/C=C1/SC(=O)N([C@H](C)C(=O)OC)C1=O 409076045 WXQHKDWHYUZOLC-WWNSAXIVSA-N 472.313 2.989 0 40 JFAB COc1ccc(CN2C(=O)N[C@@H](CC(=O)N3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@H]56)[C@@H]43)C2=O)cc1 524731353 UGLFKQGMTPSJCI-JNWKKXJASA-N 492.620 2.927 0 40 JFAB biogenic COc1ccccc1C(=O)N1CCCCNC(=O)c2cc(Cl)ccc2OC[C@H](C)NC(=O)C1 643559604 ZSCGMNLGOWTQBR-INIZCTEOSA-N 473.957 2.898 0 40 JFAB C[C@H](Nc1nc(N)nc(N)c1Cl)c1nc2c(Cl)cc(F)cc2c(=O)n1-c1cc[nH]n1 1772622693 SAWISWWSHNTVLW-LURJTMIESA-N 450.265 2.682 0 40 JFAB Cc1c(C)c2ccc(OCC(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)cc2oc1=O 2138467 DLWHAYISQKAJTF-HXUWFJFHSA-N 450.447 2.788 0 40 JFAB biogenic COc1ccc(NC(=O)CN(C)CC(=O)Nc2cccc(I)c2)cc1 2650554 SUWUUADDJVBOGL-UHFFFAOYSA-N 453.280 2.809 0 40 JFAB O=C(COC(=O)[C@H]1COc2ccccc2O1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 3405133 WSRXOZBOESCNMM-LJQANCHMSA-N 466.412 2.864 0 40 JFAB COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1 8762597 LGMGLBCCVFFSHU-FDDCHVKYSA-N 483.590 2.778 0 40 JFAB biogenic COc1ccccc1CNC(=O)c1cc(C2CC2)nc2c1c(C)nn2[C@H]1CCS(=O)(=O)C1 8985916 NZKHDDCQPDCUCE-KRWDZBQOSA-N 454.552 2.915 0 40 JFAB CCCN(C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccco1)[C@H]1CCS(=O)(=O)C1 9120361 WTMNRQRFEGOADT-INIZCTEOSA-N 475.592 2.556 0 40 JFAB COc1ccc(N2CCn3c2nc2c3c(=O)n(Cc3ccccc3Cl)c(=O)n2C)c(OC)c1 9243715 LDNZSZDTUHQFRY-UHFFFAOYSA-N 467.913 2.767 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1 9427706 STUVPORWFXDSDG-UHFFFAOYSA-N 458.496 2.791 0 40 JFAB C[C@@H](Sc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2o1)C(=O)Nc1ccc2c(c1)OCO2 9580963 IBOCPNVSLIOMQO-CYBMUJFWSA-N 491.547 2.697 0 40 JFAB CC(=O)N1CCCc2cc(S(=O)(=O)N3CCC(C(=O)Nc4ccc5c(c4)OCO5)CC3)ccc21 9620650 RGEDSFVMOKEKQA-UHFFFAOYSA-N 485.562 2.754 0 40 JFAB C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3cccc(C(=O)NC4CC4)c3)cc2)C[C@@H](C)O1 9713217 OLMFDJFWSMZJKS-HZPDHXFCSA-N 457.552 2.629 0 40 JFAB O=C(NCC[C@@H]1CCCCN1S(=O)(=O)c1ccccc1)C(=O)NCc1ccccc1Cl 9743516 NPFMFGWVQAMJEB-SFHVURJKSA-N 463.987 2.706 0 40 JFAB COc1cc(CNC(=O)CNC2=NS(=O)(=O)c3ccccc32)ccc1OCc1ccccc1 9789323 KIDLSAUMROEPIP-UHFFFAOYSA-N 465.531 2.629 0 40 JFAB COc1cc(C2=NO[C@@H](C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2)cc(OC)c1OC 9856711 LRAQLUUDBCGJDO-HXUWFJFHSA-N 466.494 2.642 0 40 JFAB COC(=O)C1=C(C(=O)c2ccc(OC)cc2)[C@@H](c2ccc(Br)cc2)n2nnnc2N1 10231885 SBIUVXOKGOUZEZ-QGZVFWFLSA-N 470.283 2.769 0 40 JFAB CCS(=O)(=O)N(CC(=O)NCCSCc1ccccc1F)c1ccc2c(c1)OCO2 10282533 XJHRMTNMMOESLP-UHFFFAOYSA-N 454.545 2.760 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccc(S(C)(=O)=O)cc1 10386652 DLFDAIYUVAMUAY-UHFFFAOYSA-N 452.554 2.526 0 40 JFAB O=C(NCc1cnn(-c2ccccc2)c1)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 10498878 IDDHMYWATQHUJT-UHFFFAOYSA-N 470.459 2.862 0 40 JFAB CCOC(=O)c1cnc(SCC(=O)NC2(c3ccc4c(c3)OCCO4)CCCC2)nc1N 10535491 GZCDGEUIVWPUMZ-UHFFFAOYSA-N 458.540 2.685 0 40 JFAB O=C(c1cn(-c2ccccc2)nc1-c1cccs1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 12676632 AUXCGXMTUXWCGX-SFHVURJKSA-N 456.593 2.546 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)s1 12801750 CPHMXHQETQVJLL-UHFFFAOYSA-N 470.516 2.650 0 40 JFAB CCCCn1c(N)c(N(CC)C(=O)CN2CCC[C@H]2c2nc3ccccc3s2)c(=O)[nH]c1=O 12820069 HHXDOLIRQAXMDR-INIZCTEOSA-N 470.599 2.719 0 40 JFAB CC(C)[C@H](N)C(=O)N1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(F)cc2)CC1 12884678 YEFLMEVHJRVSBK-GOTSBHOMSA-N 468.573 2.714 0 40 JFAB biogenic O=C(COc1ccc(Br)cc1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 12975377 HDQVATGTZXGIRT-UHFFFAOYSA-N 453.358 2.502 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC[C@H](c1cccs1)N1CCCC1 13069499 VCXGWJMSRYMJJQ-HXUWFJFHSA-N 463.625 2.644 0 40 JFAB CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)C1=O 13117531 JTPRZVSZKLSYKW-AREMUKBSSA-N 467.485 2.888 0 40 JFAB CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C[C@@H]1CCCO1 13495511 JFRDHOVHFIKLKJ-SFTDATJTSA-N 482.585 2.827 0 40 JFAB CCCC(=O)Nc1ccc(C(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCCO4)C2=O)cc1 14094599 LETGDYWGJUJITK-XMMPIXPASA-N 451.479 2.846 0 40 JFAB O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCN(C[C@H](O)COc2cccc3ccccc23)CC1 17741490 SQRNLQJKECAZOP-NRFANRHFSA-N 498.601 2.747 0 40 JFAB Cc1csc(-n2c(C)cc(C(=O)COC(=O)CCN3C(=O)NC4(CCCC4)C3=O)c2C)n1 23292360 UFLDEUNHEPHWOR-UHFFFAOYSA-N 458.540 2.840 0 40 JFAB COC(=O)[C@@H](c1ccc(F)cc1)N1CCN(C(=O)[C@@H](NC(=O)c2ccc(C)cc2)C(C)C)CC1 24527997 BJTRVOOBQXPYGT-XZOQPEGZSA-N 469.557 2.947 0 40 JFAB CCS(=O)(=O)N1C[C@@H](C(=O)Nc2ccccc2C(=O)N2CCCCC2)Oc2ccccc21 26112834 DZQHZJXKTZVVJW-NRFANRHFSA-N 457.552 2.869 0 40 JFAB COC(=O)c1csc(S(=O)(=O)N2CCN(CCC(=O)Nc3ccc(Cl)cc3F)CC2)c1 28890731 JQKLDIRSBYFWBH-UHFFFAOYSA-N 489.978 2.662 0 40 JFAB COC(=O)c1ccc(CSCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 33047529 JMAAPRXTQKHTKO-UHFFFAOYSA-N 462.593 2.548 0 40 JFAB COc1ccc(-n2c(-c3ccccc3)cn3c4c(=O)n([C@H](C)C(C)=O)c(=O)n(C)c4nc23)cc1 39702664 GKOOBLQGTZPZQY-OAHLLOKOSA-N 457.490 2.964 0 40 JFAB C[C@@H](OC(=O)CCNC(=O)CCC(=O)c1cccs1)C(=O)Nc1ccc(N2CCOCC2)cc1 49634711 XXPFFYMBAJBOHI-QGZVFWFLSA-N 487.578 2.624 0 40 JFAB O=C(CN1C(=O)N[C@@](c2ccccc2)(C(F)(F)F)C1=O)NC(=O)NC12CC3CC(CC(C3)C1)C2 62620778 XRJXBTHGHYMCKH-IQTJVCNSSA-N 478.471 2.791 0 40 JFAB COc1cccc(CNC(=O)Cn2ncn3nc(-c4ccc(Br)cc4)cc3c2=O)c1 67197328 DLLWKTDAOXWRME-UHFFFAOYSA-N 468.311 2.646 0 40 JFAB CCc1ccc(-c2cc3c(=O)n(CC(=O)N4CCN(c5ccccc5F)CC4)ncn3n2)cc1 67208890 ZLSWPHNXGXLTCD-UHFFFAOYSA-N 460.513 2.608 0 40 JFAB Cc1cccc(NC(=O)CN2CCN(CC(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCO4)CC2)c1C 95357415 HQLMNVIDKWVYGK-XMMPIXPASA-N 492.620 2.994 0 40 JFAB CCS(=O)(=O)N1CCC(C(=O)Nc2ccc3c(c2)N(C(=O)c2ccc(OC)cc2)CC3)CC1 222611323 YWCNDUZLLZAPAC-UHFFFAOYSA-N 471.579 2.898 0 40 JFAB CCOC(=O)Cc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(F)ccc3OC)C2)cc1 222624846 WKCMBTINJBXKRE-QGZVFWFLSA-N 478.542 2.979 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O 223077986 CAVIQWUXCDFJDA-IBGZPJMESA-N 496.029 2.976 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 223676131 QLWSPDRPFCRLGT-KRWDZBQOSA-N 466.003 2.822 0 40 JFAB C[C@H](Oc1ccc(F)cc1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224385937 UUDIEPXCSABMOP-KRWDZBQOSA-N 450.532 2.963 0 40 JFAB CC(C)CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 224507716 LDZMGNJDCJAHHH-FCEUIQTBSA-N 453.583 2.560 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 224859620 LMTWKZHMUMRJOL-INIZCTEOSA-N 467.538 2.674 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)NC[C@@H]1COc2ccccc2O1 225255792 PNBDFRIYCBXMSF-QGZVFWFLSA-N 460.552 2.686 0 40 JFAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 225510183 HWFIWSADTUGSEW-XMMPIXPASA-N 497.592 2.978 0 40 JFAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 225541005 WPAZLRDFNXSWFK-GHTZIAJQSA-N 485.606 2.862 0 40 JFAB COc1ccc(C)c(NC(=O)CN2CC[C@@]3(NC(C)=O)CN(C(C)=O)[C@H](c4ccccc4)[C@H]3C2)c1 257203715 ARIKFTXGGUGPBQ-XSBVVTFOSA-N 478.593 2.742 0 40 JFAB CC(=O)Nc1ccc(NC(=O)COC(=O)CCCCCN2C(=O)c3ccccc3C2=O)cc1 408659737 MUUZZNAAIDJHLH-UHFFFAOYSA-N 451.479 2.983 0 40 JFAB CSCC[C@H](NC(=O)C[C@H]1NC(=O)c2ccccc2NC1=O)c1nc2ccccc2n1C 1547208939 MPLQHUSIYHXKSB-ZWKOTPCHSA-N 451.552 2.625 0 40 JFAB biogenic CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)cc3)c(=O)n2[C@H]1c1ccc(OCC)cc1 665538 DQWWXWYMFVJNPK-PZHBDVNGSA-N 464.543 2.903 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC 2987313 LQCGQVLKHZECAF-VLOXRPPESA-N 464.543 2.816 0 40 JFAB O=C(COc1ccccc1)N1C[C@@H]2C[C@H](C1)c1ccc(NS(=O)(=O)c3cccc(F)c3)c(=O)n1C2 3841470 FCMLMIHNQAXAAG-ZWKOTPCHSA-N 497.548 2.813 0 40 JFAB biogenic,in-vitro CC(C)(C)NC(=O)[C@@H](c1ccco1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(F)cc1 6074659 QMIILCGEGNJFHX-MRXNPFEDSA-N 459.503 2.859 0 40 JFAB Cc1ccccc1-n1nc2c(c1NC(=O)c1ccc(S(=O)(=O)N3CCCC3)cc1)C[S@@](=O)C2 6184151 BDSDJGRFKARDHV-YTTGMZPUSA-N 484.603 2.980 0 40 JFAB CC(=O)NC1=NN(C(C)=O)[C@@]2(S1)C(=O)N(CCOc1ccccc1C)c1ccc(C)cc12 8843726 FURTUTGTLTZQHD-QHCPKHFHSA-N 452.536 2.884 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C1CCN(Cc2ccc(F)cc2)CC1 9062725 CBYOZPZTQSCXHB-UHFFFAOYSA-N 491.585 2.706 0 40 JFAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3cccc(Cl)c3)CC2)N[C@@H]1c1ccccc1OC 9422815 RXKKMOWJCICBBT-LEWJYISDSA-N 470.957 2.877 0 40 JFAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)NCc1cccc(Cl)c1 9588209 NJBZJHDJBJHTID-UHFFFAOYSA-N 450.944 2.988 0 40 JFAB O=C(COC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)Nc1ccccc1OC(F)F 9630700 VXJWYWPZXAQYBA-CYBMUJFWSA-N 462.405 2.594 0 40 JFAB Cc1cc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)n(-c2nc(C)c(C)c(O)n2)n1 9660389 UUEZCFQAISBHQK-UHFFFAOYSA-N 470.555 2.720 0 40 JFAB C[C@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nnc(C3CC3)n2-c2ccccc2)C1=O 9716817 QWJJSVDHVDORGH-HSZRJFAPSA-N 462.535 2.735 0 40 JFAB COc1ccc(CCNC(=O)c2nnn(Cc3ccc(Br)cc3)c2N)cc1OC 9748924 KAZRUIAUJBSJNP-UHFFFAOYSA-N 460.332 2.661 0 40 JFAB CC1(C)CC(NC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)CC(C)(C)N1 11424076 KOFGTXINTJLBAY-UHFFFAOYSA-N 453.513 2.785 0 40 JFAB COc1ccc(-c2cc3c(=O)n(CC(=O)NCCc4ccc(OC)c(OC)c4)ccn3n2)cc1 12414467 UQIRDGOGAOVHBO-UHFFFAOYSA-N 462.506 2.548 0 40 JFAB CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)OCc1nc(-c3cccs3)no1)n2C 12507078 KZFFOSLQBGHJMJ-UHFFFAOYSA-N 475.552 2.611 0 40 JFAB CCN(C(=O)COC(=O)c1cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c1)C1CCCCC1 12556062 NXVFKLMBMSZKST-UHFFFAOYSA-N 463.483 2.801 0 40 JFAB Cc1cc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)ccc1N1CCCC1 12589403 TUESXSKPOFIFAW-UHFFFAOYSA-N 478.565 2.818 0 40 JFAB COc1ccc2c(c1OC)C(=O)O[C@@H]2N1C(=O)CC[C@H]1C(=O)NCCc1c[nH]c2ccccc12 12662159 INSZIQDEHIQSRR-UUOWRZLLSA-N 463.490 2.704 0 40 JFAB biogenic COc1ccccc1C(=O)N[C@@H](CCSC)C(=O)NC[C@H](c1cccs1)N1CCOCC1 12975163 AKXIGCFZDRRXKC-RBUKOAKNSA-N 477.652 2.798 0 40 JFAB CC(C)Oc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1 12976213 UQWLXQAIFPHNBV-UHFFFAOYSA-N 460.552 2.782 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc(N4CCCCC4=O)cc3)CC2)c1 13006268 YZEWWPAKJSGBQU-UHFFFAOYSA-N 455.580 2.967 0 40 JFAB Cc1ccc(Cn2ccs/c2=N\C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)cc1 13038147 DGUYQVSJUOYGTO-VHXPQNKSSA-N 471.604 2.977 0 40 JFAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)c1cccc(S(=O)(=O)N(C)C)c1 13146237 KGUCMNBSDZZJBW-UHFFFAOYSA-N 456.524 2.535 0 40 JFAB O=C(COc1ncnc2ccc(Br)cc12)NC(=O)Nc1ccc2c(c1)OCCO2 13150501 QTASPCSQDSYXDY-UHFFFAOYSA-N 459.256 2.891 0 40 JFAB O=C(/C=C/c1ccc(OC(F)F)cc1)NCc1ccc(S(=O)(=O)N2CCOCC2)s1 14366070 YTDIADJNYNUSFH-XVNBXDOJSA-N 458.508 2.700 0 40 JFAB CCCCn1c(N)c(N(CCC(C)C)C(=O)[C@@H]2CC(=O)N(Cc3ccc(C)cc3)C2)c(=O)[nH]c1=O 14623289 ZQWAVSURAOSVRJ-HXUWFJFHSA-N 483.613 2.655 0 40 JFAB Cn1ncc2c(N3CCN(C(=O)c4cc(-c5ccccc5)c(N5CCOCC5)s4)CC3)ncnc21 14731304 DWQULRVKPXOFMG-UHFFFAOYSA-N 489.605 2.891 0 40 JFAB O=C(CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)NC(=O)Nc1ccc2c(c1)OCO2 14926935 IFYUTUFSYJUMLG-UHFFFAOYSA-N 485.850 2.953 0 40 JFAB Cc1nn(CC(=O)NCCNC(=O)c2nc(-c3ccc(Cl)cc3)no2)c(C)c1Br 15082199 TZAYVDOFYUASSE-UHFFFAOYSA-N 481.738 2.512 0 40 JFAB COc1cc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(CN(CCc5ccccc5)C(=O)[C@H]24)O3)cc(OC)c1OC 15905585 UCKGLQDSYJPQMF-TXDLGXNGSA-N 464.518 2.676 0 40 JFAB COc1ccccc1N1CCN(C(=O)CSc2n[nH]c(=O)c3cc(-c4ccc(F)cc4)nn23)CC1 16843745 KONVEMHNMGEWOZ-UHFFFAOYSA-N 494.552 2.673 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCCN(Cn2nc(-c3cccs3)oc2=S)CC1 17519726 MKQCRYRFQZAQAM-UHFFFAOYSA-N 455.587 2.893 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccccc1Br 18114079 JJLZBVWLWNSSTO-UHFFFAOYSA-N 455.330 2.731 0 40 JFAB C[C@H](OC(=O)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1)C(=O)Nc1ccccc1Cl 18445034 JDOUDFUTWXUPQC-HOCLYGCPSA-N 466.943 2.981 0 40 JFAB NC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)cc1 20459301 VZEXIWDEVNACKY-UHFFFAOYSA-N 480.384 2.729 0 40 JFAB O=C(CN1CCN(CC(=O)Nc2ccccc2C(=O)NCc2ccco2)CC1)Nc1cccc(F)c1 22781238 FTGXKPQZBWZPAV-UHFFFAOYSA-N 493.539 2.544 0 40 JFAB COc1ccc(-n2c(C)nnc2SCC(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)cc1 23935794 UELXHJBDJDFDSO-UHFFFAOYSA-N 479.606 2.956 0 40 JFAB CC(=O)c1ccc(S(=O)(=O)N2CCN([C@H](C)C(=O)NC34CC5CC(CC(C5)C3)C4)CC2)cc1 31412627 LGEQCEPOYGOYMB-PYZOSGAUSA-N 473.639 2.669 0 40 JFAB Cc1cc(C(=O)O[C@@H](C)C(=O)N2CCCCCC2)c(C)n1Cc1ccc(S(N)(=O)=O)cc1 32776925 DRIURNDXSGSCCK-SFHVURJKSA-N 461.584 2.749 0 40 JFAB O=C(Cn1c(CN2CCOCC2)nc2sc3c(c2c1=O)CCC3)Nc1cc(F)cc(F)c1 32858382 KTHDYEMGPKINMO-UHFFFAOYSA-N 460.506 2.696 0 40 JFAB O=C(CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)Nc1ccc2c(c1)OC(F)(F)O2 34851993 JZEOJCWUSOIVLI-MDWZMJQESA-N 465.478 2.565 0 40 JFAB O=C(CN1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1)N[C@H](c1ccccc1)c1cccs1 35362730 DNKYFZHELLZUFT-WIOPSUGQSA-N 477.586 2.938 0 40 JFAB Cc1ccc(S(=O)(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@H](C(=O)Nc3ccccn3)C2)cc1 40146972 FYWCMTIDZAVFJV-PZJWPPBQSA-N 472.611 2.960 0 40 JFAB COC(=O)c1ccccc1NC(=O)Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2ccccc21 51357802 CUPQICFSYRREAA-UHFFFAOYSA-N 461.449 2.776 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN[C@H](c1ccccc1)c1ccco1 57296888 YXUAPHWEGJYNAT-XMMPIXPASA-N 469.563 2.927 0 40 JFAB COc1ccc(Cn2nnnc2CN(Cc2cc3cc(OC)ccc3[nH]c2=O)C[C@@H]2CCCO2)cc1 57607897 SIFISJYVBZQKJW-QHCPKHFHSA-N 490.564 2.761 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(F)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 59306139 PCJKULMAJHZEKP-AFHVAHMMSA-N 482.533 2.955 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(O)c3)c(=O)n2[C@H]1c1ccc(OC)cc1OC 59418394 UHFZKKVMWALTGD-AFHVAHMMSA-N 480.542 2.521 0 40 JFAB Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2nn(C)cc2C(=O)N2CCCCC2)CC1 67337910 XIPPFZTWJSHCOP-UHFFFAOYSA-N 466.007 2.519 0 40 JFAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccccc3)CC1)n2Cc1c(F)cccc1Cl 96306425 BOMACUBHERXKED-UHFFFAOYSA-N 482.947 2.586 0 40 JFAB COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@@H]4ON=C(c5ccc(OC)cc5OC)[C@H]43)[C@H]2C1=O 100219164 RUYHNWNBMOPCMK-BBBKHLGVSA-N 476.485 2.665 0 40 JFAB CC(C)[C@H](NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(F)cc2)CC1)C(=O)NCc1ccco1 101465210 MRGCNXLYAARXML-SVMVAKDDSA-N 493.601 2.961 0 40 JFAB CCOC(=O)c1sc(NC(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)c(C(=O)OC)c1C 102440996 XCVDUIGOACDLME-STQMWFEESA-N 450.513 2.524 0 40 JFAB CN(C)S(=O)(=O)N1CCC[C@H](C(=O)NCCSCc2ccc(Cl)cc2Cl)C1 216264942 WWQCBNTYRPXCEC-ZDUSSCGKSA-N 454.445 2.861 0 40 JFAB CCOc1ccc(CNC(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)cc1OCC 216431372 OPPHNAGFRCQFSK-UHFFFAOYSA-N 453.536 2.552 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 222415388 HLKSSIWLEKNSRO-QGZVFWFLSA-N 466.003 2.886 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O 222915058 ZKQMPFJOKHEEHC-MRXNPFEDSA-N 494.013 2.862 0 40 JFAB O=C(NC[C@@H]1COc2ccccc2O1)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 225264697 VKKBTOAOJBAQGF-LJQANCHMSA-N 464.971 2.838 0 40 JFAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1C)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 225508413 HWGCGWHLJPOFHH-NQIIRXRSSA-N 485.606 2.862 0 40 JFAB COc1cccc(C(=O)N2CC[C@H](Cc3nc(Nc4cc(C)n[nH]4)cc(N4CCN(C)CC4)n3)C2)c1 257264948 LWQFZEQJPQBMDI-LJQANCHMSA-N 490.612 2.717 0 40 JFAB COCCCNC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1cc(C)cc(C)c1)S(C)(=O)=O 408615966 DKCQMKZAELJLHD-GOSISDBHSA-N 461.584 2.863 0 40 JFAB CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccncc4)c(=O)n32)cc1 409031270 AFQZFKUVIBFCEV-VOSMRYOYSA-N 463.559 2.981 0 40 JFAB CC(=O)Oc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1 409205058 NWEHWZJHCXOVLW-RCCKNPSSSA-N 465.531 2.997 0 40 JFAB CCCC(=O)N[C@@H](NC(=S)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl 2129663 XHCAKSWEVHXUQE-OZVIIMIRSA-N 465.834 2.755 0 40 JFAB biogenic NS(=O)(=O)c1ccc(CCNC(=O)CCCCCn2c(=S)[nH]c3ccccc3c2=O)cc1 2970340 MTEUYIZMOWVNQI-UHFFFAOYSA-N 474.608 2.626 0 40 JFAB COCCn1c(SCC(=O)NCc2ccccc2Cl)nc2cc(C(=O)OC)ccc2c1=O 3052216 FZCMXLZWDLMKBK-UHFFFAOYSA-N 475.954 2.891 0 40 JFAB COC(=O)c1c(NC(=O)COC(=O)c2nc3nc(C)cc(C)n3n2)sc2c1CCCCC2 3542225 IESOXKWUQHATQE-UHFFFAOYSA-N 457.512 2.654 0 40 JFAB Cc1c(Cl)cccc1-n1c(C)cn2c3c(=O)n(CCN4CCCCC4)c(=O)n(C)c3nc12 8706563 QQSFHPUEUJQQAL-UHFFFAOYSA-N 454.962 2.895 0 40 JFAB Cc1ccc(NC(=O)CN2CCN(C(=O)CN3CCC[C@@H]3c3ccc4c(c3)OCCO4)CC2)cc1 8718881 CDLSCAIJHWTAOZ-HSZRJFAPSA-N 478.593 2.686 0 40 JFAB CCn1c(CN2C[C@@H](C(=O)NC)Oc3ccccc32)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 8778555 XBKMFMRNURNQKW-QHCPKHFHSA-N 497.621 2.744 0 40 JFAB COC(=O)C1CCN(C(=O)[C@@H]2CCCc3sc(NC(=O)c4ccc5c(c4)OCO5)nc32)CC1 9103474 MSPYOUXKDNTEIW-OAHLLOKOSA-N 471.535 2.956 0 40 JFAB CCOc1ncccc1C(=O)Nc1cc(S(=O)(=O)N(CC)CC)ccc1N1CCOCC1 9186035 QKGIICDSOVBQSM-UHFFFAOYSA-N 462.572 2.600 0 40 JFAB COC(=O)C1=C(N)Oc2cc(C)n(C)c(=O)c2[C@]12C(=O)N(Cc1ccccc1Cl)c1ccccc12 9189956 JELWHMYYINEEKL-SANMLTNESA-N 491.931 2.916 0 40 JFAB COc1ccc(-c2cc3c(=O)n(CC(=O)Nc4ccc5c(c4)OCCO5)ccn3n2)cc1OC 9327525 LFVHGXZIBOHWRY-UHFFFAOYSA-N 462.462 2.590 0 40 JFAB CCN1CCN(c2ccc(NC(=O)c3cccc(S(=O)(=O)NC[C@@H]4CCCO4)c3)cc2)CC1 9367859 ATXXBJPJIZRCNR-QFIPXVFZSA-N 472.611 2.538 0 40 JFAB Cc1c(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)oc2ccccc12 9458066 APIVYSYRMOAPQP-UHFFFAOYSA-N 458.492 2.558 0 40 JFAB CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)Nc2ccc(NC(C)=O)cc2)c2ccccc21 9519593 ZFZNBCPFNWLZFY-UHFFFAOYSA-N 484.578 2.881 0 40 JFAB CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)Sc2nnc(C(F)(F)F)n2C)cc1 9544692 PYSXYVOQCJHCKQ-SNVBAGLBSA-N 451.496 2.640 0 40 JFAB Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1 9613226 BWZWZIREYPACAM-UHFFFAOYSA-N 462.549 2.869 0 40 JFAB COc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3CC(=O)Nc3ccc(C)cc3Cl)C2=O)cc1OC 9675740 PGRGHIWCSXPRGA-MOPGFXCFSA-N 457.874 2.598 0 40 JFAB CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1nc(N)nc(Nc2ccccc2C)n1 9962927 GIYFTQWJKDTBNY-FQEVSTJZSA-N 459.510 2.778 0 40 JFAB CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(NC(=O)c4ccco4)cc3)cc2)CC1 11212255 LWYVZPRVRQCRFI-UHFFFAOYSA-N 496.545 2.637 0 40 JFAB COc1cc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)[C@@H]2C(=O)c2cccs2)cc(OC)c1OC 11859155 FXBXTDPHFFHMSE-SUNYJGFJSA-N 460.430 2.878 0 40 JFAB CCCCOc1ccc(C(=O)N2CCNC(=O)[C@H]2CC(=O)OCCOc2ccccc2)cc1 12137469 DEJNSGKNUMDKHW-JOCHJYFZSA-N 454.523 2.818 0 40 JFAB COCCn1c(SCc2nc3cc(OC)c(OC)cc3c(=O)[nH]2)nnc1-c1ccncc1 12485967 FXOZXMQQTIUDSB-UHFFFAOYSA-N 454.512 2.533 0 40 JFAB C[C@H](Sc1nc(C(C)(C)C)nc2c1c(=O)n(C)c(=O)n2C)C(=O)NC[C@H](C)c1ccccc1 12785610 KKNQITQWOKZKHI-GJZGRUSLSA-N 469.611 2.725 0 40 JFAB O=C(CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)Nc1ccc(F)c(F)c1 12988474 YLCMYIHDRNNBCM-UHFFFAOYSA-N 451.451 2.686 0 40 JFAB CCOc1ccc(NC(=O)CN(C)C(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1OCC 13009337 CVUAYGRFSHMQFU-KRWDZBQOSA-N 497.548 2.705 0 40 JFAB CCCCn1c(N)c(N(CCC(C)C)C(=O)c2[nH]c(C)c(C(=O)OCC)c2C)c(=O)[nH]c1=O 13010088 VOLNFGIPUKWSHN-UHFFFAOYSA-N 461.563 2.733 0 40 JFAB CCOc1cc(C(=O)N(C[C@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)cc(OCC)c1OCC 13095702 YFJRPFMFUVWYRI-QZTJIDSGSA-N 455.573 2.691 0 40 JFAB CCC(C)(C)n1nnnc1[C@H](c1ccc(OC)c(OC)c1)N1CCN(C(=O)c2ccco2)CC1 13504167 IFWWXCUOEFMKHI-NRFANRHFSA-N 468.558 2.976 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(c3ccc(S(=O)(=O)N(C(C)C)C(C)C)cn3)CC2)s1 15142632 SULIVVFNVAZVNS-UHFFFAOYSA-N 486.685 2.770 0 40 JFAB O=C(CNC(=O)c1ccc(Cl)cc1Cl)OCC(=O)N1CCN(c2ccccc2)CC1 15934957 OHQJFBGFIAIWGZ-UHFFFAOYSA-N 450.322 2.615 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)COc2ccc(C(C)=O)cc2OC)c1 16044856 UFCPCPADTXCMNT-UHFFFAOYSA-N 464.540 2.954 0 40 JFAB CCOC(=O)c1sc2sc(C(=O)OCC)c(CN3CCOCC3)c2c1CN1CCOCC1 19530682 ZHOIIIQZHPFGKB-UHFFFAOYSA-N 482.624 2.981 0 40 JFAB COCCCNC(=S)N(CCCN1CCOCC1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 19823510 ZOKRXJWXLQOUOD-UHFFFAOYSA-N 460.644 2.580 0 40 JFAB CCOC(=O)[C@H]1C(=O)N(CCOC)c2nc3ccccc3n2[C@@H]1c1cc(OC)c(O)c(OC)c1 20802496 VNWLMACCFMIOPO-WOJBJXKFSA-N 469.494 2.521 0 40 JFAB O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1ccccc1CSC1=NCCS1 21368725 GJFYTVLYONCUIS-UHFFFAOYSA-N 473.576 2.757 0 40 JFAB O=C(CSc1nc(=O)n(CCCN2CCOCC2)c2c1CCCC2)Nc1ccc(F)cc1F 22909257 BUWFQBXQTUBQLF-UHFFFAOYSA-N 478.565 2.853 0 40 JFAB Cc1ccc2nc(N(CCN3CCOCC3)C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)sc2c1 22998388 CZVZBOALPGDOKJ-UHFFFAOYSA-N 488.635 2.834 0 40 JFAB CCCN(CC(=O)Nc1ccc(F)c(F)c1F)S(=O)(=O)c1ccsc1C(=O)OC 23395131 QCQXCWKKJKMIHG-UHFFFAOYSA-N 450.460 2.991 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN([C@H]3CC(=O)N(c4ccc(Cl)cc4)C3=O)CC2)cc1C 25480906 WBWWEZOPMZLAGJ-FQEVSTJZSA-N 461.971 2.595 0 40 JFAB CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)N1CCN(c2ccc(F)cc2)CC1 32910123 HGKWAOPTIMUORK-HSZRJFAPSA-N 471.529 2.969 0 40 JFAB Cc1ccccc1C(=O)N1CCC(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1 32996107 FARPRHRHQKKTTA-UHFFFAOYSA-N 471.579 2.507 0 40 JFAB COc1ccc(S(=O)(=O)N[C@@H](C(=O)N2CCC(C(=O)Nc3ncccc3C)CC2)C(C)C)cc1 40150279 FLRJSKSKIMEINE-OAQYLSRUSA-N 488.610 2.579 0 40 JFAB C[C@H]1CCc2c(sc3nc(SCC(=O)N4CCN(c5cnccn5)CC4)nc(N)c23)C1 57986170 LMLODORMKRLHSH-ZDUSSCGKSA-N 455.613 2.629 0 40 JFAB CCCCn1c(CCC(=O)N2CC[C@@H](N3CCCC3)C2)nc2cc(S(=O)(=O)N(C)C)ccc21 60374151 OTMONQSZGUBBRH-LJQANCHMSA-N 475.659 2.716 0 40 JFAB O=C(Cn1c(=O)ncc2cc(S(=O)(=O)N3CCCCC3)ccc21)Nc1nc2ccccc2s1 71772465 FSFJNIFNHGTTRQ-UHFFFAOYSA-N 483.575 2.820 0 40 JFAB Cc1cc(C(=O)CN2CCN(CC(=O)Nc3ccc(F)cc3)CC2)c(C)n1C[C@H]1CCCO1 84079638 DCXAPPSLPFNEFL-JOCHJYFZSA-N 456.562 2.862 0 40 JFAB COc1ccc2cc(C3N4CC5(C)CN3CC(C)(C4)C5O)c(I)nc2c1 95472774 OCYFMYBTEHYFSV-UHFFFAOYSA-N 465.335 2.865 0 40 JFAB O=C1CS[C@H](c2cc3cccc4c3n(c2=O)CCC4)c2c(O)nn(C3CCOCC3)c2N1 96118391 QLNXHYSPHUWSCC-HXUWFJFHSA-N 452.536 2.976 0 40 JFAB COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2cc(C)ccc21 100876023 VJZCUKYXPZRZFW-FCQUAONHSA-N 473.576 2.710 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O 222414932 BXOOXABWHLSXPC-MRXNPFEDSA-N 482.002 2.586 0 40 JFAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O 224106637 VKBBDNZMWVROHC-FQEVSTJZSA-N 472.567 2.676 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1F)S(C)(=O)=O 224153740 VDVLBBADFJUPAE-HXUWFJFHSA-N 463.575 2.844 0 40 JFAB CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O 224607900 OGHIAEVZNLYXEA-HSZRJFAPSA-N 489.638 2.837 0 40 JFAB Cc1cc(C)nc(SCc2nnc(SCC(=O)N3CCOCC3)n2-c2ccccc2)n1 870377 JFJFXPGSYKCEHZ-UHFFFAOYSA-N 456.597 2.917 0 40 JFAB O=C(CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)Nc1ccc(I)cc1 3341201 PAWGHDPFEMFESD-LJQANCHMSA-N 461.259 2.623 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H](C2)c2ccc(-c4cccnc4)c(=O)n2C3)cc1 5396973 FLTCVJGCULJUIA-PKOBYXMFSA-N 464.547 2.677 0 40 JFAB biogenic,in-vitro COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](CC(C)C)C(=O)NC2CCCC2)cc1 6135016 VTXSRHJLRZFDNX-KRWDZBQOSA-N 473.599 2.953 0 40 JFAB O=c1[nH]c(CSC2=N[C@H]3CS(=O)(=O)C[C@H]3N2c2cccc(Cl)c2)nc2ccccc12 8993409 ZSSLNOULEDUTND-DLBZAZTESA-N 460.968 2.852 0 40 JFAB Cn1c(CCNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc2c(c1)OCO2 9263457 KSHCNNRNMCSBMP-UHFFFAOYSA-N 473.942 2.901 0 40 JFAB COc1ccc(CCCc2nnc(SCC(=O)Nc3ccc4c(c3)n(C)c(=O)n4C)n2C)cc1 9263854 JXVRLRAFDFYIOH-UHFFFAOYSA-N 480.594 2.920 0 40 JFAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2C)c1 9283839 UIFNDTRVCAFDCW-UHFFFAOYSA-N 470.507 2.795 0 40 JFAB Cn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)nnc1C(F)(F)F 9284444 KYIKJCKNGYKTDI-UHFFFAOYSA-N 499.540 2.612 0 40 JFAB Cc1ccc(-n2c(CCC(=O)N3CCN(c4ncccn4)CC3)nc3ccccc3c2=O)cc1 9376224 BEQBNQHPEHMLPB-UHFFFAOYSA-N 454.534 2.766 0 40 JFAB CCN1C[C@H](CN(C)CC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)Oc2ccccc21 9413018 DABCIGSCDNXPBL-FQEVSTJZSA-N 472.611 2.629 0 40 JFAB O=C(Cn1c(-c2cscn2)nc2ccccc21)N1CCN(S(=O)(=O)c2ccccc2F)CC1 9512385 FQQYEHFOYBONGX-UHFFFAOYSA-N 485.566 2.832 0 40 JFAB O=C(NCc1ccccn1)C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2 9708748 WUIFVSTVXDBXIW-UHFFFAOYSA-N 456.549 2.540 0 40 JFAB COc1cc2c(cc1OC)CN(S(=O)(=O)CCNC(=O)c1cccc(C(F)(F)F)c1)CC2 10705426 LTFHYHPQAYZODK-UHFFFAOYSA-N 472.485 2.841 0 40 JFAB C[C@H](CSc1nc2ccccc2o1)Cn1c(N2C[C@H](C)O[C@H](C)C2)nc2c1c(=O)[nH]c(=O)n2C 12140442 FXCITHKKIHIOOZ-SOUVJXGZSA-N 484.582 2.607 0 40 JFAB CCN(CC)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1 12562810 XOCDGBRJDIJSBJ-UHFFFAOYSA-N 473.595 2.841 0 40 JFAB CCCN(CCC)S(=O)(=O)c1cccc(C(=O)N[C@H](C)c2cccc(S(N)(=O)=O)c2)c1 12890560 PBTIVEGPYWVWTD-MRXNPFEDSA-N 467.613 2.636 0 40 JFAB COc1cc([C@H](c2nnnn2C2CCCC2)N2CCN(C(=O)c3ccco3)CC2)cc(OC)c1OC 13503934 RZMHGPQGLZQKTI-JOCHJYFZSA-N 496.568 2.954 0 40 JFAB COc1ccc([C@H](c2nnnn2C[C@@H]2CCCO2)N2CCN(c3ccc(F)cc3)CC2)c(OC)c1 13504474 WEWILQSQNHJVCR-XUZZJYLKSA-N 482.560 2.920 0 40 JFAB COc1ccc(Cc2nc3c4c(C)c(C)n(CCN5CCOCC5)c4ncn3n2)cc1OC 13608118 ZELQFHPSHWAXKO-UHFFFAOYSA-N 450.543 2.636 0 40 JFAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CN2C(=O)CC3(CCCC3)C2=O)c1 14019503 MXSUPFYGGRHZLJ-UHFFFAOYSA-N 455.536 2.770 0 40 JFAB COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CCn1c(=O)oc2cc(Cl)ccc21 14643698 JDDQICZLSQDBTC-UHFFFAOYSA-N 456.886 2.550 0 40 JFAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1 14823960 SAAFCCJPOHMXOH-UHFFFAOYSA-N 474.535 2.608 0 40 JFAB O=C(CCS(=O)(=O)c1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 15560240 NJZAHBVNUUSXOS-UHFFFAOYSA-N 497.447 2.752 0 40 JFAB Cc1nc(C)c(CCC(=O)Nc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)c(=O)[nH]1 16468966 ZZOGQUXOKAVRPN-UHFFFAOYSA-N 454.552 2.779 0 40 JFAB C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@@]21C 17654510 RFDAIACWWDREDC-DWEZCJEESA-N 465.631 2.565 0 40 JFAB COc1cc(C(=O)OCC(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)ccc1C 18657586 MCKBAABVYUOFOQ-UHFFFAOYSA-N 476.551 2.982 0 40 JFAB O=C(c1ccco1)N1CCN([C@H](c2ccc(Cl)cc2)c2nnnn2C[C@@H]2CCCO2)CC1 19342052 VBONLWFLPLCHLW-AZUAARDMSA-N 456.934 2.646 0 40 JFAB Cc1cc(C)c2c(n1)sc1c(=O)n(CC(=O)Nc3ccc(S(=O)(=O)N(C)C)cc3)cnc12 20004586 BUQAIQSSSBRRFX-UHFFFAOYSA-N 471.564 2.512 0 40 JFAB C[C@@H]1C[C@@H](C)CN(C(=O)CSc2nnc(CN(c3ccc(F)cc3)S(C)(=O)=O)n2C)C1 20416310 SGTWPWZZYKXJGX-HUUCEWRRSA-N 469.608 2.517 0 40 JFAB COc1cc(Br)c(CCNC(=O)c2ccc(CCNS(C)(=O)=O)s2)cc1OC 21961554 SQINTTJGUVASPS-UHFFFAOYSA-N 491.429 2.592 0 40 JFAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2)C(=O)N2CCN(C)CC2)cc1 22996830 YCKRTYKYMJPYCX-UHFFFAOYSA-N 464.975 2.645 0 40 JFAB CCn1c(CCC(=O)N(C)CCOc2ccc(OC)cc2)nc2cc(S(=O)(=O)N(C)C)ccc21 23647675 RRFNVTQHSPRIIE-UHFFFAOYSA-N 488.610 2.785 0 40 JFAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)NCc2ccccc2CN2CCOCC2)C1=O 23955637 ARKKIRTWWXBNPY-MUUNZHRXSA-N 486.572 2.755 0 40 JFAB Cc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3ccc4nc(N5CCOCC5)sc4c3)C2=O)cc1 23967882 PLEYXMOWYNXULV-XMMPIXPASA-N 479.562 2.847 0 40 JFAB C[C@H](Oc1ccc(Br)cc1)C(=O)N1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1 24767809 KGKXAYNGLJGSJO-HNNXBMFYSA-N 471.355 2.797 0 40 JFAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3nc(CN4CCC[C@@H](C)C4)cs3)C2=O)cc1 24886865 PHRSHCSNMXJTSO-IQMFZBJNSA-N 471.583 2.789 0 40 JFAB COc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)Nc3ncnn32)cc(I)c1O 26510058 OOYPGQDTVGKBFG-CQSZACIVSA-N 470.267 2.837 0 40 JFAB Cc1ccc(OCC(=O)N2CCN(Cc3cc(=O)n4nc(-c5cccc(F)c5)sc4n3)CC2)cc1 35535983 VNTLWHQJOQRAEP-UHFFFAOYSA-N 493.564 2.989 0 40 JFAB COc1ccc(NC(=O)COc2ccc(Br)cc2[C@@H]2CC(=O)N=C3NC=NN32)cc1 38200239 YEHURFHQHZLYIZ-INIZCTEOSA-N 472.299 2.651 0 40 JFAB CCN(C(=O)[C@H](C)OC(=O)c1[nH]c2ccccc2c1Br)[C@H]1CCS(=O)(=O)C1 40106449 SWYOJZNTCPSQPO-RYUDHWBXSA-N 457.346 2.511 0 40 JFAB COc1cc(NC(=O)Cn2cnc3c(nnn3Cc3cccc(C(F)(F)F)c3)c2=O)cc(OC)c1 40477157 MFGLPBPJANCFDH-UHFFFAOYSA-N 488.426 2.711 0 40 JFAB Cc1nc(Cn2cnc(-c3cc(C(=O)NCCN4CCOCC4)c4ccccn34)c2)cs1 96154921 GTXNYEGCZFVLPG-UHFFFAOYSA-N 450.568 2.678 0 40 JFAB O=C(O)CN1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5ccc(Cl)cc5)[C@@H]34)[C@@H]2C1=O 217630162 FXXPMNMDMFDBKP-ROXILAINSA-N 476.963 2.648 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C 223801479 XEAGTUZSCOYPNT-IBGZPJMESA-N 492.617 2.609 0 40 JFAB COc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1 224064046 NKSGNUTZARCIED-KRWDZBQOSA-N 493.601 2.932 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)N[C@H](C)COc1ccc(C)c(C)c1 224414313 MZPRGQXUABIMFR-HXUWFJFHSA-N 490.622 2.849 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O 224761429 SPCIEVGAOKASTK-IBGZPJMESA-N 487.622 2.907 0 40 JFAB COCCNC(=S)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2CCC[C@@H](C)C2)n1 225898403 OQEKNKJRVOXKQK-LJQANCHMSA-N 469.659 2.972 0 40 JFAB Cc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2C(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1 245237819 XWCIQMFTPBSYFN-FNQZBCEJSA-N 481.618 2.864 0 40 JFAB O=C(c1cccc(Nc2ncccn2)c1)N1CC[C@](O)(CN2CCN(c3ccccc3)CC2)C1 257221460 DPCMCKXJRPKXQI-SANMLTNESA-N 458.566 2.619 0 40 JFAB O=C(CCCn1c(C(F)(F)F)nc2ccccc21)N1C[C@@H](O)[C@@H](Cc2cn3ccnc3cn2)C1 257319504 VSVQMUDYJSHYHW-HNAYVOBHSA-N 472.471 2.940 0 40 JFAB COc1ccc(CCNC(=O)[C@@H]2CN(C)C[C@@H]2c2cccc(CNC3CCOCC3)c2)cc1 257321842 WDMUQNYBICWMRQ-CLJLJLNGSA-N 451.611 2.968 0 40 JFAB COc1cc(NC(=O)[C@@H](C)NS(=O)(=O)c2ccc(OC)c(OC)c2)c(OC)cc1Cl 408591072 IQXUVVSFNCREAB-LLVKDONJSA-N 458.920 2.680 0 40 JFAB CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1 408596154 PJWWSYMSYJQEPV-UHFFFAOYSA-N 497.577 2.797 0 40 JFAB CC(C)(C)c1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3ccc(F)cc3)CC2=O)cc1 408662106 XCUBIPDJTLODEO-MRXNPFEDSA-N 455.486 2.798 0 40 JFAB COC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)c2)cc1 408665841 QLAJOSADHANDLJ-QDGJQWLKSA-N 474.469 2.580 0 40 JFAB O=C1NC(=S)N/C1=C\c1cccc(OC(=O)c2ccccc2I)c1 408727452 YRAVUGSCYRJGLG-ZROIWOOFSA-N 450.257 2.856 0 40 JFAB CCOc1ccc(NC(=O)NC[C@H](c2ccc(C)cc2)N(C)C)cc1S(=O)(=O)N1CCOCC1 520830302 ZYPRDPIQRDTKGH-OAQYLSRUSA-N 490.626 2.839 0 40 JFAB Cc1cc(S(=O)(=O)N2CCN(C(=O)Nc3ccc4c(c3)NC(=O)CS4)CC2)c(C)s1 521372775 KZRDGBQMGHRFCV-UHFFFAOYSA-N 466.610 2.948 0 40 JFAB CC(=O)N1CCCCCCCN(CC(=O)N2CCN(CCN(C)C)CC2)Cc2ccccc21 643575773 PESQLNCTIXKIAN-UHFFFAOYSA-N 457.663 2.511 0 40 JFAB CN1CCN2[C@H](C1)C(=O)N(Cc1ccccc1)C21CCN(C(=O)Nc2ccc(F)cc2)CC1 1772595272 IPSXSBFCNSLTNL-JOCHJYFZSA-N 451.546 2.808 0 40 JFAB O=C(Nc1ccccc1-c1nnn(CC(=O)N2CCN(c3ccc(F)cc3)CC2)n1)c1ccco1 1339745 YADQDNJIBZRMOM-UHFFFAOYSA-N 475.484 2.673 0 40 JFAB CCOc1ccc2[nH]c(=O)c(CN(CCO)[C@@H](CC)c3nnnn3Cc3ccco3)cc2c1 1376025 BKYSAWYCHWDWEV-NRFANRHFSA-N 452.515 2.500 0 40 JFAB Cc1nn2c(=O)/c(=C/c3cn(-c4ccccc4)nc3-c3ccc(Br)cc3)sc2nc1=O 2701798 HWHYBPFAZBFVOT-WQRHYEAKSA-N 492.358 2.983 0 40 JFAB NC(=O)c1ccc(NC(=O)COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccs2)cc1 3240025 SHIIHLSTGWJEHA-FQEVSTJZSA-N 490.541 2.851 0 40 JFAB CCOc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)NCCCn2ccnc2)cc1 6467704 ZTQYYQFUBJZJHH-HSZRJFAPSA-N 468.579 2.604 0 40 JFAB Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)N1CCN(c2ccccc2)CC1 6577900 IKBSPRPMHGMNTJ-UHFFFAOYSA-N 480.619 2.681 0 40 JFAB CC(=O)c1ccc(S(=O)(=O)NCc2ccc(C(=O)Nc3ccc(-n4cnnn4)cc3)cc2)cc1 8778262 UOAAJBYBMQXXFD-UHFFFAOYSA-N 476.518 2.596 0 40 JFAB CCn1cc(C(=O)NCCCCCC(=O)NCc2ccccn2)c(=O)c2cc3c(cc21)OCO3 9060623 PDGZUNNPRNLBGY-UHFFFAOYSA-N 464.522 2.752 0 40 JFAB CCOc1ccccc1[C@@H](O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 9097299 IELMSGOEQPGIKL-HSZRJFAPSA-N 461.584 2.809 0 40 JFAB C[C@@H](OC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)C(=O)Nc1ccc2c(c1)OCO2 9283246 CYTDWCHQVFUBBL-OAHLLOKOSA-N 460.508 2.774 0 40 JFAB COc1cc(C(=O)Nc2nnc(S(=O)(=O)N(C)c3cccc(C)c3)s2)cc(OC)c1OC 9405015 KUZURRAIDMMTEK-UHFFFAOYSA-N 478.552 2.950 0 40 JFAB CCOc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1S(=O)(=O)N1CCCCC1 9468852 VGGBTBBGMPGQRL-UHFFFAOYSA-N 482.580 2.832 0 40 JFAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)N[C@@H]1CCCc2ccccc21 9493011 VBXRMKCBOBFKOV-DSHSFFHVSA-N 491.997 2.955 0 40 JFAB CC(C)(C)NC(=O)CSc1nnc(NC(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)s1 9517958 IESKXFPQKYYINJ-LLVKDONJSA-N 451.549 2.676 0 40 JFAB O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccc(N2CCCCC2)cc1 9613713 ILKKBKWEGGUBPH-UHFFFAOYSA-N 484.622 2.929 0 40 JFAB COc1ccc(C)cc1N1C[C@H](C(=O)OCc2nc(N)nc(Nc3ccccc3C)n2)CC1=O 9669472 QUFRUZCQVXSUML-MRXNPFEDSA-N 462.510 2.919 0 40 JFAB O=C(c1cccc(N2CCCC2=O)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 9725367 NHJXIAHCCMIOHB-UHFFFAOYSA-N 467.591 2.839 0 40 JFAB COc1cc(NC(=O)COC(=O)CCCC2=NS(=O)(=O)c3ccccc3N2)cc(OC)c1 10272364 RGWLSNCEVNFHOF-UHFFFAOYSA-N 461.496 2.569 0 40 JFAB CC(C)CNC(=O)c1ccccc1NC(=O)COC(=O)c1cc(S(C)(=O)=O)ccc1Cl 11314439 ABBKTKKGHOMZGD-UHFFFAOYSA-N 466.943 2.925 0 40 JFAB COc1cc(-c2nc(C(=O)N3CCN(c4ncccn4)CC3)c(C)s2)cc(OC)c1OC 11866121 BJXMQDROLRHEMP-UHFFFAOYSA-N 455.540 2.897 0 40 JFAB CCN(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1C)[C@@H]1CCS(=O)(=O)C1 12537641 ONTZJRWLGODPDC-QGZVFWFLSA-N 471.604 2.822 0 40 JFAB Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)c3ccc(CCNS(C)(=O)=O)s3)cc2)n1 12691079 XPOZEVPDZBKOFQ-UHFFFAOYSA-N 461.565 2.682 0 40 JFAB COc1ccc(CN(C)C(=O)CCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2C)cc1F 12738953 FNLSTUGBAJPBPZ-UHFFFAOYSA-N 462.547 2.563 0 40 JFAB NC(=O)CSc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 12770691 MWFVZKRIOQDZBG-UHFFFAOYSA-N 473.620 2.792 0 40 JFAB CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)c2nc3nccc(C)n3n2)sc2c1CC[C@@H](C)C2 12854972 DBBZOPHHFCUHRG-DGCLKSJQSA-N 471.539 2.980 0 40 JFAB O=C(CNC(=O)c1ccc(Cl)cc1)OCCCOC(=O)CNC(=O)c1ccc(Cl)cc1 12868056 VWEOBZOMCVWPJL-UHFFFAOYSA-N 467.305 2.630 0 40 JFAB CCOC(=O)c1ccc2c(c1)n(CC(=O)c1cc(C)n([C@H]3CCS(=O)(=O)C3)c1C)c(=O)n2CC 12950350 TWTDNWMFYCKYND-SFHVURJKSA-N 487.578 2.660 0 40 JFAB COc1cc2c(cc1OC)CN(C(=O)c1ccc(Cl)c(S(=O)(=O)N3CCOCC3)c1)CC2 14198896 GZSDMVROZIFFCR-UHFFFAOYSA-N 480.970 2.577 0 40 JFAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)C1=O 14238980 GCAZAKJZBHXWLS-DEOSSOPVSA-N 484.578 2.753 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cccc(I)c1 14817796 MUDROZLBYMFLBN-UHFFFAOYSA-N 472.304 2.564 0 40 JFAB Cn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)Nc1ccc(F)cc1F 15019730 OMULKKCUICZOIB-UHFFFAOYSA-N 467.523 2.790 0 40 JFAB CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)N[C@@H]4C[C@@H]5C=C[C@H]4C5)CC3)cc21 15319013 HFSAKXRIPFDHBM-ZRGWGRIASA-N 470.570 2.820 0 40 JFAB C[C@@H]1C(=O)C[C@H](c2ccco2)N2C(=O)[C@@H]3[C@@H](C(=O)NCCc4c[nH]c5ccccc45)[C@H]4C=C[C@@]3(O4)[C@H]12 15894176 NQFKVZDAVZCBDX-HCJRQCIISA-N 485.540 2.920 0 40 JFAB biogenic C[C@@H](OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl)C(=O)N1c2ccccc2NC(=O)C1(C)C 17049035 HXLYBKBTVWXQHR-CYBMUJFWSA-N 493.969 2.900 0 40 JFAB COc1cc(Br)c(CC(=O)O[C@H](C)C(=O)NC(=O)NC2CCCC2)cc1OC 18522239 KNIRRPZNMQWBHN-LLVKDONJSA-N 457.321 2.709 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(OC)c(Br)c3)CC2)cc1 20002527 WXQDBXSZTPMWMM-UHFFFAOYSA-N 469.357 2.613 0 40 JFAB C[C@H](C(=O)NCc1cccnc1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3cnccn3)[C@@H](C)[C@@H]2[C@H]1O 20466953 QARGDVLSYMDPME-WRDAWAIASA-N 465.598 2.746 0 40 JFAB biogenic,in-vitro Cc1cc(=O)c(C(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)nn1-c1ccccc1Cl 22285048 OQTACLVOACMCFL-UHFFFAOYSA-N 458.927 2.987 0 40 JFAB COc1ccc(C(=O)NCC(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1OC 22357688 PATTXWWVEWVLNB-UHFFFAOYSA-N 486.878 2.850 0 40 JFAB COC(=O)C1=C(C)N=c2s/c(=C\c3cccc(O)c3)c(=O)n2[C@H]1c1ccccc1OC(C)C 22573823 OYCKPKLSMKVICO-WLJFKGHSSA-N 464.543 2.901 0 40 JFAB COc1ccc(C2=NN(C(=O)CN3CCCN(CC(=O)NC(C)(C)C)CC3)[C@@H](c3ccco3)C2)cc1 22920234 RMKSYIBTPGPHFL-HSZRJFAPSA-N 495.624 2.888 0 40 JFAB O=C(c1ccc2c(c1)OCCO2)c1ccccc1C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1 30959900 FHNPEBFIVOEIBP-UHFFFAOYSA-N 498.582 2.897 0 40 JFAB CCOC(=O)C1=C(CN(C)Cc2nc3ccccc3c(=O)[nH]2)NC(=O)N[C@H]1c1ccc(Cl)cc1 32654892 JZBSWGWOLHYAAE-NRFANRHFSA-N 481.940 2.880 0 40 JFAB COc1ccc(CNC(=O)c2nsc(C(=O)NCCc3ccc(OC)c(OC)c3)c2N)cc1 33171901 PLRMFBWPUBSRGK-UHFFFAOYSA-N 470.551 2.654 0 40 JFAB Cc1c(Cl)ccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]2[C@H]2CCCN21 35844045 ZSSMDIFBPOICDY-OIBPMIBVSA-N 479.920 2.851 0 40 JFAB CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 222818990 BUXCDMGDCLRGDG-IBGZPJMESA-N 475.611 2.713 0 40 JFAB COc1cccc(N(CCCC(=O)NCc2nc(-c3ccc(C)cc3)no2)S(C)(=O)=O)c1 223826394 UHGOSSQFAALURK-UHFFFAOYSA-N 458.540 2.916 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O 224645433 PHAZEZMOLPXQFE-LJQANCHMSA-N 475.611 2.713 0 40 JFAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 225097142 XQIZWJWRWFPGFH-OAQYLSRUSA-N 485.606 2.945 0 40 JFAB O=C(CN(c1ccccc1F)S(=O)(=O)c1ccccc1)NC[C@@H]1COc2ccccc2O1 225240274 NFMNBZILYOOHDP-QGZVFWFLSA-N 456.495 2.977 0 40 JFAB Cc1ccccc1CN(C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C 225488006 WXXCPRSDEOJXPA-KRWDZBQOSA-N 481.565 2.981 0 40 JFAB Cc1cc(Nc2cc([C@@H]3CN(C(=O)C(C)(C)NC(=O)OC(C)(C)C)CCO3)nc(C)n2)[nH]n1 257292293 QKVRUHRVSGDMOD-INIZCTEOSA-N 459.551 2.763 0 40 JFAB CCOc1ccccc1N(CCCC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NC)S(C)(=O)=O 260858257 MLXQJOMDVCWTNX-GOSISDBHSA-N 493.601 2.934 0 40 JFAB CC[C@@H](C(=O)NC[C@H]1COc2ccccc2O1)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 260903532 PGKGBEWVJSZWTM-RDJZCZTQSA-N 468.959 2.849 0 40 JFAB C[C@@H](O)CNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)C1 408578044 KBLVRFHKNAOXSZ-ZIAGYGMSSA-N 480.348 2.861 0 40 JFAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCOCC2)c2ccc(Cl)cc2)cc1 408624803 UTOKWTBHSGEZEV-UHFFFAOYSA-N 466.003 2.682 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(C)c3C)c(=O)n2[C@@H]1c1ccc(F)cc1 408862224 XSJJQFKLDMZNJB-PRWBYUBPSA-N 453.539 2.893 0 40 JFAB O=C(O)c1cccc(COc2ccc(/C=C3/SC(=O)N(CC(=O)N4CCOCC4)C3=O)cc2)c1 409134794 QDGFSFGSFVMNKL-DEDYPNTBSA-N 482.514 2.859 0 40 JFAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)ccc1OCC(N)=O 409218759 KKIWTHVHHULMJC-MTJSOVHGSA-N 495.557 2.571 0 40 JFAB Cc1cc(S(=O)(=O)NCC(C)C)ccc1OCC(=O)N1CCN(c2ccc(F)cc2)CC1 409383634 YPFNFEDPSFRLBC-UHFFFAOYSA-N 463.575 2.796 0 40 JFAB COc1cccc(CN2C[C@@H]3C[C@H]2C(=O)NC[C@@H]2CCC[C@@H](CCOc4ccccc4C(=O)N3)O2)c1 514287574 NDYRQGRFQKESQJ-PBXDDXTRSA-N 493.604 2.905 0 40 JFAB COc1ccc(CN2CCOC[C@@](O)(COc3ccc(F)cc3)C2)cc1OCCn1ccnc1 585275178 ZCAOCJUJZOMDCG-RUZDIDTESA-N 471.529 2.752 0 40 JFAB CCc1ccc(C(=O)N2CC3(C2)[C@@H](C(=O)N2CCOCC2)c2ccccc2C(=O)N3C(C)C)cc1 1549167071 LKMJYLHCPIXEQH-XMMPIXPASA-N 475.589 2.950 0 40 JFAB COc1cc2c(c(OC)c1OC)-c1ccc(N(C)CC(OC)OC)c(=O)cc1[C@H](NC(C)=O)CC2 2145777 ADNUCILXLLUQAP-LJQANCHMSA-N 486.565 2.918 0 40 JFAB biogenic COc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2[C@@H]2CCS(=O)(=O)C2)cc1OC 8917257 ZSZADGWUENMWMT-VLIAUNLRSA-N 455.488 2.543 0 40 JFAB O=C(Nc1ccccc1C(=O)NC1CC1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 9579745 KXADPPZMITYEBL-UHFFFAOYSA-N 463.943 2.505 0 40 JFAB Cn1c(C[C@H]2CCS(=O)(=O)C2)nnc1SCC(=O)N[C@@H](c1ccccc1)c1cccs1 9665645 RASUWVIBCMENNS-QRWLVFNGSA-N 476.649 2.852 0 40 JFAB Cc1cc(NC(=O)COC(=O)CN2C(=O)N[C@@]3(C[C@@H](C)CC(C)(C)C3)C2=O)n(-c2ccccc2)n1 10021201 CCOOAEDHBXSRTF-IVCQMTBJSA-N 481.553 2.799 0 40 JFAB O=C(CSc1ncc(S(=O)(=O)c2cccc(Cl)c2)c(=O)[nH]1)Nc1ccc2c(c1)OCO2 10272763 KOVFXVICAHXUPR-UHFFFAOYSA-N 479.923 2.716 0 40 JFAB O=C(OCc1cc(=O)n2ccccc2n1)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccccc1F 10613935 QCVRSSSHNMPCCC-NRFANRHFSA-N 493.516 2.693 0 40 JFAB CCN(CC)CCOC(=O)c1ccc(NC(=O)CSc2nnnn2-c2ccccc2)cc1 11690100 XKIKNUAZLGGWRP-UHFFFAOYSA-N 454.556 2.892 0 40 JFAB CC[C@@H](C(=O)NCc1ccc(OC)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(F)cc1 12472589 BQJSJOWNCRHJEX-KRWDZBQOSA-N 485.541 2.714 0 40 JFAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)CCNC(C)=O)ccc1N1CCCCC1 12521465 VIVKPWZCZZHORX-UHFFFAOYSA-N 474.583 2.951 0 40 JFAB CCC1CCC2(CC1)NC(=O)N(CN1CCN(S(=O)(=O)c3ccc4ccccc4c3)CC1)C2=O 12592397 ADPNZEOUNLBDIE-UHFFFAOYSA-N 484.622 2.994 0 40 JFAB Cc1nc(COc2ccccc2C(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)no1 12769512 BZPYFBPOQMQFKG-UHFFFAOYSA-N 492.941 2.884 0 40 JFAB Cc1n[nH]c(=O)c2c(NC(=O)CSc3nc4sc5c(c4c(=O)n3C)CCC5)oc(C)c12 12938308 LPAAATSRYNNJOY-UHFFFAOYSA-N 457.537 2.661 0 40 JFAB CCOc1ccc(NC(=O)CN(C)C(=O)CS[C@H](C)C(=O)Nc2cc(C)on2)cc1OCC 12939373 UPBBDEHDVLOTGH-OAHLLOKOSA-N 478.571 2.938 0 40 JFAB COc1cc(C(=O)N[C@@H](C)C(=O)OCC(=O)Nc2ccc(C)c(Cl)c2)cc(OC)c1OC 13058293 KHMBYOICWWRUGN-ZDUSSCGKSA-N 464.902 2.974 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(CS(C)(=O)=O)cc1 13101235 NGEZYRZJRSKEMK-UHFFFAOYSA-N 466.581 2.667 0 40 JFAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)[C@H](C(C)C)N1C(=O)c2ccccc2C1=O 13130547 UOXOQMSVRVBCNN-FQEVSTJZSA-N 454.479 2.855 0 40 JFAB CC(C)CN(C(=O)COc1cccc(Cl)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 13141066 OZGVHFAJKBQOJM-UHFFFAOYSA-N 456.930 2.889 0 40 JFAB Cc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)ccc1NS(C)(=O)=O 13677516 SGXZRSLUPQXRMR-UHFFFAOYSA-N 451.570 2.793 0 40 JFAB O=C(COc1ccc2nc3n(c(=O)c2c1)CCCCC3)N1CCN(Cc2ccc3c(c2)OCO3)CC1 13690303 IRXBXHMDOAALQX-UHFFFAOYSA-N 490.560 2.575 0 40 JFAB CC[C@@H](C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716472 PMOVZZGINZWPEV-QFIPXVFZSA-N 487.622 2.921 0 40 JFAB COc1cccc(NC(=O)COc2ccc(C(=O)NN3C(=O)N[C@@](C)(c4ccccc4)C3=O)cc2)c1 14129320 VWARMBNJPKKJHW-SANMLTNESA-N 488.500 2.825 0 40 JFAB C[C@]1(c2ccccc2)NC(=O)N(CC(=O)N2CCN(Cc3cccc4ccccc34)CC2)C1=O 14235318 ZIOIERCNVNBCJW-HHHXNRCGSA-N 456.546 2.951 0 40 JFAB O=C([C@H]1COc2ccc(Cl)cc2C1)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1 16496887 ZNKWZQKGTZPDPY-CQSZACIVSA-N 456.898 2.702 0 40 JFAB O=C(NCc1ccc(CN2CCCCC2)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 16506551 IVJAPGAAGGWIIE-UHFFFAOYSA-N 457.596 2.623 0 40 JFAB COc1ccc(OC)c([C@H](c2nnnn2C[C@H]2CCCO2)N2CCN(C3CCCC3)CC2)c1 19367028 LXSCLYNNJHAHHH-NFBKMPQASA-N 456.591 2.519 0 40 JFAB COc1ccc(S(=O)(=O)N(C)CC(=O)N[C@H](C)c2ccc(OC)c(OC)c2)cc1Cl 20013952 OSJJZJZZZRERMX-CYBMUJFWSA-N 456.948 2.864 0 40 JFAB CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)N3CCN4CCC[C@@H]4C3)cc2c1 20082387 VTVZYZKXLPNBMT-RDGATRHJSA-N 469.593 2.995 0 40 JFAB CCOC(=O)c1cc(NC(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)ccc1Cl 20460415 LFLPTSGHSGQOKL-UHFFFAOYSA-N 457.911 2.907 0 40 JFAB COc1ccc(-c2noc(C(=O)NCCNC(=O)c3ccccc3Br)n2)cc1OC 21453499 XUSULFDOPTXVCU-UHFFFAOYSA-N 475.299 2.676 0 40 JFAB COc1ccc(C(=O)OCc2cc(=O)n3ccsc3n2)cc1S(=O)(=O)N1C[C@@H](C)C[C@H](C)C1 21993439 QFWSXCRNEUFYHY-GJZGRUSLSA-N 491.591 2.788 0 40 JFAB CCCCN(C(=O)CSc1nnnn1-c1ccc(C(C)C)cc1)[C@H]1CCS(=O)(=O)C1 22166044 MXTSYCNZESQOID-SFHVURJKSA-N 451.618 2.694 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(C(=O)NC4CC4)cc3)C2)cc1 22193253 SGIUPASHCHWOIP-QGZVFWFLSA-N 457.552 2.627 0 40 JFAB CCS(=O)(=O)N(C)c1cc(OC)c(OC)cc1C(=O)N[C@@H](C)c1ccc(OC)c(OC)c1 22253117 ILMPGGHLFDCYBN-AWEZNQCLSA-N 466.556 2.998 0 40 JFAB O=C(c1ccc(-n2cccn2)cc1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 22629056 YLTNPPXRPDIAQJ-UHFFFAOYSA-N 475.368 2.782 0 40 JFAB O=C(CN1CCN(Cc2ccsc2)CC1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl 22789857 CHXXOTJUDLEBFT-UHFFFAOYSA-N 483.059 2.942 0 40 JFAB O=C(CSc1nnc(N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)s1)Nc1ccccc1 23141676 MVHFPSRQUCMLOO-IBGZPJMESA-N 497.602 2.758 0 40 JFAB CCc1nn2c(=O)cc(COC(=O)c3cnn(-c4ccc(C(F)(F)F)cn4)c3C)nc2s1 23569956 FXEJUZNEKGMOEM-UHFFFAOYSA-N 464.429 2.978 0 40 JFAB Cc1cccc(-c2nnc(CN3CCN(S(=O)(=O)c4ccc5c(c4)OCCCO5)CC3)o2)c1 23956073 SJXOGDCKMMPUOP-UHFFFAOYSA-N 470.551 2.713 0 40 JFAB CCCn1c(N)c(N2CCOCC2)c(=O)n(CC(=O)Nc2ccccc2Sc2ccccc2)c1=O 24829688 DLIFJDQTXXGPDD-UHFFFAOYSA-N 495.605 2.629 0 40 JFAB O=C([C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCN(Cc2ccc(Cl)s2)CC1 25638237 MTSSIKFCLNEQCV-OAHLLOKOSA-N 461.971 2.870 0 40 JFAB C[C@H](C(=O)N1CC(=O)Nc2ccccc21)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 35343834 HHVARDXWMKMFCS-GOSISDBHSA-N 478.574 2.520 0 40 JFAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1NC[C@H]1CCCO1)c1ccsc1 40059942 NDBYBCTZZSZSLO-MRXNPFEDSA-N 451.570 2.612 0 40 JFAB CN1C(=O)COc2ccc(C(=O)Cn3nc(-c4ccc(Br)cc4)ccc3=O)cc21 44901694 UPHWPHZIXXMZBM-UHFFFAOYSA-N 454.280 2.911 0 40 JFAB COc1cc(/C=C/C(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)cc2c1OCCO2 57292055 OUGOKXKCIDTXPB-VOTSOKGWSA-N 471.941 2.916 0 40 JFAB CC[C@@H](C(=O)Nc1cc(C)on1)N([C@H]1CCc2nnc(C)n2C1)[C@H](CC)C(=O)Nc1cc(C)on1 62621143 CFZHJZFTJOQTIU-OKZBNKHCSA-N 484.561 2.631 0 40 JFAB O=C(NCC(=O)N1CCC[C@H](c2nc(-c3ccc(F)cc3)no2)C1)c1c[nH]c2ccccc2c1=O 70007365 CBMCFQGOSOTJMT-INIZCTEOSA-N 475.480 2.853 0 40 JFAB COc1ccc(-c2cc(C[C@@H]3CC[C@H](O)[C@@H](CNC(=O)c4ccc5c(c4)OCO5)O3)no2)cc1 77263266 VMPMIXGOCXTEPV-MZLICYQSSA-N 466.490 2.960 0 40 JFAB biogenic,in-vitro CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)CSc3nnc(C)s3)cc2)s1 80338837 COKAODWOXJUYQI-UHFFFAOYSA-N 456.600 2.792 0 40 JFAB CCS(=O)(=O)Nc1ccccc1C(=O)C[C@@]1(O)C(=O)Nc2ccc(Br)cc21 95939596 MVXHXRFEKGZIJL-SFHVURJKSA-N 453.314 2.623 0 40 JFAB COc1cc(OC)c(NC(=O)CN2N=N[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]32)cc1Cl 101387498 YETHGPXLEZDVKA-MSOLQXFVSA-N 478.292 2.943 0 40 JFAB Cc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)S(C)(=O)=O)cc1 216419270 CXLDMRPQWAGHOC-UHFFFAOYSA-N 474.564 2.596 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 222797189 GZFZDWCVMKADTG-MRXNPFEDSA-N 482.002 2.586 0 40 JFAB COc1ccc(OC)c(S(=O)(=O)N2C[C@@H](C(=O)NCc3ccccc3)Oc3ccccc32)c1 222976786 YHNSYXSZJIUTIH-QFIPXVFZSA-N 468.531 2.977 0 40 JFAB CCOC(=O)C1(c2ccc(NC(=O)CN(C)S(=O)(=O)c3ccc(OC)c(C)c3)cc2)CC1 226045166 QUNFPMAWVWDTIU-UHFFFAOYSA-N 460.552 2.858 0 40 JFAB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cccc(-c3nc(C)cc(=O)[nH]3)c2)cc1Cl 226058272 HUCIEBDIVMWLHJ-UHFFFAOYSA-N 476.942 2.667 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccccc3C(=O)NC[C@H]3CCCO3)C2)cc1 260903824 QLCPMPLHNUDHIX-VQTJNVASSA-N 485.606 2.943 0 40 JFAB COc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(OC)c(OC)c3)C2)cc1OC 408557706 HKXHQYIHXGQUDN-OAHLLOKOSA-N 464.540 2.760 0 40 JFAB Cc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCCCn4ccnc4)CC3=O)cc2)cc1 408615790 SGQYLNXFAWALKF-HXUWFJFHSA-N 475.549 2.768 0 40 JFAB CCN1CCC(N2CCC3(CCCCOCCCNC(=O)[C@H](CC(C)C)NC3=O)CC2)CC1 643581440 BUUHBSZEDOKXES-QHCPKHFHSA-N 464.695 2.791 0 40 JFAB CN1CCN(CC(=O)N2CCCCCN(C)C(=O)c3ccccc3O[C@H]3CCCC[C@H]32)CC1 643582748 MNGCVEZSTSHLGR-VWNXMTODSA-N 456.631 2.709 0 40 JFAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N2CCC2)C12CCN(Cc1ccc(CO)o1)CC2 1549166887 KFAFQJOEXHZPJI-QHCPKHFHSA-N 451.567 2.987 0 40 JFAB O=c1cccc2n1C[C@H]1C[C@@H]2CN(c2nc(Nc3ccc(Cl)cc3)nc(N3CCOCC3)n2)C1 1424682 XFOFGEBWWSZCKF-DLBZAZTESA-N 479.972 2.891 0 40 JFAB CS(=O)(=O)CC[C@@H](C(=O)OCC(=O)c1ccc2ccccc2c1)N1C(=O)c2ccccc2C1=O 2079660 JHQMRXKYIFSLMO-NRFANRHFSA-N 479.510 2.665 0 40 JFAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CCN(C)C4)cc2)C1 3006952 YTNLUWVYOJUYGW-GASCZTMLSA-N 490.651 2.754 0 40 JFAB CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)Oc3ccc(-c4nnco4)cc3)CC2)c1 3409825 SQDRBOHRXXAIMP-UHFFFAOYSA-N 455.492 2.946 0 40 JFAB Nn1c(SCC(=O)N(C2CCCCC2)[C@@H]2CCS(=O)(=O)C2)nnc1-c1ccccc1Cl 3439245 PUYGKMLTYGNTKK-OAHLLOKOSA-N 484.047 2.753 0 40 JFAB CC(=O)NCCNC(=O)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(-c2ccc(-c3ccccc3)cc2)nn1 8299057 UVTHTABUHWXUPT-GVAUOCQISA-N 472.593 2.575 0 40 JFAB biogenic,in-vitro CCn1cnc2c1c(=O)n(CC(=O)N(Cc1ccccc1F)C1CC1)c(=O)n2Cc1ccccc1 8720010 WAJLLFWODXBVLS-UHFFFAOYSA-N 475.524 2.758 0 40 JFAB CCOc1ncccc1C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCN(C)CC1 9127366 QRJJNBWWMIQLRR-UHFFFAOYSA-N 487.626 2.659 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)N(C)CC(=O)Nc3ccc(F)c(F)c3F)cc2)C[C@H](C)O1 9168960 ISJLDBBBBJXKAM-KBPBESRZSA-N 499.511 2.613 0 40 JFAB COc1ccccc1OCC(=O)Nc1sc2c(c1C(=O)N[C@H]1CCS(=O)(=O)C1)CC[C@H](C)C2 9192221 OWWBRMYIFVNSKA-GJZGRUSLSA-N 492.619 2.816 0 40 JFAB Cc1cc(C)cc(N2C[C@@H](c3nnc(NC(=O)CN4C(=O)c5ccccc5C4=O)s3)CC2=O)c1 9198440 QMXWIPGASJQRAF-HNNXBMFYSA-N 475.530 2.910 0 40 JFAB O=C(O)CCCNC(=O)[C@H](Cc1cc(=O)[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1 9575504 PMKAPTNCWUZITM-IBGZPJMESA-N 455.898 2.504 0 40 JFAB O=C(CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O)Nc1ccccc1C(=O)NCc1ccco1 9577198 MWHNZFBNRQAVDT-SANMLTNESA-N 472.501 2.932 0 40 JFAB CCc1cc2c(SCC(=O)N(C[C@H]3CCCO3)[C@H]3CCS(=O)(=O)C3)ncnc2s1 9633672 CSNCQQQHVRVYIQ-UONOGXRCSA-N 455.627 2.541 0 40 JFAB O=C(CCCCCNC1=NS(=O)(=O)c2ccccc21)OCCCn1c(=O)[nH]c2ccccc21 9638503 CADGRMVDYBWSLZ-UHFFFAOYSA-N 470.551 2.562 0 40 JFAB COC(=O)c1sc(S(=O)(=O)N[C@H](C)c2cc(OC)ccc2OC)c(C(=O)OC)c1C 9641782 QHNVHNFPDNAELH-LLVKDONJSA-N 457.526 2.686 0 40 JFAB COc1ccc(/C=C/C(=O)NC2(c3ccccc3)CCC2)cc1S(=O)(=O)N1CCOCC1 9670347 AKSDTUOVOYCNLQ-PKNBQFBNSA-N 456.564 2.925 0 40 JFAB Nn1c(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)nnc1-c1cc(Cl)ccc1Cl 9703478 HGJZPDWTVOVIPC-UHFFFAOYSA-N 481.365 2.635 0 40 JFAB COC(=O)c1ccc(NC(=O)CSc2nc(=O)n(CCCN(C)C)c3c2CCCC3)cc1 9747933 XFKQLTPLEYTZDU-UHFFFAOYSA-N 458.584 2.591 0 40 JFAB COc1cc2c(cc1OC)CN(C(=O)[C@H]1CCCN(S(=O)(=O)c3cccs3)C1)CC2 9779110 DVJDHOAOVQYFIO-INIZCTEOSA-N 450.582 2.751 0 40 JFAB O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 9814288 YGDQUEGWNGEQIT-OAQYLSRUSA-N 472.563 2.846 0 40 JFAB Cc1cccc(OCCNC(=O)N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c1 9868848 QBVBJIPYXBFCIE-UHFFFAOYSA-N 482.400 2.852 0 40 JFAB COc1ccc(-n2nc3c(c2NC(=O)C(=O)NCc2ccc4c(c2)OCO4)CSC3)cc1 10220898 XOFRYVYHXCVLTB-UHFFFAOYSA-N 452.492 2.611 0 40 JFAB COC(=O)C1=C(CS(=O)(=O)c2ccc3c(c2)CCCC3)NC(=O)N[C@@H]1c1ccc(O)c(OC)c1 10273646 YLDCLXFMCLXYHA-JOCHJYFZSA-N 486.546 2.535 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)N[C@]2(C(F)(F)F)NC(=O)N(c3ccccc3Cl)C2=O)cc1 12364412 YAQYIYVIYDZCJI-QGZVFWFLSA-N 490.847 2.592 0 40 JFAB Cn1c(N)c(C(=O)COC(=O)c2ccccc2Nc2ccc(SC(F)F)cc2)c(=O)n(C)c1=O 12541538 UIISXFSAZFOXLL-UHFFFAOYSA-N 490.488 2.764 0 40 JFAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)c1ccc(OC[C@@H]2CCCO2)cc1 12905042 YEBVMRFKHBTLRW-CTNGQTDRSA-N 461.584 2.690 0 40 JFAB CCOc1ccc(NC(=O)[C@@H]2CCCN(c3cnccn3)C2)cc1S(=O)(=O)N1CCCCC1 12914177 PWUKWSNLDPJFMK-GOSISDBHSA-N 473.599 2.905 0 40 JFAB CC1CCC2(CC1)NC(=O)N(NC(=O)CN[C@@H](c1ccc3c(c1)OCCCO3)C(C)C)C2=O 12994407 VUBLDNSEXISHRD-BFDGSKQISA-N 458.559 2.667 0 40 JFAB CC1CCN(C(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)c2)CC1 13062838 HPZPVFMGLKGNIV-HZPDHXFCSA-N 472.991 2.553 0 40 JFAB CCOC(=O)c1ccc2c(c1)nc(SCC(=O)NC[C@H]1CN(CC(C)C)CCO1)n2CC 18342779 ZPRUFVZBXSZOOP-SFHVURJKSA-N 462.616 2.798 0 40 JFAB C[C@H](C(=O)NC1CCCC1)N(C(=O)C[S@@](=O)CC(=O)Nc1ccc(F)cc1)C1CCCC1 19941201 SNYPRKHCNLAHBP-HEJPQYQCSA-N 465.591 2.731 0 40 JFAB CC(C)(Oc1ccc(Cl)cc1)C(=O)N1CCN(CCNC(=O)c2ccc3c(c2)OCO3)CC1 20891154 PVDZBAKSASJPRF-UHFFFAOYSA-N 473.957 2.800 0 40 JFAB Cc1csc(=O)n1CC(=O)OCC(=O)N(C)[C@]1(c2ccccc2Cl)CCCCC1=O 21736952 IBXIWCKPVDNWKL-NRFANRHFSA-N 450.944 2.912 0 40 JFAB CCOC(=O)C1CCN([C@H](c2cc(OC)c(OC)c(OC)c2)c2sc3ncnn3c2O)CC1 22609960 CILYEQPTEVZLQI-QGZVFWFLSA-N 476.555 2.887 0 40 JFAB O=C1NC2(CCCCCC2)C(=O)N1CN1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 23761810 LLQQRRMKPQMOJX-UHFFFAOYSA-N 488.532 2.614 0 40 JFAB O=C(C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)N1CCCC[C@H]1c1nc2ccccc2s1 24384723 GGLNUIADUYTEJV-PBHICJAKSA-N 460.581 2.515 0 40 JFAB CCOc1ccc(NC(=O)NC(=O)COC(=O)CN2C(=O)CSc3ccccc32)cc1OCC 25640254 ZVCOMJKWTZBAKV-UHFFFAOYSA-N 487.534 2.814 0 40 JFAB COc1ccc2[nH]cc(CCNC(=O)CC[C@@H]3N=C(O)N(Cc4ccc5c(c4)OCO5)C3=O)c2c1 32124285 XBSQYXIODFOVGS-FQEVSTJZSA-N 478.505 2.669 0 40 JFAB biogenic Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c4ncccc34)CC2)cc1 40152936 LOJHDUPWDHCYEO-UHFFFAOYSA-N 465.984 2.892 0 40 JFAB COCC(=O)N1CCN(c2oc(-c3cccc(C)c3)nc2S(=O)(=O)c2ccc(F)cc2)CC1 40488383 DIEQEXCMUIMPBG-UHFFFAOYSA-N 473.526 2.917 0 40 JFAB COc1cccc(CNC(=O)Cn2c(=O)n(Cc3ccccc3OC)c(=O)c3sccc32)c1 67205581 WDDKLAZYPUXMOQ-UHFFFAOYSA-N 465.531 2.607 0 40 JFAB CC[C@@H]1CCc2sc(-c3nnc(SCc4nc5c(c(=O)[nH]c(=O)n5C)n4C)n3C)cc2C1 69416382 UUFFNLZLVHYPOM-LLVKDONJSA-N 471.612 2.625 0 40 JFAB CC(=O)c1ccc(N2CCN(CC(=O)N[C@H](C)[C@H](c3ccccc3)N3CCOCC3)CC2)c(F)c1 95961259 XDCWOTWNDHKSOI-NFQMXDRXSA-N 482.600 2.729 0 40 JFAB CCOC(=O)c1c(NC(=O)COC(=O)CCN2C(=O)[C@@H]3CCCC[C@H]3C2=O)sc(C)c1CC 102127830 KNDMIVJYJCLRIH-HZPDHXFCSA-N 478.567 2.843 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 222551676 VTIYJSCDIQWZDH-QGZVFWFLSA-N 466.003 2.886 0 40 JFAB CCS(=O)(=O)N(CC(=O)N[C@@H](C)c1cc(OC)ccc1OC)c1ccc2c(c1)OCCO2 224995408 YDRBRMDKPCZREG-HNNXBMFYSA-N 464.540 2.509 0 40 JFAB CC[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccc(S(C)(=O)=O)cc1 225491564 WNPRYNCLDJBNLA-OAQYLSRUSA-N 482.599 2.897 0 40 JFAB CNS(=O)(=O)c1ccc(C)c(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccccc2)c1 225998372 LEWNYOQDXGMXFK-UHFFFAOYSA-N 479.624 2.865 0 40 JFAB COCCNC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cc(C)ccc1OC 408587607 BQEGNDRKNBEZDP-UHFFFAOYSA-N 460.474 2.980 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3ccc(N(C)C)cn3)cc2)cc1 520126397 XFNSGRIEOOQKMD-UHFFFAOYSA-N 497.577 2.949 0 40 JFAB Cc1ccc(C)c(OC[C@@]2(O)CN(CC3(O)CCN(c4ccccc4F)CC3)CC[C@@H]2O)c1C 585285061 BZECJCLTAMTYAF-IGKIAQTJSA-N 472.601 2.959 0 40 JFAB Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)N3CCN4CCC[C@H]4C3)cc2c1 930091 NGGZVTMQNDYRRX-URXFXBBRSA-N 455.566 2.741 0 40 JFAB CCOC(=O)c1ccccc1NC(=O)[C@H]1CCC(=O)N1[C@H]1OC(=O)c2c1ccc(OC)c2OC 2092855 NFWBUOMOVPZGGH-ZHRRBRCNSA-N 468.462 2.679 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)Oc2ccccc2C(=O)OCC(=O)NC(=O)NCc2ccco2)c1 3278744 AKJHGRGFKVAPKH-UHFFFAOYSA-N 486.502 2.847 0 40 JFAB CCc1ccc(NC(=O)COC(=O)/C=C/c2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2Cl)cc1 3303287 NQFQGUVOQICEMN-KBOKABMXSA-N 465.959 2.962 0 40 JFAB O=S(=O)(N[C@H]1CO[C@@H]2[C@@H](Nc3nccc(C4CCCC4)n3)CO[C@H]12)c1cccc2cccnc12 5433980 GRSPGSDLMVLLSJ-BZRIBIQUSA-N 481.578 2.608 0 40 JFAB biogenic,in-vitro COCCCNC(=O)Cn1cc(/C=C2/C(=O)N(C)C(=S)N2C)c2cc(Br)ccc21 8430125 KDZFHYXNIDAQLX-MFOYZWKCSA-N 479.400 2.586 0 40 JFAB Cn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 9056825 SWGAPMPOBAEXGW-UHFFFAOYSA-N 471.608 2.921 0 40 JFAB COc1ccccc1N1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)Nc2cc(OC)c(OC)c(OC)c2)[C@H]3C1=O 9183642 XBRPBPYANVCKKZ-OEZVOZRXSA-N 466.490 2.646 0 40 JFAB CCc1ccccc1NC(=O)Cn1c(=O)n(CC2CCC(C(=O)NC)CC2)c(=O)c2sccc21 9320972 AHHBJPDUKQLEOL-UHFFFAOYSA-N 482.606 2.978 0 40 JFAB Cc1ccc(CN2CCCN(S(=O)(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)cc1 9455804 CCDTWEJVWQTQTL-UHFFFAOYSA-N 477.652 2.676 0 40 JFAB C[C@H](Sc1ccc(S(=O)(=O)N2CCOCC2)cn1)C(=O)N[C@@H]1CCCc2ccccc21 10035694 XMZBZNZLCASKDH-OXJNMPFZSA-N 461.609 2.777 0 40 JFAB COC(=O)C1=C(C(=O)c2ccc(Br)cc2)[C@H](c2cccc(F)c2)n2nnnc2N1 10231999 OYAHKIRRENDRNR-INIZCTEOSA-N 458.247 2.900 0 40 JFAB O=C(CN1CCN(S(=O)(=O)c2cccs2)CC1)N(Cc1ccccc1)Cc1ccco1 12908813 IXFOWOGPZXXNST-UHFFFAOYSA-N 459.593 2.876 0 40 JFAB Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 12988571 ZTMUZPKUVZPZSK-UHFFFAOYSA-N 460.506 2.914 0 40 JFAB CCOC(=O)[C@H]1CCCN(C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)C1 13010630 YNQJTQPPUFQSEE-NRFANRHFSA-N 456.564 2.849 0 40 JFAB CCN(CC(=O)Nc1c(F)cccc1F)C(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)CC 13015736 SKKSDRJLSUFQMG-IBGZPJMESA-N 465.522 2.528 0 40 JFAB O=C(Cn1cnc2sc3c(c2c1=O)CCC3)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 13070923 FCHVJUIZZHRLCE-UHFFFAOYSA-N 472.592 2.760 0 40 JFAB CC(C)Cn1cnc2c1c(=O)n(CC(=O)OCc1cccc(F)c1)c(=O)n2Cc1ccccc1 13095323 VLMBYSRUJWKZKF-UHFFFAOYSA-N 464.497 2.947 0 40 JFAB COc1ccccc1N1CCN(C(=O)[C@@H](CCSC)NC(=O)COc2ccccc2)CC1 13148436 ZMGHTXYTRIRHAR-HXUWFJFHSA-N 457.596 2.661 0 40 JFAB CCCc1cc(=O)oc2cc(OCC(=O)N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)ccc12 13607589 PKBKDBRUTMFXFA-DEOSSOPVSA-N 492.528 2.635 0 40 JFAB CC[C@@H](C(=O)Nc1ccccc1C(=O)NCCOC)N(c1ccc(Cl)cc1)S(C)(=O)=O 13686328 OPNAGICTAZDFFF-IBGZPJMESA-N 467.975 2.900 0 40 JFAB CCCCOc1ccc(/C=c2\sc3nc(=O)c(Cc4ccc(F)cc4)nn3c2=O)cc1OC 13779303 ALWOQMQHFCOHRX-STZFKDTASA-N 467.522 2.976 0 40 JFAB COc1ccc(C)cc1NC(=O)Cn1c(=O)cnc2cc(S(=O)(=O)N3CCCCC3)ccc21 15829657 XEBPUDYDHKFIFN-UHFFFAOYSA-N 470.551 2.527 0 40 JFAB CCOC(=O)c1cccc(NC(=O)[C@@H]2[C@@H]3C=C[C@@]4(O3)[C@H]2C(=O)N2[C@H](c3ccco3)CC(=O)[C@H](C)[C@H]24)c1 15894320 NSUJNRIEBKWESB-JDSJMVMISA-N 490.512 2.896 0 40 JFAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1 16637974 YMUQRKUVJHYKEZ-UHFFFAOYSA-N 466.563 2.878 0 40 JFAB CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)NCCCN2CCOCC2)cc1 19929032 SKQDFQRWEDNUPW-UHFFFAOYSA-N 466.003 2.758 0 40 JFAB O=C(Cc1cnc(-c2ccc(Cl)cc2)[nH]c1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 19937682 CKTOEUVKXCYGOB-UHFFFAOYSA-N 466.925 2.706 0 40 JFAB Cc1cc(C(=O)COC(=O)CCC(=O)N2CCC(c3ccccc3)=N2)c(C)n1[C@H]1CCS(=O)(=O)C1 21867878 FMILKIQKXOGPNU-FQEVSTJZSA-N 499.589 2.607 0 40 JFAB O=C(CN1CCN(Cc2ccccn2)CC1)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2 22012176 SBVSTNFQJLSUNV-UHFFFAOYSA-N 473.533 2.819 0 40 JFAB Cc1nn(-c2ccccc2)nc1C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1 22614408 CJOOUFDLBCJJKA-UHFFFAOYSA-N 471.399 2.971 0 40 JFAB O=C(CN1C(=O)NC2(CCCCCCC2)C1=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 23732813 WVNPNTOUALBCSH-UHFFFAOYSA-N 476.599 2.835 0 40 JFAB COc1cc(OC)c(C2=CCN(C(=O)CN3C(=O)N[C@@]4(CCc5ccccc54)C3=O)CC2)c(OC)c1 24826892 BXJHZHADXUAJEM-HHHXNRCGSA-N 491.544 2.722 0 40 JFAB CC(C)(C)OC(=O)N1CCN([C@@H](C(=O)O)c2c[nH]c3cc(NC(=O)CCC(=O)O)ccc23)CC1 31818509 PYQPXPNWLAMELK-HXUWFJFHSA-N 474.514 2.650 0 40 JFAB C[C@H](OC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)C(=O)N[C@@H]1CCCC[C@H]1C 36416323 DRFBXFKDWCWREY-ZRGWGRIASA-N 472.991 2.601 0 40 JFAB O=C(Nc1ncccc1O)c1cc(=O)[nH]c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc12 36619899 ALYHYDCFZNHHAO-UHFFFAOYSA-N 454.439 2.821 0 40 JFAB NC(=O)Cn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1cccs1 40039739 WXKGCEXORURXCP-UHFFFAOYSA-N 452.359 2.985 0 40 JFAB CC(=O)Nc1ccc2c(COC(=O)c3ccc4c(c3)C[C@H](C)N4S(C)(=O)=O)cc(=O)oc2c1 57717684 SXSSZMQSMPTRAM-ZDUSSCGKSA-N 470.503 2.819 0 40 JFAB O=C(NCc1ccc(C(=O)N2CCCCC2)cc1)C(=O)Nc1cc(Cl)ccc1-n1cncn1 58245695 IUJBXCMQEOMWLC-UHFFFAOYSA-N 466.929 2.802 0 40 JFAB NC(=O)c1c(NC(=O)CN2CCC[C@H](CN3CCN(c4ccccn4)CC3)C2)sc2c1CCCC2 62588285 LEZWSUBLMRLIQW-LJQANCHMSA-N 496.681 2.594 0 40 JFAB COc1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)cc2)cc1 95480309 YWNWTDMRQOQOQJ-RDPSFJRHSA-N 458.580 2.941 0 40 JFAB COc1ccc(CNC(=O)[C@@H]2[C@@H]3C(=O)N(CCC(C)C)[C@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@@]2(C)O4)cc1 100432080 LXOPWKWDGZDGIV-VITJCVKKSA-N 497.636 2.813 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 222629110 QJTLEJHVQJXWNP-INIZCTEOSA-N 467.538 2.674 0 40 JFAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCSc3nc(C)n[nH]3)cc2)cc1 222704419 LDPHNIJVZMXAAD-UHFFFAOYSA-N 491.595 2.600 0 40 JFAB C[C@H](C(=O)NCc1ccncc1)N(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O 222707818 HPINZIQGTDWGQK-OAQYLSRUSA-N 494.617 2.577 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 222864712 IDFKMKGEGMZIHY-LJQANCHMSA-N 475.611 2.713 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1C)S(C)(=O)=O 223120251 WKRZGXZIMHGNNL-IBGZPJMESA-N 466.003 2.968 0 40 JFAB COc1ccc(S(=O)(=O)NCc2cccc(C(F)(F)F)c2)cc1C(=O)N1CCOCC1 223372256 WRHYNMDNQCSENY-UHFFFAOYSA-N 458.458 2.665 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 223652883 MHEUNXYHEARNSG-QGZVFWFLSA-N 466.003 2.968 0 40 JFAB CN(Cc1nc(-c2ccccc2Cl)no1)C(=O)CN(Cc1ccccc1F)S(C)(=O)=O 224186170 ABHVUADBDZJBHH-UHFFFAOYSA-N 466.922 2.949 0 40 JFAB O=C(COc1ccc2c(c1)CCCC2)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224343518 RMNXGSNYUORKDN-UHFFFAOYSA-N 458.580 2.924 0 40 JFAB Cc1cc(C)c(N(CC(=O)NCc2ccc(CN3CCOCC3)cc2)S(C)(=O)=O)c(C)c1 224569089 KXPSCPODZFMHJS-UHFFFAOYSA-N 459.612 2.526 0 40 JFAB COc1ccc(CCNC(=O)[C@@H]2CN(C)C[C@@H]2c2ccc(CNC3CCNCC3)cc2)cc1 257344515 ZXRFKIPWGYLZJA-CLJLJLNGSA-N 450.627 2.541 0 40 JFAB COc1ccccc1N(CC(=O)N(Cc1cccc(C)c1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O 260761359 TZSWBRKLBFRBGJ-LJQANCHMSA-N 475.611 2.712 0 40 JFAB CN(c1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c1)S(C)(=O)=O 260890457 DIEZCNAKBKPECY-HNNXBMFYSA-N 486.015 2.775 0 40 JFAB CC(=O)N1CCN(CC2(O)CCN(c3ccccc3C)CC2)C[C@](O)(COc2ccc(C)cc2)C1 585282048 GNTLBQSACNXXGL-MUUNZHRXSA-N 481.637 2.609 0 40 JFAB CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)CCn3ccnc3)CCO2)C1=O 643557903 ZMMNRZGYOPFCQK-VWLOTQADSA-N 454.571 2.525 0 40 JFAB Cc1nccc(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@@H](C(C)C)NC(=O)C2)n1 643559392 UTIUNTSDMBYNDH-FQEVSTJZSA-N 487.988 2.624 0 40 JFAB O=C1CN(C(=O)c2cccc(NC(=O)[C@H]3CC[C@H](CN4Cc5ccccc5C4=O)CC3)c2)CCN1 1565524425 GUZAZXXYSYITLD-WGSAOQKQSA-N 474.561 2.660 0 40 JFAB C[C@@H](c1cc2cc(-c3cnn(C)c3)cnc2cc1F)n1nnc2ncc(-c3cnn(CCO)c3)nc21 1569989241 VLBZFDFQVGAJSP-AWEZNQCLSA-N 484.499 2.774 0 40 JFAB O=C(CNS(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 2659955 VIYSPRRRAMLICV-UHFFFAOYSA-N 486.984 2.514 0 40 JFAB Cc1onc(-c2ccccc2)c1C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 2662549 UVTCWXAHSUAYJB-UHFFFAOYSA-N 469.519 2.568 0 40 JFAB Cn1c(SCC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)nnc1-c1ccc(Cl)cc1 2665101 WVVHETIYHPETTI-UHFFFAOYSA-N 496.980 2.601 0 40 JFAB O=S(=O)(c1cccc(-c2nnc(SC[C@@H]3COc4ccccc4O3)o2)c1)N1CCOCC1 3345770 BJTVUTCGPUNMLC-INIZCTEOSA-N 475.548 2.690 0 40 JFAB CCC[C@@H](C(=O)NCCC(C)C)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(OC)c(OC)c1 6501165 GUIODAYLINWJQD-HNNXBMFYSA-N 491.614 2.819 0 40 JFAB Cc1ccnc(SCc2cc(=O)c(OC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)co2)n1 8860123 VNAGWMZGRMLBTF-UHFFFAOYSA-N 461.521 2.500 0 40 JFAB CNC(=O)C1CCC(Cn2c(=O)c3sccc3n(CC(=O)NCCCc3ccccc3)c2=O)CC1 9320974 ZXKOQGWEVYQYAZ-UHFFFAOYSA-N 496.633 2.526 0 40 JFAB O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C(=O)N1CCc1ccccc1 9348796 YTUIYBXIVNHRGJ-CMCWBKRRSA-N 480.362 2.918 0 40 JFAB Cc1cc2cc(CCNC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)c(=O)[nH]c2cc1C 9428149 HSUSFCCXSLOKOO-UHFFFAOYSA-N 453.564 2.902 0 40 JFAB Cn1cnnc1SCC(=O)Nc1ccc(C(=O)N2CCC(C(=O)N3CCCCCC3)CC2)cc1 9498317 UZZYMTLLJJPLLU-UHFFFAOYSA-N 484.626 2.801 0 40 JFAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCn3nnc4ccccc4c3=O)o2)c1 9583116 LXPVRDPWZPVILP-UHFFFAOYSA-N 472.552 2.622 0 40 JFAB COc1ccc(-n2c(SCC(=O)Nc3nnc(C)s3)nc3c(c2=O)SCC3)cc1OC 9603115 MBVYNEKXTWVOLH-UHFFFAOYSA-N 477.593 2.789 0 40 JFAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(S(=O)(=O)N(C)C)c3)cc2)cc1 9670152 RRXOTQNVYTYVBA-UHFFFAOYSA-N 489.575 2.999 0 40 JFAB COc1ccc(CNC(=O)c2cc(C3CC3)nc3c2c(C)nn3[C@H]2CCS(=O)(=O)C2)cc1 9712129 QZBLRPYGPQLUTO-KRWDZBQOSA-N 454.552 2.915 0 40 JFAB COc1ccccc1NC(=O)Cn1c(=O)n(Cc2ccccc2Cl)c(=O)c2cccnc21 9830940 NNIDRIGGSIKFAH-UHFFFAOYSA-N 450.882 2.907 0 40 JFAB Cc1c(C(=O)O)sc(S(=O)(=O)N2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)c1C(=O)O 9877530 CTHHDCQEKALUNC-UHFFFAOYSA-N 494.591 2.897 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)O[C@@H](C)C(=O)NCc1ccc2c(c1)OCO2 11475770 FFURGDAGHSVWEH-KRWDZBQOSA-N 488.562 2.760 0 40 JFAB COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1ccc(C)c(Br)c1 11858338 NMHYRPWRXCMDGV-UHFFFAOYSA-N 489.369 2.633 0 40 JFAB CCn1c(Cc2ccccc2)nnc1SCC(=O)N(Cc1ccco1)[C@H]1CCS(=O)(=O)C1 11971760 JQIFYFGCANQFFJ-SFHVURJKSA-N 474.608 2.790 0 40 JFAB COc1cc(NS(=O)(=O)c2ccc([C@H]3CNC(=O)C3)cc2)ccc1NC(=O)c1ccco1 12418973 YDWOQBDKNKMBOD-OAHLLOKOSA-N 455.492 2.945 0 40 JFAB COc1cc(NS(=O)(=O)c2cc3c(cc2C)OCC(=O)N3)ccc1NC(=O)c1ccco1 12446834 PHKOVDYXFGCKEU-UHFFFAOYSA-N 457.464 2.981 0 40 JFAB COc1ccc(C(=O)NCc2ccccc2CS(=O)(=O)N2CCOCC2)cc1Br 12627090 JLBIBKAJTDLJTL-UHFFFAOYSA-N 483.384 2.550 0 40 JFAB O=C(c1ccc(Cl)cc1)N1CCC[C@H](C(=O)N2C[C@H](C(=O)N3CCOCC3)Oc3ccccc32)C1 12879975 FWTULQDFKQPJLU-WMZHIEFXSA-N 497.979 2.845 0 40 JFAB C[C@H](OC(=O)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)C(=O)NC12CC3CC(CC(C3)C1)C2 12975604 HFGDIJCAYRPFJX-IRARDKJISA-N 499.633 2.864 0 40 JFAB COc1ccc(C[C@H](NC(C)=O)C(=O)NC2CCN(C(=O)Nc3cccc(C)c3)CC2)c(OC)c1 13085344 PTBKOFQBQUTVQI-QHCPKHFHSA-N 482.581 2.872 0 40 JFAB Cc1cc(C)cc(-n2nnnc2SCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1 13399778 NEJRMPZEJZOQGD-IBGZPJMESA-N 450.524 2.665 0 40 JFAB COc1ccc(CCNC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(F)ccc3OC)C2)cc1OC 13580568 HAYDXBCMZJIVNF-KRWDZBQOSA-N 480.558 2.611 0 40 JFAB O=C(Cc1n[nH]c(=O)c2ccccc12)NCC(=O)N1CCC(c2nc3ccccc3s2)CC1 13655396 ALDRSFGZGGJYQN-UHFFFAOYSA-N 461.547 2.598 0 40 JFAB C[C@@H](Sc1nnc(C2CC2)n1Cc1ccccc1)C(=O)Nc1cccc(S(N)(=O)=O)c1 14129117 XJRHYKCLDXDOLK-CQSZACIVSA-N 457.581 2.971 0 40 JFAB CCOc1ccc(-n2c(SCc3nc(N)nc(N)n3)nnc2-c2cccc(OC)c2)cc1 17711346 KMZGMOPWARWQNP-UHFFFAOYSA-N 450.528 2.983 0 40 JFAB Cc1ccc2cc(CN(CCCN3CCOCC3)C(=S)NC[C@H]3CCCO3)c(=O)[nH]c2c1C 19823504 AIXSJNQFLOJKQJ-JOCHJYFZSA-N 472.655 2.723 0 40 JFAB CCC[C@@]1(C(=O)OC)N[C@@H](c2ccc(OC)cc2OC)[C@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]21 20150830 QDNNJANLDZUYRT-OYSWMMLKSA-N 496.516 2.595 0 40 JFAB C[C@@H](NC(=O)CN(c1cccc2ccccc12)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 22340339 RIPPPBQPKRWAPY-MRXNPFEDSA-N 460.577 2.887 0 40 JFAB O=C(CSc1nc(=O)n(CCN2CCOCC2)c2c1CCC2)Nc1cccc(C(F)(F)F)c1 22908831 AVXMZLXKSFJMNE-UHFFFAOYSA-N 482.528 2.814 0 40 JFAB CCOc1ccc2oc(C(=O)N(CCOC)c3c(N)n(CC(C)C)c(=O)[nH]c3=O)c(C)c2c1 24015286 VUYCPCKXMGFISB-UHFFFAOYSA-N 458.515 2.521 0 40 JFAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2cc(Cl)ccc2N2CCN(C)CC2)C1=O 24023651 JPTCHOIHHPQXDM-DEOSSOPVSA-N 469.973 2.888 0 40 JFAB COc1ccc(CN(C(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)C2CC2)cc1 24835976 COBQSFXBRJQEKX-UHFFFAOYSA-N 450.582 2.511 0 40 JFAB O=C(c1ccc(Cl)cc1N1CCCC1=O)N1CCN(S(=O)(=O)c2cccs2)CC1 30915039 LTBWQSKBWHWCAQ-UHFFFAOYSA-N 453.973 2.675 0 40 JFAB CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1 32579358 BPLRZLBQSARMCJ-UHFFFAOYSA-N 475.596 2.872 0 40 JFAB COc1ccccc1NC(=O)Cn1c(=O)nc(-c2ccco2)c2nc(N3CCOCC3)sc21 32615716 BHXDTQNURGDKIO-UHFFFAOYSA-N 467.507 2.597 0 40 JFAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CNc1cc(Cl)ccc1N1CCOCC1)n2CC 32753320 GKAYINSKBLAAMW-UHFFFAOYSA-N 460.966 2.808 0 40 JFAB Cn1c(=O)oc2cc(S(=O)(=O)NC[C@H](c3ccccc3)S(=O)(=O)c3cccs3)ccc21 33326467 DXIZXXZJEIXCDV-GOSISDBHSA-N 478.573 2.687 0 40 JFAB COc1cc(NC(=O)C(=O)N[C@H](C)CCc2ccccc2)ccc1N1CCCCS1(=O)=O 40288559 XRYJNNOCOOSPBT-QGZVFWFLSA-N 459.568 2.701 0 40 JFAB Cc1cc(C)c(S(=O)(=O)NC2CCN(Cc3ccccc3)CC2)c(C)c1NS(C)(=O)=O 44980827 PEGCCEUWMKWNBR-UHFFFAOYSA-N 465.641 2.926 0 40 JFAB CCOc1ccc(C[C@@H](CNC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)C(=O)OC)cc1 48302435 QWPQGVYDNBEASD-INIZCTEOSA-N 482.986 2.751 0 40 JFAB COc1ccc([C@@H]2CC(=O)Nc3c(C(=O)O)cn(-c4cccc(F)c4)c32)cc1OCC(N)=O 49547490 AMWZCEGXOOKONW-HNNXBMFYSA-N 453.426 2.661 0 40 JFAB CCOC(=O)c1c(C)[nH]c(C(=O)CN2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)c1C 89984764 FSXAASHLBIHILU-UHFFFAOYSA-N 475.611 2.923 0 40 JFAB Cn1c(=O)n(C)c2cc([C@@H]3SCC(=O)Nc4c3c(O)nn4[C@@H]3CCOC(C)(C)C3)ccc21 96117852 PXJAFPWXAMQDIR-ACJLOTCBSA-N 457.556 2.684 0 40 JFAB O=S(=O)(NC[C@]1(COc2ccc(C(F)(F)F)cn2)C[C@H](O)[C@H](O)C1)c1ccc(Cl)cc1 107430259 DRZTWWDSDLPKCC-ALXJQNPVSA-N 480.892 2.613 0 40 JFAB biogenic,in-vitro Cc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)NCCSc3ncn[nH]3)cc2)c1 222687268 LJYFWUUTDSZNNU-UHFFFAOYSA-N 461.569 2.510 0 40 JFAB CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 222917765 SGVLJXCNUSOKOH-NRFANRHFSA-N 477.602 2.966 0 40 JFAB COc1ccc(CN(C(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)[C@@H](C)C(=O)NC2CCCC2)cc1 224068502 PLXHTLUCWPQSRU-OFAXGOBFSA-N 481.593 2.812 0 40 JFAB Cn1c(=O)sc2cc(NC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3Cl)ccc21 225041771 JYEDCKFAVWVDQE-UHFFFAOYSA-N 467.956 2.527 0 40 JFAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225192553 CXUNOSFTNYNODH-RLLQIKCJSA-N 457.546 2.800 0 40 JFAB O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)cc1)NCCSc1ncn[nH]1 226018398 FGVQCHFMDNBXEI-UHFFFAOYSA-N 483.978 2.697 0 40 JFAB CCOC(=O)Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc(OC)ccc3OC)CC2)cc1 226078589 XCSMBXKUPMZNCQ-UHFFFAOYSA-N 490.578 2.849 0 40 JFAB CC(=O)N1[C@@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2C(=O)CNC(=O)c1cncc(O)c1 257281036 ONJKLKCTIBJECL-RTCYWULBSA-N 476.577 2.519 0 40 JFAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCN2CCOCC2)c2cc(Cl)ccc2C)cc1 408628106 UDFGVBRENMIEIS-UHFFFAOYSA-N 466.003 2.601 0 40 JFAB Cc1cc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3C)C2)ccc1Br 408655147 KZNJKMOXQBQMKN-HNNXBMFYSA-N 488.338 2.741 0 40 JFAB O=C(O)c1ccc(COc2ccc(/C=C3/SC(=O)N(CC(=O)N4CCOCC4)C3=O)cc2)cc1 409137577 YHVWMYNJAHDOAI-DEDYPNTBSA-N 482.514 2.859 0 40 JFAB COC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)cc1 409163452 RTOAQZPTYVFSOJ-WQRHYEAKSA-N 456.476 2.922 0 40 JFAB CN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)CCCn3cccn3)CCO2)C1=O 643555585 BYXKPIXQWIVWDX-VWLOTQADSA-N 454.571 2.525 0 40 JFAB O=C(C[C@@H]1CCN2C[C@@H]1C=CCOc1ccccc1CN(C1CCOCC1)CC2=O)NC1CC1 958317866 URBFORSHFTYPKZ-SFTDATJTSA-N 467.610 2.750 0 40 JFAB CN1CCCCCCOc2ccccc2C(=O)N[C@H](C(=O)NCCc2ccccc2)CC1=O 1615154367 FPNIEICBUCWIDX-QFIPXVFZSA-N 451.567 2.945 0 40 JFAB Cc1ccsc1S(=O)(=O)N1CCC2(CC1)CC[C@@]1(C(=O)N3CCCC3)CN(C)C[C@@H]21 2055796008 JPEOQHCRVQXKML-PGRDOPGGSA-N 451.658 2.792 0 40 JFAB COc1cccc(-c2nnc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)n2Cc2ccco2)c1 2442161 XOLMGCOHPVELKX-UHFFFAOYSA-N 499.574 2.973 0 40 JFAB CC(=O)c1cc(Br)ccc1OCC(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 8752750 KCWICEDDDDPSCU-UHFFFAOYSA-N 455.330 2.920 0 40 JFAB O=C(COC(=O)c1ccc2c(c1)OCCO2)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl 8882166 IJXUFXHPMCYIIL-UHFFFAOYSA-N 480.926 2.691 0 40 JFAB Cc1cc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3c4ccccc4C[C@H]3C)c2)no1 9128330 NUOMUYJZKDMCIJ-CQSZACIVSA-N 455.492 2.918 0 40 JFAB Cc1ccsc1Cn1nccc1NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCOCC1 9379069 QMDFOTLADVXFHH-UHFFFAOYSA-N 489.623 2.641 0 40 JFAB COCCN(C(=O)c1ccc(-n2nc(C)c(Cl)c2C)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 9818267 IUUKTJAIPZOBEJ-UHFFFAOYSA-N 488.976 2.524 0 40 JFAB COc1ccc(-n2nnc3c(N4CCN(C(=O)c5ccc(Br)o5)CC4)ncnc32)cc1 9850365 LHGXCWCJCGCXQW-UHFFFAOYSA-N 484.314 2.537 0 40 JFAB COc1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)S(C)(=O)=O)c1 10034913 UMDZDAHYSSWTLV-UHFFFAOYSA-N 495.623 2.665 0 40 JFAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)CC1 10217618 UNFKOZHUHGODHL-UHFFFAOYSA-N 493.969 2.614 0 40 JFAB Cc1ccc(-c2nnc(SCC(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)n2C)cc1 10264414 FBBNWSCUQFXZAY-UHFFFAOYSA-N 487.607 2.542 0 40 JFAB CCN1C[C@H](CN(C)C(=O)c2ccccc2SC[C@@]2(C)NC(=O)NC2=O)Oc2ccccc21 12522184 UQRLGQALGZWJFD-UPCLLVRISA-N 468.579 2.736 0 40 JFAB CN(C)S(=O)(=O)c1ccc2oc(SCC(=O)Nc3ccc(N4CCCC4=O)cc3)nc2c1 12600932 VVCPOHWOFJNHDK-UHFFFAOYSA-N 474.564 2.936 0 40 JFAB CC[C@H](C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(=O)NCCOC 12887698 YFBJUDWSYFDFDE-VYRLLOQTSA-N 488.588 2.931 0 40 JFAB biogenic CCOc1ccc(CCNC(=O)CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)cc1OCC 12905728 TYYUPWIPDTZMLW-AREMUKBSSA-N 465.550 2.926 0 40 JFAB CCOc1ccc(CCNC(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)cc1OCC 12905731 TYYUPWIPDTZMLW-SANMLTNESA-N 465.550 2.926 0 40 JFAB CCOC(=O)c1sc2nc(CSc3ccccc3)nc(N3C[C@@H](O)C[C@@H]3C(N)=O)c2c1C 12916858 JYIQFYQGAVBOOH-DZGCQCFKSA-N 472.592 2.894 0 40 JFAB CN(C)S(=O)(=O)c1ccc(OCCSc2nnc(-c3cccs3)n2CCC(=O)O)cc1 12978219 FKMLSRDLBFEDRZ-UHFFFAOYSA-N 482.609 2.903 0 40 JFAB COc1cc2c(cc1OC)CN(C(=O)c1ccc(Cl)c(S(=O)(=O)NC3CC3)c1)CC2 13164515 HFOFIXVXXWDCEI-UHFFFAOYSA-N 450.944 2.996 0 40 JFAB CCOC(=O)CC(=O)N1CCC(c2nc(=O)c3nnn(Cc4ccc(C(C)(C)C)cc4)c3[nH]2)CC1 13565524 MZMZTAMQPZPXTD-UHFFFAOYSA-N 480.569 2.520 0 40 JFAB Cc1ccc(-c2csc3ncn(CC(=O)N4C[C@H](C(N)=O)Oc5ccccc54)c(=O)c23)cc1 14067430 AWBZDWNTNYJBPD-LJQANCHMSA-N 460.515 2.713 0 40 JFAB Cc1cc(=O)oc2cc(NC(=O)[C@@H]3CCCN(C4=NS(=O)(=O)c5ccccc54)C3)ccc12 14752020 DIQXRZMXXPICNS-OAHLLOKOSA-N 451.504 2.901 0 40 JFAB Cc1ccc(N(Cc2nnc(SCC(=O)Nc3ncc(C)s3)n2C)S(C)(=O)=O)cc1 15019691 OEFJUYHAKQAOOK-UHFFFAOYSA-N 466.614 2.585 0 40 JFAB CCOC(=O)c1c(NC(=O)Cc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)sc(C)c1C 16006806 YXCZEMVNHYLGID-UHFFFAOYSA-N 496.607 2.752 0 40 JFAB C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)N(C)Cc1nc(=O)c2ccccc2[nH]1 16044702 WDGPSZNOIBLUAY-KRWDZBQOSA-N 483.594 2.557 0 40 JFAB Cc1ccc(-c2cc(C(=O)NC[C@H]3CCCO3)c3c(C)nn([C@H]4CCS(=O)(=O)C4)c3n2)cc1 17051368 IHLQTPZNRPZGIR-RBUKOAKNSA-N 468.579 2.984 0 40 JFAB CCOc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)c2ccc(OC)cc2)cc1 17315251 VIDPEYWLLPPWIO-UHFFFAOYSA-N 493.545 2.617 0 40 JFAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCc3cc(-c4ccccc4)on3)c2)CC1 18970552 NEAQVYSOOXLLKY-UHFFFAOYSA-N 469.519 2.551 0 40 JFAB CC(=O)N1CCc2cc(S(=O)(=O)Nc3ccc4c(c3)N(C(=O)c3cccnc3)CC4)ccc21 19819364 CQWXJRMFIOAARA-UHFFFAOYSA-N 462.531 2.994 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)N(C)C)cc1 19867455 XJIQVZVULUTDKO-UHFFFAOYSA-N 496.655 2.585 0 40 JFAB CCCN1C(=O)[C@](NS(=O)(=O)c2ccc(NC(C)=O)cc2)(C(F)(F)F)N=C1c1ccccc1 19939536 KFGGVGIVVMEEIB-FQEVSTJZSA-N 482.484 2.881 0 40 JFAB Cc1ccccc1N(CC(=O)N1CCN(CCOc2ccc(Cl)cc2)CC1)S(C)(=O)=O 21925923 WLJIRJUOCZDDJB-UHFFFAOYSA-N 466.003 2.638 0 40 JFAB CN(Cc1c(F)cccc1Cl)C(=O)CN1C(=O)N[C@](C)(c2ccc3c(c2)OCCO3)C1=O 22619995 RXQOBFCNNVZKSA-JOCHJYFZSA-N 461.877 2.676 0 40 JFAB Cc1ccc(C)c(OCCC(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2C)c1 23078602 UZAOGJNPZPXWLH-UHFFFAOYSA-N 490.578 2.584 0 40 JFAB COc1ccc(-c2nnc3sc(SCC(=O)Nc4ccc(OC)cc4OC)nn3c2=O)cc1 27546525 AMYJRKGXVOEGLU-UHFFFAOYSA-N 485.547 2.970 0 40 JFAB CC1=C[C@@H](CNC(=O)COc2ccccc2)[C@H](C(C)C)C[C@H]1CC(=O)NCCN1CCOCC1 30880054 UHLZZXPCXBEOJE-LSQMVHIFSA-N 471.642 2.875 0 40 JFAB biogenic,in-vitro CN1CCN(CCCCNC(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)CC1 31151863 CXAUBCZLGSOUHN-UHFFFAOYSA-N 462.948 2.613 0 40 JFAB CCOC(=O)C1=C(COCCOCCN)NC(C)=C(C(=O)OC)[C@@H]1c1cccc(Cl)c1Cl 31418148 VLTBMBOHGZAWIT-SFHVURJKSA-N 487.380 2.936 0 40 JFAB in-man Cc1nn(C)c2nc(-c3ccco3)cc(C(=O)OCc3cccc(S(=O)(=O)N4CCOCC4)c3)c12 32900179 OABLJLWTYSIPQP-UHFFFAOYSA-N 496.545 2.915 0 40 JFAB O=c1cc(N2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)nc2sc(-c3ccccc3)nn12 32996215 ZUEPXSSBPAYQDB-UHFFFAOYSA-N 489.529 2.607 0 40 JFAB O=C(CCS(=O)(=O)c1ccccc1)N1CCN(C2=NN=C(c3ccccc3)CS2)CC1 38489228 ODYYYAUFSMXQQT-UHFFFAOYSA-N 456.593 2.502 0 40 JFAB COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)[C@H](C)N(c1cc(C)ccc1C)S(C)(=O)=O 38754765 DVLFLWIHNISXNJ-KRWDZBQOSA-N 497.639 2.792 0 40 JFAB Cc1ccccc1Cn1c(CN2CCN(c3cccc(Cl)c3)CC2)nc2c1c(=O)n(C)c(=O)n2C 57122074 DTEVPKWIDXQRMH-UHFFFAOYSA-N 493.011 2.766 0 40 JFAB CC[C@H](C)C(=O)N1CSC[C@@H]1C(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCCCC2)c1 58394342 YJRXQRGBYBJROX-DOTOQJQBSA-N 469.629 2.756 0 40 JFAB CCOc1cc(CNc2cnn(CC(=O)N(C)C)c2)ccc1OCC(=O)Nc1ccccc1 95348571 NWFHFGIDAAVTCZ-UHFFFAOYSA-N 451.527 3.000 0 40 JFAB COC(=O)CN(Cc1ccc(F)c(F)c1)C(=O)Cn1cnc2ccc(Br)cc2c1=O 95394050 WWNDLKBTKRYWCP-UHFFFAOYSA-N 480.265 2.639 0 40 JFAB CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1 100203987 UKUSYJSWBBJTPI-PBQROFAYSA-N 479.920 2.948 0 40 JFAB COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)Nc3ccc(OC)c(OC)c3)CC2)c1 107580435 ZRNVUHZIGMKFKC-UHFFFAOYSA-N 464.540 2.760 0 40 JFAB Cc1cccc(CN(C(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)[C@@H](C)C(=O)NC(C)(C)C)c1 222738474 CEMULSYTTLXJFI-SESVDKBCSA-N 453.583 2.968 0 40 JFAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 222965368 YITNGJXQEVDJPR-GOSISDBHSA-N 463.575 2.925 0 40 JFAB Cc1nccn1-c1ccc(CNC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1 224143293 WFINJVLPNSZHGE-UHFFFAOYSA-N 484.578 2.815 0 40 JFAB COC(=O)CSc1nnc(NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccccc2)s1 224713966 BBWWUIGMXOVOEV-UHFFFAOYSA-N 492.604 2.946 0 40 JFAB Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)NCc2nc(-c3ccccc3)no2)s1 225308215 WBUYEOWYTZPVQJ-UHFFFAOYSA-N 456.509 2.627 0 40 JFAB COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(C)c2)ccc1NS(C)(=O)=O 225441006 IWHDDZRQVUISBN-WOJBJXKFSA-N 457.581 2.977 0 40 JFAB Cc1ccccc1CN(C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C 225483961 YCRXVPSTJOQWBW-SFHVURJKSA-N 463.575 2.842 0 40 JFAB CN(Cc1nc(-c2ccccc2)no1)C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 225541873 NZAFNOXOJZSQOZ-QGZVFWFLSA-N 458.515 2.935 0 40 JFAB COc1ccccc1N(CCCC(=O)NCc1ccc(CN2CCCC2=O)cc1)S(C)(=O)=O 225677509 ZOVXDKHDJLHBFI-UHFFFAOYSA-N 473.595 2.680 0 40 JFAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 225706559 CLJHCHLCOXAYCY-QFIPXVFZSA-N 475.611 2.793 0 40 JFAB O=C1COCC(=O)N1CC(=O)N1CCCC[C@H]1c1n[nH]cc1-c1ccc(C(F)(F)F)cc1 257223593 DYASRPIAXWVNOI-INIZCTEOSA-N 450.417 2.535 0 40 JFAB COc1ccc(N([C@@H](C)C(=O)N[C@H](C)c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1OC 260840522 WCVSBMMUPNYQAX-CABCVRRESA-N 464.540 2.507 0 40 JFAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCOCC2)Cc2ccc(Cl)cc2)cc1 408617423 CGOHVECQPWSNDE-UHFFFAOYSA-N 480.030 2.678 0 40 JFAB COCCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 408629709 GQQXHBXKPMCMJX-UHFFFAOYSA-N 483.974 2.520 0 40 JFAB COc1ccc(CC(=O)Oc2ccc(C(=O)COC(=O)[C@H]3[C@H]4C(=O)O[C@H]5C[C@H]3C[C@@H]54)cc2)cc1 408652523 DFYFLLVAFOPRGM-CQAAURMQSA-N 464.470 2.767 0 40 JFAB COc1cccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(C(=O)OC(C)C)cc3)C2)c1 408653602 IULZTBCNVKCQHQ-QGZVFWFLSA-N 454.479 2.795 0 40 JFAB COc1ccc(CN2CC[C@H](O)[C@@](O)(COc3ccc(F)c(C)c3)C2)cc1OCCn1ccnc1 585281472 JQFBNIHSKWMWCL-UIOOFZCWSA-N 485.556 2.795 0 40 JFAB CC(C)(C)OC(=O)NCCCCCCNc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O 1857524030 MYIJXYLTQWCASN-QGZVFWFLSA-N 472.542 2.585 0 40 JFAB O=S(=O)(c1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)C[C@H]2CCCO2)cc1)N1CCCC1 922997 ZCQXKDXPZFQPLO-HXUWFJFHSA-N 482.599 2.980 0 40 JFAB Cc1ccc(C)c2[nH]c(=O)c(CN(CCN3CCOCC3)Cc3nnnn3C3CCCCC3)cc12 926969 BWROUMGGMKBNJN-UHFFFAOYSA-N 479.629 2.971 0 40 JFAB COC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)N1CCN(C(=O)c2ccco2)CC1 1353728 YLYSSZBEAAYGEV-UHFFFAOYSA-N 478.480 2.935 0 40 JFAB CCNc1ccc(C(=O)OCC)cc1NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1 3202901 LMVJRZCKRDXQJE-UHFFFAOYSA-N 461.540 2.568 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCN(C(=O)c4ccccc4C)CC3)CC2)cc1C 3350788 DOXXXBGAJWTJDD-UHFFFAOYSA-N 483.634 2.997 0 40 JFAB Cn1c(=O)c2c(nc(NC3CCCCC3)n2CC(=O)C23CC4CC(CC(C4)C2)C3)n(C)c1=O 4004830 WJUNOUCEGRCGDV-UHFFFAOYSA-N 453.587 2.964 0 40 JFAB O=C(C1CCN(C(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)CC1)N1CCCCCC1 8727050 CXJZCXHAGNAQRT-OAQYLSRUSA-N 465.591 2.620 0 40 JFAB Cn1cnc2c1c(=O)n(CC(=O)Nc1ccccc1Sc1ccc(Cl)cc1)c(=O)n2C 8746544 DENMBIHEPSLQRZ-UHFFFAOYSA-N 455.927 2.877 0 40 JFAB CN(c1ccccc1C(=O)Nc1ccc2c(c1)n(C)c(=O)n2C)S(=O)(=O)c1ccccc1 9094909 QYCSFGMGMIUTCU-UHFFFAOYSA-N 450.520 2.954 0 40 JFAB CC[C@]1(c2ccc(OC)cc2)NC(=O)N([C@@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)C1=O 9209022 FWBIFXYUNAWETN-SSOJOUAXSA-N 466.538 2.716 0 40 JFAB O=C(NCCc1cccc(F)c1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9256984 ADKOEYBESFGLRP-UHFFFAOYSA-N 462.543 2.747 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N[C@H](c1ccc2c(c1)OCCO2)C(C)C 9461553 BSBSEYDSWINTOU-QHCPKHFHSA-N 474.579 2.914 0 40 JFAB CC(=O)c1cccc(OCC(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)c1 9613125 ZPZPZIAHNLTVQR-UHFFFAOYSA-N 488.562 2.933 0 40 JFAB Cc1ccc(NC(=O)CSc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)o2)cc1 9885113 OOMGQKFROLKFIQ-UHFFFAOYSA-N 474.564 2.797 0 40 JFAB CC(=O)c1ccc(N2CCN(C(=O)c3ccc(NC(=O)CSc4nncn4C)cc3)CC2)c(F)c1 10037408 ZNMSGLDDTPSUHR-UHFFFAOYSA-N 496.568 2.850 0 40 JFAB CCOC(=O)c1ccc2nc(CCC(=O)NC3CC(C)(C)NC(C)(C)C3)c(=O)n(CC)c2c1 10814436 DLYGHHLDCCECGL-UHFFFAOYSA-N 456.587 2.951 0 40 JFAB CNC(=O)NC(=O)[C@@H](OC(=O)CNC(=O)c1ccc(Oc2ccccc2)cc1)c1ccccc1 11520368 CZPCWMQMPDJTQG-QFIPXVFZSA-N 461.474 2.949 0 40 JFAB CC(C)CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc(C(N)=O)cc3)nnc12 12521542 VLFKRJPLMLXOOZ-UHFFFAOYSA-N 464.551 2.920 0 40 JFAB CCOc1ccc(N2C[C@H](C(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)CC2=O)cc1 12875197 MKQMKTINJNMLBG-QGZVFWFLSA-N 457.552 2.861 0 40 JFAB Cc1ccc(-c2nnn(CC(=O)Nc3ccc(C)c(S(=O)(=O)N4CCCCC4)c3)n2)cc1 12988857 OVHMJDVBCTXPKH-UHFFFAOYSA-N 454.556 2.770 0 40 JFAB Cc1ccc(-c2csc3ncn(CC(=O)N4CCN(CC(=O)NC(C)(C)C)CC4)c(=O)c23)cc1C 13010656 IMJILYHCTWNHHT-UHFFFAOYSA-N 495.649 2.801 0 40 JFAB COc1cccc(NC(=O)N2CCC(NC(=O)[C@H](Cc3ccc(C)cc3)NC(C)=O)CC2)c1 13085031 QVGQJWSEPTZWNQ-QHCPKHFHSA-N 452.555 2.864 0 40 JFAB CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1cc2cccc(C)c2[nH]c1=O)C[C@@H]1CCCO1 13495443 NTLSGMDWYIJVTL-VQTJNVASSA-N 468.558 2.518 0 40 JFAB COc1ccc(S(=O)(=O)NCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 15344525 LGLPGUPXQKQLIK-UHFFFAOYSA-N 479.602 2.907 0 40 JFAB COCCCN1C(=O)[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O 15970375 VZWNONRVGYQGSA-CQAGSAPUSA-N 492.963 2.821 0 40 JFAB biogenic COc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2cc(C)ccc2C)cc1 17026325 WYXRZPUCWVLXBX-UHFFFAOYSA-N 492.561 2.591 0 40 JFAB O=C(Cn1c(CO)cnc1SCC(=O)Nc1ccc2c(c1)OCO2)NCc1ccc(Cl)cc1 17155892 UBGWZKXZDDYHDX-UHFFFAOYSA-N 488.953 2.805 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3ccc(C(C)=O)cc3)CC2)NC(=O)N[C@@H]1c1ccc(OC)cc1 19531838 NJKFLXJXAWTQST-RUZDIDTESA-N 492.576 2.891 0 40 JFAB C[C@H](NC(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 22334774 XCIDCUWQEJWWHU-ZDUSSCGKSA-N 478.514 2.752 0 40 JFAB Cc1ccc(-c2csc(NC(=O)c3cccc(S(=O)(=O)N[C@@H]4CCS(=O)(=O)C4)c3)n2)cc1 22357332 IYAMANPFUBOPEA-QGZVFWFLSA-N 491.616 2.836 0 40 JFAB C[C@H]1CCCC[C@@]12NC(=O)N(CN1CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC1)C2=O 22788866 ZSTSYRVMAPCORH-KSFYIVLOSA-N 497.518 2.600 0 40 JFAB O=C(CSc1nc(=O)n(CCCN2CCOCC2)c2c1CCC2)Nc1nc2ccccc2s1 22909003 AHHFUGRUTQYRDA-UHFFFAOYSA-N 485.635 2.795 0 40 JFAB C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(Cc2ccccc2)CC1 22924069 ZICMYLFPBQUXCR-FQEVSTJZSA-N 456.612 2.616 0 40 JFAB COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OCc1nc(-c2ccc(Cl)cc2)no1 23847057 XPSCMKGOPUFGEY-UHFFFAOYSA-N 461.858 2.547 0 40 JFAB COc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)Nc2ccc(OC)c(Cl)c2)cc1C 28210004 FJMWGAAODBTQQZ-INIZCTEOSA-N 452.916 2.984 0 40 JFAB CN(C)S(=O)(=O)c1cccc(NC(=O)CSc2nc(O)c3cnn(-c4ccccc4)c3n2)c1 32910451 CYCUGWIOQJCHPG-UHFFFAOYSA-N 484.563 2.502 0 40 JFAB Cn1cc(C(=O)NCc2ccccc2)c(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)n1 33310027 ALYLRLIEGPHDDU-UHFFFAOYSA-N 473.986 2.514 0 40 JFAB COC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3ccc(I)cc3)cc2)C1=O 35155641 PKPMZVPWCRAUEB-LICLKQGHSA-N 492.269 2.936 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)Oc2cccc(N3C(=O)[C@@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)c2)cc1 102647626 KPZOJZKLPOJWAB-VUEDXXQZSA-N 454.504 2.948 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 222461853 DSGNFFSCYZRPSG-KRWDZBQOSA-N 466.003 2.886 0 40 JFAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 222666647 RWOFKWUGADBMKK-GOSISDBHSA-N 485.606 2.943 0 40 JFAB COCCCNC(=O)c1ccccc1NC(=O)CCCN(c1ccccc1C)S(C)(=O)=O 222786356 KUVBOPPGRUQSIJ-UHFFFAOYSA-N 461.584 2.946 0 40 JFAB CCCSc1nnc(NC(=O)[C@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)s1 222817943 SLQJFTLPLJFQLC-NSHDSACASA-N 458.587 2.605 0 40 JFAB C[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 223116361 XLYNUDNWAXDJIF-HXUWFJFHSA-N 488.654 2.674 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 224240469 PEDZLWCXBJGGPY-QFIPXVFZSA-N 475.611 2.713 0 40 JFAB CN(CC(=O)NCc1cccc(CN2CCOCC2)c1)S(=O)(=O)c1ccc2ccccc2c1 224742802 LCZGKGHMNRBVTA-UHFFFAOYSA-N 467.591 2.609 0 40 JFAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccn(C)c2)cc1NS(C)(=O)=O 225493247 DEJVAKKLQSDPQT-UXHICEINSA-N 457.581 2.977 0 40 JFAB O=C(Nc1nnc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)s1)c1ccc(Cl)cc1 225651006 DFWMKQSSJYSFJN-UHFFFAOYSA-N 477.999 2.950 0 40 JFAB Cc1ccc(S(=O)(=O)NCCNC(=O)[C@H]2CCCN(Cc3ccc(Cl)cc3)C2)cc1 225904015 CXHRLIBJAYRSPC-IBGZPJMESA-N 450.004 2.955 0 40 JFAB CC(C)N1CC(=O)N2CC[C@@H](CC(=O)NCCN3CCCC3)[C@@H](/C=C\COc3ccccc3C1)C2 253400103 KPMJOYAIKICDLL-JZODFCAHSA-N 482.669 2.912 0 40 JFAB O=C1O[C@]2(CCCN(C(=O)c3ccnc(N4CCOCC4)c3)CC2)CN1CCc1ccccc1 257206349 BCYFHBKCEFBNLK-SANMLTNESA-N 464.566 2.978 0 40 JFAB COc1ccc([C@@H]2C[C@]3(C)NC(=O)CCC[C@@H]3N2CC(=O)N2CC(=O)Nc3ccccc32)cc1 257253500 JZEFJCGGCZNIKO-MCEYFSPLSA-N 462.550 2.855 0 40 JFAB Cc1ncsc1C(=O)N1CC[C@H](Oc2ccc(F)cc2)[C@@H](CC(=O)N2CCN(C)CC2)C1 257273708 NHVBPEWIUXVLMG-PXNSSMCTSA-N 460.575 2.664 0 40 JFAB CCOc1ccc(N([C@H](C)C(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)cc1 260926614 JCEGVOJDZJMXDR-JKSUJKDBSA-N 468.597 2.521 0 40 JFAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3O)c(=O)n2[C@H]1c1cc(Cl)ccc1OC 408943673 LTMHGCFHRCYGDF-JYWRCUDFSA-N 470.934 2.776 0 40 JFAB CCCn1c(N)c(N2CCCCC2)c(=O)n(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c1=O 2627880 SWICUOABPSGJRJ-UHFFFAOYSA-N 469.464 2.530 0 40 JFAB Cc1cccc(NS(=O)(=O)c2cccc(C(=O)OCn3nnc4ccccc4c3=O)c2)c1 3310608 MYIGRJMPYWOOQI-UHFFFAOYSA-N 450.476 2.715 0 40 JFAB Cc1nnc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1-c1ccccc1 3405741 ICJQVNGMUXFWGA-INIZCTEOSA-N 487.607 2.716 0 40 JFAB CC(C)[C@@H](C(=O)NC1CCCCC1)N(C[C@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1 4388826 RUVCSDIPXINFSD-OFNKIYASSA-N 497.633 2.585 0 40 JFAB O=C(CCCNC1=NS(=O)(=O)c2ccccc21)OCc1cc(=O)oc2cc3c(cc12)CCC3 9284371 PYBODPMLDWOKJK-UHFFFAOYSA-N 466.515 2.844 0 40 JFAB O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)N1CCN(C(=O)c2ccco2)CC1 9336118 FCGWFOXLZGZASM-UHFFFAOYSA-N 451.552 2.874 0 40 JFAB CC(C)(C)N1C(=O)NC(=O)[C@]2(Cc3ccccc3N3CCN(c4ccccc4F)C[C@@H]32)C1=O 9433894 WAYVESFLRNAGLK-CJFMBICVSA-N 450.514 2.940 0 40 JFAB COc1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1S(=O)(=O)N1CCOCC1 9630997 AUWSWVZJGMEOQX-UHFFFAOYSA-N 462.549 2.670 0 40 JFAB COc1cc(OC)c(NC(=O)CN2N=N[C@H]3C(=O)N(c4ccc(F)c(F)c4)C(=O)[C@H]32)cc1Cl 9675255 GNKRMIOVIMOWFN-MSOLQXFVSA-N 479.827 2.567 0 40 JFAB CCC(=O)N(c1nnc(SCC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)s1)C1CC1 9831876 MCONAQYBITYFJP-INIZCTEOSA-N 480.637 2.756 0 40 JFAB Cc1ccc(-n2nnnc2SCC(=O)N(Cc2cccs2)[C@H]2CCS(=O)(=O)C2)cc1C 9876178 FKBKWPMXRKIQSY-KRWDZBQOSA-N 477.637 2.649 0 40 JFAB Cc1c(-n2cc3c(c2-c2ccc(F)cc2)c(=O)n(C)c(=O)n3C)c(=O)n(-c2ccccc2)n1C 12321823 CBBZWWLZHUYFPZ-UHFFFAOYSA-N 459.481 2.632 0 40 JFAB CCn1c(CCC(=O)O[C@@H](C)C(=O)N2C[C@H](C)C[C@@H](C)C2)nc2cc(S(=O)(=O)N(C)C)ccc21 12548207 BOOQKNQQCXROTL-KURKYZTESA-N 492.642 2.675 0 40 JFAB Cc1ccc(-n2c(Sc3ccc(S(=O)(=O)N4CCOCC4)cn3)nnc2N2CCCC2)cc1 12557832 AEXZRKLLROZPMB-UHFFFAOYSA-N 486.623 2.743 0 40 JFAB Cn1c(Cc2ccccc2)nnc1SCC(=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 12600970 AHNJUQMGPIXUKL-IBGZPJMESA-N 456.593 2.718 0 40 JFAB O=C(OCC(=O)C12CC3CC(CC(C3)C1)C2)c1cc(S(=O)(=O)N2CCOCC2)ccc1F 12622602 LKDDORTVGGZEIA-UHFFFAOYSA-N 465.543 2.789 0 40 JFAB C[C@H](C(=O)NC(C)(C)C)N(C(=O)C[S@](=O)CC(=O)Nc1ccc(F)cc1)c1ccc(F)cc1 12708995 ZRKJHYBGMXBVFV-CAROCFPZSA-N 479.549 2.988 0 40 JFAB COc1ccccc1CN(C)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 12767660 XBZNBRBBDJZCGR-UHFFFAOYSA-N 474.579 2.916 0 40 JFAB C[C@H]1Oc2ccccc2N(CC(=O)N(C)CC(=O)Nc2ccc(OC(F)(F)F)cc2)C1=O 12790721 VXTIUQITCQRXPH-CYBMUJFWSA-N 451.401 2.796 0 40 JFAB O=C(CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)OCc1nc2scc(-c3ccco3)c2c(=O)[nH]1 12815421 JSJANRBRKUPDGC-CHWSQXEVSA-N 453.476 2.629 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)s1 12821942 LTPYLYRLFGDOKX-UHFFFAOYSA-N 465.416 2.514 0 40 JFAB Cc1cc2oc(=O)c(CC(=O)N[C@@H]3CS(=O)(=O)C[C@@H]3O)c(C)c2c2occ(-c3ccccc3)c12 12895007 JIJLVQHEGYTCGZ-MOPGFXCFSA-N 481.526 2.640 0 40 JFAB biogenic Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)c1ccc(OC[C@@H]2CCCO2)cc1 12905048 YEBVMRFKHBTLRW-FPOVZHCZSA-N 461.584 2.690 0 40 JFAB CCOC(=O)[C@@H]1CCCN(C(=O)c2ccc(NC(=O)C[C@H]3SC(N4CCCC4)=NC3=O)cc2)C1 13021871 HJZVTVHIYPWENZ-IEBWSBKVSA-N 486.594 2.524 0 40 JFAB COc1ccccc1-c1nn(CN2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c(=S)n1C 13069272 HMZYVBNDQTVALB-UHFFFAOYSA-N 477.587 2.730 0 40 JFAB COc1ccc(/C=C2\SC(=O)N(CCNC(=O)c3ccc4c(c3)OCCO4)C2=O)cc1OC 13137219 DRYOHDXYMSVFDM-NDENLUEZSA-N 470.503 2.941 0 40 JFAB Cc1cc(C)n(CCNC(=O)C(=O)Nc2ccccc2C(=O)NCCc2c[nH]c3ccccc23)n1 13692516 YSCFREOGQJMRKP-UHFFFAOYSA-N 472.549 2.709 0 40 JFAB Cc1ccc(/C=C/c2nc(=S)n(CN3CCCN(S(=O)(=O)c4c(C)noc4C)CC3)[nH]2)o1 14189843 LEVGENXNSMSQBF-BQYQJAHWSA-N 478.600 2.971 0 40 JFAB C[C@H](OC(=O)c1ccccc1NCCO)C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21 16722216 AISIQEHLDNOBMN-LBPRGKRZSA-N 451.401 2.640 0 40 JFAB C[C@@H]1CCc2c(sc(NC(=O)COc3ccccc3)c2C(=O)N[C@H]2CCS(=O)(=O)C2)C1 16741894 LQJMDJMLVBCXSU-CABCVRRESA-N 462.593 2.807 0 40 JFAB COC(=O)Cn1c(S[C@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)nc2ccccc2c1=O 17229023 VUKGWKBFXLQVCU-MRXNPFEDSA-N 482.562 2.525 0 40 JFAB O=C(CCN1C(=O)c2ccc(Br)cc2C1=O)NCCc1ccc2c(c1)OCCO2 18073472 UVAMLYPRGUQTMT-UHFFFAOYSA-N 459.296 2.565 0 40 JFAB COCCn1nnnc1[C@H](c1cc2cc(C)cc(C)c2[nH]c1=O)N1CCN(c2ccccc2)CC1 19568168 HOWDXGBVUQNRPY-DEOSSOPVSA-N 473.581 2.689 0 40 JFAB CCN(CC(=O)NCc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(OC)c(Cl)c1 19930408 CPRIYNGBZQWLCE-UHFFFAOYSA-N 456.948 2.693 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)cc1 21631796 UFRQWWOLJHQZKC-UHFFFAOYSA-N 451.570 2.645 0 40 JFAB COC(=O)c1sccc1S(=O)(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1 22021283 RSSHSAMNIDBEIS-UHFFFAOYSA-N 482.565 2.543 0 40 JFAB Cc1c(NC(=O)CN2CCN(Cc3ccc(Cl)s3)CC2)c(=O)n(-c2ccccc2)n1C 22809363 LVXOUIOTUPYRAE-UHFFFAOYSA-N 460.003 2.956 0 40 JFAB Cc1ccc(N(Cc2ccc(C(=O)NCCCN3CCN(C)CC3)cc2)S(C)(=O)=O)cc1C 22935004 PPWKMJYKBRFGDM-UHFFFAOYSA-N 472.655 2.637 0 40 JFAB Cc1ccc(NC(=O)[C@@H]2CS[C@@]3(C)CCC(=O)N23)cc1S(=O)(=O)N1CCCCCC1 23680972 XTNMLPBPJYOMSR-UWJYYQICSA-N 451.614 2.952 0 40 JFAB C[C@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)N1CCCN(C)c3nc4ccccc4nc31)C2=O 26366386 LUUATYGEMIBQIB-IVCQMTBJSA-N 464.570 2.940 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)cc1 33146761 AMNZQFMDPGRRAI-GOSISDBHSA-N 479.624 2.757 0 40 JFAB COC[C@H](C)NC(=O)c1nc(-c2ccc(OC)cc2)cc2c1nc(C)n2[C@H]1CCS(=O)(=O)C1 35682996 YVHDUNQTTTUFSK-YOEHRIQHSA-N 472.567 2.540 0 40 JFAB COCC(=O)N1CCN(c2oc(-c3ccccc3F)nc2S(=O)(=O)c2ccccc2)CC1 40488390 GMRBAPQFCLQDEP-UHFFFAOYSA-N 459.499 2.609 0 40 JFAB CC(C)(C)c1ccc(C(=O)NC(=O)COC(=O)CCNC(=O)CCC(=O)c2ccccc2)cc1 49595389 SYUNEDHHGXQRCH-UHFFFAOYSA-N 466.534 2.953 0 40 JFAB O=C(CNC(=O)[C@@H]1CCN(CC(=O)N[C@@H]2CCCc3ccccc32)C1)N[C@H]1CCCc2ccccc21 69393600 YQWCTGWPYPGQTJ-ZSQFBXSQSA-N 488.632 2.812 0 40 JFAB C[C@@H](Oc1ccccc1)C(=O)N1CCN(C(=O)c2nnn3c2CO[C@H](c2ccc(Cl)cc2)C3)CC1 97139465 PYGYIAZKKAPNRS-VGSWGCGISA-N 495.967 2.955 0 40 JFAB COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1 101985542 ZRKRBWNCENLMJV-KDURUIRLSA-N 483.546 2.776 0 40 JFAB Cc1cc(C)nc(-n2cc([C@@H]3NC(=O)N[C@](O)(C(F)(F)F)[C@@H]3C(=O)c3cccs3)c(C)n2)n1 106213547 MPMDJUQTBAWEAP-YZVOILCLSA-N 480.472 2.753 0 40 JFAB Cc1nn(C)cc1[C@H]1C[C@@H](C(=O)N(C2CCCCC2)C2CCCCC2)N(C)S(=O)(=O)N1 208532470 GOZNFZDZAQSTHB-RTWAWAEBSA-N 451.637 2.802 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 224345734 PIURSRYRRSAJQS-LJQANCHMSA-N 491.997 2.818 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 224368659 QFRFISKYFRPSLB-HXUWFJFHSA-N 467.538 2.674 0 40 JFAB NC(=O)c1ccc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)cc1 224399152 KFJPJXGHMUZDRQ-UHFFFAOYSA-N 472.335 2.997 0 40 JFAB CCOc1ccc(N(CCCC(=O)NCCOc2ccc(OC)cc2)S(C)(=O)=O)cc1 224703079 YDWGDRXYRLDYFB-UHFFFAOYSA-N 450.557 2.835 0 40 JFAB O=C(Oc1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1)[C@@H]1CC(=O)N(Cc2ccccc2)C1 408645057 UGWGQSGCNMOFCP-YZFXMJSPSA-N 456.498 2.952 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(C)c3C)c(=O)n2[C@@H]1c1ccccc1OC 408862465 JWAZHJFWSBQSQH-WVWKGNOCSA-N 465.575 2.762 0 40 JFAB Cc1nc(CN2CC[C@@]3(CN(C(=O)c4csnn4)C[C@@H]3c3cn(C(C)C)cn3)C2=O)cs1 585106427 FVFRJXYPNPJUCA-IERDGZPVSA-N 471.612 2.739 0 40 JFAB CN(Cc1ccccc1)C(=O)C[C@]1(COc2ccc(F)cc2)CN(C(=O)c2ccncn2)CCO1 585287545 YTWPBDOVOOLUIL-AREMUKBSSA-N 478.524 2.955 0 40 JFAB CC1=C2CC(=O)OC(C)(C)C2=CC[C@]2(C)[C@@H]1C[C@](C)(C(=O)O)[C@]13COC(=O)[C@@]21C(=O)[C@@H](C)O3 1772591031 BSWBZDBSSOBIMI-ZNGCWIILSA-N 458.507 2.745 0 40 JFAB COCCCN1CC(=O)N2[C@@H](c3cc(OC)c(OC)c(OC)c3)c3[nH]c4ccccc4c3C[C@@H]2C1=O 2151928 WXCIUMYJFAOKBG-NLFFAJNJSA-N 493.560 2.915 0 40 JFAB biogenic COC(=O)c1c(NC(=O)CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)sc2c1CCCC2 3336053 JQMQHMQYRZXXQO-QHCPKHFHSA-N 453.520 2.746 0 40 JFAB COCCn1c(SCC(=O)Nc2sccc2C(N)=O)nc2cc(Cl)ccc2c1=O 3493966 DBRXZWNMGLMOBD-UHFFFAOYSA-N 452.945 2.588 0 40 JFAB COc1ccc([C@@H](CC(=O)O)NC(=O)COc2cc(O)c3c(c2)OC(C)(C)CC3=O)cc1OC 8879869 LEDQHAUYMMTVMY-OAHLLOKOSA-N 473.478 2.864 0 40 JFAB biogenic Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)[C@@H](NC(=O)c3ccc(F)cc3)C(C)C)CC2)c1 8966286 JNCVKEZLISGGAB-QFIPXVFZSA-N 475.586 2.730 0 40 JFAB O=C(CNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)Nc1ccccc1F 9048422 FRMVOLXWUAEMCE-CQSZACIVSA-N 453.923 2.635 0 40 JFAB Cc1ccc(N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)NC[C@H]4CCCO4)cc3)CC2=O)cc1C 9191136 BNWKEXVKDGDYPC-WIYYLYMNSA-N 471.579 2.752 0 40 JFAB CCc1nnc(NC(=O)CSc2nnc(CNC(=O)c3ccc(Cl)cc3)n2C)s1 9263956 JHFGAWKJARMMKL-UHFFFAOYSA-N 451.965 2.543 0 40 JFAB O=C(CSc1ncnc2c1nnn2Cc1ccc(F)cc1)N1CCN(c2ccccc2)CC1 9382968 GWFRVNMBAFRPDD-UHFFFAOYSA-N 463.542 2.850 0 40 JFAB Cc1cc(C)c2c(-c3ccccc3)nc(SCC(=O)c3c(N)n(C4CC4)c(=O)[nH]c3=O)n2n1 9516810 WPOZANFWWNTAQT-UHFFFAOYSA-N 462.535 2.755 0 40 JFAB COc1ccc(CNC(=O)CSc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)cc1OC 9588428 OHKOPAGSYZDPQE-UHFFFAOYSA-N 451.508 2.535 0 40 JFAB CCN(C(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1cccs1)[C@H]1CCS(=O)(=O)C1 9594781 OLKNHVMKAUFHSF-KRWDZBQOSA-N 473.576 2.793 0 40 JFAB CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2c1CC[C@@H](C)C2 9599736 WBPGVACYPFQAID-CQSZACIVSA-N 477.608 2.506 0 40 JFAB O=C(NCc1ccc2c(c1)OCO2)c1cc(S(=O)(=O)NC[C@@H]2CCCO2)ccc1Br 9618568 RWAZLUVLAOJJQS-AWEZNQCLSA-N 497.367 2.565 0 40 JFAB O=C(CNc1cc(Cl)ccc1N1CCOCC1)N(C1CCCCC1)[C@@H]1CCS(=O)(=O)C1 9727308 CCBHFGWVNBLALP-LJQANCHMSA-N 470.035 2.937 0 40 JFAB O=C(Nc1ccc(-n2cnnn2)cc1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 9765204 JMBVGBAASKCRGT-UHFFFAOYSA-N 462.535 2.855 0 40 JFAB Cc1ccc(S(=O)(=O)NCCCC(=O)O)c(C)c1N(C)S(=O)(=O)c1ccc(Cl)cc1 9849117 FVHUWOYZECPJKJ-UHFFFAOYSA-N 474.988 2.925 0 40 JFAB O=C(CCNC(=O)c1ccccc1Cl)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 9995991 DWDBBISAHGZJOA-UHFFFAOYSA-N 486.377 2.773 0 40 JFAB COc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)cc(Cl)c1OCC(N)=O 10078931 MEUZIJJLXVIMCN-CQSZACIVSA-N 495.985 2.886 0 40 JFAB CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)Nc3ccnn3C(C)C)CC2)c1 10263099 HXGAGPBKPBSTHM-QGZVFWFLSA-N 490.582 2.638 0 40 JFAB C[C@@H](NC(=O)COc1ccc(I)cc1)c1ccc(S(C)(=O)=O)cc1 10966562 ALUGEDBYAWQCGL-GFCCVEGCSA-N 459.305 2.951 0 40 JFAB O=C(OCC(=O)N1CCN(C(=O)Nc2ccccc2)CC1)c1ccc(NC(=O)C2CC2)s1 11032332 UZRUOHPNLIBDRK-UHFFFAOYSA-N 456.524 2.630 0 40 JFAB COc1ccc2[nH]c3nc(SCCNS(=O)(=O)c4ccc(NC(C)=O)cc4)nnc3c2c1 12475776 XXJIACXYAMFGCW-UHFFFAOYSA-N 472.552 2.544 0 40 JFAB CCn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)nc2ccccc21 12525227 BHWNZJJZNYZWFU-UHFFFAOYSA-N 462.572 2.821 0 40 JFAB CCN(Cc1ccc2c(c1)OCCO2)C(=O)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1 12793718 HGWCWDVXFOBQBC-GOSISDBHSA-N 469.563 2.667 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)Cc1c(F)cccc1Cl 12824631 LMHWUXMAJROYOH-UHFFFAOYSA-N 484.933 2.533 0 40 JFAB COc1ccccc1N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NCCCN2CCOCC2)c1 12886978 PSSIRJPJZREOFQ-UHFFFAOYSA-N 482.002 2.626 0 40 JFAB O=C(C[C@@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1 12932243 PJNDLQPJFIPFCQ-SFHVURJKSA-N 478.534 2.531 0 40 JFAB Cc1cc(S(=O)(=O)N2CCN(C(=O)[C@H]3CC(=O)Nc4ccccc43)CC2)ccc1Br 14404696 PGWLTFJSFWXIAV-KRWDZBQOSA-N 492.395 2.716 0 40 JFAB Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)Oc1ccc(Cl)cc1Br 14680908 FFTVPJNERCVLKA-UHFFFAOYSA-N 463.737 2.681 0 40 JFAB COc1cc(OC)c(NC(=O)c2ccc(OCC(=O)N3CCOCC3)c(OC)c2)cc1Cl 15949096 RUADYWVDNVBUNR-UHFFFAOYSA-N 464.902 2.856 0 40 JFAB NS(=O)(=O)c1cccc(NS(=O)(=O)c2cc(Br)ccc2Br)c1 16101324 ZVILRQHWMMYCRO-UHFFFAOYSA-N 470.164 2.660 0 40 JFAB O=C(OCCN1C(=O)c2ccccc2S1(=O)=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 22716916 OBPHASHTXQAIFS-UHFFFAOYSA-N 483.468 2.705 0 40 JFAB O=C(Cn1c(=O)cnc2ccccc21)Nc1sc2c(c1C(=O)NC[C@@H]1CCCO1)CCCC2 23271385 YTQNYHXMOZCRPK-HNNXBMFYSA-N 466.563 2.884 0 40 JFAB Cc1ccc(-n2c(S[C@@H](C)C(=O)N(C)[C@H]3CCS(=O)(=O)C3)nc3ccccc3c2=O)cc1F 24713194 KQUXXTDDOJZZLZ-RDJZCZTQSA-N 489.594 2.959 0 40 JFAB O=C(CCn1[nH]c(=O)c2ccccc2c1=O)Nc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 25454955 AREUJZCJDKNBFT-UHFFFAOYSA-N 482.493 2.659 0 40 JFAB COC(=O)[C@@H](c1ccccc1Cl)N1CCN(S(=O)(=O)c2cc(OC)c(OC)cc2F)CC1 27967779 WLMSJNJMRNIJTN-HXUWFJFHSA-N 486.949 2.717 0 40 JFAB CCOc1ccc(-c2noc(CCC(=O)N(CCOC)Cc3nc4ccccc4c(=O)[nH]3)n2)cc1 32796504 ISTFESMLLGVJOO-UHFFFAOYSA-N 477.521 2.980 0 40 JFAB C[C@@H](OC(=O)CCN1CCSC1=O)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 32824265 IBEOZARYYHRVRC-CYBMUJFWSA-N 475.489 2.971 0 40 JFAB O=C(NCC(=O)N1CCCCC1)c1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1 32928105 AZQHQOULSBSBNH-UHFFFAOYSA-N 480.384 2.992 0 40 JFAB O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)Nc1ccc2c(c1)OC(F)(F)O2 34851984 ACRHNJQKSHDQOR-UHFFFAOYSA-N 473.885 2.607 0 40 JFAB Cc1ccccc1NC(=O)Cc1nc(COC(=O)C2=NN(c3ccccc3)[C@H](C(N)=O)C2)cs1 40066804 UHNOAAQJDWSHTA-FQEVSTJZSA-N 477.546 2.796 0 40 JFAB CC[C@@H](C)c1ccc(S(=O)(=O)N2C[C@H](C(=O)N3CCN(C)CC3)Oc3ccccc32)cc1 40149770 IHQCMEASNXPAQR-WZONZLPQSA-N 457.596 2.930 0 40 JFAB CCOC(=O)N1CCN(c2nc3cc(C(=O)OC)ccc3c(=O)n2Cc2ccc(F)cc2)CC1 49006465 ICZCVRQFNYTOMT-UHFFFAOYSA-N 468.485 2.649 0 40 JFAB Cc1ccc(-c2cc3c(=O)n(CCC(=O)N4CCN(c5ccccn5)CC4)ccn3n2)cc1C 67262300 GYEPURBMYOKAGB-UHFFFAOYSA-N 456.550 2.914 0 40 JFAB O=C(Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2ccccc21)NCc1ccc2c(c1)OCO2 67689492 YEWYPXSBJVZZRU-UHFFFAOYSA-N 477.904 2.910 0 40 JFAB C[C@@]1(c2ccc(Cl)c(Cl)c2)NC(=O)N(CN2CCN(CC(=O)N3CCCCCC3)CC2)C1=O 95963365 RVLRMNVCCAPABW-QHCPKHFHSA-N 496.439 2.738 0 40 JFAB COc1ccc(Cl)cc1C(=O)N1CCN(C(=O)c2nnn3c2CO[C@@H](c2ccccc2)C3)CC1 97943471 OTQGKOBSNXDXKG-OAQYLSRUSA-N 481.940 2.810 0 40 JFAB COC(=O)[C@@H]1[C@@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3ccc(C(F)(F)F)cc3)c(=O)n12 100150591 VUAAVCRHCIHOHE-ZDDRJCDVSA-N 474.460 2.878 0 40 JFAB COC(=O)[C@H]1[C@@H](C(=O)OC)[C@@H]2C(Cl)=C[C@@]13[C@H]1Cc4ccc(OC)c5c4[C@@]3(CCN1C)[C@@]2(C)O5 100393630 XZOGQYPZQYHJLG-CEFXZOIYSA-N 473.953 2.675 0 40 JFAB biogenic,in-vitro CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 222952440 TUPKLOYSZXWIDQ-KRWDZBQOSA-N 463.575 2.708 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCc1cccc(N2CCCC2=O)c1 223467105 WBSLZQDZHPCARY-UHFFFAOYSA-N 485.606 2.856 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 223979237 HKSDSUJRXPJABU-IBGZPJMESA-N 475.611 2.631 0 40 JFAB O=C(Nc1nnc(S(=O)(=O)N2CCN(C/C=C/c3ccccc3)CC2)s1)c1ccccc1 225155682 ZWRISQLTOAXJNN-JXMROGBWSA-N 469.592 2.810 0 40 JFAB Cn1c(=O)sc2cc(S(=O)(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)ccc21 225676416 NOJPFQBZKRUUKT-UHFFFAOYSA-N 481.621 2.966 0 40 JFAB Cc1cc(NC(=O)CCC(=O)N(C[C@@H]2CCCO2)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)no1 245229595 BPHBXBBOURPMFT-TYBLODHISA-N 498.580 2.746 0 40 JFAB CC(C)n1nccc1NC(=O)CN1CCC[C@H]1c1ccnc2c(C(=O)NC3CCCC3)cnn12 257309671 UBXASBBBJZUKCJ-IBGZPJMESA-N 464.574 2.955 0 40 JFAB CCOC(=O)c1c(NC(=O)CN(c2cc(OC)ccc2OC)S(C)(=O)=O)sc2c1CCC2 408614737 HAPKXYSIVOJXRA-UHFFFAOYSA-N 482.580 2.835 0 40 JFAB CCOC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)c3cc(C(C)C)ccc3OC)CC2)CC1 408700121 BBCMWZDZXHHEES-UHFFFAOYSA-N 481.615 2.520 0 40 JFAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)OCC(C)C)C2=O)ccc1OCC(=O)OC 409214930 VHCOMZVDZSKETE-RQZCQDPDSA-N 451.497 2.873 0 40 JFAB O=C(O)COc1ccc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc1I 409238718 KWRONCSXHFETQH-OQLLNIDSSA-N 478.242 2.848 0 40 JFAB C[C@@H](CNC(=O)CSCC(=O)NC[C@H](C)N1CCc2ccccc21)N1CCc2ccccc21 533811884 KLQLZIJGWPJXCS-PMACEKPBSA-N 466.651 2.854 0 40 JFAB NC(=O)c1ccc(-n2nc(C(=O)NCc3ccccc3)/c(=N/C(=O)c3ccccc3)s2)cc1 1409823 SACQPVLIYUVBSE-PNHLSOANSA-N 457.515 2.704 0 40 JFAB Cc1ccc(C)c(C(=O)N[C@H]2C(=O)N3C(C(=O)O)=C(CSc4nnc(C)s4)CS[C@@H]23)c1 2803198 PDEMRCOYISWIBS-KSSFIOAISA-N 476.605 2.608 0 40 JFAB CC(C)[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)N[C@H]1CCCc2ccccc21 3359845 YSOORHPWZSWPTD-ZEQRLZLVSA-N 499.633 2.656 0 40 JFAB O=C(COC(=O)CNS(=O)(=O)c1ccc(F)c(F)c1F)NC(c1ccccc1)c1ccccc1 3376438 VKSBYVWPHISKRF-UHFFFAOYSA-N 492.475 2.831 0 40 JFAB COc1ccc(/C=C/C(=O)N[C@H]2CCCc3ccccc32)cc1S(=O)(=O)N1CCOCC1 3428332 OLBFSLCRSJSXLB-ACUNGTFPSA-N 456.564 2.923 0 40 JFAB COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)OCc1cc(=O)n2ccsc2n1 3524650 PWLUVWQKXHEHRY-UHFFFAOYSA-N 475.482 2.918 0 40 JFAB CCOC(=O)[C@H](CCc1ccccc1)N[C@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@@H]1C(=O)O 3831143 UWWDHYUMIORJTA-VOQZNFBZSA-N 498.576 2.584 0 40 JFAB biogenic C[C@H]1OC[C@H]2O[C@@H](C)O[C@@H](C(C3C(=O)CC(C)(C)CC3=O)C3C(=O)CC(C)(C)CC3=O)[C@@H]2O1 5479598 VYFXIITZEXVDOU-BPYSTMSYSA-N 464.555 2.643 0 40 JFAB CCN(CC)CCN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C(=S)NCCCN1CCOCC1 6193323 ZTSQHXZTGURUQK-UHFFFAOYSA-N 487.714 2.886 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(F)cc3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 6545130 LABMXNVXCSMPFN-LYFUXTGPSA-N 466.490 2.666 0 40 JFAB COC(=O)c1ccccc1S(=O)(=O)N(Cc1cc2ccc(OC)cc2[nH]c1=O)C[C@@H]1CCCO1 8582754 PNWRQMXMOCLZFM-IBGZPJMESA-N 486.546 2.693 0 40 JFAB COc1ccc(-c2cn(C[C@H]3C[C@H]4CCN3C[C@@H]4C(=O)NCc3ccccc3OC)nn2)cc1 8635293 ZZWPJAHLSOTZFL-LSWJPFSZSA-N 461.566 2.989 0 40 JFAB biogenic,in-vitro COc1cccc(NCc2nnc(SCC(=O)N[C@@H]3CCS(=O)(=O)C3)n2C2CCCCC2)c1 8826262 MRAROEDXSJBKQK-QGZVFWFLSA-N 493.655 2.799 0 40 JFAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)N(C)Cc3ccc(OC(F)F)cc3)C2=O)cc1OC 8982802 HQWCMZIJDRLXQM-QHCPKHFHSA-N 477.464 2.731 0 40 JFAB Cc1ccccc1CN1CCC(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1 9062908 SVURYZJYEYSSKP-UHFFFAOYSA-N 457.596 2.867 0 40 JFAB CCOC(=O)c1c(NC(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCO4)C2=O)sc(C)c1CC 9092722 TWFGNYCXZMMHOK-HSZRJFAPSA-N 487.534 2.930 0 40 JFAB CCN(C(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)[C@H]1CCS(=O)(=O)C1 9340198 QGOWGPROZNDCKV-INIZCTEOSA-N 457.504 2.580 0 40 JFAB biogenic Cc1c(Cl)cccc1NC(=O)COC(=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(Cl)cc1 9662356 ZRMKFLGAYRDVDW-KSSFIOAISA-N 487.361 2.608 0 40 JFAB Nc1c(C(=O)CSc2nnc(-c3cccs3)n2-c2ccccc2)c(=O)[nH]c(=O)n1C1CC1 9716291 XGXZUIBYTIIYIO-UHFFFAOYSA-N 466.548 2.738 0 40 JFAB CCN(CC)CCNC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1 9754769 BFVCBIMBDUKQGM-UHFFFAOYSA-N 492.667 2.859 0 40 JFAB Cc1nc(S[C@H](C)C(=O)N2CCCc3ccccc32)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1 10525597 FSKALDXCKUWCBU-OAHLLOKOSA-N 467.595 2.915 0 40 JFAB COc1ccc(-n2c(SCC(=O)Nc3ccc(C(N)=O)cc3)nc3c(c2=O)SCC3)cc1OC 12140694 PDBXYELOJSQGRQ-UHFFFAOYSA-N 498.586 2.728 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOC23CCN(S(=O)(=O)c2ccc(F)c(C)c2)CC3)cc1 12342410 HRAIWFWYCKHRCJ-UHFFFAOYSA-N 468.572 2.644 0 40 JFAB NC(=O)c1nsc(C(=O)N(c2ccccc2)[C@H](C(=O)NC[C@H]2CCCO2)c2cccs2)c1N 12711184 CQBKQTNTHHFVDQ-KDOFPFPSSA-N 485.591 2.569 0 40 JFAB COC(=O)c1c(NC(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCO4)C2=O)sc2c1CC[C@@H](C)C2 12761498 DTCYHUYTNQDUNJ-YYUOZPCZSA-N 499.545 2.794 0 40 JFAB COc1ccc(C(=O)N(C)Cc2c(C)nn([C@H]3CCS(=O)(=O)C3)c2C)cc1Br 12983265 UPQPCALRPRBJCI-HNNXBMFYSA-N 470.389 2.903 0 40 JFAB COc1ccc(OC)c([C@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1 12986099 AMTGTOAZAVROOD-INIZCTEOSA-N 490.578 2.753 0 40 JFAB O=C(c1nn(-c2ccccc2)c(=O)c2ccccc12)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 13164697 ACXFIJHRSGVMOW-XMMPIXPASA-N 496.523 2.510 0 40 JFAB CC(C)[C@H](C(=O)NC(C)(C)C)N(C[C@@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1 13503186 RFWUPMPINOMTED-FXAWDEMLSA-N 488.050 2.565 0 40 JFAB O=C(CN(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)NC1CCCC1 13503227 IQILGUQPCVUPDN-UHFFFAOYSA-N 470.016 2.767 0 40 JFAB COCCNC(=O)[C@H](c1ccc(C)o1)N(Cc1cccc(OC)c1)C(=O)Cn1nnc2ccccc21 13508446 HNMKZYKCSWVOBE-VWLOTQADSA-N 491.548 2.874 0 40 JFAB CCn1cc(C(=O)N2CCN(C(=O)[C@@H](C)Oc3ccccc3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 16839004 NUCMADOUZZUVJC-HXUWFJFHSA-N 499.571 2.911 0 40 JFAB COc1cc(OC)cc(-c2noc(Cn3cnc4c(nnn4Cc4ccc(Cl)cc4)c3=O)n2)c1 16842365 ZRVRFSLFZZCKJK-UHFFFAOYSA-N 479.884 2.805 0 40 JFAB COc1c2c(cc3c1[C@@H](c1c(O)n(-c4cccc5ccccc45)c(=O)[nH]c1=O)N(C)CC3)OCO2 20411722 BDIJMHITTWIUTE-NRFANRHFSA-N 473.485 2.699 0 40 JFAB biogenic CCOC(=O)[C@@H]1C(=O)N(CCOC)c2nc3ccccc3n2[C@H]1c1cc(OC)c(OC)c(OC)c1 20802118 RPWOBJOJAVJXAC-SFTDATJTSA-N 483.521 2.824 0 40 JFAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCCCn2ccnc2)cc1Cl 22246817 CVFORPKOEXUBOQ-HXUWFJFHSA-N 476.986 2.641 0 40 JFAB Cc1ccc([C@@H](CNC(=O)c2nn(-c3ccc(Cl)cc3)c(C)cc2=O)N2CCOCC2)o1 22287080 VBQZJEXUZXGREK-LJQANCHMSA-N 456.930 2.899 0 40 JFAB C[C@@H]1CN(Cc2csc(NC(=O)[C@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)n2)C[C@@H](C)O1 22297531 XZEPHGSNGWVBTI-OAGGEKHMSA-N 472.567 2.515 0 40 JFAB Cn1cc(C(=O)N2CCN(Cc3ccc4c(c3)OCCO4)CC2)c(-c2ccc3c(c2)OCCCO3)n1 24179236 LZAXKKNMGKXQNE-UHFFFAOYSA-N 490.560 2.978 0 40 JFAB COc1ccc([C@H]2CCCN2CC(=O)NN2C(=O)N[C@@](C)(CCc3ccccc3)C2=O)cc1 24821664 AKAKWSWTQSFPHA-BWKNWUBXSA-N 450.539 2.807 0 40 JFAB CCNC(=O)c1cc(S(=O)(=O)N2CCN(c3cc(Cl)ccc3C)CC2)ccc1OC 26112059 CUTLMCOSKQKUKM-UHFFFAOYSA-N 451.976 2.918 0 40 JFAB CC[C@H](C)NC(=O)CN1CCN(C(=O)C2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)CC1 29453528 TVWXTTGWNGQGAH-KRWDZBQOSA-N 482.547 2.617 0 40 JFAB O=C1CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCN1 31308361 LAIGWNLGTIDKPL-UHFFFAOYSA-N 452.640 2.706 0 40 JFAB biogenic Cn1c(=O)oc2cc(S(=O)(=O)NC[C@H](c3ccc(F)cc3)S(=O)(=O)c3cccs3)ccc21 33326602 PPJLPJMZCGNFDC-GOSISDBHSA-N 496.563 2.826 0 40 JFAB O=C(CC[C@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)N1CCN(c2cccc(Cl)c2)CC1 36569733 ULHYOOZICSUHJK-LJQANCHMSA-N 484.940 2.618 0 40 JFAB COc1cc(OC)cc(C(=O)N[C@H](C(=O)NCc2cccc(OCCN(C)C)c2)C(C)C)c1 40151658 WFMMNHVECBUBIE-QHCPKHFHSA-N 457.571 2.715 0 40 JFAB O=C(Cn1cnc2c(nnn2Cc2cccc(C(F)(F)F)c2)c1=O)Nc1ccc(F)c(F)c1 40477173 ARDJNMZRCQNIAB-UHFFFAOYSA-N 464.354 2.972 0 40 JFAB CCOC(=O)[C@H](CCc1ccccc1)N[C@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)O 52245219 UWWDHYUMIORJTA-WTNAPCKOSA-N 498.576 2.584 0 40 JFAB biogenic COc1ccc(S(N)(=O)=O)cc1C(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 57281507 NXZDUZHYNOXDPA-UHFFFAOYSA-N 480.590 2.917 0 40 JFAB CC1CCN([C@H](CNC(=O)NCCc2ccc(S(N)(=O)=O)s2)c2cccs2)CC1 58171868 HOYGRTTYHNTVME-MRXNPFEDSA-N 456.659 2.772 0 40 JFAB Cn1c(SCc2nnnn2-c2ccc(S(C)(=O)=O)cc2)nnc1-c1ccccc1Cl 59925974 BTWJIOQCJYPEOX-UHFFFAOYSA-N 461.960 2.807 0 40 JFAB COc1cc2c(cc1OC)CC(=O)N(CC(=O)Nc1ccc3c(c1)ncn3CCCN(C)C)C=C2 95475296 DTPGLNMLUZFOEI-UHFFFAOYSA-N 477.565 2.999 0 40 JFAB Cc1cc(CNC(=O)[C@@H]2CCC[C@@H](NC(=O)c3nc4ccccc4s3)CN(C)C(=O)C2)no1 96113335 LNTSDXQPFKDBRT-HZPDHXFCSA-N 469.567 2.656 0 40 JFAB biogenic,in-vitro O=C(CCNC(=O)c1ccccc1Cl)NCCN1C(=O)S/C(=C/c2cccnc2)C1=O 96544303 LRVDSIHFCHSSQS-SFQUDFHCSA-N 458.927 2.708 0 40 JFAB COc1cc(/C=C2/N=C(c3cccc(Br)c3)OC2=O)cc(OC)c1OCC(N)=O 96920262 XOACWEXPEFJIPF-MKMNVTDBSA-N 461.268 2.675 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1)c1ccc2c(c1)OCO2 100820019 PTDTVDVLSQRQNJ-SJLPKXTDSA-N 493.541 2.637 0 40 JFAB O=C(Nc1ccc2c(c1)OCCCO2)[C@H]1[C@H]2CC[C@@H](C2)N1S(=O)(=O)c1ccc2c(c1)OCCO2 101007751 WBTYKPXCBVFSDX-WSZRMNBISA-N 486.546 2.799 0 40 JFAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)ccc1C 101996655 CUEMXNUBOXXMRD-QZTJIDSGSA-N 485.562 2.918 0 40 JFAB O=C(CCN1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O)OCC(=O)c1ccc(Br)cc1 102076179 TVJBVDHEPWFWLX-BXXLAGKGSA-N 458.308 2.618 0 40 JFAB CC(C)(C)OC(=O)[C@H]1[C@@H](c2ccccc2)[C@@H](C(=O)OC(C)(C)C)[C@@](C)(O)C[C@]12NNC(=S)N2 105106657 JLEORZPEHVPALO-LTSYSURUSA-N 477.627 2.519 0 40 JFAB CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1 107613323 DIIVNOYSMKCVGP-LJQANCHMSA-N 469.567 2.809 0 40 JFAB C[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)N1CCN(c2ccccc2F)CC1 108235417 NJHVWJOQDWLSKD-CQSZACIVSA-N 470.364 2.604 0 40 JFAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 222644576 VCWHXNSMTJMTAL-QHAWAJNXSA-N 457.546 2.799 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 222995125 FZSLRNLGYGSDBV-HXUWFJFHSA-N 467.538 2.593 0 40 JFAB COc1ccc(CN(C(=O)C(C)C)[C@H](C(=O)NCCN2CCOCC2)c2ccccc2)cc1 223557433 PQYLMVWXQHOCEQ-DEOSSOPVSA-N 453.583 2.870 0 40 JFAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(C)(=O)=O 224062518 YRBZZSMOCZRMIO-KRWDZBQOSA-N 463.575 2.924 0 40 JFAB COC(=O)CS(=O)(=O)Nc1ccc([C@@H]2CC(=O)c3cc4c(cc3-n3cccc32)OCCO4)cc1 225383014 UZLYPLFNMJYPSG-KRWDZBQOSA-N 482.514 2.882 0 40 JFAB COC(=O)COc1c(I)cc(C(C)=O)cc1I 252480082 BUHOPSFWSOVNEA-UHFFFAOYSA-N 460.005 2.650 0 40 JFAB COc1ccc(OC)c(N([C@H](C)C(=O)NCc2ccccc2CN2CCCC2)S(C)(=O)=O)c1 260902771 VSVGIEDQZIQJSM-GOSISDBHSA-N 475.611 2.771 0 40 JFAB CCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)cc1 408657197 GRTQUUVPEBAGQC-ZRGHVXQMSA-N 488.496 2.970 0 40 JFAB O=C(O)c1cccc(C(=O)N[C@@H]2C[C@@H](Oc3ccccc3F)[C@H](O)[C@H]2N2CCC(F)(F)CC2)c1 1848357605 QORQOJHFPVHGIG-PBASOCQRSA-N 478.467 2.934 0 40 JFAB Cc1c(CCC(=O)N[C@@H](CCCNC(N)=O)C(=O)O)c(=O)oc2c(C)c3oc4c(c3cc12)CCCC4 2102257 WAMLBGPMKVCLOU-IBGZPJMESA-N 497.548 2.985 0 40 JFAB biogenic Cc1ccc(C(=O)Oc2ccc3c4c(c(=O)oc3c2)CCC4)cc1S(=O)(=O)N1CCOCC1 3311183 MCFACJLLNKEZRN-UHFFFAOYSA-N 469.515 2.830 0 40 JFAB COc1ccc(-c2nnn(CC(=O)N(CC(=O)NCCC(C)C)c3ccccc3OC)n2)cc1OC 6134026 INMKZSQAKFCKRS-UHFFFAOYSA-N 496.568 2.561 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cccc4)cc3)CC2)cc1OC 8719003 ZAVWALXXFQOFOS-UHFFFAOYSA-N 455.536 2.641 0 40 JFAB CC(C)Cn1c(SCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)nc2ccccc21 9022722 SBUHOQRRYGLHCT-UHFFFAOYSA-N 492.605 2.928 0 40 JFAB COc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)NC[C@@H]3CCCO3)CC2=O)c(OC)c1 9095556 YYWQJPVCDKXZLZ-AEFFLSMTSA-N 467.522 2.604 0 40 JFAB COc1ccc(NC(=O)c2cccc(-n3cnnn3)c2)cc1NS(=O)(=O)c1ccc(F)cc1 9114013 NTUXETLKQIDQFU-UHFFFAOYSA-N 468.470 2.863 0 40 JFAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1nnc([C@H]3COc4ccccc4O3)o1)n2CC 9202485 VRYRKVDETJIDIP-OAHLLOKOSA-N 484.538 2.894 0 40 JFAB COc1ccc(CN2C(=O)[C@](NC(=O)c3ccc(OC)c(OC)c3OC)(C(F)(F)F)N=C2O)cc1 9281235 WGBBAJDOYMQBHM-OAQYLSRUSA-N 497.426 2.666 0 40 JFAB C[C@@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)Nc2ccc(N3CCCC3)cc2)C1=O 9468372 XBRPGMLSHHHIKT-VWLOTQADSA-N 464.522 2.854 0 40 JFAB Cc1ccc(N2C[C@H](C(=O)Nc3nnc(SCC(=O)NCc4ccco4)s3)CC2=O)cc1 9517910 LHMLVWMNNQHCLB-CQSZACIVSA-N 471.564 2.840 0 40 JFAB Cc1cccc(CN2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3ccc(Cl)cc3)CC2)c1 9714427 PCAFSIOJPQXIRD-UHFFFAOYSA-N 478.984 2.756 0 40 JFAB Cc1cc(C)c(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)NCCc2ccco2)c(C)c1 9746411 JDOHLZIZEPVOSB-FQEVSTJZSA-N 475.611 2.613 0 40 JFAB Cc1cc2oc(=O)cc(COC(=O)CCCNC3=NS(=O)(=O)c4ccccc43)c2cc1C 9787605 PNBSGPTZGBGWIP-UHFFFAOYSA-N 454.504 2.972 0 40 JFAB COc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c(F)c1 12557114 RADBOAQMRYLNKH-CYBMUJFWSA-N 474.470 2.609 0 40 JFAB CN(Cc1ccccc1Br)C(=O)CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 13019078 OZPGKYQICHBSMJ-UHFFFAOYSA-N 498.418 2.943 0 40 JFAB Cc1sc2nc(CN3CCOCC3)n(CC(=O)N3c4ccccc4C[C@@H]3C)c(=O)c2c1C 13063637 FXGVCTNMCPGEOA-HNNXBMFYSA-N 452.580 2.885 0 40 JFAB COCCNC(=O)[C@H](c1ccc(F)cc1)N(C(=O)Cn1nnc2ccccc21)c1cccnc1 13508269 ZVAANNUQMIVRNX-QHCPKHFHSA-N 462.485 2.503 0 40 JFAB CCc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NCCOC)c1ccncc1 13509294 LYXYTASJOAZDNP-RUZDIDTESA-N 472.549 2.926 0 40 JFAB CCNS(=O)(=O)c1cc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)ccc1OC 16681778 QINRMXUIGHGLEX-UHFFFAOYSA-N 471.501 2.975 0 40 JFAB CCOc1cc(C(=O)NN2C(=O)NC3(CCC(C)CC3)C2=O)ccc1OCC(=O)N1CCCCC1 18023020 KHYFXUIMKNKFJS-UHFFFAOYSA-N 486.569 2.622 0 40 JFAB CCOC(=O)C1=C(COC(=O)CCCNC(=O)c2ccc(Cl)cc2)NC(=O)N[C@@H]1c1ccco1 18276320 LORSUSYQOYQEAQ-HXUWFJFHSA-N 489.912 2.858 0 40 JFAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(Cc3ccccc3)CC2)N[C@H]1c1ccc(Cl)cc1 22537035 NLPUQGOTWIWXIT-RTWAWAEBSA-N 454.958 2.864 0 40 JFAB CN(C)C(=O)CN1CCN(CC(=O)Nc2cc(-c3ccc4c(c3)CCC4)nn2-c2ccccc2)CC1 22920204 WHIJQDFZPUDTDB-UHFFFAOYSA-N 486.620 2.672 0 40 JFAB O=C(CN1CCN(C[C@@H]2CCCO2)CC1)N(Cc1cccs1)c1ccc2c(c1)OCCO2 22928590 DPHMWBOKVQCPCV-FQEVSTJZSA-N 457.596 2.849 0 40 JFAB Cn1c(=O)oc2cc(S(=O)(=O)NCCNc3ncc(C(F)(F)F)cc3Cl)ccc21 28057113 YRKUDOCOGUBLEU-UHFFFAOYSA-N 450.826 2.589 0 40 JFAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)O[C@@H](C(N)=O)c2ccccc2)cc1 32869138 POLDJNDMOKYGEI-OAQYLSRUSA-N 454.504 2.904 0 40 JFAB CCc1ccccc1NC(=O)CN1CCN(C(=O)CCS(=O)(=O)c2ccc(C)cc2)CC1 36385523 BAFMDDDMRCNTHD-UHFFFAOYSA-N 457.596 2.504 0 40 JFAB CCCCCn1c(CN2CCN(c3cccc(Cl)c3)CC2)nc2c1c(=O)n(C)c(=O)n2C 57010934 JFIDNVVMCZCIKA-UHFFFAOYSA-N 458.994 2.600 0 40 JFAB C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@@]21C 61389426 RFDAIACWWDREDC-KUZGZTRZSA-N 465.631 2.565 0 40 JFAB in-vitro CCCn1cc(C(=O)N(CC)CC)c(S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)n1 67337775 WCXFWUSCMBUZBL-UHFFFAOYSA-N 468.023 2.939 0 40 JFAB O=C(C[C@@H](CN1CCN(C/C=C/c2ccccc2)CC1)C(=O)O)Nc1ccc2c(c1)OCO2 72405696 HQQASIWSEZGYPA-PDGUBNMISA-N 451.523 2.776 0 40 JFAB COC(=O)C[C@H](NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1cccc(Br)c1 83884605 OJHXBSGPSIYFAY-FPXQBCRKSA-N 484.416 2.895 0 40 JFAB CC(=O)N1CCCC[C@H]1[C@@H](NC(=O)C(=O)Nc1ccc(Cl)cc1)c1nc(C)c(CCO)s1 84671566 HHYDUSZCMDBBAV-PKOBYXMFSA-N 479.002 2.837 0 40 JFAB CC(=O)c1cc2c(cc1NC(=O)CN1CCN(c3ccc(C(F)(F)F)cn3)CC1)OCO2 95541007 GHQLCYKPXVKTDW-UHFFFAOYSA-N 450.417 2.792 0 40 JFAB Cc1c(CNC(=O)CSC2=NCCS2)cc(CNC(=O)CSC2=NCCS2)c(C)c1O 96191781 MWKQTAKRHQOVQF-UHFFFAOYSA-N 498.721 2.913 0 40 JFAB CCOC(=O)Cn1/c(=N/C(=O)CN2C(=O)c3ccccc3C2=O)sc2c(C)cc(C)cc21 100910549 TZBODBMCVYBJDV-VHXPQNKSSA-N 451.504 2.606 0 40 JFAB Cc1nc(SCC(=O)NC[C@@H]2CN(Cc3ccccc3)CCO2)n(C[C@H]2CCCO2)c1C 105702495 POFLUMKCNNAFNA-FGZHOGPDSA-N 458.628 2.788 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 223762623 MTTHLEWFMCXJTG-MRXNPFEDSA-N 491.997 2.818 0 40 JFAB CS(=O)(=O)N(CC(=O)NCC1(c2ccccc2)CCOCC1)Cc1ccccc1Cl 224047938 ULWLPJFJAVUQSI-UHFFFAOYSA-N 450.988 2.966 0 40 JFAB Cc1ccc2c(c1)O[C@@H](C(=O)NCc1cccc(CN3CCCCC3)c1)CN2S(C)(=O)=O 224683840 HWDWMVDWRAUKSC-HSZRJFAPSA-N 457.596 2.824 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 224762880 ICIPMAURBQOLPC-HXUWFJFHSA-N 474.627 2.551 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)N[C@@H](C)COc1ccccc1C 225111704 ANKQONOQAUPFNB-IBGZPJMESA-N 476.595 2.541 0 40 JFAB COc1ccc(OC)c([C@@H](C)NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCOCC3)c2)c1 225346552 FDYDJLQCIIQRNL-OAHLLOKOSA-N 480.608 2.938 0 40 JFAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@H]3[C@@H]3C=CC=NN32)cc1OC 253487018 CTPICXKAIHYEHS-DVWBAYGPSA-N 465.893 2.954 0 40 JFAB Cc1ccc(-c2csc(NC(=O)CN3C[C@@H](O)[C@H](Oc4ccc(C(=O)O)cc4)C3)n2)cc1 257221415 DOYNFFBKMQQDJW-WOJBJXKFSA-N 453.520 2.879 0 40 JFAB Cc1nc(-c2cccc(NC(=O)CN3C[C@@H](O)[C@H](Oc4cccc(C(=O)O)c4)C3)c2)cs1 257246425 IUBJCJLTTAJBLN-NHCUHLMSSA-N 453.520 2.879 0 40 JFAB CC(C)(NC(=O)Cc1cccc(F)c1)C(=O)N1CCOC[C@@H](Cc2cccn3nccc23)C1 257261041 LFMHZSYCWNLFCD-IBGZPJMESA-N 452.530 2.628 0 40 JFAB CCOC(=O)N1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2C)CC1 408677148 QHOZXWHOWZMPNT-UHFFFAOYSA-N 479.530 2.614 0 40 JFAB O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)NCCSc1ccccn1 409190276 RFXYOLWPRKMSJZ-UHFFFAOYSA-N 485.587 2.957 0 40 JFAB COc1cc2c(cc1OC)[C@@H](NC(=O)CC[C@@H]1NC(=O)N(CCc3ccccc3)C1=O)CC2 524731024 HEGSVSAMJJEIML-PMACEKPBSA-N 451.523 2.751 0 40 JFAB biogenic CC(C)n1nccc1C(=O)N1CCCCNC(=O)c2cc(Cl)ccc2OC[C@H](C)NC(=O)C1 643558833 GJATWAQLMACDMA-INIZCTEOSA-N 475.977 2.667 0 40 JFAB CC1(C)NC(=O)N(C[C@@H](O)CN(c2cccc3ccccc23)S(=O)(=O)c2ccccc2)C1=O 1305685 KUEBVMNUAIPCJZ-GOSISDBHSA-N 467.547 2.726 0 40 JFAB COc1ccc(Oc2c(C)oc3cc(OCC(=O)N[C@@H]4CCS(=O)(=O)C4)ccc3c2=O)cc1 9051993 WMJIWCVSAHCPNW-OAHLLOKOSA-N 473.503 2.584 0 40 JFAB CC[C@@H](C)[C@@H](CO)NC(=O)[C@@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(C)C 9130616 AQVNHODNCSDOBO-HHLMGXLOSA-N 461.628 2.699 0 40 JFAB O=C([C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 9252779 KNLKIPRAGKQZBM-QGZVFWFLSA-N 486.569 2.733 0 40 JFAB COc1cc(N)c(Cl)cc1C(=O)OCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9373007 GTMAUTNFGYBULC-UHFFFAOYSA-N 467.931 2.511 0 40 JFAB O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)C1CCN(S(=O)(=O)c2cccs2)CC1 9373075 ZIZHBDNCGRKWCB-UHFFFAOYSA-N 483.637 2.572 0 40 JFAB O=C(/C=C/c1ccccc1)N1CCC(C(=O)N2C[C@H](C(=O)N3CCOCC3)Oc3ccccc32)CC1 9579882 WCHDUGVXBNTLHC-CFQHJMILSA-N 489.572 2.591 0 40 JFAB O=C(Nc1ccc2nc(N3CCOCC3)sc2c1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 9593769 JGVZXBXJGUUGEQ-OAHLLOKOSA-N 480.546 2.896 0 40 JFAB C[C@H](Sc1nnc(-c2ccncc2)n1C1CC1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 9728305 UTUCGQXRXFHGMN-KRWDZBQOSA-N 498.634 2.689 0 40 JFAB COc1cc([C@H]2Nc3ccccc3C(=O)N2C[C@H]2CCCO2)ccc1OCC(=O)N1CCOCC1 9740841 GZHNYCFLJWBCBG-CLOONOSVSA-N 481.549 2.678 0 40 JFAB O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 9765515 ATFXKARKPIOMKM-FQEVSTJZSA-N 498.026 2.916 0 40 JFAB CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)CC(=O)Nc1ccc(N2CCOCC2)cc1 9798177 QEWLDQBOAGTQQZ-UHFFFAOYSA-N 466.460 2.931 0 40 JFAB COc1ccc(CCn2c(C)cn3c4c(=O)n(CCc5ccccc5)c(=O)n(C)c4nc23)cc1OC 9829454 GUKYVDQRUAKUBP-UHFFFAOYSA-N 487.560 2.960 0 40 JFAB CSc1nc2nc(C)c(CC(=O)N3CCC(C(=O)Nc4ccc5c(c4)OCO5)CC3)c(C)n2n1 9865327 KOTUJZMLEYMLSA-UHFFFAOYSA-N 482.566 2.612 0 40 JFAB Cc1cc(C)cc(-n2nnnc2SCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c1 9865435 RDBHKOAIGGSLDJ-UHFFFAOYSA-N 472.596 2.794 0 40 JFAB COc1ccc(C(=O)NCCc2nnc(SCC(=O)Nc3ccc(F)c(F)c3F)n2C)cc1 9952891 PPMLRYSBUFVNQL-UHFFFAOYSA-N 479.484 2.944 0 40 JFAB CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(=O)n2cc(Br)ccc2n1 9957697 YGBPRALOJKAVLV-LJQANCHMSA-N 483.322 2.729 0 40 JFAB CCc1sc2nc(SCC(=O)N3CCNC3=O)n(-c3cccc(OC)c3)c(=O)c2c1C 10213044 SDCASOMYNPHMMN-UHFFFAOYSA-N 458.565 2.971 0 40 JFAB O=C(CSc1ncnc2c1nnn2Cc1ccc(F)cc1)NCc1ccc2c(c1)OCO2 11758500 OMHQKBZXMHDUPQ-UHFFFAOYSA-N 452.471 2.546 0 40 JFAB C[C@@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)C1=O 11858189 CBEQXUDURRPQFL-LLVKDONJSA-N 459.343 2.562 0 40 JFAB COc1ccc(S(=O)(=O)[C@@H](CNS(=O)(=O)c2ccc(OC)cc2OC)c2cccnc2)cc1 11907061 DTUIWSSNLKWXFO-QFIPXVFZSA-N 492.575 2.601 0 40 JFAB O=C(Cn1cnc2c(Cl)cc(Cl)cc2c1=O)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 12698292 VEEJTGNBLXEXBU-CQSZACIVSA-N 458.367 2.662 0 40 JFAB O=c1c(Br)c(Br)cnn1C[C@@H](O)COc1cccc(Br)c1 12748082 HGGATFXMWBHYQR-SECBINFHSA-N 482.954 2.971 0 40 JFAB CCCCn1c(=O)n(C[C@@H](O)COc2ccc(C(C)(C)C)cc2)c(=O)c2c1ncn2CCOC 12805166 VEOPVCXVUYJZGT-LJQANCHMSA-N 472.586 2.544 0 40 JFAB COc1cc(/C=C/C(=O)O[C@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)ccc1O 12851461 OELSYOVTDPZQET-SICOMBFOSA-N 451.479 2.782 0 40 JFAB CC(C)CN(C(=O)COc1ccccc1C(=O)NCc1ccccc1)[C@H]1CCS(=O)(=O)C1 12877356 WOTSOZLUWKSSTE-FQEVSTJZSA-N 458.580 2.667 0 40 JFAB Cc1ccc(NC(=O)[C@@H](C)SCC(=O)Nc2ccc(F)cc2)cc1S(=O)(=O)N1CCOCC1 12932795 RBRDTEAALNSQTR-MRXNPFEDSA-N 495.598 2.854 0 40 JFAB CC(C)CN(C(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1N)[C@H]1CCS(=O)(=O)C1 13069860 LTAFMIYIXSFJGS-SFHVURJKSA-N 479.672 2.720 0 40 JFAB CSCC[C@H](NC(=O)COc1ccccc1)C(=O)OCC(=O)N1c2ccccc2NC(=O)C1(C)C 13147734 KWNJAHHEVXPCFB-IBGZPJMESA-N 499.589 2.610 0 40 JFAB O=C(CSc1nnnn1-c1ccc(Cl)cc1)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 13413609 FQKLSYASZHXGER-QGZVFWFLSA-N 456.915 2.701 0 40 JFAB CN(CC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCCO2)C1=NS(=O)(=O)c2ccccc21 14021311 BDIZYVVZSVIULU-SFHVURJKSA-N 455.536 2.592 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)o3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 14257334 MSNHETKJVMHXIZ-SRKIZSPNSA-N 468.531 2.717 0 40 JFAB CCC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2ccc3c(c2)OCCO3)CC1 14271733 BDJKDAIEIPCXFE-UHFFFAOYSA-N 454.552 2.643 0 40 JFAB C[C@@H](OC(=O)c1cccc(S(=O)(=O)N(C)c2cccc(Cl)c2)c1)C(=O)N1CCOCC1 15224857 LDDMINOIPFOFOI-OAHLLOKOSA-N 466.943 2.569 0 40 JFAB COc1ccc(CN2C(=O)[C@@H]3[C@H](C(C)C)N[C@]4(C(=O)Nc5c(Cl)cccc54)[C@@H]3C2=O)cc1 15957772 AVFBUDDCGRBDQG-LYXWCMDISA-N 453.926 2.925 0 40 JFAB biogenic CCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1 16678228 KDRLRDUWQPRGQH-UHFFFAOYSA-N 451.976 2.756 0 40 JFAB COc1cc(C(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC 17050853 TTYLEAHCFZCGPT-UHFFFAOYSA-N 490.578 2.674 0 40 JFAB CCOC(=O)c1ccc(/N=c2\sc(C(=O)OC)cc(=O)n2Cc2ccc3c(c2)OCO3)cc1 17747488 BPKFVEYHURNAKF-VHXPQNKSSA-N 468.487 2.883 0 40 JFAB CCn1c(SCC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)nnc1[C@@H](C)NC(=O)c1ccccc1 18201368 GGXWGKLUBDKHQX-OAHLLOKOSA-N 493.593 2.710 0 40 JFAB CCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=S)N2CCN2CCOCC2)cc1 19810021 ODQFOTPJIZJIKM-JOCHJYFZSA-N 482.606 2.748 0 40 JFAB CCOC(=O)C1CCN(C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cc(C)ccc2OC)CC1 22246862 QWGPOBUCMQPQMC-NRFANRHFSA-N 488.606 2.695 0 40 JFAB CCOC(=O)N1CCC(NC(=O)c2ccc(S(=O)(=O)NCCc3cccs3)cc2)CC1 24649470 CWZSTYLVEUDRSB-UHFFFAOYSA-N 465.597 2.620 0 40 JFAB CCc1sc(C(=O)NCC(=O)N2CCN(Cc3nc(-c4ccsc4)no3)CC2)cc1C 24770691 HGDLQZSTVVLWBG-UHFFFAOYSA-N 459.597 2.805 0 40 JFAB COc1ccccc1N(CCC(N)=O)C(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1 24989174 WWNQYOJFDPJVKC-UHFFFAOYSA-N 459.568 2.782 0 40 JFAB CCS(=O)(=O)N1C[C@H](C(=O)Nc2ccccc2C(=O)N2CCCCC2)Oc2ccccc21 26112839 DZQHZJXKTZVVJW-OAQYLSRUSA-N 457.552 2.869 0 40 JFAB COc1ccc(C(=O)CCNc2ccc(S(=O)(=O)Nc3nc(OC)cc(OC)n3)cc2)cc1 26959163 ZLMWDBWQJMLOGL-UHFFFAOYSA-N 472.523 2.988 0 40 JFAB Cc1c(C(=O)NCCCN2CCN(c3ncccn3)CC2)cnn1-c1cccc(C(F)(F)F)c1 30646150 LDOWGHGMBVOZQG-UHFFFAOYSA-N 473.503 2.932 0 40 JFAB CC(C)C[C@H](C(=O)N1CCC(NS(=O)(=O)c2ccccc2)CC1)N1C(=O)c2ccccc2C1=O 32865916 QFDSUTRMJORPTB-JOCHJYFZSA-N 483.590 2.667 0 40 JFAB O=C1C[C@H](C(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)CN1Cc1ccccc1 32992623 BEGFUWLAIWEHNP-SFHVURJKSA-N 495.523 2.587 0 40 JFAB COc1ccc(-c2noc(-c3ccc(=O)n(CC(=O)N4CCN(c5ccccc5)CC4)c3)n2)cc1 33293177 REWMOOHFIUVHJS-UHFFFAOYSA-N 471.517 2.923 0 40 JFAB CC(=O)c1c(C)[nH]c(C(=O)CN2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)c1C 36386957 GWXLHVREPPHDJE-UHFFFAOYSA-N 455.939 2.816 0 40 JFAB COc1ccc([C@H](C)NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1OC 44885155 QEMALYDYEWVJRU-AWEZNQCLSA-N 468.959 2.869 0 40 JFAB CCCCn1c(N2CCN(Cc3c(Cl)cccc3Cl)CC2)nc2c1c(=O)[nH]c(=O)n2C 56952408 LDBUSNKGCUGISR-UHFFFAOYSA-N 465.385 2.852 0 40 JFAB O=C(CN1CCN(C(=O)c2ccccc2)CC1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 62734780 PYSAZRWCSPQSTI-UHFFFAOYSA-N 484.622 2.648 0 40 JFAB COCCn1/c(=N/C(=O)c2ccc(Br)s2)sc2cc(S(N)(=O)=O)ccc21 100872926 DMVRTWPWXPFPBR-SDXDJHTJSA-N 476.399 2.562 0 40 JFAB COc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)N[C@H](C(=O)N3CCCCC3)C(C)C)CC2)cc1 101476543 LCPONFJLYBFGDK-MZKRTTBSSA-N 493.670 2.933 0 40 JFAB O=C(Nc1nnc(S(=O)(=O)Nc2ccccc2C(=O)N2CCCC2)s1)c1ccccc1 223564431 QAQLMWTUFVGNQE-UHFFFAOYSA-N 457.537 2.827 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 223785385 XYUPJCNFYWKCAR-SFHVURJKSA-N 463.575 2.762 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 224036264 MRANDAOKCVBAPK-GOSISDBHSA-N 493.601 2.934 0 40 JFAB CN1CCN(S(=O)(=O)c2cc(C(=O)NCc3cccc(CN4CCCC4)c3)ccc2Cl)CC1 224628989 WWOJOSVKZXONCO-UHFFFAOYSA-N 491.057 2.802 0 40 JFAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1nc(-c2ccc(OC)cc2)no1 224706673 JYHNHTSHRDQGFP-LJQANCHMSA-N 474.539 2.615 0 40 JFAB CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225414977 STLKIGJVDSNTCA-BDTNDASRSA-N 469.582 2.670 0 40 JFAB CC(C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 225691202 ZHJDRLJNQYXPHJ-QGZVFWFLSA-N 481.565 2.715 0 40 JFAB CC(=O)N[C@@]12CNCC[C@@H]1[C@@H](c1ccccc1)N(C(=O)C1(c3cccc(F)c3)CCOCC1)C2 257260846 LERUMOZWVNLGGO-FKCDAAJZSA-N 465.569 2.942 0 40 JFAB COc1cccc(CN(C(=O)CN(c2ccc(F)c(F)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1 260713450 DHKVDABYTSJPDV-MRXNPFEDSA-N 497.564 2.681 0 40 JFAB COc1cccc(CN(C(=O)CN(c2ccccc2F)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)c1 260794949 OGSWFDIJEIXUGM-QGZVFWFLSA-N 493.601 2.932 0 40 JFAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(C)CC3)c(Cl)c2)cc1 408636869 VFXLRZLESOTWEH-UHFFFAOYSA-N 467.975 2.692 0 40 JFAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H](C(C)C)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 408668870 VTEZIWRLSWVPBC-VFNZAUBDSA-N 496.560 2.957 0 40 JFAB COC(=O)C[C@H](c1ccc(OC)c(OC)c1OC)c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O 604405199 MUWIAHKRABDDMF-QGZVFWFLSA-N 471.510 2.549 0 40 JFAB biogenic CN1CCN(C(=O)Cn2ccnc2)CCOc2ccc(-c3cncnc3)cc2Cc2cccc(c2)C1=O 643581444 BWBUMVWZYNFTRO-UHFFFAOYSA-N 496.571 2.924 0 40 JFAB C[C@@H]1CN(CCOc2ccc(CCNC(=O)N3CCC4(CC3)C[C@H](O)CCO4)cc2)C[C@@H]1C 1685931935 MHCRLQCSOPVCAC-FUPPJEDESA-N 459.631 2.911 0 40 JFAB CO[C@H]1C=C[C@@](C)(O)[C@H](SC[C@H](NC(C)=O)C(=O)O)CC(=O)O[C@H](C)[C@@H](C)CCC=C1C 1772591815 QOVSNKZSGKQJRI-DCNCENIDSA-N 471.616 2.698 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2[C@@H]1c1cccs1 631645 MNHYOKMKEXYYDA-JKALPCAWSA-N 470.572 2.877 0 40 JFAB O=S(=O)(c1cccc(-c2nn(CN3CCc4ccccc4C3)c(=S)o2)c1)N1CCOCC1 3243722 UEUVWAIMZJHKEW-UHFFFAOYSA-N 472.592 2.909 0 40 JFAB COc1ncn([C@H]2C[C@@H](OC(=O)c3ccc(C)cc3)[C@@H](COC(=O)c3ccc(C)cc3)O2)c(=O)n1 5124789 ZUWKKHQJSZOTKK-NJDAHSKKSA-N 479.489 2.634 0 40 JFAB CC(=O)OCCNC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)cc1 6073875 HULUXVQLCWAMFI-YVLHZVERSA-N 475.295 2.628 0 40 JFAB COc1ccc(-c2nnn(CC(=O)N(c3cccc(O)c3)[C@H](C)C(=O)NCCC(C)C)n2)cc1OC 6134063 DTVURYLUJOSUIE-QGZVFWFLSA-N 496.568 2.647 0 40 JFAB COc1ccc(S(=O)(=O)N(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)C[C@H]2CCCO2)cc1 6239914 KRZPHLAMZRYMBM-GOSISDBHSA-N 472.519 2.635 0 40 JFAB O=C(Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)C1=Cc2cc(Cl)ccc2OC1 8855644 HBZOODMQJMPOEM-UHFFFAOYSA-N 452.891 2.915 0 40 JFAB COCCNC(=O)NC(=O)COC(=O)c1ccc(OCc2ccccc2Cl)c(OC)c1 9179410 WUNQFQJEHTUCFM-UHFFFAOYSA-N 450.875 2.557 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1 9193507 ZYJHURQKXKWPOP-UHFFFAOYSA-N 465.597 2.672 0 40 JFAB COc1ccc(NC(=O)[C@H](C)Sc2nnc(CNC(=O)c3ccccc3OC)n2C)cc1 9328647 QSJXVYQDJKFJNJ-AWEZNQCLSA-N 455.540 2.882 0 40 JFAB COc1ccc(CC[C@@]2(C)NC(=O)N(Cc3nc(N)nc(Nc4ccc(C)cc4)n3)C2=O)cc1 9378767 OLQAWHFIMKGKKI-XMMPIXPASA-N 461.526 2.958 0 40 JFAB O=C(CSc1nnnn1C[C@H]1CCCO1)Nc1ccccc1C(=O)NCc1ccccc1 9550163 CGSFVANBTKKTDA-QGZVFWFLSA-N 452.540 2.513 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)Nc3cccc(C(=O)NC4CC4)c3)CC2=O)cc1 9713721 PGOONHVJSFIOEE-GOSISDBHSA-N 498.605 2.601 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)Nc2ccccc2F)cc1 9745578 RLVJZWCJZZKPBZ-INIZCTEOSA-N 463.531 2.523 0 40 JFAB COc1ccc(C(=O)NCc2c(C)nn(Cc3ccccc3)c2C)cc1S(=O)(=O)N1CCOCC1 9799177 MBRMZONIMPRVMR-UHFFFAOYSA-N 498.605 2.508 0 40 JFAB Cc1ccc(C2=NN(C(=O)Cn3nnc(-c4ccc(C(N)=O)cc4)n3)[C@@H](c3ccco3)C2)cc1 9834351 PYQSOMCZRIPCGF-HXUWFJFHSA-N 455.478 2.718 0 40 JFAB Cc1nc(-c2ccc(CNC(=O)Cn3c(=O)ccn(Cc4ccccc4)c3=O)s2)cs1 9866054 YYEPWZWPFWAQTI-UHFFFAOYSA-N 452.561 2.868 0 40 JFAB C[C@H](NC(=O)c1ccc(NC(=O)CSc2nncn2C)cc1)c1ccc(-n2cncn2)cc1 11407292 PUVNCBVMBRGNGM-HNNXBMFYSA-N 462.539 2.618 0 40 JFAB CCOc1ccc(NC(=O)CCc2nc3ccccc3c(=O)n2C)cc1S(=O)(=O)N1CCCC1 12792640 ZVRJWJOLTFQHSV-UHFFFAOYSA-N 484.578 2.688 0 40 JFAB COc1cccc(NC(=O)N2CCC(NC(=O)[C@@H](Cc3ccccc3OC)NC(C)=O)CC2)c1 13085272 XOVLZCMGOVFHGI-JOCHJYFZSA-N 468.554 2.564 0 40 JFAB C[C@@H](NC(=O)c1ccccc1NC(=O)COC(=O)CN1C(=O)NC2(CCCC2)C1=O)c1ccccc1 13131033 UCKRHNLVCKXJIL-QGZVFWFLSA-N 492.532 2.524 0 40 JFAB O=c1[nH][nH]c(=O)c2cc(-n3nc(/C=C/c4ccccc4)n[n+]3-c3cc4cccsc-4n3)ccc12 13527681 SWSYSPOJUDSOQI-DHZHZOJOSA-O 466.506 2.806 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)cc1 13668897 JRFAJSUCZRWIGV-UHFFFAOYSA-N 465.416 2.514 0 40 JFAB O=C(c1ccc2nc(C(F)(F)F)[nH]c2c1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 13735971 XULHPLZXLNBHEK-SFHVURJKSA-N 460.412 2.706 0 40 JFAB CC(=O)Nc1ccc(-c2ccc(S(=O)(=O)N3CCC[C@@H](C(=O)N4CCOCC4)C3)cc2)cc1 14208930 KTKVBCQVMHZBPW-OAQYLSRUSA-N 471.579 2.572 0 40 JFAB COc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2ccc(Cl)cc2)c1 16960632 HHXXSPIYQQGXOQ-UHFFFAOYSA-N 498.952 2.628 0 40 JFAB O=C1NC(=O)[C@]2(Cc3c(nc4ccccn4c3=O)N3CCc4ccccc4[C@@H]32)C(=O)N1C1CCCCC1 16975338 ZVQDVVATILRBAW-SKCUWOTOSA-N 497.555 2.752 0 40 JFAB COc1ccc(N2C(=O)[C@@H]3N=NN(CC(=O)Nc4c(C)cc(C)cc4C)[C@H]3C2=O)cc1OC 18100307 DLRLJOYQLCQUEJ-NHCUHLMSSA-N 451.483 2.561 0 40 JFAB COc1ccc(-c2n[nH]c(SCC(=O)N3CCN(CC(=O)Nc4c(C)cccc4C)CC3)n2)cc1 19317555 IVVJJUKBBKWEOY-UHFFFAOYSA-N 494.621 2.972 0 40 JFAB C[C@H]1CCC=C2C[C@H]3OC(=O)[C@@H](CN4CCN(Cc5ccc6c(c5)OCO6)CC4)[C@H]3[C@H](O)[C@@]21C 19369818 OSFUKEIVCIPOJC-UFYUJEOSSA-N 468.594 2.818 0 40 JFAB Cc1ccc(N2CCN(C(=S)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)C[C@H]2C)cc1 20367594 ZMTGELIRLWDURQ-LJQANCHMSA-N 474.652 2.923 0 40 JFAB COc1ccc(CNC(=O)C2CCN(S(=O)(=O)Cc3cccc(C)c3)CC2)c(OC)c1OC 20483189 QJALJBJZNNFYST-UHFFFAOYSA-N 476.595 2.879 0 40 JFAB COc1ccc([C@@H]2CCCN2CC(=O)NN2C(=O)N[C@@](C)(CCc3ccccc3)C2=O)cc1 24821661 AKAKWSWTQSFPHA-OFVILXPXSA-N 450.539 2.807 0 40 JFAB COc1cc2c(cc1OC)-c1c(c(C(=O)N[C@@H]3CCS(=O)(=O)C3)nn1-c1ccc(F)cc1)C2 32102032 FUWMUQFGPJVRKJ-OAHLLOKOSA-N 471.510 2.517 0 40 JFAB Cc1nc2c(C(=O)NCCCn3ccnc3)nc(-c3cccs3)cc2n1[C@@H]1CCS(=O)(=O)C1 32616022 NNHJNDUEVOIDEL-MRXNPFEDSA-N 484.607 2.844 0 40 JFAB CC1CCN(C(=O)[C@H](C)OC(=O)c2ccc(Cl)c(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)c2)CC1 34896166 SGBKTCUAFICRQR-ZACQAIPSSA-N 487.018 2.942 0 40 JFAB CCOc1ccc2[nH]c(=O)c([C@H]3c4cc(OC)c(OC)cc4CCN3S(C)(=O)=O)cc2c1 35314702 JVWYUBIZNPCKQQ-JOCHJYFZSA-N 458.536 2.851 0 40 JFAB COc1ccc(-c2cc3c4nn(CC(=O)Nc5cccc(C(C)=O)c5)c(=O)n4ccn3n2)cc1 38487553 OAAUVXGBJIBBTP-UHFFFAOYSA-N 456.462 2.661 0 40 JFAB CCOC(=O)c1c(C)oc2nc(COC(=O)c3c[nH]c4cc(OC)c(OC)cc4c3=O)nc(N)c12 40090144 VEOPTKTWRSTADH-UHFFFAOYSA-N 482.449 2.506 0 40 JFAB COCc1nn2c(nnc3c(=O)n(CCCN4CCOCC4)ccc32)c1-c1ccc(Cl)cc1 40396227 TZKLXFPQHHWEEL-UHFFFAOYSA-N 468.945 2.628 0 40 JFAB CCC[C@H](NC(N)=O)C(=O)Nc1ccc(OC)c(S(=O)(=O)Nc2ccccc2Cl)c1 58215349 FNYMVBNHULLRRL-HNNXBMFYSA-N 454.936 2.925 0 40 JFAB CC(=O)c1cc2c(cc1NC(=O)Cn1c(=O)n(-c3ccccc3F)c(=O)c3sccc31)OCO2 67217945 CEYASNLVVGVLPM-UHFFFAOYSA-N 481.461 2.923 0 40 JFAB CCOc1cc(C(=O)NCCc2nnc3n2CCCCC3)ccc1OCC(=O)N1CCCCC1 69947066 FPLASVYBKFZQAG-UHFFFAOYSA-N 469.586 2.767 0 40 JFAB COc1ccc(CCNC(=O)COC(=O)COc2ccc(I)cc2)cc1OC 72330978 CCAQHVYAKBTJFQ-UHFFFAOYSA-N 499.301 2.589 0 40 JFAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3coc(NC(=O)c4cc(C)on4)n3)cc2)nc(C)n1 90583030 FBZZNODSQBPYFA-UHFFFAOYSA-N 497.493 2.683 0 40 JFAB O=S(=O)(NCC[C@@H](O)c1cc2ccccc2o1)c1ccc(N2CCCCS2(=O)=O)cc1 96097305 BKKHPMDJGPMKAB-LJQANCHMSA-N 464.565 2.765 0 40 JFAB CCOC(=O)c1c(C2CC2)csc1NC(=O)COC(=O)CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O 102128976 RVMIIWAUGZSWFD-GJZGRUSLSA-N 474.535 2.625 0 40 JFAB CC(C)(C)OC(=O)NCCCN1N=N[C@@H]2C(=O)N(c3c(F)c(F)c(F)c(F)c3F)C(=O)[C@@H]21 102797367 BEEQSDWXRXZNCB-GXTWGEPZSA-N 463.363 2.590 0 40 JFAB CCOc1ccccc1NC(=O)CSc1nnc([C@@H](CO)NC(=O)c2ccc(OC)cc2)n1CC 107783993 XXJSKDVINRRDGA-LJQANCHMSA-N 499.593 2.900 0 40 JFAB COC(=O)CSc1nnc(NC(=O)CCCN(c2ccc(Cl)cc2)S(C)(=O)=O)s1 222823849 SDCRBVJYCLKIOW-UHFFFAOYSA-N 479.005 2.642 0 40 JFAB O=C(Nc1nnc(S(=O)(=O)NCCOc2ccc(F)cc2)s1)c1ccccc1Cl 225192819 MBOOKZVJPMVLMN-UHFFFAOYSA-N 456.908 2.940 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(N4CCN(C)CC4)cc3)C2)cc1 225527119 AOLYJWVTHPTWBK-HXUWFJFHSA-N 456.612 2.786 0 40 JFAB COc1ccccc1N1CCN(S(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)CC1 225853462 OYLMAMNREWVIDF-UHFFFAOYSA-N 473.580 2.618 0 40 JFAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCCSc1ncn[nH]1)c1ccc(Cl)cc1 226050507 AFYILJYYJZEBCT-UHFFFAOYSA-N 496.014 2.879 0 40 JFAB Cc1cccnc1C(=O)N1CC[C@H](Oc2ccc(F)cc2)[C@@H](CC(=O)N2CCN(C)CC2)C1 257289310 PYCBEZMHHVAULC-UGKGYDQZSA-N 454.546 2.603 0 40 JFAB CCOc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O 260727157 IKXCHPTWBZJULP-GOSISDBHSA-N 493.601 2.932 0 40 JFAB CC(=O)c1cccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2)c1 408658876 JDUZQEGYNCMWJP-BSWISCRUSA-N 458.470 2.996 0 40 JFAB COc1ccc(C(=O)Nc2ccc(C(N)=O)cc2)cc1S(=O)(=O)NCCc1ccccc1 408713812 ZAMQVHBREZYVSF-UHFFFAOYSA-N 453.520 2.567 0 40 JFAB C[C@@]1(CO)CN(C(=O)c2ccc(Cl)cc2)C[C@@H]2CN(C(=O)CCc3ccccc3)CCN21 514290437 ZQYVOFJONNLWAP-DHLKQENFSA-N 455.986 2.692 0 40 JFAB biogenic,in-vitro Cc1cccc(N2CCC(O)(CN3CCOC[C@](O)(COc4ccc(F)c(C)c4)C3)CC2)c1 585284549 YAFQIHDKUXWTKA-SANMLTNESA-N 458.574 2.916 0 40 JFAB COc1ccc2nnc(CCCC(=O)N3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@@H]56)[C@@H]43)n2n1 1547138156 SMUJURNZQKMKBE-AJGMTHFWSA-N 450.587 2.877 0 40 JFAB biogenic COc1ccc(Cl)cc1C(=O)OCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 3497918 BIDYAJOFBJFTQC-UHFFFAOYSA-N 452.916 2.929 0 40 JFAB CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@H](C)C(=O)O 5461472 ZBAUSFDBAKHCHV-BVYCBKJFSA-N 483.565 2.644 0 40 JFAB COc1ccccc1CCNC(=O)C(=O)NC[C@H](c1ccco1)S(=O)(=O)c1ccc(C)cc1 8601288 RLEJFBORZNRXHL-JOCHJYFZSA-N 470.547 2.587 0 40 JFAB CN(Cc1nc2ccccc2s1)C(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCCCO3)C1=O 8751157 APJMSOKFUNMIAS-DEOSSOPVSA-N 480.546 2.883 0 40 JFAB Cc1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)c3ccc(Br)cc3)CC2=O)cc1 8927544 ILVNWNBEDRNDGC-MRXNPFEDSA-N 459.296 2.677 0 40 JFAB O=C1COc2ccc(C(=O)COC(=O)c3nn(Cc4ccccc4)c(=O)c4ccccc34)cc2N1 9137584 RYJLTANSJRAELU-UHFFFAOYSA-N 469.453 2.815 0 40 JFAB CCCCc1nc2ccccc2n1CC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 9155973 JTSCIWVSWGGTKX-UHFFFAOYSA-N 470.595 2.716 0 40 JFAB CCc1cc2c(SCC(=O)N(C[C@@H]3CCCO3)[C@@H]3CCS(=O)(=O)C3)ncnc2s1 9633669 CSNCQQQHVRVYIQ-KGLIPLIRSA-N 455.627 2.541 0 40 JFAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccc(-n2ccnc2)cc1 9672132 ZGHIRMYRKJRWGI-GOSISDBHSA-N 496.589 2.922 0 40 JFAB CCN(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1F)[C@@H]1CCS(=O)(=O)C1 9713629 VIAAOFHGAZMQJX-OAHLLOKOSA-N 475.567 2.653 0 40 JFAB COc1ccc(CCC(=O)N2CCN(c3ncnc4c3nnn4-c3ccc(OC)cc3)CC2)cc1 9850503 QNTVJXUPGTVIQD-UHFFFAOYSA-N 473.537 2.509 0 40 JFAB Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3cc4ccccc4o3)C2=O)c(C)n1[C@H]1CCS(=O)(=O)C1 9908590 CLGYYDMAWDEJHW-XDHUDOTRSA-N 483.546 2.861 0 40 JFAB COCCn1c(S[C@@H](C)C(=O)Nc2sc3c(c2C(N)=O)CCC3)nnc1-c1ccncc1 10021802 DWCYIZYRVJLSTI-LBPRGKRZSA-N 472.596 2.755 0 40 JFAB COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1 10078117 YIWVKGFEXSHKRV-UHFFFAOYSA-N 475.586 2.892 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CNc3ccccc3Br)CC2)cc1 11621269 LKTORPYTTVYONT-UHFFFAOYSA-N 452.374 2.703 0 40 JFAB COc1cc([C@H]2NC(=O)N[C@](O)(C(F)(F)F)[C@@H]2C(=O)c2ccccc2)cc(OC)c1OC 11859117 YCKJNMILXDCOQM-RZQQEMMASA-N 454.401 2.816 0 40 JFAB CCCCCC(=O)Nc1ccc(C(=O)CN2C(=O)N[C@@](C)(c3cccc(-n4cnnn4)c3)C2=O)cc1 12746003 BEDNDUPESMAYOI-VWLOTQADSA-N 489.536 2.831 0 40 JFAB COc1cc(Cl)c(C)cc1NC(=O)CN1CCN(S(=O)(=O)Cc2ccccc2)CC1 12887063 JSYWOMFESFVCTQ-UHFFFAOYSA-N 451.976 2.743 0 40 JFAB C[C@@H](OC(=O)CSCCc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 14245183 BNALZJNSWOWXAD-GOSISDBHSA-N 492.619 2.554 0 40 JFAB CS(=O)(=O)N(CCCC(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1)c1ccc(F)cc1 14400458 ZJSJRRUHZHROBX-IBGZPJMESA-N 477.558 2.919 0 40 JFAB COc1ccc(NC(=O)Cn2cc(OC)c(=O)cc2CN2CCN(c3ccc(F)cc3)CC2)cc1 16954123 WYEBKDAEHXOMAZ-UHFFFAOYSA-N 480.540 2.966 0 40 JFAB O=c1[nH]c2cc3c(cc2cc1CN(CCc1ccccc1)Cc1nnnn1C[C@H]1CCCO1)OCO3 20109426 ZVJVNSZHSNKLLR-OAQYLSRUSA-N 488.548 2.667 0 40 JFAB C[C@@H](Sc1nnc2n1CCCCC2)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 22134385 DAPKDJODVIZBMB-CQSZACIVSA-N 473.584 2.715 0 40 JFAB CN(c1ccc(OCC(=O)Nc2ccc(I)cc2)cc1)S(C)(=O)=O 22230539 BFVQCJSZUXARRA-UHFFFAOYSA-N 460.293 2.705 0 40 JFAB CCS(=O)(=O)N(CC(=O)N[C@@H](C)c1ccc(OC)c(OC)c1)c1ccc2c(c1)OCCO2 22526568 DGOPOCAFULSAOM-HNNXBMFYSA-N 464.540 2.509 0 40 JFAB CCOC(=O)N1CCN([C@@H](c2ccc(OC)c(OC)c2)c2c(O)cc(C)n(CC)c2=O)CC1 22697322 ZNMRHXXZIQHBBC-QFIPXVFZSA-N 459.543 2.763 0 40 JFAB Cc1ccc(OCc2nc(CC(=O)N3CCN(c4ncnc5c4cnn5C)CC3)cs2)cc1 23463183 NIUUKZNRZUCFDR-UHFFFAOYSA-N 463.567 2.599 0 40 JFAB COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)Cc3c(C)nn(-c4ccccc4)c3C)CC2)c1 24315736 WGCZDLOIYJHXCB-UHFFFAOYSA-N 498.605 2.582 0 40 JFAB CC[C@H](C)NC(=O)CCn1c(=O)c2ccccc2n2c(SCC(=O)NCCC(C)C)nnc12 33292168 NPDLBLRLTNIZKO-INIZCTEOSA-N 472.615 2.603 0 40 JFAB COc1ccc(OC)c(S(=O)(=O)N(CC(=O)NCCCOC(C)C)Cc2ccccc2)c1 33829032 NTBHBICSQRAOFL-UHFFFAOYSA-N 464.584 2.826 0 40 JFAB O=C(Cc1ccc(-c2nn3c(CC(=O)N4CCCCC4)nnc3s2)cc1)N1CCCCC1 41126951 JMERIGKWGGDEQE-UHFFFAOYSA-N 452.584 2.963 0 40 JFAB CCCn1c(CN2CCC[C@@H]2CN2C[C@H](C)O[C@H](C)C2)nc2cc(S(=O)(=O)N(C)C)ccc21 48263706 YXHWKPYAVWPRED-HSALFYBXSA-N 477.675 2.770 0 40 JFAB O=C([C@@H]1CC(=O)N(c2cccc(Br)c2)C1)N1CC(c2nc(-c3ccncc3)no2)C1 49032014 NZMPKWODERFYKS-CQSZACIVSA-N 468.311 2.873 0 40 JFAB COc1ccc(CNC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccc(F)c(F)c2)cc1 51316825 SXPVWPJZASXKDL-UHFFFAOYSA-N 457.462 2.804 0 40 JFAB C[C@@H](C(=O)Nc1ccc2c(c1)OCO2)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 57290015 MQCDEDXFCHRBFT-INIZCTEOSA-N 481.940 2.764 0 40 JFAB Cc1nc(-c2ccc(F)cc2)n(CC(=O)NCc2cccc(Br)c2)c(=O)c1CCO 67301129 LMXHYJMBDCPADH-UHFFFAOYSA-N 474.330 2.972 0 40 JFAB COc1ccc(CC(=O)N2CCC[C@H]2C2CCCCC2)cc1S(=O)(=O)N1CCOCC1 69980049 HIQRSPDCLIUGOR-FQEVSTJZSA-N 450.601 2.830 0 40 JFAB CC[C@H]1CCCCN1C(=O)Cn1c(=O)n(CC(=O)NC2CCCC2)c(=O)c2oc3ccccc3c21 72332017 XFKJZOPSTYBQAB-SFHVURJKSA-N 480.565 2.759 0 40 JFAB COC(=O)C[C@@H](c1cc2ccc(OC)cc2[nH]c1=O)c1c(O)nc2ccc(Cl)cn2c1=O 96115225 QEUAYNYBVYVGIB-AWEZNQCLSA-N 455.854 2.599 0 40 JFAB biogenic C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)O[C@H](C)C(=O)Nc3sccc3C(N)=O)cc2)C1 104275909 CUZXEUJOUKUTJZ-QLFBSQMISA-N 493.607 2.698 0 40 JFAB O=C(O)Cn1cc([C@@H](C(=O)O)N2CCN(Cc3cccnc3)CC2)c2cc(Br)ccc21 110063051 OVTDFYLNYJBZKY-NRFANRHFSA-N 487.354 2.827 0 40 JFAB O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2)C1)Nc1cc(Cl)ccc1Cl 139002352 JKRYOPUALVTFGE-CYBMUJFWSA-N 450.278 2.669 0 40 JFAB COC(=O)[C@H]1CN(C(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2)c2ccccc2O1 222628551 IAFPOHCAWXDEIK-JOCHJYFZSA-N 488.562 2.644 0 40 JFAB C[C@H](C(=O)NCCN1CCOCC1)N(Cc1ccccc1)C(=O)COc1ccccc1Cl 222727731 GIXIJRFJCFYOHA-LJQANCHMSA-N 459.974 2.585 0 40 JFAB COc1ccc2cc(S(=O)(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)ccc2c1 223260291 BUTFHQIKAKLNLJ-UHFFFAOYSA-N 460.577 2.852 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O 223663132 NGWZNLMYLDUXJE-GOSISDBHSA-N 473.595 2.517 0 40 JFAB COc1ccc(-c2nnc(NC(=O)[C@@H]3CN(S(C)(=O)=O)c4ccc(C)cc4O3)s2)cc1 223735504 QUBJAZSPENSQOT-KRWDZBQOSA-N 460.537 2.688 0 40 JFAB C[C@@H](NC(=O)[C@@H](C)N(c1cccc(Cl)c1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 223849345 DIBHRAZDPOQAFZ-ZIAGYGMSSA-N 458.989 2.775 0 40 JFAB COc1ccc(N(CC(=O)NCCOc2ccc(C)c(Cl)c2)S(C)(=O)=O)c(OC)c1 224130263 ZJNNORXMPNTDRP-UHFFFAOYSA-N 456.948 2.627 0 40 JFAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1cc(C(=O)OC)ccc1OC 225162178 AWRJWCNYUVGKIJ-SFHVURJKSA-N 450.513 2.674 0 40 JFAB CCOc1ccc2ccccc2c1C(=O)NCCN1CCN(C[C@@H](O)COC(C)(C)C)CC1 244909742 ATKPQJQJULRIGM-OAQYLSRUSA-N 457.615 2.762 0 40 JFAB O=C(CN1CCCC1)N1CCC(COc2ccc(Cl)cc2)(CC(=O)N2CCOCC2)CC1 257344294 ZWMNQIAPRSFHBF-UHFFFAOYSA-N 464.006 2.672 0 40 JFAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCC(C(N)=O)CC3)cc2)cc1Cl 408602785 IXSVQAPEJFFRSK-UHFFFAOYSA-N 465.959 2.552 0 40 JFAB COc1ccc(F)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc3c(c2)OCCO3)C1 408713741 RIMZJIQGROXDLU-CQSZACIVSA-N 450.488 2.645 0 40 JFAB Cc1c(N(CC(=O)N2CCCCC2)S(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C 408788476 FSOVVJUQBBHNID-UHFFFAOYSA-N 468.579 2.692 0 40 JFAB O=C(CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)NCCNc1ncccn1 604404621 GDLXEDRZOIYSFT-JOCHJYFZSA-N 456.506 2.600 0 40 JFAB biogenic CCOC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1 797238 GYECZDBDNACRPM-UHFFFAOYSA-N 452.916 2.790 0 40 JFAB COc1ccc2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCc4ccccc43)c(=O)[nH]c2c1 890503 VKBLGFUVFAIWBN-CVDCTZTESA-N 458.522 2.854 0 40 JFAB O=C(CCS(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 2732405 FSAJBAHXYBTEKV-UHFFFAOYSA-N 451.551 2.746 0 40 JFAB O=C(CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O)NCc1ccc2c(c1)OCO2 3454189 BJSFZUFDVCUGFD-UHFFFAOYSA-N 471.513 2.808 0 40 JFAB CC(=O)OC[C@@H]1O[C@@H](c2cccc3c2c2ccccc2n3S(=O)(=O)c2ccccc2)[C@@H](O)[C@@H]1O 5760717 JUURWDHVEPLGIB-VHXCZSFDSA-N 481.526 2.756 0 40 JFAB CC(=O)NC1=NN(C(C)=O)[C@@]2(S1)C(=O)N(CCCOc1cccc(C)c1)c1ccccc12 8843696 CJYZYNZHJBYICS-QHCPKHFHSA-N 452.536 2.966 0 40 JFAB Nc1nc(CN2CCN(c3cccc(Cl)c3)CC2)nc(Nc2ccc3c(c2)OCCO3)n1 9111177 JJQRTNISJZYLQG-UHFFFAOYSA-N 453.934 2.944 0 40 JFAB COc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2ccc3c(c2)OCO3)cc1Cl 9126722 XDZDIYZJSCOZOM-UHFFFAOYSA-N 479.880 2.733 0 40 JFAB Cc1cc(SCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)nc2ccccc12 9491387 NGOJKXJJYRSDPJ-UHFFFAOYSA-N 461.547 2.779 0 40 JFAB O=C(O)c1ccc(Cl)c(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1 9495849 DFRFJGPPVHNUOS-UHFFFAOYSA-N 480.926 2.849 0 40 JFAB COc1ccc(C2(CN3C(=O)N[C@@H](CCC(=O)NCc4ccc(F)cc4)C3=O)CCOCC2)cc1 9530786 WXFJQEJEYNEIIS-QFIPXVFZSA-N 483.540 2.900 0 40 JFAB C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)OCc3nnc(-c4ccccc4)o3)c2)C[C@@H](C)O1 9562576 RAFAGDIULAWRSR-HZPDHXFCSA-N 457.508 2.892 0 40 JFAB O=C(NCCc1ccc2c(c1)OCCO2)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1 9594688 RFWBQFIYOULTIV-UHFFFAOYSA-N 496.541 2.638 0 40 JFAB CC[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N(C)CC(=O)Nc2ccccc2SC)C1=O 9640688 XRZDDVQRSGMFST-QHCPKHFHSA-N 472.542 2.802 0 40 JFAB O=C(CSc1nnc(N2CCOCC2)n1-c1cccc(F)c1)N1CCC(c2ccccc2)=N1 9725198 DEELTNPVCBNDBG-UHFFFAOYSA-N 466.542 2.972 0 40 JFAB Nc1c(N(Cc2ccco2)C(=O)C[C@H]2OC(=O)c3ccccc32)c(=O)[nH]c(=O)n1Cc1ccccc1 9814482 CZHOXPMVVDYPOF-HXUWFJFHSA-N 486.484 2.595 0 40 JFAB Cc1ccc(-n2nc(C)c(NC(=O)CN3C(=O)N[C@@]4(CCOc5ccccc54)C3=O)c2C)cc1 9983422 CAYNFQNBSSIIIB-RUZDIDTESA-N 459.506 2.966 0 40 JFAB COc1ccc2nc(N3CCN(C(=O)[C@H]4CCCN4S(=O)(=O)c4cccs4)CC3)sc2c1 10187091 BULGLNWIZPHABT-QGZVFWFLSA-N 492.648 2.868 0 40 JFAB CC(C)(C)c1cc(CCC(=O)OCC(=O)N[C@H]2CCS(=O)(=O)C2)cc(C(C)(C)C)c1O 11759803 SBHWPAGSUOMUIW-INIZCTEOSA-N 453.601 2.766 0 40 JFAB CCOc1ccc2nc(SCC(=O)N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)[nH]c2c1 12535419 HGGQCMGURVSUQH-NRFANRHFSA-N 482.562 2.565 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)OCC(=O)NC34CC5CC(CC(C5)C3)C4)c2)C[C@@H](C)O1 12563761 WIUMKRWSZZEIMG-QNHLVXOGSA-N 490.622 2.726 0 40 JFAB Cc1sc2ncnc(N[C@@H](C)C(=O)N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)c2c1C 12795777 DKTZVEVMEDKVTE-KXBFYZLASA-N 481.578 2.619 0 40 JFAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)CCN3C(=O)NC4(CCCC4)C3=O)cc2)C1 14077910 HHBLYMNSCCQUAW-CALCHBBNSA-N 476.599 2.546 0 40 JFAB COc1ccc(-c2noc(CN3CCN(C(=O)C[C@@H]4Sc5ccccc5NC4=O)CC3)n2)cc1 14490293 GXHANUZPWNIBFL-FQEVSTJZSA-N 479.562 2.893 0 40 JFAB O=C(CCS(=O)(=O)c1ccc2c(c1)OCCO2)Nc1cccc(I)c1 15305284 RBTDNXFBLLZPRG-UHFFFAOYSA-N 473.288 2.865 0 40 JFAB CCOc1ccc(NC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1S(=O)(=O)N1CCCC1 15788317 IGIKNOFCNNBTPY-UHFFFAOYSA-N 480.608 2.981 0 40 JFAB Cc1ccc(/C=C/S(=O)(=O)NCC(=O)NCc2ccc(C(=O)N3CCCCC3)cc2)cc1 16142776 YJAOMZLZQOQBAX-DTQAZKPQSA-N 455.580 2.828 0 40 JFAB O=C(NCCCc1ccccc1)C(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1cccs1 16689710 IUIUAAPREYMRGY-IBGZPJMESA-N 463.625 2.547 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3c(C(N)=O)oc4ccccc34)cc2)C[C@@H](C)O1 16837326 DFUMADAKLCDFKJ-OKILXGFUSA-N 457.508 2.582 0 40 JFAB 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CCOC(=O)N1CCN(c2ncnc3c2sc2nc(N4CCOCC4)c4c(c23)CCC4)CC1 20444424 MUAWYOBOTZTSCH-UHFFFAOYSA-N 468.583 2.843 0 40 JFAB COc1ccc(N2C(=O)/C(=C/NCCCN3CCOCC3)c3ccccc3C2=O)c(OC)c1 20504057 VCMMBQMEKYRBMK-HEHNFIMWSA-N 451.523 2.544 0 40 JFAB CCOc1ccccc1C(=O)NCC(=O)Nc1cc(S(=O)(=O)Nc2ccccc2OC)ccc1O 22196875 BRRUCJCLGMFGKM-UHFFFAOYSA-N 499.545 2.969 0 40 JFAB CCOc1ccc(Oc2ccc(NC(=O)C3=NN([C@@H]4CCS(=O)(=O)C4)C(=O)CC3)cc2)cc1 22402287 YHKFBMFMRIEOGA-QGZVFWFLSA-N 471.535 2.982 0 40 JFAB CCOC(=O)c1ccoc1COC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1 22617967 YWRUIAHJJKCEEK-UHFFFAOYSA-N 450.513 2.664 0 40 JFAB CCOc1cc2c(cc1CNC(=O)CN1C(=O)N[C@@](C)(c3ccc(C)cc3)C1=O)O[C@H](C)C2 23846057 GIRXBVXAAPJMKE-CPJLOUKISA-N 451.523 2.801 0 40 JFAB COC(=O)c1ccc(CN2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)cc1 25381553 RWDSVWVAEYKOTI-UHFFFAOYSA-N 453.358 2.742 0 40 JFAB CCCn1c(N2CCN(C(=O)COc3c(C)cccc3C)CC2)nc2cc3c(cc2c1=O)OCCO3 28558641 AUXVNVBDHBSEFD-UHFFFAOYSA-N 492.576 2.922 0 40 JFAB Cc1nc2c(c(C)nn2C)c(C)c1CCC(=O)N1CCN(CC(=O)Nc2cccc(F)c2)CC1 34889284 RXOPVQAOOKORHU-UHFFFAOYSA-N 466.561 2.748 0 40 JFAB Cc1nc(NC(=O)Cc2csc(NC(=O)c3ccc4c(c3)OCO4)n2)sc1C(=O)N(C)C 36709180 SFOSNPFZBNRJSE-UHFFFAOYSA-N 473.536 2.772 0 40 JFAB CCOC(=O)Cn1cc(/C=C2/C(=O)N(C)C(=S)N2CC(=O)OC)c2cc(Br)ccc21 39556364 KJEUPRYXKHGCRK-APSNUPSMSA-N 494.367 2.540 0 40 JFAB Cc1cc(NC(=O)CN(C)C(=O)c2cc(S(=O)(=O)Nc3ccccc3F)ccc2C)no1 40013158 HOFLSPMTABVLGE-UHFFFAOYSA-N 460.487 2.942 0 40 JFAB COc1cccc(C(=O)N2CCN(Cc3cc(=O)n4nc(-c5cccc(OC)c5)sc4n3)CC2)c1 41085889 YAJLKYMIAWBGMC-UHFFFAOYSA-N 491.573 2.793 0 40 JFAB C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)N1CCCN(C(=O)Nc3cccc(Cl)c3)CC1)C2=O 62580399 FILPEIHJLLLPHX-WAIKUNEKSA-N 475.977 2.907 0 40 JFAB O=C(COc1ccc(Cl)cc1Cl)NC[C@@]12C=C[C@H](O1)[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@H]12 100041615 FELFTSHHDGBNSM-SODVOOIJSA-N 487.339 2.997 0 40 JFAB O=C(O)CCCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@@H](c2cccs2)c2sc(=O)[nH]c2S[C@H]31 100902045 XEIVENHSMBTYFE-STAIJTIZSA-N 476.601 2.836 0 40 JFAB COc1cccc(N(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1 224122067 AHTOMPDMVCKYAJ-FQEVSTJZSA-N 489.638 2.959 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 224759967 QCZLUPKZOBLLQS-GOSISDBHSA-N 463.575 2.844 0 40 JFAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 225239808 YYKSUYIRFHFLOX-DLBZAZTESA-N 489.569 2.692 0 40 JFAB COC(=O)[C@H]1CN(C(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccccc2)c2ccccc2O1 226026938 QTUTVIUOSPQOBW-HSZRJFAPSA-N 498.532 2.984 0 40 JFAB Cc1cc(NC(=O)[C@H]2[C@@H]3C(=O)N([C@H](C(=O)NC4CCCC4)c4ccc(F)cc4)C[C@@]34C=C[C@H]2O4)no1 245227905 YGGQLDKANGSLLH-AEVFZYLXSA-N 494.523 2.643 0 40 JFAB C[C@]1(O)COC2(CCN(C(=O)c3ccc(-c4ccc(Cl)cc4)o3)CC2)C[C@@H]1NS(C)(=O)=O 257255756 KISFRSFQJIQONQ-FPOVZHCZSA-N 482.986 2.664 0 40 JFAB CC(=O)N[C@@]12CN(CC(=O)Nc3cc(F)ccc3C)CC[C@@H]1[C@@H](c1ccccc1)N(C(C)=O)C2 257339566 ZCHROJBUZUSTLW-DNRSQYFGSA-N 466.557 2.873 0 40 JFAB O=C(NCCCN1CCOCC1)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2ccccc2Cl)C1 408576320 GLFWWWMVBQFDPG-GOSISDBHSA-N 484.984 2.784 0 40 JFAB Cc1ccc(C)c(N(CCCC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)S(C)(=O)=O)c1 408706416 OZRQZVZWDAHQHA-UHFFFAOYSA-N 467.613 2.884 0 40 JFAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C(N)=O)CC2)c2ccc(Br)cc2)cc1 409024856 IGLQIDGZCMMHQL-UHFFFAOYSA-N 494.411 2.677 0 40 JFAB Cc1cc(C(=O)N2CCN(Cc3nc(-c4cccc(C(F)(F)F)c4)no3)CC2)ccc1-n1cnnn1 642165562 CBWFWUASWXATMG-UHFFFAOYSA-N 498.469 2.998 0 40 JFAB CN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)CCCn3cccn3)CCO2)C1=O 643555584 BYXKPIXQWIVWDX-RUZDIDTESA-N 454.571 2.525 0 40 JFAB CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3cnc(C)nc3C)CCO2)C1=O 643556332 JJVWJPNIOTWRBP-AREMUKBSSA-N 466.582 2.959 0 40 JFAB Cn1c(C(F)(F)F)nc2cncc(C(=O)N[C@@H](C(N)=O)c3cccc(Br)c3)c21 1125516717 MZXOJRYXICBGCU-GFCCVEGCSA-N 456.222 2.706 0 40 JFAB Cc1cc(C(=O)NCc2noc([C@@H]3CCC(=O)N3Cc3ccc(OC(F)(F)F)cc3)n2)n(C)n1 1775963937 KPMLIDCATWKJSK-HNNXBMFYSA-N 478.431 2.804 0 40 JFAB biogenic,in-vitro O=C(OCCN1C(=O)c2ccccc2C1=O)[C@@H]1CS[C@@]2(c3ccc(F)cc3)CCC(=O)N12 3367266 NBRGLYBTTFVVKR-FDDCHVKYSA-N 454.479 2.556 0 40 JFAB CCOC(=O)[C@](NC(=O)Nc1nc(OC)cc(OC)n1)(Oc1ccc(F)cc1)C(F)(F)F 4208058 DTADQFVMAICIIZ-KRWDZBQOSA-N 462.356 2.655 0 40 JFAB CCN(C(=O)COC(=O)c1ccc2c(c1)nc(C)n2-c1ccccc1)[C@@H]1CCS(=O)(=O)C1 5981462 VDWIGNZYZFQQKB-LJQANCHMSA-N 455.536 2.526 0 40 JFAB CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2cccn(Cc3ccc(Cl)cc3)c2=O)cc1 8600316 UJPRSTXIVXOILT-UHFFFAOYSA-N 459.911 2.627 0 40 JFAB CCc1nc2ccccc2c(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c1C 8829616 ZDHZJUSCIZSHGD-UHFFFAOYSA-N 497.573 2.922 0 40 JFAB CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1 8952683 QSZOYEJHIWWZBP-UXHICEINSA-N 475.586 2.586 0 40 JFAB biogenic COc1ccc(-c2coc3cc(OCC(=O)N4CCC(C(N)=O)CC4)ccc3c2=O)cc1OC 8991953 NGSMTDBILCWRLZ-UHFFFAOYSA-N 466.490 2.580 0 40 JFAB biogenic COc1ccccc1C[C@]1(C)NC(=O)N(CC(=O)N(C)Cc2ccccc2Br)C1=O 9113398 OJIPVPSSQIXJIO-QFIPXVFZSA-N 474.355 2.969 0 40 JFAB Cc1cccc(Nc2nnc(SCC(=O)c3c(N)n(CC(C)C)c(=O)n(C)c3=O)s2)c1 9128603 NFBKNVRDICMTOZ-UHFFFAOYSA-N 460.585 2.664 0 40 JFAB COc1ccc(Br)c(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)c1 9169518 JBJXVBGNKCYMPE-UHFFFAOYSA-N 485.356 2.740 0 40 JFAB O=C(COC(=O)CCNS(=O)(=O)c1ccc2ccccc2c1)Nc1ccc(N2CCOCC2)cc1 9493055 UVZIMTYLYBXSFD-UHFFFAOYSA-N 497.573 2.527 0 40 JFAB C[C@H](OC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1)C(=O)NC1CCCCC1 9493076 RISVYAKIHMHZQS-AWEZNQCLSA-N 486.550 2.651 0 40 JFAB C[C@@H]1CCC[C@@H](NC(=O)COC(=O)CCNS(=O)(=O)c2cccc(C(F)(F)F)c2)[C@@H]1C 9612440 SKLMEMUEYGVTPB-CKEIUWERSA-N 464.506 2.858 0 40 JFAB O=C(C[C@@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N=c2[nH]c3ccccc3[nH]2)cc1 9731564 NAFRMNSTCQRJFJ-SFHVURJKSA-N 462.535 2.660 0 40 JFAB O=S(=O)(NC[C@@H](c1ccco1)S(=O)(=O)c1cccs1)c1ccc2c(c1)OCCO2 9741305 MCNFRGSIONSGGL-KRWDZBQOSA-N 455.535 2.606 0 40 JFAB O=C(CCNS(=O)(=O)c1ccc2c(c1)CCCC2)Nc1cccc(S(=O)(=O)N2CCCC2)c1 9882314 YDUYRNHQMXNQGD-UHFFFAOYSA-N 491.635 2.657 0 40 JFAB CCCCN(C(=O)CSCc1c(C)noc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9883592 JUVPCYUHIIXYRW-UHFFFAOYSA-N 471.583 2.838 0 40 JFAB Cc1ccc(C(=O)[C@H](OC(=O)CNC(=O)CNS(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1 10041811 DYUFRONZSBZKHE-AREMUKBSSA-N 494.569 2.865 0 40 JFAB C[C@@H](NC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)c1ccc(-n2cncn2)cc1 10228650 YYHXWIJHVJAYLU-CQSZACIVSA-N 485.474 2.818 0 40 JFAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCc2ccc(NC(=O)c3ccco3)cc2)cc1 11535240 XNTRXUJTFSYVIL-HNNXBMFYSA-N 457.508 2.524 0 40 JFAB COc1ccc(CCC(=O)N2CCN(c3ncnc4c3nnn4-c3ccc(F)cc3)CC2)cc1 11665870 KFWNWCFBZGEUJT-UHFFFAOYSA-N 461.501 2.640 0 40 JFAB O=C(Cn1nc(-c2cccs2)c2sc(N3CCOCC3)nc2c1=O)NCCc1ccccc1 11666263 LDAGAEZSHVKZMG-UHFFFAOYSA-N 481.603 2.777 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(S[C@@H](C)C(=O)NC[C@@H]1CCCO1)n2CC 12544427 UMQYBLSNBUKPJJ-HOTGVXAUSA-N 468.645 2.863 0 40 JFAB COc1ccccc1NC(=O)N1CCC(NC(=O)[C@@H](Cc2cccc(C)c2)NC(C)=O)CC1 13084998 YNKXTIZOZJXLOK-JOCHJYFZSA-N 452.555 2.864 0 40 JFAB CCOC(=O)CN(C(=O)CSc1nnnn1-c1cc(C)ccc1OC)c1ccc(F)cc1 13096256 LYLHNSNMDHWTJZ-UHFFFAOYSA-N 459.503 2.807 0 40 JFAB COCCN(C(=O)CCC(=O)Nc1ccccn1)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccc(C)cc1 13501318 PALKRCQGVHNVOO-PXDATVDWSA-N 482.581 2.620 0 40 JFAB COc1ccc(C2(CN3C(=O)N[C@H](CCC(=O)NCc4ccccc4)C3=O)CCOCC2)cc1 13570224 WKXPKMHNNUHJCX-JOCHJYFZSA-N 465.550 2.760 0 40 JFAB biogenic O=C(Nc1nccs1)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 13629356 LGTNCMSKZXAHIM-CTNGQTDRSA-N 498.630 2.910 0 40 JFAB COc1ccccc1Oc1c(C)oc2cc(OCC(=O)N[C@H]3C=CS(=O)(=O)C3)ccc2c1=O 13727164 QFMVNCKJKDUXPZ-HNNXBMFYSA-N 471.487 2.708 0 40 JFAB COc1ccc(C(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(C(C)(C)C)cc3)C2)cc1 13856733 VIUDWPFANRGRKB-GOSISDBHSA-N 452.507 2.912 0 40 JFAB O=C(c1cccc(S(=O)(=O)NCc2ccco2)c1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 14170963 SDWNUNMERBNKFT-UHFFFAOYSA-N 480.546 2.878 0 40 JFAB COc1ccccc1NC(=O)c1ccc(NC(=O)CCn2[nH]c(=O)c3ccccc3c2=O)cc1 14245419 NZFKNNVIDUYQJB-UHFFFAOYSA-N 458.474 2.980 0 40 JFAB CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)N2CCC[C@@H]2C(=O)O)CC1 15959762 YEPOGTXYAXRJEE-CSODTCANSA-N 467.607 2.924 0 40 JFAB biogenic O=C(NC[C@@H]1COc2ccccc2O1)c1ccc(C(=O)NC[C@@H]2COc3ccccc3O2)cc1 16524980 LOUGWBHIBWYNAS-WOJBJXKFSA-N 460.486 2.826 0 40 JFAB CCN(Cc1ccccc1)[C@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)c1nnnn1CCOC 20084215 WFECJCLILSAWNJ-JOCHJYFZSA-N 462.510 2.501 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccccc3-n3ccnc3C)C2)cc1 20110896 RNMNHXHEIAYLAU-FQEVSTJZSA-N 468.579 2.906 0 40 JFAB COc1cc([C@H](c2nnnn2C(C)(C)C)N2CCN(Cc3ccncc3)CC2)cc(OC)c1OC 22928727 BRVZBUKYASAXKF-JOCHJYFZSA-N 481.601 2.756 0 40 JFAB O=C1CCc2cc(C(=O)N3CCN(S(=O)(=O)c4ccc(Br)s4)CC3)ccc2N1 25041215 YMBNXUPDILQXRV-UHFFFAOYSA-N 484.397 2.542 0 40 JFAB CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)OCc1noc(-c3ccsc3)n1)n2C 32754389 CCEOOJAJTNRIDA-UHFFFAOYSA-N 475.552 2.611 0 40 JFAB CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCN(C(=O)c2ccccc2OC(F)F)CC1 32909925 JPXBYZPRQAWDNS-INIZCTEOSA-N 453.486 2.972 0 40 JFAB CCOC(=O)[C@@H](c1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 35349137 WFPZKQRFPFAQAU-OAQYLSRUSA-N 480.970 2.722 0 40 JFAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)N1CCc2[nH]cnc2[C@H]1c1cccc(OC)c1OC 36592846 YSVIVDAIQRUAAN-DENIHFKCSA-N 464.522 2.868 0 40 JFAB biogenic COc1cccc2cc(C(=O)N3CCC4(CC3)OCCN4S(=O)(=O)c3cccs3)c(=O)oc12 38634441 YIUOYGXFNRVNKQ-UHFFFAOYSA-N 490.559 2.517 0 40 JFAB CC(C)Cn1c(CCC(N)=O)nn(CN2CCC[C@H](C(=O)Nc3ccc(Cl)cn3)C2)c1=S 40149218 MDJYYLGIYDJELC-HNNXBMFYSA-N 480.038 2.845 0 40 JFAB O=C([C@H](OCC(F)(F)F)c1ccccc1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 48355756 YXVAFELFFRYNTF-GOSISDBHSA-N 466.485 2.720 0 40 JFAB Cc1cccc(N(C)C(=O)Cn2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)c3sccc32)c1 57428206 MKPSOXSQQDHHEG-UHFFFAOYSA-N 463.515 2.973 0 40 JFAB COc1ccc(-c2cc3nn(CC(=O)NCc4ccc(F)c(Cl)c4)c(=O)n3c(C)n2)cc1 67226636 MNIRFDBUSMWSLI-UHFFFAOYSA-N 455.877 2.984 0 40 JFAB COc1ccc(CNC(=O)Cn2c(=O)n(CCc3cccs3)c(=O)c3ccccc32)cc1OC 67689512 ZMZRZWKJUOUHRF-UHFFFAOYSA-N 479.558 2.801 0 40 JFAB NC(=O)[C@H]1CC(C(=O)NCc2ccc(Cn3cnc4ccccc43)cc2)=NN1c1ccccc1 84549263 VMMHGGFSBPRLDU-XMMPIXPASA-N 452.518 2.821 0 40 JFAB COCCn1/c(=N/C(=O)c2cc(OC)cc(OC)c2)sc2cc(S(C)(=O)=O)ccc21 100872753 SPRDIYYXDSJYQL-MRCUWXFGSA-N 450.538 2.511 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 222843314 IZHBZVKGHSIKOV-INIZCTEOSA-N 482.002 2.586 0 40 JFAB CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225446386 JHWVVTRUHJBZPL-BDTNDASRSA-N 453.583 2.704 0 40 JFAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 225581908 ZYPOIYMUCXPVDV-MRXNPFEDSA-N 467.538 2.673 0 40 JFAB CN1CCN(C(=O)c2ccnc(-c3cncnc3)c2)C[C@@H]1C(=O)Nc1cccc(N2CCCC2)c1 257340374 ZFTAUTKDODBVEL-XMMPIXPASA-N 471.565 2.534 0 40 JFAB COc1ccccc1N(CC(=O)N(Cc1cccc(C)c1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O 260865679 CNIMXJGJRIVNIP-HXUWFJFHSA-N 489.638 2.959 0 40 JFAB COc1ccc(Cl)cc1N([C@@H](C)C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)S(C)(=O)=O 260937227 PRKGYOJJYBCMMG-KGLIPLIRSA-N 489.015 2.784 0 40 JFAB CCOc1ccc(C(=O)NC(=S)Nc2cc(C(=O)OC)ccc2N2CCN(C)CC2)cc1 408576308 XEEDHCXZZCLKOT-UHFFFAOYSA-N 456.568 2.751 0 40 JFAB COC[C@@H](C)NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(OC)c(Cl)c1 408618104 CRWPYNPSRBNVKD-MRXNPFEDSA-N 454.976 2.733 0 40 JFAB O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2)C1)Nc1cccc(Cl)c1Cl 408651340 DFBKURWAVCVKBN-CYBMUJFWSA-N 450.278 2.669 0 40 JFAB CC(=O)Nc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)cc2)cc1 408670972 XVYAUGPOABQRRQ-BSWISCRUSA-N 475.501 2.976 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)cc3O)c(=O)n2[C@H]1c1ccccc1OC(C)C 408829011 WUCMZGCMUHWGTN-NWKGEQBZSA-N 494.569 2.997 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(O)c3)c(=O)n2[C@@H]1c1ccc(OCC)cc1 408974978 HBTJTLRZKYEKHG-FBHQFGEZSA-N 464.543 2.903 0 40 JFAB COc1cc(CN2CCOC[C@@](O)(COc3ccc(F)cc3)C2)ccc1OCCn1cccn1 585273792 UQXXAMDSBZCPAI-RUZDIDTESA-N 471.529 2.752 0 40 JFAB Cc1cc(C)c2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)NCc3ccco3)cc2c1 875532 RGKAJHGHQWYLOJ-UHFFFAOYSA-N 454.596 2.947 0 40 JFAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)N[C@@H]1CCS(=O)(=O)C1 3531221 ZQMMELMJIHNGIN-MRXNPFEDSA-N 462.984 2.983 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1C(=O)CC2(CCCC2)C1=O 8728570 GGJRRDGWPJCXDV-UHFFFAOYSA-N 477.583 2.518 0 40 JFAB Cc1c(C)c2c(OCC(=O)NCCNC(=O)c3ccncc3)cc3c(c2oc1=O)CCC(C)(C)O3 8765420 GXMIXEZSEDMOSV-UHFFFAOYSA-N 479.533 2.833 0 40 JFAB biogenic COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@H]1c3ccccc3C=NN1[C@H]2C(=O)Nc1ccccc1 9158447 XJJNJJJWRUFWRO-UEQSERJNSA-N 494.507 2.991 0 40 JFAB COc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)Nc3cc(OC)c(OC)c(OC)c3)[C@H]4C2=O)cc1 9418720 GMMZHFWVQJPONG-CCIIEHSASA-N 466.490 2.646 0 40 JFAB O=C(C[C@@H](NC(=O)c1ccccc1)c1ccccc1)OCCN1C(=O)c2ccccc2S1(=O)=O 9645054 SYJPTKNUICKCAV-OAQYLSRUSA-N 478.526 2.936 0 40 JFAB O=C1O[C@H](CC(=O)N2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)c2ccccc21 9798264 ORFRAYJNVGDAQR-HXUWFJFHSA-N 464.909 2.836 0 40 JFAB COc1ccc(CCNC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(C)ccc3OC)C2)cc1OC 10059460 RTKMLLZVUPKLMY-IBGZPJMESA-N 476.595 2.780 0 40 JFAB COC(=O)C1=C(C(=O)c2ccc(Br)cc2)[C@H](c2ccccc2OC)n2nnnc2N1 10231986 VGKYJIBEKATMCP-KRWDZBQOSA-N 470.283 2.769 0 40 JFAB Cc1ccc(NC(=O)[C@@H](C)OC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1 10793688 WEUMJPLPAPJRSL-OAHLLOKOSA-N 466.943 2.853 0 40 JFAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1C(=O)CC2(CCCCC2)C1=O 12533891 YSBYEPALAZAISW-UHFFFAOYSA-N 473.570 2.969 0 40 JFAB O=C(Nc1ccc(N2CCCC2=O)cc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 12564737 RLQKMDDLWIUZAD-UHFFFAOYSA-N 498.605 2.687 0 40 JFAB CC(C)C(=O)NCCNC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc2ccccc2c1 12775575 HZZYDVQBBYIKRT-HSZRJFAPSA-N 467.591 2.618 0 40 JFAB Cc1c(C(=O)NC[C@H](c2ccc(F)cc2)N2CCOCC2)sc2nc3n(c(=O)c12)CCC3 12892790 STPSCIUXOIEKEX-QGZVFWFLSA-N 456.543 2.655 0 40 JFAB CS(=O)(=O)Nc1ccccc1C(=O)OCC(=O)/N=c1\sccn1Cc1ccccc1Cl 13095786 ASBACZDYOLUWSI-XDOYNYLZSA-N 479.967 2.907 0 40 JFAB CC[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CN2CCN(S(=O)(=O)c3cccc(F)c3)CC2)C1=O 13098122 KFSQGVFSWGXBPU-QFIPXVFZSA-N 494.976 2.600 0 40 JFAB O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCC(c2nc3ccccc3o2)CC1 13110016 GCQAIHAMPHTVFT-UHFFFAOYSA-N 455.536 2.869 0 40 JFAB CCC[C@H](C(=O)NC(C)(C)C)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(OC)cc1 13503025 BXMFYJSVFMFYRC-HXUWFJFHSA-N 479.599 2.679 0 40 JFAB COCCCNS(=O)(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(c3ccc(C)c(Cl)c3)C2)cc1 13568091 GSNJZKOFMCVBDK-INIZCTEOSA-N 479.986 2.955 0 40 JFAB O=C(CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccccc1)Nc1ccc(Cl)cc1 17192583 SMYWTCDOIFETAZ-UHFFFAOYSA-N 468.926 2.619 0 40 JFAB CCOc1ccccc1N1C(=O)C[C@H](N2CCC(n3nnc(-c4cccs4)n3)CC2)C1=O 18088196 MSTDQYQZGXEQQZ-KRWDZBQOSA-N 452.540 2.769 0 40 JFAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(C(N)=O)cc2)cc1C 20008990 NGHQFVXMWUDCTG-NRFANRHFSA-N 467.547 2.631 0 40 JFAB COc1ccc2[nH]c3c(c2c1)CCN[C@@H]3c1c(O)[nH]c(=O)n(-c2ccc(C)c(Cl)c2)c1=O 20611654 TYJMOHXGNLCVJR-HXUWFJFHSA-N 452.898 2.918 0 40 JFAB biogenic COc1ccc(CN2CCN(Cc3nc4cc(Cl)ccc4c(=O)[nH]3)CC2)c(OC)c1OC 22912361 HUAWOWHUGZAGOY-UHFFFAOYSA-N 458.946 2.920 0 40 JFAB COc1cc2[nH]c3c(=O)n(CC(=O)N4CCN(c5cccc(C)c5C)CC4)cnc3c2cc1OC 23126012 HPJPXUKNPIGQCN-UHFFFAOYSA-N 475.549 2.861 0 40 JFAB COc1ccc(CCN2C[C@@H](C(=O)OCc3nnc(-c4ccccc4)o3)CC2=O)cc1OC 32666526 OXTGEOYAGRZHRL-SFHVURJKSA-N 451.479 2.888 0 40 JFAB Cc1cc(C)c2cc(C(=O)O[C@@H](C)C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)[nH]c2c1 32853992 HWNQDHUSTCHWDX-SFHVURJKSA-N 469.563 2.863 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCO4)CC2)c(C)c1 35300813 NYVTYXZULCWEAG-JOCHJYFZSA-N 499.633 2.745 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H](C)OC(=O)c1ccc(CN2CCCC2=O)cc1 39977877 GLRKZPDXIPIZJF-QGZVFWFLSA-N 487.578 2.552 0 40 JFAB O=C(CCN1C(=O)CNC1=O)Nc1ccc(NC(=O)C2=Cc3cc(Br)ccc3OC2)cc1 40117587 HFGBPPBEMMOYQS-UHFFFAOYSA-N 499.321 2.744 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(N3CCCC3=O)c(C)c2)cc1 44948976 IPEWTOCTFXRPTK-UHFFFAOYSA-N 465.597 2.953 0 40 JFAB COc1ccc([C@H](CNC(=O)N2CCN(CC(=O)Nc3cccc(F)c3)CC2)N2CCCC2)cc1 57273966 ZSRICTJDJDZCRZ-DEOSSOPVSA-N 483.588 2.937 0 40 JFAB COc1ccc(CNC(=O)Cn2nc3c(-c4nc(-c5ccc(C)cc5)no4)cccn3c2=O)cc1 57503658 QBUYZBVDUVTEJY-UHFFFAOYSA-N 470.489 2.846 0 40 JFAB COCCn1nnnc1CN(Cc1ccc(F)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O 57615868 SDBUMJRTLZFNKC-UHFFFAOYSA-N 452.490 2.511 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)CN2CCN(c3cccc(OC)c3)CC2)c1 58160513 GZNSBIQSJJDFGT-UHFFFAOYSA-N 474.627 2.795 0 40 JFAB CCCS(=O)(=O)N1CCCC[C@H]1C(=O)OCc1csc(-c2ccc(S(C)(=O)=O)cc2)n1 95947498 DMDYYFNCHKLWRG-SFHVURJKSA-N 486.637 2.851 0 40 JFAB CC(=O)N1CCc2cc([C@H](O)CN3[C@@H]4CC[C@@H]3CC(O)(c3ccc5c(c3)OCO5)C4)ccc21 100492961 PYGZACYHCWQSAK-MQSCRBSSSA-N 450.535 2.872 0 40 JFAB Cc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(CCC(=O)O)C(=O)[C@H]45)[C@@H]32)cc1 100859933 MKXYAQWMYZNEGM-NITRGYAMSA-N 470.572 2.693 0 40 JFAB Cc1ccnc2nc(C(=O)Nc3ccc(S(=O)(=O)N[C@H](C)[C@H]4C[C@H]5CC[C@H]4C5)cc3)nn12 104894513 ZEHKJVUNCRHZCA-PASDCYSWSA-N 454.556 2.788 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 222370259 JLFMHKGRVOFMPO-QGZVFWFLSA-N 466.003 2.886 0 40 JFAB Cc1ccc(C)c(N(Cc2ccc(C(=O)NCCCN3CCOCC3)cc2)S(C)(=O)=O)c1 223225756 MECRIGJPYGFZTJ-UHFFFAOYSA-N 459.612 2.722 0 40 JFAB CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 223477308 NSSJQSBOQRSDME-NRFANRHFSA-N 459.612 2.665 0 40 JFAB Cc1cccc(CS(=O)(=O)N2CCC(C(=O)N[C@@H](C)c3ccc(S(C)(=O)=O)cc3)CC2)c1 223865587 IYXMUDNLPMNGIF-SFHVURJKSA-N 478.636 2.818 0 40 JFAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1)c1ccc(S(C)(=O)=O)cc1 223866017 XFTFGIOOXGGBOO-MRXNPFEDSA-N 482.599 2.648 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 223877119 STSLFYKJRVWGQL-GOSISDBHSA-N 463.575 2.698 0 40 JFAB CC[C@@H](C(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1cccc(OC)c1)S(C)(=O)=O 223881267 XRDPIJRISMROGF-YWZLYKJASA-N 468.597 2.521 0 40 JFAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 225005126 JLLWLAFQIKFARG-MSOLQXFVSA-N 471.579 2.553 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 225421650 CVEPRULDRIYVRO-QGZVFWFLSA-N 463.575 2.878 0 40 JFAB O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)NCCSc1ncn[nH]1 226003151 ULNMQLMCXMBHPJ-UHFFFAOYSA-N 480.015 2.600 0 40 JFAB COc1cc(CN(C)C(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)cc(OC)c1OC 226020163 LFRQZAIRPSCXJN-UHFFFAOYSA-N 456.948 2.645 0 40 JFAB CCC[C@]1(C(=O)OCC)N[C@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21 245230502 SXLYGBGVPSJFHR-IFOBJOEFSA-N 480.517 2.716 0 40 JFAB COc1ccc(C(=O)N2CC[C@H](Cc3nc(Nc4cc(C)n[nH]4)cc(N4CCN(C)CC4)n3)C2)cc1 257214467 CMCPIUIBLQQUIL-LJQANCHMSA-N 490.612 2.717 0 40 JFAB CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cccc(C(=O)OC)c1 408596098 ONQKIVYTZBXAOQ-UHFFFAOYSA-N 485.541 2.927 0 40 JFAB COc1cccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 408653719 AMBTYTCUQBCFER-HNBCFHINSA-N 474.513 2.595 0 40 JFAB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3cc(OC)c(OC)c(OC)c3)c2=O)=N1 409042187 BTYTWBHFRCDAKQ-PZHBDVNGSA-N 494.569 2.824 0 40 JFAB COCCCNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(OC)c(Cl)c1 409391719 OGWVSNOGTDBPPG-UHFFFAOYSA-N 454.976 2.735 0 40 JFAB COc1nn(C)cc1C(=O)N1CCC(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)CC1 618257301 UOPZUIJAJUPBPO-UHFFFAOYSA-N 486.926 2.923 0 40 JFAB CCN1CCN(CC(=O)N2CCC[C@]3(CCCCCOc4ccccc4C(=O)NC3)C2)CC1 643559473 JNEXEAGEJVWGGP-SANMLTNESA-N 456.631 2.616 0 40 JFAB CCC(=O)N1CCCN(C)CCCN(C(=O)c2ccc(=O)n(C)c2)Cc2cc(F)c(F)cc21 643581575 VWGFIQFOHJZWSU-UHFFFAOYSA-N 460.525 2.775 0 40 JFAB COc1ccc(CN2C[C@@H](CNC(=O)c3nnn(Cc4ccccc4)c3C3CC3)CC2=O)cc1 2298178378 LQLNRKOPEOYGMY-HXUWFJFHSA-N 459.550 2.991 0 40 JFAB COc1ccc(C(=O)COC(=O)c2ccc(Br)c(S(=O)(=O)N3CCOCC3)c2)cc1 3240221 LDYOVOOOPAAYGM-UHFFFAOYSA-N 498.351 2.518 0 40 JFAB O=S(=O)(c1ccccc1)N1CCC[C@@H](c2nc(O)c3nnn(Cc4ccccc4)c3n2)C1 6161941 SMVVBLBIFSEKDC-QGZVFWFLSA-N 450.524 2.544 0 40 JFAB COc1ccc2[nH]c(=O)c(CN(CCCO)S(=O)(=O)c3ccc(Br)cc3)cc2c1 6282511 SRBGLKHTMPCNEH-UHFFFAOYSA-N 481.368 2.873 0 40 JFAB C[C@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1)C2=O 8883923 ZGAHAXMCAPUVPX-FKIZINRSSA-N 457.499 2.758 0 40 JFAB CCOC(=O)C1=C(CSc2nnc3n(-c4ccccc4)c(=O)c4ccccc4n23)NC(=O)N[C@@H]1C 9224275 PSSPEEOPIGWAOZ-CQSZACIVSA-N 490.545 2.644 0 40 JFAB COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)N3C[C@]4(C)C[C@H]3CC(C)(C)C4)=C2)cc1OC 9290128 VCWBHFBQKHUVMG-WAIKUNEKSA-N 461.584 2.994 0 40 JFAB COc1ccc(NS(=O)(=O)c2ccc(Br)cc2Cl)cc1S(N)(=O)=O 9492334 UOGQOZLIZJJNAG-UHFFFAOYSA-N 455.739 2.559 0 40 JFAB CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)Nc2ccc(OC)c(OC)c2)c2ccccc21 9519581 ATXJJKBUFNDBRF-UHFFFAOYSA-N 487.578 2.939 0 40 JFAB CC1=C(C(=O)OC(C)C)[C@H](c2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC(C)C)cc2)NC(=O)N1 9579660 LMAFAFNDXVWHFP-PMACEKPBSA-N 470.526 2.846 0 40 JFAB CCn1c(SCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)nnc1-c1cccs1 9631248 JPMPOIDLIAJMLC-UHFFFAOYSA-N 493.636 2.778 0 40 JFAB CCN(C(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1C)[C@H]1CCS(=O)(=O)C1 9716866 QCSHFVIXWPNNPN-SFHVURJKSA-N 471.608 2.765 0 40 JFAB O=c1c2ccccc2nnn1CSc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2o1 9743396 PBQQMIUQQQSBAX-UHFFFAOYSA-N 457.537 2.857 0 40 JFAB COCCN(CCOC)C(=O)COc1c(I)cc(Cl)c2cccnc12 10276267 ZEMCBMRKKBBTPJ-UHFFFAOYSA-N 478.714 2.993 0 40 JFAB CCNc1ccc(S(=O)(=O)N(CC)CC)cc1NS(=O)(=O)c1ccc(C(=O)O)cc1 10513631 OQKDGYHNKAWSIL-UHFFFAOYSA-N 455.558 2.648 0 40 JFAB CC(=O)Nc1cccc(NC(=O)CSc2ncc(C(=O)Nc3ccccc3)c(=O)n2C)c1 12236771 YHRROJMJFCFGAZ-UHFFFAOYSA-N 451.508 2.722 0 40 JFAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)ccc1C 12529351 CUEMXNUBOXXMRD-ROUUACIJSA-N 485.562 2.918 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)cc1 12631418 UAZMTKNBDDIWBK-UHFFFAOYSA-N 451.570 2.929 0 40 JFAB O=C(O)c1ccc(S(=O)(=O)N2CCN(C(=O)Cc3ccc(Cl)cc3Cl)CC2)cc1 12851761 QWJQGHHTZZDKSF-UHFFFAOYSA-N 457.335 2.767 0 40 JFAB C[C@@H](NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)N1CCC[C@H]1C(=O)O 12882147 APFSPCUHSRKGGQ-MJGOQNOKSA-N 473.570 2.536 0 40 JFAB biogenic O=C(NCc1ccc2c(c1)OCCO2)C1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1 12999919 SBWAACBPAMDPFT-UHFFFAOYSA-N 468.934 2.967 0 40 JFAB CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CN1C(=O)N[C@@]2(C[C@@H](C)CC(C)(C)C2)C1=O 13021274 BNYPFGNKZYTQGQ-LFVRLGFBSA-N 464.513 2.889 0 40 JFAB CC(C)[C@@H](c1nnnn1C1CCCCC1)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 13498797 XQQCAIGGOIFSIE-QHCPKHFHSA-N 482.585 2.983 0 40 JFAB COc1ccc(OC)c([C@H](c2nnnn2C[C@H]2CCCO2)N2CCN(c3ccccc3F)CC2)c1 13504552 MSDWHBTYQJRGIL-NTKDMRAZSA-N 482.560 2.920 0 40 JFAB CCOC(=O)c1ccc(N2C(=O)C[C@H](Sc3cccc(NC(=O)/C=C/C(=O)O)c3)C2=O)cc1 13576248 HZRPPQMSKOAYRS-ZGKFYVQTSA-N 468.487 2.867 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3OC)c(=O)n2[C@H]1c1ccccc1 13739281 ADTJGAOQUXMTDR-IMEWXKHHSA-N 464.543 2.816 0 40 JFAB C[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1 14252565 WQSLXYZXWCTRME-OAHLLOKOSA-N 464.551 2.737 0 40 JFAB Cc1cccc2c(=O)n(CCC(=O)N(Cc3nc4ccccc4c(=O)[nH]3)C[C@H]3CCCO3)cnc12 16468669 CWWQEYHYCIBWIW-GOSISDBHSA-N 473.533 2.539 0 40 JFAB CC(C)[C@@H](NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccc(C2CCCCC2)cc1 18091698 ZKHHAXVSRGUEAT-OAQYLSRUSA-N 451.571 2.995 0 40 JFAB O=C(OCC(=O)N1CCN(c2ccccc2F)CC1)c1ccccc1I 19109036 BPFRKSVSPFSWRC-UHFFFAOYSA-N 468.266 2.936 0 40 JFAB C[C@H]1Cc2cc(C(=O)N(C)CC(=O)Nc3ccccc3Br)ccc2N1S(C)(=O)=O 20009217 AAIGWPSKPARRKH-ZDUSSCGKSA-N 480.384 2.870 0 40 JFAB COc1ccc(Cl)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1cccnc1 20009488 RBRBZVSSTPAVTI-IBGZPJMESA-N 459.955 2.950 0 40 JFAB O=C(NCCN1CCOCC1)c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1Br 20529008 ZQSQZCLDXLKLSV-UHFFFAOYSA-N 488.264 2.833 0 40 JFAB O=C(O)[C@H](c1c[nH]c2cc(OCc3ccccc3)ccc12)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 20677630 AJHSMUSJBIUUSD-CYFREDJKSA-N 483.590 2.677 0 40 JFAB CC(C)(C)OC(=O)[C@@H](CC(=O)N1CC[C@@H]1C(=O)OC(C)(C)C)NC(=O)OCc1ccccc1 22053606 XXDZPOFHAISDCM-QZTJIDSGSA-N 462.543 2.956 0 40 JFAB COC(=O)[C@H](c1ccccc1Cl)N1CCN(CN2C(=O)NC3(CCCCCC3)C2=O)CC1 22912084 RCVSKLKJLZQWBV-IBGZPJMESA-N 462.978 2.774 0 40 JFAB Cc1cc(SCC(=O)OCC(=O)NN2C(=O)NC3(CCCCC3)C2=O)c(C)cc1Br 23702998 ODBAVRDLQLNBSY-UHFFFAOYSA-N 498.399 2.987 0 40 JFAB O=C(c1ccccc1S[C@@H]1CCS(=O)(=O)C1)N1CCN(Cc2ccc3c(c2)CCO3)CC1 23866335 CPXIFCJIVAUIRF-HXUWFJFHSA-N 472.632 2.859 0 40 JFAB CCOC(=O)C1=C(CN(C)Cc2cc(C(=O)OC)c(C)o2)NC(=O)N[C@H]1c1ccc(OC)cc1 23990156 CATSUMBYWYIMHU-NRFANRHFSA-N 471.510 2.686 0 40 JFAB C[C@@H]1Cc2cc(S(N)(=O)=O)ccc2N1CC(=O)N1CCN(Cc2cccc3ccccc23)CC1 23990176 VZXXWVRKJQHEDY-LJQANCHMSA-N 478.618 2.583 0 40 JFAB COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)Cc3cccc(C)c3)CC2)cc1OC 24611884 QWEWNBXVHDZNPR-UHFFFAOYSA-N 460.596 2.913 0 40 JFAB biogenic COc1cc2c(cc1NC(=O)c1ccc(S(=O)(=O)N3CCNC(=O)C3)cc1)oc1ccccc12 24762401 VYVHVKRNEYUVEJ-UHFFFAOYSA-N 479.514 2.967 0 40 JFAB COc1ccc(CN2C(=O)/C(=C\NCCN3C(=O)CSC3=O)c3ccccc3C2=O)cc1 25227718 FLJCKORIGNQPCA-UNOMPAQXSA-N 451.504 2.504 0 40 JFAB COCC(=O)N[C@H]1CC[C@]2(C)CC[C@@H]([C@H](C)C(=O)NCc3ccc(OC)c(OC)c3)[C@H](O)[C@H]2[C@@H]1C 30883821 CQDKDTUUTFVPEQ-NHSZCXJYSA-N 490.641 2.911 0 40 JFAB biogenic,in-vitro COc1cc2c(cc1OC)-c1c(c(C(=O)NCCN3CCOCC3)nn1-c1ccc(F)cc1)C2 31810412 FKCSJQLINKPGLR-UHFFFAOYSA-N 466.513 2.662 0 40 JFAB COc1ccc(OCc2nnc(SCc3cc(=O)c4cc(C(N)=O)ccc4[nH]3)n2C)cc1 33007478 YIRWGSYMGUBCPT-UHFFFAOYSA-N 451.508 2.635 0 40 JFAB O=C(CCc1ccc(S(=O)(=O)NC2CC2)cc1)Nc1ccc(CC(=O)N2CCCC2)cc1 33103975 AGGPPDSLEGKPHE-UHFFFAOYSA-N 455.580 2.864 0 40 JFAB CN1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3ccccc3Cl)cc2)CC1 35681219 AKOXPAUQUTWZGD-IZZDOVSWSA-N 479.027 2.803 0 40 JFAB CN(CC(=O)N1CCN(CC(=O)Nc2cccc(F)c2)CC1)Cc1nc2ccccc2s1 36389638 HVOSGHMUAFICGK-UHFFFAOYSA-N 455.559 2.650 0 40 JFAB C[C@H](OC[C@@H](O)CN1CCN(S(=O)(=O)Cc2ccccc2)CC1)c1ccc(Cl)cc1 40023678 IBBHPIMJIOMVAY-AVRDEDQJSA-N 453.004 2.926 0 40 JFAB Cc1cc(S(N)(=O)=O)cc(NC(=O)CN[C@H](C(=O)Nc2ccccc2)c2ccccc2)c1C 40149536 PAKFJJZMUYJDPA-QHCPKHFHSA-N 466.563 2.859 0 40 JFAB O=C(Nc1ccccc1C(=O)N1CCCCC1)c1ccc(CS(=O)(=O)N2CCOCC2)cc1 44901870 ACBULTJXBGUESH-UHFFFAOYSA-N 471.579 2.727 0 40 JFAB CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(OC)cc3)N3CCC(O)CC3)cc2c1 57594876 KNRLOKWXRALICA-XMMPIXPASA-N 490.564 2.516 0 40 JFAB COc1ccc(Cn2nnnc2CN(Cc2cc3cc(OC)ccc3[nH]c2=O)C[C@H]2CCCO2)cc1 57607900 SIFISJYVBZQKJW-HSZRJFAPSA-N 490.564 2.761 0 40 JFAB CCOc1cccc(Cn2c(=O)c3sccc3n(CC(=O)NCc3ccccc3OC)c2=O)c1 67207189 JUCGZCFYHPGOJO-UHFFFAOYSA-N 479.558 2.997 0 40 JFAB O=C(NCCCNc1ccc(C(F)(F)F)cn1)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21 69968946 IJPZSOXSTNLKGV-INIZCTEOSA-N 481.500 2.632 0 40 JFAB Cc1cc(F)ccc1NC(=O)CN1N=C(c2nc(-c3ccc4c(c3)OCO4)no2)CCC1=O 72329681 BVLALWLJNPCKAN-UHFFFAOYSA-N 451.414 2.878 0 40 JFAB CN(C)c1ccc(C(=O)N2CCN(C(=O)c3nnn4c3CO[C@@H](c3ccc(Cl)cc3)C4)CC2)cc1 97138363 JKEXMACCWGQIGV-JOCHJYFZSA-N 494.983 2.867 0 40 JFAB O=C(NC1CCCCC1)[C@H]1N(c2cccnc2)C(=O)[C@@H]2[C@@H](C(=O)Nc3ccccc3F)[C@@H]3C=C[C@@]12O3 100431493 QPDUKYBTNFQFEO-NHEZYTHKSA-N 490.535 2.963 0 40 JFAB Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc2cc(S(C)(=O)=O)ccc21 100859737 OLCRVMRMENMTTI-DQRAZIAOSA-N 493.632 2.559 0 40 JFAB CCN1CCC(N(C)C(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)CC1 106167143 OSGDALUSAQFRRM-CWMMHYCISA-N 468.708 2.785 0 40 JFAB C[C@@H]1[C@@H](NC(=O)CN2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)CCC[C@H]1C 110521362 SRAOSMPBFFMRKS-GJYPPUQNSA-N 472.449 2.696 0 40 JFAB COc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc(I)c1O 205708313 UEGDUWNQLGPRJO-WUXMJOGZSA-N 477.276 2.993 0 40 JFAB CS(=O)(=O)N(CC(=O)NCc1nc(-c2ccccc2Cl)no1)Cc1ccccc1F 222997874 HQSHSRZZDJPUEG-UHFFFAOYSA-N 452.895 2.607 0 40 JFAB CCOc1cc(CNC(=O)CCc2cc(S(=O)(=O)N(C)C)ccc2OC)ccc1OC 223281641 GTVMZDDFNWYNIZ-UHFFFAOYSA-N 450.557 2.602 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 223986850 JVWYHNAHFLIXCB-SFHVURJKSA-N 475.611 2.577 0 40 JFAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N1CCN(c2ccccc2OC)CC1 224038393 OBZIFSWITNAXGW-NRFANRHFSA-N 461.584 2.597 0 40 JFAB CC[C@H](C(=O)Nc1nnc(SCC(=O)OC)s1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 224330509 XQCHBYWKEGPOPH-CQSZACIVSA-N 472.614 2.603 0 40 JFAB COc1ccc(OC)c(N(CCCC(=O)NCCOc2ccccc2C)S(C)(=O)=O)c1 224718608 MMEKDJQOAGPTGP-UHFFFAOYSA-N 450.557 2.754 0 40 JFAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 224990956 MPIJBRZXLLMNMR-RTBURBONSA-N 475.611 2.793 0 40 JFAB CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 225414918 VJGQKUSCAIFLAH-QHCPKHFHSA-N 489.638 2.958 0 40 JFAB CCOC(=O)c1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1Cl 225514239 ZJVZWYAQLPGVGC-UHFFFAOYSA-N 470.931 2.793 0 40 JFAB Cc1c(CCC(=O)N2CC[C@H](Oc3cccc(Cl)c3)[C@@H](CC(=O)N3CCOCC3)C2)cnn1C 257217870 DAYLNDRTTUCUOJ-REWPJTCUSA-N 489.016 2.860 0 40 JFAB CC(C)(NC(=O)Cc1ccccc1F)C(=O)N1CCOC[C@@H](Cc2cccc3[nH]ncc23)C1 257326298 WWRKKCYWQMGEFP-KRWDZBQOSA-N 452.530 2.857 0 40 JFAB CCOc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](CC)C(=O)NC)S(C)(=O)=O)cc1 260858160 KZEXKWYHNFSEEZ-OAQYLSRUSA-N 479.574 2.544 0 40 JFAB CCc1ccccc1N(CC(=O)NCCCN1CCOCC1)S(=O)(=O)c1ccc(C)cc1 408574597 IRLAIMMRMBYSHO-UHFFFAOYSA-N 459.612 2.591 0 40 JFAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1Cl 408620957 KNEBOAVUGQLVJX-OAHLLOKOSA-N 469.966 2.893 0 40 JFAB COc1ccc(Cl)cc1S(=O)(=O)N[C@@H](C)C(=O)N1CCN(c2cccc(C)c2C)CC1 408623101 OWRBERLWHINBMV-KRWDZBQOSA-N 466.003 2.981 0 40 JFAB O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2)C1)Nc1ccc(Cl)cc1 408659984 UFUWORONQQOMFL-ZDUSSCGKSA-N 450.278 2.669 0 40 JFAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 408668878 VTEZIWRLSWVPBC-YMTGICSTSA-N 496.560 2.957 0 40 JFAB COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2Cl)cc1 409388025 BTYVDOVXPZYLSC-UHFFFAOYSA-N 452.960 2.871 0 40 JFAB CN1CCN(C(=O)c2ccc(NC(=O)c3cccc(NC(=O)CCn4ccnc4)c3)cc2)CC1 511748274 KKEBOOMPLBMJDX-UHFFFAOYSA-N 460.538 2.552 0 40 JFAB CC(C)c1nc(N(C)S(C)(=O)=O)nc2c1C[C@@H]([C@@H]1C[C@@H](O)CC(=O)O1)c1cc(F)ccc1-2 575399429 VLAHUUGOOLLUEH-QBIMZIAESA-N 463.531 2.508 0 40 JFAB in-vitro CC(=O)N1CCCN(C(C)C)CCN(C(=O)CCn2nc(C)nc2C)Cc2ccc(F)cc21 643558008 FVLQQKREYGOCDA-UHFFFAOYSA-N 458.582 2.920 0 40 JFAB O=C(NCCN1CCOCC1)c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1 3209087 PHLMAJVAYXASNC-UHFFFAOYSA-N 457.474 2.568 0 40 JFAB Cc1cc(C)cc(N2CN=c3s/c(=C\c4ccc(I)o4)c(=O)n3C2)c1 3275669 LRLGRENDLIPYLV-NVNXTCNLSA-N 465.316 2.608 0 40 JFAB CCCCCn1nc(C(=O)NCc2ccc(CS(=O)(=O)NC)cc2)c2ccccc2c1=O 8778425 HTWVBDSAMXHAPZ-UHFFFAOYSA-N 456.568 2.566 0 40 JFAB O=C(NCCc1cccs1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1 8966108 NTQIYYUKSYOVFQ-UHFFFAOYSA-N 463.625 2.732 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(C(N)=O)cc3)C2)cc1Cl 9094934 AZVLXVIMBZKQTF-HNNXBMFYSA-N 465.959 2.877 0 40 JFAB COc1cc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCO)cc(Br)c1O 9409283 RBICRYZQXHLPDT-GOSISDBHSA-N 460.284 2.797 0 40 JFAB COC(=O)c1c(NC(=O)COC(=O)CNC(=O)c2cccc(OC(F)F)c2)sc(C)c1C 9584019 KHSNTMWMOSUFLA-UHFFFAOYSA-N 470.450 2.665 0 40 JFAB O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)NC(=O)N[C@H]1CCS(=O)(=O)C1 9634157 PVYOZOMRFOZQRT-KRWDZBQOSA-N 470.576 2.849 0 40 JFAB CCN(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)[C@H]1CCS(=O)(=O)C1 9713819 AFZFIUSQONQTEJ-KRWDZBQOSA-N 475.567 2.653 0 40 JFAB O=C(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 9724051 DSMPZXNLSMSGDW-FQEVSTJZSA-N 473.561 2.786 0 40 JFAB C[C@H](OC(=O)[C@@H](C)NC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1nc(-c2ccccc2)cs1 9988105 IEBGZTUTUVWWSJ-KGLIPLIRSA-N 484.559 2.808 0 40 JFAB Cc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCCCC1 11336901 GXZMODNHMITTAY-UHFFFAOYSA-N 460.508 2.694 0 40 JFAB COc1ccccc1NC(=O)c1ccc(NC(=O)COC(=O)CNC(=O)c2ccccc2OC)cc1 12539213 GDEMAPACNVOKQI-UHFFFAOYSA-N 491.500 2.868 0 40 JFAB CCn1c(CCC(=O)N[C@@H](C)c2nc3ccccc3[nH]2)nc2cc(S(=O)(=O)N(C)C)ccc21 12556608 ZORSENCGRFIHCV-HNNXBMFYSA-N 468.583 2.993 0 40 JFAB COc1ccccc1N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)[C@@H](C)C(=O)NC1CCCC1 12701560 NVXBCEKHIPQBEW-INIZCTEOSA-N 466.517 2.968 0 40 JFAB COc1ccc(C(=O)C2CCN(C(=O)[C@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)CC2)cc1 12739342 DGXRIIBXZQBKKP-IBGZPJMESA-N 464.518 2.941 0 40 JFAB COc1ccc(CC(=O)Nc2ccccc2OCC(F)(F)F)cc1S(=O)(=O)N1CCOCC1 12768996 HAUBZYJGPRPCIG-UHFFFAOYSA-N 488.484 2.838 0 40 JFAB CC(C)(C)c1noc(COC(=O)CCCCCNS(=O)(=O)c2ccc3c(c2)OCCO3)n1 12775450 QIGUINVHMNOFPZ-UHFFFAOYSA-N 467.544 2.720 0 40 JFAB O=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)OCc1nc2scc(-c3ccco3)c2c(=O)[nH]1 12815426 JSJANRBRKUPDGC-BETUJISGSA-N 453.476 2.629 0 40 JFAB O=C(CCc1nc2ccccc2s1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 15692979 DLYVXZFYDFZJPP-UHFFFAOYSA-N 487.603 2.923 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3c(C)cc(C)cc3C)CC2)c(C)c1 16695186 HHKIXZFQUXCFTO-UHFFFAOYSA-N 458.580 2.919 0 40 JFAB COc1ccc(-c2noc(Cn3cnc4c(nnn4Cc4cccc(Cl)c4)c3=O)n2)c(OC)c1 16845470 HHRPBRLLDVOBQW-UHFFFAOYSA-N 479.884 2.805 0 40 JFAB CCOC(=O)N1CCN([C@H](c2cccnc2)c2c(O)cc(C)n(Cc3ccco3)c2=O)CC1 22698325 DWTPJDDOEYCNQT-JOCHJYFZSA-N 452.511 2.762 0 40 JFAB CCOC(=O)C1=C(COC(=O)C2CCN(C(=O)C(C)(C)C)CC2)NC(=O)N[C@@H]1c1ccc(C)o1 23014806 KXVRHIKJMYHMAO-LJQANCHMSA-N 475.542 2.587 0 40 JFAB CC(C)NS(=O)(=O)Cc1ccccc1CNC(=O)CCC(=O)c1ccc2c(c1)OCCCO2 24612304 NNPHKLNRSQRGNS-UHFFFAOYSA-N 474.579 2.955 0 40 JFAB O=C(Nc1ccc(-n2cncn2)nc1)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)c1 24756662 HPMFIJJAWMGPFR-UHFFFAOYSA-N 492.517 2.877 0 40 JFAB COc1cc(OC)cc(C(=O)Nc2ccc(C(=O)NC[C@@H](O)COc3ccccc3)c(O)c2)c1 32914618 WTKBYVUULVSQFV-GOSISDBHSA-N 466.490 2.831 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2nc(-c3ccc4c(c3)OCO4)cs2)cc1 32970968 ASJWJSAZBITTRH-LBPRGKRZSA-N 488.547 2.803 0 40 JFAB CCOC(=O)C1CCN(c2nc3ccccc3n3c(=O)n(CC(=O)Nc4cccc(C)c4)nc23)CC1 35425935 YXPIVGXTJGRDLP-UHFFFAOYSA-N 488.548 2.771 0 40 JFAB O=C(NC[C@H]1CCCO1)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 36757253 AJFYMJQTGHNKAF-IEBWSBKVSA-N 489.569 2.774 0 40 JFAB CN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)cc1)S(C)(=O)=O 38771577 ATPBOSNGTZSATP-UHFFFAOYSA-N 460.537 2.531 0 40 JFAB O=S(=O)(Cc1cccc(F)c1)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccc(Cl)cc1 49491102 UWBAFVNCXFJILP-UHFFFAOYSA-N 488.990 2.822 0 40 JFAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nc3[nH]ncc3c2=O)cc1 51316465 ACOFQHQCZNDLNM-UHFFFAOYSA-N 465.491 2.967 0 40 JFAB CCOC(=O)C1=C(CN2CCN(C(=O)c3ccco3)CC2)NC(=O)N[C@@H]1c1ccc(SC)cc1 67287050 BBRHVOVSWDQFLA-OAQYLSRUSA-N 484.578 2.631 0 40 JFAB CCOc1cccc(Cn2c(=O)c3sccc3n(CC(=O)NCc3ccc(OC)cc3)c2=O)c1 67673542 VSTNJEPFYDZNQD-UHFFFAOYSA-N 479.558 2.997 0 40 JFAB O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2sccc21)N1CCCc2ccccc21 67673601 ZOWFUTFVCCUPBT-UHFFFAOYSA-N 475.526 2.981 0 40 JFAB C[C@@H](NC(=O)CN1CCN(CC(=O)Nc2ccccc2Cl)CC1)c1ccc2c(c1)OCO2 96309094 SUKOCINJJWMGGB-MRXNPFEDSA-N 458.946 2.502 0 40 JFAB Cc1cccc(OCC(=O)N2CCN(C(=O)c3nnn4c3CO[C@@H](c3ccc(Cl)cc3)C4)CC2)c1 97943539 UNYZNHAOJVFNTK-JOCHJYFZSA-N 495.967 2.875 0 40 JFAB CCOC(=O)c1ccc(N2C(=O)[C@@H]3Sc4nc(O)sc4[C@@H](C(=O)OC(C)C)[C@@H]3C2=O)cc1 138253307 GQAKSUCFVQTQEH-KCQAQPDRSA-N 476.532 2.725 0 40 JFAB C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N1CCN(c2cccc(Cl)c2)CC1 222734919 DOQYNCLHUPYLTN-INIZCTEOSA-N 451.976 2.852 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 222904053 BBZVDGDIJFTGLW-MRXNPFEDSA-N 482.002 2.668 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 222924465 SVVLXQBXJIMAJY-KRWDZBQOSA-N 466.003 2.822 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 223164882 RKSORQOZFKZNHN-IBGZPJMESA-N 451.976 2.659 0 40 JFAB COc1ccc(-c2noc(CN(C)C(=O)CN(C)S(=O)(=O)c3ccc(Cl)cc3)n2)cc1 223279359 LNLCKUXAZOXCLK-UHFFFAOYSA-N 464.931 2.678 0 40 JFAB CCOC(=O)CN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cc(C)n(CCCN2CCOCC2)c1C 223647832 ONVIIBPWKHMSHX-BJKOFHAPSA-N 485.654 2.758 0 40 JFAB Cc1nc(NC(=O)c2cc(C(C)C)n([C@@H]3CCS(=O)(=O)C3)n2)sc1C(=O)OC(C)C 223809859 NDZJLXWUUTWPPN-CYBMUJFWSA-N 454.574 2.949 0 40 JFAB Cc1ccccc1N(CC(=O)N(Cc1ccccc1F)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O 224652997 YLBAOKNEJGIFDA-SFHVURJKSA-N 463.575 2.842 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CN(C)S(=O)(=O)c1cc(Cl)ccc1Cl 226036237 QOLWKABUQNKDGL-UHFFFAOYSA-N 494.422 2.811 0 40 JFAB CNC(=O)Cc1nc2ccccc2n1CC(=O)N1CCC[C@@H](c2cccc(Nc3cc(C)n[nH]3)n2)C1 257343685 ZUAKGVYEJURCPQ-GOSISDBHSA-N 486.580 2.901 0 40 JFAB CC(=O)OC[C@]12CC[C@H](OC(C)=O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H](C(C)=O)CC[C@]12O 257349705 QMLGTZOEQLNEEK-KWCIFOPDSA-N 450.572 2.939 0 40 JFAB CCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(Cc3ccccc3)CC2)c(Cl)c1 408559838 ZIWIUVJPGBVJGI-UHFFFAOYSA-N 466.003 2.752 0 40 JFAB CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccc(OC)cc3)c2=O)=N[C@H]1c1ccc2c(c1)OCO2 408729126 ASXLSPDAEJBPRC-IYMWYRQMSA-N 478.526 2.645 0 40 JFAB COc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2CCc2ccc(OC)c(OC)c2)cc1 718204 TUVIMODOFCWXAC-UHFFFAOYSA-N 489.532 2.622 0 40 JFAB biogenic CCOc1ccccc1N1C[C@@H](C(=O)OCC(=O)Nc2ccc3c(c2)OC(F)(F)O3)CC1=O 2652188 ZMBWBESHSBXPDC-ZDUSSCGKSA-N 462.405 2.942 0 40 JFAB Cc1c(NC(=O)[C@H](C)OC(=O)[C@@H](NC(=O)c2ccccc2)C(C)C)c(=O)n(-c2ccccc2)n1C 3296495 UPWZLPYIDAQNNH-RXVVDRJESA-N 478.549 2.809 0 40 JFAB Cn1c(N)c(C(=O)COC(=O)c2ccccc2OCc2ccc(Cl)cc2Cl)c(=O)n(C)c1=O 3404448 ZUTZEGJQPMYGEA-UHFFFAOYSA-N 492.315 2.592 0 40 JFAB CCc1ccc(N(CC(=O)NC(C)(C)C)C(=O)Cn2nnc(-c3ccc(OC)c(OC)c3)n2)cc1 6821912 GZEXJSJEDUUSTG-UHFFFAOYSA-N 480.569 2.868 0 40 JFAB C[C@H](O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCCOc1ccc(Br)cc1 9154443 SORHIAKCRCONAP-YVEFUNNKSA-N 492.775 2.752 0 40 JFAB CSCC[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)N[C@H](C)c1ccc2c(c1)OCCO2 9217744 GILXIIMFEOMYCT-RHSMWYFYSA-N 468.572 2.874 0 40 JFAB O=C(OCCN1C(=O)c2ccccc2C1=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12 9283646 KUOZAPRLGAYAQV-UHFFFAOYSA-N 467.503 2.621 0 40 JFAB COc1ccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c(OC)c1 9283715 NOJDJDIPGVPBOQ-UHFFFAOYSA-N 462.524 2.674 0 40 JFAB COc1cc(OC)c(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCOCC2)cc1Cl 9349329 HLTMBYJJGYCBBQ-UHFFFAOYSA-N 483.974 2.696 0 40 JFAB O=C(COC(=O)c1ccc(CNS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1)NC1CC1 9390395 GPKLHRXKFXXDMN-UHFFFAOYSA-N 457.335 2.907 0 40 JFAB CC(=O)Oc1ccc2c(C)c(CC(=O)N3CCN(c4ccccc4)CC3)c(=O)oc2c1OC(C)=O 9423551 HHCMBAVOKMXETB-UHFFFAOYSA-N 478.501 2.843 0 40 JFAB CC1=C(C(=O)OCC(C)C)[C@H](c2cccc(Br)c2)c2c(n(C)c(=O)n(C)c2=O)N1 9489378 ZUZJVOIAMOINDP-INIZCTEOSA-N 462.344 2.877 0 40 JFAB O=C(c1cccs1)N1CCN(C(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)CC1 9670504 QQYCJXZGQYDEIF-QGZVFWFLSA-N 468.000 2.539 0 40 JFAB CC(C)[C@@H](NC(=O)Cc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)cc1 9823361 YTACXLCHWSYQKR-YDIMBITNSA-N 487.622 2.807 0 40 JFAB CCn1c(SCC(=O)Nc2ccc(OC)c(Cl)c2)nnc1-c1nonc1NC(C)=O 9877555 GBQHOWZQLDTPMV-UHFFFAOYSA-N 451.896 2.699 0 40 JFAB O=C(CN(Cc1ccco1)[C@@H]1CCS(=O)(=O)C1)Nc1ccccc1I 10834120 DYCQOVZGEVXFGU-CYBMUJFWSA-N 474.320 2.512 0 40 JFAB Cc1cc(C(=O)COC(=O)C2CCN(S(C)(=O)=O)CC2)c(C)n1CCc1cccs1 11595129 RALOMWIJQCHKOF-UHFFFAOYSA-N 452.598 2.807 0 40 JFAB CCn1c(=O)c(C(=O)CNc2ccccc2Br)c(N)n(Cc2ccccc2)c1=O 11621225 ZILDPQUCYSPRTP-UHFFFAOYSA-N 457.328 2.718 0 40 JFAB O=C(CN1CCN(C(=O)C2CCN(C(=O)/C=C/c3ccccc3)CC2)CC1)Nc1ccc(F)cc1 12697536 XBIDNADTHSAVAO-IZZDOVSWSA-N 478.568 2.860 0 40 JFAB O=C(CSc1nc2ccccc2c(=O)[nH]1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 13131710 DGABFTRUSSWNOG-UHFFFAOYSA-N 458.565 2.829 0 40 JFAB CN(C)S(=O)(=O)c1ccc(C(=O)CSc2nnc([C@H]3COc4ccccc4O3)n2C)cc1 13134896 ISOUPMNJLXPNGU-LJQANCHMSA-N 474.564 2.553 0 40 JFAB CC(C)[C@@H](C(=O)NC[C@@H]1CCCO1)N(C(=O)CNS(=O)(=O)c1ccc(F)cc1)C1CCCCC1 13503071 FRLLCMXJIVHAGL-REWPJTCUSA-N 497.633 2.585 0 40 JFAB CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)NC1=NCCS1 13568110 NOJBFWMHCVAYNZ-UHFFFAOYSA-N 473.411 2.846 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2C(=O)NCc2cccnc2)cc1 13685142 BHZINBJGFXRUGS-UHFFFAOYSA-N 452.536 2.579 0 40 JFAB O=C(CN1CCN(C(=O)Cc2csc(-c3cccc(Br)c3)n2)CC1)NC1CC1 14181159 ZWNSJHDWPHYZDY-UHFFFAOYSA-N 463.401 2.538 0 40 JFAB Cc1c(C)n(CN2CCN(S(=O)(=O)c3ccccc3)CC2)c(=S)n1C[C@H]1CCCO1 14238702 PFNYLTQOBVNTHZ-LJQANCHMSA-N 450.630 2.779 0 40 JFAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)N(C)Cc3nc4ccccc4c(=O)[nH]3)c2)C1 14253645 HPQGVULEFYEXIF-CALCHBBNSA-N 468.579 2.862 0 40 JFAB COc1ccc(OC)c2sc(N3CCN(C(=O)c4ccc(S(=O)(=O)N(C)C)cc4)CC3)nc12 15882427 IUQXCSZPFMEERY-UHFFFAOYSA-N 490.607 2.526 0 40 JFAB CCCn1c(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)n[nH]c1=O 16685222 NQCLRTRTYCGLFE-UHFFFAOYSA-N 488.035 2.930 0 40 JFAB O=C(COC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)Nc1cccc2nsnc12 19077629 XMGKHQIBLWGJCE-UHFFFAOYSA-N 485.547 2.968 0 40 JFAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(NS(C)(=O)=O)c3)cc2)n1 20039823 WUDCRVJXEFEBEU-UHFFFAOYSA-N 475.552 2.518 0 40 JFAB CCC[C@]1(C(=O)OC)N[C@@H](c2ccc(OC)cc2OC)[C@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]21 20150831 QDNNJANLDZUYRT-YGWSKSRPSA-N 496.516 2.595 0 40 JFAB COc1ccc(CCNC(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)cc1OC 20237131 UTRHKMJPDLYSNX-UHFFFAOYSA-N 460.474 2.848 0 40 JFAB CN(C)C(=O)CN1CCN([C@H](C(=O)O)c2c[nH]c3ccc(OCc4ccccc4)cc23)CC1 20713654 MRTVUCWSHJDWEM-DEOSSOPVSA-N 450.539 2.578 0 40 JFAB CCN(C(=O)COC(=O)c1cccc2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 21977769 KCXNWPLYZMCMPN-UHFFFAOYSA-N 472.501 2.530 0 40 JFAB O=C(NCc1ccc2c(c1)OCO2)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 26113288 KBBDUGJNEGNPCS-QHCPKHFHSA-N 466.515 2.829 0 40 JFAB Cc1nc2c(C(=O)NC[C@@H]3CCCO3)nc(-c3cccs3)cc2n1[C@H]1CCS(=O)(=O)C1 32616376 PEOHOQFDOFEHFB-GJZGRUSLSA-N 460.581 2.737 0 40 JFAB CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)Nc3ccnn3Cc3ccco3)CC2)c1 32988103 QPRHGIODWCUZDB-UHFFFAOYSA-N 456.524 2.766 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(Cc3nc4sc5c(c4c(=O)[nH]3)CCCC5)CC2)cc1C 33452058 NYHPRFLPLUZLOK-UHFFFAOYSA-N 472.636 2.987 0 40 JFAB C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4C[C@@H](O)[C@@]5(O)C[C@@H](O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C 38140888 JASYOPOIUHUBJK-QSCZZMGISA-N 464.643 2.850 0 40 JFAB biogenic Cc1cccc(-n2c(-c3ccccc3)nn(CN(C)CC(=O)N[C@H]3CCS(=O)(=O)C3)c2=S)c1 40149145 XVXGMKQMLCOQGM-IBGZPJMESA-N 485.635 2.571 0 40 JFAB COc1ccc(N(C)S(=O)(=O)c2ccc(Cl)c(C(=O)NCCc3nc(C)no3)c2)cc1 58200970 GRLLSHPGWRTROU-UHFFFAOYSA-N 464.931 2.838 0 40 JFAB COc1ccc2c(c1OC)C(=O)N1c3ccc(Br)cc3-c3nc(=O)c(C)nn3[C@H]21 79000469 YXQSHDOGKMHIGF-LJQANCHMSA-N 455.268 2.914 0 40 JFAB CN(C)S(=O)(=O)c1cccc(COC(=O)[C@@H]2CSCN2C(=O)/C=C/c2ccccc2)c1 97124162 NSIHQJGGPFEFMU-SGWGQVFISA-N 460.577 2.595 0 40 JFAB CCOc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC)S(C)(=O)=O)cc1 222506039 IJRYEQCLAWSGIO-INIZCTEOSA-N 482.002 2.668 0 40 JFAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)s2)c1 224586280 PWTNIZRDXANJSV-UHFFFAOYSA-N 461.544 2.749 0 40 JFAB C[C@H](C(=O)NCc1cccc(CN2CCCC2)c1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 224613820 VIZXCKALFBBUPD-GOSISDBHSA-N 473.595 2.525 0 40 JFAB Cc1ccc(N(CCCC(=O)NCc2cccc(CN3CCOCC3)c2)S(C)(=O)=O)cc1C 224726390 SCRIZMUPDIEHCG-UHFFFAOYSA-N 473.639 2.998 0 40 JFAB CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 225263633 YJWVBRAKWAEPIY-QFIPXVFZSA-N 493.601 2.934 0 40 JFAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 225654296 LQOXSYYTNFRGQE-OXQOHEQNSA-N 489.569 2.692 0 40 JFAB S=C(NC[C@H]1CCCO1)Nc1nc(N2CCCC2)cc(N2CCN(c3ccccc3)CC2)n1 225906896 ZHXQUFGGMTXLKG-HXUWFJFHSA-N 467.643 2.869 0 40 JFAB COCc1cccc(C(=O)N2CC[C@H](Oc3ccccc3)[C@@H](CC(=O)N3CCOCC3)C2)c1 257240950 HVVOMCZFOWSSED-UPVQGACJSA-N 452.551 2.992 0 40 JFAB Cc1nc([C@H]2CCCN2C(=O)CN(C)C2CCN(C)CC2)ncc1C(=O)Nc1ccc(F)cc1 257275138 NOBHYDMOVZZLGE-JOCHJYFZSA-N 468.577 2.866 0 40 JFAB COc1ccc(OC)c(N([C@H](C)C(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)S(C)(=O)=O)c1 260834668 NRFMKHOPCZWRSV-LSDHHAIUSA-N 464.540 2.507 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)cc3)c(=O)n2[C@@H]1c1ccc(F)cc1 408777266 XJBGBPRDSGTMLH-VLOXRPPESA-N 480.517 2.863 0 40 JFAB Cc1cc(I)cc(C)c1NC(=O)CN1C(=O)c2ccccc2S1(=O)=O 409223157 HIMKLCHXVSAXRA-UHFFFAOYSA-N 470.288 2.691 0 40 JFAB CCOc1cc(CN(C)C[C@@H](O)COC2CCCCC2)ccc1OCCN1CCOCC1 585273477 PWVGTPYUVPWRSG-JOCHJYFZSA-N 450.620 2.938 0 40 JFAB O=C1CC[C@@H](C(=O)NCCc2nccs2)NC(=O)c2cc(Cl)ccc2OCCCCCN1 643571116 XWIDAPGPJGORJX-KRWDZBQOSA-N 479.002 2.713 0 40 JFAB COc1ccccc1C(=O)N1CCC[C@@H](c2nc3c(nnn3Cc3ccc(C)cc3)c(=O)[nH]2)C1 1334259 JLRMGUWAMCMTHE-GOSISDBHSA-N 458.522 2.900 0 40 JFAB NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(Cl)cc3)C2=O)cc1 3109839 UWWVBPGAOFYVSG-DHDCSXOGSA-N 451.913 2.662 0 40 JFAB Nc1c(N(Cc2ccccc2)C(=O)COc2ccccc2F)c(=O)[nH]c(=O)n1Cc1ccccc1 3435376 PWYPABMNRBDOSR-UHFFFAOYSA-N 474.492 2.918 0 40 JFAB CCSc1nnc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3F)o2)s1 8684481 KYZZHNDPODXTMJ-UHFFFAOYSA-N 454.534 2.833 0 40 JFAB aggregator CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 8767715 IGCZMBBUSGRFMN-WVWKGNOCSA-N 464.543 2.816 0 40 JFAB CCOC(=O)C1=NN(c2ccccc2OC)[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]12 9075408 CCFBMADYEMOMBJ-WMZOPIPTSA-N 472.295 2.755 0 40 JFAB O=C(c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)N1CCN(C(=O)N2CCCCC2)CC1 9113631 UTUXBQFDSWDHAD-UHFFFAOYSA-N 496.633 2.797 0 40 JFAB CCCCn1c(N)c(N(CCC(C)C)C(=O)COC(=O)/C=C/c2ccc(F)cc2)c(=O)[nH]c1=O 9119707 REXJKHCZGHQUSC-DHZHZOJOSA-N 474.533 2.694 0 40 JFAB CCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(OC)ccc3OC)C2)cc1 9226075 QIIODIPNMDLQFM-QGZVFWFLSA-N 476.551 2.920 0 40 JFAB CN(C)S(=O)(=O)c1cccc(NC(=S)NNC(=S)Nc2ccc(OC(F)F)cc2)c1 9373682 USJYPYWTZYAAAX-UHFFFAOYSA-N 475.568 2.726 0 40 JFAB C[C@H]1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CCN(C)C4)cc2)C1 9391454 DHZAFPPAOWNXBI-AWEZNQCLSA-N 476.624 2.508 0 40 JFAB CC(C)CC(=O)Nc1ccc(C(=O)COC(=O)[C@H](C)NC2=NS(=O)(=O)c3ccccc32)cc1 9442267 BHCAPKXONXMVEA-HNNXBMFYSA-N 471.535 2.524 0 40 JFAB CN(Cc1cnn(Cc2ccccc2)c1)C(=O)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1 9545004 JHVJQEJXVYHUER-QFIPXVFZSA-N 468.579 2.661 0 40 JFAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccco3)C2=O)c1 9666512 KARSWLYBTKGPNA-QHCPKHFHSA-N 482.518 2.510 0 40 JFAB CCOc1ccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4ccc(OC)c(Cl)c4)C(=O)[C@H]32)cc1 9675110 XPDTYQLOHWYXAC-MOPGFXCFSA-N 457.874 2.679 0 40 JFAB COc1ccc2cc(C(=O)N3CCN(S(=O)(=O)c4cc(F)ccc4F)CC3)c(C)nc2c1 9916359 KZRVRKPEYYQQDV-UHFFFAOYSA-N 461.490 2.977 0 40 JFAB COc1ccccc1OCCCN1C(=O)[C@]2(SC(NC(C)=O)=NN2C(C)=O)c2cc(C)ccc21 9925760 KDRWUIBJVXLFMA-XMMPIXPASA-N 482.562 2.975 0 40 JFAB COc1ccc(NC(=O)CSC(Nc2ccccc2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9974336 GLKPBBZQGZLCJY-UHFFFAOYSA-N 454.508 2.741 0 40 JFAB COc1ccc(Cl)cc1N1C[C@H](C(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)CC1=O 10967437 DOLXCIBNBFJCBF-UKRRQHHQSA-N 450.944 2.982 0 40 JFAB COc1ccc2c(c1)c(CC(=O)OCC(=O)NC(N)=O)c(C)n2C(=O)c1ccc(Cl)cc1 11444698 ZFUPNUGHWGXMEY-UHFFFAOYSA-N 457.870 2.581 0 40 JFAB Cn1ccnc1C(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1 12548040 CJLGLUFBWCNTIT-UHFFFAOYSA-N 470.526 2.830 0 40 JFAB CC[C@H](C)[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1cccc(C(=O)NC2CC2)c1 12908698 UABHGDKHFNKZCI-XOBRGWDASA-N 454.552 2.671 0 40 JFAB Cc1nn(-c2ccc(N3CCN(S(=O)(=O)c4cccc(Br)c4)CC3)nn2)c(C)c1C 13009425 JVHMLPMROXIBLF-UHFFFAOYSA-N 491.415 2.861 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(Cn3nc(Cc4csc(C)n4)oc3=S)CC2)cc1 13070802 KLUHDVVUGSKRNA-UHFFFAOYSA-N 465.626 2.834 0 40 JFAB O=C(OCc1cc(Cl)cc2c1OCOC2)[C@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(Cl)cc1 13148846 OJXJCASVPIHBKX-FUHWJXTLSA-N 488.345 2.727 0 40 JFAB CN(CC(=O)Nc1cccc2ccccc12)C(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 14201931 RSAPNEXVFCTVPW-UHFFFAOYSA-N 485.537 2.711 0 40 JFAB CC(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)cc1 14232753 AKEOARJBFDWYNR-SOLBZPMBSA-N 488.562 2.871 0 40 JFAB CN(C)S(=O)(=O)c1ccc(C(=O)NCc2nnc(S)n2-c2cccc(C(F)(F)F)c2)cc1 16913777 JTUJKXIINFOPCQ-UHFFFAOYSA-N 485.513 2.755 0 40 JFAB CCCCN1CCN(C(=O)c2cn(C[C@H]3CCCO3)cc3c(=O)n(-c4ccccc4)nc2-3)CC1 17270346 SWKHFQRICVGOMH-OAQYLSRUSA-N 463.582 2.876 0 40 JFAB COc1ccccc1N(CC(=O)N/N=C/c1ccc(C(=O)O)cc1)S(=O)(=O)c1ccccc1 19950055 KEAHCNLTWDVSDV-BUVRLJJBSA-N 467.503 2.739 0 40 JFAB CC(C)(C)N1C(=O)[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O 20566791 RBNLYMOUHXHXMX-YDLHNXBPSA-N 498.377 2.916 0 40 JFAB CCNC(=O)CN1CCN([C@@H](C(=O)O)c2c[nH]c3cc(OCc4ccccc4)ccc23)CC1 20726184 YTKQRORCYXYKFK-XMMPIXPASA-N 450.539 2.626 0 40 JFAB Cc1ccc(NC(=O)CN2C(=O)N[C@@](C)(C3CC3)C2=O)cc1S(=O)(=O)Nc1ccccc1F 22743996 KCYWMPVYNNGNON-QFIPXVFZSA-N 474.514 2.594 0 40 JFAB CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCc2cc(=O)n3cc(Cl)ccc3n2)c1 32747287 DCSCPEAUGMJQSW-UHFFFAOYSA-N 490.969 2.555 0 40 JFAB O=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)OCc1cc(=O)n2ccsc2n1 32954466 BQRGTQSTTHIKHB-UHFFFAOYSA-N 475.592 2.997 0 40 JFAB CC(C)CN1C(=O)[C@H]2[C@@H](C(=O)Nc3ccc(F)cc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NCc1ccccc1 33939970 TUSAMHOPZWSNTH-ZKWJSJOJSA-N 477.536 2.887 0 40 JFAB COc1ccccc1N(CC(=O)NC1CCCC1)C(=O)CN1C(=O)COc2ccc(C)cc21 35312761 KNOQAMBKTLKGFR-UHFFFAOYSA-N 451.523 2.821 0 40 JFAB O=C(Cn1cnc2nc(N3CCC(C(=O)N4CCCCC4)CC3)sc2c1=O)Nc1cccc(F)c1 35461326 KBUDPQLTQUQDIF-UHFFFAOYSA-N 498.584 2.860 0 40 JFAB COc1cc(CC(=O)N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)cc(OC)c1OC 48253947 NMBBNPTUHYAAOL-UHFFFAOYSA-N 462.930 2.658 0 40 JFAB CCOC(=O)c1ccccc1NC(=O)Cn1cnc2nc(N3CCC[C@H](C)C3)sc2c1=O 67226160 PUUYQKPSXXWWJQ-AWEZNQCLSA-N 455.540 2.905 0 40 JFAB C[C@@H]1C(=O)C[C@@H](c2ccco2)N2C(=O)[C@@H]3[C@H](C(=O)NCCc4c[nH]c5ccccc45)[C@@H]4C=C[C@@]3(O4)[C@@H]12 100785700 NQFKVZDAVZCBDX-DCUXKVKESA-N 485.540 2.920 0 40 JFAB CC(C)NC(=O)C1CCN(C(=O)[C@@H](C(=O)c2ccc(F)cc2)n2cc(Cl)ccc2=O)CC1 199404506 LQYVXHDXKNRZDN-HXUWFJFHSA-N 461.921 2.828 0 40 JFAB Cc1cc(C)cc(NS(=O)(=O)c2ccc(OCC(=O)NCCSc3nc(C)n[nH]3)cc2)c1 222694081 USAKHBSUJOGSRH-UHFFFAOYSA-N 475.596 2.818 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O 223542176 DSWSUTRVWFRNDP-LJQANCHMSA-N 475.611 2.795 0 40 JFAB CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 223553338 AMIBHBCPPYGGGA-LJQANCHMSA-N 485.606 2.597 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 224536848 UKZFPTRVMOHHEN-NRFANRHFSA-N 479.574 2.544 0 40 JFAB CNC(=O)c1cc(S(=O)(=O)Nc2nnc(SCc3ccccc3)s2)ccc1OC 225140017 OEPRVCYHAONZRL-UHFFFAOYSA-N 450.567 2.999 0 40 JFAB CC(C)(C)C(=O)Nc1nnc(S(=O)(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)s1 225391479 AACKGILXAKBDOL-UHFFFAOYSA-N 451.574 2.950 0 40 JFAB COc1ccc(OC[C@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1 225494520 ZNXUDTMAJJCMHH-KRWDZBQOSA-N 462.568 2.688 0 40 JFAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC(N)=O)cc2)Cc2ccc(F)cc2)cc1 226027621 GJAODUMBONIKSV-UHFFFAOYSA-N 469.538 2.992 0 40 JFAB C[C@]12CCC(=O)N1[C@@H](C(=O)NCCN1C(=O)S/C(=C/c3ccccc3Cl)C1=O)CS2 229572628 XZZGSDICZHXPAY-UCLCMDLTSA-N 465.984 2.947 0 40 JFAB CC(C)(C)OC[C@H](O)CN1CCN(CCNC(=O)C(c2ccccc2)c2ccccc2)CC1 244983870 IUSABXVBIWOMSR-XMMPIXPASA-N 453.627 2.728 0 40 JFAB Cc1cc(N2CCC(O)(CN(C)C(=O)c3cccc(OCCCN)c3)CC2)c2cnccc2n1 257209601 BQZVDULAYDBGSS-UHFFFAOYSA-N 463.582 2.769 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)NS(=O)(=O)c1ccccc1C(F)(F)F 257311348 UJAIUZJEBARFAT-UHFFFAOYSA-N 476.498 2.917 0 40 JFAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1)NCCN1CCOCC1 408593668 NSNTUFUKKNAFNZ-UHFFFAOYSA-N 488.393 2.621 0 40 JFAB CS(=O)(=O)N(CC(=O)N1CCN(Cc2ccccc2)CC1)Cc1ccc(Br)cc1 408623483 RHBWBDKAZLRXLG-UHFFFAOYSA-N 480.428 2.555 0 40 JFAB COc1ccccc1N1CCN(C(=O)C2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)CC1 409023831 RLJRZQBPFXVAHJ-UHFFFAOYSA-N 497.592 2.922 0 40 JFAB CCN([C@]1(C)CCS(=O)(=O)C1)S(=O)(=O)c1cc(Br)ccc1Br 575420607 CSPFGUFLWIOIHY-CYBMUJFWSA-N 475.224 2.799 0 40 JFAB Nc1ncccc1C(=O)N1CCCCC2(CO)CCN(CC2)C(=O)c2ccccc2OCC1 643574962 FUAHVEJRKCTMHI-UHFFFAOYSA-N 452.555 2.584 0 40 JFAB CN(C)CCNS(=O)(=O)c1cccc(NCc2ccccc2-n2nnc3ccccc32)c1 1651058486 RJBHVXQMSISLRR-UHFFFAOYSA-N 450.568 2.873 0 40 JFAB COc1ccccc1-c1ccnc(N[C@H]2CO[C@@H]3[C@@H](NC(=S)NC4CCCCC4)CO[C@H]23)n1 5434211 RCPRIWXELGZZOO-SEIRJHJZSA-N 469.611 2.896 0 40 JFAB biogenic,in-vitro O=C(CNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)NC1CCCCCC1 8992640 KSAHUKFNQYXSLC-INIZCTEOSA-N 456.008 2.696 0 40 JFAB Cn1c(=O)c2c(nc(NC[C@H]3CCC[C@H](CN)C3)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O 9191449 XPTRYQLYDHVHAQ-KBPBESRZSA-N 479.412 2.966 0 40 JFAB NC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2Cl)CC1 9193400 QSDALDAFAVDLEW-UHFFFAOYSA-N 486.377 2.897 0 40 JFAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nnc(-c3ccncc3)n2C2CC2)C1=O 9365032 RSOCNGCCXYNONK-QHCPKHFHSA-N 477.550 2.656 0 40 JFAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1C(=O)NC2(CCC(C)CC2)C1=O 9368500 JYQLGXQTDWCIGO-UHFFFAOYSA-N 488.585 2.760 0 40 JFAB O=C(COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)Nc1ccc(OC(F)F)cc1 9403006 RAKKAROEJNTQGZ-UHFFFAOYSA-N 474.507 2.932 0 40 JFAB CSCC[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1)C(=O)NCc1ccccc1 9418578 CVWBVHSLPDBFRS-IRLDBZIGSA-N 489.663 2.642 0 40 JFAB CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2cc(C(N)=O)cc(C(N)=O)c2)ccc1C 9500270 NUSMWPPKIBYKSJ-UHFFFAOYSA-N 480.546 2.660 0 40 JFAB CC[C@H](C)[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N1CCN(c2ccc(C(C)=O)cc2)CC1 9716253 PDRBJKGOXSIJLB-SBUREZEXSA-N 482.606 2.691 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3C(=O)OCC(=O)C(C)(C)C)CC2)cc1 9793322 QGWOWPAWKUHLQJ-UHFFFAOYSA-N 486.590 2.914 0 40 JFAB CCOc1ccc(Br)cc1C(=O)N1CCNC(=O)[C@H]1CC(=O)OCCc1ccccc1 12137745 QDISSUMSBMBZNB-LJQANCHMSA-N 489.366 2.964 0 40 JFAB NS(=O)(=O)c1ccc(CCNC(=O)C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1 12754974 MZJNYEDOTVHKFC-UHFFFAOYSA-N 490.935 2.977 0 40 JFAB O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)s1)c1cc(C2CC2)nn1-c1ccccc1 12847979 VXZAPQXHLTUHEM-UHFFFAOYSA-N 472.592 2.762 0 40 JFAB CC[C@H](C)N(C(=O)COC(=O)c1c(C)nn(Cc2ccccc2)c1C)[C@@H]1CCS(=O)(=O)C1 13075824 NSHUVQWFXFCAMZ-OXJNMPFZSA-N 461.584 2.519 0 40 JFAB COc1ccccc1CNC(=O)c1ccccc1NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1 13126931 VDRQCZYAMHJMEJ-UHFFFAOYSA-N 452.492 2.596 0 40 JFAB O=C(Nc1nc2c(s1)COc1ccccc1-2)c1cccc(S(=O)(=O)N2CCOCC2)c1 13133714 MOLIWBRZJHKNBO-UHFFFAOYSA-N 457.533 2.976 0 40 JFAB CC(=O)N[C@@H](Cc1ccccc1F)C(=O)NC1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 13565639 XJSKDMLOHXIZLF-VWLOTQADSA-N 497.592 2.996 0 40 JFAB Cc1cc(N(CC(=O)NCCCN2CCCCCC2)S(C)(=O)=O)ccc1Br 13670209 IZYSQJOSJGOXQF-UHFFFAOYSA-N 460.438 2.906 0 40 JFAB CC[C@@H](C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O)N(c1ccc(C)cc1)S(C)(=O)=O 13713393 PHNBUKWOWMOAPQ-FQEVSTJZSA-N 456.568 2.976 0 40 JFAB C[C@@H]1CCC[C@@H](C)N1C(=O)CSc1nnc(CN(c2ccccc2)S(C)(=O)=O)n1C 15019786 YENSGMJENYABGZ-HZPDHXFCSA-N 451.618 2.663 0 40 JFAB COc1ccccc1CNC(=O)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1 15739403 GDJBPWQJTLBSEO-UHFFFAOYSA-N 454.504 2.832 0 40 JFAB Cc1sc2nc(CS[C@H](C)C(=O)OCC(=O)c3ccc4c(c3)NC(=O)CO4)[nH]c(=O)c2c1C 16097397 BRFCQKWWVHJXMC-GFCCVEGCSA-N 487.559 2.980 0 40 JFAB COc1ccc(C(=O)O[C@@H](C(=O)Nc2cc(C)on2)c2ccccc2)cc1S(=O)(=O)NC1CC1 16133043 PKPIPLMMDVVUHJ-OAQYLSRUSA-N 485.518 2.969 0 40 JFAB COc1cc(OC)c(C2=NO[C@@H](C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2)cc1Cl 18210320 JZGFZMIWTZALCU-HSZRJFAPSA-N 487.940 2.923 0 40 JFAB CCCc1cc(O)nc(SCC(=O)N2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)n1 18226640 SGTGUBJPEYVCKU-UHFFFAOYSA-N 488.994 2.552 0 40 JFAB O=C(NCCCn1ccnc1)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1 20044987 HUISLAUGRRZZRM-UHFFFAOYSA-N 459.399 2.938 0 40 JFAB O=C1C[C@H](C(F)(F)F)N(C(=O)COC(=O)c2cc(=O)[nH]c3ccccc23)c2ccccc2N1 21331030 GTTQRXAFDBIORW-QGZVFWFLSA-N 459.380 2.991 0 40 JFAB CCS(=O)(=O)c1ccc(O)c(NC(=O)C2CCN(C(=O)c3ccc(F)cc3F)CC2)c1 21399616 BVPNPMPRZRUYOI-UHFFFAOYSA-N 452.479 2.955 0 40 JFAB CC(=O)NCc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)n2)cc1 21771484 ZVTIIMJODWOJEI-UHFFFAOYSA-N 458.565 2.949 0 40 JFAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C)c2C)C(=O)N2CCN(C)CC2)cc1 22996653 GYEROBQVNMCHRX-UHFFFAOYSA-N 458.584 2.609 0 40 JFAB Cc1cccc(CN2CCN(C(=O)C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)CC2)c1 23819191 QTYYQIMILLXBFT-UHFFFAOYSA-N 459.587 2.879 0 40 JFAB O=c1[nH]c(CN2CCN(S(=O)(=O)c3ccccc3)CC2)nc2scc(-c3ccco3)c12 23956148 OJAFEXWLIZBIIB-UHFFFAOYSA-N 456.549 2.751 0 40 JFAB Cc1ccc(C2=NN(C(=O)CN3CCN(CC(=O)NC(C)(C)C)CC3)[C@H](c3ccco3)C2)cc1 24072216 WJSHEVGYMQDBFU-QFIPXVFZSA-N 465.598 2.798 0 40 JFAB CCOc1ccc(N2C[C@@H](C(=O)NC3CCN(CC(=O)Nc4ccccc4)CC3)CC2=O)cc1 25521235 DUSNZWZAHBARMG-IBGZPJMESA-N 464.566 2.658 0 40 JFAB CCCN(CC(=O)Nc1ccccc1C)CC(=O)NN1C(=O)N[C@@](CC)(c2ccccc2)C1=O 26921455 OFSXBRNIORGVED-VWLOTQADSA-N 465.554 2.534 0 40 JFAB CCOc1ccc(N([C@@H](C)C(=O)N(C)Cc2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1 30757339 HNROHFLUXFLXQX-INIZCTEOSA-N 450.557 2.916 0 40 JFAB Cc1nc2c(C(=O)NC[C@H]3CCCO3)nc(-c3cccs3)cc2n1[C@@H]1CCS(=O)(=O)C1 32616374 PEOHOQFDOFEHFB-HUUCEWRRSA-N 460.581 2.737 0 40 JFAB CCOC(=O)Nc1ccc(C(=O)O[C@@H](C)C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cc1 32776531 YHJVXQZLVUJIBX-HNNXBMFYSA-N 477.539 2.998 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 33150859 RCYMZOAOWWDMMT-HNNXBMFYSA-N 462.524 2.530 0 40 JFAB Cc1cc(C(=O)CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)c(C)n1C1CC1 35392670 ICEYBEAMJAOSDJ-UHFFFAOYSA-N 473.595 2.790 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)N(C)[C@@H](C)c3cccnc3)CC2=O)cc1 40150142 VSELLAIMYQFTMH-PKOBYXMFSA-N 458.584 2.685 0 40 JFAB Cc1nc2c(C(=O)Nc3ccccc3C(N)=O)nc(-c3ccco3)cc2n1[C@@H]1CCS(=O)(=O)C1 41105064 NQCAAMHLGLSKLT-CQSZACIVSA-N 479.518 2.711 0 40 JFAB COC(=O)C1=C(CN2CCC(NC(=O)OC(C)(C)C)CC2)NC(=O)N[C@@H]1c1ccc(C)cc1 51318329 HMEZMQCHEOIRSP-HXUWFJFHSA-N 458.559 2.765 0 40 JFAB CCn1cc(C(=O)n2nc(C)cc2C)c(S(=O)(=O)N2CCN(c3cc(C)ccc3C)CC2)n1 57478124 JNPKRLPAVKQXIJ-UHFFFAOYSA-N 470.599 2.533 0 40 JFAB C/C=C(\C)[C@H](O)[C@H](C)/C=C(\C)[C@H](O)[C@@H](C)/C=C(\C)[C@H](O)[C@@H](C)/C=C(\C)[C@H](O)[C@H](O)C(=O)O 67913080 FAFFKNVECSVFQT-BMFQZFOVSA-N 454.604 2.589 0 40 JFAB biogenic,in-vitro CC1(C)Cc2cccc(OCC(=O)N3CCc4nc(NC(=O)c5cnccn5)sc4C3)c2O1 77196234 HUQJBKCEAGIAMR-UHFFFAOYSA-N 465.535 2.863 0 40 JFAB COc1ccc(C(=O)N2CCN(C(=O)c3nnn4c3CO[C@H](c3ccc(Cl)cc3)C4)CC2)cc1 97943546 ARYRRHJPTWFSLG-NRFANRHFSA-N 481.940 2.810 0 40 JFAB COc1ccc(CCC(=O)N2CCN(C(=O)c3nnn4c3CO[C@@H](c3ccc(C)cc3)C4)CC2)cc1 97943634 AVPZJWZJRIYMDN-XMMPIXPASA-N 489.576 2.784 0 40 JFAB CCOC(=O)c1ccc(N2C(=O)C[C@H](N3CCC(C(=O)N4CCCCCC4)CC3)C2=O)cc1 100190475 OMQUGRLLKIBJGY-NRFANRHFSA-N 455.555 2.610 0 40 JFAB COc1ccc(NC(=O)CNC(=O)[C@H]2CC[C@H](CNS(=O)(=O)c3ccc(C)cc3)CC2)cc1 101464616 QVLIWLKADPIFQR-KDURUIRLSA-N 473.595 2.843 0 40 JFAB COc1ccc(NC(=O)COC(=O)[C@H](CSC)N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1Cl 102147900 RJLTVOCNGSJSNI-LZWOXQAQSA-N 468.959 2.737 0 40 JFAB COc1ccc2c(c1)[C@H](NS(=O)(=O)c1ccc(OC)c(N3C(=O)CCC3=O)c1)CC(C)(C)O2 223048919 NGYLYNKTRSUWBJ-QGZVFWFLSA-N 474.535 2.938 0 40 JFAB COc1ccccc1OC[C@@H](C)NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 225492477 VWJYETGWFXGIBQ-MRXNPFEDSA-N 450.532 2.819 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)cc1 408620454 JSYOHJALRPRDJP-UHFFFAOYSA-N 480.539 2.538 0 40 JFAB COc1cccc(NC(=O)COC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1 408662163 NCNLXOZOZXXFAF-RAGBBULCSA-N 476.529 2.819 0 40 JFAB COC1(CC(=O)N2CC[C@]3(c4ccccc4)CCc4nnc(C(=O)NC5CC5)n4C[C@H]23)CCC1 2055747302 ZDOAFIDUDWHICK-FNZWTVRRSA-N 463.582 2.615 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)cc3)c(=O)n2[C@@H]1c1ccc(OCC)cc1 665541 DQWWXWYMFVJNPK-FBHQFGEZSA-N 464.543 2.903 0 40 JFAB O=S(=O)(c1ccc(Cl)cc1)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1 1372349 ROLKLAKULPFFFL-UHFFFAOYSA-N 454.943 2.980 0 40 JFAB Cc1cc2c(cc1NS(C)(=O)=O)c(C(=O)OCc1ccccc1)c(C)n2S(C)(=O)=O 6142914 ARXLSUABQWYYHX-UHFFFAOYSA-N 450.538 2.794 0 40 JFAB CC(=O)c1cccc(S(=O)(=O)N(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)C[C@@H]2CCCO2)c1 8582736 OSBOQHBNQJPOMY-FQEVSTJZSA-N 498.557 2.872 0 40 JFAB CC(C)c1ccc(N2C(=S)N[C@H]3[C@@H](O)[C@H](O)C[C@@H](C(=O)N(C)Cc4ccccc4)[C@H]32)cc1 8636416 ZLDVUIVYUPSBFN-JLMDMGSGSA-N 453.608 2.642 0 40 JFAB biogenic,in-vitro CSCC[C@H](NC(=O)/C(=C/c1ccco1)NC(=O)c1ccc(Br)o1)C(=O)O 8721647 QAGHBVGOQUJSMF-AWPPVZKDSA-N 457.302 2.729 0 40 JFAB O=C(CN(C(=O)CCC(=O)Nc1ccccn1)c1ccc2c(c1)OCO2)NCc1ccccc1 8994713 BSPDQVKNVANFSR-UHFFFAOYSA-N 460.490 2.879 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)NCC3(c4ccccc4)CC3)CC2=O)cc1 9513931 AJGPBOPGYKSVEY-IBGZPJMESA-N 469.607 2.918 0 40 JFAB COc1ccc(-n2c(S[C@H](C)C(=O)N3CCNC3=O)nnc2[C@H](C)N2CCCCC2)cc1 9549156 LTHFQBLYFJTYTQ-JKSUJKDBSA-N 458.588 2.855 0 40 JFAB CC(C)(C)c1cc(NC(=O)COC(=O)CN2C(=O)c3ccccc3C2=O)n(-c2ccccc2)n1 9633279 KBJYLOQDFFFONW-UHFFFAOYSA-N 460.490 2.948 0 40 JFAB O=C(CNS(=O)(=O)c1ccc2c(c1)OCCCO2)N1CCC(c2nc3ccccc3o2)CC1 9638047 CCIWBECMYOPDPO-UHFFFAOYSA-N 471.535 2.674 0 40 JFAB COc1ccc(-c2nnc(SCC(=O)N3CCN(c4ccccn4)CC3)n2C[C@H]2CCCO2)cc1 9778423 NRFUKWHPQLVCIF-OAQYLSRUSA-N 494.621 2.969 0 40 JFAB CCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)c1=O 9782644 PZYQKMXECZOSKC-UHFFFAOYSA-N 458.522 2.807 0 40 JFAB O=C(CSc1nnc(-c2cccnc2)o1)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 9834341 YARKDRBFUSGELW-UHFFFAOYSA-N 486.513 2.751 0 40 JFAB COc1ccccc1C[C@]1(C)NC(=O)N(CC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)C1=O 9874777 XSUOQDUDONKECA-VWLOTQADSA-N 499.589 2.606 0 40 JFAB Cc1nn(C)c2ncc(C(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3N3CCOCC3)cc12 12558225 KHLNCWXBEUIHQP-UHFFFAOYSA-N 498.609 2.540 0 40 JFAB COc1ccc(C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)cc1S(=O)(=O)N1CCCC[C@H]1C 12810434 OBVQQXJNTHXMOW-MRXNPFEDSA-N 495.623 2.761 0 40 JFAB COc1ccc(NC(=O)[C@H](CCS(C)(=O)=O)NC(=O)c2ccccc2Br)cc1OC 12906280 WCBQJNBIGMADEV-INIZCTEOSA-N 499.383 2.638 0 40 JFAB Cc1cc2ncn(CN3CCN(S(=O)(=O)c4ccc5c(c4)OCCCO5)CC3)c2cc1C 13059121 OKOWTDBAMPBMKU-UHFFFAOYSA-N 456.568 2.778 0 40 JFAB O=C(NCc1ccco1)[C@H](c1ccco1)N(C[C@H]1CCCO1)C(=O)Cn1nnc2ccccc21 13502435 GAOUSDYBDHKYRX-JPYJTQIMSA-N 463.494 2.683 0 40 JFAB O=C(CN(Cc1ccc(Cl)cc1)C(=O)CNS(=O)(=O)c1ccccc1)NCc1ccco1 13503358 GLGVPDDTYUUVRC-UHFFFAOYSA-N 475.954 2.557 0 40 JFAB Cc1cc(NC(=O)CCC(=O)N(C[C@@H]2CCCO2)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)no1 13505832 BPHBXBBOURPMFT-WATLYSKOSA-N 498.580 2.746 0 40 JFAB Cc1ccc(C(=O)N2Cc3ccccc3C[C@H]2C(N)=O)cc1S(=O)(=O)NCc1ccccc1 14230394 CWCAUTHBAZRLGN-QFIPXVFZSA-N 463.559 2.526 0 40 JFAB CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(C(=O)OCC(=O)NC(=O)c2cccn2C)c1 15224811 IBWWMPVIVAMHMV-UHFFFAOYSA-N 489.937 2.617 0 40 JFAB CCc1ccc(-n2nnc3c(=O)n(Cc4nc(-c5cc(OC)cc(OC)c5)no4)cnc32)cc1 16843403 DDDSKSGNZWZMAO-UHFFFAOYSA-N 459.466 2.655 0 40 JFAB C[C@H](OC(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)C(=O)c1ccc(F)c(F)c1 18262946 ZYJOCIZRGDDNLN-ZDUSSCGKSA-N 462.474 2.940 0 40 JFAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C 20105163 SCPZMBCPWFSZNE-OAHLLOKOSA-N 450.536 2.606 0 40 JFAB CCOc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(C)(=O)=O)cc1 20237039 KHEPGFNFEQWFDB-UHFFFAOYSA-N 495.623 2.665 0 40 JFAB O=C(O)C[C@@H]1CCN(C(=O)c2ccnc(Cl)c2)C[C@@H]1CCN1CCN(c2ccccn2)CC1 20463426 CHQOWNWLUAIDMU-ICSRJNTNSA-N 471.989 2.895 0 40 JFAB biogenic,in-vitro CN1CCN(CCCNC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)CC1 22934655 NVEBBBJUTSRFGD-UHFFFAOYSA-N 465.019 2.532 0 40 JFAB Cc1sc2nc(CN3CCOCC3)nc(N3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)c2c1C 23029056 DVHKEJXEYVRXIT-UHFFFAOYSA-N 495.605 2.831 0 40 JFAB COc1ccc(-c2noc(Cn3cnc4c(nnn4Cc4ccccc4Cl)c3=O)n2)cc1OC 23126819 QSIUESLEELMEOS-UHFFFAOYSA-N 479.884 2.805 0 40 JFAB CCOC(=O)N1CCN(C(=O)[C@@H](Cc2ccccc2)NC(=O)N2CC(O)=Nc3ccccc32)CC1 25107455 HKZVJGYFLROWBJ-HXUWFJFHSA-N 479.537 2.716 0 40 JFAB CC(=O)N(c1nc(/C=C/C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cs1)c1ccccc1F 25197196 BIWIGATXLVJZNU-CMDGGOBGSA-N 485.585 2.747 0 40 JFAB O=C(NCc1nnc2ccc(C(F)(F)F)cn12)c1sccc1S(=O)(=O)N1CCCC1 25323932 SZVWYZJGBZTNQV-UHFFFAOYSA-N 459.475 2.524 0 40 JFAB COc1ccc(CNC(=O)[C@@H](C)[C@H]2CC[C@@]3(C)CC[C@H](NS(C)(=O)=O)[C@@H](C)[C@@H]3[C@H]2O)cc1 30884229 DIUGRXZSJCSFTC-HAMSKGLDSA-N 466.644 2.689 0 40 JFAB biogenic,in-vitro C[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 32748252 UBLDVCCHJIHXSM-CQSZACIVSA-N 493.969 2.613 0 40 JFAB COc1cc(NC(=O)c2cccs2)c(C(=O)N2CCN(C[C@H]3CCCO3)CC2)cc1OC 32987928 OOUSKWPHBBZVEM-MRXNPFEDSA-N 459.568 2.954 0 40 JFAB CCN(CC(=O)N1c2ccccc2NC(=O)C[C@@H]1C)Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1 35414246 GWTSABMKIGNKKP-HNNXBMFYSA-N 479.537 2.526 0 40 JFAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)N1CCc2[nH]cnc2[C@@H]1c1cc(OC)cc(OC)c1 36601522 DOHNHBUSWMWVMU-GGAORHGYSA-N 464.522 2.868 0 40 JFAB biogenic Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccccc3F)CC1)n2Cc1ccccc1Cl 56952739 ZZUFOGYRUQEZFT-UHFFFAOYSA-N 482.947 2.586 0 40 JFAB C[C@@H]1CCc2c(sc3nc(SCC(=O)N4CCN(c5cnccn5)CC4)nc(N)c23)C1 57986167 LMLODORMKRLHSH-CYBMUJFWSA-N 455.613 2.629 0 40 JFAB COc1cccc(CNC(=O)Cn2cccc(-c3nc(-c4ccc(OC)c(OC)c4)no3)c2=O)c1 64998812 SGHXEGVXGLIIKP-UHFFFAOYSA-N 476.489 2.908 0 40 JFAB COc1ccc([C@@H]2Cn3nnc(C(=O)N4CCN(C(=O)c5cccc(Cl)c5)CC4)c3CO2)cc1 97943577 QHJIXZOSQKDXQZ-NRFANRHFSA-N 481.940 2.810 0 40 JFAB COc1ccc(NS(=O)(=O)c2cccc(NC(=O)CCN3C(=O)[C@H]4CC=CC[C@H]4C3=O)c2)cc1 101992215 IPMCDUFOKBEURC-OYRHEFFESA-N 483.546 2.776 0 40 JFAB O=C1[C@H]2[C@@H](c3ccncc3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc(N2CCOCC2)cc1 102002508 HDZBPQNOWHTHBV-RBZQAINGSA-N 456.502 2.969 0 40 JFAB Br[Sn]12c3ccccc3CN(Cc3ccccc31)Cc1ccccc12 195770876 DRHJKNJFHZOEKX-UHFFFAOYSA-M 482.997 2.878 0 40 JFAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 222636348 QATJOTSISPQDIH-JOCHJYFZSA-N 492.617 2.771 0 40 JFAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 222887234 XSTDMQPKSOUWCK-QHCPKHFHSA-N 489.638 2.956 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 223120556 CFOGZWBTTIWRIT-FQEVSTJZSA-N 466.003 2.968 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O 223827988 APKQRNNYAWJVJV-SFHVURJKSA-N 493.601 2.934 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 224368523 NLULWCOVLHNVQB-LJQANCHMSA-N 467.538 2.674 0 40 JFAB COc1cccc(-c2noc(CN(C)C(=O)CN(C)S(=O)(=O)c3ccc(SC)cc3)n2)c1 224384513 OZUWEQKQZGPTPE-UHFFFAOYSA-N 476.580 2.746 0 40 JFAB Cc1ccc(C(=O)NCc2cccc(CN3CCCCC3)c2)cc1S(=O)(=O)N1CCOCC1 224666346 ANARMQGOFUUKPB-UHFFFAOYSA-N 471.623 2.932 0 40 JFAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(CC(N)=O)cc2)C1 260728510 BWIKZSJRXOKUNP-INIZCTEOSA-N 479.986 2.806 0 40 JFAB COc1ccc(CN(C(=O)CN(c2ccc(F)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)cc1 260797289 PFDOXQVXYQUALE-QGZVFWFLSA-N 493.601 2.932 0 40 JFAB Cc1cc(S(=O)(=O)NC(C)C)ccc1OCC(=O)N1CCN(C/C=C/c2ccccc2)CC1 408592921 MHMIATUVQGCZKB-JXMROGBWSA-N 471.623 2.918 0 40 JFAB CS(=O)(=O)N(CC(=O)Nc1ccc(I)cc1)Cc1ccc(F)cc1 408603581 BTCDHOJKZVZJDS-UHFFFAOYSA-N 462.284 2.831 0 40 JFAB COc1ccc([C@@H]2[C@@H](NC(=O)c3ccccc3)C(=O)N/[N+]2=C\c2ccc(OC)c(OC)c2)cc1 409055869 LJWZNXHCAZKOBW-LEMNDLQOSA-O 460.510 2.729 0 40 JFAB Cc1ccc(N2CCC(O)(CN3CCOC[C@](O)(COc4ccc(F)c(F)c4)C3)CC2)cc1 585284559 YHBWNAJOEWLFAL-VWLOTQADSA-N 462.537 2.747 0 40 JFAB O=C(COc1ccc(F)cc1)N1CCO[C@@]2(CCCCc3ccccc3OCCNC2=O)C1 643556922 RGLQSWORTJLZFJ-VWLOTQADSA-N 456.514 2.724 0 40 JFAB CCN(C(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1C)[C@@H]1CCS(=O)(=O)C1 3360428 XSFYQONFNRVVAZ-OAHLLOKOSA-N 477.633 2.790 0 40 JFAB O=S(=O)(c1cccc(F)c1)N1CCC(c2nc(O)c3nnn(Cc4ccc(F)cc4)c3n2)CC1 6161790 RHHYHBDXSULMFO-UHFFFAOYSA-N 486.504 2.822 0 40 JFAB COCCNC(=S)N(Cc1ccc(OC)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 6239040 RHMCHLMWKSPDEH-UHFFFAOYSA-N 469.563 2.831 0 40 JFAB COc1ccc(OC)c([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cccnc4)c(=O)n32)c1 6242495 PWUJGRYWKPMBJI-WYWXSHKMSA-N 479.558 2.599 0 40 JFAB O=C(COC(=O)COc1ccccc1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl 9138924 PAPTVWOCMQELOC-UHFFFAOYSA-N 452.916 2.685 0 40 JFAB C[C@@H](Sc1nnc(CCNC(=O)c2ccccc2F)n1C)C(=O)Nc1ccc2c(c1)OCO2 9303228 QWSIUMZEGGIAMZ-CYBMUJFWSA-N 471.514 2.775 0 40 JFAB COc1ccc([C@@H](CNC(=O)CN2C(=O)N(C)C3(CCCCC3)C2=O)N2CCCCC2)cc1 9377393 XYHZXXKCNBRCJF-OAQYLSRUSA-N 456.587 2.935 0 40 JFAB CC1CCN(S(=O)(=O)c2ccc(OCC(=O)N3CCN(c4ccccc4F)CC3)cc2)CC1 9669066 AQRHYSQLCXUGGU-UHFFFAOYSA-N 475.586 2.974 0 40 JFAB C[C@@H](Sc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1)C(=O)NC[C@H]1CCCO1 9953235 WUGKMVQDJMHLFI-NVXWUHKLSA-N 480.612 2.687 0 40 JFAB CC(C)Cn1c(SCC(=O)c2ccc(Br)cc2)nc2c1c(=O)[nH]c(=O)n2C 10386028 JBWXOSPOEFMXKH-UHFFFAOYSA-N 451.346 2.817 0 40 JFAB COc1ccc(N2CCCCS2(=O)=O)cc1S(=O)(=O)NCCc1ccc(Cl)cc1 12004729 VIZBRLJDMLBOSY-UHFFFAOYSA-N 458.989 2.800 0 40 JFAB CN(CC(=O)Nc1ccccc1Br)CC(=O)N1CCN(Cc2ccccc2)CC1 12818137 PHJUHWJHVMYMKR-UHFFFAOYSA-N 459.388 2.664 0 40 JFAB O=C(C1CCN(c2ccc3nncn3n2)CC1)N1CCN(Cc2csc(-c3ccccc3)n2)CC1 12916095 ULCFIZQPKSUWEA-UHFFFAOYSA-N 488.621 2.809 0 40 JFAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCN(c4ncccn4)CC3)ccc2C)cc1 13075444 KNXUXBIJAAFGCM-UHFFFAOYSA-N 451.552 2.857 0 40 JFAB Cc1csc(NC(=O)[C@@H](NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)C(C)C)n1 13551594 ADUVTIDDNAKFRH-YJBOKZPZSA-N 482.603 2.771 0 40 JFAB COc1ccccc1-c1ocnc1C(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1 13565432 ISBLTSRSLGALND-UHFFFAOYSA-N 456.524 2.684 0 40 JFAB CCOc1ccc(N2C(=O)[C@H](C)CS2(=O)=O)cc1S(=O)(=O)N1CCCc2ccccc21 13692021 ZZMGALACTCZPNC-OAHLLOKOSA-N 464.565 2.539 0 40 JFAB Cc1cc(S(=O)(=O)N(C)C)cc(NC(=O)CN(C)S(=O)(=O)c2ccc(Cl)s2)c1C 14197025 POCFQLORROAOQK-UHFFFAOYSA-N 480.033 2.528 0 40 JFAB O=C(C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)N1CCN(c2ccccn2)CC1 18227683 PUVWAGJHDUOQMB-UHFFFAOYSA-N 464.591 2.984 0 40 JFAB COc1cc(OC)c(OC)cc1CNC(=O)CN1C(=O)N[C@@](C)(c2ccc(C(C)C)cc2)C1=O 19191105 UTYYOGIISLJORP-VWLOTQADSA-N 469.538 2.919 0 40 JFAB C[C@@H](O)[C@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC(=O)NCCC1=CCCCC1 20822279 KISAMXYYNQOBGS-YJYMSZOUSA-N 493.409 2.571 0 40 JFAB C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)Nc1cc(S(C)(=O)=O)ccc1Cl)C2=O 22119398 YJBDQAUEKIGUHE-ODXCJYRJSA-N 455.964 2.819 0 40 JFAB C[C@H]1CN(S(=O)(=O)N2CCN(Cn3cc(C(F)(F)F)cc(Cl)c3=S)CC2)C[C@@H](C)O1 23194983 PZUZYATUHQQBMT-BETUJISGSA-N 488.985 2.819 0 40 JFAB O=C(CNC(=O)C(=O)NCCc1cccs1)Nc1ccccc1C(=O)Nc1ccc(F)cc1 24978395 MGVQJFXPWKDJAM-UHFFFAOYSA-N 468.510 2.553 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2cccc(Cl)c2N2CCOCC2)C1 25069630 FSODTXJBAWPPPD-MRXNPFEDSA-N 482.990 2.821 0 40 JFAB COc1cc(-c2cc(C(=O)NCCN3CCOCC3)c3ccccc3n2)cc(OC)c1OC 25329883 WGPGZDSHWBXVAL-UHFFFAOYSA-N 451.523 2.990 0 40 JFAB COC(=O)c1ccc(NC(=O)CSc2nnc3nc(O)c(Cc4ccc(C)cc4)nn23)cc1 27299119 YUPIDLNTMHXGIR-UHFFFAOYSA-N 464.507 2.642 0 40 JFAB CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)CCc3ccccc3)CC2)o1 31547852 NCEPBXUMQOLBHJ-QGZVFWFLSA-N 462.568 2.995 0 40 JFAB Cc1ccccc1-c1noc(CN2CCN(CN3C(=O)N[C@]4(CCCC[C@H]4C)C3=O)CC2)n1 31784153 GEMRLHHIADMWAR-KOSHJBKYSA-N 452.559 2.621 0 40 JFAB O=C(OCc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc2c(=O)n3c(nc2c1)CCCCC3 32910456 AXNHKFSNVCDLCS-UHFFFAOYSA-N 497.573 2.501 0 40 JFAB C[C@@H](NC(=O)C1CCC(CNS(=O)(=O)c2ccc(Cl)cc2)CC1)C(=O)NCc1ccccn1 36575727 CRFLSFIVPSZRKI-WWDZGPRUSA-N 493.029 2.641 0 40 JFAB COc1ccc(C[C@H](NCc2nc3ccccc3c(=O)n2CC(N)=O)c2ccc(OC)cc2)cc1 49597299 FNLQURBLTCKJFH-DEOSSOPVSA-N 472.545 2.973 0 40 JFAB CCCCn1c(CCC(=O)N2CC[C@H](N3CCCC3)C2)nc2cc(S(=O)(=O)N(C)C)ccc21 60374150 OTMONQSZGUBBRH-IBGZPJMESA-N 475.659 2.716 0 40 JFAB CCOC(=O)N1CCC(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2Cc2ccco2)CC1 67239490 NXOHCGFFEPWGHI-UHFFFAOYSA-N 473.555 2.504 0 40 JFAB O=C(O)CN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@H](c2ccc(Cl)cc2)c2sc(=O)[nH]c2S[C@H]31 100902081 FXXPMNMDMFDBKP-BDPQLWMOSA-N 476.963 2.648 0 40 JFAB COc1ccc(F)cc1S(=O)(=O)N1CCC[C@@H](C(=O)NCc2c(OC)cccc2OC)C1 222623017 VXJXXDLUCKCPKA-OAHLLOKOSA-N 466.531 2.569 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)Nc1nnc(-c2ccccc2)s1 223400155 CMWOQRGYODPWLQ-UHFFFAOYSA-N 457.581 2.702 0 40 JFAB O=C(NCCOc1cccc2ccccc12)c1ccc(CS(=O)(=O)N2CCOCC2)cc1 223560066 UEYIOHIUKVFGOG-UHFFFAOYSA-N 454.548 2.811 0 40 JFAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223892967 RYYGVRKPSWNIGZ-BULFRSBZSA-N 469.557 2.943 0 40 JFAB CS(=O)(=O)N(CC(=O)Nc1ccc(Cc2ccncc2)cc1)c1ccc2c(c1)OCCO2 223990500 IAQNQNDBOCUDJQ-UHFFFAOYSA-N 453.520 2.848 0 40 JFAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1ccc(CN2CCCC2=O)cc1 224017099 KAHMABWZIBPTOL-QFIPXVFZSA-N 473.595 2.679 0 40 JFAB O=C(CSc1ccc(Cl)cc1)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 224430706 JCWFUTPYZIDEBQ-UHFFFAOYSA-N 471.000 2.648 0 40 JFAB CN(CC(=O)Nc1ccccc1C(=O)NCc1cccnc1)S(=O)(=O)c1ccc(Cl)cc1 225367988 AQZHLEIHNDPTGC-UHFFFAOYSA-N 472.954 2.924 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)N(C)CC(=O)NCCSc2nc(-c3ccccc3)n[nH]2)c1 225928110 YMLUIIDCOMNFMI-UHFFFAOYSA-N 459.597 2.618 0 40 JFAB O=C(NC1CCCCC1)[C@@H]1[C@H]2C=C[C@]3(O2)[C@@H](C(=O)NC2CCCCC2)N(Cc2cccnc2)C(=O)[C@H]13 245230010 JXWVVJYVOKKCLC-SHHGKLNCSA-N 492.620 2.630 0 40 JFAB O=C(C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(CC1CC1)CC2=O)NCCN1CCCC1 253396090 CZULMDFHMJDKES-OXOOYNAKSA-N 494.680 2.914 0 40 JFAB COc1cccc(N(CC(=O)NCCCn2ccnc2)S(=O)(=O)c2cc(C)ccc2OC)c1 408620726 LBLIFNSCZGWQFI-UHFFFAOYSA-N 472.567 2.611 0 40 JFAB CN1CC2(CCN(C(=O)c3cccc4[nH]ccc34)CC2)C[C@@H](O)[C@@H](O)Cc2ccccc2OCC1=O 643574232 KLFIKFZKUTWMNM-BJKOFHAPSA-N 491.588 2.596 0 40 JFAB O=C(Nc1ccccc1C(=O)NCCc1ccccc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 1425939 SFTOGQUTBHVITE-UHFFFAOYSA-N 493.585 2.932 0 40 JFAB CC[C@H]1CN(S(=O)(=O)c2ccc(OC)cc2)CC[C@H]1CC(=O)N(CC)C(=O)NCCCN(C)C 8295991 HXESSKYLVYHGCN-PMACEKPBSA-N 496.674 2.632 0 40 JFAB biogenic,in-vitro CC(C)(C)NC(=O)CNC(=O)N1CCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1 8734682 VAXYQMXBYUBGKA-UHFFFAOYSA-N 464.632 2.665 0 40 JFAB COc1ccc(NC(C)=O)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1F 8749889 CPSABMPZMDKYOI-QFIPXVFZSA-N 499.564 2.999 0 40 JFAB CC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(CCOc1cccc(C)c1)c1ccc(C)cc12 8843727 XDYYXHQSVHVJDL-HSZRJFAPSA-N 452.536 2.884 0 40 JFAB O=C([C@H]1CN(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c2ccccc2O1)N1CCCCC1 8965536 NMOWCKCTVMLSEJ-HSZRJFAPSA-N 483.590 2.891 0 40 JFAB CCS(=O)(=O)c1ccc2oc(SCC(=O)N(c3ccccc3)[C@H]3CCS(=O)(=O)C3)nc2c1 9780184 PXJGMEBEDCSRQG-INIZCTEOSA-N 494.616 2.934 0 40 JFAB Cc1ccc(C)c(NC(=O)CSc2nc(-c3ccco3)nc3c2c(=O)n(C)c(=O)n3C)c1 11758258 XCZXHMHXSFEWGG-UHFFFAOYSA-N 451.508 2.635 0 40 JFAB COc1ccc(CCNC(=O)Cn2cnc3c(cnn3-c3cccc(C)c3C)c2=O)cc1OC 12237818 XZKMVHBZDWQLSH-UHFFFAOYSA-N 461.522 2.575 0 40 JFAB NC(=O)[C@@H]1CCCN(C(=O)c2cccc(S(=O)(=O)Nc3ccc(Br)cc3)c2)C1 12536073 DIDGOVXBHCVHBN-CQSZACIVSA-N 466.357 2.587 0 40 JFAB COc1ccc(CNC(=O)CSc2nnc(-c3ccc(OC(F)F)cc3)n2N)cc1OC 12539120 IPCFHSQMPRVGCS-UHFFFAOYSA-N 465.482 2.686 0 40 JFAB COc1ccc(C[C@H](NC(C)=O)C(=O)NC2CCN(C(=O)Nc3ccccc3C)CC2)cc1OC 13085426 MMKYSSBGYLAIBH-QFIPXVFZSA-N 482.581 2.872 0 40 JFAB CCC[C@H](c1nnnn1C[C@@H]1CCCO1)N(CCCO)Cc1cc2cc(OCC)ccc2[nH]c1=O 13501060 NSXKAYGOJVHDDI-JTHBVZDNSA-N 484.601 2.818 0 40 JFAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccco1)C(=S)NC[C@H]1CCCO1)OCCO3 13570752 PTHQSKCOUYEGPM-QGZVFWFLSA-N 455.536 2.948 0 40 JFAB Cc1ccccc1NC(=O)Cn1c(=O)n(CCC(=O)NCc2cccs2)c(=O)c2sccc21 13593089 NUBKMKMBPDDWMX-UHFFFAOYSA-N 482.587 2.940 0 40 JFAB CCc1nnc(NC(=O)[C@H]2CC(=O)N(c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)C2)s1 13941744 OXIFCVKDEQKEBK-HNNXBMFYSA-N 477.612 2.513 0 40 JFAB COc1ccccc1-c1nn(Cc2ccccc2)cc1C(=O)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 14246490 LJNOWSMEJMRLCP-NRFANRHFSA-N 494.617 2.552 0 40 JFAB CCCn1nc(C(=O)NC2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c2ccccc2c1=O 14393699 IPBKCMSMKBKKDB-UHFFFAOYSA-N 468.579 2.698 0 40 JFAB COCCn1c(N)c(N(Cc2ccccc2)C(=O)Cc2coc3cc(C)c(C)cc23)c(=O)[nH]c1=O 14506553 UGRVPVAAKVOVMK-UHFFFAOYSA-N 476.533 2.904 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(Cn4nnc5ccccc54)cc3)CC2)s1 16146709 QWMJDWSEURTDLZ-UHFFFAOYSA-N 481.603 2.996 0 40 JFAB CCN(CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)Cc1ccccc1 16483196 QOBNOAKDFIPZFH-UHFFFAOYSA-N 451.976 2.822 0 40 JFAB COc1cn(CC(=O)NCCc2ccccc2)c(CN2CCN(c3ccc(F)cc3)CC2)cc1=O 16974565 IKLWMMMWTFTMDQ-UHFFFAOYSA-N 478.568 2.677 0 40 JFAB C[C@H](OC(=O)[C@H]1CC(=O)N(c2ccccc2F)C1)C(=O)N1c2ccccc2NC(=O)C1(C)C 17048708 ZTWKHKXUKXFCIN-GJZGRUSLSA-N 453.470 2.874 0 40 JFAB COC(=O)c1cc2c(=O)n(-c3ccc(S(=O)(=O)Nc4onc(C)c4C)cc3)ccc2nc1C 19962792 TZWKDNGSPMMDOK-UHFFFAOYSA-N 468.491 2.886 0 40 JFAB O=C(O)[C@H](c1c[nH]c2ccc(Cl)cc12)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 20726521 ADNACQYCWFLJAP-RTWAWAEBSA-N 455.898 2.931 0 40 JFAB O=C(C[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)NCCc1c[nH]c2ccc(Cl)cc12 20736646 RSBLECONSHQPNO-SFHVURJKSA-N 468.897 2.719 0 40 JFAB COC(=O)c1ccc(CNC(=O)[C@H](C)Sc2nnc(N3CCOCC3)n2-c2ccccc2C)cc1 21494181 JZJGLKXMABWWKV-SFHVURJKSA-N 495.605 2.996 0 40 JFAB CCOC(=O)c1sc2nc(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)[nH]c(=O)c2c1C 21847675 HEXQGRRFOAAQPZ-UHFFFAOYSA-N 470.551 2.516 0 40 JFAB C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(Cc2ccsc2)CC1 22789871 OAOQQJHEHHJNOC-GOSISDBHSA-N 462.641 2.677 0 40 JFAB CCc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(OC)cc3)c(=O)[nH]2)cc1 23118984 UNZBYENQGBFIEW-UHFFFAOYSA-N 459.549 2.905 0 40 JFAB COc1ccc(C)cc1CN1CCN(C(=O)CN2C(=O)N[C@@](C)(CCc3ccccc3)C2=O)CC1 24529334 PBOHFFDVNYEVQB-MHZLTWQESA-N 478.593 2.591 0 40 JFAB CCOc1ccc(NC(=O)CCCn2c(C)csc2=O)cc1S(=O)(=O)N1CCCC1 26369067 IIFDVSMSYVBVRR-UHFFFAOYSA-N 453.586 2.820 0 40 JFAB CC[C@H](C(=O)Nc1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 32850956 DOUVQEPBBBJXAT-HXUWFJFHSA-N 477.558 2.711 0 40 JFAB COc1cc2c(cc1OC)N(CN1CCCN(c3ccc(C(F)(F)F)cn3)CC1)C(=O)C2=O 32935496 LFZVASQCVBGSDZ-UHFFFAOYSA-N 464.444 2.817 0 40 JFAB CS(=O)(=O)Nc1ccc(C(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)c(Cl)c1 38753579 RWDDVNVSXAUQIW-AWEZNQCLSA-N 451.932 2.873 0 40 JFAB Cc1nccn1-c1ccc(CNC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1 44932861 USCFMDOYKIDZHR-HXUWFJFHSA-N 460.943 2.678 0 40 JFAB CCc1ccc2[nH]c(=O)c(CN(CCCO)Cc3nnnn3Cc3ccc(F)cc3)cc2c1 57640320 KFFNYRLGECKLJC-UHFFFAOYSA-N 450.518 2.649 0 40 JFAB Cn1c(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc(=O)c(O)c1CN1CC[C@H](c2ccccc2)C1 85878687 VPEVQZDQRBMPRM-PUHATCMVSA-N 486.616 2.861 0 40 JFAB biogenic Cc1ccc(NC(=O)CN2CCN(CC(=O)NCc3ccccc3)CC2)c(Br)c1 95947114 GXQJMIOBGKVEFQ-UHFFFAOYSA-N 459.388 2.630 0 40 JFAB C[C@H]1CCCN(c2nc(=O)c3c([nH]2)NC(=O)C[C@H]3C(=O)Nc2cccc(OC(F)(F)F)c2)C1 139080155 HLKKPCNYGUNTCQ-SMDDNHRTSA-N 465.432 2.969 0 40 JFAB CCOCCCNc1ccc(S(=O)(=O)NCCc2ccc(OC)c(OC)c2)cc1C(=O)O 217624561 YUWZPARQQSVHLV-UHFFFAOYSA-N 466.556 2.762 0 40 JFAB C[C@H](NC(=O)[C@@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1)c1ccc2c(c1)OCCO2 222713701 BKGIACOSFBGUIV-BUXKBTBVSA-N 452.916 2.516 0 40 JFAB Cc1ccccc1CN(C(=O)CN(c1ccccc1)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C 224120836 BDDQLDCFIZZJJC-FQEVSTJZSA-N 459.612 2.951 0 40 JFAB CC(C)n1c(=O)sc2cc(NC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)ccc21 225169307 REMZZZXPBBAHMG-UHFFFAOYSA-N 461.565 2.917 0 40 JFAB CN(C)Cc1nnnn1-c1cccc(C(=O)N2CCC[C@H]2c2nc(Cc3ccc(F)cc3)n[nH]2)c1 257335874 YMGRHJIALZDAOR-FQEVSTJZSA-N 475.532 2.549 0 40 JFAB COc1ccc(N([C@H](C)C(=O)NCc2cccc(CN3CCCC3)c2)S(C)(=O)=O)cc1OC 260892324 YBSPGQMYCHCCGL-GOSISDBHSA-N 475.611 2.771 0 40 JFAB O=C(O)COc1c(I)cc(/C=C/[N+](=O)[O-])cc1I 408782423 GXPQMRMYXJWHOQ-OWOJBTEDSA-N 474.976 2.607 0 40 JFAB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C/c3cccc(OC)c3OC)c2=O)=N1 409034837 IJGIJHQXLPFHNX-CURYZJDOSA-N 464.543 2.816 0 40 JFAB COC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc(OC)ccc3OC)CC2)cc1 409337211 XHBPVHUUJFYYJO-UHFFFAOYSA-N 462.524 2.530 0 40 JFAB COc1cccc(N2CCC(O)(CN3[C@@H](CNC(C)=O)C[C@]4(C)[C@H]3CCCC[C@]4(C)O)CC2)c1 585284442 SHEVCAUBIAUPHE-RCOXAODPSA-N 473.658 2.937 0 40 JFAB CC(C)C[C@@H]1NC(=O)C2(CCCCOC[C@@H](C)NC1=O)CCN(Cc1nccs1)CC2 643576477 LCHCUMVNFIMXDO-MOPGFXCFSA-N 450.649 2.961 0 40 JFAB COc1nccnc1NS(=O)(=O)c1ccc(NC(=O)c2cc(=O)c3ccccc3o2)cc1 949251 UXMOQMMSTDGLKR-UHFFFAOYSA-N 452.448 2.645 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3)c(=O)n2[C@H]1c1ccccc1OC 1209203 LASJATNRHFHBKT-PZHBDVNGSA-N 464.543 2.816 0 40 JFAB CCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)OCn1nnc2ccccc2c1=O 3536296 AURUOGOUCDPYNZ-UHFFFAOYSA-N 484.468 2.801 0 40 JFAB COc1ccc(-c2cc(C(=O)NCCc3nc4ccccc4[nH]3)nn2[C@@H]2CCS(=O)(=O)C2)cc1 8717930 QXGXIJFBKJDCMS-QGZVFWFLSA-N 479.562 2.767 0 40 JFAB Cc1nc2ccccc2c(=O)n1CC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 8776168 FWYCLTPTAVDSGA-UHFFFAOYSA-N 454.552 2.908 0 40 JFAB COc1ccc([C@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@@H]2C(=O)c2cccs2)c(OC)c1OC 9129938 WJAJGFVFAHBDFN-JCGVRSQUSA-N 460.430 2.878 0 40 JFAB Cn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc(N2CCOCC2)cc1 9504543 UBPHKFKARHOEOP-UHFFFAOYSA-N 484.557 2.703 0 40 JFAB O=C(CSc1nnnn1-c1ccc(Cl)cc1)c1ccc(CC(=O)N2CCOCC2)s1 9586203 XUHOLJOHOCWQDC-UHFFFAOYSA-N 463.972 2.754 0 40 JFAB CCOC(=O)CCCNC(=O)COC(=O)c1cc(Br)c(Br)s1 9630738 YHADOAWMSKFOHH-UHFFFAOYSA-N 457.140 2.889 0 40 JFAB COC(=O)Cn1c(=O)c2c(nc3n(-c4ccccc4Cl)c(-c4ccccc4)cn23)n(C)c1=O 9713406 VFZBOQODNBWMIE-UHFFFAOYSA-N 463.881 2.632 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)CNC(=O)c3ccc4ccccc4c3)CC2)cc1 9767487 GFMDGCMCCKLEAN-UHFFFAOYSA-N 465.575 2.801 0 40 JFAB O=C(CCc1nnc2n(CCc3ccccc3)c(=O)c3ccccc3n12)NCc1cccnc1 9831342 RUQGBVCFACTUSP-UHFFFAOYSA-N 452.518 2.931 0 40 JFAB CCOc1ccc(-c2ccc(=O)n(CCNC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)n2)cc1 9844397 VTXDJZJIVDPBBN-UHFFFAOYSA-N 496.589 2.524 0 40 JFAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N(Cc2ccco2)[C@H]2CCS(=O)(=O)C2)cc1 9952057 DMXRWMDOCTXYNG-FQEVSTJZSA-N 488.587 2.934 0 40 JFAB COc1cc(CCC(=O)N2CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc(OC)c1OC 10026756 QTXIPHVXWMKDGC-UHFFFAOYSA-N 476.595 2.877 0 40 JFAB COc1ccc(C(=O)O[C@@H](C)c2nc3sc4c(c3c(=O)[nH]2)CC[C@H](C)C4)cc1S(N)(=O)=O 11105605 QMXYRPFQJHQUHF-QWRGUYRKSA-N 477.564 2.683 0 40 JFAB O=C(Cc1ccc(F)cc1)NCCn1ncc2c(=O)n(Cc3ccc(Br)cc3)cnc21 12071346 WPKKKPASWSCEDG-UHFFFAOYSA-N 484.329 2.902 0 40 JFAB COC(=O)c1ccc2c(=O)n(CCC(=O)NC3CCN(Cc4ccccc4)CC3)c(S)nc2c1 12415882 SQNCBCUZQIBWND-UHFFFAOYSA-N 480.590 2.643 0 40 JFAB CN(C(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1F)[C@@H]1CCS(=O)(=O)C1 12487897 IKIVVQKPBGFUMO-MRXNPFEDSA-N 478.546 2.950 0 40 JFAB COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1Cc2c(OC)ccc(OC)c2[C@@H](O)C1 12545972 FBQIRKALVSGMEO-FQEVSTJZSA-N 490.578 2.719 0 40 JFAB COC(=O)c1ccc([C@H]2[C@H](C(=O)OCC(C)C)C(=O)C[C@@](C)(O)[C@@H]2C(=O)OCC(C)C)cc1 12661072 KCYAMSVWSIIKMK-UGCAPWQASA-N 462.539 2.911 0 40 JFAB C[C@@H](Sc1nc(C(C)(C)C)nc2c1c(=O)n(C)c(=O)n2C)C(=O)NC[C@H](C)c1ccccc1 12785599 KKNQITQWOKZKHI-LSDHHAIUSA-N 469.611 2.725 0 40 JFAB O=C(c1ccncc1)N1CCN(S(=O)(=O)c2cc(Br)ccc2Br)CC1 12795540 RPJYDQYOMZPWQW-UHFFFAOYSA-N 489.189 2.753 0 40 JFAB COc1cc(CCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc(OC)c1OC 12921603 JUGRLMKBKWCEPM-UHFFFAOYSA-N 482.986 2.832 0 40 JFAB Cc1[nH]c2ccccc2c1C(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 13056888 LZYOCOUIUHNZQG-UHFFFAOYSA-N 469.563 2.827 0 40 JFAB COc1ccccc1N1CCN(C(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)CC1 16694840 SXHYUOVLSWXLNB-UHFFFAOYSA-N 484.556 2.839 0 40 JFAB O=C(CCCc1nc(-c2ccccc2)no1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 19816244 KBIFRSIEQVPXPY-UHFFFAOYSA-N 456.524 2.719 0 40 JFAB COC(=O)c1c(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)sc2c1CCCC2 20245301 OURMYKLCXSZLDE-UHFFFAOYSA-N 469.560 2.804 0 40 JFAB COc1cc2c(c3oc(=O)c(CC(=O)NCCCN4CCOCC4)c(C)c13)CCC(C)(C)O2 20760374 UKOIAHQVLUJCFN-UHFFFAOYSA-N 458.555 2.595 0 40 JFAB biogenic CCOC(=O)[C@@H]1C(=O)N(CCOC)c2nc3ccccc3n2[C@@H]1c1ccc(OC)c(OC)c1 20802419 IUNFUUPAJJPORP-LEWJYISDSA-N 453.495 2.815 0 40 JFAB O=C(Cc1ccccc1)Nc1ccccc1C(=O)OCC(=O)N1CCN(C(=O)c2ccco2)CC1 21246202 LXAZEKQHZVQLLK-UHFFFAOYSA-N 475.501 2.602 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccncc3)c(=O)n2[C@@H]1c1ccccc1OC(C)C 22572521 ATGYQJHVMZBKLR-FBHQFGEZSA-N 463.559 2.981 0 40 JFAB O=C(OCCN1CCOC1=O)c1ccc(Oc2ccc(C(=O)OCCN3CCOC3=O)cc2)cc1 24923808 WOOSBSQTOAWQSB-UHFFFAOYSA-N 484.461 2.697 0 40 JFAB CCOc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(C[C@H]2CCCO2)C3=O)cc1 25203673 KWFMOMMCCVYLOA-GOSISDBHSA-N 452.463 2.656 0 40 JFAB C[C@H](OC(=O)c1ccccc1SC[C@]1(C)NC(=O)NC1=O)C(=O)N(C)Cc1cccc(F)c1 28803003 LZEAUEORDXJXHZ-PSLXWICFSA-N 473.526 2.720 0 40 JFAB O=C(Nc1ccc(N2CCOCC2)nc1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 28958589 IEJDMUAZVWNCCW-UHFFFAOYSA-N 464.547 2.922 0 40 JFAB COCC(=O)N[C@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3ccc(OC)c(OC)c3)[C@H](O)[C@H]2[C@@H]1C 30883827 CQDKDTUUTFVPEQ-QWRZEVFGSA-N 490.641 2.911 0 40 JFAB biogenic,in-vitro CN(C)S(=O)(=O)c1cc(C(=O)Nc2cc3c(cc2F)CCC(=O)N3)ccc1Br 32047623 DKIXAKYBKLJYJQ-UHFFFAOYSA-N 470.320 2.976 0 40 JFAB CCN(C(=O)[C@H](C)OC(=O)CCc1ccc(-c2ccccc2F)o1)[C@@H]1CCS(=O)(=O)C1 32824112 FKMLYFJZFHNRRO-JKSUJKDBSA-N 451.516 2.986 0 40 JFAB Cc1ccc(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)s1 33638519 KBQYJKUBVAPZEY-UHFFFAOYSA-N 458.561 2.900 0 40 JFAB O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)Nc1ccc(OC(F)F)cc1 35535135 SRZHVGHSKLFZFW-UHFFFAOYSA-N 459.902 2.886 0 40 JFAB CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)[C@H](C)N1CCN(C(=O)c2ccco2)CC1 35945980 NBGZGQNKXQHKRP-AWEZNQCLSA-N 456.474 2.862 0 40 JFAB Cc1nc(-c2cccc(Cl)c2)n(CC(=O)N2CCN(c3ccccc3F)CC2)c(=O)c1CCO 67301718 IPCLFTCXHFRNCM-UHFFFAOYSA-N 484.959 2.895 0 40 JFAB CC(=O)Nc1ccc(NC(=O)COC(=O)COc2ccc(I)cc2)cc1 72331033 SOQDCYDVEZGUGW-UHFFFAOYSA-N 468.247 2.810 0 40 JFAB Cc1ccccc1NC(=O)[C@@H]1[C@@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3cnn(C)c3C)c(=O)n12 100860038 UIHMXPHIHFNKRK-UAZRUNSHSA-N 499.596 2.675 0 40 JFAB COC(=O)[C@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C\c3ccc(Br)cc3)c(=O)n12 100936276 DZKQCGJUAUBQOZ-FZRMFGLYSA-N 485.359 2.622 0 40 JFAB C[C@@H](C(=O)OCC(=O)c1ccc(Br)cc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O 101227065 UJOSZOXREULCJG-PXYIWFMXSA-N 458.308 2.617 0 40 JFAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223893027 RYYGVRKPSWNIGZ-YHYVQYDKSA-N 469.557 2.943 0 40 JFAB COc1ccccc1OCCNC(=O)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1 224355937 MCWSNSDEIZBAAM-UHFFFAOYSA-N 450.532 2.571 0 40 JFAB CCc1ccc(N([C@@H](C)C(=O)NCc2ccc(CN3CCOCC3)cc2)S(C)(=O)=O)cc1 224578163 CPCUNZLMHJLHQT-IBGZPJMESA-N 459.612 2.552 0 40 JFAB COc1ccc(N(CCCC(=O)NCCOc2ccccc2C)S(C)(=O)=O)cc1OC 224731348 AFJOHTGVSZLRRW-UHFFFAOYSA-N 450.557 2.754 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)Nc1ccc(N2CCCC2)cc1 224937449 WWUDFOAGEHOWDX-UHFFFAOYSA-N 473.595 2.888 0 40 JFAB CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 225434778 ZKSQVKZLKMCXHE-OAQYLSRUSA-N 477.602 2.968 0 40 JFAB S=C(NCCN1CCOCC1)Nc1nc(N2CCCCC2)cc(N2Cc3ccccc3C2)n1 225903591 MGXYXXAPVCVPDS-UHFFFAOYSA-N 467.643 2.606 0 40 JFAB S=C(NCc1ccc2c(c1)OCCO2)Nc1nc(N2CCCCCC2)cc(N2CCOCC2)n1 226014764 QCTFQTMFHDNFHJ-UHFFFAOYSA-N 484.626 2.951 0 40 JFAB CN1CCC(n2ncc3c2-c2ccccc2OC32CCN(C(=O)N3CCOCC3)CC2)CC1 306144095 YVXNXBJMGOUOFZ-UHFFFAOYSA-N 451.571 2.953 0 40 JFAB CC(=O)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2nnc(C)s2)C3=O)cc1 408688083 PWOVVBSOGIBFMG-UHFFFAOYSA-N 464.459 2.645 0 40 JFAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(N)=O)cc2)C2CCCCC2)cc1OC 409003680 JSCCMTRPUSPANT-UHFFFAOYSA-N 475.567 2.765 0 40 JFAB COc1cc(CN2CC[C@H](O)[C@@](O)(COc3cccc(C)c3)C2)ccc1OCCn1cc(C)cn1 585281700 PJRDRCRFTKCSGK-SVBPBHIXSA-N 481.593 2.964 0 40 JFAB Cc1nc2cc(O)nn2c(C)c1CC(=O)NCc1nnc2c(Cl)cc(C(F)(F)F)cn12 1541005638 IINHFGIBBANGHT-UHFFFAOYSA-N 453.812 2.626 0 40 JFAB Cc1cccc(C(=O)N2CC3(C2)[C@@H](C(=O)N2CCN(C)CC2)c2ccccc2C(=O)N3C(C)C)c1 1549167052 LAFFFLWGIDDLIJ-XMMPIXPASA-N 474.605 2.612 0 40 JFAB CC(C)CC(=O)N1CCO[C@@](COc2cccc(Cl)c2)(CC(=O)N2CCN(C)CC2)C1 2037905384 VJCDNIOYVCTIJO-QHCPKHFHSA-N 451.995 2.527 0 40 JFAB O=S(=O)(NC[C@H]1CCCO1)c1ccc(S(=O)(=O)N(Cc2cccs2)C2CC2)cc1 933788 MBGBWQNKOVQACC-MRXNPFEDSA-N 456.611 2.559 0 40 JFAB COc1ccc(C(=O)NCC(=O)OCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)cc1OC 3271803 JBQQHKHVAYTNTR-UHFFFAOYSA-N 475.807 2.683 0 40 JFAB COc1cccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)cc3)o2)c1 4101331 FUGATMLBQOERIH-HUUCEWRRSA-N 472.523 2.795 0 40 JFAB CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)N(C1CCCCC1)[C@@H]1CCS(=O)(=O)C1 8824247 IESKLTSVSNZJHG-QGZVFWFLSA-N 470.613 2.829 0 40 JFAB Cn1c(=O)n(C)c2cc(NC(=O)CSc3nc(-c4cc(Br)ccc4O)n[nH]3)ccc21 9227714 ZIJFQHSJLQHPIJ-UHFFFAOYSA-N 489.355 2.861 0 40 JFAB COc1ccc(CC(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)cc1OC 9662416 ZBTINQOKOGLLRJ-UHFFFAOYSA-N 496.969 2.866 0 40 JFAB COc1cc(CS(=O)(=O)c2nc3ccccc3n2CC(=O)N2C[C@H](C)O[C@@H](C)C2)cc(OC)c1 9707448 NUKVEGQPBPOGDL-IRXDYDNUSA-N 487.578 2.663 0 40 JFAB O=C(Nc1ccc(N2CCOCC2)cc1)c1cc(S(=O)(=O)NC2CC2)ccc1Br 9743890 FJNBFITWPZDRBY-UHFFFAOYSA-N 480.384 2.979 0 40 JFAB O=C(NCCc1c[nH]c2ccccc12)C(=O)NCC[C@H]1CCCCN1S(=O)(=O)c1cccs1 9746988 JFVVRSUECGLHPZ-GOSISDBHSA-N 488.635 2.638 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)N2CCC[C@@H]2CNC(=O)C(=O)NCc2ccc(Cl)cc2)c1 9807105 GDWAOBQVQWZSOX-LJQANCHMSA-N 463.987 2.543 0 40 JFAB O=C(COc1ccccc1F)NCCn1ncc2c(=O)n(Cc3ccc(Cl)cc3)cnc21 9823580 NALRPQYJSQOQMX-UHFFFAOYSA-N 455.877 2.629 0 40 JFAB Cc1csc2nc(CSc3nnc(N4CCOCC4)n3-c3cccc(F)c3)cc(=O)n12 9847355 NWVQGJWUSOWDTN-UHFFFAOYSA-N 458.544 2.913 0 40 JFAB Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3cc4ccccc4o3)C2=O)c(C)n1[C@@H]1CCS(=O)(=O)C1 9908588 CLGYYDMAWDEJHW-OSPHWJPCSA-N 483.546 2.861 0 40 JFAB Cc1cn2c3c(=O)n(CCCN4CCCCCC4)c(=O)n(C)c3nc2n1-c1ccc(F)cc1 10108251 LDJPWSTYQSYHRZ-UHFFFAOYSA-N 452.534 2.852 0 40 JFAB Cc1ccc(NC(=O)[C@H](C)OC(=O)/C=C/c2ccccc2)cc1S(=O)(=O)N1CCOCC1 10898516 DYUASRBQDRJKSX-CKDFRHGISA-N 458.536 2.600 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(NC(=O)COc3cccc4c3OC(C)(C)C4)CC2)cc1 11191982 ZJSPLUMTTUBONB-UHFFFAOYSA-N 474.579 2.757 0 40 JFAB COC(=O)c1sc(NC(=O)COC(=O)c2cc(Cl)c(N)cc2OC)c(C(=O)OC)c1C 11457326 YWANWFSSQXOHNH-UHFFFAOYSA-N 470.887 2.669 0 40 JFAB O=C(NC1CCCC1)C(=O)N(Cc1ccco1)[C@H](C(=O)NC[C@@H]1CCCO1)c1ccc(F)cc1 12640840 MMBKEGRJHZHNBI-UNMCSNQZSA-N 471.529 2.843 0 40 JFAB CCOC(=O)c1c(NC(=O)COC(=O)CCOc2ccccc2C)sc(C(=O)NC)c1C 12877927 GMZLMCLKAJWHRM-UHFFFAOYSA-N 462.524 2.852 0 40 JFAB CC1CCN(Cc2nc(N3CCC4(CC3)NC(=O)NC4=O)c3c4c(sc3n2)CCC4)CC1 13016532 CEQVMYZCNBTTME-UHFFFAOYSA-N 454.600 2.590 0 40 JFAB COCCn1nnnc1[C@H](c1ccc(O)c(OC)c1)N1CCN(c2nc3ccccc3s2)CC1 13496462 CQHHNIDHZYOPFH-NRFANRHFSA-N 481.582 2.555 0 40 JFAB CC[C@@H](C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccc(F)cc1)C1CCCC1 13503061 BGCYIQWIGLEFLX-FQEVSTJZSA-N 465.547 2.563 0 40 JFAB Cc1cc(NC(=O)CCC(=O)N(CC(=O)NC[C@@H]2CCCO2)c2ccc(F)c(Cl)c2)no1 13505872 YAZRXHAZCQKAJR-HNNXBMFYSA-N 466.897 2.823 0 40 JFAB COCCNC(=O)[C@H](c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)c(C)c1 13509369 XBCBXASZBRAPPY-VWLOTQADSA-N 472.549 2.980 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)N3CC(=O)Nc4ccccc43)CC2)cc1C 14242862 HKKMRPWKNHSKTI-SFHVURJKSA-N 499.589 2.621 0 40 JFAB C[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)c1ccc(S(C)(=O)=O)cc1 15198693 OFGVHCZRTLJQGO-DOTOQJQBSA-N 468.572 2.507 0 40 JFAB Cc1cc(N2CCN(C(=O)CN(C)S(=O)(=O)c3ccc(Cl)cc3)CC2)nc(C(C)C)n1 16103171 ZAZDCXSYLIQTFB-UHFFFAOYSA-N 466.007 2.531 0 40 JFAB COc1cc(CNC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)ccc1OC(C)C 20488750 WSHZBUAEIMIRJQ-FQEVSTJZSA-N 468.959 2.979 0 40 JFAB Cc1ccc(NC(=O)CSc2nnnn2-c2cccc(Cl)c2)cc1S(=O)(=O)N(C)C 21533304 VVMZTSDENOIKCU-UHFFFAOYSA-N 466.976 2.605 0 40 JFAB COC[C@@H](C)NC(=O)c1cc(OC)c(OC)cc1N(Cc1ccccc1F)S(C)(=O)=O 22254706 NSFSSIPQRCQEFQ-CQSZACIVSA-N 454.520 2.574 0 40 JFAB Cc1ccc(S(=O)(=O)NCc2ccco2)cc1C(=O)N1CCN(C(=O)c2cccc(F)c2)CC1 23131883 CHLGTRWZRZCCIO-UHFFFAOYSA-N 485.537 2.804 0 40 JFAB O=C(c1cc(=O)c(OCc2ccc(F)cc2)c[nH]1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 23135612 UGMBJVJXTYIVRD-UHFFFAOYSA-N 465.481 2.780 0 40 JFAB CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)NCCc1ccccc1F 23643263 YVSWNXLOVUXWSN-NRFANRHFSA-N 450.532 2.649 0 40 JFAB CC(C)CN1C(=O)[C@H]2[C@@H](C(=O)Nc3ccc(F)cc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NCc1ccccc1 33939968 TUSAMHOPZWSNTH-UETMDFGDSA-N 477.536 2.887 0 40 JFAB COc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2 34878663 KCZDJLYEGNUBOF-UHFFFAOYSA-N 484.486 2.853 0 40 JFAB O=S1(=O)N=C(N2CCN(c3nn4cc(-c5ccccc5)nc4s3)CC2)c2ccccc21 40135283 IOWPLHBXMUBYDE-UHFFFAOYSA-N 450.549 2.729 0 40 JFAB O=C(CN1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1)N1CCC(c2ccccc2)=N1 62736152 RPXNISSDNYINCF-UHFFFAOYSA-N 476.968 2.645 0 40 JFAB COC(=O)c1ccccc1NC(=O)Cn1cnc2nc(N(C)Cc3ccccc3)sc2c1=O 67225706 MVVFZRLPXIQIMF-UHFFFAOYSA-N 463.519 2.915 0 40 JFAB CCNC(=O)[C@H]1CCCN(c2nc3ncn(CC(=O)Nc4ccc(C)cc4Cl)c(=O)c3s2)C1 67226301 NYSUYAUHSHFZJC-AWEZNQCLSA-N 489.001 2.806 0 40 JFAB O=c1occ(CN2CCN(c3ccccc3)CC2)c(O)c1CN1CCN(Cc2ccccc2)CC1 79501993 WTFZMIILIOVEDS-UHFFFAOYSA-N 474.605 2.985 0 40 JFAB Cc1ccc(S(=O)(=O)NCCC(=O)Nc2ccc(Cl)cc2)c(C)c1N(C)S(C)(=O)=O 95116976 KIRZGQPUNHDEKV-UHFFFAOYSA-N 474.004 2.660 0 40 JFAB Cc1ccccc1[C@H]1c2sc(=O)[nH]c2S[C@H]2[C@H]1[C@@H]1C[C@@H]2[C@H]2C(=O)N(CCC(=O)O)C(=O)[C@@H]21 101175688 QSFRAHJSAUCHEZ-LHKOSUIUSA-N 470.572 2.693 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 222551438 AUCSAMXPOYHTFF-KRWDZBQOSA-N 466.003 2.886 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 222951866 APAQBBOBEHQWBD-SFHVURJKSA-N 463.575 2.762 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 222952837 LSAQEFHQIKIMJE-OAHLLOKOSA-N 469.966 2.799 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C 223181475 VQYSWPLIBJUIHO-HXUWFJFHSA-N 499.008 2.645 0 40 JFAB Cc1ccc(C)c(N(CC(=O)NCc2ccccc2CN2CCCC2)S(=O)(=O)N(C)C)c1 224780050 MTXMFTQRSAJAOM-UHFFFAOYSA-N 458.628 2.828 0 40 JFAB CC(=O)N1CCN(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)C[C@H]1c1ccccc1 257306850 SWGYGXBDULZRKX-DEOSSOPVSA-N 484.622 2.705 0 40 JFAB Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)Nc1ccccc1Br 408622865 NUQOEZGNLAMYJP-UHFFFAOYSA-N 469.357 2.796 0 40 JFAB COc1ccc(OC)c(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)c2)c1 408662674 PEEANPLBWTWRIC-OALUTQOASA-N 464.474 2.955 0 40 JFAB COc1ccc(OC)c(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)cc2)c1 408670803 XGJDNSFNIPKVOZ-OALUTQOASA-N 464.474 2.955 0 40 JFAB O=C(CN1C(=O)N/C(=C\c2cccn2-c2ccc(O)cc2)C1=O)Nc1ccc(N2CCOCC2)cc1 409014176 GCYFHUSOUDKCKV-KQWNVCNZSA-N 487.516 2.551 0 40 JFAB Cc1cc(Br)cc(C)c1NC(=O)COc1ccc(N2C[C@H](C(N)=O)CC2=O)cc1 409132212 PBGHCIYIALMEER-CQSZACIVSA-N 460.328 2.922 0 40 JFAB NC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Br)cc3Cl)cc2)C1 409136266 SXJSUDNKLGWVTC-LLVKDONJSA-N 466.719 2.958 0 40 JFAB CCOCCCNC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1 409138862 IZYLSJVERXBIQW-UHFFFAOYSA-N 450.557 2.750 0 40 JFAB CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(OC)cc1 409165836 ANLVWKCFSFLCMA-UHFFFAOYSA-N 469.567 2.905 0 40 JFAB CCN([C@@]1(C)CCS(=O)(=O)C1)S(=O)(=O)c1cc(Br)ccc1Br 575420611 CSPFGUFLWIOIHY-ZDUSSCGKSA-N 475.224 2.799 0 40 JFAB COc1ccc([C@H](CC(=O)NCCc2cn3c(n2)SCC3)c2oc(C)cc(=O)c2O)cc1 1547139161 KOVBHRRRYQSTEM-SFHVURJKSA-N 455.536 2.846 0 40 JFAB biogenic O=C(Nc1cccc2ccccc12)O[C@@H]1CO[C@@H]2[C@@H](NS(=O)(=O)c3cccs3)CO[C@H]12 4235444 KHSHOXFMVPRQGP-ONCXSQPRSA-N 460.533 2.963 0 40 JFAB biogenic,in-vitro COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3ccc(OC)nn3)cc2)cc1 6088753 CKPMQEVIYMNWJC-WLRTZDKTSA-N 499.574 2.821 0 40 JFAB aggregator CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3cc(C)on3)o2)cc1 6512034 ABNRMKSHKYYYEM-UHFFFAOYSA-N 451.530 2.794 0 40 JFAB CC[C@@H](C(=O)NC(C)(C)C)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1ccc(OC)cc1OC 6631672 LCTSCJPIUAJTIK-KRWDZBQOSA-N 484.557 2.985 0 40 JFAB O=C(CCCOc1ccc(Br)cc1)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 8726908 SBNSPPSOVPGYRW-UHFFFAOYSA-N 497.411 2.945 0 40 JFAB COCCN1C(=S)N[C@@H](c2ccccc2)C2=C1N[C@H](c1ccccc1)N(CCOC)C2=O 8877875 KPZIEAWOJCJDDJ-SFTDATJTSA-N 452.580 2.553 0 40 JFAB CSc1ccccc1C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1 8882158 XLHHPCDQAMDJNM-UHFFFAOYSA-N 462.593 2.715 0 40 JFAB CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCC[C@@H]3C)cc2)sc2c1CCN(C)C2 8920087 UJOHDNAUCYSMOG-HNNXBMFYSA-N 490.651 2.911 0 40 JFAB CCN(C(=O)CSc1nc(C)nc2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9166399 QTXWEYRTLMDICM-UHFFFAOYSA-N 476.562 2.564 0 40 JFAB COC(=O)c1sc(NC(=O)COC(=O)c2cc(Br)ccc2O)c(C(=O)OC)c1C 9499735 BPJLOSOHAMMRCU-UHFFFAOYSA-N 486.296 2.893 0 40 JFAB C[C@@H]1CCc2sc(-c3nnc(SCC(=O)c4c(N)n(C5CC5)c(=O)[nH]c4=O)o3)cc2C1 9515918 MYXVDSRKHZXTIF-SECBINFHSA-N 459.553 2.665 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c1 9545614 KHGRVZFBIOVNGL-UHFFFAOYSA-N 495.623 2.763 0 40 JFAB Cc1ccc(NC(=O)[C@H](C)Sc2nnc(C3CC3)n2C2CC2)cc1S(=O)(=O)N1CCOCC1 9546666 RLKLRXYTYZBXPU-HNNXBMFYSA-N 491.639 2.939 0 40 JFAB CCOC(=O)C1=C(N)Oc2cc(C)n(C)c(=O)c2[C@@]12C(=O)N(Cc1ccccc1)c1ccccc12 9742988 IYMGMATZJUGCER-HHHXNRCGSA-N 471.513 2.652 0 40 JFAB CCS(=O)(=O)c1ccccc1C(=O)Nc1sc2c(c1C(=O)OC)CCN(C(=O)OC)C2 9762041 MCNXOCFEIVYGRM-UHFFFAOYSA-N 466.537 2.705 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(CNC(=O)N2CCN(c3cc(C)nc(C(C)C)n3)CC2)cc1 9862465 DWNHFQDKQLXQNZ-UHFFFAOYSA-N 488.658 2.971 0 40 JFAB Cc1nc(-c2cccs2)sc1C(=O)N1CCN(S(=O)(=O)c2c(C)noc2C)CC1 9873645 VQMLJBBGWVICOG-UHFFFAOYSA-N 452.583 2.932 0 40 JFAB CC(C)OC(=O)CCNC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 9931756 MSFLOHJCSVGORA-UHFFFAOYSA-N 462.524 2.720 0 40 JFAB COc1ccc(-c2noc(CCC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)n2)cc1 11412907 RYYKHRBNNOJVSR-UHFFFAOYSA-N 450.495 2.751 0 40 JFAB COc1ccc(NC(=O)Cn2nc(-c3ccco3)c3sc(N4CCOCC4)nc3c2=O)cc1OC 11666302 LBQYLPKWGFYQKP-UHFFFAOYSA-N 497.533 2.606 0 40 JFAB COc1ccc(Cl)cc1NS(=O)(=O)c1c(C)cc(N2C(=O)CCS2(=O)=O)cc1C 11904793 AUSSHXYWQRRWRN-UHFFFAOYSA-N 458.945 2.833 0 40 JFAB Cc1ccc(S(=O)(=O)NCC(=O)NC[C@H](O)Cn2c3ccccc3c3ccccc32)cc1 12249860 BNILRKXKQYSBCW-SFHVURJKSA-N 451.548 2.559 0 40 JFAB COc1ccccc1CNC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 12563703 UMJSAOQSSABJJS-UHFFFAOYSA-N 460.552 2.733 0 40 JFAB CCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 12604166 SYVSSAFBDYGOEO-UHFFFAOYSA-N 485.610 2.782 0 40 JFAB CCOC(=O)c1c(NC(=O)COC(=O)CNC(=O)C2CCCCC2)sc2c1CCCC2 12653543 CDPSBQHJNFAQSK-UHFFFAOYSA-N 450.557 2.982 0 40 JFAB O=C([C@H]1COc2ccccc2O1)N1CCN(Cc2nc3scc(-c4ccco4)c3c(=O)[nH]2)CC1 12795242 VUWNTJMNWCXVDR-LJQANCHMSA-N 478.530 2.729 0 40 JFAB COc1ccc(Cl)cc1NC(=O)CN(C)CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 13134940 HQJQWVKRLVCEKO-UHFFFAOYSA-N 495.001 2.642 0 40 JFAB O=C(OCc1cc(Cl)cc2c1OCOC2)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(Cl)cc1 13148844 OJXJCASVPIHBKX-AEFFLSMTSA-N 488.345 2.727 0 40 JFAB CC(=O)c1cc(NC(=O)CSC(=S)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc2c1OCO2 13572862 LDAMYPAOQXIIIH-CABCVRRESA-N 485.587 2.856 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3OC)c(=O)n2[C@@H]1c1ccccc1 13739279 ADTJGAOQUXMTDR-WVWKGNOCSA-N 464.543 2.816 0 40 JFAB CCO[P@@](=O)(O)c1ccc(OCCOCCOc2ccc([P@](=O)(O)OCC)cc2)cc1 13810548 FGYVPIDIZVJNGS-UHFFFAOYSA-N 474.383 2.855 0 40 JFAB O=C(NC[C@@H]1CCCO1)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1 19868898 VRKKQTCNIYWXFP-IRXDYDNUSA-N 477.608 2.696 0 40 JFAB COc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)NCC(C)C)cc2)cc1OC 20019443 LLGJCUURUUBYNO-MRXNPFEDSA-N 450.557 2.894 0 40 JFAB COc1ccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1OC 20109105 WGXQGKLXGJGLGX-NRFANRHFSA-N 460.596 2.995 0 40 JFAB Cc1cc(C)c(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c(C)c1N(C)S(C)(=O)=O 20347429 JVQLWANISAZHAA-UHFFFAOYSA-N 465.641 2.514 0 40 JFAB COc1ccc(CC(=O)Nc2ccccc2-n2nc(C)cc2C)cc1S(=O)(=O)N1CCOCC1 25013116 GKXFQEPEFQRHSC-UHFFFAOYSA-N 484.578 2.700 0 40 JFAB C[C@@H](OC(=O)C1=NN(c2ccc(F)cc2)[C@H](C(N)=O)C1)C(=O)Nc1nc(-c2ccccc2)cs1 25054379 AHDAGVNNTHCBNO-YJYMSZOUSA-N 481.509 2.940 0 40 JFAB COC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)c1ccc(S(=O)(=O)NC2CC2)cc1)CC3 25454214 FKIXYFKGIFXKII-UHFFFAOYSA-N 453.520 2.594 0 40 JFAB Cc1cc2nc(C)c(CCC(=O)O[C@H](C)C(=O)NCC(=O)Nc3ccc(F)c(F)c3F)c(C)n2n1 26199528 LTUAOTUFXGDHQS-CQSZACIVSA-N 491.470 2.691 0 40 JFAB COC(=O)[C@@H](c1ccccc1Cl)N1CCN(C(=O)CCCN2C(=O)c3ccccc3C2=O)CC1 32882096 PYICXKSCPMYBNC-JOCHJYFZSA-N 483.952 2.775 0 40 JFAB CCNC(=O)[C@H]1CCCN(c2nc3ncn(CC(=O)Nc4ccc(C)c(Cl)c4)c(=O)c3s2)C1 33141242 ZZKZJFOJPBSRIZ-AWEZNQCLSA-N 489.001 2.806 0 40 JFAB COc1cc(CNC(=O)CN2CCN(C(=O)c3ccco3)CC2)ccc1OCc1ccccc1 35392883 KTIXLTCXZXHXMS-UHFFFAOYSA-N 463.534 2.941 0 40 JFAB CCN(CC)[C@H](CNC(=O)CN1C(=O)N[C@@](C)(c2ccc(C)cc2)C1=O)c1cccc(OC)c1 36751147 QGJVULGUTQDODL-GJZUVCINSA-N 466.582 2.970 0 40 JFAB CCc1ccc([C@@H](C)NCC(=O)Nc2sc(C(=O)OC)c(CC(=O)OC)c2C(=O)OC)cc1 39978750 XXUULLGSRGSXJO-CYBMUJFWSA-N 476.551 2.889 0 40 JFAB COc1ccccc1CNC(=O)COc1coc(CN2CCc3cc(OC)c(OC)cc3C2)cc1=O 49543611 CKVKRWXBMWISRS-UHFFFAOYSA-N 494.544 2.919 0 40 JFAB biogenic COc1ccc(S(=O)(=O)N[C@H](C(=O)N2CCC[C@@H](CN3CCC(C)CC3)C2)C(C)C)cc1 70036786 IZKAJIHNIDJEGO-REWPJTCUSA-N 465.660 2.969 0 40 JFAB O=C(CSc1ccccc1Cl)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 89821216 YYSRJCOFOHPTDJ-UHFFFAOYSA-N 468.984 2.736 0 40 JFAB Cc1ccc([C@H]2Cn3nnc(C(=O)N4CCN(C(=O)c5cccc(N(C)C)c5)CC4)c3CO2)cc1 97943640 NVBITWBYAFQDPH-HSZRJFAPSA-N 474.565 2.522 0 40 JFAB COc1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]3C2=O)[C@H]2[C@H]3C(=O)N(c5ccc(OC)cc5)C(=O)[C@@H]3[C@H]42)cc1 100771386 JHQCDAUEJOUSCU-JPVWBJHGSA-N 484.508 2.677 0 40 JFAB O=C(COC(=O)C[C@@H]1C[C@H]2CC[C@H]1C2)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 102227933 SRYOJWCOKWQKTQ-JYJNAYRXSA-N 470.975 2.669 0 40 JFAB CCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(C(=O)OC(C)C)cc3)C2)cc1 138850189 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2.892 0 40 JFAB Cc1oc2cc(OCC(=O)N[C@@]3(C)CCS(=O)(=O)C3)ccc2c(=O)c1Oc1ccccc1 9412061 NERHMTVLJHFPLI-QHCPKHFHSA-N 457.504 2.966 0 40 JFAB Cc1cc(C)c(S(=O)(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2cccs2)c(C)c1 9708523 WYAYIDGAQFSVLT-UHFFFAOYSA-N 470.638 2.875 0 40 JFAB O=S(=O)(c1cccc(-c2nnc(Sc3ncnc4sccc34)o2)c1)N1CCOCC1 9724275 MWPBQCABZYVYMB-UHFFFAOYSA-N 461.550 2.913 0 40 JFAB COC(=O)C1=C(N)Oc2cc(C)[nH]c(=O)c2[C@@]12C(=O)N(Cc1ccccc1Cl)c1ccccc12 9742780 VNWITODBHYRNNZ-RUZDIDTESA-N 477.904 2.905 0 40 JFAB CCN(CC)CCn1c2c(c(SCC(=O)Nc3ccc4c(c3)OCCO4)nc1=O)CCC2 9745510 COJZTHWRCOVBCK-UHFFFAOYSA-N 458.584 2.576 0 40 JFAB C[C@H](Sc1nnc(N2CCOCC2)n1-c1cccc(F)c1)C(=O)NCc1ccc2c(c1)OCO2 9783084 JRYORNZPFMAIOP-HNNXBMFYSA-N 485.541 2.769 0 40 JFAB C[C@H]1CN(C(=O)c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c2)C[C@@H](C)O1 12555460 CRQHVYSOGGMYHF-HDICACEKSA-N 461.559 2.586 0 40 JFAB COc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)C(=O)NC2CCCCC2)C(C)C)cc1 12641447 LNTAYERLMQLRJC-FCHUYYIVSA-N 459.587 2.717 0 40 JFAB 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Cc1cc(NC(=O)Cn2nc(S(=O)(=O)c3ccccc3)ccc2=O)ccc1Br 23126262 PWRVXTXAHXZDGF-UHFFFAOYSA-N 462.325 2.786 0 40 JFAB O=C(CSc1ccccc1C(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1)N1CCCC1 25344388 GIERUXDYJYEHBO-UHFFFAOYSA-N 487.647 2.689 0 40 JFAB Cc1cnc2c(S(=O)(=O)NCc3ccc(S(=O)(=O)N4CCCC4)s3)cccc2c1 28059061 CIFTUYCEAVRDRV-UHFFFAOYSA-N 451.595 2.868 0 40 JFAB Cc1cccc(NC(=O)CCN2C(=O)[C@H]3[C@@H]4C[C@@H]([C@@H]5Sc6[nH]c(=O)sc6C=C45)[C@@H]3C2=O)c1 32598023 HLKYYESPTLHTQY-UPQOXJCWSA-N 467.572 2.882 0 40 JFAB CCOc1ccccc1NC(=O)Cn1nc2c3cc(-c4ccc(OC)cc4)nn3ccn2c1=O 38487550 APTMPFUPFXEDGH-UHFFFAOYSA-N 458.478 2.857 0 40 JFAB COc1cccc(-c2nn3c(=O)cc(CN4CCN(C(=O)c5cccs5)CC4)nc3s2)c1 41077368 WYLYMVVTVBFWAC-UHFFFAOYSA-N 467.576 2.846 0 40 JFAB CCOc1ccccc1N1CCN(CC2=C(C(=O)OC)[C@H](c3cccs3)NC(=O)N2)CC1 57415967 QWBJOXXKLRQHHG-NRFANRHFSA-N 456.568 2.750 0 40 JFAB O=C(CCc1ccc2c(c1)OCO2)NC[C@@H](NC(=O)CCc1ccc2c(c1)OCO2)C1CC1 58162137 BDIQTUBHSOWUFB-LJQANCHMSA-N 452.507 2.720 0 40 JFAB COc1ccc([C@]2(C)NC(=O)N(NC(=O)CNC3(c4ccc(Br)cc4)CC3)C2=O)cc1 62626273 IMWLNMLZWMUZKZ-NRFANRHFSA-N 487.354 2.535 0 40 JFAB CCOC(=O)c1ccccc1NC(=O)Cn1nc2cc(C)nc(N3CCc4ccccc4C3)n2c1=O 67219674 OGAKUABVAAARDK-UHFFFAOYSA-N 486.532 2.578 0 40 JFAB CCNC(=O)[C@H]1CCCN(c2nc3ncn(CC(=O)N(CC)c4cccc(C)c4)c(=O)c3s2)C1 67226290 PGKKBZPLDRXRJJ-KRWDZBQOSA-N 482.610 2.567 0 40 JFAB CCOc1ccccc1NC(=O)Cn1c(=O)ncc2cc(S(=O)(=O)N3CCCC[C@@H]3C)ccc21 71772631 QFCFREZJEXMXST-KRWDZBQOSA-N 484.578 2.997 0 40 JFAB COc1ccc(S(=O)(=O)Nc2cnc(N3CCN(c4ccccn4)CC3)nc2)c(C)c1C 77196720 NIULIAQOKNPWLQ-UHFFFAOYSA-N 454.556 2.624 0 40 JFAB COc1cccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5[C@@H](C4=O)[C@H]4C=C[C@H]5C4)c3)CC2=O)c1 100398826 DRWCAAVPLFQKNF-LTSYSURUSA-N 472.497 2.965 0 40 JFAB O=c1c(CN2CCSCC2)coc(O)c1CN1CCN(c2ccc(C(F)(F)F)cn2)CC1 101374140 FALZXXILCUJPHL-UHFFFAOYSA-N 470.517 2.630 0 40 JFAB COc1ccc(S(=O)(=O)Nc2nnc(SCC(C)C)s2)cc1C(=O)N1CCOCC1 223711674 RZQRFWJWLDKGIU-UHFFFAOYSA-N 472.614 2.568 0 40 JFAB CC(C)Oc1cccc(N(CC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)c1 223878915 DOGWLEPYWIGGFU-INIZCTEOSA-N 468.597 2.521 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 223901093 VRSGVRPKXMYSJI-ZDUSSCGKSA-N 498.388 2.691 0 40 JFAB Cc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1 224085910 NGAYPWPMGXQMBF-FQEVSTJZSA-N 459.612 2.951 0 40 JFAB CS(=O)(=O)N(CC(=O)NCCCN1CCc2ccccc2C1)Cc1ccccc1Cl 224639490 NWPNRVMYCXJUCN-UHFFFAOYSA-N 450.004 2.666 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1nnc(NC(=O)c2cccc(C)c2)s1 225701771 QQDCBJQVYKTPLA-UHFFFAOYSA-N 492.535 2.703 0 40 JFAB CN(CCc1ccccc1)[C@H]1[C@H](NC(=O)CCC(=O)O)C[C@@H](Oc2ccccc2Cl)[C@@H]1O 257334264 YFEUJOYFGSOMEX-YKBLPDKLSA-N 460.958 2.745 0 40 JFAB COc1ccccc1N(CC(=O)N(Cc1ccccc1C)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O 260905909 PMKTTZBAFYBJHK-HXUWFJFHSA-N 489.638 2.959 0 40 JFAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2ccc(I)cc2)cc1 408595544 QSDDTWBFAUYZLL-GFCCVEGCSA-N 474.320 2.995 0 40 JFAB CCOC(=O)C1CCN(S(=O)(=O)c2ccc(O[C@H](C)C(=O)NC3CCCCC3)cc2)CC1 408614141 YUTVOXSHEADCPA-QGZVFWFLSA-N 466.600 2.867 0 40 JFAB COc1cccc(CN(Cc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(-n3cnnn3)cc2)c1 1357076 YEIGIWUCKPTHJS-UHFFFAOYSA-N 479.518 2.791 0 40 JFAB COCCCNC(=O)c1c(N)n(-c2cc(OC)c(OC)c(OC)c2)c2nc3ccccc3nc12 2250859 VIFPXOUGVVZCNH-UHFFFAOYSA-N 465.510 2.948 0 40 JFAB CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3c(OC)cccc3OC)cc2)CC1 4123015 KPNIRIBYNKUBSK-UHFFFAOYSA-N 456.568 2.889 0 40 JFAB COc1ccc(CCNC(=O)CCn2c(=O)c3ccccc3n(Cc3ccccc3)c2=O)cc1OC 8593441 SPVCNUIOZNWGSP-UHFFFAOYSA-N 487.556 2.978 0 40 JFAB COc1ccc(C2(CNC(=O)Cc3c(C)c4c(O)cc(O)cc4oc3=O)CCOCC2)cc1 8765231 AWACBKZISYUTBZ-UHFFFAOYSA-N 453.491 2.928 0 40 JFAB biogenic O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1)NCc1ccco1 9509000 DHCOYLFUONSSHM-UHFFFAOYSA-N 462.553 2.913 0 40 JFAB CCOc1ccccc1C(=O)NCC(=O)OCc1nnc(-c2cc(OC)c(OC)c(OC)c2)o1 9586784 ISBDDIUEEDLDIK-UHFFFAOYSA-N 471.466 2.634 0 40 JFAB CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 9662698 UUHONWSCJIUHRN-QFIPXVFZSA-N 491.635 2.576 0 40 JFAB Cc1csc2nc(COC(=O)c3ccc4c(c3)S(=O)(=O)N=C3CCCCCN34)cc(=O)n12 9789391 HTEMGLSHGYXSDB-UHFFFAOYSA-N 472.548 2.903 0 40 JFAB CC(=O)c1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)cc1 9818187 NCPGWEHIWBBOEG-UHFFFAOYSA-N 487.397 2.625 0 40 JFAB Cc1ccc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)cc1S(=O)(=O)N1CCCCC1 9981709 QLAXAMLCUOJCLU-UHFFFAOYSA-N 459.355 2.672 0 40 JFAB COCCn1c(S[C@H](C)C(=O)Nc2sc3c(c2C(N)=O)CCC3)nnc1-c1ccncc1 10021814 DWCYIZYRVJLSTI-GFCCVEGCSA-N 472.596 2.755 0 40 JFAB CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)N3CCN(c4cnccn4)CC3)c2)cc1 10644696 LYLJWHLCKQNUIY-UHFFFAOYSA-N 467.551 2.639 0 40 JFAB O=S(=O)(c1cc(Cl)ccc1Cl)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 12390522 XHKUJARUPPPBFV-UHFFFAOYSA-N 493.419 2.693 0 40 JFAB O=C(CNC[C@H]1CCCO1)Nc1ccc(Oc2ccc(NC(=O)CNC[C@H]3CCCO3)cc2)cc1 12492872 HEYXRNRBXHSXGH-DNQXCXABSA-N 482.581 2.893 0 40 JFAB CN(Cc1ccccc1N1CCCC1)C(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 12543242 XLIXMEXHGKNWEO-UHFFFAOYSA-N 461.559 2.719 0 40 JFAB CNC(=O)NC(=O)[C@@H](Sc1nc2ccccc2c(=O)n1CCCN(C)C)c1ccccc1 12974443 AZKPUCDPFNRFGN-IBGZPJMESA-N 453.568 2.637 0 40 JFAB O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCC[C@@H](c2nnc3ccccn23)C1 13731782 LLJKXNGUKUFNLE-LJQANCHMSA-N 453.568 2.924 0 40 JFAB N=C(N)Nc1ccc2c3c([nH]c2c1)[C@@H]1Oc2c(O)ccc4c2[C@@]12CCN(CC1CC1)[C@H](C4)[C@]2(O)C3 13863070 XDKOGAAFSBGLBO-GYHUNEDQSA-N 471.561 2.878 0 40 JFAB in-vitro CC(C)c1nnc(NC(=O)CSc2nnc(CCNC(=O)c3ccccc3F)n2C)s1 13956385 GZQDSOKEZNSLFJ-UHFFFAOYSA-N 463.564 2.632 0 40 JFAB CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(N5CCOCC5)nnnc4c23)CS1 19707985 SLWKBKNQZXJSPD-UHFFFAOYSA-N 458.613 2.876 0 40 JFAB CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCN(CC)CC3)cc2c1 19941441 MSOAOHLVJQFVGB-XMMPIXPASA-N 475.572 2.991 0 40 JFAB COCCn1nnnc1[C@@H](c1cc2ccc(C)cc2[nH]c1=O)N1CCN(c2cccc(C)c2C)CC1 19973005 GOZWAGJBTLAYNX-RUZDIDTESA-N 487.608 2.998 0 40 JFAB Cc1ccccc1CN1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)CC1 22227990 HNILSPYFVIHQDI-UHFFFAOYSA-N 459.587 2.879 0 40 JFAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C)COC)cc1Cl 22248271 VTHKZQJDGDIBJR-BEFAXECRSA-N 454.976 2.779 0 40 JFAB CCN(CC)CCn1c(NC(=O)CN2C(=O)N[C@]3(CCCC[C@@H]3C)C2=O)nc2ccccc21 22284913 HSONEKMGGHHQLY-XDHUDOTRSA-N 454.575 2.817 0 40 JFAB O=C(CN1CCN(CC(=O)N2CCCCCC2)CC1)N[C@@H](c1ccccc1)c1cccs1 22920270 LMNVIMGKSNSLLR-VWLOTQADSA-N 454.640 2.974 0 40 JFAB CSCC[C@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)NCCCn1nc(C)cc1C 23246025 QKNFJGJQDJPSLZ-RNTFSAEZSA-N 450.630 2.718 0 40 JFAB COc1cc(OC)cc(C(=O)N[C@H](C(=O)N2CCN(Cc3ccc(OC)c(F)c3)CC2)C(C)C)c1 23737830 ZTTPBPGLVIAWAA-DEOSSOPVSA-N 487.572 2.950 0 40 JFAB Cc1cc(C)c(S(=O)(=O)N2CCN([C@H]3CC(=O)N(c4ccccc4Cl)C3=O)CC2)c(C)c1 25784548 IYIZBFLOALSXRD-FQEVSTJZSA-N 475.998 2.904 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccn(COc2ccccc2Cl)n1 28229330 WCGMILHUPSWNOX-UHFFFAOYSA-N 476.942 2.846 0 40 JFAB C[C@H](C(=O)Nc1ccc(Br)cc1)N1CCN(S(=O)(=O)c2cccs2)CC1 34853987 ITCOVUDNILLGGB-CYBMUJFWSA-N 458.403 2.844 0 40 JFAB COC(=O)[C@@H]1CN(C(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC[C@H]3C)c2)c2ccccc2O1 36416377 HHSHKGYPBHLRQM-IERDGZPVSA-N 488.562 2.839 0 40 JFAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1N1CCN(C(=O)/C=C/c2ccccc2Cl)CC1 56936120 CLJMFFGZZIBPCS-UCFODXPJSA-N 463.003 2.875 0 40 JFAB O=C(c1cccnc1)N1CCCc2cc(NS(=O)(=O)c3ccc4[nH]c(=O)oc4c3)ccc21 62004166 QRCWQZNVDOKXOX-UHFFFAOYSA-N 450.476 2.910 0 40 JFAB Cc1nc(C2(NCn3c(=S)oc4ccc(S(=O)(=O)N5CCOCC5)cc43)CCCC2)no1 62621061 ABPXVUMHVAZDRH-UHFFFAOYSA-N 479.584 2.693 0 40 JFAB CCCc1nnc(S)n1CC(=O)NC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCOCC1 78724115 NPMJEANQSGKGDD-INIZCTEOSA-N 457.522 2.728 0 40 JFAB C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CCC[C@H]2c2ccc3c(c2)OCCO3)C1=O 103354147 FGTDBTKNSGMOBC-FNZWTVRRSA-N 478.549 2.569 0 40 JFAB CCCNS(=O)(=O)c1ccc(OCC(=O)NCCSc2nc(-c3ccccc3)n[nH]2)c(C)c1 222790337 UOTJUSSTAYWPKH-UHFFFAOYSA-N 489.623 2.756 0 40 JFAB CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 222808631 LSIFXNDSWSKFPD-SFHVURJKSA-N 489.638 2.922 0 40 JFAB COc1ccc(CN(C(=O)Cc2ccc(OC)c(OC)c2)[C@H](C)C(=O)NC[C@@H]2CCCO2)cc1 222960778 ZYWMHDADOVCULQ-GCJKJVERSA-N 470.566 2.967 0 40 JFAB Cc1ccc(N([C@@H](C)C(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)cc1C 223845383 SZBBVOGHNQKWFD-IRXDYDNUSA-N 452.598 2.739 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 224128217 COTHUZOENMJJDI-HXUWFJFHSA-N 471.579 2.555 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C 224167230 JTJMURSEWIKBPR-QFIPXVFZSA-N 492.617 2.690 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N2C[C@@H](C(=O)NCc3ccccc3)Oc3ccccc32)cc1 226001952 GFILYWWKDUZRSD-DEOSSOPVSA-N 493.585 2.726 0 40 JFAB CCCCN1C(=O)[C@@H]2[C@H]([C@H](O)c3ccc(Cl)cc3)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 248213025 FCCFRZPQNNQUST-IYXACIGFSA-N 453.926 2.594 0 40 JFAB Cc1cc(Oc2ccc(C(N)=O)cc2)nc([C@@H]2CCCCN2CC(=O)Nc2cnn(C)c2C)n1 257275004 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2.670 0 40 JFAB CCn1c(CCC(=O)NCc2ccc(C)c(F)c2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 12544318 KLFAYUCYYLMKAI-UHFFFAOYSA-N 488.585 2.774 0 40 JFAB CC(=O)CC(C)(C)NC(=O)CCN1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1 12595706 DBCVSVARVZAVCA-UHFFFAOYSA-N 451.633 2.554 0 40 JFAB C[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)NCc1ccc(C(=O)N2CCOCC2)cc1 12788231 VEKAFHHAEOCPJU-IBGZPJMESA-N 459.546 2.676 0 40 JFAB COCC(=O)Nc1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(C)s3)C2)c1 12871128 UANIHEDUPQOBQS-OAHLLOKOSA-N 451.570 2.681 0 40 JFAB Cc1ccc(S(=O)(=O)N[C@H](C)C(=O)OCC(=O)N(Cc2ccccc2)CC(F)(F)F)cc1 12974825 YFLPOAAPFJQSOD-MRXNPFEDSA-N 472.485 2.796 0 40 JFAB O=C(c1ccc2nc(C(F)(F)F)[nH]c2c1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 13735974 XULHPLZXLNBHEK-GOSISDBHSA-N 460.412 2.706 0 40 JFAB CCn1c(CC(=O)Nc2ccccc2C)nnc1SCC(=O)Nc1ccc2c(c1)n(C)c(=O)n2C 13856339 RFQRULSBAHAKRY-UHFFFAOYSA-N 493.593 2.709 0 40 JFAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)[C@H]2CC(=O)N(C3CC3)C2)c1 14244557 DIGSYRSIWWHBNC-INIZCTEOSA-N 457.552 2.860 0 40 JFAB C[C@@H](C(=O)Nc1cccc(S(N)(=O)=O)c1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 14926971 KPNSXEUBTYEWKG-LBPRGKRZSA-N 491.923 2.550 0 40 JFAB CCc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(OC(C)=O)cc3)C(=O)[C@@H]2[C@@H]2CCCN21 15957724 GLGWEQBGDVIQEH-IMIIHFCZSA-N 459.502 2.606 0 40 JFAB biogenic COc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)NC(C)C)cc2C)cc1OC 20021734 GXAHOPPCBYZDIG-MRXNPFEDSA-N 450.557 2.955 0 40 JFAB CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)Nc1nc(C)cs1 20416369 DFXONYUGDIIAQY-UHFFFAOYSA-N 484.604 2.899 0 40 JFAB CC(C)(C)c1ccc(OCCOC(=O)c2cc(S(N)(=O)=O)ccc2N2CCOCC2)cc1 22177214 WMQVOIRFVGWYCA-UHFFFAOYSA-N 462.568 2.704 0 40 JFAB CCOc1cc2c(cc1CNC(=O)CNC(=O)c1ccc(N3CCCC3=O)cc1)O[C@@H](C)C2 24081553 CRMWRYZSHNZNGN-INIZCTEOSA-N 451.523 2.582 0 40 JFAB CCOC(=O)c1c(C)oc(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2)c1C(N)=O 24139880 GNIFBAULTOGESP-UHFFFAOYSA-N 480.506 2.723 0 40 JFAB CCOC(=O)c1ccsc1NC(=O)CN1CCN(S(=O)(=O)c2ccccc2Cl)CC1 24835598 IBPZMVJSALTMDU-UHFFFAOYSA-N 471.988 2.523 0 40 JFAB COc1ccc(Cl)cc1NC(=O)[C@@H](C)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 25404349 UJAJJAKLONFKNY-VFNWGFHPSA-N 459.930 2.660 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1C(=O)NC(C)C 26112306 NMQPLCYQKRUSFY-UHFFFAOYSA-N 451.976 2.998 0 40 JFAB COc1cc2c(cc1OC)CC(=O)N(CC(=O)Nc1cccc(C(=O)c3nccn3C)c1)C=C2 95472723 PLCANJLTDWKPBJ-UHFFFAOYSA-N 460.490 2.662 0 40 JFAB COc1ccc(C2=NO[C@H]3[C@H]4C[C@@H]([C@@H]23)[C@H]2C(=O)N(c3ccc(OC(C)=O)cc3)C(=O)[C@@H]42)cc1OC 101496602 TVMGXNWVTCMLQN-MNIDEGBTSA-N 476.485 2.804 0 40 JFAB C[C@H]1[C@H](C)CCC[C@H]1NC(=O)COC(=O)CCNS(=O)(=O)c1cccc(C(F)(F)F)c1 102262929 SKLMEMUEYGVTPB-JKIFEVAISA-N 464.506 2.858 0 40 JFAB COc1ccc(OC)c(N(CC(=O)NCCOc2ccccc2C(C)C)S(C)(=O)=O)c1 223757089 CHKQMUOHGFTGLB-UHFFFAOYSA-N 450.557 2.788 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O 224725385 NULPBIAESJNFGQ-LJQANCHMSA-N 487.622 2.907 0 40 JFAB CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 225433703 RSFRITXUZQIFHC-WOJBJXKFSA-N 489.638 2.836 0 40 JFAB COc1ccc(S(=O)(=O)N(C)CC(=O)NCCCc2cccc(OC(C)C)c2)cc1OC 225842088 GKJLVDHEHCVMDL-UHFFFAOYSA-N 464.584 2.861 0 40 JFAB CC1CCN(CC(=O)N2CC[C@H](Oc3cccc(Cl)c3)[C@@H](CC(=O)N3CCN(C)CC3)C2)CC1 257284599 PDJBDGXBSTZBPR-URXFXBBRSA-N 491.076 2.832 0 40 JFAB COc1ccc(N(CC(=O)N2CCN(C/C=C/c3ccccc3)CC2)S(C)(=O)=O)cc1Cl 408630866 XEDQRWDPTVMRCN-RMKNXTFCSA-N 478.014 2.972 0 40 JFAB CC(C)[C@H](C(=O)OCC(=O)Nc1ccc(Br)cc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408671911 YJUZMSCTXAYUCG-RJYYBVGHSA-N 475.339 2.763 0 40 JFAB Cc1cccc(N(CCCC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)S(C)(=O)=O)c1 408678883 JFAVYINCSGMSIX-UHFFFAOYSA-N 453.586 2.576 0 40 JFAB CCc1ccc(N[C@H]2NC(=O)/C(=C/[C@H]3C(=O)NC(=S)N(c4ccccc4)C3=O)S2)cc1 408785559 HLHMETISXFDLDJ-BVPUGHKCSA-N 452.561 2.756 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(O)c(OC)c3)c(=O)n2[C@@H]1c1cccs1 408981465 HRCJXGMKVFJTBQ-GTENMVSRSA-N 486.571 2.583 0 40 JFAB Cc1ccc(C(=O)N(C)CCC[C@H]2C(=O)N(C)CCCCc3ccccc3OCC(=O)N2C)cn1 643560172 ACVNWUJNRJTYCO-QHCPKHFHSA-N 480.609 2.943 0 40 JFAB O=C(Nc1cccc(Cl)c1)N1C[C@@H]2OCCS(=O)(=O)N(Cc3cccc(F)c3)[C@@H]2C1 1534645842 KEDUAUGRWBSUBJ-MOPGFXCFSA-N 453.923 2.926 0 40 JFAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1cccs1)Cc1nnnn1C[C@@H]1CCCO1)OCCO3 1373827 XANRVLGDZTVFSW-SFHVURJKSA-N 494.577 2.729 0 40 JFAB Cc1cc(=O)oc2cc(O[C@H](C)C(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12 2138190 KVDDDSCQLKBLQF-XCLFUZPHSA-N 450.447 2.868 0 40 JFAB biogenic Cc1cccc(-n2c(=O)c3c4c(sc3n3c(SCC(N)=O)nnc23)COC(C)(C)C4)c1 2316253 HLUXWTFXPFFEJC-UHFFFAOYSA-N 455.565 2.832 0 40 JFAB CCn1c(SCC(=O)N(C)Cc2cccs2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9219697 QCKFAOWIOUSQBK-UHFFFAOYSA-N 494.664 2.889 0 40 JFAB Cc1ccccc1OCc1nnc(SCC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)n1C 9263845 HKPGWRDNWFHXRS-UHFFFAOYSA-N 452.540 2.624 0 40 JFAB CCOC(=O)N1CCc2c(sc(NC(=O)c3cccc(N4C(=O)CCC4=O)c3)c2C(=O)OC)C1 9347554 QFVSVNMKMRKLIZ-UHFFFAOYSA-N 485.518 2.955 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1)c1cccs1 9391643 MERGUUGJTXYXHE-JKSUJKDBSA-N 455.561 2.970 0 40 JFAB C[C@@H]1CCCC[C@H]1NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl 9438520 IJRNGRCMTOTLFP-CXAGYDPISA-N 493.409 2.866 0 40 JFAB O=C(COC(=O)Cc1c[nH]c2ccccc12)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 9441443 KOSMUIQVOCYUSU-UHFFFAOYSA-N 491.953 2.567 0 40 JFAB C[C@@H]1CN(S(=O)(=O)c2cc(C(=O)N3CC(=O)Nc4ccccc43)ccc2Cl)C[C@@H](C)O1 9506865 QORQODKZLLCWNB-ZIAGYGMSSA-N 463.943 2.737 0 40 JFAB C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)N1CCC(C(=O)Nc3ccc4c(c3)OCO4)CC1)C2=O 9536275 OKBIXTXVGRMDJV-AKJBCIBTSA-N 498.580 2.729 0 40 JFAB CC(C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 9545339 QLNBFYUXKVHBBV-FQEVSTJZSA-N 479.986 2.754 0 40 JFAB O=C(CCN1C(=O)CSc2ccccc21)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 9669581 MJUSYANRCNIONH-UHFFFAOYSA-N 477.583 2.578 0 40 JFAB C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccs1)c1ccc(S(N)(=O)=O)cc1 9670796 QWRICHRBGDGFBC-BEFAXECRSA-N 457.577 2.614 0 40 JFAB COc1cc(C(=O)N[C@@H](C(=O)Nc2ccccc2C(=O)NC2CC2)C(C)C)cc(OC)c1OC 9729182 HPPDOKJBXVMJPO-OAQYLSRUSA-N 469.538 2.998 0 40 JFAB C[C@]12C=C[C@@]3(O1)[C@@H](C(=O)NC1CCCCC1)N(C[C@@H]1CCCO1)C(=O)[C@@H]3[C@@H]2C(=O)Nc1ccccc1 12642257 IQXXIQQEQWOUFK-AHNYIBSISA-N 493.604 2.794 0 40 JFAB Cc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NC[C@H]1CCCO1)c1cccs1 12711209 AENZJKNOHRVWQO-KUHUBIRLSA-N 499.618 2.877 0 40 JFAB CCN(CC)S(=O)(=O)c1cc(C(=O)N2Cc3ccccc3C[C@@H]2C(=O)NC)ccc1Cl 13008795 ASYAXELNAAFQIZ-LJQANCHMSA-N 463.987 2.684 0 40 JFAB C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)N[C@@H]1CCCc2ccccc21 13623452 MBKKPRASOCXJJH-FDDCHVKYSA-N 469.607 2.786 0 40 JFAB O=C(CCc1nc2ccccc2n(CCc2ccccc2)c1=O)N1CCN(C(=O)C2CC2)CC1 14126010 GFVYPISOZCMWDC-UHFFFAOYSA-N 458.562 2.653 0 40 JFAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)ccc1OC 15312327 CQHCVBQHYLMEQZ-UHFFFAOYSA-N 483.612 2.537 0 40 JFAB CNS(=O)(=O)c1cc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)ccc1OC 16189402 QHYBJFDSOKMMRI-UHFFFAOYSA-N 457.474 2.585 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCC[C@H]1C(=O)OCc1cc(=O)oc2cc3c(cc12)CCC3 18740632 OTXZOEBRVIDNNP-IBGZPJMESA-N 472.519 2.783 0 40 JFAB COC(=O)c1cc(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)ccc1Cl 20042387 SYTXNYKLAUXXOD-INIZCTEOSA-N 459.307 2.946 0 40 JFAB Cc1nc2sc([C@@H](c3ccc(Br)cc3)N3CCC(C(N)=O)CC3)c(O)n2n1 20216000 BVYGENMTGCXADY-CQSZACIVSA-N 450.362 2.854 0 40 JFAB CN(C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCN(Cc2ccccc2)C3)cc1 23153786 MRHFDOGGUWSXKP-UHFFFAOYSA-N 498.630 2.908 0 40 JFAB COc1ccc(N(Cc2cccs2)C(=O)CN2CCN(CC(=O)NC(C)(C)C)CC2)cc1 23248690 NTCSUXKQOLVMQU-UHFFFAOYSA-N 458.628 2.822 0 40 JFAB CCc1c(C(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)cnn1-c1ccccn1 32913315 CLZJTNNNGCKHMR-UHFFFAOYSA-N 453.568 2.593 0 40 JFAB COc1cc([C@@H]2CC(=O)N=C3NC=NN32)ccc1OCC(=O)Nc1ccccc1C(F)(F)F 38303552 FYUYLXHSHSDGMS-HNNXBMFYSA-N 461.400 2.907 0 40 JFAB CCOC(=O)c1c(C)c2c(O)nnc(SCCOc3ccc(S(=O)(=O)N(C)C)cc3)n2c1C 62590137 CQGNUFMOXRAGPZ-UHFFFAOYSA-N 494.595 2.650 0 40 JFAB O=C1CO[C@H]2CN(S(=O)(=O)Cc3ccccc3)C[C@H]2N1Cc1cccc(C(F)(F)F)c1 67897628 YFLZMQOJKCOMBG-MOPGFXCFSA-N 454.470 2.647 0 40 JFAB biogenic,in-vitro COc1cc(NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)c(C(=O)N2CCCCC2)cc1OC 68743309 SFRVVIDCPTUQFN-XJABCFGWSA-N 490.626 2.994 0 40 JFAB COc1cc(/C=C2/SC(=O)N(CCNC(=O)/C=C/c3cccnc3)C2=O)cc(OC)c1OC 96988881 JQXBXAJVAJGMDG-BDTKEYSBSA-N 469.519 2.973 0 40 JFAB CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 223493376 BYWARDDHEZELIZ-SFHVURJKSA-N 493.601 2.934 0 40 JFAB CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 223538969 SSBIMVIJDWUSQF-IBGZPJMESA-N 477.602 2.968 0 40 JFAB CC[C@H](C(=O)NCc1cccc(CN2CCOCC2)c1)N(c1cc(C)cc(C)c1)S(C)(=O)=O 224746528 XLLVCSCRJOVMIU-XMMPIXPASA-N 473.639 2.997 0 40 JFAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 225195074 MQZJJHVDGSLAFU-KRWDZBQOSA-N 489.569 2.694 0 40 JFAB Cc1ccccc1CN(C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C)[C@@H](C)C(=O)NC(C)C 225491928 MGTYUMBRDMUDFK-IBGZPJMESA-N 492.617 2.689 0 40 JFAB CCOc1ccccc1-c1cc(C(=O)N2C[C@H]3OCC(=O)N(Cc4ccc(F)cc4)[C@@H]3C2)[nH]n1 257221582 DPSBGKNYUMVVAO-FYYLOGMGSA-N 464.497 2.867 0 40 JFAB O=C(O)CN1C(=O)N/C(=C/c2ccc(OCc3cccc(C(=O)O)c3)c(Br)c2)C1=O 408595335 WEVNALSCERUJSS-OVCLIPMQSA-N 475.251 2.704 0 40 JFAB COCCCNC(=O)c1ccccc1NC(=O)[C@H](C)N(c1ccc(Cl)cc1)S(C)(=O)=O 408614773 HULIWTIHEIPVGN-HNNXBMFYSA-N 467.975 2.900 0 40 JFAB Cc1c(Cl)cccc1N(CC(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1)S(C)(=O)=O 408630168 OPRGZLIDUDJWAH-MRXNPFEDSA-N 479.986 2.962 0 40 JFAB CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(F)cc4)c(=O)n32)cc1OCC 408932665 DIIRWCHRPVRNPK-BYUJNSPJSA-N 482.533 2.955 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2c(C)cccc2C)S(C)(=O)=O)cc1 409310259 SVQGJCKBFQKPFY-UHFFFAOYSA-N 467.613 2.739 0 40 JFAB COCC(=O)N1CCCN(CC(C)C)CCCN(C(=O)Cc2nonc2C)Cc2cc(F)ccc21 643573260 WZGRXSPPOJLNTR-UHFFFAOYSA-N 489.592 2.820 0 40 JFAB COCCNC(=S)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O 6239043 ZWKDKJQWXGZOLF-UHFFFAOYSA-N 485.562 2.797 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(S(=O)(=O)NCc2ccco2)cc1 8733768 GKQZEYQJUZLEKX-UHFFFAOYSA-N 489.575 2.795 0 40 JFAB CCn1nnnc1SCC(=O)c1cc(C)n(-c2c(C)n(C)n(-c3ccccc3)c2=O)c1C 9252914 PUQKTQRWBBJKBV-UHFFFAOYSA-N 451.556 2.873 0 40 JFAB COc1ccc(OC)c(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1 9284302 LBFQSYIBZWXXHD-UHFFFAOYSA-N 462.524 2.674 0 40 JFAB O=C(NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)C1=CN2CCS(=O)(=O)N=C2C=C1 9478129 BXSKSWITXRQPNT-UHFFFAOYSA-N 477.521 2.792 0 40 JFAB CCOC(=O)C1=C(COC(=O)c2c(C)nn(Cc3ccc(C)cc3)c2Cl)NC(=O)N[C@H]1C 9507891 OVSIGWSDINFJSP-ZDUSSCGKSA-N 460.918 2.877 0 40 JFAB COc1ccc([C@@]2(C)NC(=O)N(CCCCN3C(=O)c4ccccc4C3=O)C2=O)cc1OC 9587722 KTORCXRJIPKHNL-XMMPIXPASA-N 451.479 2.547 0 40 JFAB Cc1cc(C)c(S(=O)(=O)N2CCOC23CCN(S(=O)(=O)c2cccs2)CC3)c(C)c1 9708501 AMQMWDRZTDFQEB-UHFFFAOYSA-N 470.638 2.875 0 40 JFAB O=C(c1ccc2c(c1)OCO2)N1CCN(c2ncnc3c2nnn3-c2ccc(Cl)cc2)CC1 9849624 NTYQGHWYBLIEDO-UHFFFAOYSA-N 463.885 2.555 0 40 JFAB COc1ccc(Br)cc1-c1nnc2n(Cc3ccccc3)c3c(=O)[nH]c(=O)n(C)c3n12 10969917 RMQURIFFILORLL-UHFFFAOYSA-N 481.310 2.557 0 40 JFAB CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1 12410943 UKUSYJSWBBJTPI-AJGMTHFWSA-N 479.920 2.948 0 40 JFAB CN(CC(=O)N1CCN(Cc2ccccc2)CC1)C(=O)[C@H]1CCCN(C(=O)Nc2ccccc2)C1 12569316 GNMAVAKPIYEQOR-QHCPKHFHSA-N 477.609 2.733 0 40 JFAB Cc1csc(=O)n1CCCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 12775130 YIKLMBQDNAXVOW-UHFFFAOYSA-N 459.593 2.685 0 40 JFAB COc1ccc(N(C(=O)CNS(=O)(=O)c2ccccc2)[C@H](C(=O)NCc2ccco2)C(C)C)cc1 13151031 JWXCHASRZWKRHP-DEOSSOPVSA-N 499.589 2.941 0 40 JFAB Cc1ccc([C@@]2(c3ccccc3)NC(=O)N(CC(=O)NC(=O)NCCC(C)C)C2=O)cc1C 13164853 NWAJKBGZQOMYOU-RUZDIDTESA-N 450.539 2.971 0 40 JFAB COc1ccc(N(CC(=O)NCCCN2CCCC2)S(=O)(=O)c2ccccc2)cc1OC 13675491 ZMWZEUZYGVRIAB-UHFFFAOYSA-N 461.584 2.501 0 40 JFAB COc1ccc(C(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(C(C)(C)C)cc3)C2)cc1 13856732 VIUDWPFANRGRKB-SFHVURJKSA-N 452.507 2.912 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3cc4ccccc4o3)C2=O)cc1 15397408 LFAIJHKAZNBGAW-DEOSSOPVSA-N 498.561 2.869 0 40 JFAB O=S(=O)(c1ccc(F)cc1)N(c1cccc(-n2cnnn2)c1)S(=O)(=O)c1ccc(F)cc1 17043990 ZRNJVOOXKBXFOX-UHFFFAOYSA-N 477.474 2.525 0 40 JFAB COCCCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(C)cc2)CC1 19867901 XDIQLMQSMQCFKC-UHFFFAOYSA-N 487.622 2.942 0 40 JFAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(N(C)S(C)(=O)=O)cc3)cc2)n1 20486774 FLEMILOVZFPNKB-UHFFFAOYSA-N 489.579 2.542 0 40 JFAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(NS(C)(=O)=O)c(C)c3)cc2)n1 20495932 QNZQCWHAYAZYKK-UHFFFAOYSA-N 475.552 2.518 0 40 JFAB Cc1cc(=O)c(C(=O)NCc2ccccc2CN2CCOCC2)nn1-c1ccccc1Cl 22096063 MKTNSHKIZUONQP-UHFFFAOYSA-N 452.942 2.957 0 40 JFAB O=C(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)NN1C(=O)NC2(CCCCC2)C1=O 22785923 XYIJBLUJRKQYSP-UHFFFAOYSA-N 475.593 2.680 0 40 JFAB O=C(CN1CCN(CC(=O)NC2CCCCCC2)CC1)Nc1ccc(OC(F)(F)F)cc1 22804602 SLOBPGUGSKTKMF-UHFFFAOYSA-N 456.509 2.980 0 40 JFAB O=S1(=O)C[C@H](N2CCN(C/C=C/c3ccccc3)CC2)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)C1 22923891 UFRTXTKUPZRINZ-TUQZLUKZSA-N 495.066 2.610 0 40 JFAB C[C@H]1C[C@@H](C)CN(C(=O)CN2CCN(CC(=O)Nc3ccccc3Br)CC2)C1 22932954 SDMYYHAZKAPTOY-CALCHBBNSA-N 451.409 2.510 0 40 JFAB COc1ccc(OC)c(NC(=O)C(=O)NC[C@H](c2cccc3ccccc23)N2CCOCC2)c1 23107579 GDMNNFIYGWZENM-HSZRJFAPSA-N 463.534 2.985 0 40 JFAB CCOc1ccc(NC(=O)CN2C(=O)CCOc3ccccc32)cc1S(=O)(=O)N1CCCC1 23786556 XGMPNQZKKVOXQI-UHFFFAOYSA-N 473.551 2.624 0 40 JFAB Nc1nc(CN2CCN(C(=O)c3ccc(I)cc3)CC2)nc2ccccc12 24527328 SCLPFMCTOASERG-UHFFFAOYSA-N 473.318 2.775 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2)cc1 26111126 LRCLCUCWPHZVQO-GOSISDBHSA-N 484.578 2.532 0 40 JFAB CCNC(=O)c1cc(S(=O)(=O)Nc2sc3c(c2C(=O)OC)CCCC3)ccc1OC 26112077 PBUWZGMANZCFNM-UHFFFAOYSA-N 452.554 2.973 0 40 JFAB CC(=O)N[C@H](CC(=O)OCC(=O)NC(=O)Nc1ccc2c(c1)OCCO2)c1ccccc1Cl 32937481 IGFJCPCDHHRRAW-QGZVFWFLSA-N 475.885 2.570 0 40 JFAB CCCn1c(=O)c2ccc(C(=O)NCC(C)C)cc2n2c(SCC(=O)NC(C)(C)C)nnc12 33256666 BBWDZNXGZFTBHF-UHFFFAOYSA-N 472.615 2.847 0 40 JFAB O=c1ccc(-c2ccccc2)nn1CN1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 40155528 GXAZEBAPKNHFPM-UHFFFAOYSA-N 489.395 2.637 0 40 JFAB CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)CN[C@@](C)(C(N)=O)c2ccccc2)cc1 58163274 BZJDNFPRFWDKCJ-XMMPIXPASA-N 472.611 2.569 0 40 JFAB Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(c3ccccc3F)CC1)n2Cc1ccc(Cl)cc1 62297307 HBSZQEWLTFDBII-UHFFFAOYSA-N 482.947 2.586 0 40 JFAB COCCN1C(=O)[C@H]2[C@@H](C1=O)[C@H]1C=Cc3cc(Br)ccc3N1[C@H]2C(=O)C(C)(C)C 103461382 PUVVJEGYMVFOQC-VSZNYVQBSA-N 461.356 2.896 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O 222858660 ZLVBCGAYLITEJF-SFHVURJKSA-N 463.575 2.531 0 40 JFAB COc1ccccc1N(CCCC(=O)NCc1nc(-c2cccs2)no1)S(C)(=O)=O 223839054 ZKFIVMUVMUJDHR-UHFFFAOYSA-N 450.542 2.669 0 40 JFAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)NCc3nc(-c4cccc(C)c4)no3)s2)c1 225218721 DSOROSINFYPPOZ-UHFFFAOYSA-N 470.536 2.936 0 40 JFAB CCOc1ccc(N2C(=O)[C@@H]3[C@H](c4ccc(O)cc4)N[C@](CCSC)(C(=O)OC)[C@@H]3C2=O)cc1 229995864 CJNJMFNRNBHDNJ-UKDJSQQHSA-N 484.574 2.906 0 40 JFAB CCC[C@]1(C(=O)OC)N[C@H](c2ccc(OC)c(OC)c2)[C@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]21 245229788 FRBXZKHVONDOQG-IFOBJOEFSA-N 496.516 2.595 0 40 JFAB COC(=O)C1=C(C)N=c2sc(=Cc3ccc(C(=O)OC)cc3)c(=O)n2[C@@H]1c1ccc(SC)cc1 254814664 PUJIJOWBYWBBQD-OAQYLSRUSA-N 494.594 2.917 0 40 JFAB CNc1cc(C)nc([C@@]2(C)CCCN(C(=O)c3ccccc3OCCN3CCOCC3)C2)n1 257229976 GAEQDWPIDLNNOE-VWLOTQADSA-N 453.587 2.732 0 40 JFAB CCn1c(SCC(=O)Nc2ccccc2F)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1 408595281 LUSZTSJLUAGAAN-GOSISDBHSA-N 473.530 2.640 0 40 JFAB CC(=O)Nc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)c2)cc1 408664623 QTNNYBQCQRLPHH-WVZRZZCNSA-N 475.501 2.976 0 40 JFAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)ccc1OCC(=O)O 408943229 YNLYTOXRWGCCHV-MFOYZWKCSA-N 460.439 2.973 0 40 JFAB COC(=O)COc1ccc(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc1I 409010702 DCPAAYSXHBPPMK-XNTDXEJSSA-N 478.242 2.940 0 40 JFAB CCOC(=O)COc1ccccc1/C=C1/NC(=O)N(CC(=O)Nc2ccccc2CC)C1=O 409236465 GSHJOPHIEFEJDW-CPNJWEJPSA-N 451.479 2.722 0 40 JFAB O=C1NC(=O)c2cc(C(=O)N3CCN(S(=O)(=O)c4ccc(C5CCCCC5)cc4)CC3)ccc21 520571413 SVVGMVAWSRANGL-UHFFFAOYSA-N 481.574 2.765 0 40 JFAB COc1ccccc1CN1C(=O)N[C@@H](CC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@@H]45)[C@@H]32)C1=O 524729578 ZIEKDMFODVATIT-NRAAZAKSSA-N 492.620 2.927 0 40 JFAB biogenic COc1cc([C@@H](CC(=O)NCc2cn3c(n2)SCC3)c2oc(C)cc(=O)c2O)ccc1O 524730382 HDECAVCHGYBWSC-OAHLLOKOSA-N 457.508 2.509 0 40 JFAB biogenic C[C@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)COc2ccccc2F)CC(=O)N1 643558841 GMDXVEUWRMJBOS-INIZCTEOSA-N 491.947 2.794 0 40 JFAB Cc1ccc(-c2nnn(CC(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)n2)cc1 882693 WPEISUYNRBPTLI-UHFFFAOYSA-N 454.556 2.852 0 40 JFAB O=C(Cn1nnc2ccccc2c1=O)Nc1nc(-c2ccc3c(c2)CCN3C(=O)C2CC2)cs1 1238241 IIMOGXOBMGIDRO-UHFFFAOYSA-N 472.530 2.853 0 40 JFAB CCOC(=O)COc1cccc2c(=O)n(CC(=O)Nc3ccc(C(=O)OCC)cc3)ccc12 2712241 JRISVIYEHUAWSD-UHFFFAOYSA-N 452.463 2.759 0 40 JFAB O=C1Nc2ccc(-c3ccc(Cl)cc3)cc2C(=O)N2CC[C@H](NC(=O)N3CCOCC3)[C@@H]12 8299662 FPFYWIYMMUMPTM-PMACEKPBSA-N 454.914 2.584 0 40 JFAB biogenic,in-vitro COc1cc(C(=O)N[C@@]2(C(F)(F)F)N=C(O)N(c3ccccc3F)C2=O)cc(OC)c1OC 9108833 JUVFFGFKZVESET-LJQANCHMSA-N 471.363 2.801 0 40 JFAB CCCn1c(=O)c2ccccc2n2c(SCC(=O)N3CCN(c4ccccc4)CC3)nnc12 9128783 UTELWIQLXRCASX-UHFFFAOYSA-N 462.579 2.895 0 40 JFAB O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)NCCc1ccccc1 9335213 CNHNJTVLXZYOBN-UHFFFAOYSA-N 450.944 2.640 0 40 JFAB CC(C)[C@H](NC(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1)c1nc2ccccc2[nH]1 9349309 JEXXININDAKSNN-IBGZPJMESA-N 464.555 2.944 0 40 JFAB COC(=O)c1c(NC(=O)COC(=O)c2ccc(=O)n(Cc3ccccc3)n2)sc(C)c1C 9593832 ADDRTBUXFIHBQS-UHFFFAOYSA-N 455.492 2.552 0 40 JFAB Cc1oc2cc(OCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)ccc2c(=O)c1Oc1ccccc1 9643403 VKPIYSVUJFXDPX-INIZCTEOSA-N 457.504 2.918 0 40 JFAB C[C@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)c2ccc(N3CCCC3=O)cc2)C1=O 9663375 ADXJYHXXBFUUFQ-RUZDIDTESA-N 463.490 2.625 0 40 JFAB CCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OCC(=O)N1CCN(c2ccccc2)CC1 9708780 SHPUSUFNOYHYAN-UHFFFAOYSA-N 496.951 2.790 0 40 JFAB Cc1ccccc1-n1cnnc1SCC(=O)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 9716700 PBISFNJSOKIQNN-IBGZPJMESA-N 456.593 2.884 0 40 JFAB COc1cc(/C=C/C(=O)OCC(=O)Nc2oc(C)c3c(C)n[nH]c(=O)c23)ccc1OC(F)F 9818183 MZJZUHDVHNTLIX-FNORWQNLSA-N 463.393 2.938 0 40 JFAB COc1cccc(-n2nnc3c(N4CCN(C(=O)CCCc5ccccc5)CC4)ncnc32)c1 9851092 DPXCJYMSUQWIBE-UHFFFAOYSA-N 457.538 2.891 0 40 JFAB Cn1cnnc1SCC(=O)Nc1ccc(C(=O)NC[C@H](c2ccco2)N2CCCC2)cc1 9911880 NENXJBQIIRCSQF-GOSISDBHSA-N 454.556 2.706 0 40 JFAB COc1ccc(CNC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc1OC 10514029 VOMFKTRZEDAPQF-UHFFFAOYSA-N 464.448 2.693 0 40 JFAB CN(Cc1cccc(F)c1)C(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 12905197 JFVUFHCAOUWOFW-UHFFFAOYSA-N 481.977 2.751 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3cccc(C(F)(F)F)c3)CC2)cc1 13141526 OVRZBOOTAAZHRQ-UHFFFAOYSA-N 457.474 2.659 0 40 JFAB CSCC[C@H](CO)NC(=O)COc1cc2c(c3oc(=O)c4c(c13)CCC4)CCC(C)(C)O2 13549399 IZHLEOGUQQYZBH-CQSZACIVSA-N 461.580 2.994 0 40 JFAB biogenic Cc1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c(C)n1S(=O)(=O)c1ccccc1 13586000 AUUYZVHGWNVMCI-UHFFFAOYSA-N 459.593 2.853 0 40 JFAB CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)Nc3ccnn3C(C)C)CC2)cc1 14157209 HSDYBRUMWAIUCT-QGZVFWFLSA-N 490.582 2.638 0 40 JFAB CC(C)(C)c1ccc([C@]2(C)NC(=O)N(CC(=O)N3CCN(C(=O)c4cccs4)CC3)C2=O)cc1 14167456 LGGLJVBRLGBLAV-VWLOTQADSA-N 482.606 2.797 0 40 JFAB CN(C)S(=O)(=O)c1ccc(C(=O)N(CCN2CCOCC2)c2nc3ccccc3s2)cc1 22998143 NFUINDCHRCODRV-UHFFFAOYSA-N 474.608 2.526 0 40 JFAB COc1ccc(CC(=O)N(C)[C@H]2CCCc3ccccc32)cc1S(=O)(=O)N1CCOCC1 23873194 PKARNEGEXQFAEN-NRFANRHFSA-N 458.580 2.795 0 40 JFAB CN(C)[C@H](CNC(=O)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1)c1cccs1 25385411 FBWCRFDBTDFKOO-LJQANCHMSA-N 487.603 2.988 0 40 JFAB CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@H]2[C@H](O)C(=O)[C@]2(C)[C@@H](c4ccc(=O)oc4)CC[C@]32O)C1 27634925 QXXMSIJXDTVQBY-KBIDCGLRSA-N 458.551 2.963 0 40 JFAB C[C@H](OC(=O)CCn1c(=O)oc2cc(Cl)ccc21)C(=O)c1ccc(NS(C)(=O)=O)cc1 32747423 XAHYUFDRGFQWRY-LBPRGKRZSA-N 466.899 2.824 0 40 JFAB COc1ccc(OCC(=O)Nc2ccc3c(c2)nc(-c2c(OC)c(C(N)=O)cn2C)n3C)cc1 36369876 HIPGEHLKGQMIGF-UHFFFAOYSA-N 463.494 2.712 0 40 JFAB biogenic CCc1ccc(C(=O)NCC(C)(C)N2C[C@@H](C)C[C@H](C)C2)cc1S(=O)(=O)N1CCOCC1 58218338 ZPDGJQGSBXZENL-OALUTQOASA-N 465.660 2.756 0 40 JFAB CCOC(=O)C1=C(CN2CCN(C3CCCCC3)CC2)NC(=O)N[C@H]1c1cccc(OC)c1 67287119 BCDGRQFGSXUQIQ-QHCPKHFHSA-N 456.587 2.817 0 40 JFAB CC(=O)c1ccc(S(=O)(=O)NC(=O)[C@H]2CCN(c3ccccc3Br)C2=O)cc1 72270781 OIWJOPXSSDFCOG-OAHLLOKOSA-N 465.325 2.510 0 40 JFAB CCN1C(=O)[C@]2(c3ccccc31)[C@H]1C(=O)N(c3sc(C)c(C)c3C(=O)OC)C(=O)[C@@H]1[C@H]1CCCN12 103519471 ZAXCYTAEYWYOIT-RKZHYGFVSA-N 493.585 2.997 0 40 JFAB COc1ccc(CN(C(=O)Cc2ccc(OC)c(OC)c2)[C@H](C)C(=O)NC[C@H]2CCCO2)cc1 222960892 ZYWMHDADOVCULQ-XMSQKQJNSA-N 470.566 2.967 0 40 JFAB COc1cccc(OCCNC(=O)[C@@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)c1 224230887 SCJOMYJJIPOUBL-DEOSSOPVSA-N 482.558 2.988 0 40 JFAB CCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 225153917 YDVGKOSLAKVJLL-INIZCTEOSA-N 491.997 2.818 0 40 JFAB COc1ccccc1N(CCCC(=O)NCc1cccc(N2CCCC2=O)c1)S(C)(=O)=O 225280711 MKIHXADJCBDVPP-UHFFFAOYSA-N 459.568 2.685 0 40 JFAB Cc1cc(C(=O)N2CCOC[C@@]3(C2)CN(c2ccc(F)cc2)C(=O)O3)nc(N2CCCCC2)n1 257336983 YQXFZDAJLSSEBA-XMMPIXPASA-N 469.517 2.782 0 40 JFAB Cc1cccc(CN(C(=O)CN(c2ccc(F)c(F)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1 260764507 UIPLRGSAWCQMOK-QGZVFWFLSA-N 481.565 2.981 0 40 JFAB COC(=O)c1c(NC(=O)c2cc(OC)c(OC)c(OC)c2)sc(C(=O)N2CCOCC2)c1C 872041 YIXZXIHUFWHHCK-UHFFFAOYSA-N 478.523 2.594 0 40 JFAB NCCCC[C@H](C(=O)NCC(=O)O)N(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1 5706706 QTEKROQPHXDFBL-HXUWFJFHSA-N 471.510 2.660 0 40 JFAB COc1ccc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1S(=O)(=O)N1CCCC1 9223660 HZAUZVFHVCSLCG-UHFFFAOYSA-N 495.604 2.745 0 40 JFAB Cc1ccccc1N1CCN(S(=O)(=O)c2nnc(NC(=O)c3ccc(F)cc3)s2)CC1 9252323 KTBAQOOYZRUANL-UHFFFAOYSA-N 461.544 2.749 0 40 JFAB CC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)N(C)CC(=O)Nc2ccc(F)c(F)c2F)cc1 9448110 PTYYMNUJEMVVAN-UHFFFAOYSA-N 499.511 2.804 0 40 JFAB CC(C)[C@@H](NC(=O)c1c(F)cccc1F)C(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 9464981 INMLPESDYCKBEG-UPMCQBDUSA-N 491.560 2.864 0 40 JFAB O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)Nc1ccccc1Cl 9663241 FJNZAUPNWLUGJP-UHFFFAOYSA-N 473.334 2.810 0 40 JFAB Cc1ccc(N([C@@H](C)C(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)S(C)(=O)=O)cc1 9667938 CNIPIABJQXDLAZ-HKUYNNGSSA-N 459.568 2.697 0 40 JFAB COC(=O)C1=C(N)Oc2cc(C)n(C)c(=O)c2[C@]12C(=O)N(Cc1cccc(C)c1)c1ccccc12 9742823 FXUPNAKQXBWYSN-MHZLTWQESA-N 471.513 2.571 0 40 JFAB C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1 9788961 VDPCHAQASQINHF-INIZCTEOSA-N 498.586 2.577 0 40 JFAB O=C(CSc1ncnc2ccccc12)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 9952893 YAALNGAASVPNMT-UHFFFAOYSA-N 468.604 2.744 0 40 JFAB NC(=O)[C@@H]1CN(C(=O)CSc2nnc(N3CCCC3)n2-c2ccccc2Cl)c2ccccc2O1 10201453 NAEUJLSKEUDSQP-IBGZPJMESA-N 498.996 2.893 0 40 JFAB COc1cc(C(=O)N2CCN(c3ccc(N4CCC(C)CC4)nn3)CC2)cc(OC)c1OC 10213339 DNXLHUISLKAIIO-UHFFFAOYSA-N 455.559 2.701 0 40 JFAB O=C(C[C@@H]1Sc2ccc(Cl)cc2NC1=O)NCCCN1C(=O)NC2(CCCC2)C1=O 11065409 OYJAUWVSGFYDHM-HNNXBMFYSA-N 450.948 2.514 0 40 JFAB Cc1ccc(C(=O)O[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCCCC1 11336318 BWAIMXMMAKYRPZ-KRWDZBQOSA-N 488.562 2.760 0 40 JFAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CC=C(c3c(OC)cc(OC)cc3OC)CC2)cc1 11919008 BBIITBSLBXARQQ-INIZCTEOSA-N 490.578 2.704 0 40 JFAB CC(C)[C@@H](NC(=O)c1c(F)cccc1F)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 12782903 MURNFLGZADCRRW-JOCHJYFZSA-N 459.493 2.792 0 40 JFAB O=C(NC1CC1)[C@@H](c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1 12797748 WKBFISZUUUCWSY-HXUWFJFHSA-N 469.941 2.944 0 40 JFAB Cc1ccc(SCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1C 12810443 FWGRLOHHDARUBR-UHFFFAOYSA-N 462.593 2.700 0 40 JFAB CCOc1ccc(CCNC(=O)COC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)cc1OCC 13056489 YIBWNGCRKAKQBX-UHFFFAOYSA-N 485.505 2.996 0 40 JFAB O=C(Nc1cccc2c1CCCC2)C1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1 13513478 UEMAWYAJJYYOLJ-UHFFFAOYSA-N 466.567 2.581 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CNC(=O)C1CCCCC1 14185164 PQUCNVCAERVUDN-UHFFFAOYSA-N 451.589 2.895 0 40 JFAB CCOc1ccc(OCC)c(NC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1 15569108 LODDDUQKOYXZPV-UHFFFAOYSA-N 489.594 2.736 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1OC 20609309 XUIQWIMTXIPKGN-AFHVAHMMSA-N 480.542 2.521 0 40 JFAB O=C(CN1CCN(C(=O)Cn2ccc3cc(Br)ccc32)CC1)N1CCCCCC1 20745471 OBTCMQWXEKASEQ-UHFFFAOYSA-N 461.404 2.951 0 40 JFAB COc1ccc(NC(=O)[C@@H](CCS(C)(=O)=O)NC(=O)c2ccccc2Br)cc1 20894079 AAYFMGZXOZTFFV-QGZVFWFLSA-N 469.357 2.630 0 40 JFAB O=S(=O)(NC[C@@H](c1cccc2ccccc12)N1CCOCC1)c1ccc2c(c1)OCCO2 23108212 HWPKQHHKEGWCRI-QFIPXVFZSA-N 454.548 2.963 0 40 JFAB Cc1ccc(NC(=O)COC(=O)c2c(C)nn(Cc3ccccc3)c2C)cc1S(=O)(=O)N(C)C 23644270 LUQGAZHPWFCTGM-UHFFFAOYSA-N 484.578 2.902 0 40 JFAB CCOC(=O)N1CCC(NC(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)CC1 24471635 MCWGZYLVCAYHQX-UHFFFAOYSA-N 456.524 2.598 0 40 JFAB O=C(c1sccc1S(=O)(=O)N1CCCC1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 24809487 UVVREQZIHPPJPG-UHFFFAOYSA-N 474.530 2.909 0 40 JFAB CS(=O)(=O)N1CC[C@@H](C(=O)Nc2ccccc2C(=O)NCc2cccnc2)Oc2ccccc21 30942204 SDDKNOOLPGTELV-QFIPXVFZSA-N 480.546 2.567 0 40 JFAB COc1ccc(CCNC(=O)COC(=O)c2cnn3c(-c4ccccc4)ccnc23)cc1OC 32922091 MCHQVDPJSMCXIK-UHFFFAOYSA-N 460.490 2.929 0 40 JFAB COc1ccc(CCN2C[C@@H](C(=O)Nc3cc(S(C)(=O)=O)ccc3Cl)CC2=O)cc1OC 32988029 KTKHOKYCHTTYRO-HNNXBMFYSA-N 480.970 2.790 0 40 JFAB COc1cccc(CNC(=O)Cn2c(C)cc(C)c(S(=O)(=O)c3ccc(C)cc3)c2=O)c1OC 35396729 KKUJYFHPAWRMDL-UHFFFAOYSA-N 484.574 2.940 0 40 JFAB COC(=O)c1cn([C@@H]2CCCC[C@H]2NC(=O)[C@@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2)nn1 40152518 KIFKOUBTXQLGJA-MZMPZRCHSA-N 479.459 2.737 0 40 JFAB COCCn1nnnc1CN(Cc1ccc2c(c1)OCO2)Cc1cc2c(C)cc(C)cc2[nH]c1=O 57615848 LMLAEUWAFBKUFL-UHFFFAOYSA-N 476.537 2.709 0 40 JFAB CC[C@@H](C)NC(=O)CSc1nc2c(C)nn(CC)c2c(=O)n1Cc1ccc2c(c1)OCO2 64817346 QWEQERGKNNGJPO-CYBMUJFWSA-N 457.556 2.705 0 40 JFAB CCCOc1ccc(N2C(=O)C[C@H](NC3CCN(S(=O)(=O)c4ccccc4)CC3)C2=O)cc1 100238010 SXXXMRKWGPQHMU-QFIPXVFZSA-N 471.579 2.550 0 40 JFAB COC(=O)CNC(=O)c1ccc(N/C=C2/C(=O)N(c3ccccn3)C(=O)c3ccccc32)cc1 101018597 IUXDOFXESJMEAL-XSFVSMFZSA-N 456.458 2.624 0 40 JFAB CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)Oc2ccccc21 216430314 NYYGKWCUQBSVOV-OAQYLSRUSA-N 487.559 2.653 0 40 JFAB CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 222913279 PCADSPYGMXJOQU-HXUWFJFHSA-N 459.612 2.747 0 40 JFAB COc1ccc(OC)c([C@H](C)NC(=O)[C@@H](C)N(c2cc(OC)ccc2OC)S(C)(=O)=O)c1 223114711 QDLLPURXWHHFTN-LSDHHAIUSA-N 466.556 2.753 0 40 JFAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 223458669 HNGVMTNSNPTFNP-HXUWFJFHSA-N 489.638 2.958 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 223825124 DUFFCSKZAVSHFN-GOSISDBHSA-N 495.045 2.896 0 40 JFAB COC(=O)c1cc(S(=O)(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)ccc1Cl 223905620 YJNWNKJDOOERQZ-CYBMUJFWSA-N 452.916 2.836 0 40 JFAB COc1ccccc1OCCNC(=O)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 224230490 DRAFAPZBTNUINC-DEOSSOPVSA-N 482.558 2.988 0 40 JFAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 225372962 AHVOLBBDHZSRRU-OAQYLSRUSA-N 493.601 2.934 0 40 JFAB Cc1cccc(CN(CC(=O)NCCSc2ncn[nH]2)S(=O)(=O)c2ccc(Cl)cc2)c1 226019130 FYWNENGULAFCMR-UHFFFAOYSA-N 480.015 2.866 0 40 JFAB O=C(C[C@H]1CN(C(=O)CN2CCCCCC2=O)CC[C@@H]1Oc1ccc(Cl)cc1)N1CCOCC1 257209835 BSBXEXLIBCIJSM-UGKGYDQZSA-N 492.016 2.587 0 40 JFAB COc1ccccc1Cc1cc(C(=O)N2C[C@@H]3OCC(=O)N(CCc4ccccc4)[C@H]3C2)ccn1 257247028 IXBOJELIDHXQKY-AHWVRZQESA-N 471.557 2.976 0 40 JFAB CS(=O)(=O)N(CCc1ccccc1)CC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 408621799 OGRPFLHLYGZBTG-UHFFFAOYSA-N 469.529 2.858 0 40 JFAB CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccccc1OC 409161890 ZXCYPOWTPRZAKT-UHFFFAOYSA-N 469.567 2.905 0 40 JFAB C[C@H](NS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1)c1ccccc1 409225850 MGINHIFEZRBGMH-KRWDZBQOSA-N 487.603 2.945 0 40 JFAB O=C1C[C@@H](c2cccc(OCC(=O)Nc3ccc(Br)cc3F)c2)N2NC=NC2=N1 409369212 ABZKZMWSNIAQGG-INIZCTEOSA-N 460.263 2.782 0 40 JFAB COc1cccc(NC(=O)CSC(Nc2ccc(F)cc2)=C2C(=O)N(C)C(=O)N(C)C2=O)c1 409378946 SSBVAZNXQXTHJF-UHFFFAOYSA-N 472.498 2.880 0 40 JFAB CCOC(=O)CSC1=Nc2ccccc2C2=N[C@H](CC(=O)NCc3ccccc3OC)C(=O)N12 2968496 PAMUEFBRUJRBST-GOSISDBHSA-N 480.546 2.657 0 40 JFAB O=C(COC(=O)CCN1C(=O)c2ccccc2C1=O)Nc1ncc(C(F)(F)F)cc1Cl 3426662 ZIFJHMOTWMQWFE-UHFFFAOYSA-N 455.776 2.922 0 40 JFAB O=C(O)COCC(=O)N1C[C@@H]2C[C@H](C1)c1ccc(-c3cccc(C(F)(F)F)c3)c(=O)n1C2 8300105 HHHVCQDAJXHBTD-DZGCQCFKSA-N 450.413 2.581 0 40 JFAB biogenic,in-vitro CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 8685358 ZAJPYVAUTABYRM-SFHVURJKSA-N 478.592 2.696 0 40 JFAB O=C(COc1cccc(Br)c1)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 8938901 NRQXJJDPPKKIAO-UHFFFAOYSA-N 473.320 2.627 0 40 JFAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)Cn2c(=O)c(F)cn([C@@H]3CCCO3)c2=O)cc1 9155609 KTKRNSVXVPAMBQ-UPVQGACJSA-N 492.507 2.845 0 40 JFAB CN(C1CCCCC1)S(=O)(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccco2)n1N 9513286 MSAODKAVRWIQGG-UHFFFAOYSA-N 490.611 2.936 0 40 JFAB Cc1ccc(C(=O)NCC(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)s1 9635559 ZBGKMPQKERRLGK-UHFFFAOYSA-N 485.484 2.824 0 40 JFAB COc1ccccc1N1CCN(C(=O)[C@@H](C)N(c2cccc(Cl)c2)S(C)(=O)=O)CC1 9669007 SONTWBBVFHPZNO-MRXNPFEDSA-N 451.976 2.852 0 40 JFAB COc1ccc(Cl)cc1N([C@H](C)C(=O)N1CCN(c2ccccc2F)CC1)S(C)(=O)=O 9669015 GNORETQOWIMFTJ-OAHLLOKOSA-N 469.966 2.991 0 40 JFAB O=C(COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1)c1ccc(F)cc1 9672400 VEVBATYYGWJDEN-UHFFFAOYSA-N 490.553 2.877 0 40 JFAB O=C(CNc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccccc1C(=O)c1ccccc1 9753540 WBBNZORVVHWDOM-UHFFFAOYSA-N 479.558 2.989 0 40 JFAB Cc1ccc(Cn2c(=O)c3cccnc3n(Cc3cc(=O)n4cc(Cl)ccc4n3)c2=O)cc1 9830918 HQZDBUPKWZBAJI-UHFFFAOYSA-N 459.893 2.625 0 40 JFAB C[C@H](Sc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1)C(=O)NC[C@@H]1CCCO1 9953223 WUGKMVQDJMHLFI-RDJZCZTQSA-N 480.612 2.687 0 40 JFAB COc1cccc(N(CC(=O)NCc2ccc3c(c2)OCO3)S(=O)(=O)c2ccccc2)c1 9972001 QZOZRNNWCAQJAO-UHFFFAOYSA-N 454.504 2.936 0 40 JFAB Cc1cccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2cccc(C)c2)C(=O)NCc2ccccn2)c1 9974076 BQHMXQBEZLGTDW-YADHBBJMSA-N 476.485 2.850 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)c1 9981747 TWQGZCIBZHHURC-UHFFFAOYSA-N 467.762 2.873 0 40 JFAB O=C([C@H]1CCCN1S(=O)(=O)c1cccs1)N1CCN(c2nc3ccc(F)cc3s2)CC1 10187096 TWDZEYQAFVKTKP-MRXNPFEDSA-N 480.612 2.999 0 40 JFAB O=C(CSc1nc(=O)n(C[C@@H]2CCCO2)c2c1CCCC2)Nc1ccc2c(c1)OCCO2 10255459 MBORYBNCBKOGMA-INIZCTEOSA-N 457.552 2.803 0 40 JFAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2ccc(C(C)(C)C)cc2)S(C)(=O)=O)c1 10434458 SLKKZYWSMGLLDL-UHFFFAOYSA-N 476.551 2.962 0 40 JFAB Cc1cnc(C(=O)O[C@@H](C)C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cn1 11480923 VBPFOCSWDYKWTI-AWEZNQCLSA-N 466.947 2.797 0 40 JFAB COc1cc(Cl)c(C)cc1NC(=O)CN1C[C@H](C(=O)N2CCOCC2)Oc2ccccc21 12538172 ZIGVIRGYQAAQBH-OAQYLSRUSA-N 459.930 2.722 0 40 JFAB CC1CCN([C@H](CNC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)c2cccs2)CC1 12936661 OWEXSRDOGVKXAV-JOCHJYFZSA-N 490.695 2.887 0 40 JFAB Cc1cc(S(=O)(=O)N2CCN(CC(=O)NC3CCCCC3)CC2)ccc1Br 12982218 GEKXVMWBDUQXDM-UHFFFAOYSA-N 458.422 2.513 0 40 JFAB COc1ccccc1C[C@H](NC(C)=O)C(=O)NC1CCN(C(=O)Nc2ccccc2C)CC1 13085262 NCBQQMJHPMTGES-QFIPXVFZSA-N 452.555 2.864 0 40 JFAB O=c1c(C(c2c(O)nc3n(c2=O)CCS3)c2cccc3ccccc23)c(O)nc2n1CCS2 13143268 LJAUHIHUVMRXJF-UHFFFAOYSA-N 478.555 2.756 0 40 JFAB COCCNC(=O)[C@H](c1ccccc1)N(C(=O)Cn1nnc2ccccc21)c1cccc(OC)c1 13508704 YANDTWBBFMPYIN-VWLOTQADSA-N 473.533 2.977 0 40 JFAB COc1ccc(-c2csc(N3CCN(S(=O)(=O)c4ccc5c(c4)NC(=O)CO5)CC3)n2)cc1 13592914 DXTREDBOJCUNMF-UHFFFAOYSA-N 486.575 2.661 0 40 JFAB CC[C@H](C(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1)N(c1ccc(F)cc1)S(C)(=O)=O 13715865 GYCCIQNHFJFRKD-GOSISDBHSA-N 466.487 2.582 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(Br)c(C(=O)Nc2ccc(C(N)=O)cc2)c1 14108507 YWKLUIJJMNYOOQ-UHFFFAOYSA-N 454.346 2.831 0 40 JFAB Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@H]1N2C(=O)CSc1nnnn1-c1ccc2c(c1)OCO2 15240419 NJOVNBSOIMLIGF-PKOBYXMFSA-N 464.551 2.626 0 40 JFAB COc1ccc(NC(=O)CSc2nc(C(C)(C)C)nc3c2c(=O)n(C)c(=O)n3C)cc1Cl 15280795 JBPRRTQDTVRMNI-UHFFFAOYSA-N 477.974 2.718 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(-c3ccc(N4CCOCC4)nn3)cc2)cc1 15882176 MHPXJLUNKDLJHS-UHFFFAOYSA-N 453.524 2.739 0 40 JFAB COc1ccc(N2C(=O)[C@@H]3[C@H](Cc4ccccc4)N[C@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1 15956963 DDLTZUVTLXWDNV-GIRPNKPCSA-N 453.498 2.863 0 40 JFAB biogenic C[C@@H](NC(=O)CCCCCNC1=NS(=O)(=O)c2ccccc21)c1ccc(-n2cncn2)cc1 18159142 VQUUAPRSPCZTCP-QGZVFWFLSA-N 466.567 2.744 0 40 JFAB CCOC(=O)C1=C(COC(=O)/C=C/c2cc(OC)ccc2OC)NC(=O)N[C@H]1c1ccco1 18193736 HGFUEEHLWAHBBY-CLNPQZTCSA-N 456.451 2.725 0 40 JFAB Cc1sc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)nc1-c1ccc2c(c1)N(C)C(=O)CO2 19820100 WOBNCQIIGWHTOW-UHFFFAOYSA-N 486.575 2.976 0 40 JFAB C[C@@H](C(=O)NC(C)(C)C)N(C(=O)C[S@@](=O)CC(=O)Nc1ccc(F)cc1)c1ccccc1 19941151 YJWNMCAMQTTZML-MWOWJKGTSA-N 461.559 2.849 0 40 JFAB C[C@@H]1Cc2cc(C(=O)N(C)CC(=O)Nc3ccccc3Br)ccc2N1S(C)(=O)=O 20009214 AAIGWPSKPARRKH-CYBMUJFWSA-N 480.384 2.870 0 40 JFAB COc1ccc([C@H](C)NC(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)cc1OC 20452680 ZAWYCPFYQNTAIP-HNNXBMFYSA-N 464.540 2.856 0 40 JFAB CC(C)N(C)S(=O)(=O)c1cccc(C(=O)N2CCN(Cc3nc(-c4cccs4)no3)CC2)c1 22227271 OCSYDVDGGZZCGX-UHFFFAOYSA-N 489.623 2.785 0 40 JFAB Cc1ccc(S(=O)(=O)c2c(N)n(CCN3CCOCC3)c3nc4ccccc4nc23)cc1C 24204399 XPTHLOMJOBLAAH-UHFFFAOYSA-N 465.579 2.949 0 40 JFAB O=C(Nc1cccc(-c2nnnn2C2CC2)c1)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 24992786 LJEQWYHELQVXMX-LJQANCHMSA-N 456.503 2.606 0 40 JFAB Cc1sc2nc(SCC(=O)NCC(=O)Nc3ccc(F)c(F)c3F)n(C)c(=O)c2c1C 25048794 WJICKFWALLAGQX-UHFFFAOYSA-N 470.498 2.876 0 40 JFAB COc1ccc(/C=C/c2nc3s/c(=C\c4ccc(OC(C)=O)c(OC)c4)c(=O)n3n2)cc1OC 27022085 VEZMPZFBMJSZCA-VIBAAIGISA-N 479.514 2.820 0 40 JFAB CS(=O)(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(Br)cc3)cc2)CC1 32125370 LXLNSBHFQCKCBY-UHFFFAOYSA-N 497.440 2.658 0 40 JFAB COc1ccc(NC(C)=O)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)NC1CCCCC1 32674575 IRVOTBYAHSZKEP-OAQYLSRUSA-N 473.595 2.992 0 40 JFAB CCOC(=O)c1c(NC(=O)CSc2nnc([C@H]3CCS(=O)(=O)C3)o2)sc(C)c1C 32777734 OLSFNHWVNPCTRA-NSHDSACASA-N 459.571 2.558 0 40 JFAB COc1ccc(C(=O)OCc2cc(=O)n3cc(Cl)ccc3n2)cc1S(=O)(=O)NC1CCCC1 32829781 VVEBQFXKAWHGKL-UHFFFAOYSA-N 491.953 2.934 0 40 JFAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OC(C)=O)c(Br)c3)C2=O)o1 33676280 ZBDZVNTVAMXLFA-ZSOIEALJSA-N 463.240 2.847 0 40 JFAB CCCSc1ncc(Cl)c(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCC(=O)OC)n1 46085591 UVSDATIZKXCZEW-MRXNPFEDSA-N 464.975 2.653 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3ccc(C)cc3)CC2)NC(=O)N[C@@H]1c1ccc(OC)cc1 57414884 VBDHDKBOIVBROM-XMMPIXPASA-N 464.566 2.997 0 40 JFAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)N(C)C)C3)cc2)c(C)c1 216474958 ZGRHKHMJHYBOIU-GOSISDBHSA-N 494.639 2.561 0 40 JFAB CCOC(=O)Cc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(OC)c(OC)c3)C2)cc1 222572943 GGYJGMPECMWQIS-GOSISDBHSA-N 490.578 2.849 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 222975115 UHMFHQZFVOVCRE-SFHVURJKSA-N 463.575 2.925 0 40 JFAB O=C(NCc1ccccc1CN1CCCCC1)c1ccc(CS(=O)(=O)N2CCOCC2)cc1 224842193 PIAFXFABCXOBDH-UHFFFAOYSA-N 471.623 2.765 0 40 JFAB COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccn(C)c2)ccc1NS(C)(=O)=O 225440888 IWHDDZRQVUISBN-PMACEKPBSA-N 457.581 2.977 0 40 JFAB CN1CCN(C(=O)C[C@H]2CN(C(=O)c3cc(C(C)(C)C)n[nH]3)CC[C@@H]2Oc2ccccc2)CC1 257290693 QDYVOSVJQZLADU-UGKGYDQZSA-N 467.614 2.781 0 40 JFAB COc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1NC(=O)c1ccccc1C 408558865 UEIACKZNWGHXJH-UHFFFAOYSA-N 475.548 2.704 0 40 JFAB O=C(O)CN1C(=O)N/C(=C/c2ccc(OCc3ccc(I)cc3)cc2)C1=O 408593621 QQTVABCPGKDXTB-CXUHLZMHSA-N 478.242 2.848 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2cc(Cl)ccc2C)cc1 408644797 ICGUSAHFJVKDQV-UHFFFAOYSA-N 452.916 2.953 0 40 JFAB CCN1C(=O)N/C(=C/c2cc(I)cc(I)c2O)C1=O 409169334 XNGGMGALIZSMLM-RUDMXATFSA-N 484.031 2.514 0 40 JFAB CCc1ccc(NC(=O)[C@@H]2CSCN2C(=O)c2ccc(Cl)cc2)cc1S(N)(=O)=O 519098393 GONKLVGHGOQWDW-INIZCTEOSA-N 453.973 2.704 0 40 JFAB O[C@@]1(COc2ccc(Cl)cc2)COCCN(Cc2ccc(OCCN3CCOCC3)cc2)C1 585274147 WUJINVDERKBMBX-RUZDIDTESA-N 477.001 2.693 0 40 JFAB Nc1ncccc1C(=O)N1CCC2(CCCCOCCNC(=O)c3ccccc3OC2)CC1 643571306 FFOVKPKHSNLQTI-UHFFFAOYSA-N 452.555 2.896 0 40 JFAB COc1ccc(F)c(CN2CCO[C@@]3(CO[C@@H](C(=O)NCc4cc(F)cc(F)c4)C3)C2)c1 2056225856 DDVCUZPCCJRITG-FYYLOGMGSA-N 450.457 2.789 0 40 JFAB CC[C@H](C)NS(=O)(=O)c1ccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)cc1 1325569 MNCAIVXPEWBRNL-INIZCTEOSA-N 494.664 2.884 0 40 JFAB CC1(C)CCc2c(cc(OCC(=O)NCCCN3CCCC3=O)c3c4c(c(=O)oc23)CCC4)O1 8791388 VWXQZAJXCZXWRJ-UHFFFAOYSA-N 468.550 2.893 0 40 JFAB biogenic COc1ccc(S(=O)(=O)N2CCN(C(=O)Cn3c(-c4cscn4)nc4ccccc43)CC2)cc1 8862125 XCWCWIOHUFCJSI-UHFFFAOYSA-N 497.602 2.702 0 40 JFAB COc1ccc(CNC(=O)CN(Cc2ccco2)C(=O)CCC(=O)Nc2ccccn2)cc1 8994784 ILQPMTNGSCCZFZ-UHFFFAOYSA-N 450.495 2.747 0 40 JFAB C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)C2=O 9113998 CCNCSJYCLVQERV-QKKBWIMNSA-N 468.476 2.981 0 40 JFAB CC(C)CN(C(=O)CSc1nnc(-c2cc(Cl)ccc2Cl)n1N)[C@@H]1CCS(=O)(=O)C1 9120134 JQGGETFIOBHAFW-CYBMUJFWSA-N 492.454 2.730 0 40 JFAB COc1cc(SC)ccc1C(=O)OCC(=O)N(C1CCCCC1)[C@@H]1CCS(=O)(=O)C1 9464183 SHFMMNACVDMKES-MRXNPFEDSA-N 455.598 2.922 0 40 JFAB O=C(NCCc1c[nH]c2ccccc12)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 9607902 STORUKSVYGGJSV-UHFFFAOYSA-N 482.606 2.762 0 40 JFAB Cc1ccc(N2C[C@H](C(=O)N3CCC(C(=O)N4CCN(c5ccccc5)CC4)CC3)CC2=O)cc1 9668531 DWBPKFUDWDXEEF-HSZRJFAPSA-N 474.605 2.935 0 40 JFAB COc1ccc(Br)cc1CN(C)C(=O)c1cccc(S(=O)(=O)N(C)OC)c1 9713421 LKIHMKNUXCYJMB-UHFFFAOYSA-N 457.346 2.912 0 40 JFAB COc1cccc(-c2nnc(SCC(=O)Nc3ccc(C)c(S(=O)(=O)N(C)C)c3)n2C)c1 9715904 SGMVVUUIMXASPC-UHFFFAOYSA-N 475.596 2.780 0 40 JFAB COc1ccc(Cc2nnc3sc(SCC(=O)Nc4ccccc4)nn3c2=O)cc1OC 9808624 BJOJDURDOKWMLD-UHFFFAOYSA-N 469.548 2.885 0 40 JFAB COc1ccc(NC(=O)COC(=O)[C@H](CC(C)C)N2C(=O)c3ccccc3C2=O)c(OC)c1 10788161 BCTSXTKRKMYIGP-IBGZPJMESA-N 454.479 2.896 0 40 JFAB Cc1cc(N2C(=O)CCS2(=O)=O)cc(C)c1S(=O)(=O)Nc1ccc(Br)cc1 11858139 CIHFVYZNCUTCIO-UHFFFAOYSA-N 473.370 2.933 0 40 JFAB O=C(O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1 12628165 KVZMBJZJIFMVGK-IDUWFGFVSA-N 456.432 2.554 0 40 JFAB C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)N[C@@H](CO)C(=O)O 12661549 WTEHIYJRQNEEGH-KPCQLVSVSA-N 475.582 2.772 0 40 JFAB biogenic Cc1ccc(NC(=O)COc2ccc3c4c(c(=O)oc3c2)CCC4)cc1S(=O)(=O)N(C)C 12680185 CTHMKAUVYKEWEP-UHFFFAOYSA-N 456.520 2.858 0 40 JFAB COc1cn(-c2cccc(C(F)(F)F)c2)nc1C(=O)NCCc1ccc(S(N)(=O)=O)cc1 12779624 VVOFZCMAQVBKJD-UHFFFAOYSA-N 468.457 2.520 0 40 JFAB COc1ccc(NC(=O)[C@@H](CCS(C)(=O)=O)NC(=O)c2ccccc2Br)cc1OC 12906275 WCBQJNBIGMADEV-MRXNPFEDSA-N 499.383 2.638 0 40 JFAB CC[S@@](=O)c1ccccc1C(=O)O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 12908364 WRWTXHBQXPEQLD-ZYSBOAIWSA-N 478.592 2.783 0 40 JFAB CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCC(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O 12908769 LAHDPMOYFMFKQA-SFHVURJKSA-N 466.556 2.524 0 40 JFAB CCOc1ccc(NC(=O)[C@H]2Cc3ccccc3C(=O)O2)cc1S(=O)(=O)N1CCCCC1 13112954 FGLOLRWSHVXALN-HXUWFJFHSA-N 458.536 2.980 0 40 JFAB O=C(CN(Cc1ccc2c(c1)OCO2)C(=O)CCC(=O)Nc1nccs1)NCc1ccco1 13501989 DZDGPXDTFCFXBV-UHFFFAOYSA-N 470.507 2.529 0 40 JFAB Cn1c(CNC(=O)[C@@H]2COc3ccccc3O2)nc2cc(NS(=O)(=O)c3ccccc3)ccc21 13690118 QIOCXTMDQNMOEU-QFIPXVFZSA-N 478.530 2.830 0 40 JFAB O=C1C[C@@H](C(=O)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)c2ccc(F)cc2N1 14044045 AWOGROWVURFJLN-QGZVFWFLSA-N 485.459 2.803 0 40 JFAB O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=O)Nc3cccc(Cl)c3)CN21)NCc1cccs1 15708005 QGFKJGDVSLJZGB-SCTDSRPQSA-N 476.002 2.561 0 40 JFAB biogenic,in-vitro COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCC(Cc2ccccc2)CC1 17166666 XDCOBDHMKNWVRG-UHFFFAOYSA-N 458.580 2.811 0 40 JFAB Cn1c(-c2ccccc2)nn(CN2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)c1=S 19077817 FCCDLGUSAYDMJI-UHFFFAOYSA-N 487.636 2.587 0 40 JFAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccccc3OC)CC2)N[C@H]1c1cccc(C)c1 20801517 VNZYXPQXYKZOCE-VXKWHMMOSA-N 450.539 2.532 0 40 JFAB O=C(OCC(=O)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1)c1ccc(OC[C@H]2CCCO2)cc1 21466332 HDCLJQVQRAELJU-IFMALSPDSA-N 473.547 2.622 0 40 JFAB NC(=O)c1ccsc1NC(=O)COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 21763320 DGEMAQRBXZVKSV-UHFFFAOYSA-N 456.446 2.659 0 40 JFAB CC1CCN(S(=O)(=O)c2ccc(NC(=O)CN3CCN(Cc4ccccc4)CC3)cc2)CC1 22931210 OIUMYOYFRQBKOU-UHFFFAOYSA-N 470.639 2.864 0 40 JFAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCCCN3CCN(C)CC3)ccc2C)c1 22935265 DNQBAHWDUDRQEQ-UHFFFAOYSA-N 458.628 2.780 0 40 JFAB O=C(NCc1ccc(F)cc1)c1nnc(CSc2nc3ccccc3c(=O)n2CCCO)s1 23138332 LCGYLHXPSMVDNM-UHFFFAOYSA-N 485.566 2.992 0 40 JFAB O=C(Nc1ccc(C(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)cc1)c1ccco1 23818719 QRXJAPZOIIAHSS-UHFFFAOYSA-N 463.519 2.559 0 40 JFAB O=C(CNC(=O)N1CCN(c2cccc(Cl)c2)CC1)Nc1nnc([C@H]2CCCO2)s1 44893433 HYGJCCGQQGLSAF-OAHLLOKOSA-N 450.952 2.513 0 40 JFAB Cc1ccc(C)c(Cn2c(N3CCN(Cc4ccccc4C)CC3)nc3c2c(=O)[nH]c(=O)n3C)c1 56952679 HVPSRDZMIQFOTE-UHFFFAOYSA-N 472.593 2.719 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3ccccn3)CC2)NC(=O)N[C@@H]1c1ccc(SC)cc1 67287029 DKPAYAJNDJQVSE-JOCHJYFZSA-N 467.595 2.797 0 40 JFAB O=c1cccc2n1C[C@H]1C[C@@H]2CN(C[C@H]2CN3CC[C@H]2C[C@@H]3CNC(=S)Nc2ccccc2)C1 67870842 POXNWZSMAXSOAF-QMDPOKHVSA-N 477.678 2.964 0 40 JFAB biogenic,in-vitro Cc1oc(C(=O)N2CCCN(c3nc4ccccc4[nH]3)CC2)cc1S(=O)(=O)N1CCCC1 70022061 BLYSHVRSYNNBKC-UHFFFAOYSA-N 457.556 2.601 0 40 JFAB COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)/C=C\c1ccc(OC)c(S(=O)(=O)NC(C)C)c1 97986029 ZISAXIKJFYDKSA-JQZHBYGZSA-N 499.589 2.777 0 40 JFAB COc1ccccc1[C@@H]1C=C(c2ccc(Br)cc2)N=C2N=C(NS(C)(=O)=O)NN21 100455985 ZMDSQFYXDMVTHZ-INIZCTEOSA-N 476.356 2.635 0 40 JFAB CCCCNC(=O)[C@H](C)NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)CC1 101487992 LRQBIGPXHWERMD-YESZJQIVSA-N 458.024 2.846 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 222415230 LLYIPLCMGHNWAE-QGZVFWFLSA-N 466.003 2.886 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 222902123 ACYULXGEFAVMFH-KRWDZBQOSA-N 466.003 2.968 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 224260346 BFUIMMCRHXHLSY-NRFANRHFSA-N 485.606 2.863 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 224872365 KBKQDZRXUAPAAI-SFHVURJKSA-N 463.575 2.698 0 40 JFAB CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 225064007 NODXPTYLFVNNOL-FQEVSTJZSA-N 459.612 2.602 0 40 JFAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225192514 CXUNOSFTNYNODH-YSIASYRMSA-N 457.546 2.800 0 40 JFAB CN(C[C@]1(O)CCCN(c2ccnc3ccncc23)C1)C(=O)CCCCCNC(=O)c1cccnc1 257221739 DQHZQMJGYORWMY-HHHXNRCGSA-N 490.608 2.805 0 40 JFAB Cc1ccc(N([C@H](C)C(=O)NCc2cccc(CN3CCOCC3)c2)S(C)(=O)=O)cc1C 260892637 BFKLPZMSHOYCSJ-HXUWFJFHSA-N 459.612 2.607 0 40 JFAB CCOC(=O)N1CCN(C(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(C)cc2)CC1 409004082 NZDWBOAJVNEZGL-UHFFFAOYSA-N 473.595 2.529 0 40 JFAB COc1ccc(C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N2CCN(Cc3ccccc3)CC2)C1 409390717 LFUAFMXYBCFFNA-JOCHJYFZSA-N 471.623 2.749 0 40 JFAB O=C(NS(=O)(=O)c1ccc(F)cc1)[C@@H]1OCC(=O)N(Cc2ccc(F)cc2)[C@@H]1c1ccccc1 2037873655 MOYMDZYYCOJYED-DHIUTWEWSA-N 486.496 2.939 0 40 JFAB COc1ccccc1NC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1 798827 VSFABDTVFSGOOU-UHFFFAOYSA-N 499.980 2.875 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3O)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 1446367 CKWSLPZSVZOLTK-LYFUXTGPSA-N 498.944 2.886 0 40 JFAB Cc1cc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)no1 2653026 PYJQIIKZUMRREE-UHFFFAOYSA-N 455.492 2.920 0 40 JFAB CSCC[C@@H](C(=O)O[C@@H](C)C(=O)Nc1ccc(NC(C)=O)cc1)N1C(=O)c2ccccc2C1=O 3257717 WJGKGZXIZFNMEM-XOBRGWDASA-N 483.546 2.933 0 40 JFAB C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCC(=O)NC(=O)NC(C)(C)C)c1 3530236 KWRKAFCADQTOMH-OAHLLOKOSA-N 473.551 2.608 0 40 JFAB COc1ccc(Cn2nnnc2[C@@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)N2CCCCC2)cc1 6239827 SSIWZSDBTYHQQF-HSZRJFAPSA-N 474.521 2.876 0 40 JFAB Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3cnc4scc(C)n4c3=O)cc2)c1C 6529100 AFAPWMRCFMPQBV-UHFFFAOYSA-N 459.509 2.722 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(O)c3)c(=O)n2[C@H]1c1ccc(OC)cc1 8397214 RTXRNACIPVJBDX-YMFQVDJJSA-N 450.516 2.513 0 40 JFAB O=C(NCCc1ccc(Cl)cc1)C(=O)NC[C@H](c1ccco1)S(=O)(=O)c1cccs1 8601425 XVIAEJASGVSZRF-QGZVFWFLSA-N 466.968 2.985 0 40 JFAB CCOc1ccccc1C(=O)N(Cc1cc(OC)c(OC)c(OC)c1)[C@H]1CCS(=O)(=O)C1 8612559 ALAMFXVNDXIDEZ-KRWDZBQOSA-N 463.552 2.941 0 40 JFAB CC(C)[C@@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C 8877168 XUSXJIVUVOEPDG-AVJFOWIRSA-N 495.645 2.896 0 40 JFAB biogenic CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1nn(C(C)C)c(=O)c3ccccc13)n2CCC 9119665 KLIBWGBWPMCHCT-UHFFFAOYSA-N 494.552 2.744 0 40 JFAB CC[C@H](C)N1C(=O)[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O 9429335 XZIVEQWPLWUYGI-AKTXLMLESA-N 453.926 2.807 0 40 JFAB CC(=O)c1ccc(NC(=O)COC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1 9588480 NNSRFJUIHMOOQJ-UHFFFAOYSA-N 450.538 2.533 0 40 JFAB COc1ccc(-n2nnc3c(N4CCN(C(=O)C(=O)c5c(C)[nH]c6ccccc56)CC4)ncnc32)cc1 9850379 MHRIFFKJXDMOMQ-UHFFFAOYSA-N 496.531 2.540 0 40 JFAB COc1ccc(C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N2CCN(c3ccc(F)cc3)CC2)C1 10059462 RRVVCSRVEGXYNO-LJQANCHMSA-N 475.586 2.892 0 40 JFAB Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)N[C@@H](c1ccc(F)cc1)c1cccs1 10080303 WAMLUUBDSGIJBF-NRFANRHFSA-N 456.543 2.954 0 40 JFAB Cc1cccc(-n2c(SCC(=O)c3ccc4c(c3)CC(=O)N4C)nnc2N2CCOCC2)c1 12543510 BSYFYGNNJBHLLJ-UHFFFAOYSA-N 463.563 2.906 0 40 JFAB Cn1c(CNC(=O)[C@H]2COc3ccccc3O2)nc2cc(NS(=O)(=O)c3ccccc3)ccc21 13690119 QIOCXTMDQNMOEU-JOCHJYFZSA-N 478.530 2.830 0 40 JFAB O=C(COc1cccc(Br)c1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 14076564 GOZQUHPRLRJTHG-UHFFFAOYSA-N 457.321 2.500 0 40 JFAB Cc1cc(C)c2nc(NC(=O)c3cccc(S(=O)(=O)N[C@@H]4CCS(=O)(=O)C4)c3)sc2c1 14249051 AVBKNXBCXAUNOG-OAHLLOKOSA-N 479.605 2.631 0 40 JFAB CC(C)(C)OC(=O)COC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 14675372 VKFNMHIMAKIEIU-UHFFFAOYSA-N 451.463 2.991 0 40 JFAB CN(CC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1)Cc1ccccc1Br 15412215 FRQLLBICRKARIM-UHFFFAOYSA-N 480.428 2.555 0 40 JFAB CCOCCn1ccc2c(OCC(=O)NCCc3ccc(OC)c(OC)c3)cccc2c1=O 16689950 AGPFEFRZPRIEAR-UHFFFAOYSA-N 454.523 2.793 0 40 JFAB CN(c1ccc(OCC(=O)NCc2ccc3c(c2)OCO3)cc1)S(=O)(=O)c1ccccc1 19937856 PUAXGOSLXKCICY-UHFFFAOYSA-N 454.504 2.936 0 40 JFAB CCN(CC(=O)NCc1cccs1)C(=O)CSc1nc(C)c(C)n1C[C@@H]1CCCO1 22092217 SCILRJRCEPNLBS-KRWDZBQOSA-N 450.630 2.997 0 40 JFAB COc1ccccc1N1CCN(C[C@@H](O)COc2ccccc2OCc2nc(C)no2)CC1 22612043 DWRFZFXWVBBGAP-LJQANCHMSA-N 454.527 2.528 0 40 JFAB COc1ccc(S(=O)(=O)Nc2ccccc2OC)cc1NC(=O)CNC(=O)NCc1ccccc1 25260174 SPUXYILLEAQVPV-UHFFFAOYSA-N 498.561 2.943 0 40 JFAB Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCN(C(=O)c3ccoc3)CC2)Cc2ccco2)cc1 25520523 KXSMMVZCVSZYCD-UHFFFAOYSA-N 485.562 2.793 0 40 JFAB CCOc1ccc(/C=c2/sc3nc(=O)c(Cc4ccc(F)cc4)nn3c2=O)cc1OCC 26533954 ZNSTURFVKGIQHP-DEDYPNTBSA-N 453.495 2.586 0 40 JFAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Br)ccc3O[C@H](C)C(=O)O)C2=O)o1 35203058 VUBKQTUXSIZCGQ-DOQDJBIESA-N 493.266 2.774 0 40 JFAB C#CCOc1c(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(Cl)cc1[N+](=O)[O-] 35332418 DYXQZGOAHPIKLR-ZSOIEALJSA-N 459.798 2.733 0 40 JFAB COc1ccc(CNC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)cc1OC 38753256 VDPXDYZNUQDVTM-UHFFFAOYSA-N 457.346 2.549 0 40 JFAB COc1ccc(CCN2CC(=O)N(c3ccc(Br)cc3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 55408309 SSTCSROMOXGRFQ-VQTJNVASSA-N 479.396 2.515 0 40 JFAB CCc1ccc([C@@H]2NC(=O)NC(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)=C2C(=O)OC)cc1 67689659 CJCWJTVLDRNWAF-VWLOTQADSA-N 492.576 2.577 0 40 JFAB COc1ccc(/C=c2/s/c(=C\C(=O)C(C)(C)C)n(CC(=O)N3CCCCCC3)c2=O)cc1OC 95950518 RBRPOFSHBXEGTO-FWZUXHPASA-N 486.634 2.554 0 40 JFAB O=C1[C@H]2N=NN(Cc3nc(-c4ccccc4Cl)no3)[C@@H]2C(=O)N1c1ccc2c(c1)OCO2 101275105 WVUHRSBZCVACMX-IRXDYDNUSA-N 452.814 2.612 0 40 JFAB CC1(C)CC(NC(=O)[C@H]2CC[C@H](CNC(=O)CNC(=O)c3ccccc3)CC2)CC(C)(C)N1 101460110 AFUQUSMAYNCIRO-PUZFROQSSA-N 456.631 2.764 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O 224161776 SLIAYTASYVDSAW-HSZRJFAPSA-N 487.622 2.907 0 40 JFAB COc1cccc(-c2noc(CN(C)C(=O)[C@H]3CCCN(S(=O)(=O)c4ccccc4)C3)n2)c1 225515936 YUVOUCHRYYZSAO-SFHVURJKSA-N 470.551 2.805 0 40 JFAB CN(Cc1nc(-c2ccccc2Cl)no1)C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 225565231 WQGYIOVBQGBNFH-UHFFFAOYSA-N 476.942 2.683 0 40 JFAB CC(=O)[C@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C/c3c[nH]nc3-c3ccccc3)c(=O)n12 227209741 LZNSQADIXDQQRT-DWTUYNOZSA-N 456.527 2.665 0 40 JFAB O=C1COC2(C[C@@H]3CC[C@H](C2)N3CC[C@@H](NS(=O)(=O)C2CC2)c2ccccc2)CN1C1CC1 240122482 WAAGQORWWAYZDX-AFLFNGORSA-N 473.639 2.586 0 40 JFAB CN1CCN(C(=O)C[C@]2(COc3ccc(Cl)cc3)CN(Cc3ccc(F)cn3)CCO2)CC1 257297867 RJCMOBUGDGODGQ-XMMPIXPASA-N 476.980 2.688 0 40 JFAB Cc1cc(C(=O)N2CCOC[C@]3(C2)CN(c2ccc(F)cc2)C(=O)O3)nc(N2CCCCC2)n1 257336982 YQXFZDAJLSSEBA-DEOSSOPVSA-N 469.517 2.782 0 40 JFAB Cc1cccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(C(C)(C)C)cc3)C2)c1 408663470 YJRZYYRGUIARIK-GOSISDBHSA-N 451.523 2.968 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(=O)OC)cc3)c(=O)n2[C@@H]1c1ccc(F)cc1 408808829 GEPUFXIFDZWUJL-CNSVBDKNSA-N 480.517 2.724 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3cccc(C(=O)O)c3)c(=O)n2[C@H]1c1ccc(OC)cc1 408885361 YTFWINULGLEDGX-FNGUVFISSA-N 493.541 2.526 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@H]1c1ccccc1F 911640 OLPHNQLFUPGOPG-FNGUVFISSA-N 452.507 2.946 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3F)c(=O)n2[C@H]1c1ccc(C(=O)OC)cc1 1466948 MRPDZLSJQJKXOG-FNGUVFISSA-N 480.517 2.724 0 40 JFAB O=C(Nc1ccc(C2=NCCN2)cc1)c1ccc(C(=O)Nc2ccc(C3=NCCN3)cc2)c(O)c1 1691513 OZYBJHNPMDHBSF-UHFFFAOYSA-N 468.517 2.596 0 40 JFAB COc1cc(/C=c2\sc3n(c2=O)CN(c2ccc(Br)cc2)CN=3)cc(OC)c1OC 2247717 JFQGRVFWAHAHPJ-ZDLGFXPLSA-N 490.379 2.582 0 40 JFAB Nc1nonc1C(=O)NCCNCc1cc(Br)ccc1OCc1ccc(F)cc1 2351194 ZJDUGLXYCQDGDT-UHFFFAOYSA-N 464.295 2.652 0 40 JFAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc2c(c1)OCO2)NC[C@@H]1CCCO1 2972088 XMYVTHSOYKLTHB-INIZCTEOSA-N 453.520 2.561 0 40 JFAB COc1ccc([C@@H](C(=O)NC(C)(C)C)N(Cc2ccco2)C(=O)c2snc(C(N)=O)c2N)cc1 6075000 BATXYSRLSQWCDS-SFHVURJKSA-N 485.566 2.724 0 40 JFAB COc1ccc(CCNC(=O)C(=O)NC[C@@H](c2ccco2)S(=O)(=O)c2ccc(C)cc2)cc1 8601295 GONZJZHUZQVIOE-QFIPXVFZSA-N 470.547 2.587 0 40 JFAB aggregator NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2cccc(C(=O)Nc3ccc4c(c3)CCC4)c2)cc1 8748014 IHLTZYQJCOTKQH-UHFFFAOYSA-N 499.614 2.596 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccn3)c(=O)n2[C@H]1c1ccccc1OC(C)C 8756540 BOWOXVCGWUSGBL-PZHBDVNGSA-N 463.559 2.981 0 40 JFAB COc1ccc(Cl)cc1NC(=O)[C@H]1C[C@H](CCC(N)=O)N[C@]12C(=O)Nc1c(C)cc(C)cc12 8876725 MRZIAJXGUANQOF-ICKUNSISSA-N 470.957 2.995 0 40 JFAB biogenic Cn1cnnc1SCC(=O)Nc1ccc(C(=O)Nc2ccccc2N2CCOCC2)cc1 9204033 JQXRYMDAHMNYOA-UHFFFAOYSA-N 452.540 2.635 0 40 JFAB CCOC(=O)c1c(NC(=O)CS[C@H]2NC(=O)CC(=O)N2CC(C)C)sc(C)c1CC 9218841 FBFBAMCAEFGNII-FQEVSTJZSA-N 455.602 2.755 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccc(-n3cccn3)cc2)c1 9245783 PJXDDKPHZCNXAA-UHFFFAOYSA-N 483.594 2.992 0 40 JFAB Cc1cnc(NC(=O)[C@@H](NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)C(C)C)s1 9304405 BPPGEYWSEKVXAU-QAPCUYQASA-N 482.603 2.771 0 40 JFAB O=C(CSc1nncn1-c1cccc(Cl)c1)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 9339189 SJCATJHKSMCYFY-KRWDZBQOSA-N 455.005 2.971 0 40 JFAB COc1ccc(S(=O)(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1C(=O)N1CCCCCC1 9356165 LDLDXDLQFRISQB-UHFFFAOYSA-N 495.623 2.908 0 40 JFAB CC(=O)c1ccc(NC(=O)CSc2nc(-c3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)cc1 9382376 BHNHRELOCLIBKA-UHFFFAOYSA-N 475.530 2.628 0 40 JFAB COc1ccc(C(C)(C)C)cc1NC(=O)COC(=O)CN1C(=O)N[C@]2(CCCC[C@H]2C)C1=O 9507912 PBPFPBXQOACFMT-MYYSRTQBSA-N 459.543 2.975 0 40 JFAB O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)NC(=O)N[C@@H]1CCS(=O)(=O)C1 9634156 PVYOZOMRFOZQRT-QGZVFWFLSA-N 470.576 2.849 0 40 JFAB C[C@H](Sc1ccc(S(=O)(=O)N2CCCCC2)cn1)C(=O)NCc1ccc2c(c1)OCO2 9799004 DJQXLGYUVCCLCW-HNNXBMFYSA-N 463.581 2.782 0 40 JFAB CN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1)S(C)(=O)=O 10034911 UISYDMQHAXBULX-UHFFFAOYSA-N 465.597 2.899 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)Nc2cccc(-c3nnnn3C3CC3)c2)cc1 10657313 OQXYKZXOYIUOSY-UHFFFAOYSA-N 476.584 2.506 0 40 JFAB O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1cccnc1N1CCCC1 12582538 PIGZNIGXAWUUQM-UHFFFAOYSA-N 450.948 2.608 0 40 JFAB CCCNC(=O)CSc1nnc(-c2ccc(S(=O)(=O)NCc3cccs3)cc2)o1 12645480 JJPAYKHLKUDFJH-UHFFFAOYSA-N 452.583 2.895 0 40 JFAB COc1ccc(C(=O)N2CCN(C(=O)c3cccs3)CC2)cc1S(=O)(=O)NC1CCCC1 12775182 GVCAQAGYIAHQMJ-UHFFFAOYSA-N 477.608 2.576 0 40 JFAB C[C@H](C(=O)Nc1ccc(OC(F)(F)F)cc1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 12796635 LHXFMILOSTXSFQ-FOIQADDNSA-N 479.455 2.896 0 40 JFAB O=C(CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1)Nc1ccccc1N1CCOCC1 12803095 OSEVQTQNVFKTFN-UHFFFAOYSA-N 473.473 2.729 0 40 JFAB Cc1nn(-c2ccccc2)c(C)c1C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1 12810246 OCUAAIMWAPEMFS-UHFFFAOYSA-N 460.506 2.914 0 40 JFAB CCOc1ccc(CCNC(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1OCC 12817233 LUEXDZKGIXUNEK-SFHVURJKSA-N 454.523 2.967 0 40 JFAB CC(C)CN(CC(C)C)C(=O)COC(=O)c1cc(-c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C 12857926 UYTDDNTWGWBNCT-UHFFFAOYSA-N 466.538 2.586 0 40 JFAB COc1cccc(NC(=O)N2CCC(NC(=O)[C@@H](Cc3ccc(OC)cc3OC)NC(C)=O)CC2)c1 13085346 YMUJVYWPHKLCPL-HSZRJFAPSA-N 498.580 2.572 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2I)cc1 13135392 UDTJPAVAFHZQKZ-UHFFFAOYSA-N 487.319 2.509 0 40 JFAB Cc1ccc2[nH]c(=O)c(CN(CCCO)[C@@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)cc2c1 13500554 KJZBLCAHNHMBSH-RBBKRZOGSA-N 454.575 2.584 0 40 JFAB CCOC(=O)CN(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NC1CCCC1)c1ccccc1F 13506261 HHRGQVHIHGYBQW-JOCHJYFZSA-N 489.569 2.809 0 40 JFAB C[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N2CCN(Cc3cccc4ccccc34)CC2)C1=O 14235314 ZIOIERCNVNBCJW-MHZLTWQESA-N 456.546 2.951 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1 14830340 HZEPHBQKJUDJGY-UHFFFAOYSA-N 497.614 2.896 0 40 JFAB CCCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2sc3c(c2C(=O)NC)CCCC3)n1 16753814 HWCDRQVIPUEGMQ-UHFFFAOYSA-N 456.977 2.866 0 40 JFAB COc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3cc(OC)cc(OC)c3)nc2O)cc1 16954597 XTOYDJJRDBSGFG-UHFFFAOYSA-N 491.547 2.772 0 40 JFAB COc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2cc(C)cc(C)c2)c1 17010672 YRVJQKOIIKIZOC-UHFFFAOYSA-N 492.561 2.591 0 40 JFAB CCN1CCN(C(=O)NC(C)(C)c2cccc(C(C)(C)NC(=O)N3CCN(CC)CC3)c2)CC1 19075297 DJGKKJWFQIWCRK-UHFFFAOYSA-N 472.678 2.851 0 40 JFAB COc1ccc(NS(=O)(=O)c2cc(OC)c(OC)cc2Br)cc1NS(C)(=O)=O 23016073 ZNBXOXVDTIRNQN-UHFFFAOYSA-N 495.373 2.647 0 40 JFAB O=C(c1cnn(-c2ccc(F)cc2)c1-n1cccc1)N1CCN(c2nnnn2-c2ccccc2)CC1 24779385 FMHJXZKSYWWDGC-UHFFFAOYSA-N 483.511 2.740 0 40 JFAB CC[C@H]1Oc2ccccc2C(=O)N(CC(=O)c2cccc(S(=O)(=O)N(CC)CC)c2)C1=O 27991984 JBHBUKSWLBTWGT-HXUWFJFHSA-N 458.536 2.740 0 40 JFAB CCOC(=O)c1c(NC(=O)CN2CCN(c3cc(C)nc4ncnn34)CC2)sc2c1CC[C@@H](C)C2 30591267 FYEGOXVEMXILPR-OAHLLOKOSA-N 497.625 2.556 0 40 JFAB COc1ccc(NC(=O)CSc2nnc3n(CCC(=O)NC(C)C)c(=O)c4ccccc4n23)cc1 33292014 GLBJEEHVRLKTLO-UHFFFAOYSA-N 494.577 2.698 0 40 JFAB Cc1cc(Br)ccc1OCC(=O)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1 35570567 JURWKKKJCZHDBP-UHFFFAOYSA-N 482.400 2.711 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)Nc2nc(-c3c[nH]c(C(N)=O)c3)cs2)cc1 40042945 RCZFYFMHFQMSMS-GOSISDBHSA-N 473.580 2.727 0 40 JFAB CCn1nc(-c2ccc(OC)c(S(=O)(=O)NCc3cccnc3)c2)c2c(c1=O)CCCC2 46027774 HLMBAYMGLVMCBF-UHFFFAOYSA-N 454.552 2.691 0 40 JFAB COc1cccc(Oc2nccn3c(=O)n(CC(=O)Nc4ccc(OC)c(Cl)c4)nc23)c1 49008455 WTOLNAOFHRYHBJ-UHFFFAOYSA-N 455.858 2.993 0 40 JFAB COc1ccccc1-n1c(=O)c2sccc2n(CC(=O)NCc2ccc(F)cc2F)c1=O 57490953 AJGCSIGVFYPFPT-UHFFFAOYSA-N 457.458 2.817 0 40 JFAB Cc1ccc(CNC(=O)c2ccccc2NC(=O)CN2CCN(C(=O)c3ccco3)CC2)cc1 58135510 XOLZPBKASZXIPO-UHFFFAOYSA-N 460.534 2.915 0 40 JFAB Cc1nc(-c2c(C)c(C)nn(C)c2=O)sc1C(=O)N1CCC(C(=O)NCc2ccco2)CC1 58150152 BMBJAEHPCFEFEB-UHFFFAOYSA-N 469.567 2.591 0 40 JFAB COc1ccc2[nH]cc(CCNC(=O)Cn3nc(-c4ccc(F)cc4OC)ccc3=O)c2c1 71285585 YXFOWHSKEAQMFP-UHFFFAOYSA-N 450.470 2.907 0 40 JFAB CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)[C@H](C)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2 104003898 PSMKLWAWNWTCCN-ULQDDVLXSA-N 478.549 2.961 0 40 JFAB COC(=O)c1cn(C(=O)[C@H](C)N(c2cc(OC)ccc2OC)S(C)(=O)=O)c2ccccc12 222631678 GWNAJZYOPXATOM-AWEZNQCLSA-N 460.508 2.940 0 40 JFAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 222887447 FSUWQULBOVMFLV-BHIFYINESA-N 469.582 2.668 0 40 JFAB CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 222888269 TVPJFEMEAYJLAD-LJQANCHMSA-N 459.612 2.782 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O 223000069 FOHZIUDUNRNFDL-INIZCTEOSA-N 496.427 2.769 0 40 JFAB CC[C@@H](NC(=O)CCc1cc(S(=O)(=O)N(C)C)ccc1OC)c1ccc(S(C)(=O)=O)cc1 224537691 ZZMYRYBQPXHJRB-HXUWFJFHSA-N 482.624 2.549 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O 225267235 DGCNDVIWPLEQHP-NSHDSACASA-N 472.466 2.562 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)N2CCC(C(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)CC2)c1 225924963 PUXIPIVNNIWLCD-UHFFFAOYSA-N 493.651 2.902 0 40 JFAB CCOc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@](CCSC)(C(=O)OC)N[C@H]3c2ccc(O)cc2)cc1 245229646 CJNJMFNRNBHDNJ-UGCAPWQASA-N 484.574 2.906 0 40 JFAB Cn1cnc(C(=O)N2CCC[C@@](COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)C2)c1 257338790 YYZNDDCOZMCTJY-HSZRJFAPSA-N 460.962 2.624 0 40 JFAB CCc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC)S(C)(=O)=O)cc1 260863100 VPOCNGIUMZPQHI-MRXNPFEDSA-N 466.003 2.832 0 40 JFAB COc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(Cl)c1OCc1ccc(C(=O)O)cc1 408591247 JFORVVSZBYGWKC-VIZOYTHASA-N 460.826 2.603 0 40 JFAB Cc1cc(C)cc(NC(=O)COc2ccc(N3C[C@H](C(=O)NC[C@H]4CCCO4)CC3=O)cc2)c1 408615375 PQPHPGLHNZLTHP-AUSIDOKSSA-N 465.550 2.969 0 40 JFAB COc1ccc(C)cc1N(CC(=O)Nc1ccccc1C(=O)NCc1cccnc1)S(C)(=O)=O 408616882 BKYCTHWAWFPXST-UHFFFAOYSA-N 482.562 2.733 0 40 JFAB Cc1cc(NC(=O)COC(=O)CCN2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc(C)c1Br 408663806 OWZDJGJDSPGQTB-LSOMNZGLSA-N 477.355 2.969 0 40 JFAB CC(=O)c1ccc(NC(=O)COC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 408663900 PCABDKUGPRHINE-FJFAMUBHSA-N 486.524 2.789 0 40 JFAB O=C(CSc1nc2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2s1)N1CCOCC1 409332357 DLRRSCCTRVMXGC-MBZVMHRFSA-N 455.561 2.559 0 40 JFAB CN1CCN(c2cc(C(=O)N3CCN(C)C[C@H](Cc4cccc5cccnc45)C3)ccn2)CC1 585262097 WHHORRVIRATHDS-NRFANRHFSA-N 458.610 2.628 0 40 JFAB CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)CCc3cnn(C)c3C)CCO2)C1=O 643557621 YRANIVNVJQCJJN-MHZLTWQESA-N 482.625 2.913 0 40 JFAB CN1CCN(C(=O)c2cccc3c2CN(Cc2ccccc2)CC(=O)NCCCCCO3)CC1 643575877 QABFAHJHVLVUMH-UHFFFAOYSA-N 464.610 2.755 0 40 JFAB COC(=O)c1cccc(NC(=O)CSc2nnc(CC(=O)Nc3cccc(OC)c3)n2C)c1 633978 SQCNBLBIIKJIOK-UHFFFAOYSA-N 469.523 2.522 0 40 JFAB Cc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCCC3)Cc3ccc(F)cc3)n2)o1 903625 VLKIUFUKORIIMJ-UHFFFAOYSA-N 454.506 2.858 0 40 JFAB COc1ccc(-c2c(C)oc3cc(OC[C@H](O)CN4CCC(C(N)=O)CC4)ccc3c2=O)cc1 3227706 CIMDANJNUATIGK-LJQANCHMSA-N 466.534 2.714 0 40 JFAB CN(CC(=O)Nc1ccc(S(N)(=O)=O)cc1)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 3445627 CRZHAORQGSRBNJ-UHFFFAOYSA-N 478.880 2.515 0 40 JFAB COCC(=O)Cc1csc(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2)n1 6904341 QLXYCKFENSYBCP-UHFFFAOYSA-N 454.537 2.761 0 40 JFAB Cc1ccc(Nc2nnc(SCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)s2)cc1 8825831 NUGVGKQDDULANS-UHFFFAOYSA-N 463.610 2.689 0 40 JFAB CCN1CCN(c2cc3c(cc2F)c(=O)c(S(=O)(=O)c2ccc(OC)cc2)cn3C)CC1 9119278 QNQVEYPJZLYAKE-UHFFFAOYSA-N 459.543 2.661 0 40 JFAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)Cn2c(=O)c(F)cn([C@@H]3CCCO3)c2=O)cc1 9155610 KTKRNSVXVPAMBQ-VWNXMTODSA-N 492.507 2.845 0 40 JFAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)ccc1OCC(N)=O 9311602 FJGUYAVNCIBFIH-YBFXNURJSA-N 469.519 2.933 0 40 JFAB O=S(=O)(NCc1ccccc1CN1CCCC1)c1ccc(S(=O)(=O)N2CCCC2)cc1 9463450 ZOFHVNOPMJQRLB-UHFFFAOYSA-N 463.625 2.545 0 40 JFAB Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)OCC(=O)Nc1ccc(S(N)(=O)=O)cc1 9561828 QNIPYCDNXLPLSG-UHFFFAOYSA-N 476.942 2.645 0 40 JFAB CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)c2cccc(S(=O)(=O)NCc3cccs3)c2)C1=O 9607756 ZUPUDRIXWCYILL-HSZRJFAPSA-N 498.586 2.729 0 40 JFAB Cn1c(=O)c2c(nc3n2CC(c2ccccc2)=NN3Cc2c(F)cccc2Cl)n(C)c1=O 9707480 SAMCPXYASURSQV-UHFFFAOYSA-N 452.877 2.651 0 40 JFAB Cc1ccc(-c2nnn(CC(=O)N(CC(=O)NCCC(C)C)Cc3ccc(F)cc3)n2)cc1 12479156 QEFIIJBBSBCTMX-UHFFFAOYSA-N 452.534 2.979 0 40 JFAB Cc1cnc2c(S(=O)(=O)N3CCC(C(=O)N4CCN(Cc5ccco5)CC4)CC3)cccc2c1 12550367 ONFATWRGTUXPOI-UHFFFAOYSA-N 482.606 2.881 0 40 JFAB CCN(CC)c1ccc(-c2nnc(SCCCn3c(=O)c4c(ncn4C)n(C)c3=O)o2)cc1 12559999 VQHUATWAPZHZPB-UHFFFAOYSA-N 469.571 2.512 0 40 JFAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)O[C@H](C)C(=O)NC3CCCC3)c12 12785604 PBZMZHVHERQKTE-PBHICJAKSA-N 474.583 2.581 0 40 JFAB Cc1cccc(OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OCC(F)(F)F)c1 13071894 WEBBGENNNAJOFN-UHFFFAOYSA-N 488.484 2.975 0 40 JFAB COc1ccccc1-c1nn(CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c(=S)n1C 13073605 PKCMWJYLVZGUBI-UHFFFAOYSA-N 477.587 2.730 0 40 JFAB COc1ccc(C[C@H](NC(C)=O)C(=O)NC2CCN(C(=O)Nc3ccccc3OC)CC2)cc1 13085173 IUHPLJCHYDLJIN-QFIPXVFZSA-N 468.554 2.564 0 40 JFAB CN(CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)C(=O)c1cc2c(s1)CCC2 13129563 PYWZYLGXTINFQW-UHFFFAOYSA-N 498.026 2.622 0 40 JFAB CCOC(=O)c1c(C2CC2)csc1NC(=O)COC(=O)CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O 13146426 RVMIIWAUGZSWFD-HUUCEWRRSA-N 474.535 2.625 0 40 JFAB O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1)Nc1ccc(F)cc1 13149498 FXWPIHFZYHBOCR-UHFFFAOYSA-N 478.527 2.627 0 40 JFAB COCCNC(=O)[C@@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C(C)=O)cc1 13508559 ZKVKITYVKUHICD-XMMPIXPASA-N 475.505 2.764 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)c3ncoc3-c3cccs3)CC2)cc1 13565395 LTVHRVVESVDHEI-UHFFFAOYSA-N 460.537 2.508 0 40 JFAB CCOc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1cccc(Br)c1 13727071 RHSCKPWKIMBOQA-UHFFFAOYSA-N 489.369 2.715 0 40 JFAB CCCn1c(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)n[nH]c1=O 13930235 HYQOSBZMBWDPHV-UHFFFAOYSA-N 474.008 2.540 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1 13986291 MPAQEGAWSQJAPK-JOCHJYFZSA-N 468.579 2.655 0 40 JFAB Cc1cc(C)cc(OCCN(C)[C@@H](C)C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c1 15103253 YBGWWHMYTXKQGC-NRFANRHFSA-N 489.638 2.971 0 40 JFAB CC(=O)[C@@H]1C[C@@H](CC(=O)N[C@@H](O)C(Br)(Br)Br)C1(C)C 16138959 ACVOQMCJYKGONO-NRPADANISA-N 463.992 2.901 0 40 JFAB CCOc1ccc(NC(=O)CSc2nnc(Cc3cc(=O)[nH]c(=O)[nH]3)n2-c2cccc(C)c2)cc1 17307894 KSXUSHPSASRPLO-UHFFFAOYSA-N 492.561 2.673 0 40 JFAB COCCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 19868427 UVAXKWBOCRQYSL-UHFFFAOYSA-N 494.013 2.897 0 40 JFAB COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1F 19932840 XRXMNKQHLKRXER-UHFFFAOYSA-N 466.516 2.843 0 40 JFAB CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)OC(=O)c2cncn2-c2ccc(F)cc2)cc1 21510081 NADGVDRMIQSFQO-HNNXBMFYSA-N 474.514 2.882 0 40 JFAB COc1ccc(CN2CCN(C(=O)CCc3nc4c(cnn4-c4ccccc4)c(=O)[nH]3)CC2)cc1F 22095003 XTCROIRMPMORNF-UHFFFAOYSA-N 490.539 2.534 0 40 JFAB O=C(CN1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1)Nc1nc(-c2ccc(F)cc2)cs1 22240976 XAQZLTQEOIDTBQ-OAQYLSRUSA-N 482.537 2.872 0 40 JFAB C[C@H]1CN(Cc2csc(NC(=O)[C@@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)n2)C[C@@H](C)O1 22297538 XZEPHGSNGWVBTI-OWCLPIDISA-N 472.567 2.515 0 40 JFAB CCCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 23651562 HNDIMMGVWRHVPJ-UHFFFAOYSA-N 465.959 2.753 0 40 JFAB CN(CC(=O)N1CCN(Cc2ccccc2)CC1)C(=O)c1ccc(NC(=O)c2ccco2)cc1 23873337 NGMCTIIYYIQKSW-UHFFFAOYSA-N 460.534 2.948 0 40 JFAB C[C@@]1(c2ccccc2)NC(=O)N(CN2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)C1=O 23956090 ZQAMEBPTELSKKR-VWLOTQADSA-N 478.574 2.571 0 40 JFAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cccc(OCC(N)=O)c3)ccc2OC)cc1 30612059 DQFKTMYOELWKRV-UHFFFAOYSA-N 485.518 2.621 0 40 JFAB NC(=O)c1ccsc1NC(=O)COC(=O)[C@@H]1CCCN(c2ncccc2C(F)(F)F)C1 32933274 CLVJKAPJVXXNPI-LLVKDONJSA-N 456.446 2.659 0 40 JFAB C[C@@]12CCC(=O)N1[C@H](C(=O)NCCN1C(=O)S/C(=C\c3ccccc3Cl)C1=O)CS2 32990985 XZZGSDICZHXPAY-QLMIMSMPSA-N 465.984 2.947 0 40 JFAB COc1ccc(CCN2C(=O)N=C(O)[C@]3(Cc4ccccc4N4CCN(C)C[C@H]43)C2=O)cc1OC 35877373 OBSBAIOQIIZYQT-BKMJKUGQSA-N 478.549 2.528 0 40 JFAB CCc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@@H]2N2CCN(c3cccc(Cl)c3)CC2)cc1 36597089 RSVDFOVDMKTOGL-FCHUYYIVSA-N 483.055 2.664 0 40 JFAB Cc1ccccc1[C@H]1c2sc(=O)[nH]c2S[C@H]2[C@H]1[C@H]1C[C@@H]2[C@H]2C(=O)N(CCC(=O)O)C(=O)[C@H]12 40205444 QSFRAHJSAUCHEZ-QUEWECFLSA-N 470.572 2.693 0 40 JFAB CCOc1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3cccc(CS(N)(=O)=O)c3)c2)cc1 62602229 XMGGRSDCSVGKAB-UHFFFAOYSA-N 489.575 2.927 0 40 JFAB COc1cccc(CNC(=O)CN2C(=O)N[C@@H](c3ccc(SC)cc3)C3=C2COC3=O)c1 67288968 UIQFTLRDORYGGI-NRFANRHFSA-N 453.520 2.611 0 40 JFAB C[C@H](OC(=O)CN1C(=O)NC2(CCC(C(C)(C)C)CC2)C1=O)C(=O)NC(=O)Nc1ccccc1 89448448 DLCGYLXOGIBREG-AUQUDXJZSA-N 472.542 2.793 0 40 JFAB CCOc1ccc(-c2noc(CN3N=N[C@@H]4C(=O)N(c5ccc(F)cc5)C(=O)[C@@H]43)n2)cc1OC 101271013 MUQXIPDIRIYWFS-RBUKOAKNSA-N 466.429 2.776 0 40 JFAB COc1ccc(S(=O)(=O)N(C)Cc2nc(-c3cccc(Cl)c3)no2)cc1N1C(=O)CCC1=O 223521594 FWYNUYSGEMGMEO-UHFFFAOYSA-N 490.925 2.873 0 40 JFAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N(C)Cc1ccc(OC)c(OC)c1 224070117 PEZFJXOFFJNICL-IBGZPJMESA-N 450.557 2.916 0 40 JFAB CCOc1ccc(N([C@@H](CC)C(=O)NCc2cccc(CN3CCOCC3)c2)S(C)(=O)=O)cc1 224746947 UKSJWYZLHMIHNI-DEOSSOPVSA-N 489.638 2.779 0 40 JFAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 224986336 JJDKSABAFRKRDK-RBUKOAKNSA-N 475.611 2.793 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O 225224192 FXXBAAYZXJXGTE-INIZCTEOSA-N 496.427 2.687 0 40 JFAB O=C(C1CC1)N1CCc2cc(S(=O)(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)ccc21 225384668 UOADRVYQTRRRHX-UHFFFAOYSA-N 489.619 2.961 0 40 JFAB COc1ccc(OC[C@@H](C)NC(=O)CCCN(c2ccc(OC)cc2)S(C)(=O)=O)cc1 225828022 ZWVJBQDLOASKKS-QGZVFWFLSA-N 450.557 2.834 0 40 JFAB C[C@H]1CCCN(c2cc(N3CCCCCC3)nc(NC(=S)NCCN3CCOCC3)n2)C1 225904372 WIVGWGBWSKVQEG-IBGZPJMESA-N 461.680 2.712 0 40 JFAB C[C@H](C(=O)NCCCN1CCc2ccccc2C1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 260760853 BNRYRIVNVSLRSN-MRXNPFEDSA-N 451.539 2.684 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC(C)C)cc1 260779780 ZZCOBWIIDQTIFL-HXUWFJFHSA-N 459.612 2.866 0 40 JFAB CC[C@H](C)NC(=O)COc1ccc(S(=O)(=O)NCCc2ccc(OC)c(OC)c2)cc1 409198720 KFEOJXQIOFMTCO-INIZCTEOSA-N 450.557 2.518 0 40 JFAB Cn1c(=O)n(C)c2cc(/C=C3/SC(=O)N(CC(=O)Nc4ccc(F)c(F)c4F)C3=O)ccc21 409341751 FKLCMSZIRWTMBP-OVCLIPMQSA-N 476.436 2.969 0 40 JFAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)Cc2ccccc2)cc1OC 409385588 ATJXFGJCWJRLJL-UHFFFAOYSA-N 498.557 2.940 0 40 JFAB C[C@H]1Oc2ccc(C(=O)C3CCN(C(=O)[C@@H]4CCCN(C(=O)N5CCCC5)C4)CC3)cc2NC1=O 514467619 QVJQYHKEKGRTCY-YLJYHZDGSA-N 482.581 2.755 0 40 JFAB Cc1c(C(=O)Nc2cccc(S(=O)(=O)NC3=NCCC3)c2)nnn1-c1cccc2ncccc12 518742052 SVIYQLBTJIUFOV-UHFFFAOYSA-N 475.534 2.847 0 40 JFAB CSCC[C@@H](C(=O)Nc1ccc(F)c(C(=O)N(C)C)c1)n1c(O)nc2ccccc2c1=O 524732277 CMRMLNYVHKELRM-SFHVURJKSA-N 458.515 2.876 0 40 JFAB COc1ccccc1CN(C)[C@H]1[C@H](NC(=O)c2cn(C)cn2)C[C@@H](Oc2ccccc2Cl)[C@@H]1O 618017066 AVKGEFQDTMCFRU-LKDDOFHYSA-N 484.984 2.893 0 40 JFAB Cc1ccc(F)c(NC(=O)CN2CCO[C@@]3(CC=CCc4ccccc4OCCNC3=O)C2)c1 2037884998 OFLBWIAWFXNYOR-SANMLTNESA-N 467.541 2.841 0 40 JFAB CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCC[C@H](C)C3)cc2c1 6196975 MZGCCTQYOFRAMY-XWFZLUIHSA-N 452.559 2.914 0 40 JFAB NC(=O)c1nsc(C(=O)N(CCc2ccccc2)[C@H](C(=O)NC2CCCC2)c2ccco2)c1N 6551115 LPFYFMAKPMJHLZ-FQEVSTJZSA-N 481.578 2.902 0 40 JFAB CN(C[C@H](O)CO)C(=O)COc1cc2c(c3oc(=O)cc(-c4ccccc4)c13)CCC(C)(C)O2 8764465 UJILHNOKPXAHHA-KRWDZBQOSA-N 467.518 2.754 0 40 JFAB biogenic COc1ccc(N(CC(=O)NCc2ccc3c(c2)OCO3)C(=O)CCC(=O)Nc2ccccn2)cc1 8995169 BMNPNEDMLOURCN-UHFFFAOYSA-N 490.516 2.887 0 40 JFAB COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c1C 9076691 XFWGLVMKRPUOJN-INIZCTEOSA-N 476.551 2.633 0 40 JFAB NC(=O)c1ccc(NC(=O)C(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2cccs2)CCC3)cc1 9317107 LEMFDLBOEYVLKO-UHFFFAOYSA-N 484.559 2.566 0 40 JFAB COc1ccc(N2C[C@@H](NC(=O)N3CCN(c4cccc(Cl)c4)CC3)CC2=O)cc1OC 9568826 QUNGZGFAZXZVTN-KRWDZBQOSA-N 458.946 2.994 0 40 JFAB O=C(Nc1cc(C(F)(F)F)ccc1-n1cncn1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 9632091 CNBSRHUBPSGSPP-UHFFFAOYSA-N 499.446 2.698 0 40 JFAB C[C@@H](C(=O)Nc1ccccc1C(=O)NCc1cccnc1)N(c1ccccc1)S(C)(=O)=O 9668858 PETMSHCJMVFCPS-KRWDZBQOSA-N 452.536 2.805 0 40 JFAB NC(=O)c1nsc(C(=O)N(CC(=O)NCc2ccc(F)cc2)c2cccc3c2CCCC3)c1N 12467079 CIXJFWIBYRCKHW-UHFFFAOYSA-N 481.553 2.805 0 40 JFAB CNS(=O)(=O)Cc1ccccc1CNC(=O)c1ccc(OCC(=O)Nc2cccc(OC)c2)cc1 12894600 SPLFSVWSSWRNRW-UHFFFAOYSA-N 497.573 2.692 0 40 JFAB Cc1cc2oc(=O)c(CC(=O)N[C@@H]3CS(=O)(=O)C[C@H]3O)c(C)c2c2occ(-c3ccccc3)c12 12895023 JIJLVQHEGYTCGZ-RTBURBONSA-N 481.526 2.640 0 40 JFAB biogenic CCOC(=O)[C@H]1CCCN(C(=O)c2ccc(OC)c(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)c2)C1 12907674 VAGDNHYNAJGPEG-SCTDSRPQSA-N 466.600 2.777 0 40 JFAB O=C(CN(Cc1ccccc1)Cc1ccco1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 12910849 VKAXVLAXPPAOJR-UHFFFAOYSA-N 467.591 2.956 0 40 JFAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(-n4nc(C)cc4C)cc3)c2)CC1 12911253 NDBCRQYIMGFYBO-UHFFFAOYSA-N 481.578 2.594 0 40 JFAB C[C@H](Oc1ccc(Br)cc1)C(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 12924498 PFIWRPASMDMTJQ-INIZCTEOSA-N 467.385 2.891 0 40 JFAB CSCC[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N(C)Cc1ccc(C)cc1 12973605 VQHHFSDRHLZJJZ-LJQANCHMSA-N 464.609 2.825 0 40 JFAB Cc1ccc(NC(=O)[C@@H](C)NC23CC4CC(CC(C4)C2)C3)cc1S(=O)(=O)N1CCOCC1 13112390 BEUOKOYGVKRKRJ-OQOKOFKUSA-N 461.628 2.901 0 40 JFAB Cc1occc1-c1nnc(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)n1C 13114717 GBTBMCOXJXXPFI-UHFFFAOYSA-N 461.569 2.899 0 40 JFAB CC(C)CCOc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3ccc(C(N)=O)cc3)C2=O)cc1 14123123 OKVPRJIWDUEKMS-XMMPIXPASA-N 452.511 2.616 0 40 JFAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(I)cc2)cc1 16691865 UJJFWXFHXBIZQK-UHFFFAOYSA-N 474.320 2.949 0 40 JFAB Cc1cc(NS(=O)(=O)c2cccc(C(=O)O[C@@H](C(=O)N3CCOCC3)c3ccccc3)c2)no1 19624833 RXYMQWKIHPOQBP-OAQYLSRUSA-N 485.518 2.541 0 40 JFAB C[C@@H](C(=O)Nc1cccc(Br)c1)N1CCN(CC(=O)N2CCCCCC2)CC1 22929848 WTTDGIOQIQKEPR-KRWDZBQOSA-N 451.409 2.796 0 40 JFAB COCCCn1c(SCC(=O)Nc2ccc(OC)cc2)nc2cc(C(=O)OC)ccc2c1=O 24779632 NYPCJNVBDIXKLV-UHFFFAOYSA-N 471.535 2.959 0 40 JFAB CN(CC(=O)Nc1ccccc1Cl)C(=O)CN1CCCc2c(NS(C)(=O)=O)cccc21 40135389 FDSJIKUJTIQSPG-UHFFFAOYSA-N 464.975 2.561 0 40 JFAB COc1cccc(CNC(=O)Cn2c(=O)n(-c3ccc(F)cc3C)c(=O)c3sccc32)c1 57493536 URPIGUAYGHRLCP-UHFFFAOYSA-N 453.495 2.986 0 40 JFAB CCOC(=O)C1CCN(C(=O)CSc2nc3cc(C)[nH]c3c(=O)n2Cc2ccco2)CC1 67236499 KANVZBFXBLJQFJ-UHFFFAOYSA-N 458.540 2.568 0 40 JFAB C[C@@H]1CCCCN1S(=O)(=O)c1ccc2c(cnc(=O)n2CC(=O)Nc2ccc(F)cc2)c1 71772620 XSVXRBKVIHWYLO-OAHLLOKOSA-N 458.515 2.737 0 40 JFAB O=C(O)CCCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@H](c2cccs2)c2sc(=O)[nH]c2S[C@H]31 100902041 XEIVENHSMBTYFE-QAZPEZEVSA-N 476.601 2.836 0 40 JFAB CC(=O)O[C@@]12C[C@H]3[C@@H]([C@@H]1C(C)=NN2C(=O)C(=O)N1N=C(C)[C@H]2[C@@H]4[C@@H](C[C@]21OC(C)=O)C4(C)C)C3(C)C 101848021 KGCLMHWKCYITGG-ICOHCGMXSA-N 498.580 2.526 0 40 JFAB CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 222415294 LLYIPLCMGHNWAE-KRWDZBQOSA-N 466.003 2.886 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C 222921264 INIJIAJIUMZCGL-INIZCTEOSA-N 499.008 2.645 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 222985243 GEXCPINCDKFPMC-NRFANRHFSA-N 459.612 2.931 0 40 JFAB CC[C@H](NS(=O)(=O)c1ccc(OC)c(N2C(=O)CCC2=O)c1)c1ccc(OC)c(OC)c1 224733460 YPZHLZQXGVNDTO-INIZCTEOSA-N 462.524 2.795 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 225025017 WJKHUYMGGJPERF-QGZVFWFLSA-N 479.574 2.544 0 40 JFAB CC(=O)N[C@@]12CN(CC(=O)Nc3ccnn3C3CCCC3)CC[C@@H]1[C@@H](c1ccccc1)N(C)C2 257227265 FOJXIYULRKBADY-RCXJIHSJSA-N 464.614 2.820 0 40 JFAB O=C(COC(=O)CN1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)Nc1ccc(Br)c(Cl)c1 408661984 PBNIESPULORVHJ-DIRVTVSLSA-N 469.719 2.615 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccccc3OC)c(=O)n2[C@H]1c1cccs1 408866877 JVLSCMLNIUAARU-GTVARFKMSA-N 455.561 2.890 0 40 JFAB CN(C)CC(=O)N1CCO[C@](COc2ccc(Cl)cc2)(CC(=O)N(C)Cc2ccccc2)C1 585283394 FAEORHNMGWHFOS-RUZDIDTESA-N 474.001 2.927 0 40 JFAB CC1CCN(C2CCC(NC(=O)c3cc(S(=O)(=O)N4CCCCC4)cn3C)CC2)CC1 1127445058 FCSDXGOFKLMPGV-UHFFFAOYSA-N 450.649 2.973 0 40 JFAB COc1cc2c(cc1OC)CN(C(=O)CCCCCN1Cc3ccccc3C1=O)[C@@H](C(N)=O)C2 1565519863 KDYHBSFPBBWMDG-OAQYLSRUSA-N 465.550 2.659 0 40 JFAB biogenic Cc1ccnc(Oc2ccc(NC(=O)[C@@H]3C[C@H](O)CN3C(=O)Cc3ccccc3F)cc2)n1 1622476511 QRXQBSMZYVTJQJ-RXVVDRJESA-N 450.470 2.859 0 40 JFAB C[C@H]1CCCCN1C(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C 931292 CWPCRBGSJDTCMG-INIZCTEOSA-N 463.629 2.760 0 40 JFAB COc1ccc(N2C(=O)/C(=C\NCC(C)(C)N3CCOCC3)c3ccccc3C2=O)cc1OC 3419160 OKWJKROKFNCXDY-PGMHBOJBSA-N 465.550 2.932 0 40 JFAB CC(=O)c1ccc(OCCCC(=O)OCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cc1 9055097 VPZBMUVAEFTDDR-UHFFFAOYSA-N 476.551 2.789 0 40 JFAB CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1ccc2c(c1)OCO2 9263285 FHJRNFHQYIRYAS-UHFFFAOYSA-N 453.524 2.996 0 40 JFAB Cn1ccnc1SCCNC(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 9338310 QWFKNVGYHIXLCW-UHFFFAOYSA-N 458.609 2.883 0 40 JFAB O=C(NC[C@@H]1COc2ccccc2O1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 9479369 KDITZZJNCZCXPI-OAQYLSRUSA-N 470.591 2.922 0 40 JFAB COc1ccccc1N1C[C@H](C(=O)Nc2nnc(SCC(=O)N3CCC(C)CC3)s2)CC1=O 9517925 ABBSZVWIJMCIMG-OAHLLOKOSA-N 489.623 2.889 0 40 JFAB CCOc1ccc(CCNC(=O)COC(=O)CNC(=O)c2ccc(C)c(C)c2)cc1OCC 9561707 JTNPFSXAHNFOQY-UHFFFAOYSA-N 456.539 2.733 0 40 JFAB O=C(Cc1cccc2ccccc12)NCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 9723637 HPKVCTRELSUYDD-UHFFFAOYSA-N 492.022 2.747 0 40 JFAB C[C@@H](NC(=O)CSc1nnc(C[C@H]2CCS(=O)(=O)C2)n1C)c1ccc2ccccc2c1 9862112 WSPFNOJUXICMQN-HZPDHXFCSA-N 458.609 2.915 0 40 JFAB COc1ccc(NC(=O)CSc2nnc(CNC(=O)/C=C/c3ccc(OC)c(OC)c3)n2C)cc1 10127195 JTVACUYVVQGELR-WUXMJOGZSA-N 497.577 2.901 0 40 JFAB Cc1ccccc1NC(=O)CNc1cc(S(=O)(=O)N2CCOCC2)ccc1NC[C@H]1CCCO1 12549078 FRGPDNNTXYBWQK-LJQANCHMSA-N 488.610 2.657 0 40 JFAB Cc1ccc(NC(=O)CSc2nnc(C3CC3)n2Cc2ccccc2)cc1S(N)(=O)=O 12600729 ZBQBNQSIBUQDGA-UHFFFAOYSA-N 457.581 2.890 0 40 JFAB O=C(NC1CCCC1)C(=O)N(c1ccccc1F)[C@H](C(=O)NC[C@H]1CCCO1)c1ccco1 12640906 WVGLQOXBIPGWJD-UTKZUKDTSA-N 457.502 2.847 0 40 JFAB COCCCN(C(=O)c1cc(Br)ccc1Cl)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 12772480 IBCTYPACPBMPGO-UHFFFAOYSA-N 487.782 2.874 0 40 JFAB O=C(CCN1C(=O)c2ccccc2C1=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 12984559 DVGKXJGGCLMYFR-UHFFFAOYSA-N 455.536 2.876 0 40 JFAB O=C(NCC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1)c1sc2ccccc2c1Cl 13096891 LXLZCKZIQAKRIG-UHFFFAOYSA-N 492.022 2.959 0 40 JFAB COc1ccc(CCNC(=O)Cn2cnc3c(cnn3-c3cc(C)cc(C)c3)c2=O)cc1OC 13149027 SGKOFOUHRMUZCY-UHFFFAOYSA-N 461.522 2.575 0 40 JFAB CN1C(=O)[C@]23C[C@@H]4C(C)(C)[C@@]5(C[C@@]41CN2CC[C@@]3(C)O)C(=O)Nc1c5ccc2c1OC=CC(C)(C)O2 14637262 UVZZDDLIOJPDKX-ZFXPIMNVSA-N 493.604 2.796 0 40 JFAB biogenic,in-vitro COc1cc(C(=O)N2CCN(c3cccc(C)c3C)CC2)ccc1OCC(=O)N1CCOCC1 16644438 KVDOASASRRKOQT-UHFFFAOYSA-N 467.566 2.512 0 40 JFAB O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21)Nc1cccc(C(F)(F)F)c1 17155245 GIUCRFWUDONGPL-UHFFFAOYSA-N 498.417 2.993 0 40 JFAB Cc1cccc(C(=O)OCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1C 18196000 MCNNZZOZXRATPJ-UHFFFAOYSA-N 478.549 2.630 0 40 JFAB COc1cccc(C2=NS(=O)(=O)N(C)C(C(=O)Nc3cc(C)nn3-c3ccccc3)=C2)c1 20353066 IYYJZMAMJZUZIS-UHFFFAOYSA-N 451.508 2.691 0 40 JFAB Cc1ccc(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1S(=O)(=O)N1CCCCCC1 22902987 PWXVTWPHTLQOBY-UHFFFAOYSA-N 479.580 2.805 0 40 JFAB COc1ccc([C@@H](c2nnnn2C[C@@H]2CCCO2)N2CCN(C3CCCC3)CC2)cc1OC 22929024 RAUQECWNAXZBJU-REWPJTCUSA-N 456.591 2.519 0 40 JFAB COc1ccc(OC)c(-c2csc(NC(=O)COC(=O)CNC(=O)c3ccccc3OC)n2)c1 23079609 WMWPAWCKJUMAAW-UHFFFAOYSA-N 485.518 2.748 0 40 JFAB O=C(NCCNC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc2ccccc2c1)c1ccco1 24971397 PIKGMLIZHAFGCG-HSZRJFAPSA-N 491.569 2.869 0 40 JFAB CCn1c(CN2C(=O)N[C@]3(CCCCc4ccccc43)C2=O)nc2cc(S(=O)(=O)N(C)C)ccc21 32667840 GTSOIKJLMHMZEN-VWLOTQADSA-N 495.605 2.980 0 40 JFAB O=C(CN1CCN(C(=O)NCCc2cn3c(n2)CCCC3)CC1)Nc1ccccc1C(F)(F)F 32803561 WQFURAOCUBROLX-UHFFFAOYSA-N 478.519 2.747 0 40 JFAB CC[C@@H](c1nnnn1C[C@H]1CCCO1)N(CCCO)Cc1cc2c(C)cc(C)cc2[nH]c1=O 33937059 YTMFZPDRPPWYBJ-KNQAVFIVSA-N 454.575 2.646 0 40 JFAB COC(=O)c1nn(CN2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)c(C)c1Cl 62575408 IYMKZRJJJPPBKS-UHFFFAOYSA-N 489.882 2.744 0 40 JFAB COc1ccc(-c2csc3nc(C)nc(N4CCN(CC(=O)N5CCOCC5)CC4)c23)cc1OC 62734770 VWJHZNQYSCCTBJ-UHFFFAOYSA-N 497.621 2.665 0 40 JFAB COc1ccc(NC(=O)Cn2nc3c(-c4nc(-c5ccccc5)no4)cccn3c2=O)c(OC)c1 67219138 CRBCQOICEBTQKO-UHFFFAOYSA-N 472.461 2.869 0 40 JFAB C[C@@H]1CCCCN1S(=O)(=O)c1ccc2c(cnc(=O)n2CC(=O)NCc2ccc(Cl)cc2)c1 71772654 DUCUOYHKRVEQEM-MRXNPFEDSA-N 488.997 2.929 0 40 JFAB COC(=O)c1ccccc1NC(=O)CSc1nnc(CNC(=O)c2cccc(C)c2)n1C 109044917 UYLFJCFIRZTSPP-UHFFFAOYSA-N 453.524 2.571 0 40 JFAB CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 222592033 VOTPXKJXGIYHSV-NQIIRXRSSA-N 485.606 2.596 0 40 JFAB Cc1nccn1-c1ccccc1CNC(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O 222957884 SREIMHVEOPZOJV-UHFFFAOYSA-N 484.578 2.815 0 40 JFAB COc1ccc(CN(C(=O)COc2ccccc2)[C@H](Cc2ccccc2)C(=O)NCCO)cc1 223289037 IZPWSAAHEBFEHL-RUZDIDTESA-N 462.546 2.823 0 40 JFAB COc1ccccc1[C@@H](C)NC(=O)c1cc(S(=O)(=O)N2CCN(C)CC2)ccc1Cl 223446402 DGJVJCPKCDXAPC-OAHLLOKOSA-N 451.976 2.776 0 40 JFAB CC[C@@H](C(=O)NCc1cccc(CN2CCOCC2)c1)N(c1cc(C)cc(C)c1)S(C)(=O)=O 224746482 XLLVCSCRJOVMIU-DEOSSOPVSA-N 473.639 2.997 0 40 JFAB CC(C)n1c(=O)sc2cc(S(=O)(=O)NCc3cccc(CN4CCOCC4)c3)ccc21 224757002 SPBWEQPVHZPCTR-UHFFFAOYSA-N 461.609 2.955 0 40 JFAB CC[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccc(S(C)(=O)=O)cc1 225473470 GEJVVSIPZQJMMH-OAQYLSRUSA-N 464.609 2.758 0 40 JFAB O=C(NCCc1ccccc1)[C@H]1CN(C(=O)CCN2C(=O)c3ccccc3C2=O)c2ccccc2O1 225874971 OTDWUCJBUXQWQJ-XMMPIXPASA-N 483.524 2.826 0 40 JFAB CCCC[C@H](C(=O)OCC(=O)Nc1ccc(F)cc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C1=O 226413135 RFXGNCVBAWVNHX-JBWOCFENSA-N 454.498 2.919 0 40 JFAB COC(=O)[C@]1(c2ccccc2)N[C@H](c2ccc(O)cc2)[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]21 229942941 BYCNFUAPZHZIRN-DVAKJLRASA-N 486.480 2.640 0 40 JFAB NC(=O)[C@@]1(c2ccccn2)CCCN(CC(=O)Nc2ncc(Cc3ccccc3F)s2)C1 257283330 OXVKSCJPTWSCAX-QHCPKHFHSA-N 453.543 2.726 0 40 JFAB O=C(O)CN(C(=O)CN1C[C@@H](c2ccccc2F)[C@@]2(CCCCC(=O)N2)C1)c1ccccc1 257330145 XNBNPZANJONAQK-NBGIEHNGSA-N 453.514 2.772 0 40 JFAB CCS(=O)(=O)N(CC(=O)N[C@H](C)c1cc(OC)ccc1OC)c1ccc2c(c1)OCCO2 260772413 YDRBRMDKPCZREG-OAHLLOKOSA-N 464.540 2.509 0 40 JFAB COc1ccc(C)cc1NC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1 930458 IIFWWUYZIMJHFI-UHFFFAOYSA-N 479.562 2.530 0 40 JFAB CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)N2CCN(c3ncccn3)CC2)ccc1C 3603621 IAIAQRGDVYQLIE-UHFFFAOYSA-N 465.579 2.963 0 40 JFAB COc1ccc(N(CC(=O)NCCC(C)C)C(=O)Cn2nnc(-c3ccc(OC)c(OC)c3)n2)cc1 6134002 QYCQHVPKIGKNEC-UHFFFAOYSA-N 496.568 2.561 0 40 JFAB O=C(NCc1ccc(F)cc1)C(=O)NC[C@H](c1cccs1)S(=O)(=O)c1cccs1 8601418 LKLREMHJNIIZPM-MRXNPFEDSA-N 452.554 2.896 0 40 JFAB C[C@H](Sc1ncc(-c2ccc(Br)cc2)[nH]1)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1 8720227 PWPKOFBXHVZUEQ-SMDDNHRTSA-N 458.403 2.965 0 40 JFAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3ccccc3I)C2=O)cc1 8888956 LEIQNNZSELOGFJ-LJQANCHMSA-N 479.274 2.706 0 40 JFAB O=C(CNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)NC1CCCCCC1 8992641 KSAHUKFNQYXSLC-MRXNPFEDSA-N 456.008 2.696 0 40 JFAB Cc1cccc(-c2nnc(SCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)n2-c2ccccc2)c1 9126970 AKNDSWWRPCXWFL-IBGZPJMESA-N 456.593 2.980 0 40 JFAB CC(=O)c1c(C)[nH]c(C(=O)CSc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3o2)c1C 9217952 HGNLAUMULSTKEG-UHFFFAOYSA-N 477.564 2.971 0 40 JFAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CN2NS(=O)(=O)c3ccccc3C2=O)cc1 9255806 LJPOHJUJZHFLQB-QFIPXVFZSA-N 490.541 2.722 0 40 JFAB CCOC(=O)c1c(NC(=O)COC(=O)CN2C(=O)c3ccccc3C2=O)sc(C)c1CC 9464668 VKPMBEBLJHNQSB-UHFFFAOYSA-N 458.492 2.574 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCC(CCc2ccc(O)cc2)CC1 9513935 UHWFSPJPVGJNEK-UHFFFAOYSA-N 488.606 2.907 0 40 JFAB CCn1c(=O)c(C(=O)CSc2nnc(C)n2-c2cccc(C)c2)c(N)n(Cc2ccccc2)c1=O 9949059 OLSBAUNESHPUOW-UHFFFAOYSA-N 490.589 2.833 0 40 JFAB Cc1ccc(NC(=O)[C@@H](C)OC(=O)Cc2c[nH]c3ccccc23)cc1S(=O)(=O)N1CCOCC1 10634185 BUOUQCYZUHASAF-QGZVFWFLSA-N 485.562 2.610 0 40 JFAB C[C@H](OC(=O)c1cc(O)nc2ccccc12)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 11459946 BHKRQPKPPGLKFK-HNNXBMFYSA-N 469.519 2.909 0 40 JFAB CCN(Cc1ccccc1)C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 12521986 NUHOXLGNBSJNLB-UHFFFAOYSA-N 457.596 2.970 0 40 JFAB CC(C)(CC(=O)O)CC(=O)N1Cc2[nH]cnc2C[C@H]1c1nc(-c2ccc3c(c2)OCO3)no1 12530384 NZGACAFAUHWNNB-HNNXBMFYSA-N 453.455 2.705 0 40 JFAB biogenic,in-vitro CC(=O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3nnc4nc(C)cc(C)n34)cc2)cc1 12584145 IFEKVLANMQYKRS-UHFFFAOYSA-N 478.534 2.675 0 40 JFAB C[C@@H](C(=O)NC1CCCC1)N(C(=O)C[S@](=O)CC(=O)Nc1ccc(F)cc1)C1CCCC1 12709465 SNYPRKHCNLAHBP-KNTRGWTASA-N 465.591 2.731 0 40 JFAB CCCCN(C(=O)CN1CCC[C@H]1c1ccc2c(c1)OCCO2)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 13062898 HODCKZMRISSZCI-IBGZPJMESA-N 499.612 2.516 0 40 JFAB COc1ccc(S(=O)(=O)N(C)c2ccc(N3CCCC3)cc2)cc1C(=O)N1CCOCC1 13613774 LHZAXNIZDRQZMW-UHFFFAOYSA-N 459.568 2.593 0 40 JFAB NS(=O)(=O)c1ccc(CCNC(=O)c2ccc3c(c2)C[C@@H](c2ccccc2)OC3=O)cc1 14169209 VMNGDKSMBIEMGK-QFIPXVFZSA-N 450.516 2.761 0 40 JFAB O=C(CNC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)Nc1ccc(F)c(F)c1 15647594 DUWQILBJJXGHBD-UHFFFAOYSA-N 462.478 2.815 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc([C@H](C)NC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)cc1 15811881 IFXJWXNFGXTHFW-INIZCTEOSA-N 468.579 2.864 0 40 JFAB Oc1ccc(Cc2ccc(O)c(C(=S)N3CCOCC3)c2)cc1C(=S)N1CCOCC1 16384762 MPRVSYRJFXMNKP-UHFFFAOYSA-N 458.605 2.704 0 40 JFAB Brc1cccc([C@H]2N=C3NCN(CCN4CCOCC4)CN3c3nc4ccccc4n32)c1 20101446 CLONTIOIHKSBIK-NRFANRHFSA-N 496.413 2.674 0 40 JFAB O=C1C[C@@H](C(F)(F)F)N(C(=O)COC(=O)c2cc(=O)[nH]c3ccccc23)c2ccccc2N1 21331034 GTTQRXAFDBIORW-KRWDZBQOSA-N 459.380 2.991 0 40 JFAB O=S(=O)(NCCc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(Br)cc1 22227737 VEVYHZOEOGIXOF-UHFFFAOYSA-N 473.414 2.755 0 40 JFAB Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCn2ccnc2)c(C)c1 22246573 CDMNJWKXIFFYBO-QFIPXVFZSA-N 454.596 2.904 0 40 JFAB CC(C)C[C@H](C(=O)NC[C@H](c1ccc(F)cc1)N1CCOCC1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 22464743 GOCREYMDIHVSPL-KAOXLYBCSA-N 471.573 2.681 0 40 JFAB CCOc1ccc(NC(=O)CN2CCN(Cc3ccsc3)CC2)cc1S(=O)(=O)N1CCCC1 22797914 BYOKZEPODFQTRW-UHFFFAOYSA-N 492.667 2.688 0 40 JFAB COc1cccc(-c2nc(Cn3cc(S(=O)(=O)N4CCCC4)ccc3=O)cs2)c1OC 23105386 BCNYRBKMNWWHDF-UHFFFAOYSA-N 461.565 2.822 0 40 JFAB C[C@]12CCC(=O)N1[C@@H](C(=O)Nc1ccc(Cl)c(S(=O)(=O)N3CCCCC3)c1)CS2 23683966 OXJFABMGSNAUKR-BEFAXECRSA-N 458.005 2.907 0 40 JFAB CC[C@@]1(C)NC(=O)N(CC(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1=O 23865071 AUDUSXWAJVJUPK-RUZDIDTESA-N 470.520 2.919 0 40 JFAB C[C@H](NC(=O)COC(=O)CCc1ccc(S(N)(=O)=O)cc1)c1ccc(Cl)cc1Cl 24242396 YKRWXWLLWDXODQ-LBPRGKRZSA-N 459.351 2.994 0 40 JFAB COc1cc([C@H]2C(C(=O)OC(C)C)=C(C)Nc3ncnn32)cc(I)c1O 26510062 OOYPGQDTVGKBFG-AWEZNQCLSA-N 470.267 2.837 0 40 JFAB COC(=O)[C@H](c1ccc(Cl)cc1)N1CCN(C(=O)Cc2cc(OC)c(OC)c(OC)c2)CC1 31794762 WNSWCNXJQBZUKP-QFIPXVFZSA-N 476.957 2.967 0 40 JFAB O=S(=O)(Nc1nc2ccccc2n1CCN1CCOCC1)c1ccc(Br)cc1 32609619 AYHIIGVVVSMTAX-UHFFFAOYSA-N 465.373 2.932 0 40 JFAB Cc1cccc(CN2CCN(C(=O)COC(=O)[C@@H](Cc3ccccc3)NC(=O)c3ccco3)CC2)c1 32671899 GRSMFFKMUKNYHL-XMMPIXPASA-N 489.572 2.817 0 40 JFAB Cc1ccc(C(=O)N[C@@H](C(=O)OCC(=O)N2CCN(C(=O)Nc3ccccc3)CC2)C(C)C)cc1 32830152 PYRIGIAXJHQECW-HSZRJFAPSA-N 480.565 2.669 0 40 JFAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)c(OCC(=O)O)c(Cl)c3)C2=O)o1 34878480 YMISHROKBYEOGK-MLPAPPSSSA-N 469.233 2.929 0 40 JFAB CC(=O)NCC1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)NCc3ccccc3)c2)CC1 48303357 QVPGTXJLHVPHIN-UHFFFAOYSA-N 463.987 2.807 0 40 JFAB O=c1c(Cl)c(N2CCN(CCOc3ccccc3)CC2)cnn1-c1nc2ccccc2[nH]1 53517353 PNEUIYYZOVXDPB-UHFFFAOYSA-N 450.930 2.963 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)N2CCC(n3nnc4c3CCCC4)CC2)c1 58289614 IYPZEPPEJULFIH-UHFFFAOYSA-N 459.616 2.973 0 40 JFAB CCOC(=O)[C@H]1CCCN(C(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)c2cc(Cl)ccc2Cl)C1 62626331 CPIGETLWAYFRNT-KXBFYZLASA-N 498.407 2.858 0 40 JFAB COC(=O)c1ccccc1NC(=O)Cn1nc2c(-c3nc(-c4cccc(C)c4)no3)cccn2c1=O 67218820 FTHYRHGKXJDXFH-UHFFFAOYSA-N 484.472 2.947 0 40 JFAB Cn1c(CN2CCCCCC2)cc(=O)c(O)c1CN1CCN(Cc2ccc3c(c2)OCO3)CC1 79492100 LTFPDFGXOLZULY-UHFFFAOYSA-N 468.598 2.513 0 40 JFAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1CCCN1CCOCC1 223262741 SLODPFVERBVVNH-RPWUZVMVSA-N 470.687 2.756 0 40 JFAB CC[C@H](Oc1cc(C)ccc1C)C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 224476444 WEUYCFWGNHVGIW-QFIPXVFZSA-N 476.595 2.677 0 40 JFAB O=C(CCc1cccc2ccccc12)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 224490778 KUFCHVNBQZUZSF-UHFFFAOYSA-N 468.575 2.989 0 40 JFAB Cc1ccc2c(c1)O[C@H](C(=O)NCc1ccccc1CN1CCCCC1)CN2S(C)(=O)=O 224838215 SATGZZDULYAAMY-QHCPKHFHSA-N 457.596 2.824 0 40 JFAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 225125212 IIWUNBYORFITSL-MOPGFXCFSA-N 485.606 2.862 0 40 JFAB CC(C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 225696419 JNPZJGDNUBYNJI-SFHVURJKSA-N 480.030 2.945 0 40 JFAB CC(C)n1c(=O)sc2cc(S(=O)(=O)Nc3cccc(N(C)S(C)(=O)=O)c3)ccc21 225707931 DRYQFIVHJQJWKQ-UHFFFAOYSA-N 455.583 2.841 0 40 JFAB CC(C)CSc1nnc(NC(=O)[C@@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)s1 225871525 LUSHDKFKHLPKGO-GFCCVEGCSA-N 472.614 2.851 0 40 JFAB CC(C)(C)NC(=O)[C@@H]1N(c2cccnc2)C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3)[C@@]3(C)C=C[C@]21O3 245229680 CXXRAQWRKZUDLF-DDLMJQNMSA-N 460.534 2.680 0 40 JFAB COc1cc(/C=c2\sc3ncnn3c2=O)ccc1OCC(=O)Nc1ccccc1C(F)(F)F 256055606 MXCUTEFILQTCTL-MFOYZWKCSA-N 476.436 2.744 0 40 JFAB CC(C)c1nc2ccccc2n1CCCC(=O)N1C[C@@H](O)[C@H](n2ccc3c(C(N)=O)ccnc32)C1 257206393 BDERXDFHOIEOER-FGZHOGPDSA-N 474.565 2.833 0 40 JFAB C[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1)c1ccc(S(C)(=O)=O)cc1 260939070 QDNVCILTQHUNII-KNQAVFIVSA-N 492.663 2.942 0 40 JFAB COc1ccc(N(CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)S(C)(=O)=O)cc1 408619849 NZBZQTYLLOOKKT-UHFFFAOYSA-N 471.501 2.829 0 40 JFAB O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2)C1)Nc1ccc(Br)cc1 408654049 JGSNRIZQDQRNSM-CYBMUJFWSA-N 494.729 2.778 0 40 JFAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)N1CCC[C@H](c2nc3ccccc3o2)C1 585163699 WJUJDAYSKSRXFW-DLBZAZTESA-N 478.596 2.569 0 40 JFAB CN(CCCC[C@H]1C(=O)N(C)CCCCCOc2ccccc2C(=O)N1C)C(=O)Cn1ccnc1 643559508 MMFUYFMELGPJPJ-QFIPXVFZSA-N 483.613 2.674 0 40 JFAB CC(=O)N1CC[C@@H]2CC[C@H](CN(C(=O)c3cn(C)nn3)Cc3ccccc31)N2Cc1ccccn1 643567619 MCYIRZNNQPKVRD-XZOQPEGZSA-N 473.581 2.642 0 40 JFAB Cc1cc2cc3c(cc2n2c(SCC(=O)Nc4ccc(S(=O)(=O)N(C)C)cc4)nnc12)OCO3 887079 DVDQZAXAFWIUNI-UHFFFAOYSA-N 499.574 2.901 0 40 JFAB CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)[C@@H](C)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 2139633 PSMKLWAWNWTCCN-ZACQAIPSSA-N 478.549 2.961 0 40 JFAB biogenic COCCn1c(SCC(=O)NC(=O)NC(C)(C)C)nc2sc3c(c2c1=O)CCCC3 3293899 ZKAPARCRWJIOEO-UHFFFAOYSA-N 452.602 2.700 0 40 JFAB COc1ccccc1NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1 3312698 GFGYWDOFKZKMGM-UHFFFAOYSA-N 452.536 2.853 0 40 JFAB CCNC(=O)NC(=O)[C@@H](C)Sc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2 3521787 MZZJMFTUHGLYNI-CQSZACIVSA-N 454.556 2.587 0 40 JFAB COc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC(C)(C)C)c2ccc(O)cc2)c1 6074987 GYFHPZVXADLFQI-IBGZPJMESA-N 497.577 2.841 0 40 JFAB O=C(N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2CCc1ccccc1)c1ccc(Cl)cc1 8584790 XRLJGKBHWQIYSJ-NRFANRHFSA-N 492.841 2.572 0 40 JFAB CC(C)[C@@H](c1nnnn1Cc1ccccc1)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 8586211 RDSGOKFDFSFIQW-DEOSSOPVSA-N 490.564 2.873 0 40 JFAB CN(Cc1ccc2c(c1)OCCO2)C(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 8719072 FCLKQBHUWJCVSP-UHFFFAOYSA-N 471.513 2.912 0 40 JFAB CCOc1ccc(NC(=O)CSc2nc(-c3ccncc3)n[nH]2)cc1S(=O)(=O)N1CCCC1 9219119 ULZPNEPVSMNGPE-UHFFFAOYSA-N 488.595 2.781 0 40 JFAB CCn1c(CCNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)N1CCOCC1 9327955 KCXCHGLEQKOTIO-UHFFFAOYSA-N 472.398 2.528 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1)c1ccc2c(c1)OCO2 9391651 PTDTVDVLSQRQNJ-FUHWJXTLSA-N 493.541 2.637 0 40 JFAB Cc1nc2n(n1)-c1nnc(SCC(=O)N3CCOCC3)n1-c1sc3c(c1-2)[C@H](C)CCC3 9479925 TYHLQYCQCJBODD-LLVKDONJSA-N 457.585 2.589 0 40 JFAB CCOC(=O)c1ccc(NC(=O)CSc2nc(=O)n(CCN(CC)CC)c3c2CCC3)cc1 9745559 YWSUISUNGSTBLD-UHFFFAOYSA-N 472.611 2.981 0 40 JFAB CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1OS(=O)(=O)c1ccc(OC)c(C)c1 9761613 HTRGPWPMHWWXAE-UHFFFAOYSA-N 458.492 2.802 0 40 JFAB Cc1ccc(-c2csc3ncn(CC(=O)N4CCN(c5ncccn5)CC4)c(=O)c23)cc1C 9836720 XNADRDJICHYHCM-UHFFFAOYSA-N 460.563 2.881 0 40 JFAB O=C(Cn1cnc2c(cnn2-c2ccccc2)c1=O)N1CCC[C@H]1c1ccc2c(c1)OCCO2 9873569 DLLFJQNVPGVHGK-FQEVSTJZSA-N 457.490 2.717 0 40 JFAB Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)O[C@H](C(=O)c2ccccc2)c2ccccc2)cc1 10040269 BTCIESMBINSAHA-VWLOTQADSA-N 480.542 2.557 0 40 JFAB COCCCn1cc(C(=O)N2CCN(C(=O)C3CCCC3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 11666221 GEWVEYXYXNBOCB-UHFFFAOYSA-N 491.592 2.650 0 40 JFAB CC1CCN([C@H](CNS(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2)c2ccccc2)CC1 11998424 DTLUIAMHHIFOMP-JOCHJYFZSA-N 491.635 2.505 0 40 JFAB COc1cc(Br)c(CC(=O)NCc2ccc(N3CCOCC3)nc2)cc1OC 12224976 SMFOGHDKSCOCCT-UHFFFAOYSA-N 450.333 2.557 0 40 JFAB CCN(CC(=O)Nc1cccc(OC)c1)C(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1 12751488 CGMHUCUQZWHJLZ-UHFFFAOYSA-N 477.558 2.722 0 40 JFAB O=C(Nc1ccc(Br)c(C(F)(F)F)c1)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 12782208 OMBMYFIIHVMGAC-SNVBAGLBSA-N 482.278 2.572 0 40 JFAB Cc1cc(C)n2c(CNC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCCCCC4)c3)nnc2n1 12796263 GGAZUNIBKHLMNY-UHFFFAOYSA-N 476.990 2.889 0 40 JFAB COc1ccccc1C(=O)Nc1ccc(OC(=O)C2=NN(c3ccccc3)[C@@H](C(N)=O)C2)cc1 12947604 HEIMYVBKABJHKG-OAQYLSRUSA-N 458.474 2.973 0 40 JFAB COc1ccc(CC(=O)O[C@@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1OC 13145937 YABVPMHLGZLSCD-INIZCTEOSA-N 453.495 2.615 0 40 JFAB CCCCn1c(N)c(N(C(=O)CN2CCC([C@H](O)c3ccccc3)CC2)C2CCCC2)c(=O)[nH]c1=O 14246066 SYYDTVSOBYATFE-XMMPIXPASA-N 497.640 2.640 0 40 JFAB O=C(NC1CCN(C(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)CC1)c1ccccc1 14247550 KDOILVOATOTIGR-UHFFFAOYSA-N 467.547 2.793 0 40 JFAB O=S(=O)(NC[C@H](NNS(=O)(=O)c1ccccc1)c1ccccc1)c1ccc(Cl)cc1 16758549 NNAOUALLCCYASS-FQEVSTJZSA-N 465.984 2.843 0 40 JFAB COc1ccc([C@H](C)NC(=O)COc2ccc(S(=O)(=O)NCC(C)C)cc2)cc1OC 20019446 LLGJCUURUUBYNO-INIZCTEOSA-N 450.557 2.894 0 40 JFAB COc1ccc([C@H](c2nnnn2C[C@H]2CCCO2)N2CCN(Cc3ccccc3)CC2)c(OC)c1 22928993 XUWLABZHTDDFAM-RCZVLFRGSA-N 478.597 2.777 0 40 JFAB CNC(=O)c1cc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)ccc1OC 26111929 NTUXFWIDERASTD-UHFFFAOYSA-N 457.474 2.585 0 40 JFAB CCOc1ccc(N[C@@H](C)C(=O)c2[nH]c(C)c(C(=O)OC)c2C)cc1S(=O)(=O)N(C)C 28853332 KGLOXEJFMHKFMZ-AWEZNQCLSA-N 451.545 2.750 0 40 JFAB CC[C@@H](C)NC(=O)CN1CCN(S(=O)(=O)c2c(Cl)cc(Br)cc2Cl)CC1 30008718 UWAGFVRMUGFJOJ-LLVKDONJSA-N 487.247 2.977 0 40 JFAB CCN1CCN([C@@H](C(=O)O)c2c[nH]c3cc(NC(=O)[C@@H]4CC=CC[C@@H]4C(=O)O)ccc23)CC1 36365956 DVWWEPMISUZXGE-LVCYWYKZSA-N 454.527 2.537 0 40 JFAB CS(=O)(=O)N1C[C@@H](C(=O)NCc2ccc(CN3CCCC3)cc2)Oc2ccc(Cl)cc21 38831874 DYFDDFHVVGBPOE-NRFANRHFSA-N 463.987 2.779 0 40 JFAB COC(=O)c1ccc2c(=O)n(C)c(SCc3c(OC)c(OC)c(OC)c4c3C(=O)OC4)nc2c1 41107770 SEHUNANPPSWNAV-UHFFFAOYSA-N 486.502 2.709 0 40 JFAB CC1(C)S[C@H]2c3ccccc3C(=O)N2[C@H]1C(=O)NCCC(=O)Nc1ccc2c(c1)OCCO2 43732624 PRYNDOBWAAJBIE-REWPJTCUSA-N 467.547 2.951 0 40 JFAB COC(=O)c1c(NC(=O)[C@H](C)N(c2ccc(OC)cc2)S(C)(=O)=O)sc2c1CCC2 44859823 ZJHHXRUEFXHFGY-LBPRGKRZSA-N 452.554 2.825 0 40 JFAB COc1ccc(CNC(=O)[C@H](C)N(c2cc(Cl)ccc2OC)S(C)(=O)=O)cc1OC 44904017 QSEYKJUWNUIULK-ZDUSSCGKSA-N 456.948 2.837 0 40 JFAB O=C(NCc1cccs1)C(=O)NC[C@H](c1ccco1)N1CCN(c2ccccc2F)CC1 56945790 FJOJFALLDXBTOR-HXUWFJFHSA-N 456.543 2.776 0 40 JFAB CCOC(=O)[C@@H]1CCCN(C(=O)CN(C)C(=O)[C@H]2CCCN2C(=O)c2cc(Cl)ccc2Cl)C1 62626335 CPIGETLWAYFRNT-DNVCBOLYSA-N 498.407 2.858 0 40 JFAB CCOC(=O)N1CCN(C(=O)Cn2c3c(c4ccccc42)CCn2c-3nc3ccccc3c2=O)CC1 95613838 CVXHOGUIWSGREC-UHFFFAOYSA-N 485.544 2.875 0 40 JFAB biogenic COc1ccc(OC)c(CCN2CC(=O)N(c3ccc(C)c(Cl)c3)[C@@H]3CS(=O)(=O)C[C@@H]32)c1 97742282 WHHFIVXXZRZUTF-LEWJYISDSA-N 478.998 2.723 0 40 JFAB CCOc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C)C(=O)NC)S(C)(=O)=O 222553274 MSXZNFBHTJVWAE-INIZCTEOSA-N 482.002 2.668 0 40 JFAB CCOC(=O)c1ccccc1NC(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O 223168931 FCPUFLIJBVHYKW-UHFFFAOYSA-N 462.524 2.819 0 40 JFAB COc1ccc(S(=O)(=O)NCc2cccc(CN3CCOCC3)c2)cc1Br 224724134 OESWEMUCPLZXBW-UHFFFAOYSA-N 455.374 2.768 0 40 JFAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(C)(=O)=O 225178220 NCJLXVCOBZBCBA-GOSISDBHSA-N 463.575 2.925 0 40 JFAB COc1cccc(-c2noc(CNC(=O)C3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)n2)c1 225483307 BGMNGBXMULCFHD-UHFFFAOYSA-N 470.551 2.771 0 40 JFAB O=C(COc1ccccc1)N1CCC([C@@H]2CCCCN2C(=O)CN2C(=O)NC3(CCCC3)C2=O)CC1 257330026 XMLVFGBIBLWLLN-QFIPXVFZSA-N 496.608 2.550 0 40 JFAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 408672733 ZRULNNGWDTXJAD-SIPRGPJJSA-N 470.522 2.545 0 40 JFAB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3ccc4c(c3)OCCO4)c2=O)=N1 409038952 PXZXCGFEQLRILF-VOSMRYOYSA-N 462.527 2.570 0 40 JFAB COC1CCN(C2(CN[C@H](C)C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)CCCC2)CC1 594050266 OYILLBFMTYIJCQ-LJQANCHMSA-N 469.630 2.825 0 40 JFAB C[C@@]12C[C@@H](c3ccccc3O1)[C@H](C(N)=O)C(=O)N2CCCNC(=O)c1nc2ccccc2s1 604418746 WERGXINKJDUFJL-BQMFCVJUSA-N 464.547 2.642 0 40 JFAB Cc1nc(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@@H](C(C)C)NC(=O)C2)co1 643559560 YMJATPOTNSFHJM-SFHVURJKSA-N 476.961 2.822 0 40 JFAB OC[C@H](O)CN1CCOC[C@@H](Cc2ccnc(Nc3ncc(-c4ccc(F)cc4)s3)c2)C1 2037849915 LVMXATCEFNJVJN-FXAWDEMLSA-N 458.559 2.932 0 40 JFAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1cccnc1)C(=S)NC[C@H]1CCCO1)OCCO3 891124 OMZDBNBPESXUEN-LJQANCHMSA-N 466.563 2.750 0 40 JFAB COc1ccccc1-c1nnc(SCC(=O)Nc2cc(Cl)ccc2-n2cncn2)n1N 8748335 ZZUNXHXXLMQNLZ-UHFFFAOYSA-N 456.919 2.632 0 40 JFAB COc1ccc(CCN2C(=O)NC(=O)[C@@]3(Cc4cccc(F)c4N4CCC[C@@H]43)C2=O)cc1OC 9130772 AKGILMZUZPSIHG-NLFFAJNJSA-N 467.497 2.675 0 40 JFAB C[C@H](OC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)Nc1cccc(Cl)c1 9440497 RJEPEBUUEMXWPG-AWEZNQCLSA-N 452.916 2.545 0 40 JFAB CNC(=O)[C@H]1CN(C(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)c2ccccc2O1 9494900 LJXLDAQDHHXSCP-JOCHJYFZSA-N 454.486 2.599 0 40 JFAB Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2c(C)nc3scc(C)n3c2=O)CC1 9561372 TUNKEGRABHXQAH-UHFFFAOYSA-N 452.989 2.846 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N(C)CCOc1ccc(Cl)cc1 9637873 NUUXUVWQRIYOPT-UHFFFAOYSA-N 468.959 2.521 0 40 JFAB Cc1ccc(S(=O)(=O)n2ccn(CC(=O)Nc3ccc(Br)cc3)c2=O)cc1 9660480 JLVSIWNYNWQLLQ-UHFFFAOYSA-N 450.314 2.596 0 40 JFAB O=C(C[C@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)NCc2ccccn2)c1 9671224 OWOQMCSFGDHAOD-LJQANCHMSA-N 451.552 2.824 0 40 JFAB O=C(Cn1c(-c2cscn2)nc2ccccc21)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 9715341 CRZOVVUJZRTLCG-UHFFFAOYSA-N 485.566 2.832 0 40 JFAB COC(=O)[C@@H](CC(C)C)NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 10641694 LNNMPQUQUGBEHX-OAQYLSRUSA-N 450.601 2.670 0 40 JFAB Cc1[nH]c(C(=O)NCc2ccc(S(=O)(=O)N3CCCC3)s2)c(C)c1C(=O)OC(C)C 10775641 SLOMCVWDUCGPLM-UHFFFAOYSA-N 453.586 2.973 0 40 JFAB Nn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cccc(C(=O)NC2CC2)c1 11593739 CPWIQNAWTFOBPD-UHFFFAOYSA-N 472.958 2.847 0 40 JFAB C[C@H](Oc1ccc2c3c(c(=O)oc2c1)CCCC3)C(=O)NCC(=O)N1CC[C@@]2(O)CCCC[C@@H]2C1 11867057 KQQXTKGPLZUWRC-WNGDZKDKSA-N 482.577 2.709 0 40 JFAB biogenic CC(=O)Nc1cccc(NC(=O)CSc2ncc(C(=O)Nc3ccc(F)cc3)c(=O)n2C)c1 12236817 ZTNIXQBNGMXZEX-UHFFFAOYSA-N 469.498 2.861 0 40 JFAB C[C@@H](OC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)C(=O)NC(=O)NC1CCCCC1 12528788 VKIUJYUZFPLHKG-OAHLLOKOSA-N 454.527 2.827 0 40 JFAB Cn1c(CCC(=O)NCCC2=CCCCC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 12556641 NHHZMDLWEAMQJC-UHFFFAOYSA-N 460.600 2.534 0 40 JFAB CC[C@@]1(c2ccccc2)NC(=O)N(CN2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)C1=O 12694599 VLGWBWXYXDXLHG-VWLOTQADSA-N 464.522 2.881 0 40 JFAB O=C(CCc1nc(-c2ccc(Cl)cc2)no1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 12884228 OECDHQAVGXSWHB-FQEVSTJZSA-N 482.924 2.833 0 40 JFAB CCOC(=O)[C@@H]1CCCN(C(=O)c2ccc(OC)c(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)c2)C1 12907679 VAGDNHYNAJGPEG-ZHALLVOQSA-N 466.600 2.777 0 40 JFAB CC(C)CN(C(=O)COC(=O)c1ccc(Cl)s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 13000233 HOWQKLTZPUAOHK-UHFFFAOYSA-N 490.969 2.728 0 40 JFAB O=C(c1nn(-c2ccccc2)c(=O)c2ccccc12)N1CCN(S(=O)(=O)c2ccccc2)CC1 13015919 AEIOZUHNXKXARR-UHFFFAOYSA-N 474.542 2.532 0 40 JFAB COCCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NCc1ccco1)c1ccccc1C 13502463 ZYUHFUNWXGDTRY-XMMPIXPASA-N 461.522 2.865 0 40 JFAB COc1ccc([C@@H](c2nnnn2C[C@H]2CCCO2)N2CCN(c3ccccc3)CC2)cc1OC 13504493 YJPBRNWFTRFFRD-QPPBQGQZSA-N 464.570 2.781 0 40 JFAB Cc1ccc(C(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1S(=O)(=O)N1CCCCC1 13858205 FGXZUUPATGYKRK-UHFFFAOYSA-N 465.597 2.818 0 40 JFAB C[C@@H](NC(=O)CSc1nc(C2CC2)n(-c2ccccc2)n1)c1ccc(S(N)(=O)=O)cc1 14140335 WHTIAWMIHHPTNK-CQSZACIVSA-N 457.581 2.762 0 40 JFAB COc1cccc(-c2nnc(SCc3cccc(S(=O)(=O)N4CCOCC4)c3)n2C)c1 14198047 HLCPHQLMVMLTHS-UHFFFAOYSA-N 460.581 2.804 0 40 JFAB Cc1nc2cc(NC(=O)CSc3nnc(CN(c4ccccc4)S(C)(=O)=O)n3C)ccc2[nH]1 15019741 BVRHPSOAZQVZEG-UHFFFAOYSA-N 485.595 2.697 0 40 JFAB O=C(Nc1cccc(C(F)(F)F)c1)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc12 16050852 TUMMXBINJXRQIC-UHFFFAOYSA-N 481.452 2.820 0 40 JFAB CCOC(=O)N1CCC(NC(=O)CCc2csc(NS(=O)(=O)c3ccc(F)cc3)n2)CC1 16848456 JPPJEPHWXQZNEO-UHFFFAOYSA-N 484.575 2.753 0 40 JFAB COc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)c2ccc(Cl)cc2)cc1 16955052 HYQIRENPMYMLKT-UHFFFAOYSA-N 483.937 2.872 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(CN4CCOCC4)cc3)CC2)cc1 17805789 RSHKOLJGPHLKRZ-UHFFFAOYSA-N 471.623 2.544 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3ccc(F)cc3)CC2)NC(=O)N[C@@H]1c1ccc(OC)cc1 18708867 ILBNYDAHHJPHDF-HSZRJFAPSA-N 468.529 2.828 0 40 JFAB COc1ccc(-c2noc(CCCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n2)cc1 19816424 DYOZCMFMFHXSTJ-UHFFFAOYSA-N 486.550 2.728 0 40 JFAB CCc1ccc(NC(=O)CN(C(=O)N2CCN(C)CC2)S(=O)(=O)c2ccc(C)cc2)cc1 22996668 CCYZWUILTARJMO-UHFFFAOYSA-N 458.584 2.554 0 40 JFAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)Nc1ccc(OC)c(Cl)c1 23485822 WAXLBTVNXYEZOL-UHFFFAOYSA-N 494.928 2.724 0 40 JFAB COc1ccc(CN2CCN(C(=O)[C@H]3CCCCN3S(=O)(=O)c3ccccc3)CC2)cc1F 23737764 YMZLVPKCWFQYBV-JOCHJYFZSA-N 475.586 2.722 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2cc(NS(C)(=O)=O)ccc2Cl)cc1 30859657 OFLBKYXHHLSCBP-UHFFFAOYSA-N 459.977 2.994 0 40 JFAB O=c1c(Cl)c(Cl)cnn1-c1ccc(S(=O)(=O)NCCc2ccc3c(c2)OCCO3)cc1 32755455 PLEHKOZQAPFXNG-UHFFFAOYSA-N 482.345 2.832 0 40 JFAB CCOC(=O)CNC(=O)[C@H]1CCCN(c2nc3c(-c4ccc(C)cc4)csc3c(=O)[nH]2)C1 49421307 MPIDEJLDSQHIFM-INIZCTEOSA-N 454.552 2.856 0 40 JFAB COc1ccc(OC)c(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5c4ccc(C)c5C)[C@@H]3C2=O)c1 61997606 DNDQAQWBBUWGSB-PNOLHXSVSA-N 461.518 2.752 0 40 JFAB biogenic Nc1ncnc2c1ncn2CCCOC(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1 62566500 RDBDMGKHIQYXII-DHZHZOJOSA-N 484.582 2.620 0 40 JFAB Cn1cc(C(=O)N2CCCCCC2)c(S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)n1 67337724 DSIYKXZRJUTZPN-UHFFFAOYSA-N 466.007 2.601 0 40 JFAB CN(Cc1nccn1CC(F)(F)F)C(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)s1 69515788 VWQMCBFAQGQWSE-UHFFFAOYSA-N 464.535 2.883 0 40 JFAB Cc1cc(C)n(-c2cc(N3CCC[C@@H](C(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)C3)ncn2)n1 70656077 DCJFFKGKZHNTGD-HXUWFJFHSA-N 486.580 2.932 0 40 JFAB COc1cc2c3cnn(CN4CCN(c5ccc(F)cc5)CC4)c(=O)c3n(C)c2cc1OC 79490683 KBRFLOCJATWPTJ-UHFFFAOYSA-N 451.502 2.824 0 40 JFAB O=C(NCc1ccc2c(c1)OCO2)[C@@H]1[C@@H]2C=C[C@]3(CN(CCc4c[nH]c5ccccc45)C(=O)[C@@H]13)O2 100786448 XOIDTMNRQYNEIR-UCXAEWMPSA-N 471.513 2.538 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 223232957 WCBMFYLIOWZHOR-IBGZPJMESA-N 469.966 2.653 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O 223532244 XTMQTOZNUFQFDQ-GOSISDBHSA-N 489.594 2.515 0 40 JFAB CSc1nnc(NC(=O)[C@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)s1 223750504 JTQZTZSECJWJPD-MRXNPFEDSA-N 462.578 2.996 0 40 JFAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C 224664222 MAVABRULCCOVGB-QGZVFWFLSA-N 496.580 2.520 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 224753791 DYBBKJKUIJEKMP-IBGZPJMESA-N 475.611 2.713 0 40 JFAB COc1ccc(CCN2C(=O)[C@H](CCC(=O)NC[C@@H]3CCCN4CCCC[C@@H]34)N=C2O)cc1 252523060 BTHXAPUXVRAWKI-BVSLBCMMSA-N 456.587 2.523 0 40 JFAB Cc1cc(NC(=O)CN2CCCC[C@@H]2c2nc(N(C)C)ncc2-c2cccc(C(N)=O)c2)nn1C 257308445 TWSDXSSUOZTGOL-HXUWFJFHSA-N 476.585 2.516 0 40 JFAB O=C(NC1CCCC1)C1=NO[C@@]2(C1)CN(c1ncc(F)cn1)CC[C@@H]2NCc1ccccc1 306133723 MTVCURWSBRMNDX-URXFXBBRSA-N 452.534 2.558 0 40 JFAB CN(C)CC(=O)N1CCC2(CC1)COc1ccc(N(C)c3ccccc3)cc1S(=O)(=O)N(C)C2 306136753 QCMQCUJTNBDXNT-UHFFFAOYSA-N 486.638 2.638 0 40 JFAB COc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCc4ccco4)CC3=O)cc2)cc1 408616065 VJVNHTKWGSBKIS-QGZVFWFLSA-N 463.490 2.975 0 40 JFAB Cc1c(Cl)cccc1NC(=O)COc1ccc(N2C[C@H](C(=O)NC[C@@H](C)O)CC2=O)cc1 408616469 ZCFYHXSWAIAEIR-GDBMZVCRSA-N 459.930 2.516 0 40 JFAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)ccc1OCC(N)=O 409216657 NKAAGGMFLRRXRO-ODLFYWEKSA-N 485.518 2.633 0 40 JFAB C[C@H]1CCCC[C@@H]1NC(=O)Cn1c(=O)/c(=C/c2ccc3c(c2)OCO3)s/c1=C/C(=O)C(C)(C)C 585145803 OQKLERZHFDDYBA-NDRWUHLHSA-N 484.618 2.558 0 40 JFAB COc1ccc(C(=O)N2C[C@@H]3COCCN3C3(C2)CN(C(=O)c2ccc(C(F)(F)F)cc2)C3)cc1 604381846 RKXWEUOFRPVYLN-HXUWFJFHSA-N 489.494 2.765 0 40 JFAB biogenic,in-vitro CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3ccc4nn[nH]c4c3)CCO2)C1=O 643556408 LPBRXADWPNEHTQ-SANMLTNESA-N 477.565 2.823 0 40 JFAB Nc1cccc(C(=O)N2CCCCC3(CO)CCN(CC3)C(=O)c3ccccc3OCC2)n1 643575286 OIJAECVCZBKIFI-UHFFFAOYSA-N 452.555 2.584 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC 997619 JKXGENOHXAOETO-VLOXRPPESA-N 464.543 2.816 0 40 JFAB Cc1c(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)sc2nc3n(c(=O)c12)CCCCC3 2617857 FDEMLXAFJTWNQD-UHFFFAOYSA-N 486.619 2.640 0 40 JFAB CCc1cccc(C)c1NC(=O)COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 3347384 AJIYWMKWCWFKBB-UHFFFAOYSA-N 464.515 2.513 0 40 JFAB CCn1c(SCC(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)nc2ccccc2c1=O 3446743 BWJUGWKVFVQGGW-GOSISDBHSA-N 471.604 2.724 0 40 JFAB CN(C)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)NCCc1ccccc1 6198575 ASPAGNCXRFVEGF-UHFFFAOYSA-N 452.580 2.738 0 40 JFAB CCOC(=O)c1c(NC(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)sc(C)c1C 8882019 YHULSIKMHPOFOS-UHFFFAOYSA-N 457.508 2.893 0 40 JFAB CCC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)C1=O 8942178 JRROOROIVNRKQH-JOCHJYFZSA-N 492.985 2.776 0 40 JFAB Cc1cccc2c(=O)n(CC(=O)Nc3ccc(Cl)c(S(=O)(=O)N4CCCC4)c3)cnc12 8982995 HEAIJVHFDCGEHM-UHFFFAOYSA-N 460.943 2.782 0 40 JFAB Cc1ccc(NC(=O)CN(C)Cc2nc3ccccc3s2)cc1S(=O)(=O)N1CCOCC1 9536369 UJPOFYACOBKXLG-UHFFFAOYSA-N 474.608 2.696 0 40 JFAB CN(CC(=O)Nc1ccc(F)cc1)C(=O)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1 9579347 IVQSGGZEDKESBS-UHFFFAOYSA-N 499.520 2.744 0 40 JFAB O=C(Cn1cnc2cc(-c3ccc(Cl)cc3)sc2c1=O)N1CCN(c2ncccn2)CC1 9594147 BEZMLMOQWXGTHI-UHFFFAOYSA-N 466.954 2.917 0 40 JFAB Cc1ccc(-n2c(SCC(=O)N[C@@H]3CCS(=O)(=O)C3)nnc2-c2ccccc2)cc1C 9612473 CMPZOVSUOBDTQP-GOSISDBHSA-N 456.593 2.947 0 40 JFAB CCN(C(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1F)[C@H]1CCS(=O)(=O)C1 9662178 NHICSWKLDPBDQI-INIZCTEOSA-N 475.571 2.596 0 40 JFAB COC(=O)Cn1c(=O)c2c(nc3n(-c4cccc(Cl)c4C)c(-c4ccccc4)cn23)n(C)c1=O 9713385 UFELQASOPIATLH-UHFFFAOYSA-N 477.908 2.940 0 40 JFAB CCc1nn2c(=O)cc(CSc3nnc(N4CCOCC4)n3-c3cccc(F)c3)nc2s1 9847304 ZELXJJDSBNXEGS-UHFFFAOYSA-N 473.559 2.562 0 40 JFAB COc1ccc(NC(=O)c2ccccc2NC(=O)COC(=O)c2ccc(-n3cnnn3)cc2)cc1 9963443 HFMIHVAZISTWTK-UHFFFAOYSA-N 472.461 2.719 0 40 JFAB COc1ccc(C)cc1S(=O)(=O)N1CCCc2cc(S(=O)(=O)N3CCCC3)ccc21 10119281 CEPCZEYJSUBXKP-UHFFFAOYSA-N 450.582 2.930 0 40 JFAB COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)c3csc4c3CCCC4)CC2)c1 10442577 JSKZFGPVOFPFAB-UHFFFAOYSA-N 450.582 2.791 0 40 JFAB COc1ccc2c(c1)CCN(S(=O)(=O)CCNC(=O)COc1ccc(Cl)cc1Cl)C2 10705161 GLLVIOCUKUBEMA-UHFFFAOYSA-N 473.378 2.885 0 40 JFAB C[C@@H](NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)c1ccc(S(C)(=O)=O)cc1 10966710 GKBZQUTXKXHXKZ-CQSZACIVSA-N 452.488 2.970 0 40 JFAB O=C(CCN1C(=O)COc2ccccc21)Nc1cccc(S(=O)(=O)NCc2ccco2)c1 11358048 MXMRDCBCGNPJJU-UHFFFAOYSA-N 455.492 2.512 0 40 JFAB COc1ccc(S(=O)(=O)[C@@H](CNC(=O)CCN2C(=O)c3ccccc3C2=O)c2ccco2)cc1 11903906 HFGCHHAEGDOXJM-NRFANRHFSA-N 482.514 2.606 0 40 JFAB COc1ccccc1[C@H](CNC(=O)c1cccc(N2C(=O)CCS2(=O)=O)c1)N1CCCCC1 11998680 JXGVYPSRBALKHB-NRFANRHFSA-N 471.579 2.719 0 40 JFAB C[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)C(=O)NC1CCCCC1 12389689 HLVZEENDEHEVHG-JKSUJKDBSA-N 456.008 2.694 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(O)c(C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)c1 12620791 GIDWPXBHNJVHFY-UHFFFAOYSA-N 464.584 2.665 0 40 JFAB COc1ccc(NC(=O)CSc2nnnn2C2CCCC2)cc1S(=O)(=O)N1CCCCC1 12677270 WFTKNPPHKHOQEX-UHFFFAOYSA-N 480.616 2.702 0 40 JFAB C[C@@H](Sc1nnc(COc2ccc(F)cc2)o1)C(=O)Nc1cccc(S(N)(=O)=O)c1 12750650 CMAQSNHGWIKSDL-LLVKDONJSA-N 452.489 2.554 0 40 JFAB CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)c2cc(Cl)ccn2)c(=O)[nH]c1=O 13108606 FDOKCOSXYJZCHT-UHFFFAOYSA-N 457.918 2.823 0 40 JFAB Cc1ccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1 13109939 PBTABGSEXFRWJV-JOCHJYFZSA-N 482.581 2.932 0 40 JFAB CC(=O)N[C@@H](Cc1ccc(C(C)C)cc1)C(=O)NC1CCN(c2c3c(nc4ncnn24)CCC3)CC1 13565738 JTPQTLAYXWGIGK-DEOSSOPVSA-N 489.624 2.569 0 40 JFAB CCn1cc(C(=O)N[C@@H](C)C(=O)N[C@@H](C)CCc2ccco2)c(=O)c2cc3c(cc21)OCO3 13630028 OEBBUJKAYJWYRE-GJZGRUSLSA-N 453.495 2.599 0 40 JFAB COc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@@H]6C=C[C@@H](C6)[C@@H]5C4=O)c3)CC2=O)cc1 13856987 JKPKOMYUURAMBY-JTBVBZOFSA-N 472.497 2.965 0 40 JFAB Cc1cc(NC(=O)[C@@H](C)SCC(=O)OCC(=O)N2c3ccccc3NC(=O)C23CCCC3)no1 14184852 WJYPQYBNUAGKMG-OAHLLOKOSA-N 486.550 2.885 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCN(CN3C(=O)N[C@@](C)(CCc4ccccc4)C3=O)CC2)cc1 14245712 SBAFVDWZQXMGFU-VWLOTQADSA-N 484.622 2.592 0 40 JFAB COc1cc(OC)c(OC)cc1CNC(=O)CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1 16422535 OOPOFTZJZDUPLX-UHFFFAOYSA-N 482.503 2.955 0 40 JFAB CCCCOc1ccc(C(=O)N2CCN(c3ccc(N4CCN(CC)CC4)nn3)CC2)cc1 16689905 GPBPUMPPSNXSOX-UHFFFAOYSA-N 452.603 2.760 0 40 JFAB C[C@@H](NC(=O)CSc1nnc(CN(c2ccc(F)cc2)S(C)(=O)=O)n1C)c1ccccc1 20416301 JAMJKXGOEQACTC-OAHLLOKOSA-N 477.587 2.890 0 40 JFAB O=C(N[C@H](Cc1ccccc1)C(=O)N1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1)c1ccccc1 22474735 PUGMJRLZGASOAG-RUZDIDTESA-N 495.583 2.609 0 40 JFAB COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CCn1cnc2sc3c(c2c1=O)CCCC3 24535854 PFNUSDKVCHYARO-UHFFFAOYSA-N 493.589 2.639 0 40 JFAB CC(C)NS(=O)(=O)Cc1ccccc1CNC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3 24610643 LFEKOMUCHPBBFT-UHFFFAOYSA-N 482.606 2.881 0 40 JFAB O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C(=O)N1c1ccc2c(c1)OCO2 26771730 SSLKITCDSVLEMR-NSNOHRKYSA-N 496.317 2.609 0 40 JFAB biogenic Cc1cc(C)c2cc(C(=O)O[C@H](C)C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)[nH]c2c1 32853990 HWNQDHUSTCHWDX-GOSISDBHSA-N 469.563 2.863 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 33146632 IQFREHYKFPJKTE-GOSISDBHSA-N 477.608 2.511 0 40 JFAB CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2cc(Cl)ccc2C)CC(=O)N3)CC1 38828312 OIAOEWZICUWANB-OAHLLOKOSA-N 487.944 2.576 0 40 JFAB Cc1ccc(NC(=O)N2CCN(C(=O)[C@H](Cc3ccccc3)n3cnnn3)CC2)cc1Cl 40139111 OFYJMMJEJBYYTN-FQEVSTJZSA-N 453.934 2.795 0 40 JFAB C[C@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)O[C@@H](C)C(=O)NC(=O)Nc1ccccc1 40157430 VEUVTLFJMPMKBV-STQMWFEESA-N 487.456 2.652 0 40 JFAB Cc1cc(C)c2[nH]c(=O)c(CN(CCCO)Cc3nnnn3Cc3ccc(F)cc3)cc2c1 57643163 AMJPPLQMQANVLM-UHFFFAOYSA-N 450.518 2.703 0 40 JFAB CCOC(=O)c1ccc(NC(=O)Cn2cnc3nc(N4CCC[C@H](C)C4)sc3c2=O)cc1 67226076 UTTTTYPUXBRVQU-AWEZNQCLSA-N 455.540 2.905 0 40 JFAB Cc1cc(=O)c(C(=O)Nc2cccc([C@@]3(C)NC(=O)NC3=O)c2)nn1-c1cccc(C(F)(F)F)c1 69623587 MIBGDPQIIJBBIM-JOCHJYFZSA-N 485.422 2.867 0 40 JFAB O=C(Cn1c(=O)n(CC(=O)NC2CCCC2)c(=O)c2oc3ccccc3c21)Nc1cccc(F)c1 72332063 JTBBYNKTHZTOLX-UHFFFAOYSA-N 478.480 2.746 0 40 JFAB C[C@H](CNC(=O)NCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)N1CCOCC1 89901032 NZBUKIULPNHPQM-LJQANCHMSA-N 471.568 2.628 0 40 JFAB Cc1cc(C)n2nc(SCC(=O)NCCN3C(=O)S/C(=C/c4ccccc4F)C3=O)nc2n1 97642909 PRJRNNJYFCMIJU-MHWRWJLKSA-N 486.554 2.825 0 40 JFAB CCN1C(=O)[C@H](NC(=O)C(=O)NCc2ccccc2Cl)c2cc(Br)ccc21 101445665 PEFTWGISGCRMMT-MRXNPFEDSA-N 450.720 2.943 0 40 JFAB CS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)Oc2ccccc21 216430273 NYYGKWCUQBSVOV-NRFANRHFSA-N 487.559 2.653 0 40 JFAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 223054335 PJRSEODIIUHCPL-JKSUJKDBSA-N 491.997 2.817 0 40 JFAB CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(C)(=O)=O 223114615 GJPTWPYHIXSAOG-QFIPXVFZSA-N 494.057 2.944 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C 223141958 FFKSXXBFKUNZMT-IBGZPJMESA-N 499.008 2.645 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 224024421 KZJSIDNVYWUGAT-KRWDZBQOSA-N 496.029 2.976 0 40 JFAB CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 224067421 YUSWBHBVFWIOPJ-QGZVFWFLSA-N 496.029 2.711 0 40 JFAB COc1cc(CNC(=O)CCCN(c2ccccc2C)S(C)(=O)=O)cc(OC)c1OC 224203372 AFCOYQVAUJPEKV-UHFFFAOYSA-N 450.557 2.883 0 40 JFAB COc1ccc(N(CC(=O)NCc2cccc(CN3CCCCC3)c2)S(C)(=O)=O)cc1OC 224654201 MXDAIVUERFMFRX-UHFFFAOYSA-N 475.611 2.772 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 224989668 OKPJOQAZUZMLJE-QGZVFWFLSA-N 479.574 2.544 0 40 JFAB CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 225434861 IDKBNQUUTBNTPY-JOCHJYFZSA-N 477.602 2.968 0 40 JFAB COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccn(C)c2)ccc1NS(C)(=O)=O 225440930 IWHDDZRQVUISBN-UXHICEINSA-N 457.581 2.977 0 40 JFAB O=C(NCc1ccc(CN2CCCC2=O)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 225538600 AARVYNIZECFNOK-HXUWFJFHSA-N 473.570 2.665 0 40 JFAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 225690795 VUTZLHYGQDMXGD-QGZVFWFLSA-N 489.569 2.550 0 40 JFAB O=C(CCCc1cn[nH]c1)N[C@@H]1C[C@@H](Oc2ccccc2F)[C@H](O)[C@H]1N1CCC(F)(F)CC1 257235640 GYSTXXWDIAVWSP-IVOMFYJKSA-N 466.504 2.668 0 40 JFAB O=C(CC1(COc2ccccc2)CCN(S(=O)(=O)c2ccccc2F)CC1)N1CCOCC1 257284370 PCKCLHVMKKPNNM-UHFFFAOYSA-N 476.570 2.925 0 40 JFAB CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 261001287 RSFRITXUZQIFHC-UXHICEINSA-N 489.638 2.836 0 40 JFAB COc1ccc(C(=O)N[C@@H](CO)c2nnc(SCC(=O)Nc3nc4ccccc4s3)n2C)cc1 408597183 YEPOPHYZNRHQQD-INIZCTEOSA-N 498.590 2.628 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)o3)c(=O)n2[C@H]1c1ccc(C)cc1 408834089 VAWGVXNXTUQARA-DOIQENQNSA-N 451.548 2.766 0 40 JFAB COCCNC(=O)[C@H]1C[C@@H](NCc2cccc(F)c2)[C@H](c2cnc(-c3ccccc3)[nH]2)[C@@H]1O 2332241932 LNNQHAVYAJQQIG-KKSHJYNMSA-N 452.530 2.601 0 40 JFAB CCOC(=O)CC[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1)C(=O)OCC 4362799 UOXZZAHKLIZDEJ-HXUWFJFHSA-N 476.551 2.801 0 40 JFAB COc1ccc(OC)c(NC(=O)CSc2nnc(Cn3c(=O)sc4ccccc43)n2C)c1 6577120 VUTSLDUBDDMAHJ-UHFFFAOYSA-N 471.564 2.988 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(Cn4nnc5ccccc54)cc3)CC2)cc1 9056514 DLINZOQWURJGFY-UHFFFAOYSA-N 475.574 2.935 0 40 JFAB CC[C@H](C)n1c(SCC(=O)N2CCCC2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 9120199 HZRWJSYWROBIJX-KRWDZBQOSA-N 493.655 2.652 0 40 JFAB COc1cc2c(cc1OC)CN(C(=O)c1cccc(S(=O)(=O)NCc3ccco3)c1)CC2 9336465 SJIYWPXRWWWTFA-UHFFFAOYSA-N 456.520 2.974 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C(=O)NCc3ccc(F)cc3)C(C)C)CC2)cc1 9463482 PJPLJVJDGWGXNU-QHCPKHFHSA-N 489.613 2.992 0 40 JFAB COc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCN(c4ncccn4)CC3)ccc2Cl)cc1 9467455 ZULFXBIWWRWPPW-UHFFFAOYSA-N 487.969 2.902 0 40 JFAB O=C(NCCc1ccc2c(c1)OCCO2)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1 9468067 VSWIMKCRDOSZSB-UHFFFAOYSA-N 482.514 2.960 0 40 JFAB COc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCC(=O)NCCc3ccccc3F)cc2)cc1 9468770 KAKJCDBMBFXEQX-UHFFFAOYSA-N 485.537 2.724 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)Cc2ccco2)cc1 9604327 UEFIXCGJNHUSLI-UHFFFAOYSA-N 485.518 2.839 0 40 JFAB CCOC(=O)c1ccc(S(=O)(=O)Nc2ccc(-c3ccc(S(=O)(=O)CC)nn3)cc2)cc1 9650657 WUSSYVUDTFDCIH-UHFFFAOYSA-N 475.548 2.915 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)[C@@H]3CCCN3C(=O)c3cccs3)CC2)c1 9669670 VXRVVNNYUPIFFL-SFHVURJKSA-N 461.609 2.503 0 40 JFAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3cccc(S(N)(=O)=O)c3)c2)cc1 9689711 QASLLMDULRRCKY-UHFFFAOYSA-N 459.549 2.720 0 40 JFAB CCN(C(=O)CSc1nnc(-c2ccncc2)n1-c1ccccc1C)[C@H]1CCS(=O)(=O)C1 9713685 KBTJEMZLGJFMPB-SFHVURJKSA-N 471.608 2.765 0 40 JFAB Cc1ccc(-n2nnnc2SCC(=O)N(Cc2cccs2)[C@@H]2CCS(=O)(=O)C2)c(C)c1 9778381 NHFCDXIZRAYMHH-MRXNPFEDSA-N 477.637 2.649 0 40 JFAB COc1ccc(C(=O)NCc2cc(Cl)c3c(c2)OCCCO3)cc1S(=O)(=O)NC1CC1 9799293 AECYQTCXMBSDFD-UHFFFAOYSA-N 466.943 2.881 0 40 JFAB COc1cccc(CCNC(=O)c2cn(C)c3c(=O)n(-c4ccc(Cl)cc4)c(=O)[nH]c23)c1 9820086 AGWWNKBCHCDYLO-UHFFFAOYSA-N 452.898 2.652 0 40 JFAB COc1ccccc1NC(=O)C1=C(C)Nc2nnnn2[C@H]1c1ccc(OC)c(OC)c1OC 9942746 DIEGCCJKJDURKE-SFHVURJKSA-N 452.471 2.635 0 40 JFAB CCCCn1c(N)c(N(CC)CC(=O)N2c3ccccc3OC[C@@H]2c2ccccc2)c(=O)[nH]c1=O 10276724 RNQYFZXISHGXQP-HXUWFJFHSA-N 477.565 2.912 0 40 JFAB CCOC(=O)c1ccc(C)c(NC(=O)CN(c2ccc(OC)c(OC)c2)S(C)(=O)=O)c1 10444776 IQOCLXBKEGNLBW-UHFFFAOYSA-N 450.513 2.594 0 40 JFAB Cn1ccnc1SCCNC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 12524786 APAYDSNRIPYCNV-UHFFFAOYSA-N 488.591 2.904 0 40 JFAB O=C(COc1ccc(C(=O)NCCN2CCOCC2)cc1)Nc1cccc(C(F)(F)F)c1 12872886 PVDKJORBZYQNPL-UHFFFAOYSA-N 451.445 2.785 0 40 JFAB CCOc1ccc(C(=O)N2CCN(c3ncnc4c3nnn4-c3ccc(OC)cc3)CC2)cc1 15884043 LCJHBUOPOZGDRB-UHFFFAOYSA-N 459.510 2.580 0 40 JFAB COCCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(C)cc2)CC1 19867891 OMIFODKDMNVOTL-UHFFFAOYSA-N 473.595 2.552 0 40 JFAB COCC(=O)N[C@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3ccccc3OC)[C@H](O)[C@H]2[C@@H]1C 20466810 OGFNJWXRYGCTBO-LKKVRRHTSA-N 460.615 2.902 0 40 JFAB biogenic,in-vitro COC(=O)C1=C(NCCc2ccc(OC)c(OC)c2)C[C@@](C)(O)[C@@H](C(=O)OC)[C@@H]1c1ccccc1 22146314 CHCBNBXOVYBRHA-LSCGWGKXSA-N 483.561 2.991 0 40 JFAB COc1cc2c(cc1NC(=O)C1=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC1)oc1ccccc12 22377130 FZTAQOIQFBRSBV-ZDUSSCGKSA-N 455.492 2.699 0 40 JFAB O=C(CSc1nc(=O)n(CCN2CCOCC2)c2c1CCCC2)Nc1cccc(Cl)c1 22909120 JQCXAXVTAYRWOX-UHFFFAOYSA-N 463.003 2.839 0 40 JFAB COc1ccc(S(=O)(=O)N[C@H](CC(C)C)C(=O)NC[C@H](c2ccsc2)N(C)C)cc1 23133134 QESYPTLGFLSUHH-WOJBJXKFSA-N 453.630 2.869 0 40 JFAB NC(=O)c1c(NC(=O)CN2C(=O)c3ccccc3C2=O)sc2c1CCN(Cc1ccccc1)C2 23153834 CATFPDDPACOCRH-UHFFFAOYSA-N 474.542 2.640 0 40 JFAB COc1cc(C(=O)N(C)Cc2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2C)cc(Cl)c1OC 24068134 GTCKZDLPBUTAMB-OAHLLOKOSA-N 455.964 2.802 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)cc1 24606751 PNFTUBGTLJJKQD-INIZCTEOSA-N 485.653 2.818 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)N(C)Cc1cc(C)on1)n2CC 25137733 PYWZXVLCCILEJO-UHFFFAOYSA-N 461.588 2.974 0 40 JFAB CCN(CCC(=O)N1CCN(c2ccc(F)cc2)CC1)Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1 32803995 GYVSMDREGHGJJY-UHFFFAOYSA-N 497.571 2.640 0 40 JFAB COC(=O)[C@H]1CN(C(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC[C@@H]3C)c2)c2ccccc2O1 32983160 HHSHKGYPBHLRQM-HRAATJIYSA-N 488.562 2.839 0 40 JFAB Cc1cccc(NC(=O)CN2CCN(C(=O)CNC(=O)Cc3cccc4ccccc34)CC2)c1C 36386971 UJIPSUVJZYVPEH-UHFFFAOYSA-N 472.589 2.898 0 40 JFAB Cc1ccc(S(=O)(=O)N[C@@H](CCOC(=O)c2cnc3n(c2=O)CCS3)c2ccccc2)cc1 39996362 MBPSPZWQXPERKU-FQEVSTJZSA-N 485.587 2.924 0 40 JFAB C[C@H](C(=O)NCc1ccc(CN2CCCC2)cc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 44872126 FFQUTEVRGRMBHF-GOSISDBHSA-N 473.595 2.525 0 40 JFAB COc1ccc(NC(=O)[C@H](CCSC)NC(=O)CCNC(=O)c2ccc(OC)c(OC)c2)cc1 46086833 QBGWUOLJASHZAJ-IBGZPJMESA-N 489.594 2.709 0 40 JFAB O=C(CN1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)c1c[nH]c(C(=O)N2CCCC2)c1 57297083 YAMCRNHCYPVAIJ-UHFFFAOYSA-N 452.511 2.513 0 40 JFAB CCOC(=O)C1=C(CN2CCN(C(=O)c3ccco3)CC2)NC(=O)N[C@H]1c1ccccc1Cl 57478392 WFULYRWDUYLRQA-FQEVSTJZSA-N 472.929 2.562 0 40 JFAB COc1ccc2cc(CN(Cc3ccccc3OC)Cc3nnnn3C[C@@H]3CCCO3)c(=O)[nH]c2c1 57607810 NEMGQCJDSXLEOE-QFIPXVFZSA-N 490.564 2.913 0 40 JFAB O=C(Cn1ncn2nc(-c3ccc(Br)cc3)cc2c1=O)NCc1ccc(F)cc1 67197341 DUTDSLAQRCJFMJ-UHFFFAOYSA-N 456.275 2.776 0 40 JFAB Cc1ccc(Cl)cc1NC[C@@H](C)Cn1c(Br)nc2c1c(=O)n(C)c(=O)n2C 72236021 HBNOKWNVATYNLS-SNVBAGLBSA-N 454.756 2.906 0 40 JFAB COCCN1CC2(CCN(C(=O)c3ccsc3)CC2)COc2ccccc2S1(=O)=O 96037182 FKRHHRJQNNNYFH-UHFFFAOYSA-N 450.582 2.700 0 40 JFAB O=C(/C=C/c1ccco1)N1CCN(C(=O)c2nnn3c2CO[C@@H](c2ccc(Cl)cc2)C3)CC1 97111900 PPPMBKPCFMORKG-AQKVLALTSA-N 467.913 2.794 0 40 JFAB COc1ccc([C@H]2Cn3nnc(C(=O)N4CCN(C(=O)Cc5ccccc5Cl)CC4)c3CO2)cc1 97943572 RAPGHXYXIUUDQD-JOCHJYFZSA-N 495.967 2.739 0 40 JFAB CC(C)(C)NC(=O)[C@@H]1N(c2cccnc2)C(=O)[C@H]2[C@@H](C(=O)Nc3ccccc3F)[C@@]3(C)C=C[C@]21O3 169301310 JSWKVDFMYAQIAI-SIBACELJSA-N 478.524 2.819 0 40 JFAB COc1cccc(-c2noc(CN(C)S(=O)(=O)c3ccc4c(c3)CCN4C(=O)C3CC3)n2)c1 222999427 TWUAEYLUNAYFHH-UHFFFAOYSA-N 468.535 2.865 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 223901038 VRSGVRPKXMYSJI-CYBMUJFWSA-N 498.388 2.691 0 40 JFAB COc1ccc(OCCNC(=O)[C@H](C)N(c2cc(Cl)ccc2OC)S(C)(=O)=O)cc1 224012516 CFKWHELFXZUKMJ-AWEZNQCLSA-N 456.948 2.707 0 40 JFAB COC(=O)c1cc(NS(=O)(=O)c2ccc(SC)c(NC(C)=O)c2)cc(C(=O)OC)c1 224404037 NVBNEKYTSYUAJH-UHFFFAOYSA-N 452.510 2.741 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O 224644475 DVIAWGGQWSVZMR-LJQANCHMSA-N 475.611 2.795 0 40 JFAB Cc1ccc(-c2noc(CN(C)C(=O)[C@H](C)Oc3ccc(N(C)S(C)(=O)=O)cc3)n2)cc1 224903309 DVRNURLOULHZPE-INIZCTEOSA-N 458.540 2.867 0 40 JFAB COc1ccc(N([C@@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)S(C)(=O)=O)cc1Cl 224996273 WWGNDXMQOWRFQL-HNNXBMFYSA-N 467.975 2.978 0 40 JFAB CC[C@@H](C)NS(=O)(=O)c1ccc(OCC(=O)Nc2cccc(-c3nc(C)cc(=O)[nH]3)c2)cc1 226086784 JMVZSAARANBUOA-OAHLLOKOSA-N 470.551 2.840 0 40 JFAB COc1ccc(NC(C)=O)cc1CNC(=O)CN1CC[C@@H]2[C@H](C1)[C@@H](c1ccccc1)CN2C(C)=O 257257327 KPBHLNORKKUAQF-UBFVSLLYSA-N 478.593 2.606 0 40 JFAB COc1ccc(C)cc1N(CC(=O)N(Cc1ccccc1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O 260777232 YWRJYJRWHDOROX-LJQANCHMSA-N 475.611 2.712 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc(CN4CCOCC4)cc3)C2)cc1 260885944 BDZVLUJOUSRWPU-QHCPKHFHSA-N 471.623 2.544 0 40 JFAB Cc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1 260896531 NGAYPWPMGXQMBF-HXUWFJFHSA-N 459.612 2.951 0 40 JFAB COC(=O)c1cc(NS(=O)(=O)c2ccc(C)c(C(=O)N3CCCC3)c2)cc(C(=O)OC)c1 408598181 XQAMPNYZVFFXDW-UHFFFAOYSA-N 460.508 2.605 0 40 JFAB CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 408659170 MEEWYUHRJFFPJJ-HKKHYUGTSA-N 482.533 2.567 0 40 JFAB CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccccc3)c2=O)=N[C@H]1c1ccc(O)c(OC)c1 408729596 CQPDKIJVTBYAGS-JCAJYURWSA-N 450.516 2.621 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(O)c3)c(=O)n2[C@H]1c1ccc(F)cc1 408781555 BOGAXFZMAOQBFU-JCAJYURWSA-N 468.506 2.652 0 40 JFAB CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc(OC)ccc3OC)CC2)cc1 409332173 GFGHQURVXPYPQL-UHFFFAOYSA-N 476.551 2.920 0 40 JFAB COc1ccccc1CNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 3614857 ISFIDTWBZLQQQJ-UHFFFAOYSA-N 460.552 2.574 0 40 JFAB O=C1[C@H]2CCCN2c2ccc(S(=O)(=O)N3CCOCC3)cc2N1C/C=C/c1ccccc1 8762085 JMZOYLRJEOLPTP-YKNILIKBSA-N 453.564 2.736 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)o3)c(=O)n2[C@@H]1c1ccc(F)cc1 8854798 FKLJLQVCSRTDRD-KEWOFRHOSA-N 455.511 2.596 0 40 JFAB COc1ccc(S(=O)(=O)[C@H](CNS(=O)(=O)c2cc(OC)ccc2OC)c2cccnc2)cc1 9006438 DIBQROMLBBGBJN-JOCHJYFZSA-N 492.575 2.601 0 40 JFAB NS(=O)(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)cc1 9129258 XTHXLLCGTQWPLU-UHFFFAOYSA-N 484.534 2.903 0 40 JFAB Cc1cc(C)c(CNC(=O)N2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)c(=O)[nH]1 9156093 DGMGRMVWDYOIBZ-UHFFFAOYSA-N 473.382 2.515 0 40 JFAB NC(=O)[C@@H]1CN(C(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2)c2ccccc2O1 9244474 QKOGYXNAFNIQAI-FQEVSTJZSA-N 472.530 2.701 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)OCC(=O)NCc3ccccc3Cl)c2)C[C@H](C)O1 9539837 ZRZUVRZKQHIXIZ-HOTGVXAUSA-N 480.970 2.611 0 40 JFAB CCOC(=O)c1[nH]c(COC(=O)CNC(=O)c2ccc(Br)cc2)c(C(=O)OCC)c1C 9562001 MJYOEKWBOFPZHX-UHFFFAOYSA-N 495.326 2.912 0 40 JFAB O=C(Nc1ccnn1Cc1ccc(Cl)cc1)c1cccc(S(=O)(=O)N2CCOCC2)c1 9606548 NESPBOKRNYSDLJ-UHFFFAOYSA-N 460.943 2.858 0 40 JFAB Cc1ccccc1-n1cnnc1SCC(=O)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 9716698 PBISFNJSOKIQNN-LJQANCHMSA-N 456.593 2.884 0 40 JFAB CCc1ccccc1-n1c(SCC(=O)NC[C@@H]2COc3ccccc3O2)nnc1N1CCOCC1 9778390 GWICVCBTXUOVKG-LJQANCHMSA-N 495.605 2.715 0 40 JFAB Cc1cc2nc(C)c(CCC(=O)N3CCCN(S(=O)(=O)c4ccc(F)cc4)CC3)c(C)n2n1 9783237 YLUZKIPGUZKYRY-UHFFFAOYSA-N 473.574 2.649 0 40 JFAB CN1C(=O)c2ccc(NC(=O)C3CCN(S(=O)(=O)c4ccc(Cl)s4)CC3)cc2C1=O 10186899 LREGUHSFHDHAJS-UHFFFAOYSA-N 467.956 2.667 0 40 JFAB Cn1ccnc1[C@@H](NC(=O)CCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)c1ccc(F)cc1 10656526 GJDPBHXOGSVXPH-QFIPXVFZSA-N 471.496 2.820 0 40 JFAB Cn1c(=O)c2c(nc(Cl)n2CC(=O)Nc2ccccc2Sc2ccccc2)n(C)c1=O 10807231 YXIVORXUSHQBDN-UHFFFAOYSA-N 455.927 2.877 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)NCc2csc(-c3ccccc3)n2)cc1 10893566 NIYCZAVVGUBJME-UHFFFAOYSA-N 458.565 2.705 0 40 JFAB COCCN(Cc1cc(=O)oc2cc(C)c(C(C)C)cc12)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 11562969 ANVZKERJEJKRNI-UHFFFAOYSA-N 470.570 2.966 0 40 JFAB COc1ccc(CCNCC2=NO[C@H](Cc3cc4c(c(OC)c3OC)OCO4)C2)cc1OC 12371320 HYYDNWAJNXXMGA-GOSISDBHSA-N 458.511 2.969 0 40 JFAB Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)CCc1c(C)nc2c(C(N)=O)ncn2c1C 12535057 OARMHCKTSVMMOO-UHFFFAOYSA-N 459.554 2.839 0 40 JFAB O=C(Cn1cnc2c(Cl)cc(Cl)cc2c1=O)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 12698296 VEEJTGNBLXEXBU-AWEZNQCLSA-N 458.367 2.662 0 40 JFAB Cc1ccc(-c2nnn(CC(=O)N(Cc3ccc4c(c3)OCO4)[C@H](C)C(=O)NC3CCCC3)n2)cc1 12701190 JQQGIAGRDVHAIY-GOSISDBHSA-N 490.564 2.853 0 40 JFAB O=c1c2ccccc2cnn1CN1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1 12813359 MEYMVSQMQUPWEI-UHFFFAOYSA-N 453.351 2.667 0 40 JFAB Cc1ccc(NC(=O)COc2cccc3c2OC(C)(C)C3)cc1S(=O)(=O)N1CCOCC1 12854888 ZMHRNXHNQVEXHL-UHFFFAOYSA-N 460.552 2.747 0 40 JFAB COc1ccc(CCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)cc1 13098871 XMVZXYMDRYBQSY-UHFFFAOYSA-N 473.595 2.888 0 40 JFAB COCCNC(=O)[C@H](c1ccco1)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21 13508550 CXLTVNXTCKZDQU-DEOSSOPVSA-N 461.522 2.600 0 40 JFAB CCOc1cc2c(cc1CNC(=O)CN1C(=O)N[C@H](Cc3c[nH]c4ccccc34)C1=O)O[C@H](C)C2 14094932 SHABSDIGRDYRRZ-QVKFZJNVSA-N 476.533 2.669 0 40 JFAB O=S(=O)(c1ccc(Cl)c(NC(=S)N[C@H]2CCN(Cc3ccccc3)C2)c1)N1CCOCC1 14118800 JCGSXJRNERILMH-SFHVURJKSA-N 495.070 2.922 0 40 JFAB O=C(Cc1csc(-c2ccc(F)cc2)n1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 14183343 DIVPYVGBNBKTLI-UHFFFAOYSA-N 469.567 2.906 0 40 JFAB Cc1ccc(N2C(=O)N(CN3CCCN(S(=O)(=O)c4ccc(F)cc4)CC3)C(=O)[C@H]2C)cc1 14245714 JUCXRGZPCSNGQK-GOSISDBHSA-N 474.558 2.645 0 40 JFAB COc1ccc(N(CC(=O)NCc2ccc3c(c2)OCO3)S(=O)(=O)c2ccccc2)cc1OC 14411176 NUJDYRGGRNLLNG-UHFFFAOYSA-N 484.530 2.944 0 40 JFAB COc1cccc(CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)c1OC 15924946 QYVIUJDHILFGNJ-UHFFFAOYSA-N 496.545 2.946 0 40 JFAB COc1ccc(CCNC(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)cc1OC 15940415 NPKXIFHKTPERTH-UHFFFAOYSA-N 496.545 2.647 0 40 JFAB COc1cccc2s/c(=N\C(=O)c3ccc(S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)cc3)n(C)c12 18228650 XQKJTDBGZLMOSF-DONQTUDOSA-N 475.592 2.787 0 40 JFAB CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NCCCN2CCOCC2)cc1 19938141 IDVAPVMYKABNGO-UHFFFAOYSA-N 466.003 2.758 0 40 JFAB CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)N3CCN(C)CC3)cc2c1 19940357 RMVAFOBUZYIDQF-QFIPXVFZSA-N 451.575 2.755 0 40 JFAB COC(=O)c1cc(C(=O)OC)cc(N2C(=O)C[C@@H](NCCc3c[nH]c4ccc(Cl)cc34)C2=O)c1 21123135 VWWBQQHGUZWZKB-HXUWFJFHSA-N 483.908 2.859 0 40 JFAB O=C(CN1CCN(Cc2nc3ccccc3s2)CC1)NC(=O)Nc1ccc2c(c1)OCCO2 22780809 UMFLLIAZKNYGIU-UHFFFAOYSA-N 467.551 2.533 0 40 JFAB O=C(CCS(=O)(=O)c1ccccc1)N(CCN1CCOCC1)c1nc2c(F)cccc2s1 22998323 QAVLGXWAMWCRQA-UHFFFAOYSA-N 477.583 2.965 0 40 JFAB Cc1cc(S(=O)(=O)N2CCN(Cc3nc4ccccc4c(=O)[nH]3)CC2)ccc1Br 24113511 FIMMHLGHAYBJQG-UHFFFAOYSA-N 477.384 2.501 0 40 JFAB Nc1nc(CN2CCN(C(=O)CNC(=O)c3ccc(Cl)cc3Cl)CC2)nc2ccccc12 24975229 FKNJLRAPWYCVDL-UHFFFAOYSA-N 473.364 2.593 0 40 JFAB CN(CCC(=O)N1CCN(c2ccccn2)CC1)CC(=O)Nc1ccc(Cl)c(Cl)c1 32776722 NNDDVKRPSUKEBU-UHFFFAOYSA-N 450.370 2.998 0 40 JFAB CN1CCN(S(=O)(=O)c2ccc(-c3noc([C@@H]4CCCN(C(=O)c5ccccc5)C4)n3)cc2)CC1 36351143 IDZACRPCMDMWEZ-OAQYLSRUSA-N 495.605 2.693 0 40 JFAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1)c1ccc(-n2cnnc2)cc1 62602440 LUYXDNSZKSGGDB-UHFFFAOYSA-N 496.593 2.531 0 40 JFAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCc3ccccc3OC)Oc3ccccc32)cc1 64986283 RDSGSQLIMKIEHJ-QHCPKHFHSA-N 468.531 2.977 0 40 JFAB CC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)Nc3nc(N4CCc5ccccc5C4)[nH]c(=O)c32)cc1 96336520 GQGNYCFMOBXXOF-IBGZPJMESA-N 457.490 2.600 0 40 JFAB CCOc1ccc(-c2noc(CN3N=N[C@H]4C(=O)N(c5ccc(F)c(F)c5)C(=O)[C@H]43)n2)cc1OC 101272637 NBGHOWHQUKVOQV-MOPGFXCFSA-N 484.419 2.916 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 222503854 ALVREWJTMBCFJE-INIZCTEOSA-N 451.976 2.578 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 223052673 LYTQADDSUWOVIN-HXUWFJFHSA-N 466.003 2.822 0 40 JFAB COc1ccc2c(c1)CCC[C@@H]2NC(=O)CCc1cc(S(=O)(=O)N2CCOCC2)ccc1OC 223072004 ABVRMBCJUYZAEL-QHCPKHFHSA-N 488.606 2.851 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 223835790 LCHFXUUMTMNTKL-INIZCTEOSA-N 491.997 2.818 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O 224205826 QXXXGEOQVVIUBZ-HSZRJFAPSA-N 487.622 2.907 0 40 JFAB COc1cccc(CN(C(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)[C@@H](C)C(=O)NCC(C)C)c1 224445467 HGYNLBXUAQVNFW-YUXAGFNASA-N 469.582 2.526 0 40 JFAB CC(C)C(=O)Nc1nnc(S(=O)(=O)N(C)Cc2nc(-c3ccc(Cl)cc3)no2)s1 225229203 LGXCDZDXXHJTSW-UHFFFAOYSA-N 456.937 2.657 0 40 JFAB O=C1NC[C@@H]2CCC[C@@H](CCOc3ccccc3C(=O)N3CCN(Cc4cccs4)C[C@@H]13)O2 253399964 KGFWPCIEQGSUDS-IPJJNNNSSA-N 469.607 2.911 0 40 JFAB O=C(N[C@@H]1C[C@@H](Oc2cccc(F)c2)[C@H](O)[C@H]1N1CCN(c2ccccc2)CC1)c1cncs1 257205909 BBAPIBANUCEGTJ-HTDNTCHWSA-N 482.581 2.784 0 40 JFAB COc1ccc(Cc2cnc([C@@H]3CCCN(C(=O)CNC(=O)c4cncc(O)c4)C3)o2)cc1 257235428 GXUVSTPBZYNTDA-QGZVFWFLSA-N 450.495 2.511 0 40 JFAB O=C1CCC[C@]2(CN(C(=O)c3ccccc3CN3CCOCC3)C[C@H]2c2cccc(F)c2)N1 257243713 IIFKSLNEHCDJRW-JYFHCDHNSA-N 451.542 2.936 0 40 JFAB C[C@H]1CCCN(c2cc(N3CCC[C@H](C)C3)nc(NC(=S)NCCN3CCOCC3)n2)C1 260739822 PRKRXYBQMFDXIK-OALUTQOASA-N 461.680 2.568 0 40 JFAB Cc1ccc(NC(=O)COc2ccccc2/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1 409136886 TWTCZQPGCLLUQJ-KGENOOAVSA-N 495.557 2.908 0 40 JFAB COc1ccc([C@H](c2n(Cc3ccccc3)c(C)c(C)[n+]2[O-])C2C(=O)OC(C)(C)OC2=O)cc1CO 524734571 RVBTUPIMUNHFOR-QFIPXVFZSA-N 494.544 2.872 0 40 JFAB COc1cc(CN2CCOC[C@](O)(COc3ccc(C)cc3)C2)ccc1OCCn1ccnc1 585273944 GVSUCMJTOJUXIC-SANMLTNESA-N 467.566 2.921 0 40 JFAB O=C(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)c1cnn2cccnc12 641847052 RDBJGXGLDWHONW-UHFFFAOYSA-N 465.491 2.944 0 40 JFAB C[C@H]1C[C@H](C)CN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2nc3ccccc3o2)C1 6531088 ADRBXRVMSWFCLT-GJZGRUSLSA-N 468.583 2.850 0 40 JFAB C[C@@H]1CCCC[C@@H]1NC(=O)NC(=O)COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12 8668571 IIKOOAURBACPRR-UZLBHIALSA-N 462.506 2.947 0 40 JFAB Cc1cc(C(=O)CN2C(=O)N[C@@](C)(C3CC3)C2=O)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O 8776129 RKRFLCSQTBSENH-SANMLTNESA-N 475.549 2.795 0 40 JFAB Cc1cccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)cc3)n2)c1 8917488 UJQWFCREUSBINJ-QZTJIDSGSA-N 482.562 2.591 0 40 JFAB CC(=O)c1ccc(OCCCC(=O)Nc2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1 8986979 BTWOFGFYUMKRTO-UHFFFAOYSA-N 464.515 2.847 0 40 JFAB O=C(Nc1ccnn1Cc1cccs1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 9454791 OLXJYYNAMIIMMB-UHFFFAOYSA-N 466.972 2.920 0 40 JFAB COc1ccc(C(C)=O)cc1CS(=O)(=O)CC(=O)Nc1cc(Cl)ccc1-n1cncn1 9467840 HPXOGFOLPBXKKT-UHFFFAOYSA-N 462.915 2.685 0 40 JFAB Cc1cc(N2CCN(C(=O)c3ccc(Cl)c(S(=O)(=O)NC4CC4)c3)CC2)nc(C(C)C)n1 9499362 BVSHQGCLEPWWTO-UHFFFAOYSA-N 478.018 2.965 0 40 JFAB CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)CSc2nnnn2C[C@@H]2CCCO2)cc1 9619002 VIOSHZNFEZBKCG-SFHVURJKSA-N 494.643 2.536 0 40 JFAB COc1ccc(C)cc1-n1nnnc1SCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O 9632372 UIBHBCXQGJFZMT-UHFFFAOYSA-N 465.539 2.508 0 40 JFAB COCCCNC(=O)NC(=O)CSc1nnc(CSc2nc3ccccc3s2)n1C 9633102 ZFCBXGIRJKUATO-UHFFFAOYSA-N 466.614 2.672 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc4c(cc3C(=O)O)OCCCO4)CC2)cc1 9691122 LIXLJZVFAPXUTL-UHFFFAOYSA-N 474.535 2.894 0 40 JFAB CN(C(=O)CSc1nnc(-c2ccc(F)cc2)n1-c1ccc(F)cc1)[C@H]1CCS(=O)(=O)C1 9768009 QEZIUTNJGKWYAQ-SFHVURJKSA-N 478.546 2.950 0 40 JFAB COc1ccccc1N1CCN(C(=O)CCC(=O)N2CCN(c3ccc(F)cc3)CC2)CC1 9849736 RVSNDCRNFGTVAI-UHFFFAOYSA-N 454.546 2.612 0 40 JFAB CCOc1ccc(N2C(=O)C[C@@H](NC3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)C2=O)cc1 9933853 XHIHNBBQTZNRPU-OAQYLSRUSA-N 491.997 2.814 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)/C=C/c3ccc(F)cc3)CC2)c(C)c1 9982474 HFUDDSQPASLCSY-UXBLZVDNSA-N 460.527 2.532 0 40 JFAB C[C@H](Sc1nnc(COc2ccc(F)cc2)o1)C(=O)Nc1cccc(S(N)(=O)=O)c1 12750655 CMAQSNHGWIKSDL-NSHDSACASA-N 452.489 2.554 0 40 JFAB CCOc1ccc(NC(=O)c2ccc(Cn3cccn3)cc2)cc1S(=O)(=O)N1CCOCC1 12753311 YVYBBPGCQZEFGD-UHFFFAOYSA-N 470.551 2.603 0 40 JFAB C[C@H](OC(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1)C(=O)Nc1ccc(Oc2ccccc2)cc1 12795453 LLQGEFRHWBFXQA-WMZOPIPTSA-N 499.545 2.515 0 40 JFAB CC(C)(C)C(=O)CNC(=O)c1ccccc1NC(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O 12916783 IFKWUYCQDMVYEF-UHFFFAOYSA-N 471.579 2.996 0 40 JFAB O=C(CN1CCN(C(=O)CCNC(=O)c2ccc(Cl)cc2)CC1)Nc1ccccc1Cl 12920288 WJVBZMKWRJRDRH-UHFFFAOYSA-N 463.365 2.896 0 40 JFAB CN(CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)C(=O)/C=C/c1cccs1 13131217 CPGOORVISLAVPR-FNORWQNLSA-N 483.999 2.533 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3cc(OC)ccc3OC)C2)cc1 13941720 IYXWBKWOMLTWME-MRXNPFEDSA-N 475.567 2.726 0 40 JFAB O=C(CSc1nnnn1Cc1ccccc1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl 14129099 OASJEYUSTIRIIH-UHFFFAOYSA-N 493.014 2.890 0 40 JFAB C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3ccnn3Cc3ccccc3)cc2)C[C@@H](C)O1 14247295 PTCZKDHOYXGTSA-QZTJIDSGSA-N 454.552 2.982 0 40 JFAB O=C1COc2ccc(S(=O)(=O)Nc3ccccc3C(=O)Nc3ccc4c(c3)OCO4)cc2N1 14898400 LVSMLPWUMNWWHO-UHFFFAOYSA-N 467.459 2.799 0 40 JFAB O=S(=O)(c1ccc2ccccc2c1)N1CCN(c2ncnc3c2nnn3-c2ccccc2)CC1 15884094 ZHMWPZUSUVDLKN-UHFFFAOYSA-N 471.546 2.875 0 40 JFAB C[C@H]1Sc2ccc(C(=O)N3CCN(S(=O)(=O)c4cccc(Cl)c4)CC3)cc2NC1=O 15933290 GPSQKZNUJKEFBP-CYBMUJFWSA-N 465.984 2.919 0 40 JFAB CCCOC(=O)c1ccc(NS(=O)(=O)c2sc(C(=O)OC)c(C)c2C(=O)OC)cc1 16094787 IJKIADDOAVBKJZ-UHFFFAOYSA-N 455.510 2.997 0 40 JFAB C[C@@H]1CN(C(=O)COC(=O)C2(S(=O)(=O)c3ccc(Br)cc3)CCCC2)C[C@@H](C)O1 17730194 MRFGCLFSOGXVMA-HUUCEWRRSA-N 488.400 2.715 0 40 JFAB CN(CC(=O)Nc1c(C(=O)N2CCOCC2)oc2ccccc12)S(=O)(=O)c1ccc(Cl)s1 18948529 QIKDIEHOGFTDDJ-UHFFFAOYSA-N 497.982 2.879 0 40 JFAB CNC(=O)c1ccc(NC(=O)COC(=O)c2cc(OC)c(OC)cc2NC(=O)C2CCCC2)cc1 19352490 BGZDZONCEFISJB-UHFFFAOYSA-N 483.521 2.988 0 40 JFAB COc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)cc1S(=O)(=O)NC1CCCC1 23882146 CRVACYAJUSLNBI-UHFFFAOYSA-N 499.633 2.809 0 40 JFAB NC(=O)Cc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)cc1 30015954 JPTHOQJTSOCJCY-UHFFFAOYSA-N 467.503 2.539 0 40 JFAB CCOC(=O)C1=C(COC(=O)C2(S(=O)(=O)c3ccc(C)c(C)c3)CCCC2)NC(=O)N[C@@H]1CC 32858497 YTIWOSXTXPKEIC-GOSISDBHSA-N 492.594 2.842 0 40 JFAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1nnc2ccccn12)c1cccs1 32859711 MDLOWKLGWBJFJC-IBGZPJMESA-N 458.547 2.972 0 40 JFAB C[C@H](OC(=O)[C@@H]1CCCCN1S(=O)(=O)c1cccc2nsnc12)C(=O)NCC1CCCCC1 32910224 FDPJDUROLMVKEQ-YJBOKZPZSA-N 494.639 2.863 0 40 JFAB CC(C)[C@@H](NS(=O)(=O)c1cccc(Cl)c1)C(=O)N(C)Cc1nc2ccccc2c(=O)[nH]1 32997838 HNOWEQVGBAYVHJ-LJQANCHMSA-N 462.959 2.538 0 40 JFAB CC[C@H](C)NC(=O)CCn1c(=O)c2ccccc2n2c(SCC(=O)NCc3ccccc3)nnc12 33292048 ZSJWISHCGTYHTB-KRWDZBQOSA-N 492.605 2.758 0 40 JFAB CC(=O)c1cccc(S(=O)(=O)N2CCN([C@@H](C)C(=O)N3CCCc4ccccc43)CC2)c1 34884164 NDNLUVVJGCBNCO-SFHVURJKSA-N 455.580 2.563 0 40 JFAB O=C(CN1CCN(S(=O)(=O)c2ccc(Br)s2)CC1)NCC1CCCCC1 35413731 ILNRBGQEYPHUDL-UHFFFAOYSA-N 464.451 2.513 0 40 JFAB CC(C)[C@@H](NS(=O)(=O)c1c(Cl)cccc1Cl)C(=O)O[C@H](C)C(=O)N1C[C@@H](C)O[C@H](C)C1 36213528 FRWLGKIXKPDFOZ-VMUDFCTBSA-N 495.425 2.864 0 40 JFAB CS(=O)(=O)c1ccc(Br)c(S(=O)(=O)NC[C@@H](c2ccco2)N2CCCC2)c1 48308912 XWAPJVUGMNZLLI-HNNXBMFYSA-N 477.402 2.561 0 40 JFAB COc1ccccc1CCNC(=O)C(=O)NC[C@H](c1ccco1)N1CCN(c2ccccc2)CC1 56945214 VQPQTOBUJPNBGM-HSZRJFAPSA-N 476.577 2.627 0 40 JFAB CCOC(=O)C1CCN(C(=O)Cn2c(=O)n(-c3cc(C)ccc3C)c(=O)c3sccc32)CC1 57492723 RMYHZNYKKINGRK-UHFFFAOYSA-N 469.563 2.632 0 40 JFAB CCN(CC)S(=O)(=O)c1cccc(N2C(=O)/C(=C\NC3=NCCS3)c3ccccc3C2=O)c1 102986656 JHCXULLIUROSQL-HKWRFOASSA-N 484.603 2.937 0 40 JFAB CC(C)NS(=O)(=O)c1ccc(CCC(=O)NCCSc2nc(-c3ccccc3)n[nH]2)cc1 222848730 AFNRYVDGQBCPCS-UHFFFAOYSA-N 473.624 3.000 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 222935460 IXIVYZDWTAYBAV-IBGZPJMESA-N 451.976 2.659 0 40 JFAB CC(C)C(=O)N(Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 223204640 SPYQIKKNSSFXIE-DEOSSOPVSA-N 455.574 2.870 0 40 JFAB CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 223712365 RHTQNXPOISKPFO-OAQYLSRUSA-N 499.633 2.986 0 40 JFAB CS(=O)(=O)N(CCCC(=O)NCCOc1ccc(Cl)cc1)c1ccc2c(c1)OCO2 224115603 AGGIJPCBDNQJMT-UHFFFAOYSA-N 454.932 2.810 0 40 JFAB CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCC3(c4ccccc4)CCOCC3)c2)CC1 224197241 YPYPWBPLRCEYNA-UHFFFAOYSA-N 492.041 2.754 0 40 JFAB C[C@H](Oc1ccc2ccccc2c1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 224468606 SATKOWGMVDXJAC-IBGZPJMESA-N 484.574 2.823 0 40 JFAB CC[C@@H](C(=O)NCc1cccc(CN2CCOCC2)c1)N(c1ccccc1F)S(C)(=O)=O 224746597 ABGRBXKTMVFAJT-NRFANRHFSA-N 463.575 2.519 0 40 JFAB COc1ccc(S(=O)(=O)N(C)CC(=O)NCCSc2nc(-c3ccccc3)n[nH]2)cc1Cl 226047343 SUCGLOJYSJMKQP-UHFFFAOYSA-N 496.014 2.663 0 40 JFAB CC(=O)N[C@@]12CN(CC(=O)Nc3ccc4c(c3)nc(C)n4C)CC[C@@H]1[C@@H](c1ccccc1)N(C)C2 257225933 FILMLFZKAHQRQE-XCRWMPKNSA-N 474.609 2.704 0 40 JFAB CN(C[C@]1(O)CCN(c2cccc3nccn23)C1)C(=O)c1cccc(OCCN2CCCC2)c1 257280202 OJYDFWDQRMXVEF-AREMUKBSSA-N 463.582 2.522 0 40 JFAB COc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1 260902179 ONEOHMPEGMIKBQ-HXUWFJFHSA-N 489.638 2.959 0 40 JFAB Cc1cccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NC[C@H]4CCCO4)CC3=O)cc2)c1C 408614316 ATZFOSLEATXJMI-DENIHFKCSA-N 465.550 2.969 0 40 JFAB CCS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NC(C)(C)C)c1ccc2c(c1)OCCO2 408702873 JFNJBRNYISVMQX-UHFFFAOYSA-N 475.567 2.781 0 40 JFAB CCOc1cc(CN(C)C[C@@H](O)COc2ccc(OC)cc2)ccc1OCCN1CCOCC1 585271298 DXAKAHCIPIMMHF-JOCHJYFZSA-N 474.598 2.677 0 40 JFAB COC(=O)C[C@H](c1cc2cc3c(cc2nc1O)OCO3)c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O 604405848 WKGMVACJMVVCIE-MRXNPFEDSA-N 492.488 2.506 0 40 JFAB biogenic CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1 625762 NJVPVQWSYOLCNW-FBHQFGEZSA-N 464.543 2.816 0 40 JFAB CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(C)C(=S)N2NC(=O)c2ccc(Cl)cc2)cc1 720856 MNTJLNFDLPPIHD-QGZVFWFLSA-N 488.953 2.618 0 40 JFAB CCOC(=O)CNC(=O)/C(=C/c1ccc(OC)cc1)NC(=O)c1cccc(Br)c1 2117319 BZDZRSNWBNKLIY-WQRHYEAKSA-N 461.312 2.908 0 40 JFAB Cc1cc(Cl)c2c(c1)[C@]1(N[C@@H](CCC(=O)O)[C@H]3C(=O)N(C4CCCCC4)C(=O)[C@H]31)C(=O)N2 2225920 VTFNBIPKWOXURJ-XQNUDUSMSA-N 459.930 2.566 0 40 JFAB CC(=O)c1ccc(NC(=O)N[C@H]2CO[C@@H]3[C@H](OC(=O)Nc4cccc(C(C)=O)c4)CO[C@H]23)cc1 4222856 XADYZZGLNXYYPF-DXBBTUNJSA-N 467.478 2.997 0 40 JFAB biogenic,in-vitro COc1ccc2[nH]c(=O)c(CN(CCCO)C(=S)NCCc3ccc(OC)c(OC)c3)cc2c1 6282508 JDIYCGVTRCPUSH-UHFFFAOYSA-N 485.606 2.856 0 40 JFAB S=C(N=P(c1ccccc1)(N1CCOCC1)N1CCOCC1)NCc1cn2ccccc2n1 9086932 XMKNWFRFADENST-UHFFFAOYSA-N 484.566 2.730 0 40 JFAB O=C(CCN1C(=O)NC2(CCCC2)C1=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 9223103 OOSPKQFVDMTIKT-UHFFFAOYSA-N 454.449 2.735 0 40 JFAB CC(C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)N1CCN(c2ccccc2)CC1 9512017 HOUWLSBGSWISDA-QFIPXVFZSA-N 457.958 2.986 0 40 JFAB O=C(CSc1nnnn1C1CCCC1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl 9764482 ZSRSEWJNVABUDC-UHFFFAOYSA-N 471.008 2.957 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCCSc1ccc(C)cc1 9889030 WIMIJLXZFBSXSE-UHFFFAOYSA-N 450.582 2.547 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccccc43)c(=O)n2[C@H]1c1ccc(Cl)cc1 10272171 SPBZQSQUUSSEPV-HQMFNGAOSA-N 479.945 2.774 0 40 JFAB COC(=O)C1=C(CS(=O)(=O)c2ccc(OC)c(Cl)c2)NC(=O)N[C@H]1c1ccc(C)cc1 10273033 YYRWCXBOSFCAMG-IBGZPJMESA-N 464.927 2.912 0 40 JFAB C[C@@H](OC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)C(=O)Nc1ccccc1 10793947 URNNXEBJLYHYHB-CQSZACIVSA-N 452.916 2.545 0 40 JFAB CCCc1cc(=O)oc2cc(OCC(=O)NCCC(=O)N3CC[C@]4(O)CCCC[C@@H]4C3)ccc12 11866994 FLIUMQRYYCMZRJ-NIYFSFCBSA-N 470.566 2.784 0 40 JFAB CCOC(=O)CN1CCS(=O)(=O)c2c(F)c(F)c(C(=O)Nc3cccc(F)c3)c(F)c21 12324857 ONYLPNNXTAOGCE-UHFFFAOYSA-N 460.405 2.652 0 40 JFAB C[C@H](OC(=O)c1cc(F)cc(F)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 12548472 VXOBVVYADKPADN-LBPRGKRZSA-N 462.434 2.740 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(N4CCCC4)c(C)c3)CC2)cc1 12562386 ZHNJNOKJGOTOCX-UHFFFAOYSA-N 456.612 2.849 0 40 JFAB CCOC(=O)C1=C(COC(=O)CCc2nc(-c3ccco3)no2)NC(=O)N[C@H]1c1ccc(C)o1 12794722 JRERAVIXMSVYCC-IBGZPJMESA-N 470.438 2.578 0 40 JFAB Cc1cccc(NC(=O)c2ccccc2NC(=O)CNC(=O)C(=O)NCCc2cccs2)c1 12816019 UMMSKJPTLIGURO-UHFFFAOYSA-N 464.547 2.722 0 40 JFAB CC1CCN(C(=O)[C@H](C)OC(=O)c2cccc(C(=O)O[C@H](C)C(=O)N3CCC(C)CC3)n2)CC1 12985827 VJAPKTDFGPSYFI-KDURUIRLSA-N 473.570 2.689 0 40 JFAB COc1ccc(CCNC(=O)N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)cc1OC 13017223 HWMXTDFBSHCGMU-UHFFFAOYSA-N 467.975 2.616 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(=O)O)cc3)c(=O)n2[C@H]1c1ccc(F)cc1 13139596 XNKILWFYEHUPLW-YWFITGJYSA-N 466.490 2.636 0 40 JFAB CC1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N(CC(=O)Nc3ccccc3)C3CC3)cc2)CC1 13496984 CSNMEWRSNNNZPM-UHFFFAOYSA-N 491.635 2.899 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)NC[C@@H](c3cccc(F)c3)N(C)C)c2c1 14072503 UCEADEOBUKIIMB-QFIPXVFZSA-N 488.585 2.730 0 40 JFAB CC(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)[C@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)cc1 14125668 ONMQPDIOQFSEDX-AEFFLSMTSA-N 483.546 2.621 0 40 JFAB C[C@]1(C(=O)N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)CC1(Cl)Cl 14245380 VPBDPDVSPOUNOE-CQSZACIVSA-N 456.189 2.866 0 40 JFAB O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 15931828 IUWOZKZZQBIKPG-UHFFFAOYSA-N 495.388 2.696 0 40 JFAB COc1cc(Cl)c(C)cc1NC(=O)Cn1c(=O)n(CCc2ccccc2)c(=O)c2nccnc21 16843350 NPVURCPDPDPBHZ-UHFFFAOYSA-N 479.924 2.805 0 40 JFAB COc1ccc(-c2nnc([C@H](C)OC(=O)c3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)o2)cc1 18226509 VWZSHXKXWXRHEZ-INIZCTEOSA-N 487.534 2.993 0 40 JFAB COC(=O)c1ccc(CNC(=O)[C@@H](C)Sc2nnc(N3CCOCC3)n2-c2ccccc2C)cc1 21494178 JZJGLKXMABWWKV-GOSISDBHSA-N 495.605 2.996 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1ccc3[nH]c(=O)[nH]c3c1)n2CC 22017276 CVCVEAUDJXNDDZ-UHFFFAOYSA-N 484.582 2.828 0 40 JFAB C[C@@H]1CCCC[C@@]12NC(=O)N(CN1CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC1)C2=O 22788860 ZSTSYRVMAPCORH-OPAMFIHVSA-N 497.518 2.600 0 40 JFAB CCc1ccc(C(=O)Nc2ccc(-c3nnnn3C3CC3)cc2)cc1S(=O)(=O)N1CCOCC1 23113423 LUVLOVXKQONNNA-UHFFFAOYSA-N 482.566 2.511 0 40 JFAB Cc1nc(-c2cc(C)n(CC(=O)NCc3ccc(S(=O)(=O)N4CCOCC4)s3)c2C)cs1 23133853 UQUCUFYRBXEDMQ-UHFFFAOYSA-N 494.664 2.936 0 40 JFAB O=C(c1ccc(N2CCCS2(=O)=O)cc1)N1CCN(CCOc2ccc(Cl)cc2)CC1 32819191 NVVOQVYDPSLXMD-UHFFFAOYSA-N 463.987 2.717 0 40 JFAB CCCn1c(=O)c2sccc2n2c(CCC(=O)N3CCN(c4ccccc4OC)CC3)nnc12 35528700 YTDULOUCUINDIN-UHFFFAOYSA-N 480.594 2.806 0 40 JFAB CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)OCC(=O)NCc2ccco2)cn3C2CC2)CC1 51364305 WCKNZOAXDIVZEI-UHFFFAOYSA-N 496.539 2.684 0 40 JFAB C[C@@H](NCC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(S(C)(=O)=O)cc1 57273961 GRSWYSOQWJLRHT-GOSISDBHSA-N 493.651 2.944 0 40 JFAB CCOC(=O)C1=C(CN2CCC(N3CCCCC3)CC2)NC(=O)N[C@H]1c1cccc(OC)c1 57414723 OLDRZHHWDXBFLW-QHCPKHFHSA-N 456.587 2.817 0 40 JFAB COc1cccc(NC(=O)Cn2c(=O)n(Cc3ccccc3OC)c(=O)c3sccc32)c1 67205374 TUBPRNGHLYDSHR-UHFFFAOYSA-N 451.504 2.929 0 40 JFAB CCOc1cc([C@@H]2NC(=O)NC(CN3CCN(c4ccccc4F)CC3)=C2C(=O)OC)ccc1O 67285736 ADGOBXYHMHFMEG-QHCPKHFHSA-N 484.528 2.533 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cn1c(-c2cccs2)noc1=O 70016446 SGWGWPXNHOZYFW-UHFFFAOYSA-N 462.553 2.687 0 40 JFAB C[C@@H](C(=O)Nc1cccc(NS(=O)(=O)c2ccccc2)c1)N1C(=O)NC2(CCCC2)C1=O 78732713 PCOCQQHFCPJMSQ-HNNXBMFYSA-N 456.524 2.679 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 223449781 YZEVLYWAGQCCMB-NRFANRHFSA-N 451.523 2.625 0 40 JFAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)NCc1nc(-c2ccc(Cl)cc2)no1 223540682 DZUKEHCSIPWTGM-UHFFFAOYSA-N 478.958 2.898 0 40 JFAB CC(C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 224639018 KCAVFTDEDIGZPP-INIZCTEOSA-N 491.997 2.817 0 40 JFAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 225371902 NYBRHLCZPJHKDW-VQTJNVASSA-N 489.638 2.956 0 40 JFAB COc1ccc(CN(C)[C@H]2CN(CC(=O)Nc3ncc(Cc4ccccc4F)s3)C[C@@H]2O)cc1 257257923 KRQRAVASDPZLOX-GOTSBHOMSA-N 484.597 2.997 0 40 JFAB CCc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](CC)C(=O)NC)S(C)(=O)=O)cc1 260864224 ZMHRYBCVNHJZAU-OAQYLSRUSA-N 463.575 2.708 0 40 JFAB CCOC(=O)N1CCN(S(=O)(=O)c2ccc(OC)c(NC(=O)c3ccccc3F)c2)CC1 408557165 LSVGVWJOHLPDJP-UHFFFAOYSA-N 465.503 2.549 0 40 JFAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccc(I)cc2)cc1 408595548 QSDDTWBFAUYZLL-LBPRGKRZSA-N 474.320 2.995 0 40 JFAB CNC(=O)[C@H]1CN(CCc2ccccc2)CCN1C(=O)c1cccc(Nc2nc(C)cc(C)n2)c1 585261943 CKEBJXDYRVUCEF-XMMPIXPASA-N 472.593 2.952 0 40 JFAB CSCC[C@H](NC(=O)CC1(c2oc(C)cc(=O)c2O)CCOCC1)c1nnc2ccccn12 1547138290 GCHXHYPHNPEILJ-INIZCTEOSA-N 472.567 2.745 0 40 JFAB biogenic Cc1cc(S(N)(=O)=O)ccc1CNC(=O)NCCN(Cc1ccccc1)c1ccccn1 1681845010 ONSXDDSJLDLKPE-UHFFFAOYSA-N 453.568 2.543 0 40 JFAB O=C(Oc1cccc(NC(=O)c2ccco2)c1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 990406 VDQLQDWVCBYCLB-UHFFFAOYSA-N 474.466 2.911 0 40 JFAB CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C(=O)[C@H]12 1092942 XVLQOVRSYDPPQA-CUYVQJCZSA-N 473.787 2.624 0 40 JFAB Cn1c(N)c(C(=O)COC(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)c(=O)n(C)c1=O 3302516 YRWCXOPRWLKTED-UHFFFAOYSA-N 473.938 2.652 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(C)=O)cc1 3352740 BQTDFQLCMWZJQU-JOCHJYFZSA-N 456.568 2.884 0 40 JFAB COc1cccc(NC(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2nnnc2SCc2ccco2)c1 4259328 ZRBBMUOENUSIFA-BSDSXHPESA-N 459.484 2.523 0 40 JFAB biogenic,in-vitro COc1ccccc1C(=O)Nc1ccc(=O)n2c1[C@@H]1C[C@@H](CN(C3CCN(C(C)=O)CC3)C1)C2 8300417 MKTJWIDONUHJMO-RBUKOAKNSA-N 464.566 2.539 0 40 JFAB biogenic,in-vitro Cc1ccccc1NC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 8440400 HEKYDVPQCYJGGM-QHCPKHFHSA-N 499.614 2.698 0 40 JFAB O=C(C1CCC(Cn2c(=O)c3sccc3n(Cc3ccccc3)c2=O)CC1)N1CCOCC1 8605915 SZEQOTJRYDMSNL-UHFFFAOYSA-N 467.591 2.938 0 40 JFAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)c3cc(C)n(C[C@H]4CCCO4)c3C)C2=O)cc1OC 8753772 CTXSYIDCQRFNAQ-CJAUYULYSA-N 469.538 2.951 0 40 JFAB CC(=O)[C@H](Cc1ccccc1)NC(=O)CSc1nnc([C@H]2COc3ccccc3O2)n1C 8936554 FWQGNJBGZOVWMF-FXAWDEMLSA-N 452.536 2.736 0 40 JFAB CN1CCN(S(=O)(=O)c2ccc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)nc2)CC1 9127597 LLLZDTQQDCKUED-UHFFFAOYSA-N 491.661 2.929 0 40 JFAB O=C(CSc1nnc(NC[C@H]2CCCO2)s1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9254351 PUMHMOSXASBDFX-OAHLLOKOSA-N 483.641 2.644 0 40 JFAB COc1cc(NC(=O)C2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)cc(OC)c1OC 9410427 FDCTURODXVBKLB-UHFFFAOYSA-N 492.579 2.757 0 40 JFAB COc1ccccc1NS(=O)(=O)c1ccc(O)c(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1 9491593 BOURHYSBRHGIKI-UHFFFAOYSA-N 492.531 2.774 0 40 JFAB C[C@@H](Sc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1)c1nc2ccccc2c(=O)[nH]1 9618826 FQCGUDBEIGVEHN-CQSZACIVSA-N 499.574 2.847 0 40 JFAB Cn1c(=O)c2c(ncn2CCSc2nnc(Cc3cccs3)n2C2CCCCC2)n(C)c1=O 9715125 OZPVCTBWHRQLFI-UHFFFAOYSA-N 485.639 2.975 0 40 JFAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)COC(=O)c2nccnc2N)cc1OC 10141043 VFYJBQAWCDWNLZ-OAHLLOKOSA-N 467.507 2.672 0 40 JFAB O=C(Cn1nnc(-c2cccc(C(F)(F)F)c2)n1)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 10402957 LHFBNEZOZRRGRS-KRWDZBQOSA-N 465.457 2.579 0 40 JFAB COc1ccc2cc(CN(C)C(=O)COC(=O)CN3C(=O)[C@H]4CCCC[C@@H]4C3=O)ccc2c1 10783713 FLXQZGPPRDVVNU-SFTDATJTSA-N 452.507 2.525 0 40 JFAB COC(=O)COc1ccc(S(=O)(=O)Nc2ccc3ncn(Cc4ccccc4)c(=O)c3c2)cc1 12417640 QUDOBDJNZGSUKD-UHFFFAOYSA-N 479.514 2.797 0 40 JFAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1NC[C@H]1CCCO1)C1CCCCC1 12526776 WWFHWLWGLPRALX-GOSISDBHSA-N 451.589 2.817 0 40 JFAB CCOC(=O)C1=C(COC(=O)c2ccc(N3CCCC3=O)cc2)NC(=O)N[C@H]1c1cccs1 12723386 MXOFRNJMQYBTLS-FQEVSTJZSA-N 469.519 2.903 0 40 JFAB COc1ccc(OCCN2CCN(C(=O)NCc3ccc(NC(=O)C4CC4)cc3)CC2)cc1 12751655 MFFKWRGDDMOSCF-UHFFFAOYSA-N 452.555 2.950 0 40 JFAB CCN(Cc1ccc2c(c1)OCO2)C(=O)CN1C(=O)N[C@](CC)(c2ccc(OC)cc2)C1=O 12794372 NSZOHXDBFAQZOL-XMMPIXPASA-N 453.495 2.630 0 40 JFAB Cc1nnc(SCC(=O)NCCN2C(=O)S/C(=C\c3ccc4c(c3)OCO4)C2=O)s1 13137867 WVLOCNMEFUAEAM-AUWJEWJLSA-N 464.550 2.520 0 40 JFAB CCOc1ccccc1-n1nnnc1SCC(=O)N[C@@H](C)c1ccc(-n2cncn2)cc1 14086432 JYMGPXCZOQCQLB-HNNXBMFYSA-N 450.528 2.611 0 40 JFAB COc1ccc(OC[C@@H](O)CNC2CCN(C[C@H](O)Cn3ccc4ccccc43)CC2)cc1 15022306 PCHFZIUQJBKFIR-GOTSBHOMSA-N 453.583 2.505 0 40 JFAB Cc1n[nH]c(C)c1S(=O)(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC(F)(F)F 16051128 SEULDRXNIRLACR-UHFFFAOYSA-N 496.533 2.943 0 40 JFAB Cc1ccc(S(=O)(=O)CCC(=O)O[C@@H](C)C(=O)N2c3ccccc3NC(=O)C2(C)C)cc1 16073220 RSPOIQYJYPWQJD-INIZCTEOSA-N 458.536 2.854 0 40 JFAB CC[C@H](C)OC(=O)[C@H](C)OC(=O)OCCOCCOC(=O)O[C@H](C)C(=O)O[C@H](C)CC 16891085 ABXWTRBPSFPYRM-GEEKYZPCSA-N 450.481 2.770 0 40 JFAB COc1ccc([C@H](C)NC(=O)COc2ccc(S(=O)(=O)NC(C)C)cc2C)cc1OC 20021737 GXAHOPPCBYZDIG-INIZCTEOSA-N 450.557 2.955 0 40 JFAB Cc1ccc(CN[C@H](NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)C(Cl)(Cl)Cl)cc1 20282303 UNJSRKLDBLTKOV-GOSISDBHSA-N 490.796 2.742 0 40 JFAB C[C@H]1Cc2cc(C(=O)Nc3nc(CN4C[C@@H](C)O[C@H](C)C4)cs3)ccc2N1S(C)(=O)=O 22302047 LLWCRDPKRUDCGX-RRFJBIMHSA-N 464.613 2.715 0 40 JFAB O=C(CN1CCN(c2ncnc3sccc23)CC1)N1CCN(Cc2c(F)cccc2Cl)CC1 25043178 LHTKILGSXHLLRY-UHFFFAOYSA-N 489.020 2.950 0 40 JFAB O=C(CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)/N=c1\sccn1Cc1ccccc1F 26385600 CHRJMSPUHAYQGK-KJHJVXMBSA-N 450.495 2.558 0 40 JFAB Cc1cc(NC(=O)[C@H](C)SCC(=O)NCCCN2CCN(C)C[C@@H]2c2ccccc2)no1 29999932 XSMYXSITIWYMKE-AZUAARDMSA-N 459.616 2.538 0 40 JFAB CCOC(=O)c1cccc(NC(=O)[C@@H]2[C@@H]3C=C[C@@]4(O3)[C@H]2C(=O)N2[C@H]4[C@H](C)C(=O)C[C@@H]2c2ccco2)c1 35485261 NSUJNRIEBKWESB-UNJHAKNSSA-N 490.512 2.896 0 40 JFAB Cc1cc(C(=O)[C@H](C)OC(=O)[C@H](C)NC2=NS(=O)(=O)c3ccccc32)c(C)n1Cc1ccco1 39569401 MBQHUUXZYADKBZ-RDJZCZTQSA-N 483.546 2.988 0 40 JFAB CCN(CC(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1)S(=O)(=O)c1ccc(Cl)cc1 39985859 NRWJZSDRBYGRMC-UHFFFAOYSA-N 468.915 2.563 0 40 JFAB O=c1cc(CN2CCN(S(=O)(=O)c3cccs3)CC2)nc2sc(-c3cccc(F)c3)nn12 41077462 HEFDYLXPACVUQN-UHFFFAOYSA-N 491.595 2.525 0 40 JFAB COC(=O)C1=C(CN2CCN(c3cccc(C)c3)CC2)NC(=O)N[C@@H]1c1cccc(OC)c1 57414605 NFZZDOFMQLIUDL-HSZRJFAPSA-N 450.539 2.607 0 40 JFAB CCOC(=O)Cn1nnnc1CN(Cc1ccc(C)cc1)Cc1cc2cc(C)ccc2[nH]c1=O 57642937 JIZHESLUTPHXFJ-UHFFFAOYSA-N 460.538 2.897 0 40 JFAB CN(C)CCN(CC(=O)OC(C)(C)C)C(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1 58424037 QHTSVFZNOOIRFP-UHFFFAOYSA-N 481.659 2.526 0 40 JFAB CCOc1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3c2c(C)nn3CC)cc1 64817683 WBRZOVVSCVQVDP-UHFFFAOYSA-N 479.512 2.913 0 40 JFAB CCNC(=O)[C@H]1CCCN(c2nc3ncn(CC(=O)Nc4c(C)cccc4Cl)c(=O)c3s2)C1 67226356 NMWROUTYOVSJOS-AWEZNQCLSA-N 489.001 2.806 0 40 JFAB O=C(Nc1ccc(-c2nc(C3CC3)n[nH]2)cc1)c1cccc(CN2CCS(=O)(=O)CC2)c1 78729463 MBOCNEYYTHZINS-UHFFFAOYSA-N 451.552 2.832 0 40 JFAB COCCn1/c(=N/C(=O)CSCC(=O)NC2CCCCC2)sc2cc(OC)ccc21 100825358 MTJVIPIGIULACQ-LNVKXUELSA-N 451.614 2.967 0 40 JFAB COc1ccc(CCNc2ccc(C(=O)O)cc2S(=O)(=O)NC[C@H]2CCCO2)cc1OC 217500126 TYUPUMSTIHZHDZ-QGZVFWFLSA-N 464.540 2.514 0 40 JFAB COC(=O)[C@H]1CN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3c(C)cc(C)cc3C)C2)c2ccccc2O1 222564904 AWCRHEUYGHANGY-DENIHFKCSA-N 486.590 2.980 0 40 JFAB COc1cccc(-c2noc(CN(C)C(=O)CN(Cc3ccccc3Cl)S(C)(=O)=O)n2)c1 222566416 LUCQZVAAXHEYCC-UHFFFAOYSA-N 478.958 2.819 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 222982063 SUTVOMXJHYCSAU-HXUWFJFHSA-N 466.003 2.968 0 40 JFAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 225566527 CUCBIPKWACTJSK-GOSISDBHSA-N 495.045 2.895 0 40 JFAB O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C[C@H]1CCCO1)N1CCc2ccccc21)OCO3 231657553 XPTRXFOUBVFDIP-UZUQRXQVSA-N 472.505 2.574 0 40 JFAB O=C(Nc1ccccc1)[C@H]1[C@@H]2C(=O)N(Cc3cccnc3)[C@@H](C(=O)NC3CCCCC3)[C@@]23C=C[C@H]1O3 245229578 BHXYDEVEZPKUAB-KIXIZIRYSA-N 486.572 2.820 0 40 JFAB O=C(CN1C(=O)S/C(=C\c2ccc(C(=O)O)cc2)C1=O)Nc1ccccc1N1CCOCC1 409208599 CTWZPVIHHMLUPL-UYRXBGFRSA-N 467.503 2.896 0 40 JFAB COc1ccccc1NC(=O)CN1C(=O)S/C(=C/c2cccc(OC)c2OCC(=O)O)C1=O 409341076 DMNJMQHCJHXPHL-LICLKQGHSA-N 472.475 2.842 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3O)c(=O)n2[C@@H]1c1ccc(OC)cc1 653491 XEGKJKQLAIBKJX-CNSVBDKNSA-N 450.516 2.513 0 40 JFAB O=S(=O)(c1ccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1)N1CCCCCC1 922825 QLBMZPJAXDSBOE-UHFFFAOYSA-N 481.615 2.901 0 40 JFAB COC(=O)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCCN(C)C)CC(=O)N32)cc1 2122742 QYGVZZPWWVRIMW-WIOPSUGQSA-N 474.561 2.591 0 40 JFAB biogenic COc1cc(OC)cc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)c1 2494172 ZTRSZKLLRIAMRQ-UHFFFAOYSA-N 458.496 2.791 0 40 JFAB Cc1cccc(C)c1NC(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1 3250705 QUWINFDIQNMTMB-DHZHZOJOSA-N 458.536 2.519 0 40 JFAB C[C@@H](C(=O)Nc1ccc(N(C)C)cc1)N(Cc1cccnc1)C(=O)CN1C(=O)C(=O)c2ccccc21 3771067 SOMMYHHIYZQEMZ-SFHVURJKSA-N 485.544 2.733 0 40 JFAB COC(=O)Cc1cc(=O)[nH]c(SCC(=O)N2N=C(c3ccc(C)cc3)C[C@H]2c2ccco2)n1 9049386 XADJKEYKWVSMEN-SFHVURJKSA-N 466.519 2.857 0 40 JFAB CCOC(=O)C1CCN(C(=O)COC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)CC1 9284875 YSVHALGRZMCAMP-UHFFFAOYSA-N 462.506 2.893 0 40 JFAB CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 9362478 BOIUFCJHEFVCLY-INIZCTEOSA-N 473.551 2.616 0 40 JFAB CCOC(=O)C1=C(COC(=O)[C@@]2(C)CC2(Cl)Cl)NC(=O)N[C@@H]1c1ccc(OC)cc1 9544950 HPVCEHIVZFEDGG-DNVCBOLYSA-N 457.310 2.993 0 40 JFAB CC1CCC2(CC1)NC(=O)N(NC(=O)CSc1nnc(N3CCCCC3)n1-c1ccccc1)C2=O 10037813 OZQZMSIXWXWFIO-UHFFFAOYSA-N 497.625 2.882 0 40 JFAB O=c1c(Cl)c(N2CCC(NS(=O)(=O)c3cccs3)CC2)cnn1-c1ccccc1 10044562 OHFGFWZCXNFWKB-UHFFFAOYSA-N 450.973 2.895 0 40 JFAB CCOc1ccccc1N(CC(=O)N1CCN(C)CC1)S(=O)(=O)c1ccc(Cl)cc1 12412482 RCYDZIGRWHZUGD-UHFFFAOYSA-N 451.976 2.708 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)N[C@H](c3cccc(F)c3)c3nccn3C)c2)C[C@@H](C)O1 12520314 OKCNAVSJGKDNQA-HYFFOGBASA-N 486.569 2.877 0 40 JFAB Cc1ccc(C)c(OCC(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c1 12595375 ODVFYFJCOCPGTH-UHFFFAOYSA-N 496.585 2.912 0 40 JFAB Cn1ccnc1[C@H](NC(=O)CNC(=O)c1ccc(N2CCCC2=O)cc1)c1ccc(Cl)cc1 12603188 YXIKVYSLTZIQMY-JOCHJYFZSA-N 465.941 2.836 0 40 JFAB C[C@@H]1Cc2cc(C(=O)NCC(=O)Nc3ccccc3Br)ccc2N1S(C)(=O)=O 12757667 WZYSAHKWSZQUJW-GFCCVEGCSA-N 466.357 2.528 0 40 JFAB O=C(COc1ccc2ccccc2c1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 12784888 JFGWJDZPFNRHKP-UHFFFAOYSA-N 482.558 2.913 0 40 JFAB C[C@@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CC(=O)Nc2ccccc2Cc2ccccc2)C1=O 12792167 VDABGXQIXROKAP-SANMLTNESA-N 481.516 2.659 0 40 JFAB CCCN(C(=O)CSCC(=O)Nc1cccc(C)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 13009769 VKNCFAIWMHFLDN-UHFFFAOYSA-N 495.605 2.590 0 40 JFAB COCCn1nnnc1[C@@H](c1ccc(OC)cc1)N1CCN(c2nc3ccccc3s2)CC1 13496343 TUMQJAFNXGMXCR-OAQYLSRUSA-N 465.583 2.849 0 40 JFAB Cc1oc2c(C)c3oc(=O)c(CC(=O)NCC(=O)N4CCC(C(=O)O)CC4)c(C)c3cc2c1C 13591268 SQAZEAFVHVPGAB-UHFFFAOYSA-N 468.506 2.755 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)N[C@H]3CCN(Cc4ccccc4)C3)c2c1 14043243 MLWSCQLRSJXTRS-IBGZPJMESA-N 482.606 2.563 0 40 JFAB C[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)NC[C@H](c3cccs3)N3CCOCC3)cc2)C1 14120241 OIECETOFNCRWLN-WIYYLYMNSA-N 477.652 2.972 0 40 JFAB Cc1ccc([C@H](CNC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)N2CCOCC2)o1 14247057 XUQNTYPWCBLEIW-NRFANRHFSA-N 475.611 2.874 0 40 JFAB Cc1occc1-c1nnc(SCC(=O)N2CCCc3cc(S(=O)(=O)N(C)C)ccc32)n1C 16810529 UDAGNZHWCFOMKP-UHFFFAOYSA-N 475.596 2.705 0 40 JFAB CCS(=O)(=O)N1CCC(C(=O)Nc2ccnn2Cc2cc(Br)cs2)CC1 19311609 CQDDOCOWPAPZCE-UHFFFAOYSA-N 461.407 2.756 0 40 JFAB COCCn1nnnc1[C@H](c1ccc(OC)c(OC)c1)N1CCN(c2nc3ccccc3s2)CC1 19593925 PQHZGVWBSPIHSE-QFIPXVFZSA-N 495.609 2.858 0 40 JFAB CCOc1ccccc1CNC(=O)CN(c1ccc(I)cc1)S(C)(=O)=O 20460337 BKYBFGYNMKFXEU-UHFFFAOYSA-N 488.347 2.772 0 40 JFAB COc1ccc(NC(=O)CN2C(=O)CCOc3ccccc32)cc1S(=O)(=O)N1CCCCC1 21200941 OFTPRKYRPJDQGA-UHFFFAOYSA-N 473.551 2.624 0 40 JFAB COc1cc2c(cc1NC(=O)C1=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC1)oc1ccccc12 22377124 FZTAQOIQFBRSBV-CYBMUJFWSA-N 455.492 2.699 0 40 JFAB O=C1NC2(CCCCCC2)C(=O)N1CN1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 23761011 LCYJQSCPVCLNEF-UHFFFAOYSA-N 488.532 2.614 0 40 JFAB O=C(C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)N1CCn2c1nc1ccccc12 29377502 PDFBUBLMOCLPMU-UHFFFAOYSA-N 456.432 2.756 0 40 JFAB C[C@@H](OC(=O)[C@@H](C)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O)C(=O)N1CC(=O)Nc2ccccc21 32774419 MJYCCRITWSCDLO-GHMZBOCLSA-N 490.299 2.895 0 40 JFAB CCN1CCN(S(=O)(=O)c2ccc(NC(=O)[C@]34CCC(=O)N3c3ccccc3S4)cc2)CC1 32845066 NEHZAKMYILNCCP-HSZRJFAPSA-N 486.619 2.580 0 40 JFAB CCOc1ccc2nc(NC(=O)CN3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)sc2c1 34888564 HNUGGOUOXFCCEK-UHFFFAOYSA-N 478.571 2.779 0 40 JFAB COCC(=O)Nc1ccc(F)c(N(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)c1 40114378 XPXCMVTWPWHKSN-UHFFFAOYSA-N 478.523 2.995 0 40 JFAB CCOC(=O)N1CCN(C(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2)CC1 44791990 FBLBARUYTZEMRQ-UHFFFAOYSA-N 459.568 2.799 0 40 JFAB O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccc2cc[nH]c2c1 44920156 AEAZPHYAXUZAQY-UHFFFAOYSA-N 458.515 2.559 0 40 JFAB COC(=O)c1ccc(NC(=O)Cn2c(=O)n(CCc3cccs3)c(=O)c3ccccc32)cc1 57473314 CJLRDCSKVGHJQY-UHFFFAOYSA-N 463.515 2.893 0 40 JFAB CCOC(=O)[C@H]1CCCN(C(=O)Cn2c(=O)n(-c3ccc(C)c(C)c3)c(=O)c3sccc32)C1 57491074 URSGBDZEQVJLNB-KRWDZBQOSA-N 469.563 2.632 0 40 JFAB CCCCN(CC)c1ccc(C(=O)N(CCOC)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)cc1 58434400 IBKOCLDFXCBLKI-UHFFFAOYSA-N 459.591 2.694 0 40 JFAB O=C([C@H]1CCCN(c2ccc(-n3ccnc3)nn2)C1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 62022881 UJPOYTRSXBHQHW-KRWDZBQOSA-N 486.502 2.641 0 40 JFAB CSc1cccc(NC(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3CN2CCN(c3ncccn3)CC2)c1 67870882 FXGIQJBRWHWKIR-JAXLGGSGSA-N 481.670 2.853 0 40 JFAB biogenic,in-vitro COCCn1c(C)cc(/C=c2\sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OC)=C(C)N=3)c1C 98086668 NKARSOLLFJSBPG-SQWSFHKJSA-N 471.604 2.534 0 40 JFAB Cc1cc(C)c(S(=O)(=O)N2CCN([C@@H]3CC(=O)N(c4ccccc4Cl)C3=O)CC2)c(C)c1 102875787 IYIZBFLOALSXRD-HXUWFJFHSA-N 475.998 2.904 0 40 JFAB C[C@H]1CCCN(c2nc(=O)c3c([nH]2)NC(=O)C[C@H]3C(=O)Nc2ccc(Br)cc2)C1 139076827 ONHWUSZHQGLPCY-SMDDNHRTSA-N 460.332 2.833 0 40 JFAB COc1cccc(OC)c1CNC(=O)COc1ccc(S(=O)(=O)NCC(C)C)cc1C 222758748 KDISDVKYULBWIC-UHFFFAOYSA-N 450.557 2.642 0 40 JFAB Cc1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1OCC(=O)NCCSc1ncn[nH]1 222786553 XGVZGNISMIKWMC-UHFFFAOYSA-N 487.607 2.542 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 223453448 JNBIFQYPXUPIMY-QFIPXVFZSA-N 475.611 2.649 0 40 JFAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)N[C@H](C)c3ccc(S(C)(=O)=O)cc3)CC2)cc1 223865784 SMSZEPUZAZTOLE-GOSISDBHSA-N 478.636 2.818 0 40 JFAB O=C1NC(=O)/C(=C\c2ccc(OCc3ccc(C(=O)O)cc3)c(I)c2)N1 408783675 PYURHDJKGQQDCH-RIYZIHGNSA-N 464.215 2.749 0 40 JFAB CCOc1ccccc1N(CC(=O)N1CCN(c2cccc(Cl)c2)CC1)S(C)(=O)=O 409134379 OKGSBQCJTDGJSF-UHFFFAOYSA-N 451.976 2.854 0 40 JFAB CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)NCc1ccccc1 409154895 OTTWHAUCSAWVQB-UHFFFAOYSA-N 453.568 2.574 0 40 JFAB O=C(NCc1cccnc1)c1ccc2c(c1)[C@H](C1CCN(C(=O)Cc3ccccn3)CC1)C(=O)N2 585113238 PVOMEFPSFFTBCZ-VWLOTQADSA-N 469.545 2.924 0 40 JFAB Cc1ccc(C)c(OC[C@@]2(O)CN(Cc3ccc(OCCN4CCOCC4)cc3)CC[C@@H]2O)c1C 585285934 FLPDRWOUELDESP-XCZPVHLTSA-N 484.637 2.700 0 40 JFAB O=C(C[C@]1(COc2ccc(F)cc2)CN(C(=O)Cc2ccccc2Cl)CCO1)N1CCOCC1 585286285 YNSZAOHDDQEUCP-RUZDIDTESA-N 490.959 2.947 0 40 JFAB O=C1CC[C@@H](C(=O)NCc2ccccn2)NC(=O)c2cc(Cl)ccc2OCCCCCN1 643570598 GARVRHRVORKINR-IBGZPJMESA-N 458.946 2.609 0 40 JFAB CC(=O)OC[C@@H]1O[C@@H](c2cccc3c2c2ccccc2n3S(=O)(=O)c2ccccc2)[C@@H](O)[C@H]1O 5760713 JUURWDHVEPLGIB-LFBFJMOVSA-N 481.526 2.756 0 40 JFAB CC1CCN([C@@H](c2cc3cc4c(cc3nc2O)OCO4)c2nnnn2C[C@@H]2CCCO2)CC1 8671639 QLIAYYPNQCCFJM-KKSFZXQISA-N 452.515 2.656 0 40 JFAB O=C(O)CCNC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1Br 8843260 OVEOILRWGLHNHI-DHDCSXOGSA-N 461.268 2.540 0 40 JFAB Nc1cc(C(=O)OCC(=O)Nc2c(Cl)cc(S(N)(=O)=O)cc2Cl)ccc1Cl 9253974 LTNHXNRLPUVEET-UHFFFAOYSA-N 452.703 2.672 0 40 JFAB Cc1c(Cl)cccc1NC(=O)CNC(=O)[C@H]1CCCCN1C1=NS(=O)(=O)c2ccccc21 9478132 BZHJUMHWXMIMIY-GOSISDBHSA-N 474.970 2.707 0 40 JFAB CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(SCC(=O)Nc3cccc(F)c3)s2)cc1 9600146 ZJBMULYPMOKGLL-UHFFFAOYSA-N 495.583 2.911 0 40 JFAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NN2C(=O)N[C@@](C)(c3ccccc3)C2=O)c1 9642383 FMATXTCPHLRIOO-DEOSSOPVSA-N 478.530 2.624 0 40 JFAB CCOc1ccc(-n2c(-c3ccccc3)cn3c4c(=O)n(CCCO)c(=O)n(C)c4nc23)cc1 9713343 TWAPDWNMRPONOV-UHFFFAOYSA-N 459.506 2.587 0 40 JFAB CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)c2ccc(Cn3nnc4ccccc43)cc2)C1=O 9723158 AKESGWUXCJUFLE-RUZDIDTESA-N 454.490 2.982 0 40 JFAB O=C([C@@H]1CN(C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c2ccccc2O1)N1CCCCC1 9799472 GRJKVDDNAKFGMN-QHCPKHFHSA-N 483.590 2.891 0 40 JFAB Cc1ccc(N2C[C@H](C(=O)N3CCN(c4cnn(-c5ccccc5)c(=O)c4Cl)CC3)CC2=O)cc1 9866793 QFAAEMOBLLKNPZ-LJQANCHMSA-N 491.979 2.896 0 40 JFAB Cn1ccnc1[C@H](NC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)c1ccc(F)cc1 10656339 HCSVAINGXNLNBX-KSFYIVLOSA-N 450.470 2.589 0 40 JFAB O=C(Nc1ccccc1)C1CCN(C(=O)CSc2n[nH]c(=O)n2Cc2ccccc2)CC1 11724546 VBIUHGUGDNHDHH-UHFFFAOYSA-N 451.552 2.589 0 40 JFAB CCOc1ccc([C@@H](CNC(=O)c2cccc(N3C(=O)CCC3=O)c2)N2CCOCC2)cc1OC 12795969 CGZSZYKZMDFPPQ-OAQYLSRUSA-N 481.549 2.551 0 40 JFAB Cc1c(CCC(=O)N[C@@H]2CS(=O)(=O)C[C@H]2O)c(=O)oc2cc3occ(-c4ccccc4)c3cc12 12894280 JLPYAMKGRIMGKF-NHCUHLMSSA-N 481.526 2.721 0 40 JFAB biogenic COCCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NCCC(C)C)c1cccc(OC)c1 13030362 SIIFIQOFIPBWJB-XMMPIXPASA-N 467.570 2.819 0 40 JFAB COc1cc(NC(=O)[C@@H](C)N2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)cc(OC)c1 13039150 VTQKBBHPHBUPPX-GOSISDBHSA-N 461.584 2.654 0 40 JFAB CCOc1ccc2[nH]c(=O)c(CN(CCCO)[C@H](C)c3nnnn3Cc3ccco3)cc2c1 13510400 KSPRDNGPZBOPDW-MRXNPFEDSA-N 452.515 2.500 0 40 JFAB COc1cccc(C[C@@H](NC(C)=O)C(=O)NC2CCN(C(=O)c3ccc(Cl)cc3)CC2)c1OC 13565537 XJIHQXPKPWTUMJ-OAQYLSRUSA-N 487.984 2.825 0 40 JFAB COc1cccc(CNC(=O)[C@@H](NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)C(C)C)c1 13609268 AEBSFRGSNXXXDO-QHCPKHFHSA-N 487.622 2.553 0 40 JFAB Cn1c(SCC(=O)NN2C(=O)N[C@](C)(CCc3ccccc3)C2=O)nnc1-c1ccc(F)cc1 14075783 GNOKOWJQDWKSCX-HSZRJFAPSA-N 482.541 2.688 0 40 JFAB CCCn1c(=O)n(CCC(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)c2ccccc21 16541735 RSFUMLSYSBMVNM-UHFFFAOYSA-N 464.522 2.910 0 40 JFAB COCCCNC(=S)N(CCCN1CCOCC1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 19823252 MLCHDFRCIYBTQE-UHFFFAOYSA-N 460.644 2.580 0 40 JFAB CCN(CC)CCn1c(S)nc2cc(C(=O)N(CCO)Cc3ccccc3)ccc2c1=O 20645498 NWDCQPUTNDVTDN-UHFFFAOYSA-N 454.596 2.662 0 40 JFAB CCN(C(=O)c1ccc(C)c(NC(=O)c2ccco2)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 21337224 GNMHENZEQVVHJA-UHFFFAOYSA-N 487.516 2.988 0 40 JFAB C[C@@H]1Cc2cc(C(=O)OCCCCN3C(=O)c4ccccc4C3=O)ccc2N1S(C)(=O)=O 21492450 MSLHCOFFTTVYDY-OAHLLOKOSA-N 456.520 2.630 0 40 JFAB C[C@@H](c1nc2ccccc2s1)N1CCN(C(=O)c2ccccc2CN2C(=O)CNC2=O)CC1 22298262 JQKHEWPTQMPVSJ-INIZCTEOSA-N 463.563 2.867 0 40 JFAB Cc1ccc(N2C(=O)C[C@H](N3CCN([C@H]4CC(=O)N(c5ccc(C)cc5C)C4=O)CC3)C2=O)c(C)c1 22875383 SEMVNBKKJFGHGB-ZEQRLZLVSA-N 488.588 2.502 0 40 JFAB COc1ccc(Cl)cc1NC(=O)CSc1nc(=O)n(CCN2CCOCC2)c2c1CCCC2 22909095 PZMGFWYKZHGURF-UHFFFAOYSA-N 493.029 2.847 0 40 JFAB C[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2cc3c(cc2Br)OCCO3)C1=O 23075022 ADIJIAHBGSSSOS-FQEVSTJZSA-N 460.284 2.626 0 40 JFAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)Nc1ccc(Cl)cc1 23230858 YEDAZMRAAWEKEZ-UHFFFAOYSA-N 464.902 2.715 0 40 JFAB Cc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)c2c(C)noc2n1 25041593 HAAMEMZZTGUYGI-UHFFFAOYSA-N 485.385 2.810 0 40 JFAB CCS(=O)(=O)N1C[C@@H](C(=O)Nc2ccccc2C(=O)NCc2ccco2)Oc2ccccc21 26112661 RKYLHIWUZCHIRW-NRFANRHFSA-N 469.519 2.765 0 40 JFAB CCOC(=O)C1=C(Cn2cnc3ccc(Br)cc3c2=O)NC(=O)N[C@@H]1c1ccc(C)o1 31692681 OCJZHMSPPGACMC-GOSISDBHSA-N 487.310 2.932 0 40 JFAB CCCCN(CC(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1)Cc1nc2ccccc2c(=O)[nH]1 32664968 FEZXKUNWWXJTEZ-UHFFFAOYSA-N 480.521 2.737 0 40 JFAB Cc1ccc(C(=O)NC2CC2)cc1NC(=O)C(=O)NC1CCN(C(=O)C2CCCCC2)CC1 32937364 SDJOOLFAOKRSJT-UHFFFAOYSA-N 454.571 2.513 0 40 JFAB CC(=O)N1CCCc2cc(S(=O)(=O)N3CCC(C(=O)N4CCc5ccccc54)CC3)ccc21 33077367 OZGRELJMPJYJEV-UHFFFAOYSA-N 467.591 2.976 0 40 JFAB CC(C)(C)OC(=O)[C@H]1[C@@H](c2ccccc2)[C@@H](C(=O)OC(C)(C)C)[C@@]2(C[C@@]1(C)O)NNC(=S)N2 35323690 JLEORZPEHVPALO-FIROGVPISA-N 477.627 2.519 0 40 JFAB CC[C@H](C)[C@@H](NC(=O)c1ccccc1)C(=O)NCc1ccccc1OCC(=O)NC[C@@H]1CCCO1 36392605 GOIOYGULAJNGBM-KIVTUJJHSA-N 481.593 2.822 0 40 JFAB COC(=O)c1cccc(NC(=O)[C@H]2CCN(S(C)(=O)=O)c3cc(Cl)ccc3O2)c1C 38858262 OTMROTUHZQTMCD-GOSISDBHSA-N 452.916 2.991 0 40 JFAB COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Br)cn3)CC2)c1 40149846 ZWZPVZCVEVEMIB-UHFFFAOYSA-N 484.372 2.901 0 40 JFAB COc1ccc(NC(=O)C(=O)NCc2ccc(Cl)cc2)cc1N1CCCCS1(=O)=O 40285120 PSBMSJBTUAQCQT-UHFFFAOYSA-N 451.932 2.534 0 40 JFAB CCOCCCNC(=O)c1nc(-c2cccc(OC)c2)cc2c1nc(C)n2[C@H]1CCS(=O)(=O)C1 41104886 GSTIIDFNQXTDLV-SFHVURJKSA-N 486.594 2.931 0 40 JFAB O=C(N[C@@H]1CS(=O)(=O)C[C@H]1N1CCCC1)c1ccc(COc2ccc(Br)cc2)o1 62606694 IGSRFMWFODJDPR-QZTJIDSGSA-N 483.384 2.612 0 40 JFAB Cc1cc(C(F)(F)F)n2nc([C@@H]3CCN(C(=O)CS(=O)(=O)c4ccc(F)cc4)C3)cc2n1 72341324 GGSIETVMXRSOKL-CYBMUJFWSA-N 470.448 2.985 0 40 JFAB COCCn1ccc2c(NC(=O)C[C@@H]3NC(=O)N(Cc4ccc(OC)cc4)C3=O)cccc21 96114278 MAYWUKMQYSKQMW-FQEVSTJZSA-N 450.495 2.746 0 40 JFAB biogenic COc1ccc(N2C(=O)[C@@H]3N=NN(Cc4nc(-c5ccccc5Cl)no4)[C@H]3C2=O)cc1OC 101271716 JPRHKWCBFXBGKZ-QZTJIDSGSA-N 468.857 2.901 0 40 JFAB COC(=O)c1sc2ncn3nc(C45C[C@@H]6C[C@@H](C4)CC(n4ncnn4)(C6)C5)nc3c2c1C 103153993 QLNCHSUAFLQPTO-VRTLLEBXSA-N 450.528 2.668 0 40 JFAB C[C@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(NC(=O)CCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1 103265017 FCGFHBGLTVUDMJ-JWWGGVBKSA-N 473.595 2.918 0 40 JFAB COc1cc(N(CC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)S(C)(=O)=O)c(OC)cc1Cl 222723508 AGWPSUZGWMQQAI-ZDUSSCGKSA-N 484.958 2.772 0 40 JFAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 222964129 OOWJHWOWPGCPDZ-IBGZPJMESA-N 475.611 2.795 0 40 JFAB CC[C@@H](NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCOCC2)c1)c1ccc(OC)c(C)c1 223240275 DZMAVUWYXFZUOQ-HXUWFJFHSA-N 462.568 2.914 0 40 JFAB COc1ccc(S(=O)(=O)N(C)Cc2nc(-c3ccc(OC)c(OC)c3)no2)cc1NC(C)=O 223603140 QSUAJGGPELUWON-UHFFFAOYSA-N 476.511 2.542 0 40 JFAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)Nc1ccccc1C(=O)NCC(C)C 225559130 YERPQWHLHQHBSO-UHFFFAOYSA-N 461.584 2.903 0 40 JFAB C[C@@H]1CCCCN1c1cc(N2CCOCC2)nc(NC(=S)NCc2ccc3c(c2)OCO3)n1 226012269 XVWYSGCVLNMYIX-MRXNPFEDSA-N 470.599 2.907 0 40 JFAB COc1ccc([C@H]2CN(C(=O)c3cccc(NC(=O)c4cnn(C)c4)c3)CCN2C(C)=O)cc1 257231474 GGWFGPJBSSWOFO-HSZRJFAPSA-N 461.522 2.727 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC(C)C)cc1 260730681 KGJSEIUZBVZQCJ-GOSISDBHSA-N 463.575 2.697 0 40 JFAB O=C(CN1C(=O)[C@@H]2[C@@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21)NC[C@@H]1CCCO1 408652814 IJQNJUPRKRPANX-QYFDERNUSA-N 485.367 2.875 0 40 JFAB Cc1cc(O[C@@H](C)C(=O)Nc2cccc(C(=O)N3CCNC(=O)C3)c2)c2c(C)c(C)c(=O)oc2c1 1565524626 PRCHOCQTHDZDIU-KRWDZBQOSA-N 477.517 2.696 0 40 JFAB Cc1cc(C)n(CCc2nc3c4ccccc4nc(SCC(=O)NC[C@H]4CCCO4)n3n2)n1 2969187 GWRBKZWXSFVOPW-QGZVFWFLSA-N 465.583 2.721 0 40 JFAB CCCOC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)cc1 3360205 IKZCHUONWRZVPI-UHFFFAOYSA-N 450.488 2.666 0 40 JFAB COc1ccc2[nH]c(=O)c(CN(Cc3nnnn3CCc3ccccc3)C[C@H]3CCCO3)cc2c1 8617199 MHIAAQAOFQMLHH-HSZRJFAPSA-N 474.565 2.947 0 40 JFAB CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN2C(=O)N[C@](C)(c3ccccc3Cl)C2=O)c1 8647080 SFWJZQGKYGMNHY-HXUWFJFHSA-N 499.376 2.649 0 40 JFAB CCOC(=O)C1=C(CSc2ncnc3c2cnn3-c2ccc(F)cc2)NC(=O)N[C@@H]1CC 8718571 MTYGSTHQYWQJNA-OAHLLOKOSA-N 456.503 2.955 0 40 JFAB NC(=O)CN(C[C@H](O)Cn1c2ccccc2c2ccccc21)S(=O)(=O)c1ccc(Cl)cc1 8844668 RSQUALDVDSJTNQ-KRWDZBQOSA-N 471.966 2.985 0 40 JFAB CN(C(=O)CSc1nc(-c2ccccc2F)nc2c1c(=O)n(C)c(=O)n2C)c1ccccc1 8902007 HTOLTNVGSQVPSS-UHFFFAOYSA-N 465.510 2.588 0 40 JFAB NC(=O)c1ccsc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(F)cc1)C2=O 9284840 AAHSWPAQABUTEK-UHFFFAOYSA-N 467.434 2.582 0 40 JFAB CCOc1cc(C(=O)O[C@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)ccc1OCC(C)C 9384494 BWPLYUKRNVUHTP-OAHLLOKOSA-N 464.540 2.952 0 40 JFAB CN(C)S(=O)(=O)c1ccc(NC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)cc1 9463200 ODTOSIQMVMKSSD-UHFFFAOYSA-N 470.528 2.566 0 40 JFAB O=C(CSc1nncn1-c1ccccc1)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 9468295 LRLRZONQHLMSFS-UHFFFAOYSA-N 484.541 2.886 0 40 JFAB O=C(CC[C@@H]1NC(=O)N(CCc2c[nH]c3ccc(F)cc23)C1=O)Nc1ccc2c(c1)OCCO2 9547325 WTRMUFPNOFPWLU-IBGZPJMESA-N 466.469 2.960 0 40 JFAB COc1ccc(C)cc1N1C[C@@H](C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)CC1=O 9578971 QDJJUIGQIQCLHM-SFHVURJKSA-N 479.533 2.963 0 40 JFAB CCn1c(CN2CCCCCC2=O)nnc1S[C@H](C)C(=O)N1CC(=O)Nc2ccccc21 10109600 JSRDHFCZQPUQGB-OAHLLOKOSA-N 456.572 2.667 0 40 JFAB CC(C)(CNC(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1)N1CCOCC1 12605111 XYDRXRGXMLRFJQ-UHFFFAOYSA-N 453.511 2.606 0 40 JFAB COC(=O)[C@H]1Cc2ccccc2CN1C(=O)CN(C)CC(=O)Nc1ccccc1C(F)(F)F 12786463 CPCSDBVZVUXTEU-LJQANCHMSA-N 463.456 2.702 0 40 JFAB CCCN(C(=O)[C@H](C)SCc1nc2sc(C)c(C)c2c(=O)[nH]1)[C@H]1CCS(=O)(=O)C1 12979243 DCHHICCMNQLPJB-KBPBESRZSA-N 457.643 2.649 0 40 JFAB CC(C)CCN(C(=O)c1ccc(N2CCCC2=O)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 13006668 NQDSWCFCFOXBHR-UHFFFAOYSA-N 489.576 2.987 0 40 JFAB Cc1ccc(-c2csc(NC(=O)COC(=O)[C@H]3Cc4ccccc4CN3S(C)(=O)=O)n2)cc1 13149477 MKVFIJYFLYUOQQ-HXUWFJFHSA-N 485.587 2.987 0 40 JFAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 14242557 SANIWAAPZNKZFJ-INIZCTEOSA-N 464.522 2.830 0 40 JFAB C[C@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N(C)CCOc1ccc(Cl)cc1 14252385 SGWDIKIJGIWORB-GOSISDBHSA-N 466.003 2.572 0 40 JFAB CCOC(=O)c1c(NC(=O)CN2C(=O)C(=O)N(CCOC)C2=O)sc(C)c1-c1ccc(C)cc1 14339158 PTWGRROYLCWWJG-UHFFFAOYSA-N 487.534 2.584 0 40 JFAB CSCC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 15545202 UUVILUAXFXIQTB-OAHLLOKOSA-N 454.961 2.548 0 40 JFAB COc1cccc(/C=C2\SC(=S)N(CC(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)C2=O)c1 16036782 XGKAKVSVYODRTF-NYCPEBBTSA-N 481.599 2.704 0 40 JFAB biogenic O=S(=O)(NC[C@@H](NNS(=O)(=O)c1ccccc1)c1ccccc1)c1ccc(Cl)cc1 16758546 NNAOUALLCCYASS-HXUWFJFHSA-N 465.984 2.843 0 40 JFAB Cn1c(CN2CCOCC2)nnc1SCC(=O)Nc1ccccc1C(=O)c1ccccc1 19799143 GVVJOLIABHXQRY-UHFFFAOYSA-N 451.552 2.609 0 40 JFAB COCCNS(=O)(=O)c1ccc(OCC(=O)N[C@@H](C)c2ccc(Br)cc2)cc1 20021117 UPECIWZKEZHJSM-AWEZNQCLSA-N 471.373 2.630 0 40 JFAB COCCn1nnnc1[C@@H](c1cc2cc(C)ccc2[nH]c1=O)N1CCN(c2ccc(F)cc2)CC1 20082163 DEYBQHPWEHUWDX-HSZRJFAPSA-N 477.544 2.520 0 40 JFAB Cc1ccc(N2C[C@@H](C(=O)Nc3nnc(SCCN4CCOCC4)s3)CC2=O)cc1C 22627828 VJGWZWNPKXIJRH-INIZCTEOSA-N 461.613 2.571 0 40 JFAB COc1ccc(OCCN2CCN(CC(=O)Nc3nc4cc5c(cc4s3)OCCO5)CC2)cc1 22788283 PXUHYXDUODGABT-UHFFFAOYSA-N 484.578 2.711 0 40 JFAB NS(=O)(=O)c1ccc(CCNC(=O)[C@H]2CCCN(c3ccc(-c4ccc(F)cc4)nn3)C2)cc1 23142826 NBNMPENYMDMYEB-IBGZPJMESA-N 483.569 2.505 0 40 JFAB CN(CC(=O)NCc1nc(-c2ccc(Cl)cc2)no1)S(=O)(=O)c1ccc(Cl)cc1 28218465 QOGXCADCXQUADM-UHFFFAOYSA-N 455.323 2.980 0 40 JFAB O=C(CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)NC[C@H]1COc2ccccc2O1 32753437 RBGAZLWOSBPZLI-HNNXBMFYSA-N 470.879 2.832 0 40 JFAB CC(C)C[C@@H](C(=O)N1CCC(NS(=O)(=O)c2ccccc2)CC1)N1C(=O)c2ccccc2C1=O 32865915 QFDSUTRMJORPTB-QFIPXVFZSA-N 483.590 2.667 0 40 JFAB CCN(CC)S(=O)(=O)N1CCN(Cc2csc(N(C(C)=O)c3ccccc3F)n2)CC1 32879662 RENDCVYWZDFLRN-UHFFFAOYSA-N 469.608 2.671 0 40 JFAB Cc1ccccc1-c1nn2c(=O)cc(N3CCN(S(=O)(=O)c4cccs4)CC3)nc2s1 32996231 NIHZHZDHELZLEJ-UHFFFAOYSA-N 473.605 2.699 0 40 JFAB Cc1cc(NC(=O)COc2ccc([C@@H]3CC(=O)N=C4NC=NN43)cc2)ccc1Br 38282541 MASSBPQIUHQYGA-KRWDZBQOSA-N 456.300 2.951 0 40 JFAB COc1ccc(-c2cc3c(O)nnc(SCC(=O)NCc4cccs4)n3n2)cc1OC 38653866 YNSZINZHNUBMOY-UHFFFAOYSA-N 457.537 2.984 0 40 JFAB CCOC(=O)C1CCN(c2nc3ncc4c(c3c(=O)[nH]2)C[C@H](c2ccccc2O)CC4=O)CC1 40372931 QLDGVBPNOCNEJZ-HNNXBMFYSA-N 462.506 2.716 0 40 JFAB Cn1c(=O)c2c(nc(CN3CCN(c4ccc(F)cc4)CC3)n2Cc2ccc(Cl)cc2)n(C)c1=O 57093645 FNWUYQJWTHNPRN-UHFFFAOYSA-N 496.974 2.597 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3ccccc3F)CC2)NC(=O)N[C@H]1c1cccc(OC)c1 57414777 IPCNAOUGMKUCAU-QHCPKHFHSA-N 468.529 2.828 0 40 JFAB COCc1nc2sc(C(=O)N[C@H](c3cccc(OC)c3)c3nccn3C)c(C)c2c(=O)[nH]1 58305155 TWFDUMUBSJDKKG-QGZVFWFLSA-N 453.524 2.701 0 40 JFAB O=C(Cn1cnc2nc(N3CCCCC3)sc2c1=O)NCc1cccc(Br)c1 67317102 HWXBPDVGRRAZEK-UHFFFAOYSA-N 462.373 2.922 0 40 JFAB COc1ccc(NC(=O)Cn2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)c3sccc32)c(OC)c1 67673596 XSGPBOHXMMSZBK-UHFFFAOYSA-N 495.513 2.658 0 40 JFAB Cc1cc(C)c(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(F)c(F)c3F)CC2)c(C)c1 89568849 KMTRGQNZYAFAGW-UHFFFAOYSA-N 455.502 2.974 0 40 JFAB C[C@@H](C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 95351740 XDUWESNVDBWOPE-CWRNSKLLSA-N 451.445 2.820 0 40 JFAB Cc1[nH]o/c(=N/S(=O)(=O)c2ccc(NC(=O)c3nn(-c4ccccc4F)c(C)cc3=O)cc2)c1C 101029282 NYHJFRBNACVKEX-WEMUOSSPSA-N 497.508 2.760 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 222981529 DWBLVIZEYXJWLD-JOCHJYFZSA-N 459.612 2.931 0 40 JFAB COC(=O)c1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)cc1 223165720 UYIBWZMJSBJVQO-DNQXCXABSA-N 491.617 2.964 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 224569684 BMHPDFIQRYKDLN-FQEVSTJZSA-N 479.574 2.544 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)N[C@@H](C)COc1ccc(C)cc1 225883503 QBLUTOPAUDDOQU-IBGZPJMESA-N 476.595 2.541 0 40 JFAB Cn1nccc1CCC(=O)N1CCC[C@@](COc2cccc(Cl)c2)(CC(=O)N2CCOCC2)C1 257200140 ACEALEXMCMPBRK-RUZDIDTESA-N 489.016 2.943 0 40 JFAB COC[C@H](C)NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1 408619482 IOJLHFJVNACDTF-HNNXBMFYSA-N 455.374 2.791 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3cccc(C(=O)O)c3)c(=O)n2[C@@H]1c1cccc(OC)c1 408865350 CENCMBWZCWBWTE-CNSVBDKNSA-N 493.541 2.526 0 40 JFAB COCCN1C(=O)S/C(=C/c2cc(OC)c(OCC(=O)OC)cc2Br)C1=O 409135280 YATWPICHJWMCGJ-VGOFMYFVSA-N 460.302 2.692 0 40 JFAB Cc1cccc(OCc2nnc(SCC(=O)N3CCN(C(=O)c4ccco4)CC3)n2C)c1C 902816 CVAXKXCALHWLIA-UHFFFAOYSA-N 469.567 2.681 0 40 JFAB COc1ccccc1NC(=O)Cn1nnc(-c2ccccc2NS(=O)(=O)c2ccccc2)n1 1372745 SBQLLFDUALJJPP-UHFFFAOYSA-N 464.507 2.788 0 40 JFAB aggregator O=C(CCc1ccccc1)N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccc(Cl)cc1 2192535 GTNNRHCEGWCARS-OAQYLSRUSA-N 492.841 2.638 0 40 JFAB O=S(=O)(c1cccc(-c2nnc(SC[C@H]3COc4ccccc4O3)o2)c1)N1CCOCC1 3345773 BJTVUTCGPUNMLC-MRXNPFEDSA-N 475.548 2.690 0 40 JFAB CC(C)=CC(=O)Nc1scc(-c2ccccc2)c1C(=O)OCC(=O)N[C@@H]1CCS(=O)(=O)C1 3382023 ZRYGVSNPTXENOY-MRXNPFEDSA-N 476.576 2.780 0 40 JFAB O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)NCc1ccccc1 3395746 QGDHBGLZZQVACI-UHFFFAOYSA-N 450.944 2.988 0 40 JFAB O=C(CSc1nc2ccccc2c(=O)n1C[C@H]1CCCO1)NCc1ccc2c(c1)OCO2 3444994 JZQBYBFYKNHICU-MRXNPFEDSA-N 453.520 2.713 0 40 JFAB CC(C)NC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC(=O)NCc3ccco3)[C@H](O)CC[C@@H]2[C@]1(C)CO 4236613 FLGHINKGWHAKOV-PRIYMHJNSA-N 450.576 2.975 0 40 JFAB biogenic,in-vitro C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)O[C@@H](C)c3nc4ccccc4c(=O)[nH]3)cc2)C[C@@H](C)O1 8631583 NHWORAJULMQYDT-XHSDSOJGSA-N 471.535 2.639 0 40 JFAB COc1ccc(C(=O)N2CCC(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)CC2)c2ccccc12 8944024 FLATUJBBXNAEHK-UHFFFAOYSA-N 495.601 2.707 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnc([C@H]3COc4ccccc4O3)o2)cc1 9427955 UNADUSJCDXTXPG-GOSISDBHSA-N 458.496 2.865 0 40 JFAB COc1ccc(NC(=O)CCc2nc3cc(S(=O)(=O)N4CCCCC4)ccc3n2C)cn1 9466782 NILGMBZFOKREOO-UHFFFAOYSA-N 457.556 2.723 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)c(OC)c3)c(=O)n2[C@H]1c1ccccc1 9494223 ILIBXICKJCWOTF-YMFQVDJJSA-N 450.516 2.513 0 40 JFAB Cc1nc(SCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)nc(C)c1C 9497570 RQASELPNWNKMEW-UHFFFAOYSA-N 471.004 2.807 0 40 JFAB COc1ccccc1NC(=O)CN(Cc1ccco1)C(=O)Cn1cnc2sccc2c1=O 9671210 NKZQIIFTAOAOGU-UHFFFAOYSA-N 452.492 2.727 0 40 JFAB CCc1ccc(C(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1 9779646 IEESTUZFRGSVAU-UHFFFAOYSA-N 486.590 2.906 0 40 JFAB Cc1c(NC(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)c(=O)n(-c2ccccc2)n1C 9814342 CZFLKBQAPBBQBU-UHFFFAOYSA-N 495.539 2.919 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)O[C@@H](C)C(=O)Nc1ccc(F)cc1Cl 11399324 YJNMCSMZERGUIK-AWEZNQCLSA-N 484.933 2.992 0 40 JFAB COc1ccc(-c2cn(C[C@H]3C[C@@H]4CCN3C[C@@H]4C(=O)NCc3ccccc3OC)nn2)cc1 12601890 ZZWPJAHLSOTZFL-WPYKKVEZSA-N 461.566 2.989 0 40 JFAB biogenic,in-vitro O=C1C(=O)N(C2CCCC2)C(=O)N1CC(=O)N(Cc1cccs1)c1ccc2c(c1)OCCO2 12750419 OBCDKRNBHQROPQ-UHFFFAOYSA-N 469.519 2.786 0 40 JFAB C[C@H](C(=O)N1CCc2ccccc21)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 12795478 ULLVOIKDZRJLDP-CQSZACIVSA-N 484.441 2.795 0 40 JFAB C[C@@H](OC(=O)CCCNC1=NS(=O)(=O)c2ccccc21)C(=O)NC12CC3CC(CC(C3)C1)C2 12912170 UCJWDUOSOUOGGO-LJQCHSNASA-N 473.595 2.522 0 40 JFAB CCOc1ccc(OCCCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1 13147739 JTXHGLDDCIWMDB-UHFFFAOYSA-N 490.578 2.549 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cccc(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)c1 13148311 LYIMURVKVKPAAG-GASCZTMLSA-N 492.550 2.541 0 40 JFAB Cc1nc(NC(=O)[C@H](C)Sc2nnc(CNC(=O)c3ccc4c(c3)OCO4)n2C)sc1C 13956717 HLBHTVPGJOKTQW-LBPRGKRZSA-N 474.568 2.666 0 40 JFAB O=C1COc2ccc(-c3csc(Cn4c(CN5CCOCC5)nc5ccccc5c4=O)n3)cc2N1 14110515 FAPGVNDBRDIABV-UHFFFAOYSA-N 489.557 2.731 0 40 JFAB COc1ccc([C@]2(C)NC(=O)N(NC(=O)c3ccc(-n4c(C)nc5ccccc5c4=O)cc3)C2=O)cc1 14181143 AIRBFCKWXUEZBF-MHZLTWQESA-N 497.511 2.815 0 40 JFAB O=C(NCCCN1CCCC1=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 15421284 BEIRNUSYOWCZNO-UHFFFAOYSA-N 495.951 2.888 0 40 JFAB COC(=O)CN1C(=S)N(c2ccc(Cl)cc2)C(=O)[C@H]1CC(=O)Nc1ccc(OC)cc1 18190515 ZCAABZBUFFPBIS-QGZVFWFLSA-N 461.927 2.853 0 40 JFAB C[C@H](NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl)c1ccco1 19126708 JCJNNSRQIONOII-LBPRGKRZSA-N 491.349 2.642 0 40 JFAB Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4ccccc4)CC3)cc2c1 19220860 NSGROZAMKTUHLH-RCZVLFRGSA-N 485.592 2.914 0 40 JFAB Cc1cccc2cc([C@@H](c3nnnn3C(C)(C)C)N3CCN(C(=O)c4ccco4)CC3)c(=O)[nH]c12 19236403 DZOGFCPFTIZXOT-NRFANRHFSA-N 475.553 2.718 0 40 JFAB CC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)OCC(=O)N[C@@H]1CCOc3ccccc31)C2=O 19352279 PKAOAVUQPKQLGF-AUDXORNHSA-N 471.554 2.697 0 40 JFAB CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N3CCN(C(=O)c4ccco4)CC3)cc2c1 19972912 WLZXUWICVYPNEJ-JOCHJYFZSA-N 489.580 2.972 0 40 JFAB O=C(CSc1nc2ccccc2c(=O)n1CCCN1CCOCC1)Nc1ccc2c(c1)OCCO2 21751395 FRLQOPAEUHVYOC-UHFFFAOYSA-N 496.589 2.621 0 40 JFAB 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CCCCn1c(N)c(N(Cc2ccccc2)C(=O)[C@H]2CC(c3cccc(F)c3)=NO2)c(=O)[nH]c1=O 33151311 IERAQUCKFIUJOL-HXUWFJFHSA-N 479.512 2.784 0 40 JFAB CCOC(=O)COc1ccc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1Cl 33859908 UTXYCXRDSVUKKL-DHDCSXOGSA-N 462.842 2.754 0 40 JFAB Cc1cc(C(=O)N2CCN(C(=O)[C@@H](C)SCc3nc4sc(C)c(C)c4c(=O)[nH]3)CC2)on1 36390842 OZVXPVXJXASOPG-CQSZACIVSA-N 475.596 2.504 0 40 JFAB CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2ccc(C)c(Cl)c2)CC(=O)N3)CC1 38828278 BQCXMAAUOCAFLG-OAHLLOKOSA-N 487.944 2.576 0 40 JFAB Cc1cc(C(=O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)c(C)n1[C@H]1CCS(=O)(=O)C1 53517389 LXIWFKVTJFCXMZ-IBGZPJMESA-N 470.595 2.627 0 40 JFAB COc1ccccc1CN1CCc2nc(SCC(=O)NCc3ccc4c(c3)OCO4)nc(O)c2C1 67291386 SHYYJVKUVFXJNS-UHFFFAOYSA-N 494.573 2.886 0 40 JFAB CCOC(=O)c1ccc(N2C(=O)C[C@H](Nc3ccc(C)c(S(=O)(=O)N(CC)CC)c3)C2=O)cc1 102988178 GBKYZMBOAUVJJB-FQEVSTJZSA-N 487.578 2.946 0 40 JFAB COC(=O)[C@H]1CN(C(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)c2ccccc2O1 222889432 WWLZHLKKBHFJMJ-JOCHJYFZSA-N 472.563 2.761 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O 222937521 ROVHGWLOHDRYSA-SFHVURJKSA-N 482.002 2.668 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 222958984 FSCYLOFZEFNVKH-IBGZPJMESA-N 451.976 2.514 0 40 JFAB COc1cc2c(cc1S(=O)(=O)N1CCc3cc(S(=O)(=O)N(C)C)ccc31)CCCC2 225012794 DHKKRUAGKAUUFD-UHFFFAOYSA-N 450.582 2.576 0 40 JFAB COc1ccc(C(=O)N2CCN(Cc3ccccc3)C[C@@H]2C(N)=O)cc1NCc1cccnc1 257310695 UGDLNQRUFQZJOA-HSZRJFAPSA-N 459.550 2.514 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@H](C)NS(=O)(=O)c1ccc2ccccc2c1 408598117 ZZZNVQZJOIIDND-AWEZNQCLSA-N 472.519 2.949 0 40 JFAB CS(=O)(=O)N(CC(=O)Nc1ccc2c(c1)OCCO2)Cc1ccc(Br)cc1 408618737 FKIBFVAOYDFXFL-UHFFFAOYSA-N 455.330 2.621 0 40 JFAB COc1cc2cc(C(=O)NC[C@@H]3c4c(cc5c(c4OC)OCO5)CCN3C)[nH]c2cc1OC 526052622 WOOMYUQZGGDAPG-QGZVFWFLSA-N 453.495 2.881 0 40 JFAB O=C(Nc1nc2c(s1)CN(Cc1ccccc1)CC2)c1cccc(S(=O)(=O)N2CCOCC2)c1 3271921 CIJIKTBDEHJXBR-UHFFFAOYSA-N 498.630 2.975 0 40 JFAB CCNC(=O)NC(=O)[C@@H](C)Sc1nc2ccccc2c(=O)n1-c1ccc(OC)c(OC)c1 3521755 JVCJQDSFZOSLKV-CYBMUJFWSA-N 456.524 2.729 0 40 JFAB COc1ccc(S(=O)(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)Cc3cccs3)C2)cc1 3841401 GFOHEJUEJAXWDS-DLBZAZTESA-N 499.614 2.908 0 40 JFAB biogenic,in-vitro CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccco2)cc1 6843626 RLHZYLJDAVOZOG-OXQOHEQNSA-N 497.577 2.663 0 40 JFAB COc1cc(/C=C2/SC(=N)N(c3nonc3NC(C)=O)C2=O)c(Cl)cc1OC(C)=O 8867182 PSYFQZDSOHMIHD-SRNIEEMRSA-N 451.848 2.671 0 40 JFAB NS(=O)(=O)c1ccc(CCNC(=O)c2cccc(S(=O)(=O)Nc3cccc(Cl)c3)c2)cc1 8882431 QLSDTDMKTJMAQE-UHFFFAOYSA-N 493.994 2.761 0 40 JFAB CCCCN1C(=O)[C@@]2(c3ccccc31)c1c(oc3ccccc3c1=O)C(=O)N2[C@@H]1CCS(=O)(=O)C1 8917253 FIVSLMYVHJSQJQ-AKJBCIBTSA-N 492.553 2.826 0 40 JFAB C[C@@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 8944186 KSUWGHTXFKYVMY-NZQKXSOJSA-N 499.633 2.906 0 40 JFAB O=C(CSc1nc(Nc2ccccc2)nc(N2CCOCC2)n1)Nc1ccccc1C(=O)O 9096536 ZRGYGKYDFGCROA-UHFFFAOYSA-N 466.523 2.881 0 40 JFAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1C(=O)N1CCCCC1 9191856 BBHYDFJDMBOMLV-UHFFFAOYSA-N 487.578 2.595 0 40 JFAB CC(C)C1CCC(C(=O)N[C@H](C(=O)NCCc2ccc(S(N)(=O)=O)cc2)C(C)C)CC1 9195190 PFGPKEAWLYDMFV-GRERDSQWSA-N 451.633 2.596 0 40 JFAB COc1ccc(-c2cc3c(=O)n(CC(=O)N4CCN(c5ccc(F)cc5)CC4)ccn3n2)cc1OC 9327559 KGBYLVUPAMWHGI-UHFFFAOYSA-N 491.523 2.668 0 40 JFAB COc1cccc(/C=C/C(=O)OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)c1OC 9373568 CEZSMBXZPUWXEI-DHZHZOJOSA-N 482.942 2.803 0 40 JFAB CC[C@]1(C)Cc2c(sc3c2-c2ncnn2-c2nnc(SCC(=O)N4CCCC4)n2-3)CO1 9497552 RTUQQMRTZPCLGB-HXUWFJFHSA-N 457.585 2.846 0 40 JFAB CCOC(=O)c1c(NC(=O)CSc2nnc(N)s2)sc(C(=O)N(CC)CC)c1C 9539902 DZKOEIBQJQZEJG-UHFFFAOYSA-N 457.603 2.880 0 40 JFAB CCOC(=O)Cc1csc(SCC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)n1 9630810 RZQVDJNELZYNRH-UHFFFAOYSA-N 452.510 2.553 0 40 JFAB CCc1ccc(-n2c(-c3ccccc3)cn3c4c(=O)n(CC(=O)OC)c(=O)n(C)c4nc23)cc1 9713272 SBVQCBDMEDUPLI-UHFFFAOYSA-N 457.490 2.541 0 40 JFAB COc1cc(OC)cc(-c2nc3n(n2)[C@@H](c2cc(OC)ccc2OC)C(C(N)=O)=C(C)N3)c1 9731664 XFROSMVUUTYQGY-FQEVSTJZSA-N 451.483 2.754 0 40 JFAB O=C(NCCc1c[nH]c2ccccc12)C(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1ccccc1 9743426 SBUUQRYKSNGHEN-FQEVSTJZSA-N 482.606 2.576 0 40 JFAB CC[C@H](C)c1ccc(S(=O)(=O)N2CCc3cc(S(=O)(=O)N4CCOCC4)ccc32)cc1 9861789 IGZBOOPQSPIPKK-KRWDZBQOSA-N 464.609 2.972 0 40 JFAB COCCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2sc3c(c2c1=O)CCC3 9959975 ONIZZDFWYHWOJB-UHFFFAOYSA-N 473.576 2.730 0 40 JFAB Cn1c(=O)c2c(SCC(=O)Nc3ccccc3)nc(-c3ccc(F)cc3)nc2n(C)c1=O 11758178 JUFZHNNGJUTSDH-UHFFFAOYSA-N 451.483 2.564 0 40 JFAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCCC3)cc2)c(C)c1NS(C)(=O)=O 12447427 NWJDYUHFCWLHQX-UHFFFAOYSA-N 451.570 2.712 0 40 JFAB CCN(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1C)[C@H]1CCS(=O)(=O)C1 12537643 ONTZJRWLGODPDC-KRWDZBQOSA-N 471.604 2.822 0 40 JFAB CCOC(=O)C1=C(CSc2nc3cc(Cl)ccc3c(=O)n2C[C@H]2CCCO2)NC(=O)N[C@@H]1C 12804718 GOAZUMMOUVOXNR-TZMCWYRMSA-N 492.985 2.840 0 40 JFAB O=C(c1cc(Br)ccc1F)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 12811626 VOAZZYUYXRTCIO-UHFFFAOYSA-N 499.358 2.896 0 40 JFAB CC(C)(CNC(=O)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)N1CCOCC1 13102111 OBCVVTVQPWOSDU-UHFFFAOYSA-N 451.976 2.981 0 40 JFAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)Cn2nnc(-c3cccs3)n2)c1 13117448 BQCTWBKZHPRMBE-UHFFFAOYSA-N 454.537 2.865 0 40 JFAB O=C(NCC(=O)N1CCN(CC(=O)N2CCCCCC2)CC1)c1ccc(Oc2ccccc2)cc1 13128072 RSOVLDXCLLMHEC-UHFFFAOYSA-N 478.593 2.756 0 40 JFAB O=C1CCCN1Cc1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)c1 14185246 HOHWNRWKJNTYBK-UHFFFAOYSA-N 468.000 2.671 0 40 JFAB Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)N1CCN(c2ncccn2)CC1 16226482 PKNIWAGHVWEQEW-UHFFFAOYSA-N 458.444 2.829 0 40 JFAB COCCOc1cc(NS(=O)(=O)c2ccc(OC)c(Br)c2)c(C(=O)O)cc1OC 22134269 HJXNLYSRMUKHNM-UHFFFAOYSA-N 490.328 2.991 0 40 JFAB C[C@H](C(=O)N1CCN(C(=O)c2ccco2)CC1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 24812627 KJJISOHMMGGSFA-OAHLLOKOSA-N 499.921 2.842 0 40 JFAB CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)OCc1cc(Cl)c3c(c1)OCO3)n2C 24900676 YBAALBNXLSMXFA-UHFFFAOYSA-N 479.942 2.882 0 40 JFAB C[C@@H](Sc1nc2cc(S(=O)(=O)N(C)C)ccc2o1)C(=O)c1ccc(NS(C)(=O)=O)cc1 24929529 ZPQWKPGNRQRIJS-GFCCVEGCSA-N 483.593 2.813 0 40 JFAB COc1ccc(COC[C@@H](O)CN2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)cc1 25571916 JVCRIFIKDIMTDL-QFIPXVFZSA-N 462.612 2.703 0 40 JFAB NC(=O)COc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2cccnc2)cc1 27664560 MZPKUYWYLFWUHX-DEOSSOPVSA-N 455.474 2.787 0 40 JFAB CCS(=O)(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1 32817445 TVZNGOPMGTXHHV-UHFFFAOYSA-N 454.545 2.659 0 40 JFAB Nc1c(N2CCCC2)c(=O)n(CC(=O)Nc2cccc(Br)c2)c(=O)n1Cc1ccccc1 32958200 AONOEKBTSUYPIJ-UHFFFAOYSA-N 498.381 2.642 0 40 JFAB Cc1ccccc1NC(=O)Cc1nc(COC(=O)C2=NN(c3ccccc3)[C@@H](C(N)=O)C2)cs1 40066807 UHNOAAQJDWSHTA-HXUWFJFHSA-N 477.546 2.796 0 40 JFAB COc1ccc2[nH]cc(CCNC(=O)CCNC(=O)[C@H]3CS[C@H]4c5ccccc5C(=O)N34)c2c1 43732651 QSUHFXRUDYJJBO-BWKNWUBXSA-N 478.574 2.612 0 40 JFAB COc1ccc(-c2nc(Cn3nnc(C(=O)Nc4ccc5c(c4)OCCO5)c3N)c(C)o2)cc1OC 49004451 FMJPIKXWYYRKEY-UHFFFAOYSA-N 492.492 2.913 0 40 JFAB CCOC(=O)N1CCN(C(=O)CSc2nnc(CCc3nc4ccccc4s3)o2)CC1 56903045 WVPLNOCSJVREHV-UHFFFAOYSA-N 461.569 2.857 0 40 JFAB C[C@@H]1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCN(Cc4ccccc4)C3)cc2)C1 57698514 RHVXDFCUHNJDFT-HXUWFJFHSA-N 477.652 2.961 0 40 JFAB aggregator CN(C)CCN(Cc1ccc(F)cc1)C(=O)NCCCN1CCN(C(=O)OC(C)(C)C)CC1 58185758 HKLXMICAFUBUPB-UHFFFAOYSA-N 465.614 2.842 0 40 JFAB O=C(Cn1c(=O)n(-c2cccc(Cl)c2)c(=O)c2sccc21)NCc1ccc2c(c1)OCO2 67218093 AKTRITJMYUTBHM-UHFFFAOYSA-N 469.906 2.912 0 40 JFAB C[C@@H](C(=O)NC1CC1)N1CCN(C(=O)c2ccsc2NC(=O)c2ccc(Cl)cc2O)CC1 83966525 DUBGMJAFSOBXIB-ZDUSSCGKSA-N 476.986 2.784 0 40 JFAB O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C1=O)Nc1ccccc1 100399317 JHUCDCNAHWRACC-JVSPOQEVSA-N 470.525 2.833 0 40 JFAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 222654682 MDSQJMMITDBIMF-LJQANCHMSA-N 474.627 2.631 0 40 JFAB COc1ccc(-c2nnc(NS(=O)(=O)c3nnc(NC(=O)C(C)(C)C)s3)s2)cc1 222906012 GQBOVZPBBZLPAY-UHFFFAOYSA-N 454.559 2.851 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 223430593 HXXIHGLEFCWIIQ-OAQYLSRUSA-N 475.611 2.631 0 40 JFAB CC[C@H](Oc1ccc(Cl)cc1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 224480329 BGYRPJPUOXGJAG-NRFANRHFSA-N 482.986 2.714 0 40 JFAB COc1ccccc1OC[C@H](C)NS(=O)(=O)c1nnc(NC(=O)c2ccccc2C)s1 224495938 VCVANOXOEAUZHU-AWEZNQCLSA-N 462.553 2.853 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O 224644524 DVIAWGGQWSVZMR-IBGZPJMESA-N 475.611 2.795 0 40 JFAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 224991529 QNXPALOVEBBFOO-ZWKOTPCHSA-N 463.575 2.924 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1N1C(=O)CCC1=O 225412789 AKPMEEKKIQDSSV-UHFFFAOYSA-N 463.943 2.513 0 40 JFAB COc1ccccc1N(CC(=O)N(Cc1cccc(C)c1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O 225505430 TZSWBRKLBFRBGJ-IBGZPJMESA-N 475.611 2.712 0 40 JFAB C[C@]12CCC(=O)N1[C@@H](C(=O)NCCN1C(=O)S/C(=C/c3ccc(OC(F)F)cc3)C1=O)CS2 229727612 OYMSCMUUMQSSLT-GTLDGUMVSA-N 497.545 2.895 0 40 JFAB CCOc1cc(/C=c2\sc3nc(-c4ccncc4)nn3c2=O)ccc1OCC(=O)N1CCCCC1 256055362 DFNJIEFHKLAILF-QNGOZBTKSA-N 491.573 2.551 0 40 JFAB O=C(NCC(=O)N1CCC[C@@]2(C[C@@H](Oc3ccc(F)c(Cl)c3)CO2)C1)c1cncc(O)c1 257234080 GRZPQSBOPOFRSL-VGOFRKELSA-N 463.893 2.539 0 40 JFAB O=C(C[C@H]1CN(C(=O)CCN2CCCC2)CC[C@@H]1Oc1cccc(Cl)c1)N1CCOCC1 257245010 INTCKFJYUOGHNI-UGKGYDQZSA-N 464.006 2.671 0 40 JFAB Cc1ccc(CN(C(=O)CN(c2ccccc2F)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1 260774442 XHDKVXQYGXVMLU-GOSISDBHSA-N 463.575 2.842 0 40 JFAB CNC(=O)[C@H](C)Oc1ccc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 408600766 CICAWAQWONHFNB-HNNXBMFYSA-N 471.501 2.730 0 40 JFAB COC(=O)c1cc(NC(=O)[C@H](C)N(c2ccc(C)c(C)c2)S(C)(=O)=O)cc(C(=O)OC)c1 408629624 FHYKDOCOFDHQQZ-HNNXBMFYSA-N 462.524 2.670 0 40 JFAB CCOC(=O)COc1ccc(/C=C2/SC(=O)N(CC(=O)OCC)C2=O)cc1Br 409047076 MQJAXZPLRZJJBA-RIYZIHGNSA-N 472.313 2.990 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccc(Cl)cc43)c(=O)n2[C@@H]1c1ccccc1 409114263 GRLPFFZAIKSTFB-LAFOYAEKSA-N 479.945 2.774 0 40 JFAB Cc1cc(Br)cc(C)c1NC(=O)COc1ccc(N2C[C@@H](C(N)=O)CC2=O)cc1 409132203 PBGHCIYIALMEER-AWEZNQCLSA-N 460.328 2.922 0 40 JFAB CCc1nccn1CC(=O)N1CCO[C@@]2(CCCCc3ccccc3OCCN(CC)C2=O)C1 643557821 XEDJNILLIXHMIP-SANMLTNESA-N 468.598 2.697 0 40 JFAB CC(C)n1nccc1[C@@H]1CN(C(=O)c2ncn(C)n2)C[C@]12CCCN(Cc1ccccc1)C2=O 1565545017 WRYRDPAPYQALSK-NBGIEHNGSA-N 461.570 2.641 0 40 JFAB O=C(O)CCCN1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5cccs5)[C@@H]34)[C@@H]2C1=O 2707990 XEIVENHSMBTYFE-LLWSSNGYSA-N 476.601 2.836 0 40 JFAB O=C(COC(=O)c1ccc(Cl)cc1Cl)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 3440725 TURLWDMLIVKKCZ-UHFFFAOYSA-N 473.334 2.810 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H](C2)c2ccc(-c4ccco4)c(=O)n2C3)cc1 4237184 BRXKHGMCQKLNIS-DLBZAZTESA-N 453.520 2.875 0 40 JFAB biogenic,in-vitro COc1ccccc1N1CCN(C[C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)c2ccc3c(c2)OCO3)CC1 8623313 BAGBQBLFCOXCHD-ACIOBRDBSA-N 492.620 2.686 0 40 JFAB biogenic,in-vitro COc1ccc(C2=NN(C(=O)CN3C[C@H](C(N)=O)Oc4ccccc43)[C@@H](c3ccco3)C2)cc1 8747249 CNYKPOQNADWBSW-NFBKMPQASA-N 460.490 2.719 0 40 JFAB O=C(CN1CCC(C(=O)N2CCCCCC2)CC1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 8945353 JHAVOOWQQWVRQS-UHFFFAOYSA-N 476.643 2.524 0 40 JFAB CCN(C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(C)cc1)[C@H]1CCS(=O)(=O)C1 8954298 AFDLEEVYRXNYLZ-IBGZPJMESA-N 485.631 2.881 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](C)N1C(=O)N[C@](C)(c2ccc3c(c2)CCC3)C1=O 8966319 BQHYAAQAMLUUSL-IVCQMTBJSA-N 498.605 2.528 0 40 JFAB CCOC(=O)c1ccc(NC(=O)[C@H]2C[C@H]([C@@H](C)O)N[C@]23C(=O)Nc2c3ccc(C)c2C)cc1 8971696 JKOSDNYQCOIACX-NLJLEJFHSA-N 451.523 2.625 0 40 JFAB biogenic O=S1(=O)C[C@@H]2[C@@H](C1)N(c1ccc3c(c1)OCCO3)C(=S)N2Cc1ccccc1Cl 9306733 ACXLMXHVNNIJGN-IAGOWNOFSA-N 450.969 2.884 0 40 JFAB COc1ccc(NC(=O)[C@@H](C)Sc2nnc(CNC(=O)c3ccccc3OC)n2C)cc1 9328650 QSJXVYQDJKFJNJ-CQSZACIVSA-N 455.540 2.882 0 40 JFAB CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)O[C@H](C)C(=O)c1ccc(NS(C)(=O)=O)cc1 9671733 JGAFTFBAGPWWJU-YJYMSZOUSA-N 482.505 2.905 0 40 JFAB O=C(CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 9797645 JEXMCMBANKUKEA-VWLOTQADSA-N 496.589 2.583 0 40 JFAB CCN(C(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)[C@@H]1CCS(=O)(=O)C1 9798337 VGJRRVXESLFFBZ-OAHLLOKOSA-N 459.597 2.889 0 40 JFAB CCOc1ccc(-c2ccc(OCCNS(=O)(=O)c3ccc(OC)c(OC)c3)nn2)cc1 9853000 PXCIQJKCLVGKEQ-UHFFFAOYSA-N 459.524 2.917 0 40 JFAB CCSc1ccccc1C(=O)N(Cc1ccccc1)c1c(N)n(CCOC)c(=O)[nH]c1=O 9883285 HEBGRAIAKSTMQP-UHFFFAOYSA-N 454.552 2.724 0 40 JFAB CCOC(=O)Nc1ccc(S(=O)(=O)N2CCc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 10119375 GOTZIIVBQFQKEL-UHFFFAOYSA-N 479.580 2.791 0 40 JFAB Cc1nn(C)c2sc(C(=O)N3CCN(S(=O)(=O)c4cccc(Br)c4)CC3)cc12 11337922 KQQHGBJHYBAWHQ-UHFFFAOYSA-N 483.413 2.852 0 40 JFAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)NC[C@H]3CCCO3)c12 11696212 ZIXBSQXNENEISS-LSDHHAIUSA-N 460.581 2.737 0 40 JFAB COc1cccc2c(NC(=O)c3cccc(S(=O)(=O)N4CCN(C(C)=O)CC4)c3)cc(C)nc12 12325067 GCZMACZHRXGCOZ-UHFFFAOYSA-N 482.562 2.657 0 40 JFAB C[C@@H](Sc1nc(CC2CCCC2)n[nH]1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 12700795 FDBGKCHTVUGWAP-OAHLLOKOSA-N 479.628 2.678 0 40 JFAB Cc1cc(C(=O)Cn2c(=O)c(N3CCOCC3)nc3cc4c(cc32)OCCO4)c(C)n1C1CC1 12922465 BZNYFIVJOYLLJX-UHFFFAOYSA-N 464.522 2.640 0 40 JFAB CC(C)c1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccccc3N3CCOCC3)CC2)cc1 13038950 RDDOEIIGSNETHC-UHFFFAOYSA-N 486.638 2.592 0 40 JFAB Cc1cc(C)nc(SCc2cc(=O)[nH]c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)n2)n1 13611335 IYOWFLSQCPWNFI-UHFFFAOYSA-N 466.567 2.520 0 40 JFAB COc1ccc(CCn2c(=O)[nH]c(O)c([C@H]3NCCc4c3[nH]c3ccc(Cl)cc43)c2=O)cc1OC 13625605 POWQXYGBILDCRR-JOCHJYFZSA-N 496.951 2.872 0 40 JFAB biogenic CCn1c(SCC(=O)N[C@H](c2ccc3c(c2)OCCCO3)C(C)C)nnc1N1CCOCC1 14110612 RGDVBBNRJFQUKG-NRFANRHFSA-N 475.615 2.902 0 40 JFAB Cc1cccc(N2CCN(C(=O)c3cccc(N4C(=O)C(C)(C)CS4(=O)=O)c3)CC2)c1C 15858616 RFDSMVRZZBPINS-UHFFFAOYSA-N 455.580 2.968 0 40 JFAB COc1ccc(-c2cc(C(=O)NCc3ccc(F)cc3)n[nH]2)cc1S(=O)(=O)N1CCCC1 15860811 RECVBJUDIQRWFX-UHFFFAOYSA-N 458.515 2.939 0 40 JFAB Cc1cc(C(=O)OCC(=O)c2ccc(CCNS(C)(=O)=O)s2)c(C)n1Cc1ccco1 16563844 ASXJEXDFXMAGJP-UHFFFAOYSA-N 464.565 2.939 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)N[C@@H](c3ccccc3F)c3nccn3C)c2)C[C@@H](C)O1 18236735 BMVIJWGKSHZETB-JKSBSHDWSA-N 486.569 2.877 0 40 JFAB O=c1[nH]c2cc3c(cc2cc1CN(CCN1CCOCC1)C(=S)Nc1ccc(F)cc1)OCO3 19940464 JOOWCNRHKHQQPT-UHFFFAOYSA-N 484.553 2.927 0 40 JFAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc(CS(=O)(=O)N3CCCCC3)cc2)c1 20111358 SHHQHFGDFRJCSR-UHFFFAOYSA-N 474.535 2.828 0 40 JFAB O=S(=O)(Cc1ccccc1)N1CCN(Cc2cc3c(cc2Br)OCCO3)CC1 25608273 YQYBFQZKRJRMKB-UHFFFAOYSA-N 467.385 2.868 0 40 JFAB COc1ccccc1CCNC(=O)C(=O)NC[C@H](c1ccco1)N1CCN(c2ccc(F)cc2)CC1 56945503 XKOLOAZMIADEQP-HSZRJFAPSA-N 494.567 2.766 0 40 JFAB CCOc1ccc(-c2noc(CNC(=O)[C@H](C)Oc3ccc(N(C)S(C)(=O)=O)cc3)n2)cc1 223637949 JWNYKZJRCZBGNG-HNNXBMFYSA-N 474.539 2.615 0 40 JFAB CN(Cc1nc(-c2cccs2)no1)S(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1 223720943 OEUPOTPCQMFQSD-UHFFFAOYSA-N 462.538 2.723 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 223789708 CWQZTYRZZQXSIC-SFHVURJKSA-N 463.575 2.762 0 40 JFAB COC(=O)CSc1nnc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)s1 223907880 DVXMHOBVEQZMIC-UHFFFAOYSA-N 484.625 2.929 0 40 JFAB CCC(=O)N1CCc2cc(S(=O)(=O)N[C@H](CC)c3ccc(S(C)(=O)=O)cc3)ccc21 225875564 ZRZKDNGWMHDVDU-LJQANCHMSA-N 450.582 2.819 0 40 JFAB O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2)C1)Nc1ccc(Br)cc1 408654050 JGSNRIZQDQRNSM-ZDUSSCGKSA-N 494.729 2.778 0 40 JFAB Cc1cccc(N2CCN(C(=O)[C@@H](C)N(c3ccc4c(c3)OCCO4)S(C)(=O)=O)CC2)c1C 408705071 XTDNZVHYZUOOTK-LJQANCHMSA-N 473.595 2.578 0 40 JFAB O=C1[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C(=O)N1c1ccc2c(c1)OCO2 504253775 SSLKITCDSVLEMR-HZNUMKHLSA-N 496.317 2.609 0 40 JFAB biogenic C[C@H]1Oc2ccc(C(=O)C3CCN(C(=O)Nc4cccc(N5C(=O)CNC5=O)c4)CC3)cc2NC1=O 589654472 VPDMIUJOKWLTBJ-CQSZACIVSA-N 491.504 2.589 0 40 JFAB O=C(N[C@H](c1ccccc1)c1nn[nH]n1)c1csc(S(=O)(=O)N2CCc3ccccc3C2)c1 622611678 IDWAQMIJNJOFDH-HXUWFJFHSA-N 480.575 2.528 0 40 JFAB O=C(Cn1cc(/C=C2\C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)c2ccccc21)NC1CC1 667022 XRNFXMVKONWGJR-YBFXNURJSA-N 462.506 2.890 0 40 JFAB COc1ccc(C(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(C)cc2)cc1 930485 PKHVREYHUQSREH-UHFFFAOYSA-N 464.547 2.774 0 40 JFAB COCCN(C(=O)Cc1coc2cc3c(cc12)CCC3)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 3419513 RAAXJXVRNUYLBY-UHFFFAOYSA-N 488.544 2.624 0 40 JFAB CCCn1c(CCC(=O)Nc2nc(C)cs2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 6147695 OXPDNSJGZHSMNB-UHFFFAOYSA-N 477.612 2.803 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(O)c3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1 8438655 SIDSHWXGDJSODO-VZIOXZNFSA-N 494.569 2.911 0 40 JFAB O=C(CSc1nnc(NCc2ccc(F)cc2)s1)NN1C(=O)NC2(CCCCC2)C1=O 8775017 RKKURNOQBDCQFU-UHFFFAOYSA-N 464.548 2.667 0 40 JFAB COc1ccc(C(=O)OCC(=O)N[C@H](C)C(C)C)cc1S(=O)(=O)N(C)Cc1ccccc1 8986683 LIERHECNTJRIAA-QGZVFWFLSA-N 462.568 2.833 0 40 JFAB COc1ccc(NC(=O)CNC(=O)C2CCC(CNS(=O)(=O)c3ccccc3)CC2)cc1 9053342 JUYIZJYVQSMVEO-UHFFFAOYSA-N 459.568 2.535 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(c3ccc(OC)cc3OC)C2)cc1 9095551 ZVDLXFJJUBYXIW-INIZCTEOSA-N 475.567 2.726 0 40 JFAB O=C(CCn1c(=O)[nH]c(=O)c2ccccc21)N1CCC[C@H](c2nnc3ccc(C(F)(F)F)cn23)C1 9114541 DHVNGOIQTYWFNM-AWEZNQCLSA-N 486.454 2.548 0 40 JFAB CCCn1c(N)c(C(=O)CSc2nc3ccccc3c(=O)n2[C@H](C)c2ccccc2)c(=O)[nH]c1=O 9128489 DKFKIIRZBXTYNY-OAHLLOKOSA-N 491.573 2.823 0 40 JFAB COc1ccccc1-c1nnc(NC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)o1 9412601 JJCJDJQEKSWWJV-HUUCEWRRSA-N 472.523 2.795 0 40 JFAB Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)Nc1ccc2c(c1)OCCO2 9413153 RNDVRRWEMFTNFL-UHFFFAOYSA-N 469.548 2.742 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2cn3c(C)cccc3n2)c1 9466153 NTTLMPICKOERGJ-UHFFFAOYSA-N 484.626 2.677 0 40 JFAB O=C(C1CCC(Cn2c(=O)[nH]c3ccccc3c2=O)CC1)N1CCN(c2ccc(F)cc2)CC1 9581125 CVZHTJYLITZTNX-UHFFFAOYSA-N 464.541 2.984 0 40 JFAB COc1cc(NC(=O)CN2C(=O)N[C@](C)(c3ccc(OC(F)F)cc3)C2=O)cc(OC)c1OC 9612419 WDSPSLMTYFRERZ-JOCHJYFZSA-N 479.436 2.720 0 40 JFAB Cc1ccc(CN2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3ccccc3Cl)CC2)cc1 9714363 SXNCTDKTFUBUHW-UHFFFAOYSA-N 478.984 2.756 0 40 JFAB CCN(C(=O)CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1)[C@H]1CCS(=O)(=O)C1 9716032 MMZVHKICWDRIMZ-HNNXBMFYSA-N 496.010 2.819 0 40 JFAB Cc1ccc(NC(=O)CNc2cc(S(=O)(=O)N3CCOCC3)ccc2NC[C@H]2CCCO2)cc1 12524999 ZCCRBPFFRJVYNR-HXUWFJFHSA-N 488.610 2.657 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCC[C@@H](C(=O)N[C@@H](C)c2ccc(-n3ccnc3)cc2)C1 12602851 TWUGZVCNOOJWCQ-HNAYVOBHSA-N 457.556 2.755 0 40 JFAB O=C(O)CN1C(=O)S/C(=C\c2cc(Br)cc(I)c2O)C1=O 12628731 PEWZZZXRFVLMOM-WAPJZHGLSA-N 484.065 2.880 0 40 JFAB COC(=O)CNC(=O)[C@H](Cc1ccc(OC(=O)OC(C)(C)C)cc1)NC(=O)OC(C)(C)C 12652366 HFBIJHFJEYLKMS-INIZCTEOSA-N 452.504 2.726 0 40 JFAB biogenic COc1ccccc1NC(=O)N1CCC(NC(=O)[C@H](Cc2ccccc2F)NC(C)=O)CC1 13085189 VNYHPWPDLWZKHV-NRFANRHFSA-N 456.518 2.694 0 40 JFAB Cc1ccc(-n2nnnc2SCC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)c(C)c1 13253844 KBMKLGZPPAKHKM-GOSISDBHSA-N 450.524 2.665 0 40 JFAB Cc1cc(NC(=O)CCC(=O)N(CC(=O)NC[C@@H]2CCCO2)Cc2ccccc2Cl)no1 13505874 SSDCQVBHIAKCOY-KRWDZBQOSA-N 462.934 2.679 0 40 JFAB O=C(CSC(=S)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)N1CCN(c2ccccc2F)CC1 13572547 SDEIZBNEKIDYGN-ZWKOTPCHSA-N 486.638 2.773 0 40 JFAB Cc1c(CC(=O)N2CCN(CCO)CC2)c(=O)oc2cc3c(cc12)CCC1(CCCCC1)O3 13627399 NLTGGQNWVUCYMM-UHFFFAOYSA-N 454.567 2.808 0 40 JFAB CCn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)Nc1nc(C)cs1 15019857 UHEKGEXWCXXBRE-UHFFFAOYSA-N 466.614 2.760 0 40 JFAB Cc1cccc(N2CCN(C(=O)c3ccc(Br)c(S(=O)(=O)N(C)C)c3)CC2)c1 16281167 WOPVIJUGZJRJAH-UHFFFAOYSA-N 466.401 2.970 0 40 JFAB Cc1ccc(OCCN2CCN(C(=O)CCC(=O)Nc3nnc(C(F)(F)F)s3)CC2)cc1 16956016 LTMZOGUQMYKZDY-UHFFFAOYSA-N 471.505 2.807 0 40 JFAB Nc1c(C(=O)NCCN2CCOCC2)c2nc3ccccc3nc2n1CCc1ccccc1F 19939293 IWPOCNRXNKJCJZ-UHFFFAOYSA-N 462.529 2.611 0 40 JFAB COc1ccc(Cl)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)NCc1cccnc1 20009492 RBRBZVSSTPAVTI-LJQANCHMSA-N 459.955 2.950 0 40 JFAB CS(=O)(=O)N1C[C@@H](C(=O)N2CCN(c3cccc(Cl)c3)CC2)Oc2ccc(Cl)cc21 20043568 HMRJOWRVSAWDHO-IBGZPJMESA-N 470.378 2.869 0 40 JFAB COc1ccc(NC(=O)N(CCN2CCOCC2)Cc2cc3ccc(OC)cc3[nH]c2=O)cc1 20109220 JENMGPWQLSDTAI-UHFFFAOYSA-N 466.538 2.912 0 40 JFAB COc1ccc(CCNC(=O)c2cc(-c3cccs3)n([C@@H]3CCS(=O)(=O)C3)n2)cc1OC 20397457 VYXAIVJBVRDLQT-MRXNPFEDSA-N 475.592 2.961 0 40 JFAB CCn1c(COC(=O)COc2ccc(C)c(C)c2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 21365513 SIFQZKPHODOGKJ-UHFFFAOYSA-N 487.578 2.816 0 40 JFAB Cc1ccc(-n2nc(C)cc2NC(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCO4)C2=O)cc1 23104520 QJFAHBVTYUDXTH-DEOSSOPVSA-N 461.478 2.624 0 40 JFAB C[C@H]1CCCN(S(=O)(=O)c2ccc(C(=O)NCC3(N4CCOCC4)CCCCC3)cc2)C1 23718783 AQBCZJHGCSKJAU-FQEVSTJZSA-N 463.644 2.872 0 40 JFAB O=C(Nc1cccc(C(=O)N2CCN(S(=O)(=O)c3cccnc3)CC2)c1)c1ccc(F)cc1 25148453 RUAZAVBTBZCDAJ-UHFFFAOYSA-N 468.510 2.620 0 40 JFAB O=C(NCc1cccc(CN2CCCC2)c1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 32461905 GCIBTXRJILUTIC-UHFFFAOYSA-N 478.014 2.887 0 40 JFAB Cc1sc2nc(COC(=O)[C@@H]3CCCN(C4=NS(=O)(=O)c5ccccc54)C3)[nH]c(=O)c2c1C 32830363 QSZXLFQWFUUTPQ-CQSZACIVSA-N 486.575 2.506 0 40 JFAB CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)OCc3nc4ccccc4n3C(F)F)cc2)CC1 32885678 NSUJDIVBMCWJOF-UHFFFAOYSA-N 492.504 2.641 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)c3ccc(C(F)(F)F)cn3)CC2)cc1 32903188 GFQQHWGAGLXADS-UHFFFAOYSA-N 470.473 2.642 0 40 JFAB O=C1C[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2Cl)c1 32912741 JRLKLGAEKGKOII-ZBEGNZNMSA-N 475.375 2.944 0 40 JFAB COc1cc(Cl)c(C)cc1N[C@H](C)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 57739417 YSUBZIMELXVYFU-MRXNPFEDSA-N 451.976 2.991 0 40 JFAB COc1ccc(NC(=O)Cn2nc3n(Cc4ccccc4)c(=O)c4ccccc4n3c2=O)cc1 64580735 NBWPSOXMPHSSFB-UHFFFAOYSA-N 455.474 2.507 0 40 JFAB COc1ccccc1-n1c(=O)c2sccc2n(CC(=O)Nc2cc(OC)c(OC)c(OC)c2)c1=O 67217971 AELWOOQOIKTCBM-UHFFFAOYSA-N 497.529 2.887 0 40 JFAB O=C(Cn1c(=O)n(CCc2cccs2)c(=O)c2sccc21)N1CCN(Cc2ccccc2)CC1 67218704 GEJDUQNDDJUZQF-UHFFFAOYSA-N 494.642 2.873 0 40 JFAB CCOC(=O)C1=C(CN2CCc3ccccc3C2)NC(=O)N[C@@H]1c1cc(OC)c(OC)cc1OC 67287379 LBSGDANMPOFUMN-XMMPIXPASA-N 481.549 2.942 0 40 JFAB O=C(NCCc1c[nH]c2ccccc12)[C@@H]1[C@@H]2C=C[C@]3(CN(c4ccc5c(c4)OCO5)C(=O)[C@@H]13)O2 100784946 TYISQZWULVEIOK-KUZKVMKQSA-N 457.486 2.542 0 40 JFAB COCCn1/c(=N\C(=O)CCS(=O)(=O)c2ccc(OC)cc2)sc2cc(F)cc(F)c21 101117593 BFUWMWYTLNHHMZ-BSYVCWPDSA-N 470.519 2.927 0 40 JFAB C[C@H]1CCCCN1c1nc(=O)c2c([nH]1)NC(=O)C[C@H]2C(=O)Nc1ccc(Br)cc1 139088099 NFSBORBXHQFVKS-SMDDNHRTSA-N 460.332 2.976 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCc1ccc(CN2CCCC2=O)cc1 223246972 OKDWFNVANSPKBR-UHFFFAOYSA-N 499.633 2.851 0 40 JFAB Cc1ccc(NC(=O)C2(c3ccccc3)CCOCC2)cc1S(=O)(=O)N1CCN(C)CC1 223391896 GTSSZMVBOVCPAC-UHFFFAOYSA-N 457.596 2.618 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)Nc1nnc(-c2ccccc2)s1 224222795 LCZGKVNBJDRKGO-UHFFFAOYSA-N 488.591 2.806 0 40 JFAB CC(C)CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 224509637 KRGWFRFDFNHTKF-FQEVSTJZSA-N 499.633 2.843 0 40 JFAB Cc1cc(C(=O)N2CC[C@H](Oc3cccc(Br)c3)[C@@H](CC(=O)N3CCOCC3)C2)no1 257242973 IEZSOUWSTIPKMQ-JXFKEZNVSA-N 492.370 2.904 0 40 JFAB Cc1cc(NC(=O)COC(=O)CN2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc(C)c1Br 408658681 LMIMZDOOBPXOQC-RPLLJCPNSA-N 463.328 2.579 0 40 JFAB COC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(C(=O)OC(C)C)cc2)cc1 408663300 NEFJBSBSGKXLSH-UHFFFAOYSA-N 470.478 2.939 0 40 JFAB CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1 408667473 UBWXUGCCBJNUEC-NXQKYAITSA-N 484.549 2.791 0 40 JFAB COc1ccc(CN2CCOC[C@@](O)(COc3cccc(C)c3)C2)cc1OCCn1cccn1 585271587 IPIHDQWKQCBYNC-AREMUKBSSA-N 467.566 2.921 0 40 JFAB CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3ccnc(NC(C)=O)c3)CCO2)C1=O 643556935 PCOZXOMQRKFITL-MHZLTWQESA-N 494.592 2.905 0 40 JFAB O=C(NCC1CC1)c1nnc2n1CC[C@@]1(CC2)CCN(C(=O)c2cn3cc(Cl)ccc3n2)C1 2055793249 GJEVBPSJYBRACU-HSZRJFAPSA-N 467.961 2.588 0 40 JFAB Cc1c(N(CC(=O)NCc2ccccc2)S(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C 829273 YZXJHLBHBAFHJL-UHFFFAOYSA-N 490.585 2.996 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@H]1c1ccc(F)cc1 944726 KEOJLFCWLWFIHO-FNGUVFISSA-N 452.507 2.946 0 40 JFAB COc1cccc(N(CC(=O)NCCC(C)C)C(=O)Cn2nnc(-c3ccc(OC)c(OC)c3)n2)c1 6134018 STODKKZUIPBRMD-UHFFFAOYSA-N 496.568 2.561 0 40 JFAB O=S(=O)(c1ccccc1F)N1CCC[C@H](c2nc(O)c3nnn(Cc4ccccc4)c3n2)C1 6161938 ZOEIGZHGCYJNRR-INIZCTEOSA-N 468.514 2.683 0 40 JFAB C[C@@H]1C[C@@H](C)CN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2nc3ccccc3o2)C1 6531089 ADRBXRVMSWFCLT-HUUCEWRRSA-N 468.583 2.850 0 40 JFAB C[C@@H](CSc1nc2ccccc2o1)Cn1c(Br)nc2c1c(=O)[nH]c(=O)n2C 8708876 BAYAOYPRPAQFCN-SECBINFHSA-N 450.318 2.755 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)NC[C@@H](c3ccco3)N3CCCC3)cc2)C[C@@H](C)O1 8862031 ZMPKBVRJMGQVAN-UEXGIBASSA-N 461.584 2.644 0 40 JFAB COc1ccc(C)cc1-n1nnnc1SCC(=O)Nc1cc(Cl)ccc1-n1cncn1 8896431 TWXWPLNOUUYPHL-UHFFFAOYSA-N 456.919 2.944 0 40 JFAB COc1ccc(N2C[C@@H](C(=O)Nc3nnc(SCC(=O)NCc4ccco4)s3)CC2=O)cc1 8908177 KJFNMJYVEJUNRI-ZDUSSCGKSA-N 487.563 2.540 0 40 JFAB COc1ccccc1N1CCn2c1nc1c2c(=O)n(Cc2c(F)cccc2Cl)c(=O)n1C 9243440 PMFRUYCTNASDGW-UHFFFAOYSA-N 455.877 2.898 0 40 JFAB O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)[C@@H]1CCCCN1S(=O)(=O)c1ccccc1 9822320 KKNOOUZCLYUFNL-NRFANRHFSA-N 477.608 2.653 0 40 JFAB Cc1cc(C)cc(-n2nnnc2SCC(=O)N(Cc2cccs2)[C@@H]2CCS(=O)(=O)C2)c1 9948852 PKMRPMBXPQHROS-MRXNPFEDSA-N 477.637 2.649 0 40 JFAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1 10109604 LIBNRHZVRNNDJG-JOCHJYFZSA-N 482.606 2.936 0 40 JFAB COC(=O)C1=C(C(=O)c2ccc(Cl)cc2)[C@@H](c2ccc(OC)cc2OC)n2nnnc2N1 10231953 AWLOJLBGLHUEBV-GOSISDBHSA-N 455.858 2.669 0 40 JFAB CCOC(=O)N1CCN(C(=O)c2ccc3c(c2)C[C@@H](C)N3S(=O)(=O)c2ccccc2)CC1 10326187 KFOSBJZLOOVADV-QGZVFWFLSA-N 457.552 2.741 0 40 JFAB O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1cccnc1)N1CCN(c2ccccc2)CC1 11696072 GYIFSQUJKQWOKP-UHFFFAOYSA-N 454.527 2.765 0 40 JFAB O=C(CSc1nnc(N2CCOCC2)n1C1CC1)Nc1cc2c(cc1Br)OCCO2 11776789 QRRBHWDAMZQOLB-UHFFFAOYSA-N 496.387 2.714 0 40 JFAB COc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)cc1OC 12378269 XTEONZFPANKTIH-UHFFFAOYSA-N 458.496 2.791 0 40 JFAB Cn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)nnc1-c1ccc(Cl)cc1 12533176 GYRIRDNDGKBCAQ-UHFFFAOYSA-N 492.026 2.761 0 40 JFAB C[C@@H]1CCc2c(sc3nc(CCN4CCN(S(=O)(=O)c5ccccc5)CC4)nc(N)c23)C1 12609236 FMSKURQUTUFFGH-MRXNPFEDSA-N 471.652 2.947 0 40 JFAB O=C(CSc1ncnc2c1cnn2-c1ccccc1)NC[C@@H]1CN(Cc2ccccc2)CCO1 12786013 ANHGBPFMYPBEHU-OAQYLSRUSA-N 474.590 2.925 0 40 JFAB CCc1ccccc1NC(=O)CNC(=O)c1ccccc1NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1 12814805 KELAKGIENGZHBR-UHFFFAOYSA-N 493.545 2.588 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)CC2)c1 12997005 WOJDEIYBNFSGSN-GOSISDBHSA-N 459.568 2.852 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3cc(C)c(Cl)cc3OC)CC2)cc1 13058569 FSRZIQGULNYUFF-UHFFFAOYSA-N 467.975 2.611 0 40 JFAB COc1cccc(OC)c1C(=O)NC(=S)NCc1ccc(-c2nn3c(C)nnc3s2)cc1 14269651 WXAUZXYQUFPJOH-UHFFFAOYSA-N 468.564 2.983 0 40 JFAB O=C(NCc1ccc(-n2ccnc2)cc1)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1 20104789 AQBRNKSIQQIAHX-UHFFFAOYSA-N 456.543 2.870 0 40 JFAB Cc1ccc(N(CC(=O)NCCCN2CCOCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1C 20567892 QLAQXPOSKUOZOE-UHFFFAOYSA-N 480.030 2.991 0 40 JFAB COc1ccc(CN2C(=O)[C@@H]3[C@H](C(C)C)N[C@@]4(C(=O)Nc5c(Cl)cccc54)[C@@H]3C2=O)cc1 20611100 AVFBUDDCGRBDQG-GSRZOBFVSA-N 453.926 2.925 0 40 JFAB biogenic Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCC1(N2CCOCC2)CCCCC1 22185679 ATHCIGQKSWWCRJ-UHFFFAOYSA-N 463.644 2.935 0 40 JFAB Cc1cc(C)nc(-n2nc(C)c(CC(=O)N3CCN(Cc4nc(-c5ccsc5)no4)CC3)c2C)n1 23130594 ISAPWRDHWCYWBZ-UHFFFAOYSA-N 492.609 2.894 0 40 JFAB C[C@@H](CCc1ccccc1)NC(=O)Cn1c(CN2CCOCC2)nc2sc3c(c2c1=O)CCC3 23424813 KHDQBJIRYKMRRD-SFHVURJKSA-N 480.634 2.916 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)c3cc(Cl)c4c(c3)OCCO4)CC2)cc1 25779344 BQGGKBBHVNFBKI-UHFFFAOYSA-N 450.944 2.956 0 40 JFAB COc1ccc(C(=O)N2CCN(c3ccccc3O)CC2)cc1S(=O)(=O)N1CCCC[C@@H]1C 26525519 DTKXSTXVTQYNND-SFHVURJKSA-N 473.595 2.926 0 40 JFAB CC(C)(C)OC(=O)N1CCN([C@H](C(=O)O)c2c[nH]c3cc(NC(=O)CCC(=O)O)ccc23)CC1 31818514 PYQPXPNWLAMELK-FQEVSTJZSA-N 474.514 2.650 0 40 JFAB COc1ccc2cc([C@H](c3nnnn3C[C@H]3CCCO3)N3CCc4ccccc4C3)c(=O)[nH]c2c1 33936726 VKLWKOGMBGLIPL-ZJSXRUAMSA-N 472.549 2.850 0 40 JFAB O=C(N[C@@H](CCc1ccccc1)c1ccccc1)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 40145892 WXBJVXXZRSGBLD-RTWAWAEBSA-N 453.564 2.642 0 40 JFAB CCCS(=O)(=O)N1CCCC[C@@H]1C(=O)Nc1ccc2nc(N3CCOCC3)sc2c1 40150794 FWEKORMXVSAGKF-QGZVFWFLSA-N 452.602 2.666 0 40 JFAB CC(C)[C@@H](C)C[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C 42852640 KQBCIGPPRFLKLS-UMQUCXETSA-N 478.670 2.985 0 40 JFAB CCN1CCN(CCNC(=O)[C@@H]2CCCN(c3nc4c(-c5ccccc5)csc4c(=O)[nH]3)C2)CC1 49421232 SAABGSJOLSDXCY-HXUWFJFHSA-N 494.665 2.622 0 40 JFAB Cc1occc1-c1nnc(SCC(=O)N2CCN(CC(=O)NC(C)(C)C)CC2)n1-c1ccccc1 95360800 PNJIRTUHHATEPW-UHFFFAOYSA-N 496.637 2.987 0 40 JFAB Cc1ccc(CNC(=O)c2ccccc2NC(=O)COC(=O)CN2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1 102120564 BAVYNZJXMNWCEA-BGYRXZFFSA-N 491.544 2.582 0 40 JFAB O=C1C[C@@H](N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)C(=O)N1CCc1ccccc1 102988122 RQKMZYNBYHFPCK-XMMPIXPASA-N 477.586 2.516 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 222505242 OQLVDYHUUCLCBZ-AWEZNQCLSA-N 472.394 2.923 0 40 JFAB CC(C)CNS(=O)(=O)c1ccc(OCC(=O)NCCSc2nc(-c3ccccc3)n[nH]2)cc1 222656111 JNODNRLDZKDPGG-UHFFFAOYSA-N 489.623 2.693 0 40 JFAB CCOc1ccc(N(CCCC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)cc1 223883573 NCNDTRMQOOENSN-KRWDZBQOSA-N 482.624 2.912 0 40 JFAB CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 224079377 UEKNCSMHFOHVKA-LJQANCHMSA-N 477.602 2.968 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)COc1ccc(I)cc1 225208362 JEHGCGVYTNHPJE-CQSZACIVSA-N 452.292 2.833 0 40 JFAB COc1cccc(-c2noc(CN(C)C(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)n2)c1 225542115 YDIQKVGPMZJUQC-QGZVFWFLSA-N 488.541 2.944 0 40 JFAB COc1ccc(S(=O)(=O)N(CC(=O)NC[C@H]2COc3ccccc3O2)c2ccc(F)cc2)cc1 260888528 BCOZXDXVYNFFAI-FQEVSTJZSA-N 486.521 2.986 0 40 JFAB Cc1c(Br)ccc(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1C 408668118 UUVVWZWNBMDLOR-PRRIXCOJSA-N 477.355 2.967 0 40 JFAB O=C(CN1C(=O)S/C(=C\c2cn(CC(=O)N3CCCCC3)c3ccccc23)C1=O)N1CCOCC1 409128892 JHDANQGBLNTNHK-STZFKDTASA-N 496.589 2.549 0 40 JFAB O=C(CN1C(=O)S/C(=C/c2ccc3c(c2)OCO3)C1=O)Nc1ccc(N2CCOCC2)cc1 409144358 KSAVIHXVNLEGNB-UDWIEESQSA-N 467.503 2.927 0 40 JFAB O=C1N[C@@H](CC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@H]45)[C@@H]32)C(=O)N1Cc1ccccc1 524729226 KKKMURGQCMALKI-FPDJOHNTSA-N 462.594 2.919 0 40 JFAB biogenic Cc1cccc(OC[C@@]2(O)CN(Cc3cccc(OCCCN4CCCC4=O)c3)CC[C@@H]2O)c1 585280854 AZBWCRFCOGXEHR-BDYUSTAISA-N 468.594 2.763 0 40 JFAB CC(=O)N1CCc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(N[C@@H]3CCOC3)nc2C1 2048464828 HSWVJQBEXRKOBZ-QGZVFWFLSA-N 473.524 2.908 0 40 JFAB O=C(O)/C=C/C(=O)Nc1ccc(-c2cnc(-c3ccc(NC(=O)/C=C/C(=O)O)cc3)nc2)cc1 3143982 ZUVSEAHXQPFQJX-WGDLNXRISA-N 458.430 2.969 0 40 JFAB CCOc1cc(N2C(=O)C[C@H]3CS(=O)(=O)C[C@H]32)c(OCC)cc1NC(=O)c1ccccc1 4111813 FUKQHJMXLMLBMA-QFBILLFUSA-N 458.536 2.886 0 40 JFAB COC(=O)CCC(=O)Nc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1N1CCOCC1 8685109 KJTJAHIZVGKQHD-UHFFFAOYSA-N 481.958 2.869 0 40 JFAB Cc1ccc2c(c1)c1nnc(SCC(=O)N3CCN(c4ccc(F)cc4)CC3)nc1n2CC(=O)O 8690306 YSSQMCQDHOUBHZ-UHFFFAOYSA-N 494.552 2.953 0 40 JFAB aggregator C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)C2=O 9114000 CCNCSJYCLVQERV-LHSJRXKWSA-N 468.476 2.981 0 40 JFAB CS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)OCC(=O)NCc1ccc(Cl)cc1Cl 9128905 QHMDSGLICFAVII-SFHVURJKSA-N 471.362 2.539 0 40 JFAB CC(=O)NC1=NN(C(C)=O)[C@@]2(S1)C(=O)N(Cc1cc3c(cc1Cl)OCO3)c1ccccc12 9530778 ANGXVDQJJUNHQZ-NRFANRHFSA-N 472.910 2.771 0 40 JFAB COc1ccc(C(=O)N[C@H](C)c2ccc(-n3cncn3)cc2)cc1S(=O)(=O)NC1CCCC1 9586946 UHYYAILDUYRVKR-MRXNPFEDSA-N 469.567 2.988 0 40 JFAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)Nc3ccc4c(c3)NC(=O)[C@@H](C)O4)c12 9638915 BRYKOMCYGHDUMG-CJNGLKHVSA-N 495.561 2.948 0 40 JFAB COc1cccc(-c2nnn(CC(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)n2)c1 9781268 IIHPDFROIPBCSM-UHFFFAOYSA-N 470.555 2.552 0 40 JFAB O=S(=O)(c1ccc(S(=O)(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)cc1)N1CCCC1 9816745 PSDHFMOOOBUOLH-FQEVSTJZSA-N 478.592 2.768 0 40 JFAB O=C(CSc1ccc2c(c1)CCC2)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9822156 ODPSMFNNAUMYSP-UHFFFAOYSA-N 488.631 2.962 0 40 JFAB Cc1cccc(NC(=O)CNC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)c1C 12527416 VFNOIGVDLAUHSK-UHFFFAOYSA-N 458.584 2.522 0 40 JFAB C[C@@H](NC(=O)c1ccco1)C(=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 12532523 IVVYOMZUQGJQAZ-CQSZACIVSA-N 471.491 2.609 0 40 JFAB COc1ccccc1-n1c(SCC(=O)N2CCCC[C@H]2C(=O)O)nnc1N1CCCCC1 12561283 DHPDUDPDZZNBLF-KRWDZBQOSA-N 459.572 2.824 0 40 JFAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)c3nn(C)c(=O)c4ccccc34)cc2)C1 12696583 APRIFFLTOJZVSA-HZPDHXFCSA-N 454.552 2.852 0 40 JFAB O=C(/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1)N1CCN(C(=O)c2cccs2)CC1 12749193 LDHHKJXAARCISU-JXMROGBWSA-N 485.587 2.817 0 40 JFAB Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CCn3nc(-c4cccs4)oc3=O)cc2)c1C 12785626 RRSPRKHHVCDDJM-UHFFFAOYSA-N 489.535 2.999 0 40 JFAB C[C@H](Oc1ccccc1C(=O)NCc1ccccc1)C(=O)N1CCN(C(=O)c2ccco2)CC1 12803846 CFHWIAPBXHFDGP-IBGZPJMESA-N 461.518 2.962 0 40 JFAB Cc1noc(C)c1COc1ccc(CC(=O)NCc2ccccc2S(=O)(=O)N2CCOCC2)cc1 12890866 CUPUMNODKKYZCN-UHFFFAOYSA-N 499.589 2.750 0 40 JFAB COc1cccc(C(=O)N2CCN(Cc3nc4sc5c(c4c(=O)[nH]3)CCCC5)CC2)c1OC 12917949 BIIJZYYSRKFGOJ-UHFFFAOYSA-N 468.579 2.839 0 40 JFAB CNC(=S)N1CCc2cc(OC)c(OC)cc2[C@@H]1c1cc2cc3c(cc2[nH]c1=O)OCO3 13086054 HXKKBIUMVWVDPA-OAQYLSRUSA-N 453.520 2.726 0 40 JFAB O=C(CCc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)CC1 13730175 ANQVNZBLMBZYEJ-UHFFFAOYSA-N 480.590 2.760 0 40 JFAB O=C(CN1CCN(C(=O)c2cccc(CN3CCCC3=O)c2)CC1)Nc1ccccc1Cl 14086493 SYTLHNXKZXIAKI-UHFFFAOYSA-N 454.958 2.859 0 40 JFAB C[C@@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)N2CCS[C@@H]2c2ccccc2F)C1=O 14129543 KMMNKKZVDYUDKI-OFNKIYASSA-N 471.510 2.638 0 40 JFAB COCCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 18079534 JTHDGYGPOBIHFN-UHFFFAOYSA-N 474.579 2.534 0 40 JFAB Cc1cccc(C)c1NC(=O)Cn1c(=O)n(CCC(=O)NCc2ccco2)c(=O)c2ccccc21 20152888 RSVYLDYBJURVIW-UHFFFAOYSA-N 474.517 2.718 0 40 JFAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3cccc(OC)c3)CC2)N[C@@H]1c1cccc(Cl)c1 20801721 NYKRTIRQGUPYBL-NHCUHLMSSA-N 470.957 2.877 0 40 JFAB Cc1cc(C)n(CCCNC(=O)c2ccccc2NS(=O)(=O)c2ccc3c(c2)OCCO3)n1 20957119 YUWJYMAMSZIIII-UHFFFAOYSA-N 470.551 2.892 0 40 JFAB CCN1CCN(C(=O)[C@H](C)Sc2nc3nn(-c4ccccc4)c(=O)c-3c3n2CCCCC3)CC1 21739190 RSUZGBZMRKSDQF-SFHVURJKSA-N 480.638 2.905 0 40 JFAB O=C(C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 23846397 AVMQWNWBDJETLB-LICLKQGHSA-N 497.617 2.772 0 40 JFAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)c1cccc(I)c1 24069792 XNXFGCDSLYXJNG-MRXNPFEDSA-N 487.363 2.736 0 40 JFAB COc1cc2nc(CN3CCOCC3)n(CC(=O)Nc3ccc(F)c(Cl)c3)c(=O)c2cc1OC 26396711 JAPPRAXHLBTJME-UHFFFAOYSA-N 490.919 2.677 0 40 JFAB COC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(S(=O)(=O)NCC(F)(F)F)cc2)c1 26535286 YOCZAZWBWBFUBA-UHFFFAOYSA-N 486.877 2.768 0 40 JFAB COC(=O)c1ccc(COc2ccc([C@@H]3NC(=S)NC(C)=C3C(=O)N3CCOCC3)cc2)cc1 32665996 UHNHZDFWKCMQSX-QFIPXVFZSA-N 481.574 2.704 0 40 JFAB O=C1C[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2Cl)c1 32912740 JRLKLGAEKGKOII-MEDUHNTESA-N 475.375 2.944 0 40 JFAB Cc1[nH]c2ccccc2c1C(=O)[C@@H](C)OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCOCC1 32945499 BKOZFMDPMMGZNH-QGZVFWFLSA-N 499.589 2.991 0 40 JFAB O=C(Cn1nc2c3sc(N4CCCC4)nc3ncn2c1=O)Nc1ccc(C(F)(F)F)cc1 33309148 WTWRSSFAIDMMLY-UHFFFAOYSA-N 463.445 2.758 0 40 JFAB CC(C)(C)OC(=O)N1CCN(CCNC(=O)NCc2ccc(NC(=O)c3ccco3)cc2)CC1 40155886 AUDOTJNJXQYASN-UHFFFAOYSA-N 471.558 2.884 0 40 JFAB Cc1ccc2c(c1)N(S(C)(=O)=O)CC[C@@H](C(=O)Nc1ccccc1C(=O)N1CCCC1)O2 64988392 GISJXUACHGSSGR-NRFANRHFSA-N 457.552 2.787 0 40 JFAB CCOC(=O)N1CCC(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccccc2)CC1 67239462 KXVNBPFHBFLFGK-UHFFFAOYSA-N 469.567 2.851 0 40 JFAB O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1cccc2[nH]ccc12 95479782 BZWIICWACLIDPX-UHFFFAOYSA-N 458.515 2.559 0 40 JFAB CC(C)(C)OC(=O)[C@H]1CC(C(=O)NCc2ccccc2Cn2cncn2)=NN1c1ccccc1 95947887 MSVMPBGMHLQWAC-JOCHJYFZSA-N 460.538 2.919 0 40 JFAB COCCn1c(C)cc(/C=c2\sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OC)=C(C)N=3)c1C 98086669 NKARSOLLFJSBPG-JKALPCAWSA-N 471.604 2.534 0 40 JFAB CCN1C(=O)/C(=c2\s/c(=C3\Sc4ccccc4N3C)c(=O)n2C)N(c2ccccc2)C1=S 100500405 JMRKKCIWJQVOCZ-CAFBOWOJSA-N 480.640 2.516 0 40 JFAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)[C@H](C)C(=O)N[C@H]1CCCc2ccccc21 103931171 WUYLAOBZYDFSFK-XQFWAAQXSA-N 458.628 2.874 0 40 JFAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)NCc3nc(-c4ccccc4)no3)s2)cc1 223179389 PRGUMHDPFSNGEX-UHFFFAOYSA-N 456.509 2.627 0 40 JFAB O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)NCCOc1ccccc1 223857959 DOEJSBNJYGTIRX-UHFFFAOYSA-N 486.521 2.987 0 40 JFAB COC(=O)[C@@H]1[C@]2(C)N=c3s/c(=C\c4ccc(Cl)cc4Cl)c(=O)n3[C@H]3c4ccccc4O[C@]312 252444415 VLQVIQLGKYBJKS-OHMJQDQLSA-N 487.364 2.961 0 40 JFAB CO[C@]12C[C@@H]3[C@H]([C@H](C)C1=CC(=O)O2)[C@H](O)[C@H](OC(C)=O)[C@@H]1C(C)(C)[C@@H](OC(C)=O)CC[C@]13C 253389908 MIFAMIONJNEQDA-XRGBJWALSA-N 464.555 2.765 0 40 JFAB biogenic,in-vitro COC(=O)c1ccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccc(OC)cc3)n2C)cc1 408595320 HBFQODRYXMTUFA-AWEZNQCLSA-N 483.550 2.832 0 40 JFAB CN(Cc1ccccc1)C(=O)C[C@@]1(COc2ccc(F)cc2)CN(C(=O)c2cncnc2)CCO1 585287556 YUVQHTNAGHTKHB-SANMLTNESA-N 478.524 2.955 0 40 JFAB COC(=O)C[C@H](c1c[nH]nc1-c1ccc(OC)cc1)c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O 604419043 ONAUSYWDHYBRDA-LJQANCHMSA-N 477.521 2.922 0 40 JFAB Cc1cc(N2CCCS2(=O)=O)ccc1C(=O)N[C@H](c1nc(C(C)C)no1)C1CCOCC1 622528651 GCOQIHMPMDFGAR-IBGZPJMESA-N 462.572 2.939 0 40 JFAB O=C(COc1ccc(F)cc1F)N1CCO[C@@]2(CCCCc3ccccc3OCCNC2=O)C1 643556257 IHDCKRCEGWZPON-VWLOTQADSA-N 474.504 2.863 0 40 JFAB CN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)CCc3cccnc3)CCO2)C1=O 643556401 LNDCTRFPMUCUHE-SANMLTNESA-N 451.567 2.876 0 40 JFAB CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3ccnc(C)n3)CCO2)C1=O 643557499 WTEZHXHIIHLCQJ-VWLOTQADSA-N 452.555 2.650 0 40 JFAB COc1cc(C(=O)N2CCC3(CCCCOC[C@H](C)NC(=O)[C@H](C)NC3=O)CC2)c2ccccc2n1 643564090 GEUYKIOVQVHNIL-OALUTQOASA-N 496.608 2.676 0 40 JFAB CC(=O)N1CC(C(=O)N2CCOCCOc3ccccc3Oc3ccc(Cl)cc3NC(=O)C2)C1 643565554 JIFQCDWLLWAAMT-UHFFFAOYSA-N 487.940 2.787 0 40 JFAB Cc1cnc(Nc2nccc(C3CCN(Cc4cnc(N5CCOCC5)nc4)CC3)n2)s1 2037834961 LWSXPJTZIKNBMJ-UHFFFAOYSA-N 452.588 2.991 0 40 JFAB O=C(COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)NCc1ccccc1 3481708 RGCRBFSYNUJOKW-UHFFFAOYSA-N 450.944 2.988 0 40 JFAB COc1ccc(NC(=O)N[C@H]2CO[C@@H]3[C@H](OC(=O)Nc4ccc(C(C)=O)cc4)CO[C@H]23)cc1 4235824 FLVOCDXLYDNJLR-DOIPELPJSA-N 455.467 2.803 0 40 JFAB biogenic,in-vitro CCOCCCN(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NCCC(C)C)c1ccc(F)cc1 6600056 ZWBRCNYEXVKPET-IBGZPJMESA-N 493.605 2.736 0 40 JFAB COc1ccc(-n2c(=O)c3ccccc3n(CC(=O)NCCc3ccc(OC)c(OC)c3)c2=O)cc1 8593408 KTMHSCKYSRULDY-UHFFFAOYSA-N 489.528 2.537 0 40 JFAB C[C@H](OC(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12)C(=O)N(C)Cc1cccc(F)c1 8703898 RWXJQYDQYGHRAQ-ZDUSSCGKSA-N 477.539 2.641 0 40 JFAB O=C(NCCn1ncc2c(=O)n(Cc3cccc4ccccc34)cnc21)c1ccc2c(c1)OCO2 9016521 VRYXZUBGBWFLIW-UHFFFAOYSA-N 467.485 2.953 0 40 JFAB CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)CC)[C@@H](c3ccc(OC)cc3)C2)cc1 9380820 VPYGZFCTQFMKKQ-HXUWFJFHSA-N 451.570 2.958 0 40 JFAB CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1CCc2ccccc2C1 9612549 JWSKJGPSBBYVDX-UHFFFAOYSA-N 486.638 2.551 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2cc(C)nn2-c2nc(C)c(C)c(O)n2)cc1 9660387 SPULCWPTJVFEOS-UHFFFAOYSA-N 458.544 2.576 0 40 JFAB biogenic CCS(=O)(=O)N1CCc2cc(C3=NN=C(NCc4ccc5c(c4)OCO5)SC3)ccc21 9780418 WGIWMDDAAAJYDF-UHFFFAOYSA-N 458.565 2.724 0 40 JFAB CCOC(=O)C1=C(CSc2nc3sc4c(c3c(=O)n2CCOC)CCC4)NC(=O)N[C@H]1CC 9962679 WENAYVBWJGCUSK-ZDUSSCGKSA-N 492.623 2.594 0 40 JFAB Cc1cc(NC(=O)COC(=O)CN2C(=O)N[C@@]3(C[C@H](C)CC(C)(C)C3)C2=O)n(-c2ccccc2)n1 10021194 CCOOAEDHBXSRTF-PUAOIOHZSA-N 481.553 2.799 0 40 JFAB NC(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)cc1 10128726 MJVBKMOEKNFOQW-HXUWFJFHSA-N 457.939 2.967 0 40 JFAB NC(=O)c1c(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)s2)sc2c1CCC2 10187189 CWGWWQPRXKQSLY-JTQLQIEISA-N 460.002 2.842 0 40 JFAB O=C(COc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)N2CCN(c3cnccn3)CC2)cc1 11964120 LLBNLDIUEKXXEF-UHFFFAOYSA-N 487.969 2.658 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC[C@@H](Nc1ccccc1)C(C)C 12557663 QMXCJRHDEOLIJI-OAQYLSRUSA-N 461.584 2.583 0 40 JFAB C[C@@H](NC(=O)CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)[C@H](c1ccccc1)N1CCOCC1 12601503 FVEACOGKFSDUMF-NTKDMRAZSA-N 491.558 2.801 0 40 JFAB COc1ccc(/C=C2\N=C(SCC(=O)NC(N)=O)N(c3ccc(OC(F)F)cc3)C2=O)cc1 12619246 VBFSFNCCGQLUTB-YBEGLDIGSA-N 476.461 2.968 0 40 JFAB Cc1ccc(NC(=O)CSCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 12636415 UABLCYCURVCRHL-UHFFFAOYSA-N 461.609 2.508 0 40 JFAB O=C(NCc1ccccc1OC(F)F)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 12825193 DMYUXDGBSHBFQU-UHFFFAOYSA-N 482.505 2.776 0 40 JFAB CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)cc1 13019706 RDNSBYLUEMAAAI-IYBDPMFKSA-N 495.548 2.864 0 40 JFAB CCCc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CCCN3C(=O)c3cccs3)CC2)cc1 13042213 GQLHZHDACOSGBC-FQEVSTJZSA-N 475.636 2.838 0 40 JFAB COc1cccc(-c2nn(CN3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)c(=S)n2C)c1 13073607 FGUNRYMMVUTOGZ-UHFFFAOYSA-N 477.587 2.730 0 40 JFAB Cc1ccc(-n2nnnc2SCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1C 13400236 FPOYYMUBQNKDBW-IBGZPJMESA-N 450.524 2.665 0 40 JFAB COCCNC(=O)[C@H](c1cccc(OC)c1)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21 13508990 JYOMTCYDOMFKCF-SANMLTNESA-N 487.560 2.973 0 40 JFAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CN2CCC[C@@H](C(N)=O)C2)cc1OC 14129523 LCVXBVXSNIUYNJ-SJLPKXTDSA-N 456.568 2.640 0 40 JFAB Cc1nn(-c2ccccc2)c(C)c1CNC(=O)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1 14135598 LERJZHDXGSRQEZ-NRFANRHFSA-N 468.579 2.876 0 40 JFAB Cc1cc(C)c(NC(=O)[C@H](C)OC(=O)CCNS(=O)(=O)c2ccc3c(c2)OCCO3)c(C)c1 14167710 VREBVFJKPUVHRE-KRWDZBQOSA-N 476.551 2.622 0 40 JFAB Cc1csc(CC(=O)N2CCN(C(=O)[C@H]3CCCN(C(=O)Nc4ccccc4)C3)CC2)n1 14201727 CESLQIZQZFPXFG-SFHVURJKSA-N 455.584 2.609 0 40 JFAB Nc1c(N(Cc2ccccc2)C(=O)COc2ccc(F)cc2)c(=O)[nH]c(=O)n1Cc1ccccc1 14383010 DBXBFQQUYCJYTJ-UHFFFAOYSA-N 474.492 2.918 0 40 JFAB O=C1CCc2cc(S(=O)(=O)N3CCN(C(=O)C45CC6CC(CC(C6)C4)C5)CC3)cc3c2N1CCC3 15779847 JHXLICJJDLDNBG-UHFFFAOYSA-N 497.661 2.961 0 40 JFAB C[C@@H]1CCC[C@@H](NC(=O)NC(=O)CN(c2nccs2)S(=O)(=O)c2ccccc2)[C@@H]1C 19424910 KGRUUTJBVIUYJK-BFYDXBDKSA-N 450.586 2.989 0 40 JFAB COc1ccc(S(=O)(=O)N(CC(=O)NCCCOC(C)C)c2ccccc2)cc1OC 19856774 PZTOTUGPEMGVAE-UHFFFAOYSA-N 450.557 2.830 0 40 JFAB CCCS(=O)(=O)N1C[C@@H]2C[C@H](C1)c1ccc(-c3ccccc3CN3CCOCC3)c(=O)n1C2 20503630 YCPZIPOGYPRGAK-PZJWPPBQSA-N 471.623 2.506 0 40 JFAB biogenic,in-vitro CCN(CC(=O)Nc1ccc(N2CCCC2)cc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 21384434 ALQKDEBEVDVKTH-UHFFFAOYSA-N 476.581 2.541 0 40 JFAB O=C(CN1CCN(Cc2cc(=O)n3ccsc3n2)CC1)Nc1ccc2c(c1)OC1(CCCCC1)O2 22790558 RRABVBJXDNQKQA-UHFFFAOYSA-N 495.605 2.944 0 40 JFAB NC(=O)c1c(NC(=O)CN2CCN(Cc3nc4ccccc4s3)CC2)sc2c1CCC2 22805591 DVOJWUFGZKVEJX-UHFFFAOYSA-N 455.609 2.702 0 40 JFAB CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)CCc2c(C)noc2C)c(=O)[nH]c1=O 23123205 YFQMIRJVTSOOOA-UHFFFAOYSA-N 469.542 2.698 0 40 JFAB O=C(CSc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cn1)NC1CCCC1 23847181 YPQRHVLHAAOYGH-UHFFFAOYSA-N 474.652 2.739 0 40 JFAB O=C(c1oc2ccccc2c1COc1ccccc1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 23994698 DUDXFMJMZOPQQQ-SFHVURJKSA-N 454.548 2.957 0 40 JFAB COc1cc(OC)cc([C@H](NC(=O)CCCc2nc3ccccc3c(=O)[nH]2)c2nccn2C)c1 24024413 ZIUULUVHRLJHPT-QHCPKHFHSA-N 461.522 2.902 0 40 JFAB Cc1cccc2c(=O)n(CCCC(=O)NC[C@@H](c3ccc(F)cc3)N3CCOCC3)cnc12 24614816 JITBDJSRBXOYQA-QFIPXVFZSA-N 452.530 2.814 0 40 JFAB CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)CN1C(=O)N[C@@]2(C[C@@H](C)CC(C)(C)C2)C1=O 29231875 IMIAAOHKFLJNKC-UPCLLVRISA-N 458.559 2.619 0 40 JFAB O=C(NCc1ccccc1)[C@@H]1CSCN1C(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1 30583558 VFCURSACNGTHQU-FQEVSTJZSA-N 491.610 2.832 0 40 JFAB CCOC(=O)c1ccc(NS(=O)(=O)c2cc3c(cc2Br)NC(=O)CO3)cc1 31665707 QBYNDVATTLROHV-UHFFFAOYSA-N 455.286 2.758 0 40 JFAB CCOc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)[nH]n2)cc1 32985016 CWDIMWYXZKHUTM-UHFFFAOYSA-N 473.530 2.711 0 40 JFAB CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C(=O)CCC(=O)c1ccc2c(c1)OCCO2 32999588 AJJQNLJGMKRSTQ-UHFFFAOYSA-N 481.505 2.723 0 40 JFAB CCOc1ccc2nc(NC(=O)CN3CCN(S(=O)(=O)c4cccc(F)c4)CC3)sc2c1 34887565 LVPJGJISOMQEEJ-UHFFFAOYSA-N 478.571 2.779 0 40 JFAB CC(C)(C)OC(=O)N1CCN(CC(=O)NCCN2C(=O)S/C(=C\c3ccccc3F)C2=O)CC1 35278782 HJMHAGHWFNEOOF-JXAWBTAJSA-N 492.573 2.531 0 40 JFAB Cc1noc(C)c1CN1CCN([C@@H](C(=O)O)c2cn(CC(=O)O)c3cc(Cl)ccc23)CC1 36352839 SKTPLRCYBHAIBN-OAQYLSRUSA-N 460.918 2.928 0 40 JFAB O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)N(CC1=CCSC1)c1ccccc1 36386070 QAZPWYYCPUJOCC-UHFFFAOYSA-N 457.621 2.699 0 40 JFAB CCOC(=O)NC(=O)COC(=O)c1cc(S(=O)(=O)N(C)c2ccc(F)cc2)ccc1Cl 40123163 APVMIHJNDSRUIQ-UHFFFAOYSA-N 472.878 2.734 0 40 JFAB CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(N3CCCN(C(=O)C4CC4)CC3)cc2)cc1 44225715 XPVCANCKOWHCLX-UHFFFAOYSA-N 470.595 2.638 0 40 JFAB COc1ccc(NC(=O)Cn2c(=O)n(Cc3cccc(OC)c3)c(=O)c3sccc32)cc1 57426835 RBNQRDIJSKVHCQ-UHFFFAOYSA-N 451.504 2.929 0 40 JFAB CCOC(=O)C1CCN([C@@H](c2cc3cc(C)ccc3[nH]c2=O)c2nnnn2C(C)(C)C)CC1 57608076 UTTHMCXDCMSVKC-FQEVSTJZSA-N 452.559 2.943 0 40 JFAB COC(=O)c1ccc(F)c(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)c1 58003511 IWEBRCUQBACHAF-AWEZNQCLSA-N 470.544 2.834 0 40 JFAB COCCCNC(=S)NCCN1C(=O)S/C(=C/c2cccc(Br)c2)C1=O 96758997 YATQEAULMZXBPH-SDNWHVSQSA-N 458.403 2.986 0 40 JFAB O=C(CN1CCn2nnc(-c3nc(-c4ccsc4)no3)c2C1=O)Nc1ccc(Cl)cc1 98212674 DJKDWQCLHPVNAP-UHFFFAOYSA-N 455.887 2.805 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1 222873292 LTLLNEJFOVLMQG-GOSISDBHSA-N 475.586 2.706 0 40 JFAB CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 222935754 HUBZXFQPSLIVAX-BHIFYINESA-N 453.583 2.702 0 40 JFAB COc1ccc(CN2C(=O)N[C@@H](CCC(=O)N[C@H](CCSC)c3nnc4ccccn34)C2=O)cc1 223224490 FSEQSHOGWURRNV-MOPGFXCFSA-N 496.593 2.549 0 40 JFAB COc1ccccc1OCCNC(=O)[C@H](C)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 224012083 SFHNUTCOYBPBCP-AWEZNQCLSA-N 456.948 2.707 0 40 JFAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 224987074 BDSSPGBSYLIDHO-QZTJIDSGSA-N 463.575 2.924 0 40 JFAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)Nc1ccccc1C(=O)N1CCCC1 225056515 RKRBJRHLXRHVNB-UHFFFAOYSA-N 459.568 2.753 0 40 JFAB CC(=O)N[C@@]12CCN(C(C)=O)C[C@@H]1[C@@H](c1ccccc1)N(S(=O)(=O)Cc1cccc(Cl)c1)C2 257260028 LBBGYUWEIZSIHF-WXFUMESZSA-N 490.025 2.970 0 40 JFAB CCCC[C@H](C(=O)OCC(=O)Nc1ccc(C(=O)OC)cc1)N1C(=O)c2ccccc2C1=O 408671628 ZPGQZNYTVRWKIH-LJQANCHMSA-N 452.463 2.810 0 40 JFAB CCOCCCNC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1 409176515 PUIZHKMEMQHQLD-UHFFFAOYSA-N 454.520 2.581 0 40 JFAB Cc1nccn1CCCNC(=O)c1ccc2c(c1)Cc1cccc(c1)C(=O)NCCOCCO2 643573556 YHBZSMKMADZXBT-UHFFFAOYSA-N 462.550 2.741 0 40 JFAB O=C(NC1CC1)c1nnc2n1C[C@@H]1N(C(=O)c3cc(C4CC4)on3)CC[C@]1(c1ccccc1)CC2 1565555951 KEJUPLADWABTID-LVXARBLLSA-N 472.549 2.835 0 40 JFAB COc1ccc(C(=O)N2CC[C@]3(CCc4nnc(C(=O)NC5CCCC5)n4CC3)C2)c(OC)c1 2055785083 BFACAJYMIMUIHP-VWLOTQADSA-N 467.570 2.837 0 40 JFAB COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1OC 1216175 DMISAQCTXCPHLF-XSFVSMFZSA-N 481.530 2.761 0 40 JFAB COc1ccc(NC(=O)COC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)cc1 2619247 QLOJGKBBOMGTAQ-UHFFFAOYSA-N 451.456 2.868 0 40 JFAB CCn1cc(NC(=O)CCn2nc(C(F)(F)F)c(Br)c2C2CC2)c(C(N)=O)n1 2780674 HCPNGHVTRZVYTO-UHFFFAOYSA-N 463.258 2.886 0 40 JFAB CCN(C(=O)CSc1nnc(-c2ccccc2Br)o1)[C@@H]1CCS(=O)(=O)C1 3363895 YMXJJWPSUMBPLI-LLVKDONJSA-N 460.375 2.627 0 40 JFAB CC[C@@H](C)n1c(S[C@H](C)C(=O)OC)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 8893281 KJWNSMVZANVKOA-HUUCEWRRSA-N 468.601 2.591 0 40 JFAB COC(=O)Cc1c(C(=O)OC)sc(NC(=O)CSc2ccccc2F)c1C(=O)OC 9125951 PLSJZXXCDQTUBI-UHFFFAOYSA-N 455.485 2.907 0 40 JFAB COc1ccc(C)cc1N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)CC1=O 9342274 HEPNQYDMHNISRM-KRWDZBQOSA-N 457.552 2.780 0 40 JFAB Cc1nc2ccccc2n1CCNC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1 9466934 ZHVRACGDUNPDAO-UHFFFAOYSA-N 455.584 2.625 0 40 JFAB O=C(CSc1nnnn1-c1ccc(Cl)cc1)N(Cc1cccs1)[C@@H]1CCS(=O)(=O)C1 9607740 FZSSAGLNECMQKV-OAHLLOKOSA-N 484.028 2.685 0 40 JFAB CC1CCN(CCCNC(=O)N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)CC1 9646945 KXXKFCBSCUIFOG-UHFFFAOYSA-N 487.464 2.587 0 40 JFAB CC(=O)N1CCc2c(sc(NC(=O)c3cccc(NS(=O)(=O)c4ccccc4)c3)c2C(N)=O)C1 9714755 FAQJNMZLJILHNE-UHFFFAOYSA-N 498.586 2.805 0 40 JFAB Cc1ccccc1-n1c(C)c(C)n2c3c(=O)n(CC(=O)OCc4ccccc4)c(=O)n(C)c3nc12 9829461 TVAIEQHXUJTDMG-UHFFFAOYSA-N 471.517 2.807 0 40 JFAB CCOc1ccc(N(CC(=O)N2CCC(C(=O)OC)CC2)S(=O)(=O)c2ccc(F)cc2)cc1 10542088 NQHIPDUNCKURNL-UHFFFAOYSA-N 478.542 2.831 0 40 JFAB Cc1ccc(C)c(Cn2c(N3CCN(CCCc4ccccc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)c1 12312366 XITPKOHWONJSIU-UHFFFAOYSA-N 486.620 2.843 0 40 JFAB O=C(NCC(=O)N1CCC(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)CC1)c1ccccc1 12324360 XLCWXDUDCJSBGP-UHFFFAOYSA-N 468.985 2.657 0 40 JFAB O=C(NCc1ccc(CN2CCCCC2)cc1)c1nc(CS(=O)(=O)c2ccccc2)no1 12376825 HBMLYDDKHFLATP-UHFFFAOYSA-N 454.552 2.959 0 40 JFAB O=C(N[C@@H]1CCSc2c(F)cccc21)c1cc(S(=O)(=O)N2CCOCC2)ccc1F 12798663 CNJSPPXFQLNOPA-GOSISDBHSA-N 454.520 2.953 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc4c3O[C@H](C)[C@@H]4C)CC2)cc1OC 12806335 UQNBVMYKUKCZHI-JKSUJKDBSA-N 460.552 2.735 0 40 JFAB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 12892663 FIUFFBDFBKZRLZ-UHFFFAOYSA-N 450.495 2.508 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(C(=O)C3=Cc4cc(Cl)ccc4OC3)CC2)cc1OC 12919203 LKMOYHCGDSHMPF-UHFFFAOYSA-N 478.954 2.666 0 40 JFAB COc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)ccc1OC(F)F 12973336 HDLRKZHBTOJPIE-UHFFFAOYSA-N 498.504 2.605 0 40 JFAB Cc1c(Cl)cccc1NC(=O)CNC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 12993219 QKJNPBFHFAFEMI-UHFFFAOYSA-N 467.950 2.943 0 40 JFAB CCOc1ccc2[nH]c(=O)c(CN(CCO)[C@H](c3nnnn3Cc3ccco3)C(C)C)cc2c1 13500534 XNJGPBGVSYVDLU-QFIPXVFZSA-N 466.542 2.746 0 40 JFAB O=C(CN1CCc2nc(N3CCCC3)[nH]c(=O)c2C1)Nc1ccccc1N1CCCCCC1 13564789 FFCKMDWLYSHWSF-UHFFFAOYSA-N 450.587 2.747 0 40 JFAB NS(=O)(=O)c1ccc(NC(=O)c2ccc3c(c2)CCCN3S(=O)(=O)c2ccccc2)cc1 13583582 BGLRGJOLNCJVEW-UHFFFAOYSA-N 471.560 2.728 0 40 JFAB O=C(NCCN1C(=O)S/C(=C\c2ccc(Cl)cc2Cl)C1=O)[C@H]1CCS(=O)(=O)C1 14073646 MZOZEETXELSOKM-ODYDIQAQSA-N 463.364 2.581 0 40 JFAB COCCCN(C(=O)c1ccccc1C(F)(F)F)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 14509227 ATLBLCWHPQOUPR-UHFFFAOYSA-N 476.455 2.869 0 40 JFAB CC(C)(C)n1nnnc1[C@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCN(c2ccccc2)CC1 19084839 VTJBYRCEKDTJCP-QHCPKHFHSA-N 487.564 2.910 0 40 JFAB CCOc1ccc(Nc2nc(N)nc(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)n2)cc1 19899233 KCHWQWWHJZJXGW-UHFFFAOYSA-N 463.542 2.643 0 40 JFAB COc1ccccc1NC(=O)Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2cccnc21 20861223 RVPGMPJVNOEKRE-UHFFFAOYSA-N 450.882 2.907 0 40 JFAB COc1ccccc1CCC(=O)OCC(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 23080620 FSDWTOXUQWMBOQ-UHFFFAOYSA-N 460.552 2.984 0 40 JFAB CCCn1c(Cn2cccc(C(F)(F)F)c2=O)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 23107690 FIASRMOBXCPGTF-UHFFFAOYSA-N 484.500 2.696 0 40 JFAB COc1ccc(C(=O)N[C@@H](CN2CCOCC2)c2ccccc2)cc1S(=O)(=O)NC1CCCC1 23882295 ZEWJOYPBDAUYRC-QFIPXVFZSA-N 487.622 2.719 0 40 JFAB C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CN3C(=O)N[C@@](C)(c4ccccc4)C3=O)cc2)C1 24753761 UNNWCMSAYVDNGN-XDHUDOTRSA-N 484.578 2.513 0 40 JFAB NS(=O)(=O)c1ccc(CNC(=O)c2ccn(COc3cccc(C(F)(F)F)c3)n2)cc1 27973246 DIJNSAQJGAFAEU-UHFFFAOYSA-N 454.430 2.516 0 40 JFAB CCOC(=O)c1c(NC(=O)CN2CCN(c3cc(C)nc4ncnn34)CC2)sc2c1CC[C@H](C)C2 30591265 FYEGOXVEMXILPR-HNNXBMFYSA-N 497.625 2.556 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC(C)=O)c3)c(=O)n2[C@H]1c1cccs1 34262046 ZFEIWWAKKYBIMD-YWFITGJYSA-N 468.556 2.785 0 40 JFAB CCOC(=O)c1c(C)oc2nc(CN3CCN(CC(=O)Nc4ccccc4CC)CC3)nc(O)c12 39987582 FHKJYJQKQABXTJ-UHFFFAOYSA-N 481.553 2.732 0 40 JFAB O=C(NCc1ccccc1CN1CCCC1=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 43770416 AGNZVBLHNHILEK-FQEVSTJZSA-N 473.570 2.665 0 40 JFAB CCOC(=O)C1=C(CN2CCC(C(=O)OCC)CC2)NC(=O)N[C@@H]1c1cccc(Br)c1 67286174 RSTWGUXAYMADMZ-LJQANCHMSA-N 494.386 2.895 0 40 JFAB O=C(Cn1cc(OCc2ccccc2)c(=O)cc1CO)NC1CCN(Cc2ccccc2)CC1 71282658 VQWAUDLMBKEIIH-UHFFFAOYSA-N 461.562 2.700 0 40 JFAB CCOC(=O)C1=C(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)NC(=O)N[C@H]1c1ccc(F)cc1 95100969 JIIWNXTVJPBJHZ-DEOSSOPVSA-N 496.539 2.543 0 40 JFAB O=C(CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)Nc1cccc(S(=O)(=O)Nc2ccccc2F)c1 95948523 PEVZVBNMAVNRTL-QZTJIDSGSA-N 471.510 2.906 0 40 JFAB COc1cc(OC)cc(N2C(=O)[C@@H]3[C@@H](N=NN3Cc3nc(-c4ccccc4Cl)no3)C2=O)c1 101262226 FLYJHLXZEKLKMA-MSOLQXFVSA-N 468.857 2.901 0 40 JFAB Cc1ccccc1NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(CC(N)=O)cc2)cc1 222684817 UQEWSCIUWBBIED-UHFFFAOYSA-N 453.520 2.841 0 40 JFAB COc1ccc2c(c1)[C@@H](NS(=O)(=O)c1ccc(OC)c(N3C(=O)CCC3=O)c1)CC(C)(C)O2 223048849 NGYLYNKTRSUWBJ-KRWDZBQOSA-N 474.535 2.938 0 40 JFAB 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IFLGJERJDUDUEV-HXUWFJFHSA-N 492.960 2.753 0 40 JFAB O=C(NCC(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)c1ccc(Cl)cc1Cl 9912473 KEOWJBFUCDFKCM-MDWZMJQESA-N 482.389 2.868 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)Oc2ccccc2C(=O)OCn2nnc3ccccc3c2=O)c1 9960644 QNHOUCSKWJWUAV-UHFFFAOYSA-N 465.487 2.991 0 40 JFAB COc1ccc(NC(=O)COC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1S(=O)(=O)N1CCCCC1 9993218 UPWMDSIXLTXFRD-UHFFFAOYSA-N 491.566 2.813 0 40 JFAB O=C(Nc1nc2cc3c(cc2s1)OCCO3)[C@H]1CCCN1S(=O)(=O)c1cccs1 10187078 VIRHLLDQENLKHW-GFCCVEGCSA-N 451.551 2.921 0 40 JFAB COc1cc(OC)c(N2C[C@@H](C(=O)N[C@H](C)c3ccc(S(C)(=O)=O)cc3)CC2=O)cc1Cl 10967474 WWISXEVTQNEYDZ-HIFRSBDPSA-N 480.970 2.991 0 40 JFAB COC(=O)NCCc1cc(OC)c(OC)cc1NS(=O)(=O)c1ccc(N2CCCC2=O)cc1 12418176 YKNIZWOUPBMKOL-UHFFFAOYSA-N 477.539 2.530 0 40 JFAB CCN1CCN(c2ccc(NC(=O)[C@@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)cc2)CC1 12595699 PBTJQGIPUWQHEI-GOSISDBHSA-N 450.539 2.591 0 40 JFAB CCn1c(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)nnc1C1CC1 12630644 VECIZRRFKRHBMZ-CYBMUJFWSA-N 473.584 2.886 0 40 JFAB COc1ccc(CN(C)C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1 12787851 JNRPLZUWFWYBCG-UHFFFAOYSA-N 460.552 2.526 0 40 JFAB CCOC(=O)c1[nH]c(C)c(C(=O)N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)c1C 12921140 UYMARVXGEBUYPE-UHFFFAOYSA-N 498.399 2.717 0 40 JFAB Cc1cc(Br)ccc1NC(=O)CNC(=O)CN(C)CC(=O)Nc1c(C)cccc1C 13112669 JLSOJBMTMPHCOZ-UHFFFAOYSA-N 475.387 3.000 0 40 JFAB CCC[C@H](C(=O)NC(C)(C)CC)N(C[C@@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1 13150992 SCGMTFSIUKYEIQ-AZUAARDMSA-N 485.622 2.585 0 40 JFAB COCCNC(=O)[C@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1cccc(C(C)=O)c1 13508561 RIVAWSCGGDAUKV-DEOSSOPVSA-N 475.505 2.764 0 40 JFAB COc1ccc(CCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(F)ccc3OC)C2)cc1OC 13580565 HAYDXBCMZJIVNF-QGZVFWFLSA-N 480.558 2.611 0 40 JFAB CC[C@H](C(=O)Nc1ccccc1C(=O)N1CCOCC1)N(c1cccc(Cl)c1)S(C)(=O)=O 13712690 JMRAVUCCVTULJL-HXUWFJFHSA-N 479.986 2.996 0 40 JFAB COc1ccc(C(=O)OCc2cc(=O)n3ccccc3n2)cc1S(=O)(=O)N1C[C@@H](C)C[C@@H](C)C1 14760676 SGQCECDWTSJKPT-CALCHBBNSA-N 485.562 2.727 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(Cc3nnc(-c4ccccc4Cl)o3)CC2)cc1OC 15520319 POZGVEQJOPDTKQ-UHFFFAOYSA-N 478.958 2.914 0 40 JFAB COc1ccc(CNC(=O)CN(Cc2ccco2)S(=O)(=O)c2ccccc2F)cc1OC 16050516 SOYCTWCMBPVDBI-UHFFFAOYSA-N 462.499 2.943 0 40 JFAB COc1cccc(CNC(=O)C(=O)NC[C@H](c2ccco2)S(=O)(=O)c2ccc(Cl)cc2)c1 16960322 BYOAITRRLFKLMU-HXUWFJFHSA-N 476.938 2.889 0 40 JFAB CC(C)C(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc4c(c3)OCO4)cc2)CC1 20973754 XNSXLBBRMXUKCP-UHFFFAOYSA-N 454.552 2.847 0 40 JFAB CCN(C(=O)[C@@H](C)Sc1nnc(COc2ccccc2Cl)n1C)[C@@H]1CCS(=O)(=O)C1 21667376 WSIDEDLLCBEDAL-ZIAGYGMSSA-N 473.020 2.564 0 40 JFAB COCCNS(=O)(=O)c1ccc(C(=O)Nc2nc(CN3C[C@H](C)C[C@@H](C)C3)cs2)cc1 22296633 ICQJDOIGWVGMLD-HZPDHXFCSA-N 466.629 2.798 0 40 JFAB COCCn1c(C)cc(O)c([C@@H](c2ccc(OC)c(OC)c2)N2CCN(c3ccccn3)CC2)c1=O 22697803 NEZBEMWIGBQCDJ-AREMUKBSSA-N 494.592 2.833 0 40 JFAB COCCn1c(C)cc(O)c([C@H](c2ccccn2)N2CCN(c3ccccc3F)CC2)c1=O 22697839 PDGQYFSVQYRFRT-DEOSSOPVSA-N 452.530 2.954 0 40 JFAB COc1ccc(OCCN2CCN(CC(=O)Nc3cc(Cl)ccc3-n3cncn3)CC2)cc1 22803342 CLWLDBJPWSULJH-UHFFFAOYSA-N 470.961 2.564 0 40 JFAB COC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)CN1CCN(C2CCCCC2)CC1 22930907 PXGXOAHQUKOCPT-UHFFFAOYSA-N 458.559 2.861 0 40 JFAB CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)Nc3ccccc3)CC2)cc1 23078157 WDGWOIYFCVLQLN-KRWDZBQOSA-N 458.536 2.860 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2ccc(CN3CCOCC3)cc2)c1 23329840 GRXCDEFDXPRDSL-UHFFFAOYSA-N 461.584 2.810 0 40 JFAB O=S(=O)(c1cccs1)N1CCN(Cc2cc3c(cc2Br)OCCO3)CC1 23866464 AZFKUSBRPADQSS-UHFFFAOYSA-N 459.387 2.788 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCN(CCN4CCCC4)CC3)cc2)cc1 24971945 FHVWZZBIEKHSCN-UHFFFAOYSA-N 470.639 2.674 0 40 JFAB COc1ccc(-n2c(SCC(=O)N(C)CC(=O)NC3CC3)nc3ccccc3c2=O)cc1Cl 26466064 PNRSQMWXMXMUCA-UHFFFAOYSA-N 486.981 2.877 0 40 JFAB O=C1CCCN1Cc1cccc(CNC(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1 31188867 TVYXSKQGLLKZHB-UHFFFAOYSA-N 488.585 2.554 0 40 JFAB CSCC[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N1CCC[C@@H](C(F)(F)F)C1 32721298 JNXGPOZNLZANGK-HIFRSBDPSA-N 482.546 2.659 0 40 JFAB O=C(c1ccc(N2CCCCC2=O)cc1)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 32787575 UANOMNSXQQLZRW-UHFFFAOYSA-N 463.506 2.628 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)NCc2nnc3ccc(C(F)(F)F)cn23)cc1 32835926 VAXVTZQUXPWFDN-MRXNPFEDSA-N 467.473 2.526 0 40 JFAB CN(Cc1nc2ccccc2s1)C(=O)[C@@H](CCS(C)(=O)=O)NC(=O)OCc1ccccc1 32926747 QJVPUFWXYODQGD-GOSISDBHSA-N 475.592 2.984 0 40 JFAB CCN(CC)CCNC(=O)c1ccc(CNS(=O)(=O)c2ccccc2Br)cc1 32927544 YKEFHBZDTKAQDJ-UHFFFAOYSA-N 468.417 2.999 0 40 JFAB O=C([C@@H]1CCCO1)N1CCN(CC(=O)N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccco2)CC1 36386808 FEUGIRUSRFSZDS-IRLDBZIGSA-N 470.957 2.934 0 40 JFAB COc1cc2c(cc1OC)CN(C(=O)c1ccccc1SC[C@]1(C)NC(=O)NC1=O)CC2 36389579 SEKJSPSQAKSSIK-QHCPKHFHSA-N 455.536 2.593 0 40 JFAB O=C(CN1CCN([C@H]2CCS(=O)(=O)C2)CC1)Nc1ccc(Oc2ccccc2Cl)cc1 40023395 IGQHIRNRHUCZSC-SFHVURJKSA-N 463.987 2.876 0 40 JFAB CC(=O)c1cc2c(cc1NC(=O)Cn1c(=O)n(-c3ccccc3)c(=O)c3sccc31)OCO2 57428940 GLUJNBZYVKNJAD-UHFFFAOYSA-N 463.471 2.784 0 40 JFAB COc1ccccc1NC(=O)/C=c1/s/c(=C/c2cc(Br)cs2)c(=O)n1C 57435370 GOQFYIYVJZHRGA-LNTWMMFKSA-N 451.367 2.527 0 40 JFAB O=C(CSc1ncnc2nc(N3CCOCC3)sc12)N1CCN(c2ccc(F)cc2)CC1 67219718 FALCFIRBARMJMM-UHFFFAOYSA-N 474.587 2.503 0 40 JFAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 222971852 RYIOOJNWEQBXDY-IBGZPJMESA-N 475.611 2.795 0 40 JFAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 222986714 BVYROEAKNNIOTC-IBGZPJMESA-N 485.606 2.945 0 40 JFAB CN(CC(=O)N(Cc1ccccc1)[C@@H](C(=O)NCc1ccco1)c1ccccc1)S(C)(=O)=O 223331355 ZFUNDOQCPWLWHI-HSZRJFAPSA-N 469.563 2.557 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 224021911 JHCCTZTWPXZAEN-SFHVURJKSA-N 475.611 2.577 0 40 JFAB CC[C@H](Oc1ccc(OC)cc1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224309919 ITCJKJMFNIDCJA-QFIPXVFZSA-N 462.568 2.832 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 224697691 MWOADUXRNRXPCG-LJQANCHMSA-N 485.606 2.863 0 40 JFAB CCOc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC)S(C)(=O)=O)cc1 225389508 HDPUNLZHDUUBJI-INIZCTEOSA-N 482.002 2.668 0 40 JFAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225415024 STLKIGJVDSNTCA-BHIFYINESA-N 469.582 2.670 0 40 JFAB COc1ccc(CN2C[C@@H](c3ccnc(N4CCCC4)n3)[C@H](CN(C)C)C2)c(OC)c1OC 257300159 RTDQORSKRQKULG-WOJBJXKFSA-N 455.603 2.880 0 40 JFAB O=C(CNC(=O)C(=O)Nc1ccc(Br)cc1)Nc1ccc(Br)cc1 408550181 AYLLJKROWJSYIV-UHFFFAOYSA-N 455.106 2.905 0 40 JFAB O=C1N[C@H]2C[C@@H](C(=O)NC[C@@H]3CCC[C@@H](CCOc4ccccc41)O3)N(Cc1ccccc1)C2 514287522 IFZDSJIVRTYNKT-CDNNERCOSA-N 463.578 2.896 0 40 JFAB CC(C)CC(=O)Nc1cccc(CNC(=O)N2CCN(CC(=O)N3CCCC[C@@H]3C)CC2)c1 518851008 VYBMJOPFKILQNK-FQEVSTJZSA-N 457.619 2.899 0 40 JFAB Cc1cc(C)c(C)c(OC[C@]2(O)COCCN(Cc3cccc(OCCn4cncn4)c3)C2)c1 585283024 OSTPJGHDYBOQIG-AREMUKBSSA-N 466.582 2.925 0 40 JFAB C[C@@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)c2cc(C(C)(C)C)n[nH]2)CC(=O)N1 643559410 VGNZXKFMXVXTPJ-OAHLLOKOSA-N 490.004 2.910 0 40 JFAB CNC(=O)C12CCCCN(C(=O)c3cc(OC)ccn3)CCOc3ccccc3C(=O)N(CC1)CC2 643574226 JYUORWRZURGCJO-UHFFFAOYSA-N 494.592 2.764 0 40 JFAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N2CCN(C)CC2)C12CN(Cc1ccc(F)cc1)C2 1549167272 NHKKOUCYEFRBEO-DEOSSOPVSA-N 464.585 2.802 0 40 JFAB O=C(OCCN1C(=O)c2ccccc2C1=O)[C@@H]1CS[C@]2(c3ccc(F)cc3)CCC(=O)N12 3367271 NBRGLYBTTFVVKR-MBSDFSHPSA-N 454.479 2.556 0 40 JFAB O=C1N[C@@](NS(=O)(=O)c2ccccc2)(C(F)(F)F)C(=O)N1c1ccc(F)c(Cl)c1 3641254 KLHYHULNCNQUGP-HNNXBMFYSA-N 451.785 2.772 0 40 JFAB COc1ccc(-c2nnn(CC(=O)N(CC(=O)NCCC(C)C)c3ccccc3)n2)cc1OC 4355123 HBWYKNNQDDNRRK-UHFFFAOYSA-N 466.542 2.553 0 40 JFAB COc1cc(-c2ccc(NC(=O)CSC(N)=O)c(OC)c2)ccc1NC(=O)CSC(N)=O 4706417 ZHKMAXNOVZMUDV-UHFFFAOYSA-N 478.552 2.872 0 40 JFAB COc1ncn([C@H]2C[C@H](OC(=O)c3ccc(C)cc3)[C@H](COC(=O)c3ccc(C)cc3)O2)c(=O)n1 5124793 ZUWKKHQJSZOTKK-PCCBWWKXSA-N 479.489 2.634 0 40 JFAB COc1ccc(-c2ccc3c(c2)C(=O)N2C[C@@H](NC(=O)CC(C)(C)CC(=O)O)C[C@H]2C(=O)N3)cc1 8296908 RJWWQPZSWGRQRH-UWJYYQICSA-N 479.533 2.905 0 40 JFAB biogenic,in-vitro COc1ccc(-c2cn(C[C@H]3C[C@@H]4CCN3C[C@@H]4C(=O)NCc3ccc4c(c3)OCO4)nn2)cc1 8299171 HGCAIRSKVURRHL-VWPQPMDRSA-N 475.549 2.709 0 40 JFAB biogenic,in-vitro CCOc1ccc(N(C(=O)c2cccnc2)S(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1 8763791 VYKJQPNDLCELFA-UHFFFAOYSA-N 466.519 2.706 0 40 JFAB Cc1cc(CSc2ncccc2C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)no1 8855762 ZJMPSDBZTQBZLG-UHFFFAOYSA-N 474.564 2.944 0 40 JFAB Nc1c(C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2Cc2ccco2)c(=O)[nH]c(=O)n1C1CC1 8900081 HUYFGEJZPWHCAP-UHFFFAOYSA-N 498.952 2.982 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H](C)N1C(=O)N[C@@](C)(c2ccc3c(c2)CCC3)C1=O 8966320 BQHYAAQAMLUUSL-CPJLOUKISA-N 498.605 2.528 0 40 JFAB Cc1ccc(-c2nnc(-c3ccc(C(=O)O[C@@H](C)C(=O)N[C@@H]4CCS(=O)(=O)C4)cc3)o2)cc1 9051099 UABUFBQNNXZHNZ-HNAYVOBHSA-N 469.519 2.561 0 40 JFAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCC[C@@H]2c2ccc3c(c2)OCCCO3)C1=O 9155196 WBRQSNGVSXZTQK-IBVKSMDESA-N 478.549 2.873 0 40 JFAB COc1ccc(CN(C)S(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)cc1OC 9224681 UUIJWFVLKMRPFO-UHFFFAOYSA-N 462.553 2.937 0 40 JFAB O=C(Cc1ccccc1)Nc1ccc(S(=O)(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1 9391653 BPEVOIWPRSLSAF-UXHICEINSA-N 463.559 2.838 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)Nc3ccc(C(C)=O)cc3)CC2)cc1 9392148 BCUPGXDQOFTLMK-QGZVFWFLSA-N 488.562 2.869 0 40 JFAB CCOc1ccc2[nH]c(SCC(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3OC)nc2c1 9466037 HHEFCVJBFDVCIY-UHFFFAOYSA-N 464.569 2.951 0 40 JFAB CC1CCN(CCCNC(=O)N2CCN(S(=O)(=O)c3ccccc3Br)CC2)CC1 9669663 VNGBJOIDQUVETP-UHFFFAOYSA-N 487.464 2.587 0 40 JFAB COC(=O)C1=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H](c2ccc(Br)cc2)n2nnnc2N1 10232238 PVZGEIRIUOFWIL-MRXNPFEDSA-N 485.254 2.669 0 40 JFAB C[C@@H](c1ccc(S(N)(=O)=O)cc1)N(C)C(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl 12568909 NOUUPIVZDJRBQC-AWEZNQCLSA-N 486.015 2.605 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](c3ccccc3)c3nccn3C)CC2)cc1 12573308 VVWOENIMVGVGFJ-JOCHJYFZSA-N 468.579 2.735 0 40 JFAB COC(=O)c1sc(S(=O)(=O)NCc2ccccc2CN2CCCC2)c(C(=O)OC)c1C 12815419 PCCNGISIHXLSFI-UHFFFAOYSA-N 466.581 2.704 0 40 JFAB CCCn1c(N)c(C(=O)CSc2nnc(-c3ccco3)n2C2CCCCC2)c(=O)[nH]c1=O 13014725 SPMFSDGTXDQFRG-UHFFFAOYSA-N 458.544 2.861 0 40 JFAB CC(C)Cn1c(N)c(C(=O)CSc2nnc(-c3cc4c(s3)CC[C@@H](C)C4)o2)c(=O)n(C)c1=O 13015155 HHEOHELTDXBXHB-GFCCVEGCSA-N 489.623 2.997 0 40 JFAB C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCC(=O)NC(=O)NC2CCCC2)c1 13149751 KJZISVUIRQBUDN-MRXNPFEDSA-N 485.562 2.752 0 40 JFAB Cc1oc(-c2cccs2)nc1CC(=O)NCc1ccccc1S(=O)(=O)N1CCOCC1 14166414 HYHRDFHKVRVFRW-UHFFFAOYSA-N 461.565 2.591 0 40 JFAB C[C@@H](OC(=O)CS[C@H]1CCS(=O)(=O)C1)C(=O)Nc1ccc(OC(F)F)c(Cl)c1 14199812 YXBDVEBPSPNLQO-KOLCDFICSA-N 457.904 2.732 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCCNC(=O)c1ccc(Cl)cc1 14374382 OTSHRBWWSAJOTO-UHFFFAOYSA-N 495.985 2.518 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(S(=O)(=O)N(C)C)c3)CC2)cc1C 15514527 JEZNERXIXNMRGP-UHFFFAOYSA-N 479.624 2.593 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)Cn2nnc(-c3ccccc3Br)n2)cc1 15553030 APODQJXCVATTSI-UHFFFAOYSA-N 493.387 2.772 0 40 JFAB Cn1c(CNC(=O)Cn2c(=O)cc(C(=O)N3CCCCC3)c3ccccc32)nc2ccccc21 20428296 BUEIGZANVBLGRB-UHFFFAOYSA-N 457.534 2.831 0 40 JFAB Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)NCc1ccc(N2CCN(C)CC2)nc1 22832657 OTXXWTOERPGENZ-UHFFFAOYSA-N 457.582 2.895 0 40 JFAB Cc1cccc(C)c1OC[C@H](O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 23388154 QENFQQAFHZCFPP-LJQANCHMSA-N 483.428 2.812 0 40 JFAB COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(C)CC2)c2ccc(C)cc2)cc1Br 24539423 AIHZYUIRCSVVHS-UHFFFAOYSA-N 496.427 2.735 0 40 JFAB Cc1ccc2cc(CN(Cc3cccnc3)C(=S)NCCCN3CCOCC3)c(=O)[nH]c2c1 26100231 AJLFEHVOIJZWTF-UHFFFAOYSA-N 465.623 2.831 0 40 JFAB Cc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)c(Cl)c1 32125377 KQUQKXLKZULYNG-UHFFFAOYSA-N 467.016 2.857 0 40 JFAB NC(=O)N[C@@H](CC(=O)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1)c1ccccc1Cl 32983716 JSZIVXRBTJRXBQ-KRWDZBQOSA-N 485.393 2.626 0 40 JFAB COCc1nn2c(nnc3c(=O)n(NC(=O)COc4ccccc4)ccc32)c1-c1ccc(F)cc1 40392263 GLQWPWJVVBSWHC-UHFFFAOYSA-N 474.452 2.541 0 40 JFAB CCOC(=O)[C@@H]1CCc2sc(NC(=O)c3ccc(NC(=O)c4cn(C)nc4OC)cc3)nc21 49025956 ORDAUAOYCYWFGM-CQSZACIVSA-N 469.523 2.983 0 40 JFAB CCc1ccc(N2C(=O)[C@@H]3N=NN(CC(=O)Nc4cc(Cl)c(OC)cc4OC)[C@H]3C2=O)cc1 101270435 RSGAKJJKFFSUAD-WOJBJXKFSA-N 471.901 2.852 0 40 JFAB CC(=O)c1cccc(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1 222650605 CVIHGMIEHOKBBM-SFHVURJKSA-N 487.622 2.987 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NCCOc1ccc2ccccc2c1 223643062 MQNAFQWMJCUHQK-UHFFFAOYSA-N 498.601 2.997 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 223871036 DNFAZROSJGAEMS-HNNXBMFYSA-N 485.528 2.813 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCc1ccc(CN2CCOCC2)cc1 224562655 GDSXRJJKGDDTIT-UHFFFAOYSA-N 487.622 2.632 0 40 JFAB CS(=O)(=O)N(CCCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccc(F)c(F)c1 225582360 SOGFKTUNFGRXBE-UHFFFAOYSA-N 495.548 2.584 0 40 JFAB COc1ccc(S(=O)(=O)Nc2ccc(N3CCCC3=O)c(C)c2)cc1N1C(=O)CCC1=O 225839457 VYMKRYYDAKRYJB-UHFFFAOYSA-N 457.508 2.585 0 40 JFAB C[C@H]1CCCCN1c1cc(N2CCC[C@@H](C)C2)nc(NC(=S)NCCN2CCOCC2)n1 225904226 GEZAQEZKWRLIJU-MOPGFXCFSA-N 461.680 2.710 0 40 JFAB CNC(=O)c1cccc([C@@H]2CN(CC(=O)Nc3ccc(NC(C)=O)cc3Cl)CCN2C)c1 257211458 BYXQRAZMBRNOOF-NRFANRHFSA-N 457.962 2.585 0 40 JFAB CN1CCN(C(=O)C[C@H]2CN(C(=O)CCN3CCCCCC3)CC[C@@H]2Oc2ccccc2)CC1 257303596 SHWUDUQVHIMVET-ZCYQVOJMSA-N 470.658 2.713 0 40 JFAB Cn1c(CNC(=O)CN2C[C@@H](c3ccc(F)c(F)c3)[C@@]3(CCCC(=O)N3)C2)nc2ccccc21 257336129 YNIIYFWBPHKZKQ-SSOJOUAXSA-N 467.520 2.606 0 40 JFAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3ccccc3)Oc3ccccc32)cc1OC 260746192 QQORFPLJNOPERQ-HSZRJFAPSA-N 468.531 2.977 0 40 JFAB CS(=O)(=O)N1C[C@H](C(=O)NCC2(c3ccccc3)CCOCC2)Oc2ccc(Cl)cc21 260811062 MVPHCTNIQPDDQE-HXUWFJFHSA-N 464.971 2.732 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(Cc4ccccc4)CC3)C2)cc1 408560830 QHEUQRSXAWNMLR-JOCHJYFZSA-N 471.623 2.830 0 40 JFAB Cc1cccc(C)c1N(CC(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1)S(C)(=O)=O 408614309 AQTAQSBAONOGSI-GOSISDBHSA-N 459.568 2.617 0 40 JFAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCCN3CCOCC3)ccc2Cl)c1 408614400 BTWVGWJMONXRKF-UHFFFAOYSA-N 451.976 2.820 0 40 JFAB Cc1cccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NC[C@H]4CCCO4)CC3=O)cc2)c1 408615066 LMIGOGYXFMHVNR-PGRDOPGGSA-N 451.523 2.661 0 40 JFAB CCOC(=O)c1c(NC(=O)CN(c2ccc(OC)cc2OC)S(C)(=O)=O)sc2c1CCC2 408616299 FYTISTVBQXACFO-UHFFFAOYSA-N 482.580 2.835 0 40 JFAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCCCn2ccnc2)cc1Cl 408623491 RJRSTLFUVPWVHT-UHFFFAOYSA-N 491.013 2.985 0 40 JFAB COC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C[C@H](C=C5C)[C@@H]4C3=O)cc2)cc1 408668682 VMFSLTIBKCOWMF-NOHMWWQBSA-N 488.496 2.970 0 40 JFAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3C)C2=O)ccc1OCC(N)=O 409214232 WHRVSOJQLSNGLV-ODLFYWEKSA-N 469.519 2.933 0 40 JFAB CC(=O)N1CCN(Cc2cccc(OCCCn3ccnc3)c2)C[C@](O)(COc2ccc(F)cc2)C1 585279909 HGDIJYXFYMGHFU-HHHXNRCGSA-N 496.583 2.966 0 40 JFAB CN(Cc1cnc2n1CCOC21CCN(C(=O)COc2cc(F)ccc2F)CC1)CC1CC1 1565556365 FJINCFJBSLWTKN-UHFFFAOYSA-N 460.525 2.930 0 40 JFAB O=C1c2ccc(Oc3ccc4c(c3)C(=O)N(c3ncccn3)C4=O)cc2C(=O)N1c1ncccn1 854201 UETHMVXTSDUSLY-UHFFFAOYSA-N 464.397 2.660 0 40 JFAB C[C@@H](OC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)C(=O)Nc1ccc(Cl)cn1 2639830 YSIZATSPAKMIDB-CYBMUJFWSA-N 463.899 2.991 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccnn3CC)c(=O)n2[C@@H]1c1ccc(OC(F)F)cc1 2787827 GYPAIVBJPPXUCO-XYSGSMRZSA-N 488.516 2.616 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)[C@@H](C)N(c3ccc(C)cc3)C2=O)cc1 3318447 OZIVUYXSXHTVFK-QGZVFWFLSA-N 472.567 2.821 0 40 JFAB O=C(N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccc(Cl)cc1)c1ccccc1Cl 3623083 OMDIVTUHILIHLN-IBGZPJMESA-N 499.232 2.972 0 40 JFAB CCSc1nnc(NC(=O)CSc2nc3c(c(=O)n2CCOC)S[C@H](C)C3)s1 6530247 RTIJJKBXEUBDPD-SECBINFHSA-N 459.644 2.621 0 40 JFAB O=C(NCc1ccc2c(c1)OCO2)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(COc2ccccc2)nn1 8298805 YIJOGHLLSFJWJY-LSWJPFSZSA-N 475.549 2.613 0 40 JFAB biogenic,in-vitro CN1C(=O)N(C)[C@@]2(c3ccccc3)Nn3c(s/c(=C/c4ccccc4F)c3=O)=N[C@]12c1ccccc1 8768416 RFFDZWYVIMUFAR-UBNMZGFOSA-N 499.571 2.758 0 40 JFAB O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1)c1cccs1 8881566 NWXYBQWLDKVMTC-QFIPXVFZSA-N 497.642 2.763 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc4c(c3)OCO4)c(=O)n2[C@H]1c1ccccc1F 8964982 RFJBQYWBSXCVMW-MRCZTLKWSA-N 466.490 2.666 0 40 JFAB O=C(Nc1nnc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)s1)C1CCCCC1 9252336 HYPZZLGLFDFQNK-UHFFFAOYSA-N 453.565 2.707 0 40 JFAB Cc1cc(-n2c(C)cc(/C=C/C(=O)N3CCN(S(=O)(=O)c4cccs4)CC3)c2C)no1 9253770 QGYFMXRWNVIGPW-VOTSOKGWSA-N 460.581 2.998 0 40 JFAB CCOC(=O)C1=C(CSc2nnc(-c3cccs3)n2C[C@@H]2CCCO2)NC(=O)N[C@@H]1C 9284826 ZGGFFHXLKPAGJB-OLZOCXBDSA-N 463.585 2.796 0 40 JFAB COc1cccc2c1OC1(CCN(S(C)(=O)=O)CC1)N1N=C(c3ccc4c(c3)OCO4)C[C@@H]21 9307228 WJZXDAXJHKJXIO-SFHVURJKSA-N 471.535 2.719 0 40 JFAB CCc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCN(c4ncccn4)CC3)ccc2OC)cc1 9467454 WGWQKDCHPAJONJ-UHFFFAOYSA-N 481.578 2.811 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1ccccc1C(F)(F)F 9539743 RAJVUZHFTPUJLM-UHFFFAOYSA-N 486.468 2.830 0 40 JFAB O=C(CSc1nnc(NC(=O)COc2ccccc2)s1)NCc1ccc2c(c1)OCO2 9599940 YQABRLDBTYFNIV-UHFFFAOYSA-N 458.521 2.693 0 40 JFAB CCCCn1c(N)c(N(C(=O)CSc2nnc(-c3ccoc3C)o2)C2CCCC2)c(=O)[nH]c1=O 9724787 UTHZSJYSWHUFCU-UHFFFAOYSA-N 488.570 2.938 0 40 JFAB CCCC(=O)Nc1ccc(S(=O)(=O)NCCn2nc(-c3ccc(OC)cc3)ccc2=O)cc1 9844577 WJWAVVGQVVVNKO-UHFFFAOYSA-N 470.551 2.636 0 40 JFAB CSCC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O[C@H](C)C(=O)Nc1ccc(Cl)cn1 9958280 AOMRCLJDMLOZGB-CJNGLKHVSA-N 471.988 2.705 0 40 JFAB Cc1cc(N2CCN(C(=O)CCc3nc4c(cnn4-c4ccccc4)c(=O)[nH]3)CC2)nc(C(C)C)n1 9993338 VYAWTVHGUWECIF-UHFFFAOYSA-N 486.580 2.612 0 40 JFAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)O[C@@H](C)C(=O)Nc1cc(C)no1 11003658 DVHFYBXDSXOOCR-HNNXBMFYSA-N 485.518 2.927 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)N[C@H]2C[C@@H](c3nc(-c4ccc(F)cc4)no3)N(C)C2)cc1 12529991 AXSFDQOFXWKXMK-HKUYNNGSSA-N 459.503 2.558 0 40 JFAB biogenic,in-vitro O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 12632132 PWCCMQRXTDHQTR-UHFFFAOYSA-N 484.905 2.934 0 40 JFAB CCOC(=O)C1=C(COC(=O)c2nn(C)c(=O)c3ccccc23)NC(=O)N[C@H]1c1ccc(Cl)cc1 12689925 CMJFHAKTCIMKMQ-IBGZPJMESA-N 496.907 2.615 0 40 JFAB CC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(CCCO)Cc1cc2c(C)cc(C)cc2[nH]c1=O 13064939 YTMFZPDRPPWYBJ-UGKGYDQZSA-N 454.575 2.646 0 40 JFAB C[C@H](NC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1C(N)=O)c1ccc2c(c1)CCCC2 13163944 SZUIMIQUFDOEMB-KRWDZBQOSA-N 485.606 2.705 0 40 JFAB COCCN(C(=O)CCC(=O)Nc1ccccn1)[C@H](C(=O)NC[C@H]1CCCO1)c1ccc(C)cc1 13501319 PALKRCQGVHNVOO-BWKNWUBXSA-N 482.581 2.620 0 40 JFAB O=C(CN(Cc1ccc2c(c1)OCO2)C(=O)CCC(=O)Nc1nccs1)NCCc1ccccc1 13501585 YUJAIBKMPKMNMY-UHFFFAOYSA-N 494.573 2.978 0 40 JFAB CC1CCN(CCCNC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)CC1 13670192 DZGYQPZOZFDEHX-QHCPKHFHSA-N 457.596 2.881 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NS(=O)(=O)c1ccc(OC)c(OC)c1 16153417 JAVTVRIYKSKWQO-UHFFFAOYSA-N 470.569 2.688 0 40 JFAB CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2cccc4ccccc24)CC(=O)N3)CC1 19821415 OTUFMISXLUREGO-SFHVURJKSA-N 489.532 2.767 0 40 JFAB CC(C)(C)NS(=O)(=O)c1ccc(CCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 19899320 HHHAMBOQBGNAAF-UHFFFAOYSA-N 487.622 2.769 0 40 JFAB Cc1ccc(N2C[C@@H](C(=O)N3CCC(C(=O)N4CCN(Cc5ccccc5)CC4)CC3)CC2=O)cc1 19943575 MDLBJTRAGVRIJB-VWLOTQADSA-N 488.632 2.931 0 40 JFAB O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C[C@@H]1CCCO1)N1CCc2ccccc2C1)OCO3 20080802 HBZWGWGVYPXUBG-YADARESESA-N 486.532 2.570 0 40 JFAB Cc1ccc(NC(=O)C[S@@](=O)CC(=O)N(CC(=O)NC(C)(C)C)c2ccccc2C)cc1 20097674 KXDFYLUXWCYVLU-YTTGMZPUSA-N 457.596 2.939 0 40 JFAB S=C(NCCCN1CCN(CCCNC(=S)NC2CCCCC2)CC1)NC1CCCCC1 22942328 BKLSIPDWRWVQLY-UHFFFAOYSA-N 482.808 2.978 0 40 JFAB CSCC[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N(C)Cc1ccccc1F 23484497 ZMFXDOUJTCMIFM-SFHVURJKSA-N 468.572 2.656 0 40 JFAB O=C(NC[C@H](c1cccs1)N1CCOCC1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 25389038 UODNVZUELADNCX-HXUWFJFHSA-N 463.625 2.726 0 40 JFAB COCCNS(=O)(=O)c1ccc(C(=O)N2CCN([C@@H](C)c3nc4ccccc4s3)CC2)cc1 26073950 VWYVEGUQPASXAJ-KRWDZBQOSA-N 488.635 2.740 0 40 JFAB COC(=O)CNP(=O)(NCC(=O)OC)c1nc(-c2ccc(C)cc2)oc1-c1ccccc1 28405100 ZHTXHAOGAIYJCP-UHFFFAOYSA-N 457.423 2.661 0 40 JFAB CCCn1c(C)cc(-c2csc(NC(=O)C3=NN([C@H]4CCS(=O)(=O)C4)C(=O)CC3)n2)c1C 29276747 CVNNLKBGSMOXHM-HNNXBMFYSA-N 477.612 2.742 0 40 JFAB O=C(c1ccc(N2CCCCC2=O)cc1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 30923096 XLYWPFNGAJMAAC-UHFFFAOYSA-N 463.506 2.628 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)Cc3csc(Cc4ccccn4)n3)CC2)c1 32916101 ZSLWWKINPLEWGF-UHFFFAOYSA-N 470.620 2.821 0 40 JFAB CC[C@@H](C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(CSc3nnc(C)s3)CS[C@H]12)c1ccccc1 35678208 KUFARVJVCDJSND-ZRGWGRIASA-N 490.632 2.871 0 40 JFAB O=C(NCC1CCN(Cc2ccsc2)CC1)C(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2 49522495 CPTYYLKZZURVRV-UHFFFAOYSA-N 452.580 2.550 0 40 JFAB COc1cccc(CNC(=O)CN2C(=O)N[C@H](c3ccc(SC)cc3)C3=C2COC3=O)c1 67288973 UIQFTLRDORYGGI-OAQYLSRUSA-N 453.520 2.611 0 40 JFAB C[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1)C(=O)NCc1cccc(Cl)c1 85420724 SROUCEHXEIUGHF-AEFFLSMTSA-N 463.987 2.562 0 40 JFAB COc1ccc([C@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(OC)c(OC)c3)C2)cc1 222574607 GWZMQGGEAGNPPH-FUHWJXTLSA-N 462.568 2.991 0 40 JFAB COc1ccc(S(=O)(=O)Nc2nnc(-c3ccc(C)cc3)s2)cc1C(=O)N1CCOCC1 223054257 OPBMNSUSDKMZDT-UHFFFAOYSA-N 474.564 2.795 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)N[C@H](C)CCc1ccccc1 223923942 TYULSBKTPKUHFV-LJQANCHMSA-N 460.596 2.786 0 40 JFAB COc1ccc(-c2noc(CN(C)C(=O)[C@@H](C)Oc3ccc(N(C)S(C)(=O)=O)cc3)n2)cc1 224743885 VNNPIJKLQFKFGO-OAHLLOKOSA-N 474.539 2.567 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 225224105 BOMLBWOKYUBJRT-INIZCTEOSA-N 451.976 2.578 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 225388342 VTHUECZCVUKKDN-QGZVFWFLSA-N 466.003 2.886 0 40 JFAB CCC(=O)N1CCc2cc(S(=O)(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)ccc21 225537772 AFTPEQNRWAXIHV-UHFFFAOYSA-N 463.581 2.571 0 40 JFAB Cc1ccccc1NC(=O)COc1ccc(Br)cc1/C=c1\sc2ncnn2c1=O 256055489 IKXBXSMEUQXOJP-MFOYZWKCSA-N 471.336 2.787 0 40 JFAB CC[C@H](C)Oc1c(I)cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc1OC 408549601 VNRHJPFVRJVOHF-JLATVTFTSA-N 488.278 2.543 0 40 JFAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCCCn1ccnc1)c1ccc(F)cc1 408625691 WUEYQBBKVJWQTG-UHFFFAOYSA-N 460.531 2.741 0 40 JFAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCc1ccccc1)c1ccc2c(c1)OCO2 409409570 IDXBECNRVGZJER-UHFFFAOYSA-N 481.530 2.750 0 40 JFAB COc1cccc(N2CCC(O)(CN3CC[C@H](O)[C@@](O)(COc4cccc(Cl)c4)C3)CC2)c1 585286740 ICXBYQJZCSYUCU-ZCYQVOJMSA-N 477.001 2.557 0 40 JFAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)OCn1nnc2ccccc2c1=O 2662139 VUHFZIOATIEJCS-SDNWHVSQSA-N 468.535 2.570 0 40 JFAB CSCC[C@H](C(=O)O[C@@H](C)C(=O)Nc1ccc(NC(C)=O)cc1)N1C(=O)c2ccccc2C1=O 3257715 WJGKGZXIZFNMEM-VBKZILBWSA-N 483.546 2.933 0 40 JFAB COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc(OC)c1O 4108777 JAYHJEBSDHJJTQ-XSFVSMFZSA-N 483.546 2.795 0 40 JFAB CC(C)(C)NC(=O)[C@H](c1ccncc1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1 6075159 XCIOFCWHRVULSW-UNMCSNQZSA-N 495.559 2.538 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1nnc(C3CC3)s1)n2C 6153308 ALFCPXYOFAGREY-UHFFFAOYSA-N 462.601 2.904 0 40 JFAB CCSc1nnc(NC(=O)CSc2nc3c(c(=O)n2CCOC)S[C@@H](C)C3)s1 6530251 RTIJJKBXEUBDPD-VIFPVBQESA-N 459.644 2.621 0 40 JFAB CCOC(=O)[C@@](NC(C)=O)(Nc1cc([C@](O)(C(=O)OCC)C(F)(F)F)ccc1C)C(F)(F)F 8934585 LYZAJQDFHXQMPW-DLBZAZTESA-N 488.381 2.678 0 40 JFAB NS(=O)(=O)c1ccc(CNC(=O)CSc2nnc(-c3ccco3)n2-c2ccccc2)cc1 9254154 HMYRACWFIXGOCA-UHFFFAOYSA-N 469.548 2.583 0 40 JFAB C[C@H](OC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)C(=O)Nc1ccc2c(c1)OCO2 9283245 CYTDWCHQVFUBBL-HNNXBMFYSA-N 460.508 2.774 0 40 JFAB CC[C@H](C)[C@H](NC(=O)c1cn(CC)c2cc3c(cc2c1=O)OCO3)C(=O)NCc1ccco1 9304529 NWUUGIXDGHPJFU-QKKBWIMNSA-N 453.495 2.804 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)Cn1nnc(-c2ccc(F)cc2)n1 9499881 AKIMWCXXCYAQFP-UHFFFAOYSA-N 488.545 2.691 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](C)OC(=O)c1ccc(Br)o1 9544866 ZYOHZMVDLHGCTA-NSHDSACASA-N 459.318 2.785 0 40 JFAB NC(=O)C1CCN(c2ccc3cccc(OCC(=O)N4CCN(c5ccccc5)CC4)c3n2)CC1 9574184 YWTPVNUAWYLFCD-UHFFFAOYSA-N 473.577 2.664 0 40 JFAB CCOC(=O)C1=C(COC(=O)c2cccc(OC)c2OC)NC(=O)N[C@@H]1c1ccc(OC)cc1 11132359 CNGRWLVLEXEIRV-HXUWFJFHSA-N 470.478 2.741 0 40 JFAB Cc1ccc(N(CC(=O)NCc2ccccc2)C(=O)c2snc(C(N)=O)c2N)cc1Cl 12472626 QBEVCPMQSOSIRT-UHFFFAOYSA-N 457.943 2.749 0 40 JFAB Cc1nn(CN2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)c(=O)c2ccccc12 12908479 YVZZWNJMVNUSKE-UHFFFAOYSA-N 467.378 2.976 0 40 JFAB CNS(=O)(=O)c1cc(C(=O)NC2CCN(Cc3ccc(Cl)cc3)CC2)ccc1OC 12930443 LTPFKEDZJXHSKL-UHFFFAOYSA-N 451.976 2.651 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(NS(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1 12944445 YIZPFXOPZJGDBU-UHFFFAOYSA-N 478.514 2.846 0 40 JFAB COc1cc(/C=C2\SC(=O)N(CCNC(=O)COc3ccccc3O)C2=O)cc(OC)c1OC 13133747 QHZLGEVTQWXBGE-UNOMPAQXSA-N 488.518 2.650 0 40 JFAB O=C(OC[C@@]1(O)[C@@H](O)[C@H](OC(=O)c2ccccc2)C=C[C@H]1OC(=O)c1ccccc1)c1ccccc1 14489557 UEYWXBQABUNMMN-DFIMXKNXSA-N 488.492 2.956 0 40 JFAB biogenic,in-vitro C[C@H](C(=O)Nc1cccc(S(N)(=O)=O)c1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 14926969 KPNSXEUBTYEWKG-GFCCVEGCSA-N 491.923 2.550 0 40 JFAB CC[C@H](C)[C@H](NC(=O)CNC(=O)CCc1c(C)c2cc3c(C)coc3cc2oc1=O)C(=O)O 15958486 OBLHLIOOHYDCRI-YTEVENLXSA-N 456.495 2.820 0 40 JFAB biogenic COc1ccc([C@@H](NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c2nccn2C)cc1 16476380 LANLFVQYDFHQAR-PGRDOPGGSA-N 486.569 2.874 0 40 JFAB O=C(OCCN1CCN(S(=O)(=O)c2ccccc2)CC1)c1cc2cc(Cl)ccc2oc1=O 19620046 PVHQCUJHIVTYTE-UHFFFAOYSA-N 476.938 2.610 0 40 JFAB CCc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)C(=S)NCCCN3CCOCC3)cc2c1 19823034 FDDCRFSJQHFTMG-JOCHJYFZSA-N 472.655 2.668 0 40 JFAB O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](CCc3ccccc3)N2C(=O)CN1CCN1CCOCC1 20610453 YHZQGSVCVBYAEF-RPBOFIJWSA-N 472.589 2.770 0 40 JFAB biogenic CCc1nn2c(=O)cc(CSc3nnc(NC(=O)COc4ccccc4)s3)nc2s1 20983675 MXXGGZAFDCMWMX-UHFFFAOYSA-N 460.566 2.875 0 40 JFAB CC1CCN(S(=O)(=O)c2cccc(C(=O)CN3C(=O)c4ccccc4O[C@H](C)C3=O)c2)CC1 21790351 LJISIZPJUCFOGE-QGZVFWFLSA-N 470.547 2.740 0 40 JFAB O=c1cc(CN2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)nc2sccn12 25266520 PIINRFBZEKUUMO-UHFFFAOYSA-N 459.380 2.569 0 40 JFAB COCCCNC(=O)c1ccccc1NC(=O)c1ccc(CS(=O)(=O)N2CCCC2)cc1 30751773 WGZCSGYULZOEQM-UHFFFAOYSA-N 459.568 2.631 0 40 JFAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(CN4CCOCC4)c3)cc2)n1 30753199 KEYMIVVPIAXFID-UHFFFAOYSA-N 467.551 2.670 0 40 JFAB COC(=O)C1CCN(C(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)CC1 32911148 QPPKMRAISHIGED-UHFFFAOYSA-N 460.552 2.611 0 40 JFAB O=C(CN1CCN(C(=O)CCCn2c(=O)oc3ccccc32)CC1)Nc1ccccc1Cl 35344131 WLRUQQNFFICDTA-UHFFFAOYSA-N 456.930 2.811 0 40 JFAB O=C(CSc1nnc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)s1)NCc1ccco1 36705340 IADUEBNGMVXEFN-UHFFFAOYSA-N 475.571 2.570 0 40 JFAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)cc1 40159028 WOURRVNJJCDHNS-OAHLLOKOSA-N 469.519 2.647 0 40 JFAB COc1cc(OC)c(NC(=O)Cn2cnc3c(nnn3Cc3cc(F)cc(F)c3)c2=O)cc1Cl 40478094 SQZQZEDSUDLEMG-UHFFFAOYSA-N 490.854 2.624 0 40 JFAB CN(CC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O)Cc1ccc(Cl)cc1Cl 58159716 IQWVMJKKMQCSAO-UHFFFAOYSA-N 461.349 2.799 0 40 JFAB COC(=O)c1nc(NC(=O)Cn2c(C)nc3ccc(O)cc3c2=O)sc1Cc1ccccc1 72401546 UDYFQXDPWMFJIN-UHFFFAOYSA-N 464.503 2.883 0 40 JFAB CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@@H](CC(C)C)N[C@]4(C(=O)N(C)c5ccccc54)[C@@H]3C2=O)cc1 96287315 NSMSESWCYLWENI-QSAXNBNMSA-N 460.534 2.640 0 40 JFAB CCOC(=O)C1=NN(c2ccccc2OC)[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]12 100909532 CCFBMADYEMOMBJ-FUHWJXTLSA-N 472.295 2.755 0 40 JFAB COC(=O)CN1C(=O)S/C(=C\c2ccc(C(=O)OCC(=O)Nc3ccc(C)cc3)cc2)C1=O 106753206 ZNXKFHBZRPXYGF-WQRHYEAKSA-N 468.487 3.000 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(S(=O)(=O)NCC)cc1 222944122 HHEPCSKRWKKHCQ-IBGZPJMESA-N 489.638 2.870 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 223543162 PICAJQHWNWOWKJ-GOSISDBHSA-N 463.575 2.925 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O 223564986 UWLGNSNWYLIUGV-LJQANCHMSA-N 475.611 2.713 0 40 JFAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)NCc1ccc(CN2CCCC2)cc1 224517779 AIUZBZKRINEOHN-UHFFFAOYSA-N 459.612 2.790 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC 224655801 ZDVRUHNEXZENHB-GOSISDBHSA-N 489.594 2.515 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 224989757 BXGNIMWAUVKMLU-QGZVFWFLSA-N 479.574 2.544 0 40 JFAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225236481 SKWQWQHGNJWHBM-DGQTTZFYSA-N 457.546 2.799 0 40 JFAB CC(C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 225689759 IABGWLITPXKTIH-GOSISDBHSA-N 463.575 2.576 0 40 JFAB COc1cccc(NC(=O)COC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 408653723 AMBTYTCUQBCFER-RAGBBULCSA-N 474.513 2.595 0 40 JFAB CCOc1ccc(NC(=O)NC[C@@H](c2ccc(C)cc2)N(C)C)cc1S(=O)(=O)N1CCOCC1 520830301 ZYPRDPIQRDTKGH-NRFANRHFSA-N 490.626 2.839 0 40 JFAB COc1cc(=O)n(-c2ccccc2)cc1C(=O)N1CCC(S(=O)(=O)c2ccccc2)CC1 585302055 LCSGOLOHFDXGOR-UHFFFAOYSA-N 452.532 2.925 0 40 JFAB CCOC(=O)Cn1nnnc1CN(CCc1ccccc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 927476 JBXCHFLSHYEKPF-UHFFFAOYSA-N 474.565 2.939 0 40 JFAB COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2c1CCN(C(C)C)C2 3007108 KBSYMRPRUQHAGH-UHFFFAOYSA-N 465.597 2.804 0 40 JFAB O=C(COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)NCc1ccc(F)cc1 3246248 DBJFVOIPSOYISR-UHFFFAOYSA-N 453.447 2.676 0 40 JFAB COC(=O)c1ccc(COC(=O)/C=C/c2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2Cl)cc1 3301695 BICGRDPODMSHJN-KXPUMZMLSA-N 452.916 2.748 0 40 JFAB CO[C@H]1[C@@H](O)[C@@H](O)[C@@H](Oc2ccc(C(=C3CCCCC3)c3ccc(O)cc3)cc2)O[C@@H]1CO 5430991 ISZALBKYPNOAOA-WONSJQCUSA-N 456.535 2.991 0 40 JFAB COc1ccc(NC(=O)C[C@H]2C(=O)N(C)C(=S)N2CCc2ccc(OC)c(OC)c2)cc1 6878795 PIUFSKCMIWKHII-SFHVURJKSA-N 457.552 2.711 0 40 JFAB CN(C(=O)COc1ccccc1Cc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 8718724 UAVIZDMSKVBVED-UHFFFAOYSA-N 470.529 2.800 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)Cn1ncc(=O)c2ccccc21 8723593 UQIVZXBSVYSSSD-UHFFFAOYSA-N 470.551 2.609 0 40 JFAB C[C@@H](Sc1nc(-c2ccccc2)cn1N)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 8725029 XCTRBJYXIWITGN-OAHLLOKOSA-N 495.590 2.974 0 40 JFAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN3C(=O)c4ccccc4S3(=O)=O)cc2)cc1C 8815797 OORBMMKMKAWVJZ-UHFFFAOYSA-N 499.570 2.887 0 40 JFAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 8984431 LQDWXESPUJQEIJ-VLOXRPPESA-N 462.527 2.642 0 40 JFAB CC[C@H](NC(=O)[C@@H](Cc1cc(=O)[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1)C(=O)O 8991238 OTGCNLMXRLINMR-PKOBYXMFSA-N 455.898 2.502 0 40 JFAB O=C(O)CN1C(=O)S/C(=C/c2cc(Br)cc(I)c2O)C1=O 9323692 PEWZZZXRFVLMOM-KRXBUXKQSA-N 484.065 2.880 0 40 JFAB CCn1cnc2c1c(=O)n(CC(=O)N(C)[C@@H]1CCCc3ccccc31)c(=O)n2Cc1ccccc1 9338208 OLPPYFCZMPHFHM-JOCHJYFZSA-N 471.561 2.964 0 40 JFAB CC(C)(C)c1ccc(Cc2n[nH]c(N3CCN(S(=O)(=O)c4ccccc4F)CC3)nc2=O)cc1 9442447 PKSJQZLPDDKZQV-UHFFFAOYSA-N 485.585 2.703 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@@H](CCSC)N1C(=O)c2ccccc2C1=O 9632641 HWOWGCONPGLBOW-QGZVFWFLSA-N 472.519 2.847 0 40 JFAB CC(C)CCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Cl)cc2Cl)CC1 9714450 UXDNOEKQGIWLHU-UHFFFAOYSA-N 479.412 2.947 0 40 JFAB Cn1c(N)c(C(=O)CSc2nc3cc(Cl)ccc3n2Cc2ccccc2)c(=O)n(C)c1=O 9715085 RGXCJHSCEJADNE-UHFFFAOYSA-N 469.954 2.693 0 40 JFAB CCOC(=O)C1=C(CSc2nc3ccccc3c(=O)n2-c2cc(C)ccn2)NC(=O)N[C@H]1C 9716342 NTEWVITTXWFHKO-AWEZNQCLSA-N 465.535 2.700 0 40 JFAB O=C(CSc1nnc(-c2ccccc2)n1Cc1ccco1)N1CCN(c2ncccn2)CC1 9792550 DUNBDWDFOAWXAH-UHFFFAOYSA-N 461.551 2.817 0 40 JFAB Cc1ccc(C)c(N2N=C(C(=O)O[C@H](C)C(=O)NCc3ccc4c(c3)OCO4)CCC2=O)c1 9883895 YENMUCDEFKFRQP-MRXNPFEDSA-N 451.479 2.763 0 40 JFAB O=C(c1cc(Br)ccc1Cl)N1CCN(S(=O)(=O)N2CCCCCC2)CC1 10030880 HAQAVUXPCBHSEV-UHFFFAOYSA-N 464.813 2.981 0 40 JFAB C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)NCCc3cnn(-c4ccccc4)c3)cc2)C[C@@H](C)O1 11147555 DAYGNMFZXUYIQS-RTBURBONSA-N 468.579 2.643 0 40 JFAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)NCc3ccc(N4CCOCC4)nc3)cc2)C1 12172664 KAQWYFVOUYJBKZ-RTBURBONSA-N 472.611 2.515 0 40 JFAB CCn1cc(C(=O)NCCc2ccc(OC)cc2)c(=O)c2cc(F)c(N3CCN(C(C)=O)CC3)cc21 12324528 HKPSZCHBSDMINV-UHFFFAOYSA-N 494.567 2.810 0 40 JFAB O=C(CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)o1)Nc1nccs1 12475611 IUKKJNDLFIRADL-UHFFFAOYSA-N 451.555 2.708 0 40 JFAB COc1ccc(NC(=O)[C@H](CCSC)NC(N)=O)cc1S(=O)(=O)Nc1ccccc1Cl 12533458 ZKSPUNYVHFQTPV-HNNXBMFYSA-N 487.003 2.878 0 40 JFAB Cc1ccc(-c2nnn(CC(=O)N(C[C@H]3CCCO3)[C@@H](C(=O)NC(C)(C)C)c3cccs3)n2)o1 12716376 BLAWEQSJRGBSQF-OXQOHEQNSA-N 486.598 2.967 0 40 JFAB Cc1cc(OCC(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)c2c(C)c(C)c(=O)oc2c1 13627626 ZLEPNGTYEZYKQM-HSZRJFAPSA-N 492.528 2.608 0 40 JFAB NC(=O)C1CCN(c2oc(-c3ccccc3F)nc2S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 13692785 VDPHGGUWFIIZHD-UHFFFAOYSA-N 487.509 2.786 0 40 JFAB CC[C@@H](C(=O)Nc1cccc(N(C)S(C)(=O)=O)c1)N(c1cccc(Cl)c1)S(C)(=O)=O 13712489 IHZROAGOKDGBNX-SFHVURJKSA-N 474.004 2.919 0 40 JFAB Cn1c(=O)c2c(SCC(=O)Nc3ccc(Br)cc3)nc(C(C)(C)C)nc2n(C)c1=O 15280757 YIANRGSTFIKKHJ-UHFFFAOYSA-N 492.399 2.818 0 40 JFAB C[C@H](Oc1ccc(F)cc1)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 15317074 DJSUKAJRMSBAQZ-KRWDZBQOSA-N 477.558 2.853 0 40 JFAB Cc1c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c(=O)n(-c2ccccc2)n1C 15576566 JDFLODZRRKLJEQ-QGZVFWFLSA-N 472.542 2.663 0 40 JFAB COc1ccccc1NC(=O)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 18173231 KLKUBWISFYTLQU-UHFFFAOYSA-N 454.346 2.996 0 40 JFAB CCCN(C(=O)CCn1c(=O)oc2cc(Cl)ccc21)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 19200914 ROSKEKMLIJZCTI-UHFFFAOYSA-N 497.939 2.562 0 40 JFAB CN(C)S(=O)(=O)N1CCC[C@H](C(=O)NCCSCc2ccc(Cl)c(Cl)c2)C1 20039864 WDOHPGRZOOAMKY-AWEZNQCLSA-N 454.445 2.861 0 40 JFAB Cc1csc(=O)n1CC(=O)OCC(=O)N(C)[C@@]1(c2ccccc2Cl)CCCCC1=O 21736949 IBXIWCKPVDNWKL-OAQYLSRUSA-N 450.944 2.912 0 40 JFAB O=C(CN1CCN(S(=O)(=O)N2CCCCCC2)CC1)Nc1nc(-c2ccc(F)c(F)c2)cs1 23074503 RYWWGHMKBVOXBA-UHFFFAOYSA-N 499.609 2.765 0 40 JFAB O=C(CCc1ccc(S(=O)(=O)N2CCCC2)cc1)NCC1(N2CCOCC2)CCCCC1 23702924 UGNLFYQVEMAHNE-UHFFFAOYSA-N 463.644 2.555 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN([C@@H]3CC(=O)N(c4ccc(Cl)c(Cl)c4)C3=O)CC2)cc1 25480915 OKUBBIVHMKPYFV-LJQANCHMSA-N 482.389 2.940 0 40 JFAB CCOC(=O)c1c(NC(=O)[C@H](C)Nc2ccc3c(c2)NC(=O)[C@@H](C)O3)sc(C(=O)NC)c1C 29694012 VNSSCMZLBFILJY-NWDGAFQWSA-N 474.539 2.751 0 40 JFAB C[C@@H](NC(=O)c1ccccc1S[C@@H]1CCS(=O)(=O)C1)c1ccc(S(C)(=O)=O)cc1 32808982 VJADLWASKJZKEK-GDBMZVCRSA-N 453.607 2.860 0 40 JFAB CC1=N/C(=C\c2cc(I)cc(I)c2O)C(=O)O1 34898181 XXRHAYIKFXLADS-OQFOIZHKSA-N 454.989 2.918 0 40 JFAB CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)c1C 35286878 MXMDPZLICVZPND-QGZVFWFLSA-N 489.594 2.573 0 40 JFAB O=C(CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)NCCc1c[nH]c2ccccc12 35307360 XMAPXKBQGFBVIV-UHFFFAOYSA-N 476.602 2.986 0 40 JFAB CCN1CCN([C@@H](C(=O)O)c2c[nH]c3cc(NC(=O)[C@H]4CC=CC[C@@H]4C(=O)O)ccc23)CC1 36365960 DVWWEPMISUZXGE-BBTUJRGHSA-N 454.527 2.537 0 40 JFAB O=C(CCNS(=O)(=O)c1cccc(Cl)c1)NCCN1C(=O)S/C(=C/c2ccccc2)C1=O 39976145 AECSFPAVVQKFLR-QGOAFFKASA-N 493.994 2.861 0 40 JFAB CC(=O)Nc1cccc(-n2cnnc2SCC(=O)N2CCN(c3ccccc3F)CC2)c1 40066748 DTEBFXAMFOTJDN-UHFFFAOYSA-N 454.531 2.806 0 40 JFAB COc1ccccc1N1CCN([C@@H](CNS(=O)(=O)c2cccs2)c2cccnc2)CC1 56896391 WWGQVTLXWGTPSN-FQEVSTJZSA-N 458.609 2.994 0 40 JFAB Cn1c(=O)n(C)c2cc(S(=O)(=O)Nc3ccccc3C(=O)NCCc3ccccc3)ccc21 58133721 YQSVSAQCWOHZPP-UHFFFAOYSA-N 464.547 2.650 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2cnn(Cc3cn4ccccc4n3)c2)cc1 70037475 XRNODULCNOYWDD-NRFANRHFSA-N 464.551 2.679 0 40 JFAB CCn1c(CC(=O)Nc2cccc(OC)c2)nnc1SCC(=O)Nc1cccc(C(=O)O)c1 72191510 PRLCIBMTKZZZDV-UHFFFAOYSA-N 469.523 2.917 0 40 JFAB COc1cccc([C@@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2C(=O)CCCC(=O)O)c1 79112337 WATXVIICQBYFKT-FQEVSTJZSA-N 459.524 2.999 0 40 JFAB C[C@H](CSc1nc2ccccc2o1)Cn1c(N2C[C@@H](C)O[C@H](C)C2)nc2c1c(=O)[nH]c(=O)n2C 102880536 FXCITHKKIHIOOZ-RRFJBIMHSA-N 484.582 2.607 0 40 JFAB CCOC(=O)c1ccc(N2C(=O)C[C@H](Nc3cc(S(=O)(=O)N(CC)CC)ccc3C)C2=O)cc1 103292460 ISNXRHUBRJWYIU-NRFANRHFSA-N 487.578 2.946 0 40 JFAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc4c(c3)OCO4)c(=O)n2[C@H]1c1ccc(Cl)cc1 111909875 GYQFBRSBXMYALW-JYWRCUDFSA-N 468.918 2.790 0 40 JFAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 222404082 PICIXLXFPHOTEH-NRFANRHFSA-N 485.606 2.862 0 40 JFAB CS(=O)(=O)N(CC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)Cc1ccccc1F 225243939 TUJCNPNIMGOGBA-UHFFFAOYSA-N 473.492 2.955 0 40 JFAB COC(=O)[C@@H]1CN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(F)cc2)c2ccccc2O1 226007785 TXYFCKFYBGDNBH-QHCPKHFHSA-N 498.532 2.984 0 40 JFAB COC(=O)[C@]1(CCSC)N[C@H](c2ccc(OC)cc2OC)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 245230312 OZRQGFYSBQVKDI-UPUUWEMXSA-N 484.574 2.819 0 40 JFAB COc1ccc(C2(C(=O)N3CC[C@]4(C3)CN(c3ccccc3)C(=O)CO4)CCOCC2)cc1 257215839 CRWQWHUOVGQVKC-VWLOTQADSA-N 450.535 2.778 0 40 JFAB CN1CCN(C(=O)C[C@H]2CN(C(=O)CCN3CCc4ccccc43)CC[C@@H]2Oc2ccccc2)CC1 257216438 CUNLGAYAMNITGV-IGKIAQTJSA-N 490.648 2.899 0 40 JFAB CNC(=O)c1cccc([C@@H]2CN(CC(=O)Nc3cccc(C(F)(F)F)c3)CCN2C(C)=O)c1 257299702 RRCVEAKSABUMLS-FQEVSTJZSA-N 462.472 2.909 0 40 JFAB O=C(c1ccccc1OCCN1CCOCC1)N1CC[C@]2(C1)CN(c1cccc(F)c1)C(=O)O2 257303361 SGWKOSFSXNZZMD-VWLOTQADSA-N 469.513 2.778 0 40 JFAB CCOc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1 260754481 QPUZOAZZAZRRBU-GOSISDBHSA-N 493.601 2.932 0 40 JFAB CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 260980866 NZCUHIMGYVRIPY-UXHICEINSA-N 489.638 2.836 0 40 JFAB Cn1c(=O)n(C)c2cc(NC(=O)CN(c3ccccc3)S(=O)(=O)c3ccccc3)ccc21 408616242 FHUGNHFNYLARQJ-UHFFFAOYSA-N 450.520 2.711 0 40 JFAB COc1ccc(OC)c(NC(=O)COC(=O)[C@H]2CC(=O)N(c3cc(Cl)ccc3OC)C2)c1 408648574 ZIHFQLYTVRXPCT-ZDUSSCGKSA-N 462.886 2.901 0 40 JFAB COc1ccc(OC)c(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)c2)c1 408662672 PEEANPLBWTWRIC-KDURUIRLSA-N 464.474 2.955 0 40 JFAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)c1 408701844 GZEHMTMSSIIBNY-UHFFFAOYSA-N 480.926 2.950 0 40 JFAB CCS(=O)(=O)N(C)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 408705858 OWPSIYBWEFMEDS-UHFFFAOYSA-N 480.593 2.982 0 40 JFAB COc1cc([C@H](CC(=O)NCCc2cn3c(n2)SCC3)c2oc(C)cc(=O)c2O)ccc1O 524729860 MECFODDUSBVBJV-INIZCTEOSA-N 471.535 2.551 0 40 JFAB biogenic O=C1CCCN1CCCOc1cccc(CN2CC[C@H](O)[C@@](O)(COc3cccc(F)c3)C2)c1 585281451 JLNQGBMXMOYYFR-AHWVRZQESA-N 472.557 2.594 0 40 JFAB CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)c1C 3379070 BMAHHQTVTVDJGM-UHFFFAOYSA-N 472.519 2.666 0 40 JFAB CCc1cccc(CC)c1NC(=O)COC(=O)CNC(=O)c1cc(OC)c(OC)c(OC)c1 6162651 HMWGYWDAOJMZMQ-UHFFFAOYSA-N 458.511 2.749 0 40 JFAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)CSc1ncnc2sccc12 8745348 PCGJKJBKMLSMNU-AWEZNQCLSA-N 465.626 2.615 0 40 JFAB O=C(OCc1cc(=O)n2cc(Br)ccc2n1)[C@H]1CC(=O)N(CCc2ccccc2)C1 8825035 XNCJHWSFLRKQLW-INIZCTEOSA-N 470.323 2.591 0 40 JFAB CCCCN1C(=O)[C@H]2[C@@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O 8995717 FUUWESJRHWQYMX-KCOOYEKVSA-N 453.926 2.809 0 40 JFAB COc1cc(/C=C/C(=O)Nc2nc(CC(N)=O)cs2)ccc1OS(=O)(=O)c1ccc(C)cc1 9050998 DBILROHRFHFBJS-UXBLZVDNSA-N 487.559 2.908 0 40 JFAB Cc1cnc(C(=O)N2CCN(S(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)cn1 9120012 FERJNCPZIHSTKW-UHFFFAOYSA-N 482.406 2.969 0 40 JFAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CNC(=O)COc3ccccc3)cc2)cc1 9129194 WENAEJQLZBXQLD-UHFFFAOYSA-N 469.519 2.630 0 40 JFAB O=C(NC[C@@H]1COc2ccccc2O1)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1 9283070 MIWIYMLUONZKFP-JOCHJYFZSA-N 493.585 2.767 0 40 JFAB O=C(Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)Nc1ccc(-n2cnnn2)cc1 9367458 XVARWNKCLOACAK-UHFFFAOYSA-N 452.471 2.783 0 40 JFAB C[C@H](NC(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCCO3)C1=O)c1ccc2c(c1)CCCC2 9413913 GCLLACDGHMYGFW-QMTYFTJSSA-N 463.534 2.981 0 40 JFAB NC(=O)c1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccc4c(c3)OCCCO4)c2)cc1 9467880 BNEHGPNIESRGKL-UHFFFAOYSA-N 467.503 3.000 0 40 JFAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)CN2CSCC2=O)ccc1N1CCCC1 9672374 DXZAJSMGSTUDJG-UHFFFAOYSA-N 490.607 2.568 0 40 JFAB Cc1csc2nc(CSc3nnc(N4CCOCC4)n3Cc3ccccc3)cc(=O)n12 9729124 UZQXDRQABBWGOB-UHFFFAOYSA-N 454.581 2.833 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc(C(=O)NC4CC4)c3)C2)cc1 9779303 SAILEUKUUSKHLK-QGZVFWFLSA-N 457.552 2.627 0 40 JFAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)o1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 9789143 FRGNVABOXZCZPE-UHFFFAOYSA-N 497.602 2.984 0 40 JFAB CCOC(=O)c1ccc(NC(=O)Cn2cc(OC)c(=O)cc2CSc2ncccn2)cc1 10254871 PJFSMALNMJDSNZ-UHFFFAOYSA-N 454.508 2.755 0 40 JFAB C[C@@H](OC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)C(=O)N[C@H]1CCCC[C@H]1C 10794123 DRFBXFKDWCWREY-CLCXKQKWSA-N 472.991 2.601 0 40 JFAB O=C(OCCCn1c(=O)[nH]c2ccccc21)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1 11412822 TUGYSVOYFUJVHQ-UHFFFAOYSA-N 461.515 2.890 0 40 JFAB NC(=O)[C@@H]1CN(C(=O)COC(=O)/C=C/c2csc(-c3ccc(F)cc3)n2)c2ccccc2O1 11536453 YOFOKZQMKHFQNA-YXBWYFRISA-N 467.478 2.785 0 40 JFAB CCCN(C(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)[C@@H]1CCS(=O)(=O)C1 12550865 PTLDWJJSDOASAV-OAHLLOKOSA-N 463.021 2.554 0 40 JFAB O=C(Nc1ccccc1N1CCOCC1)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1 12604740 FONYOVLYQJABFX-UHFFFAOYSA-N 493.545 2.746 0 40 JFAB CCOC(=O)C1=C(COC(=O)c2nn(C)c(=O)c3ccccc23)NC(=O)N[C@@H]1c1ccc(Cl)cc1 12689920 CMJFHAKTCIMKMQ-LJQANCHMSA-N 496.907 2.615 0 40 JFAB COCCNC(=O)[C@H](c1ccc(OC)cc1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 13509191 BKXWJHPZZXSGIU-DEOSSOPVSA-N 477.521 2.566 0 40 JFAB CCn1c(SCC(=O)NN2C(=O)N[C@](C)(CCc3ccccc3)C2=O)nnc1-c1ccoc1C 14169776 XBUSRNQCIWGPJG-HSZRJFAPSA-N 482.566 2.933 0 40 JFAB O=C(/C=C/c1ccc2c(c1)OCO2)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 15557594 YRCXZEWQZKGLST-UXBLZVDNSA-N 454.548 2.840 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(NC(=O)CN2C(=O)c3ccccc3C2=O)c1 15643126 AWLJMQDZIRROBE-UHFFFAOYSA-N 498.605 2.942 0 40 JFAB Cc1ccc(Cn2nnc3c(=O)[nH]c([C@@H]4CCCN(S(=O)(=O)c5ccc(F)cc5)C4)nc32)cc1 15907279 FFFHDMNFWLPUOI-QGZVFWFLSA-N 482.541 2.579 0 40 JFAB COc1ccc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1S(=O)(=O)N(C)C 16163204 IQJXKRHRQMSBNA-UHFFFAOYSA-N 471.501 2.927 0 40 JFAB C[C@@H]1CN(C(=O)/C=C\C(=O)OC2CCCCC2)CCN1C(=O)/C=C/C(=O)OC1CCCCC1 17130050 IXYSMOKQINGOAW-JITOXWKNSA-N 460.571 2.910 0 40 JFAB CCOC(=O)c1cc(NC(=O)COc2ccc(CN(C)S(C)(=O)=O)cc2)ccc1Cl 20453967 OAOTULNDMARNEI-UHFFFAOYSA-N 454.932 2.926 0 40 JFAB COc1ccc([C@@H](c2c(O)cc(C)n(Cc3ccco3)c2=O)N2CCN(C)CC2)cc1OC 22698293 MPFPGRXGTHHMKS-DEOSSOPVSA-N 453.539 2.858 0 40 JFAB O=C(NC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1)C(=O)NC1CCCCC1 22851532 BQZKYRCDRWLIFK-QHCPKHFHSA-N 496.583 2.983 0 40 JFAB Cc1cccc(NC(=O)CN2CCN(CC(=O)NCCc3ccc(OC(F)F)cc3)CC2)c1C 22934702 AQRISDUWTGRWHQ-UHFFFAOYSA-N 474.552 2.820 0 40 JFAB Cc1ccc(NC(=O)[C@H]2CS[C@@]3(C)CCC(=O)N23)cc1S(=O)(=O)N1CCCCCC1 23680978 XTNMLPBPJYOMSR-UTKZUKDTSA-N 451.614 2.952 0 40 JFAB Cc1cc(S(=O)(=O)N2CCN(CC(=O)Nc3nc(C)c(C)s3)CC2)ccc1Br 24528113 HXXHJUQBKLXPEB-UHFFFAOYSA-N 487.445 2.776 0 40 JFAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NCc3cccnc3-n3cccn3)CC2)c(C)c1 24791707 NNTRMQDIXJZPDS-UHFFFAOYSA-N 467.595 2.910 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)NCC[C@@](O)(c3ccc(C)o3)C(F)(F)F)CC2)cc1 26289193 FYQZIRRWRZKTJC-HXUWFJFHSA-N 489.516 2.753 0 40 JFAB O=C(NCc1cccc(N2CCCC2=O)c1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 32311088 FHQXNENYBDIYQQ-UHFFFAOYSA-N 459.543 2.670 0 40 JFAB C[C@H](OC(=O)[C@@H]1CCCCN1S(=O)(=O)c1cccc2nsnc12)C(=O)N(C)c1ccccc1 32910216 LKUSZHJUABEEJV-YJBOKZPZSA-N 488.591 2.829 0 40 JFAB COC(=O)[C@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C\c3ccc(Br)cc3)c(=O)n12 35982224 DZKQCGJUAUBQOZ-UNONDDSJSA-N 485.359 2.622 0 40 JFAB CC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cs1 36386351 BZEQNNBUSLDLGW-MDZDMXLPSA-N 467.595 2.608 0 40 JFAB CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccc(C)cc2Cl)CC(=O)N3)CC1 38828351 HIQQOYSPRAKPSP-AWEZNQCLSA-N 487.944 2.576 0 40 JFAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccccc3Cl)CC1)n2Cc1ccccc1F 56952709 SKCWXXPBOUPWMP-UHFFFAOYSA-N 482.947 2.586 0 40 JFAB CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCCN1C(=O)S/C(=C/c2ccccc2)C1=O 96585709 PHWJXCIKCWQDSF-DOAWATSRSA-N 499.614 2.616 0 40 JFAB Cc1c(Cl)ccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]2[C@H]2CCCN21 101344522 ZSSMDIFBPOICDY-LZISPXOZSA-N 479.920 2.851 0 40 JFAB COc1ccc(CC(=O)N[C@H](C)c2nnc(SCC(=O)Nc3cccc(OC)c3)n2C)cc1 108202176 IRXOXMVHAILBLE-OAHLLOKOSA-N 469.567 2.983 0 40 JFAB COc1ccc(CN(C(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)[C@H](C)C(=O)NCC(C)C)cc1 224475632 AHTYYWWYPPXKNV-QIJUGHKUSA-N 469.582 2.526 0 40 JFAB Cc1ccc(-c2noc(CNS(=O)(=O)c3nnc(NC(=O)c4ccccc4)s3)n2)cc1 225361456 DSRICHHPLPTLOV-UHFFFAOYSA-N 456.509 2.627 0 40 JFAB CCc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O 225686952 UOPRBBRANVMUST-FQEVSTJZSA-N 473.639 2.999 0 40 JFAB Cc1cccc(C)c1N(CC(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1)S(C)(=O)=O 408614310 AQTAQSBAONOGSI-SFHVURJKSA-N 459.568 2.617 0 40 JFAB CCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(C[C@H]2CCCO2)C3=O)cc1 408653746 AMQHQHQKTKWDLA-LJQANCHMSA-N 494.500 2.824 0 40 JFAB COC(=O)c1ccc(NC(=O)COC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1 408666628 RJEQOGIJUKJZCH-JOCHJYFZSA-N 486.480 2.862 0 40 JFAB COc1cc(CN2CC[C@](O)(CN3CCN(c4ccccc4)CC3)C2)ccc1OCCCN(C)C 585273086 OZCXZPUDDQKBRG-NDEPHWFRSA-N 482.669 2.785 0 40 JFAB CCOc1ccccc1CN1CCCN(C(C)=O)c2ccccc2CN(C(=O)Cn2cncn2)CC1 643559861 FYGFWVYMKZSAMI-UHFFFAOYSA-N 490.608 2.964 0 40 JFAB COC(=O)c1ccc(NC(=O)CNC(=O)C[C@H](c2ccc(OC)cc2)c2oc(C)cc(=O)c2O)cc1 1547138780 GRRUAMMOMBOHES-HXUWFJFHSA-N 494.500 2.726 0 40 JFAB biogenic Cc1ccc(C(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(F)cc2)cc1 798893 CDARHYYBBVODIZ-UHFFFAOYSA-N 452.511 2.905 0 40 JFAB O=C(Nc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2s1)c1cc2ccccc2oc1=O 1873705 RDDWQHBUCLZBHL-UHFFFAOYSA-N 471.516 2.676 0 40 JFAB Nc1c(C(=O)NCc2ccc(F)cc2)c2nc3ccccc3nc2n1-c1ccc(S(N)(=O)=O)cc1 2422718 KRHKPFDBSTVJOH-UHFFFAOYSA-N 490.520 2.872 0 40 JFAB CCC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)c1snc(C(N)=O)c1N 6501031 TXJQRZZQCHENPP-INIZCTEOSA-N 461.563 2.833 0 40 JFAB C[C@H](OC(=O)/C=C/c1cccc2cccnc12)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 8983582 AAMMRZUHZHCRLC-HYSAVQALSA-N 479.558 2.713 0 40 JFAB C[C@@H]1c2cc3c(cc2C2(CCCC2)CN1CC(=O)Nc1cccc(S(N)(=O)=O)c1)OCCO3 8988690 VVZSXBAQKQRWJL-MRXNPFEDSA-N 471.579 2.932 0 40 JFAB CCc1cccc(CC)c1-n1c(SCC(=O)N[C@@H]2CCS(=O)(=O)C2)nnc1-c1cccnc1 9126324 QIGUJNBENXVYGI-LJQANCHMSA-N 485.635 2.850 0 40 JFAB CN1C(=O)N(C)C(=O)C2(Cc3cc(NC(=O)c4ccc(F)cc4)ccc3N3CCC[C@@H]32)C1=O 9253577 ZJPNUTOQQXDHAL-LJQANCHMSA-N 450.470 2.640 0 40 JFAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)C1=O 9465822 UQFHKOLPJKMLTP-MHZLTWQESA-N 481.512 2.947 0 40 JFAB COCCn1c(C)cc(C(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCCCO4)C2=O)c1C 9691411 IWYLWCANUZSNJZ-XMMPIXPASA-N 455.511 2.563 0 40 JFAB O=C(NCCCc1ccccc1)C(=O)NC[C@H](c1ccco1)S(=O)(=O)c1ccc(F)cc1 9740267 ZYCDALMUPVDHOB-OAQYLSRUSA-N 458.511 2.799 0 40 JFAB CCN(C(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)[C@H]1CCS(=O)(=O)C1 9798341 VGJRRVXESLFFBZ-HNNXBMFYSA-N 459.597 2.889 0 40 JFAB CCOc1ccc(-c2nnc3n(Cc4ccc(Br)cc4)c4c(=O)[nH]c(=O)n(C)c4n23)cc1 9827689 XJCMOGMHADQANW-UHFFFAOYSA-N 495.337 2.948 0 40 JFAB C[C@H](Sc1ccc(S(=O)(=O)N2CCCCCC2)cn1)C(=O)Nc1sccc1C(N)=O 9847301 MPWVFLVSKMSCJA-ZDUSSCGKSA-N 468.626 2.926 0 40 JFAB CCOc1ccc(-c2nnc3n(Cc4c(F)cccc4Cl)c4c(=O)n(C)c(=O)n(C)c4n23)cc1 10970102 QZWPBSSQMJBOEQ-UHFFFAOYSA-N 482.903 2.988 0 40 JFAB COCCn1c(SCC(=O)Nc2cc(OC)ccc2OC)nc2c(c1=O)S[C@@H](C)C2 11726543 LFUYQQUDNOZXJH-LBPRGKRZSA-N 451.570 2.674 0 40 JFAB O=C(COc1ccc(Br)cc1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 12776979 NMYCNKACIQEBPT-UHFFFAOYSA-N 475.311 2.639 0 40 JFAB C[C@@H](c1ccccc1)N1C[C@H](C(=O)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)CC1=O 13164065 MUPCIRNJDPGNHU-AZUAARDMSA-N 452.530 2.518 0 40 JFAB CCC[C@@H](c1nnnn1CC(=O)OCC)N(Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 13500887 VJPSAXQTNKNOAY-UNMCSNQZSA-N 482.585 2.909 0 40 JFAB CCOc1ccc([C@@H](C(=O)NC(C)C)N(CCOC)C(=O)CCC(=O)Nc2ccccn2)cc1 13501403 ZTJNHHDIYVHJQY-DEOSSOPVSA-N 470.570 2.940 0 40 JFAB O=C1SCCN1CN1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1 14201503 ZGKWVCBZGHWFPL-UHFFFAOYSA-N 454.799 2.535 0 40 JFAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)n(C)c1 14255178 DASXQNGKDIWOFA-UHFFFAOYSA-N 496.655 2.791 0 40 JFAB CC(=O)Nc1ccc(CN2C[C@H](O)C[C@H]2c2nc(CS(=O)(=O)c3ccc(C)cc3)no2)cc1 15674578 JUZMXKCLHBBCTJ-CTNGQTDRSA-N 470.551 2.618 0 40 JFAB biogenic,in-vitro CCc1[nH]c(C(=O)N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)c(C)c1C(=O)OC 15713773 STFAOCOKYLJPHE-UHFFFAOYSA-N 487.500 2.838 0 40 JFAB COc1cc2[nH]c(=O)n(CCCCC(=O)N3CCN(c4cc(C)ccc4C)CC3)c(=O)c2cc1OC 17026209 GSIROZHXMJNBLI-UHFFFAOYSA-N 494.592 2.843 0 40 JFAB CCN(c1ccc(OCC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1)S(C)(=O)=O 19937788 UAONBUGQIWQNJT-UHFFFAOYSA-N 451.976 2.854 0 40 JFAB CCCNS(=O)(=O)c1ccc(OCC(=O)N[C@H](C)c2ccc(OC)c(OC)c2)c(C)c1 20022173 VBWSJVORCQCPEO-MRXNPFEDSA-N 450.557 2.957 0 40 JFAB O=C(Nc1cccc(Br)c1)C(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 20721126 BSXJGRRSVLKJSJ-UHFFFAOYSA-N 455.312 2.854 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)OCc3nnc(-c4ccccc4)o3)CC2=O)cc1 21127484 MHWAMOPYLAIOKT-GOSISDBHSA-N 498.561 2.863 0 40 JFAB C[C@H](c1nc2ccccc2s1)N(C)C(=O)CN1CCN(Cc2cc(=O)n3ccsc3n2)CC1 22914007 PIEPFAVKAPFYDA-MRXNPFEDSA-N 482.635 2.703 0 40 JFAB C[C@@H]1C[C@@H](C)CN(C(=O)CN2CCN(CC(=O)N(C)Cc3ccc(Br)cc3)CC2)C1 23256760 PUSHLRWDZPYKOG-RTBURBONSA-N 479.463 2.530 0 40 JFAB O=C1C(O)=C(S(=O)(=O)c2ccc(Cl)cc2)[C@@H](c2ccc(F)cc2)N1CCN1CCOCC1 24192963 NULYHUIUPIZTSO-LJQANCHMSA-N 480.945 2.938 0 40 JFAB CCN1CCN(C(=O)c2nc(-c3ccc(C)cc3)cc3c2nc(C)n3[C@H]2CCS(=O)(=O)C2)CC1 32501624 NKVVZILBAQEFES-FQEVSTJZSA-N 481.622 2.852 0 40 JFAB Cc1ccc2c(c1)C(=O)N(CCCC(=O)OCc1nc3sc4c(c3c(=O)[nH]1)CCC4)C2=O 32745415 NFOJNGXIBKPLBU-UHFFFAOYSA-N 451.504 2.901 0 40 JFAB COc1cc(OC)c(NC(=O)Cn2nc3c(Oc4ccccc4)nccn3c2=O)cc1Cl 33175690 AKSGVPCKRIMPFI-UHFFFAOYSA-N 455.858 2.993 0 40 JFAB CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1 35084995 OLNDHKWEXAFWCY-GOSISDBHSA-N 455.540 2.501 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H](C)Sc1nnc(NC[C@@H]2CCCO2)s1 40009978 RAGVOMKVWVQHGK-KGLIPLIRSA-N 485.657 2.807 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(=O)n(CC[S@](=O)c2cc(Cl)ccc2Cl)c1 40116943 JICDKEIFMPDJIQ-AREMUKBSSA-N 451.397 2.993 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)c2ccc(NC(=O)c3cnoc3C)cc2O)c1 40156173 QTYOAISTXWLJNE-UHFFFAOYSA-N 488.522 2.929 0 40 JFAB O=C(Cn1c(=O)n(CCc2ccccc2)c(=O)c2ccccc21)N1CCN(c2ccccc2F)CC1 44839670 GQNOMUMFKZEUPE-UHFFFAOYSA-N 486.547 2.894 0 40 JFAB COc1ccc(CCNC(=O)C(=O)NC[C@H](c2ccco2)N2CCN(c3ccc(F)cc3)CC2)cc1 56945580 QHQMCKVSIDXRKT-XMMPIXPASA-N 494.567 2.766 0 40 JFAB CC[C@H](Cn1nc(-c2ccc(F)c(F)c2)ccc1=O)NC(=O)c1ccc2c(c1)n(C)c(=O)n2C 57730875 MLSPSOCYBHAVLD-MRXNPFEDSA-N 467.476 2.588 0 40 JFAB CN1C[C@H](C(=O)Nc2ccc(F)cc2)C[C@@H]1C1CCN(C(=O)[C@H](N)Cc2ccccc2)CC1 57774399 STUBVOZISIFDOB-AGILITTLSA-N 452.574 2.893 0 40 JFAB CSc1ccc([C@@H]2N=C3NCN(CCN4CCOCC4)CN3c3nc4ccccc4n32)cc1 59623406 CPQFQXWXUNEHCC-JOCHJYFZSA-N 463.611 2.634 0 40 JFAB Cc1ccnc(NC(=O)C2CCN(C(=O)CCN3C(=O)c4ccccc4N4C(=O)CC[C@@]34C)CC2)c1 70008142 FONZVNMPKUERDV-MHZLTWQESA-N 489.576 2.956 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 216437866 KCNIPFGTSIKOFZ-UHFFFAOYSA-N 495.623 2.501 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 222504923 VBFWTARWOCYUAL-CQSZACIVSA-N 472.394 2.923 0 40 JFAB O=C(Nc1nnc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)s1)c1ccccc1 222590415 OMCLBOMGULMNKO-UHFFFAOYSA-N 463.972 2.955 0 40 JFAB CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 222913932 KHDWAMONGKIOQK-QFIPXVFZSA-N 459.612 2.827 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 223209636 FBCNLRMLYJIQSK-FQEVSTJZSA-N 463.575 2.762 0 40 JFAB COc1ccc(-c2noc(CN(C)C(=O)CCCN(c3ccc(OC)cc3)S(C)(=O)=O)n2)cc1 223798107 NJWGLKHWPJGZJP-UHFFFAOYSA-N 488.566 2.959 0 40 JFAB COc1ccccc1N(CC(=O)N(Cc1ccccc1C)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O 224126353 PMKTTZBAFYBJHK-FQEVSTJZSA-N 489.638 2.959 0 40 JFAB C[C@H](Oc1ccc(Br)cc1)C(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1 224250156 KONLIWZZDBKCJR-AWEZNQCLSA-N 471.373 2.662 0 40 JFAB O=C(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(CN2CCOCC2)cc1 224356256 KSPYLEISEYLIIK-UHFFFAOYSA-N 487.622 2.502 0 40 JFAB Cc1ccc(-c2noc(CNC(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)n2)cc1 225541614 XNPXMZSMNZDDFG-KRWDZBQOSA-N 458.515 2.901 0 40 JFAB CC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3[C@H]3C=CC=NN23)cc1 253487221 GZBMHJWVHBUUCC-MHTWAQMVSA-N 463.877 2.862 0 40 JFAB CN(C[C@]1(O)CCCN(c2ccnc3ccncc23)C1)C(=O)c1ccc(Cn2cccn2)cc1 257208481 BMJCJEDWQKVXIR-AREMUKBSSA-N 456.550 2.978 0 40 JFAB CNC(=O)[C@]1(c2ccccn2)CCCN(CC(=O)Nc2ncc(Cc3ccccc3F)s2)C1 257260196 LBSRCOVKCVWSKF-XMMPIXPASA-N 467.570 2.986 0 40 JFAB CN(C[C@]1(O)CCN(c2ccnc3cccnc23)C1)C(=O)c1ccc(OCCN2CCCC2)cc1 257264808 LWBYZPCWVUNBSG-HHHXNRCGSA-N 475.593 2.818 0 40 JFAB COc1ccc(CCNC(=O)[C@H]2CN(C)C[C@H]2c2cccc(CNC3CCOCC3)c2)cc1 257321845 WDMUQNYBICWMRQ-UIOOFZCWSA-N 451.611 2.968 0 40 JFAB COCCCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3c(C)cccc3C)cc2)C1 408615204 NIJQCLLOEPSVPU-LJQANCHMSA-N 453.539 2.827 0 40 JFAB CC[C@H](C)NS(=O)(=O)c1ccc(OCC(=O)NCCc2ccc(OC)c(OC)c2)cc1 409198125 XSNSPVITTXPEHA-INIZCTEOSA-N 450.557 2.518 0 40 JFAB COC(=O)C[C@H](c1cc(OC)c(OC)cc1OC)c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O 604404359 FKWAJTWBEMLMQU-QGZVFWFLSA-N 471.510 2.549 0 40 JFAB biogenic CN(C)c1ccc(-c2noc(CCCN3C(=O)[C@@H](C(N)=O)[C@H]4C[C@@]3(C)Oc3ccccc34)n2)cc1 604419683 SJFMQZWLWKEONJ-IATMXGELSA-N 475.549 2.961 0 40 JFAB CCOc1ccccc1C(=O)N1CCC2(CCCCOCCCNC(=O)[C@H](C)NC2=O)CC1 643564877 LEZNEJCCZMXFIM-IBGZPJMESA-N 459.587 2.519 0 40 JFAB COc1ccc(CC(=O)N2CC[C@]3(CCc4nnc(C(=O)NC5CCCC5)n4CC3)C2)cc1F 2055793297 MAFZNHJWZREHRX-VWLOTQADSA-N 469.561 2.896 0 40 JFAB C[C@H](NS(=O)(=O)c1ccccc1)C(=O)NCCN1C(=O)S/C(=C\c2ccccc2Cl)C1=O 2629455 SSRSBAOJMQKIQU-RVAQLADHSA-N 493.994 2.860 0 40 JFAB CSCC[C@H](NC(=O)c1ccc(CCNS(C)(=O)=O)s1)c1nc2ccccc2[nH]1 8725251 CISGLMHDWUGPCF-INIZCTEOSA-N 452.627 2.940 0 40 JFAB CCc1cccc(OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c1 8725867 QJZWINZUCBHMFR-UHFFFAOYSA-N 473.595 2.888 0 40 JFAB Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)N1CCN(S(=O)(=O)c2c(C)noc2C)CC1 9218867 ZWTANDNPXOKIOM-UHFFFAOYSA-N 496.593 2.570 0 40 JFAB Cc1cccc(Nc2nnc(SCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)s2)c1 9441501 XROYKLFEHMCLMS-UHFFFAOYSA-N 463.610 2.689 0 40 JFAB Cn1cccc1[C@@H]1CCCN1CC(=O)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 9459855 FWGXLYFFQHVXMR-QFIPXVFZSA-N 457.534 2.689 0 40 JFAB CN(C(=O)COC(=O)c1oc2ccccc2c1COc1ccccc1)[C@@H]1CCS(=O)(=O)C1 9662421 QKAPWURSTRNYSQ-MRXNPFEDSA-N 457.504 2.814 0 40 JFAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)Cn1nnc(-c2ccccc2)n1 9671220 DXNIZQVGCUPORC-UHFFFAOYSA-N 452.515 2.613 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOC23CCN(S(=O)(=O)c2cc(C)ccc2C)CC3)cc1 9708485 FKUOOBVSCCXJOT-UHFFFAOYSA-N 464.609 2.814 0 40 JFAB Cn1nnnc1SCC(=O)Nc1ccc(C(=O)NCc2ccc(CN3CCCCC3)cc2)cc1 9726074 XJQNKVPJIDSCHX-UHFFFAOYSA-N 479.610 2.857 0 40 JFAB COc1ccc(CC(=O)N2CCN(c3ncnc4c3nnn4-c3ccc(Cl)cc3)CC2)cc1OC 9849893 FXBJJJRDQXJKPY-UHFFFAOYSA-N 493.955 2.772 0 40 JFAB C[C@]1(NC(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)CCS(=O)(=O)C1 9864853 AQICREAYUKFKPW-QFIPXVFZSA-N 454.577 2.991 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H](c4nnc5ccccn45)C3)CC2)cc1 12390609 LQOLDBDCOYBECG-IBGZPJMESA-N 483.594 2.545 0 40 JFAB CC(=O)c1ccc(N2CCN(CC(=O)NCC(=O)Nc3cccc(Cl)c3C)CC2)c(F)c1 12516979 JOMQWSALDMVOMR-UHFFFAOYSA-N 460.937 2.867 0 40 JFAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)CN3CSCC3=O)ccc2N2CCCC2)cc1 12548580 FAXWTRSSANMMKV-UHFFFAOYSA-N 490.607 2.568 0 40 JFAB Cc1ccc(S(=O)(=O)N2C[C@@H](O)C[C@@H]2C(=O)OCc2cc(-c3ccccc3)on2)cc1C 12789183 MMHIANATCUVNRX-PZJWPPBQSA-N 456.520 2.826 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(C4CC4)nn3-c3ccccc3)CC2)cc1 12930415 AAYIWGIMGOUYJN-UHFFFAOYSA-N 466.563 2.905 0 40 JFAB COc1ccc(OC[C@@H](O)CN2CCN(S(=O)(=O)c3cccs3)CC2)c(C(C)(C)C)c1 13117155 QLCSSBTYRCEZOA-KRWDZBQOSA-N 468.641 2.800 0 40 JFAB C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1cccc(S(=O)(=O)N(C)c3ccccc3)c1)C2=O 13165333 ZNOVHNJLDVCMHN-XDHUDOTRSA-N 484.578 2.951 0 40 JFAB COc1ccc(C(=O)NCc2nnc3ccccn23)cc1S(=O)(=O)N1CCCc2ccccc21 14120345 LDKJYOKTKUPSDD-UHFFFAOYSA-N 477.546 2.809 0 40 JFAB CC(=O)c1ccc(N2CCN(C(=O)COC(=O)c3ccc(Cn4cccn4)cc3)CC2)c(F)c1 14150206 LPSNKWPOSZLYRL-UHFFFAOYSA-N 464.497 2.779 0 40 JFAB C[C@H](NS(=O)(=O)c1ccccc1F)C(=O)OCC(=O)N1CCC(Cc2ccccc2)CC1 15981896 GRAAYALYKFQYSO-KRWDZBQOSA-N 462.543 2.517 0 40 JFAB CSCC[C@H]1N[C@@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 16021925 ZPBIKPSGTQLFCT-MTXNFPGFSA-N 453.539 2.542 0 40 JFAB Cc1cc(NC(=O)[C@H](OC(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)c2ccccc2)no1 16130920 MDUDQWDEZHHBDI-HXUWFJFHSA-N 455.492 2.961 0 40 JFAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)NC[C@H]3CCCO3)c12 16992930 XBUZEIBPXGSRTJ-ZWKOTPCHSA-N 454.552 2.675 0 40 JFAB CC(C)c1ccc(N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)S(C)(=O)=O)cc1 19681130 KWLNDIUABVKGIC-UHFFFAOYSA-N 473.595 2.649 0 40 JFAB Cc1cc(C)c2[nH]c(=O)c(CN(C[C@@H]3CCCO3)C(=S)NCCCN3CCOCC3)cc2c1 19823281 ZWJQQNADYLDTKO-QFIPXVFZSA-N 472.655 2.723 0 40 JFAB Cc1ccc(N(Cc2nnc(SCC(=O)N3C[C@@H](C)C[C@@H](C)C3)n2C)S(C)(=O)=O)cc1 19925948 KVFRMTXFXPVAMF-CALCHBBNSA-N 465.645 2.686 0 40 JFAB NS(=O)(=O)c1ccc(NC(=O)CSc2nc3sccc3c(=O)n2-c2ccccc2)cc1 20861547 GTBZCEHQMUBEOF-UHFFFAOYSA-N 472.573 2.825 0 40 JFAB CCOc1ccc(CN2CCN(CC(=O)Nc3cccc(S(=O)(=O)N(CC)CC)c3)CC2)cc1 22787888 GNBOIIBYADOFRX-UHFFFAOYSA-N 488.654 2.872 0 40 JFAB O=C(/C=C/c1cn(Cc2ccccc2)nc1-c1ccccc1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 23955593 ASAJJFDFBONVKJ-CJZRDCOESA-N 490.629 2.943 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC(C)=O)c3)c(=O)n2[C@@H]1c1ccccc1OC 26532177 CVSZTCWPFZPPRN-XOYGFPHKSA-N 492.553 2.732 0 40 JFAB NS(=O)(=O)c1ccc(CNC(=O)CN2CCCC[C@@H]2C(=O)Nc2ccc(Cl)c(Cl)c2)cc1 31788815 APWVRTVGXJTUHQ-LJQANCHMSA-N 499.420 2.750 0 40 JFAB CC(=O)[C@@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3c[nH]nc3-c3ccccc3)c(=O)n12 34898283 LZNSQADIXDQQRT-WHYLAYTHSA-N 456.527 2.665 0 40 JFAB Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1 40040028 HXXZYJZRSVQZOF-IBGZPJMESA-N 453.605 2.767 0 40 JFAB O=c1cc(CN2CCN(S(=O)(=O)c3cccs3)CC2)nc2sc(-c3ccccc3F)nn12 41077474 JMLDRUFDRFVXMW-UHFFFAOYSA-N 491.595 2.525 0 40 JFAB Cc1ccccc1CN1CCCN(C(=O)CNC(=O)[C@H]2c3ccccc3C(=O)N2C2CC2)CC1 48302996 JDXYZHYENNIDGS-RUZDIDTESA-N 460.578 2.505 0 40 JFAB COc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4cccc(C(F)(F)F)c4)[C@H]3C2=O)cc1OC 95481454 VGIKSWBCMOKSBF-ZWKOTPCHSA-N 477.399 2.655 0 40 JFAB CCOc1cc(C(=O)/N=c2/sc3ccccc3n2C)ccc1OCC(=O)N1CCOCC1 104992138 HQQSXHOGIDMYHV-WCWDXBQESA-N 455.536 2.617 0 40 JFAB COC(=O)c1cn(C(=O)[C@@H](C)N(c2cc(OC)ccc2OC)S(C)(=O)=O)c2ccccc12 222631612 GWNAJZYOPXATOM-CQSZACIVSA-N 460.508 2.940 0 40 JFAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 223428825 RXDJDZQKFNMFHM-LJQANCHMSA-N 489.569 2.692 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C 224730009 LJHBWXIIJKBEQB-IBGZPJMESA-N 492.617 2.690 0 40 JFAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)c1 225024099 SITNLVVINAHPSD-UHFFFAOYSA-N 484.477 2.723 0 40 JFAB C[C@H]1CCCCN1c1cc(N2CCCCCC2)nc(NC(=S)NCCN2CCOCC2)n1 225904526 GZODXBYYUBYODZ-IBGZPJMESA-N 461.680 2.854 0 40 JFAB Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)NCCSc2nc(-c3ccccc3)n[nH]2)c(C)c1 226037564 LEWZXRWMZBBKNS-UHFFFAOYSA-N 473.624 2.926 0 40 JFAB CS(=O)(=O)c1ccc(S(=O)(=O)NC(=O)c2ccc(OCc3cccc(F)c3)cc2)cc1 257199950 ABKGGEAULWPPDS-UHFFFAOYSA-N 463.508 2.927 0 40 JFAB CN1CCN(c2ccc(NC(=O)CN3C[C@@H](c4ccc(F)c(F)c4)[C@@]4(CCCC(=O)N4)C3)cc2)CC1 257230897 GELHIJHJHMTZAJ-WXVAWEFUSA-N 497.590 2.793 0 40 JFAB CN1CCN(C(=O)C[C@]2(COc3cccc(Cl)c3)CCCN(C(=O)c3cn(C)cn3)C2)CC1 257292410 QLHNUWHLXSOKFR-XMMPIXPASA-N 474.005 2.539 0 40 JFAB CCN(c1ccc(C(=O)NCCN2CCOCC2)cc1)S(=O)(=O)c1ccc(SC)cc1 408701798 FXRMSLIUYDRPBM-UHFFFAOYSA-N 463.625 2.686 0 40 JFAB COC(=O)c1cccc(N2C(=O)[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)C2=O)c1 409300284 VRFJLCCHHJDKMG-OYRHEFFESA-N 473.437 2.798 0 40 JFAB C[C@@H](OC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)C(=O)NCc1ccc2c(c1)OCO2 3366016 YOESVKPYNFCKKA-QGZVFWFLSA-N 488.562 2.842 0 40 JFAB CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCC2)C(C)C)cc1 6600936 IKXNNYKQQIMMFL-IBGZPJMESA-N 473.599 2.953 0 40 JFAB Cc1c(OCC(=O)NCC(=O)N2CC[C@@]3(O)CCCC[C@H]3C2)ccc2c3c(c(=O)oc12)CCCC3 8918445 OWIILKHOFHSHME-MYUZEXMDSA-N 482.577 2.629 0 40 JFAB biogenic CCC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)C1=O 8942174 JRROOROIVNRKQH-QFIPXVFZSA-N 492.985 2.776 0 40 JFAB CCc1ccccc1N1C[C@H](c2nnc(NC(=O)CN3C(=O)c4ccccc4C3=O)s2)CC1=O 9198442 MVFBAGWWMYPKTM-OAHLLOKOSA-N 475.530 2.856 0 40 JFAB COC(=O)c1sc2ccccc2c1NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 9404607 BFJPGIZXUPVGDG-UHFFFAOYSA-N 460.533 2.961 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2cc3ccccc3oc2=O)c1 9662666 KQTVBGCJXVWNLM-UHFFFAOYSA-N 485.562 2.912 0 40 JFAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CN1C[C@H](C(=O)N2CCOCC2)Oc2ccccc21 9717154 SERIMHVOXXVUSG-HSZRJFAPSA-N 475.549 2.554 0 40 JFAB CCNS(=O)(=O)c1ccc(Br)c(C(=O)O[C@@H](C)C(=O)NCC2CCCCC2)c1 9739411 QZMVUZZCYRPRAJ-ZDUSSCGKSA-N 475.405 2.989 0 40 JFAB COc1cc(N)c(Cl)cc1C(=O)OCC(=O)Nc1c(Cl)cc(S(N)(=O)=O)cc1Cl 9824298 CUHFMCDNKIDPBB-UHFFFAOYSA-N 482.729 2.681 0 40 JFAB O=C(CCc1nnc2n(CCc3ccccc3)c(=O)c3ccccc3n12)NCc1ccccn1 9831339 FYWPQTGSAIQDIW-UHFFFAOYSA-N 452.518 2.931 0 40 JFAB O=C(CNc1cccc(Br)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 11113543 MCCKJWYWAGJUGK-UHFFFAOYSA-N 478.412 2.883 0 40 JFAB CC(C)C[C@H](NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)N[C@@H]1CCS(=O)(=O)C1 12322825 XHSONNJPTRLIMG-AEFFLSMTSA-N 474.608 2.535 0 40 JFAB Cc1cc(C(=O)COC(=O)[C@H]2Cc3ccccc3CN2S(C)(=O)=O)c(C)n1-c1nccs1 13016231 CGOGVXVEWKJZRH-LJQANCHMSA-N 473.576 2.663 0 40 JFAB COc1ccc([C@@H](CNC(=O)[C@@H]2CC(=O)N(Cc3ccc(C)cc3)C2)N2CCOCC2)cc1 14014707 FYFMNSBQILFVBV-ISKFKSNPSA-N 451.567 2.542 0 40 JFAB Cc1ccc(S(=O)(=O)NCCC(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)cc1C 15175554 UWHWVHKEHOXLPK-UHFFFAOYSA-N 487.578 2.578 0 40 JFAB COc1ccc([C@H](NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c2nccn2C)cc1 16476378 LANLFVQYDFHQAR-GCJKJVERSA-N 486.569 2.874 0 40 JFAB COc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2ccc(C)cc2C)c1 17025874 CUUFAPQNVQDESQ-UHFFFAOYSA-N 492.561 2.591 0 40 JFAB O=C(NCc1ccc2c(c1)OCO2)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1 19860995 JDDRYZSTQCAVRB-QGZVFWFLSA-N 450.944 2.927 0 40 JFAB COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2)cc1OC 20019403 WOHFOCGIMYVHRO-UHFFFAOYSA-N 470.547 2.878 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccccc3-n3ccnc3C)C2)cc1 20110895 RNMNHXHEIAYLAU-HXUWFJFHSA-N 468.579 2.906 0 40 JFAB O=C1S/C(=C/c2cn(Cc3ccccc3)c3ccccc23)C(=O)N1CN(CCO)CCO 20266019 WDQNXRGFMQOAEQ-HYARGMPZSA-N 451.548 2.970 0 40 JFAB COc1ccc(CCS(=O)(=O)NC[C@H](c2c[nH]c3ccccc23)N2CCN(C)CC2)cc1 20890657 QLEBVIYTBJQJBX-XMMPIXPASA-N 456.612 2.627 0 40 JFAB CCN(CC)[C@@H](CNC(=O)CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O)c1cccc(OC)c1 21071244 KWCPOMDSEWIJNR-HOFKKMOUSA-N 478.593 2.978 0 40 JFAB Cc1c(C(=O)O[C@@H](C)C(=O)Nc2sc3c(c2C(N)=O)CCC3)sc2nc3n(c(=O)c12)CCC3 21604399 JRNPQHZUMOVHAC-JTQLQIEISA-N 486.575 2.546 0 40 JFAB C[C@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)Nc2ccc3c(c2)OC(F)(F)O3)C1=O 22429261 NRTNZMGQNFTYFT-OAQYLSRUSA-N 475.404 2.575 0 40 JFAB CC(C)CN1CCO[C@H](CNC(=O)c2cc(S(=O)(=O)NC3CC3)c(Cl)cc2Cl)C1 22693752 NGEOHWDCXFJCOY-CQSZACIVSA-N 464.415 2.521 0 40 JFAB CCOC(=O)C1=C(COC(=O)C[C@@H]2Oc3ccccc3NC2=O)NC(=O)N[C@H]1c1ccc(Cl)cc1 29877841 FTOUUFLDJRWLTA-RXVVDRJESA-N 499.907 2.844 0 40 JFAB COc1ccc(Cl)cc1N1C[C@H](C(=O)NCc2ccccc2CS(=O)(=O)NC(C)C)CC1=O 32845693 LTDXQKUTDGEVCV-GOSISDBHSA-N 494.013 2.846 0 40 JFAB CN(C)S(=O)(=O)c1ccc(C(=O)NCCc2csc3nc(-c4cccc(F)c4)nn23)cc1 38669365 PVTKNORPLWEKPX-UHFFFAOYSA-N 473.555 2.820 0 40 JFAB CCOc1ccc(N2C[C@@H](C(=O)Nc3ccccc3S(=O)(=O)N3CCCC3)CC2=O)cc1 40060173 AKLRHARRCIWVAU-KRWDZBQOSA-N 457.552 2.861 0 40 JFAB CCN(Cc1ccc(OC)c(OC)c1)C(=O)CS(=O)(=O)c1nnc2ccc(C(F)(F)F)cn12 40152222 JVBIRJOOIBLPDZ-UHFFFAOYSA-N 486.472 2.588 0 40 JFAB CCOC(=O)c1ccccc1NC(=O)Cn1nc2c(Oc3cccc(OC)c3)nccn2c1=O 49008417 VJPDHFIWVAJKHV-UHFFFAOYSA-N 463.450 2.507 0 40 JFAB CCOC(=O)[C@@H]1CCCN(C(=O)Cn2cccc2-c2nc(-c3ccc4c(c3)OCO4)no2)C1 57487076 FPIUXDZVWPMQQT-MRXNPFEDSA-N 452.467 2.736 0 40 JFAB COc1ccc(OC)c(NC(=O)Cn2c(=O)n(-c3ccccc3OC)c(=O)c3sccc32)c1 57490714 ZLGPCYAPOROOFU-UHFFFAOYSA-N 467.503 2.878 0 40 JFAB CCOC(=O)[C@@H](c1ccc(Cl)cc1)N1CCN(C(=O)c2cccnc2-n2cccn2)CC1 96997732 INYNAQQTVJUFMM-HXUWFJFHSA-N 453.930 2.983 0 40 JFAB C[C@H](Oc1ccccc1)C(=O)N1CCN(C(=O)c2nnn3c2CO[C@@H](c2ccc(Cl)cc2)C3)CC1 97139450 PYGYIAZKKAPNRS-HTAPYJJXSA-N 495.967 2.955 0 40 JFAB COc1ccccc1C(=O)Oc1ccc(C(=O)COC(=O)[C@H]2[C@H]3C(=O)O[C@@H]4C[C@H]2C[C@H]34)cc1 139024720 XQVSZVYPWDNZBG-UEASHEQUSA-N 450.443 2.838 0 40 JFAB COc1cccc(CN(C(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)[C@H](C)C(=O)NC2CCCC2)c1 224037277 LXTDLRZKDSAWMT-YSZBQJHXSA-N 481.593 2.812 0 40 JFAB Cc1ccccc1-c1noc(CNS(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)n1 224063976 LIGKEKQKBLEGPR-UHFFFAOYSA-N 456.509 2.627 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 224718441 MCGYFXHQHCRARG-GOSISDBHSA-N 463.575 2.844 0 40 JFAB COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccccc2CN2CCCCC2)cc1OC 224853394 WVPDUOVPWPCSNJ-UHFFFAOYSA-N 475.611 2.627 0 40 JFAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225081424 MPTYMFXJGSYJQA-YUVXSKOASA-N 453.583 2.968 0 40 JFAB CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 225388388 VTHUECZCVUKKDN-KRWDZBQOSA-N 466.003 2.886 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1 225533425 BPXPJUFIETYOSV-KRWDZBQOSA-N 497.614 2.896 0 40 JFAB CN(Cc1ccc(F)cc1)[C@H]1[C@H](NC(=O)Cn2ccnc2)C[C@@H](Oc2ccccc2Cl)[C@@H]1O 257320694 VYCFDZNAYONLSN-ZXMXYHOLSA-N 472.948 2.873 0 40 JFAB CC[Sn]1(CC)O[C@H]2[C@@H](O1)[C@@H]1O[C@@H](c3ccccc3)OC[C@H]1O[C@H]2OC 263600424 JYUHBAHJYLERDL-LMHMXOQKSA-N 457.111 2.738 0 40 JFAB CCOC(=O)N1CCN(S(=O)(=O)c2ccc(OCC)c(NC(=O)c3ccccc3F)c2)CC1 408562074 XPSMTITUANCPNF-UHFFFAOYSA-N 479.530 2.940 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(O)c3)c(=O)n2[C@@H]1c1ccccc1OCC 408739233 UKEJRYALBWFIMX-FBHQFGEZSA-N 464.543 2.903 0 40 JFAB Cc1ccc(CN(CC(=O)N2CCC(C(N)=O)CC2)S(=O)(=O)c2ccc(Cl)cc2)cc1 409018092 QVUMQNZWKFRPBX-UHFFFAOYSA-N 463.987 2.563 0 40 JFAB CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cccnc4)c(=O)n32)cc1 409037311 MVVHJJMJFDLSAS-WVWKGNOCSA-N 463.559 2.981 0 40 JFAB COc1ccc(N2C(=O)N[C@@H](CC(=O)N3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@@H]56)[C@@H]43)C2=O)cc1 524729047 APDGGZSKDNZHTG-FYZMTGAWSA-N 478.593 2.932 0 40 JFAB biogenic C[C@@]1(C2CCN(CC(=O)Nc3ccccc3C(=O)O)CC2)CN(c2ccccc2)C(=O)CO1 1848357628 YYWXNPZGRTVRHJ-VWLOTQADSA-N 451.523 2.857 0 40 JFAB CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(C(=O)OCC(=O)NC(=O)NC(C)(C)C)c1 3302507 PPRJYRQVGAIYQF-UHFFFAOYSA-N 481.958 2.946 0 40 JFAB COc1ccc(NC(=O)CN(Cc2ccccc2)C(=O)CN2C(=O)C(=O)c3ccccc32)cc1 3765665 FJYGFYWSBYSVEL-UHFFFAOYSA-N 457.486 2.892 0 40 JFAB CC1=NN(Cc2ccccc2F)c2nc3c(c(=O)n(Cc4ccccc4F)c(=O)n3C)n2C1 8704211 LWHUGZQXXLHVLV-UHFFFAOYSA-N 450.449 2.619 0 40 JFAB Cc1cccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nnc2N2CCOCC2)c1 8719360 GJLRACZHYZUUDW-UHFFFAOYSA-N 453.524 2.872 0 40 JFAB O=C([C@@H]1CN(C(=O)c2ccc(OCc3cscn3)cc2)c2ccccc2O1)N1CCOCC1 8724298 QSMIQDOXMWYJGJ-QFIPXVFZSA-N 465.531 2.989 0 40 JFAB CCOC(=O)[C@](NC(C)=O)(Nc1cc([C@@](O)(C(=O)OCC)C(F)(F)F)ccc1C)C(F)(F)F 8934137 LYZAJQDFHXQMPW-SJORKVTESA-N 488.381 2.678 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2nn(CC)c(=O)c3ccccc23)cc1 9316176 VTTSTSAXWZGRMO-MRXNPFEDSA-N 456.568 2.938 0 40 JFAB COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2CCO[C@@H]3c2ccc(O)c(OC)c2)cc1 9429880 LNNLIZFTJLBYFZ-HSZRJFAPSA-N 463.490 2.548 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)c1 9583210 LYIMURVKVKPAAG-HUUCEWRRSA-N 492.550 2.541 0 40 JFAB CN(C(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccs1)[C@@H]1CCS(=O)(=O)C1 9612436 YBSOJNJIWSMJOG-JBVUFVISSA-N 485.587 2.803 0 40 JFAB COc1cccc(N2CCN(C(=O)c3ccc4c(=O)n(-c5ccccc5)c(=O)[nH]c4c3)CC2)c1 9673543 BLCWTLVCCZUMGF-UHFFFAOYSA-N 456.502 2.650 0 40 JFAB O=C(Nc1ccccc1N1CCOCC1)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1 12551910 BNWILQMSYLMVHZ-UHFFFAOYSA-N 495.557 2.983 0 40 JFAB CCOc1ccc(S(=O)(=O)NCCC(=O)NCC(=O)Nc2ccc(Br)cc2C)cc1 12904371 JXXXMSGSUPIZBS-UHFFFAOYSA-N 498.399 2.580 0 40 JFAB CCN(Cc1cccc(F)c1)C(=O)CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 12941575 IYQWDYIVYNCYSU-UHFFFAOYSA-N 451.539 2.710 0 40 JFAB O=C(NCCCN1CCCC1=O)C1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1 13129157 FCIWHRDJJNKKLT-UHFFFAOYSA-N 495.951 2.888 0 40 JFAB COCCNC(=O)[C@@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1F 13508460 FSXQVXSOHSYJQL-JOCHJYFZSA-N 451.458 2.701 0 40 JFAB COCCCNS(=O)(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2)cc1 13518969 GYDBVIPOMBKZIC-HNNXBMFYSA-N 465.959 2.646 0 40 JFAB C[C@H](NC(=O)CN1CCC[C@@H]1c1ccc2c(c1)OCCCO2)c1ccc(S(N)(=O)=O)cc1 14140333 XEMHQPPONVWRQL-OXJNMPFZSA-N 459.568 2.510 0 40 JFAB COCCCN1C(=O)c2ccc(C(=O)O[C@@H](C)C(=O)c3ccc4c(c3)CCN4C(C)=O)cc2C1=O 14231047 WRHQLTQIWNNBND-HNNXBMFYSA-N 478.501 2.656 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCC2)c1 14595152 ALXKNPIGCLHVGS-UHFFFAOYSA-N 478.523 2.536 0 40 JFAB COc1ccccc1[C@H](CNC(=O)c1ccc(C)c(S(=O)(=O)N2CCOCC2)c1)N1CCCC1 15690936 YPWRSTIZKYBPAH-QFIPXVFZSA-N 487.622 2.591 0 40 JFAB Cn1c(=O)c2c(nc(Sc3nc4ccccc4n3Cc3ccccc3F)n2C)n(C)c1=O 16363825 VJYZZUYNTGBRQF-UHFFFAOYSA-N 450.499 2.659 0 40 JFAB CCCS(=O)(=O)N1CCCc2cc(NS(=O)(=O)c3ccc(NC(C)=O)cc3)ccc21 17286993 KNFIIBMCXMNUDM-UHFFFAOYSA-N 451.570 2.938 0 40 JFAB CCN1CCN([C@@H](c2cc3cccc(C)c3[nH]c2=O)c2nnnn2Cc2ccc(F)cc2)CC1 19527979 ZBEWFLXYKDZBRJ-QHCPKHFHSA-N 461.545 2.737 0 40 JFAB COC(=O)c1cc(NC(=O)CN(c2ccc(OC)c(OC)c2)S(C)(=O)=O)ccc1Cl 19856197 WFGUHEAQBWGDCT-UHFFFAOYSA-N 456.904 2.549 0 40 JFAB C[C@H](C(=O)Nc1cccc(Br)c1)N1CCN(CC(=O)N2CCCCCC2)CC1 22929844 WTTDGIOQIQKEPR-QGZVFWFLSA-N 451.409 2.796 0 40 JFAB C[C@H]1Cc2cc(S(N)(=O)=O)ccc2N1CC(=O)N1CCN(Cc2cccc3ccccc23)CC1 23990177 VZXXWVRKJQHEDY-IBGZPJMESA-N 478.618 2.583 0 40 JFAB CCc1nn2c(=O)cc(COC(=O)C3CCN(C(=O)c4ccc(F)cc4F)CC3)nc2s1 24066320 ZVZOQWWLOBHDJP-UHFFFAOYSA-N 462.478 2.587 0 40 JFAB Cc1noc(C)c1CN1CCN(C(=O)c2cn(C)nc2-c2ccc3c(c2)OCCCO3)CC1 32931381 AMDSXGDCWCVABW-UHFFFAOYSA-N 451.527 2.811 0 40 JFAB CCOC(=O)Cc1ccc(NC(=O)N2CCC3(CC2)N=C(c2ccc(F)cc2)C(=O)N3)cc1 33267528 WDGMAGNCGRADSX-UHFFFAOYSA-N 452.486 2.874 0 40 JFAB CC(C)NC(=O)c1ccccc1NC(=O)[C@@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1 38854433 LKHHJZGGQVCFLR-SFHVURJKSA-N 451.932 2.644 0 40 JFAB O=C(c1nn(-c2ccccc2C(F)(F)F)cc1O)N1CCN(C(=O)N2CCCCC2)CC1 40040444 BALRGGGJAJBNAD-UHFFFAOYSA-N 451.449 2.960 0 40 JFAB O[C@@H](COCCOC12CC3CC(CC(C3)C1)C2)CN1CCN(Cc2cccc3c2OCO3)CC1 41689934 WYQUUWBQVLNDHZ-JRMGEIGVSA-N 472.626 2.896 0 40 JFAB COc1ccc(CNC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccccc32)cc1OC 44839750 PERZRSZGSQYXSZ-UHFFFAOYSA-N 473.529 2.740 0 40 JFAB C[C@H](NC(=O)CNC(=O)[C@@H]1c2ccccc2C(=O)N1Cc1ccccc1)c1ccc(-n2cncn2)cc1 48312599 DQABBWOYAFILQE-SIBVEZHUSA-N 494.555 2.958 0 40 JFAB CCOC(=O)c1s/c(=N\C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)n(C)c1C 100838435 JZUYMMLVBLQPEM-DQRAZIAOSA-N 465.597 2.878 0 40 JFAB O=C(O)CN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@H]1[C@H]3Sc2[nH]c(=O)sc2[C@H]1c1ccc(Cl)cc1 100902077 FXXPMNMDMFDBKP-VQUWHCFCSA-N 476.963 2.648 0 40 JFAB Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)NCC(=O)Nc3cccc(F)c3)CC2)cc1 101464776 IOEJDERFUIVQMF-HDICACEKSA-N 461.559 2.974 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1nnc(NC(=O)c2ccccc2C)s1 222676813 SYRURXJQERFJPE-UHFFFAOYSA-N 492.535 2.703 0 40 JFAB CS(=O)(=O)N(CCCC(=O)NCCCOC1CCCCC1)c1ccc2c(c1)OCCO2 224021336 SJLDBEOENUINOA-UHFFFAOYSA-N 454.589 2.860 0 40 JFAB CC(=O)c1cccc(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1 224094063 VXFBNPVIQLXCGY-IBGZPJMESA-N 487.622 2.845 0 40 JFAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 225004041 VHBMHJWXNHDJNO-RBUKOAKNSA-N 485.606 2.943 0 40 JFAB CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 225432168 YHLPPURWVDKDLF-WOJBJXKFSA-N 459.612 2.827 0 40 JFAB Cc1cc(=O)[nH]c(-c2cccc(NC(=O)CN(Cc3ccc(Cl)cc3)S(C)(=O)=O)c2)n1 226060709 RYZMQQHXVLAAAM-UHFFFAOYSA-N 460.943 2.799 0 40 JFAB COc1cccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1 260756069 DZCJXNBRGBBBRK-QGZVFWFLSA-N 493.601 2.932 0 40 JFAB COc1ccc(S(=O)(=O)N(CC(=O)NC[C@H]2COc3ccccc3O2)c2ccccc2OC)cc1 260899397 LAKDDFDLTSTNBQ-IBGZPJMESA-N 498.557 2.855 0 40 JFAB O=C(COc1ccc(N2C[C@@H](C(=O)NCCCn3ccnc3)CC2=O)cc1)Nc1ccc(F)cc1 408576403 GXLCCSFLPGEMKK-SFHVURJKSA-N 479.512 2.599 0 40 JFAB COC(=O)c1cc(NC(=O)CN(c2ccc(C(C)C)cc2)S(C)(=O)=O)cc(C(=O)OC)c1 408631002 YYHBDQGEGUMICI-UHFFFAOYSA-N 462.524 2.788 0 40 JFAB COc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)c(OC)c1 408655983 DXGYZZDWEMUKDL-WVZRZZCNSA-N 476.485 2.811 0 40 JFAB O=C(O)COc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1Br 409214463 XPUZYLRWTQCDHQ-OVCLIPMQSA-N 492.257 2.583 0 40 JFAB O=C1CCCN1CCCOc1cccc(CN2CC[C@H](O)[C@@](O)(COc3ccc(F)cc3)C2)c1 585281965 VSOBNNKUZLPEMM-AHWVRZQESA-N 472.557 2.594 0 40 JFAB Cc1ccc(F)cc1S(=O)(=O)N1CCC2(CC1)CC(C(=O)NCc1cccs1)=NO2 1491224 FMHWZDXNCFEMEO-UHFFFAOYSA-N 451.545 2.812 0 40 JFAB Cc1cc(S(=O)(=O)N(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)ccc1Br 3429447 AIKIPABLVHVIPM-UHFFFAOYSA-N 482.400 2.853 0 40 JFAB O=S(=O)(Nc1cc(S(=O)(=O)N2CCCC2)ccc1O)c1cccc(C(F)(F)F)c1 8778955 HJKODQFDCIVUEK-UHFFFAOYSA-N 450.460 2.996 0 40 JFAB NC(=O)C1CCN(C(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccc4c(c2)OCO4)N3)CC1 9435280 OWZFESWNDKGDOH-CXAGYDPISA-N 465.432 2.610 0 40 JFAB CCCCOc1ccc(/C=c2\sc3nc(=O)c(Cc4ccc(OC)cc4)nn3c2=O)cc1OC 9462099 TVRZOHLWVOBLBO-JCMHNJIXSA-N 479.558 2.846 0 40 JFAB Cc1c(NC(=O)[C@@H](C)OC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)c(=O)n(-c2ccccc2)n1C 9788131 LOFOFIVSYXLQFD-CQSZACIVSA-N 493.488 2.665 0 40 JFAB CN1C(=O)c2cccc3c(S(=O)(=O)Nc4cc(S(N)(=O)=O)ccc4Cl)ccc1c23 11691589 YVBCJGWSOWXCMU-UHFFFAOYSA-N 451.913 2.531 0 40 JFAB CN(CCNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)c1ccccc1 12611548 JHPXVYNQNDSFET-UHFFFAOYSA-N 473.595 2.501 0 40 JFAB CN(C)S(=O)(=O)c1ccc(OCCSc2nc(O)c3cnn(-c4ccccc4)c3n2)cc1 12820196 NKBQTCMYTVMDLM-UHFFFAOYSA-N 471.564 2.943 0 40 JFAB O=C(Cc1ccccc1Cl)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 13042193 FAPGQWBMRDOMAZ-UHFFFAOYSA-N 450.944 2.577 0 40 JFAB O=C(CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 13096757 MEHZLODINNWSSV-PMACEKPBSA-N 459.568 2.531 0 40 JFAB CC[C@@H](C(=O)NC(C)(C)CC)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(OC)cc1 13503029 HAAUTFLRQAKJAD-FQEVSTJZSA-N 479.599 2.679 0 40 JFAB COc1ccc(OC)c([C@@H](c2nnnn2C[C@H]2CCCO2)N2CCN(c3ccccc3F)CC2)c1 13504553 MSDWHBTYQJRGIL-DVECYGJZSA-N 482.560 2.920 0 40 JFAB COc1ccc(OCC(=O)Nc2sc3c(c2C(=O)N[C@H]2CCS(=O)(=O)C2)CC[C@@H](C)C3)cc1 13759194 GSPMGDOTLXDUEK-CABCVRRESA-N 492.619 2.816 0 40 JFAB COc1ccc(C(=O)OCc2cc(=O)n3ccccc3n2)cc1S(=O)(=O)N[C@@H]1CCCC[C@@H]1C 15754495 CLHMIYDWMCUBSY-QFBILLFUSA-N 485.562 2.917 0 40 JFAB Cc1cc(S(=O)(=O)N2CCOC23CCN(C(=O)COc2ccc(F)cc2)CC3)ccc1F 15780679 CHYIDGFGGZMVSJ-UHFFFAOYSA-N 466.506 2.692 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Oc3c(OC)cccc3OC)CC2)cc1OC 15933660 PTABPCTVFVOOMM-UHFFFAOYSA-N 465.524 2.727 0 40 JFAB O=C(NCCSCc1ccsc1)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 19079072 UAFALCYMXWBQOE-UHFFFAOYSA-N 483.666 2.702 0 40 JFAB COc1ccc(Cn2nnnc2[C@@H](c2cc3ccc(C)c(C)c3[nH]c2=O)N2CCN(C)CC2)cc1 19941506 OXHYMFFEQJDPHH-XMMPIXPASA-N 473.581 2.525 0 40 JFAB CCOC(=O)C1=C(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)NC(=O)N[C@H]1c1ccc(C)cc1 20560283 RBEAOMUQUAXASP-VWLOTQADSA-N 492.576 2.713 0 40 JFAB C[C@@]1(c2cc3ccccc3o2)NC(=O)N(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)C1=O 22928285 BMDVQZVQXQRLPO-VWLOTQADSA-N 462.506 2.704 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)NCCc3ccccc3)CC2)cc1C 23077459 QCYKCYZUFWKHED-UHFFFAOYSA-N 458.580 2.606 0 40 JFAB CN(c1ccccc1)S(=O)(=O)c1cc(C(=O)NCCCN2CCOCC2)ccc1Cl 25330301 FWWBRDRKIGNTTI-UHFFFAOYSA-N 451.976 2.617 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)[C@@H](C)N(c1ccc(C)cc1)S(C)(=O)=O 30856164 LWRLEMSSLADMBX-QGZVFWFLSA-N 495.623 2.581 0 40 JFAB C[C@H](OC(=O)[C@@H](C)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O)C(=O)N1CC(=O)Nc2ccccc21 32774421 MJYCCRITWSCDLO-MNOVXSKESA-N 490.299 2.895 0 40 JFAB COc1ccc(C(=O)O[C@H](C)C(=O)N2CCCc3ccccc32)cc1S(=O)(=O)NC(C)C 32860229 BPJSLRFFKDXEEW-MRXNPFEDSA-N 460.552 2.907 0 40 JFAB CCN1C(=O)C(=O)N(CC(=O)N2N=C3/C(=C\c4ccco4)CCC[C@H]3[C@@H]2c2ccco2)C1=O 33477476 LYTVDZFYWCCAOU-LQLROEFUSA-N 450.451 2.806 0 40 JFAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1NC[C@@H]1CCCO1)c1cccs1 40059939 QRYMXIRFVLLBBK-HNNXBMFYSA-N 451.570 2.612 0 40 JFAB O=C(CCn1c(=O)c2ccccc2n2c(=O)n(Cc3cccc(F)c3)nc12)NC1CCCCC1 48988729 FIUPWTDGQYGZMJ-UHFFFAOYSA-N 463.513 2.837 0 40 JFAB COC(=O)C1=C(CN2CCN(c3ccc(C)cc3)CC2)NC(=O)N[C@@H]1c1cccc(OC)c1 57414698 JBSRMRYJBNYGLX-HSZRJFAPSA-N 450.539 2.607 0 40 JFAB O=C(Cn1c(=O)n(-c2ccccc2F)c(=O)c2sccc21)Nc1ccc2c(c1)OCCO2 57490565 LJAVCDPXRYYIEN-UHFFFAOYSA-N 453.451 2.763 0 40 JFAB COCCn1nnnc1CN(Cc1ccc(F)cc1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O 57640429 AJQFYKZFJQCFNW-UHFFFAOYSA-N 482.516 2.520 0 40 JFAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccco1)Cc1nnnn1Cc1ccco1)OCO3 57643430 KHRAVDCGDOWMNM-UHFFFAOYSA-N 460.450 2.680 0 40 JFAB Cc1ccccc1NC1CCN(CC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)CC1 58175227 DBQRWQVFMOTDKU-UHFFFAOYSA-N 470.639 2.546 0 40 JFAB CCN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C(=O)OCc1cc(=O)oc2cc(NC(C)=O)ccc12 62422006 SNQZHMDOSAGDPV-AREMUKBSSA-N 489.484 2.794 0 40 JFAB CC[C@@H]1CCCCN1C(=O)Cn1c(=O)n(CC(=O)NC2CCCC2)c(=O)c2oc3ccccc3c21 72332016 XFKJZOPSTYBQAB-GOSISDBHSA-N 480.565 2.759 0 40 JFAB CC(C)OC(=O)CN1C(=O)S/C(=C/c2cc(Br)ccc2OCC(=O)O)C1=O 205706505 FHDBZNJWJFMTSU-AWNIVKPZSA-N 458.286 2.900 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 222904204 DHEKSJMBLZSROJ-MRXNPFEDSA-N 482.002 2.668 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 223979910 AHLXQEHABITXBR-INIZCTEOSA-N 482.002 2.668 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 224251474 ZGSUDWVFMJFKRG-QFIPXVFZSA-N 474.627 2.551 0 40 JFAB COc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1 224291318 NRVXNCGDMMOBFQ-SFHVURJKSA-N 493.601 2.790 0 40 JFAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)s2)cc1 224636781 YIWVCQGREGBHGT-UHFFFAOYSA-N 457.581 2.605 0 40 JFAB COc1ccc(OC[C@@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1 225494493 ZNXUDTMAJJCMHH-QGZVFWFLSA-N 462.568 2.688 0 40 JFAB Cc1ccc(CN(C(=O)CN(c2ccc(F)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1 225523611 GGTJEDDVRMIJKD-SFHVURJKSA-N 463.575 2.842 0 40 JFAB Cc1ccc(CN(C(=O)CN(c2ccc(F)c(F)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1 225527346 XIBOEUVAYNPWSU-KRWDZBQOSA-N 481.565 2.981 0 40 JFAB COc1ccc(CCCNC(=O)[C@@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1OC 225705387 STROATQFYWFMRO-CQSZACIVSA-N 456.511 2.886 0 40 JFAB COCCNC(=S)Nc1nc(Sc2ncccn2)cc(N2CCc3ccccc3C2)n1 225898915 BWFMAFRYGYTVJM-UHFFFAOYSA-N 453.597 2.913 0 40 JFAB Cc1cc(=O)[nH]c(-c2cccc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4ccccc4)C3)c2)n1 226088246 XMDRTVLSUVPDKL-SFHVURJKSA-N 452.536 2.785 0 40 JFAB CC(C)C[C@H](C(=O)O[C@H](C)C(=O)Nc1ccc2c(c1)OCCO2)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O 248263990 NMJJOECAJJFSQG-NXWXRZEISA-N 470.522 2.694 0 40 JFAB C[C@H]1Cc2ccccc2N1CCCNC(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O 260772766 WJXUCFZVBQXEOZ-IBGZPJMESA-N 487.622 2.962 0 40 JFAB C[C@@H](C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O 260917445 DIBHRAZDPOQAFZ-KGLIPLIRSA-N 458.989 2.775 0 40 JFAB O=C(NC1CCCC1)N1CC[C@@H](NCc2ccccc2)[C@]2(CC(C(=O)N3CCCC3)=NO2)C1 306135538 OUFZGYUGCHMWQM-RDGATRHJSA-N 453.587 2.640 0 40 JFAB CCOc1ccc(S(=O)(=O)NCCN2CCOCC2)cc1NC(=O)c1ccc(Cl)cc1 408588901 DAQQQOSZJNLQKP-UHFFFAOYSA-N 467.975 2.602 0 40 JFAB COc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)c2)c(OC)c1 408667491 UERFVWICRWMMID-OALUTQOASA-N 464.474 2.955 0 40 JFAB CC(C)n1nccc1C(=O)N1CCCCNC(=O)c2cc(Cl)ccc2OC[C@@H](C)NC(=O)C1 643558836 GJATWAQLMACDMA-MRXNPFEDSA-N 475.977 2.667 0 40 JFAB CC1=C(C)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@]23C(=O)C[C@H](O)[C@H](O)C[C@H](C)CC=C[C@H]3[C@@H]1O 1534679533 XJDXKIUXELETKN-XKWHQVOZSA-N 492.616 2.806 0 40 JFAB CSCC[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)C(=O)NCc1ccco1 4325611 OMBXSRBERFPNIF-NRFANRHFSA-N 493.651 2.543 0 40 JFAB COc1ccc(CN(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCCC(C)C)c2ccco2)cc1 6134582 CKLHCENJYQSCKA-FQEVSTJZSA-N 499.593 2.972 0 40 JFAB Cc1ccccc1NC(=O)Cc1nnc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)n1C 6444078 RJIUHPRCSJCINW-UHFFFAOYSA-N 480.594 2.872 0 40 JFAB CC[C@H](C(=O)NC(C)(C)C)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1ccc(OC)cc1 6632172 ZLRPVZDJUANOTP-GOSISDBHSA-N 454.531 2.977 0 40 JFAB O=C1CN(C(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)C2(CCCCC2)C(=O)N1 8749108 NMAQHUCUEMXZHN-UHFFFAOYSA-N 457.531 2.699 0 40 JFAB CC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(CCCOc1ccc(C)cc1)c1ccccc12 8843697 JDIAOENUEQFKEK-HSZRJFAPSA-N 452.536 2.966 0 40 JFAB CCOC(=O)c1c(C)n(S(=O)(=O)CC)c2ccc(N(C(=O)C(C)C)S(=O)(=O)CC)cc12 8870454 LZXWWYHDIAXKHB-UHFFFAOYSA-N 472.585 2.663 0 40 JFAB CCCCN1C(=O)[C@]2(c3ccccc31)c1c(oc3ccccc3c1=O)C(=O)N2[C@H]1CCS(=O)(=O)C1 8917254 FIVSLMYVHJSQJQ-QMTYFTJSSA-N 492.553 2.826 0 40 JFAB COc1ccccc1OCC(=O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 8988248 TXWGSHPSXXIWOW-UHFFFAOYSA-N 458.458 2.626 0 40 JFAB CCCn1c(NC(=O)Cc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)nc2ccccc21 9126701 KLYNNXMDBBBCAC-UHFFFAOYSA-N 472.567 2.657 0 40 JFAB CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(SCC(=O)Nc3ccccc3)s2)cc1 9364089 ZKIIMSCFSSYEDN-UHFFFAOYSA-N 477.593 2.772 0 40 JFAB COc1ccc(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c(OC)c1 9467002 IECYANGWJXLLDM-UHFFFAOYSA-N 489.594 2.506 0 40 JFAB Cc1ccc(NC(=O)CN(C)C(=O)COC(=O)[C@@H](NC(=O)c2ccccc2F)C(C)C)cc1 9491913 PALQWRHBRJIVTD-QFIPXVFZSA-N 457.502 2.529 0 40 JFAB CN(C)S(=O)(=O)c1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)c1 9509793 IFHHXZAIOVLQSZ-UHFFFAOYSA-N 485.587 2.941 0 40 JFAB CCN1CCN(c2ccc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(F)cc3)cc2)CC1 9739565 FQVAQJMJEGUWFA-QFIPXVFZSA-N 460.575 2.759 0 40 JFAB Cc1cc(=O)c(C(=O)NCc2ccc(N3CCOCC3)nc2)nn1-c1cccc(C(F)(F)F)c1 11153204 HLRZVQWOMMLEQS-UHFFFAOYSA-N 473.455 2.721 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCC3(c4ccccc4)CC3)CC2)cc1OC 11750182 USWFXRHJOIKFDY-UHFFFAOYSA-N 458.580 2.953 0 40 JFAB CCC(C)(C)NC(=O)[C@@H](c1ccc(O)cc1)N(CCOC)C(=O)Cn1nnc2ccccc21 13032232 MJYKLQWRWLIWOK-JOCHJYFZSA-N 453.543 2.658 0 40 JFAB CC(C)Cn1c(SCC(=O)N2c3ccccc3NC(=O)C[C@H]2C)nnc1N1CCOCC1 13164380 UQGKKLFQISKWGG-MRXNPFEDSA-N 458.588 2.627 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2nn(-c3ccccc3F)c(C)cc2=O)c1 15586105 HQOYCTCAGPFRFB-UHFFFAOYSA-N 488.541 2.971 0 40 JFAB COc1ccccc1N1CCN(C(=O)c2ccc(N3C(=O)[C@H](C)CS3(=O)=O)cc2Cl)CC1 15858364 UVUOBOLYOAJPRL-OAHLLOKOSA-N 477.970 2.624 0 40 JFAB CC[C@@H](C)[C@@H](NC(=O)CNC(=O)COc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1)C(=O)O 15956474 BIYYZNIZFCDEJA-PUAOIOHZSA-N 494.544 2.803 0 40 JFAB biogenic O=S(=O)(c1ccccc1)[C@@H]1[C@@H](S(=O)(=O)c2ccccc2)[C@]2(CO[C@@H]3CCCCO3)C=C[C@H]1O2 16490990 OFBFJNHQORNRNK-GNADVCDUSA-N 490.599 2.922 0 40 JFAB CCCN(CC(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1)CC(=O)Nc1ccc(F)c(F)c1F 16590091 GOCZIERCIBBCRV-UHFFFAOYSA-N 495.454 2.966 0 40 JFAB CC1CCC2(CC1)NC(=O)N(NC(=O)c1ccc3c(=O)n4c(nc3c1)CCCCCC4)C2=O 18038653 KMPMNZJSEBTVKI-UHFFFAOYSA-N 451.527 2.659 0 40 JFAB Cc1ccc2cc([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4ccccc4)CC3)c(=O)[nH]c2c1 19222009 UJECIYMPNYDGDP-RDGATRHJSA-N 485.592 2.914 0 40 JFAB CC(C)(C)N1C(=O)[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O 20566795 RBNLYMOUHXHXMX-UAKAABGRSA-N 498.377 2.916 0 40 JFAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccccc3OC)CC2)N[C@@H]1c1cccc(Cl)c1 20801732 ADNOSCDUMCWCOZ-NHCUHLMSSA-N 470.957 2.877 0 40 JFAB O=C(c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1)N1CCN(Cc2cccs2)CC1 21601417 ZXAYQPRFPTVSHQ-UHFFFAOYSA-N 499.614 2.913 0 40 JFAB COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(Cl)c(N2CCCC2=O)c1 24134734 SROPKAJXDIUWGL-UHFFFAOYSA-N 454.914 2.992 0 40 JFAB COc1ccc([C@@H](CNC(=O)C2CCN(c3ccc(Cl)nn3)CC2)N2CCOCC2)cc1 30522206 FNBQKEFMZNXAGL-HXUWFJFHSA-N 459.978 2.545 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)Nc3cccc4cn[nH]c34)CC2=O)cc1 30801940 UWKTYCJHMRDGBA-MRXNPFEDSA-N 455.540 2.585 0 40 JFAB CN1CCc2c(c(N3CCOCC3)nc3sc(C(=O)NCCc4ccccc4)c(N)c23)C1 31811265 BRYHAXHNNZIQQA-UHFFFAOYSA-N 451.596 2.676 0 40 JFAB COC(=O)c1ccc(CN2C(=O)N/C(=C/c3cc(Cl)cc(OC)c3O[C@@H](C)C(=O)OC)C2=O)o1 33783242 PVUYRIZWUJOZHL-UXYFDLPDSA-N 492.868 2.761 0 40 JFAB COc1cccc(-n2ccn3c(SCC(=O)Nc4ccc(OC)c(OC)c4)nnc3c2=O)c1 46047572 RTVZTWHFEMQQRP-UHFFFAOYSA-N 467.507 2.637 0 40 JFAB CC(C)[C@@H](NC(=O)CN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O)c1ccc2c(c1)OCCO2 62580859 IVVRIMIZTOGNBL-HYBUGGRVSA-N 476.533 2.916 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O 102958048 ZQXGYJQIBJNXFO-OALUTQOASA-N 491.610 2.764 0 40 JFAB CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 224071403 ITHVGLYQDWMZMV-LJQANCHMSA-N 459.612 2.611 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C 224381992 FWVHTVQAURRIIA-NRFANRHFSA-N 496.580 2.521 0 40 JFAB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)cc1OC 225181482 SZJANBLCMURMDQ-UHFFFAOYSA-N 479.580 2.920 0 40 JFAB O=C1[C@@H]2C[C@@H](O)CN2C2(CN(Cc3ccc(C(F)(F)F)cc3)C2)C(=O)N1Cc1ccccc1Cl 225392506 QAXCWKWUSUYHOI-QUCCMNQESA-N 493.913 2.917 0 40 JFAB biogenic,in-vitro Cc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O 260723756 HKYLLKFQQXAUBY-HXUWFJFHSA-N 459.612 2.745 0 40 JFAB CN(c1ccc(CC(=O)N2C[C@H](C(=O)NCc3ccccc3)Oc3ccccc32)cc1)S(C)(=O)=O 260833563 ZAGGJYJAANQYDU-XMMPIXPASA-N 493.585 2.736 0 40 JFAB CCOC(=O)N1CCN(S(=O)(=O)c2ccc(OC)c(NC(=O)c3ccccc3C)c2)CC1 408556180 CMILKIMKWXSWSY-UHFFFAOYSA-N 461.540 2.719 0 40 JFAB Cc1c(Br)ccc(NC(=O)COC(=O)CN2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1C 408655111 HIPPPCDUYXAZIK-BIPCEHGGSA-N 463.328 2.579 0 40 JFAB COc1ccccc1Oc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cc(C)on3)CC2=O)cc1 408665948 RVRRRSASBJUACY-MRXNPFEDSA-N 465.462 3.319 0 40 JFAB O=C(Cc1ccc(Cl)cc1)N1CCN(C(=O)NCc2nnc3ccc(C(F)(F)F)cn23)CC1 514579956 PYHGQKXQBIDKRH-UHFFFAOYSA-N 480.878 2.998 0 40 JFAB CCN(CC)CCCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(Cl)c(Cl)c1 575424818 OAFSWIKXGMHTOO-CQSZACIVSA-N 457.445 2.903 0 40 JFAB CC(C)CC(=O)NC[C@H]1CCCc2nc3c(c(=O)n21)CN(C(=O)Cc1cccc(F)c1)CC3 585110060 CMACSOYUSNWWQZ-LJQANCHMSA-N 454.546 2.550 0 40 JFAB CC(=O)N1CCCN(C)CCN(C(=O)c2cc(C)nc(N3CCCC3)n2)Cc2ccccc21 643554335 QIDIIUGRLUGAKS-UHFFFAOYSA-N 450.587 2.716 0 40 JFAB CC(C)N1CC(=O)N2CC[C@@H](CC(=O)NCCN3CCCC3)[C@@H](C=CCOc3ccccc3C1)C2 958317758 KPMJOYAIKICDLL-ZEQRLZLVSA-N 482.669 2.912 0 40 JFAB CCOC(=O)Cn1nnnc1CN(Cc1ccccc1)Cc1cc2cc(OCC)ccc2[nH]c1=O 928105 YQIIOJLENRYYJE-UHFFFAOYSA-N 476.537 2.679 0 40 JFAB COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc(=O)c4ccccc4o3)cc2)nc(OC)n1 1770474 RZSWTAVGIOOIRW-UHFFFAOYSA-N 482.474 2.653 0 40 JFAB O=C(O)CN1C(=O)[C@H]2[C@H](C1=O)C1(Br)c3ccccc3C2(Br)c2ccccc21 4157493 PLZFXMBGFOLMTF-JZFKGDSASA-N 491.135 2.976 0 40 JFAB O=C(O)CC1(CC(=O)N[C@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5ccccc5)n4)CO[C@H]23)CCCC1 5413925 WUXFGZTVFMQZLS-BZRIBIQUSA-N 466.538 2.632 0 40 JFAB biogenic,in-vitro CC(C)(C)NC(=O)[C@H]1N(c2cccnc2)C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3)[C@]3(C)C=C[C@]12O3 6545942 CXXRAQWRKZUDLF-PRRCRQMASA-N 460.534 2.680 0 40 JFAB COc1ccc(NC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)cc1 8952380 VKBUBUANVIVLAL-UHFFFAOYSA-N 460.293 2.705 0 40 JFAB COc1ccc(CCNC(=O)CN2C(=O)N[C@](C)(c3cccc4ccccc34)C2=O)cc1OC 9125025 MVRWKXDMOUIFIB-AREMUKBSSA-N 461.518 2.983 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1 9288641 JYWWTKASMKEKJX-CQSZACIVSA-N 471.926 2.922 0 40 JFAB O=S(=O)(NCc1ccccn1)c1cccc2c(S(=O)(=O)NCc3ccccn3)cccc12 9293349 QIBACOBDMMAWTB-UHFFFAOYSA-N 468.560 2.587 0 40 JFAB CCOc1c(CC)cnc2c1c(=O)n(CC(=O)Nc1ccc(OC(F)(F)F)cc1)c(=O)n2C 9571744 MPSWYHVBSFNWOJ-UHFFFAOYSA-N 466.416 2.594 0 40 JFAB O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(OCc2cscn2)cc1 9619235 UZMPEOGAUITIKE-UHFFFAOYSA-N 459.549 2.995 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 9834890 IIUIKRUQDXBQQV-KRWDZBQOSA-N 485.562 2.624 0 40 JFAB COc1cccc(CCC(=O)Nc2ccc(S(=O)(=O)N(C)C3CCN(C)CC3)cc2)c1OC 9882393 DHZQIEUAPPJXGJ-UHFFFAOYSA-N 475.611 2.990 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)c3ccc4c(c3)NC(=O)[C@H](C)S4)CC2)cc1 9884970 NANBXHBIGHAXRW-INIZCTEOSA-N 459.593 2.965 0 40 JFAB CCCN(CCC)C(=O)CSC(Nc1ccc(F)cc1)=C1C(=O)N(C)C(=O)N(C)C1=O 9974342 CLCFISYPHMIXEO-UHFFFAOYSA-N 450.536 2.881 0 40 JFAB CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)Nc3ccnn3C(C)C)CC2)c1 10263100 HXGAGPBKPBSTHM-KRWDZBQOSA-N 490.582 2.638 0 40 JFAB COc1cc(OC)c(C2=CCN(C(=O)CCc3c(C)nc4c(C(N)=O)ncn4c3C)CC2)c(OC)c1 10889219 GSIHSFSBTLZWOL-UHFFFAOYSA-N 493.564 2.719 0 40 JFAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)NC[C@@H]3CCCO3)c12 11696210 ZIXBSQXNENEISS-GJZGRUSLSA-N 460.581 2.737 0 40 JFAB Cc1ccc2cc(CCNC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)c(=O)[nH]c2c1C 11726484 WJFISTBVWHBOQV-UHFFFAOYSA-N 453.564 2.902 0 40 JFAB Cc1cc(O)c(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)[nH]n2)cc1C 12468461 HEAATTRSDRGCPD-UHFFFAOYSA-N 456.524 2.672 0 40 JFAB COc1ccc(NC(=O)c2ccc(COC(=O)c3cc(S(N)(=O)=O)ccc3OC)cc2)cc1 12475798 NHZQGVYDSGLNGI-UHFFFAOYSA-N 470.503 2.961 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1CCC(Cc2ccccc2)CC1 12555285 DJJIGLYZINABGX-UHFFFAOYSA-N 471.623 2.909 0 40 JFAB CCCNC(=O)Cn1c(=O)/c(=C\c2ccccn2)s/c1=C\C(=O)c1ccc(C(C)(C)C)cc1 12763949 KMWPNDVKEFFDSR-FQQDEDBRSA-N 463.603 2.621 0 40 JFAB CCOC(=O)C1=C(C)N([C@H]2CCS(=O)(=O)C2)C(=O)N[C@H]1c1ccc(Br)cc1 12818121 ZKKAALGBIZHNEV-HOCLYGCPSA-N 457.346 2.540 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)C[C@@H]3c4ccccc4C=CN3C(C)=O)CC2)cc1 12818749 HVQYFDPFPGGONX-XMMPIXPASA-N 483.590 2.882 0 40 JFAB NS(=O)(=O)c1ccc(CCNC(=O)COc2ccc(C(=O)c3ccc(Cl)cc3)cc2)cc1 13150112 VXCFSZOWIPRPBA-UHFFFAOYSA-N 472.950 2.956 0 40 JFAB CC(=O)Oc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3[C@@H]3C=CC=NN32)cc1 18022672 GZBMHJWVHBUUCC-XSDIEEQYSA-N 463.877 2.862 0 40 JFAB CCOc1cc(NC(=S)NCCCN2CCOCC2)c(OCC)cc1NC(=O)C1CC1 19823175 NNGZJPDDONYZHN-UHFFFAOYSA-N 450.605 2.841 0 40 JFAB Cc1cc2cc(CN(CCN3CCOCC3)C(=S)NC[C@H]3CCCO3)c(=O)[nH]c2cc1Cl 19823352 PPIKDWGRNRXFOW-LJQANCHMSA-N 479.046 2.678 0 40 JFAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCc1nnc(-c2ccccc2)o1 21763207 GTVPLFWUMORARE-UHFFFAOYSA-N 455.467 2.673 0 40 JFAB O=C(CN1CCN(Cc2ccc3c(c2)CCO3)CC1)Nc1cc(Cl)ccc1-n1cncn1 22788459 BQCDCIPKXCLSMX-UHFFFAOYSA-N 452.946 2.612 0 40 JFAB Cc1ccc(-c2c(C)sc3nc(CN4CCN([C@H]5CCS(=O)(=O)C5)CC4)[nH]c(=O)c23)cc1 22933478 JMIBBDIIXPOEGW-SFHVURJKSA-N 472.636 2.573 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4ccccc4F)CC3)CC2)cc1 23694752 POKZJIQGIDMTDN-UHFFFAOYSA-N 475.586 2.974 0 40 JFAB O=C(c1ccc(Cl)c(S(=O)(=O)NC[C@@H]2CCCO2)c1)N1CCN(Cc2ccccc2)CC1 23866255 FDAORMJJEWYXKN-FQEVSTJZSA-N 478.014 2.755 0 40 JFAB CNS(=O)(=O)Cc1ccc(CNC(=O)CCc2c(C)nc3c4ccccc4nn3c2C)cc1 24871929 SKVRYKGQUORAFQ-UHFFFAOYSA-N 465.579 2.798 0 40 JFAB C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)N1CCCN(C)c3nc4ccccc4nc31)C2=O 26366383 LUUATYGEMIBQIB-PUAOIOHZSA-N 464.570 2.940 0 40 JFAB CC[C@@H](Oc1ccc(F)cc1)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OC 30852112 VBJWHGWFSLUTHZ-LJQANCHMSA-N 452.504 2.651 0 40 JFAB C[C@@H](C(=O)N(C)Cc1cccc(F)c1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 32738490 JPHYHMRUGXHYHG-AWEZNQCLSA-N 459.996 2.894 0 40 JFAB O=C(CCc1nc2ccccc2c(=O)[nH]1)NCc1nnc2c(Cl)cc(C(F)(F)F)cn12 32830634 DBVIDQGHACEFNO-UHFFFAOYSA-N 450.808 2.887 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)N(C)[C@H](C)c3cccnc3)CC2=O)cc1 40150145 VSELLAIMYQFTMH-MJGOQNOKSA-N 458.584 2.685 0 40 JFAB COC(=O)[C@H]1Cc2ccccc2CN1CC(=O)Nc1cccc(I)c1 48272589 IUYSDRXCGCKRNM-QGZVFWFLSA-N 450.276 2.830 0 40 JFAB Cc1cccc(NC(=O)CCNC(=O)c2ccc(S(=O)(=O)NCCc3cccs3)cc2)n1 48303360 PLSRFJXOWJRTQV-UHFFFAOYSA-N 472.592 2.731 0 40 JFAB Cn1cc(C(=O)NCCc2ccccc2)c(S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)n1 49400561 RXCXTIFCLACDKR-UHFFFAOYSA-N 488.013 2.557 0 40 JFAB COc1ccccc1CNC(=O)C(=O)NC[C@@H](c1ccco1)N1CCN(c2ccc(F)cc2)CC1 56945602 ASSQWZYPNDKZCN-QFIPXVFZSA-N 480.540 2.723 0 40 JFAB O=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2nnn3c2CO[C@H](c2ccccc2)C3)CC1 97137485 BRKIJTUZOWKYOQ-FQEVSTJZSA-N 451.914 2.801 0 40 JFAB CCOc1ccc(-c2noc(CN3N=N[C@@H]4C(=O)N(c5ccc(OC)cc5)C(=O)[C@H]43)n2)cc1OC 101275137 JNTXIFAMFZJZFZ-PMACEKPBSA-N 478.465 2.646 0 40 JFAB Cc1ccc(NC(=O)CCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1S(=O)(=O)N1CCCCCC1 103049220 ZMBSAFWBGINAJL-WOJBJXKFSA-N 473.595 2.840 0 40 JFAB COc1ccc(N2C(=O)[C@@H]3[C@H](Cc4ccc(O)cc4)N[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1 104841716 PWTFGVIMUBDNDD-NBCVKUGOSA-N 469.497 2.569 0 40 JFAB CC(C)C[C@@H](C(=O)O)N1C(=O)[C@H]2[C@@H]3C[C@@H]([C@H]2C1=O)[C@H]1Sc2[nH]c(=O)sc2[C@H](c2cccnc2)[C@H]31 169683075 BDHMULYMCDXLER-VQFPWOKFSA-N 499.614 2.804 0 40 JFAB C[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 223108630 DFDOMINNQLLWBM-GOSISDBHSA-N 477.602 2.966 0 40 JFAB COCCn1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)c1C 223181031 HYGNQCNXGZWWCY-PKTZIBPZSA-N 457.644 2.841 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NCC(C)C)cc1 225689297 NWFSQVGRHAOXMI-IBGZPJMESA-N 477.602 2.944 0 40 JFAB COc1cccc(C(=O)N2C[C@H](O)[C@@H](N3CCc4ccccc4C3)C2)c1OCc1ccccn1 257223834 DZCDXPJYJYXAPV-ZEQRLZLVSA-N 459.546 2.913 0 40 JFAB CN1CCN(C(=O)c2ccnc(-c3cncnc3)c2)C[C@H]1C(=O)Nc1cccc(N2CCCC2)c1 257340373 ZFTAUTKDODBVEL-DEOSSOPVSA-N 471.565 2.534 0 40 JFAB COc1ccc(OC)c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(OC)ccc3OC)C2)c1 408562401 ZNIFYZAJLIAXJI-OAHLLOKOSA-N 464.540 2.760 0 40 JFAB O=C(Oc1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1)[C@@H]1CC(=O)N(Cc2ccccc2)C1 408645046 UGWGQSGCNMOFCP-NVYVXJCQSA-N 456.498 2.952 0 40 JFAB CCn1nc(-c2ccccc2)cc1C(=O)N1CCC2(CCCCOCCNC(=O)[C@H](C)NC2=O)CC1 643564086 FVUCQDIZNMYOLP-FQEVSTJZSA-N 495.624 2.614 0 40 JFAB Cc1ccccc1NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 835573 HEKYDVPQCYJGGM-HSZRJFAPSA-N 499.614 2.698 0 40 JFAB CCOC(=O)c1ccc(N2NC(=O)/C(=C\c3cccc(I)c3)C2=O)cc1 1192134 DWJFQPXWSJSDHV-LFIBNONCSA-N 462.243 2.929 0 40 JFAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(C(N)=O)cc2)c1 2630000 IRRKDKMXSDBJMM-INIZCTEOSA-N 493.541 2.721 0 40 JFAB COc1ccc(NC(=O)C[C@H]2C(=O)N(C)C(=S)N2Cc2ccc(N3CCCC3=O)cc2)cc1 2729281 PGGOHHGPROCWEH-FQEVSTJZSA-N 466.563 2.778 0 40 JFAB NC(=O)c1cc(NC(=O)COC(=O)c2ccccc2C(=O)c2ccc(Cl)cc2)cc(C(N)=O)c1 3447603 WHDMNDIHXQFXLK-UHFFFAOYSA-N 479.876 2.564 0 40 JFAB CCC[C@@H](C(=O)NC(C)(C)C)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(OC)c(OC)c1 6500960 ASKVFINENBGVCB-ZDUSSCGKSA-N 477.587 2.572 0 40 JFAB CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](CC)C(=O)NC2CCCC2)cc1 6631778 PPMQHGFZEOFKCK-INIZCTEOSA-N 459.572 2.707 0 40 JFAB C[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1)C(=O)NCc1cccc(Cl)c1 9304753 SROUCEHXEIUGHF-FUHWJXTLSA-N 463.987 2.562 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1N 9403399 SRASNWYVTSSVDS-UHFFFAOYSA-N 481.003 2.602 0 40 JFAB COc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)N3CCCc4ccccc43)c2=O)cc1 9660577 GVSNXGFLAUSOSH-UHFFFAOYSA-N 456.502 2.595 0 40 JFAB C[C@@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 9749047 OZMCQJGCTYIYQI-ZDUSSCGKSA-N 484.578 2.742 0 40 JFAB COCCN(Cc1nnc(-c2cccs2)o1)C(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1 9822016 MOLZNHBDNAFKLZ-UHFFFAOYSA-N 490.607 2.874 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(c4ccc(F)cc4)CC3)C2)cc1C 9974582 OVACXJLJLVMSNO-IBGZPJMESA-N 475.586 2.892 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)c2ccc(Br)cc2F)CC1 10097077 CWVDTGSJASSDQS-UHFFFAOYSA-N 460.325 2.730 0 40 JFAB NC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)cc1 10128725 MJVBKMOEKNFOQW-FQEVSTJZSA-N 457.939 2.967 0 40 JFAB COc1ccc(S(=O)(=O)NCCCN2C[C@@H](C)C[C@H](C)C2)cc1C(=O)N1CCCCC1 10544085 XZQJHWAMDKCWIR-OALUTQOASA-N 451.633 2.968 0 40 JFAB Cc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)NC1CCN(CC(=O)Nc2ccccc2)CC1 11526346 WDHDGUJFMQXGKN-UHFFFAOYSA-N 459.550 2.891 0 40 JFAB Cc1cc(C)c2c(=O)n(Cc3cc(=O)n4cc(Cl)ccc4n3)c(=O)n(-c3ccccc3)c2n1 12446391 QEDRFFACMAEMAU-UHFFFAOYSA-N 459.893 2.874 0 40 JFAB CCS(=O)(=O)N1CCc2cc(C(=O)COC(=O)c3cncn3-c3ccc(F)cc3)ccc21 12560436 PQKGDNSIGRIYRW-UHFFFAOYSA-N 457.483 2.763 0 40 JFAB CCn1c(Cn2nnc(-c3ccccc3)n2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 12576404 QFCREUPPXNEADL-UHFFFAOYSA-N 451.556 2.933 0 40 JFAB COc1ccc(NC(=O)Cc2cc(Cl)c3c(c2)OCCCO3)cc1S(=O)(=O)N1CCOCC1 12806938 LTRXCDPXNJUCTE-UHFFFAOYSA-N 496.969 2.712 0 40 JFAB O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)Nc1ccc(Cl)c(C(F)(F)F)c1 12974680 MOYPGBMGYKFOPJ-UHFFFAOYSA-N 463.865 2.944 0 40 JFAB O=C(CN1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1)N1CCCc2ccccc21 13117643 BGYWENNTNWHTTK-UHFFFAOYSA-N 463.969 2.987 0 40 JFAB Cc1cc(NC(=O)CCC(=O)N(Cc2ccco2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccncc2)no1 13150868 QQQMLAFGEUIECA-YADARESESA-N 495.536 2.755 0 40 JFAB COCCN(C(=O)CCC(=O)Nc1cc(C)on1)[C@H](C(=O)NC1CCCC1)c1cccc(OC)c1 13505748 BCDNOEWRIOKWDT-DEOSSOPVSA-N 486.569 2.985 0 40 JFAB COc1ccc(CCNC(=O)Cn2c3ccc(F)cc3c3nc4n(c(=O)c32)CCS4)cc1OC 13591922 CQRYEAYRNSCEPA-UHFFFAOYSA-N 482.537 2.972 0 40 JFAB C[C@@H](c1ccccc1)N1C[C@H](C(=O)N2CCN(CC(=O)Nc3cccc(F)c3)CC2)CC1=O 14083704 PTSLGKNXZPDBAS-AZUAARDMSA-N 452.530 2.518 0 40 JFAB CCN(CC)C(=O)c1ccccc1NC(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC 14398220 UHICZEDHKLGQBQ-UHFFFAOYSA-N 461.540 2.692 0 40 JFAB COCCCN(C(=O)c1nc(-c2ccccc2)oc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 14509096 YPJHSKDQINPANO-UHFFFAOYSA-N 489.532 2.814 0 40 JFAB Cc1nn(-c2ccccc2)c(C)c1CN[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 15505292 DEWVVAMZVGWVEO-IBGZPJMESA-N 497.621 2.627 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCn3c(=O)oc4cc(Cl)ccc43)CC2)s1 16146745 QYOFUQYRBWGSJA-UHFFFAOYSA-N 469.972 2.541 0 40 JFAB Cc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)OCC(=O)c1cc(C)n([C@@H]2CCS(=O)(=O)C2)c1C 16547072 MFMWOXWWFHWIQJ-HXUWFJFHSA-N 497.573 2.876 0 40 JFAB CN(C)[C@@H](CNC(=O)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1)c1ccccc1 16599992 HVUNVLODLMSZJZ-QFIPXVFZSA-N 481.574 2.927 0 40 JFAB Cc1nc2ncnn2c(C)c1CCC(=O)N(C)CC(=O)Nc1ccc(OC(F)(F)F)cc1 16680273 CGYPSXYMNDIGNT-UHFFFAOYSA-N 450.421 2.669 0 40 JFAB CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)sc2c1CCC2 17247174 QKQUDECELMXPDZ-KBPBESRZSA-N 477.608 2.647 0 40 JFAB Cc1ccc2c(COC(=O)CCCNS(=O)(=O)c3cccc4nsnc34)cc(=O)oc2c1 19077192 DJHXELWGHAJJLQ-UHFFFAOYSA-N 473.532 2.908 0 40 JFAB N=C1NC(Nc2ccc(C(=O)O)cc2)=N[C@H](c2coc3ccc(Br)cc3c2=O)N1 19330220 KMKWSNUUVVMMPW-MRXNPFEDSA-N 456.256 2.848 0 40 JFAB Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccc4c(c3)N(C(=O)c3cccnc3)CCC4)ccc21 19819231 FRARRJDICOHRCD-UHFFFAOYSA-N 464.503 2.920 0 40 JFAB Fc1ccc(-c2nnc(SCc3nnnn3-c3ccccc3)n2CCN2CCOCC2)cc1 23983563 SPQKFPCNTCKDJC-UHFFFAOYSA-N 466.546 2.684 0 40 JFAB CCCCn1c(=O)n(C[C@@H](O)COc2ccc(C(C)(C)C)cc2)c(=O)c2c1nc(CO)n2CCC 25058975 JQVCYGZVWAZTPL-LJQANCHMSA-N 486.613 2.800 0 40 JFAB CCOC(=O)C1=C(COC(=O)c2ccccc2C(=O)N(C)C2CCCCC2)NC(=O)N[C@H]1C 32957370 MGFYTNKZWLSWCX-HNNXBMFYSA-N 457.527 2.767 0 40 JFAB CC(C)CCN1C(=O)[C@H]2[C@@H](C(=O)NC3CCCCC3)[C@@]3(C)C=C[C@@]2(O3)[C@@H]1C(=O)NC(C)(C)C 33939837 OUEYSXIPPYPTFG-SIBACELJSA-N 459.631 2.937 0 40 JFAB NC(=O)[C@H]1Cc2ccccc2CN1CC(=O)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2 35296337 OGGQSMDQTJSTJP-OAQYLSRUSA-N 472.501 2.518 0 40 JFAB COC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2N1C(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1 36393729 NLYNCULRKPQSJD-NEWSRXKRSA-N 452.548 2.559 0 40 JFAB COc1ccc([C@H]2CCCN2CC(=O)NN2C(=O)N[C@](C)(CCc3ccccc3)C2=O)cc1 36437923 AKAKWSWTQSFPHA-PXDATVDWSA-N 450.539 2.807 0 40 JFAB CN(C)[C@H](CNC(=O)c1ccccc1NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1)c1ccccc1 39987642 BTYWJNAFAYVRQW-JOCHJYFZSA-N 479.562 2.690 0 40 JFAB CN(Cc1nc2ccccc2n1C(F)F)C(=O)CN1C(=O)N[C@]2(CCc3ccccc32)C1=O 40052442 FAWNWZUGHLQJFX-QHCPKHFHSA-N 453.449 2.783 0 40 JFAB COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)c1ccc(CS(=O)(=O)N2CCCC2)cc1 44903134 ZLGCVIHKMBMPNS-UHFFFAOYSA-N 495.623 2.560 0 40 JFAB C[C@@]1(c2ccc(Cl)cc2Cl)NC(=O)N(C[C@@H](O)CN2CCN(c3ccccc3)CC2)C1=O 69926264 LQSYETGWEYBFAU-MBSDFSHPSA-N 477.392 2.944 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 222798137 UWJIUHXNFVQACC-GOSISDBHSA-N 483.590 2.778 0 40 JFAB CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 222891478 YGUDTRMNNSXPHZ-QGZVFWFLSA-N 466.003 2.620 0 40 JFAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223032894 JPYQFQYWRPEFNR-ILWGZMRPSA-N 453.583 2.970 0 40 JFAB COc1cc(NS(=O)(=O)c2ccc(OC)c(N3C(=O)CCC3=O)c2)c(OC)cc1Cl 224226931 FGWDAJFVNKYQHH-UHFFFAOYSA-N 454.888 2.820 0 40 JFAB COc1ccc(S(=O)(=O)NCc2ccc(CN3CCCCC3)cc2)cc1N1C(=O)CCC1=O 224538315 BYKOFWKLKHOPOZ-UHFFFAOYSA-N 471.579 2.813 0 40 JFAB CC(=O)N1CCN(CC(=O)NCc2nc3ccccc3n2C)C[C@@H](Cc2cncc3ccccc23)C1 257295787 QZWBJAMBMISHKB-OAQYLSRUSA-N 484.604 2.761 0 40 JFAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCCn2ccnc2)c2ccc(F)cc2)cc1 408618528 JXMSCJQBHRAGEC-UHFFFAOYSA-N 460.531 2.823 0 40 JFAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCC(C(N)=O)CC3)c(C)c2)cc1C 408675447 ZNJFIBKXISMURX-UHFFFAOYSA-N 459.568 2.515 0 40 JFAB COCCNC(=O)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1OC 408703892 VFQUHWBRTPTKDM-UHFFFAOYSA-N 489.594 2.888 0 40 JFAB CC(C)CC(=O)NC[C@@H]1CCCc2nc3c(c(=O)n21)CN(C(=O)Cc1cccc(F)c1)CC3 585110059 CMACSOYUSNWWQZ-IBGZPJMESA-N 454.546 2.550 0 40 JFAB COCC(=O)N1CCC[C@@](COc2cc(C)c(Cl)c(C)c2)(CC(=O)N2CCC(O)CC2)C1 585288085 VNKGYTNJWXMMAN-XMMPIXPASA-N 467.006 2.964 0 40 JFAB COc1ccc(N(CC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)S(C)(=O)=O)cc1OC 2648438 DTYXOGIMMXNIIR-UHFFFAOYSA-N 482.002 2.780 0 40 JFAB Cc1cc(=O)oc2cc(OC(=O)C3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)ccc12 3374251 YSZKGAYHESYCQJ-UHFFFAOYSA-N 485.514 2.879 0 40 JFAB O=C(COC(=O)CSCC(=O)Nc1ccc(Cl)cc1)NCc1ccc2c(c1)OCO2 3383829 XEAPIVLGTIBCNV-UHFFFAOYSA-N 450.900 2.600 0 40 JFAB COc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H](C2)c2c(NC(=O)c4ccccc4)ccc(=O)n2C3)cc1 5438057 PIJLBEFLRZGZDP-PKOBYXMFSA-N 479.558 2.917 0 40 JFAB biogenic,in-vitro COc1ccc([C@H](C(=O)NC(C)(C)C)N(Cc2ccco2)C(=O)c2snc(C(N)=O)c2N)cc1 6074591 BATXYSRLSQWCDS-GOSISDBHSA-N 485.566 2.724 0 40 JFAB CN(C)CCCNC(=S)N(Cc1cccnc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 6135736 MIOMMALGISCMFW-UHFFFAOYSA-N 467.595 2.523 0 40 JFAB COC(=O)C1=C(C)N=c2s/c(=C/C=C/c3ccccc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 8441274 MBIWEANMEBXARK-IWRLURQQSA-N 474.538 2.999 0 40 JFAB COc1ccc2[nH]c(=O)c(CN(Cc3nnnn3Cc3ccccc3)C[C@H]3CCCO3)cc2c1 8582564 GJMNUJOXQRUNPQ-JOCHJYFZSA-N 460.538 2.753 0 40 JFAB O=C(CN(C(=O)CCC(=O)Nc1ccccn1)c1ccc2c(c1)OCCO2)NCc1ccccc1 8994718 CRKYWLCHSOYZDH-UHFFFAOYSA-N 474.517 2.921 0 40 JFAB O=C(Nc1ccc(-n2cnnn2)cc1)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 9125465 QWDZPOOEEJCGEC-UHFFFAOYSA-N 497.400 2.526 0 40 JFAB CCn1c(C)cc2c(c1=O)[C@]1(C(=O)N(Cc3ccc(F)cc3)c3ccccc31)C(C(=O)OC)=C(N)O2 9189946 DGWDSBHMWRMILK-MHZLTWQESA-N 489.503 2.884 0 40 JFAB CCCCn1c(N)c(N(C)CC(=O)Nc2scc(-c3ccccc3)c2C(=O)OCC)c(=O)[nH]c1=O 9216676 ALUPRYSHKGNKAR-UHFFFAOYSA-N 499.593 2.899 0 40 JFAB C[C@@H](OC(=O)C1CCN(S(=O)(=O)c2ccc(C(N)=O)cc2)CC1)C(=O)c1cccc(Cl)c1 9252717 WKFGFQCLFFLKOA-CQSZACIVSA-N 478.954 2.654 0 40 JFAB CCOC(=O)C1=C(CSc2nnc(-c3cccs3)n2C[C@H]2CCCO2)NC(=O)N[C@H]1C 9284829 ZGGFFHXLKPAGJB-QWHCGFSZSA-N 463.585 2.796 0 40 JFAB COc1cccc(C(=O)[C@@H]2[C@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@@H]3[C@H]3C=Cc4ccccc4N23)c1 9423427 GUNZDWGYZPJSTE-QJRASEFVSA-N 458.514 2.942 0 40 JFAB O=C(CSc1ccc(C(F)(F)F)cn1)N1CCN(S(=O)(=O)c2cccs2)CC1 9509507 NIBLVDUXPVKFHX-UHFFFAOYSA-N 451.517 2.787 0 40 JFAB CCOC(=O)Cn1c(=O)c2c(nc3n(-c4ccccc4CC)c(-c4ccccc4)cn23)n(C)c1=O 9713281 ZNHGBAUPXGLXQN-UHFFFAOYSA-N 471.517 2.931 0 40 JFAB NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)c2c(Cl)ccc(Cl)c2Cl)cc1 9820719 MNSDYMOBFPPKPV-UHFFFAOYSA-N 465.742 2.810 0 40 JFAB COc1ccc(-c2cc(C(=O)OCc3cc(=O)n(C)c(=O)n3C)c3ccccc3n2)cc1OC 11227084 OHGUDRDBFICQNX-UHFFFAOYSA-N 461.474 2.673 0 40 JFAB CCOC(=O)c1ccc(NC(=O)CSc2nc3c(c(=O)n2CCOC)S[C@H](C)C3)cc1 11726512 LEYGXHIBNXDBOF-CYBMUJFWSA-N 463.581 2.834 0 40 JFAB CN(C(=O)CSc1nnc(-c2ccccc2F)n1Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 12533194 OQDUDXBNYAYUFI-QGZVFWFLSA-N 474.583 2.870 0 40 JFAB O=C(c1cc(F)ccc1Br)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 12618341 KLIJUOSZZHWRDC-UHFFFAOYSA-N 451.321 2.616 0 40 JFAB Cc1ccc(-c2nnn(CC(=O)N(C[C@H]3CCCO3)[C@H](C(=O)NC(C)(C)C)c3ccc(C)o3)n2)o1 12716302 NSLWGBOVONDCQP-UTKZUKDTSA-N 484.557 2.807 0 40 JFAB C[C@@H](CC(=O)N1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1)NC(=O)c1ccccc1 12796601 LSUYHPKGMBSUFF-KRWDZBQOSA-N 476.499 2.997 0 40 JFAB COCCn1c(N)c(N(Cc2ccccc2)C(=O)c2ccc(OC(F)(F)F)cc2)c(=O)[nH]c1=O 12815605 DDTVNRLVIUELDN-UHFFFAOYSA-N 478.427 2.511 0 40 JFAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)NCc1ccc(Cl)cc1 13149537 FBNHFTYJKCYXRD-UHFFFAOYSA-N 450.944 2.988 0 40 JFAB CCOC(=O)C1CCN(C(=O)[C@H](C)OC(=O)C2CCN(C(=O)c3ccccc3C)CC2)CC1 13227347 YGIHGUKKCYTDBV-SFHVURJKSA-N 458.555 2.581 0 40 JFAB CC(=O)N[C@@H](Cc1ccccc1)C(=O)NC1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 13565577 IBMVOUCTWWFJQU-NRFANRHFSA-N 497.539 2.722 0 40 JFAB CC(=O)Nc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)NCc3ccccc3Cl)[C@H]4C2=O)cc1 13623516 KWNJKYNMIFLICX-MDAIXWLXSA-N 451.910 2.901 0 40 JFAB CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(OC)cc2)C1)C(=O)NC1CCCC1 13623649 BBFBGYIOISFEIR-SPEDKVCISA-N 479.643 2.686 0 40 JFAB O=C(c1cnc2n(c1=O)CCS2)N1CCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1 14232985 GFIKXRCCVNNHJK-UHFFFAOYSA-N 488.635 2.543 0 40 JFAB CN(Cc1ccc(OCC(=O)Nc2ccc(I)cc2)cc1)S(C)(=O)=O 14400441 HMXMYECISGIYLC-UHFFFAOYSA-N 474.320 2.700 0 40 JFAB Cc1cc(NC(=O)[C@@H](OC(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)c2ccccc2)no1 16130918 MDUDQWDEZHHBDI-FQEVSTJZSA-N 455.492 2.961 0 40 JFAB CN(C)C(=O)[C@@H](OC(=O)c1ccccc1NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1)c1ccccc1 17481213 QMOROFNGBYUSHG-NRFANRHFSA-N 494.529 2.643 0 40 JFAB CC(=O)N1CCc2cc(S(=O)(=O)Nc3ccc4c(c3)CCN4C(=O)c3cccnc3)ccc21 19819356 NEFZZENVDLCDHU-UHFFFAOYSA-N 462.531 2.994 0 40 JFAB Cc1ccc(N(Cc2nnc(SCC(=O)N3C[C@H](C)C[C@@H](C)C3)n2C)S(C)(=O)=O)cc1 19925946 KVFRMTXFXPVAMF-IAGOWNOFSA-N 465.645 2.686 0 40 JFAB O=C1CN(C(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)c2ccccc2N1 20110450 RBUSVILLEQDZCW-UHFFFAOYSA-N 492.395 2.976 0 40 JFAB CN(C)S(=O)(=O)N(C)c1ccc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 20245904 XVDXAWXEFPAIAH-UHFFFAOYSA-N 470.517 2.910 0 40 JFAB CCOC(=O)[C@H]1C(=O)N(CCOC)c2nc3ccccc3n2[C@H]1c1ccc(O)c(OCC)c1 20802103 OVXJJMOCNKFMHC-RTWAWAEBSA-N 453.495 2.902 0 40 JFAB 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Cc1cccc(N(CCCC(=O)NCc2ccc(CN3CCOCC3)cc2)S(C)(=O)=O)c1 224575517 SXUKPJDLBSUSCR-UHFFFAOYSA-N 459.612 2.690 0 40 JFAB CC[C@@H](C(=O)NC[C@@H]1COc2ccccc2O1)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 225275999 BVSYVZBRJKVJAB-CVEARBPZSA-N 468.959 2.849 0 40 JFAB CC(C)(C)C(=O)Nc1nnc(S(=O)(=O)NCc2nc(-c3ccc(Cl)cc3)no2)s1 225400474 JDTKTJVYYZPQHK-UHFFFAOYSA-N 456.937 2.705 0 40 JFAB CC1(C)Oc2ccc(Cl)cc2[C@H]2O[C@H]3CCN(C(=O)CCNS(C)(=O)=O)C[C@@H]3C[C@@H]21 257245336 IPABIZNGGNKPSA-VZYKRBATSA-N 456.992 2.745 0 40 JFAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1C 408587068 BEJMXTGCSABKOM-QGZVFWFLSA-N 466.003 2.981 0 40 JFAB COc1cc(NS(=O)(=O)c2ccc(O[C@@H](C)C(=O)N3CCOCC3)cc2)c(OC)cc1Cl 408603496 KLAJLRMUTLKUHL-AWEZNQCLSA-N 484.958 2.784 0 40 JFAB COc1ccc(NC(=O)CSc2nc(=Nc3ccccc3)nc(N3CCOCC3)[nH]2)cc1 409388845 FOTMRYSAOUGTDM-UHFFFAOYSA-N 452.540 2.613 0 40 JFAB Cc1ncc2c(n1)CC[C@@H](NC(=O)NCc1cccc(S(=O)(=O)NCc3cccc(F)c3)c1)C2 515820156 AJPVLSBELORGIW-OAQYLSRUSA-N 483.569 2.759 0 40 JFAB 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COc1ccc(S(=O)(=O)NCCc2nnc3ccc(SCc4ccccc4)nn23)cc1 9116747 HVXQVFLHAXEFPA-UHFFFAOYSA-N 455.565 2.946 0 40 JFAB CCOC(=O)C1=C(CN2C(=O)N[C@@](CC)(c3ccc(OC)cc3)C2=O)NC(=O)N[C@@H]1c1ccccc1 9414882 SCQJMKRHYVPRPV-RLWLMLJZSA-N 492.532 2.724 0 40 JFAB COc1ccc(CCNC(=O)c2ccccc2NS(=O)(=O)c2ccc3c(c2)CC(=O)N3)cc1 9467537 YSGACUCQKJAWJE-UHFFFAOYSA-N 465.531 2.963 0 40 JFAB CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)c1cc(-c2ccc(C)cc2)nc2ccccc12 9492503 ICEPSXBCTSKBAC-IBGZPJMESA-N 465.575 2.976 0 40 JFAB Cc1cc(Br)ccc1NC(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCCO3)C1=O 9703652 OODLJJSWMSPGDL-NRFANRHFSA-N 474.311 2.934 0 40 JFAB COc1ccc(CNC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)cn1 9736104 NJBILVKEDBVCOQ-UHFFFAOYSA-N 459.355 2.613 0 40 JFAB O=C(CN1CCC[C@@H]1c1cccs1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9818957 IJGVTSCFSJNAQP-LJQANCHMSA-N 491.635 2.579 0 40 JFAB NC(=O)c1c(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)sc2c1CCC2 9913114 PJCCHXCTWNDZKF-UHFFFAOYSA-N 469.535 2.653 0 40 JFAB CCn1cc(C(=O)Nc2ccc3c(c2)OCCO3)c(=O)c2cc(F)c(N3CCN(C(C)=O)CC3)cc21 12321857 CEHKXWXRNALIRW-UHFFFAOYSA-N 494.523 2.853 0 40 JFAB CC(=O)NCc1ccc(C(=O)COC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)o1 12529266 FXELRHSTACFLHD-HZPDHXFCSA-N 476.551 2.622 0 40 JFAB CSc1ncccc1C(=O)N(Cc1ccco1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12766360 JIQBOOSVPXAGBV-UHFFFAOYSA-N 463.519 2.724 0 40 JFAB Cn1c(=O)n(CCC(=O)N2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)c2ccccc21 12780798 UXJWGWONVIOFNW-UHFFFAOYSA-N 497.404 2.570 0 40 JFAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)c1ccc(OC[C@H]2CCCO2)cc1 12905059 YEBVMRFKHBTLRW-PZJWPPBQSA-N 461.584 2.690 0 40 JFAB C[C@@H](OC(=O)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)C(=O)NC12CC3CC(CC(C3)C1)C2 12975606 HFGDIJCAYRPFJX-WHCWLRJWSA-N 499.633 2.864 0 40 JFAB COc1ccc(CN(C)C(=O)CNC(=O)c2ccc(Br)cc2)c(OC)c1OC 13070864 LWCAHVCBIDLMOI-UHFFFAOYSA-N 451.317 2.863 0 40 JFAB CCC[C@H](c1nnnn1C[C@@H]1CCCO1)N(CCCO)Cc1cc2cc(C)ccc2[nH]c1=O 13501030 JIAFFONCMGSOOU-RBBKRZOGSA-N 454.575 2.728 0 40 JFAB 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CCC(CC)[C@H](CNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(C)s2)C1)N1CCOCC1 30943943 QEIYCEIKHYZWHJ-UXHICEINSA-N 471.689 2.710 0 40 JFAB NC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 44904343 SDPNZVJBYMAWEI-UHFFFAOYSA-N 453.923 2.759 0 40 JFAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)[C@@H](C)OC[C@H]3CCCCO3)CC2)c1C 58157659 NQISNMABBJGYHO-NHCUHLMSSA-N 452.617 2.727 0 40 JFAB CCOc1ccc(Cn2c(=O)c3sccc3n(CC(=O)NCc3ccccc3OC)c2=O)cc1 67673585 CVOQFHRHHFYPHG-UHFFFAOYSA-N 479.558 2.997 0 40 JFAB Cc1ccc(F)c(NC(=O)CN2N=C(c3nc(-c4ccc5c(c4)OCO5)no3)CCC2=O)c1 72329692 VIAJBUWHGNZSRZ-UHFFFAOYSA-N 451.414 2.878 0 40 JFAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 222654534 MDSQJMMITDBIMF-IBGZPJMESA-N 474.627 2.631 0 40 JFAB CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 223496932 FRZGBPJZRYUESX-QFIPXVFZSA-N 459.612 2.683 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O 223565195 UQBZBIACKWBEFH-IBGZPJMESA-N 475.611 2.713 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 224367300 BAJUYVRWBKXRIA-OAQYLSRUSA-N 479.574 2.544 0 40 JFAB CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O 224608955 IKQUHSYAHUSCSA-OAQYLSRUSA-N 489.638 2.756 0 40 JFAB COCCCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 225487936 ZRKNQLKVDCRREU-UHFFFAOYSA-N 477.558 2.631 0 40 JFAB COc1ccc(-c2noc(CN(C)C(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)n2)cc1 225542168 DYNDEQPDGBOQDM-QGZVFWFLSA-N 488.541 2.944 0 40 JFAB COc1ccc(CN(C)[C@H]2[C@H](NC(=O)c3coc(C)n3)C[C@@H](Oc3cccc(F)c3)[C@@H]2O)cc1 257250492 JMTCZBWTYQDBHN-AZOUXBGGSA-N 469.513 2.942 0 40 JFAB Cc1cc(Br)c(Cl)cc1NC(=O)COC(=O)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 408651983 BYQKKOXHZUDZDF-IGWOWPFTSA-N 481.730 2.700 0 40 JFAB COc1ccc(Br)cc1/C=C1/NC(=O)N(CC(=O)Nc2ccccc2OC)C1=O 409221244 NFQJSXHCBQXTMK-XNTDXEJSSA-N 460.284 2.998 0 40 JFAB CC(C)(C)OC(=O)N1CCN(CC2=CC(C)(C)N3C(=O)C(=O)c4c5c(cc2c43)OCCO5)CC1 584906225 OILOCQKGSBCEGR-UHFFFAOYSA-N 469.538 2.715 0 40 JFAB COC(=O)[C@H](Cc1ccccc1)NC(=O)[C](CC(C)C)NC(=O)[C@@H](N)CCc1ccccc1 1560411829 KRWSAKJVDSEZSK-GMAHTHKFSA-N 452.575 2.541 0 40 JFAB COc1c2c(cc3c1[C@@H](c1c(O)n(-c4ccc(C)c(C)c4)c(O)nc1=O)N(C)CC3)OCO2 1318110 QRLXTXLTQAOOBH-IBGZPJMESA-N 451.479 2.575 0 40 JFAB biogenic CN(C(=O)CSc1nnc(Nc2ccccc2)s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 3323182 QMFGYOPMLHVTJC-UHFFFAOYSA-N 495.590 2.517 0 40 JFAB CCC[C@@H](C(=O)NCCC(C)C)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(OC)c1 6501192 VPSDLBPPIZTQJT-INIZCTEOSA-N 461.588 2.811 0 40 JFAB COC(=O)C1=C(C)N=c2s/c(=C\c3c[nH]nc3-c3ccccc3)c(=O)n2[C@H]1c1ccccc1 8441491 JLQPNVOTYQPMRQ-QUYTYNJFSA-N 456.527 2.798 0 40 JFAB CN1C(=O)N(C)[C@]2(c3ccccc3)N=c3s/c(=C/c4ccccc4F)c(=O)n3N[C@]12c1ccccc1 8671308 RFFDZWYVIMUFAR-IPDKQNQHSA-N 499.571 2.758 0 40 JFAB COc1ccc(NC(=O)CSc2nnc(-c3cc(-c4ccccc4)n[nH]3)n2N)cc1OC 9449398 VDDHBURJUCJLOJ-UHFFFAOYSA-N 451.512 2.797 0 40 JFAB CCCN(CC(=O)NN1C(=O)N[C@](C)(c2ccccc2)C1=O)Cc1nnc(-c2cccs2)o1 9502816 NOTFBSJISMDYNA-JOCHJYFZSA-N 468.539 2.509 0 40 JFAB COc1cccc(NC(=O)Cn2c(=O)n(-c3ccc(OC)cc3OC)c(=O)c3ccccc32)c1 9937302 PYNXWNQHTCCPKD-UHFFFAOYSA-N 461.474 2.817 0 40 JFAB C[C@@H]1Cc2cc(S(=O)(=O)N3CCOCC3)ccc2N1S(=O)(=O)c1ccc(Cl)cc1 10119312 XBCIMBODQAREIZ-CQSZACIVSA-N 456.973 2.501 0 40 JFAB CNS(=O)(=O)c1ccc(Br)c(C(=O)NCCc2ccc(-n3cccn3)cc2)c1 10222485 HBQCNQFLERJCAZ-UHFFFAOYSA-N 463.357 2.515 0 40 JFAB COC(=O)C1=C(C(=O)c2ccc(F)cc2)[C@H](c2ccc(Br)cc2)n2nnnc2N1 10232057 ZSJRMYFRIOJFAW-INIZCTEOSA-N 458.247 2.900 0 40 JFAB COc1cc(Cl)c(C)cc1NC(=O)COC(=O)c1sccc1S(=O)(=O)NC1CC1 10561609 JEHLCPRNXUXBGU-UHFFFAOYSA-N 458.945 2.955 0 40 JFAB CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCC[C@@H](C)C3)cc2c1 12466198 MZGCCTQYOFRAMY-GTCCEBARSA-N 452.559 2.914 0 40 JFAB COCCNC(=O)[C@@H](c1ccc(F)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C)c(C)c1 12467285 BBABXOGTTMHPNO-HXUWFJFHSA-N 499.568 2.731 0 40 JFAB Cc1nc2ncnn2c(C)c1CCC(=O)Nc1nc(-c2ccc(NS(C)(=O)=O)cc2)cs1 12548468 GWPSUSQTLCEWJS-UHFFFAOYSA-N 471.568 2.807 0 40 JFAB CN(CC(=O)NC(C)(C)C)C(=O)CSc1nnc(N2CCCC2)n1-c1cccc(Cl)c1 12556427 FOBYNQXRRRLTNB-UHFFFAOYSA-N 465.023 2.986 0 40 JFAB Cc1nc(NCC(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)c2c(C)c(C)sc2n1 12762912 SNOBMAFFTMBTHC-IBGZPJMESA-N 481.578 2.539 0 40 JFAB COc1ccc(NC(=O)CCCc2nc(-c3ccccc3)no2)cc1S(=O)(=O)N1CCOCC1 13008531 IHAKVVSNRNODHD-UHFFFAOYSA-N 486.550 2.728 0 40 JFAB O=C(O)c1cc2c(cc1NC(=O)C1CCN(S(=O)(=O)c3ccccc3)CC1)OCCCO2 13117737 QTVCEVOPNRDFBP-UHFFFAOYSA-N 460.508 2.586 0 40 JFAB Cc1ccc(Cn2ccs/c2=N\C(=O)COC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)cc1 13148771 DZGRIGNMBFVKBK-RFBIWTDZSA-N 474.542 2.847 0 40 JFAB O=C(NCC(=O)N1CCC[C@H](C(=O)NCCc2c[nH]c3ccc(F)cc23)C1)c1ccccc1 13728590 FGPALECFFZQMQO-IBGZPJMESA-N 450.514 2.634 0 40 JFAB CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)CCNS(=O)(=O)c2cccc(Cl)c2)c1C 15749487 AYLJCUMSSPHDJH-AWEZNQCLSA-N 454.932 2.971 0 40 JFAB Cc1cc(C)c(S(=O)(=O)N2CCN(c3ncnc4c3nnn4-c3ccccc3)CC2)c(C)c1 15884095 IHXZHAVNUIAXNH-UHFFFAOYSA-N 463.567 2.647 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)cc1OCC 17331837 ZJLQCXNBJCSGGX-UHFFFAOYSA-N 489.015 2.833 0 40 JFAB NC(=O)C1CCN(CC[C@H]2CN(C(=O)c3ccc(C(F)(F)F)cc3)CC[C@H]2CC(=O)O)CC1 20463150 VZAFOHZQKOIYGY-ROUUACIJSA-N 469.504 2.846 0 40 JFAB biogenic,in-vitro COc1ccc([C@H]2CN3C(=O)CN(CCN4CCOCC4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1 20611060 OIDDFIHGBMTRCJ-DFHRPNOPSA-N 488.588 2.540 0 40 JFAB biogenic COc1ccc(-c2nc(C(=O)NCc3ccc(N4CCN(C)CC4)nc3)cs2)cc1OC 23318606 SWPQSCXHOLVXTD-UHFFFAOYSA-N 453.568 2.904 0 40 JFAB CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N(C)[C@H](C)c3ccc(F)c(F)c3)cc2)CC1 23504988 KQEBQRHQCDWKLL-OAHLLOKOSA-N 465.522 2.651 0 40 JFAB CCCN(C(=O)[C@H](C)Oc1ccc(C(C)=O)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 23846226 HXBFVGFVLUPOJU-KRWDZBQOSA-N 464.522 2.580 0 40 JFAB C[C@H](NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)C(=O)Nc1ccc(N2CCCCC2)cc1 24841285 PAPGTQKCYNFPDB-KRWDZBQOSA-N 458.584 2.684 0 40 JFAB COc1ccc(C(=O)O[C@H](C)C(=O)c2cc(C)n(Cc3ccco3)c2C)cc1S(N)(=O)=O 24976065 LPPCAQOHKCKTKD-OAHLLOKOSA-N 460.508 2.830 0 40 JFAB COc1cccc(NC(=O)c2sc3nc(N4CCOCC4)c4c(c3c2N)CCN(C)C4)c1 31808540 SNHUNKYATCHLSG-UHFFFAOYSA-N 453.568 2.964 0 40 JFAB COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCc2nc[nH]c2[C@@H]1c1ccc(OC)c(OC)c1 32124481 LSSGDFFBBCHNRF-CVDCTZTESA-N 464.522 2.868 0 40 JFAB biogenic CCn1c(COC(=O)[C@H]2CC(=O)N(c3ccc(C)cc3)C2)nc2cc(S(=O)(=O)N(C)C)ccc21 32667847 SUVQQXOSLZMXEN-KRWDZBQOSA-N 484.578 2.711 0 40 JFAB COc1cc(C(=O)N2CCC(NC(=O)Nc3ccc(F)cc3)CC2)cc(Cl)c1OCC(N)=O 32928192 AWFFTNFFABUFAV-UHFFFAOYSA-N 478.908 2.778 0 40 JFAB CC(=O)[C@@H]1C[C@@H](CC(=O)N[C@H](O)C(Br)(Br)Br)C1(C)C 35181692 ACVOQMCJYKGONO-OYNCUSHFSA-N 463.992 2.901 0 40 JFAB CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1ccc(CNC(=O)NC(C)C)cc1 39980523 JTIYTPREAUWUFU-UHFFFAOYSA-N 454.527 2.766 0 40 JFAB CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(OC)cc3)N3CCC(O)CC3)cc2c1 57589517 TXSBTMJPJVAOGD-XMMPIXPASA-N 474.565 2.680 0 40 JFAB COc1cc(NC(=O)CSc2ncnc3nc(N4CCOCC4)sc23)cc(OC)c1OC 67219723 PHLLVYZACRVYOA-UHFFFAOYSA-N 477.568 2.680 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3cccc(OC)c3)CC2)NC(=O)N[C@@H]1c1ccccc1OC 67287525 ARAMDADVNJKSCK-XMMPIXPASA-N 480.565 2.697 0 40 JFAB CCS(=O)(=O)c1cccc(C(=O)/N=c2/sc3cc(F)cc(F)c3n2CC(=O)OC)c1 101072592 XQOOWQCSSWCJOC-ZBJSNUHESA-N 454.476 2.689 0 40 JFAB O=C1/C(=C\N[C@@H]2CCS(=O)(=O)C2)c2ccccc2C(=O)N1c1ccc(Br)cc1 102603747 GAIOOVXFWPKVPE-JVVDOCDTSA-N 461.337 2.754 0 40 JFAB COc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc(Br)c1OCC(=O)O 205733757 JWBJKSRJBVWPSK-AWNIVKPZSA-N 488.312 2.909 0 40 JFAB CN(C)S(=O)(=O)c1ccc(CCC(=O)NCCSc2nc(-c3ccccc3)n[nH]2)cc1 222881123 BETOZNHPSJTJOS-UHFFFAOYSA-N 459.597 2.563 0 40 JFAB COc1ccc(C(=O)NCCSc2nc(-c3ccccc3)n[nH]2)cc1S(=O)(=O)NC(C)C 222899945 QQRRYXWEIDBPNL-UHFFFAOYSA-N 475.596 2.689 0 40 JFAB Cc1cc(C)n(Cc2ccc(C(=O)NCCOc3ccc(S(=O)(=O)N(C)C)cc3)cc2)n1 224270564 FMHJVQHZOXPCRE-UHFFFAOYSA-N 456.568 2.607 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NCCCc1ccc(C)cc1 224324015 YTNJGHTUUKRKKG-UHFFFAOYSA-N 460.596 2.706 0 40 JFAB CCC(=O)N1CCc2cc(S(=O)(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)ccc21 224535076 NDIHZSPNSYTPDU-UHFFFAOYSA-N 477.608 2.961 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 225208095 QOCKCBCFKXSYAT-GOSISDBHSA-N 453.564 2.624 0 40 JFAB CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 225667166 XWBDWOKCKYSFMK-MRXNPFEDSA-N 491.997 2.674 0 40 JFAB CCN(CC(=O)Nc1ccc(CC(=O)N2CCCC2)cc1)S(=O)(=O)c1ccc(OC)c(C)c1 226070600 DWHXKTCPGMOCFJ-UHFFFAOYSA-N 473.595 2.818 0 40 JFAB CCc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)[C@H](CC)C(=O)NC)S(C)(=O)=O 260860643 OUTYXZCKXBOSQN-OAQYLSRUSA-N 475.611 2.577 0 40 JFAB COc1cccc(CN(C(=O)CN(c2ccc(C)cc2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1 260908832 PWKUFEZFZXKLNO-HXUWFJFHSA-N 489.638 2.959 0 40 JFAB Cc1ccccc1C(=O)NN1C[C@H](C(=O)OCC(=O)Nc2ccc(Cl)cc2Cl)CC1=O 408657241 ONJLVWZUMDHPNB-CYBMUJFWSA-N 464.305 2.977 0 40 JFAB COc1ccc(S(=O)(=O)Nc2cccc(Br)c2)cc1C(=O)N1CCOCC1 408693556 ZVRCZOWIGCBZCN-UHFFFAOYSA-N 455.330 2.731 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1 408704147 XZGYPRNXUFZXKX-KRWDZBQOSA-N 487.578 2.641 0 40 JFAB COC(=O)COc1ccccc1/C=C1/SC(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)C1=O 409009831 INFLPLBOMXVUHK-RCCKNPSSSA-N 495.557 2.624 0 40 JFAB CC[C@@H](C)C(=O)Nc1cccc(CNC(=O)N2CCN(CC(=O)N3CCCC[C@H]3C)CC2)c1 506121363 YEHDASRHEZNNKC-WOJBJXKFSA-N 457.619 2.899 0 40 JFAB COc1ccc(Cl)c(C(=O)NC[C@@H]2Cc3c(nn(C)c3C(=O)NCc3ccccc3)CO2)c1 1614941168 SBSCCCHKUSOWEL-KRWDZBQOSA-N 468.941 2.883 0 40 JFAB O=C(Nc1ccc(Cn2nnc3ccccc32)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 924272 UYMWFFHCQFEBKC-UHFFFAOYSA-N 477.546 2.753 0 40 JFAB CCCOc1ccccc1[C@H]1C(C(=O)OC)=C(C)N=c2s/c(=C\c3ccc4c(c3)OCO4)c(=O)n21 1836456 QOJAQWGPWSNORD-VZIOXZNFSA-N 492.553 2.926 0 40 JFAB O=C(Nc1nnc(-c2ccc(Cl)s2)o1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 2494210 MEUXWPIJXXNZHH-UHFFFAOYSA-N 454.917 2.725 0 40 JFAB NC(=O)c1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)cc1 2665147 TZMSOYNGKCMFAH-UHFFFAOYSA-N 493.541 2.723 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)OCc2nc3sc(C)c(C)c3c(=O)[nH]2)cc1 8685548 KMDXTGKHDKLQPD-MRXNPFEDSA-N 461.565 2.806 0 40 JFAB Oc1nc2cc3c(cc2cc1[C@H](c1nnnn1C1CCCC1)N1CCSCC1)OCCO3 8772716 NHFBYJHPVMSGDX-HXUWFJFHSA-N 454.556 2.951 0 40 JFAB CC[C@H](C)N1C(=O)[C@@H]2[C@H](CCSC)N[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O 9252988 HCIOYYUACOXVCD-DUBGADTFSA-N 466.401 2.721 0 40 JFAB COc1cccc(/C=C/C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c1 9284323 LUTQCBFLEUXMRA-JXMROGBWSA-N 471.579 2.968 0 40 JFAB CC(C)c1ccc([C@@]2(C)NC(=O)N(CC(=O)c3ccc(N(C)S(C)(=O)=O)cc3)C2=O)cc1 9495927 ITAIDJPFMDWPIB-HSZRJFAPSA-N 457.552 2.856 0 40 JFAB Cn1c(=O)c2c(ncn2CC(=O)OCCCC(c2ccc(F)cc2)c2ccc(F)cc2)n(C)c1=O 9511897 ITLBJRCSLWGLGA-UHFFFAOYSA-N 482.487 2.867 0 40 JFAB C[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)C1=O 9594741 KCPUXQONMZPABQ-KOSHJBKYSA-N 453.470 2.728 0 40 JFAB CCCn1c(N)c(N2CCCCC2)c(=O)n(CC(=O)NC(c2ccccc2)c2ccccc2)c1=O 9613347 CHSSKMXUTPUCGS-UHFFFAOYSA-N 475.593 2.898 0 40 JFAB COc1ccc(OCCCN2C(=O)[C@]3(SC(NC(C)=O)=NN3C(C)=O)c3cc(C)ccc32)cc1 9925762 TXEMVFDDGRESST-XMMPIXPASA-N 482.562 2.975 0 40 JFAB O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)s1)c1ccc(OC(F)(F)F)cc1 9987904 CEAADFMIHQAISI-UHFFFAOYSA-N 450.460 2.598 0 40 JFAB COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1cc(Cl)cc(Cl)c1 11997887 MMACBBIOEGQKKA-UHFFFAOYSA-N 465.336 2.869 0 40 JFAB O=C(Nc1cccnc1Cl)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1 12542711 YFCHDXLXJCGEKX-UHFFFAOYSA-N 464.975 2.999 0 40 JFAB Cc1cc(C(=O)CN(C)CC(=O)N2CCCC2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O 12743407 KDFKGVGMNCWJQQ-UHFFFAOYSA-N 463.582 2.629 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(CC(=O)N(Cc3ccccc3)Cc3ccco3)CC2)cc1 12769822 SMJYHTYESLZZOM-UHFFFAOYSA-N 483.590 2.824 0 40 JFAB CN(CC(=O)N1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1cc(Cl)cc(Cl)c1 12796590 NDKYACDZHPNALZ-UHFFFAOYSA-N 456.395 2.958 0 40 JFAB CCN(CC)C(=O)c1cccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCCCO4)C2=O)c1 12854846 XTNRVEOMRVWYCY-SANMLTNESA-N 494.548 2.736 0 40 JFAB Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 12982906 VSLAVMRXGSJKTJ-UHFFFAOYSA-N 460.506 2.914 0 40 JFAB CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(CN3C(=O)N[C@@H](Cc4ccccc4)C3=O)CC2)cc1 13098360 KTLSENWQPCKBAK-XXBNENTESA-N 484.622 2.627 0 40 JFAB CN(C)S(=O)(=O)c1cccc(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2)c1 13112265 OPOQTKZNOUCMMJ-UHFFFAOYSA-N 468.564 2.797 0 40 JFAB O=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1CC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 14201416 QPDWVRWIOXHTDN-NHCUHLMSSA-N 474.517 2.766 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(NS(=O)(=O)c3ccc(Cl)s3)CC2)cc1 14209722 BXKQVMNWXNTPKU-UHFFFAOYSA-N 450.991 2.542 0 40 JFAB COCCN1C(=O)C(=O)N(CC(=O)Nc2cc(-c3cc(C)c(C)cc3C)nn2-c2ccccc2)C1=O 14339396 IHFGEVLFDHRLBV-UHFFFAOYSA-N 489.532 2.840 0 40 JFAB O=C(CSc1nnc(NCCc2cccs2)s1)N1CCN(C(=O)c2ccco2)CC1 14703588 FEOGMKLOILEHLO-UHFFFAOYSA-N 463.610 2.924 0 40 JFAB Cc1cc(N2CCN([C@@H](C)C(=O)Nc3ccc(N4CCOCC4)cc3)CC2)nc(C(C)C)n1 15506679 GDUORTCSRFNSFX-FQEVSTJZSA-N 452.603 2.894 0 40 JFAB O=C(c1cn(C[C@H]2CCCO2)cc2c(=O)n(-c3ccccc3)nc1-2)N1CCN(Cc2ccccn2)CC1 17192387 ZXYNVKIYUXYIKT-HSZRJFAPSA-N 498.587 2.671 0 40 JFAB Cc1cc(NC(=O)CN2CCN(CC(=O)Nc3cc(C(C)(C)C)nn3-c3ccccc3)CC2)no1 22841015 CBQSETUMVYLHPR-UHFFFAOYSA-N 479.585 2.661 0 40 JFAB CCc1ccccc1NC(=O)CSC1=N[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(OC)ccc1OC 32640035 RYTQSOUTYOZUCY-UYAOXDASSA-N 489.619 2.980 0 40 JFAB Cc1cc(NC(=O)C2=Cc3cc(Br)ccc3OC2)n([C@@H]2CCS(=O)(=O)C2)n1 32772398 WNVOMNLLQNVKLU-OAHLLOKOSA-N 452.330 2.728 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC(C)=O)c3)c(=O)n2[C@@H]1c1cccs1 34262045 ZFEIWWAKKYBIMD-VOMPUTFMSA-N 468.556 2.785 0 40 JFAB CCn1c(SCC(=O)Nc2ccccc2C)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1 35131852 IMQYRBBDJFKOOB-IBGZPJMESA-N 469.567 2.809 0 40 JFAB CCOC(=O)c1ccsc1NC(=O)CSc1nnc(N2CCOCC2)n1CC(C)C 36391713 BFMLPLIFMQJXTA-UHFFFAOYSA-N 453.590 2.740 0 40 JFAB CCN(CC)S(=O)(=O)N1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1 36416330 ISIHPYXVIDTYIX-UHFFFAOYSA-N 456.918 2.502 0 40 JFAB O=C(N[C@H]1CS(=O)(=O)C[C@@H]1N1CCCC1)c1ccc(COc2ccc(Br)cc2)o1 62606690 IGSRFMWFODJDPR-ROUUACIJSA-N 483.384 2.612 0 40 JFAB CCNC(=O)[C@@H]1CCCN(c2nc3ncn(CC(=O)Nc4ccccc4C(C)C)c(=O)c3s2)C1 67226372 RAVQFJVNXJYXER-MRXNPFEDSA-N 482.610 2.968 0 40 JFAB COc1cc(/C=C2/N=C(c3ccc(C(F)(F)F)cc3)OC2=O)cc(OC)c1OCC(N)=O 97998979 NZKNPLISDUZHBX-VGOFMYFVSA-N 450.369 2.931 0 40 JFAB C[C@@H]1CCCCN1c1nc(=O)c2c([nH]1)NC(=O)C[C@H]2C(=O)Nc1ccc(Br)cc1 139087962 NFSBORBXHQFVKS-BXUZGUMPSA-N 460.332 2.976 0 40 JFAB CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 222435957 BOGSRQBRSIORCA-IBGZPJMESA-N 467.591 2.932 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 223165162 DZWAQGWWPMOVKK-FQEVSTJZSA-N 466.003 2.968 0 40 JFAB CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 224902588 NPYPGENECBIERE-XPWALMASSA-N 483.609 2.916 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 225020435 AIAJDYNSVWXOCO-KRWDZBQOSA-N 479.574 2.544 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccccc3CN3CCCC3=O)CC2)cc1 225499647 WFTVMMAOALZEID-UHFFFAOYSA-N 485.606 2.535 0 40 JFAB CC(=O)c1cccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 225584634 XFGQWXOOQCIKOA-KRWDZBQOSA-N 491.585 2.736 0 40 JFAB O=C(NCc1ccccc1)[C@H]1CN(C(=O)CCN2C(=O)c3ccccc3C2=O)c2ccccc2O1 225874936 CJJXGHZWKZIRCZ-HSZRJFAPSA-N 469.497 2.783 0 40 JFAB COC(=O)[C@H]1CN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(C)ccc3C)C2)c2ccccc2O1 225920350 WEWZHXIJWJHLOC-WIYYLYMNSA-N 472.563 2.671 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@@](COc3ccccc3)(CC(=O)N3CCOCC3)C2)cc1 257221562 DPPFMMOXNOSXQA-RUZDIDTESA-N 488.606 2.794 0 40 JFAB CN1CCN(C(=O)C[C@]2(COc3ccc(Cl)cc3)CN(Cc3cccnc3)CCO2)CC1 257315556 VBXLEWQBJNRRTG-XMMPIXPASA-N 458.990 2.549 0 40 JFAB COc1ccc(CN(C)[C@H]2[C@H](NC(=O)c3cc(C)on3)C[C@@H](Oc3cccc(F)c3)[C@@H]2O)cc1 257326342 WWWBRFBQASUIGU-AZOUXBGGSA-N 469.513 2.942 0 40 JFAB CCOC(=O)c1cccc(NC(=O)CSc2nnc(CCNC(=O)c3ccc(OC)cc3)n2C)c1 408596965 XBXRYKIABOOPAH-UHFFFAOYSA-N 497.577 2.704 0 40 JFAB CC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(Cl)cc3Cl)C2)cc1 408653598 ITSRGDWGCPBCGY-CQSZACIVSA-N 492.315 2.871 0 40 JFAB COc1cc(/C=C/c2nn3c([C@H]4CCCN(S(C)(=O)=O)C4)nnc3s2)cc(OC)c1OC 1501040258 IPEFWEQUHDZTNU-NPQIQWPPSA-N 479.584 2.521 0 40 JFAB Cc1cccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nc3ccccc3c2=O)c1 2625402 GOWQNKGNALAIRD-UHFFFAOYSA-N 468.560 2.598 0 40 JFAB Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 2648223 SCCRTHJYFORAKY-UHFFFAOYSA-N 470.906 2.604 0 40 JFAB CC(C)CCNC(=O)[C@@H](c1ccco1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(O)c1 6134301 SPMAMDRSZSEGSC-GOSISDBHSA-N 471.539 2.673 0 40 JFAB O=C(CNc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)Nc1ccc(N2CCCCC2)cc1 8720565 NAMICWKUCBFHFE-UHFFFAOYSA-N 476.574 2.888 0 40 JFAB COc1cc(NC(=O)c2ccco2)c(C(=O)OCC(=O)NC(=O)NCc2ccccc2)cc1OC 9492914 NJJJONRSVJOINU-UHFFFAOYSA-N 481.461 2.732 0 40 JFAB COc1ccc(N2CCCn3c2nc2c3c(=O)n(Cc3ccc(C)cc3)c(=O)n2C)c(OC)c1 9519205 FXEKJHUHKXCQIA-UHFFFAOYSA-N 461.522 2.812 0 40 JFAB O=C(CSc1nnnn1-c1ccc(O)cc1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 9796908 YLJMZZBAIIXZTH-UHFFFAOYSA-N 488.595 2.663 0 40 JFAB CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 9884266 OFULNSOCNKVYHX-QFIPXVFZSA-N 478.014 2.556 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccccc1C(=O)N1CCCC1 9994307 WRDJGKRBZPQWGE-UHFFFAOYSA-N 457.552 2.504 0 40 JFAB CCN(CC(=O)NC(C)C)C(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1F 10079885 JDZLQSBEYXRRAO-UHFFFAOYSA-N 456.543 2.990 0 40 JFAB CC(=O)Nc1ccc(NC(=O)CSc2nc(=O)n(C[C@@H]3CCCO3)c3c2CCCC3)cc1 10255465 IATAJSDDHMJHND-SFHVURJKSA-N 456.568 2.990 0 40 JFAB Cc1cc(NC(=O)COc2ccc(F)cc2)n(-c2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)n1 12444289 UXOMNBYAMFWQNH-UHFFFAOYSA-N 459.441 2.760 0 40 JFAB COc1ccc(-c2nc(CN3C(=O)N[C@@](C)(c4cccc(-n5cnnn5)c4)C3=O)cs2)cc1 12802678 AESFNFVXWRKYLV-QFIPXVFZSA-N 461.507 2.762 0 40 JFAB COc1ccccc1CNC(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1 12870564 OSBOXNIMPQXGBL-UHFFFAOYSA-N 474.579 2.572 0 40 JFAB CCc1ccccc1NC(=O)CN1CCN(C(=O)CSc2nnc(NC3CC3)s2)CC1 12870700 OYBCHNHHBATQLF-UHFFFAOYSA-N 460.629 2.550 0 40 JFAB C[C@]1(CSc2ccccc2C(=O)NCc2ccccc2CN2CCCC2)NC(=O)NC1=O 12914356 DQPJHYUDASJVIH-XMMPIXPASA-N 452.580 2.903 0 40 JFAB CCCn1nc(C(=O)OCC2=C(C(=O)OCC)[C@@H](c3ccccc3)NC(=O)N2)c2ccccc2c1=O 12922485 IHDSIJLPMCZFGY-OAQYLSRUSA-N 490.516 2.835 0 40 JFAB COc1cccc(NC(=O)N2CCC(NC(=O)[C@H](Cc3ccc(OC)cc3OC)NC(C)=O)CC2)c1 13085349 YMUJVYWPHKLCPL-QHCPKHFHSA-N 498.580 2.572 0 40 JFAB C[C@@H](NC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccc(F)cc1 14111473 TWTAXOJRHVAEPK-MRXNPFEDSA-N 481.977 2.970 0 40 JFAB O=C(NCC1(N2CCOCC2)CCCCC1)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 14199692 NLDXNIYYXQXWCK-UHFFFAOYSA-N 485.597 2.517 0 40 JFAB O=C(NC(=S)N1CCN(c2c(F)c(F)c(F)c(F)c2F)CC1)c1ccc2c(c1)OCO2 16431066 XCGNWRZRXTYALN-UHFFFAOYSA-N 459.396 2.948 0 40 JFAB COc1ccc(CN2CCN(Cc3cc(=O)n4c5c(sc4n3)CCCC5)CC2)cc1OC 22791887 IMYPNNYZKZXRKK-UHFFFAOYSA-N 454.596 2.970 0 40 JFAB CCN1CCN(c2ccc(NC(=O)CN3CCN(CC(=O)Nc4cccc(C)c4C)CC3)cc2)CC1 22799020 BAUAEPOYPGXJJR-UHFFFAOYSA-N 492.668 2.640 0 40 JFAB CC(C)CCNC(=O)C(=O)NC[C@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1 22851524 WCGNWDNXDFSOBP-JOCHJYFZSA-N 484.572 2.696 0 40 JFAB Cc1nn(-c2ccccc2)c(C)c1CC(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 23797623 OCKXODKERUDMLA-DEOSSOPVSA-N 460.534 2.542 0 40 JFAB O=C(CCn1ncc(=O)c2ccccc21)OCc1nc2ccccc2c(=O)n1Cc1ccco1 32858453 ZLMXJGOCLGHZTL-UHFFFAOYSA-N 456.458 2.881 0 40 JFAB COc1cc2nc(CSCCNC(=O)Cc3ccc4c(c3)OCCCO4)[nH]c(=O)c2cc1OC 36365184 ZZBXKUUHXKRVQI-UHFFFAOYSA-N 485.562 2.694 0 40 JFAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)N1CCc2[nH]cnc2[C@@H]1c1cccc(OC)c1OC 36592848 YSVIVDAIQRUAAN-KNQAVFIVSA-N 464.522 2.868 0 40 JFAB biogenic CCC1(CC)NC(=O)N(CC(=O)Nc2nnc(SCC(=O)Nc3ccc(C)cc3C)s2)C1=O 49632640 LAGGIZGRRFBYNE-UHFFFAOYSA-N 490.611 2.935 0 40 JFAB CC[C@H](Cn1nc(-c2cccs2)ccc1=O)NC(=O)C[C@@H]1NC(=O)c2cc(OC)ccc21 57730782 JHJAKKJOYRMGRH-KUHUBIRLSA-N 452.536 2.750 0 40 JFAB Cc1cc(NC(=O)CNC2(c3ccc(Br)cc3)CC2)n([C@H]2CCS(=O)(=O)C2)n1 58297213 CJPGPZUWCCTWDD-INIZCTEOSA-N 467.389 2.531 0 40 JFAB CC(C)CN(C(=O)CN[C@@H](C)[C@H]1C[C@H]2CC[C@H]1C2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 102331103 MRZWDQLIRRHNCM-ZIBCJSCZSA-N 467.614 2.570 0 40 JFAB C[C@H](C(=O)NCc1cccnc1)N(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O 222707669 YWKBDVPCPUJFLG-OAQYLSRUSA-N 494.617 2.577 0 40 JFAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 223103958 VRKXLLFEMVLFBO-ZWKOTPCHSA-N 493.601 2.932 0 40 JFAB COc1cccc(CN(C(=O)CN(c2cccc(F)c2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)c1 224437712 PNJNSKUKQQTZKA-SFHVURJKSA-N 493.601 2.790 0 40 JFAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 225551582 VCAXJJUFMFWFRP-MRXNPFEDSA-N 491.997 2.817 0 40 JFAB CC(=O)N1[C@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2C(=O)CNC(=O)c1cncc(O)c1 257281035 ONJKLKCTIBJECL-KLWMKENUSA-N 476.577 2.519 0 40 JFAB COc1ccccc1Cc1ccc(C(=O)N2CCC[C@@H](Cc3cc(C(N)=O)nc(C)n3)C2)cn1 257283871 PAFVHXCQNHHAQN-SFHVURJKSA-N 459.550 2.973 0 40 JFAB COc1cc2c(=O)c(-c3ccc(OC(C)=O)cc3)coc2cc1OC(=O)C[C@H](OC)C(=O)O 263583576 LDVCXBOYCFFTMG-FQEVSTJZSA-N 456.403 2.789 0 40 JFAB CCCOc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)NCCN3CCOCC3)CC2=O)cc1 408576333 GLLPLFCIBQYCEM-HXUWFJFHSA-N 494.592 2.529 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1ccc(C)c(C(=O)NCC(C)C)c1 408593860 OQIZGLOUTKNULU-UHFFFAOYSA-N 464.540 2.985 0 40 JFAB CCOCCCNC(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1 409136443 ZAALQJZKMNAKDW-UHFFFAOYSA-N 480.583 2.841 0 40 JFAB COc1cc(CNC[C@@]2(O)CCN(c3cc(C)ncn3)C2)ccc1OCCN1CCC(C)CC1 585274155 SPQUKKXPBQELTL-SANMLTNESA-N 469.630 2.635 0 40 JFAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(Br)cc1 643564 OIWSRDNHGZISPP-UHFFFAOYSA-N 468.325 2.510 0 40 JFAB Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)ccc12 2112446 UCMYMHYMEZXQKD-DEOSSOPVSA-N 494.544 2.721 0 40 JFAB biogenic O=C(OCC(=O)N1CCc2ccccc21)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl 3316325 RMGVBRFOQSXETI-UHFFFAOYSA-N 499.372 2.760 0 40 JFAB CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)OCC(=O)Nc1ccccc1Cl 3362531 LWDFPLNRXUHHKG-FQEVSTJZSA-N 482.942 2.596 0 40 JFAB O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)NN1C(=O)NC2(CCCCC2)C1=O 3407387 YNTITYAVTREILS-UHFFFAOYSA-N 480.550 2.964 0 40 JFAB CCOC(=O)CNC(=O)CSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccccc1C 4057391 SVPCCJAKQOMNNZ-UHFFFAOYSA-N 497.602 2.772 0 40 JFAB COc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H](C2)c2c(NC(=O)c4ccco4)ccc(=O)n2C3)cc1 5438045 GDKIHDKFSFYSOW-JKSUJKDBSA-N 469.519 2.510 0 40 JFAB biogenic,in-vitro CCc1ccc2[nH]c(=O)c(CN(CCO)S(=O)(=O)c3c(C)ccc4nsnc34)cc2c1 6197750 KSPZENNOKSOEKW-UHFFFAOYSA-N 458.565 2.587 0 40 JFAB Cn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)Nc1ccc(N2CCOCC2)cc1 6444332 UNEZGKLGPGKZPQ-UHFFFAOYSA-N 466.567 2.564 0 40 JFAB O=C(NCCc1ccc(F)cc1)C(=O)NC[C@@H](c1cccs1)S(=O)(=O)c1cccs1 8601443 CCUAVGUWVVGQFE-KRWDZBQOSA-N 466.581 2.939 0 40 JFAB COc1ccc(C(=O)N(Cc2ccccc2)S(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1 8834604 PRVWIYOFOIKRDP-UHFFFAOYSA-N 465.531 2.917 0 40 JFAB Cc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccc3c(c2)OCO3)cc1 9094869 CFOSDSKJBWHSKV-OAQYLSRUSA-N 452.532 2.930 0 40 JFAB COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)N3CC[C@H](C)[C@H]4CCCC[C@H]43)=C2)cc1OC 9290134 JIXVCQKQWSIIOC-KVSKMBFKSA-N 461.584 2.994 0 40 JFAB Cc1ccc(C(=O)O)cc1NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 9495808 LIYNJARVWXIQRL-UHFFFAOYSA-N 460.508 2.504 0 40 JFAB C[C@H](Sc1nnc(N2CCOCC2)n1Cc1ccccc1)C(=O)N1CC(=O)Nc2ccccc21 9513901 WLRWPFLNCQXOFK-KRWDZBQOSA-N 478.578 2.629 0 40 JFAB C[C@H]1CCc2c(sc(NC(=O)COC(=O)/C=C/c3ccc4c(c3)OCCO4)c2C(N)=O)C1 9819240 ONNRYFRBLNZJFC-LVDDQXARSA-N 456.520 2.938 0 40 JFAB COc1ccc(-c2nnc3n(Cc4ccc(Br)cc4)c4c(=O)[nH]c(=O)n(C)c4n23)cc1 9827684 JDXBKWVYAJLWQJ-UHFFFAOYSA-N 481.310 2.557 0 40 JFAB O=C(Nc1ccccc1)C1CCN(CC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)CC1 9861485 TWJYTOQSMAOPMU-QFIPXVFZSA-N 455.580 2.557 0 40 JFAB Cc1cc(C(=O)CN2C(=O)N[C@](C)(c3cc4ccccc4o3)C2=O)c(C)n1[C@H]1CCS(=O)(=O)C1 9908585 CLGYYDMAWDEJHW-BXKMTCNYSA-N 483.546 2.861 0 40 JFAB O=C(c1c[nH]c(=S)n1-c1ccccc1)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 9916260 WIUWNCQQGSWWNH-UHFFFAOYSA-N 464.519 2.960 0 40 JFAB CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)C[C@H](NC(N)=O)c1ccc(Cl)cc1 12676876 AUXYMOKFGHLFNT-KRWDZBQOSA-N 460.918 2.698 0 40 JFAB CC(C)[C@H](NC(=O)C1CCCCC1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1 12729919 AFTZLAPYBORKEB-FQEVSTJZSA-N 471.570 2.519 0 40 JFAB COc1ccc(C(=O)Nc2ccccc2C(=O)NCC(=O)C(C)(C)C)cc1S(=O)(=O)NC(C)C 12781437 RREYMGFCUDUUEO-UHFFFAOYSA-N 489.594 2.979 0 40 JFAB CN(CC(=O)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1)C(=O)c1ccco1 12793738 HUNXNJWGDYUXFR-UHFFFAOYSA-N 493.891 2.557 0 40 JFAB CCc1c(C)nc2ncnn2c1N1CCC[C@H](C(=O)NCCc2ccc(OC)c(OC)c2)C1 13085963 SVZWLXHYMNPOBK-SFHVURJKSA-N 452.559 2.588 0 40 JFAB COC(=O)c1ccc(CNC(=O)[C@@H](NC(=O)c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1 13098070 PIDZXSYUOCNIFU-FQEVSTJZSA-N 458.511 2.570 0 40 JFAB O=C(NCc1ccc(N2CCCC2=O)cc1)c1ccc(S(=O)(=O)NCc2ccco2)cc1 13165233 BFMLXDPLXKZUCB-UHFFFAOYSA-N 453.520 2.815 0 40 JFAB CC(C)[C@H](C(=O)NC1CCCC1)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(F)cc1 13503097 DWONFCJWQPMREA-JOCHJYFZSA-N 479.574 2.809 0 40 JFAB COc1cc([C@H]2NC(=S)N[C@](O)(C(F)(F)F)[C@@H]2C(=O)c2cccs2)cc(OC)c1O 13555285 LMEPSFLTZMBAJG-OGHNNQOOSA-N 462.471 2.740 0 40 JFAB CC(C)[C@H](NC(=O)c1cccs1)C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 14117770 FOTMMVFOLQVNTR-INIZCTEOSA-N 476.045 2.751 0 40 JFAB COc1cc(OC)c(C2=CCN(C(=O)c3ccc(CCNS(C)(=O)=O)cc3)CC2)c(OC)c1 14197219 ISAUKVJDQJPUSO-UHFFFAOYSA-N 474.579 2.734 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C[C@@H](NC(N)=O)c1ccccc1 14322362 ZYRAGPVBJRXOES-GOSISDBHSA-N 460.556 2.608 0 40 JFAB COC(=O)c1ccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1 16742476 YGEVNKCXZZPLGJ-JOCHJYFZSA-N 480.492 2.986 0 40 JFAB COc1ccc(NC(=O)CSc2ncc(CO)n2CC(=O)NCc2ccc(F)cc2)cc1 16954089 KRRZAKQPGCLOEF-UHFFFAOYSA-N 458.515 2.570 0 40 JFAB COc1ccccc1-c1nnc(NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)o1 17247359 JJCJDJQEKSWWJV-GASCZTMLSA-N 472.523 2.795 0 40 JFAB COC(=O)[C@]1(c2ccccc2)N[C@@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]21 19592408 BYCNFUAPZHZIRN-NBCVKUGOSA-N 486.480 2.640 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)N3C[C@@H](C)C[C@H](C)C3)CC2)cc1C 21611322 NDEIDCIQKWCKNJ-IRXDYDNUSA-N 450.601 2.752 0 40 JFAB Cc1ccc(NC(=O)[C@@H](C)N2CCN(CC(=O)N3CCCCC3)CC2)c(Br)c1 22930488 ZKIVPMYDUQVWCZ-QGZVFWFLSA-N 451.409 2.715 0 40 JFAB COC(=O)c1ccc(Cl)c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)c1 24040265 NINCMAIEJIXSAB-UHFFFAOYSA-N 452.916 2.708 0 40 JFAB CCOC(=O)c1cnc(SCC(=O)Nc2ccc(I)cc2C)nc1N 25135669 KCDKJABODKRPMJ-UHFFFAOYSA-N 472.308 2.879 0 40 JFAB CCN(CC)C(=O)N1CCN(C(=O)c2cc(NC(=O)c3cc(OC)cc(OC)c3)ccc2O)CC1 31501392 SFIZXPZPRJFBPS-UHFFFAOYSA-N 484.553 2.881 0 40 JFAB CCCc1ccc([C@@]2(C)NC(=O)N(CC(=O)c3ccc(N(C)S(C)(=O)=O)cc3)C2=O)cc1 32724318 SVYVJJZUGFLKMR-HSZRJFAPSA-N 457.552 2.685 0 40 JFAB CCN(CC)S(=O)(=O)N1CCN(CC(=O)Nc2ccccc2Oc2ccc(C)cc2)CC1 36413112 VGEOPUYLTQKKCB-UHFFFAOYSA-N 460.600 2.930 0 40 JFAB CCCCn1c(=O)n(CC(=O)Nc2c(CC)cccc2CC)c(=O)c2c1nc(CO)n2CCC 37868128 UQJCXCKRMGOHFH-UHFFFAOYSA-N 469.586 2.826 0 40 JFAB COc1ccc(CN2CCc3c(O)nc(N4CCC(C)CC4)nc3C2)cc1CN1CCOCC1 57731368 ZOIMVGOJMGTXEK-UHFFFAOYSA-N 467.614 2.818 0 40 JFAB CCCNC(=O)[C@H]1CCCN(CC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)C1 58434466 WJWYANTZGJQJFL-INIZCTEOSA-N 456.509 2.719 0 40 JFAB CCOc1cc([C@@H]2NC(=O)NC(CN3CCN(c4ccc(C)cc4)CC3)=C2C(=O)OC)ccc1O 67285789 WRNMHUYBFVYOPO-DEOSSOPVSA-N 480.565 2.703 0 40 JFAB COc1ccc([C@H](C)NC(=O)Cn2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)c3sccc32)cc1 67673627 MRZIZARXDMMBAB-HNNXBMFYSA-N 493.541 2.888 0 40 JFAB COc1cc(C(=O)N2[C@H](C(=O)O)COC23CCN(Cc2ccccc2)CC3)cc(OC)c1OC 71980598 YUQBFGRTEOPBIF-IBGZPJMESA-N 470.522 2.630 0 40 JFAB CCCCS(=O)(=O)Nc1ccc([C@H]2OCC(=O)N(Cc3ccc(F)cc3)[C@@H]2CO)cc1 72321398 RKWZIACNMSNHGY-IFMALSPDSA-N 450.532 2.829 0 40 JFAB biogenic,in-vitro CCCCCn1c(CCC(=O)NCc2ccc3c(c2)OCO3)nc2c1c(=O)[nH]c(=O)n2CCCC 89953504 QTJKLNARIUTPAV-UHFFFAOYSA-N 483.569 2.854 0 40 JFAB CCOC(=O)/C=c1\s/c(=C/c2ccc(F)cc2)c(=O)n1Cc1cc(C(C)=O)ccc1OCC 96794279 QQLCNHKXIMECLE-GRWUYADLSA-N 469.534 2.871 0 40 JFAB COc1cccc(C(=O)COC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 101021782 XIFSVJBSGJOGLU-PDVDRFNYSA-N 459.498 2.840 0 40 JFAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 223730065 USQUFUWTVAWWIZ-LJQANCHMSA-N 457.596 2.929 0 40 JFAB COc1ccccc1OC[C@@H](C)NS(=O)(=O)c1nnc(NC(=O)c2ccc(C)cc2)s1 224637033 AUGDEHQCJJKUMO-CQSZACIVSA-N 462.553 2.853 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O 225390370 JNWLDIQBTFOODR-MRXNPFEDSA-N 482.002 2.586 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NCCSC1CCCCC1 225568182 LRGNIOSVJRNVOF-UHFFFAOYSA-N 470.657 2.831 0 40 JFAB Cc1cc(=O)[nH]c(-c2cccc(NC(=O)COc3ccc(S(=O)(=O)N4CCCC4)cc3C)c2)n1 226053487 LBNLRKOPWSRQTN-UHFFFAOYSA-N 482.562 2.856 0 40 JFAB Cc1ccc2nccc(N3CCC(O)(CN(C)C(=O)c4ccc(OCCCN)cc4)CC3)c2n1 257235549 GYGJBJFMFGZELO-UHFFFAOYSA-N 463.582 2.769 0 40 JFAB Cc1cc(C)c(C)c(OC[C@@]2(O)CN(CC3(O)CCN(c4ccccc4F)CC3)CC[C@@H]2O)c1 585287590 PFBRDYWAWGEDGK-BDYUSTAISA-N 472.601 2.959 0 40 JFAB COCC12CCCCN(C(=O)c3cnn(C)c3)CCOc3ccccc3C(=O)N(CC1)CC2 643578466 CTLBUUSKKGQETL-UHFFFAOYSA-N 454.571 2.994 0 40 JFAB O=C(Cc1ccccc1F)N1C[C@@H](O)C[C@H]1C(=O)N1CCC[C@@H]1C[C@H](O)c1ccc(F)cc1 1636811438 MUJQDCCPXZAHAQ-VAPSRWTKSA-N 458.505 2.584 0 40 JFAB CC(=O)N1CC[C@H]2NC(=O)CNC(=O)C3(CCCC[C@H]2C1)CCN(Cc1ccccc1Cl)CC3 1848354588 RJHRJWNFTYMAIB-JTHBVZDNSA-N 489.060 2.966 0 40 JFAB COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)cc3)c(=O)n2[C@@H]1c1ccc(C(=O)OC)cc1 1466881 ZGBMVKOZOSALKT-UBXANZILSA-N 462.527 2.503 0 40 JFAB COc1cccc(/C=C2/SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)c1OCC(=O)O 2124048 SGCJTBABFGDQPM-YBFXNURJSA-N 482.514 2.780 0 40 JFAB CCCCn1c(SCn2nnc3ccccc3c2=O)nc2cc(C(=O)OC)ccc2c1=O 3370429 NSOALHAHEGYRRT-UHFFFAOYSA-N 451.508 2.838 0 40 JFAB Nn1c(SCC(=O)Nc2c(Cl)cc(S(N)(=O)=O)cc2Cl)nnc1C1CCCCC1 3431812 MUQKAMNQNBVDNS-UHFFFAOYSA-N 479.415 2.725 0 40 JFAB COc1ccccc1CNC(=O)C(=O)NC[C@@H](c1cccs1)S(=O)(=O)c1cccs1 8601478 UOFXLFNPUOTEHF-KRWDZBQOSA-N 464.590 2.766 0 40 JFAB COc1ccc(C(=O)CCNc2ccc(S(=O)(=O)Nc3cc(OC)nc(OC)n3)cc2)cc1 8695399 CYSKNXVCBOCNCG-UHFFFAOYSA-N 472.523 2.988 0 40 JFAB COc1cc(Br)c(CC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)cc1OC 8981945 YFKZMLNQFPEXFD-UHFFFAOYSA-N 457.346 2.898 0 40 JFAB O=C1C[C@@H](CNS(=O)(=O)c2ccc(Br)cc2)CN1c1ccc2c(c1)OCO2 9037307 QBWSOYWDLCDCOU-LBPRGKRZSA-N 453.314 2.509 0 40 JFAB CCn1cnc2c1c(=O)n(CC(=O)N[C@@H]1CC[C@@H]3CCCC[C@@H]3C1)c(=O)n2Cc1ccccc1 9156573 ZCWIQUKNBYBGJV-PWRODBHTSA-N 463.582 2.903 0 40 JFAB CCCCN1C(=O)c2ccc(C(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3OC)cc2C1=O 9383984 GLYTVPCLZLQCAP-UHFFFAOYSA-N 459.524 2.594 0 40 JFAB CCOC(=O)C1=C(Cn2nnc(-c3cccc(OC)c3)n2)NC(=O)N[C@@H]1c1ccc(Cl)cc1 9588755 KREFJQQFZXOCST-LJQANCHMSA-N 468.901 2.873 0 40 JFAB CCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)NC(C)(C)C 9615117 WOGANLKPTRATTE-UHFFFAOYSA-N 454.394 2.997 0 40 JFAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)C1=O 9715211 VSYKBPWTZPZTFL-DEOSSOPVSA-N 484.578 2.657 0 40 JFAB C[C@H](NC(=O)CSc1nnc(C[C@H]2CCS(=O)(=O)C2)n1C)c1ccc2ccccc2c1 9862105 WSPFNOJUXICMQN-JKSUJKDBSA-N 458.609 2.915 0 40 JFAB COc1ccc(NC(=O)c2ccccc2NC(=O)CSc2nnnn2C[C@H]2CCCO2)cc1 9884172 MSVGTJDBDIVVSO-QGZVFWFLSA-N 468.539 2.844 0 40 JFAB COC(=O)c1sccc1NC(=O)CSc1nnc(N2CCOCC2)n1-c1ccccc1 10200602 VRMFYUVMWNJSHR-UHFFFAOYSA-N 459.553 2.683 0 40 JFAB O=C(COC(=O)COc1ccc2ccc(=O)oc2c1)Nc1cc(Cl)ccc1-n1cncn1 10987974 LQHLLSPTVJSHNS-UHFFFAOYSA-N 454.826 2.588 0 40 JFAB Cc1ccc(NS(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2C)cc1Br 11858281 GASKLJLCCHYUQD-UHFFFAOYSA-N 473.370 2.933 0 40 JFAB COC(=O)c1ccc2c(=O)n(CCCC(=O)N3CCN(Cc4ccccc4)CC3)c(=S)[nH]c2c1 12415905 MKIAOYWIHWGIID-UHFFFAOYSA-N 480.590 2.970 0 40 JFAB CCn1c(CCC(=O)NCc2ccc(OC)c(OC)c2)nc2cc(S(=O)(=O)N(C)C)ccc21 12556664 PJRRGZXLLZQGSH-UHFFFAOYSA-N 474.583 2.573 0 40 JFAB COC(=O)c1ccc([C@@H]2[C@@H](C(=O)OCC(C)C)C(=O)C[C@@](C)(O)[C@@H]2C(=O)OCC(C)C)cc1 12661067 KCYAMSVWSIIKMK-IZZGNVEXSA-N 462.539 2.911 0 40 JFAB C[C@H]1C[C@@H]1c1ccc(CN(C)C(=O)c2cc(=O)[nH]c3ccc(S(=O)(=O)N4CCOCC4)cc23)o1 12762416 WPZYPDAHANTNHK-YJBOKZPZSA-N 485.562 2.538 0 40 JFAB C[C@H](OC(=O)CCNS(=O)(=O)c1cccc(Cl)c1)C(=O)N1c2ccccc2NC(=O)C1(C)C 12810032 WQSXUOBZURWXKA-AWEZNQCLSA-N 493.969 2.704 0 40 JFAB COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1 12845320 OGPNMMXOFLBJTD-UHFFFAOYSA-N 460.552 2.574 0 40 JFAB CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)OCC(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O 12908764 LAHDPMOYFMFKQA-GOSISDBHSA-N 466.556 2.524 0 40 JFAB CC(=O)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)NC1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 13564849 NECNPELLJPEFCB-NRFANRHFSA-N 499.967 2.635 0 40 JFAB CCOC(=O)N1CCN(C(=O)c2ccc(CN(c3cccc(C)c3)S(C)(=O)=O)cc2)CC1 13678682 HBHOZAQORCZVFT-UHFFFAOYSA-N 459.568 2.876 0 40 JFAB O=C(CCS(=O)(=O)c1ccccc1)Nc1nnc([C@H]2CC(=O)N(c3ccccc3)C2)s1 13944628 FZMJQELLBSKWKA-HNNXBMFYSA-N 456.549 2.861 0 40 JFAB O=C(CN1CCC[C@@H]1c1ccc2c(c1)OCCO2)N1CCN(Cc2ccc3c(c2)OCO3)CC1 14070135 PWXVIBNITWPPDZ-OAQYLSRUSA-N 465.550 2.668 0 40 JFAB COc1ccc(C(=O)N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)cc1OC 14232640 IUXZPWANWLYQQX-UHFFFAOYSA-N 469.357 2.613 0 40 JFAB COc1cc(NC(=O)c2ccc(N3C(=O)[C@H](C)CS3(=O)=O)cc2Cl)cc(OC)c1OC 15858476 GKRUMRMLMPAKBP-LLVKDONJSA-N 468.915 2.931 0 40 JFAB CS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1nc(-c2ccc3c(c2)OCO3)cs1 16091260 SLDCVDQPGDZHTA-KRWDZBQOSA-N 457.533 2.864 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(F)cc1 16682418 ONJKAAPXYSBORD-PRWBYUBPSA-N 468.506 2.652 0 40 JFAB CCc1cc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(OC)c(CC)c3)CC2)ccc1OC 16780551 DBZFQTIJBQRFLX-UHFFFAOYSA-N 496.651 2.914 0 40 JFAB O=C(N[C@H]1CCS(=O)(=O)C1)c1ccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1 17636927 AZDUHTWRIHCHCL-ZDUSSCGKSA-N 463.364 2.711 0 40 JFAB COc1cccc(-c2nnc(SCC(=O)NCCCN3CCOCC3)n2-c2ccccc2)c1 19862986 DQWAIKDRYIDXLT-UHFFFAOYSA-N 467.595 2.874 0 40 JFAB CCOc1ccccc1NC(=O)Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2nn(CC)cc21 21713684 JULKQNLWZJDUNE-UHFFFAOYSA-N 465.485 2.604 0 40 JFAB Cc1nn(-c2ccccc2)c(Cl)c1C(=O)OCC(=O)NN1C(=O)NC2(CCC(C)CC2)C1=O 21747791 LSZNKLIFABWTCL-UHFFFAOYSA-N 473.917 2.523 0 40 JFAB COc1ccc(-c2nnc3sc(SCC(=O)Nc4cc(OC)ccc4OC)nn3c2=O)cc1 27546519 QRXJZAFWWTWGDD-UHFFFAOYSA-N 485.547 2.970 0 40 JFAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)cc([N+](=O)[O-])c3OC(C)=O)C2=O)o1 34856920 NPXDANZETUZLGM-MLPAPPSSSA-N 463.786 2.646 0 40 JFAB CC(=O)N[C@@H](CC(=O)N1CCN(CC(=O)Nc2c(C)cccc2C)CC1)c1ccc(C)cc1 35262663 HIUBTYZVJJSGFB-QHCPKHFHSA-N 450.583 2.962 0 40 JFAB COc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1 35268007 DNQYPBRUDMZQTD-UHFFFAOYSA-N 457.474 2.659 0 40 JFAB Cc1nc(NC(=O)CSc2nnc(CCc3nc4ccccc4[nH]3)o2)sc1C(=O)N(C)C 49448569 MACLXVLJRWCVLA-UHFFFAOYSA-N 471.568 2.929 0 40 JFAB COc1ccccc1CNC(=O)C(=O)NC[C@@H](c1ccco1)N1CCN(c2ccccc2)CC1 56945304 BDOUUGBCLFDHOH-QFIPXVFZSA-N 462.550 2.584 0 40 JFAB CCOC(=O)C1=C(CN2CCC(C(=O)OCC)CC2)NC(=O)N[C@H]1c1ccc(OCC)c(OC)c1 67286710 SQOALTDGOVMJGT-QFIPXVFZSA-N 489.569 2.540 0 40 JFAB CN[C@H](C)C(=O)N[C@@H](C(=O)N1CCC[C@@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1 84725109 WZRFLSDVFPIXOV-OZOXKJRCSA-N 498.653 2.808 0 40 JFAB CCOC(=O)C1=C(CN2CCC[C@@H](C(=O)OCC)C2)NC(=O)N[C@H]1c1ccccc1OCC 106615588 NVGDSRQUOXYCCK-IERDGZPVSA-N 459.543 2.532 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCCOc1cccc2ccccc12 108336268 ANKYXNCJSBIRNB-UHFFFAOYSA-N 454.548 2.978 0 40 JFAB Cc1ccc(-c2noc(CNC(=O)[C@H](C)N(c3ccc(F)c(F)c3)S(C)(=O)=O)n2)cc1 223358896 RJNDHYGEFSSQMP-ZDUSSCGKSA-N 450.467 2.794 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 223387143 VIKAOBFKUFICEO-NRFANRHFSA-N 475.611 2.631 0 40 JFAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1 408625245 RPOSOQZKCIMRBE-INIZCTEOSA-N 451.976 2.754 0 40 JFAB C[C@@H](CNC(=O)CSCC(=O)NC[C@@H](C)N1CCc2ccccc21)N1CCc2ccccc21 533811881 KLQLZIJGWPJXCS-BGYRXZFFSA-N 466.651 2.854 0 40 JFAB CN(C)S(=O)(=O)c1cc(NC(=O)CN2C(=O)c3ccccc3N3C(=O)CC[C@@]23C)ccc1Cl 642125859 LQDRZKXUROLKKO-QFIPXVFZSA-N 490.969 2.528 0 40 JFAB CCc1ccc(O[C@H](C)C(=O)N2CCN(C(=O)c3cc(Cn4cc(C)cn4)on3)CC2)cc1 1629027171 HMSFCDSZMWDCOP-GOSISDBHSA-N 451.527 2.542 0 40 JFAB CN(C[C@]1(O)CCN(c2ncccn2)C1)C(=O)CCCn1c(C(F)(F)F)nc2ccccc21 2037884014 NOBHCDAEPPZELF-OAQYLSRUSA-N 462.476 2.725 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OC)c(=O)n2[C@@H]1c1ccccc1OC 1187716 NIYVMROROSQKHJ-FBHQFGEZSA-N 494.569 2.824 0 40 JFAB CCOC(=O)Cn1nnnc1CN(Cc1ccc(OC)cc1)Cc1cc2cc(CC)ccc2[nH]c1=O 8617362 PHMQRVSWXLAVOU-UHFFFAOYSA-N 490.564 2.851 0 40 JFAB COc1ccc(OC)c([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCCN(C)C)CC(=O)N32)c1 8917812 IJHKUZDYCSIZBQ-NVQXNPDNSA-N 476.577 2.822 0 40 JFAB biogenic CCOc1ccc(-n2c(SCC(=O)NC(=O)NCCOC)nnc2-c2cccc(OC)c2)cc1 9506858 AODMFWSDSAHLQH-UHFFFAOYSA-N 485.566 2.906 0 40 JFAB O=C(CSc1ccc(S(=O)(=O)N2CCCC2)cn1)Nc1ccc(N2CCCC2=O)cc1 9513130 DFMVEUNRIBCJKG-UHFFFAOYSA-N 460.581 2.724 0 40 JFAB Cn1c(=O)c2c(SCC(=O)N3CCc4ccccc43)nc(-c3ccccc3F)nc2n(C)c1=O 9517588 LSKQEPZVRMSTNQ-UHFFFAOYSA-N 477.521 2.515 0 40 JFAB CC(C)C[C@@]1(C)NC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)C1=O 9612981 FANIETVCACLVBZ-HSZRJFAPSA-N 472.567 2.807 0 40 JFAB CCS(=O)(=O)c1ccc(-c2ccc(NS(=O)(=O)c3ccc(OC)c(F)c3)cc2)nn1 9650610 UWRKAZDOFKEOII-UHFFFAOYSA-N 451.501 2.886 0 40 JFAB COc1ccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(C(C)C)cc4)C(=O)[C@@H]32)cc1OC 9836061 COHCLPJLICIBIM-LEWJYISDSA-N 451.483 2.759 0 40 JFAB COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3cccc(F)c3)n2C)cc1OC 9973363 MAWJIEXNGUHGSY-UHFFFAOYSA-N 459.503 2.632 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3csc4c3CCCC4)CC2)cc1OC 10219829 QZZZLVDHVLQSRN-UHFFFAOYSA-N 450.582 2.791 0 40 JFAB C[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)CNc3ccc(F)c(F)c3F)cc2)C[C@@H](C)O1 11041465 GRSYOXJCXLZJAQ-CHWSQXEVSA-N 457.474 2.952 0 40 JFAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(C/C=C/c3ccccc3)CC1)n2Cc1ccccc1Cl 12531558 LSEGQVMRTRMPHD-JXMROGBWSA-N 490.995 2.960 0 40 JFAB Cn1ccnc1[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccccc1F 12550975 AUHHVTLBGTXXPW-OAQYLSRUSA-N 456.543 2.866 0 40 JFAB C[C@@H](Sc1nnc(C2CC2)n1C1CC1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 12569222 KFCRLPFYBMNFQS-CQSZACIVSA-N 477.612 2.631 0 40 JFAB Cc1cccc(N2CCN(CC(=O)N3CCCc4cc(S(=O)(=O)N(C)C)ccc43)CC2)c1C 12588678 BSWDZGHNURGUKG-UHFFFAOYSA-N 470.639 2.655 0 40 JFAB O=C(c1ccc(Cl)cc1)N1CCC(C(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)CC1 12794772 KZTPAIAESUZYLP-HSZRJFAPSA-N 497.979 2.703 0 40 JFAB Cc1nn(C)c(=O)c(-c2nnn(CC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)c1C 12811259 DOELACWGZMVUQT-UHFFFAOYSA-N 475.353 2.727 0 40 JFAB C[C@@H](C(=O)NC1CCCCCC1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 12997676 NNRFOWTVSXBLMY-INIZCTEOSA-N 472.449 2.983 0 40 JFAB COCCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC1CCCC1)c1cc(OC)cc(OC)c1 13029614 DCPSXSSWZLALSY-RUZDIDTESA-N 495.580 2.724 0 40 JFAB O=C(COC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)Nc1ccc2c(c1)OCCO2 13148425 YPIXCUNBHZLBOH-UHFFFAOYSA-N 482.514 2.732 0 40 JFAB Cn1c(=O)n([C@@H](Cc2ccccc2)C(=O)NCc2ccc3c(c2)OCO3)c(=O)c2ccccc21 13591351 IBLFACRGVAEHMX-NRFANRHFSA-N 457.486 2.529 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCNC(=O)c1ccccc1C 14245021 XPLYKZDEJZVUCX-UHFFFAOYSA-N 459.568 2.937 0 40 JFAB Cc1cn2c(=O)c(C(=O)Nc3ccccc3NC(=O)c3cnc4sc(C)cn4c3=O)cnc2s1 16689647 CXUKHYDQCAXGCX-UHFFFAOYSA-N 492.542 2.947 0 40 JFAB COc1ccc(OCC(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2ccc(Cl)cc2)cc1 16837439 BNMUKBGIRQVAHP-UHFFFAOYSA-N 480.970 2.767 0 40 JFAB COc1c2c(cc3c1[C@@H](c1c(O)[nH]c(=O)n([C@@H](C)CCc4ccccc4)c1=O)N(C)CC3)OCO2 17112747 QFNGFUUGROOADX-BTYIYWSLSA-N 479.533 2.751 0 40 JFAB biogenic CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3cccc(OC)c3)CC2)N[C@@H]1c1cccc(Cl)c1 20801723 NYKRTIRQGUPYBL-LEWJYISDSA-N 470.957 2.877 0 40 JFAB CN(C(=O)COC(=O)c1ccccc1Nc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 21940293 WNLDSPWEQKGNJT-UHFFFAOYSA-N 499.527 2.731 0 40 JFAB CS(=O)(=O)/N=C(\O)CCC/C=C\C[C@@H]1C(=O)C[C@H](O)[C@@H]1/C=C/[C@@H](O)COc1ccccc1 27640275 UQZVCDCIMBLVNR-DQQQIRRFSA-N 465.568 2.581 0 40 JFAB COC(=O)[C@H](CC(C)C)NC(=O)C1CCN(S(=O)(=O)c2cccc3cc(C)cnc23)CC1 31573839 CNLWLFXFVQRISP-IBGZPJMESA-N 461.584 2.648 0 40 JFAB O=C(N[C@H](C(=O)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1)c1ccccc1)c1ccccc1 32847837 CMEXXRFDNJODDE-QFIPXVFZSA-N 499.539 2.969 0 40 JFAB O=C(NC1CCCCC1)C(=O)N(C[C@@H]1CCCO1)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccccc1F 33939794 LSFUSDITIMIMKV-ZRCGQRJVSA-N 489.588 2.619 0 40 JFAB Cc1ccc(NC(=O)CN2CCN(C(=O)C3CCN(C(=O)c4cccs4)CC3)CC2)cc1 35306215 BKBUNOQCTYTKGW-UHFFFAOYSA-N 454.596 2.692 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCc2csc(-c3ccsc3)n2)cc1 39983770 DHYFWXTVBJLKHB-UHFFFAOYSA-N 451.551 2.852 0 40 JFAB O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O)Nc1ccccc1 100399324 JHUCDCNAHWRACC-ZLDRXPSISA-N 470.525 2.833 0 40 JFAB COc1ccc(N2C(=O)[C@@H]3N=NN(CC(=O)Nc4cccc(C(F)(F)F)c4)[C@H]3C2=O)cc1OC 101169967 VGIKSWBCMOKSBF-QZTJIDSGSA-N 477.399 2.655 0 40 JFAB CCS(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc3c(c2)N(C(=O)c2ccc(OC)cc2)CC3)C1 222617547 NOUHTTRHTHQVFY-LJQANCHMSA-N 471.579 2.898 0 40 JFAB COc1ccc(OC)c(N(CC(=O)Nc2nnc(SCC(C)C)s2)S(C)(=O)=O)c1 223910328 RHHADCBKTKAFJI-UHFFFAOYSA-N 460.603 2.708 0 40 JFAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)c1 225519592 YPWIHXZWUDZXRG-KRWDZBQOSA-N 474.535 2.608 0 40 JFAB CC(C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 225691228 ZHJDRLJNQYXPHJ-KRWDZBQOSA-N 481.565 2.715 0 40 JFAB COc1ccc(CCNC(=O)[C@@H]2CN(C)C[C@H]2c2cccc(CNCc3cnc(OC)nc3)c2)cc1 257281198 OOBWVFAUAQIALA-IZZNHLLZSA-N 489.620 2.788 0 40 JFAB COc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1 260948255 RGRFHZJQOVNZNF-GOSISDBHSA-N 493.601 2.790 0 40 JFAB CCOc1ccc(N([C@@H](C)C(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)S(C)(=O)=O)cc1 408626359 WTDVIGHKPYMXKL-PXNSSMCTSA-N 489.594 2.787 0 40 JFAB Cc1cc(NC(=O)COC(=O)[C@@H](C)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c(C)cc1Br 408672723 ZPZKVBUJAGNKRA-AFGWGNBWSA-N 477.355 2.967 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3cc(C(=O)O)ccc3C)c(=O)n2[C@@H]1c1ccccc1 408875307 JFYWOVDJUDKXCN-CNSVBDKNSA-N 477.542 2.826 0 40 JFAB COc1ccc([C@H]2[C@H](NC(=O)c3ccc(F)cc3)C(=O)N/[N+]2=C\c2ccc(OC)c(OC)c2)cc1 409056033 QSUUVZAODSGVRN-MAANWLFQSA-O 478.500 2.868 0 40 JFAB O=S1(=O)C[C@@H](O)[C@H](N(c2cccc(O)c2)S(=O)(=O)c2ccc(C3CCCCC3)cc2)C1 575425018 WQBSCKOECSEHTA-FGZHOGPDSA-N 465.593 2.793 0 40 JFAB Cc1cc(OC[C@@]2(O)COCCN(CC3(O)CCN(c4cccc(F)c4)CC3)C2)ccc1F 585284741 ZNVKDWRUMQFHHN-VWLOTQADSA-N 462.537 2.747 0 40 JFAB COc1cc2c(cc1OC)CN(C(=O)[C@H](Cc1ccccc1)N1Cc3ccccc3C1=O)[C@H](C(N)=O)C2 604404066 AZURKTUDCMSTIA-ZEQRLZLVSA-N 499.567 2.710 0 40 JFAB biogenic CN1CCOc2ccccc2CCCCCC2(CCN(C(=O)CN3CCCC3=O)CC2)C1=O 643562152 FXJAGJZUHHAANJ-UHFFFAOYSA-N 455.599 2.872 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2[C@H]1c1cccs1 631644 MNHYOKMKEXYYDA-SQWSFHKJSA-N 470.572 2.877 0 40 JFAB O=c1[nH]c2cc3c(cc2cc1CN(CCN1CCOCC1)C(=S)NCc1ccccc1)OCCO3 891219 PKGZCUBQOUNWNT-UHFFFAOYSA-N 494.617 2.508 0 40 JFAB COc1cc(C(=O)NCC(=O)OCC(=O)Nc2cccc(Cl)c2C)cc(OC)c1OC 1911416 VMVKIHWVVAELQF-UHFFFAOYSA-N 450.875 2.586 0 40 JFAB O=C(CSc1nnc(-c2cccs2)n1C[C@@H]1CCCO1)NN1C(=O)NC2(CCCCC2)C1=O 3407359 SPWSAYITOJQGKX-AWEZNQCLSA-N 490.611 2.564 0 40 JFAB CCOC(=O)c1c(NC(=O)COC(=O)c2cccc(S(=O)(=O)N(C)C)c2)sc(C)c1C 3433533 XPPVZBGAZGBGAI-UHFFFAOYSA-N 468.553 2.587 0 40 JFAB CC(=O)c1cccc(NC(=O)[C@@H](C)OC(=O)[C@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)c1 8762261 WQEHTVHOAQZCJI-AEFFLSMTSA-N 483.546 2.621 0 40 JFAB COc1ccc(C(=O)OCc2cc(=O)n3ccsc3n2)cc1S(=O)(=O)N(C)Cc1ccccc1 8986688 GDJWTPAHUJWYHS-UHFFFAOYSA-N 499.570 2.942 0 40 JFAB COc1cc(OC)c(OC)cc1/C=C/C(=O)OCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O 9124744 MMPWFQIEPQNWSW-VAWYXSNFSA-N 481.505 2.705 0 40 JFAB COc1ccc(CN(C)S(=O)(=O)c2nnc(NC(=O)c3ccccc3OC)s2)cc1OC 9224683 VYEYGJCDDDZAKO-UHFFFAOYSA-N 478.552 2.637 0 40 JFAB O=c1c(C(c2ccccc2F)c2c(O)nc3n(c2=O)CCCS3)c(O)nc2n1CCCS2 9335017 BUJYHPKMTMHTOY-UHFFFAOYSA-N 474.539 2.522 0 40 JFAB C[C@H]1CCCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCCSc2nc3ccccc3o2)C1 9518737 SYMJKSLODWMBAG-AWEZNQCLSA-N 454.556 2.983 0 40 JFAB CCOc1ccc2nc(NC(=O)Cc3ccc(OC)c(S(=O)(=O)N4CCOCC4)c3)sc2c1 9585224 LMOQLSAENGTRGB-UHFFFAOYSA-N 491.591 2.906 0 40 JFAB O=C(Cc1cn2ccsc2n1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1 9615495 BCHGDVDNPYMECE-UHFFFAOYSA-N 489.623 2.588 0 40 JFAB CCOc1ccc(NC(=O)CSc2nnnn2C2CCCC2)cc1S(=O)(=O)N1CCCC1 9821554 LVKXCSRGULBGOU-UHFFFAOYSA-N 480.616 2.702 0 40 JFAB CCOCCCNC(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1cc(C)ccc1OC 10300134 ONRZQPVUQCZSFW-UHFFFAOYSA-N 450.557 2.750 0 40 JFAB COc1ccc(CNC(=O)[C@H](C)OC(=O)c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)cc1 11410532 BEVNFUQCJLQVKY-INIZCTEOSA-N 478.542 2.871 0 40 JFAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H](CC(C)C)N1C(=O)c2ccccc2C1=O 12744413 CDIABNNNFWLPRD-LJQANCHMSA-N 473.551 2.595 0 40 JFAB O=C(CSc1n[nH]c(=O)n1C[C@@H]1CCCO1)Nc1nc2ccc(Br)cc2s1 13112162 AVRITGHVNPFRFV-JTQLQIEISA-N 470.374 2.853 0 40 JFAB O=C(CN(C(=O)CCC(=O)Nc1nccs1)C1CCCC1)NCc1ccc2c(c1)OCO2 13151080 YONCECYPCPATPQ-UHFFFAOYSA-N 458.540 2.678 0 40 JFAB Cc1cccc(NC(=O)[C@@H](C)OC(=O)[C@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)c1 14157298 NGRFSXOUXIDFNM-SJORKVTESA-N 455.536 2.726 0 40 JFAB C[C@H]1CCC[C@@H](C)N1C(=O)CSc1nnc(CN(c2ccccc2)S(C)(=O)=O)n1C 15019788 YENSGMJENYABGZ-IYBDPMFKSA-N 451.618 2.663 0 40 JFAB Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)Nc2ccc(N3CCCC3)c(C)c2)cc1 16630902 KPWXEPWPPDEWKG-SFHVURJKSA-N 459.568 2.752 0 40 JFAB CC(=O)Nc1ccc(/C=c2/sc3nnc(CCC(=O)Nc4ccccc4Cl)n3c2=O)cc1 17196828 GMFKWGHTOCXOHC-LDADJPATSA-N 467.938 2.882 0 40 JFAB C[C@@]1(NC(=O)COC(=O)c2ccccc2NCCc2ccc(Cl)cc2)CCS(=O)(=O)C1 18390777 DRVWLFLUTIFHQS-JOCHJYFZSA-N 464.971 2.845 0 40 JFAB Cc1cccc2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(Cc4ccccc4)CC3)c(=O)[nH]c12 19826434 OZUPEJOCVUQPRO-OZXSUGGESA-N 499.619 2.909 0 40 JFAB O=C(CCCn1c(S)nc2ccc(Br)cc2c1=O)N1CCN(c2ccccn2)CC1 20644199 JVDAHWMLZLAMIO-UHFFFAOYSA-N 488.411 2.972 0 40 JFAB CCNS(=O)(=O)c1ccc(C(=O)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cc1 21533645 MUNORQHQKOKYKT-UHFFFAOYSA-N 456.490 2.751 0 40 JFAB O=C(CSc1nc2ccccc2c(=O)n1CCCN1CCOCC1)NC(=O)Nc1ccccc1F 22406723 UBMVXFNAYAPADV-UHFFFAOYSA-N 499.568 2.698 0 40 JFAB NC(=O)[C@H](c1ccc(Cl)cc1)N1CCN(CC(=O)N2CCS[C@@H]2c2ccccc2F)CC1 22928832 CICVASTVULJRFW-JTHBVZDNSA-N 477.005 2.897 0 40 JFAB Cc1cc(CN2CCN(C(=O)c3cccc(S(=O)(=O)N4CCc5ccccc54)c3)CC2)no1 23956268 ZJTCHVKZVNMUQS-UHFFFAOYSA-N 466.563 2.692 0 40 JFAB Cc1c(C(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)[nH]c2c1C(=O)CC(C)(C)C2 24775369 BUTDUSBFAXZZMC-FQEVSTJZSA-N 451.523 2.603 0 40 JFAB O=C(c1c[nH]nc1-c1ccccc1)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 25062091 ZVDPAGVREJKMKT-UHFFFAOYSA-N 475.368 2.986 0 40 JFAB O=C(O)Cn1cc([C@@H](C(=O)O)N2CCCN(c3ncccn3)CC2)c2ccc(Br)cc21 36359982 QEEKQMRBJSURKU-IBGZPJMESA-N 488.342 2.616 0 40 JFAB Cc1cc(N2CCN(CC(=O)Nc3cc(Cl)ccc3-n3cncn3)CC2)nc(C(C)C)n1 36451057 HBBAFJVAPRSRPF-UHFFFAOYSA-N 454.966 2.903 0 40 JFAB COc1ccc(CCNC(=O)[C@H]2CCN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1OC 38849012 XYIUEHVDSSQWIV-LJQANCHMSA-N 468.959 2.633 0 40 JFAB CC(C)CN(C(=O)Cn1nc(-c2cccc3ccccc23)ccc1=O)[C@@H]1CCS(=O)(=O)C1 40266713 PXJVXHVNXXEKDV-LJQANCHMSA-N 453.564 2.735 0 40 JFAB COC(=O)c1sccc1S(=O)(=O)NCC1CCN(C(=O)Nc2ccccc2OC)CC1 43962138 HMVXSUCRZXQKMQ-UHFFFAOYSA-N 467.569 2.766 0 40 JFAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccc(Cl)cc3)CC1)n2Cc1ccccc1F 56952713 KZCIKWDPYOMDBF-UHFFFAOYSA-N 482.947 2.586 0 40 JFAB O=C(O)c1cc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)ccc1N1CCSCC1 58438699 KPRDHKCBUZJPAK-UHFFFAOYSA-N 450.538 2.900 0 40 JFAB COc1ccc(OC)c(-c2cc(C(=O)NCC3CCN(C(=O)c4snnc4C)CC3)n(C)n2)c1 77200908 ZIEQWKCPULWFTF-UHFFFAOYSA-N 484.582 2.546 0 40 JFAB CC(=O)O[C@]12C[C@@H]3[C@@H]([C@@H]1C(C)=NN2C(=O)C(=O)N1N=C(C)[C@H]2[C@@H]4[C@@H](C[C@@]21OC(C)=O)C4(C)C)C3(C)C 100742977 KGCLMHWKCYITGG-GHIUIHHXSA-N 498.580 2.526 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 222552569 UAADQEYEMWKPJE-AWEZNQCLSA-N 472.394 2.923 0 40 JFAB COc1ccc(CN(C)C(=O)[C@H]2CCCN(S(=O)(=O)c3cc(OC)ccc3OC)C2)cc1 222566864 WWETUYXCDBJUPR-SFHVURJKSA-N 462.568 2.772 0 40 JFAB COC(=O)c1cn(C(=O)c2cc(S(=O)(=O)N3CCN(C)CC3)ccc2Cl)c2ccccc12 222630436 KEYRORAKYKNXAM-UHFFFAOYSA-N 475.954 2.706 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)COc1ccc(I)cc1 222818624 DNLLQZFADLTWNW-CQSZACIVSA-N 482.318 2.842 0 40 JFAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1nc(-c2ccc(C)cc2)no1 223115236 KEHXHDRSPAUAMV-LJQANCHMSA-N 458.540 2.915 0 40 JFAB CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 223473350 UIXPCMXAXBCPSV-NRFANRHFSA-N 459.612 2.665 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 223785587 DHSXTDZAUIRVNH-GOSISDBHSA-N 463.575 2.762 0 40 JFAB COc1ccc(CNC(=O)CCCN(c2cc(C)ccc2OC)S(C)(=O)=O)cc1OC 224764508 GDAWQBIPNGDDIQ-UHFFFAOYSA-N 450.557 2.883 0 40 JFAB CS(=O)(=O)N(CCCC(=O)NCCCN1CCc2ccccc2C1)c1ccc2c(c1)OCCO2 224977684 DWLSMUHNBVPXBO-UHFFFAOYSA-N 487.622 2.569 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NC[C@@H]1COc2ccccc2O1 225282084 HSNRVTSNFOBCON-LJQANCHMSA-N 474.579 2.759 0 40 JFAB Cc1cc(C)n(CC(=O)N(C)[C@H]2CC[C@@]3(CCO)C[C@H](c4ccccc4)C[C@](C)(O3)[C@@H]2O)n1 257304936 SNTKBLLZYDOCNB-BWSVBHRGSA-N 455.599 2.956 0 40 JFAB COc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)c(OC)c3)C2)cc1OC 408557703 HKXHQYIHXGQUDN-HNNXBMFYSA-N 464.540 2.760 0 40 JFAB CCn1c(CNC(=O)Cc2ccccc2)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1 409151582 CHAQFYYWPZIIPB-UHFFFAOYSA-N 467.551 2.674 0 40 JFAB COc1ccc([C@@H](CC(=O)NCCc2cn3c(n2)SCC3)c2oc(C)cc(=O)c2O)cc1 1547139159 KOVBHRRRYQSTEM-GOSISDBHSA-N 455.536 2.846 0 40 JFAB biogenic CCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)c2C(N)=O)C1 3007073 JVQMYZYUHNAIHW-UHFFFAOYSA-N 476.624 2.652 0 40 JFAB CCOC(=O)[C@@](O)(c1ccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1)C(F)(F)F 4208165 HLMYQUGXFXWMKX-SFHVURJKSA-N 460.430 2.818 0 40 JFAB CCOC(=O)N1CCN(C(=O)CSCC(=O)Nc2nc(-c3cccs3)cs2)CC1 4436274 WXBKMEFFZICVBQ-UHFFFAOYSA-N 454.599 2.844 0 40 JFAB COc1cc([C@H]2NC(=S)N[C@@](O)(C(F)(F)F)[C@H]2C(=O)c2cccs2)cc(OC)c1O 8684309 LMEPSFLTZMBAJG-XNJGSVPQSA-N 462.471 2.740 0 40 JFAB CN(C(=O)CSc1nnc(COc2ccccc2Cl)n1C1CC1)[C@@H]1CCS(=O)(=O)C1 8893821 NAPJAZDMXFXVSO-CQSZACIVSA-N 471.004 2.583 0 40 JFAB CNC(=O)CN(c1cc(OCCOC)c(Cl)cc1Cl)S(=O)(=O)c1ccc(OC)cc1 8925815 UTACZWARXIGORH-UHFFFAOYSA-N 477.366 2.969 0 40 JFAB CSCC[C@@H](NC(=O)c1cccc(N2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)c1)C(=O)O 9128913 STJXLJDLHYJSGY-MOPGFXCFSA-N 453.520 2.516 0 40 JFAB O=C(Cn1cnc2c(nnn2Cc2ccc(F)cc2)c1=O)N1CCC(Cc2ccccc2)CC1 9412659 HHRLUGXIIAXNOC-UHFFFAOYSA-N 460.513 2.657 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)OCC(=O)Nc2ccc3c(c2)OC(F)(F)O3)c1 9440356 IBEFZNSNBZEPFB-UHFFFAOYSA-N 488.440 2.973 0 40 JFAB O=C(CSc1nnc(NC(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)s1)Nc1nccs1 9517968 MHJRCXPULPCEAQ-SNVBAGLBSA-N 478.556 2.856 0 40 JFAB O=C(c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)N1CCN(C(=O)c2ccco2)CC1 9730252 FNUKUJFUYKPVOY-UHFFFAOYSA-N 465.531 2.629 0 40 JFAB O=C(Cn1cnc2scc(-c3cccs3)c2c1=O)N1CCN(C(=O)c2ccco2)CC1 9789189 SAGMNHKZJFGRBW-UHFFFAOYSA-N 454.533 2.764 0 40 JFAB Cc1ccccc1-n1c(SCC(=O)NC[C@@H](c2ccccc2)N(C)C)nnc1N1CCOCC1 12533917 SQWGGGUMSQUSJO-QFIPXVFZSA-N 480.638 2.924 0 40 JFAB CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)S(=O)(=O)c1ccc(OC(F)(F)F)cc1 12544195 LLKVCRINHLTLFD-UHFFFAOYSA-N 473.473 2.681 0 40 JFAB COc1ccc(C(=O)N[C@@H]2CCSc3c(F)cccc32)cc1S(=O)(=O)N1CCOCC1 12816148 DPMALVSQKWYEKC-QGZVFWFLSA-N 466.556 2.822 0 40 JFAB CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)c2nc3nccc(C)n3n2)sc2c1CC[C@H](C)C2 12854967 DBBZOPHHFCUHRG-AAEUAGOBSA-N 471.539 2.980 0 40 JFAB CCCCOCCCNC(=O)[C@@H](NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)[C@@H](C)CC 12874209 AMUSIYOPBWTCSE-SRYPRDQNSA-N 460.619 2.715 0 40 JFAB biogenic CCOc1ccc(NC(=O)N2CCC(NC(=O)[C@H](Cc3ccccc3OC)NC(C)=O)CC2)cc1 13085283 ZEJGDPQMQMTJDS-QHCPKHFHSA-N 482.581 2.954 0 40 JFAB COc1ccc(NC(C)=O)cc1S(=O)(=O)N1CCN(Cc2nc3ccccc3s2)CC1 13120723 KCQFNBWGJIPTTG-UHFFFAOYSA-N 460.581 2.770 0 40 JFAB COCCNC(=O)[C@@H](c1ccc(OC)cc1)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21 13509177 UHFFRIXRSOUIGR-AREMUKBSSA-N 487.560 2.973 0 40 JFAB CCc1nnc(NC(=O)[C@H](C)Sc2nnc(CCNC(=O)c3ccccc3F)n2CC)s1 13956227 SWANZBCORPOVGL-LBPRGKRZSA-N 477.591 2.943 0 40 JFAB CC(C)C[C@@H](NC(N)=O)C(=O)N1CCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1 14093655 MBMSKIBMUDKOMZ-OAQYLSRUSA-N 464.632 2.650 0 40 JFAB CNC(=O)c1ccc(CN(C)C(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC[C@@H]3C)c2)cc1 14245948 AXQZQSPLJNRDFN-KRWDZBQOSA-N 473.595 2.890 0 40 JFAB CNC(=O)Cc1ccc(-n2c(=O)c3ccccc3n(CC(=O)Nc3ccc(C)c(C)c3)c2=O)cc1 17052831 XZJQERWHLDHGRK-UHFFFAOYSA-N 470.529 2.696 0 40 JFAB COCCn1nnnc1[C@@H](c1cc2cc(C)cc(C)c2[nH]c1=O)N1CCN(c2ccc(F)cc2)CC1 19568165 LUGLLDSGRXUBLT-XMMPIXPASA-N 491.571 2.829 0 40 JFAB O=C(CSc1nc(=O)n(CCCN2CCOCC2)c2c1CCC2)Nc1ccccc1Cl 22909040 UOUBAKRJTKYOPH-UHFFFAOYSA-N 463.003 2.839 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)Nc3cccc(NC(C)=O)c3)CC2=O)cc1 23120501 VRIZFFKBNZIULW-KRWDZBQOSA-N 472.567 2.667 0 40 JFAB COc1ccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccc(OC)cc3)c2=O)cc1 57426568 HAPKBLUSQXCYRS-UHFFFAOYSA-N 451.504 2.929 0 40 JFAB COc1ccc(CNC(=O)Cn2c(=O)n(Cc3cccc(OC)c3)c(=O)c3sccc32)cc1 57426860 ONRFGCBBBUIOJY-UHFFFAOYSA-N 465.531 2.607 0 40 JFAB C[C@@H](C(=O)Nc1cccc(Br)c1)N1CCN(CC(=O)NCc2ccccc2)CC1 96833027 PEPZZEVHBFHNOW-KRWDZBQOSA-N 459.388 2.710 0 40 JFAB CC(C)[C@@H](NS(=O)(=O)c1c(Cl)cccc1Cl)C(=O)O[C@@H](C)C(=O)N1C[C@@H](C)O[C@H](C)C1 105697434 FRWLGKIXKPDFOZ-VWPFQQQWSA-N 495.425 2.864 0 40 JFAB C[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)N1CCN(c2ccc(F)cc2)CC1 106375816 JZTKDRRRVXOILW-CQSZACIVSA-N 470.364 2.604 0 40 JFAB CCS(=O)(=O)N(CC(=O)NCc1cccc(C(F)(F)F)c1)c1ccc2c(c1)OCCO2 224150626 IVSHRLQKOCFMKA-UHFFFAOYSA-N 458.458 2.949 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C 224254891 FLNGIOUDOOGDAK-JOCHJYFZSA-N 492.617 2.690 0 40 JFAB COc1ccc(Cl)cc1N([C@@H](C)C(=O)NCc1cccc(CN2CCOCC2)c1)S(C)(=O)=O 224724960 GTUNXQAHILUXQS-KRWDZBQOSA-N 496.029 2.652 0 40 JFAB Cn1c(CN2CCOCC2)nnc1SCC(=O)N1c2ccccc2S[C@@H]2C=CC=C[C@@H]21 408536912 TZCLNFAPXFSAPS-FUHWJXTLSA-N 455.609 2.742 0 40 JFAB CS(=O)(=O)N(CC(=O)NCCCN1CCOCC1)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 408619935 OTVNRVIVUUNGHG-UHFFFAOYSA-N 489.682 2.759 0 40 JFAB Cc1ccccc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(C(C)(C)C)cc2)C1 408654137 JRAANXAQSABJGB-SFHVURJKSA-N 451.523 2.968 0 40 JFAB CC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(C(=O)OC(C)C)cc3)C2)cc1 408655219 LPYSHEGVXGVNOT-IBGZPJMESA-N 466.490 2.989 0 40 JFAB COc1ccc(N(CC(=O)Nc2ccccc2C(N)=O)S(=O)(=O)c2ccc(C)cc2)cc1 409024003 GRTMANAMZXMQAX-UHFFFAOYSA-N 453.520 2.937 0 40 JFAB CCOc1cc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)c(Br)cc1OCC(=O)O 409103306 GLJPKZVZENIKEL-ISKYKNHCSA-N 488.312 2.909 0 40 JFAB COc1cccc(N2CCC(O)(CN3CC[C@H](O)[C@@](O)(COc4cc(C)cc(C)c4C)C3)CC2)c1 585286837 JKYPFKASFBPVML-XCZPVHLTSA-N 484.637 2.828 0 40 JFAB COC(C)(C)C(=O)N1CCCCNC(=O)c2cc(Cl)ccc2OC[C@@H](C(C)C)NC(=O)C1 643559119 MSPZPLIKMDMVAG-SFHVURJKSA-N 467.994 2.637 0 40 JFAB CCN1CCN(Cc2ccc(OCCN(C)C)c(OC)c2)CCOc2ccccc2CC1=O 643568852 KGJKPKHCVYPQJB-UHFFFAOYSA-N 455.599 2.921 0 40 JFAB O=C(c1ccc2c(c1)Cc1cccc(c1)CN(Cc1ccccn1)CCOCCO2)N1CC(O)C1 643580759 UEIYCDVOQIYBHL-UHFFFAOYSA-N 473.573 2.900 0 40 JFAB O=c1[nH]c2cc3c(cc2cc1CN(CCN1CCOCC1)C(=S)NC1CCCCC1)OCCO3 891228 VUOLUPQQLBKLTR-UHFFFAOYSA-N 486.638 2.641 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCN([C@@H]3CC(=O)N(c4ccc(F)c(Cl)c4)C3=O)CC2)cc1 2629747 WQXWGVUHSAGOSA-HXUWFJFHSA-N 495.960 2.516 0 40 JFAB CC(C)(C)C(=O)Nc1nc2c(s1)C[C@H]1[C@@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)N1CCOCC1 4222359 IKIGFTDMXFLLOU-RVRKADHMSA-N 493.670 2.792 0 40 JFAB biogenic,in-vitro Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nc(O)c4ccccc4n3)CC2)c(C)c1 8582889 XATPFQRWQMMEFR-UHFFFAOYSA-N 472.592 2.577 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 8727224 DYXCVGICQLVMLE-OAQYLSRUSA-N 472.563 2.764 0 40 JFAB COc1ccc(-c2nnn(CC(=O)Nc3ccccc3C(=O)NCc3ccccc3)n2)cc1OC 8883087 RMUBPERDPUQUNC-UHFFFAOYSA-N 472.505 2.926 0 40 JFAB Cc1ccc(OCCN(C)[C@@H](C)C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1 9052596 MNAVCERZWWNLPS-FQEVSTJZSA-N 475.611 2.662 0 40 JFAB COc1cccc(N2C[C@H](C(=O)Nc3nnc(SCC(=O)Nc4cc(C)on4)s3)CC2=O)c1 9517943 OUQUTFJXCYXUNR-GFCCVEGCSA-N 488.551 2.566 0 40 JFAB Cc1nc2scc(-c3cccs3)c2c(=O)n1CC(=O)N(C)CC(=O)NCc1ccco1 9633455 NKAGUEKOLRCNAJ-UHFFFAOYSA-N 456.549 2.863 0 40 JFAB COc1ccc(C)cc1-n1c(SCC(=O)NCCN2C(=O)CSC2=O)nc2ccccc2c1=O 9713918 HAFLPTOIWWPYQL-UHFFFAOYSA-N 498.586 2.606 0 40 JFAB Cc1ccc(OCCNC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c(C)c1 9751567 NTYPTLDWFOUQPR-UHFFFAOYSA-N 487.622 2.733 0 40 JFAB Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 10042861 LXRFDFBGNDRDKP-UHFFFAOYSA-N 477.590 2.965 0 40 JFAB COc1cc(CN(C)[C@@H](C)C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)ccc1OC(F)F 10142426 HGGMAHCDJFWBNZ-KRWDZBQOSA-N 497.564 2.650 0 40 JFAB COc1cc2c(cc1OC)CN(S(=O)(=O)CCNC(=O)COc1ccc(C(C)C)cc1)CC2 10705464 MPQWTGXLQYDXPR-UHFFFAOYSA-N 476.595 2.710 0 40 JFAB CCn1c(SCC(=O)N2CCCc3ccccc32)nc(=O)c2c(C(=O)OC)cc(C)nc21 12413726 QAIHQQRATNFEGT-UHFFFAOYSA-N 452.536 2.978 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CCN1C(=O)c2ccccc2C1=O 12635139 MQIXPJKTCXTLAZ-UHFFFAOYSA-N 485.562 2.885 0 40 JFAB CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)N1CCN(C/C=C/c3ccccc3)CC1)n2C 12696706 WWKZLKQFVPJYBC-JXMROGBWSA-N 495.649 2.614 0 40 JFAB COCCn1c(Cc2ccccc2)nnc1SCc1cccc(S(=O)(=O)N2CCOCC2)c1 12795998 OVKNCHFALOPLPD-UHFFFAOYSA-N 488.635 2.829 0 40 JFAB CC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)O[C@@H](C(=O)N2CCCCC2)c2ccccc2)cc1 12867651 MMMXFAPXSCIYBS-HSZRJFAPSA-N 472.563 2.807 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)N3CCC(C(=O)O)(c4ccccc4)CC3)c2)C[C@@H](C)O1 12979784 JHWHZEUBAADQJK-KDURUIRLSA-N 486.590 2.743 0 40 JFAB Cc1sc(N2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)nc1-c1ccccc1 13591859 HYSPFMLHXIZDMD-UHFFFAOYSA-N 470.576 2.960 0 40 JFAB CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(OC)cc2)C1)C(=O)NCc1ccco1 13627529 IVOOEWKJQBOGKK-SVMVAKDDSA-N 491.610 2.536 0 40 JFAB COc1ccc(-c2nc(S(=O)(=O)c3ccc4c(c3)OCCO4)c(N3CCC(C(N)=O)CC3)o2)cc1 13687002 SGMCAGDRMRYLNC-UHFFFAOYSA-N 499.545 2.656 0 40 JFAB CC[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N(c1ccc(F)cc1)S(C)(=O)=O 13715806 BOPDVRGTYGSWKA-HXUWFJFHSA-N 483.587 2.794 0 40 JFAB Cc1cc(C(=O)CN2CCN(C(=O)C3CC3)CC2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O 14092904 JNDVIVQSDRJSCI-UHFFFAOYSA-N 475.593 2.629 0 40 JFAB CC(=O)N[C@@H](CC(=O)Nc1ccc(N2CCOCC2)cc1N1CCOCC1)c1ccccc1 14094457 KGLJCYDZSZNXTC-QHCPKHFHSA-N 452.555 2.566 0 40 JFAB O=C1[C@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C(=O)N1Cc1ccccc1 15996775 DFFMFVYYJCWRFH-KEXUJGGDSA-N 466.335 2.876 0 40 JFAB CCOC(=O)c1ccc(NC(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1Cl 19932642 PXTDTMLCZQCSBD-UHFFFAOYSA-N 468.915 2.693 0 40 JFAB CCOc1ccccc1C(=O)NCC(=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1 21533312 AVEXIQHRMLREDL-UHFFFAOYSA-N 450.461 2.968 0 40 JFAB CCN(CC)C(=O)CSc1nnc(SCC(=O)N2CC[C@H](C)Sc3ccccc32)n1N 22532963 IZUJOLUEDPCHPT-AWEZNQCLSA-N 480.685 2.962 0 40 JFAB Cc1cccc2sc(N(Cc3ccccc3)C(=O)CN3CCN([C@@H]4CCS(=O)(=O)C4)CC3)nc12 22915554 RETMXQNFDATMRX-OAQYLSRUSA-N 498.674 2.943 0 40 JFAB Cn1cc(OCc2ccc(F)cc2)c(=O)cc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 23135497 KKSOGMYWNLXCLR-UHFFFAOYSA-N 479.508 2.790 0 40 JFAB COc1cccc(NC(=O)CN(C)C(=O)CN2C(=O)N[C@@](C)(c3ccc4ccccc4c3)C2=O)c1 24589666 DJJIFRVDJOFBRZ-SANMLTNESA-N 474.517 2.713 0 40 JFAB O=C(CCc1ccc2c(c1)OCO2)N1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1 24683466 AFLWLPQDSJDRTE-UHFFFAOYSA-N 480.590 2.869 0 40 JFAB C[C@@H](OC(=O)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1)C(=O)NC(=O)NC(C)(C)C 28796081 MXSFPAOGAKBYRT-GFCCVEGCSA-N 483.493 2.935 0 40 JFAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CCN1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 32870820 FSQZLGFJSPBTHD-DEOSSOPVSA-N 489.576 2.802 0 40 JFAB Cc1ccc(-c2cc(C(=O)N3CCN(c4ccccn4)CC3)nn2[C@H]2CCS(=O)(=O)C2)cc1 33325588 MHXJIPJCERAXEL-FQEVSTJZSA-N 465.579 2.576 0 40 JFAB COc1ccccc1NC(=O)Nc1snnc1C(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 33436089 JORQEADSHGXBEM-KGLIPLIRSA-N 466.523 2.612 0 40 JFAB CCOc1ccc(N2C[C@H](C(=O)NCCN3C(=O)S/C(=C/c4cccnc4)C3=O)CC2=O)cc1 33647337 SDAZHQMQBXWBQQ-XNHPLOEXSA-N 480.546 2.686 0 40 JFAB CCn1nc(-c2ccc(OC)c(S(=O)(=O)NCc3ccccn3)c2)c2c(c1=O)CCCC2 46027783 SPZMWISLDMCXBO-UHFFFAOYSA-N 454.552 2.691 0 40 JFAB COCCn1cnc2c(-c3ccccc3)cn(CC(=O)N3CCN(c4ccc(F)cc4)CC3)c2c1=O 48988146 FILNPNMMWATNCO-UHFFFAOYSA-N 489.551 2.999 0 40 JFAB CCN1CCN(c2nc3ncn(CC(=O)Nc4ccc(C)cc4Br)c(=O)c3s2)CC1 67225986 AFISYOCYSVSNKA-UHFFFAOYSA-N 491.415 2.705 0 40 JFAB Cc1cccc(N2CCN(S(=O)(=O)c3nn(C)cc3C(=O)Nc3ccccc3)CC2)c1C 67338076 FHGKHBACUPNTSP-UHFFFAOYSA-N 453.568 2.800 0 40 JFAB COc1cc(CN[C@H](C)c2ccc(NS(C)(=O)=O)cc2)ccc1OCC(=O)N1CCCC1 95373586 GGQAKZUMIASPQC-QGZVFWFLSA-N 461.584 2.919 0 40 JFAB CCOc1ccc(-c2noc(CN3N=N[C@H]4C(=O)N(c5cccc(F)c5)C(=O)[C@@H]43)n2)cc1OC 101272590 PKHHXOALSBVDOR-RTBURBONSA-N 466.429 2.776 0 40 JFAB COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@H](C(=O)Nc1ccccc1)N1N=Cc3ccccc3[C@@H]21 101361396 XJJNJJJWRUFWRO-KIHHCIJBSA-N 494.507 2.991 0 40 JFAB Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)N[C@H](C)C(=O)N3CCCCCC3)CC2)cc1 101465932 HOLYJYHLKINQKG-NJYVYQBISA-N 463.644 2.987 0 40 JFAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O 222974546 XQHDOUKRWCWTOE-LJQANCHMSA-N 487.622 2.989 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C 223091654 AHOWIZPAPXHIFR-JOCHJYFZSA-N 488.654 2.778 0 40 JFAB CS(=O)(=O)N(CC(=O)NCc1nc(-c2cccc(Br)c2)no1)Cc1ccccc1 223107240 KMYIOZSFCQPSFL-UHFFFAOYSA-N 479.356 2.577 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 223390686 NOVOBQJIOHWIGX-OAQYLSRUSA-N 496.029 2.976 0 40 JFAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)s2)c1 223935764 BRRYEJIHLBJQKO-UHFFFAOYSA-N 461.544 2.749 0 40 JFAB CCc1ccc(OCCNS(=O)(=O)c2ccc(SC)c(C(=O)N3CCOCC3)c2)cc1 224323898 UUYPSYKDSSFHTK-UHFFFAOYSA-N 464.609 2.801 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 224567197 JBOCZSCJWLTMEA-QFIPXVFZSA-N 475.611 2.713 0 40 JFAB CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 225052144 MWOIDRHIONTUTH-SFHVURJKSA-N 463.575 2.578 0 40 JFAB O=C1[C@@H]2C[C@@H](O)CN2C2(CN(Cc3ccccc3Cl)C2)C(=O)N1Cc1cccc(Cl)c1 225440233 ATRVGACTMUOPSX-QUCCMNQESA-N 460.361 2.552 0 40 JFAB biogenic,in-vitro COC(=O)[C@@H]1CN(C(=O)[C@H]2CCCN(S(=O)(=O)c3c(C)cc(C)cc3C)C2)c2ccccc2O1 260728408 AWCRHEUYGHANGY-UGKGYDQZSA-N 486.590 2.980 0 40 JFAB COC(=O)c1ccc(C(=O)OC)c(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCC3)c2)c1 408693329 OJRHRSCXNQSSMP-UHFFFAOYSA-N 490.534 2.695 0 40 JFAB COC(=O)c1c(NC(=O)[C@@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)sc2c1CCCC2 408704767 SNGAZLWJYDBVKW-CYBMUJFWSA-N 494.591 2.978 0 40 JFAB C[C@H](C(=O)NC1CCCC1)N1CCN(C(=O)NCCCC(=O)Nc2ccc(Cl)cc2)CC1 509437366 ODKWZYMNGCRFSY-QGZVFWFLSA-N 464.010 2.833 0 40 JFAB CNC(=O)C12CCCCN(C(=O)c3cscn3)CCOc3ccccc3C(=O)N(CC1)CC2 643574453 XYRCMMSWFKWTKA-UHFFFAOYSA-N 470.595 2.817 0 40 JFAB Cc1ccc2c(COC(=O)/C=C/c3ccc(S(=O)(=O)N4CCOCC4)cc3)cc(=O)oc2c1 3415590 FBLANSITVDSFRU-WEVVVXLNSA-N 469.515 2.879 0 40 JFAB CCCn1nc(C(=O)OCC2=C(C(=O)OCC)[C@@H](c3cccs3)NC(=O)N2)c2ccccc2c1=O 8724037 RLSOABANUMNPAS-HXUWFJFHSA-N 496.545 2.896 0 40 JFAB O=C(c1ccc(=O)n(Cc2ccccc2)n1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 9076686 HXQMORCMRPILKJ-UHFFFAOYSA-N 488.569 2.592 0 40 JFAB COc1cccc(-c2nc3c(c(SCC(=O)N4CCOCC4)n2)Cc2c(CO)cnc(C)c2O3)c1 9116202 MQWIMUJPKDQFJA-UHFFFAOYSA-N 494.573 2.995 0 40 JFAB C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)c3nn(-c4ccccc4)ccc3=O)cc2)C1 9129654 SAKGQONQGATDLO-KRWDZBQOSA-N 452.536 2.905 0 40 JFAB CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)Nc1nccs1 9134133 UXZJFMYNUPUQRE-RKVPGOIHSA-N 482.603 2.853 0 40 JFAB COc1cccc([C@]2(C)NC(=O)N(NC(=O)c3ccc(-n4c(C)nc5ccccc5c4=O)cc3)C2=O)c1 9155069 ZHDRDXWQYVHDAA-MHZLTWQESA-N 497.511 2.815 0 40 JFAB COc1ccc([C@H]2CC(=O)c3cnc(N4CCN(C(=O)c5ccco5)CC4)nc3C2)cc1OC 9189994 YCBGVIMYBBUTQJ-QGZVFWFLSA-N 462.506 2.962 0 40 JFAB COc1ccccc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O 9216341 CRYMVZOZQSFNLZ-QYUDBREXSA-N 482.334 2.889 0 40 JFAB COC(=O)C1=C(N)Oc2n[nH]c(C)c2[C@@]12C(=O)N(Cc1ccccc1Cl)c1ccccc12 9308268 VNBLQYZRYIJYMN-HSZRJFAPSA-N 450.882 2.940 0 40 JFAB CCOC(=O)Cn1c(=O)c2c(nc3n2CCCN3c2ccc(Oc3ccccc3)cc2)n(C)c1=O 9308695 ZZSDGOYVTGPLBX-UHFFFAOYSA-N 475.505 2.794 0 40 JFAB O=C(O)CCc1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cc1 9348964 SZIHAHNCLFWJIH-UHFFFAOYSA-N 452.554 2.679 0 40 JFAB COc1ccc2c(C)c(CCC(=O)N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)c(=O)oc2c1 9410497 LDQIWADJVXEUAB-XMMPIXPASA-N 492.528 2.553 0 40 JFAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCN(C(=O)c3ccccc3)CC2)C1=O 9462109 OBCWIPKKEXXZEU-MHZLTWQESA-N 470.529 2.591 0 40 JFAB CCn1c(S[C@@H](C)C(=O)N2CCC(C)CC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9467315 HUEWXFVOIKZGLU-KRWDZBQOSA-N 480.656 2.816 0 40 JFAB Cc1cc(C(=O)COC(=O)/C=C/c2cn(C)c(=O)n(C)c2=O)c(C)n1CCc1ccc(Cl)cc1 9516457 LSTVSZKIQDMYKK-JXMROGBWSA-N 483.952 2.838 0 40 JFAB CCCCNc1ccc(S(N)(=O)=O)cc1NS(=O)(=O)c1ccc(C(=O)OCC)cc1 9613112 AJQOPQQFGCQUAA-UHFFFAOYSA-N 455.558 2.524 0 40 JFAB COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)c(OC)c1 9677378 VJRCHIQIVGIYEG-UHFFFAOYSA-N 462.553 2.748 0 40 JFAB O=C(NCC[C@H]1CCCCN1S(=O)(=O)c1cccs1)C(=O)NCc1ccccc1Cl 9747099 LZQKWYAXUCZBAZ-MRXNPFEDSA-N 470.016 2.767 0 40 JFAB COc1ccc(NC(=O)Cn2cc(OC)c(=O)cc2CSc2nnc(C)s2)c(OC)c1 10254753 NPPUFGOOZWNYRX-UHFFFAOYSA-N 462.553 2.965 0 40 JFAB COc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N(C)C[C@H]4CCCO4)cc3)o2)cc1 12080566 DOKQWWRVEVMOPY-GOSISDBHSA-N 472.523 2.797 0 40 JFAB O=C(C[C@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)NCc2cn3ccccc3n2)cc1 12547304 WXOQWRRGDBCAMZ-LJQANCHMSA-N 476.562 2.687 0 40 JFAB CCOC(=O)/C=c1\s/c(=C\c2c(OC)ccc3ccccc23)c(=O)n1CC(=O)N1CCCC[C@H]1C 12566191 SXZOWKFGDWBFHY-ILMNYEOTSA-N 494.613 2.645 0 40 JFAB O=C(/C=C/c1c(Cl)nc2ccccn12)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 12780322 XFISSPJHVNKUMG-SGQUHAKNSA-N 452.898 2.512 0 40 JFAB COc1cc([C@@H]2NC(N)=Nc3nc4cc5c(cc4n32)OCCCO5)cc(Br)c1O 12818079 JGNRDTLPPMIASV-QGZVFWFLSA-N 460.288 2.771 0 40 JFAB O=C(CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)Nc1cc(F)cc(F)c1 12858011 ZWPWMYOXGJWGRZ-UHFFFAOYSA-N 451.451 2.686 0 40 JFAB CC[C@@H](C)N(C(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1N)[C@H]1CCS(=O)(=O)C1 13041927 MCKBSFXBXCTHRP-QAPCUYQASA-N 479.672 2.863 0 40 JFAB Nn1c(COc2cccc(Br)c2)nnc1SCC(=O)Nc1ccc2c(c1)OCO2 13134438 NJJALKMQMSYUJP-UHFFFAOYSA-N 478.328 2.793 0 40 JFAB CS(=O)(=O)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1 13681236 LPQVYWVLOKHWKF-UHFFFAOYSA-N 452.539 2.568 0 40 JFAB Cc1oc2cc3oc(=O)c(CC(=O)N[C@H]4CS(=O)(=O)C[C@@H]4O)c(C)c3cc2c1-c1ccccc1 13730533 LIMBCRQBGYLHSX-PMACEKPBSA-N 481.526 2.640 0 40 JFAB COc1ccc(Br)cc1/C=c1\sc2nc(=O)c(Cc3ccc(C)cc3)nn2c1=O 13758962 CNXMXRDVQMTVEP-WQRHYEAKSA-N 470.348 2.729 0 40 JFAB CC(=O)c1cccc(S(=O)(=O)NC2CCC(NS(=O)(=O)c3cccc(C(C)=O)c3)CC2)c1 16093187 AWXBOYCOBCMRNF-UHFFFAOYSA-N 478.592 2.660 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3cc(OC)ccc3OC)CC2)cc1 18204251 UJRXSLPGVHSPSL-MRXNPFEDSA-N 462.568 2.991 0 40 JFAB CCOC(=O)[C@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@H]1c1ccc(O)c(OC)c1 19818506 HVQFNSYVGIUHCF-RTWAWAEBSA-N 453.495 2.902 0 40 JFAB COC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)CCN1CCN(Cc2ccc3c(c2)OCO3)CC1 20262898 ZJTSYYRVMQIOTN-UHFFFAOYSA-N 482.512 2.969 0 40 JFAB CS(=O)(=O)N1CCCc2cc(C(=O)COC(=O)C[C@@H]3Sc4ccccc4NC3=O)ccc21 21263299 IOBMAPYJHWTPLE-FQEVSTJZSA-N 474.560 2.628 0 40 JFAB COc1cccc(CN(C(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)[C@@H]2CCS(=O)(=O)C2)c1 21786322 HFTPVVWRDHBIDV-GOSISDBHSA-N 484.530 2.951 0 40 JFAB O=S(=O)(c1ccc2c(c1)CCC2)N1CCN(Cc2nc3ccc(Cl)cc3n2CCO)CC1 22239880 GWWZUJFQLFLKFL-UHFFFAOYSA-N 475.014 2.677 0 40 JFAB CCc1nc2sc([C@@H](c3ccc(Br)cc3)N3CCN(CCO)CC3)c(O)n2n1 22854606 YMONYGAHUVXFAC-MRXNPFEDSA-N 466.405 2.521 0 40 JFAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)[C@@H]3CS[C@@]4(C)CCC(=O)N34)cc2)C1 23683148 LOWGZSKNQNWTKT-POXQLVPFSA-N 451.614 2.746 0 40 JFAB COc1ccc(CN2CCN(C(=O)c3cc(C)nc4c3c(C)nn4C)CC2)c(OC)c1OC 25452808 FBBNSJVHNNBJJK-UHFFFAOYSA-N 453.543 2.569 0 40 JFAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)C[C@H]1Sc2ccc(Cl)cc2NC1=O 29073042 GRHUNEQTBLJCTO-HNAYVOBHSA-N 497.042 2.974 0 40 JFAB COC(=O)CCCCCNC(=O)[C@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(C)C 33028237 CHBLHTAHZRHUBB-QGZVFWFLSA-N 452.495 2.858 0 40 JFAB CCNC(=O)[C@@H]1CCCN(c2nc3ncn(CC(=O)Nc4c(C)cc(C)cc4C)c(=O)c3s2)C1 33141243 QHQTWKJJDMBPAB-QGZVFWFLSA-N 482.610 2.769 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccsc3)c(=O)n2[C@H]1c1ccc(OC)cc1OC 33497409 RLEKSHMHTOKPOD-CYEGBWLXSA-N 470.572 2.877 0 40 JFAB O=C(O)Cn1cc([C@@H](C(=O)O)N2CCN(Cc3ccncc3)CC2)c2cc(Br)ccc21 36367258 DHGXFZFUUUKBOB-NRFANRHFSA-N 487.354 2.827 0 40 JFAB COCCn1cnc2c(-c3ccccc3)cn(CC(=O)N3CCN(c4ccccc4F)CC3)c2c1=O 48988151 HCRNSOHIMUHAPS-UHFFFAOYSA-N 489.551 2.999 0 40 JFAB CCCCn1c2c(c(=O)n(C)c1=O)[C@H](CC(=O)NCC(C)(c1ccccc1)c1ccccc1)C(=O)N2 101119643 UHWRYXUFIGOFKT-NRFANRHFSA-N 488.588 2.895 0 40 JFAB CCN1CCN(C(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)CC1 113937342 RYJKLKNTDYQUHK-UHFFFAOYSA-N 482.002 2.717 0 40 JFAB O=C(COc1ccc(Cl)cc1Cl)NC[C@@]12C=C[C@H](O1)[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]12 135650038 FELFTSHHDGBNSM-IKQBDLNTSA-N 487.339 2.997 0 40 JFAB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2C(=O)N2CCCCCC2)cc1 224749294 VJVGBZBBOFXJET-UHFFFAOYSA-N 459.568 2.971 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 225423820 BUKHJEVTIDQRJS-HNNXBMFYSA-N 469.966 2.717 0 40 JFAB CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225447871 YGUHQEQPTMDARZ-KIZRIRGWSA-N 453.583 2.702 0 40 JFAB COc1ccc(-c2noc(CNC(=O)CCCN(c3ccccc3OC)S(C)(=O)=O)n2)cc1 225591767 KDYALOPRPKJPST-UHFFFAOYSA-N 474.539 2.616 0 40 JFAB CN(CC(=O)NCCSc1nc(-c2ccccc2)n[nH]1)S(=O)(=O)c1ccc(Cl)cc1 226020329 SRCXREXTZDVOJT-UHFFFAOYSA-N 465.988 2.654 0 40 JFAB COc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ncn[nH]2)C2CCCCC2)cc1Cl 226051696 BBPCONOOYJXKRO-UHFFFAOYSA-N 488.035 2.699 0 40 JFAB CN1CCN(C(=O)C[C@H]2CN(C(=O)CCCc3cn[nH]c3)CC[C@@H]2Oc2cccc(Cl)c2)CC1 257212474 CDOTVFYLCLWPQR-REWPJTCUSA-N 488.032 2.846 0 40 JFAB CC[C@H](NC(=O)[C@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 260770354 RXUWTKJWWIHFLB-DJJJIMSYSA-N 474.551 2.790 0 40 JFAB COCCOCC(=O)Oc1cc(OC(=O)COCCOC)c2c(=O)c(-c3ccccc3)coc2c1 263583742 XKIGYIRQGRLRGO-UHFFFAOYSA-N 486.473 2.597 0 40 JFAB Cc1cc(NC(=O)COC(=O)CN2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc(C)c1Br 408658679 LMIMZDOOBPXOQC-LUVWLHFXSA-N 463.328 2.579 0 40 JFAB Cc1ccc(N2CCC(O)(CN3CC[C@H](O)[C@@](O)(COc4cc(F)c(F)c(F)c4)C3)CC2)cc1 585282400 JKJPIQPJBRULKI-DHLKQENFSA-N 480.527 2.620 0 40 JFAB CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3cnn4cccnc34)CCO2)C1=O 643557587 UZLSGLGMOBELHO-AREMUKBSSA-N 477.565 2.594 0 40 JFAB CC(C)n1nccc1[C@H]1CN(C(=O)c2ncn(C)n2)C[C@@]12CCCN(Cc1ccccc1)C2=O 1565545019 WRYRDPAPYQALSK-NLFFAJNJSA-N 461.570 2.641 0 40 JFAB O=C(NCC1CC1)c1nnc2n1CC[C@]1(CC2)CCN(C(=O)c2ccnc(C(F)(F)F)c2)C1 2055793364 UNISOSXZZFSEOK-NRFANRHFSA-N 462.476 2.701 0 40 JFAB Nc1c(C(=O)NCCc2ccccc2)c2nc3ccccc3nc2n1-c1ccc(S(N)(=O)=O)cc1 2296939 VMNIPILCAGGYBZ-UHFFFAOYSA-N 486.557 2.776 0 40 JFAB COc1ccccc1CNC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 2616379 RIDSHVSYBRKQGP-UHFFFAOYSA-N 494.569 2.915 0 40 JFAB CCn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)nnc1-c1cccs1 2725932 KCJOEEKCOVYHCV-UHFFFAOYSA-N 477.637 2.652 0 40 JFAB O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1 4162783 NDMVDQYWZYVFDT-UHFFFAOYSA-N 497.646 2.829 0 40 JFAB O=C(NCCc1ccccn1)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1 6191395 YJJRXFGPSZZHCQ-UHFFFAOYSA-N 468.554 2.704 0 40 JFAB CC(=O)N1CCC(N2C[C@@H]3C[C@H](C2)c2c(NC(=O)c4ccc(F)cc4)ccc(=O)n2C3)CC1 8300411 KGBXPUZQVHVTND-PKOBYXMFSA-N 452.530 2.670 0 40 JFAB biogenic,in-vitro CCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1nnc(-c3ccc4c(c3)OCO4)o1)n2CC 8777507 QGVGDROKSCRNFZ-UHFFFAOYSA-N 470.511 2.777 0 40 JFAB Cc1ccccc1C(=O)NN1C[C@H](C(=O)OCC(=O)c2ccc(Br)cc2)CC1=O 8927452 LIAQOYXDVHXWJL-OAHLLOKOSA-N 459.296 2.677 0 40 JFAB O=C(NCCOc1ccccc1F)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1 8966112 HLZABMFUHLRBDS-UHFFFAOYSA-N 491.585 2.646 0 40 JFAB CCn1c(SCC(=O)Nc2cccc(OC)c2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9093111 MLNKIJSYMIPQHI-UHFFFAOYSA-N 490.607 2.817 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)Nc2ccccc2C(=O)NC2CC2)cc1 9284284 GDHLJCJLIZSKOC-LFIBNONCSA-N 499.589 2.804 0 40 JFAB COc1cccc(-n2c3c(c(=O)[nH]c2=O)[C@](NC(=O)CCC2CCCCC2)(C(F)(F)F)C(=O)N3)c1 9419106 QUTIDCFFCZDLKS-JOCHJYFZSA-N 494.470 2.721 0 40 JFAB COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2CCO[C@H]3c2ccc(O)c(OC)c2)cc1 9429879 LNNLIZFTJLBYFZ-QHCPKHFHSA-N 463.490 2.548 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N(C)C)c(NC(=O)C[C@H](NC(C)=O)c2ccccc2)c1 9493936 IIWYSMIHOIWKQL-FQEVSTJZSA-N 460.600 2.989 0 40 JFAB CCOC(=O)C1CCN(C(=O)[C@H](CCSC)NC(=O)N2CC(O)=Nc3ccccc32)CC1 9576192 YGFNDWYXBDKKQW-KRWDZBQOSA-N 462.572 2.728 0 40 JFAB O=C(NCCc1ccccc1F)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9586935 YTAUVVISFVUFPF-UHFFFAOYSA-N 462.543 2.747 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)NCCc3cnn(-c4ccccc4)c3)cc2)C[C@H](C)O1 11147554 DAYGNMFZXUYIQS-OALUTQOASA-N 468.579 2.643 0 40 JFAB CCCCNS(=O)(=O)c1ccc2nc(SCC(=O)NC(=O)NCCc3cccs3)[nH]c2c1 12813712 DCSMVGMOBHGNSG-UHFFFAOYSA-N 495.652 2.863 0 40 JFAB COc1ccc(-c2nc(CC(=O)N3CCN(CC(=O)N4CCCCCC4)CC3)cs2)cc1 12846201 CGUFSHJJWHHICN-UHFFFAOYSA-N 456.612 2.908 0 40 JFAB COc1ccccc1C(=O)N[C@@H](CCSC)C(=O)NC[C@@H](c1ccc(F)cc1)N1CCOCC1 12973302 CAYKSJVMLVRHJC-VXKWHMMOSA-N 489.613 2.876 0 40 JFAB C[C@H](OC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)C(=O)N1CCN(Cc2ccccc2)CC1 12973847 LXAJLACFWJZWFT-NRFANRHFSA-N 499.633 2.751 0 40 JFAB CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(OC)cc2)C1)C(=O)NCCC(C)C 13653533 FEWJVHRHYAGCQV-JQVVWYNYSA-N 481.659 2.789 0 40 JFAB CCN(CC)C(=O)c1ccccc1NC(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC 14400897 BGYWALWAYPYVNV-UHFFFAOYSA-N 475.567 2.735 0 40 JFAB CC(C)OCCCNC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2 15230425 ICVDRAZYUJJFTO-UHFFFAOYSA-N 466.531 2.724 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)Cc3ccc(OC)c(OC)c3)CC2)cc1 15440073 AOSGPAYPVWVLBZ-UHFFFAOYSA-N 462.568 2.772 0 40 JFAB COc1ccc(COC[C@H](O)CN2C(=O)N[C@](C)(c3ccc(Br)cc3)C2=O)cc1 15503392 ZJNDDQKNZRVEQG-DYESRHJHSA-N 463.328 2.802 0 40 JFAB CC[C@]1(C)NC(=O)N(NC(=O)CSc2nc3ccccc3c(=O)n2-c2cc(C)ccc2C)C1=O 19019150 UDOHQMZMPQOBCA-DEOSSOPVSA-N 479.562 2.846 0 40 JFAB Cc1ccc(-n2nnnc2/C=C/N(C)CCN(C)/C=C/c2nnnn2-c2ccc(C)cc2)cc1 19596990 RSBKGSKKWCPXPM-WXUKJITCSA-N 456.558 2.760 0 40 JFAB COc1ccc(C(=O)N[C@@H](C)c2cccc(Br)c2)cc1S(=O)(=O)N1CCOCC1 20024999 JAEGLCAJMJFYNA-AWEZNQCLSA-N 483.384 2.970 0 40 JFAB CCOc1ccc(NC(=O)Cn2c(=O)n(CCC(=O)NCc3ccco3)c(=O)c3ccccc32)cc1 20152723 POVQEXOJHXQICQ-UHFFFAOYSA-N 490.516 2.500 0 40 JFAB Cc1nn(C)c(Cl)c1S(=O)(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 20385495 HMPWNRLONQCHGZ-UHFFFAOYSA-N 458.293 2.960 0 40 JFAB O=C(CSc1nc(=O)n(CCCN2CCOCC2)c2c1CCCC2)Nc1ccc(F)c(F)c1 22909291 OZCJDHZQODKZIH-UHFFFAOYSA-N 478.565 2.853 0 40 JFAB O=C(CN1CCN(C[C@H](O)COC(c2ccccc2)c2ccccc2)CC1)N1CCCCC1 22912314 XLNXDZKDRVSPDT-VWLOTQADSA-N 451.611 2.784 0 40 JFAB Cc1cc(Br)ccc1NC(=O)CN(C)CC(=O)N1CCN(Cc2ccccc2)CC1 23762586 XABHYINUMTUCHL-UHFFFAOYSA-N 473.415 2.972 0 40 JFAB COc1ccc(-c2nnn(CC(=O)N3CCN(Cc4cccc5ccccc45)CC3)n2)cc1OC 23968723 SPFHASLYFSVQLG-UHFFFAOYSA-N 472.549 2.855 0 40 JFAB O=C(C1CCN(S(=O)(=O)Cc2ccccc2F)CC1)N1CCN(c2ccccc2F)CC1 24613095 DYYCOZIKOZZKEV-UHFFFAOYSA-N 463.550 2.855 0 40 JFAB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(S(=O)(=O)NCCc2cccs2)cc1 32796779 ZZDIACLUFWOHJC-UHFFFAOYSA-N 482.587 2.778 0 40 JFAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc([N+](=O)[O-])c3OC(=O)c3ccco3)C2=O)o1 34879874 IFFQSMYKJHSWRR-UVTDQMKNSA-N 481.373 2.880 0 40 JFAB O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)NCCc1c[nH]c2ccccc12 36452475 LSSLNWDUILZRNR-UHFFFAOYSA-N 467.016 2.548 0 40 JFAB COc1ccc(CN2CCN(C(=O)CC[C@H]3NC(=O)c4ccccc4N=C3O)CC2)c(OC)c1OC 36593391 CMUAWCUZFRTBSL-HXUWFJFHSA-N 496.564 2.537 0 40 JFAB biogenic COCCn1nnnc1CN(Cc1ccc(OC)cc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 57615847 ZJANCKWZVBWXCD-UHFFFAOYSA-N 462.554 2.989 0 40 JFAB Cc1ccc(C)c(N2CCN(S(=O)(=O)c3nn(C)cc3C(=O)N(C)C3CCCCC3)CC2)c1 67337405 MBXNRPHTUYOHKR-UHFFFAOYSA-N 473.643 2.953 0 40 JFAB CCOC(=O)C1(C(=O)OCC)[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)c1ccc(C)cc1 218166792 XNFRXDBJEXUFMX-UXHICEINSA-N 460.504 2.776 0 40 JFAB CC[C@@H](C)NS(=O)(=O)c1ccc(OCC(=O)NCCSc2nc(-c3ccccc3)n[nH]2)cc1 222660377 VFSCMINAODPYAZ-MRXNPFEDSA-N 489.623 2.836 0 40 JFAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 222803952 WDZRLVUIPMKMSO-HNNXBMFYSA-N 491.997 2.817 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 224342504 FKQNDQBNBQPKGJ-ZCNNSNEGSA-N 459.974 2.925 0 40 JFAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 225045398 WQWUTDZVYRZJHF-RTBURBONSA-N 485.606 2.862 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 225436637 RLFUQZBKENYWQD-SFHVURJKSA-N 463.575 2.844 0 40 JFAB CCCS(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)C1 245224751 CWGQRQXZPPNFHY-QRVBRYPASA-N 485.672 2.744 0 40 JFAB CC(=O)Nc1cc(NC(=O)CN2C[C@]3(NC(C)=O)CN(C)CC[C@@H]3[C@H]2c2ccccc2)ccc1C 257231399 GGNQBZYJKMQSPQ-XSBVVTFOSA-N 477.609 2.775 0 40 JFAB Cc1c(C)n(C[C@H](O)CN(C)Cc2ccc(OCC(=O)N3CCOCC3)cc2)c2ccccc12 257245727 IQVZYMIVIXHWHQ-HSZRJFAPSA-N 465.594 2.989 0 40 JFAB CN1CCN(C(=O)C[C@@]2(COc3cccc(Cl)c3)CCCN(C(=O)c3ccn(C)n3)C2)CC1 257328681 XGRSTGVRLGYTFZ-DEOSSOPVSA-N 474.005 2.539 0 40 JFAB Cc1c(Br)ccc(NC(=O)COC(=O)CN2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1C 408655115 HIPPPCDUYXAZIK-MBZVMHRFSA-N 463.328 2.579 0 40 JFAB CC(=O)Nc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)cc2)cc1 408670973 XVYAUGPOABQRRQ-DODAUVCRSA-N 475.501 2.976 0 40 JFAB CCCCOC(=O)c1cc(NC(=O)CSc2nnc(CN3CCOCC3)n2C)ccc1Cl 409202893 VCNBIDQDCMHYSV-UHFFFAOYSA-N 482.006 2.988 0 40 JFAB COc1cc([C@H](CC(=O)N[C@@H]2CCc3ccccc3NC2=O)c2oc(C)cc(=O)c2O)ccc1O 524729455 UOOBUAUPRFBGDL-PKOBYXMFSA-N 478.501 2.960 0 40 JFAB biogenic O=C1N[C@@H](CCC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@H]45)[C@H]32)C(=O)N1Cc1ccco1 524731539 BEILBSAWGXUBLA-RLEHGOAJSA-N 466.582 2.902 0 40 JFAB biogenic Cc1ccc(CNC(=O)C2CCN(C(=O)Nc3ccccc3CN3C(=O)CNC3=O)CC2)cc1F 613065014 PLHKHQXLBVHYAZ-UHFFFAOYSA-N 481.528 2.746 0 40 JFAB Cc1cc(C)cc(C(=O)N2CCC[C@H](C(=O)NCc3cccc([C@@]4(C)NC(=O)NC4=O)c3)C2)c1 1115944168 DYPDUXZXKJOKQE-AFMDSPMNSA-N 462.550 2.527 0 40 JFAB Cc1cc(N2CC[C@@](O)(CN(C)Cc3ccc(OCCn4nc(C)cc4C)cc3)C2)ncn1 2037921680 JQAXJHCPXSLTGL-RUZDIDTESA-N 450.587 2.751 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCCC4)o3)c(=O)n2[C@@H]1c1ccccc1 641840 VYRYKFYAMLHQBU-JXTFVVQCSA-N 463.559 2.992 0 40 JFAB O=C(COC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)Nc1ccc2c(c1)OCO2 3275262 QMQMCIUMGICVAY-UHFFFAOYSA-N 468.487 2.689 0 40 JFAB Cc1cc2nnc(SCC(=O)NN3C(=O)NC4(CCC(C)CC4)C3=O)n2c2ccccc12 3444916 KBAKLBMXCDQIPM-UHFFFAOYSA-N 452.540 2.815 0 40 JFAB COc1ccccc1C[C@H](NC(C)=O)C(=O)N1CCN(C(=O)Nc2ccccc2Cl)CC1 6551554 LGYNLHUKUHXHGU-FQEVSTJZSA-N 458.946 2.772 0 40 JFAB COc1ccc(C2(CN3C(=O)[C@H](CCC(=O)NCc4ccco4)N=C3O)CCOCC2)cc1 8765480 HILBIYBBFMRPHE-FQEVSTJZSA-N 455.511 2.558 0 40 JFAB biogenic CCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2cccc(I)c2)n1 8867368 DHJZWJRLOPEXIV-UHFFFAOYSA-N 451.673 2.781 0 40 JFAB CC(=O)c1cccc(OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c1 9125709 SDSBMDKEGKJTPE-UHFFFAOYSA-N 487.578 2.528 0 40 JFAB COc1ccc(OCc2nnc(SCC(=O)NC(=O)Nc3ccc4c(c3)OCCO4)n2C)cc1 9126387 FQFLAOUNWIXFSX-UHFFFAOYSA-N 485.522 2.614 0 40 JFAB COc1cccc(CNC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)c1 9283756 OKBCAXFMOPGDEL-UHFFFAOYSA-N 459.351 2.953 0 40 JFAB NC(=O)c1ccsc1NC(=O)COC(=O)CSc1nnc(NC2CCCCC2)s1 9388169 QRTNMXPTMSIWQS-UHFFFAOYSA-N 455.587 2.717 0 40 JFAB COc1ccccc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(C(C)(C)C)cc2)C1 9525930 PHIMTXDSCVFDKU-KRWDZBQOSA-N 467.522 2.668 0 40 JFAB CCCCn1c(N)c(N(C(=O)CSc2nc3ccccc3[nH]2)C2CCCC2)c(=O)[nH]c1=O 9731622 PYLXUTFTYCYVIM-UHFFFAOYSA-N 456.572 2.863 0 40 JFAB COc1ccc(S(=O)(=O)NC[C@H](c2ccco2)S(=O)(=O)c2ccc(F)cc2)cc1OC 9740929 NPCSDWGDILSVFN-HXUWFJFHSA-N 469.512 2.929 0 40 JFAB CCS(=O)(=O)N1CCc2cc(C(=O)CSc3nnc(NC[C@H]4CCCO4)s3)ccc21 9846677 XVNPRGBWTHTKHZ-OAHLLOKOSA-N 468.626 2.816 0 40 JFAB O=C(Nc1ccc(Br)cc1)c1cccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)c1 12030590 RQCAFTNGSKBKOZ-MRXNPFEDSA-N 458.355 2.662 0 40 JFAB CCn1cnc2c1c(=O)n(CC(=O)Nc1nc3c(s1)C[C@H](C)CC3)c(=O)n2Cc1ccccc1 12506288 AEGTWMNAKFWBBB-OAHLLOKOSA-N 478.578 2.648 0 40 JFAB C[C@H](NC(=O)CSc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1)c1ccc2c(c1)CCCC2 12633065 SEOYMSKXRZMWNS-SFHVURJKSA-N 488.679 2.866 0 40 JFAB C[C@@]12CCC(=O)N1[C@@H](C(=O)NCCN1C(=O)S/C(=C\c3ccc(OC(F)F)cc3)C1=O)CS2 12948589 OYMSCMUUMQSSLT-GEPPIVICSA-N 497.545 2.895 0 40 JFAB COc1cc(C(=O)N[C@H](C)C(=O)OCC(=O)Nc2ccc(C)c(Cl)c2)cc(OC)c1OC 13058295 KHMBYOICWWRUGN-CYBMUJFWSA-N 464.902 2.974 0 40 JFAB O=C(/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1)OCC(=O)N1CCc2ccccc21 13075936 GMBYDAYXRWGJNA-FMIVXFBMSA-N 466.515 2.904 0 40 JFAB COc1cc(CN(C)C(=O)Cn2[nH]c(=O)c3ccccc3c2=O)ccc1OCc1ccccc1 13108125 DFBIVLSKVUEDOE-UHFFFAOYSA-N 459.502 2.936 0 40 JFAB C[C@@H](OC(=O)c1cc2ccccc2cc1O)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 13150097 UJCLBOKYIBMTJI-MRXNPFEDSA-N 484.530 2.750 0 40 JFAB CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 13495483 OFKDRUABGYQCHL-PZJWPPBQSA-N 468.558 2.518 0 40 JFAB CCOC(=O)c1ccc(N(CC(=O)NC2CCCC2)C(=O)CNC(=O)c2cccs2)cc1 13506369 SWWMDKXZNSVMIB-UHFFFAOYSA-N 457.552 2.747 0 40 JFAB COCCNC(=O)[C@H](c1ccc(C)o1)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21 13508426 UMZSZRBIVJRPKW-VWLOTQADSA-N 475.549 2.908 0 40 JFAB O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)NCCCN1CCCCC1 13674471 LOVCKOYPXUBNOZ-UHFFFAOYSA-N 491.585 2.784 0 40 JFAB COc1ccc(C2=NO[C@@H]3[C@@H]4C[C@@H]([C@H]5C(=O)N(c6ccc7c(c6)OCO7)C(=O)[C@@H]45)[C@H]23)c(OC)c1 13813677 UXSCWHBNBOKZKX-UZLUQKTDSA-N 462.458 2.607 0 40 JFAB Cc1cccc(N(CCCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)S(C)(=O)=O)c1 13856252 SKCGWAGUYPCBCQ-UHFFFAOYSA-N 473.595 2.614 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)c(OC)c3)c(=O)n2[C@H]1c1ccc(F)cc1 16682419 ONJKAAPXYSBORD-SRKIZSPNSA-N 468.506 2.652 0 40 JFAB COc1ccc(NC(=O)Cn2cc(OC)c(=O)cc2CN2CCN(c3ccccc3)CC2)cc1OC 16960001 JTPUPPOTMKBNGH-UHFFFAOYSA-N 492.576 2.835 0 40 JFAB O=C1c2ccccc2S(=O)(=O)c2cc(C(=O)N3CCN(Cc4ccc5c(c4)CCO5)CC3)ccc21 21959802 UFCPVXBRBIFZRA-UHFFFAOYSA-N 488.565 2.957 0 40 JFAB CCOC(=O)C1CCN(C(=O)COc2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)CC1 22232727 CUBUJKJMIYMYIV-UHFFFAOYSA-N 492.569 2.972 0 40 JFAB CC[C@@]1(c2ccc(C)cc2)NC(=O)N(CN2CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)C1=O 23873272 QNGVFGBMXUFYBN-VWLOTQADSA-N 484.622 2.815 0 40 JFAB CCOC(=O)c1cc(C)n(CC(=O)Nc2cc(C(C)(C)C)nn2[C@H]2CCS(=O)(=O)C2)c1C 25161713 FVQACBTXJQLALH-INIZCTEOSA-N 464.588 2.774 0 40 JFAB Cc1ccc(S(=O)(=O)NCc2ccco2)cc1C(=O)NCc1ccnc(N2CCCC2)c1 30012423 KHAOEXTWHFGAFL-UHFFFAOYSA-N 454.552 2.992 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N(CC(N)=O)Cc2ccc(OCc3ccccc3)cc2)cc1 48355285 PFYPJBQYLPGGOP-UHFFFAOYSA-N 495.601 2.709 0 40 JFAB CCOc1ccccc1N1CCN(CC2=C(C(=O)OC)[C@@H](c3ccccc3)NC(=O)N2)CC1 57414271 SQXLMGRHLBWZJH-HSZRJFAPSA-N 450.539 2.689 0 40 JFAB NS(=O)(=O)c1ccc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1 58160013 UIDXDPJAURURMN-UHFFFAOYSA-N 450.564 2.909 0 40 JFAB CCS(=O)(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)C[C@@H]1c1ccc(OC)cc1OC 89274324 ZSUMAQRVCZBYGU-LJQANCHMSA-N 467.569 2.576 0 40 JFAB CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1 107613326 DIIVNOYSMKCVGP-IBGZPJMESA-N 469.567 2.809 0 40 JFAB COc1ccc(CN(C(=O)C(C)C)[C@H](Cc2ccccc2)C(=O)NCCN2CCOCC2)cc1 223274817 KVWNJLFFVGTFCE-RUZDIDTESA-N 467.610 2.740 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O 223609065 GFEOSKYWDUBHMZ-IBGZPJMESA-N 475.611 2.713 0 40 JFAB COc1ccc(-c2noc(CNS(=O)(=O)c3ccc4c(c3)CCCN4C(C)=O)n2)cc1OC 223619583 AATAQDJMOYDQOA-UHFFFAOYSA-N 472.523 2.531 0 40 JFAB COc1ccc(S(=O)(=O)N(C)CC(=O)N(C)Cc2nc(-c3ccc(Cl)cc3)no2)cc1OC 223834551 UAKIYZGWEGMEHR-UHFFFAOYSA-N 494.957 2.686 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 224197832 RLWVFVSMMIZLSR-NRFANRHFSA-N 463.575 2.844 0 40 JFAB O=C(NCc1ccc(CN2CCOCC2)cc1)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1 224570081 NEGXBJFZIGFMMZ-UHFFFAOYSA-N 489.613 2.516 0 40 JFAB CN(Cc1nc(-c2ccccc2)no1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O 224832746 XNFPLLIHPYLGLT-UHFFFAOYSA-N 486.550 2.713 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(CN4CCCC4=O)cc3)CC2)cc1 225480947 XZBNOVWGBIRUAD-UHFFFAOYSA-N 469.607 2.835 0 40 JFAB COC(=O)c1ccc(OC)c(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1 225492053 MJCZEMGRVDYQMU-UHFFFAOYSA-N 450.488 2.660 0 40 JFAB CCc1nccn1CC(=O)N1CC[C@H](Oc2ccc(Cl)cc2)[C@@H](CC(=O)N2CCN(C)CC2)C1 257322178 WEWOSIBBYBHMIJ-UGKGYDQZSA-N 488.032 2.559 0 40 JFAB COc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O 260761418 UCQGCAJQAFCDGH-QGZVFWFLSA-N 479.574 2.542 0 40 JFAB CCc1ccccc1N(CC(=O)N(Cc1ccc(OC)cc1)[C@H](CC)C(=O)NC)S(C)(=O)=O 260862974 TWFXDKVKAKAETD-OAQYLSRUSA-N 475.611 2.577 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc4c(c3)sc(=O)n4C)C2)cc1 260894829 FWKIDJHREOMIMN-AWEZNQCLSA-N 461.565 2.648 0 40 JFAB C[C@@H](Oc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1)C(=O)N1CCOCC1 408605107 MOSVGIQVJLWBAZ-HXUWFJFHSA-N 472.607 2.956 0 40 JFAB CN(C)S(=O)(=O)N(CC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccccc1 408615496 AZSIGHHRIBDXLP-UHFFFAOYSA-N 470.517 2.667 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1C(=O)N1CCOCC1 408618349 FTGFTFQCYURPLA-UHFFFAOYSA-N 478.014 2.940 0 40 JFAB COc1ccc(N(CC(=O)NCc2cccnc2)S(=O)(=O)c2ccc(C)cc2)cc1OC 645988 QSLJPABGISVSBH-UHFFFAOYSA-N 455.536 2.919 0 40 JFAB COc1cc(NC(=O)CN2C(=O)N[C@@](C)(c3cccc(Br)c3)C2=O)cc(OC)c1 2624668 LTFHQWZPDFLODT-FQEVSTJZSA-N 462.300 2.872 0 40 JFAB COCCCNC(=S)N(Cc1cccnc1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O 6136163 QPPXWMLAKBNBSW-UHFFFAOYSA-N 456.568 2.854 0 40 JFAB O=C(CN(C(=O)CCC(=O)Nc1ccccn1)c1ccc2c(c1)OCCO2)NCCc1ccccc1 6548748 PTHQKINDDMDHMB-UHFFFAOYSA-N 488.544 2.964 0 40 JFAB CNC(=O)c1ccc(CN(C)CC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1 8945516 NAWRIQXZKQXMFD-UHFFFAOYSA-N 472.611 2.681 0 40 JFAB Cc1ccc(C(=O)OCC(=O)c2ccc(Br)cc2)cc1S(=O)(=O)N1CCOCC1 9124920 GKCIHDMDAZOMLI-UHFFFAOYSA-N 482.352 2.818 0 40 JFAB CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)c1 9244617 MAFLWTYQDGZKPU-UHFFFAOYSA-N 486.015 2.846 0 40 JFAB COc1ccc(C(=O)N(C)Cc2cnn(Cc3ccccc3)c2)cc1S(=O)(=O)NC1CC1 9337326 ATCRKRPOGOMFQR-UHFFFAOYSA-N 454.552 2.653 0 40 JFAB CCOC(=O)c1c(C)[nH]c(C(=O)N2CCN(S(=O)(=O)c3ccccc3Br)CC2)c1C 9398520 AJYXTJGCHQJNMR-UHFFFAOYSA-N 498.399 2.717 0 40 JFAB O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1)c1ccccc1 9417526 FAGXCIBBQGDJOT-DEOSSOPVSA-N 495.576 2.700 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)cc1 9507152 SNXMKUGBVMWXQA-UHFFFAOYSA-N 474.004 2.873 0 40 JFAB O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl)Nc1cccc(F)c1 9665351 YMMQBISBYAOUMY-UHFFFAOYSA-N 491.324 2.949 0 40 JFAB COc1cc(C(=O)NCC(=O)N2CCC[C@H](c3nc4ccccc4[nH]3)C2)cc(OC)c1OC 10544820 SBVXFQQWSPHYSG-HNNXBMFYSA-N 452.511 2.725 0 40 JFAB CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N3CCc4sccc4C3)CC2)cc1 10923802 AQPOCCXHCWIUHW-UHFFFAOYSA-N 462.593 2.910 0 40 JFAB CC(=O)c1ccc(N2CCN(C(=O)CCNS(=O)(=O)c3cc(C)ccc3C)CC2)c(F)c1 11005948 GPJYNBPTQBPZTQ-UHFFFAOYSA-N 461.559 2.662 0 40 JFAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cn2)CC1 12569093 DAOZGAIMPHSDTC-UHFFFAOYSA-N 472.567 2.840 0 40 JFAB CCc1ccc(N(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c2nc3ccccc3s2)cc1 12577596 CFZZKJSETIQAJQ-UHFFFAOYSA-N 474.546 2.971 0 40 JFAB CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)c2cccc(OC(F)F)c2)ccc1Cl 12648531 WPPQAAVLOLSLPZ-UHFFFAOYSA-N 462.858 2.987 0 40 JFAB COc1cccc(N(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)[C@H](C)C(=O)NC2CCCC2)c1 12701607 UDRNZZDQYMCKRD-MRXNPFEDSA-N 466.517 2.968 0 40 JFAB COc1ccc(C(=O)N(CCC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c(OC)c1 12778196 WSQQCXCBGFJMNF-UHFFFAOYSA-N 466.538 2.877 0 40 JFAB CN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C(=O)Nc1ccccc1I 12791961 JUDHEXZMNPVIGD-LJQANCHMSA-N 461.259 2.839 0 40 JFAB CC(C)(C)NC(=O)CN1CCN(C(=O)CSc2nnc(-c3cccc(Br)c3)o2)CC1 12885312 YOZGGDYKJUPCLD-UHFFFAOYSA-N 496.431 2.650 0 40 JFAB O=C(c1ccc(N2C(=O)c3ccccc3C2=O)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1 12976459 NBXCQGULVMLBEA-UHFFFAOYSA-N 475.526 2.634 0 40 JFAB NC(=O)c1ccc(S(=O)(=O)N2CCN([C@@H](C(=O)Nc3ccc(F)cc3)c3ccccc3)CC2)cc1 12993657 FAFNXZPIFKZTQH-HSZRJFAPSA-N 496.564 2.611 0 40 JFAB COCCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NCCC(C)C)c1ccc(OC)c(OC)c1 13030536 CKFJJWOBEJLNLF-VWLOTQADSA-N 497.596 2.827 0 40 JFAB O=C(Cc1cccc2ccccc12)NCC(=O)N1CCN(CC(=O)Nc2ccccc2Cl)CC1 13163433 ITOWVWSFONLONM-UHFFFAOYSA-N 478.980 2.935 0 40 JFAB COc1ccc(OC)c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(F)ccc3OC)C2)c1 13580740 AKAIAVGZDUMFEK-AWEZNQCLSA-N 452.504 2.891 0 40 JFAB COc1ccccc1-c1noc(COC(=O)c2ccc(OC)c(S(=O)(=O)NC3CC3)c2)n1 14067344 UPWSBZLKKTXCLQ-UHFFFAOYSA-N 459.480 2.552 0 40 JFAB Cc1cccc(NC(=O)[C@H](C)OC(=O)[C@@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)c1 14157295 NGRFSXOUXIDFNM-DLBZAZTESA-N 455.536 2.726 0 40 JFAB O=C(CCc1ccsc1)OCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 19196320 JAMIFGJGEXEUST-UHFFFAOYSA-N 476.620 2.636 0 40 JFAB COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Sc2nnc(CN3CCCC3=O)n2-c2ccccn2)c1C 21442671 NPPXMFGBRGBNOM-OAHLLOKOSA-N 482.566 2.880 0 40 JFAB COc1ccc(NC(=O)CN(C)C(=O)[C@@H](NS(=O)(=O)/C=C/c2ccccc2)C(C)C)cc1 24814965 VOBFXTSKVDPYFP-FRFYRWIFSA-N 459.568 2.707 0 40 JFAB O=S(=O)(c1ccc(F)c(F)c1)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1 24840403 SJSFIKFHXYUXCV-UHFFFAOYSA-N 456.478 2.605 0 40 JFAB Cc1ccc([C@@]2(c3ccccc3)NC(=O)N(CC(=O)Nc3sccc3C(N)=O)C2=O)cc1C 25794803 DPDMNWMZEWHNTE-XMMPIXPASA-N 462.531 2.898 0 40 JFAB O=C(O)CCC(=O)Nc1ccc2c([C@@H](C(=O)O)N3CCN(c4ccccc4)CC3)c[nH]c2c1 31817938 WAAJQNSGQSAXJD-QHCPKHFHSA-N 450.495 2.919 0 40 JFAB COC(=O)c1c(NC(=O)CN2CCN(S(=O)(=O)c3ccccc3)CC2)sc2c1CC[C@@H](C)C2 35414277 AEJDIEOPYHWEPH-MRXNPFEDSA-N 491.635 2.605 0 40 JFAB aggregator Cc1cc(S(N)(=O)=O)cc(NC(=O)CN[C@@H](C(=O)Nc2ccccc2)c2ccccc2)c1C 40149537 PAKFJJZMUYJDPA-HSZRJFAPSA-N 466.563 2.859 0 40 JFAB CC(=O)N1CCC(N(Cc2ccc3c(c2)CCO3)C(=O)[C@H]2CCCN(C(=O)C(C)C)C2)CC1 58355382 JQOHORDGUXHRMG-QFIPXVFZSA-N 455.599 2.856 0 40 JFAB Cc1cccc(N2CCN(CCCCNC(=O)[C@H]3CCCN3S(=O)(=O)c3cccs3)CC2)c1 68821362 JMKLGMXMYXMIFA-JOCHJYFZSA-N 490.695 2.928 0 40 JFAB COC(=O)c1nc(NC(=O)C[C@@H]2NC(=O)c3ccccc3NC2=O)sc1Cc1ccccc1 96115041 YFOHLEYGPFLJRM-INIZCTEOSA-N 464.503 2.600 0 40 JFAB biogenic C[C@@H]1[C@@H](NC(=O)CN2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)CCC[C@H]1C 104747884 MENMKRTZHATYND-GJYPPUQNSA-N 461.550 2.953 0 40 JFAB CCOC(=O)CN1C(=O)S/C(=C\c2ccc(OCC(=O)N3CCCC3)c(OCC)c2)C1=O 106742458 PAUOZKWQNYFZGQ-PDGQHHTCSA-N 462.524 2.686 0 40 JFAB C[C@H](NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccc2c(c1)OCCO2 222690812 JRVBVIKQGBXMMT-AWEZNQCLSA-N 466.943 2.623 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 222937846 TUOQRNYIHPJGKV-IBGZPJMESA-N 466.003 2.968 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 223079138 JCFDUGCSAUATKO-NRFANRHFSA-N 459.612 2.931 0 40 JFAB COc1ccc(OC)c([C@H](C)NC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c1 223175793 ZLBWSUVVIWXYIX-INIZCTEOSA-N 478.567 2.899 0 40 JFAB CC(C)(C)c1ccccc1OCCNC(=O)c1ccc(CS(=O)(=O)N2CCOCC2)cc1 223721290 MPCUYHRQNADEFQ-UHFFFAOYSA-N 460.596 2.955 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 223989579 ZRGDDLWYBUFMSQ-OAHLLOKOSA-N 499.992 2.807 0 40 JFAB O=S(=O)(Cc1ccc(Cl)cc1)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224310698 GOVSGHRZOCYIOJ-UHFFFAOYSA-N 458.989 2.623 0 40 JFAB Cc1ccc(S[C@H](C)C(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 224433407 XQWIPDPVTVCQBG-GOSISDBHSA-N 464.609 2.692 0 40 JFAB COc1ccc(N([C@@H](C)C(=O)NCc2cccc(CN3CCCC3)c2)S(C)(=O)=O)cc1OC 224629873 YBSPGQMYCHCCGL-SFHVURJKSA-N 475.611 2.771 0 40 JFAB CC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)C[C@@H](C(=O)Nc1ccc(N3CCOCC3)cc1)O2 225005701 RILDCEUKHCFEFM-QFIPXVFZSA-N 473.595 2.986 0 40 JFAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 225399069 LMCNTUOTFMFPBF-JOCHJYFZSA-N 475.611 2.795 0 40 JFAB Cc1ccccc1[C@H]1c2sc(=O)[nH]c2S[C@@H]2[C@H]3C[C@@H]([C@@H]4C(=O)N(CCC(=O)O)C(=O)[C@@H]43)[C@H]12 245236206 QSFRAHJSAUCHEZ-JGMJVPOWSA-N 470.572 2.693 0 40 JFAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3[C@@H]3C=CC=NN32)cc1OC 253487450 KQHPQMMPALRFHS-DVWBAYGPSA-N 465.893 2.954 0 40 JFAB COc1ccc(CN(C)[C@H]2[C@H](NC(=O)c3cc(C)no3)C[C@@H](Oc3cccc(F)c3)[C@@H]2O)cc1 257214533 CMJIIFWPCDXDMI-HTDNTCHWSA-N 469.513 2.942 0 40 JFAB Cc1ccc(N2C[C@]3(CCN(C(=O)c4ccccc4OCCN4CCOCC4)C3)OC2=O)cc1 257245160 IOHKHGNLMMOIEN-AREMUKBSSA-N 465.550 2.948 0 40 JFAB C[C@H]1CCCN(c2cc(N3CCC[C@@H](C)C3)nc(NC(=S)NCCN3CCOCC3)n2)C1 260739819 PRKRXYBQMFDXIK-KDURUIRLSA-N 461.680 2.568 0 40 JFAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCOCC2)c2cc(C)ccc2C)cc1 408605574 JNFQOJZBBCUTOT-UHFFFAOYSA-N 459.612 2.646 0 40 JFAB C[C@@H](C(=O)NCCSCc1ccccc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 408704486 OFKGVFYHQXRNDE-INIZCTEOSA-N 450.582 2.662 0 40 JFAB CCCCNC(=O)c1ccccc1NC(=O)[C@H](C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 408705199 ZQIKQVCKTCUGTR-INIZCTEOSA-N 475.567 2.781 0 40 JFAB Cc1cc(C)cc(OC[C@@]2(O)CN(CC3(O)CCN(c4cccc(F)c4)CC3)CC[C@@H]2O)c1 585286738 ICPSBZDOEMOATH-AHWVRZQESA-N 458.574 2.651 0 40 JFAB Cc1ccc(-c2nnn(CC(=O)N(C[C@H]3CCCO3)[C@H](C(=O)NC3CCCC3)c3ccc(C)o3)n2)o1 886171 HPKHKRREHBGTFO-XXBNENTESA-N 496.568 2.951 0 40 JFAB COc1cc2cc(CN(C[C@H]3CCCO3)C(=S)NC[C@H]3CCCO3)c(=O)[nH]c2cc1OC 895626 ZJRKYMMBMGNYHK-QZTJIDSGSA-N 461.584 2.580 0 40 JFAB COc1cc2cc(CN(CCO)S(=O)(=O)c3c(C)cc(C)cc3C)c(=O)[nH]c2cc1OC 923378 JIWAMJFYHJFNCH-UHFFFAOYSA-N 460.552 2.654 0 40 JFAB CC1CCC2(CC1)NC(=O)N(NC(=O)CN1CCC[C@@H]1c1ccc3c(c1)OCCCO3)C2=O 9253442 DZNJQJPLEIGUJG-COYKAVQBSA-N 456.543 2.517 0 40 JFAB CCn1c(COC(=O)c2cc(=O)[nH]c3ccccc23)nc2cc(S(=O)(=O)N(C)C)ccc21 9468489 VZQSCJCUYXXYRM-UHFFFAOYSA-N 454.508 2.505 0 40 JFAB COc1cccc(/C=C(/C(=O)OCC(=O)NCCN2C(=O)CSC2=O)c2ccccc2)c1 9634226 OLKNPSXJLADJPI-CPNJWEJPSA-N 454.504 2.591 0 40 JFAB O=C(NCCn1nc(-c2ccccc2)ccc1=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 9660827 FXIHUHVFAINEMP-UHFFFAOYSA-N 466.563 2.515 0 40 JFAB O=C(CN1CCC[C@@H]1c1ccc2c(c1)OCCCO2)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 9728638 FLQNNCZSLRQKQR-HSZRJFAPSA-N 499.633 2.659 0 40 JFAB CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OS(=O)(=O)c1ccc(Br)cc1 9761677 CHANJZBGBXSAPW-UHFFFAOYSA-N 479.308 2.939 0 40 JFAB COC(=O)c1ccc(OC)c(CN2N=N[C@H]3C(=O)N(c4ccc(OC)c(Cl)c4)C(=O)[C@H]32)c1 9837415 KBXZXOYSHYXPTP-MSOLQXFVSA-N 458.858 2.637 0 40 JFAB CCS(=O)(=O)N1CCc2cc(C(=O)COC(=O)CCCOc3ccc(OC)cc3)ccc21 9957726 HCCKMOAUBUYKCM-UHFFFAOYSA-N 461.536 2.993 0 40 JFAB CCOC(=O)c1oc2ccccc2c1COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 9958385 RFHYSRCRYWQUFM-UHFFFAOYSA-N 473.503 2.987 0 40 JFAB NC(=O)c1c(NC(=O)[C@H]2CCCN2S(=O)(=O)c2cccs2)sc2c1CCCCC2 10187014 FHLXLSDGIOAXEN-CYBMUJFWSA-N 453.611 2.969 0 40 JFAB CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)c2ccc(S(N)(=O)=O)cc2)sc2c1CC[C@@H](C)C2 10795056 BKVCZEXOYLVETE-CHWSQXEVSA-N 494.591 2.881 0 40 JFAB O=C(Nc1cccc(Br)c1)c1ccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)cc1 12029909 VMXZQTHNSYZEEH-MRXNPFEDSA-N 458.355 2.662 0 40 JFAB Cc1cccc(NS(=O)(=O)c2cccc(C(=O)NN3C(=O)NC4(CCCCC4)C3=O)c2)c1 12541758 ZQDWSTNDBYHGMT-UHFFFAOYSA-N 456.524 2.695 0 40 JFAB O=C(COc1cccc2cccnc12)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 12591877 NVTVMPXJXSGZLK-UHFFFAOYSA-N 451.548 2.635 0 40 JFAB COc1ccc(Cl)cc1NS(=O)(=O)c1cccc(C(=O)NCCCN2CCCC2=O)c1 12905929 UYLGKUYKQVCECW-UHFFFAOYSA-N 465.959 2.892 0 40 JFAB COC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccc(NS(C)(=O)=O)cc3)o2)c1 13496160 SLAIQJPNCQQPFA-UHFFFAOYSA-N 462.509 2.626 0 40 JFAB NC(=O)c1c(NC(=O)CSc2nc(O)c(-c3ccccc3)c(=O)[nH]2)sc2c1CCCC2 13844174 LFTDNZWRMXBXLO-UHFFFAOYSA-N 456.549 2.913 0 40 JFAB NS(=O)(=O)c1ccc(CCNC(=O)c2ccc3c(c2)C[C@H](c2ccccc2)OC3=O)cc1 14169207 VMNGDKSMBIEMGK-JOCHJYFZSA-N 450.516 2.761 0 40 JFAB CC(C)C(=O)Nc1ccc(C(=O)[C@H](C)OC(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)cc1 14199453 XQYCLBYUJLINSQ-INIZCTEOSA-N 475.567 2.832 0 40 JFAB C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)N(C)CC(=O)NCc2ccco2)c1 14228288 JMMJNXJTGWJXQC-QGZVFWFLSA-N 467.547 2.808 0 40 JFAB CCOc1ccc(Br)cc1S(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)NC 14250350 ARTBUOIGHREMFW-INIZCTEOSA-N 453.358 2.709 0 40 JFAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)c1 14412049 NRJFTLFEBUNGNW-UHFFFAOYSA-N 489.333 2.971 0 40 JFAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)C2CCN(S(C)(=O)=O)CC2)cc1 14807521 QKIDZPQRHMHHIT-QHCPKHFHSA-N 499.589 2.588 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)NCCn2c(C)nc3ccccc32)c1 15136060 PNCZNBHJFKKOQV-UHFFFAOYSA-N 499.637 2.642 0 40 JFAB COc1cc(NC(=O)Cn2nc3ccc(C(=O)Nc4ccc(C)cc4)cn3c2=O)cc(OC)c1 15829573 QJXQBCJJUSGHJL-UHFFFAOYSA-N 461.478 2.713 0 40 JFAB COc1ccccc1N1CCN(C(=O)c2ccc(N3C(=O)[C@@H](C)CS3(=O)=O)cc2Cl)CC1 15858363 UVUOBOLYOAJPRL-HNNXBMFYSA-N 477.970 2.624 0 40 JFAB O=C1[C@@H]2[C@H](Cc3ccccc3)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1c1ccc2c(c1)OCCO2 15957613 RLHWBSSYCMUDNB-BMEWAZJXSA-N 481.508 2.626 0 40 JFAB biogenic CCN(CC)S(=O)(=O)c1ccc(OC)c(NS(=O)(=O)c2cc(OC)ccc2OC)c1 16151310 UQPVKCKTMVHQBO-UHFFFAOYSA-N 458.558 2.544 0 40 JFAB CSc1nc2nc(C)c(CCC(=O)NC[C@@H](c3ccc(F)cc3)N3CCOCC3)c(C)n2n1 18046994 FGJRUPJFAYKZHX-FQEVSTJZSA-N 472.590 2.724 0 40 JFAB COc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)c3cc(OC)ccc3OC)CC2)cc1 20018056 UBVCFASWJODPMB-INIZCTEOSA-N 462.568 2.991 0 40 JFAB O=C(NCCc1ccc(S(=O)(=O)N2CCCC2)cc1)C(=O)Nc1cccc(C(F)(F)F)c1 22229046 MODAUNDJLNWGLI-UHFFFAOYSA-N 469.485 2.787 0 40 JFAB C[C@]1(CCc2ccccc2)NC(=O)N(CN2CCN(CC(=O)Nc3ccccc3Cl)CC2)C1=O 22912941 LSASOTLKPVTZGB-RUZDIDTESA-N 484.000 2.797 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3ccccc3OCC)CC2)NC(=O)N[C@@H]1c1ccco1 23697187 PJJVHMXDLKZXTG-JOCHJYFZSA-N 454.527 2.672 0 40 JFAB CC[C@]1(c2ccc(C)cc2)NC(=O)N(CN2CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)C1=O 23873273 QNGVFGBMXUFYBN-RUZDIDTESA-N 484.622 2.815 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N[C@@H](C)C(=O)NCC1(NC(=O)OC(C)(C)C)CCCCCC1 24495139 SEUAXIJRRULBPK-HNNXBMFYSA-N 472.608 2.692 0 40 JFAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)CN2CCN(c3ccccn3)CC2)cc1 24572781 LDXZNKCPNYPVTG-UHFFFAOYSA-N 479.606 2.663 0 40 JFAB COC(=O)c1cc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3C)CC2)cc(C(=O)OC)c1 24611562 IMBAFHQQUMTLMN-UHFFFAOYSA-N 488.562 2.749 0 40 JFAB Nc1c(N(Cc2ccccc2)Cc2nnsc2Cl)c(=O)[nH]c(=O)n1Cc1ccccc1 27308691 JQWKKSUDXZAOAC-UHFFFAOYSA-N 454.943 2.879 0 40 JFAB Cc1nc2c(C(=O)NCCCn3ccnc3)nc(-c3ccccc3)cc2n1[C@H]1CCS(=O)(=O)C1 32616390 HMNZVFJQZXWTNK-IBGZPJMESA-N 478.578 2.783 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)N2C[C@H](C(=O)N(C)C)Oc3ccccc32)c1 32810523 WWVHQHGERXSDDY-OAQYLSRUSA-N 459.568 2.522 0 40 JFAB CCOC(=O)[C@H](c1ccc(Cl)cc1)N1CCN(C(=O)c2ccc3c(c2)OCC(=O)N3)CC1 32850853 IIDCXPWFZFXSGK-NRFANRHFSA-N 457.914 2.733 0 40 JFAB CCOC(=O)Cn1c(C)c(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)c2ccccc21 33787211 TUKUGNPQGSGEOB-WQRHYEAKSA-N 465.462 2.985 0 40 JFAB O=C(CCc1nc2ccccc2n1-c1ccccc1)NCCN1CCN(c2ncccn2)CC1 70007961 LKNMPPTUJWQXJP-UHFFFAOYSA-N 455.566 2.687 0 40 JFAB O=C(CNC(=O)c1ccccc1)NC[C@H]1CC[C@H](C(=O)N2CCN(c3ccccc3)CC2)CC1 101435244 AKKHDPUATIDSNS-DKXQDJALSA-N 462.594 2.688 0 40 JFAB COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)CCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1 101985547 ZRKRBWNCENLMJV-RTBURBONSA-N 483.546 2.776 0 40 JFAB CC(=O)OC(OC(C)=O)[C@]12C=C[C@H](O1)[C@@H]1C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)[C@@H]12 169685353 DIPYURAAKXFSKI-XTDOFWJNSA-N 473.787 2.624 0 40 JFAB CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 222613810 CQZORRUEDRDNDP-KNQAVFIVSA-N 499.633 2.986 0 40 JFAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O 222858879 DOJMPUYQRCXGHW-LJQANCHMSA-N 477.602 2.777 0 40 JFAB COc1ccc(C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cc1S(=O)(=O)N1CCCCC1 222917893 SVXZBFATWSYWGK-UHFFFAOYSA-N 495.623 2.681 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 223099037 JGKVMYDPCMHSOT-QFIPXVFZSA-N 459.612 2.949 0 40 JFAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1CCCN1CCOCC1 223262796 SLODPFVERBVVNH-BJKOFHAPSA-N 470.687 2.756 0 40 JFAB CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O 223497917 SRBPPJYORAYIMR-HSZRJFAPSA-N 489.638 2.837 0 40 JFAB C[C@H](C(=O)NCCOc1cccc2ccccc12)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 223536700 ZTIXDSVGKIJMQE-QGZVFWFLSA-N 470.547 2.961 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O 223618468 MUXIZZQDIZPHJQ-SFHVURJKSA-N 473.595 2.517 0 40 JFAB Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)N[C@H](C)C(=O)O)S3)[C@H](c3ccc(O)cc3)C2)cc1 252494748 ODNWPTRWKQYMAO-UAOJZALGSA-N 480.546 2.829 0 40 JFAB CN1CCN(C(=O)CC2(COc3ccc(Cl)cc3)CCN(C(=O)c3cnccn3)CC2)CC1 257231081 GFDKSUQKNUQARO-UHFFFAOYSA-N 471.989 2.596 0 40 JFAB C[C@]1(O)CCN(C(=O)c2ccc(OCCN3CCCC3=O)cc2)C[C@@H]1Oc1cccc(F)c1 257244539 ILUQEEKPHZSSNI-DHLKQENFSA-N 456.514 2.871 0 40 JFAB CN1CCN(C(=O)C[C@H]2CN(C(=O)COc3ccc(F)cc3)CC[C@@H]2Oc2ccc(F)cc2)CC1 257339300 ZBDMCZYBXHMXJH-CYFREDJKSA-N 487.547 2.804 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 408615653 BTTZBSYEBVAZAX-UHFFFAOYSA-N 456.904 2.549 0 40 JFAB COC[C@@H](C)NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1 408619483 IOJLHFJVNACDTF-OAHLLOKOSA-N 455.374 2.791 0 40 JFAB O=C([C@H]1C[C@@H](NCc2ccc(F)cc2)[C@H](c2cnc(-c3ccccc3)[nH]2)[C@@H]1O)N1CCOCC1 2332241879 ZJJNSVHIFLOHDE-XWVZOOPGSA-N 464.541 2.697 0 40 JFAB C[C@H](NC(=O)c1ccccc1NC(=O)CN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1 983137 KXRDIAIOAXSASC-INIZCTEOSA-N 463.515 2.961 0 40 JFAB CC1(C)O[C@@H]2[C@H](COC(=O)c3ccccc3)O[C@@H](n3ccc(NC(=O)c4ccccc4)nc3=O)[C@@H]2O1 1255033 TZLDOHYHINLXCG-BWKHYTDRSA-N 491.500 2.770 0 40 JFAB biogenic COc1cc(/C=C/C(=O)NC2=NCCS2)cc(S(=O)(=O)N2CCc3ccccc32)c1OC 2618747 ZOSNSJKTQYXSGN-BQYQJAHWSA-N 473.576 2.687 0 40 JFAB O=C(CN1c2cccc3cccc(c23)S1(=O)=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 2659055 OEGLUCKCYWKYAH-UHFFFAOYSA-N 471.560 2.772 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)N(C)CC(=O)Nc2cccc(OC)c2)cc1 3430886 UHWWQHOEZILSNL-NTCAYCPXSA-N 459.568 2.836 0 40 JFAB COc1ccc(Cl)cc1-c1ccc2c(c1)C(=O)N1CC[C@H](NC(=O)CCC(=O)O)[C@H]1C(=O)N2 8296697 JLZVZZPSTREHGE-UWJYYQICSA-N 471.897 2.532 0 40 JFAB biogenic,in-vitro CCN1C[C@@H](CN(C)CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)Oc2ccccc21 8724065 JMNCIOVPGCIRBO-HXUWFJFHSA-N 472.611 2.629 0 40 JFAB CC[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2c(O)[nH]c(=O)n(CCc3ccc(OC)c(OC)c3)c2=O)N1 8764322 JCKLMQLGCFUQED-GYCJOSAFSA-N 490.560 2.997 0 40 JFAB biogenic O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 8860996 MQTMIEOYTUWHGM-MRXNPFEDSA-N 483.637 2.572 0 40 JFAB Cc1noc(C)c1COc1ccc(CC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1 9254394 ODPDHFKFXIBUDT-UHFFFAOYSA-N 489.532 2.556 0 40 JFAB CNC(=O)[C@@H]1CN(C(=O)Cn2cnc3sc(-c4ccccc4)cc3c2=O)c2ccccc2O1 9494841 DLOGIPYEOBKXOP-IBGZPJMESA-N 460.515 2.665 0 40 JFAB C[C@H](c1ccccc1)N1C[C@H](C(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)CC1=O 9502969 XNODUDMRSRPJCK-DVCCOKJRSA-N 467.591 2.741 0 40 JFAB O=C(c1n[nH]c2ccccc12)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 9670223 KUSQCJIDHJZBFB-UHFFFAOYSA-N 455.359 2.534 0 40 JFAB CCCCN1C(=O)CC[C@H](C(=O)NCc2ccc(S(N)(=O)=O)cc2)[C@@H]1c1ccc(OC)cc1 9948920 RXOJGAFFTDNRGY-GMAHTHKFSA-N 473.595 2.739 0 40 JFAB CC(=O)N1CCc2cc(NC(=O)COC(=O)c3sccc3S(=O)(=O)N3CCCCC3)ccc21 10840927 LBOURIOQMSNDAQ-UHFFFAOYSA-N 491.591 2.627 0 40 JFAB O=C(COc1ccc(F)cc1)NCCNC(=O)c1nc(-c2ccc(C(F)(F)F)cc2)no1 12374743 YTKPNOFVQXEPRO-UHFFFAOYSA-N 452.364 2.820 0 40 JFAB COc1ccc(NC(=O)CCc2nc(-c3ccc(C)cc3)no2)cc1S(=O)(=O)N1CCOCC1 12686756 JCJPRFVNGCLJCV-UHFFFAOYSA-N 486.550 2.646 0 40 JFAB COc1ccc(NC(=O)CCn2c(=O)oc3ccccc32)cc1S(=O)(=O)N1CCCCC1 12771024 JHKKUWVFVQJLEC-UHFFFAOYSA-N 459.524 2.807 0 40 JFAB CCOC(=O)c1ccc(NC(=O)[C@H]2C[C@H]([C@H](C)O)N[C@]23C(=O)Nc2c(C)cc(C)cc23)cc1 12890153 VLLZQAAEDQPPCC-QYNSMDLWSA-N 451.523 2.625 0 40 JFAB biogenic O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(Cn2nnc3ccccc32)cc1 13128008 QKDXTGYWUPWXCL-UHFFFAOYSA-N 477.546 2.753 0 40 JFAB COc1ccc(C(=O)N[C@H](C(=O)NC[C@H](c2ccc(F)cc2)N2CCOCC2)C(C)C)cc1 13137981 XVNCEBYXPBAFFQ-PKTZIBPZSA-N 457.546 2.778 0 40 JFAB COc1ccc(NS(=O)(=O)c2cc(N3C(=O)C(C)(C)CS3(=O)=O)ccc2OC)cc1Cl 13728061 DLDPEDKZXVUCSN-UHFFFAOYSA-N 488.971 2.861 0 40 JFAB CCn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCC(=O)N[C@H]1CCCC[C@H]1C 13856343 XRHOURCMRFPCAG-ZBFHGGJFSA-N 459.572 2.744 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)N[C@@H](C)c3ccc4c(c3)OCO4)CC2=O)cc1 14023330 PDVISTDZJDLTOY-WMZOPIPTSA-N 487.578 2.676 0 40 JFAB COc1ccc(NC(=O)[C@H](NC(=O)Cc2cccc3ccccc23)C(C)C)cc1S(N)(=O)=O 14244170 QCRUEWMCGVKHLM-HSZRJFAPSA-N 469.563 2.818 0 40 JFAB COc1cc(NC(=O)CN(C)S(=O)(=O)c2ccc(OC)c(OC)c2)c(OC)cc1Cl 16188062 FYKOORQIUYBNNX-UHFFFAOYSA-N 458.920 2.634 0 40 JFAB COc1ccccc1CNC(=O)C(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1 16689725 HONTWCQPXFGSIT-IBGZPJMESA-N 494.013 2.715 0 40 JFAB CCOc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)C(=S)NCCCN3CCOCC3)cc2c1 19824427 QQYKHLYLLJSWBE-UHFFFAOYSA-N 495.649 2.921 0 40 JFAB COC(=O)c1ccc(CS(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 20495032 XQMRUQIZGHSRGQ-UHFFFAOYSA-N 452.554 2.590 0 40 JFAB O=C1CN(S(=O)(=O)c2ccc(C(=O)Nc3ncc(Cc4cccc(Cl)c4)s3)cc2)CCN1 24744630 ZSQWJLWRVDWENK-UHFFFAOYSA-N 490.994 2.760 0 40 JFAB COC(=O)CCCNC(=O)COc1c(I)cc(Cl)c2cccnc12 24835856 MEVMYHSHINBWQU-UHFFFAOYSA-N 462.671 2.941 0 40 JFAB CCOC(=O)C1=C(CN2CCc3cc(OC)c(OC)cc3C2)NC(=O)N[C@H]1c1cccs1 30673172 SQJXYAXZSUXQIQ-NRFANRHFSA-N 457.552 2.995 0 40 JFAB Cc1ccc(C(=O)NCc2cccc(CN3CCCC3)c2)cc1S(=O)(=O)N1CCOCC1 32462128 OKRIDEBCBBUXFX-UHFFFAOYSA-N 457.596 2.542 0 40 JFAB COc1cccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccc4c(c3)OCCO4)c2=O)c1 67205684 GGXXCCCWHCZDTB-UHFFFAOYSA-N 479.514 2.692 0 40 JFAB COc1ccccc1C1(CNS(=O)(=O)c2ccc(N3CCCCS3(=O)=O)cc2)CCOCC1 77200793 SANYNZWHRCUCJY-UHFFFAOYSA-N 494.635 2.652 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 222952160 YPQGROGKWJKCHY-SFHVURJKSA-N 463.575 2.762 0 40 JFAB CC1CCN(CCCNS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)CC1 224199464 ASOHOYHANAFXPS-UHFFFAOYSA-N 458.009 2.844 0 40 JFAB CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 224614349 CDSKJHITLCYTSV-NRFANRHFSA-N 463.575 2.578 0 40 JFAB COC(=O)[C@]1(CCSC)N[C@H](c2ccccc2C)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21 245230379 QGKJXAMFYPSPLC-UXGLMHHASA-N 496.585 2.881 0 40 JFAB CNC(=O)c1cccc([C@H]2CN(C(=O)C3(C)CCN(C(=O)c4ccccc4)CC3)CCN2C)c1 257277365 NXSABPHAOXWARI-HSZRJFAPSA-N 462.594 2.804 0 40 JFAB CNC(=O)c1sc2nc([C@H]3CCCCN3C(=O)CCCNc3ncccn3)ccc2c1N 257303808 SIUDONDJAIUCDR-MRXNPFEDSA-N 453.572 2.974 0 40 JFAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 261001243 RQUYMWZPVGTQDW-ROUUACIJSA-N 493.601 2.932 0 40 JFAB O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)NCc1ccccc1Cl 408597956 WYVXHIZJRCIWAP-UHFFFAOYSA-N 459.351 2.710 0 40 JFAB O=C1N[C@@H](CC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@@H]45)[C@H]32)C(=O)N1Cc1ccccc1 524729225 KKKMURGQCMALKI-AQBORDMYSA-N 462.594 2.919 0 40 JFAB biogenic CCN(CCO)C(=O)Cc1ccc2c(c1)CN(Cc1ccccc1)CC(=O)NCCCCCO2 643571988 XCVZVVKGTOEVBB-UHFFFAOYSA-N 467.610 2.751 0 40 JFAB Cc1cc(C(=O)N2CCCCC3(CCN(Cc4ccccc4)CC3)C(=O)OC[C@@H](O)[C@@H](O)CC2)no1 643578941 MQHSMAYLUYNQPP-BJKOFHAPSA-N 499.608 2.547 0 40 JFAB CC(C)CN1CCOCCOc2ccc(C(=O)N(C)C[C@@H](O)CO)cc2Cc2cccc(c2)C1 2037949597 YSGLUGNTTCNEKD-RUZDIDTESA-N 470.610 2.570 0 40 JFAB Cn1c(SCC(=O)NCCc2ccccc2)nc2c1c(=O)n(Cc1ccccc1Cl)c(=O)n2C 718624 AKMNBGAYSMHFNG-UHFFFAOYSA-N 498.008 2.586 0 40 JFAB C[C@H]1C[C@H](C)CN(C(=O)CSc2nnc3n(CC(=O)N4CCCC4)c4ccccc4n23)C1 1325786 VRPTWVZDSXXALA-IRXDYDNUSA-N 454.600 2.903 0 40 JFAB CC(=O)N[C@H](C)c1ccc(C(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCCCO4)C2=O)cc1 8880810 DSGUBBALAMVHLL-BZQUYTCOSA-N 465.506 2.695 0 40 JFAB CCCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)c2C(N)=O)C1 8881279 XHUFYFIIWQALCZ-UHFFFAOYSA-N 476.624 2.652 0 40 JFAB COC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1 9187808 UZVUVEDOIHQODP-SFHVURJKSA-N 458.496 2.690 0 40 JFAB Cc1ccc(NC(=O)CN2CCN(c3nc(N4CCCCC4)nc(N4CCCCC4)n3)CC2)cc1 9427164 JDQYXLJCDVBEJA-UHFFFAOYSA-N 478.645 2.921 0 40 JFAB O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1)NC(=O)c1ccccc1 9448103 CTNVAHYUXTWKBZ-UHFFFAOYSA-N 486.575 2.960 0 40 JFAB C[C@@H](Sc1nnc(N2CCOCC2)n1Cc1ccccc1)C(=O)NCc1ccc2c(c1)OCO2 9513908 CKTWONPGBFLJGK-QGZVFWFLSA-N 481.578 2.689 0 40 JFAB CCCCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1nnc(C)s1 9611028 TXHGXERTBQFISG-UHFFFAOYSA-N 475.600 2.908 0 40 JFAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)C[C@H](C)CC(=O)N1CCN(c2ccccc2)CC1 9892530 CQPWXAGTJUXFTA-NZQKXSOJSA-N 451.567 2.652 0 40 JFAB COc1ccccc1NC(=O)CSC(Nc1ccc(F)cc1)=C1C(=O)N(C)C(=O)N(C)C1=O 9974026 IUPWAZOSGLBLIH-UHFFFAOYSA-N 472.498 2.880 0 40 JFAB NC(=O)C1(N2CCCCC2)CCN([C@H]2CC(=O)N(CC(c3ccccc3)c3ccccc3)C2=O)CC1 12375976 UUBITFCZCTULGD-VWLOTQADSA-N 488.632 2.752 0 40 JFAB Cc1nn(CC(C)C)c(C)c1CCC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 12768579 RMZOEIXKHHGQHC-UHFFFAOYSA-N 450.580 2.761 0 40 JFAB COc1ccc(NC(=O)[C@H]2Cc3ccccc3CN2C(C)=O)cc1S(=O)(=O)N1CCCCC1 12795349 HHWREUSLILWLBP-OAQYLSRUSA-N 471.579 2.782 0 40 JFAB O=C(Cn1nc(-c2ccc3c(c2)OCCO3)ccc1=O)Nc1ccc(NC(=O)c2ccccn2)cc1 12881511 WEGPEFWOUBJPOX-UHFFFAOYSA-N 483.484 2.968 0 40 JFAB COc1cccc(NC(=O)N2CCC(NC(=O)[C@@H](Cc3ccc(OC)c(OC)c3)NC(C)=O)CC2)c1 13085428 QCMNHVAMRXGGQG-JOCHJYFZSA-N 498.580 2.572 0 40 JFAB Cc1ccc(-n2ncc(C(N)=O)c2NC(=S)NC(=O)/C=C/c2ccc3c(c2)OCO3)c(C)c1 13145816 OFUOILKCLNGIGM-VMPITWQZSA-N 463.519 2.843 0 40 JFAB CC(C)Cn1c(SCC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)nnc1N1CCOCC1 13164379 UQGKKLFQISKWGG-INIZCTEOSA-N 458.588 2.627 0 40 JFAB COc1ccc([C@H]2NC(=O)N[C@](O)(C(F)(F)F)[C@@H]2C(=O)c2cccs2)c(OC)c1OC 13591904 WJAJGFVFAHBDFN-VEVIJQCQSA-N 460.430 2.878 0 40 JFAB O=C(CN1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)Nc1ccc(N2CCCC2=O)cc1 14017705 CYIFTJOPWAOQGI-UHFFFAOYSA-N 464.522 2.831 0 40 JFAB COc1ccc(/C=C/C(=O)O[C@H](C)C(=O)c2ccc(F)c(F)c2)cc1S(=O)(=O)N1CCOCC1 14675384 SMLVJNKXOJXIEL-SGJXGLNRSA-N 495.500 2.822 0 40 JFAB COc1ccc(CN2CCN(C(=O)CCC(=O)Nc3nnc(CC(C)C)s3)CC2)cc1F 17208701 JHHAMQOEALLLRE-UHFFFAOYSA-N 463.579 2.947 0 40 JFAB Cc1ccn([C@@H](C(=O)c2ccc(F)cc2)C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(=O)c1 19840725 XKTWGRUKXAKDDG-VWLOTQADSA-N 491.519 2.793 0 40 JFAB C[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)N(c1ccc(F)cc1)S(C)(=O)=O 19932615 FUTSYHGIJIPZGS-HNNXBMFYSA-N 492.554 2.815 0 40 JFAB COc1ccccc1N1CCN(C(=O)COc2ccc(Cl)cc2S(=O)(=O)N2CCCC2)CC1 19935424 PIAXYQHTTBPVKW-UHFFFAOYSA-N 494.013 2.861 0 40 JFAB COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc3sc(C(=O)OC)cc3c2)cc1 20021156 HBRBOCYCAMONSJ-UHFFFAOYSA-N 478.548 2.630 0 40 JFAB COc1ccc(CC(=O)N2CCN(S(=O)(=O)c3ccccc3Br)CC2)cc1 24817937 LKUOIIPUNBHQPR-UHFFFAOYSA-N 453.358 2.533 0 40 JFAB COC(=O)c1ccc(CNC(=O)[C@@H](C)N2CCN([C@@H](C)c3nc(Cc4ccccc4)no3)CC2)cc1 26636047 FRUMOTIMHXRHQH-UXHICEINSA-N 491.592 2.831 0 40 JFAB COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C)C(=O)O)c(=O)cc1[C@@H](NC(C)=O)CC2 34073611 VYYINZKSRFSOGR-PXAZEXFGSA-N 456.495 2.748 0 40 JFAB biogenic COc1ccc(OC)c(S(=O)(=O)N2CCN(CCOc3cccc(Br)c3)CC2)c1 39990663 VKXWFCDUUZOUOP-UHFFFAOYSA-N 485.400 2.852 0 40 JFAB COCc1nnc(NC(=O)[C@@H]2c3ccccc3C(=O)N(C)[C@@H]2c2ccc3c(c2)OCO3)s1 40287353 ZGWLMPUYRRKKGV-RTBURBONSA-N 452.492 2.962 0 40 JFAB COC(=O)C1=C(CN2CCN(c3cc(C)ccc3C)CC2)NC(=O)N[C@H]1c1cccc(OC)c1 57414611 YTHNTQOZHUFQAN-DEOSSOPVSA-N 464.566 2.915 0 40 JFAB Cc1ccc2cc([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCC(O)CC3)c(=O)[nH]c2c1C 57589670 OFUJZWWSSCCRJV-HSZRJFAPSA-N 462.529 2.865 0 40 JFAB CCN1CCC(N(C)C(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2S(=O)(=O)N2C[C@@H](C)C[C@@H](C)C2)CC1 58201274 OSGDALUSAQFRRM-QWCYLASJSA-N 468.708 2.785 0 40 JFAB Cn1c(=O)[nH]c(=O)c2cc(S(=O)(=O)Nc3ccccc3Oc3ccccc3Cl)cnc21 58300448 VWUAVYCQLDAMMP-UHFFFAOYSA-N 458.883 2.868 0 40 JFAB C[C@@H]1CCCN(C(=O)CN(CC(=O)N2CCC[C@@H](C)C2)c2ccccc2N2CCC(O)CC2)C1 58304750 LMCZVNGJRFAELG-FGZHOGPDSA-N 470.658 2.971 0 40 JFAB CN(C(=O)Cn1c(=O)ncc2cc(S(=O)(=O)N3CCCCC3)ccc21)c1cccc(Cl)c1 71772445 LQPQOXPKOOGXHC-UHFFFAOYSA-N 474.970 2.888 0 40 JFAB C[C@@H](C(=O)Nc1ccc2c(c1)OCCO2)N1CCN(Cc2cn3cc(Cl)ccc3n2)CC1 95381826 MTGLLXRCVFGKES-INIZCTEOSA-N 455.946 2.904 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)c(C)c1 222819290 XNQKTMPFCVWUFW-UHFFFAOYSA-N 497.639 2.602 0 40 JFAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223082514 OYEWLXPREPGYAG-FCEUIQTBSA-N 453.583 2.970 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 223562948 HJNQQGWFQWEMIT-HXUWFJFHSA-N 459.612 2.931 0 40 JFAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)NCc1nc(-c2ccccc2Cl)no1 223893646 XTSMNRWQDIMZCP-UHFFFAOYSA-N 478.958 2.898 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 224152610 ZFDYRIUQLXJAPH-QFIPXVFZSA-N 475.611 2.713 0 40 JFAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NC[C@@H]3COc4ccccc4O3)Oc3ccccc32)cc1 225252454 BAMMIWQOORMMBZ-KOSHJBKYSA-N 480.542 2.908 0 40 JFAB CCOc1cc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)ccc1OC 225492241 PTEPLJRLGHEDQH-UHFFFAOYSA-N 450.532 2.950 0 40 JFAB COc1ccc(-c2noc(CNC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(C)cc4)C3)n2)cc1 225528493 PSBQQGPGIQPEBX-GOSISDBHSA-N 470.551 2.771 0 40 JFAB COc1ccc(CCNS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)cc1 225641652 HBZKVAFGSPMSBV-UHFFFAOYSA-N 452.945 2.973 0 40 JFAB CNc1cc([C@@]2(C)CCCN(C(=O)c3ccccc3OCCN3CCOCC3)C2)nc(C)n1 257206446 BDLQWNCMUWJORV-VWLOTQADSA-N 453.587 2.732 0 40 JFAB COc1cccc2c1OC(C)(C)[C@H]1CC3(CCN(C(=O)CCn4nc(O)ccc4=O)CC3)CO[C@H]21 257211827 CAPMUIKIFBMFJU-FDDCHVKYSA-N 483.565 2.905 0 40 JFAB COc1cccc(CN(C(=O)CN(c2cccc(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1 260875680 GULZVMHQFRMZTP-HXUWFJFHSA-N 489.638 2.959 0 40 JFAB Cc1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 408671609 ZJNSBGYORJCAIN-ZGJXEWGXSA-N 458.514 2.895 0 40 JFAB CCOc1ccccc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1nnc(C)s1)C2=O 408690112 UAXJILITRIQXGH-UHFFFAOYSA-N 466.475 2.841 0 40 JFAB CN(CCCC[C@H]1C(=O)N(C)CCCCCOc2ccccc2C(=O)N1C)C(=O)c1ccnn1C 643559990 XNJOTNXKHBMNGN-NRFANRHFSA-N 483.613 2.824 0 40 JFAB O=C(Nn1c(Cc2ccccc2)nc2ccccc2c1=O)c1c(O)n2c3c(cccc3c1=O)CC2 1320955 ZJYHSXXKYTXPMA-UHFFFAOYSA-N 464.481 2.948 0 40 JFAB biogenic CCCn1nc(C(=O)OCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)c2ccccc2c1=O 3300174 OQNBIXNAXAIEAE-UHFFFAOYSA-N 468.535 2.641 0 40 JFAB Cc1ccc(-n2c(=O)c3ccccc3n3c(SCC(=O)N[C@@H](C(=O)O)C(C)C)nnc23)cc1 3448073 YCAAXKGVMBHYLQ-LJQANCHMSA-N 465.535 2.659 0 40 JFAB C[C@H](Sc1nnc(Cc2cccc3ccccc23)n1N)C(=O)Nc1ccc(S(N)(=O)=O)cc1 3452324 QYEQFYPNSOZCIB-AWEZNQCLSA-N 482.591 2.503 0 40 JFAB CC(=O)c1ccc(N2CCN(C(=O)C3CCN(S(=O)(=O)Cc4ccccc4)CC3)CC2)cc1 4092553 VSDMOWFMTXQCFS-UHFFFAOYSA-N 469.607 2.780 0 40 JFAB COCCNC(=O)[C@H](c1ccco1)N(Cc1ccc(OC)cc1)C(=O)Cn1nnc2ccccc21 4373343 LGDWWAFWVFJEQE-DEOSSOPVSA-N 477.521 2.566 0 40 JFAB CC(C)Cn1cnc2c1c(=O)n(CC(=O)N1CCc3ccccc31)c(=O)n2Cc1ccccc1 9119821 WXUITHWJADYXQV-UHFFFAOYSA-N 457.534 2.653 0 40 JFAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCCCC2)cc1C(=O)N1CCOCC1 9191373 LHPAQVVGSQWXPK-UHFFFAOYSA-N 487.578 2.595 0 40 JFAB Cn1c(N)c(-c2csc(N3N=C(c4cccs4)C[C@H]3c3ccco3)n2)c(=O)n(C)c1=O 9244815 FTOSGBCZOBPTNA-ZDUSSCGKSA-N 454.537 2.800 0 40 JFAB CCOc1ccc(-c2cc3c(=O)n(CC(=O)NCCc4ccc(OC)c(OC)c4)ccn3n2)cc1 9321252 AIQCLEIPWLMYCM-UHFFFAOYSA-N 476.533 2.938 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N(C)Cc1ccccc1N1CCCC1 9339142 QXWRWKAPMMYNHS-UHFFFAOYSA-N 473.595 2.589 0 40 JFAB Cc1ccsc1CN(C)C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 9469584 PWDKNKYEGJIXEY-UHFFFAOYSA-N 463.625 2.950 0 40 JFAB COc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3CC(=O)Nc3cc(Cl)ccc3C)C2=O)cc1OC 9675676 AIEVSUWFRIXRAC-MOPGFXCFSA-N 457.874 2.598 0 40 JFAB Cc1nn(CC(=O)N(C)Cc2ccc3c(c2)OCCO3)c(C)c1S(=O)(=O)N1CCc2ccccc21 9690173 DPSPUIAXNZYGAH-UHFFFAOYSA-N 496.589 2.681 0 40 JFAB COc1ccccc1NC(=O)Nc1nc(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)cs1 9785051 GCMVIWKCLCMZFE-UHFFFAOYSA-N 461.525 2.624 0 40 JFAB NC(=O)C1(N2CCCCC2)CCN(c2nc3ccccc3c3nc(-c4cccnc4)nn23)CC1 9831075 BKMFZPQWLBZYCD-UHFFFAOYSA-N 456.554 2.650 0 40 JFAB COc1ccc(CCNC(=O)c2ccc(C)c(NC3=N[C@H]4CS(=O)(=O)C[C@H]4S3)c2)cc1OC 9860648 ULQFLJWRKYJVDP-GHTZIAJQSA-N 489.619 2.665 0 40 JFAB COc1cc(C(=O)OCC(=O)N(C)CC(=O)Nc2ccccc2Cl)cc(OC)c1OC 10718480 SOXBTFCFTCWHBI-UHFFFAOYSA-N 450.875 2.620 0 40 JFAB O=C(CN(Cc1ccc(F)cc1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1)NC1CCCC1 12480260 CLHXWNRAAZFCMO-UHFFFAOYSA-N 454.481 2.706 0 40 JFAB CC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(Cn2cnc3c2c(=O)n(C)c(=O)n3C)cs1 12627807 AQNOHGXZIGVHMB-UHFFFAOYSA-N 478.456 2.642 0 40 JFAB COc1cccc(-c2nn(-c3ccc(C)cc3)cc2C(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)c1 12686714 MPLRTBZYTWSZKN-JOCHJYFZSA-N 494.617 2.801 0 40 JFAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)CN1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 12770443 CVYSKKFJTCNCEL-LAUBAEHRSA-N 480.590 2.800 0 40 JFAB NC(=O)C1CCN(C(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccc4c(c2)OCO4)N3)CC1 12848405 OWZFESWNDKGDOH-DYVFJYSZSA-N 465.432 2.610 0 40 JFAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)N3CCN(C(=O)c4ccco4)CC3)cc2)C1 13069992 QBVJTVKBZXBXQM-QZTJIDSGSA-N 459.568 2.544 0 40 JFAB COCCNC(=O)[C@@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1OC 13508468 BLLXFDYIWNSVIL-HSZRJFAPSA-N 463.494 2.570 0 40 JFAB COc1ccc(C(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(Cl)c(Cl)c3)C2)cc1 13856710 XQWNGOWBSJPYBG-AWEZNQCLSA-N 465.289 2.921 0 40 JFAB O=C(Cc1cnn(-c2ccccc2)c1)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 14169951 UAAOUOBLIYQRIZ-UHFFFAOYSA-N 489.395 2.710 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)NC[C@@H](c2cccs2)N2CCCC2)CC1 14246841 HFKFBETZZAFABV-SFHVURJKSA-N 466.629 2.707 0 40 JFAB COCCOc1ccc(C(=O)N[C@@H]2CN(C(=O)Nc3cccc(OC)c3)CCC[C@H]2O)cc1 15672188 KVOKVMJJBCCNSU-FGZHOGPDSA-N 457.527 2.508 0 40 JFAB biogenic,in-vitro Cc1cc(-n2c(C)cc(C(=O)OCC(=O)N(c3ccccc3)[C@@H]3CCS(=O)(=O)C3)c2C)no1 16046703 CWNNWUSLJDSXAO-LJQANCHMSA-N 471.535 2.768 0 40 JFAB CC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)OCC(=O)N[C@H]1CCOc3ccccc31)C2=O 19352280 PKAOAVUQPKQLGF-OHWUJUKESA-N 471.554 2.697 0 40 JFAB CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1 20442743 VHIYIIXDRDRSKP-CMCWBKRRSA-N 465.893 2.697 0 40 JFAB C[C@@H]1[C@@H](NC(=O)c2cnccn2)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3ccccn3)[C@H](O)[C@@H]12 20466951 AYDKLVIMJUGXBS-MTWOVEBYSA-N 465.598 2.746 0 40 JFAB biogenic,in-vitro CCCCc1ccc(N2C(=O)[C@@H]3[C@@H](CC(N)=O)N[C@@]4(C(=O)Nc5c(Cl)cc(C)cc54)[C@@H]3C2=O)cc1 20610481 RPMGTRBJSCHNNU-VLMJQKPGSA-N 494.979 2.791 0 40 JFAB biogenic CN(C)S(=O)(=O)c1ccccc1CNC(=O)COc1ccccc1C(=O)Nc1ccccc1 21374160 MHEOBNMCUFKBSC-UHFFFAOYSA-N 467.547 2.884 0 40 JFAB COc1ccc([C@H](CNC(=O)c2ccc(=O)n(CCOc3ccccc3)n2)N2CCCC2)cc1 21912128 WQGCURGSGNOCSX-DEOSSOPVSA-N 462.550 2.898 0 40 JFAB COc1ccc(OCCN2CCN(Cc3cc(=O)n4cc(Br)ccc4n3)CC2)cc1 22790167 DKEHGWDBGMSOAW-UHFFFAOYSA-N 473.371 2.662 0 40 JFAB COc1ccc(-n2ncc(C(=O)N3CCN(Cc4cccs4)CC3)c2C(F)(F)F)nn1 24050272 OZYNFCZIFNJMLX-UHFFFAOYSA-N 452.462 2.709 0 40 JFAB CCC(=O)N(c1nn(CN(C)Cc2c(C)nn([C@H]3CCS(=O)(=O)C3)c2C)c(=S)s1)C1CC1 24280086 MFLMYBACKAEETC-INIZCTEOSA-N 498.700 2.842 0 40 JFAB O=C(Nc1ccncc1)C1CCN(C(=O)CCn2cnc3ccc(Br)cc3c2=O)CC1 24701238 QXJAGSMEGKDYGG-UHFFFAOYSA-N 484.354 2.821 0 40 JFAB CCCn1c(=O)n(CC(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2O)c2ccccc21 24989123 ZQVBXFMBJJJTKR-UHFFFAOYSA-N 460.556 2.588 0 40 JFAB CCOC(=O)c1c(NC(=O)COCC(=O)O)sc(C(=O)Nc2ccc(OC)cc2)c1C 32579189 YRUZTXYOXHKFMK-UHFFFAOYSA-N 450.469 2.534 0 40 JFAB CCOC(=O)C1=C(CN(C)Cc2nc3ccccc3c(=O)[nH]2)NC(=O)N[C@@H]1c1ccc(Cl)cc1 32654891 JZBSWGWOLHYAAE-OAQYLSRUSA-N 481.940 2.880 0 40 JFAB C[C@H](NC(=O)c1ccccc1S[C@@H]1CCS(=O)(=O)C1)c1ccc(S(C)(=O)=O)cc1 32808984 VJADLWASKJZKEK-GOEBONIOSA-N 453.607 2.860 0 40 JFAB Cc1cc(NC(=O)CSc2nnc(N3CCN(C(=O)c4ccc(F)cc4F)CC3)s2)no1 35597072 IQEQSVGAKRKMSB-UHFFFAOYSA-N 480.522 2.806 0 40 JFAB COC(=O)CN1C(=S)N(C)C(=O)/C1=C/c1cn(CC(=O)N2CCCC[C@@H]2C)c2ccccc12 39556385 COHCALBHFFVKAY-DEFALTHMSA-N 468.579 2.615 0 40 JFAB COc1cc(C(=O)Nn2ccc3c(nnc4c(-c5ccccc5)c(C)nn43)c2=O)cc(OC)c1OC 40391038 GCSIKXKGBCEZLT-UHFFFAOYSA-N 486.488 2.824 0 40 JFAB CC(C)CCn1c(=O)c2sccc2n(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c1=O 57426675 HNLOPCRDQPZVHR-UHFFFAOYSA-N 458.559 2.759 0 40 JFAB CCN(CC(=O)Nc1ccc2c(c1)OCCCO2)Cc1nc(=O)c2cc(OC)c(OC)cc2[nH]1 58160441 MAHNRNULPLXALE-UHFFFAOYSA-N 468.510 2.562 0 40 JFAB COC(=O)c1cccn1C1CCN(C(=O)CN2C(=O)COc3cc(Br)ccc32)CC1 62595314 HZDZTDYEZUUINJ-UHFFFAOYSA-N 476.327 2.626 0 40 JFAB Cc1cccc(N2CCN(S(=O)(=O)c3nn(C)cc3C(=O)Nc3ccccc3F)CC2)c1C 67338158 QXXMXGYALZQGDQ-UHFFFAOYSA-N 471.558 2.939 0 40 JFAB COc1ccc([C@@H]2c3sc(O)nc3S[C@H]3[C@H]2[C@H]2C[C@H]3[C@@H]3C(=O)N([C@@H](C)C(=O)O)C(=O)[C@H]23)cc1 100708160 SVYMQMPCUJNMDW-FKNOAZRUSA-N 486.571 2.804 0 40 JFAB CC(C)[C@@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)CC1)C(=O)O 100772444 CFHPYBICEFNNRW-XMTFNYHQSA-N 455.596 2.684 0 40 JFAB COc1cc(OC)cc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5cccc(Cl)c5)no4)[C@@H]3C2=O)c1 101311500 XYHMICSVWVQABM-ROUUACIJSA-N 468.857 2.901 0 40 JFAB COc1ccc(C(=O)[C@@H]2[C@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@@H]3[C@H]3C=CC=NN23)cc1OC 104126370 CTPICXKAIHYEHS-DBOLQNLKSA-N 465.893 2.954 0 40 JFAB O=C(Nc1ccccc1C(=O)N1CCOCC1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl 105630786 DVZCJNMVRNLKIS-UHFFFAOYSA-N 477.970 2.849 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 222484619 GXXOVKOFLHGJAO-SFHVURJKSA-N 463.575 2.844 0 40 JFAB CC(C)CNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(C)S(C)(=O)=O 223467591 SVHSJPZQJSNWRZ-JOCHJYFZSA-N 463.575 2.559 0 40 JFAB CC(C)CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(C)S(C)(=O)=O 223470329 ZSVCQFPQUQKWRE-HSZRJFAPSA-N 477.602 2.949 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 223982656 NMODYLDDJOJAGU-KRWDZBQOSA-N 496.029 2.976 0 40 JFAB O=C(/C=C/c1ccc2c(c1)OCO2)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224354084 NXEMWAGPTDWSRY-VZUCSPMQSA-N 458.536 2.798 0 40 JFAB COc1cc(CNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)cc(OC)c1OC 225525194 CWDIWSKGTGYGHA-SFHVURJKSA-N 462.568 2.738 0 40 JFAB CNC(=O)[C@]1(c2ccccn2)CCCN(C(=O)[C@@]2(CCCc3cccnc3)CCCN(C)C2)C1 257278738 ODLKCMOMRSLAOH-RRPNLBNLSA-N 463.626 2.818 0 40 JFAB COc1ccc(CN(C)[C@H]2[C@H](NC(=O)Cc3cccnc3)C[C@@H](Oc3cccc(F)c3)[C@@H]2O)cc1 257290370 QCRWRBLHKLBZCM-KAHCWPQKSA-N 479.552 2.969 0 40 JFAB COc1ccc([C@@H]2CN(C(C)=O)CCN2C(=O)c2cccc(NC(=O)c3cnn(C)c3)c2)cc1 257306727 SVNOZLMVNLHLQT-QHCPKHFHSA-N 461.522 2.727 0 40 JFAB COc1ccc(CCNS(=O)(=O)c2ccc(O[C@@H](C)C(=O)NC(C)C)cc2)cc1OC 408605791 NMKFHLLBVYKRRU-INIZCTEOSA-N 450.557 2.517 0 40 JFAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCN2CCOCC2)c2cccc(C(F)(F)F)c2)cc1 408626378 WVXCWGZZPFWKJS-UHFFFAOYSA-N 485.528 2.658 0 40 JFAB CC(C)CNC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 408704551 PMGCTWVVTVNVIP-MRXNPFEDSA-N 475.567 2.637 0 40 JFAB C/C=C(\C)C(=O)O[C@@H]1C[C@]2(C)O[C@@H]2[C@H](OC(C)=O)[C@]2(C)[C@H](OC(C)=O)C[C@@](O)(C(C)C)[C@@H]12 585162764 YYDGJPCYIUPVBW-PYYIVLRGSA-N 452.544 2.702 0 40 JFAB CC(=O)N1CCN(CC2(O)CCN(c3ccccc3C)CC2)C[C@@](O)(COc2ccc(C)c(C)c2)C1 585283689 SZPFQVLEFAIAPB-LJAQVGFWSA-N 495.664 2.917 0 40 JFAB Cc1ccc(C(=O)N2CC3(C2)[C@@H](C(=O)N2CCOCC2)c2ccccc2C(=O)N3C(C)C)cc1F 1549166598 GNWUOEUUHWYMKC-HSZRJFAPSA-N 479.552 2.836 0 40 JFAB Cc1ccccc1-n1c(SCC(=O)N2CCOCC2)nc(O)c(Cc2ccccc2)c1=O 2286139 ZJJIWVGZDYRYLZ-UHFFFAOYSA-N 451.548 2.788 0 40 JFAB O=C(CC[C@H]1N=C2c3ccccc3NC(=S)N2C1=O)N1CCN(c2ccc(F)cc2)CC1 2966802 AODPFAACLVRMKF-LJQANCHMSA-N 451.527 2.623 0 40 JFAB COc1ccc(CCNC(=O)CCn2c(=S)[nH]c3cc4c(cc3c2=O)OCO4)cc1OC 2975352 WWXQKPBYQKDHKD-UHFFFAOYSA-N 457.508 2.554 0 40 JFAB NC(=O)C[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)c1ccc(Br)cc1 3288566 FKQBTGOGLGWDHY-HNNXBMFYSA-N 467.703 2.502 0 40 JFAB COc1cc(C(=O)N2CCCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC 4112836 FDQZEIYXOPNOBK-UHFFFAOYSA-N 488.537 2.727 0 40 JFAB CCOc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)NCc2ccccn2)cc1 6143213 RELBBUWMFZGDMU-HSZRJFAPSA-N 451.548 2.912 0 40 JFAB CC(C)N(C)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)CCC4)C2=O)cc1 8754428 BVSXSRKTJUCYDM-RUZDIDTESA-N 498.605 2.610 0 40 JFAB CC[C@H](C)N(C(=O)CSc1nnc(Cc2cccc3ccccc23)n1N)[C@@H]1CCS(=O)(=O)C1 8824548 LSHNNHIEQQJKQR-QFBILLFUSA-N 487.651 2.642 0 40 JFAB CC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(CCCOc1ccccc1)c1c(C)cccc12 8843755 FFBUVNCIYAPXGY-HSZRJFAPSA-N 452.536 2.966 0 40 JFAB CCCNC(=O)NC(=O)CSc1nnc2n(Cc3ccc(C)cc3)c(=O)c3ccccc3n12 9283535 ZJENFHGUVODCFV-UHFFFAOYSA-N 464.551 2.729 0 40 JFAB CCCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C(=O)OCC)cc3)CC2)cc1 9509003 HTYWQZUNYCUUEX-UHFFFAOYSA-N 460.552 2.799 0 40 JFAB O=C(CSc1nnc(NCc2ccc(F)cc2)s1)N1CCN(C(=O)c2ccco2)CC1 9835759 XWBDMMDHKAEJMH-UHFFFAOYSA-N 461.544 2.959 0 40 JFAB Cn1c(C[C@@H]2CCS(=O)(=O)C2)nnc1SCC(=O)N[C@@H](c1ccc(F)cc1)c1cccs1 9862146 FHEQFOILJRTXMX-XOBRGWDASA-N 494.639 2.991 0 40 JFAB CCOc1ccc(N2C(=O)C[C@@H](NC3CCN(C(=O)c4ccc(OC)cc4)CC3)C2=O)cc1 9933859 JTZRDJUSYYTOPC-JOCHJYFZSA-N 451.523 2.620 0 40 JFAB Cc1csc(=O)n1CC(=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 9968727 GIYHSFNOZTZBET-UHFFFAOYSA-N 475.548 2.819 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(c4ccc(F)cc4)CC3)C2)cc1 9974498 JIENBUDIPUNPKG-SFHVURJKSA-N 461.559 2.584 0 40 JFAB COc1ccc(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OCC(F)(F)F)cc1 9986367 SPYNJFKLAPKFGP-UHFFFAOYSA-N 488.484 2.838 0 40 JFAB Cc1nn(C)c(C)c1CCC(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 10050388 VXOPFFZKJBCUQM-UHFFFAOYSA-N 458.506 2.521 0 40 JFAB O=C(/C=C/c1ccc(Br)o1)OCC(=O)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 11194131 SNXNJLPJJQZRPU-DYLHUKMJSA-N 482.352 2.814 0 40 JFAB CC(C)N(Cc1ccccc1)C(=O)CCc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2n1C 12525356 BJBCSBBWMLSDQW-UHFFFAOYSA-N 484.622 2.964 0 40 JFAB Cc1ccc(-n2c(SCC(=O)N(C3CC3)[C@H]3CCS(=O)(=O)C3)nnc2N2CCCCC2)cc1 12556175 HXAGUFDABQYCRM-FQEVSTJZSA-N 489.667 2.836 0 40 JFAB Cc1oc2cc(O[C@@H](C)C(=O)N[C@@H]3CCS(=O)(=O)C3)ccc2c(=O)c1Oc1ccccc1 12599317 BZWNZRSUNVNSHE-JKSUJKDBSA-N 457.504 2.964 0 40 JFAB Cn1c(=O)c(C(=O)COc2ccc(Cl)cc2Br)c(N)n(Cc2ccccc2)c1=O 12783808 CNFIQCYBDUBXSE-UHFFFAOYSA-N 478.730 2.855 0 40 JFAB Cc1cc(I)ccc1NC(=O)CN(Cc1ccco1)[C@@H]1CCS(=O)(=O)C1 12913115 LKUXTCNMWSVLQK-OAHLLOKOSA-N 488.347 2.820 0 40 JFAB O=C(CSc1nc(CN2CCOCC2)nc2ccccc12)NC[C@@H]1COc2ccccc2O1 14094272 NBAQRYOPCCERQP-QGZVFWFLSA-N 466.563 2.510 0 40 JFAB COc1ccc(C(=O)OCc2cc(=O)n3ccc(C)cc3n2)cc1S(=O)(=O)N1CCCCCC1 14758866 VMBBOHNGJUADJU-UHFFFAOYSA-N 485.562 2.933 0 40 JFAB C[C@@H](c1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)n1C)N1C(=O)COc2ccccc21 15019694 HMHKFCXOVZGHLT-SFHVURJKSA-N 492.605 2.743 0 40 JFAB COc1ccc(C(=O)COC(=O)CCNS(=O)(=O)c2ccccc2)cc1Br 15940480 FWVIMJQPMXUHGO-UHFFFAOYSA-N 456.314 2.552 0 40 JFAB CCN1CCN([C@H](c2cc3cccc(C)c3[nH]c2=O)c2nnnn2Cc2ccc(F)cc2)CC1 19527978 ZBEWFLXYKDZBRJ-HSZRJFAPSA-N 461.545 2.737 0 40 JFAB Cc1cc(C)c2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)NC[C@H]3CCCO3)cc2c1 19823248 MUNIPVOKPMOPHL-JOCHJYFZSA-N 472.655 2.723 0 40 JFAB CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3CCOC)N3CCN(c4ccc(F)cc4)CC3)cc2c1 19972949 XDLKIOLISZKPSQ-DEOSSOPVSA-N 491.571 2.774 0 40 JFAB CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1 20573325 HFFAIZQTXWFSKY-QGZVFWFLSA-N 452.598 2.904 0 40 JFAB C[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(c3ccccc3C(=O)NCCN3CCOCC3)C(=O)N21 20756415 ZUBLKRJNTDZBPV-HXOBKFHXSA-N 487.560 2.684 0 40 JFAB biogenic Cc1noc(C)c1CSCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OC(C)C 21272911 JJAMSUUSYMBJJA-UHFFFAOYSA-N 483.612 2.971 0 40 JFAB Cc1cc(C)c2c(NC(=O)Cn3c(=O)cnc4ccccc43)c(C(=O)N3CCOCC3)sc2n1 21759020 KJRGTTKWGNLGDR-UHFFFAOYSA-N 477.546 2.734 0 40 JFAB Cc1ccc(N2C(=O)C[C@H](N3CCN(S(=O)(=O)c4c(C)cc(C)cc4C)CC3)C2=O)cc1 21817672 JHOFYCOMABSRES-NRFANRHFSA-N 455.580 2.559 0 40 JFAB Cc1sc2nc(CN3CCN(CC(=O)N(C)Cc4nc5ccccc5s4)CC3)[nH]c(=O)c2c1C 22920171 FRMVLBVRDJEZQJ-UHFFFAOYSA-N 496.662 2.987 0 40 JFAB Cc1c(C)c(C)c(S(=O)(=O)NCCC(=O)Nc2nc3c(s2)CN(C)CC3)c(C)c1C 23609540 NKJAUZZMZYNONL-UHFFFAOYSA-N 450.630 2.980 0 40 JFAB Cc1nc2c(C(=O)NCCCN3CCCC3=O)nc(-c3ccccc3)cc2n1[C@@H]1CCS(=O)(=O)C1 32616451 ZEEQXFDWXAIIOS-LJQANCHMSA-N 495.605 2.509 0 40 JFAB O=C(c1ccc(-c2nnco2)cc1)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1 32731029 ORJAULMIMYJQGD-UHFFFAOYSA-N 482.440 2.782 0 40 JFAB Cc1ccc(S(=O)(=O)NC2CC2)cc1C(=O)OCCCCN1C(=O)c2ccccc2C1=O 32868737 WFTGDIBOAOWOFA-UHFFFAOYSA-N 456.520 2.669 0 40 JFAB Cc1cc(NC(=O)[C@@H]2[C@H]3C(=O)N(CCC(C)C)[C@H](C(=O)NC4CCCCC4)[C@@]34C=C[C@]2(C)O4)no1 33939895 IPSHFRYOSMALDM-GQDRMJRRSA-N 484.597 2.957 0 40 JFAB COc1ccc([C@@H](CNC(=O)C2=C(c3ccccc3)S(=O)(=O)CCO2)N2CCCC2)cc1 36357341 UFQCJHYYOAJZCQ-OAQYLSRUSA-N 456.564 2.762 0 40 JFAB COc1ccc(CCNC(=O)Nc2nnc(SCC(=O)Nc3ccc(C(N)=O)cc3)s2)cc1 49363155 MUOLCXJQFRIDFY-UHFFFAOYSA-N 486.579 2.741 0 40 JFAB CN1CCN(c2ncccc2CNC(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)CC1 62569377 NJLGHBLAWBZDJY-UHFFFAOYSA-N 480.619 2.650 0 40 JFAB COc1cccc(OC)c1CNC(=O)COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1 222752140 UGSTYOKCTHIIOD-UHFFFAOYSA-N 462.568 2.820 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C 223186221 MRVOVAFDBJPHPK-IBGZPJMESA-N 499.008 2.645 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C 223623993 JPILQBPUMBTXEZ-NRFANRHFSA-N 488.654 2.778 0 40 JFAB COC(=O)c1ccc(CS(=O)(=O)NCc2nc(-c3cccc(Br)c3)no2)cc1 223657780 VNFVLQIXHAXHJZ-UHFFFAOYSA-N 466.313 2.905 0 40 JFAB C[C@@H](NC(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 223855869 HYJNTRRHCPBYBL-OAHLLOKOSA-N 456.561 2.653 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 224368714 QFRFISKYFRPSLB-FQEVSTJZSA-N 467.538 2.674 0 40 JFAB CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 225438246 NZCUHIMGYVRIPY-VQTJNVASSA-N 489.638 2.836 0 40 JFAB CC(=O)N[C@@]12CCN(CC(=O)Nc3cccc(F)c3)C[C@@H]1[C@@H](c1ccccc1)N(C(C)=O)C2 257313716 UTUJINMBBRKRPE-QLBJFCOMSA-N 452.530 2.564 0 40 JFAB CN(C)c1ncc(-c2cccc(C(N)=O)c2)c([C@@H]2CCCCN2CC(=O)NCc2ccccn2)n1 257328935 XHRRAYNURNANRO-QFIPXVFZSA-N 473.581 2.547 0 40 JFAB CCn1cc(CN2CCO[C@@](COc3ccc(Cl)cc3)(CC(=O)N3CCN(C)CC3)C2)c(C)n1 257332008 XVIUTFXYGRMAQK-VWLOTQADSA-N 490.048 2.679 0 40 JFAB COc1ccc(N(CCCC(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)cc1 260945369 URMDFPUXKGFTLY-MRXNPFEDSA-N 468.597 2.522 0 40 JFAB CCOC(=O)c1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(C)cc3)n2C)c1 409349427 QXSKGXQWNYMHQQ-UHFFFAOYSA-N 467.551 2.961 0 40 JFAB COCCN1CCN(C(=O)CN2CCCCCCCCN(C(C)=O)c3ccccc3C2)CC1 643575912 RZTUSXGPYMENBK-UHFFFAOYSA-N 458.647 2.986 0 40 JFAB COc1ccc2c(c1)cc(C)c1nnc(SCC(=O)N3CCN(C(=O)c4ccco4)CC3)n12 928531 VRBKTQGBHYSIMP-UHFFFAOYSA-N 465.535 2.869 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC)c(OC)c3)c(=O)n2[C@H]1c1ccccc1 1187588 FYOAJQREYZUOMO-PZHBDVNGSA-N 494.569 2.824 0 40 JFAB COC(=O)c1ccc(NC(=O)c2cc(=O)n(Cc3cccnc3)/c(=N/Cc3cccnc3)s2)cc1 1442133 APPHEOCFWHIXPX-FVDSYPCUSA-N 487.541 2.888 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)c(OC)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 6488296 XFMUERNMRGROMZ-KIHONOKQSA-N 492.553 2.844 0 40 JFAB CC[C@H](C)NC(=O)Cn1c(=O)n(CCCC(=O)NCc2ccccc2Cl)c(=O)c2ccccc21 8671501 OLORVMLGUNYKGO-KRWDZBQOSA-N 484.984 2.828 0 40 JFAB COC(=O)c1ccc(/C=C/C(=O)O[C@@H](C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)cc1 8823958 YCIPRYKUEUCAEF-DJTWPOEFSA-N 464.396 2.590 0 40 JFAB O=C(CNc1ccc(Br)cc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 9209120 GZLLUVGNEALRJE-UHFFFAOYSA-N 454.346 2.521 0 40 JFAB Cc1ccc(N2C[C@H](O)Cn3c2nc2c3c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2C)cc1C 9243709 UALLIMIZJRRKOA-IBGZPJMESA-N 465.941 2.728 0 40 JFAB CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)c2C(=O)OC)C1 9391480 IVJNFNZBPHFECV-UHFFFAOYSA-N 495.579 2.552 0 40 JFAB O=C(CCNS(=O)(=O)c1ccc2ccccc2c1)N1CCN(C(=O)c2cccs2)CC1 9462251 MYPJLIXMXOGHGF-UHFFFAOYSA-N 457.577 2.554 0 40 JFAB COC(=O)c1c(NC(=O)COC(=O)Cc2n[nH]c(=O)c3ccccc23)sc2c1CCCCC2 9582959 NPUXRFOKGJQJTP-UHFFFAOYSA-N 469.519 2.765 0 40 JFAB O=C(NCC[C@H]1CCCCN1S(=O)(=O)c1ccccc1)C(=O)NCc1ccccc1Cl 9743508 NPFMFGWVQAMJEB-GOSISDBHSA-N 463.987 2.706 0 40 JFAB CCn1c(=O)c(C(=O)CSc2nnc(C)n2-c2ccccc2)c(N)n(Cc2ccccc2)c1=O 9875714 QIUUDVXWHSBVRD-UHFFFAOYSA-N 476.562 2.525 0 40 JFAB CCn1c(=O)c(C(=O)CSc2nnc(C)n2-c2ccccc2C)c(N)n(Cc2ccccc2)c1=O 9949867 AYKDKZUDZWDUAO-UHFFFAOYSA-N 490.589 2.833 0 40 JFAB CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)OC(=O)CCC(=O)c2cccs2)cc1 9962821 ZNSWJSQSHHWLRI-AWEZNQCLSA-N 452.554 2.968 0 40 JFAB COc1ccccc1CNC(=O)[C@@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)C(=O)O 9973666 SBVUKBAALQBTPD-FCHUYYIVSA-N 477.469 2.847 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)c2ccc(F)cc2Br)CC1 10096613 NBUNBFWCXJNJGH-UHFFFAOYSA-N 460.325 2.730 0 40 JFAB Cc1ccc(C(C)C)c(OC[C@H](O)Cn2c(N3CCC[C@H](C)C3)nc3c2c(=O)n(C)c(=O)n3C)c1 10386122 ROGGLTPKFKZNIH-RBUKOAKNSA-N 483.613 2.542 0 40 JFAB COc1cc(N)c(Cl)cc1C(=O)OCC(=O)N1CCN(c2ccc(C(C)=O)cc2F)CC1 10551245 NTLHYPBUARLRAO-UHFFFAOYSA-N 463.893 2.778 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1nn(-c2ccc(Cl)cc2)ccc1=O 11914381 ZNTXRMXTVOLDFZ-UHFFFAOYSA-N 482.909 2.729 0 40 JFAB CCCN1C(=O)[C@@](NS(=O)(=O)c2ccc(NC(C)=O)cc2)(C(F)(F)F)N=C1c1ccccc1 12411096 KFGGVGIVVMEEIB-HXUWFJFHSA-N 482.484 2.881 0 40 JFAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1NC[C@@H]1CCCO1)C1CCCCC1 12526775 WWFHWLWGLPRALX-SFHVURJKSA-N 451.589 2.817 0 40 JFAB CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)CN1C(=O)N[C@](CC)(c2ccccc2)C1=O 12552962 FOBXONAQSHJWOG-XMMPIXPASA-N 470.957 2.662 0 40 JFAB C[C@H](NC(=O)CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)[C@H](c1ccccc1)N1CCOCC1 12601505 FVEACOGKFSDUMF-YADARESESA-N 491.558 2.801 0 40 JFAB COc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)C(=O)NC2CCCCC2)C(C)C)cc1 12641455 LNTAYERLMQLRJC-VXKWHMMOSA-N 459.587 2.717 0 40 JFAB Cn1c(CCC(=O)N2C[C@@H](C(=O)N3CCCCC3)Oc3ccccc32)nc2ccccc2c1=O 12745799 COVYYOCVZHWTIP-QFIPXVFZSA-N 460.534 2.673 0 40 JFAB O=C(NCC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1)c1sc2ccccc2c1Cl 12791044 UHFXISMKEVESRJ-UHFFFAOYSA-N 484.024 2.879 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(C(=O)COc3c(Cl)cccc3Cl)CC2)cc1 12816374 KJSBRJAYYSJJIF-UHFFFAOYSA-N 459.351 2.914 0 40 JFAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN(c2ncccn2)CC1)c1cccs1 12911899 TWDNHIKHGHESSR-FQEVSTJZSA-N 460.563 2.709 0 40 JFAB Nc1c(Br)c(=O)n(CC(=O)Nc2cccc(Cl)c2)c(=O)n1Cc1ccccc1 12997376 JVWXOUXNGCMEAX-UHFFFAOYSA-N 463.719 2.695 0 40 JFAB CC(C)[C@H](C(=O)NC(C)(C)C)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(F)cc1 13503101 BLSVFQVHOCDGKK-HXUWFJFHSA-N 467.563 2.665 0 40 JFAB CS(=O)(=O)CC[C@@H](C(=O)Nc1cccc(C(F)(F)F)c1)N1C(=O)c2ccccc2C1=O 14015629 JRUIJQJDQKEOTL-INIZCTEOSA-N 454.426 2.743 0 40 JFAB COc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN2CCOCC2)ccc1O 16742223 JOQLMOVBKJIHCC-QFIPXVFZSA-N 450.491 2.775 0 40 JFAB O=C(c1ccco1)N1CCN([C@@H](c2ccc(Cl)cc2)c2nnnn2C[C@H]2CCCO2)CC1 19342063 VBONLWFLPLCHLW-QUCCMNQESA-N 456.934 2.646 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)cc1 20098164 PTILPWZZJKBMAU-UHFFFAOYSA-N 486.059 2.877 0 40 JFAB Cc1oc(-c2ccccc2)nc1CC(=O)N(CC(C)C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 24469773 XJJNTOYBYZGWOY-UHFFFAOYSA-N 453.543 2.970 0 40 JFAB CS(=O)(=O)N1CC[C@H](C(=O)Nc2ccccc2C(=O)NCc2cccnc2)Oc2ccccc21 30942208 SDDKNOOLPGTELV-JOCHJYFZSA-N 480.546 2.567 0 40 JFAB CC(C)c1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3sc4c(c3C(N)=O)CCC4)C2=O)cc1 31749168 KMEDLCMDIVFGAU-HSZRJFAPSA-N 454.552 2.865 0 40 JFAB CC(=O)c1cc2c(cc1NC(=O)CN1C[C@@H](C(=O)N3CCCCC3)Oc3ccccc31)OCO2 32764666 QWXSFBDQJOVOFN-QHCPKHFHSA-N 465.506 2.837 0 40 JFAB CC[C@H]1CCCCN1C(=O)[C@@H](C)OC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 32945136 WBAUILLUZAHQGG-MJGOQNOKSA-N 494.610 2.581 0 40 JFAB CC(C)c1ccccc1NC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1N 32957288 AMUHDLSNSDMICE-UHFFFAOYSA-N 474.612 2.763 0 40 JFAB CN1C(=O)Cc2cc(S(=O)(=O)NC[C@@H](c3ccc(F)cc3)S(=O)(=O)c3cccs3)ccc21 33326624 VPJVBULCBYZQNY-IBGZPJMESA-N 494.591 2.900 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(O)c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC 33406075 YSTKHNZJKFENED-PZDOZLBDSA-N 480.542 2.521 0 40 JFAB CCOC(=O)c1sc(NCCOC)nc1CSc1nc2ccccc2c(=O)n1CC(=O)OC 36612056 VXQQRCGFWMEFIL-UHFFFAOYSA-N 492.579 2.553 0 40 JFAB COc1ccc(C(=O)N(C)CC(=O)Nc2cc(C)on2)cc1S(=O)(=O)N[C@H]1CCCC[C@H]1C 40013129 GSTLUFBGHJSGPJ-PBHICJAKSA-N 478.571 2.559 0 40 JFAB Cc1ccccc1[C@H]1c2sc(=O)[nH]c2S[C@@H]2[C@H]1[C@H]1C[C@@H]2[C@H]2C(=O)N([C@@H](C)C(=O)O)C(=O)[C@H]12 40205445 PEYRPCFFNJIEBE-JVGYYSQVSA-N 470.572 2.691 0 40 JFAB CCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(Nc4ccc(F)cc4)[nH]c(=O)c32)cc1 40399655 CZABJDVOPQDMJF-MRXNPFEDSA-N 465.441 2.894 0 40 JFAB Cc1cc2nn(CC(=O)N[C@@H]3CCc4ccccc43)c(=O)n2c(N2CCc3ccccc3C2)n1 57506057 RLCIORKAHLWBPJ-JOCHJYFZSA-N 454.534 2.566 0 40 JFAB C[C@@H](Cn1cccn1)N(CC(=O)N1CCC(c2ccccc2)=N1)CC(=O)N1CCC(c2ccccc2)=N1 69438633 KJRYQVGFQPVKCP-QFIPXVFZSA-N 497.603 2.847 0 40 JFAB O=C(C[C@@H](CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)C(=O)O)Nc1cccc(O)c1 71281855 BFKKVRGQFBRCSA-AWEZNQCLSA-N 452.433 2.658 0 40 JFAB CC(C)(C)NC(=O)[C@H]1N(Cc2cccnc2)C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3F)[C@@]3(C)C=C[C@]12O3 100431542 CHVLMVOAOQLBBG-RYVIPUGDSA-N 492.551 2.815 0 40 JFAB COc1cc(OC)cc(N2C(=O)[C@@H]3N=NN(Cc4nc(-c5ccccc5Cl)no4)[C@H]3C2=O)c1 101262231 FLYJHLXZEKLKMA-QZTJIDSGSA-N 468.857 2.901 0 40 JFAB Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)N[C@@H](C(=O)NC[C@H]3CCCO3)C(C)C)CC2)cc1 101445641 HLDFAXNGOPGCDK-ADYITMSISA-N 493.670 2.516 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 223697064 QVPAFBRLHQCXPK-QGZVFWFLSA-N 466.003 2.968 0 40 JFAB CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 224074139 BBXFZEZZDJSYSW-INIZCTEOSA-N 483.993 2.841 0 40 JFAB COc1cccc(-c2noc(CNC(=O)CCCN(c3ccccc3OC)S(C)(=O)=O)n2)c1 224452112 AZEPIHLZPUGUNQ-UHFFFAOYSA-N 474.539 2.616 0 40 JFAB CC[C@@H](C(=O)NCc1ccc(CN2CCOCC2)cc1)N(c1ccc(F)cc1)S(C)(=O)=O 224568109 HWYQILVRISQJIX-QFIPXVFZSA-N 463.575 2.519 0 40 JFAB CCn1cc(C(=O)N2CC[C@H](Oc3cccc(Cl)c3)[C@@H](CC(=O)N3CCN(C)CC3)C2)c(C)n1 257229237 FXHSTNKKAFUOFI-CVDCTZTESA-N 488.032 2.939 0 40 JFAB C[C@@H](C(=O)NC[C@H]1COc2ccccc2O1)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 260910266 XOENMSFYRQZXSU-BBRMVZONSA-N 458.458 2.816 0 40 JFAB NC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc2Cl)cc1 408534030 SBGNVTHSJKPECF-UHFFFAOYSA-N 451.932 2.631 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)CCc1ccc(S(=O)(=O)NCC(C)C)cc1 408598420 ZYMDZSREQOBTJK-UHFFFAOYSA-N 478.567 2.996 0 40 JFAB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C/c3cccc(OC)c3O)c2=O)=N1 409042572 YJZVYACWZGVLMR-ZPBCLNFZSA-N 450.516 2.513 0 40 JFAB Cc1ncccc1C(=O)N1CCO[C@@](COc2cccc(Cl)c2)(CC(=O)N2CCOCC2)C1 585287464 XMQTWJOJLSDPIE-DEOSSOPVSA-N 473.957 2.583 0 40 JFAB COc1ccc(CN(CC(=O)Nc2ccc3c(c2)OCO3)C(=O)Cn2nnc3ccccc32)cc1 1419399 WYEVXUJVILTVSM-UHFFFAOYSA-N 473.489 2.836 0 40 JFAB O=C(Nc1ccc(NC2=NCCN2)cc1)c1ccc(C(=O)Nc2ccc(NC3=NCCN3)cc2)cc1 1684441 HNIHDEWKXWMRLL-UHFFFAOYSA-N 482.548 2.933 0 40 JFAB CCCOc1ccccc1[C@@H]1C(C(=O)OC)=C(C)N=c2s/c(=C\c3ccc4c(c3)OCO4)c(=O)n21 1836458 QOJAQWGPWSNORD-QCHPHUCNSA-N 492.553 2.926 0 40 JFAB Cc1c(CC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)c(=O)oc2cc3oc4c(c3cc12)CCCC4 2120134 NFGHXOWWHHVZAX-QHCPKHFHSA-N 468.506 2.611 0 40 JFAB biogenic CCCCCNC(=O)c1c(N)n(-c2ccc(S(N)(=O)=O)cc2)c2nc3ccccc3nc12 2400582 OUWFPHYBEWCIBL-UHFFFAOYSA-N 452.540 2.723 0 40 JFAB O=C(O)CNC(=O)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccc(Br)o1 3067567 SVGIBGNGONGKEP-YRNVUSSQSA-N 472.089 2.776 0 40 JFAB CCCS(=O)(=O)Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)Nc2ccc(C(C)=O)cc2)C1 3841420 AWSLMGBGVILKBX-FUHWJXTLSA-N 472.567 2.854 0 40 JFAB biogenic,in-vitro CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(F)cc3F)cc2)CC1 4101579 BILMSGKVTSDFGK-UHFFFAOYSA-N 453.467 2.680 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)Nc1ccc(C(N)=O)cc1)n2CC 6150509 DYXLGDPFVFZJEM-UHFFFAOYSA-N 489.623 2.916 0 40 JFAB C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N(C)Cc3ccccc3)cc1)C2=O 8965559 RMDJWIYLHWXYCN-AVRWGWEMSA-N 498.605 2.947 0 40 JFAB Cc1ccc(S(=O)(=O)[C@@H](CNS(=O)(=O)c2ccc3c(c2)OCO3)c2cccnc2)cc1 9005525 ZIOSMLRUHJURMP-NRFANRHFSA-N 460.533 2.612 0 40 JFAB CCn1c(SCC(=O)Nc2ccccc2C(=O)NC2CCCC2)nnc1N1CCOCC1 9111999 BEPWPVGZGDRWLI-UHFFFAOYSA-N 458.588 2.538 0 40 JFAB COc1ccc([C@H]2C/C(=C3\C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)NN2C(C)=O)c(OC)c1 9129438 GXOULQWPQCRGMY-FBKQIBBUSA-N 484.896 2.692 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOC23CCN(C(=O)c2ccc(Br)o2)CC3)cc1 9317083 WBSYRCNOHKCADT-UHFFFAOYSA-N 485.356 2.704 0 40 JFAB CCOC(=O)c1c(NC(=O)COC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)sc(C)c1C 9665910 QHDIBBZCLSRZJX-UHFFFAOYSA-N 469.519 2.993 0 40 JFAB O=C(c1cncn1-c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2Br)CC1 9670067 IOKJAYRKWQIXCE-UHFFFAOYSA-N 475.368 2.782 0 40 JFAB COc1cccc(NC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2ccc(F)cc2C)c1 9749873 AARIGFJPPYBQBR-IBGZPJMESA-N 477.558 2.831 0 40 JFAB C[C@@H](Sc1ccc(S(=O)(=O)N2CCCCC2)cn1)C(=O)NCc1ccc2c(c1)OCO2 9799012 DJQXLGYUVCCLCW-OAHLLOKOSA-N 463.581 2.782 0 40 JFAB Cc1sc2nc(CSc3ccc(S(=O)(=O)N4CCOCC4)cn3)nc(N)c2c1C 10536337 SUNVFPMUKBPIRG-UHFFFAOYSA-N 451.599 2.599 0 40 JFAB CCn1c(CCC(=O)Nc2ccc(NC(C)=O)cc2)nc2cc(S(=O)(=O)N(C)C)ccc21 10740788 SAOJKBANZHAPLN-UHFFFAOYSA-N 457.556 2.836 0 40 JFAB C[C@@H](OC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)C(=O)N[C@H]1CCCC[C@H]1C 10793060 IQEGSSYBEQOCCA-RKVPGOIHSA-N 472.991 2.601 0 40 JFAB CC(=O)c1ccc(N2CCN(C(=O)C3CCN(C4=NS(=O)(=O)c5ccccc54)CC3)CC2)c(F)c1 11007965 NLNUBBGZVQLGPK-UHFFFAOYSA-N 498.580 2.538 0 40 JFAB CCN(C(=O)[C@H](C)Sc1nc2sc(C)c(C)c2c(=O)n1CC)[C@H]1CCS(=O)(=O)C1 11133467 MEMKJDQGGFQBHR-KBPBESRZSA-N 457.643 2.611 0 40 JFAB CC(C)N(Cc1ccccc1)C(=O)c1cc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)ccc1F 12031255 FBNITPSQNWRXRT-GOSISDBHSA-N 453.557 2.837 0 40 JFAB O=C(NCCCS(=O)(=O)N1CCN(c2ccccn2)CC1)C(c1ccccc1)c1ccccc1 12163237 IQRMUQKTDXABAN-UHFFFAOYSA-N 478.618 2.872 0 40 JFAB O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NCCCn1ccc2ccccc21 12606980 KYZBDBFGQXDOIU-UHFFFAOYSA-N 455.580 2.801 0 40 JFAB O=C(CCCc1c[nH]c2ccccc12)Nc1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1 12787987 NYUXFBSVCNAAIJ-GOSISDBHSA-N 475.592 2.595 0 40 JFAB Cc1cc(Br)ccc1NC(=O)Cn1c(=O)c(N2CCOCC2)nc2ccccc21 12898702 IRFJYBOMASJKLN-UHFFFAOYSA-N 457.328 2.943 0 40 JFAB O=C(O[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1)C1=CN2CCS(=O)(=O)N=C2C=C1 12993702 ITIFCCZIDJKEHM-HXUWFJFHSA-N 455.467 2.546 0 40 JFAB COCCNC(=O)[C@@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1cc(C)cc(C)c1 13509292 KZXUKHXVUHIADG-RUZDIDTESA-N 472.549 2.980 0 40 JFAB CCOc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCCOC)c2cccnc2)cc1 13509328 UPEHGVIWDGNZBZ-RUZDIDTESA-N 488.548 2.762 0 40 JFAB COc1cc(-c2nc(CC(=O)N3CCN(c4ncccn4)CC3)cs2)cc(OC)c1OC 13724949 BSFUETAKVNMGEM-UHFFFAOYSA-N 455.540 2.517 0 40 JFAB CCc1nnc2sc(-c3ccc(CNC(=S)NC(=O)c4ccc5c(c4)OCCO5)cc3)nn12 14274099 LLCBIOIYDLLABN-UHFFFAOYSA-N 480.575 2.991 0 40 JFAB CCOC(=O)Nc1cccc(C(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)c1 14843236 VCICTRQMEYTVPC-UHFFFAOYSA-N 463.512 2.537 0 40 JFAB Cn1c(=O)c2c(SC[C@H](O)COCc3ccccc3Cl)nc(C(C)(C)C)nc2n(C)c1=O 15241555 OXPUQFMFLYTHOZ-CQSZACIVSA-N 479.002 2.648 0 40 JFAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3ccc(F)cc3)cc(C(=O)NCCCn3ccnc3)c12 16992745 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C[C@@H]1CN(C(=O)C2CCN(C(=O)CCNC(=O)C34CC5CC(CC(C5)C3)C4)CC2)C[C@@H](C)O1 31714273 JUDJULKVTHGPGD-FQXADJFYSA-N 459.631 2.584 0 40 JFAB CCn1c(SCC(=O)N2CCOCC2)nnc1[C@@H](C)NC(=O)c1ccccc1Br 32579262 SMSWVTHSPYVNLJ-CYBMUJFWSA-N 482.404 2.502 0 40 JFAB Cc1ccc(C)c(Sc2ccc(NC(=O)CN3C(=O)N[C@H](CC(=O)N4CCOCC4)C3=O)cc2)c1 32810266 HSCDMGKUFIGSLC-HXUWFJFHSA-N 496.589 2.562 0 40 JFAB C[C@H](NS(=O)(=O)c1cccs1)C(=O)N1CCN(Cc2csc(-c3ccccc3)n2)CC1 32911737 HYJFEIIFBAXNDM-INIZCTEOSA-N 476.649 2.883 0 40 JFAB CCCn1c(=O)n(C)c(=O)c2c(SCC[S@@](=O)c3ccccc3)nc(CC(C)C)nc21 32933444 CZSOLGAPXJCEKQ-HKBQPEDESA-N 460.625 2.999 0 40 JFAB Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OCC(=O)NCC(=O)N[C@@H](C(=O)O)C(C)C)ccc12 33415624 UCMYMHYMEZXQKD-XMMPIXPASA-N 494.544 2.721 0 40 JFAB biogenic CCOC(=O)c1c(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3ccccc3O2)sc2c1CCCC2 38857854 YAOXJOUYKVMJJK-INIZCTEOSA-N 464.565 2.969 0 40 JFAB Cc1nn(C)cc1[C@@H]1C[C@H](C(=O)N(C2CCCCC2)C2CCCCC2)N(C)S(=O)(=O)N1 57730584 GOZNFZDZAQSTHB-LEWJYISDSA-N 451.637 2.802 0 40 JFAB Cc1ccc(-c2noc(CN3CCN(C(=O)[C@@H]4CCCN(Cc5cccnc5)C4)CC3)n2)cc1 57992513 YTTHKYZQONEUTJ-HSZRJFAPSA-N 460.582 2.996 0 40 JFAB NC(=O)c1c(NC(=O)CN2CCC[C@@H](CN3CCN(c4ccccn4)CC3)C2)sc2c1CCCC2 62588284 LEZWSUBLMRLIQW-IBGZPJMESA-N 496.681 2.594 0 40 JFAB COC(=O)c1nc(NC(=O)C[C@H]2NC(=O)c3ccccc3NC2=O)sc1-c1cccc(F)c1 96116775 MBZHPQIITZBLLI-OAHLLOKOSA-N 468.466 2.815 0 40 JFAB COc1ccc(N2CN(CCN3CCOCC3)Cn3c2nc(C)c(Cc2ccccc2)c3=O)cc1 96791851 GNKYQDOVMWIFCK-UHFFFAOYSA-N 475.593 2.852 0 40 JFAB Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)NCC(=O)NCCc3ccccc3)CC2)cc1 101465574 VTJRCKATNCOIJV-SZPZYZBQSA-N 471.623 2.555 0 40 JFAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 222497939 UQKHTAJDKHOYRC-OAQYLSRUSA-N 485.606 2.862 0 40 JFAB COc1cc(CN(C)C(=O)COc2ccc(S(=O)(=O)NC(C)C)cc2C)cc(OC)c1OC 222768580 YJNRPKAFRPNZBP-UHFFFAOYSA-N 480.583 2.745 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 222981839 QZPXYXXJCIMUMY-IBGZPJMESA-N 466.003 2.968 0 40 JFAB COc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1 223731734 LYVMVDHBVDLNIV-IBGZPJMESA-N 487.622 2.937 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 223835741 LCHFXUUMTMNTKL-MRXNPFEDSA-N 491.997 2.818 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 224384551 SUANMFFLJSXHHO-NRFANRHFSA-N 463.575 2.698 0 40 JFAB COc1cccc(-c2noc(CN(C)C(=O)[C@@H](C)N(c3ccc(F)c(F)c3)S(C)(=O)=O)n2)c1 225496181 HXVJPSFFPITPAQ-CYBMUJFWSA-N 480.493 2.837 0 40 JFAB Cn1ccc(C(=O)N2CCC(COc3ccc(Cl)cc3)(CC(=O)N3CCOCC3)CC2)n1 257310588 UFUDLEUDKQSSJC-UHFFFAOYSA-N 460.962 2.624 0 40 JFAB CC(=O)N1CCN(CC(=O)Nc2ccc3c(c2)oc(=O)n3C)C[C@@H]1c1ccc(C(F)(F)F)cc1 257316101 VEDBPBKSGKEAIK-LJQANCHMSA-N 476.455 2.994 0 40 JFAB CCN1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cc2)CC1 408601356 FWDUOOLMSCBINT-UHFFFAOYSA-N 451.976 2.992 0 40 JFAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3C)C2)cc1 408650133 AQLJAVLWFGAOSK-IBGZPJMESA-N 495.532 2.627 0 40 JFAB CCS(=O)(=O)N(C)c1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 408705529 HYCBOKJFYMKDQK-UHFFFAOYSA-N 465.597 2.899 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccsc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 408986774 PDQJRHCQZYEPDX-CYEGBWLXSA-N 470.572 2.877 0 40 JFAB CCOC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2cc(S(=O)(=O)CC)ccc2O1 1395409 DUSLWRCDMVILOW-SFHVURJKSA-N 473.956 2.653 0 40 JFAB CSCC[C@H](NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)C(=O)NCc1ccc(C)cc1 2094492 AQZOYBCFMJQFTG-HKBOAZHASA-N 468.623 2.724 0 40 JFAB biogenic O=C(OCCN1C(=O)c2ccccc2C1=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 2634418 AEVQUNYDBXFHOP-UHFFFAOYSA-N 456.520 2.704 0 40 JFAB CN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)c2C(N)=O)C1 3006938 DZWRAVXAXVEGJK-UHFFFAOYSA-N 484.603 2.912 0 40 JFAB C[C@@H](O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCc1ccc(Br)cc1 3260394 XXKLAHTXKPETTD-BDJLRTHQSA-N 462.749 2.874 0 40 JFAB CCOc1ccc(S(=O)(=O)NCCC(=O)O[C@H](C)C(=O)N2CCCc3ccccc32)cc1 3390015 ZPIDWAVSFJSBRX-QGZVFWFLSA-N 460.552 2.665 0 40 JFAB CCCS(=O)(=O)Nc1ccc(=O)n2c1[C@@H]1C[C@@H](CN(C(=O)Nc3ccc(OC)cc3)C1)C2 8263789 CWMLKKUIMVZUKP-JKSUJKDBSA-N 460.556 2.660 0 40 JFAB biogenic,in-vitro CCN(CC)S(=O)(=O)c1cc(NC(=O)COC(=O)Cn2cnc3ccccc32)ccc1C 8687392 XXPBNKDRRAZRQT-UHFFFAOYSA-N 458.540 2.557 0 40 JFAB COC(=O)c1sccc1NC(=O)Cn1ccn2nc(-c3ccc(OC)c(OC)c3)cc2c1=O 9327562 NXBRCIQSJOCIEY-UHFFFAOYSA-N 468.491 2.667 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccc3c(c2)OCCO3)c1 9514416 HDRBHNYLICKXQZ-UHFFFAOYSA-N 475.567 2.577 0 40 JFAB CCOC(=O)N1CCN(C(=O)CSc2ncnc3c2cnn3-c2cccc(Cl)c2)CC1 9517691 UXYXXILDSOCVEL-UHFFFAOYSA-N 460.947 2.862 0 40 JFAB Cc1ccc(N(CC(=O)Nc2ccccc2C(=O)NCc2cccnc2)S(C)(=O)=O)cc1 9667994 IJTBSWSAPSXBQU-UHFFFAOYSA-N 452.536 2.725 0 40 JFAB CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)N[C@@H]1CCS(=O)(=O)C1 9713944 CCVOAWTZEBMOCC-GFCCVEGCSA-N 483.666 2.595 0 40 JFAB CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)CSc2nnnn2C2CC2)cc1 9728218 ZPZUYCLBEXAEKA-UHFFFAOYSA-N 450.590 2.692 0 40 JFAB Cc1ccc(CNC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2cc(C)ccc2C)cc1 9748884 GAJIARJKGRUPHL-QFIPXVFZSA-N 471.623 2.978 0 40 JFAB CCOC(=O)C1=C(COC(=O)C2CCN(C(=O)C(C)(C)C)CC2)NC(=O)N[C@H]1c1ccccc1 9783017 BXNRPLOAUKPVFV-FQEVSTJZSA-N 471.554 2.686 0 40 JFAB O=C(c1ccccc1Br)N1CCN(c2ncnc3c2nnn3-c2ccccc2)CC1 9824086 WUSUSAMAAFDXOB-UHFFFAOYSA-N 464.327 2.935 0 40 JFAB O=C(CNc1cccc(S(=O)(=O)N2CCCCCC2)c1)N1CCN(C(=O)c2cccs2)CC1 9876927 QFECJZHNLDHVMO-UHFFFAOYSA-N 490.651 2.709 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCc3ccc(OC)c(OC)c3)C2)cc1 10059493 DMHRMHDIRHSOTG-LJQANCHMSA-N 476.595 2.862 0 40 JFAB CCN(CC)S(=O)(=O)N1CCN(C(=O)c2cc(-c3cccs3)nn2-c2ccccc2)CC1 10373865 GPJHLRQZVNLUGV-UHFFFAOYSA-N 473.624 2.945 0 40 JFAB CCOC(=O)c1ccc(C)c(NC(=O)CN(c2cc(OC)ccc2OC)S(C)(=O)=O)c1 10444768 UALAPQWBBBSLSP-UHFFFAOYSA-N 450.513 2.594 0 40 JFAB O=C(CCc1nc(-c2ccc(F)cc2)no1)OCC(=O)N1CCN(c2ccccc2F)CC1 10615909 BBXUXCYKTLPSNL-UHFFFAOYSA-N 456.449 2.839 0 40 JFAB Cc1cc(OCC(=O)N[C@@H](C)C(=O)NCCCCCC(=O)O)c2c3c(c(=O)oc2c1)CCCC3 11866885 JGMYOBHZXSNIKY-INIZCTEOSA-N 472.538 2.625 0 40 JFAB CCOC(=O)c1ccc2c(c1)n(CC(=O)c1cc(C)n([C@@H]3CCS(=O)(=O)C3)c1C)c(=O)n2CC 12950347 TWTDNWMFYCKYND-GOSISDBHSA-N 487.578 2.660 0 40 JFAB COc1cc(C[C@@H](NC(C)=O)C(=O)NC2CCN(C(=O)Nc3ccc(F)cc3)CC2)cc(OC)c1 13085508 XMXSBMFTPLJOQB-HSZRJFAPSA-N 486.544 2.703 0 40 JFAB O=C(CN1CCCCCC1=O)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 13096061 RXGMEVZYSGGHBN-UHFFFAOYSA-N 481.924 2.594 0 40 JFAB C[C@H]1Oc2ccccc2C(=O)N(CC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)C1=O 13606894 IOAJMDFPFWCRKQ-QGZVFWFLSA-N 470.547 2.884 0 40 JFAB COc1ccc(CN2C[C@H](O)C[C@H]2c2nc(-c3ccc4c(c3)OCO4)no2)c(OC)c1OC 15675002 FHNXXBJVTZOLQJ-CVEARBPZSA-N 455.467 2.799 0 40 JFAB biogenic,in-vitro COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(Br)ccc3F)CC2)cc1 15929701 XBZCCCJAQBMBBN-UHFFFAOYSA-N 457.321 2.744 0 40 JFAB Cc1cccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)cc3)n2)c1 16745639 UJQWFCREUSBINJ-HDICACEKSA-N 482.562 2.591 0 40 JFAB CCN1CCN([C@H](c2cc3ccc(C)c(C)c3[nH]c2=O)c2nnnn2Cc2ccccc2)CC1 19826532 JYWWSEKJVVYKKH-XMMPIXPASA-N 457.582 2.907 0 40 JFAB CCOc1ccc(S(=O)(=O)NCCc2ccc(S(=O)(=O)NC(C)C)cc2)cc1Cl 22227966 VCDGNSHFIJAMIN-UHFFFAOYSA-N 461.005 2.946 0 40 JFAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)N(C)Cc3ccc(OC(F)F)c(OC)c3)C2=O)cc1 23865507 HLKGIBTYVYTBRL-HSZRJFAPSA-N 477.464 2.731 0 40 JFAB Cc1ccc([C@@H](CN2CCOCC2)NC(=O)c2sc(-c3c(C)c(C)nn(C)c3=O)nc2C)cc1 32815181 JBNARIUYUAPSAB-HXUWFJFHSA-N 481.622 2.941 0 40 JFAB Cc1ccc(C)c(NC(=O)Cn2nc3n(C)c(=O)c4c(c(-c5ccccc5)cn4C)n3c2=O)c1 33298031 QZFGPABFZYASJQ-UHFFFAOYSA-N 456.506 2.609 0 40 JFAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 35338847 JJDLHHNLZYJXMK-IBGZPJMESA-N 492.601 2.910 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1NC(=O)c1cc(C2CC2)nn1-c1ccccc1 35399988 HENHXHIIGVVTAI-UHFFFAOYSA-N 495.605 2.947 0 40 JFAB CCOC(=O)C1=C(CN2CCC(N3CCCCC3)CC2)NC(=O)N[C@@H]1c1ccccc1OC 67287442 KFGHLGWIFBPRBL-HSZRJFAPSA-N 456.587 2.817 0 40 JFAB COC(=O)c1ccc(NC(=O)Cn2c(=O)n(-c3cc(F)cc(F)c3)c(=O)c3sccc32)cc1 67673759 NNXWJYQCZDBZSK-UHFFFAOYSA-N 471.441 2.917 0 40 JFAB COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)/C=C\c1ccc(OC)c(S(=O)(=O)NC(C)C)c1 97986028 ZISAXIKJFYDKSA-SKIIKRCTSA-N 499.589 2.777 0 40 JFAB O=C(N[C@H](CCCNC(=O)c1cnccn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 98177428 IXGWLRHVNNSPOY-OAQYLSRUSA-N 460.490 2.979 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(C(=O)/N=c2/sc3cc4c(cc3n2C)OCCO4)cc1 100911626 HMCJHDNHNGWNBN-QURGRASLSA-N 461.565 2.783 0 40 JFAB CNC(=S)Nc1ccc2c(c1)CC1(C(=O)N(C)C(=O)N(C)C1=O)[C@H]1N2[C@@H]2CC(C)(C)C[C@]1(C)C2 101402246 YHJGUGBSHQYESE-YLNUKYHNSA-N 483.638 2.969 0 40 JFAB COc1cccc(-c2noc(CNC(=O)CCCN(c3cccc(OC)c3)S(C)(=O)=O)n2)c1 222567681 FCWRTCPEGYOSNJ-UHFFFAOYSA-N 474.539 2.616 0 40 JFAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 222666587 RWOFKWUGADBMKK-SFHVURJKSA-N 485.606 2.943 0 40 JFAB C[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 223125298 OFXQSGONPOBYDQ-IBGZPJMESA-N 499.633 2.986 0 40 JFAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)CCCN(c2ccccc2F)S(C)(=O)=O)c1 223291117 MBVLAAHPBBODKS-UHFFFAOYSA-N 466.487 2.584 0 40 JFAB O=C(Nc1nnc(S(=O)(=O)N2CCN(c3ccccc3)CC2)s1)c1ccc(Cl)cc1 223322114 FUHPAWUJPLWVGM-UHFFFAOYSA-N 463.972 2.955 0 40 JFAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 223600622 YIBQNZGGNRBNBM-OAQYLSRUSA-N 485.606 2.945 0 40 JFAB COC(=O)CSc1nnc(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)s1 223683141 PADCTFYJXPUENW-UHFFFAOYSA-N 470.579 2.918 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 224004023 NVRLJIPBFYZOJY-SFHVURJKSA-N 493.601 2.934 0 40 JFAB CC[C@@H](Oc1ccc(F)cc1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224323069 NYWGAXPPITYDAI-OAQYLSRUSA-N 450.532 2.963 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 224374882 VCTCWNNEJNOZIH-FQEVSTJZSA-N 467.538 2.674 0 40 JFAB CC[C@@H](NS(=O)(=O)c1ccc(OC)c(N2C(=O)CCC2=O)c1)c1ccc(OC)c(OC)c1 224733407 YPZHLZQXGVNDTO-MRXNPFEDSA-N 462.524 2.795 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 225020317 KORINLXLJBRUIK-QGZVFWFLSA-N 479.574 2.544 0 40 JFAB COc1ccc(-c2nnc(NC(=O)[C@H]3CN(S(C)(=O)=O)c4cc(C)ccc4O3)s2)cc1 225252233 KPGRDEQMJBSQCQ-QGZVFWFLSA-N 460.537 2.688 0 40 JFAB Cc1cc(NC(=O)[C@@H]2[C@H]3C(=O)N(CCC(C)C)[C@H](C(=O)NC4CCCCC4)[C@@]34C=C[C@@]2(C)O4)no1 245229936 IPSHFRYOSMALDM-UOLKZAIZSA-N 484.597 2.957 0 40 JFAB CCOC(=O)[C@H]1[C@H](c2ccc(C)cc2)[C@@H](C(=O)OCC)[C@](O)(C(F)(F)F)N[C@]1(O)C(F)(F)F 245240547 QANCMLFPWRPMBF-XBDAJRGFSA-N 487.393 2.542 0 40 JFAB CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccc(O)c(OCC)c3)c2=O)=N[C@@H]1c1ccco1 408731307 LRXNVKAUFSVJOU-JKALPCAWSA-N 454.504 2.605 0 40 JFAB CC(=O)N1CCN(Cc2cccc(OCCn3ccnc3C)c2)C[C@](O)(COc2ccc(F)cc2)C1 585280588 QFIMDDIIUJWVFB-HHHXNRCGSA-N 496.583 2.884 0 40 JFAB CC(=O)OC[C@H]1O[C@@H](Oc2cc(C(C)(C)C)ccc2C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 1505840462 CDEWKPHSJAPVLM-GNADVCDUSA-N 494.537 2.754 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN3CC(=O)Nc4cc(C(C)C)ccc4OC[C@@H]3C2)cc1 1772594616 QCNWIFMKKOQCNL-SFHVURJKSA-N 459.568 2.525 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(F)cc1 693451 ONJKAAPXYSBORD-JAORQVBISA-N 468.506 2.652 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)o3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC 1212367 SPLPGNKSPDLDRP-JAORQVBISA-N 468.531 2.717 0 40 JFAB NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)CC(c2ccccc2)c2ccccc2)cc1 2642927 BGQBLVLFVRCPBK-UHFFFAOYSA-N 466.559 2.758 0 40 JFAB CCOC(=O)[C@H](C)Oc1cccc2c(=O)n(CC(=O)Nc3ccc(OC)cc3OC)ccc12 2712326 RGLJSMBLRXAWHS-HNNXBMFYSA-N 454.479 2.988 0 40 JFAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)COC(=O)Cc1n[nH]c(=O)c2ccccc12 3381194 HVDLSWSLIFKYDJ-UHFFFAOYSA-N 479.411 2.692 0 40 JFAB O=C(Nc1ccc(Oc2ccccc2)cc1)O[C@@H]1CO[C@@H]2[C@@H](NC(=O)N3CCOCC3)CO[C@H]12 4235503 YGTRGFLNJUPDKZ-DXBBTUNJSA-N 469.494 2.604 0 40 JFAB biogenic,in-vitro CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)NCCn3c(C)nc4ccccc43)CC2=O)cc1 8721384 PTPLKQGZTOASFX-IBGZPJMESA-N 497.621 2.545 0 40 JFAB Cc1nn(S(=O)(=O)c2ccc(Br)cc2)c(C)c1S(=O)(=O)N1CCC[C@@H](C)C1 8755055 ADPFAOOAGLEZIT-GFCCVEGCSA-N 476.418 2.920 0 40 JFAB CC(C)[C@@H](NC(=O)[C@@H](C)NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)O 8791282 CMRHZPPVBJRKQQ-IEBWSBKVSA-N 475.586 2.685 0 40 JFAB biogenic CC1CCN(S(=O)(=O)c2ccc(N3C[C@@H](C(=O)NCCc4ccc(F)cc4)CC3=O)cc2)CC1 9095668 CLUFLXOPQZNFKN-FQEVSTJZSA-N 487.597 2.958 0 40 JFAB CC(C)(C)NC(=O)CN1CCCN(C(=O)CNC(=O)c2ccc(-c3ccccc3)cc2)CC1 9155860 TVOZSKINYYFBQT-UHFFFAOYSA-N 450.583 2.532 0 40 JFAB CC(C)c1cc(NC(=O)COC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)on1 9257376 SWDZPQUAWKWKFW-UHFFFAOYSA-N 454.460 2.971 0 40 JFAB Cc1cc(NC(=O)COC(=O)CCCNS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)no1 9390392 KFSGJICLOBAEKJ-UHFFFAOYSA-N 483.852 2.896 0 40 JFAB CCOc1ccc(CCNC(=O)COC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1OCC 9671627 JEFXONJCILLSRU-UHFFFAOYSA-N 477.579 2.858 0 40 JFAB O=C(Cc1cccc2ccccc12)NCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 9729019 KZHXBGPFBFOZNY-UHFFFAOYSA-N 491.613 2.520 0 40 JFAB COc1cccc(NC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2ccc(C)cc2)c1 9745127 XZIDTSPHPQHHDW-IBGZPJMESA-N 459.568 2.692 0 40 JFAB Cc1ccc(CN2C(=O)N/C(=C\c3cn(CC(=O)N4CCOCC4)c4ccccc34)C2=O)cc1 9846671 AYAHAORGAAXEIE-HMAPJEAMSA-N 458.518 2.901 0 40 JFAB CNC(=O)[C@H]1CN(C(=O)c2cccc(S(=O)(=O)N3c4ccccc4C[C@@H]3C)c2)c2ccccc2O1 9864851 NOTYJHXEGTVRQS-BXKMTCNYSA-N 491.569 2.980 0 40 JFAB COc1ccc2cc(CNC(=O)CN(C)S(=O)(=O)c3ccc4c(c3)OCCO4)ccc2c1 9942444 DWGQDEGPTXEDBQ-UHFFFAOYSA-N 456.520 2.557 0 40 JFAB O=C(CCNS(=O)(=O)c1ccc2c(c1)CCCC2)NCc1ccc(N2CCCC2=O)cc1 10455677 IYTXPCJRFPMYAQ-UHFFFAOYSA-N 455.580 2.677 0 40 JFAB C[C@H](c1nnc(SCC(=O)N[C@@]2(C)CCS(=O)(=O)C2)n1-c1ccc(F)cc1)N1CCCCC1 11415972 NMOUMXCFQGUDDN-ZHRRBRCNSA-N 495.646 2.739 0 40 JFAB COC(=O)[C@@]1(CCSC)N[C@@H](c2cccs2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21 12498046 CXLBCXITWVXHHO-YWNPBTLJSA-N 488.587 2.634 0 40 JFAB CCn1c(=O)c(C(=O)CSc2nccn2-c2cccc(OC)c2)c(N)n(Cc2ccccc2)c1=O 12603928 UFRFUXHDGILWAH-UHFFFAOYSA-N 491.573 2.830 0 40 JFAB COc1ccc(NC(=O)CCCC[C@@H]2[C@@H]3NC(=O)N[C@@H]3CS2(=O)=O)cc1Cc1ccccc1 12761181 MOOSEVYHSXDEEB-KJXAQDMKSA-N 471.579 2.632 0 40 JFAB C[C@H]1C[C@@H](C)CN(C(=O)[C@@H](C)N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)C1 12775031 DBXDCFUDAUIPSX-IXDOHACOSA-N 461.550 2.905 0 40 JFAB Cc1cc(C(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(C)n1Cc1ccco1 12815782 DOGCQFQVBHWOJS-UHFFFAOYSA-N 457.552 2.697 0 40 JFAB COc1ccc([C@@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1F 12999526 CLIUVDLYFVIQTG-OAHLLOKOSA-N 478.542 2.884 0 40 JFAB COc1ccc(Cl)cc1NS(=O)(=O)c1cccc(C(=O)NCCCN2CCOCC2)c1 13014636 RIPBXEXFTCOHTL-UHFFFAOYSA-N 467.975 2.602 0 40 JFAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CN1CCN(S(=O)(=O)c2cccs2)CC1 13164049 RDQBIPRRTDTPNS-UHFFFAOYSA-N 495.652 2.605 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)cc1 15811879 IFXJWXNFGXTHFW-MRXNPFEDSA-N 468.579 2.864 0 40 JFAB COc1ccc(CCNC(=O)CN2C(=O)N[C@](C)(c3ccc4ccccc4c3)C2=O)cc1OC 16051188 GJECWUIEZWZPIX-AREMUKBSSA-N 461.518 2.983 0 40 JFAB O=C(CCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)NCCCN1CCOCC1 19831771 ZPTNUBBMPWPXJI-UHFFFAOYSA-N 478.637 2.539 0 40 JFAB Cc1ccc(C)c(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)S(C)(=O)=O)c1 20495170 YRMICYHNZNMEOL-UHFFFAOYSA-N 488.591 2.904 0 40 JFAB O=C(C1CCC(Cn2c(=O)[nH]c3ccccc3c2=O)CC1)N1CCN(Cc2ccccc2)CC1 20546327 GECZUFNCIKDDRR-UHFFFAOYSA-N 460.578 2.841 0 40 JFAB COCCCNC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Br)cc1 20889315 GVGSVKCEKPTHJS-UHFFFAOYSA-N 453.358 2.967 0 40 JFAB CCCCn1c(S[C@@H](C)C(=O)NC(=O)NC)nc2cc(S(=O)(=O)N(CC)CC)ccc21 20895919 OQDFVCBOAOFSJY-AWEZNQCLSA-N 469.633 2.803 0 40 JFAB COC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Cl)c3Cl)c(=O)n2[C@H]1c1cnn(C)c1C 22713479 HWQGXXAMEGPPFV-KWJIGKFDSA-N 477.373 2.757 0 40 JFAB C[C@H]1C[C@@H](C)CN(C(=O)CN2CCN(CC(=O)Nc3ccccc3C(=O)Nc3ccccc3)CC2)C1 22788423 RYLYWFNODCGPJP-SZPZYZBQSA-N 491.636 3.000 0 40 JFAB O=C(CN1CCN(Cc2ccccc2)CC1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 22917816 LUUYPHLLLQEQIB-UHFFFAOYSA-N 456.612 2.618 0 40 JFAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCN(C)CC2)c2cccc(Cl)c2C)cc1 22934614 ZEWFDHCWKWIUTG-UHFFFAOYSA-N 493.073 2.906 0 40 JFAB CCN(CC(=O)NCc1cccs1)S(=O)(=O)c1ccc(Br)c(C(=O)O)c1 23055165 OZPNFHMPNAXAJS-UHFFFAOYSA-N 461.359 2.536 0 40 JFAB COC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)c1ccc(OC)c(S(=O)(=O)N2CCCC2)c1)CC3 23134231 KTEQLECZAKMJAX-UHFFFAOYSA-N 497.573 2.946 0 40 JFAB Cc1ccc(NC(=O)[C@@H](C)OC(=O)[C@H](C)NS(=O)(=O)c2ccc3c(c2)OCCCO3)c(C)c1 25733841 BZZFTWWSMQGJLU-DLBZAZTESA-N 476.551 2.702 0 40 JFAB CS(=O)(=O)N1C[C@@H](C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)Oc2ccccc21 30945187 PYVOUSRRYOFTQH-IBGZPJMESA-N 469.485 2.581 0 40 JFAB CCOC(=O)N1CCC(NC(=O)CCc2nnc3c(N4CCCCC4)nc4ccccc4n23)CC1 33282505 JDOWXWMWYXAZCJ-UHFFFAOYSA-N 479.585 2.938 0 40 JFAB CCOC(=O)c1ccc(NC(=O)[C@@H]2C[C@@H]([C@@H](C)O)N[C@]23C(=O)Nc2c(C)cc(C)cc23)cc1 35877597 VLLZQAAEDQPPCC-XHGXUTKZSA-N 451.523 2.625 0 40 JFAB COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)[C@@H](C)N(c1cc(C)ccc1C)S(C)(=O)=O 38754767 DVLFLWIHNISXNJ-QGZVFWFLSA-N 497.639 2.792 0 40 JFAB Cc1c(-c2nc(-c3ccc(F)cc3)no2)sc2ncn(CC(=O)NC[C@@H]3CCCO3)c(=O)c12 64439239 PAQCFHHMTPBVMI-HNNXBMFYSA-N 469.498 2.918 0 40 JFAB COc1cc(/C=c2\sc3n(c2=O)[C@H]2c4ccccc4O[C@](C)(N=3)[C@H]2C(C)=O)ccc1OC(F)F 100935955 ALLPJLCWFDWYQA-WSBGKJFXSA-N 486.496 2.885 0 40 JFAB COC(=O)c1nc(NC(=O)CN2C(=O)[C@H]3CCCN3C(=O)c3ccccc32)sc1C(C)C 101413617 HEVYAHLBWWZQCP-OAHLLOKOSA-N 456.524 2.643 0 40 JFAB CCc1ccc(NC(=O)CSc2nnc([C@H](CO)NC(=O)c3ccc(OC)cc3)n2C)cc1 107836019 ZZJIYSVHWWTPAH-IBGZPJMESA-N 469.567 2.580 0 40 JFAB C[C@H]1C[C@@H](C)CN(CCCNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3F)CC2)C1 216187067 JRLXVQLCIHJNMV-KDURUIRLSA-N 453.624 2.852 0 40 JFAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 223493310 BYWARDDHEZELIZ-GOSISDBHSA-N 493.601 2.934 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 223739657 ITDCCGGSJQIGCH-INIZCTEOSA-N 451.976 2.659 0 40 JFAB CC(C)Sc1nnc(NC(=O)[C@@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)s1 223847372 SRQGTJRHVCWFFN-LLVKDONJSA-N 458.587 2.603 0 40 JFAB COc1cccc(N(CCCC(=O)NCc2cc(OC)c(OC)c(OC)c2)S(C)(=O)=O)c1 224273755 UKLMUGJXIFGWHS-UHFFFAOYSA-N 466.556 2.584 0 40 JFAB CCS(=O)(=O)N(CC(=O)NCc1ccccc1CN1CCCC1)c1ccc2c(c1)OCCO2 224779444 IFUZHGNXVYFOLK-UHFFFAOYSA-N 473.595 2.526 0 40 JFAB Cc1ccccc1-c1noc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)n1 225493546 PZFLEBRHYRBVOO-UHFFFAOYSA-N 458.515 2.901 0 40 JFAB COc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)c(OC)c3)C2)c(OC)c1 408557784 HTWOBHMHSNXMRI-HNNXBMFYSA-N 464.540 2.760 0 40 JFAB CC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2)cc1 408671108 YNJBGJVBZLBPNT-BSWISCRUSA-N 458.470 2.996 0 40 JFAB COc1ccc(NC(=O)CN2C(=O)N/C(=C\c3cccn3-c3cccc(C(=O)O)c3)C2=O)cc1 409095507 IDUBOPUJHOGFFT-MOSHPQCFSA-N 460.446 2.716 0 40 JFAB CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)CCc3cnn(C)c3)CCO2)C1=O 643556538 MRUQCZJQFRLTPT-SANMLTNESA-N 468.598 2.604 0 40 JFAB O=C(Cc1ccccc1F)N1C[C@@H](O)C[C@H]1C(=O)N1CCC[C@@H]1C[C@@H](O)c1ccc(F)cc1 1636811436 MUJQDCCPXZAHAQ-DWQJTFDBSA-N 458.505 2.584 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OC)c(=O)n2[C@H]1c1ccc(OC)cc1 628817 NYHZVJPSEMATRA-PZHBDVNGSA-N 494.569 2.824 0 40 JFAB CCCCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C)C(=O)NC(C)(C)C)cc1 6481052 KCPDMUVCZAEJII-CYBMUJFWSA-N 461.588 2.953 0 40 JFAB Cc1ccc(C)c(CN2C(=O)[C@H]3CCCN3c3ccc(S(=O)(=O)N4CCOCC4)cc32)c1 8666772 KDJPTYOZXPFBDX-JOCHJYFZSA-N 455.580 2.840 0 40 JFAB aggregator COc1ccc(S(=O)(=O)NC[C@@H](c2cccnc2)S(=O)(=O)c2cccs2)cc1OC 9005049 LUKFHBOTFBBNSU-SFHVURJKSA-N 468.578 2.654 0 40 JFAB C[C@H](O)[C@@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC(=O)c1c[nH]c2ccccc12 9083488 PXBASUICRQSWQG-JEOXALJRSA-N 485.345 2.929 0 40 JFAB COc1ccc(C(=O)N[C@H](CO)c2nnc(SCC(=O)c3cn(C)c4ccccc34)n2C)cc1 9095916 VXOXJZNLFWBISE-LJQANCHMSA-N 479.562 2.754 0 40 JFAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1cc2ccccc2o1 9285829 YOHHNBZXATYZQO-UHFFFAOYSA-N 471.535 2.543 0 40 JFAB O=C(NCCOc1ccccc1F)c1ccccc1NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1 9337570 SUUCEIRZRVLCLS-UHFFFAOYSA-N 470.482 2.605 0 40 JFAB CC(C)[C@H](NC(=O)N1CCN(C(=O)c2c[nH]c3ccccc23)CC1)C(=O)NCc1ccco1 9420773 JPYSDPDUWNUTSZ-NRFANRHFSA-N 451.527 2.569 0 40 JFAB C[C@@H](NS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(-n2ccnc2)cc1 9466649 IGNUYRAASLFOKW-QGZVFWFLSA-N 460.581 2.696 0 40 JFAB COc1ccccc1NC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 9468481 KITBKIQMQNKQKD-UHFFFAOYSA-N 460.556 2.960 0 40 JFAB O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccc(=O)n(Cc2ccccc2)n1 9491370 JNMFAIUFIQBLQB-UHFFFAOYSA-N 452.536 2.719 0 40 JFAB CCn1c(SCC(=O)O[C@@H](C(=O)NC(=O)NC)c2ccccc2)nnc1-c1cccs1 9589095 CCTYHRKDBVSKNW-MRXNPFEDSA-N 459.553 2.859 0 40 JFAB COc1ccc(CCNC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)cc1 9597165 LTALLNVGPDQBSD-UHFFFAOYSA-N 480.970 2.649 0 40 JFAB O=C(Cn1c(=O)n(S(=O)(=O)c2ccccc2)c2ccccc21)c1ccc2c(c1)OCCO2 9614785 XQNOUMWEYOYWKP-UHFFFAOYSA-N 450.472 2.694 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)c2n[nH]c(=O)c3ccccc23)c1 9631622 JCPDRVPLFVPOJY-UHFFFAOYSA-N 469.567 2.806 0 40 JFAB O=C1O[C@@H](CC(=O)N2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)c2ccccc21 9798267 ORFRAYJNVGDAQR-FQEVSTJZSA-N 464.909 2.836 0 40 JFAB O=C(CSc1nnnn1-c1cccc(Cl)c1)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 9865460 AIHVQNDJZIOEJL-GOSISDBHSA-N 477.999 2.624 0 40 JFAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)N1CCCc2ccccc21 9963847 KZIQBFYJQKFHOQ-KBOKABMXSA-N 477.970 2.740 0 40 JFAB CC(C)[C@H](NC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc12)c1ccccc1 12747753 LRGFBZLQQBIWOC-QHCPKHFHSA-N 469.563 2.676 0 40 JFAB CCCCn1c2c(c(=O)n(C)c1=O)[C@@H](CC(=O)NCC(C)(c1ccccc1)c1ccccc1)C(=O)N2 12754482 UHWRYXUFIGOFKT-OAQYLSRUSA-N 488.588 2.895 0 40 JFAB C[C@H](OC(=O)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1)C(=O)Nc1ccc(C(N)=O)cc1 12908951 JIMFZBSCYIKGQM-WMLDXEAASA-N 457.914 2.862 0 40 JFAB COc1ccc([C@@H]2NC(=S)N(c3ccccc3OC)C(C)=C2C(=O)N2CCOCC2)cc1O 13039817 FVXPHQDLCZLWDG-QFIPXVFZSA-N 469.563 2.978 0 40 JFAB CCOC(=O)C1=C(COC(=O)c2ccccc2OCC(=O)Nc2ccccc2F)NC(=O)N[C@H]1C 13063321 LVAVFQVZQIJIDV-AWEZNQCLSA-N 485.468 2.519 0 40 JFAB Cc1ccc(-n2nnnc2SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c(C)c1 13141048 OWAQEMOXYPCRKN-UHFFFAOYSA-N 472.596 2.794 0 40 JFAB COc1ccccc1N1CCN(C(=O)C2CCN(c3nc(Cl)nc4[nH]cnc34)CC2)CC1 13571129 NKNLCRMPLSPQTP-UHFFFAOYSA-N 455.950 2.580 0 40 JFAB COc1cc2c(cc1OC)CN(C(=O)C1CCN(S(=O)(=O)c3ccccc3F)CC1)CC2 13572451 SPEIVUHSDNCPDN-UHFFFAOYSA-N 462.543 2.829 0 40 JFAB C[C@]1(c2ccccc2Br)NC(=O)N(CC(=O)Nc2ccc(N3CCCC3=O)cc2)C1=O 14164696 MQBRBNLFRFZWJT-JOCHJYFZSA-N 485.338 2.982 0 40 JFAB COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 14886336 OAXQQDLFXPBONY-OPAMFIHVSA-N 487.553 2.608 0 40 JFAB O=C(c1c(F)cccc1Cl)N1CCN(S(=O)(=O)c2cc3c4c(c2)CCC(=O)N4CCC3)CC1 15779809 UKQBEQMSFRMEDK-UHFFFAOYSA-N 491.972 2.851 0 40 JFAB NS(=O)(=O)c1ccc(NC(=O)c2cccn(Cc3ccc(C(F)(F)F)cc3)c2=O)cc1 15882871 AXEDPZKIWSLQAA-UHFFFAOYSA-N 451.426 2.815 0 40 JFAB CCCCN1C(=O)[C@@H]2[C@@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C1=O 16024770 CKRIEFAYLRVQTK-FVJVTNMWSA-N 453.926 2.809 0 40 JFAB Cc1nc(-c2ccc(CCNC(=O)CCNC3=NS(=O)(=O)c4ccccc43)cc2)cs1 16180219 IASHQJASBIIXIB-UHFFFAOYSA-N 454.577 2.906 0 40 JFAB COc1cc(C(=O)N2CCN(c3ccc(N4CCCCCC4)nn3)CC2)cc(OC)c1OC 16689885 IMRXDSDTWHHXNI-UHFFFAOYSA-N 455.559 2.845 0 40 JFAB Cc1noc(C)c1COc1ccc(CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 17052268 JWOADZPFOKFLLO-UHFFFAOYSA-N 469.563 2.946 0 40 JFAB COc1ccc(NC(=O)C2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1S(=O)(=O)N(C)C 18834825 SCPXTBVWTIDKBF-FMIVXFBMSA-N 471.579 2.836 0 40 JFAB COc1ccc(OCCNC(=O)c2cc(-c3cccs3)n([C@@H]3CCS(=O)(=O)C3)n2)cc1 20397462 HCTMASOUFCCOIK-OAHLLOKOSA-N 461.565 2.789 0 40 JFAB CN(CC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Cc1ccccc1Br 21579176 LMPPFMREEWYOHF-UHFFFAOYSA-N 484.391 2.553 0 40 JFAB Cc1cc(C)c(-c2csc(NC(=O)CN3CCN([C@@H](C)C(=O)NC4CC4)CC3)n2)c(C)c1 22275643 OMBYDNCGTJPGQK-SFHVURJKSA-N 455.628 2.959 0 40 JFAB CC(=O)N1CCN([C@@H](c2cccc(Br)c2)c2sc3nc(C)nn3c2O)CC1 22627463 JEUATZDRESXYGK-HNNXBMFYSA-N 450.362 2.821 0 40 JFAB O=C(CN1CCN(Cc2nc3ccccc3s2)CC1)Nc1ccc(N2CCOCC2)cc1 22780629 VPIJHCTVJIRUEA-UHFFFAOYSA-N 451.596 2.889 0 40 JFAB O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)N1c2ccccc2NC(=O)C12CCCC2 22798774 TTXRAAYJWCFTAR-UHFFFAOYSA-N 462.550 2.831 0 40 JFAB CCNC(=O)[C@@H]1CN(Cc2nnc(C(=O)NCc3ccc(F)cc3)s2)c2ccccc2O1 23145962 IFZPSROOGKQENL-SFHVURJKSA-N 455.515 2.511 0 40 JFAB O=C(Cn1c(CN2CCOCC2)nc2ccccc2c1=O)NCCc1ccc(Cl)cc1Cl 25436807 HCTBDVGPIDJHMS-UHFFFAOYSA-N 475.376 2.894 0 40 JFAB CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)NC[C@H](c1cccs1)N1CCOCC1 29841539 UGKVBHUGYANWMB-XLIONFOSSA-N 451.539 2.970 0 40 JFAB NC(=O)c1c(NC(=O)CN2CCN(Cc3nc(-c4ccccc4)no3)CC2)sc2c1CCCC2 30590691 AGQGIDXKBROPMU-UHFFFAOYSA-N 480.594 2.532 0 40 JFAB COc1ccc(S(=O)(=O)NCCC(=O)O[C@@H](C)c2nc3sc(C)c(C)c3c(=O)[nH]2)cc1 32947104 KDSRNSDMFBMSGA-LBPRGKRZSA-N 465.553 2.583 0 40 JFAB CCc1noc(Cn2cnc3c4cc(C)ccc4n(CC(=O)NCc4cccc(OC)c4)c3c2=O)n1 33281156 FESVEJKXFUQYQN-UHFFFAOYSA-N 486.532 2.978 0 40 JFAB C[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)C(=O)NC1CCCCC1 36576421 HLVZEENDEHEVHG-HZPDHXFCSA-N 456.008 2.694 0 40 JFAB Cc1ccc(NC(=O)CN(C)C(=O)COC(=O)[C@@H]2CCCN(C(=O)c3cccs3)C2)cc1 40059653 RCBFRWMJRYFHPL-QGZVFWFLSA-N 457.552 2.549 0 40 JFAB Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)NCc1ccccc1CN1C[C@@H](C)C[C@@H](C)C1 59286675 UWFHXOULNMTFNQ-BGYRXZFFSA-N 481.641 2.642 0 40 JFAB CCOC(=O)C1=C(CN2CCN(C(=O)OC(C)(C)C)CC2)NC(=O)N[C@@H]1c1ccccc1OCC 67689744 WEBSFLMBJOKJSD-OAQYLSRUSA-N 488.585 2.809 0 40 JFAB CC(=O)c1ccc(N2CCN(c3ncc(S(=O)(=O)c4cccc(C)c4)c(N)n3)CC2)cc1 71772150 BECNTOHCSOWZNO-UHFFFAOYSA-N 451.552 2.729 0 40 JFAB CCOc1ccc(N2C[C@@H](O)Cn3c2nc2c3c(=O)n(Cc3c(F)cccc3Cl)c(=O)n2C)cc1 96306491 XZZNHTFFSUFGGC-OAHLLOKOSA-N 499.930 2.649 0 40 JFAB COc1cccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)c3)CC2=O)c1 100398818 DRWCAAVPLFQKNF-FHQRFLIISA-N 472.497 2.965 0 40 JFAB CCOC(=O)[C@H]1SC(SCC(=O)N2c3ccccc3NC(=O)C[C@@H]2C(F)(F)F)=NC1=O 103008033 XTKZNQFJFZOPMI-RISCZKNCSA-N 475.470 2.587 0 40 JFAB COc1ccccc1N(CCCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O)S(C)(=O)=O 113966573 CVUXQUSDZMBGNJ-UHFFFAOYSA-N 472.567 2.678 0 40 JFAB CCOC(=O)CN1C(=O)S/C(=C/c2cc(I)c(O)c(OC)c2)C1=O 205696109 TVKNNSBUCLKGOQ-IZZDOVSWSA-N 463.249 2.605 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 222482600 SNRAKJZGLOVFMF-IBGZPJMESA-N 467.591 2.932 0 40 JFAB O=C(NCc1ccc(CN2CCOCC2)cc1)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 224576129 AYMBCWITCXMIHQ-JOCHJYFZSA-N 478.014 2.642 0 40 JFAB CS(=O)(=O)N(CC(=O)NCc1ccccc1CN1CCCC1=O)Cc1ccccc1Cl 225855060 AZRVGFQNOHFNEN-UHFFFAOYSA-N 463.987 2.540 0 40 JFAB COc1cccc(C(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)c1 226347325 XIFSVJBSGJOGLU-QUWPRKBASA-N 459.498 2.840 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(OC)cc2)C1 408592732 LMKGLBHTYLYTSX-OAHLLOKOSA-N 492.550 2.538 0 40 JFAB Cc1cccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NC[C@@H]4CCCO4)CC3=O)cc2)c1C 408614317 ATZFOSLEATXJMI-KNQAVFIVSA-N 465.550 2.969 0 40 JFAB CCOC(=O)COc1c(Br)cc(/C=C2/NC(=O)N(C)C2=O)cc1Br 409191433 HHBQQEBUQDFZMP-IZZDOVSWSA-N 462.094 2.676 0 40 JFAB COc1cc(CN(C)C[C@]2(O)CCN(c3cc(C)ncn3)C2)ccc1OCCN1CCC(C)CC1 585272090 IYCAGANZJXUNCA-HHHXNRCGSA-N 483.657 2.978 0 40 JFAB C[C@H]1Cc2ccccc2N1C(=O)CSc1nc2ccccc2n1CC(=O)N1CCOCC1 1340164 FRYHQIRMNJSEFZ-KRWDZBQOSA-N 450.564 2.965 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccnn3CC)c(=O)n2[C@H]1c1ccc(OC(F)F)cc1 2787829 GYPAIVBJPPXUCO-WPNIOXTASA-N 488.516 2.616 0 40 JFAB CCn1cc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3c(C)nn(-c4ccccc4)c3C)C2)c(C)n1 2808354 SLDXHMYHEUPYRO-HXUWFJFHSA-N 484.626 2.731 0 40 JFAB NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)cc1 3287217 IKTWEZWVSXWYCA-UHFFFAOYSA-N 476.514 2.982 0 40 JFAB COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(C)=O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC 4164766 SASVNKPCTLROPQ-NZYDNVMFSA-N 456.447 2.980 0 40 JFAB biogenic,in-vitro CCOc1cc(CNc2ccc(N3CCOCC3)c(C(=O)O)c2)cc(Cl)c1OCC(N)=O 8723274 VFATUTGJDAPDTH-UHFFFAOYSA-N 463.918 2.750 0 40 JFAB CCN(CC(=O)NC(C)C)C(=O)CSc1nnc(N2CCCC2)n1-c1cccc(Cl)c1 8726523 BAWRTPHFELQGJX-UHFFFAOYSA-N 465.023 2.986 0 40 JFAB COc1ccc(N2CCCS2(=O)=O)cc1NS(=O)(=O)c1ccc(Br)cc1 8768502 QWMMLANVLBPORX-UHFFFAOYSA-N 461.359 2.798 0 40 JFAB CCOC(=O)c1ccc(NC(=O)NC2C[C@@H]3CC[C@H](C2)N3Cc2nnnn2Cc2ccco2)cc1 8828639 AGIDUZMUWQLWDE-IHWFROFDSA-N 479.541 2.808 0 40 JFAB CCOC(=O)c1c(NC(=O)c2nc(S(=O)(=O)CC)ncc2Cl)sc(C(C)=O)c1C 8916386 YOSQJFOOMAAEMH-UHFFFAOYSA-N 459.933 2.925 0 40 JFAB NS(=O)(=O)c1ccc(CNC(=O)COC(=O)CCCSc2nc3ccccc3s2)cc1 9179453 UBPCXFSQHOAGQE-UHFFFAOYSA-N 479.605 2.676 0 40 JFAB COc1ccc(CNC(=O)[C@@H](NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)C(C)C)cc1 9435319 FIIMWYCHQPWOOZ-QHCPKHFHSA-N 487.622 2.553 0 40 JFAB COc1ccc(NC(=O)CN(C)CC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)cc1 9467004 GRDZSVKSWHZAPH-UHFFFAOYSA-N 488.610 2.687 0 40 JFAB Cc1ccc(Cn2c(N3CCN(CCCc4ccccc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)cc1 9714268 SNEXWUNRIGCJMI-UHFFFAOYSA-N 472.593 2.535 0 40 JFAB CCOc1ccc(C(=O)N2CCN(c3ncnc4c3nnn4-c3cccc(OC)c3)CC2)cc1 9850723 QWEVKWHZAVQLKK-UHFFFAOYSA-N 459.510 2.580 0 40 JFAB CC(=O)c1ccc(N2CCN(C(=O)CN3C(=O)N[C@@]4(C[C@H](C)CC(C)(C)C4)C3=O)CC2)cc1 12523345 VEAGMIINLLZTEN-CRICUBBOSA-N 454.571 2.675 0 40 JFAB Cc1ccc(-c2nnn(CC(=O)N(C[C@H]3CCCO3)[C@@H](C(=O)NC(C)(C)C)c3ccc(C)o3)n2)o1 12716299 NSLWGBOVONDCQP-DYESRHJHSA-N 484.557 2.807 0 40 JFAB Cc1cc(CSc2ncccc2C(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)no1 12916127 MHBBDTGUKLOHGB-OAQYLSRUSA-N 480.546 2.795 0 40 JFAB C[C@H]1C[C@H]1C(=O)NCC(=O)NCCN1C(=O)S/C(=C\c2ccc(Cl)cc2Cl)C1=O 12996665 UDEILJNSUNGLDT-BAERALTLSA-N 456.351 2.918 0 40 JFAB O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1cccs1 13132066 KQZUTZXXZMUTCP-SFHVURJKSA-N 454.533 2.672 0 40 JFAB CC(=O)c1cccc(OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)c1 13145412 JWVXCLXZVXIRFQ-UHFFFAOYSA-N 452.916 2.581 0 40 JFAB Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NC(C)(C)C)Cc2ccc3c(c2)OCO3)c1 13503714 IEGWKZSUVFRPOC-UHFFFAOYSA-N 454.527 2.781 0 40 JFAB COc1ccc(S(=O)(=O)N[C@@H]2CC(C)(C)Oc3ccccc32)cc1C(=O)N1CCOCC1 13672118 YLSIHOKFSYAGHQ-LJQANCHMSA-N 460.552 2.748 0 40 JFAB Cc1ccc(-n2nnc3c(N4CCN(S(=O)(=O)c5ccc(C)c(C)c5)CC4)ncnc32)cc1 15884130 XBQIOFOZXOMZQE-UHFFFAOYSA-N 463.567 2.647 0 40 JFAB CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)N2CCC[C@@H]2C(=O)O)CC1 15959763 YEPOGTXYAXRJEE-WZOJCFFYSA-N 467.607 2.924 0 40 JFAB biogenic O=C(CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccccc1)Nc1cccc(Cl)c1 17192614 GMTOSZPLSVVSMY-UHFFFAOYSA-N 468.926 2.619 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)[C@H]2CC(=O)N(CCc3ccc(F)cc3)C2)c1 20018220 PINDZFTWCRSNKM-SFHVURJKSA-N 491.585 2.895 0 40 JFAB COc1ccccc1N(C[C@H](O)CNS(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccccc1 20034528 GCXSWXTYQJNIKC-LJQANCHMSA-N 490.603 2.538 0 40 JFAB COc1ccc(C(=O)Nc2nnc(S(=O)(=O)N3CCCc4ccccc43)s2)cc1OC 20486249 KALIWLXEPQKZOB-UHFFFAOYSA-N 460.537 2.949 0 40 JFAB Cc1ccc(-c2nn3c(=O)cc(N4CCN(C(=O)COc5ccccc5)CC4)nc3s2)cc1 21884585 OEXPUTCUPAHAOW-UHFFFAOYSA-N 461.547 2.854 0 40 JFAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(NS(C)(=O)=O)c3C)cc2)n1 22522154 VEOAFHZNSYMSCC-UHFFFAOYSA-N 475.552 2.518 0 40 JFAB NC(=O)c1cc(NC(=O)COC(=O)C2(c3cccc(Cl)c3)CCCCC2)cc(C(N)=O)c1 22830046 VUTCZEGBSLRKFJ-UHFFFAOYSA-N 457.914 2.922 0 40 JFAB COc1cc(OC)c(C2=CCN(C(=O)CN3C(=O)N[C@]4(CCc5ccccc54)C3=O)CC2)c(OC)c1 24826895 BXJHZHADXUAJEM-MHZLTWQESA-N 491.544 2.722 0 40 JFAB Cc1ccc(NC(=O)CSc2ccccc2C(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1 24972371 KIPYQMXTRJBPOS-HXUWFJFHSA-N 487.647 2.671 0 40 JFAB CN1CCN(CCCNC(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2Cl)CC1 30866079 RTJBGFXCUSHBLU-UHFFFAOYSA-N 450.992 2.508 0 40 JFAB COC(=O)C1=C(c2ccccc2)c2ccccc2S(=O)(=O)N1CC(=O)N1CCC(C)CC1 33267924 NENPXVRLMNORQX-UHFFFAOYSA-N 454.548 2.882 0 40 JFAB Cc1cc(NC(=O)CSc2nnc(N3CCN(C(=O)Cc4noc5ccccc45)CC3)s2)no1 35597074 MQJSLWQEFZMLKX-UHFFFAOYSA-N 499.578 2.598 0 40 JFAB O=C(Nc1ccc(Cn2ccccc2=O)cc1)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1 40134826 LENCAAHEPTXBMT-IBGZPJMESA-N 476.558 2.696 0 40 JFAB COc1ccc([C@H](C)NC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)cc1 44848053 YEAFFUZKJAZWSL-ZDUSSCGKSA-N 488.347 2.943 0 40 JFAB CCn1cc(C(=O)n2nc(C)cc2C)c(S(=O)(=O)N2CCN(c3cc(Cl)ccc3C)CC2)n1 67197382 IUEGHYBCBQGOIN-UHFFFAOYSA-N 491.017 2.878 0 40 JFAB CN(C[C@@H]1COc2ccccc2O1)C(=O)CN1CCN(Cc2nc3ccccc3s2)CC1 95939043 WCXIEQQTPHWWQO-GOSISDBHSA-N 452.580 2.712 0 40 JFAB C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 118912651 RFDAIACWWDREDC-XRGWCLHRSA-N 465.631 2.565 0 40 JFAB in-man O=C(COc1ccc(Cl)cc1Cl)NC[C@]12C=C[C@H](O1)[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]12 169683662 FELFTSHHDGBNSM-WWOUZDQESA-N 487.339 2.997 0 40 JFAB CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 222415446 HLKSSIWLEKNSRO-KRWDZBQOSA-N 466.003 2.886 0 40 JFAB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2C(=O)N2CCCCC2)cc1OC 222845610 OFFCHMPJXIZAKV-UHFFFAOYSA-N 475.567 2.589 0 40 JFAB CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223549817 GZGPNPGDGJWSPY-FCEUIQTBSA-N 453.583 2.704 0 40 JFAB Cc1ccc(OCCNC(=O)c2ccc(CS(=O)(=O)N3CCN(C)CC3)cc2)cc1Cl 224172661 HCXGDFSSEPMUDB-UHFFFAOYSA-N 466.003 2.534 0 40 JFAB CC[C@@H](C(=O)NCc1ccc(CN2CCOCC2)cc1)N(c1ccccc1F)S(C)(=O)=O 224579555 BACRXCHXVMWAEB-NRFANRHFSA-N 463.575 2.519 0 40 JFAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 225001111 OZOYNQRHHUQWNX-VQTJNVASSA-N 459.612 2.948 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(c4ccc(F)cc4)CC3)C2)cc1 408556896 FFKXOUILGQZNFJ-IBGZPJMESA-N 475.586 2.974 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC(C)=O)c3)c(=O)n2[C@@H]1c1ccc(F)cc1 408785117 XWRVLCIBNDZSIP-VLOXRPPESA-N 480.517 2.863 0 40 JFAB Cn1c(CCCC(=O)NCC2(O)CCN(c3ccnc4ccncc34)CC2)nc2ccccc21 2037853959 SFGMAARINJFAIC-UHFFFAOYSA-N 458.566 2.987 0 40 JFAB O=C(COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc(C(F)(F)F)cc1 3228867 JZDADELBVMBLFI-XCVCLJGOSA-N 498.479 2.921 0 40 JFAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)N1CCN(C(=O)c2ccco2)CC1 3255919 LDOJVGUQWYJJLY-UHFFFAOYSA-N 474.546 2.999 0 40 JFAB CC(C)CCN1C(=O)c2ccc(C(=O)OCC(=O)NCc3ccc4c(c3)OCO4)cc2C1=O 3360334 HEMWXLLAKXGSSI-UHFFFAOYSA-N 452.463 2.531 0 40 JFAB CCc1cc2c(SCC(=O)N(CC)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)ncnc2s1 3408405 IKLCUSCNODDJJL-UHFFFAOYSA-N 496.618 2.879 0 40 JFAB Cc1ccc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(F)cc2)c(C)c1 6321521 IJFGZHAIIFGEFX-UHFFFAOYSA-N 481.553 2.969 0 40 JFAB COc1ccc2c(c1)N(C)/C(=c1/s/c(=c3/sc4nc5ccccc5n4c3=O)n(C)c1=O)S2 8426043 PZJQRVXPEZTVTB-ARHRGINZSA-N 480.596 2.992 0 40 JFAB Cc1ccc(Cn2cnc3c(cnn3CCNC(=O)c3ccc(Br)o3)c2=O)cc1 9016343 XRVDTUTXAWULAQ-UHFFFAOYSA-N 456.300 2.735 0 40 JFAB Cc1ccc(N(CCCC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)S(C)(=O)=O)cc1 9194765 ZQQRBXWIANBLQD-UHFFFAOYSA-N 453.586 2.576 0 40 JFAB COC(=O)c1ccc([C@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2CCO)cc1 9292326 BNYSYNYVZBEZRE-KRWDZBQOSA-N 458.264 2.880 0 40 JFAB CC(C)CN(C(=O)CN(C)[C@H]1CCCc2ccccc21)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 9514156 LTEKPAWAVGUTQU-FQEVSTJZSA-N 455.603 2.773 0 40 JFAB C[C@H](NC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(-n2ccnc2)cc1 9520061 YNNPKXRUEFYKPM-IBGZPJMESA-N 468.579 2.703 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(SCC(=O)NC3CCCC3)s2)cc1 9600001 CBYXIUPNFKVXFQ-UHFFFAOYSA-N 497.668 2.972 0 40 JFAB CN(C)S(=O)(=O)c1cccc(NC(=O)COc2ccccc2C(=O)NCc2ccccc2)c1 9877196 AIADKHXQTQRBRU-UHFFFAOYSA-N 467.547 2.884 0 40 JFAB COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc(F)ccc3OC)CC2)c(OC)c1 10303102 LRFPETIUFXRILJ-UHFFFAOYSA-N 452.504 2.891 0 40 JFAB CC(C)OCCCn1c(SCC(=O)N2C[C@H](C(N)=O)Oc3ccccc32)nc2ccccc2c1=O 11769721 WGCRKMLHMNPWRG-OAQYLSRUSA-N 496.589 2.583 0 40 JFAB C[C@@H]1C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)c(N4CCCS4(=O)=O)c3)cc21 11903955 ACAOVMUDVUVSEG-NSHDSACASA-N 455.945 2.736 0 40 JFAB CC[C@@]1(C)NC(=O)N(NC(=O)CSc2nc3ccccc3c(=O)n2-c2cccc(Cl)c2)C1=O 12765805 YXTALFCRWXRLAB-JOCHJYFZSA-N 485.953 2.883 0 40 JFAB C[C@@H](NC(=O)[C@@H](C)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccc(F)cc1 12794683 YCEPPQLCGUDLGB-IAGOWNOFSA-N 451.539 2.927 0 40 JFAB O=C(C1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCN(C/C=C/c2ccccc2)CC1 13056102 XVRVUWDFRICOIA-JXMROGBWSA-N 453.608 2.945 0 40 JFAB C[C@@H]1CCC[C@@H](NC(=O)CN2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)[C@@H]1C 13056467 MENMKRTZHATYND-GPMSIDNRSA-N 461.550 2.953 0 40 JFAB Cc1noc(C)c1CSCC(=O)O[C@@H](C)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O 13132044 YEXMAMCVRWFCJQ-INIZCTEOSA-N 458.540 2.893 0 40 JFAB O=C1c2ccccc2C(=O)N1CCCSC(=S)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 13572534 XKPXXCXSCLBSFY-CVEARBPZSA-N 453.589 2.972 0 40 JFAB NS(=O)(=O)c1ccc(CCNC(=O)CCn2ccc3ccc(Br)cc32)cc1 13689733 BPERWDKVRBJSMU-UHFFFAOYSA-N 450.358 2.800 0 40 JFAB CCOc1ccc(NC(=O)CNC(=O)c2ccccc2F)cc1S(=O)(=O)N(CC)CC 14200390 YHPJEAPMNNKAFU-UHFFFAOYSA-N 451.520 2.623 0 40 JFAB C[C@@H](OC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)C(=O)Nc1ccc(C(N)=O)cc1 14200827 VEUBAONURPZHOR-MRXNPFEDSA-N 473.551 2.534 0 40 JFAB COc1ccc(C(=O)OCc2cc(=O)n3ccccc3n2)cc1S(=O)(=O)N[C@H]1CCCC[C@@H]1C 15754496 CLHMIYDWMCUBSY-LPHOPBHVSA-N 485.562 2.917 0 40 JFAB COC(=O)c1c(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@]4(C(=O)Nc5c(C)cccc54)[C@@H]3C2=O)sc(C)c1C 16033690 ORYPYSWFPIWMNC-QILYDZGSSA-N 479.558 2.891 0 40 JFAB COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1ccc(S(N)(=O)=O)cc1 16269670 RWTWXDDDDDCRLM-UHFFFAOYSA-N 458.359 2.540 0 40 JFAB COc1ccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1S(=O)(=O)NC(C)C 16575474 SLTLEBKUAUKQIC-JXMROGBWSA-N 457.596 2.853 0 40 JFAB CCCCOC(=O)c1ccc(N2C(=O)C[C@@H](N3CCN(CCc4ccncc4)CC3)C2=O)cc1 19890187 QXLOZGILOTYJGE-HSZRJFAPSA-N 464.566 2.531 0 40 JFAB CS(=O)(=O)N1C[C@@H](C(=O)Nc2ccccc2C(=O)NCc2ccccc2)Oc2ccccc21 20108071 RFIURQNZVFCYRX-QFIPXVFZSA-N 465.531 2.782 0 40 JFAB CCOC(=O)[C@H]1C(=O)N(CCOC)c2nc3ccccc3n2[C@@H]1c1cccc(OC)c1OC 20802439 URBMYRSNFSLSQT-WOJBJXKFSA-N 453.495 2.815 0 40 JFAB Cn1c(=O)c2ccccc2n2c(CN3C(=O)NC(c4ccccc4)(c4ccccc4)C3=O)nnc12 21986498 MQQMDDASBIKTML-UHFFFAOYSA-N 464.485 2.577 0 40 JFAB CCOC(=O)c1c(NC(=O)CN2CCN(CC(=O)N3CCCCC3)CC2)sc2c1CC[C@H](C)C2 22789366 DTDMAEXJVBCQDM-SFHVURJKSA-N 490.670 2.618 0 40 JFAB O=C([C@@H]1COc2ccccc2O1)N1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1 23078424 YEXSDAHYMXGDBP-SFHVURJKSA-N 457.335 2.666 0 40 JFAB Cc1noc(C)c1COc1cccc(C(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)c1 23845768 QGHMIBIVUSBVIA-UHFFFAOYSA-N 479.562 2.898 0 40 JFAB Cc1ccc([C@@H](CN2CCOCC2)NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 23866329 HARRWIOSNFWCSD-HSZRJFAPSA-N 457.596 2.583 0 40 JFAB CCn1c(CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)nc2cc(S(=O)(=O)N(C)C)ccc21 23956995 HPSVZFXVGFRXPL-UHFFFAOYSA-N 482.610 2.787 0 40 JFAB C[C@@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)OCc1cc(=O)n2ccsc2n1 32670145 CCOPSXVSTCKSSL-SECBINFHSA-N 495.888 2.838 0 40 JFAB Cc1ccc(S(=O)(=O)c2cc(C(=O)c3ccccc3)n3c(=O)/c(=C/N(C)C)sc23)cc1 32709446 XRTHRRYDOJNQRY-RGEXLXHISA-N 452.557 2.752 0 40 JFAB COC(=O)c1csc(S(=O)(=O)N2CCN(C(=O)[C@@H](C)Oc3ccc(Cl)cc3C)CC2)c1 32788968 TWOYWTHGUXHBRP-CQSZACIVSA-N 486.999 2.797 0 40 JFAB Cc1ccccc1-c1nn2c(=O)cc(N3CCN(S(=O)(=O)Cc4ccccc4)CC3)nc2s1 32996229 VRTHLUXCOASHHT-UHFFFAOYSA-N 481.603 2.778 0 40 JFAB Cc1ccn2c(=O)cc(COc3cccc(NC(=O)CN4C(=O)c5ccccc5C4=O)c3)nc2c1 33268632 MXEQZNQRTPZAQI-UHFFFAOYSA-N 468.469 2.817 0 40 JFAB O=C(CN1CCN(C(=O)c2cccs2)CC1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl 35392597 WUOPPCKUIFGVAR-UHFFFAOYSA-N 497.042 2.583 0 40 JFAB Cc1cccc(NC(=O)[C@@H]2CCCN(C(=O)c3ccc4c(c3)C[C@@H](C)N4S(C)(=O)=O)C2)n1 40146998 MFGJMFZTRGUBCE-SJLPKXTDSA-N 456.568 2.592 0 40 JFAB COc1cc(NC(=O)Cn2c(=O)n(-c3ccccc3OC)c(=O)c3sccc32)cc(OC)c1 57490799 CEYJNMNQNJVBLA-UHFFFAOYSA-N 467.503 2.878 0 40 JFAB O=C(Nc1ccc([C@@H](O)[C@H]2COCC(=O)N2Cc2ccccn2)cc1)c1ccnc(Cl)c1 67896749 VBVXNJPZDIPLFG-DENIHFKCSA-N 452.898 2.843 0 40 JFAB biogenic,in-vitro CN1CCN(c2ccc3c(-c4ncc(C(=O)N5CCC(N(C)C)CC5)s4)noc3c2)CC1 96154592 FTJAJPLZXKEGKN-UHFFFAOYSA-N 454.600 2.869 0 40 JFAB Cc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)OCC(=O)N[C@H]5CCS(=O)(=O)C5)(C4)C2)C3)cc1C 107546102 YONNPTVQTCDHRZ-GQSQKFAFSA-N 459.608 2.988 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C 222998499 KOAITILNBQCOGF-QFIPXVFZSA-N 488.654 2.778 0 40 JFAB COC(=O)c1ccccc1-n1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1CCN1CCOCC1 223165287 ITUGTMKNLXJXJG-RPWUZVMVSA-N 491.617 2.964 0 40 JFAB CCc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](CC)C(=O)NC)S(C)(=O)=O 223210170 GTTSAHHXOZLZFX-FQEVSTJZSA-N 463.575 2.708 0 40 JFAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 223441035 OYTKHFAKZWTPHY-GOSISDBHSA-N 493.601 2.934 0 40 JFAB COc1ccc(S(=O)(=O)N(C)CC(=O)N[C@H](C)COc2ccc(C)c(C)c2)cc1OC 260813193 QKPXHDIEFWXOIK-QGZVFWFLSA-N 450.557 2.525 0 40 JFAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 261009221 TWGBLJQPFLRTCH-PMACEKPBSA-N 489.638 2.956 0 40 JFAB Cc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NC[C@@H]4CCCO4)CC3=O)cc2)cc1 408614545 DNBYFEHWVLELLM-AVRDEDQJSA-N 451.523 2.661 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 408629656 FSJMUFXVEXPIMY-UHFFFAOYSA-N 474.894 2.688 0 40 JFAB COc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(Cl)c(Cl)c3)C2)cc1 408652659 GLLMBKJMLPFOOL-ZDUSSCGKSA-N 480.304 2.677 0 40 JFAB COc1ccccc1NC(=O)CN1C(=O)S/C(=C/c2ccc3c(c2)n(C)c(=O)n3C)C1=O 409361474 CHGUZMUKCWVLTA-WOJGMQOQSA-N 452.492 2.561 0 40 JFAB COc1cc([C@H](CC(=O)NC[C@@H](c2ccco2)N(C)C)c2oc(C)cc(=O)c2O)ccc1O 524731926 PLQVGMFAELUSGA-IRXDYDNUSA-N 456.495 2.902 0 40 JFAB biogenic O=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)NCc1nc(-c2c(F)cccc2Cl)no1 524735629 OOZBEJBEMUJPSS-HNNXBMFYSA-N 457.849 2.676 0 40 JFAB CC(=O)N1CCN(Cc2ccc(OCCn3ccnc3C)cc2)C[C@@](O)(COc2ccc(F)cc2)C1 585272295 HNEZRSCCEQNTHP-MHZLTWQESA-N 496.583 2.884 0 40 JFAB CC(=O)N1CCN(Cc2cccc(OCCN3CCCC3)c2)C[C@](O)(COc2ccc(C)cc2)C1 2037940847 SJDMZTANWGPOOS-MUUNZHRXSA-N 481.637 2.944 0 40 JFAB O=C1C[C@H](N2CCN(S(=O)(=O)c3ccccc3F)CC2)C(=O)N1c1cccc2ccccc12 2629377 CNQDGEPODNZHSZ-NRFANRHFSA-N 467.522 2.617 0 40 JFAB COc1ccc(/C=C/C(=O)OCC(=O)c2c(C)[nH]c3ccccc23)cc1S(=O)(=O)N1CCOCC1 3304065 YABMMWFMBLJPFF-CSKARUKUSA-N 498.557 2.945 0 40 JFAB CS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)OCC(=O)c1ccc(Br)s1 3441688 HCCYLQMHDSVFJS-CYBMUJFWSA-N 458.355 2.623 0 40 JFAB C[C@H](NC(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccc(S(N)(=O)=O)cc1 4594680 AHLBCPKNVXITFV-HNNXBMFYSA-N 459.549 2.626 0 40 JFAB CCOc1ccc2[nH]c(=O)c(CN(CCN3CCCC3)C(=S)NC[C@H]3CCCO3)cc2c1 6196627 FVXIAYNOOUMPMD-OAQYLSRUSA-N 458.628 2.878 0 40 JFAB CC(=O)N1CCCc2cc(S(=O)(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)ccc21 8725731 NPBKJLOVWALZOA-UHFFFAOYSA-N 463.581 2.571 0 40 JFAB CC1CCC2(CC1)NC(=O)N(NC(=O)c1ccc(S(=O)(=O)N(C)c3ccccc3)cc1)C2=O 8895195 BYJJIVNKINLWDK-UHFFFAOYSA-N 470.551 2.657 0 40 JFAB CC[C@@]1(c2ccc(OC)cc2)NC(=O)N([C@@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)C1=O 9209020 FWBIFXYUNAWETN-GKVSMKOHSA-N 466.538 2.716 0 40 JFAB Cc1ccc(N2C(=O)C[C@@H](N3CCN(S(=O)(=O)c4c(C)cc(C)cc4C)CC3)C2=O)cc1 9413303 JHOFYCOMABSRES-OAQYLSRUSA-N 455.580 2.559 0 40 JFAB Cc1ccc(Nc2nnc(SCC(=O)Nc3cc(C(N)=O)cc(C(N)=O)c3)s2)cc1C 9491563 GHILJMCIDYZJAU-UHFFFAOYSA-N 456.553 2.827 0 40 JFAB CS(=O)(=O)c1ccccc1-c1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)o1 9707600 UCRFMNFFJOOGDF-UHFFFAOYSA-N 490.563 2.567 0 40 JFAB Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)oc2S(=O)(=O)CC(=O)N2CCCC2)cc1 10022944 BJGBPWYMJDAUBU-UHFFFAOYSA-N 474.560 2.879 0 40 JFAB C[C@H](C(=O)NC(C)(C)C)N(C(=O)C[S@](=O)CC(=O)Nc1ccc(F)cc1)C1CCCCC1 12708676 AGGASFJSLBCQIJ-FTDQSSOUSA-N 467.607 2.977 0 40 JFAB C[C@@H](Oc1ccccc1C(=O)NCc1ccccc1)C(=O)N1CCN(C(=O)c2ccco2)CC1 12803837 CFHWIAPBXHFDGP-LJQANCHMSA-N 461.518 2.962 0 40 JFAB NC(=O)N[C@H](CC(=O)OCC(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2)c1ccc(Cl)cc1 13027230 FHXYHDSXGDVJEI-MRJKMQNQSA-N 476.961 2.777 0 40 JFAB CCOC(=O)CN(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCCC1)c1ccc(C)cc1 13507891 WDXPLJAFQCPLJF-DEOSSOPVSA-N 483.565 2.900 0 40 JFAB O=C(CCN1C(=O)c2ccccc2C1=O)Nc1ccc(I)c(C(=O)O)c1 13957564 OPCFDWKKBJZXAP-UHFFFAOYSA-N 464.215 2.614 0 40 JFAB C[C@@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)n1c(=O)oc2ccccc21 14109584 NRZMJZUCRKUVMS-AWEZNQCLSA-N 483.468 2.707 0 40 JFAB C[C@@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)Nc2ccc(S(C)(=O)=O)cc2)C1=O 14163545 HQZGFULZJOJWJV-QHCPKHFHSA-N 451.504 2.649 0 40 JFAB CCOc1ccc(-c2nnc(CN3CCCN(S(=O)(=O)c4c(C)noc4C)CC3)o2)cc1 14183644 FFDAFCDFVFUNET-UHFFFAOYSA-N 461.544 2.637 0 40 JFAB Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2)cc1 14229238 FIFJMVPLDVQVSG-IBGZPJMESA-N 453.511 2.721 0 40 JFAB CCOc1ccc(OCC)c(S(=O)(=O)N2CCN(c3nc(C)cc(N4CCCC4)n3)CC2)c1 17307245 JVQANIGHBYPXGQ-UHFFFAOYSA-N 475.615 2.694 0 40 JFAB Cc1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)S(C)(=O)=O)c1C 20491633 ZHLIPXDEPROHQC-UHFFFAOYSA-N 488.591 2.904 0 40 JFAB CCCCn1c(S[C@@H](C)C(=O)NC(N)=O)nc2cc(S(=O)(=O)N(CC)CC)ccc21 20895925 HCCRPMWLYGNHRG-ZDUSSCGKSA-N 455.606 2.542 0 40 JFAB CCOC(=O)C1CCN(C(=O)COc2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)CC1 22233681 AMMNPHAAEYMMIM-UHFFFAOYSA-N 492.569 2.972 0 40 JFAB COCCNS(=O)(=O)c1ccc(C(=O)N[C@H](c2ccc(Cl)cc2)c2nccn2C)cc1 22749963 YKOBLQNQVJOSDN-LJQANCHMSA-N 462.959 2.518 0 40 JFAB CCN(CC)C(=O)c1ccc(NC(=O)CNc2cc(S(=O)(=O)NC3CC3)ccc2OC)cc1 23057906 PXUIKUJAHQJRPE-UHFFFAOYSA-N 474.583 2.669 0 40 JFAB COc1ccc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)cc1S(=O)(=O)N(C)C 23228949 XFAJJBXMCJJHTB-UHFFFAOYSA-N 470.551 2.634 0 40 JFAB O=S(=O)(c1ccc(CNCc2ccccc2OCc2ccccn2)cc1)N1CCOCC1 25311691 NQJPSYCXTSLLKC-UHFFFAOYSA-N 453.564 2.971 0 40 JFAB O=C(CCc1c(-c2ccc(F)cc2)[nH]c2ccccc12)N1CCN(CC(=O)N2CCOCC2)CC1 35308031 GSDVWEJBXVWZER-UHFFFAOYSA-N 478.568 2.910 0 40 JFAB O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)Nc1ccc(CN2CCCC2)cc1 36386065 NLYRQXSRDITENY-UHFFFAOYSA-N 483.059 2.942 0 40 JFAB C[C@H](CCc1ccccc1)NC(=O)Cn1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O 40478000 NQRUOJLBTFFNQF-MRXNPFEDSA-N 450.930 2.827 0 40 JFAB CS(=O)(=O)c1cccc(S(=O)(=O)NC[C@@H](c2c(F)cccc2Cl)N2CCCC2)c1 48331707 JDQWZQPQWXIGDV-SFHVURJKSA-N 460.980 2.998 0 40 JFAB CCn1c(=O)n(CC(=O)N(CCO)Cc2cc(Br)ccc2F)c2ccccc21 58224605 RKIDVYFAWLNSAR-UHFFFAOYSA-N 450.308 2.746 0 40 JFAB Cc1ccnc2nc(C(=O)Nc3ccc(S(=O)(=O)N[C@@H](C)[C@@H]4C[C@H]5CC[C@H]4C5)cc3)nn12 104894504 ZEHKJVUNCRHZCA-FPXQBCRKSA-N 454.556 2.788 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 222604626 XCWTVPKNMFOJDX-HNNXBMFYSA-N 469.966 2.717 0 40 JFAB Cc1cccc(CN(C(=O)CCN2C(=O)c3ccccc3S2(=O)=O)[C@@H](C)C(=O)NCC(C)C)c1 224169283 MJQYKQYZACZCEX-IBGZPJMESA-N 485.606 2.719 0 40 JFAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCCN1CCc2ccccc2C1 224801006 ASKPCXOAJPBFAJ-HSZRJFAPSA-N 459.612 2.804 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 224839108 SGWIOQDWHUOYPM-AHRSYUTCSA-N 459.974 2.925 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)NS(=O)(=O)c1cccc(Cl)c1C 257273902 NIRNMHLBZCTVAM-UHFFFAOYSA-N 456.973 2.860 0 40 JFAB COc1ccc(N([C@H](C)C(=O)NCCOc2cc(C)cc(C)c2)S(C)(=O)=O)cc1OC 260886183 GHSGMJYGOLSWPW-QGZVFWFLSA-N 450.557 2.670 0 40 JFAB COC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3cc(Cl)ccc3OC)C2)cc1 408644148 DITWQOPLDCCCEX-CQSZACIVSA-N 460.870 2.670 0 40 JFAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)c1 409264212 PSRVLDRPAANVPC-UHFFFAOYSA-N 489.333 2.971 0 40 JFAB O=S(=O)(NCCc1ccc2c(c1)OCO2)c1ccc(S(=O)(=O)NC2CCCCC2)cc1 1325278 LDNVOBZWHQOJJW-UHFFFAOYSA-N 466.581 2.547 0 40 JFAB CSCC[C@H](C(=O)OCC(=O)N1CCc2ccccc2C1)N1C(=O)c2ccccc2C1=O 3273692 HWMKDNSIFCWJRN-HXUWFJFHSA-N 452.532 2.532 0 40 JFAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NC)n2-c2ccccc2)c1 3311731 MDUWRCAKXKAEFB-UHFFFAOYSA-N 459.597 2.803 0 40 JFAB CCOC(=O)c1c(C2CC2)csc1NC(=O)COC(=O)c1cccc(S(=O)(=O)NC)c1 3488422 OJLAWCGDJZJCKC-UHFFFAOYSA-N 466.537 2.506 0 40 JFAB CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)NCc2ccc(N3CCCC3=O)cc2)c1 8710389 KSLIAQSNVYDHSS-UHFFFAOYSA-N 470.595 2.594 0 40 JFAB Cc1cc(C)c(NC(=O)CNC(=O)CN(C)CC(=O)Nc2ccccc2Br)c(C)c1 8726512 KPDBNYLTTBKIFQ-UHFFFAOYSA-N 475.387 3.000 0 40 JFAB Cc1nc(S[C@@H](C)c2nc3ccccc3c(=O)[nH]2)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1 8750796 VIFPUVUVUSQBBB-LBPRGKRZSA-N 452.540 2.544 0 40 JFAB NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cc(I)ccc2Cl)cc1 8835500 RSGHLASDJPBFJM-UHFFFAOYSA-N 495.751 2.719 0 40 JFAB Cn1ccnc1[C@H](NC(=O)COC(=O)c1cc(I)ccc1N)c1ccccc1 9219781 PTSDNWRRXJIKLI-GOSISDBHSA-N 490.301 2.670 0 40 JFAB COc1ccc(Br)cc1C(=O)Nc1ccccc1N1CCN(S(C)(=O)=O)CC1 9289089 CCNUTWWSGSYCTP-UHFFFAOYSA-N 468.373 2.792 0 40 JFAB Cc1nnc(SCC(=O)NN2C(=O)N[C@@](C)(CCc3ccccc3)C2=O)n1-c1ccccc1 9605273 PDRCGOKYCHHYPW-QHCPKHFHSA-N 464.551 2.642 0 40 JFAB CCOC(=O)Cn1/c(=N/C(=O)c2cccc(N3C(=O)CCC3=O)c2)sc2cccc(F)c21 9809719 PIPLSRXZEUDBTL-GYHWCHFESA-N 455.467 2.800 0 40 JFAB COc1cc(-n2c(=O)c3ccccc3n(CC(=O)NCCc3ccccc3)c2=O)cc(OC)c1OC 9937363 OSBQYZLOGXOCAN-UHFFFAOYSA-N 489.528 2.537 0 40 JFAB CN(C)S(=O)(=O)c1ccc2c(c1)CCN2S(=O)(=O)Cc1ccc(Br)cc1 10543721 XCHWGASGQPLPEC-UHFFFAOYSA-N 459.387 2.592 0 40 JFAB Cn1ccnc1[C@H](NC(=O)c1ccc(CCNS(C)(=O)=O)s1)c1ccc(Cl)cc1 12559653 UMVROAIHCMYMSV-QGZVFWFLSA-N 452.989 2.746 0 40 JFAB CN(C)S(=O)(=O)c1ccc(S(=O)(=O)N(C)Cc2nc3ccccc3n2C(F)F)cc1 12580946 FPSKKUCDMLBCFF-UHFFFAOYSA-N 458.512 2.502 0 40 JFAB Cc1noc(-c2ccc(C(=O)N3CCN(S(=O)(=O)c4ccccc4Br)CC3)cc2)n1 12999367 HSXPQJMXRLNWLC-UHFFFAOYSA-N 491.367 2.954 0 40 JFAB CCOC(=O)[C@H]1CCCN(C(=O)c2ccc(NC(=O)C[C@H]3SC(N4CCCC4)=NC3=O)cc2)C1 13021873 HJZVTVHIYPWENZ-PKOBYXMFSA-N 486.594 2.524 0 40 JFAB CC[C@H](C)N(C(=O)CN1C(=O)N[C@@](C)(c2ccc(C(C)(C)C)cc2)C1=O)[C@H]1CCS(=O)(=O)C1 13074038 GCGXDDSCSZNIEQ-UXSWERMXSA-N 477.627 2.565 0 40 JFAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N[C@H]2CCN(Cc3ccccc3)C2)C1=O 14093325 HIYNDROYEUHNPI-WNCULLNHSA-N 456.546 2.998 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)NCc2ccccc2CN2CCCC2)CC1 14241134 CTGSBKUOIVLTNO-UHFFFAOYSA-N 460.600 2.604 0 40 JFAB CN(C)Cc1ccc(CNC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc1 14244049 DTGYRUVJNYXHJH-UHFFFAOYSA-N 461.492 2.738 0 40 JFAB O=C(CSc1ncnc2sccc12)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 16680217 IISWSSOWDKIISS-UHFFFAOYSA-N 474.633 2.805 0 40 JFAB COc1ccc(C(=O)CSc2nnc(Cc3cc(=O)[nH]c(=O)[nH]3)n2-c2ccc(Cl)cc2)cc1 16945119 QVPANIDZWBARNV-UHFFFAOYSA-N 483.937 2.872 0 40 JFAB COc1ccc(N(CC(=O)Nc2ccc(C(N)=O)cc2)S(=O)(=O)c2ccccc2)cc1OC 20234200 BKCRDEVGOIGGRL-UHFFFAOYSA-N 469.519 2.637 0 40 JFAB CCCCn1c(N)c(N(Cc2ccco2)C(=O)CCc2cnn(-c3ccccc3)c2)c(=O)[nH]c1=O 21675697 MDDQWNXETZKZLB-UHFFFAOYSA-N 476.537 2.864 0 40 JFAB O=C(CSc1nc2ccccc2c(=O)n1CCCN1CCOCC1)NCCc1ccccc1 21728429 FAQPPWNEEVWRKD-UHFFFAOYSA-N 466.607 2.570 0 40 JFAB NC(=O)C1CCN(C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2cc(Cl)ccc2Cl)CC1 22246385 JDRAWJRGKKSVCZ-GOSISDBHSA-N 484.405 2.607 0 40 JFAB COc1ccc(C2=NN(C(=O)CN3CCCN(CC(=O)NC(C)(C)C)CC3)[C@H](c3ccco3)C2)cc1 22782023 RMKSYIBTPGPHFL-QHCPKHFHSA-N 495.624 2.888 0 40 JFAB Cc1nc(-c2cccc(NC(=O)c3cc(S(N)(=O)=O)ccc3N3CCOCC3)c2)cs1 25181031 DCXRFLVAGDBWKZ-UHFFFAOYSA-N 458.565 2.855 0 40 JFAB O=C(COc1ccc(Br)cc1)N1CCC(NS(=O)(=O)c2ccccc2)CC1 25893760 YLVXFXPUVQZAEI-UHFFFAOYSA-N 453.358 2.797 0 40 JFAB COc1ccc(S(=O)(=O)NCCC(=O)O[C@H](C)c2nc3sc(C)c(C)c3c(=O)[nH]2)cc1 32947107 KDSRNSDMFBMSGA-GFCCVEGCSA-N 465.553 2.583 0 40 JFAB C[C@]12CCC(=O)N1[C@H](C(=O)NCCN1C(=O)S/C(=C\c3ccccc3Cl)C1=O)CS2 32990987 XZZGSDICZHXPAY-RKEZVRGASA-N 465.984 2.947 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(Br)cc3)CC2)cc1 36542300 GBCOGQTYEHFWHA-UHFFFAOYSA-N 452.374 2.703 0 40 JFAB Cc1nc2n(c(=O)c1C)CN(CCCN1CCOCC1)CN2c1cccc(C(F)(F)F)c1 38830032 UXFNSIVRLFUZAV-UHFFFAOYSA-N 451.493 2.970 0 40 JFAB CCOC(=O)[C@@H]1CCCN(c2nc3ncc4c(c3c(=O)[nH]2)C[C@@H](c2ccccc2O)CC4=O)C1 40372947 MZLFONIAUDBZBN-HUUCEWRRSA-N 462.506 2.716 0 40 JFAB COc1ccc(Cn2nnnc2[C@H](c2cc3cc(C)c(C)cc3[nH]c2=O)N2CCC(O)CC2)cc1 57589930 YIVGQPDERKMNGF-DEOSSOPVSA-N 474.565 2.734 0 40 JFAB Cc1c(N(Cc2ccc(C(N)=O)cc2)Cc2ccc(C(N)=O)cc2)c(=O)n(-c2ccccc2)n1C 58368574 TZHLSZOROFVMOR-UHFFFAOYSA-N 469.545 2.889 0 40 JFAB CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1 108936365 ZPBVMYRKUNMFOZ-LJQANCHMSA-N 485.566 2.509 0 40 JFAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 222868393 XDQNBNJYNBPLOK-NRFANRHFSA-N 493.601 2.932 0 40 JFAB COc1ccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)[C@@H](C)C(=O)NC(C)(C)C)cc1 223084499 YJOFKSWSDPBXKE-IBGZPJMESA-N 489.638 2.956 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 224025712 JHPLDVDLMHDKBF-IBGZPJMESA-N 475.611 2.631 0 40 JFAB CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 224064283 CWHKXAZOVSIVDY-FQEVSTJZSA-N 459.612 2.665 0 40 JFAB COc1cccc([C@@H](CC(=O)O)NC(=S)Nc2cc(S(=O)(=O)N3CCCC3)ccc2OC)c1 225230561 MEBCUXBMXCEEJO-GOSISDBHSA-N 493.607 2.991 0 40 JFAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225689336 DJMRTFIZXUMDPS-YSIASYRMSA-N 457.546 2.656 0 40 JFAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1 260939146 QKRNSLQWGXZAQB-FOIQADDNSA-N 468.597 2.521 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3cc(C(=O)O)ccc3C)c(=O)n2[C@@H]1c1cccs1 408873226 OXQSPJKVRGKDDS-DPWKNNTCSA-N 483.571 2.888 0 40 JFAB CCOc1ccc(N([C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)S(C)(=O)=O)cc1 409319742 LFAFFWBZVQGROA-QGZVFWFLSA-N 495.623 2.663 0 40 JFAB O=C1CCCN1CCCOc1cccc(CN2CCOC[C@@](O)(COc3ccc(F)cc3)C2)c1 585272294 MCLIBMFRWOQIDA-AREMUKBSSA-N 472.557 2.859 0 40 JFAB Cc1cc(C)n(CCOc2ccc(CN(C)C[C@]3(O)CCN(c4cc(N(C)C)ncn4)C3)cc2)n1 2037921682 MGJYNJRJVDJQFT-AREMUKBSSA-N 479.629 2.508 0 40 JFAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(=O)OC)cc3)c(=O)n2[C@@H]1c1ccc(SC)cc1 1467094 PUJIJOWBYWBBQD-CNSVBDKNSA-N 494.594 2.917 0 40 JFAB O=C(CCCn1c(=O)[nH]c2ccc(Br)cc2c1=O)N1CCN(c2ccccc2)CC1 2461737 HUTZINODCCRWBP-UHFFFAOYSA-N 471.355 2.581 0 40 JFAB C[C@]1(c2cccc(Br)c2)NC(=O)N(CC(=O)Nc2sc3c(c2C(N)=O)CCC3)C1=O 3378022 MAPMKXDXMZFJKZ-HXUWFJFHSA-N 491.367 2.504 0 40 JFAB COCCNC(=S)N(Cc1ccc2c(c1)OCO2)Cc1cc2ccc(OC)cc2[nH]c1=O 6239049 LOHSOMNIFVQYPG-UHFFFAOYSA-N 455.536 2.789 0 40 JFAB C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)CSc2nnc(-c3ccncc3)n2C2CC2)C1=O 8749081 FQBVJOVLMSFGEV-DEOSSOPVSA-N 491.577 2.742 0 40 JFAB CCOC(=O)CSc1nnc(CNC(=O)c2ccc(OC)cc2)n1-c1ccccc1OC 9390824 QQOAGYPABCULPD-UHFFFAOYSA-N 456.524 2.870 0 40 JFAB O=C(NCc1nnc2ccccn12)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)cc1 9586320 JVADVLGJODFAMB-UHFFFAOYSA-N 473.917 2.930 0 40 JFAB C[C@H]1CN(C(=S)NCc2ccc3c(c2)OCO3)CCN1C(=S)NCc1ccc2c(c1)OCO2 9630423 GYLXIJBCEWGQPE-HNNXBMFYSA-N 486.619 2.599 0 40 JFAB CC(CNC(=O)c1cc(S(N)(=O)=O)ccc1N1CCOCC1)(c1ccccc1)c1ccccc1 9885614 ZYGIZUQSQUJDOO-UHFFFAOYSA-N 479.602 2.907 0 40 JFAB COC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc(F)ccc3OC)CC2)cc1 10303164 MWNVSKSQLHASPB-UHFFFAOYSA-N 450.488 2.660 0 40 JFAB O=C(NCCn1ncc2c(N3CCN(c4ccc(F)cc4)CC3)ncnc21)c1ccccc1F 11665949 DLBFAHFWRUQART-UHFFFAOYSA-N 463.492 2.861 0 40 JFAB O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN=C1SCc1ccccc1F 11757749 RWCDTMSURYJKGK-UHFFFAOYSA-N 463.556 2.592 0 40 JFAB COc1cc(C(=O)NCCNC(=O)c2nc(-c3ccc(C(F)(F)F)cc3)no2)cc(OC)c1OC 12418551 FGBJBTWOZUSTOS-UHFFFAOYSA-N 494.426 2.941 0 40 JFAB Cc1ccc2c(N(CC(=O)NCc3ccc(F)cc3)C(=O)c3snc(C(N)=O)c3N)cccc2n1 12467084 QEVGLPIKGOJWGN-UHFFFAOYSA-N 492.536 2.783 0 40 JFAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)/N=c3\ccccn3Cc3ccc(C)cc3)C2=O)cc1 12743363 XEEJCKSXMUALFE-NRILKJAUSA-N 458.518 2.748 0 40 JFAB CCc1sc(C(=O)NCC(=O)N2CCN(Cc3nc(-c4cccs4)no3)CC2)cc1C 12908344 FQAVOFRLZXITAZ-UHFFFAOYSA-N 459.597 2.805 0 40 JFAB COCCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NCCC(C)C)c1ccc(OC)c(OC)c1 13030533 CKFJJWOBEJLNLF-RUZDIDTESA-N 497.596 2.827 0 40 JFAB Cc1ccc(-n2nnn(CN3CCN(S(=O)(=O)c4ccccc4F)CC3)c2=S)c(C)c1 13070760 NTTVLVFZRRXUMN-UHFFFAOYSA-N 462.576 2.518 0 40 JFAB CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(CN3C(=O)N[C@@]4(CCc5ccccc54)C3=O)CC2)cc1 13098085 SXCDTPRKJOPRDW-NIYFSFCBSA-N 496.633 2.857 0 40 JFAB CCOC(=O)c1c(C)[nH]c(C(=O)O[C@@H](C)C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)c1C 13108918 VLHQMQKKJCDNGZ-HNNXBMFYSA-N 479.555 2.551 0 40 JFAB CC(C)[C@@H](C(=O)NC[C@H]1CCCO1)N(C(=O)CNS(=O)(=O)c1ccc(F)cc1)C1CCCCC1 13503073 FRLLCMXJIVHAGL-OFNKIYASSA-N 497.633 2.585 0 40 JFAB CC[C@H](C(=O)NCc1ccco1)N(Cc1ccccc1)C(=O)CNS(=O)(=O)c1ccccc1 13503338 NIYQTSMBDBFMAJ-JOCHJYFZSA-N 469.563 2.682 0 40 JFAB CN1CCC(N(C)S(=O)(=O)c2ccc(NC(=O)c3cccc(N4CCCC4=O)c3)cc2)CC1 14093156 WPIKFKUBRNMTPY-UHFFFAOYSA-N 470.595 2.780 0 40 JFAB O=C(c1cccnc1N1CCCC1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 14228553 JQRLUJDEPQYUJH-UHFFFAOYSA-N 464.957 2.844 0 40 JFAB CCOc1ccc(S(=O)(=O)NCCC(=O)NC[C@H](c2ccccc2OC)N2CCCC2)cc1 15933647 CQKOQFRQZQEMNE-JOCHJYFZSA-N 475.611 2.716 0 40 JFAB CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCCC[C@H]2C(N)=O)c1 16680190 JWCCHNXQUDYCGE-SFHVURJKSA-N 453.923 2.784 0 40 JFAB COc1ccc(N2CCn3c(SCC(=O)N4CCN(c5ccccc5)CC4)nnc32)cc1 16953965 WRMLYVKSLGNGQP-UHFFFAOYSA-N 450.568 2.879 0 40 JFAB Nc1nc(N2CCOCC2)nc2c1[C@@H](C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)CC(=O)N2 19974082 VVJITEIVIIYPTC-JTQLQIEISA-N 470.839 2.632 0 40 JFAB CCCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C 20245353 SRYHVVYYZYGBGZ-UHFFFAOYSA-N 450.536 2.607 0 40 JFAB COC(CNc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3)OC 20394607 MDNCQWYXZUVEGS-UHFFFAOYSA-N 459.572 2.958 0 40 JFAB COc1ccc(C(=O)Nc2nnc(S(=O)(=O)N3c4ccccc4C[C@@H]3C)s2)cc1OC 20486304 WITMWQRBKHQDRB-LBPRGKRZSA-N 460.537 2.948 0 40 JFAB C[C@@H](c1nc(N2CCOCC2)c2ccccc2n1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 22053235 WXQRIOOJBFHCLE-SFHVURJKSA-N 485.585 2.673 0 40 JFAB O=C1N[C@](Cc2ccccc2)(c2ccccc2)C(=O)N1CN1CCN(Cc2ccncc2)CC1 22921911 LKAHXGBDSODHQA-HHHXNRCGSA-N 455.562 2.847 0 40 JFAB CCOC(=O)c1cnc(SCC2=C(C(=O)OC)[C@H](c3ccccc3)NC(=O)N2C2CC2)nc1N 25460339 ZMISQYAEFSXAFD-SFHVURJKSA-N 483.550 2.684 0 40 JFAB Cc1nn(Cc2ccc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)o2)c(C)c1Br 28226468 NXLGRHDOVQIMLO-UHFFFAOYSA-N 453.318 2.803 0 40 JFAB O=C(NCc1ccccc1)NC1(C(=O)NCc2ccccc2CN2CCOCC2)CCCC1 40050893 JXOHNJLVZOYNHR-UHFFFAOYSA-N 450.583 2.947 0 40 JFAB Cc1ccccc1CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2Cl)CC1 56952737 AVSMQJJYRZDFFU-UHFFFAOYSA-N 478.984 2.756 0 40 JFAB CCOc1cc([C@H]2NC(=O)NC(CN3CCC(N4CCCCC4)CC3)=C2C(=O)OC)ccc1O 67285623 AMLWQABIBUYFQP-HSZRJFAPSA-N 472.586 2.522 0 40 JFAB CCC(C)(C)n1nnnc1CN(CCCN1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O 95549335 HELXNQMOBLXBEP-UHFFFAOYSA-N 467.618 2.693 0 40 JFAB COC(=O)[C@@]1(CCSC)N[C@@H](c2ccc(OC)cc2OC)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 100421472 OZRQGFYSBQVKDI-UKDJSQQHSA-N 484.574 2.819 0 40 JFAB O=C(O)CCCCCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@H]1[C@H]3Sc2[nH]c(=O)sc2[C@H]1c1cccnc1 100922306 VODJFQRTEAQHSN-XDTKVKNJSA-N 499.614 2.950 0 40 JFAB COc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3CC(=O)Nc3c(C)cc(C)cc3C)C2=O)cc1OC 101169979 DLRLJOYQLCQUEJ-RTWAWAEBSA-N 451.483 2.561 0 40 JFAB CCOC(=O)C1=C(CN2CCC[C@H](C(=O)OCC)C2)NC(=O)N[C@@H]1c1ccc(SC)cc1 106615610 GDXOKXWETWXHOQ-OXJNMPFZSA-N 461.584 2.855 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 223184463 XIKXYYICTUKAIC-FQEVSTJZSA-N 466.003 2.822 0 40 JFAB COc1ccc(CCNS(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)cc1OC 224252154 WYLQEUKFYRLQLA-UHFFFAOYSA-N 462.553 2.637 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCc1nc(-c2cccs2)no1 224610599 OUJZCNWJCXQLIG-UHFFFAOYSA-N 476.580 2.840 0 40 JFAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 224661750 YBHVHYQFBHNZSY-OAHLLOKOSA-N 485.528 2.812 0 40 JFAB CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 225463535 AUSFABDHQVOIRC-INIZCTEOSA-N 496.427 2.541 0 40 JFAB Cc1cnc(NC(=O)CN2CCN(Cc3ccccc3)C[C@@H](Cc3cc(N(C)C)ncn3)C2)s1 257278848 ODWQHFRLOCMXJV-OAQYLSRUSA-N 479.654 2.923 0 40 JFAB COCCCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cccc(Cl)c3)cc2)C1 408615104 LUYKSNCKMFDUFV-INIZCTEOSA-N 459.930 2.863 0 40 JFAB Cn1c(=O)n(C)c2cc(NC(=O)CN(c3ccc(Cl)c(C(F)(F)F)c3)S(C)(=O)=O)ccc21 408619858 NZVJIQBPCNHMQK-UHFFFAOYSA-N 490.891 2.954 0 40 JFAB Cc1ccc(CN(CC(=O)NCCN2CCOCC2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 408625189 VUXXJOFDYQTNSE-UHFFFAOYSA-N 473.639 2.560 0 40 JFAB COc1ccc(-c2nnc(CN(C)C(=O)CCCN3C(=O)c4ccccc4C3=O)o2)cc1OC 408713994 FXLFFOIRKIEGJR-UHFFFAOYSA-N 464.478 2.789 0 40 JFAB CSCC[C@@H](C(=O)N1CCC(NC(=O)c2ccsc2)CC1)N1C(=O)c2ccccc2C1=O 511571630 BYVMWYOVBSGQRN-IBGZPJMESA-N 471.604 2.887 0 40 JFAB O=C1N[C@@H](CC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@H]45)[C@H]32)C(=O)N1CCc1ccccc1 524730899 BHORTAWNBDQEHD-LSHRBJLDSA-N 476.621 2.961 0 40 JFAB biogenic O=C(c1ccc(C(F)(F)F)cc1)N1CC2(C1)CN(C(=O)c1ccccc1F)C[C@@H]1COCCN12 604381927 VRHRMMPNDAMMFZ-GOSISDBHSA-N 477.458 2.896 0 40 JFAB biogenic,in-vitro CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)C1CCN(C(=O)Nc2ccccc2)CC1 8727152 DWEZQMSQPFPKGB-UHFFFAOYSA-N 479.581 2.864 0 40 JFAB COc1ccc2cc([C@@]3(C)NC(=O)N(CC(=O)NC(=O)Nc4ccc5c(c4)OCO5)C3=O)ccc2c1 9112514 WCDPQDYNJCWEHB-RUZDIDTESA-N 490.472 2.692 0 40 JFAB Cc1cc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3c4ccccc4C[C@@H]3C)c2)no1 9128329 NUOMUYJZKDMCIJ-AWEZNQCLSA-N 455.492 2.918 0 40 JFAB Cc1ccc(N(CCCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)S(C)(=O)=O)cc1 9194700 CGVJSOOBDNJUGV-UHFFFAOYSA-N 456.568 2.978 0 40 JFAB O=C(Nc1cc(Cl)ccc1-n1cncn1)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 9244671 ZKYZMKFCENIOES-UHFFFAOYSA-N 470.942 2.720 0 40 JFAB COc1ccc(CNC(=O)Cn2ccn3nc(-c4ccc(OC)c(OC)c4)cc3c2=O)cc1OC 9327551 RGMYEECWHPJGEY-UHFFFAOYSA-N 478.505 2.514 0 40 JFAB O=C(/C=C/c1cn(Cc2ccccc2)nn1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 9549999 ZHVDYHFFHXGJNI-ACCUITESSA-N 491.617 2.752 0 40 JFAB COc1ccc(/C=C/C(=O)OCc2nnc(-c3ccccc3)o2)cc1S(=O)(=O)N1CCOCC1 9562528 KWSPVHQTJAJYFY-CSKARUKUSA-N 485.518 2.523 0 40 JFAB CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)/C=C/c1cc(Cl)c(OC)c(OC)c1)n2C 9669653 XOVHPUUTKRDCKD-BQYQJAHWSA-N 476.917 2.651 0 40 JFAB COCCn1cnc2c1c(=O)n(CC(=O)c1c(C)[nH]c3ccccc13)c(=O)n2Cc1ccccc1 9716562 ILBZNDMDZOVGRH-UHFFFAOYSA-N 471.517 2.727 0 40 JFAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N(C2CCCC2)[C@H]2CCS(=O)(=O)C2)C1=O 9948791 GVESYPGXZJBTJV-OFVILXPXSA-N 483.590 2.565 0 40 JFAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cc(C)no3)ccc2N2CCOCC2)cc1 9963429 REKXYQWWKHSSAZ-UHFFFAOYSA-N 472.523 2.881 0 40 JFAB Cc1ccc(CNC(=O)CSC(Nc2ccccc2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9974387 IOQUXLHQWCNCOZ-UHFFFAOYSA-N 452.536 2.719 0 40 JFAB CCOC(=O)C1=C(COC(=O)c2cc(OC)c(OC)cc2OC)NC(=O)N[C@H]1c1cccs1 10213124 SMGCTRZNRQULGL-IBGZPJMESA-N 476.507 2.802 0 40 JFAB COC(=O)c1ccc(NC(=O)COC(=O)[C@H](CC(C)C)N2C(=O)c3ccccc3C2=O)cc1 10860698 GFMXOMXSUNDGBX-IBGZPJMESA-N 452.463 2.666 0 40 JFAB Cc1ccc(C(=O)N2CCN(C(=O)c3cn(C)cc4c(=O)n(-c5ccccc5)nc3-4)CC2)cc1 11666171 QFEJFJAFGFGAFH-UHFFFAOYSA-N 455.518 2.582 0 40 JFAB O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)OCC(=O)c1ccc(Br)cc1 12618519 CFKPPKAMZLWJEY-UHFFFAOYSA-N 496.379 2.829 0 40 JFAB COc1ccc(OCCN2CCN(C(=O)C(=O)c3c(C)nn(-c4ccccc4)c3C)CC2)cc1 12776181 UFLCAVNCMHPLLC-UHFFFAOYSA-N 462.550 2.904 0 40 JFAB CN(C)c1cccc(C(=O)N2CCN(Cc3nc4sc5c(c4c(=O)[nH]3)CCCC5)CC2)c1 12807009 TUDFCOLCQHZFPV-UHFFFAOYSA-N 451.596 2.887 0 40 JFAB CC(C)CN(C(=O)COc1ccccc1C(=O)NCc1ccccc1)[C@@H]1CCS(=O)(=O)C1 12877352 WOTSOZLUWKSSTE-HXUWFJFHSA-N 458.580 2.667 0 40 JFAB O=S(=O)(c1ccc(F)cc1F)N1CCN(Cc2nc(O)c3ccc(Cl)cc3n2)CC1 12973693 NXIYONXXIFGPKE-UHFFFAOYSA-N 454.886 2.774 0 40 JFAB C[C@@H](NC(=O)CN1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)c1ccccc1 13038405 GSIZLAULLHTPNL-MRXNPFEDSA-N 455.502 2.889 0 40 JFAB CCCC1(CCC)NC(=O)N(CC(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)C1=O 13040011 CDWACEIRZOTIHD-UHFFFAOYSA-N 455.481 2.640 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCCc3ccc(OC)c(OC)c3)CC2)cc1 13135965 KUSMVOJBEGVVHC-UHFFFAOYSA-N 476.595 2.862 0 40 JFAB O=C(NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)c1ccc(CN2CCCC2=O)cc1 13164416 ZETVECUYWNBECF-UHFFFAOYSA-N 468.513 2.949 0 40 JFAB C[C@@H](O)CN(C[C@@H](C)O)c1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CCN(C)C3 13770959 SLJSBZQRBQOLKB-ZIAGYGMSSA-N 463.003 2.657 0 40 JFAB CCOC(=O)[C@@H]1C(=O)Oc2c(Br)cc(Br)cc2[C@@H]1[C@@H]1CCOC1=O 15276726 CTWJFOGJKHYWJM-KPXOXKRLSA-N 462.090 2.957 0 40 JFAB Cc1cc(OCC(=O)NCCC(=O)N2CC[C@@]3(O)CCCC[C@@H]3C2)c2c(C)c(C)c(=O)oc2c1 15954985 DSJLURPRTPFQLA-BCHFMIIMSA-N 470.566 2.757 0 40 JFAB biogenic COc1cc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)cc(OC)c1 16066696 ZOHDXAFSSFAZGC-RMKNXTFCSA-N 456.564 2.739 0 40 JFAB Cc1ccc(CN(C)CC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)cc1 16589468 VARBLIUPRRBEMJ-UHFFFAOYSA-N 451.976 2.740 0 40 JFAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(Cc3ccccc3)CC2)cc1Cl 16692424 DQRSIGLJAMWUBU-UHFFFAOYSA-N 466.003 2.704 0 40 JFAB O=C(Nc1nnc(-c2ccccc2)s1)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2 16695121 GUECPXDTHUNUSP-INIZCTEOSA-N 472.548 2.768 0 40 JFAB C[C@H](c1nc2ccccc2s1)N(C)CC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O 17291417 IMXWMGNDGKGWIQ-OAHLLOKOSA-N 463.563 2.663 0 40 JFAB CCC(C)(C)NC(=O)[C@H](c1ccccc1)N(CCN1CCOCC1)C(=O)Cn1nnc2ccccc21 19499497 HCPLMGHDMZFBQR-VWLOTQADSA-N 492.624 2.638 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)NCc2ccc(OC)c(OC)c2)c(C)c1 20022741 UFBISHLAHVKKDA-UHFFFAOYSA-N 450.557 2.738 0 40 JFAB C[C@@]1(C2CC2)NC(=O)N(CC(=O)OCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)C1=O 21139588 CKFMLEOSEKHZJC-UUOWRZLLSA-N 498.923 2.874 0 40 JFAB CCCn1c(=O)c2sc(N3CCCCC3)nc2n(CC(=O)NCc2ccc(C)cc2)c1=O 21656134 SDHBQKKCURMGDS-UHFFFAOYSA-N 455.584 2.645 0 40 JFAB CC[C@H](OC(=O)CNS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)Nc1cc(C)on1 21760840 HMXKVIZZGAESBV-ZDUSSCGKSA-N 450.300 2.529 0 40 JFAB Cc1ccc(N(CC(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)cc1Cl 22337855 XENZIWGXRUGRJP-CQSZACIVSA-N 458.989 2.695 0 40 JFAB Cc1csc2nc(COC(=O)CCn3cnc4ccc(Br)cc4c3=O)cc(=O)n12 23515925 UQDAZOSVTSMBPL-UHFFFAOYSA-N 475.324 2.670 0 40 JFAB CCN(CCC(=O)Nc1ccc(C(N)=O)cc1)S(=O)(=O)c1cccc(OC(F)(F)F)c1 24454658 SJOWPLLWGGOHQT-UHFFFAOYSA-N 459.446 2.724 0 40 JFAB CC[C@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)Nc2sc3c(c2C(N)=O)CCC3)C1=O 31635070 VAWZWVYJCPZQLZ-OAQYLSRUSA-N 460.943 2.785 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(c3cc(=O)n4nc(-c5cccc(C)c5)sc4n3)CC2)cc1 32996242 YAMCVLVFIQIQGA-UHFFFAOYSA-N 497.602 2.646 0 40 JFAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCN([C@H](C)C(=O)NCc3ccc4c(c3)OCO4)CC2)c1C 34856217 MIBKHTZEZCSLNM-HXUWFJFHSA-N 487.622 2.660 0 40 JFAB O=C1NC2(CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)N=C1c1ccc(Br)cc1 35445300 ZQNULEHPKHGXGL-UHFFFAOYSA-N 484.322 2.827 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)N(C)[C@H](C)c3cccnc3)CC2=O)cc1 40150144 VSELLAIMYQFTMH-IEBWSBKVSA-N 458.584 2.685 0 40 JFAB CCN1CCN([C@H](C)CNC(=O)c2ccc(S(=O)(=O)c3ccc(Br)cc3)o2)CC1 41155270 PBVYPNKANFSUTR-OAHLLOKOSA-N 484.416 2.631 0 40 JFAB COC(=O)c1ccc(N2CCOCC2)c(NC(=S)NC(=O)/C=C/c2ccc(OC)cc2)c1 57328048 GBVOVVMZCDYDCP-BJMVGYQFSA-N 455.536 2.845 0 40 JFAB Cn1c(=O)c2c(nc(SC3=NCCS3)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O 59596905 IJBDRUAVALJAOQ-UHFFFAOYSA-N 456.380 2.984 0 40 JFAB CCOC(=O)[C@@H]1CCCN(C(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)c2cc(Cl)ccc2Cl)C1 62626328 CPIGETLWAYFRNT-BEFAXECRSA-N 498.407 2.858 0 40 JFAB CCn1cc(C(=O)N2CCC[C@@H](C)C2)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1 67338335 CWGTYRIQXGXBHI-GOSISDBHSA-N 473.643 2.903 0 40 JFAB CCN(CC)S(=O)(=O)N1CCN(C(=O)c2cccc(-n3nccc3-c3ccccc3)c2)CC1 69350896 OXFOEDMAMQMMIZ-UHFFFAOYSA-N 467.595 2.884 0 40 JFAB COC(=O)c1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)c1 107778150 VAERKTSQITZOLR-UHFFFAOYSA-N 472.441 2.519 0 40 JFAB COCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cc(C)n(CCCN2CCOCC2)c1C 223003292 CKCYBLDNMDAPEC-XZOQPEGZSA-N 457.644 2.841 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 223786184 HAIFVBNOACEOSV-HNNXBMFYSA-N 469.966 2.799 0 40 JFAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 225151441 BHZNGSCNDGFJES-CVEARBPZSA-N 491.997 2.817 0 40 JFAB CC[C@@H]1CCCCN1CCCNC(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O 225708671 FBXUQTFQOSMUBE-LJQANCHMSA-N 467.632 2.775 0 40 JFAB Cc1cc(Nc2cc(N3CCN(C)CC3)nc(C[C@@H]3CCN(C(=O)c4c(F)cccc4F)C3)n2)[nH]n1 257236129 HAXPXNNORQJOIA-KRWDZBQOSA-N 496.566 2.987 0 40 JFAB COc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2)CC1=O 408660894 LXUXOERDMOTCPP-YSWUJHBYSA-N 472.497 2.965 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC(C)=O)c3)c(=O)n2[C@H]1c1ccc(F)cc1 408785119 XWRVLCIBNDZSIP-WLJFKGHSSA-N 480.517 2.863 0 40 JFAB COc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(OC)cc3)[C@H]2c2ccc(OC)cc2)cc1 409052970 FSUPOKLWGNRPDU-HTZJYPRQSA-O 460.510 2.729 0 40 JFAB Cc1ccc(CC(=O)N2CCc3nc4n(c(=O)c3C2)[C@@H](CNC(=O)CC(C)C)CCC4)cc1 585110174 SDHALAOVVUOGQJ-HXUWFJFHSA-N 450.583 2.719 0 40 JFAB OC1(CN2CCOC[C@](O)(COc3ccc(F)c(F)c3)C2)CCN(c2cccc(F)c2)CC1 585282392 IZVMJERVMACNQE-DEOSSOPVSA-N 466.500 2.578 0 40 JFAB CC(C)C(=O)N1CCCCCCCNCc2cc(C(=O)NCCS(=O)(=O)N3CCCC3)ccc21 643583638 GSMWTDMDEWDQMF-UHFFFAOYSA-N 492.686 2.885 0 40 JFAB COc1ccc2oc(C(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)c(C)c2c1 3450968 QMPJBWOJOGJNNF-UHFFFAOYSA-N 472.519 2.668 0 40 JFAB Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)OCC(=O)N4C[C@@H](C)O[C@H](C)C4)cc3C2=O)c1 3471907 IRAIJDMFOOTVNY-IAGOWNOFSA-N 450.491 2.897 0 40 JFAB CCOc1c(OC)cccc1[C@@H]1CN2C(=O)CN(CCO)C(=O)[C@]2(C)c2[nH]c3ccccc3c21 8789847 DMOFDNGZXFOIKQ-QYBDOPJKSA-N 463.534 2.599 0 40 JFAB biogenic O=C(CCC(=O)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1)c1ccccc1 8984673 OMGATEIKRZPNAT-UHFFFAOYSA-N 465.369 2.945 0 40 JFAB O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1)NC(=O)NC1CCCC1 9144720 YGVOXDDXIJYNCL-UHFFFAOYSA-N 493.969 2.744 0 40 JFAB COc1ccc(OC)c(-n2c(SCC(=O)NC[C@@H]3CCCO3)nc3ccccc3c2=O)c1 9315631 QDMLTLJNXLWOOX-INIZCTEOSA-N 455.536 2.790 0 40 JFAB CCn1cnc2c1c(=O)n(CC(=O)N[C@H](C)c1cc(C)ccc1OC)c(=O)n2Cc1ccccc1 9338259 ORWGMNNWKAESHF-GOSISDBHSA-N 475.549 2.622 0 40 JFAB NC(=O)C1CCN(C(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccc4c(c2)OCO4)N3)CC1 9435279 OWZFESWNDKGDOH-SUMWQHHRSA-N 465.432 2.610 0 40 JFAB COc1ccc(NC(C)=O)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](C)c1ccccn1 9469825 OMRVQTJDIWNEKF-HTAPYJJXSA-N 496.589 2.816 0 40 JFAB C[C@H]1CN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](C)CSc2nc3ccccc3o2)C[C@@H](C)O1 9518769 FXCITHKKIHIOOZ-KFWWJZLASA-N 484.582 2.607 0 40 JFAB Cc1cc(OCc2n[nH]c(SCC(=O)NN3C(=O)NC4(CCC(C)CC4)C3=O)n2)ccc1Cl 9548725 NPUQZYBONRQZKJ-UHFFFAOYSA-N 492.989 2.970 0 40 JFAB COc1ccc(CC[C@@]2(C)NC(=O)N(CC(=O)N3c4ccccc4NC(=O)C[C@@H]3C)C2=O)cc1 9669561 BWLWOFXSOWJTKH-IVCQMTBJSA-N 464.522 2.702 0 40 JFAB Cn1nc(C(=O)Nc2ccccc2C(=O)NCc2ccc3c(c2)OCO3)c2ccccc2c1=O 9797293 NYIQZLPIGQNFMZ-UHFFFAOYSA-N 456.458 2.845 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3I)CC2)cc1 10287833 BKGVCYSDYSZHRA-UHFFFAOYSA-N 470.332 2.746 0 40 JFAB CCOC(=O)C1=C(CS(=O)(=O)c2ccc(C)c(C)c2)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1 10433667 SXIGSECYXCMHAJ-JOCHJYFZSA-N 488.562 2.966 0 40 JFAB O=C(CSc1nncn1-c1ccccc1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 11428018 SZVMGIQKMODUDJ-UHFFFAOYSA-N 493.998 2.672 0 40 JFAB COc1cccc2sc(N(CCCN(C)C)C(=O)CN3C(=O)c4ccccc4C3=O)nc12 12140978 JRJTWDHEKXERGV-UHFFFAOYSA-N 452.536 2.886 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC 12378029 JKXGENOHXAOETO-WVWKGNOCSA-N 464.543 2.816 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cnc(SC)n3-c3ccccc3)CC2)cc1 12535492 FSBQWGDNQHBOIS-UHFFFAOYSA-N 472.592 2.750 0 40 JFAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)Cn2ccccc2=O)ccc1N1CCCC1 12541766 VDACCDDSATYSNE-UHFFFAOYSA-N 482.562 2.897 0 40 JFAB Cc1cccc(-n2c(SCC(=O)NCC(=O)Nc3cccc(C)c3C)nnc2N2CCOCC2)c1 12633067 WJWOWOCWDXQGLI-UHFFFAOYSA-N 494.621 2.876 0 40 JFAB CCOC(=O)N1CCC(NC(=O)C2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)CC1 12945807 ICFHBBJOUGQNBP-UHFFFAOYSA-N 465.616 2.750 0 40 JFAB CC[C@H](c1nnnn1CCOC)N(Cc1ccco1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 13510425 CXHVCXKWYOWDPI-LJQANCHMSA-N 466.498 2.636 0 40 JFAB COc1ccc2[nH]c(C(=O)NCCC(=O)N3CCN(Cc4ccccc4)CC3)cc2c1OC 13690225 KMHFUNZQTVNCRG-UHFFFAOYSA-N 450.539 2.649 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4ccccc4F)CC3)CC2)cc1 13690836 LEVYLRSPKBDOOZ-UHFFFAOYSA-N 488.585 2.534 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)[C@H](C)N(c3ccc(F)cc3)C2=O)cc1 14196595 GOEMSZBQGHLGJF-HNNXBMFYSA-N 476.530 2.652 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C[C@H](NC(N)=O)c1ccccc1 14322363 ZYRAGPVBJRXOES-SFHVURJKSA-N 460.556 2.608 0 40 JFAB CC(=O)c1ccc(NC(=O)CSc2nnc(Cc3c(C)nc4c(C)cccn4c3=O)n2C)cc1 15859263 SMRQDROYCAVWFI-UHFFFAOYSA-N 476.562 2.964 0 40 JFAB O=C1[C@@H]2[C@@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1Cc1ccccc1 16012961 TZVJECOHDLDMLO-LAWREARLSA-N 471.488 2.695 0 40 JFAB O=C1[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1CCc1ccccc1 16021821 PQDAMNOGOAJFQD-IMBSWCNGSA-N 485.515 2.737 0 40 JFAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NC[C@@H]2CCCO2)cc1Cl 20006033 LGYJFELARCOOBE-LPHOPBHVSA-N 452.960 2.533 0 40 JFAB CN(C)S(=O)(=O)N1CCC[C@H](C(=O)NCCSCc2c(Cl)cccc2Cl)C1 20044225 QAQXZXUQEQHAPB-ZDUSSCGKSA-N 454.445 2.861 0 40 JFAB CCCc1nnc2c3ccccc3c(-c3ccc(C)c(S(=O)(=O)NCCN4CCOCC4)c3)nn12 20533592 OCVVLEBIQOYTPZ-UHFFFAOYSA-N 494.621 2.816 0 40 JFAB CCOC(=O)[C@H]1C(=O)N(CCOC)c2nc3ccccc3n2[C@@H]1c1cc(OC)c(OC)c(OC)c1 20802109 RPWOBJOJAVJXAC-NHCUHLMSSA-N 483.521 2.824 0 40 JFAB C[C@]1(C2CC2)NC(=O)N(CC(=O)OCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccco2)C1=O 21139585 CKFMLEOSEKHZJC-HOYKHHGWSA-N 498.923 2.874 0 40 JFAB O=C(CN1CCN(CC(=O)N2CCCCCC2)CC1)N[C@H](c1ccccc1)c1cccs1 22920274 LMNVIMGKSNSLLR-RUZDIDTESA-N 454.640 2.974 0 40 JFAB CC(C)CN(C(=O)CSc1nc2ccccc2[nH]1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 23077900 RBTJFSLCISYUQJ-UHFFFAOYSA-N 478.578 2.825 0 40 JFAB C[C@H]1CN(C(C)(C)CNC(=O)c2ccc(NC(=O)CSc3nccn3C)cc2)C[C@@H](C)O1 23181796 XSLBRCPDKCBVSD-CALCHBBNSA-N 459.616 2.769 0 40 JFAB CS(=O)(=O)N1C[C@H](C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)Oc2ccccc21 30945190 PYVOUSRRYOFTQH-LJQANCHMSA-N 469.485 2.581 0 40 JFAB CC(C)n1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc2sc3c(c2c1=O)CCC3 32946997 GGXXVAZRXXWGJA-UHFFFAOYSA-N 478.621 2.906 0 40 JFAB COc1ccccc1N1CCN(C(=O)C2CCN(S(=O)(=O)c3cc(C)ccc3OC)CC2)CC1 33687917 PUFMDABTADJEOD-UHFFFAOYSA-N 487.622 2.762 0 40 JFAB O=C(CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 35310609 OIPXIYIUQTYUTP-SCVJVIIRSA-N 497.617 2.740 0 40 JFAB CCCNC(=O)CN1CCN(C(=O)c2cn(Cc3ccccc3)nc2-c2cccs2)CC1 36385379 TZTBBXCWDNKTIA-UHFFFAOYSA-N 451.596 2.944 0 40 JFAB COc1ccc(CN2CCC3(CC2)O[C@H](C(=O)N(C)Cc2ccccn2)Cn2ccnc23)cc1 96263268 OFRCLNZKHVWCMK-QHCPKHFHSA-N 461.566 2.835 0 40 JFAB COc1cc(NC(=O)[C@@H]2[C@@H]3C(=O)N(CCc4ccccc4)C[C@@]34C=C[C@H]2O4)cc(OC)c1OC 101451136 UCKGLQDSYJPQMF-KGPRRQHISA-N 464.518 2.676 0 40 JFAB O=c1nc2n(c(O)c1[C@@H](c1c(O)nc3n(c1=O)CCS3)c1cccc3ccccc13)CCS2 101469499 LSXSRWGEARIKLP-OAHLLOKOSA-N 478.555 2.756 0 40 JFAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)CN2C(=O)[C@H]3CCCC[C@H]3C2=O)ccc1C 101996651 CUEMXNUBOXXMRD-HDICACEKSA-N 485.562 2.918 0 40 JFAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 223131442 IKLISQHUXFHDPK-IRXDYDNUSA-N 489.569 2.692 0 40 JFAB O=C(/C=C/c1ccccc1Cl)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 224429486 SUKZTGFMOAGDCP-BJMVGYQFSA-N 450.944 2.569 0 40 JFAB COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)C[C@]3(O)OC[C@]4(C)O[C@@]5(OC)CC[C@@](C)([C@@H]1C2)[C@]43O5 253389131 UEVWVMGTABEFID-FHMMDSSKSA-N 488.533 2.751 0 40 JFAB biogenic,in-vitro CC(C)n1nccc1C(=O)N1CC[C@H](Oc2ccccc2)[C@@H](CC(=O)N2CCN(C)CC2)C1 257219203 DGAAONSTLVBNRH-REWPJTCUSA-N 453.587 2.538 0 40 JFAB O=C1CN(CCCOc2ccc(CN3CCC(O)(COc4ccc(F)cc4)CC3)cc2)C(=O)N1 257244998 INRQRBPRIXYGFP-UHFFFAOYSA-N 471.529 2.552 0 40 JFAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N[C@@H](CC)c1ccc(S(C)(=O)=O)cc1 260747009 ZGRKUFQHXNBCPL-SFTDATJTSA-N 482.624 2.911 0 40 JFAB COc1ccc(CN2CCOC[C@@](O)(COc3ccc(C)cc3)C2)cc1OCCn1ccnc1 585274980 SNSSGKKPIDAPBH-AREMUKBSSA-N 467.566 2.921 0 40 JFAB CC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)c1 1262957 FWFINIRHLZFKIR-UHFFFAOYSA-N 476.624 2.682 0 40 JFAB COc1cccc(CC(=O)N2CCC[C@H](c3nc4c(nnn4Cc4ccc(C)cc4)c(=O)[nH]3)C2)c1 1334152 VCUHLQLFCKJNAY-FQEVSTJZSA-N 472.549 2.829 0 40 JFAB COc1nccnc1NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(F)cc2)cc1 2336012 FNJXVJDPFCAHES-UHFFFAOYSA-N 461.500 2.552 0 40 JFAB Cn1cccc1C(=O)NC(=O)COC(=O)c1cc(Br)c(Br)s1 3360401 NYAYZKRHHASUKQ-UHFFFAOYSA-N 450.108 2.725 0 40 JFAB Cc1ccccc1-n1nc2c(c1NC(=O)c1ccc(S(=O)(=O)N3CCCC3)cc1)C[S@](=O)C2 6184150 BDSDJGRFKARDHV-JGCGQSQUSA-N 484.603 2.980 0 40 JFAB N=C(N)Nc1ccc2[nH]c3c(c2c1)C[C@]1(O)[C@@H]2Cc4ccc(O)c5c4[C@]1(CCN2CC1CC1)[C@@H]3O5 8036036 VLNHDKDBGWXJEE-AUTMPROSSA-N 471.561 2.878 0 40 JFAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1nnnn1C[C@H]1CCCO1)C1CCCCC1)OCO3 8582652 NSGSQTZXSSENSC-LJQANCHMSA-N 466.542 2.757 0 40 JFAB COc1ccccc1N1CCN(C[C@H]2CN3CC[C@H]2C[C@@H]3CNC(=S)NCc2ccco2)CC1 8635636 UFVHMSHQYBSZSQ-FDFHNCONSA-N 483.682 2.785 0 40 JFAB biogenic,in-vitro CCCCn1c(CSc2n[nH]c(=O)n2Cc2ccccc2)nc2cc(S(N)(=O)=O)ccc21 9115159 WNAZLMITPIPHKT-UHFFFAOYSA-N 472.596 2.709 0 40 JFAB CN(c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1)S(=O)(=O)c1ccccc1 9489322 JBXSHZYOLRRNJB-UHFFFAOYSA-N 499.614 2.658 0 40 JFAB COc1ccc(-n2c(C)cn3c4c(=O)n(Cc5ccccc5F)c(=O)n(C)c4nc23)c(OC)c1 9829398 NLILZNJMUSLPEH-UHFFFAOYSA-N 463.469 2.652 0 40 JFAB O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccccc1 9869268 QRWCRUICIHFXLX-DEOSSOPVSA-N 477.586 2.561 0 40 JFAB Cc1cc(C(=O)N2CCC(C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)c2ccccc2n1 9985894 MPTDEECOZJIAEM-UHFFFAOYSA-N 452.536 2.682 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](c3ccccc3F)c3nccn3C)CC2)cc1 12550877 GKOGNZYPTWCOJC-QFIPXVFZSA-N 486.569 2.874 0 40 JFAB NC(=O)[C@@H](c1ccccc1)N1CCN(C(=O)c2cn(Cc3ccccc3)nc2-c2cccnc2)CC1 12599464 VCVQIJITCGXMDK-AREMUKBSSA-N 480.572 2.978 0 40 JFAB COC(=O)Cc1c(C(=O)OC)sc(NC(=O)CSc2nc(C)cs2)c1C(=O)OC 12778055 RBGUKIOEKZGSSF-UHFFFAOYSA-N 458.539 2.533 0 40 JFAB O=C(Cn1nc(-c2ccc3c(c2)OCCO3)ccc1=O)Nc1cccc(NC(=O)c2ccccn2)c1 12881505 ZPQYTHIYEUMTDE-UHFFFAOYSA-N 483.484 2.968 0 40 JFAB C[C@@H](OC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)C(=O)N(C)Cc1cccc(F)c1 13001826 DRPOQZSKLMPKSK-OAHLLOKOSA-N 468.572 2.878 0 40 JFAB COc1ccc(S(=O)(=O)NCCCN2CCCCCC2)cc1I 13667827 QIEQOBHOQTWUJK-UHFFFAOYSA-N 452.358 2.844 0 40 JFAB COc1cccc(C(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(C(C)(C)C)cc3)C2)c1 13856740 NGTBWYHCYVKWQD-SFHVURJKSA-N 452.507 2.912 0 40 JFAB Cc1ccc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc1S(=O)(=O)N1CCOCC1 14135909 YWMWITJWHYXTNB-HXUWFJFHSA-N 472.563 2.764 0 40 JFAB C[C@H](c1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)n1C)N1C(=O)COc2ccccc21 15019116 IINBGHSKBNYJIJ-CYBMUJFWSA-N 467.507 2.761 0 40 JFAB O=S(=O)(c1ccc(F)cc1)N1CCC[C@H](c2nc(O)c3nnn(Cc4ccc(F)cc4)c3n2)C1 15907261 UKQYVXYCMJEBRU-HNNXBMFYSA-N 486.504 2.822 0 40 JFAB CCc1ccc(-n2c(=O)c3ccccc3n3c(SCC(=O)NC(=O)NC(C)C)nnc23)cc1 16046605 WEQKDAZIUQAQIT-UHFFFAOYSA-N 464.551 2.922 0 40 JFAB COc1ccc(/C=C/c2nc3s/c(=C\c4cccc(OC)c4OC)c(=O)n3n2)cc1OC 16742150 NOCLVGQYJSAKSG-YOAWELAASA-N 451.504 2.904 0 40 JFAB CCn1c(SCC(=O)N[C@@H](C)c2cc(OC)ccc2OC)nc2cc(S(N)(=O)=O)ccc21 19110110 BWKAPBYZFGFKNA-ZDUSSCGKSA-N 478.596 2.690 0 40 JFAB COCCNS(=O)(=O)c1ccc(OCC(=O)N[C@H](C)c2ccccc2OC)c(Cl)c1 20023224 KMYXFNLSXYYNBB-CQSZACIVSA-N 456.948 2.530 0 40 JFAB O=C(CN1CCN(Cn2nc3sc4ccccc4n3c2=S)CC1)NCc1ccccc1 22924696 DMLSYAKITARYLF-UHFFFAOYSA-N 452.609 2.971 0 40 JFAB CCOC(=O)N1CCC(NC(=O)c2cccc(S(=O)(=O)NCc3cccs3)c2)CC1 24472707 OILJVKWINRWBSF-UHFFFAOYSA-N 451.570 2.577 0 40 JFAB CSc1ccccc1NC(=O)CN(C)CC(=O)NC(=O)Nc1ccc2c(c1)OCCCO2 31038511 RWJLWVOTVLNCID-UHFFFAOYSA-N 458.540 2.788 0 40 JFAB COCCNC(=O)CNC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc3c(c1)OCO3)CC2 32754579 JSAFIDLLIYVYMO-ATVHPVEESA-N 459.502 2.943 0 40 JFAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 35338845 JJDLHHNLZYJXMK-LJQANCHMSA-N 492.601 2.910 0 40 JFAB CCc1ccc(OC)c(S(=O)(=O)N2CCN(S(=O)(=O)c3cc(CC)ccc3OC)[C@H](C)C2)c1 35986639 PMXVEVFBBAHJKH-QGZVFWFLSA-N 496.651 2.912 0 40 JFAB Cc1nnc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)c2nn(-c3ccccc3)c(C)c12 36646292 OIODWEVJZBTTML-UHFFFAOYSA-N 468.564 2.811 0 40 JFAB Cc1sc2nc(CN3CCC(C)CC3)nc(NCCN3CCN(S(C)(=O)=O)CC3)c2c1C 48353578 UCXNAOGBGRIMOD-UHFFFAOYSA-N 480.704 2.529 0 40 JFAB Cn1c(=O)c2c(nc(CN3CCN(c4ccccc4F)CC3)n2Cc2ccccc2Cl)n(C)c1=O 57111285 RNMVIBVFUFCICG-UHFFFAOYSA-N 496.974 2.597 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(F)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 59306138 PCJKULMAJHZEKP-ZRELAVNMSA-N 482.533 2.955 0 40 JFAB COc1cccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccc(OC)c(OC)c3)c2=O)c1 67694916 VNIKUGTVDSNPJO-UHFFFAOYSA-N 481.530 2.938 0 40 JFAB CC(C)OC(=O)CN1C(=O)[C@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5cccs5)[C@H]34)[C@@H]2C1=O 101181577 HBLVDLZQMWYJPL-XIKGMATDSA-N 490.628 2.923 0 40 JFAB C[C@@H]1C(=O)N2CCCc3cc(NC(=O)C(=O)NCC4CCN(C(=O)/C=C/c5ccco5)CC4)cc1c32 101429504 GOJQQQAFSUFREI-LXXRFIIISA-N 490.560 2.683 0 40 JFAB COc1ccc(OC)c(N(CC(=O)NCCOc2ccccc2C(C)(C)C)S(C)(=O)=O)c1 223679242 LXWWQXVYTLZPBG-UHFFFAOYSA-N 464.584 2.963 0 40 JFAB CC[C@H](C(=O)NC[C@@H]1COc2ccccc2O1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 225276099 AQAGGMRHDDFDPW-RHSMWYFYSA-N 456.923 2.980 0 40 JFAB COC(=O)c1cc(OC)cc(OC)c1C(=O)c1c(OC)cc2c(c1O)[C@H]1CC[C@H](O)[C@@](C)(O2)O1 225456820 XKQFWJXMPAGPGP-BZLMUUGBSA-N 474.462 2.757 0 40 JFAB biogenic,in-vitro CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 225506302 LDLNXGGGPHAZIP-DEOSSOPVSA-N 497.592 2.978 0 40 JFAB O=C(C[C@H]1CN(C(=O)c2n[nH]c3ccccc23)CC[C@@H]1Oc1ccc(F)cc1)N1CCOCC1 257263140 LOPHTTJIWWCXTP-JTSKRJEESA-N 466.513 2.861 0 40 JFAB COc1cc(CN(C)C[C@H](O)Cn2c(C(F)(F)F)nc3ccccc32)ccc1OCCO 257289010 PWQBUDUPLONQAC-INIZCTEOSA-N 453.461 2.928 0 40 JFAB Cc1cc(C)cc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NC[C@H]4CCCO4)CC3=O)cc2)c1 408615377 PQPHPGLHNZLTHP-WMZHIEFXSA-N 465.550 2.969 0 40 JFAB C[C@H](C(=O)OCC(=O)Nc1ccc(Br)cc1Cl)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 408663643 QDGOZAWYEZCVPW-MASOJFRBSA-N 481.730 2.780 0 40 JFAB CC(=O)N1CCN(CCCc2ccc(C)o2)CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1 643913193 JXKXSTLKBUYRQV-TWJOJJKGSA-N 482.662 2.635 0 40 JFAB COc1cccc(CN[C@@H]2C[C@H](C(=O)N3CCOCC3)[C@@H](O)[C@H]2c2cnc(-c3ccccc3)[nH]2)c1 2332241786 HOZAXGSSBGQEOE-WREZULKGSA-N 476.577 2.567 0 40 JFAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1cccnc1)Cc1nnnn1Cc1ccccc1)OCCO3 1373839 LESRLDZFIPCNGX-UHFFFAOYSA-N 495.543 2.932 0 40 JFAB COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc2c1OCO2 1413668 RIDBIEDRBAXJDK-DEDYPNTBSA-N 481.530 2.809 0 40 JFAB O=C(CNC(=O)c1ccco1)NCC(=O)O[C@@H](C(=O)c1ccccc1)c1ccc(Cl)cc1 2079689 LDUVVAIPRODZKM-JOCHJYFZSA-N 454.866 2.946 0 40 JFAB CCOC(=O)N[C@@](Nc1ccc([C@@](O)(C(=O)OC)C(F)(F)F)cc1)(C(=O)OCC)C(F)(F)F 4047831 YOVSDANCGBAGDF-CVEARBPZSA-N 490.353 2.589 0 40 JFAB O=S(=O)(c1ccccc1F)N1CCC[C@@H](c2nc(O)c3nnn(Cc4ccccc4)c3n2)C1 6161939 ZOEIGZHGCYJNRR-MRXNPFEDSA-N 468.514 2.683 0 40 JFAB CCOC(=O)c1ccc(S(=O)(=O)N(CCCO)Cc2cc3cc(C)c(C)cc3[nH]c2=O)cc1 6195150 RMMFLUXGLJOROS-UHFFFAOYSA-N 472.563 2.895 0 40 JFAB CC1CCC2(CC1)NC(=O)N(NC(=O)CSc1nnc(NCc3ccc(F)cc3)s1)C2=O 8726569 QWFSEZIWOOKWMK-UHFFFAOYSA-N 478.575 2.913 0 40 JFAB CCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3CCCC[C@H]3C)cc2)n1 8867346 DTYYBIHBDUTGHQ-CYBMUJFWSA-N 487.003 2.739 0 40 JFAB CN(CC(=O)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2)S(=O)(=O)c1cccs1 9252806 AFITTXXFANIMBT-UHFFFAOYSA-N 473.532 2.988 0 40 JFAB Cn1c(=O)c2c(SCC(=O)N3CCCc4ccccc43)nc(-c3ccccc3)nc2n(C)c1=O 9382368 RDAJGNSGEQZUSH-UHFFFAOYSA-N 473.558 2.766 0 40 JFAB C[C@@H]1CCC[C@H](NC(=O)COC(=O)c2cc(S(=O)(=O)NCc3ccccc3)ccc2O)[C@@H]1C 9539644 SHTJWOVRUQXQMA-LZJOCLMNSA-N 474.579 2.968 0 40 JFAB COC(=O)c1sc(NC(=O)COC(=O)c2ccc(OC[C@H]3CCCO3)cc2)c(C(=O)OC)c1C 9630728 HVFAATXALSXZQU-MRXNPFEDSA-N 491.518 2.983 0 40 JFAB COc1cccc2sc(N3CCN(C(=O)[C@@H]4CCCN4S(=O)(=O)c4cccs4)CC3)nc12 10187102 QIOSIHKWOHHLQG-HNNXBMFYSA-N 492.648 2.868 0 40 JFAB C[C@H]1CCCC[C@H]1NC(=O)[C@@H](C)OC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 10794129 DRFBXFKDWCWREY-QMTMVMCOSA-N 472.991 2.601 0 40 JFAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)c1 12683325 WDCLJIACKPISDQ-UHFFFAOYSA-N 462.531 2.940 0 40 JFAB CCOc1ccccc1NC(=O)[C@H](C)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 12779154 IQACJTYGHWXSPR-SFHVURJKSA-N 457.596 2.908 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3c(C)c(C)c(C)c(C)c3C)CC2)cc1OC 12908065 HCUFAXLWCZTBGJ-UHFFFAOYSA-N 496.651 2.941 0 40 JFAB C[C@H]1CN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NS(=O)(=O)c2ccc(Cl)cc2)CCO1 13017809 JOJCBVQCCDZZIN-YCRPNKLZSA-N 461.971 2.958 0 40 JFAB Cc1cccc(NC(=O)CN(C)S(=O)(=O)c2ccc(C(=O)NCC(F)(F)F)cc2)c1C 13057201 DVDWGXWZENJMNZ-UHFFFAOYSA-N 457.474 2.855 0 40 JFAB O=C1[C@H]2CCCC[C@H]2C(=O)N1CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 13059074 GEPNSJIWCIAIQW-GASCZTMLSA-N 493.935 2.798 0 40 JFAB CC(C)[C@@H](c1nnnn1C1CCCC1)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 13498795 MSFXFCSBFDEUOC-QFIPXVFZSA-N 468.558 2.593 0 40 JFAB COc1ccc(N2C(=O)[C@@H](C)CS2(=O)=O)cc1S(=O)(=O)Nc1ccc(F)c(Cl)c1 13730830 VRYAXWLIPINAJX-JTQLQIEISA-N 462.908 2.601 0 40 JFAB COc1cccc(C(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(Cl)c(Cl)c3)C2)c1 13856714 UVROFCLSJNPKBH-AWEZNQCLSA-N 465.289 2.921 0 40 JFAB CC(C)c1ccc(-c2noc(CN3C(=O)N[C@](C)(c4cccc(-n5cnnn5)c4)C3=O)n2)cc1 14183641 HEPASOQBWHQRNM-HSZRJFAPSA-N 458.482 2.803 0 40 JFAB Cc1c(Cl)cnc(NC(=O)COC(=O)c2ccc(CCNS(C)(=O)=O)s2)c1Cl 14198387 OOXDEVMVIYTCKL-UHFFFAOYSA-N 466.368 2.646 0 40 JFAB COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)N2CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1C 14241340 WDJPUNPBBLQZIB-SFHVURJKSA-N 461.584 2.694 0 40 JFAB CCCCN(C(=O)C[C@@H]1OC(=O)c2ccccc21)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 14509661 NDBZFYCNZSBNLC-IBGZPJMESA-N 462.506 2.602 0 40 JFAB CCOc1ccc(OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)cc1 15316213 KJCHTLACNDRFLI-UHFFFAOYSA-N 489.594 2.724 0 40 JFAB CCOc1cc(/C=C/C(=O)OCC(=O)N(CC)[C@H]2CCS(=O)(=O)C2)ccc1OCC(C)C 15554306 IKEBIKXLLDXGJW-RQMBKDMJSA-N 467.584 2.712 0 40 JFAB Cc1cccc(C)c1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)S(C)(=O)=O 20039511 RZNFSSSOUXHXDQ-UHFFFAOYSA-N 488.591 2.904 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@@H](C)c3ccc(OC)c(OC)c3)C2)cc1 20107042 DOMDTBHKVDNODW-FUHWJXTLSA-N 462.568 2.991 0 40 JFAB O=C(c1ccc(Cl)c(S(=O)(=O)NC2CC2)c1)N1CCN(Cc2ccc3c(c2)CCO3)CC1 23995914 LQKQBFSQQLPNFX-UHFFFAOYSA-N 475.998 2.674 0 40 JFAB COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(F)cc2OC)CC1 25309100 SQHNPSBIJMBQBI-UHFFFAOYSA-N 450.488 2.660 0 40 JFAB COc1ccc(CC[C@]2(C)NC(=O)N(CC(=O)NCCOc3ccc(Cl)cc3)C2=O)cc1 27745446 LABYPAVOFBOQNK-QHCPKHFHSA-N 459.930 2.787 0 40 JFAB NC(=O)[C@@H]1CN(C(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)c2ccccc2O1 32986195 YQMSBEMWZDVBCK-QHCPKHFHSA-N 477.542 2.721 0 40 JFAB COc1ccc(CNC(=O)[C@@H]2[C@@H]3C(=O)N(CCC(C)C)[C@H](C(=O)NC(C)(C)C)[C@]34C=C[C@@]2(C)O4)cc1 33939997 LXOPWKWDGZDGIV-BCYBXAMJSA-N 497.636 2.813 0 40 JFAB COc1ccc(CNC(=O)Cn2c(=O)n(Cc3ccccc3F)c(=O)c3sccc32)cc1OC 67694860 WDYDZKIPPAPUQQ-UHFFFAOYSA-N 483.521 2.746 0 40 JFAB O=C(c1cccc(F)c1)N1CCN(C(=O)c2nnn3c2CO[C@@H](c2ccc(Cl)cc2)C3)CC1 97943541 DEKSDWOOPCJQNB-HXUWFJFHSA-N 469.904 2.940 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O 223521758 AZPGWQVOJUVMLV-MRXNPFEDSA-N 496.427 2.769 0 40 JFAB CCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(C)(=O)=O 223536949 LJYILVYVNHLBRR-QHCPKHFHSA-N 475.611 2.573 0 40 JFAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)NCc3cccc(N4CCCC4=O)c3)s2)cc1 223726517 KEXSNQKHNQARAE-UHFFFAOYSA-N 471.564 2.704 0 40 JFAB CC[C@@H](NC(=O)CN(C)S(=O)(=O)c1ccc(OC)c(OC)c1)c1ccc(OC)c(C)c1 224556448 YPBDPDBCUZUNBD-GOSISDBHSA-N 450.557 2.909 0 40 JFAB CN1CCN(S(=O)(=O)Cc2ccc(C(=O)NCc3ccccc3CN3CCCCC3)cc2)CC1 224842263 KTJZRAQSKBCKQI-UHFFFAOYSA-N 484.666 2.680 0 40 JFAB CCOc1ccc(-c2noc(CNC(=O)CN(C)S(=O)(=O)c3ccc(Cl)cc3)n2)cc1 225648071 AWQJXUSAWXGYKL-UHFFFAOYSA-N 464.931 2.726 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)N[C@@H](C)c1ccccc1OC 225665352 MGQVSQQCOFHRQM-KRWDZBQOSA-N 462.568 2.535 0 40 JFAB COc1ccc(-c2nccc([C@H]3CCCN3C(=O)[C@@]3(C)CCCN(S(C)(=O)=O)C3)n2)cc1 257252841 JWHIVOPQWMOYJK-OFNKIYASSA-N 458.584 2.877 0 40 JFAB O=C(O)CCCC(=O)N[C@@H]1C[C@@H](Oc2ccccc2F)[C@H](O)[C@H]1N1CCc2ccccc2C1 257255941 KJMJEZJFYYDPKV-WOLFRULKSA-N 456.514 2.504 0 40 JFAB Cc1cnn(CC(=O)N2CCC[C@](COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)C2)c1 257326915 WZCSRQQGBSBQQO-DEOSSOPVSA-N 474.989 2.782 0 40 JFAB Cc1ccc2c(c1)OC(C)(C)[C@H]1C[C@@H]3CN(C(=O)[C@@H]4CCCN4C(=O)[C@H](C)N)CC[C@@H]3O[C@H]21 257336178 YNMCQSYLFJXZBW-WBULSPKHSA-N 455.599 2.799 0 40 JFAB O=C(COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1)NCCN1CCOCC1 408593110 MKOPWWRNEXMEEH-UHFFFAOYSA-N 488.393 2.621 0 40 JFAB COc1ccc(CCNC(=O)CN(Cc2ccc(Br)cc2)S(C)(=O)=O)cc1 408619362 HKHKWMHLSWKPGY-UHFFFAOYSA-N 455.374 2.578 0 40 JFAB COc1ccc(CCNS(=O)(=O)c2ccc(OCC(=O)NC(C)(C)C)cc2)cc1OC 409196882 ZREFOGPNWYKJCQ-UHFFFAOYSA-N 450.557 2.518 0 40 JFAB COc1cc(CN(C)C[C@@]2(O)CCN(c3ncccn3)C2)ccc1OCCN1CCC(C)CC1 585272964 NUQZKOHJJDJJQS-SANMLTNESA-N 469.630 2.669 0 40 JFAB COc1ccc(CN2CCOC[C@](O)(COc3ccc(F)c(F)c3)C2)cc1OCCn1ccnc1 585282058 XBINRLGUYJZLRK-VWLOTQADSA-N 489.519 2.891 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCC(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)CC1 618257549 ZRNYJGNYXLJCIH-UHFFFAOYSA-N 473.521 2.681 0 40 JFAB CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)Cc3c(C)n[nH]c3C)CCO2)C1=O 643556368 JZUWOJHTOBNVIU-AREMUKBSSA-N 468.598 2.821 0 40 JFAB COc1ccc(-n2c(S)nc(=O)c([C@@H]3c4c(cc5c(c4OC)OCO5)CCN3C)c2O)cc1 1321730 VHZVFZCKGQOXPM-SFHVURJKSA-N 469.519 2.550 0 40 JFAB biogenic COc1ccc(CCNC(=O)CSCC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)cc1 2635736 AEDDGBFDNOTKSQ-UHFFFAOYSA-N 471.000 2.783 0 40 JFAB C[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3c(Br)cnn3C)c2C(N)=O)C1 2747122 BSAACMIQWROWGX-SSDOTTSWSA-N 456.391 2.595 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)[C@H](C)N(c3ccc(C)cc3)C2=O)cc1 3318449 OZIVUYXSXHTVFK-KRWDZBQOSA-N 472.567 2.821 0 40 JFAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NCc3ccccc3)n2C)c1 3356188 HZALKXWAVPVWPR-UHFFFAOYSA-N 473.624 2.921 0 40 JFAB CC(=O)Nc1sc2c(c1C(=O)OCC(=O)NC(=O)Nc1ccc3c(c1)OCCO3)CCCC2 3395732 BKGUGAWTWSPGIV-UHFFFAOYSA-N 473.507 2.862 0 40 JFAB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)cc3)c(=O)n2[C@@H]1c1ccccc1OC 8438139 MXJQBPXKILUEMR-JDCXBEBJSA-N 477.586 2.818 0 40 JFAB CSCC[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)N1CC(=O)Nc2ccccc21 9186295 SOJONBCNZGRPFU-QGZVFWFLSA-N 475.954 2.720 0 40 JFAB CC(C)C1CCC(C(=O)N[C@@H](C(=O)NCCc2ccc(S(N)(=O)=O)cc2)C(C)C)CC1 9195192 PFGPKEAWLYDMFV-GZNCHQMQSA-N 451.633 2.596 0 40 JFAB COc1ccccc1N1CCN(C(=O)CN2C(=O)N[C@](C)(c3cccc4ccccc34)C2=O)CC1 9209251 RAFFODCBTCUBCK-HHHXNRCGSA-N 472.545 2.964 0 40 JFAB COc1ccc(CNC(=O)N2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)cn1 9736102 CIPPWEYAAQZYNQ-UHFFFAOYSA-N 459.355 2.613 0 40 JFAB CN(C)CCCn1c2c(c(SCC(=O)Nc3ccc4c(c3)OCCO4)nc1=O)CCCC2 9747911 PHFOWZCTCXYSAK-UHFFFAOYSA-N 458.584 2.576 0 40 JFAB CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1OS(=O)(=O)c1cc(OC)ccc1OC 9761631 UKXBPNHBBBHJSY-UHFFFAOYSA-N 474.491 2.503 0 40 JFAB CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Cl)c1OCC(=O)Nc1ccccc1F 9972523 IACCRBAYDJMKSZ-UHFFFAOYSA-N 461.833 2.645 0 40 JFAB COC(=O)c1c(NC(=O)COC(=O)CN2C(=O)N[C@]3(C[C@H](C)CC(C)(C)C3)C2=O)sc(C)c1C 10021489 PONVIVZCRCCZGG-SPSFWMDKSA-N 493.582 2.770 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)Cc3cnn(Cc4ccccc4)c3)CC2)cc1 11082843 AGORWLMRFDDBOM-UHFFFAOYSA-N 482.606 2.999 0 40 JFAB COc1ccc(C(=O)N2CCN(c3nc4sc5c(c4c(=O)n3C)CCCC5)CC2)cc1OC 12323100 YFQRXUZLXRERLC-UHFFFAOYSA-N 468.579 2.853 0 40 JFAB O=C(CN1C[C@@H](C(=O)N2CCOCC2)Oc2ccccc21)Nc1ccccc1Br 12538438 QGMOIYYUGGRYMP-IBGZPJMESA-N 460.328 2.514 0 40 JFAB COCCNC(=O)[C@@H](c1ccc(C)o1)N(C(=O)C(=O)Nc1ccc(F)cc1)c1ccc2c(c1)OCO2 12641625 VHSBNPDCBQSFQE-JOCHJYFZSA-N 497.479 2.931 0 40 JFAB C[C@H](NC(=O)[C@@H](C)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccc(F)cc1 12794687 YCEPPQLCGUDLGB-DLBZAZTESA-N 451.539 2.927 0 40 JFAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)[C@@H]1CCCN(C(=O)Nc2ccccc2)C1 12802951 JGISVGPLMAYRGQ-TZIWHRDSSA-N 487.626 2.762 0 40 JFAB O=C(CN1CCN(S(=O)(=O)c2cccnc2Cl)CC1)Nc1ccc(OC(F)(F)F)cc1 12920401 TZFAJAYGODRSSA-UHFFFAOYSA-N 478.880 2.579 0 40 JFAB Cc1ccc2nc(CN3CCN(c4cnn(-c5ccccc5)c(=O)c4Cl)CC3)cc(=O)n2c1 12972468 NFMZHJWFHFMTCR-UHFFFAOYSA-N 462.941 2.524 0 40 JFAB COc1cc(Br)c(CC(=O)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)cc1OC 13001068 FEJPTFBSBVYXPS-UHFFFAOYSA-N 494.361 2.931 0 40 JFAB O=C(c1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1)N1CCN(c2ncccn2)CC1 13039086 JZXHLUMBFJYMJY-UHFFFAOYSA-N 457.943 2.893 0 40 JFAB Cn1c(CCC(=O)Nc2ccc(Cl)cc2F)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 13096297 CERJIIOVMARREH-UHFFFAOYSA-N 480.949 2.958 0 40 JFAB Cn1c(-c2ccncc2)nn(CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c1=S 13148944 ZJHQRJADYFFREP-CXUHLZMHSA-N 456.597 2.589 0 40 JFAB CC[C@H](C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1ccc(F)cc1 13502856 WGQOJRCIYQUUOA-OAQYLSRUSA-N 473.526 2.825 0 40 JFAB CC(=O)N[C@@H](Cc1ccccc1)C(=O)NC1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 13565579 JJZOYTFNIKKUTJ-VWLOTQADSA-N 479.602 2.857 0 40 JFAB COc1ccc(S(=O)(=O)NCCCc2ccc(Cl)cc2)cc1C(=O)N1CCOCC1 13648155 JEJBFMZLHUMFFX-UHFFFAOYSA-N 452.960 2.732 0 40 JFAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)[C@H]2CCCN(S(C)(=O)=O)C2)c1 14250581 JBRREUVXWUBXSH-KRWDZBQOSA-N 495.623 2.521 0 40 JFAB Cc1cccc(-n2c(C)nnc2SCC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1 19060344 JWDNTIPLRMCDKM-UHFFFAOYSA-N 485.635 2.650 0 40 JFAB CCC(=O)Nc1cc(S(=O)(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)ccc1OC 20033328 UQFJLRINKCGYDI-UHFFFAOYSA-N 495.623 2.697 0 40 JFAB COc1ccccc1N1CCN(C(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)CC1 20888268 LUFSWXPRFZUJLY-UHFFFAOYSA-N 472.611 2.508 0 40 JFAB CCN(CC)S(=O)(=O)c1cc(Cl)ccc1OCC(=O)NCc1ccc2c(c1)OCO2 22248921 SVVAVTAFVVDFSZ-UHFFFAOYSA-N 454.932 2.794 0 40 JFAB COc1cc(C(=O)N2CCN(C)CC2)c(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1OC 22254135 DHDBWELHVZNLMH-UHFFFAOYSA-N 482.002 2.711 0 40 JFAB O=C(Nc1cc(S(=O)(=O)N2CCCC2)ccc1O)c1ccc(CSc2ncn[nH]2)cc1 22279298 YLRZJUQCYHLVBV-UHFFFAOYSA-N 459.553 2.839 0 40 JFAB COC(=O)c1cc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc(C(=O)OC)c1 22458272 LHXHFOYJJANCQF-AWEZNQCLSA-N 494.953 2.953 0 40 JFAB CCOC(=O)c1c(C)oc2nc(COC(=O)c3sc4nc(C)[nH]c(=O)c4c3C)nc(N)c12 23076102 YBEDNXPOMYSOOF-UHFFFAOYSA-N 457.468 2.562 0 40 JFAB COc1cc(F)c(S(=O)(=O)Nc2c(C(=O)N3CCOCC3)oc3ccccc23)cc1OC 23144436 LFTOKZQVYFTFIW-UHFFFAOYSA-N 464.471 2.862 0 40 JFAB Cc1nc2c(C(=O)NC[C@H]3CCCO3)nc(-c3ccc(F)cc3)cc2n1[C@@H]1CCS(=O)(=O)C1 32616491 VWTPMWSWQSREKN-QZTJIDSGSA-N 472.542 2.814 0 40 JFAB COCCCN1C(=O)c2ccc(C(=O)N[C@H](c3cccc(F)c3)c3nccn3C)cc2C1=O 32842292 QHTFNIWWCOSXIY-HXUWFJFHSA-N 450.470 2.711 0 40 JFAB Cc1cnc2c(S(=O)(=O)N3CCN(S(=O)(=O)c4ccc(F)c(F)c4F)CC3)cccc2c1 32905378 HNGPHZMYWDLARQ-UHFFFAOYSA-N 485.509 2.656 0 40 JFAB CCN1CCN(C(=O)COc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2Cl)CC1 33516345 PLLTXLHRIFAAOO-QGZVFWFLSA-N 466.003 2.922 0 40 JFAB CCOc1ccc(CNC(=O)c2cnc(N3CCN(c4cccc(OC)c4)CC3)nc2N)cc1 67336633 LUPUQQIDSDTHIP-UHFFFAOYSA-N 462.554 2.723 0 40 JFAB CCn1cc(C(=O)NCc2ccco2)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1 67338552 TZCZBKVWFRVUNM-UHFFFAOYSA-N 471.583 2.554 0 40 JFAB CCOC(=O)c1cccc(NC(=O)Cn2nnc(C(=O)Nc3cc(OC)ccc3OC)c2C)c1 71327342 ASXFTCFQURWVDY-UHFFFAOYSA-N 467.482 2.671 0 40 JFAB COC(=O)[C@@H]1[C@@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3ccc(OC(C)C)cc3)c(=O)n12 100870438 LSTRBEJFPJHQQQ-OWTFWBMBSA-N 464.543 2.646 0 40 JFAB CCOc1ccc(-c2noc(CN3N=N[C@H]4C(=O)N(c5ccc(F)cc5)C(=O)[C@@H]43)n2)cc1OC 101271015 MUQXIPDIRIYWFS-RTBURBONSA-N 466.429 2.776 0 40 JFAB C1=C[C@@H]2NC(SCC3=CN4C=CC=C[C@@H]4N3)=C(SCC3=CN4C=CC=C[C@@H]4N3)N[C@@H]2C=C1 103022190 WWJKOVUBQNVWGY-CIAFKFPVSA-N 462.648 2.948 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)OCC(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)c2)C[C@@H](C)O1 108855205 BYLRACUWOMCBFA-HUTLKBDOSA-N 466.600 2.582 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 223005975 PULHIDJRVLWIPY-FQEVSTJZSA-N 466.003 2.822 0 40 JFAB COc1cccc(CN(C(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)[C@H](C)C(=O)NC(C)(C)C)c1 223050564 XMSNWUBRFBXQKR-UIFIKXQLSA-N 469.582 2.668 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 223430865 QEUQOMRVBPNHKF-JOCHJYFZSA-N 475.611 2.631 0 40 JFAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 223486309 QWENGVOYLJEOPI-GOSISDBHSA-N 493.601 2.934 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 223753250 UASNSIBWBKZOSH-KRWDZBQOSA-N 481.018 2.506 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 224207622 XFBAAPTUHJVLIK-JOCHJYFZSA-N 474.627 2.551 0 40 JFAB Cc1cc(OCC(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)cc(C)c1Br 224233973 FUMSLOIMIYXSOD-UHFFFAOYSA-N 485.400 2.890 0 40 JFAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 225036263 XFUZXVNSGWGOSP-NRFANRHFSA-N 495.623 2.663 0 40 JFAB COc1ccc(CNS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1OC 225162298 JNPVOZNOUSGYCU-UHFFFAOYSA-N 468.944 2.940 0 40 JFAB COc1ccccc1N(CC(=O)N(Cc1ccccc1C)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O 225486178 BGDHKQLCQSPZMJ-IBGZPJMESA-N 475.611 2.712 0 40 JFAB CCc1ccc(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1 225689332 VSSJCJCQBYVKRV-FQEVSTJZSA-N 473.639 2.999 0 40 JFAB CCOC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2)cc1 408655373 CTNNRRKHZPARFC-BSWISCRUSA-N 488.496 2.970 0 40 JFAB COC[C@H]1CCCN(C(=O)CN2CCC3(CCCCc4ccccc4OCCNC3=O)CC2)C1 643558046 ARTWMCMNMPIJML-QFIPXVFZSA-N 471.642 2.875 0 40 JFAB Cc1cc(F)ccc1C(=O)N1CC2(C1)[C@@H](C(=O)N1CCOCC1)c1ccccc1C(=O)N2C(C)C 1549166350 DBBUSPZOFIZFHX-HSZRJFAPSA-N 479.552 2.836 0 40 JFAB Cc1ccccc1C(=O)N1CC2(C1)[C@@H](C(=O)N1CCOCC1)c1ccccc1C(=O)N2C(C)C 1549166469 FBMOSAYORHNBBG-HSZRJFAPSA-N 461.562 2.696 0 40 JFAB O=C(CSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2o1)Nc1c(F)cccc1F 2651618 ZWNONAMYCCTMQE-UHFFFAOYSA-N 469.491 2.858 0 40 JFAB CCN(C(=O)COC(=O)c1cc(-c2ccc(C)o2)nc2ccccc12)[C@@H]1CCS(=O)(=O)C1 3360353 IHHCUYNESCIBJS-MRXNPFEDSA-N 456.520 2.996 0 40 JFAB CCOC(=O)N1CCN(C(=O)CSCC(=O)Nc2nc(-c3ccc4c(c3)OCO4)cs2)CC1 4100944 UWTSACVETMMCEI-UHFFFAOYSA-N 492.579 2.511 0 40 JFAB COc1cc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@@H]2C(=O)c2cccs2)cc(OC)c1OC 6906461 FXBXTDPHFFHMSE-DEYYWGMASA-N 460.430 2.878 0 40 JFAB COc1ccc(-c2ccc3c(c2)C(=O)N2C[C@@H](NC(=O)c4cccnc4)C[C@H]2C(=O)N3)c(OC)c1 8296929 NMZMIOXLJLFXQO-JTSKRJEESA-N 472.501 2.731 0 40 JFAB biogenic,in-vitro O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O 8876298 IRCQFUHIQSERPP-BJKOFHAPSA-N 496.523 2.767 0 40 JFAB biogenic CN1C(=O)N(C)C(=O)C2(Cc3cc(NC(=S)NCCc4ccccc4)ccc3N3CCC[C@H]32)C1=O 9128756 ZQEUPCOQBWLPTM-NRFANRHFSA-N 491.617 2.777 0 40 JFAB COc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)c1OCC(=O)O 9234108 ZHLAJKOFLRIDSQ-REZTVBANSA-N 486.458 2.562 0 40 JFAB COc1ccc(C2=NO[C@H]3[C@@H]2[C@H]2O[C@@H]3[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]23)c(OC)c1 9266697 SNDOWCOAJYNMRL-LLGWXDCBSA-N 454.866 2.663 0 40 JFAB CN(Cc1ccccc1)c1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Br)cc1 9424083 XSYWMURCOHJLMQ-UHFFFAOYSA-N 468.355 2.881 0 40 JFAB O=C(COC(=O)CNC(=O)c1ccc2c(c1)OCO2)Nc1c(Cl)cccc1C(F)(F)F 9464611 MIMOEFDLNXXKFZ-UHFFFAOYSA-N 458.776 2.999 0 40 JFAB C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N(C)CC(=O)Nc1cccc(F)c1 9544649 IVDSWEUUFDWVIE-MRXNPFEDSA-N 462.547 2.508 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCN(CC(=O)Nc3ccccc3N3CCCC3)CC2)cc1 9548695 GQTKXXKAXWGABQ-UHFFFAOYSA-N 456.612 2.930 0 40 JFAB COc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)NC4CCCCC4)nn23)cc1 9578615 KRNAIWOTBFESCT-UHFFFAOYSA-N 468.583 2.646 0 40 JFAB CCCn1c(N)c(C(=O)CSc2nc3scc(-c4cccs4)c3c(=O)[nH]2)c(=O)[nH]c1=O 9594496 HRDOZMMZEDNWLL-UHFFFAOYSA-N 475.577 2.530 0 40 JFAB CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2c1CC[C@H](C)C2 9599737 WBPGVACYPFQAID-AWEZNQCLSA-N 477.608 2.506 0 40 JFAB COc1ccc(C(=O)NCC2(N3CCCCC3)CCCCC2)cc1S(=O)(=O)N1CCOCC1 9619051 SLVROPBJHMRRMB-UHFFFAOYSA-N 479.643 2.635 0 40 JFAB CCOc1ccc(NC(=O)CN(C)Cc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCCC1 9728208 TUNGDZRGGUUZNZ-UHFFFAOYSA-N 475.567 2.669 0 40 JFAB O=S(=O)(NC[C@H](c1ccco1)S(=O)(=O)c1cccs1)c1ccc2c(c1)OCCO2 9741298 MCNFRGSIONSGGL-QGZVFWFLSA-N 455.535 2.606 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)Nc2ccc(F)cc2F)cc1 9745007 HWULVEIFZPZLNQ-KRWDZBQOSA-N 465.522 2.961 0 40 JFAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCC(=O)NC(=O)NC2CCCC2)cc1 10445322 OPRXTHLHYIHOBC-UHFFFAOYSA-N 473.551 2.827 0 40 JFAB COc1ccc(CC(=O)Nc2c(C)nn(-c3ccccc3)c2C)cc1S(=O)(=O)N1CCOCC1 11059864 UHKBKAJWMPGDSG-UHFFFAOYSA-N 484.578 2.700 0 40 JFAB C[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)NC3CCN(C(=O)c4ccco4)CC3)cc2)C1 11528467 QJWXDTFFWCPNKM-QGZVFWFLSA-N 459.568 2.735 0 40 JFAB C[C@H]1CCCN(S(=O)(=O)c2ccc(C(=O)NC3CCN(C(=O)c4ccco4)CC3)cc2)C1 11528471 QJWXDTFFWCPNKM-KRWDZBQOSA-N 459.568 2.735 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)NCCCCOc2ccc(F)cc2)CC1 12392917 HNZVKPMRZBNKQB-UHFFFAOYSA-N 453.536 2.807 0 40 JFAB O=C(NCCCN1CCCC1=O)c1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1 12521022 MUKVJJCNKJJAMG-UHFFFAOYSA-N 480.384 2.992 0 40 JFAB O=C(c1cn(-c2ccccc2)nc1-c1cccs1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 12676628 AUXCGXMTUXWCGX-GOSISDBHSA-N 456.593 2.546 0 40 JFAB CNS(=O)(=O)Cc1ccccc1CNC(=O)c1ccc(OCc2c(C)noc2C)c(OC)c1 12891314 HSOMZEHTHXUUQN-UHFFFAOYSA-N 473.551 2.858 0 40 JFAB CCN(C(=O)CN(Cc1ccco1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O)C1CCCCC1 12943669 YBMSRRFDDCDCBC-UHFFFAOYSA-N 479.581 2.948 0 40 JFAB C[C@H](OC(=O)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)C(=O)NC12CC3CC(CC(C3)C1)C2 12975609 HFGDIJCAYRPFJX-MJNGZCNESA-N 499.633 2.864 0 40 JFAB COc1ccccc1C[C@H](NC(C)=O)C(=O)NC1CCN(C(=O)c2ccc(Cl)cc2)CC1 13085240 YMZUXWYTUVYTOR-NRFANRHFSA-N 457.958 2.817 0 40 JFAB COc1ccccc1CCC(=O)O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 13097810 SXSSYFSBERPQAO-QGZVFWFLSA-N 460.552 2.983 0 40 JFAB CCOC(=O)c1ccc(NC(=O)CN(c2ccc(OC)c(OC)c2)S(C)(=O)=O)c(C)c1 13676610 AEQZLMKPZOTEEJ-UHFFFAOYSA-N 450.513 2.594 0 40 JFAB Cc1c(NC(=O)Cn2nnnc2-c2ccc(Br)cc2)c(=O)n(-c2ccccc2)n1C 13942629 LAUHIUQDAUJLJJ-UHFFFAOYSA-N 468.315 2.539 0 40 JFAB C[C@H](Sc1nnc(C2CC2)n1Cc1ccccc1)C(=O)Nc1cccc(S(N)(=O)=O)c1 14129118 XJRHYKCLDXDOLK-AWEZNQCLSA-N 457.581 2.971 0 40 JFAB CCOc1ccc(N[C@H](C)C(=O)N2CC(=O)Nc3ccccc32)cc1S(=O)(=O)N1CCCC1 15490068 OMJWLDGQFGCPSQ-MRXNPFEDSA-N 472.567 2.656 0 40 JFAB O=C1[C@@H]2[C@@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1CCc1ccccc1 15959383 WIQJMTBNUZQGRM-QUIZSENMSA-N 467.525 2.598 0 40 JFAB biogenic C[C@H](OC(=O)c1cccc(S(=O)(=O)N2CCCC[C@H]2C)c1)C(=O)N1CC(=O)Nc2ccccc21 16982435 UNPGIFSMTZIOLB-SJORKVTESA-N 485.562 2.780 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)N2CCN(CCOc3ccccc3)CC2)cc1 18826818 KVTRZKQDRTXBSI-NTCAYCPXSA-N 471.623 2.954 0 40 JFAB CCN(CC)CCCNC(=O)NC[C@H]1CCC[C@@H](CNC(=O)NCCCN(CC)CC)C1 19015492 YYFCLJLNIZFXFY-SZPZYZBQSA-N 454.704 2.855 0 40 JFAB CCN1CCN([C@H](c2cc3ccc(OC)cc3[nH]c2=O)c2nnnn2C2CCCCC2)CC1 19940388 AVJMVZKLEAMIDM-JOCHJYFZSA-N 451.575 2.755 0 40 JFAB Cc1c(NC(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)c(=O)n(-c2ccccc2)n1C 20236972 GCRXXLXIOAGMBH-UHFFFAOYSA-N 493.383 2.652 0 40 JFAB OC[C@@H]1O[C@H](CNCc2cccc(Cl)c2)[C@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)[C@@H]1O 20465483 XTMSCOKPLFPWQV-WZYRSQIMSA-N 499.961 2.760 0 40 JFAB biogenic,in-vitro CCN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc1)S(C)(=O)=O 20491829 FQXDNSUQKVBROX-UHFFFAOYSA-N 489.579 2.624 0 40 JFAB CCN(CC)C(=O)c1ccc(NC(=O)COC(=O)c2ccc(=O)n(Cc3ccccc3)n2)cc1 21276793 BDEOFZZDWVEQKL-UHFFFAOYSA-N 462.506 2.569 0 40 JFAB COc1ccc(N2C(=O)N(CC(=O)NC3CCCC3)c3ccccc3S2(=O)=O)cc1OC 21657801 BPBREXGVZFKZLZ-UHFFFAOYSA-N 459.524 2.898 0 40 JFAB Cc1cccc(C)c1NC(=O)CN1CCN(CC(=O)Nc2ccc3c(c2)OCCCO3)CC1 22790992 UXCQVFZOPXTZON-UHFFFAOYSA-N 452.555 2.660 0 40 JFAB CCN(c1ccccc1)S(=O)(=O)c1ccc(N2CCN(C(=O)Cc3nc(C)cs3)CC2)nc1 23994637 UNWSBKUWQBVCCU-UHFFFAOYSA-N 485.635 2.953 0 40 JFAB Cc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1S(=O)(=O)N1CCCCC1 25330010 LZWFDAHYNLSOOX-UHFFFAOYSA-N 485.606 2.856 0 40 JFAB CC(C)(C)NC(=O)CN1CCN(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)CC1 36447661 OARCDXUJUCKUBN-UHFFFAOYSA-N 495.653 2.912 0 40 JFAB COc1ccc(C2=NN(C(=O)COC(=O)[C@@H]3CS[C@]4(C)CCC(=O)N34)[C@H](c3ccco3)C2)cc1 40158997 PPILJHFXDVVWSW-AXHZCLLHSA-N 483.546 2.963 0 40 JFAB Cc1cccc(Cn2c(N3CCN(Cc4ccccc4Cl)CC3)nc3c2c(=O)[nH]c(=O)n3C)c1 56952644 CWGGFYDRQKZSCM-UHFFFAOYSA-N 478.984 2.756 0 40 JFAB CCOc1ccc([C@@H]2NC(=O)NC(CN3CCN(c4ccccc4F)CC3)=C2C(=O)OC)cc1 57415409 LGXCEROHMBHZGW-QHCPKHFHSA-N 468.529 2.828 0 40 JFAB CON(C)S(=O)(=O)c1cc(C(=O)Nc2cccc(CN3CCN(C)CC3)c2)ccc1Cl 58065406 DDIUEUJKFGACFT-UHFFFAOYSA-N 466.991 2.522 0 40 JFAB CSc1ccc([C@H]2NC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C3=C2C(=O)OC3)cc1 71326876 UUHIWGMSJCOVND-HXUWFJFHSA-N 453.476 2.653 0 40 JFAB COc1cccc2s/c(=N/C(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)cc3)n(C)c12 100846706 XQKJTDBGZLMOSF-IWTQRCOGSA-N 475.592 2.787 0 40 JFAB CCOC(=O)C[C@@]12C(=O)NCCN1[C@@H](c1ccc(Cl)cc1)[C@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]12 101452053 WVCLOWQJSRKPPN-IMIIHFCZSA-N 495.963 2.633 0 40 JFAB CNC(=O)c1cccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@H]4C)nc3n2)c1 115560110 JUSFANSTBFGBAF-DLBZAZTESA-N 462.554 2.502 0 40 JFAB in-vitro Cc1c(Br)ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3)C2)c1C 138862741 RXZSUVFMLAZAKQ-MRXNPFEDSA-N 488.338 2.741 0 40 JFAB CCOC(=O)c1cc(NC(=O)CN(c2cc(OC)ccc2OC)S(C)(=O)=O)ccc1Cl 216299244 QLVSPQUBPWSQLD-UHFFFAOYSA-N 470.931 2.939 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O 222483913 WHUIPSBJVADNJW-IBGZPJMESA-N 475.611 2.713 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 223387057 IMPJYESRPZBJFZ-OAQYLSRUSA-N 475.611 2.631 0 40 JFAB CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 224965450 GVQCPNSEZNMHDW-ZRBLBEILSA-N 467.610 2.950 0 40 JFAB CSc1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@H]3COc4ccccc4O3)CC2)cc1 225271860 RYMBQQRZRSPHQO-KRWDZBQOSA-N 462.593 2.765 0 40 JFAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCSc2nc(C)n[nH]2)Cc2ccc(F)cc2)cc1 226027440 VKNRRWFMDHDXRP-UHFFFAOYSA-N 477.587 2.660 0 40 JFAB COC(=O)[C@@H]1CN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c2ccccc2O1 226077753 RXIHPFZLGOYRJC-QRWLVFNGSA-N 478.954 2.708 0 40 JFAB CC(=O)N1CCN(CC(=O)Nc2ccc3c(c2)oc(=O)n3C)C[C@H]1c1ccc(C(F)(F)F)cc1 257316100 VEDBPBKSGKEAIK-IBGZPJMESA-N 476.455 2.994 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 408629390 AHYZYFWHHMLBGW-UHFFFAOYSA-N 470.931 2.857 0 40 JFAB COc1cc(/C=c2/sc3nc4ccccc4n3c2=O)cc(I)c1OC(C)=O 408762274 JXESXACBXUHCFI-CXUHLZMHSA-N 492.294 2.995 0 40 JFAB CS(=O)(=O)N[C]1Nc2ccc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc2S1 409419471 FTAUOLSYDUXJIN-UHFFFAOYSA-N 451.981 2.816 0 40 JFAB COc1ccc([C@@H](CC(=O)NCc2nc(-c3cccnc3)no2)c2oc(C)cc(=O)c2O)cc1 1547139734 ZDDAIPVLYHTNTQ-GOSISDBHSA-N 462.462 2.946 0 40 JFAB biogenic Cc1cc2n(n1)C1(CCN(S(=O)(=O)c3cc(F)cc(F)c3)CC1)CC(=O)N2CC1CC1 1772596393 DABGZTHVGLCDMS-UHFFFAOYSA-N 450.511 2.796 0 40 JFAB Cc1cc(NC(=O)[C@H]2[C@@H]3C(=O)N(CCC(C)C)[C@H](C(=O)NCc4ccccc4)[C@@]34C=C[C@]2(C)O4)no1 1380917 KTRDUBAGADPKCC-JIKAXIMKSA-N 492.576 2.825 0 40 JFAB COc1ccccc1N1CCN(C(=O)c2ccc3c(=O)n(CCc4ccccc4)c(=O)[nH]c3c2)CC1 4766506 QPVQXEDHJNJKFX-UHFFFAOYSA-N 484.556 2.904 0 40 JFAB C[C@@H](CCc1ccco1)NC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 8750188 CVMKPRSZMCGDAW-KRWDZBQOSA-N 482.002 2.684 0 40 JFAB CCCn1c(S[C@H](C)C(=O)NCc2ccc(OC)cc2)nc2cc(S(N)(=O)=O)ccc21 8778606 LBFJFRYUSYBXPT-CQSZACIVSA-N 462.597 2.899 0 40 JFAB NC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCCC2)cc1 9221414 QEQYFLXNZHYENS-UHFFFAOYSA-N 456.568 2.813 0 40 JFAB Cn1c(=O)n(C)c2cc(NC(=O)CCCN(c3cccc(Cl)c3)S(C)(=O)=O)ccc21 9226341 SDWZMUSBHGTXSL-UHFFFAOYSA-N 450.948 2.715 0 40 JFAB CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1nnc(C2CC2)s1 9328925 SDRFDFSWWWDGDX-UHFFFAOYSA-N 457.585 2.996 0 40 JFAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)COC(=O)c1ccccc1NC(=O)c1ccco1 9337186 PEPMMMIZVKIODY-LJQANCHMSA-N 450.447 2.589 0 40 JFAB O=C(Cc1cccs1)Nc1ccc(S(=O)(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1 9391647 VFXGSWPQUNWDNJ-SJORKVTESA-N 469.588 2.899 0 40 JFAB COc1ccc(CNC(=O)CSc2nnc([C@H](C)NC(=O)c3ccccc3F)n2C)cc1 9505038 LEKRHLBMRZORER-AWEZNQCLSA-N 457.531 2.862 0 40 JFAB CCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)COc1ccc2c(C)cc(=O)oc2c1 9661915 KXGYTMWWEGBXEJ-UHFFFAOYSA-N 479.533 2.804 0 40 JFAB O=C(CSc1nnc(Cc2ccccc2)o1)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 9721504 YIKAZXGHZHARJW-LJQANCHMSA-N 457.577 2.968 0 40 JFAB COc1ccc(CCNC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc1OC 10516574 YBSCFVAIETWUKA-UHFFFAOYSA-N 478.475 2.736 0 40 JFAB CCOc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C(=O)OC)CC2)c2ccc(F)cc2)cc1 10542096 ZYEYALAHGYMMMF-UHFFFAOYSA-N 478.542 2.831 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)CNc3ccc(F)c(F)c3F)cc2)C[C@H](C)O1 11041462 GRSYOXJCXLZJAQ-STQMWFEESA-N 457.474 2.952 0 40 JFAB Cn1cnc2c1c(=O)n(CCCSc1nnc(-c3cccs3)n1Cc1ccccc1)c(=O)n2C 12583131 PTMXKZTVVRJJIT-UHFFFAOYSA-N 493.618 2.984 0 40 JFAB O=C(CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CC=C(c2ccccc2)CC1 12930827 WVTLNGCDCMBICT-UHFFFAOYSA-N 457.571 2.838 0 40 JFAB COCCNC(=O)[C@@H](c1ccccc1F)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 13509083 XUSXHBZLHCKHGU-HSZRJFAPSA-N 465.485 2.696 0 40 JFAB CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)NCc1ccco1 13627200 SQRLBNVICWLKHW-FIKGOQFSSA-N 479.574 2.667 0 40 JFAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCN2CCOCC2)c2ccc(Cl)cc2C)cc1 13945720 SDRGLIONJVSREC-UHFFFAOYSA-N 466.003 2.601 0 40 JFAB Cc1c(C(=O)Nc2ccc(S(=O)(=O)NCCCN3CCOCC3)cc2)oc2ccccc12 14196563 BIHYEAGLFOERHK-UHFFFAOYSA-N 457.552 2.994 0 40 JFAB COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)N2CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1C 14241339 WDJPUNPBBLQZIB-GOSISDBHSA-N 461.584 2.694 0 40 JFAB CCCn1nc(C(=O)N(Cc2nc3ccccc3c(=O)[nH]2)C[C@H]2CCCO2)c2ccccc2c1=O 14572452 IBVMPZNCPOBMQS-QGZVFWFLSA-N 473.533 2.864 0 40 JFAB CCCCn1c(N)c(N(CC(C)C)C(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)c(=O)[nH]c1=O 14669874 APFUWMSXJMEKRF-UHFFFAOYSA-N 487.576 2.599 0 40 JFAB CCNC(=O)C[C@H]1C(=O)N(Cc2cccs2)C(=S)N1CCc1ccc(OC)c(OC)c1 15321386 WOVRZGFKFKBWGE-KRWDZBQOSA-N 461.609 2.832 0 40 JFAB O=C(CCNC1=NS(=O)(=O)c2ccccc21)OCC(=O)N(Cc1ccccc1)Cc1ccccc1 16045617 JLNJEARNCMVXJT-UHFFFAOYSA-N 491.569 2.887 0 40 JFAB COc1ccc(Cn2c(=O)[nH]c(O)c([C@H]3NCCc4c3[nH]c3ccc(Cl)cc43)c2=O)cc1 20622958 XYZSQLFWBMTQON-HXUWFJFHSA-N 452.898 2.669 0 40 JFAB biogenic CCN(CC)C1=NC(=O)[C@H](CC(=O)Nc2cccc(C(=O)O[C@@H](C)C(=O)NC(C)(C)C)c2)S1 21604851 ABGGRMYKLSQYMX-YOEHRIQHSA-N 476.599 2.815 0 40 JFAB COC(=O)c1c(NC(=O)CN2CCC[C@H]2C(=O)NCc2ccco2)sc2c1CC[C@H](C)C2 31557766 JZXPRGIHBYZVML-YOEHRIQHSA-N 459.568 2.972 0 40 JFAB CO[C@@]12C[C@@H]3[C@@H]([C@H](C)C1=CC(=O)O2)[C@@H](O)[C@@H](OC(C)=O)[C@H]1C(C)(C)[C@@H](OC(C)=O)CC[C@@]31C 35465160 MIFAMIONJNEQDA-OYTKCEPISA-N 464.555 2.765 0 40 JFAB biogenic,in-vitro O=C(NCc1ccccc1)C(=O)NC[C@H](c1ccco1)N1CCN(c2ccc(F)cc2)CC1 56945401 BOYUZNLIFAKHLE-JOCHJYFZSA-N 450.514 2.715 0 40 JFAB COC(=O)C1=C(CN2CCN(C(=O)OC(C)(C)C)CC2)NC(=O)N[C@@H]1c1cccc(Cl)c1 57415120 QMFSSTHKDZMXKL-GOSISDBHSA-N 464.950 2.674 0 40 JFAB COc1ccc(NC(=O)Cn2nc3n(Cc4ccc(F)cc4)c(=O)c4ccccc4n3c2=O)cc1 64580753 WQSBXWOMTOPOCA-UHFFFAOYSA-N 473.464 2.646 0 40 JFAB O=C(c1ccc2[nH]ccc2c1)N1CCN(C(=O)c2nnn3c2CO[C@H](c2ccccc2)C3)CC1 97112441 RHCJNWAAQCYSLU-QFIPXVFZSA-N 456.506 2.629 0 40 JFAB Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)N[C@H](C)C(=O)NCCc3ccccc3)CC2)cc1 101450265 WDMYOYPJGQYGAQ-MZYLBHOOSA-N 485.650 2.943 0 40 JFAB O=C(CN1C(=O)[C@H]2CCCC[C@H]2C1=O)OCC(=O)N(CCc1ccccc1)Cc1ccccc1 102270832 RWRWQGXCGNWKDT-ZRZAMGCNSA-N 462.546 2.976 0 40 JFAB CC[C@H]1CCCCN1c1nc(=O)c2c([nH]1)NC(=O)C[C@H]2C(=O)Nc1cc(OC)ccc1OC 139118625 CXCITGVSQUWLOC-DZGCQCFKSA-N 455.515 2.621 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 222820297 QTFAGEIFMNPXNF-QGZVFWFLSA-N 479.574 2.544 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 222945972 FJIYLYSAKZXDPZ-LJQANCHMSA-N 469.966 2.799 0 40 JFAB O=C(Nc1nnc(S(=O)(=O)N2CCN(c3ccccc3)CC2)s1)c1ccccc1Cl 225120283 PGXJKGKNDZKNEM-UHFFFAOYSA-N 463.972 2.955 0 40 JFAB C[C@@]12C=C[C@@]3(O1)[C@H](C(=O)N(C[C@@H]1CCCO1)[C@H]3C(=O)NC1CCCCC1)[C@@H]2C(=O)Nc1ccccc1 245229941 IQXXIQQEQWOUFK-AIVPMWHISA-N 493.604 2.794 0 40 JFAB COc1ccc([C@H]2CN(C(C)=O)CCN2C(=O)c2ccccc2OCCN2CCCC2=O)cc1 257236119 HAWAZPDLZJHAFY-HSZRJFAPSA-N 465.550 2.742 0 40 JFAB CCC(CC)C(=O)N1CCO[C@](COc2cccc(Cl)c2)(CC(=O)N2CCN(C)CC2)C1 257261655 LIHLKFAEROCNCP-XMMPIXPASA-N 466.022 2.917 0 40 JFAB CC(=O)N[C@@]12CN(C)CC[C@@H]1[C@@H](c1ccccc1)N(C(=O)c1ccnc(-c3cnn(C)c3)c1)C2 257291833 QIUNFVPYKCGRKW-QIGHUWCUSA-N 458.566 2.506 0 40 JFAB Cc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NC[C@@H](C)O)CC3=O)cc2)cc1Cl 408616394 YNUUCXVKHGEFNA-CVEARBPZSA-N 459.930 2.516 0 40 JFAB CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccc(OC)cc3)c2=O)=N[C@@H]1c1ccc2c(c1)OCO2 408729130 ASXLSPDAEJBPRC-VMOHIOPYSA-N 478.526 2.645 0 40 JFAB COc1ccc(CN2CCOC[C@](O)(COc3ccc(C)cc3)C2)cc1OCCn1ccnc1 585274981 SNSSGKKPIDAPBH-SANMLTNESA-N 467.566 2.921 0 40 JFAB CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)CN3CCC(C)CC3)CCO2)C1=O 643556482 KHIZXRCJSRZCBK-MHZLTWQESA-N 471.642 2.970 0 40 JFAB O=C(c1cccs1)N1CCC(c2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)no2)CC1 1359409 FELPUFXZXLPSNJ-UHFFFAOYSA-N 488.591 2.839 0 40 JFAB CCOC(=O)[C@]1(C(F)(F)F)N=C(c2cccc(C(F)(F)F)c2)OC(N2CCOCC2)=N1 2257410 MCIBQDAAZVELAE-INIZCTEOSA-N 453.339 2.992 0 40 JFAB Cc1sc2ncnc(OCC(=O)N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)c2c1C 2619942 VHCWLAJWEUHYAG-UHFFFAOYSA-N 480.999 2.873 0 40 JFAB aggregator COc1ccc(C(=O)O[C@@H](C)C(=O)NCC2CCCCC2)cc1S(=O)(=O)N1CCCC1 8881501 WQGOZFHTJZEGLY-INIZCTEOSA-N 452.573 2.722 0 40 JFAB CCOC(=O)c1ccc(NC(=O)[C@@H]2C[C@@H]([C@@H](C)O)N[C@]23C(=O)Nc2c3ccc(C)c2C)cc1 8971698 JKOSDNYQCOIACX-XHGXUTKZSA-N 451.523 2.625 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCC(=O)Nc3cccc(Cl)c3)C2)cc1 9134777 ZOFFOOWUVNWXGJ-MRXNPFEDSA-N 479.986 2.894 0 40 JFAB Cc1cccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nnc2N2CCOCC2)c1 9208654 WEUTUUYSLVOVBC-UHFFFAOYSA-N 467.551 2.914 0 40 JFAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)Cn1nnc(-c2ccccc2C)n1 9492689 MRNLXPTVYSYSBS-UHFFFAOYSA-N 466.542 2.921 0 40 JFAB Cc1noc(C)c1COc1ccc(C(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)cc1 9883680 VYVSZFMOTMTBJK-UHFFFAOYSA-N 479.562 2.898 0 40 JFAB COC(=O)c1ccccc1NC(=O)[C@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)C(=O)O 9972729 IPQBEXDAFLUQIS-NHCUHLMSSA-N 491.452 2.948 0 40 JFAB O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccccc1)NCc1ccc2c(c1)OCO2 10076734 NHIJQVSTLVMYIS-UHFFFAOYSA-N 452.532 2.965 0 40 JFAB COc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)c2ccc(Cl)cc2)c1 11024741 NEMLECPKXYJXND-UHFFFAOYSA-N 483.937 2.872 0 40 JFAB CC1CCN(c2ccc(NS(=O)(=O)c3ccc(N4C(=O)CCS4(=O)=O)cc3)cc2)CC1 11858379 GPYNZOUONVULMJ-UHFFFAOYSA-N 463.581 2.790 0 40 JFAB COc1cc([C@@H]2[C@H](C(=O)OCC(C)C)C(=O)C[C@@](C)(O)[C@@H]2C(=O)OCC(C)C)ccc1O 12661321 FJZKABHJGTZDRK-IUBSTNSRSA-N 450.528 2.839 0 40 JFAB biogenic Cc1ccccc1C(=O)NCC(=O)N1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1 14226848 RUJOIYUZJBTEFW-UHFFFAOYSA-N 462.472 2.527 0 40 JFAB COc1cc(/C=C2\N=C(c3ccc(C)c(C)c3)OC2=O)ccc1OCC(=O)N1CCOCC1 14248392 OYPGMTZPDARKAL-MOSHPQCFSA-N 450.491 2.894 0 40 JFAB CCn1c(SC[C@H](O)COc2cccc(C)c2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 15245422 LWMHAYNHUYEGFZ-GOSISDBHSA-N 491.635 2.918 0 40 JFAB O=C(CSc1nnc([C@H]2COc3ccccc3O2)o1)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 17659272 URNVGPWIPTUQSB-QFBILLFUSA-N 487.559 2.895 0 40 JFAB Cc1ccc(S(=O)(=O)Cn2nnnc2[C@H](CC(C)C)N2CCN(C(=O)c3ccco3)CC2)cc1 19211195 WOKHSXFBICVUEL-FQEVSTJZSA-N 486.598 2.551 0 40 JFAB COc1ccc(CC(=O)N2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1OC 19603516 WMRCMUDSKUDXCJ-UHFFFAOYSA-N 481.471 2.928 0 40 JFAB CCOC(=O)C1CCN(C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2cc(C)ccc2OC)CC1 22246859 QWGPOBUCMQPQMC-OAQYLSRUSA-N 488.606 2.695 0 40 JFAB CCS(=O)(=O)N(C)c1cc(OC)c(OC)cc1C(=O)N1CCN(c2ccc(F)cc2)CC1 22252910 VMMRQADUPBKHMC-UHFFFAOYSA-N 465.547 2.591 0 40 JFAB CN(C)[C@@H](CNC(=O)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1)c1ccco1 22381478 XZUGNXDEQGSATN-IBGZPJMESA-N 471.535 2.520 0 40 JFAB COCCn1c(-c2ccc(Cl)cc2)nn(CN2CCN(C(=O)[C@@H]3CCCO3)CC2)c1=S 23425422 MUBCBVYKEGHCJB-SFHVURJKSA-N 466.007 2.662 0 40 JFAB NC(=O)CC[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)N1CCN(C/C=C/c2ccccc2)CC1 23805031 MOMLPWKYLBAJBY-SNXGKTBFSA-N 468.985 2.562 0 40 JFAB O=C(CSc1nnc(NC[C@@H]2CCCO2)s1)N1CCN(C(=O)Nc2ccccc2)CC1 24506949 JPEQFBQDNJUVBS-INIZCTEOSA-N 462.601 2.597 0 40 JFAB Cc1cc(NC(=O)CSc2nnc(N3CCN(C(=O)c4cc(C)oc4C)CC3)s2)no1 35597073 WBJOFGUZMMWKDN-UHFFFAOYSA-N 462.557 2.738 0 40 JFAB O=C(O)Cn1cc([C@H](C(=O)O)N2CCN(Cc3ccncc3)CC2)c2ccc(Br)cc21 36366798 BYSKGKUCABBOLZ-OAQYLSRUSA-N 487.354 2.827 0 40 JFAB CCN(CC)C(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)n[nH]c3C)CC2)c1 40050211 UWAOZMRQCIAZGC-UHFFFAOYSA-N 461.588 2.548 0 40 JFAB C[C@@H]1CCCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccc(OC(F)(F)F)cc2)CC(=O)N3)C1 40388819 IHEWOQODZMQRBP-RISCZKNCSA-N 465.432 2.969 0 40 JFAB O=C(Nc1ncn(Cc2cccnc2)n1)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1 58142795 BPDJMFOPLLRSTA-UHFFFAOYSA-N 452.471 2.914 0 40 JFAB Cc1cc(S(=O)(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)ccc1-n1cnnn1 58163698 AKWFSIZOLFGFGQ-UHFFFAOYSA-N 450.528 2.756 0 40 JFAB CC1CCN([C@@H](CNC(=O)NCCc2ccc(S(N)(=O)=O)s2)c2cccs2)CC1 58171866 HOYGRTTYHNTVME-INIZCTEOSA-N 456.659 2.772 0 40 JFAB CCC(CC)CNC(=O)Cn1cc(I)c(=O)c(I)c1 78510987 SYUPLCGBKMTKML-UHFFFAOYSA-N 488.107 2.610 0 40 JFAB O=C(NCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)N1CCC(CN2CCOCC2)CC1 89779530 NHUUHPLJVCYUNQ-UHFFFAOYSA-N 497.606 2.971 0 40 JFAB CN1C(=O)c2cc(NC(=O)c3cccc(S(=O)(=O)N(C)C)c3)ccc2Oc2ncccc21 95478979 VPKZLNXZTJGBKO-UHFFFAOYSA-N 452.492 2.967 0 40 JFAB COc1ccc(CCN2C(=O)C[C@H](N3CCN(c4cccc(Cl)c4)CC3)C2=O)cc1OC 100069571 NCVLFUOKMHPEJS-FQEVSTJZSA-N 457.958 2.849 0 40 JFAB O=c1c(CN2CCCCCC2)coc(O)c1CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 101407562 VKXLCKILSBZKOR-UHFFFAOYSA-N 496.029 2.881 0 40 JFAB C[C@H](OC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)C(=O)N[C@H]1CCCC[C@@H]1C 104727760 MFNGCEZEFBZCAE-FTRWYGJKSA-N 454.564 2.853 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 222504300 SXJNAXSKANZPLD-KRWDZBQOSA-N 466.003 2.886 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1 222718984 UESNSOJPLRPBBL-HXUWFJFHSA-N 471.623 2.957 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 222981330 GPNXXDHJBYKXBS-QFIPXVFZSA-N 459.612 2.931 0 40 JFAB COc1ccc(CN(C(=O)COc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NCCO)cc1 223288976 IZPWSAAHEBFEHL-VWLOTQADSA-N 462.546 2.823 0 40 JFAB CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 223477031 WLSRAFYYXMUPAE-FQEVSTJZSA-N 496.029 2.711 0 40 JFAB COc1cccc(OCCNC(=O)[C@@H](C)N(c2cc(Cl)ccc2OC)S(C)(=O)=O)c1 224012328 UZQUCFFPEZIXTR-CQSZACIVSA-N 456.948 2.707 0 40 JFAB CC[C@H](Oc1cccc(Cl)c1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 224475419 XIKYWFNRJFNLDZ-NRFANRHFSA-N 482.986 2.714 0 40 JFAB O=C(NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1(c2ccccc2)CCCC1 224496660 FAJWKKAMRFVIRT-UHFFFAOYSA-N 458.580 2.715 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NCc1ccc(Cl)cc1 224735916 CBTJODADROETOM-UHFFFAOYSA-N 452.960 2.619 0 40 JFAB O=C(Nc1ccccc1C(=O)NCc1ccccc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 225559457 SKISOSOAPXTLBB-UHFFFAOYSA-N 479.558 2.890 0 40 JFAB CCOc1ccc(-c2noc(CN(C)C(=O)[C@@H](c3ccccc3)N(C)S(C)(=O)=O)n2)cc1 225870074 CEZPISJUFBBKLG-HXUWFJFHSA-N 458.540 2.726 0 40 JFAB COC(=O)[C@H]1[C@H](C(=O)OC)[C@@]23C=C(Cl)[C@H]1[C@]1(C)Oc4c(OC)ccc5c4[C@@]12CCN(C)[C@@H]3C5 253505588 XZOGQYPZQYHJLG-NBTFTJRLSA-N 473.953 2.675 0 40 JFAB biogenic,in-vitro CN1CCN(C(=O)C[C@]2(COc3cccc(Cl)c3)CN(C(=O)C(C)(C)C)CCO2)CC1 257246500 IUJANVABSBHHPD-HSZRJFAPSA-N 451.995 2.527 0 40 JFAB COc1ccc(C(=O)N2CCC(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)CC2)cc1 409051213 JGUGVDMMCPVVGF-UHFFFAOYSA-N 465.550 2.621 0 40 JFAB CCN1C(=O)N/C(=C/c2cc(I)c(O)c(I)c2)C1=O 409227076 OPILGPRYMVBOCG-WEVVVXLNSA-N 484.031 2.514 0 40 JFAB CC(=O)N1CCN(CC2(O)CCN(c3cccc(F)c3)CC2)C[C@](O)(COc2cc(C)cc(C)c2)C1 585286796 IWKGEASCPFJLHW-MUUNZHRXSA-N 499.627 2.748 0 40 JFAB Cc1cncc(C(=O)N(C)CCC[C@H]2C(=O)N(C)CCCCc3ccccc3OCC(=O)N2C)c1 643560385 UONTXCSGOHZZEU-QHCPKHFHSA-N 480.609 2.943 0 40 JFAB O=C(c1nc[nH]n1)N1CCC2(CCCCOC[C@@H]3CCCN3C(=O)c3ccccc3OC2)CC1 643571631 NLIVLIQKSCNPMK-IBGZPJMESA-N 467.570 2.911 0 40 JFAB CCOC(=O)N1CCN(C(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)CC1 780819 WWSUERBTGSIQEX-UHFFFAOYSA-N 477.558 2.626 0 40 JFAB Cc1ccc(NC(=O)Cn2nnc(-c3cc(Cl)ccc3-n3cnnn3)n2)c(Br)c1 1361438 BOJSFWJDNBLHBW-UHFFFAOYSA-N 474.710 2.679 0 40 JFAB C[C@@H](OC(=O)CNC(=O)c1sc2ccccc2c1Cl)C(=O)Nc1ccc(S(N)(=O)=O)cc1 2641754 ZGFLKOSBCROZPL-LLVKDONJSA-N 495.966 2.502 0 40 JFAB O=C(NCCN1CCOCC1)c1cc(S(=O)(=O)Nc2ccccc2F)c(Cl)cc1Cl 3218320 OEFHMFXHYJKSLJ-UHFFFAOYSA-N 476.357 2.995 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)N(c1ccccc1)C(C)C 3378823 ZZHDQPLBXNUAPL-UHFFFAOYSA-N 460.552 2.614 0 40 JFAB COCCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC1CCCC1)c1cccc(OC)c1OC 4354911 TUALTBBNKOKQIN-XMMPIXPASA-N 495.580 2.724 0 40 JFAB CC(=O)N[C@H](Cc1cc(C)ccc1C)C(=O)N1CCN(C(=O)Nc2ccc(C(C)=O)cc2)CC1 6551287 VMHJKRUTYXDXMP-XMMPIXPASA-N 464.566 2.930 0 40 JFAB CCS(=O)(=O)N1CCc2cc(C(=O)COC(=O)c3ccc(N4CCCC4=O)cc3)ccc21 8883968 OKGUPQOTIARCNI-UHFFFAOYSA-N 456.520 2.565 0 40 JFAB COc1ccc(CCn2c(C)c(C)n3c4c(=O)n(CC(C)C)c(=O)n(C)c4nc23)cc1OC 9243011 ZFWBEVZTYLBUMH-UHFFFAOYSA-N 453.543 2.682 0 40 JFAB O=C(NCCc1nnc2ccc(SCC(=O)N3CCCCCC3)nn12)c1ccc(F)cc1 9578669 UYENJNBTLNSLSJ-UHFFFAOYSA-N 456.547 2.731 0 40 JFAB COc1ccccc1-c1nnc(NC(=O)c2ccc(S(=O)(=O)N(C)C[C@H]3CCCO3)cc2)o1 9599618 ZHNFHUHIKJQUCH-MRXNPFEDSA-N 472.523 2.797 0 40 JFAB NS(=O)(=O)c1ccc(CCNC(=O)CN2CCc3sccc3[C@H]2c2cccs2)cc1 9711980 ZUTFJQZHCKCOAO-NRFANRHFSA-N 461.634 2.763 0 40 JFAB COc1cccc(OCC(=O)N2CCN(c3ncnc4c3nnn4-c3ccc(Cl)cc3)CC2)c1 9849857 BQCQYMIMGIHQOX-UHFFFAOYSA-N 479.928 2.600 0 40 JFAB Cc1occc1-c1nnc(SCC(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)n1C 9953302 IAHTUVGZKUIRIR-QGZVFWFLSA-N 460.581 2.692 0 40 JFAB COc1ccc(C)cc1N1C[C@@H](C(=O)Nc2ccc(N3CCOCC3)cc2N2CCOCC2)CC1=O 9983685 DYIJVKWPTIPGSY-FQEVSTJZSA-N 494.592 2.668 0 40 JFAB O=C(Cc1cc(Cl)c2c(c1)OCCO2)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 10237362 COYJMCATHISZDR-UHFFFAOYSA-N 460.899 2.883 0 40 JFAB COc1ccc(NC(=O)c2ccc(-n3cnnn3)cc2)cc1NS(=O)(=O)c1ccc(F)cc1 12532645 WXGDVBFQGULZDM-UHFFFAOYSA-N 468.470 2.863 0 40 JFAB CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCC(C)(C)N3CCOCC3)cc2)cc1 12536110 JVFMPTWYGHEXGL-UHFFFAOYSA-N 461.584 2.727 0 40 JFAB COc1ccc([C@H](CNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)N(C)C)cc1OC 12549021 CQCIMVQDHNMLAP-FQEVSTJZSA-N 461.584 2.521 0 40 JFAB CCOC(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc4ccccc4c3)CC2)cc1 13041398 QHTCLSKRMJVUPW-UHFFFAOYSA-N 481.574 2.962 0 40 JFAB COc1cc(C[C@H](NC(C)=O)C(=O)NC2CCN(C(=O)Nc3ccccc3F)CC2)cc(OC)c1 13085522 KBDGOSAVPYWULT-QHCPKHFHSA-N 486.544 2.703 0 40 JFAB CN(Cc1ccc(F)cc1)C(=O)CN1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 13112688 KFDUFRILACYFKE-UHFFFAOYSA-N 469.948 2.806 0 40 JFAB COc1cccc([C@H](c2nnnn2C[C@H]2CCCO2)N2CCN(c3ccccc3F)CC2)c1OC 13504548 WXKGIQNVMBORCM-WZONZLPQSA-N 482.560 2.920 0 40 JFAB CC[C@@H](C)[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)Nc1nccs1 13592849 KMPRNTBYTBLYKG-QAPCUYQASA-N 464.613 2.713 0 40 JFAB CSc1cccc(N2C[C@@H](C(=O)Nc3ccc(F)c(S(=O)(=O)N4CCOCC4)c3)CC2=O)c1 14122200 VBFLWHJTJMXMMA-HNNXBMFYSA-N 493.582 2.560 0 40 JFAB C[C@H]1CCc2c(sc(NC(=O)[C@@H](C)N3CCN(S(=O)(=O)c4cccs4)CC3)c2C(=O)O)C1 14122819 VUZNEDKEXPIYJT-UONOGXRCSA-N 497.664 2.966 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCc2cc(Cl)c3c(c2)OCCCO3)cc1 17714369 AGFIQGWPGZUUHF-UHFFFAOYSA-N 482.942 2.872 0 40 JFAB COCCn1nnnc1[C@H](c1cc2cc(C)ccc2[nH]c1=O)N1CCN(c2cccc(C)c2C)CC1 19972823 CMFCZORUDVKQHL-VWLOTQADSA-N 487.608 2.998 0 40 JFAB COCCn1nnnc1[C@H](c1cc2ccc(C)cc2[nH]c1=O)N1CCN(c2ccc(F)cc2)CC1 19973008 LVGYQQPNDYIVJL-QHCPKHFHSA-N 477.544 2.520 0 40 JFAB COc1ccc(C(=O)N2CC[C@@H](CC(=O)O)[C@@H](CCN3CCN(c4ccccn4)CC3)C2)cc1 20463406 DWYRTDPVPVCKLK-VXKWHMMOSA-N 466.582 2.856 0 40 JFAB biogenic,in-vitro CCn1c(COC(=O)[C@H]2CC(=O)N(c3ccccc3F)C2)nc2cc(S(=O)(=O)N(C)C)ccc21 22100501 FMLROUWBCLAVGK-HNNXBMFYSA-N 488.541 2.542 0 40 JFAB O=C(NCCc1ccc(S(=O)(=O)N2CCCCC2)cc1)C(=O)Nc1ccccc1Br 22228881 SVEHVSJDWQJESQ-UHFFFAOYSA-N 494.411 2.921 0 40 JFAB CCOC(=O)c1ccc(NC(=O)c2cc(OC)c(OC)cc2N(C)S(=O)(=O)CC)cc1 22252831 AFJOYEWTWNGNTA-UHFFFAOYSA-N 450.513 2.919 0 40 JFAB O=C(CN1CCN(C/C=C/c2ccccc2)CC1)N(C1CCCCC1)[C@H]1CCS(=O)(=O)C1 22793933 DYZZTFRNVWNRIX-REXAPNPKSA-N 459.656 2.666 0 40 JFAB CCc1nc2sc([C@H](c3cccc(C(F)(F)F)c3)N3CCN(CCO)CC3)c(O)n2n1 22854614 JGLNHGFIQJAXIW-INIZCTEOSA-N 455.506 2.777 0 40 JFAB COC(=O)[C@@H](c1ccccc1Cl)N1CCN(CN2C(=O)NC3(CCCCCC3)C2=O)CC1 22912086 RCVSKLKJLZQWBV-LJQANCHMSA-N 462.978 2.774 0 40 JFAB Cc1cccc(C)c1OC[C@@H](O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 23388152 QENFQQAFHZCFPP-IBGZPJMESA-N 483.428 2.812 0 40 JFAB Cc1ccc(C(=O)NCc2ccc(CN3CCOCC3)cc2)cc1S(=O)(=O)N1CCCCC1 23958294 OHAWZNSXTMSQGH-UHFFFAOYSA-N 471.623 2.932 0 40 JFAB Cn1cnc2c1c(=O)n(CC(=O)Nc1ccc(-c3cccc(C(F)(F)F)c3)cc1)c(=O)n2C 24831886 MTWBELSLQZLQBV-UHFFFAOYSA-N 457.412 2.758 0 40 JFAB CCCCOc1ccc(/C=c2/sc3nc(=O)c(Cc4ccc(OC)cc4)nn3c2=O)cc1OC 27021376 TVRZOHLWVOBLBO-PXLXIMEGSA-N 479.558 2.846 0 40 JFAB COc1cc2c(cc1OC)-c1c(c(C(=O)N[C@H]3CCS(=O)(=O)C3)nn1-c1ccccc1F)C2 32071982 JYBXMMVJQMLTTF-AWEZNQCLSA-N 471.510 2.517 0 40 JFAB Cc1nc(SCc2cccc(S(=O)(=O)N3CCOCC3)c2)n(C[C@H]2CCCO2)c1C 32719397 QUFSAJUWJHXSMH-LJQANCHMSA-N 451.614 2.992 0 40 JFAB CC(=O)NCc1ccc(C(=O)CN2C(=O)N[C@](C)(c3ccccc3Br)C2=O)s1 32722828 JOPSLQXPGDMXQX-LJQANCHMSA-N 464.341 2.797 0 40 JFAB COc1ccccc1NC(=O)[C@@H](C)OC(=O)[C@H]1CC(=O)N(CCc2ccc(OC)c(OC)c2)C1 32957319 VRXKQBFPCGDNES-AEFFLSMTSA-N 470.522 2.674 0 40 JFAB O=C(O)COc1ccc(/C=C2/C(=O)N(Cc3ccco3)C(=O)N=C2O)cc1I 33370660 DGAQHMKKQPIAHP-WUXMJOGZSA-N 496.213 2.850 0 40 JFAB COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2ccc(NC(C)=O)cc2)CC(=O)N3)cc1 40399841 BMEKNVGVZLAYIC-QGZVFWFLSA-N 462.466 2.545 0 40 JFAB O=C(NCc1ccccc1)C(=O)NC[C@@H](c1ccco1)N1CCN(c2ccc(F)cc2)CC1 56945399 BOYUZNLIFAKHLE-QFIPXVFZSA-N 450.514 2.715 0 40 JFAB O=C(Cn1nc(N2CCN(c3cccc(Cl)c3)CC2)ccc1=O)NCCc1ccccc1 61717831 OTMUFINUYFYHGB-UHFFFAOYSA-N 451.958 2.582 0 40 JFAB CC(C)(C)OC(=O)[C@@H]1CC(C(=O)NCc2ccccc2Cn2cncn2)=NN1c1ccccc1 95947886 MSVMPBGMHLQWAC-QFIPXVFZSA-N 460.538 2.919 0 40 JFAB COc1ccc(CCN2C(=O)C[C@H](N3CCN(Cc4ccc(Cl)s4)CC3)C2=O)cc1OC 96126918 IOXZBSAMGREVDY-SFHVURJKSA-N 478.014 2.907 0 40 JFAB CCOC(=O)/C=c1\s/c(=C/c2ccccc2OC)c(=O)n1Cc1cc(Cl)cc2c1OCOC2 96794262 SWSAHGVRAAITOO-KWJBEKLWSA-N 487.961 2.659 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)Oc2cccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)c2)cc1 101513803 KPZOJZKLPOJWAB-LATRNWQMSA-N 454.504 2.948 0 40 JFAB CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 222817417 MUQCWDKQEBIQHN-IBGZPJMESA-N 475.611 2.713 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O 222901768 PBXRNVAXVNMDLU-MRXNPFEDSA-N 451.976 2.659 0 40 JFAB C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N1CCN(C/C=C/c2ccccc2)CC1 224140677 ZGYCOBKDAROPHJ-OSICKASQSA-N 457.596 2.707 0 40 JFAB CC[C@H](NC(=O)CN(C)S(=O)(=O)c1ccc(OC)c(OC)c1)c1ccc(OC)c(C)c1 224556490 YPBDPDBCUZUNBD-SFHVURJKSA-N 450.557 2.909 0 40 JFAB Cc1cc(C)cc(N([C@@H](C)C(=O)NCc2cccc(CN3CCOCC3)c2)S(C)(=O)=O)c1 224721745 YRPSFXPVHRHTIK-FQEVSTJZSA-N 459.612 2.607 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCCOc1ccc(F)cc1 225191348 IVGHREAKPCAQOT-UHFFFAOYSA-N 450.532 2.747 0 40 JFAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 225270586 FOHBVMNFTNWPCX-JOCHJYFZSA-N 492.617 2.772 0 40 JFAB O=C1NC[C@@H]2C=CC[C@@H](CCOc3ccccc3C(=O)N3CCN(Cc4ccc(F)cc4)C[C@@H]13)O2 253403800 QKXPKENRKNTFBF-FIXSFTCYSA-N 479.552 2.765 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1)N1CCCCC1 408597571 ZIYPDMDXAXDAKP-UHFFFAOYSA-N 486.594 2.940 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1ccc(O[C@@H](C)C(=O)NCC(C)C)cc1 408608524 RGPCFBZBHLSOBG-HNNXBMFYSA-N 494.566 2.831 0 40 JFAB Cc1cccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NC[C@@H]4CCCO4)CC3=O)cc2)c1C 408614319 ATZFOSLEATXJMI-UGKGYDQZSA-N 465.550 2.969 0 40 JFAB CN(c1ccc(C(=O)NCCCN2CCOCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1 408622097 UHPXNRVDEKWYEG-UHFFFAOYSA-N 451.976 2.617 0 40 JFAB Cc1cc(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc(C)c1Br 408655534 HNDNHERXRATTBW-TZUPDSNESA-N 477.355 2.967 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccccc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 408867927 MNWOIBWGTHIGCZ-PZHBDVNGSA-N 479.558 2.837 0 40 JFAB COC(=O)COc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc1OC 409098201 KFKYEIWZLKSNCJ-VGOFMYFVSA-N 457.888 2.888 0 40 JFAB 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)Nc1cccc2ccccc12 2134594 CBXWEHZCCRTGAR-JOENRTBJSA-N 470.522 2.680 0 40 JFAB biogenic CCOC(=O)[C@](Nc1ccc(C(=O)OC)cc1)(NS(=O)(=O)c1ccccc1)C(F)(F)F 2217761 JFRLGSQJNSONDH-SFHVURJKSA-N 460.430 2.685 0 40 JFAB COc1ccc(CCNC(=O)CN2C(=O)N[C@@](C)(c3cccc(Br)c3)C2=O)cc1 3372737 HHKNNQPSKRXQCY-NRFANRHFSA-N 460.328 2.584 0 40 JFAB COC(=O)c1c(NC(=O)CSc2nnc(Cn3nnc4ccccc43)n2C)sc(C)c1C 4400597 ZEFXHVYJLQVTKE-UHFFFAOYSA-N 471.568 2.804 0 40 JFAB CN(C)c1ccc(NC(=S)N[C@H]2CO[C@@H]3[C@@H](Nc4nccc(C(C)(C)C)n4)CO[C@H]23)cc1 5398506 PHYYHQWUQUBHQN-RAUXBKROSA-N 456.616 2.773 0 40 JFAB biogenic,in-vitro COc1ccc(S(=O)(=O)NCCCCCCNS(=O)(=O)c2ccc(OC)cc2)cc1 8834305 WSCQKEXYNQWUFK-UHFFFAOYSA-N 456.586 2.521 0 40 JFAB CNC(=O)[C@@H]1CN(C(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2)c2ccccc2O1 9139638 KXEUOOWIILMUOX-NRFANRHFSA-N 486.557 2.962 0 40 JFAB CCn1c(Cc2ccccc2)nnc1SCC(=O)NN1C(=O)NC2(CCC(C)CC2)C1=O 9376672 FIBOWSUCENMYJV-UHFFFAOYSA-N 456.572 2.513 0 40 JFAB Cn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc2c(c1)n(C)c(=O)n2C 9426845 PJEUNGRISPKRJC-UHFFFAOYSA-N 472.958 2.969 0 40 JFAB NC(=O)Cn1c(CSc2nnc(N3CCCCC3)n2-c2ccccc2)nc2ccccc2c1=O 9477972 XFJWRRFUXXBZQM-UHFFFAOYSA-N 475.578 2.745 0 40 JFAB CCN(C(=O)CSc1nnc(-c2cccc(Br)c2)o1)[C@@H]1CCS(=O)(=O)C1 9548656 PNWXLNVCDKGNPU-CYBMUJFWSA-N 460.375 2.627 0 40 JFAB COc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1OC 9663825 VNRJLVLLQKFTNT-UHFFFAOYSA-N 462.524 2.674 0 40 JFAB CSc1cccc(N2C[C@H](C(=O)N3CCN(S(=O)(=O)c4ccccc4Cl)CC3)CC2=O)c1 9671837 UBWFVZCOEDFMNB-MRXNPFEDSA-N 494.038 2.948 0 40 JFAB Cc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)cc1S(=O)(=O)N(C)C 9721679 TZMBLSCBMVWOIG-UHFFFAOYSA-N 483.587 2.811 0 40 JFAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nc2cc(S(=O)(=O)N(C)C)ccc2o1 9874350 KNNVTSITKRBGMR-ZDUSSCGKSA-N 474.564 2.934 0 40 JFAB Cn1c(CNC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)nc2ccccc21 9914495 LWRCNYBWFBHWLB-UHFFFAOYSA-N 497.621 2.515 0 40 JFAB COc1ccc(NC(SCC(=O)N2CCCCCC2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9973885 SDYVYTYZAHHXTQ-UHFFFAOYSA-N 460.556 2.505 0 40 JFAB COc1ccc(/C=C/C(=O)NCc2nnc(SCC(=O)NC3CCCCC3)n2C)cc1OC 10041634 ODLFYSRDJWYSLS-ZRDIBKRKSA-N 473.599 2.703 0 40 JFAB COc1cc(OC)cc(C(=O)N[C@@H](C(=O)NC2CCN(CC(=O)Nc3ccccc3)CC2)C(C)C)c1 11525859 DOTGNRSDFFZACC-RUZDIDTESA-N 496.608 2.678 0 40 JFAB O=C(N1CCN(S(=O)(=O)c2ccc3sc(=O)[nH]c3c2)CC1)C12CC3CC(CC(C3)C1)C2 12375192 DTIOCVRTFIUSBU-UHFFFAOYSA-N 461.609 2.639 0 40 JFAB CCc1cc2c(=O)n(NC(=O)c3ccc4c(c3)S(=O)(=O)N=C3CCCCCN34)cnc2s1 12515352 TYYJSKRYPQYHPB-UHFFFAOYSA-N 471.564 2.886 0 40 JFAB O=C(NCc1ccccc1CN1CCOCC1)c1cccc(S(=O)(=O)NCc2cccs2)c1 12591206 NQYOCONNKFEMMA-UHFFFAOYSA-N 485.631 2.989 0 40 JFAB Cn1c(=O)c(C(=O)CN(Cc2ccc3c(c2)OCO3)C2CCCC2)c(N)n(Cc2ccccc2)c1=O 12738672 AGBPFAPRQOGRDV-UHFFFAOYSA-N 490.560 2.534 0 40 JFAB C[C@H]1CCCC[C@@H]1N1C(=O)C(=O)N(CC(=O)Nc2ccccc2C(=O)NCCc2ccccc2)C1=O 12809447 MVYKKNWKDABRHS-AVRDEDQJSA-N 490.560 2.967 0 40 JFAB CCOC(=O)c1sc2nc([C@H](C)OC(=O)c3cnn(-c4ccccc4)n3)[nH]c(=O)c2c1C 12870638 RGHLEYGVIWNXQZ-LBPRGKRZSA-N 453.480 2.968 0 40 JFAB O=C(NCCc1cccc2cccnc12)[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2 12900588 QGTGYHRSNOPURA-HXUWFJFHSA-N 467.547 2.518 0 40 JFAB O=C(CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)Nc1ccc(F)cc1F 12986940 JSKGBGNHIFNMSC-UHFFFAOYSA-N 451.451 2.686 0 40 JFAB COc1ccc(S(=O)(=O)N[C@@H](CCSC)C(=O)Nc2cccc(C(=O)NC3CC3)c2)cc1 13020939 HSNZVPBLSDIZEC-FQEVSTJZSA-N 477.608 2.626 0 40 JFAB Cc1ccc([C@]2(c3ccccc3)NC(=O)N(CN3CCN(c4ncccn4)CC3)C2=O)cc1C 13128453 DDQKWFUWDVPRIX-SANMLTNESA-N 456.550 2.669 0 40 JFAB CCc1ccc(-c2csc(NC(=O)[C@H](C)OC(=O)Cn3[nH]c(=O)c4ccccc4c3=O)n2)cc1 13164830 BYXKNDYYUATVGK-AWEZNQCLSA-N 478.530 2.946 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cnn(C)c3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 13959719 FEHCEWHSOOOGNQ-ZNQKWNQWSA-N 450.564 2.655 0 40 JFAB CCn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1S[C@H](C)C(=O)Nc1nccs1 15019855 NRKFQDYWRYPBIS-CYBMUJFWSA-N 466.614 2.840 0 40 JFAB COc1ccc(NC(=O)C(=O)NC[C@H](c2cccnc2)N2CCc3ccccc3C2)cc1OC 15882609 JZUCDBVMEUHYFY-JOCHJYFZSA-N 460.534 2.953 0 40 JFAB NC(=O)c1c(NC(=O)CS(=O)(=O)c2ccccc2)sc2c1CCN(Cc1ccccc1)C2 16048006 NDNIYDGCAUXGNW-UHFFFAOYSA-N 469.588 2.818 0 40 JFAB CCn1c(SCC(=O)Nc2c(Cl)cc(S(N)(=O)=O)cc2Cl)nnc1C1CC1 17769753 SQOGDVJITJJKCY-UHFFFAOYSA-N 450.373 2.860 0 40 JFAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCCN3CCN(C)CC3)c(Cl)c2)cc1 19933700 RKYQQHWBYTWMIG-UHFFFAOYSA-N 465.019 2.817 0 40 JFAB COc1ccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(C)ccc3OC)C2)cc1OC 20016964 DSYCVFQYEGBPDF-GOSISDBHSA-N 462.568 2.738 0 40 JFAB COC(=O)[C@@]1(CCSC)N[C@@H](c2ccc(OC)cc2OC)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 20150630 OZRQGFYSBQVKDI-VWEIPLKFSA-N 484.574 2.819 0 40 JFAB Cc1nn(Cc2ccccc2)c(C)c1C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 20897487 RDVVHFDQYSYWNK-UHFFFAOYSA-N 454.552 2.821 0 40 JFAB COc1ccc(Cl)cc1NC(=O)c1c(NC(=O)CN2CCN(CCO)CC2)sc2c1CCC2 22939046 UCSSZXSRJAJNQU-UHFFFAOYSA-N 493.029 2.700 0 40 JFAB CNc1nn(CC(=O)N2CCN(c3ccccc3OC)CC2)c(N)c1-c1nc(-c2ccccc2)no1 23125689 HATPUPDPGPDYBU-UHFFFAOYSA-N 488.552 2.581 0 40 JFAB COCCCn1c(SCC(=O)NCC(C)(C)N2CCOCC2)nnc1-c1ccc(Cl)cc1 27195302 BIFBSMWXQWAZIG-UHFFFAOYSA-N 482.050 2.954 0 40 JFAB C[C@@H](NC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)OCCCO2)c1ccc(-n2ccnc2)cc1 29327067 FPNATOUVNXMIMP-QGZVFWFLSA-N 470.551 2.532 0 40 JFAB COc1ccc(C)cc1NC(=O)CNC(=O)c1sccc1S(=O)(=O)N1CCCCC1 32754014 VRZCSHGWZNLSEY-UHFFFAOYSA-N 451.570 2.608 0 40 JFAB CN(CC(=O)N(C)C1CCCCC1)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 32916040 QFXAXLMLHPLKSM-UHFFFAOYSA-N 475.655 2.826 0 40 JFAB Cc1cccc(N2CCN(C(=O)CCc3nnc4n(C)c(=O)c5sccc5n34)CC2)c1C 35528424 JFMVZOKGEDOVFK-UHFFFAOYSA-N 450.568 2.541 0 40 JFAB O=C(Nc1nccs1)C1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)CC1 40146959 HNWKLRLWDQLSHK-INIZCTEOSA-N 480.587 2.560 0 40 JFAB O=S(=O)(c1cccc(Cn2cc(-c3cnn(Cc4ccccc4)c3)cn2)c1)N1CCOCC1 49600847 QHHJBYVFHOLDQX-UHFFFAOYSA-N 463.563 2.864 0 40 JFAB COc1cc(CN2C[C@@H](CN(C)C)[C@@]3(CCc4ccccc4C(=O)N3)C2)cc(OC)c1OC 57773932 UHDLVXRZVDZTTC-FQRUVTKNSA-N 453.583 2.821 0 40 JFAB COC(=O)CNC(=O)Cc1ccc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCCC4)cc1 57991235 JVXWXCPVDYMMPI-UHFFFAOYSA-N 476.533 2.597 0 40 JFAB O=S(=O)(c1csc(-c2ccc(Br)cc2)n1)N1CCN(c2ncccn2)CC1 62582547 XRCNZULVBMNDFS-UHFFFAOYSA-N 466.386 2.874 0 40 JFAB COc1cccc(CNC(=O)[C@@H]2Cn3ccnc3C3(CCN(C(=O)c4cccs4)CC3)O2)c1 96036668 BLUSCMKTCCEVPH-IBGZPJMESA-N 466.563 2.800 0 40 JFAB C[C@@H](NC(=O)CN1C[C@@H](C(=O)N2CCCCC2)Oc2ccccc21)c1ccc2c(c1)OCCO2 105676718 FWVDYFNQWJKEFP-KOSHJBKYSA-N 465.550 2.915 0 40 JFAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 222820102 GDFBDQXQJMKEQI-JOCHJYFZSA-N 493.601 2.932 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 223521057 BEFAEMNTEQBOGZ-QGZVFWFLSA-N 466.003 2.968 0 40 JFAB CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 223542736 ZMGABYSTIOWDRK-OAQYLSRUSA-N 488.654 2.676 0 40 JFAB O=C(NCCSc1nc(-c2ccccc2)n[nH]1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 226073892 PKUCQVBDCZUNBR-UHFFFAOYSA-N 489.598 2.920 0 40 JFAB CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1cc2cc(C)ccc2nc1O)C[C@H]1CCCO1 253500440 OFKDRUABGYQCHL-CTNGQTDRSA-N 468.558 2.931 0 40 JFAB COc1ccc(C2(C(=O)N3CCC[C@@](C(=O)N(C)C)(c4ccccn4)C3)CCOCC2)cc1 257277887 NZXHDHFSCWBXCZ-SANMLTNESA-N 451.567 2.787 0 40 JFAB Cc1cc(C(=O)N[C@@H]2C[C@@H](Oc3cccc(F)c3)[C@H](O)[C@H]2N2CCc3ccccc3C2)on1 257284467 PCURLFXPFGYIMK-HTDNTCHWSA-N 451.498 2.860 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)NS(=O)(=O)c1cccc(C(F)(F)F)c1 257298725 RNAGGPXRRRRZAJ-UHFFFAOYSA-N 476.498 2.917 0 40 JFAB COc1ccc([C@H]2CN(C(C)=O)[C@@H]3CCN(CC(=O)Nc4cc(OC)ccc4NC(C)=O)C[C@H]23)cc1 257317021 VIAMLROCSHKEPX-JQYIIUTOSA-N 494.592 2.937 0 40 JFAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3nnc(SC)s3)Oc3ccccc32)cc1 260800803 XSLBRUBLINIWTL-MRXNPFEDSA-N 478.577 2.864 0 40 JFAB O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2)C1)Nc1cccc(Cl)c1Cl 408651342 DFBKURWAVCVKBN-ZDUSSCGKSA-N 450.278 2.669 0 40 JFAB COc1ccc(OC)c(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)c1 408662940 OGHKCDJGUGHHLL-PCNTZYQVSA-N 476.485 2.811 0 40 JFAB Cc1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1OCC(=O)Nc1ccc(S(N)(=O)=O)cc1 408674897 DTVPADMNBWUWKJ-UHFFFAOYSA-N 493.538 2.600 0 40 JFAB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3cc(OC)c(OC)c(OC)c3)c2=O)=N1 409042185 BTYTWBHFRCDAKQ-FBHQFGEZSA-N 494.569 2.824 0 40 JFAB C[C@@H]1CN(CCOc2ccc(CCNC(=O)N3CCC4(CC3)C[C@@H](O)CCO4)cc2)C[C@@H]1C 1685931937 MHCRLQCSOPVCAC-XJUOHMSHSA-N 459.631 2.911 0 40 JFAB Cc1cc(=O)oc2cc(O[C@@H](C)C(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12 2138188 KVDDDSCQLKBLQF-RBZFPXEDSA-N 450.447 2.868 0 40 JFAB biogenic CCOC(=O)[C@H](C)Oc1cccc2c(=O)n(CC(=O)Nc3cc(OC)ccc3OC)ccc12 2712328 FHMHMYLARPXWLA-HNNXBMFYSA-N 454.479 2.988 0 40 JFAB CCCOc1ccc([C@H]2CN3C(=O)CN(CCO)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1OC 8789085 KAUMSNXQDPMGNS-WINIVTDRSA-N 477.561 2.989 0 40 JFAB biogenic CCOc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2cc(Cl)ccc2Cl)cc1 8825040 FOKSKYFDXSVFEL-UHFFFAOYSA-N 461.323 2.852 0 40 JFAB CCS(=O)(=O)N(C(=O)c1ccco1)c1ccc2c(c1)c(C(C)=O)c(C)n2S(=O)(=O)CC 8870552 XONBWKLCBMONID-UHFFFAOYSA-N 466.537 2.940 0 40 JFAB O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)c1ccc(C(=O)c2ccccc2)cc1 8981227 CWNPLNHKTMQLCE-UHFFFAOYSA-N 464.543 2.869 0 40 JFAB Cc1c(C)n2c3c(=O)n(CCN4CCCCC4)c(=O)n(C)c3nc2n1-c1ccc(Cl)cc1 9124451 IZXCWAGSNWNPGB-UHFFFAOYSA-N 454.962 2.895 0 40 JFAB CCOc1ccc(OCCC(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)cc1 9218578 ADVFFAJGWHUGTA-UHFFFAOYSA-N 464.540 2.522 0 40 JFAB NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)c2cc(-c3ccco3)nc3ccccc23)cc1 9604305 HAKYAOQIUZJUKV-UHFFFAOYSA-N 479.514 2.658 0 40 JFAB O=C(COC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)Nc1ccccc1OC(F)F 9630701 VXJWYWPZXAQYBA-ZDUSSCGKSA-N 462.405 2.594 0 40 JFAB COc1ccccc1Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NCC(=O)N1CCNC1=O 9640759 APGPKODYIUXHBR-UHFFFAOYSA-N 488.566 2.626 0 40 JFAB Cc1ccc(NC(=O)[C@H]2CC(=O)N(c3ccccc3Cl)C2)cc1S(=O)(=O)N1CCOCC1 9669571 JMMZMHFZYUKIFF-INIZCTEOSA-N 477.970 2.661 0 40 JFAB CCc1cccc(C)c1NC(=O)CN1N=N[C@@H]2C(=O)N(c3ccc(OC)c(OC)c3)C(=O)[C@H]21 9675712 QSBWCIZVFARKFF-SFTDATJTSA-N 451.483 2.507 0 40 JFAB CCc1cccc(C)c1NC(=O)CN1N=N[C@H]2C(=O)N(c3ccc(OC)c(OC)c3)C(=O)[C@H]21 9675714 QSBWCIZVFARKFF-RTWAWAEBSA-N 451.483 2.507 0 40 JFAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)CSc1ccc(S(=O)(=O)N(C)C)cn1 10350834 XRFSZYKTEFVYDH-UHFFFAOYSA-N 473.624 2.602 0 40 JFAB O=C(CCc1nc(-c2ccncc2)no1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 10372462 HAQVVEHGRHZGDG-UHFFFAOYSA-N 477.546 2.751 0 40 JFAB CCN(C(=O)[C@@H](C)Sc1cc(C(=O)NC2CC2)c2ccccc2n1)[C@@H]1CCS(=O)(=O)C1 10516474 ANNZFHIONBLPMR-GDBMZVCRSA-N 461.609 2.643 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)/C=C/c1ccc2ccccc2n1 12536806 LKRUIFKHZAXNNC-ACCUITESSA-N 453.520 2.989 0 40 JFAB Cc1ccc(CNC(=O)[C@H](CCS(C)(=O)=O)NC(=O)c2ccccc2Br)cc1 12786359 VZYMFKKSBFACRK-SFHVURJKSA-N 467.385 2.607 0 40 JFAB O=C(COC(=O)[C@@]12CCC(=O)N1c1ccccc1C(=O)N2C1CC1)NCc1ccccc1Cl 12938690 MOOOHVGUKFQIDX-XMMPIXPASA-N 467.909 2.641 0 40 JFAB O=C(CN(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NCc1ccc(F)cc1 13503130 JGTRHCCYDDVHGA-UHFFFAOYSA-N 493.557 2.650 0 40 JFAB CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1cccc(I)c1 15717936 KQMPNAROCFCZQU-UHFFFAOYSA-N 456.305 2.744 0 40 JFAB CCOC(=O)C1=C(COC(=O)C[C@H]2Sc3ccccc3NC2=O)NC(=O)N[C@@H]1c1ccccc1 16699303 PDILTEYPIIKVQM-WIYYLYMNSA-N 481.530 2.904 0 40 JFAB O=C(CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)Nc1cccc(S(=O)(=O)Nc2ccccc2F)c1 17952267 PEVZVBNMAVNRTL-ROUUACIJSA-N 471.510 2.906 0 40 JFAB COc1cccc(NC(=O)CN(C)C(=O)c2ccc(OC)c(S(=O)(=O)NC3CCCC3)c2)c1 17968774 YJVGLLQYYQFXOH-UHFFFAOYSA-N 475.567 2.635 0 40 JFAB COc1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CCN(C(=O)c3ccco3)CC2)cc1OC 19560062 KSYDYKLUJCDBBH-DEOSSOPVSA-N 488.548 2.879 0 40 JFAB C[C@@H](C(=O)NC1CCCCC1)N(C(=O)C[S@@](=O)CC(=O)Nc1ccc(F)cc1)C(C)(C)C 19941272 ZCLLFVSMBVVZSD-MWOWJKGTSA-N 467.607 2.977 0 40 JFAB COc1ccc(-n2ncc3c(=O)n(Cc4nc(-c5cc(OC)c(OC)c(OC)c5)no4)cnc32)cc1 21364078 BUORUTXZDZEDRI-UHFFFAOYSA-N 490.476 2.715 0 40 JFAB CC(C)(C)NC(=O)CN1CCCN(CC(=O)Nc2ccccc2C(=O)Nc2ccccc2)CC1 22810893 RMONFYZWUVSJEF-UHFFFAOYSA-N 465.598 2.800 0 40 JFAB NS(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)Cc3ccc4c(c3)CCCC4)CC2)cc1 24111843 GPSUWEADIXDZQW-UHFFFAOYSA-N 455.580 2.633 0 40 JFAB COc1ccc(Cl)cc1NC(=O)CCSc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1 24900003 NMIGJIZGXHUAKU-UHFFFAOYSA-N 485.031 2.801 0 40 JFAB COc1ccccc1CN1C[C@@H](C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)CC1=O 32073576 ASSJOGLGMNWGDQ-AWEZNQCLSA-N 459.549 2.696 0 40 JFAB O=C(CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)NC[C@@H]1COc2ccccc2O1 32753436 RBGAZLWOSBPZLI-OAHLLOKOSA-N 470.879 2.832 0 40 JFAB Cc1ccc(S(=O)(=O)N[C@@H](C(=O)NC[C@H](c2ccc(F)cc2)N2CCOCC2)C(C)C)cc1 32970871 SVZYQNOCEDITTD-DHIUTWEWSA-N 477.602 2.627 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccn3)c(=O)n2[C@@H]1c1ccccc1OC(C)C 33147626 BOWOXVCGWUSGBL-VOSMRYOYSA-N 463.559 2.981 0 40 JFAB CCNC(=O)Cn1c(=O)/c(=C\c2ccc(-c3cc(Cl)ccc3Cl)o2)s/c1=C/C(=O)OCC 33556379 IKSFJKGNFWNXCV-BFLVDURVSA-N 495.384 2.785 0 40 JFAB CCOC(=O)C1=C(CN2CCN(Cc3ccccc3)CC2)NC(=O)N[C@H]1c1cccc(F)c1 57415644 STLNTXCUTLQPCU-QHCPKHFHSA-N 452.530 2.815 0 40 JFAB CCCCN(CC)C(=O)c1cn(C)nc1S(=O)(=O)N1CCN(c2ccc(Cl)cc2)CC1 67337680 CWAVJHFVWWSWDK-UHFFFAOYSA-N 468.023 2.847 0 40 JFAB COc1ccc(-c2noc(CN3N=N[C@H]4C(=O)N(c5ccc(F)c(F)c5)C(=O)[C@H]43)n2)c(OC)c1 101272402 RBPSDZAAVKSKKC-MSOLQXFVSA-N 470.392 2.525 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 222552349 GDWSBGWREGYVPK-CQSZACIVSA-N 472.394 2.923 0 40 JFAB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2C(=O)NCc2ccccc2)cc1OC 222873368 QGKJVZWWWPAOIG-UHFFFAOYSA-N 497.573 2.893 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 223989636 ZRGDDLWYBUFMSQ-HNNXBMFYSA-N 499.992 2.807 0 40 JFAB CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 224064169 RICKOICXZBZSJK-FQEVSTJZSA-N 459.612 2.665 0 40 JFAB CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 224064230 CWHKXAZOVSIVDY-HXUWFJFHSA-N 459.612 2.665 0 40 JFAB O=C(NCc1cccc(CN2CCOCC2)c1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 224756413 GYTIYKQQSDIAMP-NRFANRHFSA-N 492.041 2.889 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C 224769535 YDARXPSSWFJDNA-IBGZPJMESA-N 492.617 2.690 0 40 JFAB CCn1c(=O)sc2cc(NC(=O)[C@H](C)N(c3cc(OC)ccc3OC)S(C)(=O)=O)ccc21 225115125 BGLIDCGCCYQBCE-ZDUSSCGKSA-N 479.580 2.893 0 40 JFAB COc1ccc(-c2noc(CN(C)C(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)n2)cc1 225542192 DYNDEQPDGBOQDM-KRWDZBQOSA-N 488.541 2.944 0 40 JFAB C[C@H]1C[C@H](C)CN(c2cc(N3CCCCC3)nc(NC(=S)NCCN3CCOCC3)n2)C1 225903526 MKCASGNJAVRCMU-OALUTQOASA-N 461.680 2.568 0 40 JFAB CCCCN1C(=O)[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@H]2C1=O 248214752 FUUWESJRHWQYMX-SMOZNVCYSA-N 453.926 2.809 0 40 JFAB O=C1CCCN1CCCOc1ccc(CN2CC[C@](O)(CN3CCN(c4ccccc4)CC3)C2)cc1 257247418 IYYPJGHEKBSAER-LJAQVGFWSA-N 492.664 2.837 0 40 JFAB O=C(CN1C[C@H](O)[C@@H](N2CCN(c3ccccc3)CC2)C1)NC(c1ccccc1)c1ccccc1 257336321 YNXLCZYSHHIIGZ-SVBPBHIXSA-N 470.617 2.760 0 40 JFAB COc1ccc(Cl)cc1S(=O)(=O)N[C@H](C)C(=O)N1CCN(c2ccccc2F)CC1 408625540 SVGWKTABURTGNI-CQSZACIVSA-N 455.939 2.503 0 40 JFAB COc1ccccc1NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408656539 FHJDVDTVWLYPKD-TXAUNCEXSA-N 474.513 2.595 0 40 JFAB Cc1ccc(OCC2(O)CCN(CC(=O)Nc3nc(C)c(C(=O)N(C)C)s3)CC2)cc1C 2037916248 ZIORKKJQWIMMHU-UHFFFAOYSA-N 460.600 2.615 0 40 JFAB Cn1c(=O)c2c(nc(NCc3ccc4c(c3)OCO4)n2Cc2c(F)cccc2Cl)n(C)c1=O 2311327 ZSBXWBPTZSUJHO-UHFFFAOYSA-N 471.876 2.615 0 40 JFAB Cc1cc(C)c(S(=O)(=O)N2CCN([C@H]3CC(=O)N(c4c(C)cccc4C)C3=O)CC2)c(C)c1 2647162 GPVXVRLGDDNNDK-NRFANRHFSA-N 469.607 2.867 0 40 JFAB Nn1c(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1cccc(Cl)c1 3455683 FNNNJYQSQIXVSU-UHFFFAOYSA-N 460.903 2.524 0 40 JFAB CCOC(=O)N1CCN(C(=O)[C@H]2c3ccccc3C(=O)N(C)[C@@H]2c2ccc(OC)cc2)CC1 3657853 LLJNCOMAIKXAAB-FCHUYYIVSA-N 451.523 2.906 0 40 JFAB CCC[C@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(OC)c(OC)c1 6501396 HMSCVOYMJCJPEF-OAHLLOKOSA-N 489.598 2.716 0 40 JFAB O=C(c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1)N1CCN(C(=O)c2cccs2)CC1 8706628 SKFKXGHDYUQCFD-UHFFFAOYSA-N 499.570 2.876 0 40 JFAB Cc1cn2c3c(=O)n(Cc4c(F)cccc4Cl)c(=O)n(C)c3nc2n1CCCn1ccnc1 9059607 MFMKGLZQFDPHFM-UHFFFAOYSA-N 469.908 2.585 0 40 JFAB CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)Nc2cccc(C)c2)CC1 9126590 LEVRRSFEMTUPSA-UHFFFAOYSA-N 487.626 2.802 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1 9288643 JYWWTKASMKEKJX-AWEZNQCLSA-N 471.926 2.922 0 40 JFAB CC(C)[C@@H](NC(=O)C[C@@H](CNC(=O)[C@@H]1Cc2ccccc2CN1)c1ccc(Cl)cc1)C(=O)O 9410491 WFFHCCZWNYBRTB-IEIRFRATSA-N 471.985 2.870 0 40 JFAB COc1ccc(N2C[C@@H](NC(=O)N3CCN(c4ccccc4Cl)CC3)CC2=O)cc1OC 9568824 GTVDNKGCAMPRKD-INIZCTEOSA-N 458.946 2.994 0 40 JFAB COc1ccc(CCNC(=O)Cn2c(=O)n(-c3cccc(C)c3)c(=O)c3ccccc32)cc1OC 9615968 LKDOPAPDUHZDPG-UHFFFAOYSA-N 473.529 2.837 0 40 JFAB O=C(COC(=O)Cc1coc2cc3c(cc12)CCC3)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 9666334 VTODSMBQBVWOCZ-UHFFFAOYSA-N 498.557 2.667 0 40 JFAB CN(C(=O)c1ccccc1C(=O)OCCN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1 9702950 BJTPRLNBYPJQLH-UHFFFAOYSA-N 464.499 2.965 0 40 JFAB COC(=O)c1ccc2c(=O)[nH]c(COC(=O)CCCN3C(=O)c4cccc5cccc(c45)C3=O)nc2c1 9764964 LBZXYQRRZMOZLZ-UHFFFAOYSA-N 499.479 2.983 0 40 JFAB CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CN2C(=O)N[C@]3(C[C@@H](C)CC(C)(C)C3)C2=O)c1C 9988534 DCTVFMZEICNMDY-RZFZLAGVSA-N 475.542 2.671 0 40 JFAB CCCn1c(S[C@@H](C)C(=O)NC(=O)Nc2ccccc2)nc2cc(S(N)(=O)=O)ccc21 10380064 QQLVHWYXGQTULS-ZDUSSCGKSA-N 461.569 2.923 0 40 JFAB COc1ccc(CC(=O)Nc2cc(C)nn2-c2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)cc1 12444291 XLGDSSAAJXJFJY-UHFFFAOYSA-N 455.478 2.793 0 40 JFAB O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 12676053 JQVSOOKFYKLSMS-UHFFFAOYSA-N 499.633 2.867 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)[C@H]1CC(=O)N(CCc2ccccc2)C1 12790123 XBZQFYBFTCCSDD-FQEVSTJZSA-N 455.580 2.891 0 40 JFAB C[C@@H](OC(=O)c1sccc1S(=O)(=O)NC1CC1)C(=O)NC12CC3CC(CC(C3)C1)C2 12791705 ASXQAIYZZBYNBN-CSNVJCEJSA-N 452.598 2.819 0 40 JFAB CCOC(=O)c1ccc(OC[C@@H](O)Cn2nc(C)c(S(=O)(=O)N3CCc4ccccc43)c2C)cc1 13006021 WKWSGKPUZDCCDG-NRFANRHFSA-N 499.589 2.868 0 40 JFAB CCOc1ccc([C@@H](C(=O)NCCOC)N(C(=O)Cn2nnc3ccccc32)c2cccnc2)cc1 13509220 BLLZXIASPFSNMA-VWLOTQADSA-N 488.548 2.762 0 40 JFAB COCCCNS(=O)(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)cc1 13518975 GYDBVIPOMBKZIC-OAHLLOKOSA-N 465.959 2.646 0 40 JFAB O=C1C[C@H](N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)C(=O)N1CCc1ccccc1 14360159 RQKMZYNBYHFPCK-DEOSSOPVSA-N 477.586 2.516 0 40 JFAB O=C(NC1CCN(Cc2ccccc2)CC1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 15564712 SCHZVROPQPPUBO-UHFFFAOYSA-N 478.014 2.755 0 40 JFAB Cc1ccc(N2C[C@H](C(=O)N3CCN(c4ncnc5c4nnn5-c4ccc(C)cc4)CC3)CC2=O)cc1 17052377 TYAHHGMRIWRQLF-HXUWFJFHSA-N 496.575 2.529 0 40 JFAB CCN1c2nc3ccccn3c(=O)c2C[C@]2(C(=O)N(Cc3ccc(C)cc3)C(=O)N=C2O)[C@H]1C 17112705 RMPGLVRBTBTYEP-CPJLOUKISA-N 459.506 2.879 0 40 JFAB O=C(CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(Cl)cc1)c1ccccc1 17178144 HGXAFUJTSNRROB-UHFFFAOYSA-N 453.911 2.863 0 40 JFAB CCOC(=O)c1cn[nH]c1S(=O)(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 17306767 QRKKESCDYNPSSM-UHFFFAOYSA-N 454.552 2.682 0 40 JFAB Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1CCCN1CCOCC1 19707661 WBWKPGIEXCQIEE-UHFFFAOYSA-N 451.552 2.722 0 40 JFAB CN1CCN(C(=O)CSc2nc3ccc(N4C(=O)c5ccccc5C4=O)cc3s2)CC1 19831660 MTRZVNHNZPAMAU-UHFFFAOYSA-N 452.561 2.963 0 40 JFAB COc1ccc([C@@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cc1 20017869 DGDIVCGSLXNRTI-MRXNPFEDSA-N 462.568 2.991 0 40 JFAB COc1ccccc1CNC(=O)c1c(N)n(CCCN2CCOCC2)c2nc3ccccc3nc12 20403509 TWLUTHNOGHJNOM-UHFFFAOYSA-N 474.565 2.828 0 40 JFAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)NCC(C)(C)N1C[C@H](C)O[C@@H](C)C1 21526701 JSMQJTXUXSBYKY-STQMWFEESA-N 456.513 2.697 0 40 JFAB O=C(CN1CCN(C(=O)C2CCN(c3nc4ccccc4o3)CC2)CC1)NCc1ccccc1 22600721 GZZWELFXZAMSNL-UHFFFAOYSA-N 461.566 2.505 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2C)CC1 24611558 SKDAEPVTCZCYMN-UHFFFAOYSA-N 490.578 2.979 0 40 JFAB COc1ccc(-n2c(S[C@H](CN3CCOCC3)CN3CCCC3=O)nc3ccccc3c2=O)cc1 24978534 UVXZRHBEVMQQQE-OAQYLSRUSA-N 494.617 2.810 0 40 JFAB COc1ccc2c(c1)CCC[C@@]21NC(=O)N(CN2CCN(c3ccc(C(C)=O)cc3)CC2)C1=O 25765491 CAZDSJDGDOWUMP-AREMUKBSSA-N 462.550 2.761 0 40 JFAB CS(=O)(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccccc3Cl)cc2)CC1 32125304 RBLIKTYNDXPABO-UHFFFAOYSA-N 452.989 2.548 0 40 JFAB CC(C)c1ccc([C@]2(C)NC(=O)N(CC(=O)c3ccc4c(c3)CCN4S(C)(=O)=O)C2=O)cc1 32727451 ULPHDHMOGJLZKT-DEOSSOPVSA-N 469.563 2.782 0 40 JFAB CC[C@@]1(c2ccccc2)NC(=O)N(CN2CCCc3cc(S(=O)(=O)N(C)C)ccc32)C1=O 32803778 ISAPTMRZQYUEHE-QHCPKHFHSA-N 456.568 2.504 0 40 JFAB S=c1n(CN2CCOCC2)nc([C@@H]2COc3ccccc3O2)n1-c1ccc2c(c1)OCCO2 33406788 SPSLGMZHPQWJGV-NRFANRHFSA-N 468.535 2.977 0 40 JFAB COc1ccc(Cl)cc1NC(=O)CN1CCN(S(=O)(=O)c2cc(C)ccc2C)CC1 34866228 PNMKVVYVJHSMGU-UHFFFAOYSA-N 451.976 2.910 0 40 JFAB C[C@@H](NC(=O)N1CCN(C(=O)CCCc2c[nH]c3ccccc23)CC1)C(=O)Nc1nccs1 36579903 GRLZNOBKLBJHBF-MRXNPFEDSA-N 468.583 2.828 0 40 JFAB CCOc1ccc(-c2noc(Cn3cnc4c(nnn4Cc4ccccc4C)c3=O)n2)cc1OC 38652184 DPLNFIIDGUSBMU-UHFFFAOYSA-N 473.493 2.850 0 40 JFAB COc1cc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3)C2)cc(OC)c1OC 40072533 JWCBFDINBWSGQO-CYBMUJFWSA-N 462.886 2.901 0 40 JFAB O=C(Cc1nc(COC(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2)cs1)NCc1ccccc1 40072559 BPOUFUCRLSJOLE-KRWDZBQOSA-N 493.541 2.827 0 40 JFAB C[C@@H](OC(=O)CNS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccc2c(c1)OCCO2 40159218 OKRZSXGHAKEHKE-LLVKDONJSA-N 489.333 2.613 0 40 JFAB NC(=O)[C@@H]1CC(C(=O)N2CCC[C@@H](c3nc(-c4cccc(F)c4)no3)C2)=NN1c1ccccc1 58166691 BUKAEZCZLOAJOZ-UZLBHIALSA-N 462.485 2.702 0 40 JFAB C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4C[C@@H](O)[C@@]5(O)C[C@@H](O)[C@H](O)C[C@]5(C)[C@@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 70691531 JASYOPOIUHUBJK-QYVFDFGXSA-N 464.643 2.850 0 40 JFAB biogenic Cn1ccnc1CN1C(=O)CO[C@H](c2ccc(NC(=O)c3ccc(F)c(Cl)c3)cc2)[C@H]1CO 72321509 JBLZKZFDWZCRIE-DENIHFKCSA-N 472.904 2.926 0 40 JFAB biogenic,in-vitro CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 222826676 GPPFJUDWNYCKON-QFIPXVFZSA-N 493.601 2.932 0 40 JFAB C[C@@H](C(=O)NCCN1CCOCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1 222853393 ODAGXGDLFVYAPL-IBGZPJMESA-N 459.974 2.585 0 40 JFAB CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223504806 MVZMUAXTGDDYOJ-YUXAGFNASA-N 469.582 2.670 0 40 JFAB COC(=O)CSc1nnc(NC(=O)CCCN(c2ccc(C)c(C)c2)S(C)(=O)=O)s1 223560877 BQEUYLWONLYKQS-UHFFFAOYSA-N 472.614 2.605 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 225224970 GTGKFVZLWVGXCA-INIZCTEOSA-N 485.528 2.943 0 40 JFAB Cc1cccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCCCn4ccnc4)CC3=O)cc2)c1 408614663 GAXWYQLVRPTILH-FQEVSTJZSA-N 475.549 2.768 0 40 JFAB COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2F)cc1C(=O)N1CCOCC1 408693206 KLODRZPUZYXFGJ-UHFFFAOYSA-N 473.320 2.870 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC(C)=O)c(=O)n2[C@@H]1c1ccc(F)cc1 408776877 ROHZXHPWYFOZLL-VLOXRPPESA-N 480.517 2.863 0 40 JFAB COc1ccc(Cn2nc3n(c(=O)c2=O)CCC32CCN(C(=O)c3cc(C)cc(C)c3)CC2)cc1 585106535 ZAPXCFYGNGSSIK-UHFFFAOYSA-N 474.561 2.656 0 40 JFAB Cc1ncnc(C(=O)N2CCO[C@]3(C2)C(=O)N(Cc2cccnc2)C[C@H]3c2ccccc2)c1C 1565556582 WGENPLDKWBALOS-NVQXNPDNSA-N 457.534 2.526 0 40 JFAB CC[C@@H]1CCCCN1C(=O)CN1CCO[C@@]2(CC=CCc3ccccc3OCCNC2=O)C1 2037885022 QFEFNRRTUKSQNW-GJZUVCINSA-N 455.599 2.546 0 40 JFAB CN(C)S(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2Cl)C[C@H]2CCCO2)cc1 933206 WLWAGRLTEZIQKX-QGZVFWFLSA-N 473.016 2.960 0 40 JFAB O=C(CSC1=Nc2ccccc2C2=N[C@@H](CC(=O)NCc3ccco3)C(=O)N12)NCc1ccco1 2967852 AITKNYOXEOBMCN-IBGZPJMESA-N 491.529 2.587 0 40 JFAB O=C(Nc1ccc(I)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 3071858 HIAWUEBRSXPGGJ-UHFFFAOYSA-N 472.304 2.564 0 40 JFAB CC(C)(C)NC(=O)[C@H](c1ccncc1)N(C(=O)CNC(=O)c1ccco1)c1ccc2c(c1)OCO2 4092246 YJDBMFFLQVBFGK-QFIPXVFZSA-N 478.505 2.822 0 40 JFAB O=C(NC1CCCCC1)[C@H]1N(c2cccnc2)C(=O)[C@@H]2[C@@H](C(=O)Nc3ccccc3F)[C@H]3C=C[C@@]12O3 4093087 QPDUKYBTNFQFEO-PUJHRNRVSA-N 490.535 2.963 0 40 JFAB O=C(COC(=O)[C@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(Cl)cc1)c1cccc(Cl)c1 8692613 SFDSGBWVDDDJEM-NVXWUHKLSA-N 458.319 2.543 0 40 JFAB COc1ccc([C@@H]2CC(=O)c3cnc(N4CCN(C(=O)c5ccco5)CC4)nc3C2)cc1OC 8758955 YCBGVIMYBBUTQJ-KRWDZBQOSA-N 462.506 2.962 0 40 JFAB O=C(c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)N1CCC(C(=O)N2CCCCCC2)CC1 8855740 ZEKNMIOTKQWODI-UHFFFAOYSA-N 498.045 2.616 0 40 JFAB Cc1oc2c(c(C)cc3oc(=O)c(CC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)c(C)c32)c1C 8876882 ZMAWEYYSAUPMJC-NRFANRHFSA-N 456.495 2.657 0 40 JFAB biogenic CCOc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2[C@H]2CCS(=O)(=O)C2)ccc1O 8917266 JORFMEGBTPBDBZ-VBKZILBWSA-N 455.488 2.630 0 40 JFAB CN(Cc1nc2ccccc2s1)C(=O)CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 8923104 WBLXHVKOMJISNO-UHFFFAOYSA-N 476.599 2.790 0 40 JFAB O=C(OCC(=O)N1N=C(c2cccs2)C[C@@H]1c1ccco1)c1ccccc1CN1C(=O)CNC1=O 8993927 JZHUECYNTXXQNO-GOSISDBHSA-N 492.513 2.928 0 40 JFAB O=C(NCc1cn2ccccc2n1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 9378324 DZWGLZMMLDLRAB-UHFFFAOYSA-N 452.580 2.930 0 40 JFAB CCC(=O)NC1=NN(C(=O)CC)[C@]2(S1)C(=O)N(C[C@H]1COc3ccccc3O1)c1ccccc12 9420826 QCRZEYOKGPPRRQ-IZHWHUGBSA-N 480.546 2.809 0 40 JFAB CCOC(=O)N1CCN(C(=O)CSc2ncnc3c2cnn3-c2ccc(Cl)cc2)CC1 9517664 UJQKBLBEDFUFOX-UHFFFAOYSA-N 460.947 2.862 0 40 JFAB COc1ccc(NC(=O)CSc2nc(NC(C)=O)c(NC(=O)c3ccc(F)cc3)c(=O)[nH]2)cc1 9518263 LSPFHRDMNLJWPU-UHFFFAOYSA-N 485.497 2.859 0 40 JFAB O=C(Nc1ccc2c(c1)OCO2)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1 9579974 WVJWLAIYVNEQQP-UHFFFAOYSA-N 454.460 2.875 0 40 JFAB C[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)C1=O 9594747 KCPUXQONMZPABQ-UUOWRZLLSA-N 453.470 2.728 0 40 JFAB CC(C)c1ccc(-c2nnn(CC(=O)N(Cc3ccccc3)[C@@H]3CCS(=O)(=O)C3)n2)cc1 9663119 JLZGIGDVKFHSFE-OAQYLSRUSA-N 453.568 2.679 0 40 JFAB O=C(CSc1nnc(N2CCOCC2)n1Cc1ccccc1)N1CCN(c2ccccc2)CC1 10037330 QAUXMMHMFIYSJP-UHFFFAOYSA-N 478.622 2.604 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)NCCCn2cnc3ccccc32)c1 10037714 JKDHSXMQXIGDLP-UHFFFAOYSA-N 499.637 2.724 0 40 JFAB Cn1ccnc1[C@H](NC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)c1ccc(F)cc1 10656337 HCSVAINGXNLNBX-OPAMFIHVSA-N 450.470 2.589 0 40 JFAB Cn1c(=O)c2c(n(C)c1=O)n1c(-c3ccc(Br)cc3)nnc1n2Cc1ccccc1 10968521 JKUUWVHFRVDOLA-UHFFFAOYSA-N 465.311 2.559 0 40 JFAB CCCCn1c(COC(=O)c2cc3ccccc3c(=O)[nH]2)nc2cc(S(N)(=O)=O)ccc21 12507667 HAASLTYYYKINDF-UHFFFAOYSA-N 454.508 2.682 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3c[nH]c(=S)n3-c3ccc(F)cc3)CC2)cc1 12554374 ICDFITPOKUBMAM-UHFFFAOYSA-N 476.555 2.829 0 40 JFAB CN(CC(=O)Nc1ccccc1Br)C(=O)CN1CCN(c2ccccc2F)CC1 12606663 HXLMCJALCGNFEQ-UHFFFAOYSA-N 463.351 2.807 0 40 JFAB COc1ccc(C(=O)N2CCC(C(=O)Nc3ccccc3)CC2)cc1S(=O)(=O)N1CCCC1 12685865 VFUAZIZVNAUAIW-UHFFFAOYSA-N 471.579 2.971 0 40 JFAB Cc1cc(C)n2c(SCC(=O)N3CCCc4cc(S(=O)(=O)N5CCCC5)ccc43)nnc2n1 12785317 AHCLOXZCMRSDLV-UHFFFAOYSA-N 486.623 2.597 0 40 JFAB O=C1CN(C(=O)c2cccc(S(=O)(=O)NCCC(c3ccccc3)c3ccccc3)c2)CCN1 12818691 KRIGEWLAKHYDAI-UHFFFAOYSA-N 477.586 2.759 0 40 JFAB CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nnc(-c3ccccc3)n2CCOC)C1=O 12856474 VPDBFNUAXWVGJV-XMMPIXPASA-N 494.577 2.572 0 40 JFAB CCOC(=O)/C=C/c1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1 13001458 JZQJYLZVBAZJLL-JXMROGBWSA-N 461.540 2.907 0 40 JFAB O=S(=O)(c1cccs1)N1CCC[C@@H](c2nc(O)c3nnn(Cc4ccccc4)c3n2)C1 13997834 KIIPUHAXEIHPBM-OAHLLOKOSA-N 456.553 2.605 0 40 JFAB CCOc1ccc(OCCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1 14245470 KACNZUFBQSEZMQ-QGZVFWFLSA-N 450.532 2.820 0 40 JFAB CCCCn1c(N)c(N(CC(C)C)C(=O)c2ccc3c(c2)NC(=O)[C@@H](C)S3)c(=O)[nH]c1=O 14669752 RLSQDUASKNFCJD-CYBMUJFWSA-N 459.572 2.654 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)c2cccc(S(=O)(=O)N(C)C)c2)c1 15701624 SLUHTLWLDVMHNR-UHFFFAOYSA-N 453.586 2.528 0 40 JFAB CC(C)n1nc(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c2ccccc2c1=O 16024857 NCEBLDSDWHBZGL-UHFFFAOYSA-N 464.507 2.821 0 40 JFAB C[C@H](NC(=O)[C@@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1)c1ccc(S(N)(=O)=O)cc1 17852510 CBVDGWUJEZDKCQ-GXTWGEPZSA-N 455.458 2.583 0 40 JFAB CCS(=O)(=O)N1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CC[C@@H](C(C)(C)C)C4)CC1 20143537 OEQPJLPXTRKYGJ-CQSZACIVSA-N 452.646 2.603 0 40 JFAB C[C@@H](OC(=O)CN1C(=O)N[C@@](C)(CCc2ccccc2)C1=O)C(=O)Nc1ccc(N(C)C)cc1 22104662 LCGPIIVAPGPGHG-NSYGIPOTSA-N 466.538 2.566 0 40 JFAB COc1ccc(S(=O)(=O)NC[C@H](c2cccnc2)N2CCN(Cc3ccccc3)CC2)cc1 22784508 JOJZDVLGOJWEHZ-RUZDIDTESA-N 466.607 2.928 0 40 JFAB CN1CCN(CCCNC(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)CC1 22829483 ZQIFLFNQVOHZFP-UHFFFAOYSA-N 499.464 2.942 0 40 JFAB COc1c(Br)cc(Cl)cc1S(=O)(=O)N1C[C@H](C(N)=O)Oc2ccccc21 24370648 HNWFFWSRKBASAJ-CYBMUJFWSA-N 461.721 2.553 0 40 JFAB O=C(CCCN1C(=O)NC2(CCCC2)C1=O)OCc1nc2scc(-c3ccco3)c2c(=O)[nH]1 25049424 DERGJRJBYRFBEZ-UHFFFAOYSA-N 470.507 2.933 0 40 JFAB Cc1c(CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c(=O)n(-c2ccccc2)n1C 25460641 CAYCVRQPKYHIEF-UHFFFAOYSA-N 460.987 2.644 0 40 JFAB O=C(c1cc(C2CC2)nn1-c1ccccc1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 32674737 IJCPOLQRFISLAF-DEOSSOPVSA-N 458.518 2.874 0 40 JFAB CC(=O)N1C[C@H](C(=O)OCc2nc(N)nc(Nc3ccc(Cl)cc3)n2)Oc2ccccc21 32854394 FJPUJQACZWKKLG-QGZVFWFLSA-N 454.874 2.708 0 40 JFAB COc1ccc(-n2nc(-c3n[nH]c(-c4cccnc4)n3)c(N3CCN(c4ccccn4)CC3)n2)cc1 33435941 HMZHUZPMVKETII-UHFFFAOYSA-N 480.536 2.845 0 40 JFAB CC(C)[C@@H](NC(=O)Cc1cccc2ccccc12)C(=O)N1CCN(CC(=O)N2CCCCC2)CC1 35336378 FPGYWHPRUMHFCZ-HHHXNRCGSA-N 478.637 2.680 0 40 JFAB COc1ccc(NC(=O)COC(=O)c2ccnc(Cl)c2)cc1S(=O)(=O)N1CCCCC1 40017794 MCZPBNVMFVUKOR-UHFFFAOYSA-N 467.931 2.714 0 40 JFAB NC(=O)c1c(SCC(=O)Nc2cccc(Br)c2)sc2c(O)cc(=O)[nH]c12 40287852 QQYLIXAORAIXIS-UHFFFAOYSA-N 454.327 2.887 0 40 JFAB CC(C)C(=O)NC[C@H]1CCCN(C(=O)C2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)C1 58215449 IOSYQAXRDXAXRI-CZIOWHBQSA-N 461.628 2.710 0 40 JFAB CCOC(=O)c1ccccc1NC(=O)Cn1cnc2nc(N3CCC[C@@H](C)C3)sc2c1=O 67226162 PUUYQKPSXXWWJQ-CQSZACIVSA-N 455.540 2.905 0 40 JFAB CCCCCCn1c(N2CCN(Cc3ccccc3Cl)CC2)nc2c1c(=O)[nH]c(=O)n2C 95536308 QLAKSWGBOZRZME-UHFFFAOYSA-N 458.994 2.979 0 40 JFAB CCc1ccc(OC)c(S(=O)(=O)N2CCN(S(=O)(=O)c3cc(CC)ccc3OC)CC2)c1 95945989 PEKRXJBUQLZUCI-UHFFFAOYSA-N 482.624 2.524 0 40 JFAB CC(C)[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1)C(=O)O 100773100 VKHDMAIYRBONQW-MHORFTMASA-N 453.580 2.534 0 40 JFAB Cc1nc(N(CC(=O)O[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)S(=O)(=O)c2ccc(N)cc2)c(C)n1N 102132056 YZUYJGBWINCVHS-ONGXBYRLSA-N 477.631 2.995 0 40 JFAB CCOc1c(Br)cc(/C=c2/s/c(=C/C(=O)C(C)(C)C)n(C)c2=O)cc1OC 105625303 ZTUYXRIYVJHALZ-OMRAMHMRSA-N 454.386 2.841 0 40 JFAB CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 222437958 HWDXNHXHVYASLJ-SFHVURJKSA-N 463.575 2.844 0 40 JFAB CS(=O)(=O)N(CCCC(=O)NCc1ccccc1CN1CCOCC1)c1ccccc1F 223077288 DVZMKBJGHNBEFB-UHFFFAOYSA-N 463.575 2.521 0 40 JFAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 223726686 WCDDFVCRFBQWKE-NRFANRHFSA-N 485.606 2.863 0 40 JFAB CC[C@@H](Oc1ccc(C)cc1C)C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 224492450 HJVQVKWENLLUFA-JOCHJYFZSA-N 476.595 2.677 0 40 JFAB CCOC(=O)Cc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)cc1 226084076 DLGFQKXJSIODGH-SFHVURJKSA-N 460.552 2.840 0 40 JFAB O=C1NC[C@@H]2CCC[C@@H](CCOc3ccccc3C(=O)N3CCN(Cc4ccc(F)cc4)C[C@@H]13)O2 253407470 WMFUUBKBGGECOR-FIXSFTCYSA-N 481.568 2.989 0 40 JFAB CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc4c(c3)OCO4)c(=O)n2[C@@H]1c1ccccc1OC 254607546 VTVZUVQMRDUGPF-JOCHJYFZSA-N 478.526 2.536 0 40 JFAB CC(=C/c1ccccc1)/C=N/N=C1/S[C@@H](CC(=O)NCC(=O)O)C(=O)N1Cc1ccco1 255960460 DLZGYZUAZLZQDD-AWIAJEHPSA-N 454.508 2.760 0 40 JFAB CC(C)C[C@]1(O)CCN(CC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)C[C@@H]1Oc1ccc(F)cc1 257275675 NQKWAIZCBKXIQB-JYFHCDHNSA-N 484.572 2.885 0 40 JFAB CC(=O)c1cccc(N(CC(=O)Nc2ccc(I)cc2)S(C)(=O)=O)c1 409382345 SFKITHSIIZWFCJ-UHFFFAOYSA-N 472.304 2.899 0 40 JFAB CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5ccc(CC)cc54)[C@H]3C2=O)cc1 504669290 UYTQJFCWQDZMCT-HRGDABNKSA-N 473.529 2.857 0 40 JFAB biogenic CC(=O)Nc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)cc1 3345665 CNOHURNGCAMFFJ-UHFFFAOYSA-N 455.458 2.811 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3ccc(-n4cnnn4)cc3)cc2)cc1 3422702 IYCBGBYEYRQJHU-UHFFFAOYSA-N 478.534 2.813 0 40 JFAB COc1cc(C)ccc1OCC(=O)NCCN1C(=O)S/C(=C\c2ccc3c(c2)OCO3)C1=O 3558083 SBDUBZOKNVOKHY-JAIQZWGSSA-N 470.503 2.964 0 40 JFAB CN1C(=O)N(C)[C@@]2(c3ccccc3)Nn3c(s/c(=C\c4ccccc4F)c3=O)=N[C@]12c1ccccc1 8686797 RFFDZWYVIMUFAR-KYDOHJILSA-N 499.571 2.758 0 40 JFAB CCCCn1cnc2c1c(=O)n(CC(=O)c1ccc3c(c1)OCO3)c(=O)n2Cc1ccccc1 8706391 YQJRZOQYHPRNDU-UHFFFAOYSA-N 460.490 2.820 0 40 JFAB CCOc1cc(CNCCNC(=O)c2nonc2N)cc(Cl)c1OCc1ccccc1F 8723269 VTTQJTHJFQLNOY-UHFFFAOYSA-N 463.897 2.942 0 40 JFAB Cc1nn(CC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)c(C)c1S(=O)(=O)N1CCC(C)CC1 8880788 OJARPYDTNOFXHE-INIZCTEOSA-N 473.599 2.684 0 40 JFAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3nn(C)c(=O)c4ccccc34)cc2)cc1 9120745 GZVLMUXQEOAVGV-UHFFFAOYSA-N 464.503 2.995 0 40 JFAB Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc4c(c3)n(C)c(=O)n4C)n2C)c(C)c1 9263851 KCSPTJXBRKOYBA-UHFFFAOYSA-N 466.567 2.932 0 40 JFAB CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCC(=O)Nc2ccc(OC(F)F)cc2)c1 9285876 ZIKSGQOIBRSTIV-UHFFFAOYSA-N 497.520 2.934 0 40 JFAB Cn1c(=O)c2c(ncn2CCCC(=O)N2CCCC[C@@H]2c2nc3ccccc3s2)n(C)c1=O 9669615 QFBDAYLFLFLARH-MRXNPFEDSA-N 466.567 2.577 0 40 JFAB CCOc1ccc(NC(=O)CSc2nnc3n2CCCCC3)cc1S(=O)(=O)N1CCCC1 9728933 ZVJRNCJFWHBDAB-UHFFFAOYSA-N 479.628 2.919 0 40 JFAB CNc1nnc(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)s1 9781338 KZYWHKWOPVMCEL-UHFFFAOYSA-N 471.630 2.884 0 40 JFAB COc1ccc(Cn2c(=O)c3cccnc3n(CC(=O)Nc3cc(Cl)ccc3OC)c2=O)cc1 9830956 ZDALELOYSGUUQC-UHFFFAOYSA-N 480.908 2.916 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3NS(=O)(=O)c3ccccc3)CC2)cc1 10112111 PSKJYHFUCKQDCE-UHFFFAOYSA-N 499.614 2.943 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)cc1 10217845 HFMMHZQHGKTIGL-OAQYLSRUSA-N 499.589 2.754 0 40 JFAB COC(=O)C1=C(CS(=O)(=O)c2ccc(CC(C)C)cc2)NC(=O)N[C@H]1c1ccc(O)c(OC)c1 10273634 FECRAGSLBNTTBK-QFIPXVFZSA-N 488.562 2.854 0 40 JFAB O=C(CNC(=O)c1cccc(Cl)c1)NCc1ccc(S(=O)(=O)N2CCCCC2)s1 10769516 CVDJDMRLNFEZIS-UHFFFAOYSA-N 455.989 2.622 0 40 JFAB C[C@@H](Oc1cccc(Br)c1)C(=O)NCCNC(=O)c1nc(-c2ccc(F)cc2)no1 12364835 WANYYDQCNBTUPY-GFCCVEGCSA-N 477.290 2.952 0 40 JFAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(C/C=C/c3ccccc3)CC1)n2Cc1ccc(Cl)cc1 12547470 KPVGJEQREMCAMJ-VMPITWQZSA-N 490.995 2.960 0 40 JFAB CCOC(=O)C1=C(COC(=O)CCc2cc(OC)ccc2OC)NC(=O)N[C@@H]1c1ccc(C)o1 12740108 GTNUWHGGQAEBEZ-JOCHJYFZSA-N 472.494 2.952 0 40 JFAB CCc1cc2c(=O)n(NC(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)cnc2s1 12743074 RSVZBKZNMOESNJ-UHFFFAOYSA-N 460.581 2.825 0 40 JFAB COc1ccc2[nH]c3c(c2c1)CCN1C(=O)CN(Cc2cc(OC)c(OC)c(OC)c2)C(=O)[C@]31C 12866052 LUEKGNPJXYXWGQ-SANMLTNESA-N 479.533 2.845 0 40 JFAB biogenic Cc1ccc(S(=O)(=O)N2CCN(C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)CC2)c(C)c1 12919885 CVANWQPKLMUCRY-GOSISDBHSA-N 459.568 2.852 0 40 JFAB CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(N4C(=O)CCC4=O)cc3)CC2)cc1 12984402 ZOMGXEXLYWTNEF-UHFFFAOYSA-N 469.563 2.610 0 40 JFAB O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)Nc1cccc2ccccc12 13037960 VRKQMAKIEVMSDK-UHFFFAOYSA-N 481.574 2.946 0 40 JFAB O=C(CN1C(=O)NC2(CCCCC2)C1=O)Nn1cnc2scc(-c3ccc(F)cc3)c2c1=O 13100674 CMIOPDFKSYHTBS-UHFFFAOYSA-N 469.498 2.589 0 40 JFAB CC[C@@H](C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)N(c1cccc(Cl)c1)S(C)(=O)=O 13712413 VOYMBHWMIGVHEH-FQEVSTJZSA-N 494.013 2.958 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(OC(F)F)cc3)CC2)cc1 13960375 WWMIQZDQYJXUMX-UHFFFAOYSA-N 469.510 2.632 0 40 JFAB CCCCn1c(N)c(N(CCC)C(=O)c2cc(-c3ccco3)nc3c2c(C)nn3C)c(=O)[nH]c1=O 14169864 CENVNFFHYNEPFW-UHFFFAOYSA-N 479.541 2.826 0 40 JFAB COC(=O)c1ccc(NC(=O)CSc2nnc([C@H](C)N3C(=O)COc4ccccc43)n2C)cc1 15019029 IKEWTKSPAJELFI-AWEZNQCLSA-N 481.534 2.819 0 40 JFAB COc1ccc(COC[C@H](O)CN2C(=O)N[C@@](C)(c3ccc(Br)cc3)C2=O)cc1 15503388 ZJNDDQKNZRVEQG-UTKZUKDTSA-N 463.328 2.802 0 40 JFAB Cc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2cccc(C)c2C)c1 17135583 QAMDPVYRDGQMME-UHFFFAOYSA-N 476.562 2.891 0 40 JFAB COC(=O)c1c(NC(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)sc(C)c1C 19623563 IMFRYDDYPNKZRE-UHFFFAOYSA-N 461.565 2.951 0 40 JFAB CCCCNC(=O)CC[C@@H]1N=C2c3ccccc3N=C(SCC(=O)NCc3ccco3)N2C1=O 20642696 HTNRWWNBWUJYIP-IBGZPJMESA-N 481.578 2.984 0 40 JFAB Cc1cc(C(=O)CSc2nnc(C[C@@H]3CCS(=O)(=O)C3)o2)c(C)n1C[C@@H]1CCCO1 21623978 SXIJBVVTGVMSCY-HOTGVXAUSA-N 453.586 2.619 0 40 JFAB Cc1cc(C(=O)COC(=O)CCC(=O)N2CCC(c3ccccc3)=N2)c(C)n1[C@@H]1CCS(=O)(=O)C1 21867875 FMILKIQKXOGPNU-HXUWFJFHSA-N 499.589 2.607 0 40 JFAB CCn1c(-c2ccc(Cl)cc2)nn(CN2CCN([C@H]3CCS(=O)(=O)C3)CC2)c1=S 22913754 FRDAEYLRVSWFKF-KRWDZBQOSA-N 456.037 2.517 0 40 JFAB COc1cc(C)c(CN2CCN(C(=O)CSc3nc4nc(C)cc(C)n4n3)CC2)cc1OC 22983160 FIDILQGVGDTZPL-UHFFFAOYSA-N 470.599 2.503 0 40 JFAB O=C(C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1)N1CCN(c2ccc(F)cc2)CC1 24609822 WBRYDXBURBRLOO-UHFFFAOYSA-N 463.550 2.855 0 40 JFAB CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)Nc1ccccc1Br 24682652 ZCWAVTOJOAGOQW-LJQANCHMSA-N 457.328 2.733 0 40 JFAB Cc1cccc(N2N=C(C(=O)N3CCCN(S(=O)(=O)c4ccc(F)cc4)CC3)CCC2=O)c1 32810663 NKHRQWIIFMJTKC-UHFFFAOYSA-N 472.542 2.540 0 40 JFAB O=C(COC(=O)c1ccc(Br)s1)Nc1ccc(NC(=O)CN2CCOCC2)cc1 40049305 DIPMNPMASCHQPJ-UHFFFAOYSA-N 482.356 2.577 0 40 JFAB CCOc1ccccc1NC(=O)[C@H]1CC(=O)Nc2nc(N3CCc4ccccc4C3)[nH]c(=O)c21 40390701 YKVFIHFMCZLKLN-KRWDZBQOSA-N 459.506 2.796 0 40 JFAB COc1cccc(CNC(=O)Cn2c(=O)n(-c3ccc(F)c(C)c3)c(=O)c3sccc32)c1OC 67218773 ANNCLGASUQAQOJ-UHFFFAOYSA-N 483.521 2.995 0 40 JFAB COc1ccc(CCNC(=O)Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3sccc32)cc1OC 67694737 PPDYHTXOIKEXFF-UHFFFAOYSA-N 497.548 2.788 0 40 JFAB CCCNC(=O)Cn1c(=O)/c(=C\c2cccc(C(F)(F)F)c2)s/c1=C/C(=O)C(C)(C)C 97993965 ZVTCXMOXFFOIHG-XZUNHOGQSA-N 454.514 2.679 0 40 JFAB CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 224087019 HEMZUERGQUFKLY-HXUWFJFHSA-N 459.612 2.683 0 40 JFAB CN1CCN(S(=O)(=O)Cc2ccc(C(=O)NCc3ccc(CN4CCCCC4)cc3)cc2)CC1 224526930 NUQDPTXYQKJKGX-UHFFFAOYSA-N 484.666 2.680 0 40 JFAB CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 224623077 KUPQIAATINIZTG-JOCHJYFZSA-N 459.612 2.602 0 40 JFAB CS(=O)(=O)N1CCC(C(=O)N2CCS/C2=C/c2csc(-c3cccnc3)n2)CC1 225260409 SBWKICIPLBFGPZ-GZTJUZNOSA-N 450.611 2.751 0 40 JFAB COc1cccc(-c2noc(CN(C)C(=O)C3CCN(S(=O)(=O)c4ccccc4)CC3)n2)c1 225475089 QIHWBTKRFGKIKQ-UHFFFAOYSA-N 470.551 2.805 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3nc(-c4cccc(C)c4)no3)CC2)cc1 225502113 VPQVIKAGJVCUFI-UHFFFAOYSA-N 470.551 2.771 0 40 JFAB O=C(C[C@H]1CN(C(=O)c2ccno2)CC[C@@H]1Oc1cccc(Br)c1)N1CCOCC1 257247838 JAUFDUQEADTMHC-YJBOKZPZSA-N 478.343 2.596 0 40 JFAB CCCCNS(=O)(=O)c1ccc(OCC(=O)N2CCC(C(=O)OCC)CC2)c(Cl)c1 408636714 UDYORRUHZKLHRN-UHFFFAOYSA-N 460.980 2.599 0 40 JFAB COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(N(C)C)cc3)[C@H]2c2ccc(OC)cc2)cc1 409059530 RXTWSFKMBGXAGJ-DQEYMECFSA-O 473.553 2.786 0 40 JFAB O=C(CNS(=O)(=O)c1ccc(Br)cc1)Nc1ccc(I)cc1 409160307 GDNPFGNMMQOHEQ-UHFFFAOYSA-N 495.136 2.971 0 40 JFAB CN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1)S(C)(=O)=O 409181104 WMNXBVHANGKUIJ-UHFFFAOYSA-N 466.566 2.592 0 40 JFAB CC(C)N1C[C@@H]2C[C@H]1C(=O)NC[C@H]1O[C@H](CCOc3cc(C4CCCC4)ccc3C(=O)N2)CC[C@@H]1O 514287422 ASNPWPOXKMCQQZ-LVBBYBRXSA-N 499.652 2.733 0 40 JFAB O=S(=O)(NC1CC2(CCN(Cc3ccnc(N4CCOCC4)c3)CC2)C1)c1ccccc1 585102752 DBIDEOJTLJCMQR-UHFFFAOYSA-N 456.612 2.641 0 40 JFAB Cc1ccc(C)c2[nH]c(=O)c(CN(CCN3CCOCC3)Cc3nnnn3Cc3ccccc3)cc12 927040 XNDIVIVTSUHNTE-UHFFFAOYSA-N 487.608 2.514 0 40 JFAB CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC(C)(C)C)c2ccncc2)cc1 6089832 YWTVRSCRIMPBMX-IBGZPJMESA-N 496.593 2.921 0 40 JFAB Cc1cc(NC(=O)CCC(=O)N(C[C@H]2CCCO2)[C@@H](C(=O)NC2CCCC2)c2cccnc2)no1 8673020 VZSODILOJVVEDC-HYBUGGRVSA-N 483.569 2.904 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccc(Cl)cc3)C2=O)cc1 8756957 DEZGQUUGMLEAFE-JOCHJYFZSA-N 492.985 2.776 0 40 JFAB CN1C(=O)N(C)[C@]2(c3ccccc3)Nn3c(s/c(=C/c4ccccc4F)c3=O)=N[C@@]12c1ccccc1 8768424 RFFDZWYVIMUFAR-XPKIUNLXSA-N 499.571 2.758 0 40 JFAB C[C@H](C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1)N(C)CC(=O)Nc1cccc(F)c1 9173368 MIBOJGCXALDHEH-QGZVFWFLSA-N 476.574 2.898 0 40 JFAB CC[C@H](C)[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N1CCN(c2ccccc2F)CC1 9218368 RQWDODUSUBUAAF-HRAATJIYSA-N 458.559 2.628 0 40 JFAB COc1ccc(CN2C(=O)[C@@](NC(=O)c3ccc(OC)c(OC)c3OC)(C(F)(F)F)N=C2O)cc1 9281236 WGBBAJDOYMQBHM-NRFANRHFSA-N 497.426 2.666 0 40 JFAB CC(=O)c1ccc(S(=O)(=O)NCc2ccc(C(=O)NCc3cn4ccccc4n3)cc2)cc1 9377638 CIPGEUNVDVDNLB-UHFFFAOYSA-N 462.531 2.945 0 40 JFAB C[C@@H](Sc1nnc(N2CCOCC2)n1Cc1ccccc1)C(=O)N1CC(=O)Nc2ccccc21 9513902 WLRWPFLNCQXOFK-QGZVFWFLSA-N 478.578 2.629 0 40 JFAB O=C(CSc1nnc(NC2CC2)s1)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1 9515555 AIXNZJMTSRMXQN-UHFFFAOYSA-N 492.023 2.530 0 40 JFAB NC(=O)c1c(NC(=O)COC(=O)c2ccc(I)cc2)sc2c1CCC2 9561983 XRNNEIFBDFLRJF-UHFFFAOYSA-N 470.288 2.736 0 40 JFAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)c1c(CC)noc1C 9580505 AYHTVWFNYBRNED-UHFFFAOYSA-N 461.515 2.975 0 40 JFAB COc1ccc(CCNC(=O)CSc2nnc(N3CCCCC3)n2C[C@H]2CCCO2)cc1OC 12107725 UICULYBOCWHIMO-LJQANCHMSA-N 489.642 2.916 0 40 JFAB COc1cccc(C[C@H](NC(C)=O)C(=O)NC2CCN(C(=O)Nc3ccc(C)cc3)CC2)c1 13085124 BKAYJRJNBXDQGP-QHCPKHFHSA-N 452.555 2.864 0 40 JFAB COc1ccc(-c2nc(S(=O)(=O)c3ccc4c(c3)OCCO4)c(N3CCN(C)CC3)o2)cc1 13719610 WVLFPXIZGZHFKX-UHFFFAOYSA-N 471.535 2.706 0 40 JFAB Cc1sc2ncn(CCC(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)c(=O)c2c1C 14856874 BRKXFGYUXKRIRX-UHFFFAOYSA-N 460.581 2.888 0 40 JFAB O=S(=O)(c1ccc2ccccc2c1)N1CCN(c2ncnc3c2nnn3Cc2ccccc2)CC1 15884209 WHUWQUYRSCLQRV-UHFFFAOYSA-N 485.573 2.934 0 40 JFAB O=C(O)CC[C@H]1N[C@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]12 16010350 JMTBODRVADDHBD-VGHKVXAASA-N 488.327 2.779 0 40 JFAB COC(=O)c1cc(C2CC2)nc2c1c(=O)n(CC(=O)Nc1cccc(F)c1)c(=O)n2-c1ccccc1 19625460 VVCNTGRIPNSZKP-UHFFFAOYSA-N 488.475 2.989 0 40 JFAB CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cc1 23124556 WQFTWPWHSNXTKF-UHFFFAOYSA-N 476.551 2.920 0 40 JFAB COc1ccc([C@H](NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)c2nccn2C)cc1 24025933 DEWFDSYJCIGGRU-XLIONFOSSA-N 474.608 2.797 0 40 JFAB CSCC[C@@H](NC(=O)c1ccco1)C(=O)N(C)CC(=O)Nc1ccccc1Br 24819806 IKFSDQDWEGBZFN-OAHLLOKOSA-N 468.373 2.991 0 40 JFAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCN(C(=O)c3ccc(F)cc3)CC2)C1=O 31190490 KIIXNPCMYPBBQX-MHZLTWQESA-N 488.519 2.731 0 40 JFAB C[C@H](c1nc(N)nc(Nc2ccccc2)n1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 32851049 JKOBMKMCYNISIZ-MRXNPFEDSA-N 471.562 2.794 0 40 JFAB COC(=O)COc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1OC 33860666 VMDSLPJMWQHQKV-YBEGLDIGSA-N 482.942 2.949 0 40 JFAB COc1ccc(-n2cnc3cc(C(=O)NCCCN4CCCC4=O)ccc3c2=O)cc1Cl 36357466 KPCAHGGPCQQNNO-UHFFFAOYSA-N 454.914 2.790 0 40 JFAB COc1cc(Br)c(CCNC(=O)C[C@H]2NC(=O)N(c3ccc(F)cc3)C2=O)cc1OC 40119435 IYVABFFXZMLHQM-MRXNPFEDSA-N 494.317 2.779 0 40 JFAB CCCS(=O)(=O)N1CCC[C@H]1C(=O)Nc1nnc(SCc2ccc(C(=O)OC)cc2)s1 49574909 IDLJWQYZXSOMNZ-HNNXBMFYSA-N 484.625 2.760 0 40 JFAB O=C(NCc1ccccc1)C(=O)NC[C@@H](c1ccco1)N1CCN(c2ccccc2F)CC1 56945682 QLJDFKFGSUDOQQ-QFIPXVFZSA-N 450.514 2.715 0 40 JFAB COC(=O)C1=C(CN2CCN(c3ccccc3OC)CC2)NC(=O)N[C@H]1c1cccc(Cl)c1 57415082 GBDRMGOVUJXLLJ-QFIPXVFZSA-N 470.957 2.952 0 40 JFAB CC(C)[C@H](NS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1nc(-c2ccncc2)no1 62613540 SZXFFWHLELICGD-IBGZPJMESA-N 491.595 2.592 0 40 JFAB CN(CCc1ccccn1)C[C@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1ccc(Cl)cc1 67870730 HPCOCPFYCODHPE-CNNODRBYSA-N 463.047 2.898 0 40 JFAB biogenic,in-vitro CC(=O)c1ccc(NC(=O)Cn2c(=O)ncc3cc(S(=O)(=O)N4CCCC[C@H]4C)ccc32)cc1 71772657 DRFPCBJIQHILPN-MRXNPFEDSA-N 482.562 2.801 0 40 JFAB O=C(NCCN1CCC(c2cccs2)CC1)C(=O)Nc1cc2c3c(c1)CCC(=O)N3CCC2 77104333 BPNMWKVPXCLKAS-UHFFFAOYSA-N 466.607 2.908 0 40 JFAB COCCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](C(=O)C(C)(C)C)N1c3ccc(Br)cc3C=C[C@H]21 96318563 PUVVJEGYMVFOQC-TVFCKZIOSA-N 461.356 2.896 0 40 JFAB COC(=O)COc1ccc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc1Br 205706382 FYZWPDAGZBBUQZ-VGOFMYFVSA-N 472.313 2.989 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 222505193 OQLVDYHUUCLCBZ-CQSZACIVSA-N 472.394 2.923 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1 222718838 LWELSOSBMOORGS-LJQANCHMSA-N 457.596 2.567 0 40 JFAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 225508336 HWGCGWHLJPOFHH-WIYYLYMNSA-N 485.606 2.862 0 40 JFAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)NCC1(c2ccccc2)CCOCC1 225600582 NXQURPUDCJGWMR-UHFFFAOYSA-N 460.596 2.743 0 40 JFAB Cc1ccc2nccc(N3CCC[C@](O)(CN(C)C(=O)c4cccc(OCCCN)c4)C3)c2n1 257297978 RJPDFNNKMLECFI-SANMLTNESA-N 463.582 2.769 0 40 JFAB COc1cccc(CN(C(=O)CN(c2ccc(F)cc2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1 260887707 KFBNHESNRMRTCL-GOSISDBHSA-N 493.601 2.790 0 40 JFAB COc1ccc(S(=O)(=O)N(CC(=O)NC[C@H]2COc3ccccc3O2)c2ccccc2)cc1 260905853 SYTPMHNAYKRGPA-FQEVSTJZSA-N 468.531 2.847 0 40 JFAB CCOC(=O)CN1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)O)c(OCC)c2)C1=O 409058073 QZWDWQUVCYLCOW-NTUHNPAUSA-N 488.312 2.911 0 40 JFAB C[C@H]1COCCCCC2(CCN(C(=O)Cc3ccc(Cl)cc3)CC2)C(=O)N[C@@H](C)C(=O)N1 643564802 HBTKTQINJBADMK-ROUUACIJSA-N 464.006 2.701 0 40 JFAB O=C1Nc2ccccc2[C@H]1C1CCN(C(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)CC1 1115952292 SSYWOMVHTIZEFG-MZNJEOGPSA-N 461.518 2.785 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(OC)c3)c(=O)n2[C@@H]1c1cccs1 707217 ICIKXAMSYXNZKH-DPWKNNTCSA-N 456.545 2.574 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccn(CC)n3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 2787660 UCPSDULKLJBWKR-XYSGSMRZSA-N 456.955 2.668 0 40 JFAB O=C(COC(=O)CCNC1=NS(=O)(=O)c2ccccc21)Nc1ccc(Cl)cc1Cl 3450810 MKISHPFBFSJKNK-UHFFFAOYSA-N 456.307 2.604 0 40 JFAB COc1cccc(-c2nc3n(n2)[C@@H](c2cc(OC)c(OC)cc2OC)C(C(N)=O)=C(C)N3)c1 4574575 DVCUYHRBKTYNEO-FQEVSTJZSA-N 451.483 2.754 0 40 JFAB CCOc1ccc(N(CC(=O)NC(C)(C)C)C(=O)Cn2nnc(-c3ccc(OC)c(OC)c3)n2)cc1 6600886 PFQCBRRAOSXZRK-UHFFFAOYSA-N 496.568 2.704 0 40 JFAB Cc1ccc(F)cc1NC(=O)CSc1nnc(CNC(=O)c2ccc3c(c2)OCO3)n1C 9263797 CISRPQMBUYRXQJ-UHFFFAOYSA-N 457.487 2.652 0 40 JFAB Cc1cccc(N(CCCC(=O)Nc2ccccc2C(=O)N2CCOCC2)S(C)(=O)=O)c1 9426050 CLKDKJXSLTXODK-UHFFFAOYSA-N 459.568 2.652 0 40 JFAB CC[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)C1=O 9562270 ZQKCQCLHPODDQQ-NRFANRHFSA-N 496.948 2.525 0 40 JFAB CCOC(=O)N1CCN(C(=O)Cn2c(=O)n(-c3ccc(C)cc3)c(=O)c3oc4ccccc4c32)CC1 9603193 GXNLDRNBDJPTLH-UHFFFAOYSA-N 490.516 2.508 0 40 JFAB Cc1cc(-n2c(C)cc(C(=O)CSc3nnc(C[C@@H]4CCS(=O)(=O)C4)o3)c2C)no1 9663123 NOJIUEXVDYALDN-AWEZNQCLSA-N 450.542 2.726 0 40 JFAB COc1ccccc1N1CCN(C(=O)C[C@@H](C)CC(=O)NCc2ccc3c(c2)OCO3)CC1 9720542 ZXEIDAGAKNUEMI-SFHVURJKSA-N 453.539 2.805 0 40 JFAB COc1cc([C@H](c2c(O)n[nH]c2C)c2c(C)n[nH]c2O)cc(I)c1O 9763695 WTWDCDSPWSLHBQ-UHFFFAOYSA-N 456.240 2.660 0 40 JFAB O=C(CSc1nnc(NCc2ccco2)s1)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 9789342 CIIOZNFFRBQQKB-CQSZACIVSA-N 456.615 2.794 0 40 JFAB Cc1cc(C)c(S(=O)(=O)N(C)CCCC(=O)O)cc1N(C)S(=O)(=O)c1ccccc1 10435121 RPPCUMOPWDYASP-UHFFFAOYSA-N 454.570 2.614 0 40 JFAB COc1cc2c(cc1OC)CN(S(=O)(=O)CCNC(=O)c1c(F)cccc1Cl)CC2 10705411 HCXTUYSFBUAKMJ-UHFFFAOYSA-N 456.923 2.614 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccccc3F)CC2)cc1OCC 10708001 SPLGBXDGTCNGKK-UHFFFAOYSA-N 466.531 2.535 0 40 JFAB O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1Cc2cc3c(cc2C2(CCCC2)C1)OCCO3 10822429 OMSAQDICWOCBQR-UHFFFAOYSA-N 498.601 2.947 0 40 JFAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)NCCCn3ccnc3)c12 11696215 CBPMAFVLQSRJTF-MRXNPFEDSA-N 484.607 2.844 0 40 JFAB O=C(COC(=O)CCC(=O)c1cccs1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 12539625 IZRRRPMDWOXHTJ-UHFFFAOYSA-N 450.538 2.677 0 40 JFAB C[C@@H]1C[C@@H](C)CN(C(=O)[C@@H](C)N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)C1 12775021 DBXDCFUDAUIPSX-BRWVUGGUSA-N 461.550 2.905 0 40 JFAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)Nc3cccc(OCC(N)=O)c3)CC2)c1C 12931193 JLAYOBXAXYGLIG-UHFFFAOYSA-N 473.595 2.824 0 40 JFAB COc1ccc(OCCN2CCN(C(=O)CCc3c(C)[nH]n(-c4ccc(F)cc4)c3=O)CC2)cc1 12980122 QDDBMUKHRTYIGF-UHFFFAOYSA-N 482.556 2.778 0 40 JFAB O=C(CSc1nnc(-c2cccnc2)n1C1CC1)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 13163771 LCQRERDQLCSRGK-IBGZPJMESA-N 469.592 2.987 0 40 JFAB CC(C)CC(=O)Nc1ccccc1-c1nnn(CC(=O)N2CCN(c3ccc(F)cc3)CC2)n1 13562127 MTTLENFTVUNFKR-UHFFFAOYSA-N 465.533 2.813 0 40 JFAB O=C(Cc1csc(NC(=O)c2ccco2)n1)NC[C@H](c1ccc(F)cc1)N1CCOCC1 14183412 VRDJAYXGUDBLQE-GOSISDBHSA-N 458.515 2.860 0 40 JFAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)[C@H]2Cc3ccccc3CN2S(C)(=O)=O)c1 14230479 RKTICRUBFYGGHM-HSZRJFAPSA-N 499.614 2.837 0 40 JFAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 14232869 BKCFBFAUVJVDHJ-QFIPXVFZSA-N 455.536 2.610 0 40 JFAB Cn1c(=O)c2c(ncn2CC(=O)N2N=C(c3ccc4ccccc4c3)C[C@@H]2c2ccccc2)n(C)c1=O 15224775 JOVJPSKARWIHHQ-HSZRJFAPSA-N 492.539 2.965 0 40 JFAB O=C(CCS(=O)(=O)c1ccc2c(c1)OCCO2)Nc1ccc(I)cc1 15501869 SETVEUCJKZMTAU-UHFFFAOYSA-N 473.288 2.865 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)O[C@H](C)C(=O)Nc2sccc2C(N)=O)c1 15694959 LPSBOHBXAWZNCA-LLVKDONJSA-N 487.987 2.715 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3O)c(=O)n2[C@@H]1c1ccccc1 15931323 KABZUQZQDJDIKE-ITICKHJUSA-N 450.516 2.513 0 40 JFAB COC(=O)c1ccc(CNC(=O)CN(Cc2ccco2)S(=O)(=O)c2cccc(C)c2)cc1 16044030 YNASHHVQJHQXDB-UHFFFAOYSA-N 456.520 2.882 0 40 JFAB Cc1cc(N2CCN(C(=O)c3cccc(S(=O)(=O)N(C)C(C)C)c3)CC2)nc(C(C)C)n1 16103361 CSUZTUHDSCZEPX-UHFFFAOYSA-N 459.616 2.900 0 40 JFAB CCCCNC(=S)N(CCCN1CCOCC1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O 19941025 SOIIPMUJBUACEL-UHFFFAOYSA-N 476.643 2.744 0 40 JFAB CCN1CCN([C@H](c2cc3ccc(C)cc3[nH]c2=O)c2nnnn2Cc2ccc(OC)cc2)CC1 19941481 JITMIYTXAKLDNW-XMMPIXPASA-N 473.581 2.607 0 40 JFAB CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 23559542 IMSQGIDGHIFWDM-FQEVSTJZSA-N 459.472 2.978 0 40 JFAB CC(C)N(C[C@H](O)COc1cccc2ccccc12)C(=O)CCn1c(=O)[nH]c(=O)c2ccccc21 32802801 NMMBUVBGNAPKOJ-FQEVSTJZSA-N 475.545 2.910 0 40 JFAB COc1cc2nc(CN3CCN(C(=O)c4ccc(C(F)(F)F)cc4)CC3)[nH]c(=O)c2cc1OC 32804209 KLNUMLPBPLLTCK-UHFFFAOYSA-N 476.455 2.917 0 40 JFAB O=C1/C(=C/NNS(=O)(=O)c2ccc(Br)cc2)c2ccccc2C(=O)N1c1ccccn1 33014785 JSIOWZRCVCXIBH-QGOAFFKASA-N 499.346 2.855 0 40 JFAB O=C(CN1CCN(c2ccccc2O)CC1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 58172517 WUDBNDPWTWMYAW-UHFFFAOYSA-N 472.611 2.718 0 40 JFAB CCOC(=O)c1ccc(N2CCN(C(=O)N[C@@H](C)c3ccc(OCC(=O)NC4CC4)cc3)CC2)nc1 62588338 QKMBRWACSRKBDM-SFHVURJKSA-N 495.580 2.509 0 40 JFAB O=C(Cc1ccccc1)Nc1ccc(S(=O)(=O)N2C[C@@H]3C[C@@H](C2)Cn2c3cccc2=O)cc1 100820022 BPEVOIWPRSLSAF-PMACEKPBSA-N 463.559 2.838 0 40 JFAB O=C(CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)Nc1nc2ccccc2nc1N1CCCC1 105485620 DLODBNPPDBJNCR-VWLOTQADSA-N 456.506 2.562 0 40 JFAB COc1ccc(NC(=O)c2ccc3nnc([C@@H]4CN(Cc5ccccn5)CCN4C)n3c2)cc1 107189389 IEMYDVXKDAHOOR-QFIPXVFZSA-N 457.538 2.874 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)Nc2ccc(CC(=O)N3CCCC3)cc2)cc1 222747638 LJTBPERCJVOWIJ-UHFFFAOYSA-N 473.595 2.900 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 222818206 QPGBVBLDLFYOJA-GOSISDBHSA-N 483.590 2.632 0 40 JFAB Cc1cccc(OCCNC(=O)c2cc(S(=O)(=O)N3CCN(C)CC3)ccc2Cl)c1C 223952749 WOAYPJCJJYAZRG-UHFFFAOYSA-N 466.003 2.702 0 40 JFAB CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 224623205 ICRKJVXSPRUVAT-QFIPXVFZSA-N 497.617 2.740 0 40 JFAB CNc1cc(N2CCC[C@](O)(CNCc3ccc(OCCN4CCC(C)CC4)c(OC)c3)C2)ncn1 257323646 WLGCDVLVSCBFLD-MHZLTWQESA-N 498.672 2.759 0 40 JFAB CCOC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2C)CC1 408595853 VKOIVZKUNUAGHS-UHFFFAOYSA-N 486.590 2.927 0 40 JFAB COc1ccc(N(CC(=O)NCc2cccnc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 408597343 YRLDALONKREZSF-UHFFFAOYSA-N 455.536 2.919 0 40 JFAB Cc1c(N(CC(=O)NC(C)(C)C)S(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C 408771438 GVPBJNUXMGHVLA-UHFFFAOYSA-N 456.568 2.594 0 40 JFAB COc1ccc([C@@H](CC(=O)NCCC(=O)Nc2ccccn2)c2oc(C)cc(=O)c2O)cc1 1547139281 MKMJVTFVEQJINT-GOSISDBHSA-N 451.479 2.724 0 40 JFAB biogenic COc1ccc(S(=O)(=O)Nc2ccccc2-c2nnn(CC(=O)Nc3ccccc3OC)n2)cc1 1372742 OPPLUVKIADPUJN-UHFFFAOYSA-N 494.533 2.797 0 40 JFAB aggregator C[C@H]1CCc2c(sc(NC(=S)NC(=O)c3c(Br)cnn3C)c2C(N)=O)C1 2747121 BSAACMIQWROWGX-ZETCQYMHSA-N 456.391 2.595 0 40 JFAB CCOc1ccc2nc(NC(=O)CSc3nc4c(c(=O)n(C)c(=O)n4C)n3C(C)C)sc2c1 4103590 UTLBAAZFGNDVIP-UHFFFAOYSA-N 488.595 2.754 0 40 JFAB COCCNC(=S)N(Cc1ccc(F)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 6239034 WMCSQCRAWDGAIZ-UHFFFAOYSA-N 457.527 2.962 0 40 JFAB COCCNC(=S)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc(OC)ccc2[nH]c1=O 6239045 DCSRVVBCBIMHJM-UHFFFAOYSA-N 455.536 2.789 0 40 JFAB Cc1ccc(N2C(=O)N(CC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)C(=O)[C@H]2C)cc1 8638284 XZYINWMGQWCNGC-QGZVFWFLSA-N 470.551 2.575 0 40 JFAB O=C(Nc1cccc(-n2cnnn2)c1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 8825206 MJMJMUWFYXWGIT-UHFFFAOYSA-N 462.535 2.855 0 40 JFAB C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1)C2=O 8883915 ZGAHAXMCAPUVPX-ODXCJYRJSA-N 457.499 2.758 0 40 JFAB O=Cc1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2 8892761 PYKZPRSISQTBHD-UHFFFAOYSA-N 476.522 2.795 0 40 JFAB Cc1cccc(N2CCN(C(=O)[C@@H]3CCCN3C3=NS(=O)(=O)c4ccccc43)CC2)c1C 9367728 CMHAPAKBSCWJSD-NRFANRHFSA-N 452.580 2.566 0 40 JFAB CCOC(=O)c1c(NC(=O)CN2C(=O)CCC2=O)sc(Cc2ccc3c(c2)OCO3)c1C 9390659 PIESEOCBNFYPOA-UHFFFAOYSA-N 458.492 2.640 0 40 JFAB NC(=O)c1c(NC(=O)CSc2nnc(COc3ccc(Cl)cc3)n2N)sc2c1CCCC2 9491568 FQLZFAZICJGYAN-UHFFFAOYSA-N 493.014 2.994 0 40 JFAB CC(C)n1c(SCC(=O)NCCN2C(=O)CSC2=O)nc2cc(Cl)ccc2c1=O 9515251 SYBOTUUBZHKOAD-UHFFFAOYSA-N 454.961 2.535 0 40 JFAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CN1C(=O)C(=O)N(Cc2ccccc2)C1=O 9619340 FVDRJRWMMDYKPD-UHFFFAOYSA-N 467.507 2.528 0 40 JFAB Cc1cccc(C)c1NC(=O)CN(C)[C@@H](C)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F 9684332 JVPQDSMENRBNIH-AWEZNQCLSA-N 450.461 2.734 0 40 JFAB COc1cn(CC(=O)Nc2ccc(NC(C)=O)cc2)c(CSc2nccc(C)n2)cc1=O 10254990 AKIRVMXWAAIQJV-UHFFFAOYSA-N 453.524 2.845 0 40 JFAB Cc1cccc(CC(=O)N2CCN(C(=O)c3cn(C)cc4c(=O)n(-c5ccccc5)nc3-4)CC2)c1 11666192 RHJXUKJJQQJKDZ-UHFFFAOYSA-N 469.545 2.511 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)N[C@@]2(C(F)(F)F)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1 12364408 NXNTXAZBIQNYIU-KRWDZBQOSA-N 490.847 2.592 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccco3)CC2)cc1)c1ccco1 12490877 XATNLINOXUSBAX-UHFFFAOYSA-N 457.508 2.842 0 40 JFAB O=C(CN1CCC(NC(=O)C2CCN(C(=O)OCC(F)(F)F)CC2)CC1)Nc1ccccc1 12904244 VGZDGIHVIMCFCX-UHFFFAOYSA-N 470.492 2.617 0 40 JFAB COc1ccc(C[C@@H](NC(C)=O)C(=O)NC2CCN(C(=O)Nc3ccc(C)cc3)CC2)c(OC)c1 13085338 DNQXBALPGICNAX-HSZRJFAPSA-N 482.581 2.872 0 40 JFAB COc1cc([C@H]2OC(=O)[C@@H]3[C@@H]2C(=O)O[C@H]3c2ccc(OC(C)=O)c(OC)c2)ccc1OC(C)=O 13133268 TZUOQQNNRRRFIM-ZDNVTZCJSA-N 470.430 2.683 0 40 JFAB biogenic,in-vitro CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1cccnc1)Cc1cc2cc(C)ccc2[nH]c1=O 13495314 QACJUWQYTJEAOD-JOCHJYFZSA-N 475.553 2.935 0 40 JFAB COc1cccc(-n2c(SCC(=O)N3CCOCC3)nc3c([nH]c4ccccc43)c2=O)c1 13750075 SGWZXKZSWPHQEX-UHFFFAOYSA-N 450.520 2.827 0 40 JFAB COc1cccc(C(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(Cl)c(Cl)c3)C2)c1 13856715 UVROFCLSJNPKBH-CQSZACIVSA-N 465.289 2.921 0 40 JFAB O=C(CN1CCN(C(=O)CCNC(=O)c2ccccc2)CC1)Nc1ccccc1C(F)(F)F 14113525 DQISACCJJLZJEA-UHFFFAOYSA-N 462.472 2.608 0 40 JFAB COC[C@@H](C)n1c(C)cc(C(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCCO4)C2=O)c1C 14200702 RMRYMDDQFGKRGQ-MYYSRTQBSA-N 455.511 2.733 0 40 JFAB Cc1ccc(N(Cc2nnc(SCC(=O)Nc3ccccc3O)n2C)S(C)(=O)=O)cc1 15019677 MMZCAOBIQPHDMC-UHFFFAOYSA-N 461.569 2.526 0 40 JFAB COc1cc(NC(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2Cl)cc(OC)c1OC 15858297 HGKJIPGVKARMTE-UHFFFAOYSA-N 454.888 2.685 0 40 JFAB COc1ccc(CCNC(=O)CN2C(=O)N[C@@](C)(c3ccc4ccccc4c3)C2=O)cc1OC 16051187 GJECWUIEZWZPIX-SANMLTNESA-N 461.518 2.983 0 40 JFAB COc1cccc(-c2cc(C(=O)NC[C@@H]3CCCO3)c3c(C)nn([C@@H]4CCS(=O)(=O)C4)c3n2)c1 16992875 BCZVBEMJGGNTAB-MJGOQNOKSA-N 484.578 2.684 0 40 JFAB COc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2cccc(C)c2C)c1 17135650 PHDOJGWQXQGJQL-UHFFFAOYSA-N 492.561 2.591 0 40 JFAB COC(=O)c1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1 18422016 RJEQOGIJUKJZCH-QFIPXVFZSA-N 486.480 2.862 0 40 JFAB CCOc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)NCC(C)C)cc2c1 19824522 WYIQUDHQJPULEJ-UHFFFAOYSA-N 460.644 2.982 0 40 JFAB COc1ccc(N2C(=O)CS(=O)(=O)[C@]23C(=O)N(Cc2cccc(F)c2)c2ccccc23)cc1 20577498 REKWZNSGEICMRJ-XMMPIXPASA-N 466.490 2.996 0 40 JFAB O=C(c1ccc(N2C(=O)CCC2=O)cc1)N(CCN1CCOCC1)c1nc2ccccc2s1 20742529 JBBRQJQOWPMQCQ-UHFFFAOYSA-N 464.547 2.929 0 40 JFAB CCN(CC)[C@H](CNC(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1)c1ccccc1 22752890 ACLRSXQSGCPESM-HXUWFJFHSA-N 467.599 2.754 0 40 JFAB C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)N1CCCN(C)c3nc4ccccc4nc31)C2=O 26366389 LUUATYGEMIBQIB-CPJLOUKISA-N 464.570 2.940 0 40 JFAB CC(C)C(=O)Nc1cccc(CNC(=O)[C@H](NC2=NS(=O)(=O)c3ccccc32)C(C)C)c1 32909891 BCMYGNNFOYNUIM-HXUWFJFHSA-N 456.568 2.661 0 40 JFAB Cc1cc(NC(=O)[C@H]2[C@H]3C=C[C@]4(CN([C@H](C(=O)NC5CCCC5)c5ccccc5)C(=O)[C@H]24)O3)no1 35290057 GEFYBGVGMMHBKD-QJMNDWEISA-N 476.533 2.504 0 40 JFAB O=C(CN1CCN(C(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)CC1)N1CCCCCC1 35351380 RDIIBBGHESOGAR-UHFFFAOYSA-N 473.577 2.546 0 40 JFAB Cc1ccc(-c2nn3c(=O)cc(CN4CCN(C(=O)COc5ccc(F)cc5)CC4)nc3s2)cc1 35535448 MCWRLEDRACVZQM-UHFFFAOYSA-N 493.564 2.989 0 40 JFAB Cc1cc(NC(=O)CSc2nnc(N3CCN(C(=O)CC4CCCC4)CC3)s2)no1 35597077 LJPHGMGDGCZRRS-UHFFFAOYSA-N 450.590 2.794 0 40 JFAB COc1ccc(-n2c(-c3ccccc3)cn3c4c(=O)n([C@@H](C)C(C)=O)c(=O)n(C)c4nc23)cc1 39702663 GKOOBLQGTZPZQY-HNNXBMFYSA-N 457.490 2.964 0 40 JFAB O=C(CCn1c(=O)[nH]c(=O)c2ccccc21)N[C@H]1CC(=O)N(c2ccc(Oc3ccccc3)cc2)C1 62572366 FOIDALAUOMRILT-SFHVURJKSA-N 484.512 2.794 0 40 JFAB CCOc1ccccc1N1CCN(CC2=C(C(=O)OC)[C@H](c3ccc(F)cc3)NC(=O)N2)CC1 67204877 BGZAEGGRFCQMPF-QHCPKHFHSA-N 468.529 2.828 0 40 JFAB CCCCOc1ccc(-c2cc3c4nn(CC(=O)Nc5cc(C)on5)c(=O)n4ccn3n2)cc1 67290637 ZVZCEIRUUGHSLV-UHFFFAOYSA-N 461.482 2.925 0 40 JFAB COCCn1nnnc1[C@@H](c1ccc(Cl)cc1)N1CCN(Cc2ccccc2OC)CC1 96299524 GVTBKAILFKYIPA-JOCHJYFZSA-N 456.978 2.889 0 40 JFAB COc1ccc([C@H]2Cn3nnc(C(=O)N4CCN(C(=O)c5cccc(Cl)c5)CC4)c3CO2)cc1 97943578 QHJIXZOSQKDXQZ-OAQYLSRUSA-N 481.940 2.810 0 40 JFAB Cc1ccc([C@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(CCC(=O)O)C(=O)[C@H]45)[C@H]23)cc1 100859934 MKXYAQWMYZNEGM-RYCULTNHSA-N 470.572 2.693 0 40 JFAB O=C(c1ccc(Cl)c(N2CCCCS2(=O)=O)c1)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 218006967 PAETWYOXUQZEOS-DOTOQJQBSA-N 461.971 2.691 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 223129161 ZGYPOWWJXJERTO-SFHVURJKSA-N 482.002 2.668 0 40 JFAB CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O 224087800 YRMQMRFCMPTQDC-FQEVSTJZSA-N 489.638 2.837 0 40 JFAB CCOc1cc(CNC(=O)[C@@H](CC)Oc2ccc(N(C)S(C)(=O)=O)cc2)ccc1OC 224656529 GOJIBOGEDOTZQW-LJQANCHMSA-N 450.557 2.964 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCc1nc(-c2ccccc2)no1 224786618 ZTTCYMHAHLECCZ-UHFFFAOYSA-N 470.551 2.779 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 224857312 DIMBSUDNMVPDPP-GOSISDBHSA-N 463.575 2.844 0 40 JFAB COc1ccc([C@@H](CC(=O)Nc2ccc(I)cc2)NS(C)(=O)=O)cc1 225955730 KMWVEIPOTVUNEB-MRXNPFEDSA-N 474.320 2.919 0 40 JFAB O=C([C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1)N1CCN(C/C=C/c2ccccc2)CC1 408587775 CEHFKMNRZUPJIA-GULCCPCXSA-N 453.608 2.945 0 40 JFAB COC(=O)c1ccc(NC(=O)CN(Cc2ccc(Br)cc2)S(C)(=O)=O)cc1 408611781 RJJZRFGYBXDGSH-UHFFFAOYSA-N 455.330 2.636 0 40 JFAB COC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@@H](C)C=CC[C@H]4C3=O)cc2)cc1 408669346 WDPPBUYNOOTDDW-GNSUPJDDSA-N 476.485 2.970 0 40 JFAB COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(OC)c(OC)c3)[C@@H]2c2ccc(OC)cc2)cc1 409074582 VONMPFUIQURPDM-TYDGBJDKSA-O 490.536 2.737 0 40 JFAB CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)CCc3cnn(C)c3)CCO2)C1=O 643556535 MRUQCZJQFRLTPT-AREMUKBSSA-N 468.598 2.604 0 40 JFAB COc1ccc([C@@H](NS(=O)(=O)c2ccc(-n3cnnn3)c(OC)c2)c2ccccc2)cc1 1325490 ZJFKSPCBWCMPIP-QFIPXVFZSA-N 451.508 2.747 0 40 JFAB O=c1/c(=C/c2ccc(I)o2)sc2n1CN(c1ccc(Cl)cc1)CN=2 2251348 ROGLDXKLXAFUNW-QPEQYQDCSA-N 471.707 2.644 0 40 JFAB COc1ccc(Cl)cc1NC(=O)CN(C)CC(=O)Nc1cc(OC)c(OC)c(OC)c1 2650462 HKEUIMKHGCPZDJ-UHFFFAOYSA-N 451.907 2.883 0 40 JFAB COC(=O)c1ccccc1S(=O)(=O)N(CCCO)Cc1cc2c(C)ccc(C)c2[nH]c1=O 8586359 AWYYDNCWTFUSNE-UHFFFAOYSA-N 458.536 2.505 0 40 JFAB CCOCCCNC(=O)[C@H](c1ccc(OC)cc1)N(Cc1cccs1)C(=O)CNC(C)=O 8591195 NNQIHZKQXDYUIZ-QFIPXVFZSA-N 461.584 2.506 0 40 JFAB O=C(NCCc1ccc(F)cc1)C(=O)NC[C@H](c1cccs1)S(=O)(=O)c1cccs1 8601442 CCUAVGUWVVGQFE-QGZVFWFLSA-N 466.581 2.939 0 40 JFAB CCOc1ccc(Br)cc1S(=O)(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 8686678 MTXHVIDVIYQQGE-UHFFFAOYSA-N 463.375 2.899 0 40 JFAB C[C@H](Sc1nc(-c2ccccc2)cn1N)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 8725028 XCTRBJYXIWITGN-HNNXBMFYSA-N 495.590 2.974 0 40 JFAB Cn1nnnc1SCC(=O)Nc1ccc(C(=O)NCC2(N3CCCCC3)CCCCC2)cc1 8728266 QXQOAGLLRGHBMV-UHFFFAOYSA-N 471.631 2.860 0 40 JFAB COc1cc([C@H]2OCCn3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c32)cc(OC)c1OC 9044446 ZHMCXVREGDMJDI-HSZRJFAPSA-N 477.517 2.851 0 40 JFAB CCN(CC)S(=O)(=O)c1c(C)nn(CC(=O)Nc2ccc(I)cc2)c1C 9112679 VDXJOJXCCRWKMV-UHFFFAOYSA-N 490.367 2.774 0 40 JFAB C[C@H](C(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1)n1cnc2c1c(=O)n(C)c(=O)n2C 9156633 YKQOHFASKWYRAK-CXAGYDPISA-N 480.912 2.619 0 40 JFAB Cc1cccc(C)c1NC(=O)CSc1nnc(CNC(=O)c2ccc3c(c2)OCO3)n1C 9260613 BHYUKOINOWQCIW-UHFFFAOYSA-N 453.524 2.821 0 40 JFAB COCCn1c(SCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)nc2ccccc21 9378322 CAOKROTZOGRRDK-UHFFFAOYSA-N 462.597 2.972 0 40 JFAB C[C@@H](NC(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(-n2cncn2)cc1 9456816 KFLFHALTYGSIMP-GOSISDBHSA-N 453.568 2.862 0 40 JFAB COc1ccccc1NC(=O)CS(=O)(=O)c1cn(CC(=O)N2CCCC2)c2ccccc12 9519633 LAFSCJJPDRCFLW-UHFFFAOYSA-N 455.536 2.685 0 40 JFAB NC(=O)c1c(NC(=O)COC(=O)c2ccccc2SCC(=O)N2CCCC2)sc2c1CCC2 9594630 HSYRZAHHMCXTOL-UHFFFAOYSA-N 487.603 2.846 0 40 JFAB CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2c1CCCCC2 9599753 FWGLLQMPBAJOHZ-UHFFFAOYSA-N 477.608 2.650 0 40 JFAB COCCCNC(=O)CCc1nnc2n(Cc3ccccc3Cl)c(=O)c3ccccc3n12 9831526 PZDGRTANAVAMKH-UHFFFAOYSA-N 453.930 2.831 0 40 JFAB Cc1ccc(C(C)C)c(OC[C@H](O)Cn2c(N3CCC(C)CC3)nc3c2c(=O)[nH]c(=O)n3C)c1 10385532 LHOVGGBXMMMLHY-GOSISDBHSA-N 469.586 2.531 0 40 JFAB CCOC(=O)C1=C(CS(=O)(=O)c2ccc(C)c(C)c2)NC(=O)N[C@H]1c1ccc(O)c(OC)c1 10433670 GATGPAKHJVMSEI-NRFANRHFSA-N 474.535 2.663 0 40 JFAB CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 10708765 RKOKPJRYJWMSIY-QGZVFWFLSA-N 451.570 2.540 0 40 JFAB Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C)C(=O)NCc2ccccc2)cc1C 12472672 ISNDUDPDXNIAJZ-OAHLLOKOSA-N 451.552 2.793 0 40 JFAB COc1ccccc1N(CC(=O)NCCC(C)C)C(=O)Cn1nnc(-c2ccc(C)cc2)n1 12479197 FOIAIVAIIKDOBI-UHFFFAOYSA-N 450.543 2.853 0 40 JFAB COc1ccc(NS(=O)(=O)c2cccc(NC(=O)CCN3C(=O)NC4(CCCC4)C3=O)c2)cc1 12605237 QORQGTCHJNGRCS-UHFFFAOYSA-N 486.550 2.689 0 40 JFAB Cn1cc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1C(N)=O 12910781 SAUJRFWGBZCJHI-UHFFFAOYSA-N 492.907 2.836 0 40 JFAB CCCOc1ccccc1OCC(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1 12917972 BJRJNEGJPISOTH-UHFFFAOYSA-N 464.540 2.522 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)CN3C(=O)NC4(CCCC4)C3=O)cc2)cc1C 12947694 VRYLKDPLQJNREN-UHFFFAOYSA-N 485.562 2.899 0 40 JFAB COc1ccc(CCNC(=O)N2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)cc1OC 12997289 KNLCYSUJCOWJHH-UHFFFAOYSA-N 461.584 2.579 0 40 JFAB Cc1ccc(S(=O)(=O)N[C@@H](C(=O)N(C)CC(=O)Nc2ccc(F)c(F)c2F)C(C)C)cc1 14094389 KTROZOJBKHQIEY-HXUWFJFHSA-N 471.501 2.812 0 40 JFAB COc1ccc(NC(=O)CN(C)C(=O)[C@@H](CCSC)N2C(=O)c3ccccc3C2=O)cc1 15968678 OQRPRLWGVJOYEO-LJQANCHMSA-N 455.536 2.510 0 40 JFAB Cc1cc(S(=O)(=O)N2CCOCC2)ccc1NC(=O)c1cccc(I)c1 16282655 NRLJLLMBYWTZQH-UHFFFAOYSA-N 486.331 2.873 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)N[C@@H](C)c2ccc(OC)c(OC)c2)cc1 20021198 YAPNGBWTFBOXIC-INIZCTEOSA-N 450.557 2.991 0 40 JFAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)N[C@@H](c3ccc(Cl)cc3)c3nccn3C)C2=O)cc1 21600998 NISVZLFPEQUSLE-RDPSFJRHSA-N 481.940 2.755 0 40 JFAB CCOC(=O)C1=C(CN(C)Cc2c(C)nn(CC)c2C)NC(=O)N[C@@H]1c1ccc(OC)c(COC)c1 22820719 CQTGBHVRIDTUPF-XMMPIXPASA-N 499.612 2.978 0 40 JFAB COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCc2nc[nH]c2[C@H]1c1cccc(OC)c1OC 32123869 YSVIVDAIQRUAAN-SIKLNZKXSA-N 464.522 2.868 0 40 JFAB biogenic Cc1cc(CSc2ncccc2C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)no1 32741800 XSWVVKLKUZNZOS-UHFFFAOYSA-N 490.563 2.716 0 40 JFAB CC(C)(C)NC(=O)[C@H]1N(Cc2cccnc2)C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3F)[C@@]3(C)C=C[C@@]12O3 33939888 CHVLMVOAOQLBBG-MGHDIQEJSA-N 492.551 2.815 0 40 JFAB C[C@H](NC(=O)N1CCN(c2ccccc2)CC1)C(=O)Nc1nnc(Cc2ccccc2)s1 61720396 LSWMQXIYLNWBQN-KRWDZBQOSA-N 450.568 2.988 0 40 JFAB CCCCN(CC)C(=O)Cn1c(=O)n(CC(=O)NC2CCCC2)c(=O)c2oc3ccccc3c21 72332015 XAAWGJCZCMZJBW-UHFFFAOYSA-N 468.554 2.617 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 222509002 LSOPPHVKHCNMII-KRWDZBQOSA-N 466.003 2.886 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 222577242 LZDKCGYYERGKJV-CQSZACIVSA-N 472.394 2.777 0 40 JFAB COc1ccc(CCNS(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)cc1OC 222715682 QZSKDDYHSVWLBD-UHFFFAOYSA-N 462.553 2.637 0 40 JFAB COc1ccc(OC)c([C@H](C)NC(=O)[C@@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c1 223276721 BYVSMDYKPXCWSG-LSDHHAIUSA-N 464.540 2.507 0 40 JFAB COCCNC(=O)c1ccccc1NS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1 223386301 VVKFTOCEDULMGO-UHFFFAOYSA-N 495.970 2.621 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 223741642 IMRNUOKETHZBPE-INIZCTEOSA-N 482.002 2.668 0 40 JFAB O=C(CCc1ccc2c(c1)OCCO2)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224415619 WPKRUUBXMIFTAU-UHFFFAOYSA-N 474.579 2.760 0 40 JFAB CS(=O)(=O)N(CCCC(=O)NCc1cccc(CN2CCCC2)c1)c1ccc2c(c1)OCO2 224613894 DOKBPTVFRSPVKX-UHFFFAOYSA-N 473.595 2.874 0 40 JFAB CCOc1ccc(N(CCCC(=O)NCCOc2ccccc2OC)S(C)(=O)=O)cc1 224702789 GATZKEQUBRFWQK-UHFFFAOYSA-N 450.557 2.835 0 40 JFAB CS(=O)(=O)N(CCCC(=O)NCc1ccccc1CN1CCCC1)c1ccc2c(c1)OCCO2 224797930 KOPNYWUMSDWXBT-UHFFFAOYSA-N 487.622 2.916 0 40 JFAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 225707097 LSBQOXGWKYCEOO-FQEVSTJZSA-N 463.575 2.924 0 40 JFAB O=C(C[C@H]1CN(C(=O)COc2cccc(F)c2)CC[C@@H]1Oc1ccccc1)N1CCOCC1 257209009 BOPROKJSLFFEEH-CVDCTZTESA-N 456.514 2.750 0 40 JFAB CN(C(=O)CCCc1nc2cc(Cl)ccc2[nH]1)[C@H]1CCC[C@H](n2cnc3c(N)ncnc32)[C@H]1O 257245658 IQMVHWBVNLWQBX-FIKGOQFSSA-N 482.976 2.874 0 40 JFAB CC(C)(C)OC(=O)NCC(=O)N1CC[C@H](Oc2ccc(Cl)cc2)[C@@H](CC(=O)N2CCOCC2)C1 257304699 SMTPQFNVCXWSRI-PXNSSMCTSA-N 496.004 2.710 0 40 JFAB CCN1C[C@@H](c2cc(NCCCO)n3ncc(C(=O)Nc4ccc(Cl)cc4)c3n2)CC1=O 257333643 YCLISNLDZOUDPX-AWEZNQCLSA-N 456.934 2.765 0 40 JFAB COCCCNC(=O)c1ccccc1NC(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 408602897 DDEFNZBMGVNGES-UHFFFAOYSA-N 487.500 2.876 0 40 JFAB O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2Cl)C1)Nc1ccccc1 408653085 HUWOPBBUHRBKMD-GFCCVEGCSA-N 450.278 2.669 0 40 JFAB CC(C)[C@@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)C2CCOCC2)CC(=O)N1 643558829 GIRJQOPUJVLZBY-FQEVSTJZSA-N 480.005 2.638 0 40 JFAB Cc1cccc(OCc2nnc(SCC(=O)Nc3cccc(C(=O)N4CCOCC4)c3)n2C)c1 667493 MEDIAQPTXJVLRS-UHFFFAOYSA-N 481.578 2.906 0 40 JFAB O=C(COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)NCCCc1ccccc1 2636352 TXFHRSKNBYSYRD-UHFFFAOYSA-N 463.511 2.970 0 40 JFAB O=C(CSc1nnnn1-c1ccccc1)NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O 2661893 WTICTIREPFQNFE-ATVHPVEESA-N 484.538 2.746 0 40 JFAB CN(Cc1ccccc1)Cn1nc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)oc1=S 3258787 VQVRCLPFZIYYNF-UHFFFAOYSA-N 460.581 2.983 0 40 JFAB CC(C)CCNC(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)CCC(=O)Nc1ccccn1 4093214 ROPXLFXRKSBKAA-UHFFFAOYSA-N 454.527 2.720 0 40 JFAB O=C(CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccc(CN2CCCC2)cc1 8724400 YNZNJOHQZUTFMC-UHFFFAOYSA-N 474.602 2.757 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc(N3CCCCC3)cc2C(N)=O)cc1 8746201 NCRNAHNTAZCPAN-UHFFFAOYSA-N 494.639 2.607 0 40 JFAB CCOC(=O)CNc1nc(NCC(=O)OCC)nc(Nc2ccc(OC(F)(F)Cl)cc2)n1 8857498 BJDLHJBXEYIWAG-UHFFFAOYSA-N 474.852 2.733 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(C(=O)NCCOC(=O)COc2ccc(Cl)cc2)cc1 9096752 TVLDAXQQFLBONE-UHFFFAOYSA-N 468.959 2.723 0 40 JFAB CC(C)CN(C(=O)CCC(=O)N[C@H](c1ccccc1)C1CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 9154417 UTLZMKFSOOIBBG-JOCHJYFZSA-N 483.613 2.812 0 40 JFAB Cc1cc(C)cc(-n2ncc3c(OCC(=O)NCC(=O)Nc4ccc(F)c(F)c4F)ncnc32)c1 9245688 GNBQHGNZBVLTDP-UHFFFAOYSA-N 484.438 2.983 0 40 JFAB O=C(CN1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O)Nc1ccc(I)cc1 9283698 ZVAHSZCRQKVNBL-KRWDZBQOSA-N 488.285 2.874 0 40 JFAB COc1ccc(NC(=O)[C@H](C)NC(=O)c2ccco2)cc1NS(=O)(=O)c1ccc(F)cc1 9442919 JYRMMDHMJNXXRZ-ZDUSSCGKSA-N 461.471 2.985 0 40 JFAB C[C@@H](Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)C(=O)NCc1ccco1 9468215 RBVGOYMKGDQPKE-OAHLLOKOSA-N 457.508 2.968 0 40 JFAB Cc1ccc(N2C[C@@H](C(=O)Nc3nnc(SCC(=O)NCc4ccco4)s3)CC2=O)cc1 9517911 LHMLVWMNNQHCLB-AWEZNQCLSA-N 471.564 2.840 0 40 JFAB O=C(CSc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)s1)NC1CCCC1 9600064 BEFSJBYZHQCXDX-UHFFFAOYSA-N 495.652 2.726 0 40 JFAB Cc1cccc2sc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)nc12 9603916 AZRVENSEOXRHKW-UHFFFAOYSA-N 488.635 2.834 0 40 JFAB COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)[C@@H]1CS[C@]2(c3ccccc3)CCC(=O)N12 9637046 MCVJXUBTTZSKJU-FPTDNZKUSA-N 490.559 2.538 0 40 JFAB O=C([C@@H]1CN(C(=O)/C=C/c2ccc3c(c2)OCCCO3)c2ccccc2O1)N1CCOCC1 9643170 ALXOIXLTOIZDQY-WCYCAPIHSA-N 450.491 2.514 0 40 JFAB CN(C)S(=O)(=O)c1cccc(NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)c1 9672317 UWAQNJBWCCDWLH-UHFFFAOYSA-N 459.549 2.990 0 40 JFAB CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1OS(=O)(=O)c1ccc(C(C)=O)cc1 9761680 IJMOOVDMRXYNDJ-UHFFFAOYSA-N 456.476 2.688 0 40 JFAB COc1ccc(S(=O)(=O)NCCCc2ccccc2Cl)cc1C(=O)N1CCOCC1 10543231 ZGOLQARBRDGPJI-UHFFFAOYSA-N 452.960 2.732 0 40 JFAB O=C(c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)N1CCN(C(=O)N2CCCCC2)CC1 11085391 NDLMECVWTCHYOG-UHFFFAOYSA-N 482.606 2.802 0 40 JFAB O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCC[C@H](c2nnc3n2CCCCC3)C1 11087128 FUZBWUQYWRKDPA-IBGZPJMESA-N 457.600 2.809 0 40 JFAB CCCCn1c(N)c(N(Cc2ccccc2)C(=O)CSc2nc(C(C)(C)C)n[nH]2)c(=O)[nH]c1=O 12259373 XPGOEWIKTRAWSY-UHFFFAOYSA-N 485.614 2.660 0 40 JFAB Cc1ccc([C@@H](C(=O)NC(C)(C)C)N(CCCO)C(=O)Cn2nnc(-c3ccc(F)cc3)n2)cc1 12476790 UFUVBKJOCACRFX-QFIPXVFZSA-N 482.560 2.655 0 40 JFAB COc1ccc(NC(=O)COc2ccc(C(=O)c3ccc(F)cc3)cc2)cc1S(N)(=O)=O 12549532 RMXFPOWCDQAFLR-UHFFFAOYSA-N 458.467 2.730 0 40 JFAB Cc1ccc(-c2noc(CCC(=O)N3CCN(S(=O)(=O)c4ccccc4F)CC3)n2)cc1 12798615 MHVNRBNZAQVLPY-UHFFFAOYSA-N 458.515 2.650 0 40 JFAB O=C(CN1CCc2sccc2[C@H]1C1CC1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 13120923 UWXKBEDBQOKSRF-JOCHJYFZSA-N 461.609 2.717 0 40 JFAB Cc1cc(Br)ccc1NC(=O)CN1CCN(S(=O)(=O)c2ccccc2)CC1 13128736 BBECERYRIBMBOD-UHFFFAOYSA-N 452.374 2.703 0 40 JFAB COc1ccccc1N1CCN([C@@H](c2ccc(F)cc2)c2nnnn2C[C@H]2CCCO2)CC1 13504384 WSKDNJLBIMJHDQ-OFNKIYASSA-N 452.534 2.911 0 40 JFAB CCOC(=O)c1cccc(NC(=O)CN(c2ccc(OC)cc2OC)S(C)(=O)=O)c1C 13669595 DJEYXPDJQLDRBC-UHFFFAOYSA-N 450.513 2.594 0 40 JFAB Cc1ccc(NC(=O)CCNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1S(=O)(=O)N(C)C 15736168 LYIXWLBYRVOWNH-UHFFFAOYSA-N 462.616 2.842 0 40 JFAB CC(C)Cn1c2c(=O)n(C)c(=O)n(C)c2n2c(-c3ccc(OCc4ccccc4)cc3)nnc12 16838101 MVEFRYSTLIVNBX-UHFFFAOYSA-N 458.522 2.983 0 40 JFAB COc1ccc(CN(C)C(=O)[C@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1OC 20491443 ZJAUTOQEOXBXEV-LJQANCHMSA-N 454.932 2.543 0 40 JFAB CN(C)C(=O)COc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc3ccccc3c2)cc1 23137065 PMQVYFHHBUVHAC-UHFFFAOYSA-N 455.536 2.566 0 40 JFAB Cc1cccc(NC(=O)CN2CCN(CC(=O)N(C)Cc3cnn(-c4ccccc4)c3)CC2)c1C 23353227 CFMFIMBZLICEDA-UHFFFAOYSA-N 474.609 2.704 0 40 JFAB COc1ccc([C@@H](NC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)c2nccn2C)cc1 24025935 DEWFDSYJCIGGRU-FXAWDEMLSA-N 474.608 2.797 0 40 JFAB COC(=O)c1ccc2c(=O)n(C[C@@H]3CCCO3)c(SCC(=O)Nc3ccc4c(c3)OCO4)nc2c1 24896917 RWOBBIFLPYKDLG-INIZCTEOSA-N 497.529 2.822 0 40 JFAB O=C(O)CCC(=O)Nc1ccc2c([C@H](C(=O)O)N3CCN(c4ccccc4)CC3)c[nH]c2c1 31817934 WAAJQNSGQSAXJD-HSZRJFAPSA-N 450.495 2.919 0 40 JFAB NS(=O)(=O)Cc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1 32754320 RFSOMAMTLQNHIU-UHFFFAOYSA-N 451.551 2.590 0 40 JFAB O=C(NC[C@@H]1CCCO1)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 33161471 WXSQAFPFXVQXPK-OALUTQOASA-N 471.579 2.635 0 40 JFAB CC(=O)NCc1ccc(-c2csc(NC(=O)c3ccc4c(=O)n(C(C)C)c(=O)[nH]c4c3)n2)o1 33227915 LXDBFGCBRHMTOR-UHFFFAOYSA-N 467.507 2.876 0 40 JFAB O=C1[C@@H]2[C@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C(=O)N1c1ccc2c(c1)OCCO2 35362938 INSOEGISNFOBEP-AYFLJRIOSA-N 465.893 2.542 0 40 JFAB CCOC(=O)C1=C(CN2CCC(NC(=O)OC(C)(C)C)CC2)NC(=O)N[C@H]1c1cccs1 57416069 NGNYJNGHOJRXJV-SFHVURJKSA-N 464.588 2.908 0 40 JFAB CN1CCC(N2CCC(NC(=O)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3)CC2)CC1 58115449 MHMSKRFETXLHCB-UHFFFAOYSA-N 476.687 2.928 0 40 JFAB CCOC(=O)CN(Cc1ccc(C)cc1)S(=O)(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1 62564076 ZNDKVCQTMQYXBR-UHFFFAOYSA-N 482.624 2.780 0 40 JFAB Cc1noc(CCCn2c(=O)c3cc4c(cc3n(CC(=O)c3ccc(Cl)cc3)c2=O)OCO4)n1 62728299 ZAUQZVXNKCTSOU-UHFFFAOYSA-N 482.880 2.752 0 40 JFAB COc1ccc(NC(=O)Cn2c(=O)n(CC(=O)NC3CCCC3)c(=O)c3oc4ccccc4c32)cc1 72332024 UJKBUVQTFNMNAC-UHFFFAOYSA-N 490.516 2.616 0 40 JFAB O=C(CNC(=O)c1ccc(F)cc1F)NCCN1C(=O)S/C(=C/c2ccc(F)cc2)C1=O 96867727 XYLNWHVYMZXDBY-RQZCQDPDSA-N 463.437 2.686 0 40 JFAB CCCOc1ccc(N2C(=O)C[C@@H](NCCCN3CCN(Cc4ccccc4)CC3)C2=O)cc1 100142061 PRGMZPRTYSDCJM-RUZDIDTESA-N 464.610 2.905 0 40 JFAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 222497877 UQKHTAJDKHOYRC-NRFANRHFSA-N 485.606 2.862 0 40 JFAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 222874970 UNQKJBYSMZKJMU-KRWDZBQOSA-N 463.575 2.924 0 40 JFAB COc1cc(CN(C)C(=O)CCc2ccc(S(=O)(=O)NC3CC3)cc2)cc(OC)c1OC 222896650 ITFTZGINFYEWGI-UHFFFAOYSA-N 462.568 2.744 0 40 JFAB COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CCCN(c1ccccc1C)S(C)(=O)=O 223943184 VXVHKYMPYQULCA-UHFFFAOYSA-N 497.639 2.875 0 40 JFAB COc1ccc(CN(C(=O)CN(c2cccc(C)c2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)cc1 224463237 NQRMJWBEEJYTFJ-FQEVSTJZSA-N 489.638 2.959 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 225201852 XCTQDOGCTMVOEP-SFHVURJKSA-N 459.612 2.913 0 40 JFAB CC(=O)c1cccc(N(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 225487176 BHWNYQCLWWYJEY-IBGZPJMESA-N 487.622 2.906 0 40 JFAB NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccc(Cl)cc2)CC1 225786095 ITYAHUXBFUTBIE-UHFFFAOYSA-N 465.984 2.651 0 40 JFAB CNC(=O)[C@@H]1CN(CCc2ccccc2)CCN1C(=O)c1cccc(Nc2cc(C)nc(C)n2)c1 257238934 HNELSQWAKLKJFE-DEOSSOPVSA-N 472.593 2.952 0 40 JFAB O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)cc1)NCCCN1CCOCC1 408618281 FPZMCAQZPHPERY-UHFFFAOYSA-N 483.993 2.509 0 40 JFAB Cc1cc(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)ccc1Br 408651356 AVFHOWMNHHHMOG-NUTGUDPMSA-N 463.328 2.659 0 40 JFAB COc1cc([C@H](CC(=O)NCCc2nc(-c3ccccn3)no2)c2oc(C)cc(=O)c2O)ccc1O 524730694 SUEXSHIJYGHQJM-INIZCTEOSA-N 492.488 2.694 0 40 JFAB biogenic Cc1ccc(C(=O)N2CCC(C(=O)c3ccc4c(c3)NC(=O)[C@@H](C)O4)CC2)cc1NS(C)(=O)=O 589513037 XPYGCBTZXZJPNL-OAHLLOKOSA-N 485.562 2.821 0 40 JFAB CN1CCOCCCCC2(CCN(C(=O)Cn3cccn3)CC2)COc2ccccc2C1=O 643579500 CAJPGVMBVGNZMZ-UHFFFAOYSA-N 454.571 2.843 0 40 JFAB CN(C(=O)CN1CCC[C@@]2(CC=CCOc3ccccc3C(=O)NCCNC2=O)C1)C1CCCCC1 2037879449 XETRMEKSRIFHAO-NDEPHWFRSA-N 496.652 2.745 0 40 JFAB Cc1nc2ccc(S(=O)(=O)Nc3ccccc3)cc2c(=O)n1NC(=O)CNc1ccccc1 1651069 YHYFNAIRYLYWBC-UHFFFAOYSA-N 463.519 2.688 0 40 JFAB Cc1ccc(-n2c3c(c(=O)[nH]c2=O)[C@@](NC(=O)c2cccc(Cl)c2)(C(F)(F)F)C(=O)N3)cc1 2192378 BRUHYGNXDXAQAM-FQEVSTJZSA-N 478.814 2.627 0 40 JFAB COc1cccc(N2CCN(C(=O)c3ccc4c(=O)n(CCc5ccccc5)c(=O)[nH]c4c3)CC2)c1 4766523 BNBNGYZDJKREQM-UHFFFAOYSA-N 484.556 2.904 0 40 JFAB COC(=O)c1c(NC(=O)COC(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)sc2c1CC[C@@H](C)C2 6163603 IIEPLCCXKDHJPS-CHWSQXEVSA-N 484.530 2.826 0 40 JFAB CCCCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C)C(=O)NC(C)(C)C)cc1 6481026 KCPDMUVCZAEJII-ZDUSSCGKSA-N 461.588 2.953 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(=O)O)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1 6488511 NXHGESSSLYCVPW-YMFQVDJJSA-N 478.526 2.505 0 40 JFAB C[C@@H]1C[C@@H](C)CN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCSc2nc3ccccc3o2)C1 6529365 ZEVXICRMVZSAHV-ZIAGYGMSSA-N 454.556 2.839 0 40 JFAB biogenic COc1ccc(S(=O)(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3CN2CCN(c3ccccc3)CC2)cc1 8636242 JKFLMMCKQCGHCC-WPFOTENUSA-N 484.666 2.506 0 40 JFAB biogenic,in-vitro Cc1nn(S(=O)(=O)c2ccc(OC(C)C)cc2)c(C)c1S(=O)(=O)N1CCC(C)CC1 8754867 ZEWMBISCLFNILU-UHFFFAOYSA-N 455.602 2.945 0 40 JFAB CC(=O)NC1=NN(C(C)=O)[C@@]2(S1)C(=O)N(CCOc1ccccc1)c1c(C)cc(C)cc12 8843732 OXOVOZPXPMBKFW-QHCPKHFHSA-N 452.536 2.884 0 40 JFAB Cc1c(CCC(=O)NCC(=O)N2CCC[C@H]2C(=O)O)c(=O)oc2cc3oc4c(c3cc12)CCCC4 8876284 ZHGMBRIOJSSKJI-IBGZPJMESA-N 480.517 2.851 0 40 JFAB biogenic COc1ccc(CCN2C(=O)NC(=O)[C@]3(Cc4cccc(F)c4N4CCC[C@@H]43)C2=O)cc1OC 9130771 AKGILMZUZPSIHG-CJFMBICVSA-N 467.497 2.675 0 40 JFAB CCN1CCN(c2ccc(NC(=O)[C@H]3CC(=O)N(CCc4ccc(OC)c(OC)c4)C3)cc2)CC1 9221387 PGRXDCAHBUDVDF-NRFANRHFSA-N 480.609 2.875 0 40 JFAB CCN1C[C@@H](CN(C)CC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)Oc2ccccc21 9413023 DABCIGSCDNXPBL-HXUWFJFHSA-N 472.611 2.629 0 40 JFAB COc1cc(S(=O)(=O)Nc2ccccc2F)cc(C(=O)OCC(=O)NC2CCCC2)c1OC 9441858 RPZVCQXJBTZZQI-UHFFFAOYSA-N 480.514 2.859 0 40 JFAB CC(C)(C)NS(=O)(=O)c1cc(C(=O)OCC(=O)NC(=O)NC2CCCCC2)ccc1Cl 9545232 KVZFHPDIVMBZPB-UHFFFAOYSA-N 473.979 2.732 0 40 JFAB COc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)cc1S(=O)(=O)NCCc1ccccn1 9725334 PRAZJRZOWMHXBS-UHFFFAOYSA-N 494.573 2.990 0 40 JFAB Cc1ccc(C(C)C)c(OC[C@@H](O)Cn2c(N3CCCCCC3)nc3c2c(=O)[nH]c(=O)n3C)c1 10385531 ZZPDDZOZADUTPK-SFHVURJKSA-N 469.586 2.675 0 40 JFAB C[C@@H](OC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)Nc1ccc(Cl)cn1 10773085 XGQJCXBRSFNZPZ-KGLIPLIRSA-N 469.922 2.845 0 40 JFAB Cc1cccc(N2CCN(S(=O)(=O)CCCNC(=O)Cc3ccc(Cl)cc3)CC2)c1 11796690 HXUFPUFFXABYAA-UHFFFAOYSA-N 450.004 2.849 0 40 JFAB CCn1c(CCC(=O)Nc2nc(C)c(C)s2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 12506332 BKSICWMVGVESJD-UHFFFAOYSA-N 477.612 2.722 0 40 JFAB C[C@H](OC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)C(=O)NC(=O)NC1CCCCC1 12528789 VKIUJYUZFPLHKG-HNNXBMFYSA-N 454.527 2.827 0 40 JFAB CN(C)S(=O)(=O)c1cc(C(=O)Nc2cccc(S(=O)(=O)NC(C)(C)C)c2)ccc1Cl 12980310 DWQWDGCRZPTMRA-UHFFFAOYSA-N 474.004 2.919 0 40 JFAB O=S(=O)(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccc2c(c1)OCCCO2 13070657 XZUDUDQXBFDRRX-UHFFFAOYSA-N 452.554 2.823 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N(C)Cc1ccc(OC(F)F)cc1 13149683 UHOLFLCXUPHUPJ-UHFFFAOYSA-N 454.495 2.890 0 40 JFAB CC(C)[C@H](NCC(=O)NN1C(=O)N[C@@](C)(c2ccccc2)C1=O)c1ccc2c(c1)OCCCO2 14183602 XGVCDKGVRMBFEA-DHLKQENFSA-N 466.538 2.633 0 40 JFAB CC(C)c1ccc(-c2noc(CN3C(=O)N[C@@](C)(c4cccc(-n5cnnn5)c4)C3=O)n2)cc1 14183640 HEPASOQBWHQRNM-QHCPKHFHSA-N 458.482 2.803 0 40 JFAB C[C@H](OC(=O)c1cc(Cl)c2c(c1)OCCCO2)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 17757152 SMLASSZKVMUKLA-ZDUSSCGKSA-N 482.942 2.936 0 40 JFAB CCc1nn2c(=O)cc(CSc3nnnn3-c3ccc(OC(F)(F)F)cc3)nc2s1 21622788 UUQJCSJUPZRQGE-UHFFFAOYSA-N 455.447 2.880 0 40 JFAB CCOC(=O)C1CCN(C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OCC)cc2)CC1 22247683 QMPNLDOZFJUZON-QHCPKHFHSA-N 488.606 2.777 0 40 JFAB COc1ccc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCOCC3)c2)cc1OC 26117119 DCAMZARMHHSWPO-UHFFFAOYSA-N 452.554 2.699 0 40 JFAB COc1ccc(CC(=O)N[C@H](C)c2nnc(SCC(=O)Nc3ccc(OC)cc3)n2C)cc1 33760750 LPOJLEILNQEVMY-OAHLLOKOSA-N 469.567 2.983 0 40 JFAB CCOC(=O)c1ccccc1NC(=O)Cn1ccn2nc(-c3ccc4c(c3)OCO4)cc2c1=O 46005228 KJZIACHPKGOIAK-UHFFFAOYSA-N 460.446 2.707 0 40 JFAB CCc1ccc([C@@H]2NC(=O)NC(CN3CCN(c4ccc(F)cc4)CC3)=C2C(=O)OC)cc1 57415255 CLPANWBDKAZFQB-QHCPKHFHSA-N 452.530 2.991 0 40 JFAB Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(c3ccccc3)CC1)n2Cc1c(F)cccc1Cl 59545791 MAHBSVCXHXZMDX-UHFFFAOYSA-N 482.947 2.586 0 40 JFAB O=C(NC1CCN(Cc2ccccc2)CC1)C1=C(c2ccccc2)N2CCS(=O)(=O)N=C2S1 62588335 POYIQYHXSLSUTP-UHFFFAOYSA-N 482.631 2.884 0 40 JFAB COc1ccc(S(=O)(=O)c2cnc(N3CCN(c4ccc(C)cc4C)CC3)nc2N)cc1 67336320 ARCJKNOKIYYMFK-UHFFFAOYSA-N 453.568 2.844 0 40 JFAB CC[C@H](Cn1nc(-c2ccc(F)c(F)c2)ccc1=O)NC(=O)Cc1nn(C)c(=O)c2ccccc12 72337910 DUVMBMJPOWUXAH-MRXNPFEDSA-N 479.487 2.573 0 40 JFAB C[C@@H](NC(=O)C1CCC(CNS(=O)(=O)c2ccc(Cl)cc2)CC1)C(=O)NCc1ccco1 95471309 MOZRCHHXSWGFAM-KLAILNCOSA-N 482.002 2.839 0 40 JFAB COc1cc2c(cc1OC)CC(=O)N(CC(=O)N1CCC(c3nnc4ccccn34)CC1)C=C2 96231003 YTXOUINWRYDPFV-UHFFFAOYSA-N 461.522 2.508 0 40 JFAB C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)NCC[C@](O)(c2nccn2C)C(F)(F)F)cc1 107090186 YKHGJHHMFAIDPP-QRWLVFNGSA-N 488.532 2.553 0 40 JFAB CCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccccc3OCC)CC2=O)cc1 138582448 ZFVWFTYBERXYAX-QGZVFWFLSA-N 454.479 2.797 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 222550975 WAJNWCSSNDSGMK-INIZCTEOSA-N 451.976 2.578 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 224240547 KVEOBBWGVGPJSF-JOCHJYFZSA-N 475.611 2.713 0 40 JFAB CC[C@@H](C(=O)Nc1nnc(SCC(=O)OC)s1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 224345512 ZDEDPHCCNCGWRL-LBPRGKRZSA-N 496.995 2.779 0 40 JFAB Cc1ccc2c(c1)O[C@H](C(=O)NCc1ccc(CN3CCCCC3)cc1)CN2S(C)(=O)=O 224524541 MIYHIQNRAGRROB-QHCPKHFHSA-N 457.596 2.824 0 40 JFAB CC1CCN(S(=O)(=O)c2cccc(C(=O)NCc3ccc(CN4CCOCC4)cc3)c2)CC1 224576896 DXODWNYKQWQGOY-UHFFFAOYSA-N 471.623 2.869 0 40 JFAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O 225089189 OFTZUGXWXUPTII-HSZRJFAPSA-N 487.622 2.989 0 40 JFAB COc1ccccc1OCCNS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1 225143153 YMCIZRCJRHQYQK-UHFFFAOYSA-N 468.944 2.810 0 40 JFAB COc1ccc(C(=O)Nc2cccc(-c3nc(C)cc(=O)[nH]3)c2)cc1S(=O)(=O)N1CCCC1 226045212 CLSINLZGCMKLRM-UHFFFAOYSA-N 468.535 2.791 0 40 JFAB CCCn1c(=O)oc2cc(NC(=O)CN3CCN(C(C)=O)[C@H](c4ccccc4OC)C3)ccc21 257215988 CSOVUMSTKCSQSV-NRFANRHFSA-N 466.538 2.857 0 40 JFAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 260873335 FQSWISVFCMAABW-PMACEKPBSA-N 474.627 2.631 0 40 JFAB CC(C)Oc1ccc(CN2CCC3(CC2)Cn2c(nn(-c4ccccc4)c(=O)c2=O)N3C)cc1 306126372 DTQRENSSSOVMKH-UHFFFAOYSA-N 461.566 2.666 0 40 JFAB O=C(Nc1cc2nc(O)[nH]c2cc1N1CCOCC1)c1ccccc1I 408539881 ZTLKOICAXVDLKH-UHFFFAOYSA-N 464.263 2.962 0 40 JFAB CCCCNS(=O)(=O)c1ccc(OCC(=O)NCCc2ccc(OC)c(OC)c2)cc1 408560328 YTHDQWPMTSWURK-UHFFFAOYSA-N 450.557 2.520 0 40 JFAB Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)OCc2ccccc2)cc1 408738561 SHOCOKZEQXTJFZ-QHCPKHFHSA-N 466.559 2.744 0 40 JFAB CCOCCCNC(=O)CN(c1ccc(OC)cc1OC)S(=O)(=O)c1ccc(C)cc1 409115895 IFGLRCSYRQSCFM-UHFFFAOYSA-N 450.557 2.750 0 40 JFAB COc1cc(CN2CCOC[C@@](O)(COc3ccc(C)cc3)C2)ccc1OCCn1cccn1 585274478 YKTDQXTVDBDVGL-AREMUKBSSA-N 467.566 2.921 0 40 JFAB Cc1ncsc1C(=O)N1CCO[C@](COc2cccc(Cl)c2)(CC(=O)N2CCOCC2)C1 585285514 LCJWKRMQGZUZCQ-JOCHJYFZSA-N 479.986 2.644 0 40 JFAB COc1ccccc1S(=O)(=O)N[C@H]1CO[C@@]2(CCCN(c3cc(C(F)(F)F)ncn3)C2)C1 2056226315 PCIAQGMDVWEECX-KUHUBIRLSA-N 472.489 2.610 0 40 JFAB Cc1cc(C)c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(-n4cnnn4)cc3)C2)c(C)c1 1365314 KMWJKNCCLDEWNU-GOSISDBHSA-N 454.556 2.627 0 40 JFAB CCOC(=O)c1ccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)s1 3211821 XGHANIXQWBHZAU-UHFFFAOYSA-N 452.554 2.517 0 40 JFAB NS(=O)(=O)c1ccc(NC(=O)CSc2nnc3c(Cl)cc(C(F)(F)F)cn23)cc1 3432555 KKWKNYGLTWJFKJ-UHFFFAOYSA-N 465.866 2.780 0 40 JFAB Cc1ccc2c(CC(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)coc2c1 3557087 HJVYLFAPJPGKEE-UHFFFAOYSA-N 456.520 2.588 0 40 JFAB COc1ccc([C@H](C(=O)NC(C)(C)C)N(Cc2cccnc2)C(=O)c2snc(C(N)=O)c2N)cc1 6074589 YAQFUXSUGBGXQO-LJQANCHMSA-N 496.593 2.526 0 40 JFAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1cccnc1)C(=S)NC[C@@H]1CCCO1)OCO3 6445095 AVAMDIGYPBVMIQ-SFHVURJKSA-N 452.536 2.708 0 40 JFAB CC[C@@H](C(=O)NC(C)(C)C)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1ccc(OC)cc1 6631666 ZLRPVZDJUANOTP-SFHVURJKSA-N 454.531 2.977 0 40 JFAB COc1ccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@@H](NC(=O)NC5CCCCC5)CO[C@H]34)n2)cc1 8297313 QLATZWXWUYZFIQ-FNAHDJPLSA-N 453.543 2.731 0 40 JFAB biogenic,in-vitro C[C@@H]1CCCC[C@H]1NC(=O)NC(=O)COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12 8668573 IIKOOAURBACPRR-OXQOHEQNSA-N 462.506 2.947 0 40 JFAB CCOC(=O)CN(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCCC1)c1cccs1 8677010 BNDGOHJSYWATAO-NRFANRHFSA-N 475.567 2.653 0 40 JFAB O=C(Cc1ccc(Cl)cc1)N[C@H](Cc1ccccc1)C(=O)N1CCC2(CC1)NCCc1nc[nH]c12 8743819 MUQOEFGRYAQYPT-HSZRJFAPSA-N 492.023 2.997 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccn3)c(=O)n2[C@@H]1c1ccccc1OC(C)C 8756538 BOWOXVCGWUSGBL-FBHQFGEZSA-N 463.559 2.981 0 40 JFAB O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1)c1ccc(F)cc1 8843951 NLDYTBBUUXFOEH-UHFFFAOYSA-N 463.512 2.872 0 40 JFAB COc1ccccc1Oc1c(C)oc2cc(OCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)ccc2c1=O 9048769 IWCLKGCTVLTVCW-MRXNPFEDSA-N 487.530 2.927 0 40 JFAB COc1ccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)N3CCc4ccccc43)n2C)cc1 9263345 GXHXFSJNHDOBNY-HNNXBMFYSA-N 451.552 2.996 0 40 JFAB CC(C)[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)NCCc1ccccc1 9341069 NEERNCNQTRHMNK-REWPJTCUSA-N 489.613 2.726 0 40 JFAB CCCS(=O)(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)C[C@H]1c1ccc(OC)cc1 9380913 DYNOVCDVTFCSPC-FQEVSTJZSA-N 451.570 2.958 0 40 JFAB O=C(NCc1ccc(C(=O)N2CCCCC2)cc1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 9388255 YWIWOVHYNDFZDN-QFIPXVFZSA-N 473.570 2.921 0 40 JFAB CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1c(C)[nH]c(C(=O)OCC)c1C)n2CCC 9520013 LSUGEHBKUXWAOJ-UHFFFAOYSA-N 473.530 2.575 0 40 JFAB C[C@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nc(C3CC3)n(-c3ccccc3)n2)C1=O 9729394 MOSBYXOVVJOCKT-HSZRJFAPSA-N 462.535 2.735 0 40 JFAB Cc1cc(F)ccc1S(=O)(=O)N1CCCC[C@@H]1CCNC(=O)C(=O)NCc1cccs1 9749761 OYOAOCLZUORNAY-QGZVFWFLSA-N 467.588 2.562 0 40 JFAB CCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OS(=O)(=O)c1ccc(OC)cc1 9761628 LZSLYFNHFRNLAA-UHFFFAOYSA-N 464.883 2.839 0 40 JFAB O=C(CNS(=O)(=O)c1ccc2c(c1)OCCCO2)N[C@@H]1CCSc2ccc(F)cc21 9780981 PSMZANKJJBKQPE-MRXNPFEDSA-N 452.529 2.619 0 40 JFAB COc1ccc(CCn2c(C)cn3c4c(=O)n(Cc5ccccc5F)c(=O)n(C)c4nc23)cc1OC 9829453 VIKOCJQKYVJKFV-UHFFFAOYSA-N 491.523 2.905 0 40 JFAB COC(=O)C1=C(C(=O)c2ccc(OC)cc2)[C@@H](c2cccc(Br)c2)n2nnnc2N1 10231915 VZGQXQQSDHQKJD-QGZVFWFLSA-N 470.283 2.769 0 40 JFAB C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(C(=O)c4nccn4C)cc3)c2)C[C@@H](C)O1 12548119 IBRODEUQUMCANI-IAGOWNOFSA-N 482.562 2.701 0 40 JFAB C[C@@H](OC(=O)c1ccccc1NS(=O)(=O)c1cccs1)C(=O)Nc1ccc(C(N)=O)cc1 12649058 LAEYWFSWBYSXQZ-CYBMUJFWSA-N 473.532 2.832 0 40 JFAB O=S(=O)(c1ccc(N2CCN(c3ccnc4cc(Cl)ccc34)CC2)nc1)N1CCOCC1 12778252 FNIQMYWTOOVQQN-UHFFFAOYSA-N 473.986 2.631 0 40 JFAB O=c1[nH]c(CN2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)nc2ccc(Cl)cc12 12920388 SLVDKABKWIFDPP-UHFFFAOYSA-N 497.802 2.846 0 40 JFAB CC(C)(C)NC(=O)CN1CCCN(S(=O)(=O)c2ccc(Cl)cc2C(F)(F)F)CC1 12980182 PZBLMGKVEGQBDW-UHFFFAOYSA-N 455.930 2.970 0 40 JFAB Cc1nnnn1/C(=C\c1ccccc1)C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 13039181 GLBBCNOUVYMSCO-QNGOZBTKSA-N 452.540 2.793 0 40 JFAB COc1cccc(C[C@@H](NC(C)=O)C(=O)NC2CCN(C(=O)c3ccc(Cl)cc3)CC2)c1 13085117 IEEARFQSHNJFPU-JOCHJYFZSA-N 457.958 2.817 0 40 JFAB COc1ccc(CC[C@]2(C)NC(=O)N([C@H](C)C(=O)Nc3ccc4c(c3)OCCO4)C2=O)cc1 13163584 ITVRTVARMVKLIP-MYYSRTQBSA-N 453.495 2.737 0 40 JFAB COc1cccc(CNC(=O)[C@H](C)NC(=O)[C@H]2N3C(=O)c4ccccc4[C@H]3SC2(C)C)c1 13571995 RCIYNGLCRUROHE-LEDSTXDGSA-N 453.564 2.865 0 40 JFAB O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)c1cc(-c2ccc(Cl)cc2)on1 14350812 ZGNVSWJPJYGCQC-UHFFFAOYSA-N 461.927 2.946 0 40 JFAB COc1ccc(C(=O)N[C@@H](c2ccc(F)cc2)c2nccn2C)cc1S(=O)(=O)NC1CC1 14405366 AYWJYCQKXKQRAB-FQEVSTJZSA-N 458.515 2.528 0 40 JFAB Cc1cc(O)c([C@H](c2cccc(Cl)c2)N2CCN(CCO)CC2)c(=O)n1Cc1ccco1 22698188 MLSWQZHEXUQAKQ-QHCPKHFHSA-N 457.958 2.856 0 40 JFAB CCOC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)CC1 26108889 DDZIKLLSXABBBD-UHFFFAOYSA-N 492.425 2.836 0 40 JFAB Cc1cc(C)c2c(=O)cc(C(=O)O[C@@H](CN3CCOCC3)CN3C(=O)c4ccccc4C3=O)oc2c1 28293198 BSFBWBKNCBZJIF-SFHVURJKSA-N 490.512 2.564 0 40 JFAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCN(C(=O)c3ccc(F)cc3)CC2)C1=O 31190494 KIIXNPCMYPBBQX-HHHXNRCGSA-N 488.519 2.731 0 40 JFAB Cn1cc(C(=O)NC2CCCCC2)c(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)n1 33310022 LQXDNIIZRJMCBY-UHFFFAOYSA-N 466.007 2.647 0 40 JFAB CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)N1C[C@@H](C)C[C@H](C)C1 36067465 DTRJMVDUMWHTJW-HOTGVXAUSA-N 483.635 3.000 0 40 JFAB CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCN(C(=O)c4cc(C)no4)CC3)cc2)cc1 40123093 OPJPNPVMJKSPGQ-UHFFFAOYSA-N 498.561 2.781 0 40 JFAB COc1ccc(C(=O)Nc2nc3c(s2)CN(C)CC3)cc1S(=O)(=O)N1CCCC[C@H]1C 40457634 GUAKRINARZEHMX-CQSZACIVSA-N 464.613 2.955 0 40 JFAB CCOC(=O)C1=C(CN2CCN(C(=O)OC(C)(C)C)CC2)NC(=O)N[C@@H]1c1ccc(C)cc1 51318512 GNKZDSKOGYLPIT-HXUWFJFHSA-N 458.559 2.719 0 40 JFAB CC[C@@H](C)NC(=O)COC(=O)c1cn(C2CC2)c2cc(N3CCN(CC)CC3)c(F)cc2c1=O 51364300 VCOBAGUETXATTC-MRXNPFEDSA-N 472.561 2.689 0 40 JFAB CN(CC(=O)NN1C(=O)N[C@](C)(CCc2ccccc2)C1=O)Cc1nc2ccccc2s1 57362886 KLZIBGDNQXETOS-HSZRJFAPSA-N 451.552 2.703 0 40 JFAB COC(=O)C1=C(CN2CCN(c3ccc(Cl)cc3)CC2)NC(=O)N[C@H]1c1cccc(OC)c1 57414657 MJOWFTMBOGZSFX-QFIPXVFZSA-N 470.957 2.952 0 40 JFAB O=C(Cn1nc2n(Cc3ccccc3)c(=O)c3ccccc3n2c1=O)NCc1ccc(Cl)cc1 64580746 YNKFOXPNVCOCLT-UHFFFAOYSA-N 473.920 2.829 0 40 JFAB O=C(C[C@H](N[C@@H](CC(=O)Nc1ccc(Cl)cc1)C(=O)O)C(=O)O)Nc1ccc(Cl)cc1 96305814 JBDDCTJBZMEPKW-HOTGVXAUSA-N 468.293 2.847 0 40 JFAB COc1ccccc1C(=O)N1CCN(C(=O)c2nnn3c2CO[C@H](c2ccc(Cl)cc2)C3)CC1 97943548 JCQKXBXTFBKLFB-NRFANRHFSA-N 481.940 2.810 0 40 JFAB O=C(O)CCCCCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@@H](c2cccnc2)c2sc(=O)[nH]c2S[C@H]31 100922317 VODJFQRTEAQHSN-RZXONCOESA-N 499.614 2.950 0 40 JFAB O=C(O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 102647127 GCCCUBMMAKJUAO-YVCBRDFCSA-N 452.532 2.895 0 40 JFAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCC3)C2=O)cc(Cl)c1OCC(=O)OC 106765517 WLWZFGMCEMHPNC-YBEGLDIGSA-N 482.942 2.949 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1Br)S(C)(=O)=O 222371335 VLWOAJCLSNRFLX-INIZCTEOSA-N 496.427 2.687 0 40 JFAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 222887311 XSTDMQPKSOUWCK-HSZRJFAPSA-N 489.638 2.956 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 223434906 HBJVTYBFSMGFBH-OAQYLSRUSA-N 475.611 2.631 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O 223566427 ISJYLXJQAHWNPV-IBGZPJMESA-N 475.611 2.631 0 40 JFAB CSc1nnc(NC(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)s1 223639728 UUFHYGNJAZWTCP-UHFFFAOYSA-N 478.577 2.865 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NCC(C)C)cc1 224305544 GUVCJEDIRZGLQC-IBGZPJMESA-N 477.602 2.944 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 224548986 YMAQXZXGJDHZRD-OAQYLSRUSA-N 496.029 2.913 0 40 JFAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 224694854 FZWYAYVPSLUAIP-DZFGPLHGSA-N 469.557 2.943 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O 225210160 DZVBUWCZHYHVQV-INIZCTEOSA-N 467.538 2.674 0 40 JFAB CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 225388087 CMTPRJROGSYDJT-INIZCTEOSA-N 451.976 2.578 0 40 JFAB Cc1cc(Nc2cc(N3CCN(C)CC3)nc(C[C@@H]3CCN(C(=O)C4CCCCC4)C3)n2)[nH]n1 257315807 VCVMUPDBXFWPAD-IBGZPJMESA-N 466.634 2.975 0 40 JFAB CC[C@H]1CCCCN1CCCNC(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O 260761074 FBXUQTFQOSMUBE-IBGZPJMESA-N 467.632 2.775 0 40 JFAB CC(=O)c1cccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)c1 408659906 KHOFWJIMODJHTM-HTUUBCJYSA-N 458.470 2.996 0 40 JFAB Cc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(Cl)cc3Cl)C2)cc1 408664446 ZRAGBHLFDVDQSY-CYBMUJFWSA-N 464.305 2.977 0 40 JFAB COc1ccc([C@@H](c2n(Cc3ccccc3)c(C)c(C)[n+]2[O-])C2C(=O)OC(C)(C)OC2=O)cc1CO 524734570 RVBTUPIMUNHFOR-JOCHJYFZSA-N 494.544 2.872 0 40 JFAB O=C(C1CCC1)N1CCCCC2(CCN(Cc3ccccc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1 643578567 YSVNEAHTERINIH-BJKOFHAPSA-N 472.626 2.737 0 40 JFAB NCc1ccc(C(=O)N2C[C@H](c3ccc(F)cc3)[C@@H](O)[C@H]2C(=O)NCCc2ccccc2)cc1 1848357533 VGXOBTVCIULMPQ-DSNGMDLFSA-N 461.537 2.612 0 40 JFAB O=C(Nc1ccc(C2=NCCN2)cc1)c1ccc(C(=O)Nc2ccc(C3=NCCN3)cc2)cc1 1668427 YMKGYWQAKWKNTM-UHFFFAOYSA-N 452.518 2.891 0 40 JFAB Cc1ccc(-n2nnnc2-c2cnc(NCCC[C@H](N)C(=O)O)nc2-c2cccc(F)c2)cc1 2389205 WVSOAZSOASFGLB-IBGZPJMESA-N 462.489 2.838 0 40 JFAB COC[C@@H](C)n1c(SCC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)nc2ccccc2c1=O 2620118 SUZGCDQOQGEEOZ-OAHLLOKOSA-N 490.607 2.585 0 40 JFAB NC(=O)c1c(NC(=O)CCC(=O)OCC(=O)N2CCCc3ccccc32)sc2c1CCC2 3430651 CMTANQCBKJFGQV-UHFFFAOYSA-N 455.536 2.577 0 40 JFAB Cc1ccccc1-c1nnc(SCC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)n1C 3444331 NTLYQWJEKQEXCG-UHFFFAOYSA-N 499.641 2.660 0 40 JFAB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1 8896138 WHKDWBKHLZMRDO-UHFFFAOYSA-N 454.552 2.760 0 40 JFAB CC[C@H](NS(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)C12CC3CC(CC(C3)C1)C2 8955517 UCFGERIIYHIZIB-ZKTHROLGSA-N 482.668 2.981 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H](C)N1C(=O)N[C@](C)(c2ccc3c(c2)CCC3)C1=O 8966318 BQHYAAQAMLUUSL-PUAOIOHZSA-N 498.605 2.528 0 40 JFAB COc1ccc(-c2n[nH]cc2C(=O)N2CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 9113641 HGXQDXJEBYHGKE-UHFFFAOYSA-N 454.552 2.931 0 40 JFAB COc1cccc(-n2nnc3c(SCC(=O)N4CCN(c5ccccc5)CC4)ncnc32)c1 9382972 ZHDOYLBGDMSKGA-UHFFFAOYSA-N 461.551 2.660 0 40 JFAB CCOc1cc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)cc(OCC)c1OCC 9441707 ZIWWDTMMSUQZEW-UHFFFAOYSA-N 494.566 2.929 0 40 JFAB CSCC[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)C(=O)NC1CCCC1 9458445 YHNXHGXVSMLKMH-NRFANRHFSA-N 481.684 2.692 0 40 JFAB C[C@@H]1C[C@@H](C)CN(C(=O)[C@@H](C)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)C1 9490929 WDWXHRAWMDASOM-VAMGGRTRSA-N 478.659 2.613 0 40 JFAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC3)c2)c1 9509258 UOPKOWSACZCVCE-UHFFFAOYSA-N 495.623 2.763 0 40 JFAB Cc1occc1-c1nnc(SCC(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)o1 9514910 BGSVYSUPFCKNAR-RIYZIHGNSA-N 474.564 2.875 0 40 JFAB Cc1cccc(NC(=S)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCN(C)CC2)c1 9631478 WIBSRUKRLYZGNJ-UHFFFAOYSA-N 489.667 2.577 0 40 JFAB O=C(CSc1nnc(Cc2cccs2)n1C1CCCCC1)N[C@@H]1CCS(=O)(=O)C1 9662681 BZGQDCQNXZCOAC-CQSZACIVSA-N 454.643 2.831 0 40 JFAB CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1OS(=O)(=O)c1ccc(OC)c(C)c1 9761612 ZDXYPBKWGFENRM-UHFFFAOYSA-N 458.492 2.802 0 40 JFAB Cc1nc(SCC(=O)Nc2cc(Cl)ccc2F)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1 10525360 YWPDOZVMEHEHOV-UHFFFAOYSA-N 465.938 2.978 0 40 JFAB CC[C@H](C)[C@@H](NC(=O)CNC(=O)Cc1c(C)c2cc3c(C)c(C)oc3cc2oc1=O)C(=O)O 11865579 PEBXWDNMPRUNCE-KPWVOAKYSA-N 456.495 2.739 0 40 JFAB biogenic O=C(Nc1ccc(N2CCCS2(=O)=O)cc1)c1ccc(S(=O)(=O)NCc2ccco2)cc1 12174175 BHJKKWMBPWOTQP-UHFFFAOYSA-N 475.548 2.550 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)N[C@H](c3ccccc3F)c3nccn3C)cc2)C[C@@H](C)O1 12629485 VMQWNVWOBXERIK-HYFFOGBASA-N 486.569 2.877 0 40 JFAB CCOC(=O)C1=C(COC(=O)CCc2cc(OC)ccc2OC)NC(=O)N[C@H]1c1ccc(C)o1 12740110 GTNUWHGGQAEBEZ-QFIPXVFZSA-N 472.494 2.952 0 40 JFAB C[C@@]1(CSc2ccccc2C(=O)N2CCN(C/C=C/c3ccccc3)CC2)NC(=O)NC1=O 12783292 YEAMGOVGQKYBON-HJKZNEBBSA-N 464.591 2.848 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C[C@H]1c2ccccc2C=CN1C(C)=O 12978905 ISEKXBMOBOUJKJ-QFIPXVFZSA-N 485.562 2.619 0 40 JFAB Cc1ccc(OCc2n[nH]c(SCC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2)cc1 13130513 QVRSQZXDRZQMFA-UHFFFAOYSA-N 488.591 2.688 0 40 JFAB CCOC(=O)CN(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NC1CCCC1)c1ccccc1C 13506211 YVYQGYJFBIPNDW-HSZRJFAPSA-N 485.606 2.978 0 40 JFAB COc1ccccc1CNC(=O)COc1ccc2c(c1)OC1(CCN(C(C)=O)CC1)CC2=O 13735496 OWOSUCXOAQSBIV-UHFFFAOYSA-N 452.507 2.737 0 40 JFAB COc1ccc(/C=C/C(=O)O[C@@H](C)C(=O)c2ccc(F)c(F)c2)cc1S(=O)(=O)N1CCOCC1 14675383 SMLVJNKXOJXIEL-LWUPOJRFSA-N 495.500 2.822 0 40 JFAB CCOc1ccc(-n2nnc3c(N4CCN(C(=O)CCc5ccccc5)CC4)ncnc32)cc1 15884080 CKACKMMHUVTKSK-UHFFFAOYSA-N 457.538 2.891 0 40 JFAB O=C(NCc1ccc2c(c1)OCO2)[C@@H]1[C@@H]2C=C[C@@]3(CN(CCc4c[nH]c5ccccc45)C(=O)[C@@H]13)O2 15894212 XOIDTMNRQYNEIR-WDGUNVFXSA-N 471.513 2.538 0 40 JFAB biogenic COc1ccc(CN2C(=O)[C@@H]3[C@H](Cc4ccccc4)N[C@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1 15958877 YNRGQUGLKQYCKS-IMBSWCNGSA-N 467.525 2.859 0 40 JFAB biogenic Cc1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1S(=O)(=O)Nc1ccc(F)cc1 17299448 YOEVFZRCHHADRD-UHFFFAOYSA-N 455.515 2.687 0 40 JFAB Cc1c(-n2nnnc2S[C@H](C)C(=O)NCC2CCCCC2)c(=O)n(-c2ccccc2)n1C 18379198 KVKYSQNLIQKUKC-MRXNPFEDSA-N 455.588 2.637 0 40 JFAB CCn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)N1CCC(C)CC1 19925834 OUSTZCBDEYAUGD-UHFFFAOYSA-N 451.618 2.615 0 40 JFAB O=C1[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1C1CCCCC1 20533528 JLCKGBJATVXWHP-IMIIHFCZSA-N 463.509 2.827 0 40 JFAB CCOC(=O)[C@@H]1C(=O)N(CCOC)c2nc3ccccc3n2[C@H]1c1ccc(OC)c(OC)c1OC 20802458 KQFAEYZCVZTHMX-PMACEKPBSA-N 483.521 2.824 0 40 JFAB Cc1c(C)c(C)c(S(=O)(=O)N2CCN(C(=O)[C@@H](C)NC(=O)C(C)(C)C)CC2)c(C)c1C 22870515 NUDMDVBXSCUUIF-LJQANCHMSA-N 451.633 2.612 0 40 JFAB CCOc1ccc(NC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3)C2)cc1S(=O)(=O)N(C)C 23110885 DZRBDFLUBHMDFT-CQSZACIVSA-N 465.959 2.981 0 40 JFAB COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1NCc1cccc(NC(=O)C(C)C)c1 24211792 RTLSFIGNXAQAKN-UHFFFAOYSA-N 475.567 2.701 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)[C@H](C)NC(=O)C34CC5CC(CC(C5)C3)C4)CC2)c1 25980086 RMUPMTRFBGNING-UREPRSOHSA-N 487.666 2.857 0 40 JFAB COc1ccccc1N1CCN([C@H](C(=O)O)c2c[nH]c3ccc(NC(=O)CCC(=O)O)cc23)CC1 31818964 DVZYZFBWKXNGPA-DEOSSOPVSA-N 480.521 2.928 0 40 JFAB COc1ccccc1Nc1nc(N)nc(COC(=O)[C@@H]2CC(=O)N([C@@H]3CCC[C@@H](C)[C@H]3C)C2)n1 34889477 WFOOMEZWBZQJLX-YFHUEUNASA-N 468.558 2.922 0 40 JFAB C[C@@H]1Cc2ccccc2N1C(=O)CN1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 35400000 JDTZUUFFERYCJC-CQSZACIVSA-N 484.441 2.795 0 40 JFAB COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)C[C@]3(O)OC[C@@]4(C)O[C@@]5(OC)CC[C@](C)([C@@H]1C2)[C@@]34O5 36378991 UEVWVMGTABEFID-RKVKILNFSA-N 488.533 2.751 0 40 JFAB biogenic,in-vitro CN(C)c1cc(Cl)c(S(=O)(=O)N(C)C)cc1C(=O)N[C@@H]1CCN(C)[C@H]2CCCC[C@@H]21 36553481 DFHQULLQMGVPFE-OLMNPRSZSA-N 457.040 2.649 0 40 JFAB Cc1c(NC(=O)[C@@H]2CCN(S(C)(=O)=O)c3cc(Cl)ccc3O2)c(=O)n(-c2ccccc2)n1C 38850207 DDVLTPOBEIVWDP-IBGZPJMESA-N 490.969 2.694 0 40 JFAB CC(C)Cn1c(N2CCN(Cc3ccc(Cl)cc3Cl)CC2)nc2c1c(=O)[nH]c(=O)n2C 56952485 GQJUDBBKJZZELD-UHFFFAOYSA-N 465.385 2.708 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(Cc3cc(=O)oc4cc5c(cc34)CCC5)CC2)cc1 89453904 HORWPVYEAQRBPI-UHFFFAOYSA-N 454.548 2.797 0 40 JFAB COc1cc(CN(C)C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)cc(OC)c1OC 222537847 VIJVTTCDLPJXEL-GOSISDBHSA-N 462.568 2.772 0 40 JFAB COC(=O)c1ccc(OC)c(NC(=O)CCc2cc(S(=O)(=O)N3CCCC3)ccc2OC)c1 222656154 CYGBOOYSZXMBKI-UHFFFAOYSA-N 476.551 2.846 0 40 JFAB CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 222911677 JTRNHRVZDYEWFJ-FQEVSTJZSA-N 459.612 2.747 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 223825178 DUFFCSKZAVSHFN-SFHVURJKSA-N 495.045 2.896 0 40 JFAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1 223891358 QKRNSLQWGXZAQB-YWZLYKJASA-N 468.597 2.521 0 40 JFAB Cc1ccccc1CN(C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)[C@@H](C)C(=O)NCC(C)C 224134663 GBRLRCZQWAJGCT-ILWGZMRPSA-N 453.583 2.826 0 40 JFAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(N2CCCC2=O)cc1)c1ccc2c(c1)OCCO2 224361776 MIQOFHNFRYLEPS-UHFFFAOYSA-N 473.551 2.770 0 40 JFAB CS(=O)(=O)N(CCCC(=O)N1CCN(Cc2ccccc2)CC1)c1ccc(F)c(F)c1 224523514 HZHAUYYFLRJXCU-UHFFFAOYSA-N 451.539 2.855 0 40 JFAB CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 224623248 ICRKJVXSPRUVAT-JOCHJYFZSA-N 497.617 2.740 0 40 JFAB Cc1ccccc1CN(C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C)[C@@H](C)C(=O)NC(C)C 225487862 UNWVNLJTSZOFOU-FQEVSTJZSA-N 474.627 2.550 0 40 JFAB COc1ccc(OC)c(NC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c1 225695385 CPHIQEICOBLAHG-UHFFFAOYSA-N 450.513 2.660 0 40 JFAB COc1cccc(N(CCCC(=O)NCCCN2CCc3ccccc3C2)S(C)(=O)=O)c1 225822406 OKMZESWZXKJEGN-UHFFFAOYSA-N 459.612 2.806 0 40 JFAB O=C(C[C@H]1CN(C(=O)c2ccnc(N3CCCC3)c2)CC[C@@H]1Oc1ccccc1)N1CCOCC1 257339789 ZDELSWDXFZPUAO-UPVQGACJSA-N 478.593 2.840 0 40 JFAB CCOC(=O)Nc1cc(S(=O)(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)ccc1OC 408585944 LKMGJSWXEOPCDP-UHFFFAOYSA-N 468.484 2.868 0 40 JFAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(OC)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1 408753420 POKPGPPUWMYNTC-OLROSQPISA-N 470.934 2.776 0 40 JFAB Cn1c(=O)c2c(nc3n(C[C@@H](O)c4ccccc4)c(C45CC6CC(CC(C6)C4)C5)cn23)n(C)c1=O 8662366 UWUXGLFIXCWUKU-FZHKIGMJSA-N 473.577 2.888 0 40 JFAB biogenic,in-vitro O=C(NCc1ccccn1)c1cc(=O)[nH]c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc12 9127255 FPQJAPSOYJXWPO-UHFFFAOYSA-N 452.467 2.793 0 40 JFAB CC[C@H](C)[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N1CCN(c2ccccc2F)CC1 9218366 RQWDODUSUBUAAF-KKSFZXQISA-N 458.559 2.628 0 40 JFAB CC1CCC2(CC1)NC(=O)N(NC(=O)CSc1nnc(COc3ccccc3Cl)n1C)C2=O 9256134 YRHUKVIDSSHIGB-UHFFFAOYSA-N 492.989 2.672 0 40 JFAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1F)N[C@H]1CCS(=O)(=O)C1 9285736 PTZUIBNDIPTQLG-HNNXBMFYSA-N 464.519 2.608 0 40 JFAB CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1CCC[C@@H]1c1cccn1C 9377938 SGKPKYOXWYQQMX-JOCHJYFZSA-N 490.626 2.609 0 40 JFAB C[C@H](NC(=O)CN1C(=O)N[C@](C)(c2ccc3c(c2)OCCO3)C1=O)c1ccc2c(c1)CCCC2 9413895 GCLLACDGHMYGFW-YHAMSUFESA-N 463.534 2.981 0 40 JFAB O=C(COC(=O)C1=NN(c2ccccc2)C(=O)CC1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 9425402 WCODJTRPPJLVPG-UHFFFAOYSA-N 498.561 2.526 0 40 JFAB O=C(Cn1c(=O)ccn(Cc2ccccc2)c1=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1 9730284 RQYXVBRRFOHVAH-UHFFFAOYSA-N 470.533 2.682 0 40 JFAB CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OCC(=O)Nc1ccc(OCC)cc1 9761817 WOIJFMFWVBHFDL-UHFFFAOYSA-N 455.442 2.965 0 40 JFAB CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(=O)n2c3c(sc2n1)CCCC3 9962942 WTXPOMHNJFJTEM-IBGZPJMESA-N 464.547 2.907 0 40 JFAB COC(=O)C1CCN(C(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)CC1 10541883 JYZXNTPSYYKDHL-UHFFFAOYSA-N 450.944 2.947 0 40 JFAB O=S(=O)(c1ccc(-c2cs/c(=N\c3ccc(F)cc3)n2CCCO)cc1)N1CCOCC1 12374725 MJPAKTWJCWPNIS-GYHWCHFESA-N 477.583 2.991 0 40 JFAB Cc1oc2cc(O[C@@H](C)C(=O)N[C@H]3CCS(=O)(=O)C3)ccc2c(=O)c1Oc1ccccc1 12599319 BZWNZRSUNVNSHE-HOTGVXAUSA-N 457.504 2.964 0 40 JFAB NC(=O)[C@H](c1ccccc1)N1CCN(C(=O)c2cn(Cc3ccccc3)nc2-c2cccnc2)CC1 12599462 VCVQIJITCGXMDK-SANMLTNESA-N 480.572 2.978 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1ccccc1CN1CCCCC1 12616090 CUJJRRPSVQVXPM-UHFFFAOYSA-N 471.623 2.932 0 40 JFAB O=C(CSc1ccc(F)c(Cl)c1)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 12862408 HHPWMPASGAEPDN-UHFFFAOYSA-N 458.964 2.909 0 40 JFAB CN(CC(=O)Nc1ccccc1Cl)CC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1Cl 13058212 SCLDJZTYULFHAP-UHFFFAOYSA-N 473.382 2.753 0 40 JFAB COc1cc(C[C@@H](NC(C)=O)C(=O)NC2CCN(C(=O)Nc3ccccc3C)CC2)cc(OC)c1 13085504 OFZHGGNRVJPPFX-XMMPIXPASA-N 482.581 2.872 0 40 JFAB O=C(Cn1cnc2cc(F)ccc2c1=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 13165179 IHWQAUSKKSFRJQ-UHFFFAOYSA-N 458.515 2.739 0 40 JFAB CS(=O)(=O)N(Cc1ccc(C(=O)N2CCN(C=O)CC2)cc1)c1cccc(Cl)c1Cl 13675875 BMIDZXGHGGUPEF-UHFFFAOYSA-N 470.378 2.874 0 40 JFAB O=C(Nc1cccc(C(=O)NC2CC2)c1)c1ccc(Cl)c(S(=O)(=O)NC[C@H]2CCCO2)c1 14196517 BALHHCHZXHMIOM-GOSISDBHSA-N 477.970 2.942 0 40 JFAB Nn1c(SCC(=O)Nc2ccc(I)cc2)nnc1-c1ccccc1 14406131 RHVAISXDJJGQDZ-UHFFFAOYSA-N 451.293 2.994 0 40 JFAB CC(C)C[C@H](NC(=O)CNC(=O)COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)O 19911932 BNFNZPVSXZLGNV-FQEVSTJZSA-N 466.490 2.571 0 40 JFAB COC(=O)c1ccsc1NC(=O)c1ccsc1NC(=O)[C@@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)O 20220960 NLCOBXVNIUNOCV-LOWDOPEQSA-N 450.494 2.665 0 40 JFAB Cc1nn2c(=O)cc(CSc3nnc(NC(=O)COc4ccccc4C)s3)nc2s1 20983472 PGDQKBNIRQZPGY-UHFFFAOYSA-N 460.566 2.929 0 40 JFAB Cc1ccc(Cl)cc1N(CC(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1)S(C)(=O)=O 22337178 IQSZVISMJHZLEP-AWEZNQCLSA-N 458.989 2.695 0 40 JFAB O=C(NCCN1CCOCC1)c1ccc(NS(=O)(=O)c2cc(Cl)sc2Cl)cc1 23873061 SLLWDHOVYLOWTF-UHFFFAOYSA-N 464.396 2.918 0 40 JFAB CCOC(=O)C1=C(C)N([C@H]2CCS(=O)(=O)C2)C(=O)N[C@H]1c1ccc(F)c(Br)c1 24829353 MBNXODFZHFZVLS-LRDDRELGSA-N 475.336 2.679 0 40 JFAB CCc1ccc(C(=O)N2CCN(C(=O)c3cc(S(=O)(=O)N(C)C)ccc3Cl)CC2)cc1 25465416 CJSAXZOBYOKJGZ-UHFFFAOYSA-N 463.987 2.751 0 40 JFAB O=S(=O)(c1ccc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)nc1)N1CCCC1 25777498 UQRGCPWLCYBHPS-UHFFFAOYSA-N 486.619 2.530 0 40 JFAB COc1ccc([C@H](CNC(=O)c2ccccc2S[C@@H]2CCS(=O)(=O)C2)N2CCOCC2)cc1 32820479 UCZUIVQKLLSCND-IRLDBZIGSA-N 490.647 2.778 0 40 JFAB Cc1sc2nc(SCC(=O)NCCCN3CCCC3=O)n(CC(C)C)c(=O)c2c1C 32945212 ZCKGUDBBPJTCSH-UHFFFAOYSA-N 450.630 2.952 0 40 JFAB Cc1ccc(NC(=O)CSc2nnc3n(CCC(=O)NC(C)C)c(=O)c4ccccc4n23)cc1 33292006 VXNHQGLTPVRIMK-UHFFFAOYSA-N 478.578 2.998 0 40 JFAB O=C(NCCN1C(=O)S/C(=C/c2cccnc2)C1=O)[C@@H]1CCCN1C(=O)c1cccs1 35684434 SXCHXJAIMGSLLH-YSKWHIJTSA-N 456.549 2.600 0 40 JFAB COc1ccccc1N1CCN([C@@H](CNS(=O)(=O)c2ccccc2)c2cccnc2)CC1 56896409 FWTMKPQTYIGYDW-QHCPKHFHSA-N 452.580 2.932 0 40 JFAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1N1CCN(C(=O)Cc2c(F)cccc2Cl)CC1 56936852 XNEREGVBXIUVGP-INIZCTEOSA-N 468.982 2.543 0 40 JFAB Cc1cc(C)n(CC(=O)N2CCN(Cc3ccccc3)CC2)c(=O)c1S(=O)(=O)c1ccccc1 67255258 UQURWRDGDDDUTP-UHFFFAOYSA-N 479.602 2.642 0 40 JFAB COC(=O)c1ccccc1NC(=O)Cn1c(-c2cccc(Cl)c2)nc(C)c(CCO)c1=O 67301576 XNOCNIJRNQDXHF-UHFFFAOYSA-N 455.898 2.832 0 40 JFAB CCOC(=O)COc1c(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(Cl)cc1OC 108984885 ALNXJESDSPCYBP-NVNXTCNLSA-N 492.868 2.763 0 40 JFAB COc1ccc(S(=O)(=O)N(C)Cc2nc(-c3ccc(Cl)cc3)no2)cc1N1C(=O)CCC1=O 223133281 KWDHGEPZVREGKL-UHFFFAOYSA-N 490.925 2.873 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 223676067 QLWSPDRPFCRLGT-QGZVFWFLSA-N 466.003 2.822 0 40 JFAB COC(=O)CSc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2C)s1 223945420 LNYTXJLKMLJNJI-UHFFFAOYSA-N 484.625 2.785 0 40 JFAB O=C(NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(Cn2ccnc2)cc1 224346273 BOOHCSZJEIUJAE-UHFFFAOYSA-N 454.552 2.525 0 40 JFAB CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 224626227 DWWKGJXEEPRVDY-OAQYLSRUSA-N 480.030 2.947 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O 225197589 JJWABPOXTBHXJG-CQSZACIVSA-N 472.394 2.923 0 40 JFAB CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 225434506 CHIPLHYSRLAAOP-RTBURBONSA-N 477.602 2.966 0 40 JFAB COCCCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3c(C)cccc3C)cc2)C1 408615203 NIJQCLLOEPSVPU-IBGZPJMESA-N 453.539 2.827 0 40 JFAB Cc1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3ccc(Cl)cc3Cl)CC2=O)cc1 408664787 ZYNYSFNFXFWGPM-CQSZACIVSA-N 464.305 2.977 0 40 JFAB COc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2)c(OC)c1 408671085 YMOCVMCMIISFPN-HXJYVALZSA-N 476.485 2.811 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)cc3O)c(=O)n2[C@@H]1c1ccc(C)cc1 408834178 LCRYSQIQGCUAAJ-ZNQKWNQWSA-N 450.516 2.518 0 40 JFAB CC(C)[C@H](NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)C(=O)NCCn1ccc2ccccc21 504808208 QWSXFQXBFVYRHB-QVNIBDNGSA-N 475.593 2.773 0 40 JFAB biogenic COc1cccc(CN(C(=O)c2ccc(S(=O)(=O)c3ccccc3)o2)[C@@H]2CCS(=O)(=O)C2)c1 526052328 ZHGOSBHQTDYNIQ-GOSISDBHSA-N 489.571 2.951 0 40 JFAB O=C1CC[C@@H](C(=O)NCCc2ccccn2)NC(=O)c2cc(Cl)ccc2OCCCCCN1 643571112 XOHQVMHVHXEHQR-FQEVSTJZSA-N 472.973 2.651 0 40 JFAB Cn1c(C(F)(F)F)nc2cncc(C(=O)N[C@H](C(N)=O)c3cccc(Br)c3)c21 1125516718 MZXOJRYXICBGCU-LBPRGKRZSA-N 456.222 2.706 0 40 JFAB CN(C[C@H]1COC2(CN(C(=O)C3(c4ccc(F)cc4)CC3)C2)CS1(=O)=O)C1CCCCC1 2332243156 NFWJCYQXTUVOCN-NRFANRHFSA-N 464.603 2.516 0 40 JFAB COc1ncn([C@H]2C[C@H](OC(=O)c3ccc(C)cc3)[C@@H](COC(=O)c3ccc(C)cc3)O2)c(=O)n1 5124791 ZUWKKHQJSZOTKK-PWRODBHTSA-N 479.489 2.634 0 40 JFAB COCCCNC(=S)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 6238953 PZWWDUOVHQECNP-UHFFFAOYSA-N 483.546 2.899 0 40 JFAB CSCC[C@H](NC(=O)C1CCC(CNC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1)C(=O)O 8790259 ZJQLADLUZMVDDA-FOIPXRHGSA-N 485.647 2.631 0 40 JFAB biogenic CCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)n1 8845851 ZAHRRFUMBKHPPR-UHFFFAOYSA-N 499.958 2.582 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 8983924 KNNPIOOBSGOFIB-XOYGFPHKSA-N 494.569 2.824 0 40 JFAB COc1ccc(N2C(SCC(=O)OCc3ccccc3)=N[C@@H]3CS(=O)(=O)C[C@H]32)cc1OC 9061139 DDYCEQSQWBKINM-QZTJIDSGSA-N 476.576 2.522 0 40 JFAB Cc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(CCN3CCCCC3)c(=O)n2C)cc1C 9156908 QLSPQHPKKNAUIQ-KRWDZBQOSA-N 450.587 2.787 0 40 JFAB COCCNC(=S)Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1 9285400 GOZICDMIRLMSPJ-UHFFFAOYSA-N 485.031 2.910 0 40 JFAB COc1ccc(C(C)(C)C)cc1NC(=O)COC(=O)CN1C(=O)N[C@]2(CCCC[C@@H]2C)C1=O 9507913 PBPFPBXQOACFMT-OWJWWREXSA-N 459.543 2.975 0 40 JFAB COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)COC(=O)c2c[nH]c(=O)[nH]c2=O)cc1 9612495 BPMCFUJTODLBGH-QHCPKHFHSA-N 498.495 2.760 0 40 JFAB CN(C(=O)CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 9662807 ZMFBABHNULRGGQ-QGZVFWFLSA-N 492.022 2.836 0 40 JFAB Cc1occc1-c1nnc(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)n1Cc1ccccc1 9714116 HLQQRABNDCCWJH-UHFFFAOYSA-N 478.534 2.637 0 40 JFAB O=C(OCCN1C(=O)c2ccccc2C1=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 9882465 NLLZSWXRCUHEPE-UHFFFAOYSA-N 461.451 2.517 0 40 JFAB CSc1ncc(C(=O)N2CCC(C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)n1-c1ccccc1 10054587 CXEZLSWPOXAMOF-UHFFFAOYSA-N 499.618 2.733 0 40 JFAB Cc1ccc2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2C[C@@H](O)CNC(CO)(CO)CO 10384358 RRABSVSVBDUTFJ-QHCPKHFHSA-N 460.574 2.950 0 40 JFAB CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)[C@]12CCC(=O)N1c1ccccc1S2 10672213 GMJZXJWDLPQHPA-HSZRJFAPSA-N 451.504 2.923 0 40 JFAB CN(Cc1nnc2n1CCC2)S(=O)(=O)c1cc(Br)ccc1Br 12698242 AHKDFJYPOFAJDS-UHFFFAOYSA-N 450.156 2.570 0 40 JFAB CNC(=O)[C@@H]1CN(C(=O)c2ccc(-n3c(C)nc4ccccc4c3=O)cc2)c2ccccc2O1 12864562 ZUWBPEHVSIGIOB-QHCPKHFHSA-N 454.486 2.848 0 40 JFAB O=C(NCCCN1CCCC1=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 12881395 YSQBODQDLIQFCZ-UHFFFAOYSA-N 462.399 2.523 0 40 JFAB C[C@H](OC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)C(=O)N(C)Cc1cccc(F)c1 13009039 XPPYLHSUSOYYNS-INIZCTEOSA-N 480.533 2.956 0 40 JFAB Cc1noc(C)c1CSCC(=O)O[C@H](C)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O 13132042 YEXMAMCVRWFCJQ-MRXNPFEDSA-N 458.540 2.893 0 40 JFAB O=C(Cc1c[nH]c2ccccc12)NCC1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1 13565384 OWRZWAYFAUGNFW-UHFFFAOYSA-N 496.633 2.764 0 40 JFAB Cc1csc(CC(=O)N2CCN(C(=O)[C@@H]3CCCN(C(=O)Nc4ccccc4)C3)CC2)n1 14201726 CESLQIZQZFPXFG-GOSISDBHSA-N 455.584 2.609 0 40 JFAB COC(=O)c1ccc2c(=O)n(Cc3ccco3)c(S[C@H](C)C(=O)NC(=O)NCC(C)C)nc2c1 14569664 PHJNUGUNPCAHLU-CQSZACIVSA-N 486.550 2.787 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(N2CCCCC2)cc1 18115269 HUKKFVSMHLDPFE-UHFFFAOYSA-N 459.568 2.959 0 40 JFAB O=C(C[C@H]1C(=O)N(Cc2ccccc2)C(=S)N1CCN1CCOCC1)Nc1ccc(Cl)cc1 19810117 MNVYFFIZMCQISI-NRFANRHFSA-N 487.025 2.999 0 40 JFAB O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)N/N=C/c1ccc(C(=O)O)cc1 19949830 UJJMQRZKGPSDSI-OEAKJJBVSA-N 482.474 2.639 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)NCc1ccc(-n2ccnc2C)cc1 20453641 QYOIMXPARVFEDB-UHFFFAOYSA-N 454.552 2.904 0 40 JFAB Cc1cc(Br)ccc1NC(=O)CNC(=O)c1ccc(F)c(S(=O)(=O)NC2CC2)c1 24685195 AMTFDSQEDNSRTM-UHFFFAOYSA-N 484.347 2.706 0 40 JFAB CCOC(=O)C1=C(COC(=O)Cc2cnn(-c3ccccc3)c2)NC(=O)N[C@@H]1c1ccc(C)o1 24926483 VEOGKGIAAQNDJD-JOCHJYFZSA-N 464.478 2.731 0 40 JFAB CCNC(=O)c1cc(S(=O)(=O)Nc2ccccc2C(=O)NCc2cccnc2)ccc1OC 26112122 VDSWNKPLZFEHNG-UHFFFAOYSA-N 468.535 2.571 0 40 JFAB CC1(C)Cc2nc3c(cc2CO1)c(=O)n(C1CCCCC1)c(=O)n3CC(=O)N1CCCCC1 27825925 CGEGDPZZCQBKFL-UHFFFAOYSA-N 454.571 2.927 0 40 JFAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(NS(C)(=O)=O)cc3Cl)cc2)n1 30755283 FPNVQBKIGMNVFZ-UHFFFAOYSA-N 495.970 2.863 0 40 JFAB COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)[C@@H](C)N(c1cc(C)cc(C)c1)S(C)(=O)=O 30852353 IHHLJVYVNSOYQS-QGZVFWFLSA-N 497.639 2.792 0 40 JFAB O=C(NC[C@@H]1CCCO1)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 33161469 WXSQAFPFXVQXPK-MOPGFXCFSA-N 471.579 2.635 0 40 JFAB O=C(NC1CCCCC1)[C@@H]1[C@@H]2C(=O)N(Cc3cccnc3)[C@@H](C(=O)NC3CCCCC3)[C@]23C=C[C@H]1O3 33939825 JXWVVJYVOKKCLC-AEQXRQRWSA-N 492.620 2.630 0 40 JFAB CCN(CC)CCOc1ccccc1CNC(=O)c1ccc(=O)n(CCOc2ccccc2)n1 40107643 YOPALYMAKFRBBI-UHFFFAOYSA-N 464.566 2.973 0 40 JFAB Cc1ccc(S(=O)(=O)c2c(C)cc(C)n(CC(=O)Nc3ccc4c(c3)OCO4)c2=O)cc1 49421550 KVCVJOCKHDAOIQ-UHFFFAOYSA-N 454.504 2.974 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(C(=O)O)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1 59437224 VXYGPUJYUPLFAZ-CNSVBDKNSA-N 493.541 2.526 0 40 JFAB CCOc1ccc(NC(=O)CN2CCN(c3ccc(F)cc3)CC2)cc1S(=O)(=O)N1CCCC1 61695599 CYAKDAARMNUHPE-UHFFFAOYSA-N 490.601 2.770 0 40 JFAB CC(C)C[C@H](CNC(=O)N[C@H](CN(C)C1CCN(C)CC1)c1ccccc1)N1CCOCC1 71846868 LQQLSICXMIIJOV-JWQCQUIFSA-N 459.679 2.800 0 40 JFAB COc1ccc([C@H]2Cn3nnc(C(=O)N4CCN(C(=O)c5ccc(C)s5)CC4)c3CO2)cc1 97161461 WYEBYSUTFYBFDJ-LJQANCHMSA-N 467.551 2.526 0 40 JFAB CC(=O)O[C@]12C[C@@H]3[C@@H]([C@H]1C(C)=NN2C(=O)C(=O)N1N=C(C)[C@H]2[C@@H]4[C@@H](C[C@@]21OC(C)=O)C4(C)C)C3(C)C 100742978 KGCLMHWKCYITGG-HVHPOZDFSA-N 498.580 2.526 0 40 JFAB CC(C)(C)OC(=O)NCCCN1N=N[C@@H]2C(=O)N(c3c(F)c(F)c(F)c(F)c3F)C(=O)[C@H]21 102797369 BEEQSDWXRXZNCB-JSGCOSHPSA-N 463.363 2.590 0 40 JFAB CC(C)(C)N1C(=O)[C@H]2[C@@H]([C@H](O)c3ccc(Cl)cc3)N[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O 103515142 OHOFGOANDVJBSY-KJYIBTOLSA-N 471.916 2.732 0 40 JFAB CCc1cccc(CC)c1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(OC)c(OC)c2)C1 139105767 MGANYQGONCMIQI-LJQANCHMSA-N 497.548 2.504 0 40 JFAB O=C(Nc1nnc(S(=O)(=O)NCCCN2CCc3ccccc3C2)s1)c1ccccc1 222992877 HKNWWJGZCTUXDD-UHFFFAOYSA-N 457.581 2.517 0 40 JFAB COc1ccc(OCCCC(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 224309364 NBBZLUZHYUDUTO-UHFFFAOYSA-N 462.568 2.834 0 40 JFAB COc1ccc(CNC(=O)CCCN(c2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1OC 224731872 QPTHYDRUVFEDQB-UHFFFAOYSA-N 466.556 2.584 0 40 JFAB CN1CCN(S(=O)(=O)Cc2ccc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2)CC1 224886938 PLQQBKHUEIGLIU-UHFFFAOYSA-N 457.474 2.915 0 40 JFAB O=C(Nc1ccccc1)[C@@H]1[C@H]2C=C[C@]3(O2)[C@@H](C(=O)NC2CCCCC2)N(Cc2cccnc2)C(=O)[C@H]13 245229579 BHXYDEVEZPKUAB-SHHGKLNCSA-N 486.572 2.820 0 40 JFAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 260983959 OPRDNPUHMQHJDE-ROUUACIJSA-N 493.601 2.932 0 40 JFAB COCCNC(=O)c1cc(S(=O)(=O)Nc2ccc(I)cc2)ccc1C 408601704 GOMRLLKFAOXDGM-UHFFFAOYSA-N 474.320 2.777 0 40 JFAB CCOC(=O)c1c(NC(=O)CN(c2ccc(OC)c(OC)c2)S(C)(=O)=O)sc2c1CCC2 408623818 ZLSBUMXKGJVDTD-UHFFFAOYSA-N 482.580 2.835 0 40 JFAB CCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(C(=O)OC)cc3)CC2=O)cc1 408651396 DJXNEKSFSXKBRE-SFHVURJKSA-N 482.489 2.575 0 40 JFAB COC(=O)c1cc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCC3)c2)cc(C(=O)OC)c1 408693247 KZUVRPHEFDCVPC-UHFFFAOYSA-N 490.534 2.695 0 40 JFAB O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)C(=O)Nc1ccccc1Br 408713404 XBUUONKOLQDPQI-UHFFFAOYSA-N 480.384 2.879 0 40 JFAB CC(=O)N1CCN(CC2(O)CCN(c3cccc(C)c3)CC2)C[C@](O)(COc2ccc(C)c(C)c2)C1 585284107 VAQHFKDDAAHSEB-GDLZYMKVSA-N 495.664 2.917 0 40 JFAB Cc1cc(C)n(CCNC(=O)CN2CCC3(CCCCc4ccccc4OCCNC3=O)CC2)n1 643558816 SFDMXMUJIJXIKQ-UHFFFAOYSA-N 481.641 2.620 0 40 JFAB CC(=O)N1CCN(Cc2ccc(OCCN3CCCC3)cc2)C[C@@](O)(COc2ccccc2)C1 2037931677 IYJMQLFSYSROIM-MHZLTWQESA-N 467.610 2.635 0 40 JFAB Cc1c(Cl)ccc2c1NC(=O)[C@@]21N[C@H](CCC(=O)O)[C@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]21 2226881 XPAYDXQEOBGJKP-SAQZZPNQSA-N 459.930 2.566 0 40 JFAB CC(C)Cn1c(N)c(C(=O)CSc2nnc(-c3ccccc3)n2Cc2ccco2)c(=O)n(C)c1=O 3414237 VTMJODWGDSDRRO-UHFFFAOYSA-N 494.577 2.660 0 40 JFAB O=C(CSc1nc(C2CC2)n(-c2ccccc2)n1)N1CCN(S(=O)(=O)c2ccccc2)CC1 3418490 BAQADXGFZSFPGR-UHFFFAOYSA-N 483.619 2.770 0 40 JFAB CCOC(=O)c1ccc(N2C(=O)C=C(NC3CCN(C(=O)c4cccs4)CC3)C2=O)cc1 8771796 PYXFQLYZSWPJMV-UHFFFAOYSA-N 453.520 2.576 0 40 JFAB CC[C@H](C)c1ccc(NC(=O)c2cccc(S(=O)(=O)N[C@H]3CCS(=O)(=O)C3)c2)cc1 8852197 VUUUYOIXVLPEPQ-KXBFYZLASA-N 450.582 2.918 0 40 JFAB O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1)c1ccccc1 9253048 ZXLDDFVTZFXEQP-NRFANRHFSA-N 483.615 2.622 0 40 JFAB CCOC(=O)N1CCN(c2nc(C)c3c(n2)C[C@@H](c2ccc(OC)cc2OC)CC3=O)CC1 9287690 BPWBZOJYCNLKGQ-MRXNPFEDSA-N 454.527 2.993 0 40 JFAB CC(=O)Oc1ccc2c(C)c(CC(=O)Nc3ccc4c(c3)OCCO4)c(=O)oc2c1OC(C)=O 9306493 DHOKBLCIKQKBIQ-UHFFFAOYSA-N 467.430 2.904 0 40 JFAB O=C(O)C[C@H](SCC(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl)C(=O)O 9443551 RAUSYUJVZMWUFF-HNNXBMFYSA-N 478.976 2.504 0 40 JFAB O=C(CNC(=O)c1ccc(Oc2ccccc2)cc1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 9481770 FKYDBQJRQQLONZ-UHFFFAOYSA-N 495.557 2.868 0 40 JFAB O=C(CN1C(=O)N[C@H](Cc2ccccc2)C1=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 9492172 SDZWUZGWDLVEQY-GOSISDBHSA-N 476.455 2.644 0 40 JFAB O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1 9529920 XVRPBLOIAFOCGA-VXKWHMMOSA-N 484.647 2.761 0 40 JFAB O=C(CSc1ccc2nnc(CCNC(=O)c3ccccc3)n2n1)NCc1ccc(F)cc1 9578371 AILGHROLTXHIOD-UHFFFAOYSA-N 464.526 2.644 0 40 JFAB O=C(NCCc1c[nH]c2ccccc12)C(=O)NCC[C@H]1CCCCN1S(=O)(=O)c1ccccc1 9743414 SBUUQRYKSNGHEN-HXUWFJFHSA-N 482.606 2.576 0 40 JFAB O=C(Nc1c(C(=O)N2CCOCC2)oc2ccccc12)c1cccc(S(=O)(=O)N2CCCC2)c1 9779217 NXLFUFNZYQCENL-UHFFFAOYSA-N 483.546 2.942 0 40 JFAB COc1ccc(NC(=O)Cn2cc(OC)c(=O)cc2CSc2nccc(C)n2)cc1OC 9815325 ZRWPPGJTYKUVPZ-UHFFFAOYSA-N 456.524 2.904 0 40 JFAB COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1ccc(Cl)c(Cl)c1 11997879 UQMRKHINWFKWKV-UHFFFAOYSA-N 465.336 2.869 0 40 JFAB O=c1[nH]c(CSc2nnc(NCCCN3CCOCC3)s2)nc2cc(Cl)ccc12 12550246 OGZQKTHXGNTMRC-UHFFFAOYSA-N 452.993 2.855 0 40 JFAB COc1cc(C)c(CN2CCN(C(=O)CN3CCN(c4ccc(F)cc4)CC3)CC2)cc1OC 12556196 CHRHGBBADJIYPO-UHFFFAOYSA-N 470.589 2.618 0 40 JFAB Cc1ccc([C@H](CNC(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)N2CCOCC2)o1 12622795 DZVPMKFHWWRGOY-QFIPXVFZSA-N 475.611 2.812 0 40 JFAB C[C@H]1Cc2cc(C(=O)NCC(=O)Nc3ccccc3Br)ccc2N1S(C)(=O)=O 12757673 WZYSAHKWSZQUJW-LBPRGKRZSA-N 466.357 2.528 0 40 JFAB CCOC(=O)C1=C(CSc2nc3cc(Cl)ccc3c(=O)n2C[C@@H]2CCCO2)NC(=O)N[C@H]1C 12804726 GOAZUMMOUVOXNR-JSGCOSHPSA-N 492.985 2.840 0 40 JFAB Cc1cc(NC(=O)CSCC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)no1 12891603 ACNFUNVQYXCMHW-UHFFFAOYSA-N 466.585 2.858 0 40 JFAB C[C@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)N(C)Cc1nc2ccccc2s1 12942999 HBDPDMMKQICTJD-MRXNPFEDSA-N 474.608 2.776 0 40 JFAB CCCCn1c(N)c(N(CCC(C)C)C(=O)c2ccc(N3CCCC3=O)cc2)c(=O)[nH]c1=O 13012504 GAEMPBJYWBCWOG-UHFFFAOYSA-N 455.559 2.739 0 40 JFAB C[C@H]1CCC[C@H](NC(=O)CN2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)[C@@H]1C 13057007 SRAOSMPBFFMRKS-FCEWJHQRSA-N 472.449 2.696 0 40 JFAB CC(C)(C)NC(=O)CN(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1 13503231 HFERMMXKMAXQCQ-UHFFFAOYSA-N 458.005 2.623 0 40 JFAB Cc1cc(C(=O)N(CCC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c2c(C)nn(C)c2n1 14169436 BLCMDIIKVPHEIQ-UHFFFAOYSA-N 489.580 2.759 0 40 JFAB CCN1CCN(C(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccccc2)CC1 19840788 NBXWEFWEKHRTQO-UHFFFAOYSA-N 451.976 2.708 0 40 JFAB O=C1C[C@H](NC2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C(=O)N1c1ccc(F)cc1 19890097 TVBZQSKQYNUXHR-IBGZPJMESA-N 465.934 2.554 0 40 JFAB COc1ccc([C@H](CNC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)N2CCOCC2)cc1 21805243 BZAJZMOYMLGEKJ-NRFANRHFSA-N 465.506 2.925 0 40 JFAB COc1ccc(OC[C@H](O)CN2CCN(S(=O)(=O)c3cccs3)CC2)c(C(C)(C)C)c1 22056373 QLCSSBTYRCEZOA-QGZVFWFLSA-N 468.641 2.800 0 40 JFAB O=C(NCc1ccccc1-n1ccnc1)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1 22532250 KENWIZLTTVMPFG-UHFFFAOYSA-N 456.543 2.870 0 40 JFAB CN1CCN(CCCNC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)CC1 22935124 HVCDLSNFZHGRKQ-UHFFFAOYSA-N 498.571 2.654 0 40 JFAB COC(=O)[C@H](CC(C)C)NC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1 24723934 QDJTZUYGADRUCH-QFIPXVFZSA-N 491.585 2.654 0 40 JFAB COC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCOCC3)c2)c1 26117409 YYXGDQKOJQMICG-UHFFFAOYSA-N 464.565 2.777 0 40 JFAB O=C(NCc1ccc(Cn2ccnc2)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 28695321 NIWBMKGEPACQDG-HXUWFJFHSA-N 456.543 2.788 0 40 JFAB Cc1ccc(S(=O)(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)cc1 31497870 IPOWERGRFHFGQM-LAUBAEHRSA-N 466.625 2.969 0 40 JFAB COc1ccc(C(=O)N[C@@H](CO)c2nnc(SCC(=O)Nc3cc(Cl)ccc3C)n2C)cc1 33850740 LXVHDRJHICHHSO-SFHVURJKSA-N 489.985 2.980 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2ccc(C)cc2)cc1 35590108 VRIKVMCYWXUXTO-UHFFFAOYSA-N 450.582 2.505 0 40 JFAB Cc1cc(C)cc(C(=O)/C=c2\s/c(=C\c3ccc(Cl)cc3)c(=O)n2CC(=O)N(C)C)c1 35684367 NSCDMXCOTDHNIC-JNCKMVCSSA-N 454.979 2.760 0 40 JFAB O=C(Cn1c(=O)n(CCc2cccs2)c(=O)c2sccc21)Nc1ccc2c(c1)OCO2 57494031 AVTQVRZWXVONNU-UHFFFAOYSA-N 455.517 2.896 0 40 JFAB COc1ccc(CC(=O)Nc2cc(Cl)ccc2N(C)C)cc1S(=O)(=O)N1CCOCC1 58015864 HLKUCCUIRSPUOQ-UHFFFAOYSA-N 467.975 2.617 0 40 JFAB COc1ccc(NC(=O)CN2C(=O)N[C@H](c3ccc(SC)cc3)C3=C2COC3=O)cc1OC 71326861 LGWHINMBTIDBPU-OAQYLSRUSA-N 469.519 2.942 0 40 JFAB CCO[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1 85221423 OLECVIGXTCYZDD-HOTGVXAUSA-N 459.465 2.576 0 40 JFAB COc1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CC[C@]4(O)CCCC[C@H]4C3)cc2)cc1 95480308 YWNWTDMRQOQOQJ-GBXCKJPGSA-N 458.580 2.941 0 40 JFAB COc1ccccc1CC(=O)N1CCN(C(=O)c2nnn3c2CO[C@H](c2ccc(Cl)cc2)C3)CC1 97943520 ZCAJZLFKYBNJKT-QFIPXVFZSA-N 495.967 2.739 0 40 JFAB O=c1nc2n(c(O)c1[C@@H](c1ccc(Cl)cc1Cl)c1c(O)nc3n(c1=O)CCS3)CCS2 102930982 WCWPXRKITLSCIS-NSHDSACASA-N 497.385 2.910 0 40 JFAB Cc1c(NC(=O)[C@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)c(=O)n(-c2ccccc2)n1C 113957279 JAZSZXYGSCZQQQ-AWEZNQCLSA-N 464.494 2.556 0 40 JFAB O=C(O)c1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)cc1 223153969 VZWHQLQAHCAWMJ-DHIUTWEWSA-N 477.590 2.875 0 40 JFAB CC[C@H](C(=O)Nc1nnc(SCC(=O)OC)s1)N(c1cc(C)cc(C)c1)S(C)(=O)=O 223227925 OZGJLHFXGXFDBZ-CQSZACIVSA-N 472.614 2.603 0 40 JFAB CCc1ccc(N(CC(=O)N(Cc2ccc(OC)cc2)[C@@H](CC)C(=O)NC)S(C)(=O)=O)cc1 223437836 VEFFHWXDYJWZFG-QFIPXVFZSA-N 475.611 2.577 0 40 JFAB CC[C@H](C(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1cccc(OC)c1)S(C)(=O)=O 223881322 XRDPIJRISMROGF-MGPUTAFESA-N 468.597 2.521 0 40 JFAB CSc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2C(=O)NCc2cccnc2)cc1 224035196 PEABIIRQLQXRTJ-UHFFFAOYSA-N 484.603 2.993 0 40 JFAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O 224992849 ZKHDXYBHNNGKNC-RBUKOAKNSA-N 487.622 2.987 0 40 JFAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225081388 MPTYMFXJGSYJQA-BLKABHOGSA-N 453.583 2.968 0 40 JFAB CCOC(=O)C1CCN(C(=O)CCc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)CC1 225713139 TVWRNKYRJBWZER-UHFFFAOYSA-N 466.600 2.604 0 40 JFAB Cc1cc(N2CCC[C@](O)(CN(C)C(=O)CCc3nc4cc(Cl)ccc4n3C)C2)ncn1 257236782 HDTJPWVTBWGRJI-QHCPKHFHSA-N 456.978 2.748 0 40 JFAB O=C(CN1C[C@@H](O)[C@H](Oc2cccc(C(=O)O)c2)C1)Nc1nc(-c2ccc(F)cc2)cs1 257266896 MFBCZZYHVDJKAU-RTBURBONSA-N 457.483 2.710 0 40 JFAB COc1ccc(N([C@H](C)C(=O)NCc2ccc(CN3CCOCC3)cc2)S(C)(=O)=O)cc1Cl 260888144 IDWKRICXOVVMRV-QGZVFWFLSA-N 496.029 2.652 0 40 JFAB Cc1cccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCCCn4ccnc4)CC3=O)cc2)c1 408614664 GAXWYQLVRPTILH-HXUWFJFHSA-N 475.549 2.768 0 40 JFAB O=C1N[C@@H](CCC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@@H]45)[C@H]32)C(=O)N1Cc1ccco1 524731537 BEILBSAWGXUBLA-JHWWHNMOSA-N 466.582 2.902 0 40 JFAB biogenic COC(=O)C[C@H](c1coc2ccc(OC)cc2c1=O)c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O 604406194 YFSWWQFQJZJLAM-QGZVFWFLSA-N 479.489 2.638 0 40 JFAB biogenic Cc1cc(OCC(=O)NCC(=O)N2CC[C@]3(O)CCCC[C@@H]3C2)c2c3c(c(=O)oc2c1)CCCC3 2110938 NAMYCQKRVPMNPE-DNOBIOAJSA-N 482.577 2.629 0 40 JFAB biogenic COc1ccc(CCN2C(=O)[C@](NC(=O)c3cccs3)(C(F)(F)F)N=C2O)cc1OC 2422218 ZUFFRGITRRISFY-GOSISDBHSA-N 457.430 2.753 0 40 JFAB Cc1cc(F)ccc1S(=O)(=O)Nc1ccccc1C(=O)NCc1ccc(S(N)(=O)=O)cc1 6146620 NEQIFMKIHKCXPF-UHFFFAOYSA-N 477.539 2.512 0 40 JFAB CCC[C@H](C(=O)NCCC(C)C)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(OC)cc1 6501496 DQHKAZRZVJZIRR-MRXNPFEDSA-N 461.588 2.811 0 40 JFAB COc1cccc(NC(=O)Cn2c(=O)n(Cc3nc(-c4ccccc4)no3)c(=O)c3ccccc32)c1 8593683 YJNUOBZBFFBVLG-UHFFFAOYSA-N 483.484 2.909 0 40 JFAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2ccc(Br)o2)c1 8670696 OUWPNGLPMXJUPA-UHFFFAOYSA-N 459.318 2.868 0 40 JFAB CCOC(=O)C1CCN(C(=O)[C@H](C)OC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1 8889596 PMWXVUCBTCGGLI-AWEZNQCLSA-N 489.594 2.529 0 40 JFAB CCOc1cc(C(=O)OCC(=O)NC(=O)NCCC(C)C)ccc1OCC(=O)N1CCCCC1 9493808 XNYINQIZZCGYIX-UHFFFAOYSA-N 477.558 2.505 0 40 JFAB CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nncn2-c2ccccc2)c1 9632145 LNKMNEWFZSTDPG-UHFFFAOYSA-N 451.961 2.902 0 40 JFAB O=C(CSc1nnnn1C1CC1)Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 9665154 DXLWYEMBMDXSRI-UHFFFAOYSA-N 456.981 2.567 0 40 JFAB COC(=O)c1c(NC(=O)COC(=O)CN2C(=O)N[C@@]3(C[C@@H](C)CC(C)(C)C3)C2=O)sc(C)c1C 10021496 PONVIVZCRCCZGG-DAOPMYJZSA-N 493.582 2.770 0 40 JFAB Cc1cc(C)c(CNC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc(F)cc2)c(=O)[nH]1 10458581 LTYHZGVSTLSJQW-QFIPXVFZSA-N 469.538 2.563 0 40 JFAB CC(C)NS(=O)(=O)Cc1ccc(CNC(=O)[C@H]2CCCN(C(=O)c3ccc(F)cc3)C2)cc1 10753396 OJNMMOFUVKWACZ-NRFANRHFSA-N 475.586 2.822 0 40 JFAB COc1ccc(S(=O)(=O)NC[C@@H](c2cccnc2)S(=O)(=O)c2ccccc2)c(OC)c1 11907045 OLTFQHGIGKSOFT-NRFANRHFSA-N 462.549 2.592 0 40 JFAB C[C@@H](NC(=O)CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)[C@@H](c1ccccc1)N1CCOCC1 12601508 FVEACOGKFSDUMF-DVECYGJZSA-N 491.558 2.801 0 40 JFAB CCCn1c(COC(=O)c2ccc(F)cc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 12793129 LVCVBPVUYUOIKN-UHFFFAOYSA-N 461.515 2.963 0 40 JFAB COc1ccc(CCN(C)C(=O)c2ccc(OC)c(S(=O)(=O)NC(C)C)c2)cc1OC 12976779 CAZMUPJSTXXNMU-UHFFFAOYSA-N 450.557 2.714 0 40 JFAB CCC[C@H](C(=O)NC(C)(C)CC)N(C[C@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1 13150994 SCGMTFSIUKYEIQ-UYAOXDASSA-N 485.622 2.585 0 40 JFAB COc1ccc([C@@H](c2nnnn2C[C@@H]2CCCO2)N2CCN(c3ccccc3)CC2)cc1OC 13504491 YJPBRNWFTRFFRD-URXFXBBRSA-N 464.570 2.781 0 40 JFAB O=C(NCC1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1)Nc1ccccc1 13565373 HLOPXEHMLIQYJO-UHFFFAOYSA-N 458.584 2.746 0 40 JFAB CCOC(=O)C1=CC2[C@@H]3C(=O)N(c4ccccc4C)C(=O)[C@@H]3C1[C@H]1C(=O)N(c3ccccc3C)C(=O)[C@H]21 13590901 ANYNUHFXXQLFIY-GCOHMJLCSA-N 498.535 2.964 0 40 JFAB CC(C)[C@H](NC(=O)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1)C(=O)O 13777638 PDCJMWPEDDKTJB-PMACEKPBSA-N 475.586 2.586 0 40 JFAB O=C(CCCNS(=O)(=O)c1ccc2c(c1)OCCO2)Nc1cccc(Br)c1 15351124 LCLBFJLQFRUSQI-UHFFFAOYSA-N 455.330 2.918 0 40 JFAB COCCCN1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O 15970377 VZWNONRVGYQGSA-MSZDEVHKSA-N 492.963 2.821 0 40 JFAB biogenic Cc1ccc(NS(=O)(=O)c2ccc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc2)cc1C 17126804 CWDGRBBRCXVYSN-UHFFFAOYSA-N 487.603 2.724 0 40 JFAB O=C(CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 18188974 OAASSYJXCAOFPT-GASCZTMLSA-N 472.895 2.968 0 40 JFAB CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)Nc1ncc(C)s1 20416389 YYQWAFZDEOZDRM-UHFFFAOYSA-N 484.604 2.899 0 40 JFAB CC[C@H](Oc1ccccc1)C(=O)NCCN1CCN(C(=O)[C@@H](CC)Oc2ccccc2)CC1 20572975 AXQPSOSSSHBHES-BJKOFHAPSA-N 453.583 2.962 0 40 JFAB COC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CCN1CC(=O)N1CCC(c2ccccc2)=N1 20945568 FEPADYHWSHRGBL-OAQYLSRUSA-N 451.523 2.803 0 40 JFAB CS(=O)(=O)N1CCCc2cc(C(=O)COC(=O)c3cc(Cl)c4c(c3)OCO4)ccc21 21461744 DKLOYZIJUODDGM-UHFFFAOYSA-N 451.884 2.821 0 40 JFAB Cc1ccccc1-c1nn2c(=O)cc(N3CCN(C(=O)COc4cccc(F)c4)CC3)nc2s1 21884488 VEOWQEBCQUGAFM-UHFFFAOYSA-N 479.537 2.993 0 40 JFAB CS(=O)(=O)Nc1cccc(NC(=O)[C@@H]2CC(=O)N(c3cccc(Br)c3)C2)c1 31908913 HPRHHWGKQQHKAL-GFCCVEGCSA-N 452.330 2.812 0 40 JFAB O=C(CCCCCNC1=NS(=O)(=O)c2ccccc21)NCc1nnc2ccc(C(F)(F)F)cn12 32843011 KTBQOKBBWUAURT-UHFFFAOYSA-N 494.499 2.663 0 40 JFAB CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(Cl)c1OCC(=O)OC 33668718 GVVKZVMHQXYJGB-NVNXTCNLSA-N 492.868 2.763 0 40 JFAB COc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1csc(CNC(=O)[C@H](C)N)c1 40406065 MOFIOVCNCFPDJY-LBPRGKRZSA-N 481.500 2.855 0 40 JFAB CCc1nc(CCNC(=O)CCNS(=O)(=O)c2ccc(Br)cc2)sc1C 58244095 CQTGROAGDITSIT-UHFFFAOYSA-N 460.419 2.804 0 40 JFAB COc1ccc([C@@]2(C)NC(=O)N(NC(=O)CNC3(c4ccc(Br)cc4)CC3)C2=O)cc1 62626275 IMWLNMLZWMUZKZ-OAQYLSRUSA-N 487.354 2.535 0 40 JFAB COC(=O)COc1ccc(S(=O)(=O)Nc2ccc(I)cc2)cc1C 65565304 ZTSOFAVGKADVBP-UHFFFAOYSA-N 461.277 2.952 0 40 JFAB Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2nn(C)cc2C(=O)N2CCCCCC2)CC1 67337931 SYOXQVWYTUNUPO-UHFFFAOYSA-N 480.034 2.909 0 40 JFAB COCCN1CC2(CCN(C(=O)c3cccs3)CC2)COc2ccccc2S1(=O)=O 96037183 OKBYYFXKHWSMDI-UHFFFAOYSA-N 450.582 2.700 0 40 JFAB CCOC(=O)c1ccc(NC(=O)NC2C[C@@H]3CC[C@@H](C2)N3Cc2nnnn2C(C)(C)C)cc1 100434029 FOODIZRFHBFNPF-OALUTQOASA-N 455.563 2.922 0 40 JFAB O=C1[C@@H]2[C@H](C(=O)N1Cc1ccccc1)[C@H]1C=C[C@@H]2[C@H]2[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@H]12 100564975 WKAQMCNXOCFNKJ-XTTPAUDPSA-N 452.510 2.651 0 40 JFAB Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)N[C@@H](C(=O)NC[C@@H]3CCCO3)C(C)C)CC2)cc1 101445648 HLDFAXNGOPGCDK-OQLXKQOESA-N 493.670 2.516 0 40 JFAB C[C@@H]1CCCN(CCCNS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)C1 223781348 XGQXMNUPZZGALN-CYBMUJFWSA-N 458.009 2.844 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC(C)C)cc1 225694924 MEGOHCLLJYCEMJ-FQEVSTJZSA-N 459.612 2.600 0 40 JFAB CN1CCC(N(C)CC(=O)N2CCCC[C@H]2C2CCN(C(=O)COc3ccccc3)CC2)CC1 257252508 JVAJVCRDWKJLTE-VWLOTQADSA-N 470.658 2.711 0 40 JFAB COc1ccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)[C@H](C)C(=O)NC(C)C)cc1 260713477 DIAMRPHLGWLGSY-LJQANCHMSA-N 475.611 2.566 0 40 JFAB CN(CC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NCc1ccccc1)S(C)(=O)=O 260726752 ZRVRLWZQFSLUBL-RUZDIDTESA-N 493.629 2.834 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc4c(c3)OCCO4)C2)cc1OC 408558679 JYSUCJQVRYCYKO-OAHLLOKOSA-N 462.524 2.514 0 40 JFAB CC(C)CNC(=O)[C@@H](C)Oc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1 408600808 COOBTMDTPICKGK-HXUWFJFHSA-N 459.612 2.733 0 40 JFAB COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)Nc3cccnc3OC)[C@H]21 604404178 DUCMLGOPNPHECN-QHCPKHFHSA-N 474.473 2.861 0 40 JFAB biogenic O=C(NCc1ccc(F)cc1)c1ccc2c(=O)n(CCCN3CCCC3=O)c(S)nc2c1 2970734 QHOWJDYSSHHIGQ-UHFFFAOYSA-N 454.527 2.767 0 40 JFAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 3462035 XOXPLQRWGPCWPK-UHFFFAOYSA-N 460.508 2.616 0 40 JFAB CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)O 5461466 ZBAUSFDBAKHCHV-VLCRHTCISA-N 483.565 2.644 0 40 JFAB Cc1nc2scc(C)n2c(=O)c1S(=O)(=O)Nc1ccc(N2CCOCC2)c(Cl)c1 8594400 ZCUMQQKRIKUWST-UHFFFAOYSA-N 454.961 2.664 0 40 JFAB CC1CCN([C@H](c2cc3cc4c(cc3nc2O)OCO4)c2nnnn2C[C@@H]2CCCO2)CC1 8751241 QLIAYYPNQCCFJM-HRAATJIYSA-N 452.515 2.656 0 40 JFAB CC(=O)NC1=NN(C(C)=O)[C@@]2(S1)C(=O)N(CCCOc1ccccc1)c1c(C)cccc12 8843756 FFBUVNCIYAPXGY-QHCPKHFHSA-N 452.536 2.966 0 40 JFAB O=C(CSc1nnc(-c2cccnc2)n1C1CC1)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 9478083 BOGLWKNQOWZMSD-SFHVURJKSA-N 461.613 2.725 0 40 JFAB COC[C@@H](C)NCC(=O)Nc1ccc(Oc2ccc(NC(=O)CN[C@H](C)COC)cc2)cc1 9562588 JAZXMRIBLKFDDL-QZTJIDSGSA-N 458.559 2.605 0 40 JFAB COc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4ccc(C(F)(F)F)cc4)nc32)cc1OC 9739378 NWKGQMOOMKLDRO-UHFFFAOYSA-N 459.384 2.911 0 40 JFAB O=C(NCC[C@@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1)C(=O)NCc1ccc(F)cc1 9747523 UBPZPCZCICPFBX-IBGZPJMESA-N 481.977 2.845 0 40 JFAB COc1ccc(S(=O)(=O)Nc2nc(CC(=O)Nc3ccc4c(c3)OCCO4)cs2)cc1 9828659 FBALPUZGSABRHO-UHFFFAOYSA-N 461.521 2.905 0 40 JFAB Cc1cccc(C)c1-n1nnnc1SCC(=O)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 9948898 BWXXKHGZGNPWPO-LJQANCHMSA-N 471.608 2.587 0 40 JFAB COc1ccc(-c2cc(C(=O)NC[C@@H](c3ccccc3)N(C)C)nn2[C@@H]2CCS(=O)(=O)C2)cc1 11903883 DCQSLSLFLHEAHN-YKSBVNFPSA-N 482.606 2.951 0 40 JFAB C[C@H](Oc1ccc(Cl)cc1Cl)c1nnc(SCc2nc(N)nc(N(C)C)n2)n1N 12401973 XYFCPUQSZVARMN-QMMMGPOBSA-N 456.363 2.564 0 40 JFAB O=C(CNc1ccc(I)cc1)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 12555582 LUFMAUYVUKZIOV-KRWDZBQOSA-N 470.332 2.923 0 40 JFAB CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)ccc1Cl 12616664 CRKJOIMJQXDJAF-UHFFFAOYSA-N 482.942 2.572 0 40 JFAB CC(C)(C)NC(=O)[C@@H]1N(Cc2cccs2)C(=O)[C@@H]2[C@@H](C(=O)NCc3ccc(F)cc3)[C@H]3C=C[C@]21O3 12642878 CLJFBGWDFWTDFS-QDKCGITRSA-N 497.592 2.769 0 40 JFAB NC(=O)c1nsc(C(=O)N(Cc2ccccc2)[C@H](C(=O)NC2CCCC2)c2ccco2)c1N 12703308 MOELCGUYPFGWQU-IBGZPJMESA-N 467.551 2.860 0 40 JFAB O=C(c1ccc(Br)cc1F)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 12910219 HMIKRDMPEUWVLI-UHFFFAOYSA-N 499.358 2.896 0 40 JFAB CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)cc1 13019702 RDNSBYLUEMAAAI-HOTGVXAUSA-N 495.548 2.864 0 40 JFAB CCOC(=O)C1=C(C)n2c(s/c(=C3\C(=O)N(CC)c4ccccc43)c2=O)=N[C@@H]1c1ccccc1 13132561 ATEFBOLOCXHDNN-SADKCHQCSA-N 473.554 2.644 0 40 JFAB Cc1cccc(N2CCN(C(=O)c3ccc(Cl)c(S(=O)(=O)N4CCOCC4)c3)CC2)c1C 13133742 XASCAAMYEBAFQU-UHFFFAOYSA-N 478.014 2.940 0 40 JFAB O=C([C@@H](Sc1nnc(N2CCOCC2)n1Cc1ccccc1)c1ccccc1)N1CCOCC1 13163745 ARIFSOJSVXMFLG-QFIPXVFZSA-N 479.606 2.855 0 40 JFAB O=C(NCCN1CCOCC1)c1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(Cl)cc1 13583923 PDEFYGROVZIZIL-UHFFFAOYSA-N 463.987 2.544 0 40 JFAB CCN(c1ccc(C(=O)CN2C(=O)N[C@@](CC)(c3ccc(F)cc3)C2=O)cc1)S(C)(=O)=O 14139263 BPDHVVHLWGGOKX-QFIPXVFZSA-N 461.515 2.652 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)Nc3ccc(OC)cc3OC)c2c1 16045216 PBUKLUGPVHFQAJ-UHFFFAOYSA-N 459.524 2.828 0 40 JFAB COc1ccc(C(=O)Oc2coc(CSc3nnc(NC(C)=O)s3)cc2=O)cc1OC 16047727 ADHQDIKYWLSEOG-UHFFFAOYSA-N 463.493 2.978 0 40 JFAB C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)cc1 17245302 CKVAESUGDHXALW-ZDUSSCGKSA-N 494.620 2.759 0 40 JFAB Cc1nc(S)sc1CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 17861641 QSFJCXDJAVOIRI-UHFFFAOYSA-N 451.639 2.695 0 40 JFAB CCN1CCN([C@H](c2cc3c(C)cc(C)cc3[nH]c2=O)c2nnnn2Cc2ccc(OC)cc2)CC1 20079763 ICJYBNUBRXHXIT-RUZDIDTESA-N 487.608 2.915 0 40 JFAB Cc1cccc(-c2nn3c(=O)cc(N4CCN(C(=O)COc5ccc(F)cc5)CC4)nc3s2)c1 21884545 KFLNXFRQZLSHPK-UHFFFAOYSA-N 479.537 2.993 0 40 JFAB Cn1c(SCC(=O)NCC(C)(C)N2CCOCC2)nc2scc(-c3ccccc3)c2c1=O 24758766 PWMKBVHUECCTDC-UHFFFAOYSA-N 472.636 2.981 0 40 JFAB CC(C)OC(=O)c1c(NC(=O)c2cc(C(=O)N3CCOCC3)nn2C)sc2c1CCCC2 36612402 QFAJMBBMHZHMPT-UHFFFAOYSA-N 460.556 2.650 0 40 JFAB O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CCN(C(=O)OCC(F)(F)F)CC1 40024733 FBZMAGKRLLDHKE-UHFFFAOYSA-N 491.532 2.888 0 40 JFAB O=C(Cn1c(=O)n(CCc2cccs2)c(=O)c2ccccc21)NCc1ccc2c(c1)OCO2 57473316 DIBWRXSGSTZZMG-UHFFFAOYSA-N 463.515 2.513 0 40 JFAB O=S1(=O)CCN(c2cc(NS(=O)(=O)c3ccc(Br)s3)ccc2F)CC1 62613846 ONOBJIGQRQMJOA-UHFFFAOYSA-N 469.379 2.685 0 40 JFAB COc1ccc(C(=O)Cn2nc3n(Cc4ccc(F)cc4)c(=O)c4ccccc4n3c2=O)cc1 64860609 SHAXFSIBCCSFLE-UHFFFAOYSA-N 458.449 2.890 0 40 JFAB O=C(O)[C@@H](Cc1c[nH]c2cc(F)ccc12)NS(=O)(=O)c1ccc(I)cc1 95921854 QAEUTXHTYZENDP-MRXNPFEDSA-N 488.278 2.886 0 40 JFAB O=C(O)COc1ccccc1/C=C1/SC(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)C1=O 98087038 KTRQVHPYLNARDS-XSFVSMFZSA-N 481.530 2.535 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 222550911 WAJNWCSSNDSGMK-MRXNPFEDSA-N 451.976 2.578 0 40 JFAB COc1ccc(NC(=O)COc2cccc3c2CCCC3)cc1S(=O)(=O)N1CCOCC1 222832371 QPEWJRSBORTTBX-UHFFFAOYSA-N 460.552 2.612 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 223028432 AYOYEFQEVLZHKL-OAQYLSRUSA-N 459.612 2.931 0 40 JFAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 224078476 WFNADTLBTQKAPP-QRQLOZEOSA-N 457.546 2.799 0 40 JFAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(C)C)cc1N1C(=O)CCC1=O 224102284 DJGYZKUFQAVMQQ-UHFFFAOYSA-N 459.524 2.535 0 40 JFAB O=C(CCc1ccc2c(c1)OCO2)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224415701 HLWWWHADWWRQCB-UHFFFAOYSA-N 460.552 2.718 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 224997143 WRZIZLPTZALFHZ-INIZCTEOSA-N 497.564 2.683 0 40 JFAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 225087520 ZHBVNISMRMLMPI-FQEVSTJZSA-N 475.611 2.795 0 40 JFAB C[C@H](C(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 225089005 GSUYXAVOXZKZFW-ZBFHGGJFSA-N 481.521 2.667 0 40 JFAB COc1cccc(-c2noc(CN(C)C(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)n2)c1 225542141 YDIQKVGPMZJUQC-KRWDZBQOSA-N 488.541 2.944 0 40 JFAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2ccc(CC(=O)N3CCCC3)cc2)cc1 226046897 OSKWHZQDTXPKFD-UHFFFAOYSA-N 473.595 2.900 0 40 JFAB CC(=O)N1CCN(CC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)C[C@H]1c1ccc(C(F)(F)F)cc1 257262987 LNWNZDMLLDKCAE-IBGZPJMESA-N 461.444 2.719 0 40 JFAB CN(Cc1ccc(OCCCN2CCCC2=O)cc1)C[C@]1(O)CCN(c2ccc(F)cn2)C1 257300855 RVYGYQYPNXFMAF-RUZDIDTESA-N 456.562 2.685 0 40 JFAB COc1ccc(CN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1 260725510 XNMUJLQRKXUINY-HXUWFJFHSA-N 489.638 2.646 0 40 JFAB COc1ccc(N([C@H](C)C(=O)NCC2(c3ccccc3)CCOCC2)S(C)(=O)=O)cc1OC 260770278 RQJTXBHYVKBSMS-GOSISDBHSA-N 476.595 2.723 0 40 JFAB C[C@H](O)CNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)C1 408578040 KBLVRFHKNAOXSZ-KBPBESRZSA-N 480.348 2.861 0 40 JFAB Cc1ccccc1CSCCNC(=O)[C@@H](C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 408704242 LECPTYMEZAGFAD-QGZVFWFLSA-N 464.609 2.970 0 40 JFAB O=C(c1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1)N1CCOCC1 1335163 CIQLZDSLHUSYJV-UHFFFAOYSA-N 454.552 2.604 0 40 JFAB CCc1ccc(NC(=O)CSc2nc(N)c(NC(=O)c3ccc(OC)c(OC)c3)c(=O)[nH]2)cc1 2712604 FKKOYXXSFGEVAY-UHFFFAOYSA-N 483.550 2.915 0 40 JFAB COc1ccc(NC(=O)C2CCN(Cc3cccc(C)c3)CC2)cc1S(=O)(=O)N1CCOCC1 9062572 PLCFKFNOZNHENA-UHFFFAOYSA-N 487.622 2.875 0 40 JFAB Cc1ccc(OCc2nnc(SCc3cccc(S(=O)(=O)N4CCOCC4)c3)n2N)c(C)c1 9496448 PIIIPOHCVVIKJC-UHFFFAOYSA-N 489.623 2.501 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCC(=O)NCC3(c4ccccc4)CC3)CC2)c1 9513934 JBMYQBKOYNMFQI-UHFFFAOYSA-N 483.634 2.765 0 40 JFAB CN(Cc1ccccc1)C(=O)CNC(=O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1 9531315 RHCWPIGBOPBPAR-UHFFFAOYSA-N 457.596 2.546 0 40 JFAB CCCCN(C(=O)CSc1nnc(-c2ccccc2)o1)c1c(N)n(CCC)c(=O)[nH]c1=O 9583552 BHOWCMUCPLCZBR-UHFFFAOYSA-N 458.544 2.504 0 40 JFAB O=C(COc1ncnc2c(Cl)cc(Cl)cc12)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 9662051 FLLNSRZLELZRQI-UHFFFAOYSA-N 497.360 2.975 0 40 JFAB CCn1c(SCC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)nnc1-c1cccc(OC)c1 9699313 WEYFDLLRGRSOFX-UHFFFAOYSA-N 452.540 2.895 0 40 JFAB CC1CCC2(CC1)NC(=O)N(CC(=O)Nc1cccc(S(=O)(=O)N(C)c3ccccc3)c1)C2=O 9712359 QKJRBUVWLAHUDX-UHFFFAOYSA-N 484.578 2.951 0 40 JFAB COc1cccc(CNC(=O)C(=O)NCC[C@H]2CCCCN2S(=O)(=O)c2ccc(F)cc2C)c1 9749825 HKOONRMWGOCTEW-HXUWFJFHSA-N 491.585 2.509 0 40 JFAB COc1ccc(N2C[C@@H](NC(=O)N3CCN(c4ccc(C(C)=O)cc4)CC3)CC2=O)cc1OC 9829812 ZLIIWXGVLIAIBI-IBGZPJMESA-N 466.538 2.544 0 40 JFAB CC[C@@H](C)N(C(=O)COC(=O)c1ccc(C)c(NC(=O)c2ccco2)c1)[C@H]1CCS(=O)(=O)C1 9883310 JLHQELDLUMFURN-AEFFLSMTSA-N 476.551 2.811 0 40 JFAB CCOc1ccc(NC(SCC(=O)N2CCCCC2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9973738 XRMMXAQYMFSHED-UHFFFAOYSA-N 460.556 2.505 0 40 JFAB COc1ccc(OC)c2sc(N3CCN(C(=O)Cc4ccc(S(C)(=O)=O)cc4)CC3)nc12 10252883 HXVKRASWDAXDFC-UHFFFAOYSA-N 475.592 2.608 0 40 JFAB O=C(CCn1cnc2scc(-c3ccc(F)cc3)c2c1=O)NN1C(=O)NC2(CCCCC2)C1=O 11329079 RPWBXSNTIGXXRZ-UHFFFAOYSA-N 483.525 2.940 0 40 JFAB C[C@@H]1CN(C(=O)COC(=O)C[C@H]2c3ccccc3CCN2S(=O)(=O)c2ccccc2)C[C@@H](C)O1 12578468 KDZJNFKNPKHSNK-PWHSHALESA-N 486.590 2.544 0 40 JFAB CCOC(=O)C1CCN(C(=O)c2cc(S(=O)(=O)N3CCc4ccccc43)ccc2OC)CC1 12858544 MLOJMGKUBZSQSE-UHFFFAOYSA-N 472.563 2.862 0 40 JFAB O=S(=O)(c1ccc(F)cc1)N1CCN(Cc2cc3c(cc2Br)OCCO3)CC1 13112935 HCKFFGGRSROZIZ-UHFFFAOYSA-N 471.348 2.866 0 40 JFAB CC[C@@H](C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccc(F)cc1)c1cccc(F)c1 13503159 BNIAUVOECFNUBN-NRFANRHFSA-N 491.516 2.964 0 40 JFAB COCCNC(=O)[C@@H](c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)c(C)c1 13509371 XBCBXASZBRAPPY-RUZDIDTESA-N 472.549 2.980 0 40 JFAB CCOc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1ccccc1OC(C)C 13735422 IYXHMWFYTAELKE-UHFFFAOYSA-N 468.553 2.740 0 40 JFAB Cc1ccc(Cn2nnc3c(=O)[nH]c([C@@H]4CCCN(S(=O)(=O)c5cccs5)C4)nc32)cc1 13997828 FWGWZVFLNHTPGR-MRXNPFEDSA-N 470.580 2.501 0 40 JFAB C[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)N(c1ccc(F)cc1)S(C)(=O)=O 19932614 FUTSYHGIJIPZGS-OAHLLOKOSA-N 492.554 2.815 0 40 JFAB O=C(CNc1cccc(S(=O)(=O)N2CCCCCC2)c1)NC(=O)NCCc1cccs1 21698673 CJQCHZKWODZOCW-UHFFFAOYSA-N 464.613 2.793 0 40 JFAB CCN1CCN([C@H](CNS(=O)(=O)c2ccc(Br)cc2)c2cccnc2)CC1 22784449 PUHATTDVSLJAFC-LJQANCHMSA-N 453.406 2.501 0 40 JFAB Cc1c(Cl)cccc1N(CC(=O)NCCCN1CCN(C)CC1)S(=O)(=O)c1ccccc1 22933347 PEOQOEIPLMMOMC-UHFFFAOYSA-N 479.046 2.597 0 40 JFAB COc1ccc(NC(=O)NC(=O)COC(=O)c2cc(S(=O)(=O)NC(C)(C)C)ccc2C)cc1 24777360 YMUGWNGPAOCDFI-UHFFFAOYSA-N 477.539 2.586 0 40 JFAB CCOc1ccc(C(C)=O)cc1CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 25607070 QJSDCCBEXVPMCV-UHFFFAOYSA-N 460.552 2.566 0 40 JFAB CN(C)c1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2cccc3nsnc23)cn1 32889610 JAAAUGQLRXWHJL-GOSISDBHSA-N 482.591 2.681 0 40 JFAB CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCCCCN2C(=O)c3ccccc3C2=O)c1 32954528 PSJBNODRUKLBSQ-UHFFFAOYSA-N 499.589 2.770 0 40 JFAB CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1 34896828 UQZPBBYCGKDJGS-LJQANCHMSA-N 485.566 2.509 0 40 JFAB CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1 35363484 FAKXREPARBMKKB-IBGZPJMESA-N 469.567 2.809 0 40 JFAB O=C(CN1CCN(c2ncnc3scc(-c4ccc(Cl)cc4)c23)CC1)N1CCOCC1 58160443 FYWNKXNAAQRMNL-UHFFFAOYSA-N 457.987 2.993 0 40 JFAB COc1cccc(NC(=O)Cn2c(=O)ncc3cc(S(=O)(=O)N4CCCC[C@@H]4C)ccc32)c1 71772525 ZJOXAGUKZHZKMR-INIZCTEOSA-N 470.551 2.607 0 40 JFAB Cc1ccc([C@H]2Cn3nnc(C(=O)N4CCN(C(=O)Cc5cccc(F)c5)CC4)c3CO2)cc1 97943606 FSVZEYIBKNOAMS-JOCHJYFZSA-N 463.513 2.524 0 40 JFAB CN1CCN(S(=O)(=O)Cc2ccc(C(=O)NCCOc3ccc(C(C)(C)C)cc3)cc2)CC1 223650404 RSLKQAZRHDCVNJ-UHFFFAOYSA-N 473.639 2.870 0 40 JFAB CCOC(=O)c1cccc(NC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c1 223677207 IVZSSLJITIKUHP-UHFFFAOYSA-N 462.524 2.819 0 40 JFAB Cc1ccc(C)c(OCCNC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c1 224038491 OOWRWSGHOVZATP-UHFFFAOYSA-N 462.568 2.816 0 40 JFAB COc1ccc(CCNC(=O)CCCN(c2ccccc2OC)S(C)(=O)=O)cc1OC 224061784 VCDJFVSQFWMGSP-UHFFFAOYSA-N 450.557 2.618 0 40 JFAB COc1cccc(OCCNC(=O)[C@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)c1 224230939 SCJOMYJJIPOUBL-XMMPIXPASA-N 482.558 2.988 0 40 JFAB COc1cccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3F)CC2)c1 224353990 OVILTNXHWOAZFZ-UHFFFAOYSA-N 450.532 2.571 0 40 JFAB CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCc3ccccc3CN3CCCC3)c2)CC1 224793314 FIQLDKWPDRCLFV-UHFFFAOYSA-N 491.057 2.802 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 225423538 KFKLYZCZFGQPJZ-HNNXBMFYSA-N 469.966 2.717 0 40 JFAB COc1cc(CNC(=O)CCCN(c2ccccc2F)S(C)(=O)=O)cc(OC)c1OC 225654914 PZKCANBFRNILBG-UHFFFAOYSA-N 454.520 2.714 0 40 JFAB CN1C[C@H](C(=O)Nc2ccc(F)cc2)C[C@H]1C1CCN(C(=O)[C@H](N)Cc2ccccc2)CC1 248149011 STUBVOZISIFDOB-HUVFLSCGSA-N 452.574 2.893 0 40 JFAB CC(C)(C)C1CCN([C@H]2[C@H](NC(=O)Cn3cccn3)C[C@@H](Oc3cccc(F)c3)[C@@H]2O)CC1 257309582 UBLVYSYBVREDFO-HTDNTCHWSA-N 458.578 2.846 0 40 JFAB COc1ccccc1CN(CC(=O)O)C(=O)c1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1C 257310070 UDNXODQBAHCNBE-UHFFFAOYSA-N 499.568 2.578 0 40 JFAB O=C(COc1ccc(CN2CCC[C@@](O)(COc3ccccc3F)CC2)cc1)N1CCOCC1 257313719 UTULLFUEGVUYNQ-SANMLTNESA-N 472.557 2.859 0 40 JFAB CN1CCN(C(=O)C[C@]2(COc3cccc(Cl)c3)CCCN(C(=O)C3CCOCC3)C2)CC1 257314321 UWKHZNLDRQZZPN-RUZDIDTESA-N 478.033 2.918 0 40 JFAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCc2ccccn2)cc1C 408554075 YUSUSTISGOBBNW-UHFFFAOYSA-N 453.564 2.948 0 40 JFAB CCc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(Br)cc3)C2)cc1 408664775 ZYFARAAZLYQTEY-MRXNPFEDSA-N 488.338 2.687 0 40 JFAB Cc1ccc2c(c1)C(=O)N([C@H](C)C(=O)N1CCC(C(=O)c3ccc4c(c3)NC(=O)[C@H](C)O4)CC1)C2=O 589511814 SNXLCKYDOZZNCJ-CVEARBPZSA-N 489.528 2.820 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(CC)c4ccccc43)c(=O)n2[C@@H]1c1ccccc1 2239767 GDAJWKBPQVKPGR-JBCNATCCSA-N 473.554 2.535 0 40 JFAB COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)[C@@H](C)N1CCC2(CC1)OCCO2 2312007 WFRMMOYPLVQJHQ-GFCCVEGCSA-N 466.332 2.883 0 40 JFAB O=CN1CCN(C(=O)CSc2nc3ccccc3c(=O)n2-c2cccc(C(F)(F)F)c2)CC1 3313410 HNTZRPNTQBUPEL-UHFFFAOYSA-N 476.480 2.797 0 40 JFAB CS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)OCC(=O)c1ccc(Br)s1 3441684 HCCYLQMHDSVFJS-ZDUSSCGKSA-N 458.355 2.623 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ncnc4sc5c(c34)CCCC5)CC2)cc1 3548965 QJOIZFKBLMOEGQ-UHFFFAOYSA-N 486.619 2.790 0 40 JFAB CCOC(=O)c1c(NC(=O)CSc2nnnn2-c2ccc3c(c2)OCO3)sc(C)c1C 4388336 GJZPFTLXOCJIGD-UHFFFAOYSA-N 461.525 2.977 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)NCc1ccc(OC)cc1)n2C 6346217 DFVIUCXHGHCPMT-UHFFFAOYSA-N 458.584 2.861 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3)c(=O)n2[C@@H]1c1ccc(F)cc1 9044155 KEOJLFCWLWFIHO-UBXANZILSA-N 452.507 2.946 0 40 JFAB CCCn1c(SCC(=O)c2c[nH]c(C(=O)N3CCCC3)c2)nc2cc(S(N)(=O)=O)ccc21 9517121 BIJYKGABNHSDHX-UHFFFAOYSA-N 475.596 2.633 0 40 JFAB Cc1cccc(N2C[C@H](C(=O)Nc3nnc(SCC(=O)NCc4ccco4)s3)CC2=O)c1 9517903 YMGDAAQUIDSKDJ-CQSZACIVSA-N 471.564 2.840 0 40 JFAB O=S(=O)(Nc1cc(Cl)ccc1-n1cncn1)c1ccc(S(=O)(=O)N2CCCC2)cc1 9647654 RBMJACKSRLGUIQ-UHFFFAOYSA-N 467.960 2.506 0 40 JFAB COc1cccc(-c2nnc(SCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)n2-c2ccccc2)c1 9715140 YUCDRLGBIREBHX-SFHVURJKSA-N 472.592 2.681 0 40 JFAB O=C(/C=C\c1ccc2c(c1)OCO2)N1CCN(c2ncnc3c2nnn3-c2ccc(Cl)cc2)CC1 10256401 FNMWIRAIQGCJJE-WAPJZHGLSA-N 489.923 2.955 0 40 JFAB C[C@H](NC(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCCO3)C1=O)C12CC3CC(CC(C3)C1)C2 11316309 DAAPUEQUMNYJCG-FCYBFSSXSA-N 467.566 2.946 0 40 JFAB CC[C@@H](C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1)c1ccccc1 11413005 LESPUQKGAMGQGC-OAQYLSRUSA-N 458.580 2.873 0 40 JFAB COc1ccc([C@@H](NC(=O)CCCN(C)S(=O)(=O)c2ccc(C(C)=O)cc2)c2nccn2C)cc1 12573386 ZWRDFLRROXFTAL-XMMPIXPASA-N 498.605 2.938 0 40 JFAB O=S(=O)(Nc1ccc(-n2cnnn2)cc1)c1cc(Br)ccc1Br 12604611 QKLLLVJAJNSRGX-UHFFFAOYSA-N 459.123 2.988 0 40 JFAB COc1cc(C)c(CN2CCN(C(=O)CN3CCN(c4cccc(C)c4)CC3)CC2)cc1OC 12610330 RLMOQUIPSOHVLI-UHFFFAOYSA-N 466.626 2.787 0 40 JFAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)C1=O 12759405 ODIXAIFMYPVKCR-AREMUKBSSA-N 492.601 2.712 0 40 JFAB C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)C1=O 12799952 BEXDTMWYHXEFML-QHCPKHFHSA-N 495.517 2.532 0 40 JFAB O=S(=O)(NC1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)c1ccccc1 12855477 YXKGIPSRUPZVHH-UHFFFAOYSA-N 459.387 2.581 0 40 JFAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nnc(-c3ccccc3)n2CCOC)C1=O 12856466 VPDBFNUAXWVGJV-DEOSSOPVSA-N 494.577 2.572 0 40 JFAB CCN(CC)CCNC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1 13007442 VSOUVTHJARQIOZ-IBGZPJMESA-N 480.565 2.521 0 40 JFAB Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)cc1C 13112532 YRLBYKVYRKHYIO-UHFFFAOYSA-N 470.551 2.566 0 40 JFAB COCCCN(C(=O)/C=C/c1ccc(Br)s1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 13126035 MICLCMDOTGMXLH-SOFGYWHQSA-N 485.404 2.682 0 40 JFAB CC(C)[C@@H](C(=O)NCc1ccco1)N(CCc1ccccc1)C(=O)CNS(=O)(=O)c1ccccc1 13502785 AQLCMEPAWWXQNX-VWLOTQADSA-N 497.617 2.970 0 40 JFAB COCCNC(=O)[C@@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)cc1C 13509280 MVQDSMUWWPPQLD-RUZDIDTESA-N 472.549 2.980 0 40 JFAB COc1ccc(Br)cc1CN(C)C(=O)CNC(=O)c1ccc(N2CCCC2=O)cc1 14162838 ANLGATTYFSKPMH-UHFFFAOYSA-N 474.355 2.973 0 40 JFAB CCN(CC)Cc1nc2sc(C)c(C)c2c(=O)n1CC(=O)NCc1ccc2c(c1)OCO2 14253564 RGQHNWOSLYFFCN-UHFFFAOYSA-N 456.568 2.962 0 40 JFAB O=C1[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1CCc1ccccc1 15959382 WIQJMTBNUZQGRM-NLJXWPIHSA-N 467.525 2.598 0 40 JFAB biogenic CC(C)C[C@@H](NC(=O)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1)C(=O)O 16033594 UXIIJUVUZYTBCC-LEWJYISDSA-N 489.613 2.977 0 40 JFAB CCOc1cc2c(cc1OCC)CN(Cn1nc(C[C@H]3CCS(=O)(=O)C3)n(C)c1=S)CC2 16875113 SUBLWIWLRMTKKF-MRXNPFEDSA-N 480.656 2.741 0 40 JFAB O=C(CN(Cc1ccccc1Cl)C(=O)c1ccc(CN2CCOCC2)o1)NC[C@H]1CCCO1 19348695 URYXDIPIAUBIBC-LJQANCHMSA-N 475.973 2.703 0 40 JFAB COc1ccc(CNC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccccc2)cc1OC 19931136 OWMBOFIWFJLIRQ-NRFANRHFSA-N 454.548 2.910 0 40 JFAB COc1ccc([C@H](C)NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1OC 19931816 MLRYAYXPGLVSCL-HXPMCKFVSA-N 454.932 2.762 0 40 JFAB COc1cc2nc(CSCC(=O)NC[C@@H]3CCCN4CCCC[C@H]34)[nH]c(=O)c2cc1OC 20762193 LCVVTZARYONMQS-MAUKXSAKSA-N 460.600 2.554 0 40 JFAB biogenic Nn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccc(Br)cc1 27525396 CDPSLFKDAZXWIO-UHFFFAOYSA-N 462.329 2.923 0 40 JFAB CCOC(=O)c1sc(NC(=O)CN2CCC(C(=O)N3C[C@H](C)O[C@H](C)C3)CC2)cc1C 32927201 BSIYRLKKMDPGCE-IYBDPMFKSA-N 451.589 2.520 0 40 JFAB COc1cccc(COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c1OC 32990848 RLQVEROYQXWWBR-UHFFFAOYSA-N 455.916 2.735 0 40 JFAB O=C(CN1C(=O)c2ccccc2C1=O)Nc1ccccc1OCc1cc(=O)n2ccccc2n1 33067753 TUNOUEMEOFRPHI-UHFFFAOYSA-N 454.442 2.508 0 40 JFAB CC(C)(C)OC(=O)N1CCN(C(=O)CNC(=O)CSCc2nc3ccccc3s2)CC1 40157083 UFNGERLAUICULY-UHFFFAOYSA-N 464.613 2.725 0 40 JFAB COC(=O)c1ccccc1NC(=O)Cn1c(=O)n(CCc2cccs2)c(=O)c2ccccc21 57473230 LULYSDYPTYMUIY-UHFFFAOYSA-N 463.515 2.893 0 40 JFAB COC(=O)c1ccccc1NC(=O)Cn1c(=O)n(-c2ccccc2F)c(=O)c2sccc21 57490401 OKZORWMAJCPBHQ-UHFFFAOYSA-N 453.451 2.778 0 40 JFAB CN(C(=O)CCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C)C1CCN(Cc2ccncc2)CC1 70006558 DKAAIEXRCFNTEW-HHHXNRCGSA-N 475.593 2.894 0 40 JFAB COc1ccc(/C=C2/SC(=O)N(CCNC(=O)CN3CCc4ccccc43)C2=O)cc1OC 97987458 FSBRRICTTYZDFG-KGENOOAVSA-N 467.547 2.919 0 40 JFAB Cc1ccccc1[C@H]1c2sc(=O)[nH]c2S[C@@H]2[C@H]1[C@@H]1C[C@@H]2[C@H]2C(=O)N([C@@H](C)C(=O)O)C(=O)[C@@H]21 101175735 PEYRPCFFNJIEBE-VZGKYQIOSA-N 470.572 2.691 0 40 JFAB CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 222902735 IJVLVGQKSJZKFG-LJQANCHMSA-N 473.639 2.956 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 222905497 ROJRULUKJKRSIQ-HNNXBMFYSA-N 469.966 2.799 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O 222984308 WFFGPMHNWHNRMS-HXUWFJFHSA-N 475.611 2.631 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O 223000005 FOHZIUDUNRNFDL-MRXNPFEDSA-N 496.427 2.769 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 223210576 PEJKJYUINYULOR-LJQANCHMSA-N 469.966 2.799 0 40 JFAB CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O 223437457 MXQZTPQXOYBFRE-IBGZPJMESA-N 475.611 2.795 0 40 JFAB CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C 223489524 JBIWHMDQRNNBMU-QFIPXVFZSA-N 488.654 2.512 0 40 JFAB CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 224087073 HEMZUERGQUFKLY-FQEVSTJZSA-N 459.612 2.683 0 40 JFAB Cn1c(=O)sc2cc(NC(=O)CCCN(c3ccc4c(c3)OCO4)S(C)(=O)=O)ccc21 225042334 UIXKRWSVAKXDBR-UHFFFAOYSA-N 463.537 2.514 0 40 JFAB COc1ccc2c(c1)[C@@H](NC(=O)c1ccc(S(=O)(=O)N3CCOCC3)cc1)CC(C)(C)O2 225563114 MRAWISRMXJNBEM-FQEVSTJZSA-N 460.552 2.748 0 40 JFAB CCN1C[C@@H](c2cc(N3CCOCC3)n3ncc(C(=O)Nc4ccc(Cl)cc4)c3n2)CC1=O 257214999 COGBMCJQQMLMKL-HNNXBMFYSA-N 468.945 2.807 0 40 JFAB CN1CCN(C(=O)C[C@@]2(COc3cccc(Cl)c3)CCCN(C(=O)c3cn(C)cn3)C2)CC1 257292409 QLHNUWHLXSOKFR-DEOSSOPVSA-N 474.005 2.539 0 40 JFAB COc1ccccc1N(CCCC(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1)S(C)(=O)=O 260743528 KGZXTWVAUVMWDR-GOSISDBHSA-N 489.594 2.789 0 40 JFAB COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)cc1O 409203518 WUWKLXVHUYTDOF-DEDYPNTBSA-N 469.519 2.912 0 40 JFAB CCOC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2)CC1 409375154 GKDWJOMISBYWNZ-UHFFFAOYSA-N 476.551 2.677 0 40 JFAB CCN1CCN(C(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2cc(C)ccc2OC)CC1 409393368 VVRSLYGADBUBAL-UHFFFAOYSA-N 459.612 2.980 0 40 JFAB Cc1cc(Cl)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]2[C@H]2CCCN21 504214178 MDTOGXSDUDCCGZ-RWIMWJNXSA-N 479.920 2.851 0 40 JFAB biogenic CC(=O)N1CCN(CC2(O)CCN(c3ccccc3C)CC2)C[C@@](O)(COc2cc(C)cc(C)c2)C1 585285078 CBQGDMRUGFOBFR-LJAQVGFWSA-N 495.664 2.917 0 40 JFAB Cc1ncc(C(=O)N2CCO[C@@]3(CCCCc4ccccc4OCCN(C)C3=O)C2)c(C)n1 643555610 CFFZNOVSXNLINB-VWLOTQADSA-N 452.555 2.568 0 40 JFAB Cn1c2c(c(=O)n(C)c1=O)[C@H](c1cccc(I)c1)[C@H]1C(=O)c3ccccc3C1=N2 647675 RGFLBCMHHGZZCV-HZPDHXFCSA-N 497.292 2.767 0 40 JFAB COc1ccc(CCn2nnnc2[C@H](c2ccc(C)cc2)N2CCC(C(N)=O)CC2)cc1OC 1353723 MCBBBQGJTADRBR-QHCPKHFHSA-N 464.570 2.528 0 40 JFAB COC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Cl)c3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 1458669 LRYFKIRPGXIKMP-JCAJYURWSA-N 482.945 2.987 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3F)c(=O)n2[C@@H]1c1ccc(C(=O)OC)cc1 1466950 MRPDZLSJQJKXOG-CNSVBDKNSA-N 480.517 2.724 0 40 JFAB NS(=O)(=O)c1ccc(NC(=O)CSc2nc(-c3ccccc3Br)n[nH]2)cc1 2616398 YQWWUCODBGBHNA-UHFFFAOYSA-N 468.358 2.612 0 40 JFAB CSCC[C@@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)Nc1c(C)cccc1C 3293875 KNIVXYPHUDGPQC-GOSISDBHSA-N 450.582 2.885 0 40 JFAB O=C(CSc1nnc(-c2cccnc2)n1-c1cccc(C(F)(F)F)c1)N[C@@H]1CCS(=O)(=O)C1 3359162 JRLATAOYTUXXTQ-OAHLLOKOSA-N 497.524 2.744 0 40 JFAB Cc1ccc(NC(=O)[C@@H](C)Sc2ncn(-c3ccccc3)n2)cc1S(=O)(=O)N1CCOCC1 8755151 BDRQVHBRIJRMKY-QGZVFWFLSA-N 487.607 2.716 0 40 JFAB COc1ccc(-c2nnc(SCC(=O)N[C@@H](c3ccc(F)cc3)c3nccn3C)n2N)c(OC)c1 9318828 XCHZWDYJXMNMOL-FQEVSTJZSA-N 497.556 2.547 0 40 JFAB O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ccc(Cl)c(S(=O)(=O)NC2CC2)c1 9449700 SGRAIKWGIVRKEZ-UHFFFAOYSA-N 483.999 2.818 0 40 JFAB C[C@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCC[C@H](c3nc4ccccc4s3)C2)C1=O 9602359 SBFCICLPBDGNOB-UPCLLVRISA-N 463.563 2.974 0 40 JFAB Cc1cc(C)cc(OCC(=O)N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)c1 9779441 JVGAWNHOIVHBMT-UHFFFAOYSA-N 467.385 2.978 0 40 JFAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)N1CCN(c2ncccn2)CC1 9782475 HVJOZKGXXPELQI-UHFFFAOYSA-N 476.541 2.699 0 40 JFAB CCOC(=O)C1CCN(C(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccccc2)CC1 9804817 RJFBNRKRPURWGA-UHFFFAOYSA-N 462.543 2.818 0 40 JFAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)N1CCN(C(=O)c2ccco2)CC1 9959580 RVKGXLVDAZJCBK-LJQANCHMSA-N 499.568 2.933 0 40 JFAB O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCC[C@@H](c2nnc3n2CCCCC3)C1 11087129 FUZBWUQYWRKDPA-LJQANCHMSA-N 457.600 2.809 0 40 JFAB O=C1CCC(C(=O)Nc2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2N2CCCC2)=NN1 12565190 CZOISTVQJXCLEQ-UHFFFAOYSA-N 475.958 2.946 0 40 JFAB NC(=O)[C@H]1Cc2ccccc2CN1C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 12599113 NFINPFMRLZFPBT-HXUWFJFHSA-N 475.998 2.957 0 40 JFAB CN(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)Cc1cnn(Cc2ccccc2)c1 12684219 HOMJQEXVYSKUPM-UHFFFAOYSA-N 467.595 2.786 0 40 JFAB CC(=O)Nc1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 12804590 NIPUMRMYFBJXLV-JOCHJYFZSA-N 495.557 2.945 0 40 JFAB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)NN3CCOCC3)n2)cc1OC 12845280 GQXISWUHSIMYDN-UHFFFAOYSA-N 458.462 2.635 0 40 JFAB Cc1ccc(C)c(NC(=O)Cc2nc(Cn3cc(S(=O)(=O)N4CCCC4)ccc3=O)cs2)c1 12939419 FZYQOKYGOPWVOQ-UHFFFAOYSA-N 486.619 2.936 0 40 JFAB CC(C)[C@H](c1nnnn1C1CCCC1)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 13498794 MSFXFCSBFDEUOC-JOCHJYFZSA-N 468.558 2.593 0 40 JFAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCN(C)C)c2ccc(Br)cc2)cc1 13612285 BNNSAQQBXFTQNS-UHFFFAOYSA-N 454.390 2.631 0 40 JFAB Cc1ccc(N(Cc2nnc(SCC(=O)Nc3ccccc3C(=O)O)n2C)S(C)(=O)=O)cc1 15019655 FZAWMDUMBYSWQS-UHFFFAOYSA-N 489.579 2.519 0 40 JFAB C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)OCc3nc(-c4ccccc4)no3)c2)C[C@@H](C)O1 15182803 AABSGMAMOAWRST-HZPDHXFCSA-N 457.508 2.892 0 40 JFAB COc1ccc(CC(=O)Nc2ccc(C(F)(F)F)cc2)cc1S(=O)(=O)N1CCOCC1 15567436 CNMBXMDSKICCRT-UHFFFAOYSA-N 458.458 2.916 0 40 JFAB CSCC[C@H]1N[C@@]2(C(=O)Nc3ccc(Br)cc32)[C@@H]2C(=O)N(C(C)(C)C)C(=O)[C@H]12 16025150 QLMIIQZZDXGISD-GXNBUGAJSA-N 466.401 2.721 0 40 JFAB COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(c3cccc(C)c3C)CC2)cc1Cl 16350049 UZXAEYKPKMYSQJ-UHFFFAOYSA-N 466.003 2.935 0 40 JFAB O=C(NCCCc1ccccc1)C(=O)NCC[C@H]1CCCCN1S(=O)(=O)c1cccs1 16689711 IUIUAAPREYMRGY-LJQANCHMSA-N 463.625 2.547 0 40 JFAB COc1cc2c(cc1OC)CN(C(=O)c1ccc(N3C(=O)CCS3(=O)=O)cc1Cl)CC2 19797444 VJQPRMLYWVNCST-UHFFFAOYSA-N 464.927 2.622 0 40 JFAB COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)N3CC[C@H](C)[C@@H]4CCCC[C@@H]43)=C2)cc1OC 20467492 JIXVCQKQWSIIOC-IEZWGBDMSA-N 461.584 2.994 0 40 JFAB COc1cc2ncn(CC(=O)Nc3ccccc3C(=O)N3CCCCC3)c(=O)c2cc1OC 20744546 PSSQHEKFDZYPKX-UHFFFAOYSA-N 450.495 2.679 0 40 JFAB CCOC(=O)[C@H]1C(=O)N(CCOC)c2nc3ccccc3n2[C@H]1c1ccc(OC)c(OC)c1 20802422 IUNFUUPAJJPORP-RTWAWAEBSA-N 453.495 2.815 0 40 JFAB CSCC[C@H](NS(=O)(=O)c1ccccc1)C(=O)N(C)Cc1cnn(Cc2ccccc2)c1 21964397 NSCTULWRYNGCCY-QFIPXVFZSA-N 472.636 2.990 0 40 JFAB CC(C)(C)C(=O)NCc1ccc(C(=O)CN2C(=O)N[C@@]3(CCOc4ccccc43)C2=O)s1 22026233 VJFJQAPXCQOFFK-HSZRJFAPSA-N 455.536 2.823 0 40 JFAB C[C@@H](NC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)N(C)C)C1)c1ccccc1 22518089 NHUIBHRKQAZJOH-MJGOQNOKSA-N 458.584 2.635 0 40 JFAB Cc1cc(C)cc(NC(=O)CSc2nc(=O)n(CCCN3CCOCC3)c3c2CCC3)c1 22909055 YYHFQXOZOZCHIV-UHFFFAOYSA-N 456.612 2.802 0 40 JFAB COc1ccc(C)cc1NC(=O)CNC(=O)CN1CCN(Cc2ccc(C(F)(F)F)cc2)CC1 22933488 UVUGNCUZJQNQQF-UHFFFAOYSA-N 478.515 2.895 0 40 JFAB O=C(c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)N1CCN(Cc2ccncc2)CC1 23800777 WWRVYJUOSWYDJX-UHFFFAOYSA-N 476.602 2.787 0 40 JFAB COc1cc(NC(=O)COC(=O)CN2C(=O)N[C@](C)(c3ccc4ccccc4c3)C2=O)cc(OC)c1 23936723 UQMXQMUWQBHWAJ-AREMUKBSSA-N 491.500 2.806 0 40 JFAB CS(=O)(=O)NCCc1ccc(C(=O)Nc2nc(-c3ccc4c(c3)OCCO4)cs2)s1 25050785 HJDXWYXOIXXXSM-UHFFFAOYSA-N 465.578 2.987 0 40 JFAB CN1CCCN(C(=O)c2ccc(=O)n(CCOc3ccccc3)n2)c2nc3ccccc3nc21 25316451 LMWHXRNGBATUHC-UHFFFAOYSA-N 456.506 2.752 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)C3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1 25916957 NGSGOGHFRZPLPV-UHFFFAOYSA-N 465.616 2.865 0 40 JFAB O=S(=O)(c1ccc(Cl)s1)N1CCN(S(=O)(=O)c2ccccc2OC(F)(F)F)CC1 32895490 VEMSZCJTQWMROV-UHFFFAOYSA-N 490.934 2.995 0 40 JFAB CCCC[C@@]1(c2ccc(F)cc2)NC(=O)N(Cc2cccc(S(=O)(=O)N3CCOCC3)c2)C1=O 32911117 FSNFNEHOOOBJNU-DEOSSOPVSA-N 489.569 2.984 0 40 JFAB Cc1cc(NC(=O)[C@H]2[C@H]3C(=O)N(c4cccc(F)c4)[C@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@]2(C)O4)no1 33939929 CLWRQBMHDCACBI-XBJFUPPCSA-N 482.512 2.721 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)O[C@H](C)C(=O)N[C@@H]3CCCC[C@H]3C)c2)C[C@@H](C)O1 34858834 KDJUOWMZZHQAEX-ZIKOTGLESA-N 466.600 2.725 0 40 JFAB Cc1nc(N2CCN(S(=O)(=O)c3ccc(-c4csc(C)n4)s3)CC2)cc(-n2ccnc2)n1 35598092 KLMYBVCKQWHPAF-UHFFFAOYSA-N 487.636 2.975 0 40 JFAB CCOC(=O)c1[nH]c2ccc(OCC)cc2c1NC(=O)CN1CCN(C(=O)c2ccco2)CC1 35843251 PZTGGGORAPJOEK-UHFFFAOYSA-N 468.510 2.733 0 40 JFAB O=S(=O)(c1ccc(S(=O)(=O)N2CCN(C3CCCCC3)CC2)cc1)N1CCCCC1 36312395 UPBKBMOQEKVPTK-UHFFFAOYSA-N 455.646 2.500 0 40 JFAB C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccc(O)cc3)CC2)cc1 36390528 ZVSWTCIHLWMMCP-SFHVURJKSA-N 471.579 2.554 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3ccccc3C)CC2)NC(=O)N[C@@H]1c1ccccc1OC 67287622 ZVFHNDSDTAZSCW-XMMPIXPASA-N 464.566 2.997 0 40 JFAB CCOc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC)S(C)(=O)=O)cc1 222553369 WOLZVSMTICUSGD-INIZCTEOSA-N 482.002 2.668 0 40 JFAB COc1ccc([C@@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(OC)c(OC)c3)C2)cc1 222574544 GWZMQGGEAGNPPH-SJLPKXTDSA-N 462.568 2.991 0 40 JFAB Cc1ccc(CN(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(C)(=O)=O)cc1 222634220 KJEVAKGFMSSITI-UHFFFAOYSA-N 479.624 2.570 0 40 JFAB CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 222904304 BBTDKCAJLGXSLZ-GOSISDBHSA-N 463.575 2.578 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O 222978974 XTTAQGGEZPCNEP-SFHVURJKSA-N 493.601 2.934 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 223140299 VWHUPSHYZSIUHE-FQEVSTJZSA-N 466.003 2.822 0 40 JFAB CC(C)Sc1nnc(NC(=O)[C@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)s1 223847429 SRQGTJRHVCWFFN-NSHDSACASA-N 458.587 2.603 0 40 JFAB COc1cccc(OCCNC(=O)[C@H](C)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)c1 224047781 HDUUJEUUVMWXRI-AWEZNQCLSA-N 456.948 2.707 0 40 JFAB COc1ccc(S(=O)(=O)NCc2cccc(CN3CCCCC3)c2)cc1N1C(=O)CCC1=O 224701420 AFADQDDUEWLWIU-UHFFFAOYSA-N 471.579 2.813 0 40 JFAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(C)c2)cc1NS(C)(=O)=O 225493312 DEJVAKKLQSDPQT-WOJBJXKFSA-N 457.581 2.977 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)N[C@H](C)COc1ccc(C)cc1 225883518 QBLUTOPAUDDOQU-LJQANCHMSA-N 476.595 2.541 0 40 JFAB CCN(CC(=O)N(C)Cc1cc(OC)c(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1 226047768 LRDOOWIFHRESFK-UHFFFAOYSA-N 450.557 2.690 0 40 JFAB CCOc1ccccc1N(CCCC(=O)N(Cc1ccccc1)[C@H](C)C(=O)NC)S(C)(=O)=O 260574390 XAZJCTHYENLCTI-LJQANCHMSA-N 475.611 2.795 0 40 JFAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(Cl)c1OCC(=O)Nc1ccccc1 408588631 CBJBAAUCBZHWBL-CXUHLZMHSA-N 473.869 2.734 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(O)c3)c(=O)n2[C@@H]1c1cccc(OC)c1OCC 408908368 RQDTTWZRXAZVCC-VOSMRYOYSA-N 494.569 2.911 0 40 JFAB Cc1cnc(Nc2cccc(C3CCN(C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C(=O)NCCO)CC3)n2)s1 585262557 FBXSMNMQLXORFC-MOXQZVSFSA-N 481.622 2.843 0 40 JFAB COC(=O)c1sc(S(=O)(=O)Nc2ccc(C(=O)NC(C)C)cc2)c(C(=O)OC)c1C 603983117 IOBHJJDJUKXDMN-UHFFFAOYSA-N 454.526 2.569 0 40 JFAB O=C(c1ccncc1)N1CCCCC2(CCN(Cc3ccccc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1 643578208 QUJVRZBXKNSOPA-LOSJGSFVSA-N 495.620 2.645 0 40 JFAB COc1cc(NC(=O)COC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)cc(OC)c1 3228675 VSHIFYOOZSQRTA-UHFFFAOYSA-N 481.482 2.877 0 40 JFAB CCOc1ccc(N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)CC2=O)cc1 8670852 KAWSBDDTLIMATI-MRXNPFEDSA-N 481.534 2.668 0 40 JFAB Oc1nc2cc3c(cc2cc1[C@H](c1nnnn1C[C@@H]1CCCO1)N1CCCCCC1)OCCO3 8752224 XXLFWQIECRDDGJ-HTAPYJJXSA-N 466.542 2.843 0 40 JFAB NS(=O)(=O)c1ccc(CCNC(=O)CSc2nc3ccccc3c(=O)n2C2CCCC2)cc1 8882625 LIBQXJRUTKUWBT-UHFFFAOYSA-N 486.619 2.610 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)NCCc3ccc(Cl)cc3)CC2)cc1 9120640 CHEWXCASLAIPAZ-UHFFFAOYSA-N 478.014 2.620 0 40 JFAB COc1ccccc1NS(=O)(=O)c1ccc2oc(SCC(=O)N3CCOC3=O)nc2c1 9365136 WIJUWWHJJLLMRO-UHFFFAOYSA-N 463.493 2.708 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)c1 9403082 ILPPVVULSBRDLO-UHFFFAOYSA-N 485.006 2.954 0 40 JFAB O=C(N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2CCc1ccccc1)c1ccccc1Cl 9419197 HPPHGRCVCVUBDH-NRFANRHFSA-N 492.841 2.572 0 40 JFAB C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)N1CCC(n3c(=O)[nH]c4ccccc43)CC1)C2=O 9513629 OHDBSODGOABWHF-PUAOIOHZSA-N 467.570 2.630 0 40 JFAB CN(C(=O)CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 9662808 ZMFBABHNULRGGQ-KRWDZBQOSA-N 492.022 2.836 0 40 JFAB O=C(CCn1c(=O)oc2cc(Cl)ccc21)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 9783731 CTADEWHGVDTAEF-UHFFFAOYSA-N 481.933 2.700 0 40 JFAB COc1ccccc1OCCCN1C(=O)[C@]2(SC(NC(C)=O)=NN2C(C)=O)c2cccc(C)c21 9925774 ZBDUTFPBCPIKAD-XMMPIXPASA-N 482.562 2.975 0 40 JFAB CC(C)[C@H](NC(=O)c1ccco1)C(=O)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 9950275 KKZAVHMFNVOXOA-NRFANRHFSA-N 483.956 2.582 0 40 JFAB CN(C)Cc1ccccc1CNC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 10299583 PBTVMFAYLORYBN-UHFFFAOYSA-N 461.492 2.738 0 40 JFAB COCCn1cnc2c1c(=O)n(Cc1cc(=O)oc3cc(C)c(Cl)cc13)c(=O)n2CC(C)C 10580502 WFDMSCHTEITVNK-UHFFFAOYSA-N 472.929 2.779 0 40 JFAB COC(=O)c1cccc(NS(=O)(=O)c2c(C)cc(N3CCCCS3(=O)=O)cc2C)c1 11906625 MIWYBQUFLHGDLH-UHFFFAOYSA-N 452.554 2.821 0 40 JFAB O=C(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1)c1ccc(-n2cccn2)nc1 12509010 CABRHKDJQCIJJX-UHFFFAOYSA-N 496.593 2.531 0 40 JFAB CCCN(C(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)[C@H]1CCS(=O)(=O)C1 12550868 PTLDWJJSDOASAV-HNNXBMFYSA-N 463.021 2.554 0 40 JFAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccco3)C2=O)cc1 12921035 JDRIWLFCNAHAAM-XMMPIXPASA-N 496.545 2.506 0 40 JFAB O=C(CN1CCN(S(=O)(=O)c2cccc(Br)c2)CC1)NC12CC3CC(CC(C3)C1)C2 12978548 YWGWMNYTJKQBBW-UHFFFAOYSA-N 496.471 2.840 0 40 JFAB Cc1csc2nc(CN3CCN(c4cnn(-c5ccccc5)c(=O)c4Cl)CC3)cc(=O)n12 13117547 YWGOCTWRBQBXSX-UHFFFAOYSA-N 468.970 2.586 0 40 JFAB COc1ccc(-c2n[nH]c(SCC(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)n2)cc1 13120869 MSWMPFSMTVBWBF-UHFFFAOYSA-N 473.580 2.996 0 40 JFAB COc1ccc(-c2cc(=O)[nH]c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)n2)cc1OC 13611343 ZCYCJZQTARCYGM-UHFFFAOYSA-N 450.495 2.505 0 40 JFAB COc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1S(=O)(=O)N1CCCCC1 14291837 PHBJUFJFBOPNSD-UHFFFAOYSA-N 457.596 2.828 0 40 JFAB C[C@H](c1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)n1C)N1C(=O)COc2ccccc21 15019693 HMHKFCXOVZGHLT-GOSISDBHSA-N 492.605 2.743 0 40 JFAB Cc1ccc(C(=O)NCc2ccc(CN3CCCC3)cc2)cc1S(=O)(=O)N1CCOCC1 15139990 JKSUQBFSARXXIL-UHFFFAOYSA-N 457.596 2.542 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3nn(-c4ccccc4)c(=O)c4ccccc34)CC2)s1 16146885 WCPHECOEJMMEAT-UHFFFAOYSA-N 494.598 2.902 0 40 JFAB COC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(C)c4ccccc43)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 16735658 NMJYBHVJQAZBCJ-RKKARLDVSA-N 487.581 2.878 0 40 JFAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N[C@H](C)c2ccc(OC)c(OC)c2)cc1 20013882 YVTGTQJMOLHRDG-MRXNPFEDSA-N 450.557 2.991 0 40 JFAB CC1CCC2(CC1)NC(=O)N(NC(=O)COC(=O)c1ccc3[nH]c4c(c3c1)C[C@H](C)CC4)C2=O 21128463 YJYGPVNUAMHVBZ-MRZZREBZSA-N 466.538 2.981 0 40 JFAB Cc1ccccc1CN(C)CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 21919099 HBDGHIUKWINHKL-UHFFFAOYSA-N 451.976 2.740 0 40 JFAB CCOC(=O)C1=C(CN2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)NC(=O)N[C@@H]1c1ccco1 25151975 HHPBXMXYEOAZJF-HSZRJFAPSA-N 495.532 2.817 0 40 JFAB COC(=O)c1ccc(CNC(=O)[C@H](C)N2CCN([C@H](C)c3nc(Cc4ccccc4)no3)CC2)cc1 26636062 FRUMOTIMHXRHQH-VQTJNVASSA-N 491.592 2.831 0 40 JFAB NC(=O)C1CCN(c2nc3ncc4c(c3c(=O)[nH]2)C[C@H](c2cccc(Cl)c2)CC4=O)CC1 30903356 VVWPXLMLDULHMI-AWEZNQCLSA-N 451.914 2.586 0 40 JFAB Cc1nc2c(C(=O)NCCCn3ccnc3)nc(-c3cccs3)cc2n1[C@H]1CCS(=O)(=O)C1 32616024 NNHJNDUEVOIDEL-INIZCTEOSA-N 484.607 2.844 0 40 JFAB CN(Cc1ccccc1)C(=O)CN1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 34858823 XDCCSELFQKGJNP-UHFFFAOYSA-N 455.502 2.670 0 40 JFAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)c1 35104946 GJJZLTGHIAGNDI-UHFFFAOYSA-N 489.575 2.769 0 40 JFAB COc1ccc(N(CC(=O)NCc2ccc(CN3CCCCC3)cc2)S(C)(=O)=O)cc1OC 44873795 HDPJSLDCFAHOGU-UHFFFAOYSA-N 475.611 2.772 0 40 JFAB COC(=O)[C@H](Cc1ccccc1)NC(=O)CCCNC(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1 46086647 ADMZSJPBDNQUHA-QHCPKHFHSA-N 495.620 2.901 0 40 JFAB O=C(CN1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1)Nc1ccc2c(c1)OCCCO2 57281219 ANPVKIZUPSCUSH-UHFFFAOYSA-N 495.967 2.808 0 40 JFAB CCc1ccc([C@H]2NC(=O)NC(CN3CCN(C(=O)OC(C)(C)C)CC3)=C2C(=O)OC)cc1 57415300 KZKKLKFWXGWLFJ-HXUWFJFHSA-N 458.559 2.583 0 40 JFAB CC(C)(C)OC(=O)N1CCC[C@@H]1[C@H]1CCCCN1CC(=O)Nc1ccc(S(N)(=O)=O)cc1 62580421 AKPZRJVBLJKEAG-RTBURBONSA-N 466.604 2.527 0 40 JFAB Cn1nnnc1Sc1ccc(Cl)cc1NC(=O)c1ccc(=O)n(CCOc2ccccc2)n1 62588315 MDWSGXUTQONQCK-UHFFFAOYSA-N 483.941 2.903 0 40 JFAB CCOc1ccc([C@@H]2NC(=O)NC(CN3CCN(c4ccc(C(C)=O)cc4)CC3)=C2C(=O)OC)cc1 67689679 RDGUPBWHINTPDC-VWLOTQADSA-N 492.576 2.891 0 40 JFAB COc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3Cc3nc(-c4ccccc4Cl)no3)C2=O)cc1OC 101271708 JPRHKWCBFXBGKZ-MSOLQXFVSA-N 468.857 2.901 0 40 JFAB O=C(COc1ccccc1/C=C1/SC(=O)N(CC(=O)N2CCOCC2)C1=O)Nc1ccccc1 214673654 IQUUEGYJEAANAJ-XSFVSMFZSA-N 481.530 2.599 0 40 JFAB CCCNS(=O)(=O)c1cc(C(=O)Nc2ccc(CC(=O)N3CCCC3)cc2)ccc1OC 222922621 DBXZWMTVBXLERT-UHFFFAOYSA-N 459.568 2.801 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O 223868735 AEQZUTUWFJQSJW-KRWDZBQOSA-N 491.585 2.738 0 40 JFAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 225467230 GKQLJCDZRFYXPH-INIZCTEOSA-N 467.538 2.673 0 40 JFAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 225654314 LQOXSYYTNFRGQE-OXJNMPFZSA-N 489.569 2.692 0 40 JFAB NS(=O)(=O)c1ccc(NC(=O)CCc2nc(-c3ccc(Br)cc3)no2)cc1 225819882 DAVZDUGOZYJTKX-UHFFFAOYSA-N 451.302 2.718 0 40 JFAB Cc1cc(C(=O)OCC(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)c(C)n1Cc1ccc(S(N)(=O)=O)cc1 230088133 XHUQJZYMGBTIKN-ZDPZECHZSA-N 475.611 2.898 0 40 JFAB COc1cccc(CN(C(=O)CN(c2ccccc2F)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1 260865549 CJAYDNLGLZMGMK-GOSISDBHSA-N 493.601 2.790 0 40 JFAB CCOC(=O)C1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3OC)C2)CC1 408590622 KARLQYNFFOPIJO-MRXNPFEDSA-N 472.991 2.551 0 40 JFAB CN(C)S(=O)(=O)c1ccc(CNC(=O)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 408712955 DFLHZPLYSDSLGH-UHFFFAOYSA-N 463.865 2.864 0 40 JFAB CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccccc4F)c(=O)n32)cc1OCC 408942313 XHWJSCJZXVXBES-YRUATGHUSA-N 482.533 2.955 0 40 JFAB COC(=O)c1cccc(N2C(=O)[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)C2=O)c1 409300283 VRFJLCCHHJDKMG-NHCUHLMSSA-N 473.437 2.798 0 40 JFAB NC(=O)C1CCN(c2ncccc2CNC(=O)c2cccc(NC(=O)c3ccc4nc[nH]c4c3)c2)CC1 519127616 JCSICFDTOQWJFY-UHFFFAOYSA-N 497.559 2.842 0 40 JFAB Cc1cc(C(=O)N[C@@H]2C[C@@H](Oc3cccc(F)c3)[C@H](O)[C@H]2N2CCc3ccccc3C2)no1 585262262 FBPHRPGZASUYCV-AZOUXBGGSA-N 451.498 2.860 0 40 JFAB Cc1ccc(OCC2(O)CCN(Cc3ccc(OCC(=O)N4CCOCC4)cc3)CC2)cc1 585271167 SKYPTLDTKZYTOO-UHFFFAOYSA-N 454.567 2.639 0 40 JFAB O=C1CN(CCCOc2ccc(CN3CCC[C@](O)(COc4ccccc4F)CC3)cc2)C(=O)N1 585272361 ICHKFPCKAHXZCF-AREMUKBSSA-N 485.556 2.942 0 40 JFAB COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)CCCN1C(=O)[C@H]2Cc3ccccc3CN2C1=O 604405174 LTBWQNCDQZZQNE-ISJGIBHGSA-N 496.652 2.895 0 40 JFAB biogenic COCC(=O)N1CCCN(C(C)C)CCN(C(=O)c2noc(C)c2CN(C)C)Cc2ccccc21 643554413 IIHVHQQFZZTACY-UHFFFAOYSA-N 485.629 2.781 0 40 JFAB CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)Cc3cccnc3)CCO2)C1=O 643556863 ONYQDCSDZPNDCO-AREMUKBSSA-N 451.567 2.876 0 40 JFAB COc1cccc(-c2ccc3c(c2)NC(=O)CN2CCN(C(=O)c4nccs4)C[C@@H]2CO3)c1 1772594763 SENQFPTXPZSPIJ-GOSISDBHSA-N 464.547 2.976 0 40 JFAB Cc1ccc(Cn2c(SCC(=O)Nc3ccc(F)cc3)nc3c2c(=O)n(C)c(=O)n3C)cc1 930505 ZGWICENIPJKKHN-UHFFFAOYSA-N 467.526 2.660 0 40 JFAB O=C(c1ccco1)N1C[C@@H]2C[C@H](C1)c1ccc(NS(=O)(=O)Cc3ccccc3)c(=O)n1C2 3841397 ZDANCSYJKJSWNA-ZWKOTPCHSA-N 453.520 2.643 0 40 JFAB biogenic,in-vitro CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)cc3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 6565976 SLKAKHWYWAKSMO-WYWXSHKMSA-N 462.527 2.835 0 40 JFAB CCCCCCSC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O 8665866 QWAPZLBVSLSCGX-MBDNFAEBSA-N 492.587 2.590 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)C(=O)NCCc3c[nH]c4ccccc34)CC2)cc1 9033996 YGNMFWZAGAWQIO-IBGZPJMESA-N 496.633 2.741 0 40 JFAB biogenic CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)Nc3ccnn3Cc3ccccc3)CC2=O)cc1 9365207 SOYZTGDIPLVMEZ-FQEVSTJZSA-N 495.605 2.954 0 40 JFAB CCCN(CC(=O)NN1C(=O)N[C@@](C)(c2ccccc2)C1=O)Cc1nnc(-c2cccs2)o1 9502818 NOTFBSJISMDYNA-QFIPXVFZSA-N 468.539 2.509 0 40 JFAB NS(=O)(=O)c1cccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)c1 9507592 ZEVDVRASWDXRFE-NRFANRHFSA-N 453.520 2.810 0 40 JFAB CCSc1nnc(NC(=O)CSc2nnc(CNC(=O)c3ccc(OC)cc3)n2CC)s1 9611019 HWHCUBNKAIMFPO-UHFFFAOYSA-N 493.640 2.931 0 40 JFAB COc1cc2c(cc1NC(=O)COC(=O)Cn1[nH]c(=O)c3ccccc3c1=O)oc1ccccc12 9985215 CCXWAUYGUKXNAE-UHFFFAOYSA-N 473.441 2.780 0 40 JFAB COc1ccc(-n2c(S[C@@H](C)C(=O)NC(=O)NC3CC3)nc3ccccc3c2=O)cc1OC 10346630 RLBBQNNOKHNTOE-ZDUSSCGKSA-N 468.535 2.872 0 40 JFAB CC(C)N(C(=O)Cn1cc(S(=O)(=O)CC(=O)Nc2ccc(C(N)=O)cc2)c2ccccc21)C(C)C 10460926 BVSSLYHVKYSHCR-UHFFFAOYSA-N 498.605 2.798 0 40 JFAB Cc1ccc(NC(=O)CCC(=O)N2CCC(C(=O)NCc3ccc4c(c3)OCO4)CC2)cc1 12406201 PSTZLXUPIMXSSK-UHFFFAOYSA-N 451.523 2.997 0 40 JFAB CC(=O)N(c1nc(Cn2cnc3c2c(=O)n(C)c(=O)n3C)cs1)c1c(C)cc(C)cc1C 12627621 UUXYEDWMEBZHQO-UHFFFAOYSA-N 452.540 2.548 0 40 JFAB Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)Nc1ccc(S(N)(=O)=O)cc1 12815180 FFBPKGQCUBZWAW-UHFFFAOYSA-N 466.441 2.977 0 40 JFAB C[C@H](CNC(=O)CN1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)c1ccccc1 13056427 WEUAHRODZBLTHK-QGZVFWFLSA-N 469.529 2.932 0 40 JFAB CCS(=O)(=O)N1CCc2cc(C(=O)CN3C(=O)N[C@@](C)(c4cc5ccccc5o4)C3=O)ccc21 13127550 VRPSWIYRJRHMGQ-DEOSSOPVSA-N 481.530 2.795 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCN(CN3C(=O)N[C@@](C)(c4ccc5c(c4)CCC5)C3=O)CC2)cc1 13163405 PDNOKRKYRFYOBR-SANMLTNESA-N 496.633 2.605 0 40 JFAB CCS(=O)(=O)N1CCCc2cc(C(=O)Nc3cc(C(=O)OC)cc(C(=O)OC)c3)ccc21 13610546 SGFBQZUTMMJVKX-UHFFFAOYSA-N 460.508 2.614 0 40 JFAB CC(=O)N[C@@H](CC(=O)N1CCN(CC(=O)Nc2cccc(C)c2C)CC1)c1ccc(C)cc1 17603080 XMSTYVCUYWWXFM-DEOSSOPVSA-N 450.583 2.962 0 40 JFAB CCOc1ccc(OCCNC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)cc1 19615865 DUQBDANSAKMBTR-HDICACEKSA-N 462.568 2.692 0 40 JFAB CCOC(=O)[C@@H]1C(=O)N(CCOC)c2nc3ccccc3n2[C@@H]1c1ccc(O)c(OCC)c1 20802101 OVXJJMOCNKFMHC-LEWJYISDSA-N 453.495 2.902 0 40 JFAB CC1CCC2(CC1)NC(=O)N(NC(=O)COC(=O)c1ccc3[nH]c4c(c3c1)C[C@@H](C)CC4)C2=O 21128465 YJYGPVNUAMHVBZ-MLVGUWOKSA-N 466.538 2.981 0 40 JFAB O=C(CSc1nc(CN2CCOCC2)nc2ccccc12)N1CCN(C(=O)c2cccs2)CC1 22357620 ANXWSNHJAQYDQQ-UHFFFAOYSA-N 497.646 2.600 0 40 JFAB Cc1cc(F)ccc1S(=O)(=O)Nc1ccc(C(=O)N2CCN(C[C@@H]3CCCO3)CC2)cc1 22386272 HMEJHCYMBWSXDO-NRFANRHFSA-N 461.559 2.872 0 40 JFAB CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC[C@@H](c1ccc(F)cc1)N1CCOCC1 23561457 WTERCJGGMLWZPA-ZEQRLZLVSA-N 452.530 2.544 0 40 JFAB Cc1nn(-c2ccccc2)c(C)c1CC(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 23797625 OCKXODKERUDMLA-XMMPIXPASA-N 460.534 2.542 0 40 JFAB Cc1ccc([C@@H](CN2CCOCC2)NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1 23872971 WHBOZRGXAFQOHX-OAQYLSRUSA-N 477.652 2.647 0 40 JFAB CCOC(=O)C1=C(CN2CCCN(C(=O)c3cccc(C)c3)CC2)NC(=O)N[C@H]1c1ccco1 29830830 HWQLWXSMZLQOPF-QFIPXVFZSA-N 466.538 2.607 0 40 JFAB O=C(NCc1ccccc1)[C@H]1CSCN1C(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1 30583556 VFCURSACNGTHQU-HXUWFJFHSA-N 491.610 2.832 0 40 JFAB Cc1cnc2c(S(=O)(=O)N3CCN(C(=O)c4ccc(CN5CCCC5=O)cc4)CC3)cccc2c1 33197755 SFVKDFKSCVVFGH-UHFFFAOYSA-N 492.601 2.812 0 40 JFAB Cc1cc(C(=O)CSc2ccc(S(=O)(=O)N3CCN(C)CC3)cn2)c(C)n1C[C@H]1CCCO1 36451020 JIUBDZBMEDOLAB-LJQANCHMSA-N 492.667 2.590 0 40 JFAB COc1cccc(Cn2nnc3c(=O)n(Cc4nc(-c5ccc(SC)cc5)no4)cnc32)c1 44166571 LRZWKRHQZZZPCF-UHFFFAOYSA-N 461.507 2.865 0 40 JFAB Cc1ccc(N2CCN(C(=O)CN3N=C(c4nc(-c5ccccc5)no4)CCC3=O)CC2)cc1 72329680 WXJORZAPBNYMRF-UHFFFAOYSA-N 458.522 2.720 0 40 JFAB COc1ccc(/C=C/c2nc3s/c(=C/c4cc(OC)c(OC)c(OC)c4)c(=O)n3n2)cc1 95959950 RZGJSOCXMJGUDX-CIOYMBLNSA-N 451.504 2.904 0 40 JFAB COc1ccc([C@@H]2Cn3nnc(C(=O)N4CCN(C(=O)c5sccc5C)CC4)c3CO2)cc1 97943560 XXHHALPBFUXNJO-IBGZPJMESA-N 467.551 2.526 0 40 JFAB O=C(NC1CCCCC1)[C@H]1N(Cc2cccnc2)C(=O)[C@H]2[C@@H](C(=O)NC3CCCCC3)[C@H]3C=C[C@@]21O3 100430914 JXWVVJYVOKKCLC-STSWTCBMSA-N 492.620 2.630 0 40 JFAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)cc(C)c4c3)cc2)n1 218819753 MZYSPCZBZOWOJH-UHFFFAOYSA-N 499.574 2.845 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O 222483625 WEIOXSFUDCCQBB-IBGZPJMESA-N 475.611 2.713 0 40 JFAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 222897029 OUQASFYUGYWNGP-MRXNPFEDSA-N 489.569 2.692 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O 223234590 YJULWNHBQXRRGC-JOCHJYFZSA-N 493.601 2.934 0 40 JFAB Cc1cccc(CN2CCC(C(=O)NCCOc3ccc(S(=O)(=O)N(C)C)cc3)CC2)c1 224247203 BCEBXVDLSOSTTQ-UHFFFAOYSA-N 459.612 2.653 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)Nc1nnc(SC(C)C)s1 225108909 TZXKCIVNKZOWIA-UHFFFAOYSA-N 455.631 2.535 0 40 JFAB O=C(Nc1ccccc1)[C@H]1[C@@H]2C(=O)N(Cc3cccnc3)[C@H](C(=O)NC3CCCCC3)[C@@]23C=C[C@H]1O3 245229581 BHXYDEVEZPKUAB-ZTCQUFLUSA-N 486.572 2.820 0 40 JFAB COc1ccc([C@H]2CN(C(=O)C(C)(C)NC(=O)Cc3ccccc3F)CCN2C(C)=O)cc1 257284429 PCRMSFLRZCLCMH-JOCHJYFZSA-N 455.530 2.704 0 40 JFAB CCc1ccccc1NC(=O)COc1ccc(N2C[C@@H](C(=O)NCCCOC)CC2=O)cc1 408615583 QWUOHZNQOQUEGQ-IBGZPJMESA-N 453.539 2.772 0 40 JFAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/[C@@H]3C(=O)NC(=S)N(c4ccccc4)C3=O)S2)cc1 408785562 HLHMETISXFDLDJ-UJMFKKDNSA-N 452.561 2.756 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3cccc(C(=O)O)c3)c(=O)n2[C@@H]1c1cccs1 408865243 CBPYLKXFAKRRMN-MUMAZLPKSA-N 469.544 2.579 0 40 JFAB COc1cc(C(=O)O)c(NS(=O)(=O)c2cc(C(=O)O)cc3c2CCC3)cc1OC(F)F 511238181 CVKFFBVVUYVTQZ-UHFFFAOYSA-N 457.407 2.983 0 40 JFAB CSCC[C@@H](NC(=O)CC1(c2oc(C)cc(=O)c2O)CCOCC1)c1nnc2ccccn12 1547138291 GCHXHYPHNPEILJ-MRXNPFEDSA-N 472.567 2.745 0 40 JFAB biogenic COc1ccc(S(=O)(=O)N(Cc2cc3cc(C)c(C)cc3[nH]c2=O)C[C@@H]2COCCO2)cc1 1335236 KWSNNNCRWNJJFN-OAQYLSRUSA-N 472.563 2.760 0 40 JFAB CC(C)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(-n4cnnn4)cc3)C2)cc1 1365437 MZLNIOJZLXRMDV-SFHVURJKSA-N 454.556 2.825 0 40 JFAB CCOC(=O)c1c(NC(=O)CSc2nc3nc(C)cc(C)n3n2)sc(C(=O)N(C)C)c1C 3395838 XQFPGUWPRMPFNG-UHFFFAOYSA-N 476.584 2.720 0 40 JFAB Nn1c(Cc2ccccc2F)nnc1SCc1cc(=O)n2cc(Br)ccc2n1 3519724 DOTYCBZEWAVRQD-UHFFFAOYSA-N 461.320 2.785 0 40 JFAB CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1 4295988 ACRQEVCUBADABH-UHFFFAOYSA-N 461.569 2.564 0 40 JFAB COc1cc([C@@H]2OC(=O)[C@@H]3[C@@H]2C(=O)O[C@H]3c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC 5808585 CXVHFGPMGPBZMK-YRPNKDGESA-N 474.462 2.867 0 40 JFAB CCOC(=O)C1=C(CSc2ncnc3c2cnn3-c2ccc(F)cc2)NC(=O)N[C@H]1CC 8718572 MTYGSTHQYWQJNA-HNNXBMFYSA-N 456.503 2.955 0 40 JFAB CCOC(=O)c1sc2nc(CSCC(=O)OCc3ccc(C(=O)OC)o3)[nH]c(=O)c2c1C 8763076 ROCDSTISGVINIB-UHFFFAOYSA-N 480.520 2.826 0 40 JFAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)CNC(=O)c2ccc3c(c2)OCO3)ccc1C 8778974 IEMIUORUOVFFNF-UHFFFAOYSA-N 497.529 2.902 0 40 JFAB Cc1ccc(NC(=O)COC(=O)c2ccc(OC(C)C)cc2)cc1S(=O)(=O)N1CCOCC1 9539538 HQDAOYULWGETRN-UHFFFAOYSA-N 476.551 2.599 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)OCc3nnc(-c4ccccc4)o3)c2)C[C@@H](C)O1 9562574 RAFAGDIULAWRSR-IYBDPMFKSA-N 457.508 2.892 0 40 JFAB COc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)NCc4ccc(F)cc4)nn23)cc1 9578620 QBWBDMKQNCJNSG-UHFFFAOYSA-N 494.552 2.653 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)c1nc2nc(C)cc(C)n2n1 9712367 JJHWRZKFXJEDSF-UHFFFAOYSA-N 458.544 2.567 0 40 JFAB Cn1c(C[C@@H]2CCS(=O)(=O)C2)nnc1SCC(=O)N[C@H](c1ccc(F)cc1)c1cccs1 9862154 FHEQFOILJRTXMX-VBKZILBWSA-N 494.639 2.991 0 40 JFAB COC(=O)C1=C(C(=O)c2ccc(Cl)cc2)[C@H](c2cc(OC)ccc2OC)n2nnnc2N1 10231956 VBPNUVHZBJSOME-SFHVURJKSA-N 455.858 2.669 0 40 JFAB Cc1ccc(C(C)C)c(OC[C@@H](O)Cn2c(N3CCC(C)CC3)nc3c2c(=O)n(C)c(=O)n3C)c1 10386119 NFCOGSGUYBPJIW-IBGZPJMESA-N 483.613 2.542 0 40 JFAB C[C@H]1CCc2sc(C(=O)OCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2C1 10437326 NPKZFRYCBQBYFZ-HNNXBMFYSA-N 478.592 2.689 0 40 JFAB COc1ccc(-c2noc(CCCCCNC(=O)Cc3csc(NS(C)(=O)=O)n3)n2)cc1 12631135 IEOZSHYDXZMMFZ-UHFFFAOYSA-N 479.584 2.645 0 40 JFAB CC(C)(C)C(=O)COC(=O)c1ccccc1SCC(=O)N1C[C@H](C(N)=O)Oc2ccccc21 12797422 VREZDHJSZOZUBF-GOSISDBHSA-N 470.547 2.830 0 40 JFAB O=C([C@H]1COc2ccc(Cl)cc2C1)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 13006717 AXZUAQIVHPURQK-CQSZACIVSA-N 456.898 2.702 0 40 JFAB COc1ccc(S(=O)(=O)N[C@@H](CCC(N)=O)C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1 13137971 OWWFIVUCFHXKJJ-QHCPKHFHSA-N 497.573 2.825 0 40 JFAB CS(=O)(=O)N(CCCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cccc(Cl)c1 13856257 PBOCUGIICOKFBD-UHFFFAOYSA-N 494.013 2.959 0 40 JFAB COc1ccc(NC(=O)CN(C)C(=O)c2ccc(Cl)c(S(=O)(=O)NC[C@@H]3CCCO3)c2)cc1 14022967 YJMUTRPYLMRRLZ-SFHVURJKSA-N 495.985 2.517 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@@H](C)Oc1cccc(Cl)c1 14374019 IZSLNOYNMHAJKC-CQSZACIVSA-N 454.932 2.776 0 40 JFAB O=C(N[C@H]1CCS(=O)(=O)C1)c1cccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1 15372356 HWNICDWRJXRUKT-ZDUSSCGKSA-N 463.364 2.711 0 40 JFAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)CCNC(=O)CCC(=O)c1cccs1 16046804 NGNXGAOEGGFFTI-UHFFFAOYSA-N 462.524 2.765 0 40 JFAB C[C@@H]1CCCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2nc3ccccc3o2)C1 17440287 ZTMTWLOBJBSHOC-CQSZACIVSA-N 454.556 2.604 0 40 JFAB O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(Cl)cc3)N2C(=O)CN1CCN1CCOCC1 20411212 ZGIVGFSMVFHYEC-RDGATRHJSA-N 478.980 2.838 0 40 JFAB biogenic CCN1CCN(c2nc3ncn(CC(=O)Nc4ccc(Br)cc4F)c(=O)c3s2)CC1 21886422 AAHUULAYIDSKCI-UHFFFAOYSA-N 495.378 2.535 0 40 JFAB O=C1CCCN1c1ccc(S(=O)(=O)N2CCN(Cc3nc4ccccc4s3)CC2)cc1 23955708 HHTTYRYLBYIFOC-UHFFFAOYSA-N 456.593 2.930 0 40 JFAB CN(C)[C@@H](CNC(=O)CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1cccs1 27678450 LQMIWVNQVYXZHY-HNNXBMFYSA-N 465.519 2.734 0 40 JFAB CC(C)NC(=O)NCc1ccc(C(=O)OCC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)cc1 29503316 JORRCIVOMLOQOT-UHFFFAOYSA-N 480.565 2.928 0 40 JFAB Cc1cc(C)c(S(=O)(=O)NCCC(=O)Nc2nc(CN3C[C@H](C)O[C@@H](C)C3)cs2)c(C)c1 32889402 DDIKAOPUELHYOX-ROUUACIJSA-N 480.656 2.985 0 40 JFAB O=C(Cn1c(O)nc2c(-c3ccc(F)cc3)c[nH]c2c1=O)N1CCN(Cc2ccccc2)CC1 33038049 WXPOHKXNWYPBNZ-UHFFFAOYSA-N 461.497 2.581 0 40 JFAB O=C(COC(=O)c1cc(=O)c2ccccc2o1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 33905578 PXHONUNTHQHIJJ-UHFFFAOYSA-N 470.503 2.763 0 40 JFAB CC1(C)O[C@H]2[C@H](COC(=O)c3ccccc3)O[C@H](n3ccc(NC(=O)c4ccccc4)nc3=O)[C@@H]2O1 35805246 TZLDOHYHINLXCG-DXKRWKNPSA-N 491.500 2.770 0 40 JFAB CC(=O)N[C@H]1[C@@H](OC(=N)C(Cl)(Cl)Cl)O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H]1OC(C)=O 44699347 BITIXZADLMPSAR-RGGMIXCSSA-N 495.743 2.626 0 40 JFAB in-vitro CC(=O)c1ccc(N2CCN(CC(=O)Nc3ccc(Cl)c(S(=O)(=O)N(C)C)c3)CC2)cc1 62647234 ANDIWVXLIDYZFV-UHFFFAOYSA-N 479.002 2.554 0 40 JFAB CCCn1cc(C(=O)N(CC)CC)c(S(=O)(=O)N2CCN(c3ccccc3OCC)CC2)n1 67337005 GXTWYBQJBHGPLK-UHFFFAOYSA-N 477.631 2.685 0 40 JFAB CCCn1cc(C(=O)N2CCCCC2)c(S(=O)(=O)N2CCN(c3ccccc3OCC)CC2)n1 67337025 KKUMGJBXECNKCH-UHFFFAOYSA-N 489.642 2.829 0 40 JFAB CCc1cccc(CC)c1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2cc(OC)cc(OC)c2)C1 138772723 WHYGCKGJGSQYHD-IBGZPJMESA-N 497.548 2.504 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 222556373 MNDXMQQZSDYMGO-QGZVFWFLSA-N 466.003 2.886 0 40 JFAB COc1cccc(OC)c1CNC(=O)COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1 222634193 YGCTXXVHBNCECV-UHFFFAOYSA-N 484.574 2.920 0 40 JFAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 222896968 OUQASFYUGYWNGP-INIZCTEOSA-N 489.569 2.692 0 40 JFAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 223086145 MXZXVJZXLXOTNY-LJQANCHMSA-N 485.606 2.863 0 40 JFAB COc1cc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc(OC)c1OC 224357379 FWQOTGSNMMOAMW-UHFFFAOYSA-N 478.567 2.696 0 40 JFAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 224987210 OODZGRRMAZBWIV-ZWKOTPCHSA-N 463.575 2.924 0 40 JFAB COC(=O)[C@@H]1CN(C(=O)c2cc3cc(N(C)S(C)(=O)=O)ccc3s2)c2ccccc2O1 225851264 MYGDALMIZMLQSK-KRWDZBQOSA-N 460.533 2.878 0 40 JFAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CN(Cc2cccs2)C[C@H]2CCCO2)C1=O 245237719 SRGMTCJVDYDIQU-JPYJTQIMSA-N 456.568 2.618 0 40 JFAB COC(=O)[C@H](C)[C@H]1c2cc(Br)cc(Br)c2OC(=O)[C@H]1C(=O)OC 253608917 WTTLFVLYQYOQPQ-LIEZGIJOSA-N 450.079 2.813 0 40 JFAB Nc1ncc(-c2cccc(C(F)(F)F)c2)c([C@@H]2CCCCN2C(=O)CCN2C(=O)COCC2=O)n1 257255373 KHEKFHRMYNXAMI-KRWDZBQOSA-N 491.470 2.574 0 40 JFAB COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2C)cc1OC 408528892 HKTJOAWBABOLRQ-UHFFFAOYSA-N 462.568 2.534 0 40 JFAB CCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3ccccc3)CC2)c(Cl)c1 408559278 WJEBTAWELFKCML-UHFFFAOYSA-N 451.976 2.756 0 40 JFAB O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2Cl)C1)Nc1ccccc1 408653086 HUWOPBBUHRBKMD-LBPRGKRZSA-N 450.278 2.669 0 40 JFAB CCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)cc2)cc1 408657196 GRTQUUVPEBAGQC-PTRHGPIFSA-N 488.496 2.970 0 40 JFAB O=C(NC1CC2(CCN(Cc3ccc(OCC(F)F)cc3)CC2)C1)[C@@H]1CCCS1(=O)=O 585102993 KKSIQDKFKRIJHH-IBGZPJMESA-N 456.555 2.769 0 40 JFAB Cc1ccc2c(c1)C(=O)N([C@@H](C)C(=O)N1CCC(C(=O)c3ccc4c(c3)NC(=O)[C@H](C)O4)CC1)C2=O 589511815 SNXLCKYDOZZNCJ-HOTGVXAUSA-N 489.528 2.820 0 40 JFAB CSCC[C@@H](NC(=O)CC1(c2oc(C)cc(=O)c2O)CCOCC1)c1nc(C2CC2)no1 1547139158 JQYMZIZVDOUCPA-OAHLLOKOSA-N 463.556 2.963 0 40 JFAB biogenic Cc1cccc(C)c1NC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(F)cc1 1222955 ATVSAFQXSHXEED-UHFFFAOYSA-N 481.553 2.969 0 40 JFAB CO[C@H]1OC[C@H](NC(=O)CNC(=O)CCCCCCCCCCCCC(C)C)[C@@H](O)[C@H]1O 5492876 HDWFQKCUDHLFAA-QVGHQYEOSA-N 458.640 2.649 0 40 JFAB COC(=O)[C@H]1[C@@H](OC(C)=O)[C@H]2O[C@]23[C@@H]2CC[C@]4(O)C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]2CC[C@]13C 8382407 KVLXHBCFRJQGBL-DXKXFXAFSA-N 464.555 2.538 0 40 JFAB biogenic,in-vitro COc1ccccc1CNC(=O)C(=O)NC[C@H](c1cccs1)S(=O)(=O)c1ccccc1 8601272 JOONKIROGBHYPU-HXUWFJFHSA-N 458.561 2.704 0 40 JFAB Cc1noc(C)c1COc1ccc(CC(=O)OCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1 8879006 HITADJIUHKPDDQ-UHFFFAOYSA-N 450.451 2.764 0 40 JFAB COc1ccc(NC(=O)Cc2nnc(SCC(=O)N3CCc4ccccc4C3)n2C)cc1 9263637 NFJVKFHNHKAETO-UHFFFAOYSA-N 451.552 2.682 0 40 JFAB O=S(=O)(Nc1cc(Cl)ccc1N1CCOCC1)c1ccc(S(=O)(=O)N2CCCC2)cc1 9336542 CHZLDZGWVNDMIC-UHFFFAOYSA-N 486.015 2.762 0 40 JFAB CCCn1c(N)c(N(CCOC)C(=O)c2cc3c(s2)-c2ccc(OC)cc2CC3)c(=O)[nH]c1=O 9493253 PKJZDQFAOJUUSV-UHFFFAOYSA-N 484.578 2.658 0 40 JFAB C[C@H](Sc1nnc(COc2ccccc2Cl)n1C1CC1)C(=O)N[C@H]1CCS(=O)(=O)C1 9606609 ASXWFZZAKWLUFX-STQMWFEESA-N 471.004 2.629 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1cccc2ccccc12 9613144 JIJFFCGUMDZQET-UHFFFAOYSA-N 468.531 2.965 0 40 JFAB O=C(CSc1nnnn1C[C@@H]1CCCO1)Nc1nc2ccc(Br)cc2s1 9666718 NOJCAOXMRLYIQD-JTQLQIEISA-N 455.363 2.955 0 40 JFAB COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)NCCc3cccc(Cl)c3)CC2)c1 9868216 WAZZZCVMFWWYFX-UHFFFAOYSA-N 467.975 2.616 0 40 JFAB COc1ccc(Br)cc1S(=O)(=O)Nc1cccc(S(=O)(=O)NC2CC2)c1 10518396 WALBJMJZYSAPHW-UHFFFAOYSA-N 461.359 2.699 0 40 JFAB COC(=O)[C@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3cc(Cl)cc(Cl)c3O)c(=O)n12 12371932 LFMORCUBRZHHQC-CAZIFFOJSA-N 491.352 2.871 0 40 JFAB CCc1cccc(CC)c1NC(=O)Cn1c(=O)c2c(ncn2CCOC)n(Cc2ccccc2)c1=O 12519975 BFGSTRJMCFJFHH-UHFFFAOYSA-N 489.576 2.818 0 40 JFAB O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)[C@@H]1CCCN1S(=O)(=O)c1ccccc1F 12548881 IZBSRSLPILHECV-FQEVSTJZSA-N 495.598 2.792 0 40 JFAB O=C(c1cccc(-n2cnnn2)c1)N1CCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1 12686093 DRBCZYXUEFFMGO-UHFFFAOYSA-N 480.594 2.857 0 40 JFAB CCOc1ccc(NC(=O)CNC(=O)Cc2ccccc2)cc1S(=O)(=O)N1CCCCC1 12700538 ZOHRMCCRKLPTFY-UHFFFAOYSA-N 459.568 2.557 0 40 JFAB CSCC[C@H](NS(=O)(=O)c1ccccc1)C(=O)OCc1cc(=O)oc2cc(O)ccc12 12870627 KWNXCRRYOMSACG-SFHVURJKSA-N 463.533 2.642 0 40 JFAB CCCCn1c(N)c(N(CC(C)C)C(=O)C2CCN(C(=O)c3ccccc3C)CC2)c(=O)[nH]c1=O 12905181 PMPREHCGHJMBPN-UHFFFAOYSA-N 483.613 2.769 0 40 JFAB O=C(CSc1nnc(N2CCOCC2)n1Cc1ccccc1)Nc1ccccc1C(=O)NC1CC1 13115427 BDDXCWSBKJGLSF-UHFFFAOYSA-N 492.605 2.786 0 40 JFAB COc1ccccc1N1CCN([C@H](c2ccc(F)cc2)c2nnnn2C[C@@H]2CCCO2)CC1 13504383 WSKDNJLBIMJHDQ-NZQKXSOJSA-N 452.534 2.911 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(c3ccccc3OC)CC2)cc1C(=O)N1CCCCC1 13568850 PZZHIFXIXBHQKA-UHFFFAOYSA-N 473.595 2.841 0 40 JFAB COc1ccc(C(=O)NCCc2nnc(SCC(=O)Nc3ccc(F)cc3F)n2C)cc1 13955896 FURRXZWALSYWTL-UHFFFAOYSA-N 461.494 2.805 0 40 JFAB COc1ccc(CC(=O)N2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1 14111371 VXWPPEWPMGAOHT-UHFFFAOYSA-N 451.445 2.919 0 40 JFAB CS(=O)(=O)N(CCCC(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1)c1ccc(F)cc1 14400461 ZJSJRRUHZHROBX-LJQANCHMSA-N 477.558 2.919 0 40 JFAB O=C(O)COc1ccccc1/C=C1/SC(=O)N(CC(=O)N2CCc3ccccc3C2)C1=O 15008857 MCIRYEBTTZQEOV-YBFXNURJSA-N 452.488 2.771 0 40 JFAB CC1(C)C(=O)Nc2ccccc2N1C(=O)CSc1nnc(COc2ccc(F)cc2)n1N 16371301 VULSRAJYAAMKMK-UHFFFAOYSA-N 456.503 2.566 0 40 JFAB O=C(NCCCCCCNC(=O)NC[C@H]1COc2ccccc2O1)NC[C@H]1COc2ccccc2O1 16524974 WPNLZBOXMJJXLF-PMACEKPBSA-N 498.580 2.825 0 40 JFAB C[C@H](OC(=O)c1cccc(S(=O)(=O)N2CCCC[C@@H]2C)c1)C(=O)N1CC(=O)Nc2ccccc21 16982438 UNPGIFSMTZIOLB-IRXDYDNUSA-N 485.562 2.780 0 40 JFAB O=C(NCCc1ccccc1)C(=O)NC[C@H](c1ccco1)S(=O)(=O)c1ccc(Cl)cc1 17178878 IEIALTBFYQXHNH-HXUWFJFHSA-N 460.939 2.923 0 40 JFAB O=C(NCc1ccccc1CS(=O)(=O)N1CCOCC1)c1ccc(Br)cc1 17591220 JIMQWCYBAAWFBQ-UHFFFAOYSA-N 453.358 2.541 0 40 JFAB CCOc1ccc([C@@H](C)NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1OCC 17969917 QTXCHXGOMAELKB-QGZVFWFLSA-N 462.568 2.996 0 40 JFAB COc1ccc(CCN2C(=O)C[C@@H](N3CCN(c4cccc(Cl)c4)CC3)C2=O)cc1OC 18190631 NCVLFUOKMHPEJS-HXUWFJFHSA-N 457.958 2.849 0 40 JFAB CCCn1c(SCC(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)nc2cc(Cl)ccc21 22744880 GODVWIIHQSRSLV-MRXNPFEDSA-N 471.048 2.523 0 40 JFAB COc1ccc(S(=O)(=O)NC[C@@H](c2cccnc2)N2CCN(Cc3ccccc3)CC2)cc1 22784502 JOJZDVLGOJWEHZ-VWLOTQADSA-N 466.607 2.928 0 40 JFAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)COC(=O)c1ccccc1SCC(=O)N(C)C 23328959 MRSGRVGROMVFTI-OAHLLOKOSA-N 455.536 2.788 0 40 JFAB CN(Cc1ccc(OC(F)F)cc1)C(=O)CN1C(=O)N[C@@](C)(c2cc(F)ccc2F)C1=O 23845054 SJZRBWRUYGCZIG-NRFANRHFSA-N 453.392 2.992 0 40 JFAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)Nc1c(C)cccc1CC 25702436 QDNVXMOJMZBOGF-UHFFFAOYSA-N 472.538 2.933 0 40 JFAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1)c1cccc(Cl)c1 26411388 JWCLUASZXARHPB-KRWDZBQOSA-N 465.959 2.654 0 40 JFAB CCOc1ccc(Oc2ccc(NC(=O)Cn3c(=O)c(N4CCCCC4)c(N)n(C)c3=O)cc2)cc1 32810220 TZOVZONVPDBSDZ-UHFFFAOYSA-N 493.564 2.949 0 40 JFAB O=C(CCNS(=O)(=O)c1cccc(Cl)c1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 32819162 RXDUTMNAGHNXIW-UHFFFAOYSA-N 462.959 2.515 0 40 JFAB CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5ccc(C)cc54)[C@@H]3C2=O)cc1 35780334 WUDDWQYMJXMPJB-KKPNIWNPSA-N 459.502 2.603 0 40 JFAB biogenic COC(=O)c1cccc(NC(=O)[C@@H]2CCN(S(C)(=O)=O)c3cc(Cl)ccc3O2)c1C 38858259 OTMROTUHZQTMCD-SFHVURJKSA-N 452.916 2.991 0 40 JFAB Cc1ccc(C)c(N(CC(=O)NCc2ccc(CN3CCCC3)cc2)S(=O)(=O)N(C)C)c1 44872292 AAHXCJOYXZQQKZ-UHFFFAOYSA-N 458.628 2.828 0 40 JFAB C[C@H](CCc1ccccc1)NC(=O)Cn1nc(N2CCN(Cc3ccccc3)CC2)ccc1=O 44892542 SIRIWADAKGECOQ-JOCHJYFZSA-N 459.594 2.703 0 40 JFAB Cc1c(Nc2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)c(=O)n(-c2ccccc2)n1C 48149661 OCXSOSKEZFPAMP-UHFFFAOYSA-N 462.959 2.902 0 40 JFAB CN(C(=O)c1cn(C)nc1S(=O)(=O)N1CCN(c2ccccc2Cl)CC1)C1CCCCC1 67337106 JMGFITRVSGYVBB-UHFFFAOYSA-N 480.034 2.989 0 40 JFAB COc1ccc([C@@H]2Nc3c(C(N)=O)cnn3[C@@](C)(O)[C@@H]2C(=O)Nc2ccc(C)cc2C)cc1OC 72332746 CNTOCFSPUUJOIK-WATLYSKOSA-N 479.537 2.703 0 40 JFAB COc1ccc(CCNC(=O)CCc2c(C)[nH]c3c4c(F)cccc4nn3c2=O)cc1OC 96223461 MUMGQESWVQBFOD-UHFFFAOYSA-N 452.486 2.932 0 40 JFAB CCCC[C@@H](C(=O)OCC(=O)Nc1ccc(F)cc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C1=O 100399355 RFXGNCVBAWVNHX-DCERHLTCSA-N 454.498 2.919 0 40 JFAB CCOC(=O)c1s/c(=N\C(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)n(C)c1C 100861045 UFFQTFCYWFCURD-DQRAZIAOSA-N 465.597 2.733 0 40 JFAB COC(=O)C1CCN(C(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)CC1 216490244 OUROZFRJMJAUFF-UHFFFAOYSA-N 477.410 2.947 0 40 JFAB O=C(NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)C1(c2ccccc2)CCOCC1 224345671 BQEHWGCYCBACPC-UHFFFAOYSA-N 458.580 2.715 0 40 JFAB CCOc1ccc(-c2noc(CN(C)C(=O)[C@H](c3ccccc3)N(C)S(C)(=O)=O)n2)cc1 225870089 CEZPISJUFBBKLG-FQEVSTJZSA-N 458.540 2.726 0 40 JFAB Cc1ccc(N(Cc2ccc(C(=O)NCCCN3CCOCC3)cc2)S(C)(=O)=O)cc1C 408613742 XSYYCKGWTKAOMS-UHFFFAOYSA-N 459.612 2.722 0 40 JFAB CC(=O)c1cccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)cc2)c1 408659911 KHOFWJIMODJHTM-PTRHGPIFSA-N 458.470 2.996 0 40 JFAB CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(C)o4)c(=O)n32)cc1OCC 408932439 CDAURULFXFNRCX-OCBOALCKSA-N 468.531 2.717 0 40 JFAB CN(Cc1ccccc1NC(=O)NC[C@@H]1CC[C@H](C(N)=O)O1)C(=O)c1cc2ccccc2o1 1669100342 MZCRINVCZQHRIJ-FXAWDEMLSA-N 450.495 2.859 0 40 JFAB Cc1cc(C)n(CCOc2ccc(CN(C)C[C@@]3(O)CCN(c4cc(N(C)C)ncn4)C3)cc2)n1 2037921683 MGJYNJRJVDJQFT-SANMLTNESA-N 479.629 2.508 0 40 JFAB COC(=O)c1c(NC(=O)COC(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)sc2c1CC[C@@H](C)C2 941725 IIEPLCCXKDHJPS-OLZOCXBDSA-N 484.530 2.826 0 40 JFAB COCCn1c(SCC(=O)N2CCN(c3ccccc3OC)CC2)nnc1-c1ccco1 6136233 AFGRJEBSDDBZQL-UHFFFAOYSA-N 457.556 2.634 0 40 JFAB COc1ccc(CNC(=O)C(=O)NC[C@@H](c2ccco2)S(=O)(=O)c2ccc(C)cc2)cc1 8601291 JZQYSTZWVXDTIK-NRFANRHFSA-N 456.520 2.544 0 40 JFAB COc1ccccc1N1CCN2c3cc(Cl)ccc3CC3(C(=O)N(C)C(=O)N(C)C3=O)[C@@H]2C1 8773680 SGQDEPGMQGHRPL-FQEVSTJZSA-N 468.941 2.637 0 40 JFAB O=C(NCCc1cc(Cl)c2c(c1)OCCO2)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 8983639 OFUYIPHLAYCAHK-GOSISDBHSA-N 468.934 2.762 0 40 JFAB COc1ccc(CNC(=O)/C=C/c2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2Cl)cc1OC 9223762 IEMBHHVPUQDSNC-KEDPEKRHSA-N 453.948 2.551 0 40 JFAB O=C(COc1ccc2c(=O)c(Oc3ccc(Cl)cc3)coc2c1)N[C@H]1CCS(=O)(=O)C1 9336552 KNSRQZNCSBZWFH-AWEZNQCLSA-N 463.895 2.921 0 40 JFAB CN(C(=O)CSc1nnc(-c2ccc(F)cc2)n1Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 9544558 OAGSDFPTDLROSB-IBGZPJMESA-N 474.583 2.870 0 40 JFAB O=C(N[C@@H](Cc1ccccc1)C(=O)OCn1nnc2ccccc2c1=O)OCc1ccccc1 9579993 KHJFXSBSONZKPV-QFIPXVFZSA-N 458.474 2.830 0 40 JFAB C[C@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N1C(=O)N[C@]2(CCCc3sccc32)C1=O 9639214 SZWCPIPTQCONTC-CMJOXMDJSA-N 454.552 2.695 0 40 JFAB Cc1cc(C)c(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)NCc2ccco2)c(C)c1 9746163 AHLFQHWTWAELLS-LJQANCHMSA-N 461.584 2.571 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)NCc2ccccc2)c1 9748845 GQBFVJLQXZSJMY-OAQYLSRUSA-N 457.596 2.669 0 40 JFAB Cn1c(CCC(N)=O)nnc1SCC(=O)N1N=C(c2cccs2)C[C@H]1c1cccs1 9875242 SZULCVZMNPFLLW-ZDUSSCGKSA-N 460.610 2.826 0 40 JFAB COc1cccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)c1 9910145 CXPVCPVCUMUJIO-UHFFFAOYSA-N 459.568 2.971 0 40 JFAB CC(=O)Oc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC(C)C)cc1 9912525 UMHXNJJZBOWMPW-UHFFFAOYSA-N 462.524 2.672 0 40 JFAB NC(=O)[C@H]1CN(C(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c2ccccc2O1 9951967 OZMJORUIVBNZKA-HSZRJFAPSA-N 479.558 2.520 0 40 JFAB C[C@@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)Nc3ccc(N4CCCCC4)cc3)cc2)C1=O 11858242 AKWFWYCXTULMDC-MRXNPFEDSA-N 463.581 2.790 0 40 JFAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CCC(=O)N2CCC[C@@H](C(N)=O)C2)cc1 12688580 LUBINAZWJPRKII-OFNKIYASSA-N 462.550 2.877 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCN(CCS(=O)(=O)c3cc(C)ccc3C)CC2)cc1 12785145 CRJFFBNQMNTOHM-UHFFFAOYSA-N 450.626 2.782 0 40 JFAB Cc1ccc(NC(=O)N(CCN2CCOCC2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1 13511733 YXQFAOGKUZZIJN-UHFFFAOYSA-N 464.522 2.932 0 40 JFAB CC[C@H](C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)N(c1ccc(C)cc1)S(C)(=O)=O 13713500 BWFVYYJUTGQEAG-OAQYLSRUSA-N 473.595 2.613 0 40 JFAB Cc1c(NC2=NN=C(c3c[nH]c(C(=O)N4CCCC4)c3)CS2)c(=O)n(-c2ccccc2)n1C 14171379 ZJMAGZWQPMGPQH-UHFFFAOYSA-N 463.567 2.968 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3ccc(S(C)(=O)=O)cc3)CC2)cc1 15198246 DVEZCGXIDALQJA-QGZVFWFLSA-N 464.609 2.677 0 40 JFAB O=C(O)CC[C@@H]1N[C@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]12 16010349 JMTBODRVADDHBD-XITLKHQFSA-N 488.327 2.779 0 40 JFAB O=C(Nc1nnc(-c2ccccc2)o1)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 19077214 NHDXPVRGWWDZHZ-UHFFFAOYSA-N 470.536 2.781 0 40 JFAB O=S(=O)(Cc1ccc(Br)cc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 20456305 BZJTWMNXJYDRPW-UHFFFAOYSA-N 483.369 2.982 0 40 JFAB COc1ccc(CN2CCN(C(=O)Cc3ccc(S(=O)(=O)N4CCCCC4)s3)CC2)cc1 24306862 OUFZCAAUJQMUNI-UHFFFAOYSA-N 477.652 2.818 0 40 JFAB C[C@@H](OC(=O)C1=NN(c2ccc(F)cc2)[C@@H](C(N)=O)C1)C(=O)Nc1nc(-c2ccccc2)cs1 25054367 AHDAGVNNTHCBNO-BFUOFWGJSA-N 481.509 2.940 0 40 JFAB O=C(NCCCN1CCOCC1)c1ccccc1NS(=O)(=O)c1ccc(Br)cc1 25330027 OQHYFRIDJRWPRH-UHFFFAOYSA-N 482.400 2.702 0 40 JFAB C[C@H](OC(=O)c1ccc2cn[nH]c2c1)C(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1 32901748 WDFYHTBJVWFQMB-NSHDSACASA-N 450.904 2.651 0 40 JFAB O=C(Nc1nccs1)C1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)CC1 40146960 HNWKLRLWDQLSHK-MRXNPFEDSA-N 480.587 2.560 0 40 JFAB COCc1nn2c(nnc3c(=O)n(NC(=O)c4ccc(OC)cc4)ccc32)c1-c1ccc(F)cc1 40392260 CNXHFSWXRGJMHG-UHFFFAOYSA-N 474.452 2.784 0 40 JFAB C[C@@H](CCc1ccccc1)NC(=O)Cn1nc(N2CCN(Cc3ccccc3)CC2)ccc1=O 44892539 SIRIWADAKGECOQ-QFIPXVFZSA-N 459.594 2.703 0 40 JFAB CC(C)NC(=O)C(=O)N1CCN(C(=O)Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)CC1 48356344 STNMNNGFKAJNQQ-UHFFFAOYSA-N 493.995 2.931 0 40 JFAB CC(=O)[C@H](C)n1c(CN(Cc2ccccc2)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C 56918680 GNRVUESRGPBTOH-SFHVURJKSA-N 459.550 2.786 0 40 JFAB COc1cccc(CC(=O)N2CC[C@]3(C2)c2ccccc2S(=O)(=O)N3Cc2cccnc2)c1 96143135 VMKHEIMEKBQGQF-VWLOTQADSA-N 463.559 2.965 0 40 JFAB CCc1ccc2c(c1)s/c(=N/C(=O)CCS(=O)(=O)c1ccc(OC)cc1)n2CC(=O)OC 101117601 VUUPXIXONAQEFT-GHVJWSGMSA-N 476.576 2.738 0 40 JFAB O=C(NC[C@@H]1COc2ccccc2O1)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1 225278556 WOFUHYFLIIHEOX-IEBWSBKVSA-N 464.971 2.838 0 40 JFAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 225485856 FQQBFFNZGGFSGV-RXVVDRJESA-N 485.606 2.943 0 40 JFAB CN(C)C(=O)Cn1cc(C(=O)N2CCCC[C@@H]2c2nc(N)ncc2-c2ccc(Cl)cc2)ccc1=O 257224843 FDQQFOZHNBQXJS-HXUWFJFHSA-N 494.983 2.997 0 40 JFAB O=C(C[C@H]1CN(C(=O)c2ccc3c(c2)OCO3)CC[C@@H]1Oc1ccccc1)N1CCOCC1 257227271 FOKPGVXHSRFOGP-FPOVZHCZSA-N 452.507 2.574 0 40 JFAB CCCN1C(=O)CO[C@@H](C(=O)NS(=O)(=O)c2cccc(Br)c2)[C@H]1c1ccccc1 257331579 XTLYVZBERBHTMB-RTBURBONSA-N 481.368 2.633 0 40 JFAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(c4ccccc4F)CC3)C2)c1 408561406 SAHPCJPPLBBPEM-SFHVURJKSA-N 491.585 2.592 0 40 JFAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)NCc2ccc3c(c2)OCO3)CC1 408593175 PJMSQYPUFMBDCE-UHFFFAOYSA-N 466.943 2.794 0 40 JFAB COC(=O)c1cc(NC(=O)CN(c2cccc(Cl)c2C)S(C)(=O)=O)cc(C(=O)OC)c1 408627954 RWSFOCSXDCLCRA-UHFFFAOYSA-N 468.915 2.626 0 40 JFAB CC(=O)Nc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(C(=O)OC(C)C)cc3)C2)cc1 408667024 IVQADIXIXGDRQX-SFHVURJKSA-N 481.505 2.745 0 40 JFAB Cc1cc(OC[C@]2(CC(=O)N3CCC(O)CC3)CCCN(C(=O)CN(C)C)C2)cc(C)c1Cl 585285183 CQSZWOPZQFOUOJ-VWLOTQADSA-N 480.049 2.879 0 40 JFAB CN1CCN(C(=O)C[C@@]2(COc3cccc(Cl)c3)CN(C(=O)c3ccccc3)CCO2)CC1 2037905386 VTIUZNSKMIEPLJ-VWLOTQADSA-N 471.985 2.794 0 40 JFAB Cn1c(=O)c2c(ncn2C[C@@H](COCc2ccccc2F)OCc2ccccc2F)n(C)c1=O 970965 RXNAFWYJCCDEKN-SFHVURJKSA-N 470.476 2.514 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)c(OCC)c3)c(=O)n2[C@@H]1c1ccccc1 1198444 PHMKTKOLKYTNRM-VOSMRYOYSA-N 464.543 2.903 0 40 JFAB COc1ccc2c(C)c(CC(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)c(=O)oc2c1OC 2135653 IUJYACJHDPWKMS-IBGZPJMESA-N 480.473 2.660 0 40 JFAB biogenic CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCCCC4)ccc3OCC)nc12 2271103 LOJSLWNUHMOFAD-UHFFFAOYSA-N 459.572 2.849 0 40 JFAB in-vitro O=C1[C@@H]2C3C=CC([C@H]2C(=O)N1Cc1ccc(F)cc1)[C@H]1C(=O)N(Cc2ccc(F)cc2)C(=O)[C@H]31 2294051 ZTCYOHJEFFIATK-JZHHSBMOSA-N 462.452 2.683 0 40 JFAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)Nc3ccc(C)c(F)c3)n2N)c1 3295589 DEDZDGVBRNRNMY-UHFFFAOYSA-N 492.602 2.868 0 40 JFAB COc1cc(NC(=O)N[C@H]2CO[C@@H]3[C@@H](Nc4nccc(C(C)(C)C)n4)CO[C@H]23)cc(OC)c1 8297268 OQXBFNLETZWQDQ-RAUXBKROSA-N 457.531 2.560 0 40 JFAB biogenic,in-vitro Cc1nn(-c2ccccc2)c(Cl)c1CN1C(=O)N[C@](C)(c2cccc(-n3cnnn3)c2)C1=O 8755699 DDEZWGYSESEGQJ-JOCHJYFZSA-N 462.901 2.777 0 40 JFAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)/C=C/c1ccc(OC(F)F)cc1 9128127 PFJCGZQLXQBFMV-IZZDOVSWSA-N 484.477 2.742 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@@H](C)C(=O)Nc3ccc(Cl)cc3)C2)cc1 9134884 MABDMLVSRGTHMW-JKSUJKDBSA-N 479.986 2.893 0 40 JFAB O=S1(=O)C[C@@H]2[C@H](C1)N(c1ccc3c(c1)OCCO3)C(=S)N2Cc1ccccc1Cl 9306731 ACXLMXHVNNIJGN-SJORKVTESA-N 450.969 2.884 0 40 JFAB O=C(c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)N1CCN(C(=O)c2ccco2)CC1 9619177 KESUNESLHHYJTR-UHFFFAOYSA-N 479.558 2.625 0 40 JFAB O=c1c2c(ncn2C2CCCC2)n(Cc2ccccc2)c(=O)n1Cc1cc(=O)n2ccsc2n1 9635242 NQHKAEBORZFBSZ-UHFFFAOYSA-N 474.546 2.641 0 40 JFAB COc1ccc(NC(=O)CSc2nnc(-c3ccco3)n2C)cc1S(=O)(=O)N1CCCCC1 9665862 MZPRARRCKHSVFJ-UHFFFAOYSA-N 491.595 2.989 0 40 JFAB COc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4cccc(C(F)(F)F)c4)nc32)c(OC)c1 9739240 BHFKDFDCTQDOKQ-UHFFFAOYSA-N 459.384 2.911 0 40 JFAB C[C@@H](Sc1nnc(NCc2ccco2)s1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 9778706 MSMROHCBVWQKSJ-OAHLLOKOSA-N 493.636 2.757 0 40 JFAB C[C@H]1CCc2sc(C(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)cc2C1 9780806 NEANJJLMAGLYGJ-HNNXBMFYSA-N 462.593 2.791 0 40 JFAB CCn1c(CCC(=O)NC2CCCCCC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9949708 XYULZVAZRXDPQB-UHFFFAOYSA-N 462.616 2.849 0 40 JFAB CCOC(=O)N1CCN(C(=O)Nc2ccc(C)c(NC(=O)N3CCN(C(=O)OCC)CC3)c2)CC1 9960751 HUBXTXIRAQSOIL-UHFFFAOYSA-N 490.561 2.607 0 40 JFAB COc1cc(OC)nc(NC(=O)CSc2nc(-c3ccccc3Br)n[nH]2)n1 11423787 GUSRKDKHWWDSMI-UHFFFAOYSA-N 451.306 2.772 0 40 JFAB COc1cccc(NC(=O)COC(=O)c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)c1 11442986 NDSIKKHTXIHZEA-UHFFFAOYSA-N 450.488 2.804 0 40 JFAB COc1ccc(S(=O)(=O)[C@@H](CNS(=O)(=O)c2ccc3c(c2)OCO3)c2ccccc2)cc1 11999503 FQMWYAPHNDTDGQ-QFIPXVFZSA-N 475.544 2.917 0 40 JFAB O=C1CN(C(=O)COC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)c2ccccc2N1 12539769 CTAUHSCGBNBBSO-UHFFFAOYSA-N 471.469 2.745 0 40 JFAB COc1cc(CCNC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)ccc1OC(F)F 12877774 RYJQVPMEDOUWED-UHFFFAOYSA-N 462.902 2.929 0 40 JFAB COc1ccc(C(=O)Nc2cccc(-n3cnnn3)c2)cc1S(=O)(=O)N(C)Cc1ccccc1 13037798 LDMFAJRFUDHSRP-UHFFFAOYSA-N 478.534 2.744 0 40 JFAB COc1ccc(C(=O)Nc2ccc3c(c2)nc(CCNC(=O)[C@@H]2CCCO2)n3C)cc1OC 13691514 SUFSEKFFOBNSRJ-FQEVSTJZSA-N 452.511 2.681 0 40 JFAB C[C@@]1(c2ccc(F)cc2)NC(=O)N(CN2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)C1=O 14084550 BGQJRRDDUIGPIQ-VWLOTQADSA-N 496.564 2.710 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)CCCc2nc3ccccc3c(=O)[nH]2)c1 14240530 LYOAZVWYEJKCSJ-UHFFFAOYSA-N 458.540 2.621 0 40 JFAB O=C(Cc1noc2ccccc12)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 14845499 QOAHCTYOIVXBKR-UHFFFAOYSA-N 464.341 2.666 0 40 JFAB Cc1nn(-c2ccccc2)c(C)c1CN[C@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 15505290 DEWVVAMZVGWVEO-LJQANCHMSA-N 497.621 2.627 0 40 JFAB CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N3CCN(CC)CC3)cc2c1 19527940 HIPOESHWYFBGQZ-JOCHJYFZSA-N 451.575 2.755 0 40 JFAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)N[C@@H](c3ccc(Cl)cc3)c3nccn3C)C2=O)cc1 21600997 NISVZLFPEQUSLE-GBXCKJPGSA-N 481.940 2.755 0 40 JFAB COc1ccc(OCCN2CCN(C(=O)c3nn(-c4ccccc4F)c(C)cc3=O)CC2)cc1 23641408 WIQGBVSJUYXFJB-UHFFFAOYSA-N 466.513 2.525 0 40 JFAB O=C(NCc1ccccc1CN1CCOCC1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 23872921 ZRFLCPHOKMHXNG-QFIPXVFZSA-N 478.014 2.642 0 40 JFAB CNC(=O)[C@@H]1CN(CC(=O)Nc2ccc(C)c(I)c2)c2ccccc2O1 24928705 OJPJAIDCTGYSAX-KRWDZBQOSA-N 465.291 2.552 0 40 JFAB NC(=O)[C@H]1CN(C(=O)/C=C/c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c2ccccc2O1 32986200 SUFVAZHTSVZRAG-YDYPUGOESA-N 469.563 2.544 0 40 JFAB CC(C)(C)NC(=O)[C@@H]1N(c2cccnc2)C(=O)[C@@H]2[C@@H](C(=O)Nc3ccccc3)[C@@]3(C)C=C[C@]21O3 36383989 CXXRAQWRKZUDLF-NRUSOEPOSA-N 460.534 2.680 0 40 JFAB Cc1cc(C(=O)[C@@H](C)OC(=O)[C@@H](C)NC2=NS(=O)(=O)c3ccccc32)c(C)n1Cc1ccco1 39569398 MBQHUUXZYADKBZ-NVXWUHKLSA-N 483.546 2.988 0 40 JFAB CC(C)(C)OC(=O)N1CCC[C@H](C(=O)N[C@H]2CCCN(CC(=O)NC(=O)Nc3ccccc3)C2)C1 40149633 YAGGVWOMDFNCTR-ICSRJNTNSA-N 487.601 2.562 0 40 JFAB Cc1cnc2c(S(=O)(=O)N3CCN(C(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)CC3)cccc2c1 62581645 ZYNSXLXCDXDLEH-UHFFFAOYSA-N 496.564 2.934 0 40 JFAB COc1cccc(CNC(=O)Cn2nc3c(-c4nc(-c5ccccc5)no4)cccn3c2=O)c1OC 67219173 QIGSWUMTCZEFLP-UHFFFAOYSA-N 486.488 2.547 0 40 JFAB COc1ccc(NC(=O)Cc2nnc(SCC(=O)c3ccc(OC)c(O)c3OC)n2C)cc1 72191454 FOGPKXILNHYLOQ-UHFFFAOYSA-N 472.523 2.703 0 40 JFAB O=C(NCCCN1CCN(c2ccccc2)CC1)NCCNC(=O)c1ccc(C(F)(F)F)cc1 89845627 JOENGTUSAUNPIX-UHFFFAOYSA-N 477.531 2.947 0 40 JFAB CCCCN(C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc(C(=O)OCC)c(C)n2C)cc1 100861062 JFAFHQLQNWHOCF-MRCUWXFGSA-N 453.586 2.733 0 40 JFAB CCc1cccc(CC)c1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(OC)c(OC)c2)C1 139105871 MGANYQGONCMIQI-IBGZPJMESA-N 497.548 2.504 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 223571284 DLGZSVBJQHVNFY-LJQANCHMSA-N 459.612 2.877 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 224021853 JHCCTZTWPXZAEN-GOSISDBHSA-N 475.611 2.577 0 40 JFAB COc1ccc(OC)c(N([C@@H](C)C(=O)NCCOc2cc(C)cc(C)c2)S(C)(=O)=O)c1 224099600 AZPYPOKBMUOUEH-KRWDZBQOSA-N 450.557 2.670 0 40 JFAB CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O 225051432 MMTZRWZIIBTWKR-FQEVSTJZSA-N 489.638 2.837 0 40 JFAB CC[C@H](NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(S(C)(=O)=O)cc1 225571330 BMAUNFYPKLJUNL-FQEVSTJZSA-N 450.582 2.756 0 40 JFAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N2C[C@@H](C(=O)OC)Oc3ccccc32)cc1Cl 226067604 YERQEMUZGVEDAJ-FQEVSTJZSA-N 496.969 2.717 0 40 JFAB CC(C)C(=O)N[C@H]1CCN(C(=O)CCCn2c(C(F)(F)F)nc3ccccc32)CC[C@@H]1O 257245315 IOYFHYLHBFMKNC-WMZOPIPTSA-N 454.493 2.959 0 40 JFAB CNC(=O)c1cccc([C@H]2CN(CC(=O)Nc3cccc(C(F)(F)F)c3)CCN2C(C)=O)c1 257299703 RRCVEAKSABUMLS-HXUWFJFHSA-N 462.472 2.909 0 40 JFAB COc1ccc(CCNC(=O)[C@H]2CN(C)C[C@@H]2c2ccc(CNC3CCOCC3)cc2)cc1 257302685 SDVUDHOSBUTPRT-FTJBHMTQSA-N 451.611 2.968 0 40 JFAB CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)cc1NC(C)=O 408593340 MKPQRHWZDIMJPU-UHFFFAOYSA-N 452.485 2.648 0 40 JFAB COc1cccc(C(=O)N2C[C@@H]3COCCN3C3(C2)CN(C(=O)c2ccc(C(F)(F)F)cc2)C3)c1 604382188 JMUPCTCFQGTUCT-HXUWFJFHSA-N 489.494 2.765 0 40 JFAB biogenic,in-vitro Cc1ccc(C(=O)N2CCC3(CCCCOCCNC(=O)[C@H](C)NC3=O)CC2)cc1N1CCCC1 643564135 NDPLLVDQEPQGHI-NRFANRHFSA-N 484.641 2.639 0 40 JFAB C[C@@H]1NC(=O)C2(CCCCOCCNC1=O)CCN(C(=O)c1cccc(C(F)(F)F)c1)CC2 643565352 XIGQHERXDOWPLU-INIZCTEOSA-N 469.504 2.749 0 40 JFAB Cc1ccc(OC[C@@]2(O)CCCN(CC(=O)Nc3nc(C)c(C(=O)N(C)C)s3)C2)cc1C 2037916019 IAEVYEOYVVYXPM-HSZRJFAPSA-N 460.600 2.615 0 40 JFAB CC[C@H](C)NC(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1 2179284 CEKVGBKRXIGBDX-HNNXBMFYSA-N 466.556 2.831 0 40 JFAB CN1CCN(c2ncnc3c2sc2nc(N4CCOCC4)c4c(c23)CC(C)(C)OC4)CC1 2386738 GTFSWQKNCDDJJA-UHFFFAOYSA-N 454.600 2.679 0 40 JFAB CCOC(=O)[C@@H](C)Oc1cccc2c(=O)n(CC(=O)Nc3cc(OC)ccc3OC)ccc12 2712327 FHMHMYLARPXWLA-OAHLLOKOSA-N 454.479 2.988 0 40 JFAB CCOC(=O)CCCNC(=O)CSc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12 3290963 CFIPUPFRYFMHFT-UHFFFAOYSA-N 465.535 2.585 0 40 JFAB CCC[C@@H](C(=O)NCCC(C)C)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(OC)cc1 6501180 DQHKAZRZVJZIRR-INIZCTEOSA-N 461.588 2.811 0 40 JFAB COc1ccc(NC(=O)[C@H](c2ccccn2)N(C(=O)CNC(C)=O)c2ccc(OC)cc2)cc1 8445608 NLLNIOPLLUJTJY-DEOSSOPVSA-N 462.506 2.948 0 40 JFAB COc1cc(CNC(=O)CN2C(=O)c3ccccc3S2(=O)=O)ccc1OCc1ccccc1 8734657 QEBMAWQLBBBNOU-UHFFFAOYSA-N 466.515 2.735 0 40 JFAB CC[C@@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(C)C)C(=O)O 8876689 ROKFAKIIYIXKKP-FDWXXOJTSA-N 475.611 2.791 0 40 JFAB biogenic CCN(C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(C)cc1)[C@@H]1CCS(=O)(=O)C1 8954297 AFDLEEVYRXNYLZ-LJQANCHMSA-N 485.631 2.881 0 40 JFAB C[C@H]1c2cccc(C(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)OCCCO5)CC3)c2O[C@@H]1C 9414194 UJKCKERQJJJJLP-IAGOWNOFSA-N 472.563 2.879 0 40 JFAB CC(C)CC(=O)Nc1ccc(C(=O)COC(=O)CN2C(=O)N[C@]3(CCCC[C@@H]3C)C2=O)cc1 9442957 FTTYMMWSFXHMDJ-FYSMJZIKSA-N 457.527 2.898 0 40 JFAB COc1ccc(NC(=O)CSc2ccc3nnc(CCNC(=O)c4ccccc4)n3n2)cc1OC 9578338 GEFMKRVJVUUNDB-UHFFFAOYSA-N 492.561 2.845 0 40 JFAB Cc1nn(Cc2ccccc2)c(C)c1C(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 9582043 IECLPABYYNHQAW-UHFFFAOYSA-N 452.580 2.836 0 40 JFAB CS(=O)(=O)c1ccccc1-c1nnc(NC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)o1 9707624 HGFIWCYSBVRVBB-UHFFFAOYSA-N 469.928 2.596 0 40 JFAB COc1ccccc1N1CCN(C(=O)Cc2csc(NS(=O)(=O)c3ccccc3)n2)CC1 9821398 PSSUUVWJTMUERF-UHFFFAOYSA-N 472.592 2.844 0 40 JFAB Cc1ccc(-n2c(C)c(C)n3c4c(=O)n(CC(=O)OCc5ccccc5)c(=O)n(C)c4nc23)cc1 9829463 WAWYFDNRNYGMOB-UHFFFAOYSA-N 471.517 2.807 0 40 JFAB O=C(N[C@H](Cc1ccccc1)C(=O)N1CCC(NS(=O)(=O)c2ccccc2)CC1)c1ccco1 11154885 QEOPPHGIJCDRNE-JOCHJYFZSA-N 481.574 2.590 0 40 JFAB CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)CCc3nc4ccccc4c(=O)[nH]3)CC2)cc1 12553476 FYWSVXPICMWKAX-UHFFFAOYSA-N 468.579 2.512 0 40 JFAB O=C(CCn1nc(-c2cccs2)oc1=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 12568010 AYDOXWFJNLCWGA-UHFFFAOYSA-N 498.586 2.641 0 40 JFAB Cc1ccn2c(=O)cc(COC(=O)[C@@H]3CS[C@]4(c5ccc(F)cc5)CCC(=O)N34)nc2c1 12684723 SGPMCJROSFVFQG-MBSDFSHPSA-N 453.495 2.776 0 40 JFAB CC(=O)c1ccc(N2CCN([C@H](C)C(=O)NCC(=O)Nc3c(C)cccc3C)CC2)c(F)c1 12778454 HGHVEEJABONLHG-GOSISDBHSA-N 454.546 2.911 0 40 JFAB O=C(NCC[C@@H]1CCCO1)c1cc(=O)[nH]c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc12 12809893 YKNQEOGLLPWTSL-INIZCTEOSA-N 459.499 2.767 0 40 JFAB NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)N(Cc1ccccc1)Cc1ccco1 12911718 DESAMXIJSQCNII-UHFFFAOYSA-N 497.573 2.771 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2cc(C(=O)N3CC(=O)Nc4ccccc43)ccc2Cl)C[C@@H](C)O1 13134180 QORQODKZLLCWNB-OKILXGFUSA-N 463.943 2.737 0 40 JFAB CCC(C)(C)NC(=O)[C@@H](C(C)C)N(C[C@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(C)cc1 13502898 YZGAHIDGXFIXCC-DENIHFKCSA-N 481.659 2.610 0 40 JFAB COc1ccc(C2=NN3[C@@H](C2)c2ccccc2OC32CCN(S(C)(=O)=O)CC2)cc1OC 13805249 WKXSKAHJZDLPFH-IBGZPJMESA-N 457.552 2.999 0 40 JFAB O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)c1ccc(NC(=O)c2ccccc2)cc1 14852841 LFPHSVREZNMERK-UHFFFAOYSA-N 465.531 2.768 0 40 JFAB COc1ccc(Cl)cc1NC(=O)[C@@H]1C[C@@H](CC(N)=O)N[C@@]12C(=O)Nc1c(C)cc(Cl)cc12 15973033 BRWUYCPEJAIJGQ-LIEFOEBCSA-N 477.348 2.950 0 40 JFAB Cc1ccc(CNC(=O)COC(=O)c2ccc([C@H]3Nc4ccccc4S(=O)(=O)N3)cc2)cc1 16845347 RXLIIWZSUPYSJC-QHCPKHFHSA-N 465.531 2.871 0 40 JFAB COc1cn(CC(=O)Nc2ccccc2)c(CN2CCN(c3ccc(F)cc3)CC2)cc1=O 16974642 WISDIAAGCKUSKH-UHFFFAOYSA-N 450.514 2.957 0 40 JFAB COc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)Cc3nnnn3C[C@@H]3CCCO3)cc2c1 19563483 WTTQSPAZSJEXCU-QHCPKHFHSA-N 474.565 2.947 0 40 JFAB COc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cc1OC 20017879 XUTKHVMSXYFTDL-INIZCTEOSA-N 492.594 2.999 0 40 JFAB CCCCn1c(N)c(N(C(=O)CSc2ncnc3ccsc23)C2CCCC2)c(=O)[nH]c1=O 22005382 IWPDFKSMHHLUNY-UHFFFAOYSA-N 474.612 2.992 0 40 JFAB Cc1nc(SCC(=O)NC[C@H]2CN(Cc3ccccc3)CCO2)n(C[C@@H]2CCCO2)c1C 22131529 POFLUMKCNNAFNA-VXKWHMMOSA-N 458.628 2.788 0 40 JFAB NS(=O)(=O)c1ccc(NC(=O)CCN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1 22198427 DUWHNTFASOFIHV-UHFFFAOYSA-N 491.923 2.552 0 40 JFAB CCn1c(-c2ccc(Cl)cc2)nn(CN2CCN([C@@H]3CCS(=O)(=O)C3)CC2)c1=S 22913750 FRDAEYLRVSWFKF-QGZVFWFLSA-N 456.037 2.517 0 40 JFAB COc1ccc(OC)c(CN2CCN(C(=O)CCNC(=O)c3ccc(Br)cc3)CC2)c1 24664325 JLTRVJZFTLTMMB-UHFFFAOYSA-N 490.398 2.931 0 40 JFAB CCN(CC)C(=O)COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3nnnn32)cc1 27564011 BYFXNRUYKUSETD-QFIPXVFZSA-N 461.526 2.848 0 40 JFAB COc1nn(C)cc1C(=O)Nc1ccc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1 38671336 DAXVZJUWQJIRNA-UHFFFAOYSA-N 460.494 2.731 0 40 JFAB COc1ccccc1NC(=O)Cn1c(=O)n(-c2ccccc2OC)c(=O)c2sc(SC)nc21 49004092 GTPRFTOJFSSDBD-UHFFFAOYSA-N 484.559 2.987 0 40 JFAB CC(C)Cn1c(N2CCN(Cc3c(Cl)cccc3Cl)CC2)nc2c1c(=O)[nH]c(=O)n2C 56952489 KOOCHBKWCVTKPQ-UHFFFAOYSA-N 465.385 2.708 0 40 JFAB COC(=O)C1=C(CN2CCN(c3ccc(C(C)=O)cc3)CC2)NC(=O)N[C@H]1c1ccc(OC)cc1 57414857 VAJNZVYNNIKNIT-DEOSSOPVSA-N 478.549 2.501 0 40 JFAB COc1ccc(CCNC(=O)Cn2c(=O)n(CCC(C)C)c(=O)c3sccc32)cc1OC 57426614 OJZIZIUXFGQNNW-UHFFFAOYSA-N 459.568 2.647 0 40 JFAB CCN1CCN(c2nc3ncn(CC(=O)Nc4cccc(C(F)(F)F)c4)c(=O)c3s2)CC1 67225855 BIFXXSUYVFYVTN-UHFFFAOYSA-N 466.489 2.652 0 40 JFAB CCOC(=O)c1ccc(NC(=O)CN2C(=O)N[C@@H](c3cc(C)ccc3C)C3=C2COC3=O)cc1 67288624 NFZCPXYNMLCHPH-QFIPXVFZSA-N 463.490 2.996 0 40 JFAB O=C1/C(=C\N[C@H]2CCS(=O)(=O)C2)c2ccccc2C(=O)N1c1ccc(Br)cc1 102603750 GAIOOVXFWPKVPE-DZBQEORWSA-N 461.337 2.754 0 40 JFAB O=C(CC12CC3CC(CC(C3)C1)C2)N1CCN(CCN2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)CC1 103404839 VRKFEYJZNXVQPA-IPGKPTDSSA-N 453.627 2.768 0 40 JFAB CNS(=O)(=O)c1ccc(S(C)(=O)=O)c(Nc2cc(Nc3ccc4ncsc4c3)ncn2)c1 205064343 GMJKODDWBARXFJ-UHFFFAOYSA-N 490.592 2.885 0 40 JFAB CS(=O)(=O)N(CC(=O)Nc1nnc(SCc2ccccc2)s1)c1ccc2c(c1)OCO2 222639955 BVPIXQDJACYXEX-UHFFFAOYSA-N 478.577 2.964 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 224858686 FPBRQJWLKLLJJM-KRWDZBQOSA-N 479.574 2.544 0 40 JFAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225236405 SKWQWQHGNJWHBM-KJNZLNQQSA-N 457.546 2.799 0 40 JFAB C[C@@H](C(=O)NC[C@@H]1COc2ccccc2O1)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 225273896 XOENMSFYRQZXSU-XJKSGUPXSA-N 458.458 2.816 0 40 JFAB FC(F)(F)c1cc(N2CCOCC2)nc(NC(=S)NCc2ccc3c(c2)OCCO3)n1 226015794 YTJJADCRNMQNGS-UHFFFAOYSA-N 455.462 2.590 0 40 JFAB CC(=O)c1ccc(O[C@@H]2O[C@@H]3CO[C@H](c4cccc(Br)c4)O[C@@H]3[C@@H](O)[C@@H]2O)cc1 229845760 FPFBRQIPKFIBQG-SJFWLOONSA-N 465.296 2.591 0 40 JFAB CC(=O)N1CCc2cc([C@@H](O)CN3[C@H]4CC[C@H]3CC(O)(c3ccc5c(c3)OCO5)C4)ccc21 247948923 PYGZACYHCWQSAK-FUDKSRODSA-N 450.535 2.872 0 40 JFAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N2C[C@H](C(=O)OC)Oc3ccccc32)cc1Cl 260752342 YERQEMUZGVEDAJ-HXUWFJFHSA-N 496.969 2.717 0 40 JFAB Cc1cccc(N(CC(=O)NCCCN2CCOCC2)S(=O)(=O)c2ccc(Cl)cc2)c1 408601996 BJCFAUFVXCROKM-UHFFFAOYSA-N 466.003 2.682 0 40 JFAB C[C@H](NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2Cl)C1)c1ccccc1 408651806 FEJGEWMCBSJAFI-ZFWWWQNUSA-N 478.332 2.907 0 40 JFAB COCc1nc2ccccc2n1CC(=O)N1CCN(C)CCCN(C(C)=O)c2ccccc2C1 643554098 KXTIXHIGCDEJIF-UHFFFAOYSA-N 463.582 2.900 0 40 JFAB CS(=O)(=O)c1ccc(Cn2c(Cc3cccnc3)nnc2N2CCC(O)(C(F)(F)F)CC2)cc1 1555793386 PGPGTIMQYPQEDX-UHFFFAOYSA-N 495.527 2.609 0 40 JFAB O=C1CN(CCCOc2ccc(CN3CCC(O)(COc4ccccc4F)CC3)cc2)C(=O)N1 2037926445 KABUXUCDOKKANO-UHFFFAOYSA-N 471.529 2.552 0 40 JFAB COc1ccc(OCC(=O)Nc2sc3c(c2C(=O)N[C@@H]2CCS(=O)(=O)C2)CC[C@@H](C)C3)cc1 2406154 GSPMGDOTLXDUEK-HUUCEWRRSA-N 492.619 2.816 0 40 JFAB O=C(CCNC1=NS(=O)(=O)c2ccccc21)Nc1cccc(-c2nnc3n2CCCCC3)c1 3337135 CNNFWQVCICHZFA-UHFFFAOYSA-N 464.551 2.739 0 40 JFAB CCCC(=O)N[C@](Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1)(C(=O)OCC)C(F)(F)F 3957233 MNOGMFLPLKYZKH-GOSISDBHSA-N 492.476 2.934 0 40 JFAB COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3cccs3)cc2)ncn1 6088742 ZAKVNIYGJHYABD-RMKNXTFCSA-N 475.577 2.874 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)O[C@@H](C)C(=O)Nc3ccc(N(C)C)cc3)cc2)C[C@@H](C)O1 8621997 QPHSIONTWSRBKS-KSZLIROESA-N 489.594 2.735 0 40 JFAB CCOC(=O)c1c(NC(=O)COC(=O)[C@]2(C)CC2(Cl)Cl)sc(C(=O)NC)c1C 8824598 WIURNIGHHROBFW-INIZCTEOSA-N 451.328 2.658 0 40 JFAB CNC(=O)NC(=O)[C@H](OC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12)c1ccccc1 8881386 IETMVBVKEPLYJX-JOCHJYFZSA-N 470.485 2.799 0 40 JFAB CN(C)C1(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)CCCCC1 9465821 SKVHSQLXKHLMSI-UHFFFAOYSA-N 479.643 2.629 0 40 JFAB COc1ccc(OC)c(-n2c(-c3ccccc3)cn3c4c(=O)n([C@@H](C)C(C)=O)c(=O)n(C)c4nc23)c1 9713455 RBOIIFGYJZRHGI-HNNXBMFYSA-N 487.516 2.973 0 40 JFAB O=C(CCCNC1=NS(=O)(=O)c2ccccc21)OCC(=O)c1ccc(Br)cc1 9787942 BTGVONWTXXIPJG-UHFFFAOYSA-N 465.325 2.694 0 40 JFAB NC(=O)c1c(NC(=O)CN2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)sc2c1CCCC2 9882799 WMPVGCYBUTVAHH-UHFFFAOYSA-N 484.578 2.744 0 40 JFAB COc1ccc(NC(SCC(=O)Nc2cccc(OC)c2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9974285 SRRJBZQARLHQGG-UHFFFAOYSA-N 484.534 2.750 0 40 JFAB NS(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)CSCc3cccs3)CC2)cc1 9985992 TZJXQEAJYQYASC-UHFFFAOYSA-N 453.611 2.506 0 40 JFAB CCOC(=O)c1ccccc1NC(=O)CN1CCCN(Cc2ccccc2Cl)S1(=O)=O 10272415 IMPTXIZEKUSIMA-UHFFFAOYSA-N 465.959 2.908 0 40 JFAB COC(=O)C1=C(CS(=O)(=O)c2ccc(CC(C)C)cc2)NC(=O)N[C@@H]1c1ccc(O)c(OC)c1 10273635 FECRAGSLBNTTBK-JOCHJYFZSA-N 488.562 2.854 0 40 JFAB CC(C)Cn1c(N)c(C(=O)CSc2ncc(-c3ccc(Br)cc3)[nH]2)c(=O)[nH]c1=O 10350197 FCAKHJGPYOEYRP-UHFFFAOYSA-N 478.372 2.902 0 40 JFAB COc1ccc(S(=O)(=O)NCc2cc(OC)c(OC)c(OC)c2)cc1C(=O)N1CCCCC1 10543869 XFMPIFRTFGYVDR-UHFFFAOYSA-N 478.567 2.826 0 40 JFAB COc1ccccc1N1CCN(C(=O)COC(=O)c2ccccc2I)CC1 10975278 LYJYDZZZUPMXNH-UHFFFAOYSA-N 480.302 2.805 0 40 JFAB C[C@@H]1CN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NS(=O)(=O)c2ccc(Cl)cc2)CCO1 11502600 JOJCBVQCCDZZIN-VFNWGFHPSA-N 461.971 2.958 0 40 JFAB Cc1cc(C2=NN=C(NCc3ccc4c(c3)OCO4)SC2)c(C)n1[C@@H]1CCS(=O)(=O)C1 12587350 DDVITUFCXYFKMV-MRXNPFEDSA-N 460.581 2.790 0 40 JFAB O=C(Cc1c(Cl)cccc1Cl)Nc1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1 12594886 UOVDGFIRETZGPM-ZDUSSCGKSA-N 477.391 2.640 0 40 JFAB CCN(CCCNS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccccc1 12637645 KPYPCJAGUXCMME-UHFFFAOYSA-N 451.614 2.666 0 40 JFAB C[C@@H](OC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)C(=O)Nc1ccc(C(N)=O)cc1 12750848 QSBAQMHUICRZJC-CQSZACIVSA-N 493.969 2.798 0 40 JFAB CCOCc1c(C(=O)NCc2ccccc2S(=O)(=O)N2CCOCC2)oc2ccccc12 12784393 ZTGMGMQUJNYTGC-UHFFFAOYSA-N 458.536 2.920 0 40 JFAB CC[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2CCc3cc(OC)c(OC)cc3C2)C1=O 12998059 PYASBMQQVFMVSG-DEOSSOPVSA-N 455.486 2.585 0 40 JFAB CCOC(=O)C1=C(CSc2nnnn2-c2ccccc2C)NC(=O)N[C@H]1c1cccs1 13039535 NWYIYEABCWPWOS-KRWDZBQOSA-N 456.553 2.996 0 40 JFAB COC(=O)c1sc(S(=O)(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)c(C(=O)OC)c1C 13112305 RKBXHUYIMNBNMO-CQSZACIVSA-N 481.548 2.927 0 40 JFAB COc1cccc([C@@H](c2nnnn2C[C@@H]2CCCO2)N2CCN(c3ccccc3F)CC2)c1OC 13504547 WXKGIQNVMBORCM-MBSDFSHPSA-N 482.560 2.920 0 40 JFAB COc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCC2)c2ccccc2)cc1OC 13670072 GDNFCERHTNNUOE-UHFFFAOYSA-N 461.584 2.501 0 40 JFAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(c3ccccc3OC)CC2)cc1Cl 16692449 KUFMBQRDVWMIJS-UHFFFAOYSA-N 482.002 2.717 0 40 JFAB Cc1cccc(OCC(=O)Nc2cc(S(=O)(=O)N3CCN(C)CC3)ccc2Cl)c1C 18091300 BWJAXCZGPNFEMT-UHFFFAOYSA-N 451.976 2.910 0 40 JFAB C[C@@H](OC(=O)CN1C(=O)N[C@](C)(CCc2ccccc2)C1=O)C(=O)Nc1ccc(N(C)C)cc1 22104669 LCGPIIVAPGPGHG-CRICUBBOSA-N 466.538 2.566 0 40 JFAB COc1cc(CNCCSc2nnnn2-c2ccccc2)ccc1OCC(=O)NC(C)(C)C 22107998 YGEGBWBJDGMUKP-UHFFFAOYSA-N 470.599 2.846 0 40 JFAB O=C(c1cccc2cn[nH]c12)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 25287784 MTDLBBTXFDXCPJ-UHFFFAOYSA-N 455.359 2.534 0 40 JFAB CCCCn1nc(C(=O)NCCNS(=O)(=O)c2cc(C)ccc2C)c2ccccc2c1=O 29084678 MEQHQJPPWTZRII-UHFFFAOYSA-N 456.568 2.522 0 40 JFAB O=C(OCc1cc(=O)n2cc(Cl)ccc2n1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 32747218 MJPQDFXACVQKDA-KRWDZBQOSA-N 482.345 2.898 0 40 JFAB COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)COCc2nc3ccccc3c(=O)[nH]2)c1 32908245 SGNFPDJOJKJAIQ-UHFFFAOYSA-N 494.529 2.888 0 40 JFAB COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3 32983146 WZGMXMPXPGUOJC-UHFFFAOYSA-N 473.533 2.648 0 40 JFAB COc1ccc(NC(C)=O)cc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1 36227794 KAXIRLWLUZIRLI-UHFFFAOYSA-N 488.610 2.722 0 40 JFAB Cc1cc(=O)c(C(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)nn1-c1ccccc1F 62733112 YIYWKEGALLGOGJ-UHFFFAOYSA-N 483.931 2.730 0 40 JFAB COc1ccc(OC)c(C(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2CCc2ccccc2)c1 65501880 LYHACCWOBNHLJZ-UHFFFAOYSA-N 494.573 2.669 0 40 JFAB CCc1ccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]32)cc1 101165761 LIIFZHXQRFJENU-QZTJIDSGSA-N 456.300 2.943 0 40 JFAB COc1cc(NC(=O)CSC(=S)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC 113480303 WQMWZEJRVAYIQG-HUUCEWRRSA-N 489.619 2.950 0 40 JFAB CS(=O)(=O)N(CCCC(=O)Nc1ccccc1C(=O)N1CCOCC1)c1ccc(Cl)cc1 113955454 ZFJSNHUYVCREJQ-UHFFFAOYSA-N 479.986 2.997 0 40 JFAB COc1ccc(N([C@@H](C)C(=O)NCCOc2cc(C)ccc2C)S(C)(=O)=O)cc1OC 224033794 ZTOFLQJCDXTAMA-KRWDZBQOSA-N 450.557 2.670 0 40 JFAB CCS(=O)(=O)N1CCC(C(=O)N2CCS/C2=C/c2nc(-c3ccccc3F)no2)CC1 225241160 PQYQMOOVUWZRQS-QGOAFFKASA-N 466.560 2.811 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 225388048 CMTPRJROGSYDJT-MRXNPFEDSA-N 451.976 2.578 0 40 JFAB O=C(NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1cccc(N2CCCCS2(=O)=O)c1 257234113 GSEDVQHOENPCTC-UHFFFAOYSA-N 462.471 2.754 0 40 JFAB CN1CCN(C(=O)C[C@@]2(COc3ccccc3)CCCN(S(=O)(=O)c3ccc(F)cc3)C2)CC1 257253086 JXMZWOFTBCAMRV-VWLOTQADSA-N 489.613 2.840 0 40 JFAB COc1cc(OC)cc(-c2nc(S/C(=C\c3ccc4c(c3)n(C)c(=O)n4C)C(=O)O)n[nH]2)c1 408634242 SPDUOQFMMQVGBZ-LSCVHKIXSA-N 467.507 2.897 0 40 JFAB COc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(Cl)cc3Cl)C2)cc1 408651378 DIELGKHCLFCCRZ-GFCCVEGCSA-N 480.304 2.677 0 40 JFAB COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccccc3OC)[C@@H]2c2ccc(OC)cc2)cc1 409059894 YIVULXXTBZFBRT-HTZJYPRQSA-O 460.510 2.729 0 40 JFAB O[C@]1(COc2ccc(Cl)cc2)COCCN(Cc2cccc(OCCN3CCOCC3)c2)C1 585281710 PWRQDOSSLAVQKN-VWLOTQADSA-N 477.001 2.693 0 40 JFAB CSCC[C@@H](NS(=O)(=O)c1cccc2nsnc12)C(=O)OCC(=O)c1ccc(C)cc1 3222038 MUVREFKARXIKIR-MRXNPFEDSA-N 479.605 2.826 0 40 JFAB CCOC(=O)c1c(CC(C)C)csc1NC(=O)COC(=O)CCNS(=O)(=O)c1ccccc1 8884154 WOMZLOPDEOFKCD-UHFFFAOYSA-N 496.607 2.974 0 40 JFAB COc1ccc(-n2ncc3c(O)nc(SCC(=O)N4CCN(c5ccccc5)CC4)nc32)cc1 9018898 MICSGEKDRQXYRY-UHFFFAOYSA-N 476.562 2.971 0 40 JFAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)N[C@@H](c2ccc(F)cc2)c2nccn2C)c1 9377756 HTVNHEMIFROTRC-SFHVURJKSA-N 450.923 2.982 0 40 JFAB O=C(NN1C(=O)NC2(CCCCC2)C1=O)C1CCN(C(=O)c2ccc(Br)cc2)CC1 9477531 MNRORHPDZHXMOH-UHFFFAOYSA-N 477.359 2.587 0 40 JFAB O=C(N[C@H](Cc1ccccc1)C(=O)OCn1nnc2ccccc2c1=O)OCc1ccccc1 9579995 KHJFXSBSONZKPV-JOCHJYFZSA-N 458.474 2.830 0 40 JFAB Cc1nnc(SCC(=O)NN2C(=O)N[C@](C)(CCc3ccccc3)C2=O)n1-c1ccccc1 9605269 PDRCGOKYCHHYPW-HSZRJFAPSA-N 464.551 2.642 0 40 JFAB O=C(c1ccc2c(c1)CCCC2)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9684415 OIQPVEBDDFXYNY-UHFFFAOYSA-N 456.564 2.873 0 40 JFAB CC[C@@]1(C)NC(=O)N(CC(=O)OCC(=O)N2N=C(c3ccc(C)cc3)C[C@@H]2c2ccco2)C1=O 9945832 ZCMMEXBGPDBASK-HOYKHHGWSA-N 466.494 2.529 0 40 JFAB COc1ccc(OC)c(N(CC(=O)NCCCN2CCCCC2)S(=O)(=O)c2ccccc2)c1 10277255 MPGMWFVJCQYQSC-UHFFFAOYSA-N 475.611 2.891 0 40 JFAB CCCC[C@@H](CC)CNc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@@H](O)COc1ccc(OC)cc1 10385877 SRDYTAZYNVVJKU-QZTJIDSGSA-N 487.601 2.511 0 40 JFAB C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NCc1ccc(COCC(F)(F)F)cc1 11483599 IYEBTVMUGLUMSO-ZDUSSCGKSA-N 455.458 2.509 0 40 JFAB COC(=O)c1sc(NC(=O)CNc2ccccc2C(=O)NCC(F)(F)F)c(C(=O)OC)c1C 11700992 JYHBEFSJQWAZCV-UHFFFAOYSA-N 487.456 2.972 0 40 JFAB CCCCn1c(COC(=O)CCc2nc(CCC)no2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 12581874 KTAMVFQOICSLDW-UHFFFAOYSA-N 494.552 2.746 0 40 JFAB CCOC(=O)C1=C(CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)NC(=O)N[C@H]1c1cccs1 13147940 UNQWNASIDYVKPX-UZLBHIALSA-N 493.545 2.564 0 40 JFAB CCOC(=O)CN(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCC1)c1ccccc1C 13506872 SKBXZCYLDNDZOW-QHCPKHFHSA-N 469.538 2.510 0 40 JFAB CC(=O)N[C@H](Cc1ccc(F)cc1)C(=O)NC1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 13565712 DEDLXTIDNDLOQJ-RUZDIDTESA-N 497.592 2.996 0 40 JFAB CC(=O)N[C@H](Cc1cccc(F)c1)C(=O)NC1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 13565730 GHTLIDOOHLDFLB-RUZDIDTESA-N 497.592 2.996 0 40 JFAB O=C(CSc1ccc2c(c1)OCCCO2)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 14120727 JJOVPSXLILWZGZ-UHFFFAOYSA-N 488.631 2.962 0 40 JFAB COc1ccc(CCN2C(=O)[C@@H]3[C@H]4CCCN4[C@]4(C(=O)Nc5c(Cl)cccc54)[C@@H]3C2=O)cc1OC 16025107 KSEXQRJSHRHGMD-CXLKWVGHSA-N 495.963 2.827 0 40 JFAB O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)NCc1ccc(Cl)cc1Cl 16428905 TZKGHVSIKDFKNC-UHFFFAOYSA-N 459.351 2.710 0 40 JFAB Cc1ccc(CNC(=O)Cn2c(CO)cnc2SCC(=O)N2CCc3ccccc32)cc1 17041400 UVDABMRSIBTWEZ-UHFFFAOYSA-N 450.564 2.682 0 40 JFAB CCOc1ccc(-n2nnc3c(N4CCN(C(=O)[C@H](C)Oc5ccccc5)CC4)ncnc32)cc1 17315352 BNHMPVHQTHPCGM-SFHVURJKSA-N 473.537 2.725 0 40 JFAB Cc1cc(NC(=O)[C@@H](C)Sc2nnc(CN3CCCCCC3=O)n2-c2cccnc2)no1 21604767 AAIIHLNYKHIFIW-OAHLLOKOSA-N 455.544 2.981 0 40 JFAB CCOC(=O)[C@@H]1CCCN(C(=O)CSc2nnc(COc3ccc(Cl)cc3)n2C)C1 29851109 PHQMWINYRRTBHC-CQSZACIVSA-N 452.964 2.941 0 40 JFAB Cc1nc2ccccc2nc1CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 32824303 NGZBUXTVYALGIM-KRWDZBQOSA-N 456.543 2.837 0 40 JFAB Cc1cccc2c(=O)n(CCCC(=O)O[C@@H](C)C(=O)c3ccc(NS(C)(=O)=O)cc3)cnc12 32850638 UNPHRGNTWVIJQJ-INIZCTEOSA-N 471.535 2.671 0 40 JFAB Cc1cc(NC(=O)CN2CCN(C(=O)c3nn(-c4ccc(F)cc4)c4c3CCCC4)CC2)no1 36408774 LNGFMNAISCTTEK-UHFFFAOYSA-N 466.517 2.583 0 40 JFAB CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2cccc(Cl)c2C)CC(=O)N3)CC1 38828333 MBPIJTKWXHRZQA-CQSZACIVSA-N 487.944 2.576 0 40 JFAB CC(=O)O[C@H]1CCC(C)(C)[C@]2(O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@H](Cc4occc4[C@@]3(C)O)[C@@]12C 38944336 ZMDJQZBKCANBDV-GZEDFXFRSA-N 492.565 2.642 0 40 JFAB biogenic,in-vitro CN(CC(=O)NN1C(=O)N[C@@](C)(CCc2ccccc2)C1=O)Cc1nc2ccccc2s1 57362884 KLZIBGDNQXETOS-QHCPKHFHSA-N 451.552 2.703 0 40 JFAB CCOC(=O)c1ccc(N2CCCN(C(=O)[C@@H]3CC(=O)N(c4ccc(C)cc4F)C3)CC2)nc1 58062697 XTSMUXLLTIWHEK-LJQANCHMSA-N 468.529 2.798 0 40 JFAB Cc1nc(CN2[C@@]3(CCN(C(=O)Cc4cccnc4)C3)c3ccccc3S2(=O)=O)cs1 96261968 SLUVLQWVTOVKTA-JOCHJYFZSA-N 454.577 2.721 0 40 JFAB COc1ccc([C@H]2Cn3nnc(C(=O)N4CCN(C(=O)c5ccc(F)cc5Cl)CC4)c3CO2)cc1 97943566 HRJSJQIFNLXFAR-OAQYLSRUSA-N 499.930 2.949 0 40 JFAB CCOC(=O)C1=NN(c2ccc(Br)cc2)[C@@H]2C(=O)N(c3ccccc3OC)C(=O)[C@H]12 100563799 HXAGEFPXZWAYMF-AEFFLSMTSA-N 472.295 2.755 0 40 JFAB COc1ccc(CC(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3ccccc3OC)n2C)cc1 107567676 DFDADFKTCBUOKX-HNNXBMFYSA-N 469.567 2.983 0 40 JFAB O=C(COc1ccc(I)cc1)NCc1cccc(CN2CCOCC2)c1 108637540 GBIRORRHKLCANS-UHFFFAOYSA-N 466.319 2.819 0 40 JFAB CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 225438898 ZNSWQSZSMCVMJA-OAQYLSRUSA-N 489.638 2.837 0 40 JFAB CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5c(CC)cccc54)[C@H]3C2=O)cc1 248266202 DWZCDFFQIFCPHF-ZAACQVCWSA-N 473.529 2.857 0 40 JFAB COc1ccc(CN(C(=O)CN(c2ccc(F)cc2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1 260861015 BHTPZUQRICEXLI-GOSISDBHSA-N 493.601 2.790 0 40 JFAB CCc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCCCOC)CC3=O)cc2)cc1 408615298 ONCVWFLEDAVETD-IBGZPJMESA-N 453.539 2.772 0 40 JFAB Cc1ccc(N(CC(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)S(C)(=O)=O)cc1Cl 408626923 YHFGPYVXTVSNGK-KRWDZBQOSA-N 479.986 2.962 0 40 JFAB COc1ccc(CN2CCOC[C@](O)(COc3cc(F)cc(F)c3)C2)cc1OCCn1ccnc1 585288233 ZACNKMBJKUEHEU-VWLOTQADSA-N 489.519 2.891 0 40 JFAB CCN(CC)C(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1CC 879235 JXWQRBZQAJHECX-UHFFFAOYSA-N 451.618 2.710 0 40 JFAB CN(C)c1ccc(NC(=S)N[C@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5ccco5)n4)CO[C@H]23)cc1 5396868 HZNJGMYHXIMXGU-FMWKFLBASA-N 466.567 2.736 0 40 JFAB biogenic,in-vitro Cc1c(CC(=O)N[C@@H](CCCNC(N)=O)C(=O)O)c(=O)oc2cc3c(cc12)CCC1(CCCCC1)O3 8765278 SVWSDCMKKYMTDT-IBGZPJMESA-N 499.564 2.690 0 40 JFAB biogenic Cc1c(C)c(C)c(S(=O)(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)s2)c(C)c1C 8852016 RZXVYWCDRSWAFU-UHFFFAOYSA-N 472.654 2.790 0 40 JFAB C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)C(=O)NCc1ccccc1Cl 9059507 XTWQCLLYZCDPEH-HNNXBMFYSA-N 481.977 2.701 0 40 JFAB O=C(c1cccc(S(=O)(=O)N2CCCC2)c1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 9337554 HAXNNZONOAXLCN-UHFFFAOYSA-N 454.552 2.591 0 40 JFAB CCn1c(CSc2nnnn2C[C@H]2CCCO2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 9337966 PBDMXANCDUTFCY-MRXNPFEDSA-N 491.643 2.689 0 40 JFAB CCCS(=O)(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)C[C@@H]1c1ccc(OC)cc1 9380914 DYNOVCDVTFCSPC-HXUWFJFHSA-N 451.570 2.958 0 40 JFAB COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)COC(=O)c2cc(=O)[nH]c(=O)[nH]2)cc1 9491019 REXDKORCQUBNSB-QHCPKHFHSA-N 498.495 2.760 0 40 JFAB C[C@@H]1CN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCCSc2nc3ccccc3s2)C[C@@H](C)O1 9518745 MJQVWOUJYJEJRQ-ZIAGYGMSSA-N 486.623 2.829 0 40 JFAB CC(C)n1ncc2cc(NC(=O)C3CCN(C4=NS(=O)(=O)c5ccccc54)CC3)cnc21 9592191 OCBGJSFAFMFTFG-UHFFFAOYSA-N 452.540 2.812 0 40 JFAB CC(=O)c1ccc(OCC(=O)OCC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 9663342 SRWUWTMDFNHHNW-UHFFFAOYSA-N 459.520 2.869 0 40 JFAB Cc1cn2c3c(=O)n(CC(=O)c4ccc(Cl)cc4)c(=O)n(C)c3nc2n1Cc1ccco1 9713191 LLFBPPXIAWNUPS-UHFFFAOYSA-N 451.870 2.635 0 40 JFAB O=C(CSc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1)N1CCN(c2ncccn2)CC1 9789146 LZYNHAPVUGDWAF-UHFFFAOYSA-N 496.616 2.623 0 40 JFAB Cc1cc(C)cc(-n2nnnc2SCC(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)c1 9865448 APVGNRDMEFBGGS-IBGZPJMESA-N 471.608 2.587 0 40 JFAB COc1cc2ncn(CCCC(=O)N3CCC(NC(=O)c4ccccc4)CC3)c(=O)c2cc1OC 10783449 QJQLHWJSFSPXBQ-UHFFFAOYSA-N 478.549 2.615 0 40 JFAB O=C(Cn1c(=O)n2nc(-c3cccnc3)nc2c2c3c(sc21)CCCC3)NCc1ccco1 12406557 XIUUNJYEOPFILE-UHFFFAOYSA-N 460.519 2.956 0 40 JFAB COc1ccc([C@H](CNC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)N2CCOCC2)cc1 12632186 SJOYKSWYSBJYSI-DEOSSOPVSA-N 499.589 2.570 0 40 JFAB CC(=O)Nc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1Cl 12738062 ORICREQHJXZWCD-UHFFFAOYSA-N 467.931 2.767 0 40 JFAB COCCCN(C(=O)c1ccc(OC(F)(F)F)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12778066 BWNKSMBLXHQAHX-UHFFFAOYSA-N 492.454 2.749 0 40 JFAB Cc1[nH]c(=O)sc1S(=O)(=O)N1CCN(C(=O)c2cc3c(s2)-c2ccccc2OC3)CC1 12852512 FTIVZNXFRXXGIG-UHFFFAOYSA-N 477.589 2.512 0 40 JFAB O=C(CCNC(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)NCCc1c[nH]c2ccccc12 12898259 IDLACEIQUVFNKD-UHFFFAOYSA-N 486.576 2.866 0 40 JFAB biogenic O=C(Cc1csc(-c2cccs2)n1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1O 12993150 OZBJHLCHDAXWOM-UHFFFAOYSA-N 465.578 2.779 0 40 JFAB COc1cccc(C[C@@H](NC(C)=O)C(=O)NC2CCN(C(=O)Nc3ccc(C)cc3)CC2)c1 13085121 BKAYJRJNBXDQGP-HSZRJFAPSA-N 452.555 2.864 0 40 JFAB O=C1CN(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc3c(c2)OCO3)c2ccccc2N1 13549256 OUHRNCQZOPHBDS-FQEVSTJZSA-N 472.501 2.811 0 40 JFAB COC(=O)C1=C(CN(C)CCc2ccc(OC)c(OC)c2)NC(=O)N[C@@H]1c1cccc(OC)c1 13565851 BVUZFQKHDXZHMI-HSZRJFAPSA-N 469.538 2.668 0 40 JFAB Cc1cccc(N2CCN(S(=O)(=O)c3ccc4oc(=O)c5ncn(C)c5c4c3)C[C@H]2C)c1 13809679 VLGLAQZGDUDIGU-MRXNPFEDSA-N 452.536 2.888 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@@](CC)(c3ccccc3)C2=O)cc1 14167962 XYZYTXGDVADDQY-QHCPKHFHSA-N 472.567 2.513 0 40 JFAB Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N1CCN(C(=O)CCNC(=O)C(C)(C)C)CC1 14253179 NUKOWMOHIVTQMT-UHFFFAOYSA-N 465.660 2.986 0 40 JFAB COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)C)c1 14885959 HWGBEEPYCGRLNB-GOSISDBHSA-N 463.943 2.586 0 40 JFAB Cc1c(O)ccc2c(COC(=O)[C@@H]3CCCN(C4=NS(=O)(=O)c5ccccc54)C3)cc(=O)oc12 19629041 RIGRNQZFGQJYEJ-OAHLLOKOSA-N 482.514 2.711 0 40 JFAB COc1ccccc1NC(=O)C1=C(C)Nc2nnnn2[C@H]1c1cc(OC)c(OC)c(OC)c1 20133800 ULXWIXQIUPDDAY-IBGZPJMESA-N 452.471 2.635 0 40 JFAB COc1ccc(Cl)cc1NC(=O)CSc1nc(=O)n(CCCN2CCOCC2)c2c1CCC2 22908945 NYIMHWWWBDYWCR-UHFFFAOYSA-N 493.029 2.847 0 40 JFAB COc1ccc(OCCN2CCN(C(=O)c3ccc(S(=O)(=O)NCc4ccco4)cc3)CC2)cc1 23641548 LTSLKOYOCYAIRJ-UHFFFAOYSA-N 499.589 2.604 0 40 JFAB COc1ccc(C(=O)N2CCN(Cc3nc(N)c4ccccc4n3)CC2)cc1Br 24991666 JWWUTFMFJUFGPE-UHFFFAOYSA-N 456.344 2.941 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)C3CCN(C(=O)c4ccco4)CC3)cc2)C[C@@H](C)O1 26768549 REXOLXULKCYWFX-CALCHBBNSA-N 475.567 2.568 0 40 JFAB NC(=O)N[C@H](CC(=O)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1)c1ccccc1Cl 32983718 JSZIVXRBTJRXBQ-QGZVFWFLSA-N 485.393 2.626 0 40 JFAB Cc1cccc(Oc2nccn3c(=O)n(CC(=O)N4CCN(c5ccc(F)cc5)CC4)nc23)c1C 33309013 IHBDRXXTJGBAOW-UHFFFAOYSA-N 476.512 2.788 0 40 JFAB Cc1ccc(NC(=O)CN2CCN(C(=O)CCS(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 34889501 ZIOAPXYRMKMYCO-UHFFFAOYSA-N 463.987 2.595 0 40 JFAB O=C(CN1CCN(C(=O)c2cnn(-c3ccccc3)n2)CC1)Nc1ccc(OC(F)(F)F)cc1 35380368 UFMBPVVVSWVRJI-UHFFFAOYSA-N 474.443 2.562 0 40 JFAB Cc1ccc(C)c(Cn2c(N3CCN(Cc4ccccc4F)CC3)nc3c2c(=O)[nH]c(=O)n3C)c1 56952682 QRPKGQBIILZFOW-UHFFFAOYSA-N 476.556 2.550 0 40 JFAB CCOC(=O)c1cc(CC)sc1NC(=O)c1cccc(CN2CCS(=O)(=O)CC2)c1 58153589 WLPYQLONIUTQDD-UHFFFAOYSA-N 450.582 2.970 0 40 JFAB CCN(CC)C(=O)CSc1nnc(SCCCCCn2nnc(-c3ccccc3)n2)n1N 58356232 FMOXTRCIYFLQNA-UHFFFAOYSA-N 475.648 2.569 0 40 JFAB CC[C@H](C)C(=O)N1CSC[C@H]1C(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCCCC2)c1 58394344 YJRXQRGBYBJROX-RDJZCZTQSA-N 469.629 2.756 0 40 JFAB C[C@H]1CCCC[C@]12NC(=O)N(CN1CCN(CC(=O)Nc3ccccc3C(F)(F)F)CC1)C2=O 95356691 TWULPXHYFXWHPM-AOMKIAJQSA-N 481.519 2.720 0 40 JFAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3nc(CN4CCC[C@H](C)C4)cs3)C2=O)cc1 105558155 PHRSHCSNMXJTSO-WNSKOXEYSA-N 471.583 2.789 0 40 JFAB COc1cccc(OCCNC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)c1 223996026 LBZMVXQAKNXLKV-HSZRJFAPSA-N 468.531 2.847 0 40 JFAB COc1ccc(-c2noc(CNS(=O)(=O)c3nnc(NC(=O)c4ccc(C)cc4)s3)n2)cc1 224185208 ZGYXTOFEBPXBTR-UHFFFAOYSA-N 486.535 2.636 0 40 JFAB COc1ccc2cc(S(=O)(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc2c1 225498272 VNJNMVXNPOPBRL-UHFFFAOYSA-N 462.549 2.670 0 40 JFAB CCc1ccccc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@H](C)C(=O)NC)S(C)(=O)=O 260762638 QTXJWQFTFNSMMT-MRXNPFEDSA-N 466.003 2.832 0 40 JFAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 260884699 JJDKSABAFRKRDK-OALUTQOASA-N 475.611 2.793 0 40 JFAB CCOc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)cc1 408612033 XZYXPKZZIMGWEH-UHFFFAOYSA-N 454.932 2.777 0 40 JFAB O=C(O)COc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)C1=O 409198358 DOYVJVCXIWEZCG-GIJQJNRQSA-N 470.459 2.596 0 40 JFAB O=C(CN1CCC2(CCCCc3ccccc3OCCNC2=O)CC1)NCCc1nccs1 643558190 GWKNDALMXWJVOQ-UHFFFAOYSA-N 470.639 2.806 0 40 JFAB Cc1cnc(Nc2cccc([C@H]3CN(C(=O)CCc4ccc(S(N)(=O)=O)cc4)CCO3)n2)s1 2037834697 DMRGJMQCDCFXHZ-LJQANCHMSA-N 487.607 2.770 0 40 JFAB COc1ccc(N(C(=O)Cn2nnnc2N)C2(C(=O)Nc3ccccc3C)CCCCC2)cc1 719278 JDSOVZLDOQVRFF-UHFFFAOYSA-N 463.542 2.947 0 40 JFAB CCOC(=O)C1=C2c3ccccc3N[C@@H]2N(C(=O)OCC)N(C(=O)OCC)[C@@H]1C(=O)OCC 1709038 UYHFUNJCLNLAEO-ZWKOTPCHSA-N 461.471 2.532 0 40 JFAB CCOc1ccc(-c2nnc(SCC(=O)Nc3cc(NC(C)=O)ccc3OC)n2N)cc1 2372106 SUQDWWFPODGYRZ-UHFFFAOYSA-N 456.528 2.755 0 40 JFAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)CN1C(=O)c2ccccc2S1(=O)=O 3347155 FGAFRHSZIGPCLM-UHFFFAOYSA-N 458.414 2.514 0 40 JFAB COc1ccc(N2C(=O)C=C(NC3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)C2=O)cc1 8771782 YCNRFDWDYSDISS-UHFFFAOYSA-N 475.954 2.549 0 40 JFAB O=C(O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)n1c(O)nc2ccccc2c1=O 8995577 FYNGRNBKCHMREL-FCHUYYIVSA-N 457.486 2.698 0 40 JFAB biogenic CCn1c(SCC(=O)Nc2cc(Cl)ccc2-n2cncn2)nc2cc(S(N)(=O)=O)ccc21 9056865 SBOYGGLJVRHYGO-UHFFFAOYSA-N 491.986 2.669 0 40 JFAB CC(=O)Nc1ccc(-n2c(-c3ccc(Cl)cc3)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1 9209914 ZTHJQGDCWNVANP-UHFFFAOYSA-N 462.897 2.954 0 40 JFAB COc1ccc(-c2cc(-c3nnc(SCC(=O)Nc4ccc(NC(C)=O)cc4)n3N)[nH]n2)cc1 9453499 JSRNPRYRSXHXHA-UHFFFAOYSA-N 478.538 2.747 0 40 JFAB CCCCn1c(N)c(N(CC)C(=O)Cc2csc(-c3ccc(OC)c(OC)c3)n2)c(=O)[nH]c1=O 9493235 ASSDOPSKGZSDKV-UHFFFAOYSA-N 487.582 2.655 0 40 JFAB Cc1ccccc1NC(=O)C[C@H]1C(=O)Nc2ccccc2N1CCOc1ccc(S(N)(=O)=O)cc1 9602491 RHMQAMFTGMIXLJ-QHCPKHFHSA-N 494.573 2.877 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)c1 9632175 WCUXGLIUMZCCRI-UHFFFAOYSA-N 468.503 2.912 0 40 JFAB CC(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)CC1 9670952 HKXCELLTEYPJAY-UHFFFAOYSA-N 455.458 2.811 0 40 JFAB O=C(NCCc1cccs1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9727581 GZYRZCXVROPYCL-UHFFFAOYSA-N 450.582 2.669 0 40 JFAB COc1ccc(NCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)cc1Cl 11257155 UTJBSPHGBSGVFB-UHFFFAOYSA-N 463.987 2.782 0 40 JFAB CCc1cc(=O)oc2c(C)c(O[C@H](C)C(=O)NCC(=O)N3CC[C@@]4(O)CCCC[C@@H]4C3)ccc12 11866988 YAQVVCZXSMJVCM-AZZGJVAJSA-N 470.566 2.701 0 40 JFAB COc1ccccc1OCC(=O)Nc1cc(C)nn1-c1nc2c(cnn2-c2ccccc2)c(=O)[nH]1 12444280 BDOAZFSLYRVWQB-UHFFFAOYSA-N 471.477 2.629 0 40 JFAB CCn1c(SCC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)nc2ccccc21 12601429 PFYQUAWZMQNJFY-UHFFFAOYSA-N 472.615 2.926 0 40 JFAB Cc1ccccc1-n1ccnc1SCC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 12604467 XKYRGHQDARIBQR-UHFFFAOYSA-N 470.620 2.947 0 40 JFAB CCOc1ccc(NC(=O)/C=C/c2cc(OC)c3c(c2)OCCO3)cc1S(=O)(=O)N(C)C 12778065 NHZWGMIRANQOAR-RMKNXTFCSA-N 462.524 2.767 0 40 JFAB O=C(NCc1ccccc1CS(=O)(=O)N1CCOCC1)c1ccc(OC(F)(F)F)cc1 12996420 OCJFPHRFCYFONM-UHFFFAOYSA-N 458.458 2.677 0 40 JFAB COc1ccccc1[C@@H](C)NC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 13130762 ROBGSHWIQJKUCK-QGZVFWFLSA-N 494.013 2.839 0 40 JFAB CC[C@H](c1nnnn1CCc1ccccc1)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 13496039 QZLQOJYFXFPJBJ-JOCHJYFZSA-N 490.564 2.822 0 40 JFAB CC(C)(C)N1C(=O)[C@@H]2[C@@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C1=O 16025114 SXZSKKHMFRXSMB-SXTKOZQMSA-N 453.926 2.807 0 40 JFAB COc1cc(C(=O)Oc2coc(CSc3nnc(NC(C)=O)s3)cc2=O)cc(OC)c1OC 16047731 FTQIIYKJEAPLJT-UHFFFAOYSA-N 493.519 2.987 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)CC(=O)NC[C@H](O)Cn2c3ccccc3c3ccccc32)cc1 17043633 IDEQNQCBQSPAGE-IBGZPJMESA-N 465.575 2.901 0 40 JFAB C[C@@H](C(=O)NC1CCCC1)N(C(=O)C[S@@](=O)CC(=O)Nc1ccc(F)cc1)C1CCCC1 19941202 SNYPRKHCNLAHBP-MWOWJKGTSA-N 465.591 2.731 0 40 JFAB CCOc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(CCN3CCOCC3)CC(=O)N21 20412790 XOIUCEFFEGASPD-WNCULLNHSA-N 488.588 2.584 0 40 JFAB biogenic CC1CCN(C(=O)COC(=O)c2cccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)c2)CC1 20969446 LVPLHPPDKJUSEC-UHFFFAOYSA-N 499.633 2.608 0 40 JFAB CCN(Cc1ccc(Cl)s1)C(=O)[C@H](CCS(C)(=O)=O)N1C(=O)c2ccccc2C1=O 21598564 PLGBYQXTMMHGHK-INIZCTEOSA-N 468.984 2.850 0 40 JFAB COC(=O)c1c(C)[nH]c(C(=O)CSc2ccc(S(=O)(=O)N3CCCCC3)cn2)c1C 22217766 RDNZGXHWZBWYCU-UHFFFAOYSA-N 451.570 2.963 0 40 JFAB Cc1cc2nc(C)c(CCC(=O)O[C@@H](C)C(=O)NCC(=O)Nc3ccc(F)c(F)c3F)c(C)n2n1 26199532 LTUAOTUFXGDHQS-AWEZNQCLSA-N 491.470 2.691 0 40 JFAB COc1cc2c(cc1OC)CN(C(=O)CCCN(C)S(=O)(=O)c1ccc(F)cc1)CC2 31208869 PTCBMMFWNTWRJY-UHFFFAOYSA-N 450.532 2.829 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccn3)c(=O)n2[C@H]1c1ccccc1OC(C)C 33147628 BOWOXVCGWUSGBL-FGGAIWKESA-N 463.559 2.981 0 40 JFAB Cc1cc(Cl)cc2c1NC(=O)[C@@]21N[C@H]([C@@H](C)O)[C@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]21 35374652 PQBZPXSNEYDBOO-KEIGDMNJSA-N 474.344 2.603 0 40 JFAB COc1ccc(C(=O)OCc2cc(=O)n3oc(C)cc3n2)cc1NC(=O)COc1ccccc1 41089546 NFSIXSHLOCCAJF-UHFFFAOYSA-N 463.446 2.979 0 40 JFAB COc1ccc(S(=O)(=O)NCc2ccc(CN3CCCCC3)cc2)cc1C(=O)N1CCOCC1 44874467 JLKNBAMFPGPAGW-UHFFFAOYSA-N 487.622 2.632 0 40 JFAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CN(CCC)[C@H](C)C(=O)Nc1ccccc1)n2CC 58157364 RQJDFOSNMGYABM-QGZVFWFLSA-N 454.575 2.946 0 40 JFAB O=C(Nc1ccc2c(c1)C(=O)N1CCC[C@H]1C(O)=N2)c1cccc(S(=O)(=O)N2CCCC2)c1 95473683 COPVVBGKEMDXJJ-FQEVSTJZSA-N 468.535 2.930 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 222370097 AYFGLEYVQWXAEG-QGZVFWFLSA-N 466.003 2.886 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 223214122 BRUSXARGOAYUNM-FQEVSTJZSA-N 463.575 2.762 0 40 JFAB Cc1ccc(-c2noc(CNS(=O)(=O)c3nnc(NC(=O)c4cccc(C)c4)s3)n2)cc1 223878734 YLJKHAUJSRTNPH-UHFFFAOYSA-N 470.536 2.936 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 225478812 KRWADHIZAHYEJK-INIZCTEOSA-N 496.427 2.687 0 40 JFAB CC(C)NS(=O)(=O)c1ccc(OCC(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1 408596960 VHCPQZLCXLJEAR-RMKNXTFCSA-N 457.596 2.610 0 40 JFAB Cc1cccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NC[C@H]4CCCO4)CC3=O)cc2)c1 408615067 LMIGOGYXFMHVNR-XMSQKQJNSA-N 451.523 2.661 0 40 JFAB Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)Nc1ccc(Br)cc1 408623625 PDZDPXJIPOMCIP-UHFFFAOYSA-N 469.357 2.796 0 40 JFAB Cc1c(Br)ccc(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1C 408667463 UBGAPQXZNNXNAC-JCNUMZABSA-N 475.339 2.743 0 40 JFAB C[C@H](C(=O)Nc1ccccc1C(=O)N1CCCCC1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 408704326 LZUXLCPZXFXKAL-QGZVFWFLSA-N 487.578 2.877 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(=O)O)cc3)c(=O)n2[C@@H]1c1cccc(OC)c1 408833183 ZSHCNZSEIZTNRA-JAORQVBISA-N 478.526 2.505 0 40 JFAB Cc1nc(CN2CC[C@]3(CN(C(=O)c4cc[nH]n4)C[C@H]3c3cn(C(C)C)cn3)C2=O)cs1 585106474 SIQIMSCHNUCAJE-HTAPYJJXSA-N 453.572 2.611 0 40 JFAB CC(C)c1ccc(-n2ccn(Cc3cn(C[C@H]4CC(=O)N(Cc5ccccc5)C4)nn3)c(=O)c2=O)cc1 1889023467 CPCUQLPKMYUREM-QFIPXVFZSA-N 498.587 2.811 0 40 JFAB Cc1ccccc1NC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1F 1422093 MFIAXBKBJVTQRN-UHFFFAOYSA-N 467.526 2.660 0 40 JFAB CCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nnc1-c1ccc(Cl)cc1 3498917 VVWWNNCNCPZRBO-UHFFFAOYSA-N 451.961 2.997 0 40 JFAB Cn1c(=O)n(CCN2CCCCC2)c(=O)c2c1nc1n2CCCN1c1ccc(Br)cc1 8778509 GSCIKYGCUBBIPA-UHFFFAOYSA-N 487.402 2.687 0 40 JFAB CCOc1cccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2[C@H]2CCS(=O)(=O)C2)c1 8845770 BVRLSUVVYVUGBK-OYHNWAKOSA-N 453.520 2.913 0 40 JFAB COc1ccc(N2CCn3c2nc2c3c(=O)n(Cc3c(F)cccc3Cl)c(=O)n2C)cc1 9123874 QLVAXXWUMYAPSI-UHFFFAOYSA-N 455.877 2.898 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)N[C@]2(C(F)(F)F)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1 9184486 NXNTXAZBIQNYIU-QGZVFWFLSA-N 490.847 2.592 0 40 JFAB CCc1ccc(N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)NC[C@H]4CCCO4)cc3)CC2=O)cc1 9191116 WVZIFWKCYKBFEK-GHTZIAJQSA-N 471.579 2.698 0 40 JFAB CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCc1cc(=O)n2cc(Br)ccc2n1 9316481 XIBCMMSOXCUHKH-IBGZPJMESA-N 458.312 2.955 0 40 JFAB CCN(C[C@@H]1COc2ccccc2O1)C(=O)CN1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 9388065 VIUWGQIJIPVZPQ-HXUWFJFHSA-N 481.549 2.754 0 40 JFAB Nc1cc(=O)nc(SCC(=O)N2CCN(c3ccccc3)CC2)n1-c1ccc(Cl)cc1 9518804 JEYUJFIJLULUAU-UHFFFAOYSA-N 455.971 2.909 0 40 JFAB COc1ccccc1NC(=O)C(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1 9744475 YGVNOTRZUXCWBM-KRWDZBQOSA-N 463.531 2.523 0 40 JFAB COc1ccccc1NC(=O)C(=O)NCC[C@H]1CCCCN1S(=O)(=O)c1ccc(C)cc1 9745303 BFXWORFPSBIKRG-GOSISDBHSA-N 459.568 2.692 0 40 JFAB COc1cccc(-n2nnc3c(N4CCN(C(=O)c5ccc(OC(C)C)cc5)CC4)ncnc32)c1 9850730 BRDAAOSWZFKKFP-UHFFFAOYSA-N 473.537 2.969 0 40 JFAB O=C(N[C@H](Cc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccccc1 9869274 QRWCRUICIHFXLX-XMMPIXPASA-N 477.586 2.561 0 40 JFAB Cc1nn(CC(C)C)c(C)c1CC(=O)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 9916290 UMGHVZGNFDUKQI-UHFFFAOYSA-N 454.543 2.510 0 40 JFAB COC(=O)C1=C(C(=O)c2ccc(Br)cc2)[C@H](c2ccccc2F)n2nnnc2N1 10232001 MOXMSQWQOAEQEW-INIZCTEOSA-N 458.247 2.900 0 40 JFAB O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NCc1ccccc1CN1CCCCC1 10281775 DFVYTHXAVAYTBW-UHFFFAOYSA-N 485.650 2.942 0 40 JFAB C[C@@H]1CN(C(=O)Cn2cc(S(=O)(=O)CC(=O)N(C)c3ccccc3)c3ccccc32)C[C@@H](C)O1 10460846 RKXJQPKBBBZAEX-RTBURBONSA-N 483.590 2.714 0 40 JFAB CCCCN(C(=O)COC(=O)c1ccc(C)c(NC(=O)c2ccco2)c1)[C@@H]1CCS(=O)(=O)C1 11286235 MROKDQZIHCWVQV-GOSISDBHSA-N 476.551 2.813 0 40 JFAB COc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)NCCc3nnc4ccccn34)c2)cc1 11547078 OCNHCYUPVJZESP-UHFFFAOYSA-N 465.535 2.820 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N[C@@H](c2ccc(Cl)cc2)c2nccn2C)CC1 12547824 RORAOGWWENDPIY-IBGZPJMESA-N 492.001 2.985 0 40 JFAB Cc1ccccc1Nc1nc(N)nc(CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCCCO4)C2=O)n1 12552000 IAVIFZULBUBHIF-DEOSSOPVSA-N 475.509 2.634 0 40 JFAB COc1cc([C@@H]2[C@@H](C(=O)OCC(C)C)C(=O)C[C@@](C)(O)[C@@H]2C(=O)OCC(C)C)ccc1O 12661319 FJZKABHJGTZDRK-MDAIXWLXSA-N 450.528 2.839 0 40 JFAB O=C(c1ccc(S(=O)(=O)NCc2ccco2)cc1)N1CCN(Cc2ccc3c(c2)CCO3)CC1 12694439 CFYHPOUNFLFPGK-UHFFFAOYSA-N 481.574 2.651 0 40 JFAB CCN1CCN(c2ccc(NC(=O)[C@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)cc2C)CC1 12769962 JPSBVDLTFIXOHH-IBGZPJMESA-N 464.566 2.900 0 40 JFAB CCOC(=O)C1=C(C)N([C@H]2CCS(=O)(=O)C2)C(=O)N[C@H]1c1ccccc1Br 12856663 OZXGMUGDVGFPFB-LRDDRELGSA-N 457.346 2.540 0 40 JFAB C[C@@H](c1nc2ccccc2c(=O)[nH]1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 12886989 OXHRLBHMXNHLJU-AWEZNQCLSA-N 477.384 2.753 0 40 JFAB CC1CCC2(CC1)NC(=O)N(CC(=O)N1CCN(Cc3ccc(C(F)(F)F)cc3)CC1)C2=O 12973679 LGZQIRGPFWWYDC-UHFFFAOYSA-N 466.504 2.850 0 40 JFAB CC[C@H](C(=O)Nc1ccccc1C(=O)NCCOC)N(c1ccc(Cl)cc1)S(C)(=O)=O 13686324 OPNAGICTAZDFFF-LJQANCHMSA-N 467.975 2.900 0 40 JFAB CC(C)N(Cc1ccccc1)S(=O)(=O)c1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1 13721758 AODTXBMFFNSOKB-UHFFFAOYSA-N 450.582 2.989 0 40 JFAB COc1ccc(CC(=O)N2CCN(c3nc4sc5c(c4c(=O)n3C)CCCC5)CC2)cc1 13727813 YJOYRKHDAPTXEG-UHFFFAOYSA-N 452.580 2.774 0 40 JFAB COc1ccc(OC)c2sc(N(Cc3cccnc3)C(=O)C3CCN(S(C)(=O)=O)CC3)nc12 13789134 HGWHGEGCFWWIHC-UHFFFAOYSA-N 490.607 2.913 0 40 JFAB C[C@@]1(c2cc3ccccc3o2)NC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)C1=O 15397524 GJNDNLBRRHVRFL-DEOSSOPVSA-N 496.545 2.623 0 40 JFAB COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)Cn3c(C)cc4ccccc43)CC2)c1 16498027 JBBWOMCJQNPJED-UHFFFAOYSA-N 457.552 2.500 0 40 JFAB O=C(O)CNC(=O)c1ccccc1S[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O 16713233 YNHGFIDHKYUQGY-OAHLLOKOSA-N 463.309 2.688 0 40 JFAB CCCOc1ccc(N2C(=O)C[C@@H](N3CCC(Nc4ccc(F)cc4)(C(N)=O)CC3)C2=O)cc1 18217985 CTOGVCUHBQUUNS-OAQYLSRUSA-N 468.529 2.678 0 40 JFAB CCCn1c(N2CCN(C(=O)c3ccccc3OC)CC2)nc2cc3c(cc2c1=O)OCCO3 28555968 MCYVWXWPTJQZRQ-UHFFFAOYSA-N 464.522 2.549 0 40 JFAB O=C(NCCCN1CCc2ccccc2C1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 29837975 MJYYPMCQFSNLOK-UHFFFAOYSA-N 459.587 2.791 0 40 JFAB COC(=O)[C@@H]1CN(C(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC[C@@H]3C)c2)c2ccccc2O1 32983159 HHSHKGYPBHLRQM-KKSFZXQISA-N 488.562 2.839 0 40 JFAB C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)NCC[C@@](O)(c2nccn2C)C(F)(F)F)cc1 48312495 YKHGJHHMFAIDPP-FOIQADDNSA-N 488.532 2.553 0 40 JFAB CCN(c1ccc(C(=O)N(Cc2ccccc2)c2c(N)n(CCOC)c(=O)[nH]c2=O)cc1)C(C)C 58053560 BDZCSFVLANUDKT-UHFFFAOYSA-N 479.581 2.847 0 40 JFAB COc1cc2c(cc1OC)CC(=O)N(CC(=O)Nc1n[nH]c(Cc3cc(F)cc(F)c3)n1)C=C2 96224025 QQFFLTCKGAYACI-UHFFFAOYSA-N 469.448 2.685 0 40 JFAB COc1ccc(/C=C2/SC(=O)N(CCNC(=O)[C@@H]3CC(=O)Nc4ccccc43)C2=O)cc1 96936010 RSFUHYTXMUUKEU-MIQLPHMESA-N 451.504 2.974 0 40 JFAB Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)NCc2ccc(-n3ccnc3)cc2)s1 223427778 HIVCRESVZHRWPT-UHFFFAOYSA-N 454.537 2.763 0 40 JFAB CCn1c(=O)sc2cc(NC(=O)c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3C)ccc21 225114294 ZCVMORPEHLUUHD-UHFFFAOYSA-N 474.608 2.580 0 40 JFAB COc1cc(CN(C)C(=O)CN(C)S(=O)(=O)c2cc(C)ccc2C)cc(OC)c1OC 225927824 JHAOTLOOKLBXJX-UHFFFAOYSA-N 450.557 2.608 0 40 JFAB CC(C)CN1CCC2(CCCN(C(=O)Cc3cccc(F)c3)[C@H]2CNS(C)(=O)=O)CC1 306126244 DQRMUMRCRRFNIP-NRFANRHFSA-N 453.624 2.647 0 40 JFAB CCCNC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(I)cc1 408992897 UXLREFGALPBJSS-QGZVFWFLSA-N 472.348 2.707 0 40 JFAB COC(=O)COc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc1Br 409135402 VDRFVJIYHPAUAA-ONNFQVAWSA-N 464.677 2.775 0 40 JFAB CCOC(=O)Cn1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c2ccccc21 409211993 PLUPQNXRVXUFML-YBFXNURJSA-N 464.453 2.875 0 40 JFAB COc1cc([C@@H](CC(=O)N[C@@H](c2ccccc2)c2ncn(C)n2)c2oc(C)cc(=O)c2O)ccc1O 524731041 IHPVLQIXBPDQOF-JPYJTQIMSA-N 490.516 2.924 0 40 JFAB biogenic COc1ccc(CN2CCOC[C@](O)(COc3ccc(C)cc3)C2)cc1OCCn1cccn1 585273763 UHFKVAGLVQDZDI-SANMLTNESA-N 467.566 2.921 0 40 JFAB CC(C)CC(=O)N1CCCN(C(=O)c2ccnc(N3CCOCC3)c2)CCNCc2ccccc21 643557588 QJKVQCCRLMUAFO-UHFFFAOYSA-N 479.625 2.933 0 40 JFAB CN(Cc1ccccc1NC(=O)NC[C@@H]1CC[C@@H](C(N)=O)O1)C(=O)c1cc2ccccc2o1 1669100343 MZCRINVCZQHRIJ-PXNSSMCTSA-N 450.495 2.859 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@@H]1c1ccccc1F 911643 OLPHNQLFUPGOPG-CNSVBDKNSA-N 452.507 2.946 0 40 JFAB CS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)OCC(=O)Nc1nc(-c2ccc(F)cc2)cs1 3263878 OIXKRHCCJFLDGC-IBGZPJMESA-N 489.550 2.817 0 40 JFAB CC(C)[C@@H](NS(=O)(=O)c1c(Cl)cccc1Cl)C(=O)OCC(=O)NCC(F)(F)F 3333880 ZIDAWNAOWUENQL-GFCCVEGCSA-N 465.277 2.518 0 40 JFAB COc1ccc(/C=C/C(=O)N[C@@H]2CCCc3ccccc32)cc1S(=O)(=O)N1CCOCC1 3428338 OLBFSLCRSJSXLB-XMZCSZCVSA-N 456.564 2.923 0 40 JFAB O=C(Nc1ccc(-n2cnnn2)cc1)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 3447763 OCKKEUMOQQHCRW-UHFFFAOYSA-N 460.519 2.662 0 40 JFAB O=S(=O)(N[C@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4cccs4)n3)CO[C@H]12)c1cccc2cccnc12 5433865 NXOIVYSVGPEPFQ-PEYKTXOXSA-N 495.586 2.679 0 40 JFAB biogenic,in-vitro CCN(CC)CCCNC(=S)N(CCN1CCOCC1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 6193094 QZOMVXKDWWVYFT-UHFFFAOYSA-N 487.714 2.886 0 40 JFAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCCO4)C2=O)cc1 8735961 TYRZDEYKPIRYCN-IBVKSMDESA-N 479.533 2.987 0 40 JFAB O=C([C@H]1CN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)c2ccccc2O1)N1CCCCC1 8756642 UOEOADXFRVBUMZ-JOCHJYFZSA-N 469.563 2.782 0 40 JFAB O=C(/C=C/c1cnn(-c2ccccc2)c1)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 8944382 UWXKLDBPUKLPEY-RMKNXTFCSA-N 456.499 2.684 0 40 JFAB COc1ccc(C(=O)NCc2nnc(S[C@H](C)C(=O)Nc3nc(C)c(C)s3)n2C)cc1 9095897 WBSAVBAUJHGKNG-CYBMUJFWSA-N 460.585 2.946 0 40 JFAB CCOc1ccccc1N1CCN(C(=O)CCc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)CC1 9208704 WVENCSKDLHFGFD-UHFFFAOYSA-N 472.549 2.789 0 40 JFAB C[C@H](c1nc2ccccc2s1)N(C)C(=O)CSc1nnc(C[C@@H]2CCS(=O)(=O)C2)n1C 9217938 LLOLYKQZKUQNGI-KGLIPLIRSA-N 479.653 2.714 0 40 JFAB O=C([C@@H]1CC(=O)N(c2cccc3ccccc23)C1)N1CCN(S(=O)(=O)c2cccs2)CC1 9253513 YTBVVXZFOKQAPZ-GOSISDBHSA-N 469.588 2.787 0 40 JFAB Cn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)Nc1ccc(N2CCOCC2)cc1 9265108 NTMBHQBZCCKLTD-UHFFFAOYSA-N 484.557 2.703 0 40 JFAB CC[C@H](C)[C@H](NC(=O)c1cn(CC)c2cc3c(cc2c1=O)OCO3)C(=O)NCc1cccnc1 9302934 MTYSNQZJLCKPII-NYHFZMIOSA-N 464.522 2.606 0 40 JFAB COc1ccc(CNC(=O)[C@@H](C)OC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1 9441544 WLHYPYHCVYUMFD-LJQANCHMSA-N 488.606 2.961 0 40 JFAB CCOc1cc2c(cc1CNC(=O)CN1C(=O)N[C@@]3(CCCc4ccccc43)C1=O)O[C@H](C)C2 9460143 BTHITVYIUGOPPL-AKJBCIBTSA-N 463.534 2.809 0 40 JFAB COCCn1c(SCC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)nnc1-c1ccncc1 9579100 FTGBXKQLVSSOKY-HNNXBMFYSA-N 452.540 2.843 0 40 JFAB COc1ccccc1N1CCN(C(=O)CCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)CC1 9601641 PGJRCUFBFMGVGH-UHFFFAOYSA-N 477.565 2.561 0 40 JFAB COc1ccc(C(=O)OCc2cc(=O)oc3c(C)c(C)ccc23)cc1S(=O)(=O)N1CCOCC1 9633000 OKGLZOCTCBBHSQ-UHFFFAOYSA-N 487.530 2.796 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(c4ccccc4)CC3)C2)cc1C 9974578 LVAHJQAQTDRLFH-FQEVSTJZSA-N 457.596 2.753 0 40 JFAB CCN(CC)C(=O)Cn1c(=O)n(CC2CCC(C(=O)N3CCCC3)CC2)c(=O)c2sccc21 10273932 HPDJGUNTNWXWCV-UHFFFAOYSA-N 474.627 2.522 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](c3cccc(F)c3)c3nccn3C)CC2)cc1 12550972 ONPWZWOITLPKKU-JOCHJYFZSA-N 486.569 2.874 0 40 JFAB C[C@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(C(N)=O)cc2)cc1 12551969 OMCJIJKKBLNXKS-GASCZTMLSA-N 451.570 2.538 0 40 JFAB O=C(CN1CCN(C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)CC1)Nc1ccccc1Cl 12692637 ZHMFOTNZQAJNJM-UHFFFAOYSA-N 491.013 2.521 0 40 JFAB CNC(=O)[C@H]1CN(C(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c2ccccc2O1 12904537 SWWPWFWDVLDBBH-HSZRJFAPSA-N 485.606 2.724 0 40 JFAB O=S(=O)(c1ccc(F)cc1)N1CCN(c2ncnc3c2cnn3-c2ccc(F)cc2)CC1 13008316 LIMSUZPNUAWWEU-UHFFFAOYSA-N 456.478 2.605 0 40 JFAB CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)COc2ccccc2C)c(=O)[nH]c1=O 13041703 MNHMJCQVCKNRTO-UHFFFAOYSA-N 466.538 2.848 0 40 JFAB C[C@H](OC(=O)Cn1[nH]c(=O)c2ccccc2c1=O)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 13164832 HXYKJCAMWFPQQA-NSHDSACASA-N 486.456 2.662 0 40 JFAB COCCNC(=O)[C@H](c1ccc(C)o1)N(C(=O)Cn1nnc2ccccc21)c1cccc(OC)c1 13508351 JNNSJNXDEKUNKW-DEOSSOPVSA-N 477.521 2.878 0 40 JFAB COCCNC(=O)[C@@H](c1ccc(Cl)cc1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc2ccccc21 13509384 VHHIHSKGUADZLU-WMZHIEFXSA-N 485.972 2.596 0 40 JFAB CCCc1nnc(NC(=O)[C@@H]2CC(=O)N(c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)C2)s1 13941748 JBMAZYCKUZWEHS-MRXNPFEDSA-N 491.639 2.903 0 40 JFAB CC(C)[C@@H](NCC(=O)NN1C(=O)N[C@](C)(c2ccccc2)C1=O)c1ccc2c(c1)OCCCO2 14183603 XGVCDKGVRMBFEA-RCZVLFRGSA-N 466.538 2.633 0 40 JFAB CCn1c(=O)c(=O)[nH]c2cc(C(=O)N3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)ccc21 15767682 YPKKQSZMYXNECZ-UHFFFAOYSA-N 460.456 2.687 0 40 JFAB CCN(CC)C(=O)CSc1nnc(S[C@H](C(=O)N2CCCCC2)c2ccccc2)n1N 19298134 QFBSNYYFPKILKY-SFHVURJKSA-N 462.645 2.798 0 40 JFAB COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1Cl 20037567 HHIFBMCXVDROQZ-UHFFFAOYSA-N 454.917 2.740 0 40 JFAB Cc1cc(I)ccc1NC(=O)CN1C(=O)N[C@]2(CCc3ccccc32)C1=O 21548593 CKXAOHBSFNRYGT-FQEVSTJZSA-N 475.286 2.932 0 40 JFAB CN(C)S(=O)(=O)c1ccc(NC(=O)CN2CCN(Cc3csc4ccccc34)CC2)cc1 22787396 SHARQZMODQENJF-UHFFFAOYSA-N 472.636 2.908 0 40 JFAB C[C@@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)NCCSc2ccc(Cl)cc2)C1=O 23327643 IBVIOAMQGOLAJV-QFIPXVFZSA-N 475.954 2.787 0 40 JFAB O=C(CN1C(=O)[C@H]2CCCC[C@@H]2C1=O)OCC(=O)N(CCc1ccccc1)Cc1ccccc1 23584822 RWRWQGXCGNWKDT-GOTSBHOMSA-N 462.546 2.976 0 40 JFAB Cc1ccc(-c2noc([C@@H](C)N3CCN(CN4C(=O)C(=O)c5cc6c(cc54)OCCO6)CC3)n2)cc1 31784347 IVWQBRZZFFNZKI-QGZVFWFLSA-N 489.532 2.682 0 40 JFAB Cc1cc(NC(=O)C2CCN(c3ccc4nnnn4n3)CC2)n(-c2cccc(Br)c2)n1 32832112 APUUAFQABSTMIE-UHFFFAOYSA-N 482.346 2.631 0 40 JFAB CCCN(CCC)S(=O)(=O)c1c(C)nn(CC(=O)NCCOc2cccc(C)c2)c1C 40155629 CKIHSRWERRPCJV-UHFFFAOYSA-N 450.605 2.814 0 40 JFAB CCOC(=O)C1=C(CN2CCc3ccccc3C2)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1 57414517 DORFHXUWBDDEQM-HSZRJFAPSA-N 451.523 2.933 0 40 JFAB O=C(c1ccc(F)cc1Cl)N1CCN(C(=O)c2nnn3c2CO[C@H](c2ccccc2)C3)CC1 97151860 HAIPHASICPMTHV-FQEVSTJZSA-N 469.904 2.940 0 40 JFAB CC[C@@H](C)[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1)C(=O)O 100771528 FPGCWHRLVNLPSA-GFEQUFNTSA-N 467.607 2.924 0 40 JFAB O=C(NC1=NN(c2ccccc2)C(=O)[C@H]1Sc1nnnn1-c1ccccc1)c1ccccc1 102089545 GXNRRTBSVINUHM-IBGZPJMESA-N 455.503 2.913 0 40 JFAB CCOC(=O)C1=C(COC(=O)C23C[C@@H]4C[C@H](CC(NC(C)=O)(C4)C2)C3)NC(=O)N[C@@H]1c1ccccc1 102605505 BLVVUZZSWRPSIM-BSOMKKFCSA-N 495.576 2.876 0 40 JFAB CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3c[nH]n4c3nc(=O)c3ccccc34)CC2)cc1 102836980 GMWLZEXTVIELAR-QGZVFWFLSA-N 493.589 2.836 0 40 JFAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 222843432 UXDKUIHIAYOQMQ-OAHLLOKOSA-N 491.997 2.817 0 40 JFAB CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 222891386 ZFEGBFRECFWJMM-KRWDZBQOSA-N 466.003 2.620 0 40 JFAB CCc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@@H](CC)C(=O)NC)S(C)(=O)=O)cc1 222989430 ZCKXUEVFWYOHPR-QFIPXVFZSA-N 459.612 2.877 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 223739736 XQJSBDLFEHGQDL-QGZVFWFLSA-N 466.003 2.968 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NCC(C)C)cc1 224507593 HNCGKJATBWHWLL-NRFANRHFSA-N 473.639 2.848 0 40 JFAB COC(=O)CSc1nnc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)s1 224853629 ACXOSHWCMQHQFI-UHFFFAOYSA-N 478.577 2.637 0 40 JFAB COc1ccc(Cl)cc1S(=O)(=O)N(C)CC(=O)NCCSc1nc(-c2ccccc2)n[nH]1 226065914 FQCCKULQCPKYGV-UHFFFAOYSA-N 496.014 2.663 0 40 JFAB C[C@@]12C=C[C@]3(O1)[C@@H](C(=O)NC1CCCCC1)N(C[C@@H]1CCCO1)C(=O)[C@@H]3[C@H]2C(=O)Nc1ccccc1 245229942 IQXXIQQEQWOUFK-UNAQZMTBSA-N 493.604 2.794 0 40 JFAB CCc1cc2c(=O)c(-c3nc(C)cs3)coc2cc1OCC(=O)N[C@H](CCC(=O)O)C(=O)O 256027965 LYCWBCGHIFNWTP-OAHLLOKOSA-N 474.491 2.600 0 40 JFAB CCOC(=O)CSC1=NC(C)=C(C(=O)OCC)[C@@H](c2cc(OC)c(OC)c(OC)c2)N1 408991896 RKXKOCRIXOIVHI-GOSISDBHSA-N 452.529 2.846 0 40 JFAB Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3ccc(OCC(=O)O)c(Br)c3)C2=O)c1 409096530 DOYFPQPGDQALFD-CXUHLZMHSA-N 488.294 2.752 0 40 JFAB COc1cc(C(=O)N2CCO[C@](COc3ccc(F)cc3)(CC(=O)N3CCCCC3)C2)ccn1 585287480 XXDLNSDIGYXARS-RUZDIDTESA-N 471.529 2.922 0 40 JFAB Cc1ncnc(C(=O)N2CCO[C@]3(C2)C(=O)N(Cc2cccnc2)C[C@@H]3c2ccccc2)c1C 1565556581 WGENPLDKWBALOS-GJZUVCINSA-N 457.534 2.526 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccnn3CC)c(=O)n2[C@@H]1c1ccc(Cl)cc1 2788260 HIPOPVQFZOWDDB-XYSGSMRZSA-N 456.955 2.668 0 40 JFAB COC(=O)[C@@]1(c2ccccc2)OP2(N(C)C)(OCCN2C)O[C@@]1(C(=O)OC)c1ccccc1 5495735 LAEAKQNFEZGNHD-DHIUTWEWSA-N 476.466 2.822 0 40 JFAB CCC[C@@H](C(=O)NCCC(C)C)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1OC 6501204 XUZKCYOTSZDSMP-HNNXBMFYSA-N 461.588 2.811 0 40 JFAB CN(C)c1ccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@@H](NC(=O)NC5CCCCC5)CO[C@H]34)n2)cc1 8253904 IWZBBXVIMRODOP-MYDTUXCISA-N 466.586 2.788 0 40 JFAB biogenic,in-vitro C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccc2c(c1)OCCO2 9728351 CERVRISFZJDNLP-INIZCTEOSA-N 488.562 2.507 0 40 JFAB NS(=O)(=O)c1ccc(CCNC(=O)c2cn(Cc3ccccc3)nc2-c2cccnc2)cc1 9740848 HWHZUNDYUAWMNL-UHFFFAOYSA-N 461.547 2.613 0 40 JFAB O=C(CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccc(N2CCCC2)cc1 9783441 GRADNHOIBJHTKD-UHFFFAOYSA-N 460.575 2.761 0 40 JFAB CCOc1ccc(-n2nnc3c(N4CCN(C(=O)c5cccc(OC)c5OC)CC4)ncnc32)cc1 9851337 NBTKGIVXEWTACM-UHFFFAOYSA-N 489.536 2.589 0 40 JFAB COc1cc(OC)c(NC(=O)Cn2nnc(S(=O)(=O)c3ccc(C)c(C)c3)c2N)cc1Cl 9938661 UOSWTLAGKWIWNG-UHFFFAOYSA-N 479.946 2.619 0 40 JFAB COc1ccc(N([C@H](C)C(=O)NCCc2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1Cl 10434506 PWDGDJRAURLJPN-CQSZACIVSA-N 470.975 2.879 0 40 JFAB COc1ccccc1[C@@H](CNC(=O)c1cccc(N2C(=O)CCS2(=O)=O)c1)N1CCCCC1 11998679 JXGVYPSRBALKHB-OAQYLSRUSA-N 471.579 2.719 0 40 JFAB COC(=O)c1c(NC(=O)CSc2nnnn2-c2cc(OC)ccc2OC)sc(C(C)=O)c1C 12468238 UWINVPVDSRUXBV-UHFFFAOYSA-N 491.551 2.769 0 40 JFAB Cc1nc(-c2ccc3c(c2)CCN3CC(=O)N2CCc3cc(S(N)(=O)=O)ccc32)cs1 12517316 IUKDEDXDPMYQBE-UHFFFAOYSA-N 454.577 2.718 0 40 JFAB CCOC(=O)/C=c1\s/c(=C\c2c(OC)ccc3ccccc23)c(=O)n1CC(=O)N1CCC[C@@H](C)C1 12566192 PAOFMHAWFLIBIW-UROHHLCZSA-N 494.613 2.503 0 40 JFAB COc1ccc2nc(SCC(=O)N3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)[nH]c2c1 12604413 VZXKKCMJGUBREG-NTEUORMPSA-N 472.592 2.809 0 40 JFAB Cn1c(CCC(=O)Nc2nc(C(C)(C)C)cs2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 12629852 SYYJQQXPTLVJNG-UHFFFAOYSA-N 491.639 2.920 0 40 JFAB C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCc1cc(=O)n2c3c(sc2n1)CCCC3 12797860 VVAQFFXPZWRJLB-LBPRGKRZSA-N 481.983 2.698 0 40 JFAB COc1ccccc1NC(=O)[C@H](C)OC(=O)C1CCN(S(=O)(=O)c2cccc(C(C)=O)c2)CC1 12810938 ABOIJAPWLXMHGB-KRWDZBQOSA-N 488.562 2.869 0 40 JFAB CCOCCCn1c(SCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)nc2ccccc2c1=O 13120701 BCACHPZRDGTYKM-FQEVSTJZSA-N 469.563 2.727 0 40 JFAB C[C@H]1CCCCN1C(=O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1 13149590 TYOLFOADGZWSFK-AWEZNQCLSA-N 478.840 2.810 0 40 JFAB Cc1ccc(N(CC(=O)NCc2ccco2)C(=O)CNS(=O)(=O)c2ccccc2)c(C)c1 13151038 TWSMGJHXBSARNX-UHFFFAOYSA-N 455.536 2.524 0 40 JFAB CCCCn1nc(C)c2c(C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)cc(C)nc21 13961328 UNZUCBMLLCHXGC-UHFFFAOYSA-N 455.584 2.995 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)Nc2ccccc2C(=O)NCc2ccco2)CC1 14121531 KTDZGQQBVCGFOO-UHFFFAOYSA-N 486.550 2.854 0 40 JFAB CCc1ccccc1NC(=O)CN1CCN(C(=O)CNC(=O)c2cccc(Br)c2)CC1 14141840 PXRCERYSTUHYBU-UHFFFAOYSA-N 487.398 2.524 0 40 JFAB COc1cc(Br)c(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1OC 14164383 HEMQHFSCYAHGCX-UHFFFAOYSA-N 499.383 2.702 0 40 JFAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 14246857 TYTSTYQCDNYWGP-QHCPKHFHSA-N 453.564 2.792 0 40 JFAB Cc1cc(S(=O)(=O)N2CCOC23CCN(C(=O)c2ccc4c(c2)OCO4)CC3)ccc1F 15780669 PBKDJIIVYIRHQQ-UHFFFAOYSA-N 462.499 2.516 0 40 JFAB COc1cc(NC(=O)[C@H]2[C@@H]3C(=O)N(CCc4ccccc4)C[C@]34C=C[C@H]2O4)cc(OC)c1OC 15905581 UCKGLQDSYJPQMF-IUVOSCESSA-N 464.518 2.676 0 40 JFAB COc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2cc(C)cc(C)c2)cc1 17010666 TUZSISIZHKOKKA-UHFFFAOYSA-N 492.561 2.591 0 40 JFAB CCOc1ccc(NC(=O)C2CCN(C(=O)C3CC3)CC2)cc1S(=O)(=O)N1CCCCC1 18837481 LNKPCDBDJNWUAU-UHFFFAOYSA-N 463.600 2.847 0 40 JFAB O=C(CNC(=O)C1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1)Nc1ccc(F)c(F)c1 19005658 DIAMKQVZOINVQQ-UHFFFAOYSA-N 489.903 2.913 0 40 JFAB CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)N1C[C@@H](C)C[C@@H](C)C1 20416382 DTRJMVDUMWHTJW-IYBDPMFKSA-N 483.635 3.000 0 40 JFAB CS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)c1 20481603 ORILXXZVJXAAFK-CQSZACIVSA-N 451.932 2.873 0 40 JFAB COc1ccc(NC(=O)c2ccc(NCC(=O)NCc3ccccc3S(=O)(=O)N(C)C)cc2)cc1 21354464 AMXQULSWDQIHSA-UHFFFAOYSA-N 496.589 2.926 0 40 JFAB CCCCN(C(=O)CSc1nc(-c2ccc(C)cc2)n[nH]1)c1c(N)n(CCCC)c(=O)[nH]c1=O 21814499 WVMRKXWZBAAAQG-UHFFFAOYSA-N 485.614 2.938 0 40 JFAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccccn2)cc1C 22268207 XMECVGPTXASQQK-QFIPXVFZSA-N 453.564 2.995 0 40 JFAB O=C(CN1CCN(CC(F)(F)F)CC1)NCCN1C(=O)S/C(=C\c2ccccc2Cl)C1=O 22804236 HRNGCGYRRWHAAO-WJDWOHSUSA-N 490.935 2.672 0 40 JFAB COc1ccc(-n2nnnc2SCC(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1 23881270 KCSXFGOGVYOQDC-VMPITWQZSA-N 450.568 2.621 0 40 JFAB CN(C[C@@H]1COc2ccccc2O1)C(=O)CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1 24661537 XEFRLMGOVISYHA-OAHLLOKOSA-N 474.457 2.552 0 40 JFAB COc1ccc(CNC(=O)[C@@H](C)OC(=O)[C@]23CCC(=O)N2c2ccccc2S3)cc1OC 24835086 ANMFSOGOYLUVQV-QKFKETGDSA-N 456.520 2.881 0 40 JFAB Cc1cc(C)cc(-c2nnc(SCC(=O)N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)o2)c1 24967363 LPVADHXHQZWFFD-NRFANRHFSA-N 494.573 2.956 0 40 JFAB O=C(NCc1ccc(Cn2ccnc2)cc1)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 28695215 KVBXSIMQIZGHIP-UHFFFAOYSA-N 474.533 2.927 0 40 JFAB COc1cc(C(C)=O)ccc1OC[C@@H](O)Cn1c(=O)n(-c2ccccc2)c(=O)c2ccccc21 32810022 OGEBLBOGGNYVJC-FQEVSTJZSA-N 460.486 2.804 0 40 JFAB Cn1c(=O)c2c(ncn2CCCC(=O)N2CCc3sccc3[C@@H]2c2cccs2)n(C)c1=O 32821017 BQWXDASGBJPJLH-GOSISDBHSA-N 469.592 2.511 0 40 JFAB Cc1ccc2nc(-c3ccccc3)cc(C(=O)N3CCN(CC(=O)N4CCOCC4)CC3)c2c1 35343824 JMGNHCZAJFZCNL-UHFFFAOYSA-N 458.562 2.827 0 40 JFAB COC(=O)C1=C(NCCc2ccc(OC)c(OC)c2)C[C@](C)(O)[C@@H](C(=O)OC)[C@@H]1c1ccccc1 36553470 CHCBNBXOVYBRHA-GYZWWNDVSA-N 483.561 2.991 0 40 JFAB COC(=O)c1c(CC(=O)Nc2c(C(=O)N3CCOCC3)oc3ccccc23)[nH]c(C(C)=O)c1C 39996393 CFCUJRXROGUCAL-UHFFFAOYSA-N 467.478 2.712 0 40 JFAB COc1ccc(OC)c([C@H]2c3[nH]cnc3CCN2C(=O)N[C@@H](Cc2ccccc2)C(=O)O)c1 40310258 GFOMKWSOKCPWQB-UGKGYDQZSA-N 450.495 2.780 0 40 JFAB biogenic CN(Cc1ccc(Cl)s1)C(=O)CN1C(=O)N[C@@]2(CCCN(Cc3ccccc3)C2)C1=O 48324043 XXEDWKAIMFGFDK-JOCHJYFZSA-N 460.987 2.947 0 40 JFAB Cc1ccccc1N1CCN(c2nccn3c(=O)n(CC(=O)Nc4ccc(Cl)cc4)nc23)CC1 49400117 FDSFTPKMIHHNKK-UHFFFAOYSA-N 477.956 2.818 0 40 JFAB CCOC(=O)C1CCN([C@@H](c2cc3cc(CC)ccc3[nH]c2=O)c2nnnn2C[C@@H]2CCCO2)CC1 57589558 ZOKDSRGHKXUCPK-REWPJTCUSA-N 494.596 2.621 0 40 JFAB C[C@H](NC(=O)C(=O)Nc1cccc(NC(=O)c2ccco2)c1)c1cccc(NS(C)(=O)=O)c1 58208726 NZMOEXGZRKOSON-AWEZNQCLSA-N 470.507 2.719 0 40 JFAB CN(Cc1ccc(Cl)c(Cl)c1)C(=O)CN1C(=O)N[C@@](C)(c2cccc(C(N)=O)c2)C1=O 58304517 ZDIIEKZKHXZEKC-NRFANRHFSA-N 463.321 2.518 0 40 JFAB COC(=O)[C@]1(CCSC)N[C@@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 100422483 QGEGYURRMPKSKK-AIFLQVKLSA-N 482.558 2.710 0 40 JFAB COc1ccc2[nH]c3c(c2c1)CCN([C@@H]1CC(=O)N(c2cc(OC)c(OC)c(OC)c2)C1=O)C3 100792885 XSSGFPTUNSFQMC-HXUWFJFHSA-N 465.506 2.893 0 40 JFAB biogenic CCOC(=O)Cn1/c(=N/C(=O)c2ccc3c(c2)OCCO3)sc2cc(NC(C)=O)ccc21 100877750 DNBOAOQDJRCWKS-GYHWCHFESA-N 455.492 2.737 0 40 JFAB CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 222428112 MWLDWDCLVNEYPZ-SFHVURJKSA-N 463.575 2.844 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 222551596 UNDDIFRRSQJHMN-KRWDZBQOSA-N 466.003 2.886 0 40 JFAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O 222816568 GECVVLKNNDZEMV-JOCHJYFZSA-N 475.611 2.793 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 223263431 SEMGTMIKANAKKH-QGZVFWFLSA-N 498.388 2.691 0 40 JFAB CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 223498748 HSCSULLVKKHAPK-OAQYLSRUSA-N 477.602 2.968 0 40 JFAB C[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 224087130 PUHVUOVTYYUOME-FQEVSTJZSA-N 471.623 2.971 0 40 JFAB CC1(C)[C@@H]2C[C@@H]1CC=C2COC[C@@H](O)CNCCNC[C@@H](O)COCC1=CC[C@H]2C[C@H]1C2(C)C 245228305 OVDYHCLWWAYGJZ-LZNKSJHBSA-N 476.702 2.905 0 40 JFAB CCc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@H](CC)C(=O)NC)S(C)(=O)=O 260855965 HLGFGEBRPAQJHB-OAQYLSRUSA-N 459.612 2.877 0 40 JFAB CCOC(=O)C1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3c(C)cc(C)cc3C)C2)CC1 408561651 UPHVZJJGISFTDO-HXUWFJFHSA-N 450.601 2.814 0 40 JFAB CCN1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2Cl)CC1 408636743 UTNCCORJHRQWRG-UHFFFAOYSA-N 467.975 2.692 0 40 JFAB Cn1c(CN2CCOCC2)nnc1SCC(=O)Nc1ccc(Br)c(Cl)c1 409200797 JOEQOAPOKKQLBN-UHFFFAOYSA-N 460.785 2.794 0 40 JFAB COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(Cl)c(OCC(=O)O)c(Cl)c2)C1=O 409228804 FLRFYIVJTZMDMY-OVCLIPMQSA-N 494.287 2.997 0 40 JFAB CCOc1ccc2[nH]c(=O)c(CN(CCO)S(=O)(=O)c3ccc(Br)cc3)cc2c1 918609 GUAZIEYKHYWQTG-UHFFFAOYSA-N 481.368 2.873 0 40 JFAB CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)cc1Cl 1264256 UALCFUYOANLSDM-UHFFFAOYSA-N 497.042 2.947 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(=O)O)cc3)c(=O)n2[C@@H]1c1cccs1 2185504 HUCCSZUDZVGQKO-MUMAZLPKSA-N 454.529 2.558 0 40 JFAB COc1ccc(-n2nnc3c(SCC(=O)Nc4ccc5c(c4)OCCO5)ncnc32)cc1 4035338 TZSIFVXDVRMFBI-UHFFFAOYSA-N 450.480 2.721 0 40 JFAB aggregator O=C(NCCOc1ccc2ccccc2c1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 8704898 RYIHUXHYZPWARB-UHFFFAOYSA-N 458.511 2.809 0 40 JFAB COc1ccc(C(=O)N2CCN(C(=O)Nc3ccccc3)CC2)cc1S(=O)(=O)NC1CCCC1 8750773 CZJNXXSBCFQFNZ-UHFFFAOYSA-N 486.594 2.906 0 40 JFAB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)COc1ccc(N(C)S(=O)(=O)c2cccs2)cc1 8861966 FBQFXEDSZQWMGH-UHFFFAOYSA-N 498.586 2.847 0 40 JFAB COc1ccc(S(=O)(=O)[C@@H](CNS(=O)(=O)c2cc(OC)ccc2OC)c2cccnc2)cc1 9006437 DIBQROMLBBGBJN-QFIPXVFZSA-N 492.575 2.601 0 40 JFAB O=C(COC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)Nc1ccc2c(c1)OCCO2 9120456 RNLSIGXERFQYHW-UHFFFAOYSA-N 494.953 2.694 0 40 JFAB Cc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)no1 9203053 UHOLLZNWKYFMGZ-UHFFFAOYSA-N 465.509 2.746 0 40 JFAB CC[C@H](C)[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N1CCN(c2ccccc2C)CC1 9338956 AGOFJZPHNQWLLQ-HTAPYJJXSA-N 454.596 2.797 0 40 JFAB COc1ccc([C@@H]2OCCn3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c32)c(OC)c1OC 9348522 IPSQXAAGQZXBJD-QFIPXVFZSA-N 477.517 2.851 0 40 JFAB C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N3CCCC3)c1)C2=O 9378031 VZRXJKQSHRCQQT-SPLOXXLWSA-N 482.990 2.564 0 40 JFAB COc1cc(OC)cc(-c2nc3n(n2)[C@H](c2cc(OC)ccc2OC)C(C(N)=O)=C(C)N3)c1 9731667 XFROSMVUUTYQGY-HXUWFJFHSA-N 451.483 2.754 0 40 JFAB CC(=O)NC1=NN(C(C)=O)[C@@]2(S1)C(=O)N(CCOc1ccc(C)cc1)c1c(C)cccc12 9872130 UMAKGYWFLZXOSC-QHCPKHFHSA-N 452.536 2.884 0 40 JFAB CCOC(=O)C1=C(CS(=O)(=O)c2ccc(C)cc2)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1 10433661 SWEPDJVIGOZOBA-OAQYLSRUSA-N 474.535 2.657 0 40 JFAB Cn1c(=O)[nH]c(=O)c2c1n1c(-c3ccc(Br)cc3)nnc1n2Cc1ccccc1 10964652 WJMRXLKZKFAWRH-UHFFFAOYSA-N 451.284 2.549 0 40 JFAB CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)OC(=O)C[C@@H]2Sc3ccccc3NC2=O)cc1 12425563 NQVORVFFBQYCFW-LIRRHRJNSA-N 491.591 2.747 0 40 JFAB CCN(CC)S(=O)(=O)N1CCN(c2nc(-c3cccnc3)nc3sc4c(c23)CCC4)CC1 12568217 KACYLSDIFOVLAK-UHFFFAOYSA-N 472.640 2.951 0 40 JFAB Cn1c(SCCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nnc1-c1ccccc1Cl 12775630 HGEUFNPGYMSTTG-UHFFFAOYSA-N 451.961 2.904 0 40 JFAB O=C(CCCc1c[nH]c2ccccc12)Nc1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1 12787993 NYUXFBSVCNAAIJ-SFHVURJKSA-N 475.592 2.595 0 40 JFAB CC(C)N(C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)c1)C(C)C 13056755 UNWKGHLZZNLWQU-HZPDHXFCSA-N 475.007 2.940 0 40 JFAB CCn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCC(=O)Nc1ccc(F)c(F)c1 13956743 HPPISRMJSNQNAY-UHFFFAOYSA-N 475.477 2.966 0 40 JFAB CN(Cc1c(F)cccc1Cl)C(=O)[C@@H](CCS(C)(=O)=O)N1C(=O)c2ccccc2C1=O 14184625 DFMMGVIDXRHKPK-GOSISDBHSA-N 466.918 2.537 0 40 JFAB O=C(NC(=S)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)c1ccccc1I 16031193 JLKMOJANBJPBNA-QWHCGFSZSA-N 479.343 2.587 0 40 JFAB biogenic Cc1cc2cc(CN(C[C@@H]3CCCO3)C(=S)NCCCN3CCOCC3)c(=O)[nH]c2cc1C 19824381 XSUCBNYWTNVKHB-QFIPXVFZSA-N 472.655 2.723 0 40 JFAB CC(=O)NCCNc1nc2c(S(=O)(=O)c3ccc(C(C)C)cc3)nnn2c2ccccc12 20355972 IFUXPEYHMCQXKZ-UHFFFAOYSA-N 452.540 2.782 0 40 JFAB COc1ccc(S(=O)(=O)NC(C)C)cc1NS(=O)(=O)c1ccc(Br)cc1 20493685 OIDYVFGQMGQIBC-UHFFFAOYSA-N 463.375 2.945 0 40 JFAB Cc1sc2nc(CS[C@H](C)C(=O)NN3C(=O)NC4(CCCCC4)C3=O)[nH]c(=O)c2c1C 21873130 VLZKRWCQSNLGEH-GFCCVEGCSA-N 463.585 2.509 0 40 JFAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCCCOC)cc1Cl 22269361 DVSZKVWSEOQHTP-LJQANCHMSA-N 454.976 2.781 0 40 JFAB O=C(NC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1)C(=O)NC1CCCCC1 22851425 AXRQAKYEFMVICJ-QHCPKHFHSA-N 496.583 2.983 0 40 JFAB COC(=O)c1cc(OC)c(OC(F)F)cc1NS(=O)(=O)c1ccc2c(c1)CCN2C(C)=O 25370698 WYMUYASBMQTTNS-UHFFFAOYSA-N 470.450 2.793 0 40 JFAB COc1ccc(NC(=O)[C@H](C)NS(=O)(=O)c2c(C)c(C)cc(C)c2C)cc1NS(C)(=O)=O 25599728 MSCYQUWFBRCFBJ-INIZCTEOSA-N 483.612 2.606 0 40 JFAB COc1cc(CN(C)Cc2cccc(S(=O)(=O)N3CCOCC3)c2)ccc1OC(F)F 29121995 CGBXFOQOEHAEMX-UHFFFAOYSA-N 456.511 2.950 0 40 JFAB CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1cnc2c(cnn2C(C)C)c1 31496715 LKBBDNFKJGZFLH-FQEVSTJZSA-N 473.555 2.725 0 40 JFAB Cc1cc(NC(=O)CSc2nnc(N3CCN(C(=O)[C@H](C)Oc4ccccc4)CC3)s2)no1 35597085 RLBYTGLUURWKHV-HNNXBMFYSA-N 488.595 2.681 0 40 JFAB CCOC(=O)c1sc(NC(=O)CS(=O)(=O)N2CCN(c3cccc(C)c3)CC2)cc1C 58265686 TYHKVCGEYUPRPN-UHFFFAOYSA-N 465.597 2.632 0 40 JFAB Cc1ccc([C@@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)N(C)C)cc1 62581778 LKAAPSNHUSPIBO-JOCHJYFZSA-N 487.622 2.586 0 40 JFAB O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2sccc21)NCc1ccc(Cl)cc1 67207276 UMOXCDOVOOZXMS-UHFFFAOYSA-N 483.933 2.972 0 40 JFAB CN(Cc1ccccc1)C(=O)c1cn(C)nc1S(=O)(=O)N1CCN(c2ccccc2Cl)CC1 67337110 ITWBQBYWSPDHNW-UHFFFAOYSA-N 488.013 2.857 0 40 JFAB COc1cccc2s/c(=N\C(=O)[C@@H]3CCCCN3S(=O)(=O)c3cccs3)n(C)c12 100988297 LOJFCYRCENZNOW-UUPHZHHOSA-N 451.595 2.981 0 40 JFAB Cc1cccc(NC(=O)CCN2C(=O)[C@H]3[C@@H]4C[C@H]([C@@H]5Sc6[nH]c(=O)sc6C=C45)[C@@H]3C2=O)c1 101262707 HLKYYESPTLHTQY-GOVQTCTQSA-N 467.572 2.882 0 40 JFAB COc1cc([C@@H]2c3sc(O)nc3S[C@H]3C(=O)N(CCCCCC(=O)O)C(=O)[C@H]32)ccc1O 137875491 KOGGUYNXTYBXFR-YQQAZPJKSA-N 478.548 2.799 0 40 JFAB COc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(C(=O)OC(C)C)cc3)C2)cc1 138872537 FJWIJYGXZLPYAM-QGZVFWFLSA-N 454.479 2.795 0 40 JFAB O=C1CCCN1CC[Sn](c1ccccc1)(c1ccccc1)c1ccccc1 195778106 DKQBQXIIYQRTRZ-UHFFFAOYSA-N 462.181 2.779 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223070715 NYLIUOCAXNCKKN-ZYSHUDEJSA-N 490.398 2.644 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 223387470 AYGPRSVKWWLJTQ-JOCHJYFZSA-N 475.611 2.631 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 223979858 AHLXQEHABITXBR-MRXNPFEDSA-N 482.002 2.668 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 224342559 FKQNDQBNBQPKGJ-HSALFYBXSA-N 459.974 2.925 0 40 JFAB COc1cccc(O[C@H](C)C(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1 224399082 AGLDAOULELYFET-GOSISDBHSA-N 462.568 2.832 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 224857426 RATPSQNPKUKTKB-SFHVURJKSA-N 463.575 2.844 0 40 JFAB CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225156170 NFWCVODNVJIOIN-BDTNDASRSA-N 453.583 2.970 0 40 JFAB COC(=O)[C@H]1CN(C(=O)CN(C)S(=O)(=O)c2cc(Cl)ccc2Cl)c2ccccc2O1 226036002 VBKHETGWSXEKCR-MRXNPFEDSA-N 473.334 2.581 0 40 JFAB CCCNS(=O)(=O)c1cc(C(=O)Nc2cccc(-c3nc(C)cc(=O)[nH]3)c2)ccc1OC 226045972 QVVNSHKKMOFOTH-UHFFFAOYSA-N 456.524 2.695 0 40 JFAB Cc1cc(NC(=O)[C@@H]2[C@H]3C(=O)N(c4cccc(F)c4)[C@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@@]2(C)O4)no1 245229651 CLWRQBMHDCACBI-KLCOADPKSA-N 482.512 2.721 0 40 JFAB COC(C)(C)C(=O)N1CC[C@H](Oc2cccc(Br)c2)[C@@H](CC(=O)N2CCOCC2)C1 257268028 MJYHURMCMVHDOW-LPHOPBHVSA-N 483.403 2.719 0 40 JFAB COc1ccc(OC)c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(OC)ccc3OC)C2)c1 408562400 ZNIFYZAJLIAXJI-HNNXBMFYSA-N 464.540 2.760 0 40 JFAB C[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 408587556 BLICCEAGAIZCPA-SFHVURJKSA-N 481.574 2.580 0 40 JFAB COc1ccc(Cl)cc1NS(=O)(=O)c1ccc(O[C@@H](C)C(=O)N2CCOCC2)cc1 408601378 GEEICKPEUHWKEV-AWEZNQCLSA-N 454.932 2.776 0 40 JFAB CCS(=O)(=O)N(CC(=O)NCCSCc1cccc(C)c1)c1ccc2c(c1)OCCO2 408706377 HVRCOQCLYFJKHN-UHFFFAOYSA-N 464.609 2.972 0 40 JFAB CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)[C@@H](CCSC)N2C(=O)c3ccccc3C2=O)c1C 3284513 UIIPYIQIOCNYTO-QGZVFWFLSA-N 486.546 2.952 0 40 JFAB CCc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)s1 4058041 GPDYRFJRUJYHMD-UHFFFAOYSA-N 457.581 2.864 0 40 JFAB COc1ccc([C@@H](C(=O)NC(C)(C)C)N(Cc2cccnc2)C(=O)c2snc(C(N)=O)c2N)cc1 6074998 YAQFUXSUGBGXQO-IBGZPJMESA-N 496.593 2.526 0 40 JFAB CCN(CC)CCN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=S)NCCCN1CCOCC1 6193259 YGTZKIIPAHZGPK-UHFFFAOYSA-N 487.714 2.886 0 40 JFAB COc1cc(CN2CC(=O)N3CCc4c([nH]c5ccc(F)cc45)[C@@]3(C)C2=O)cc(OC)c1OC 8918265 VBQDFEJVLUSWHD-VWLOTQADSA-N 467.497 2.975 0 40 JFAB biogenic COc1ccc(CCn2c(-c3ccc(F)cc3)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1OC 9086124 GFQJLMVXTSMXLT-UHFFFAOYSA-N 477.496 2.752 0 40 JFAB COc1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@@H]2C(=O)c2cccs2)c(OC)c1OC 9129939 WJAJGFVFAHBDFN-LXIYXOSZSA-N 460.430 2.878 0 40 JFAB CCOC(=O)c1ccc2nc(NC(=O)COC(=O)c3ccc(N4C(=O)CCC4=O)cc3)sc2c1 9203865 PZWIJBZUUNWVSS-UHFFFAOYSA-N 481.486 2.922 0 40 JFAB COc1ccc(OCC(=O)Nc2sc3c(c2C(=O)N[C@H]2CCS(=O)(=O)C2)CC[C@H](C)C3)cc1 9216437 GSPMGDOTLXDUEK-GJZGRUSLSA-N 492.619 2.816 0 40 JFAB CCn1c(COC(=O)/C(=C/c2ccccc2)NC(C)=O)nc2cc(S(=O)(=O)N(C)C)ccc21 9224116 VNLFNENJKJIHQW-MOSHPQCFSA-N 470.551 2.527 0 40 JFAB CCN(C(=O)COC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1)[C@@H]1CCS(=O)(=O)C1 9492494 QJRJLGSQQGCIQA-HXUWFJFHSA-N 467.547 2.732 0 40 JFAB C[C@H](Sc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1)c1nc2ccccc2c(=O)[nH]1 9618821 FQCGUDBEIGVEHN-AWEZNQCLSA-N 499.574 2.847 0 40 JFAB Cc1cc(C(=O)Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)c(C)n1Cc1ccc(F)cc1 10021259 CTKNPHGDLLUFIX-UHFFFAOYSA-N 457.893 2.576 0 40 JFAB COc1ccc(C(=O)N[C@H](C)c2ccc(-n3cncn3)cc2)cc1S(=O)(=O)N1CCCC1 10225692 TWMMVZBXUMGYBN-MRXNPFEDSA-N 455.540 2.551 0 40 JFAB CCCCN(C(=O)c1ccc(S(=O)(=O)N2CCC(C)CC2)cc1)[C@@H]1CCS(=O)(=O)C1 10641541 SBCABQBISIQFNL-LJQANCHMSA-N 456.630 2.537 0 40 JFAB CCN(Cc1ccc2c(c1)OCCO2)C(=O)C1CCN(S(=O)(=O)c2c(C)noc2C)CC1 11594231 VBCXEJUIVSEBAC-UHFFFAOYSA-N 463.556 2.512 0 40 JFAB COc1ccc(C)cc1N(CC(=O)NC1CCCC1)C(=O)Cn1nnc(-c2ccc(C)o2)n1 12480791 XLRJJIPWXNJFNW-UHFFFAOYSA-N 452.515 2.651 0 40 JFAB C[C@H]1CN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCCSc2nc3ccccc3s2)C[C@@H](C)O1 12530569 MJQVWOUJYJEJRQ-OKILXGFUSA-N 486.623 2.829 0 40 JFAB O=C(CCc1ccc(-c2ccccc2)o1)Nc1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1 12617532 QFPXIRNEVOOSLS-LJQANCHMSA-N 488.587 2.983 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCN(CC(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)CC1 13128190 IHGZZLRYFKYASH-UHFFFAOYSA-N 490.582 2.668 0 40 JFAB COc1cc(/C=C/C(=O)N2CC(=O)Nc3ccccc32)cc(S(=O)(=O)NCc2ccco2)c1OC 13134818 HMXKVIUFPHXDFK-MDZDMXLPSA-N 497.529 2.774 0 40 JFAB COCCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NCc1ccco1)c1ccc(C)cc1 13502498 FTOQTNVCCCDEOJ-DEOSSOPVSA-N 461.522 2.865 0 40 JFAB Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NC2CCCCC2)Cc2cccs2)cc1 13502948 MOILBKWLJVFJPX-UHFFFAOYSA-N 463.625 2.813 0 40 JFAB COCCNC(=O)[C@H](c1ccccc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(OC)cc1 13508708 HGRCNVHVRNPMCR-VWLOTQADSA-N 473.533 2.977 0 40 JFAB O=C1[C@@H]2[C@H]3CCCN3[C@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C(=O)N1CCc1ccccc1 13574656 YTUIYBXIVNHRGJ-FDGPYGQJSA-N 480.362 2.918 0 40 JFAB CC[C@H](C)[C@H](NC(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)C(=O)NCc1ccco1 13687651 WQHQFQLIRYRZGW-JTSKRJEESA-N 465.554 2.959 0 40 JFAB COc1cc2c(cc1OC)CN1C(=O)N(CCC(=O)NCCc3c[nH]c4ccc(F)cc34)C(=O)[C@@H]1C2 13689073 OEJCOTJWZKPJMT-NRFANRHFSA-N 494.523 2.762 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccccc3Cl)C2=O)cc1 14158195 YOBKEAHJRGXVHR-JOCHJYFZSA-N 492.985 2.776 0 40 JFAB CSc1nc2ccc(NC(=O)[C@@H]3C[C@@H](O)CN3S(=O)(=O)c3ccc(F)cc3)cc2s1 15981436 LIHSREWVLLDEOS-CJNGLKHVSA-N 467.569 2.920 0 40 JFAB COc1ccc(Cn2nnnc2[C@H](c2cc3ccc(C)c(C)c3[nH]c2=O)N2CCOCC2)cc1 19234230 KAVAASWNWHSZHD-QHCPKHFHSA-N 460.538 2.610 0 40 JFAB CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(OCC(=O)Nc2ccc(C(N)=O)cc2)cc1 22232694 AAMNEAHHXHEFSZ-UHFFFAOYSA-N 471.510 2.908 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCC[C@@H](C(=O)NCc2ccc(OCC(F)(F)F)cc2)C1 22418237 AFDOHVBEEPCGLO-MRXNPFEDSA-N 475.489 2.950 0 40 JFAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)ccc1OCC(=O)O 22743790 JIBXFMAGJQKEQV-CNHKJKLMSA-N 486.458 2.562 0 40 JFAB O=C(CN1C(=O)COc2ccccc21)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 24037530 WUOMJMLHXHZYAC-UHFFFAOYSA-N 454.836 2.828 0 40 JFAB CNS(=O)(=O)c1cc(/C=C/C(=O)NCc2cc(Cl)c3c(c2)OCCCO3)ccc1OC 24323734 CFGOGUMTJYEDBO-FNORWQNLSA-N 466.943 2.748 0 40 JFAB Cc1ccc(S(=O)(=O)N2C[C@H](O)C[C@@H]2C(=O)O[C@@H](C)C(=O)Nc2ccccc2Cl)cc1C 32776034 GVIGZBHDOLOBFV-RZQQEMMASA-N 480.970 2.651 0 40 JFAB COc1ccc(S(=O)(=O)N[C@H](C(=O)NCCc2cc(Cl)c3c(c2)OCCO3)C(C)C)cc1 32854723 QBOZTGMRFQTTKX-FQEVSTJZSA-N 482.986 2.782 0 40 JFAB COc1ccc2c(COC(=O)c3ccc(S(=O)(=O)NC[C@H]4CCCO4)cc3)cc(=O)oc2c1 32946828 IXKAMWBGEWRXRI-GOSISDBHSA-N 473.503 2.616 0 40 JFAB Cc1ccc(-c2ccc3nn(CC(=O)N4CCN(c5ccccc5F)CC4)c(=O)n3n2)cc1C 33309456 RGSFQQBNWSXCDX-UHFFFAOYSA-N 460.513 2.663 0 40 JFAB O=C1Cc2cc(S(=O)(=O)NC[C@H](c3ccccc3)S(=O)(=O)c3cccs3)ccc2N1 33326495 PQKKDPZXVZWXJS-GOSISDBHSA-N 462.574 2.736 0 40 JFAB O=C(NCc1ccccc1)C(=O)NC[C@H](c1ccco1)N1CCN(c2ccccc2F)CC1 56945683 QLJDFKFGSUDOQQ-JOCHJYFZSA-N 450.514 2.715 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N[C@H](C)C(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 62273500 JPUQYBNIHLWQLQ-LJQANCHMSA-N 497.621 2.919 0 40 JFAB CCOC(=O)c1ccc(NC(=O)Cn2nc3cc(-c4ccc(OC)cc4)nc(C)n3c2=O)cc1 67226525 BJPCWHZZHAJRIK-UHFFFAOYSA-N 461.478 2.690 0 40 JFAB CC(=O)c1ccc(NC(=O)Cn2c(=O)ncc3cc(S(=O)(=O)N4CCCC[C@@H]4C)ccc32)cc1 71772658 DRFPCBJIQHILPN-INIZCTEOSA-N 482.562 2.801 0 40 JFAB CN1CCN(Cc2ccccc2)C[C@H]1c1nnc2ccc(C(=O)NCCc3ccccn3)cn12 107189321 AYZDTKRIECVLEU-QHCPKHFHSA-N 455.566 2.586 0 40 JFAB COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(CC(N)=O)cc3)cc2)c1 222736903 RXCYBROFJBREBJ-UHFFFAOYSA-N 469.519 2.541 0 40 JFAB COC(=O)[C@@H]1CN(C(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c2ccccc2O1 222750274 DHIDUWIZYFOHOY-QFIPXVFZSA-N 488.562 2.597 0 40 JFAB CCCCNS(=O)(=O)c1ccc(OCC(=O)N2C[C@@H](C(=O)OC)Oc3ccccc32)c(Cl)c1 222842283 WSNUBUMGKYEPAK-FQEVSTJZSA-N 496.969 2.764 0 40 JFAB CC(C)(C)C(=O)Nc1nnc(S(=O)(=O)Nc2ccccc2C(=O)NCc2ccco2)s1 223028036 CCZQJLLGGUHZJV-UHFFFAOYSA-N 463.541 2.847 0 40 JFAB CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 223473558 BMXYXKXRYDYMAP-OAQYLSRUSA-N 459.612 2.665 0 40 JFAB COc1cccc(N(CCCC(=O)N2CCN(c3ccccc3OC)CC2)S(C)(=O)=O)c1 223697354 JZOFARIHBMKQKZ-UHFFFAOYSA-N 461.584 2.599 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 224001844 IHGGAGBDDYDHNW-MRXNPFEDSA-N 482.002 2.523 0 40 JFAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 225210785 LJXZFLWLLBSKCJ-IBGZPJMESA-N 491.997 2.818 0 40 JFAB CNS(=O)(=O)c1ccc(C)c(NC(=O)c2ccc3c(c2)S(=O)(=O)N=C(C)N3CC(C)C)c1 225867792 RDGGBOMXHURSMR-UHFFFAOYSA-N 478.596 2.739 0 40 JFAB COc1cccc(-c2cnc(N)nc2[C@@H]2CCCN2C(=O)c2ccnc(N3CCOCC3)c2)c1 257300299 RTUACWINDPSLCS-NRFANRHFSA-N 460.538 2.943 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCC3(c4ccccc4)CCOCC3)C2)cc1 260770401 SJIUACSCLIZFAZ-FQEVSTJZSA-N 472.607 2.961 0 40 JFAB COCCCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cccc(Cl)c3)cc2)C1 408615105 LUYKSNCKMFDUFV-MRXNPFEDSA-N 459.930 2.863 0 40 JFAB O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2Cl)C1)Nc1ccccc1Cl 408657230 OLXDDDBBBZHXQJ-GFCCVEGCSA-N 450.278 2.669 0 40 JFAB CCOc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1S(=O)(=O)N1CCCC1 408696719 DTJJNLDNPUXDPZ-UHFFFAOYSA-N 461.559 2.971 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCC)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 408927632 QWKXWSBNUWFCHG-VZIOXZNFSA-N 492.553 2.926 0 40 JFAB COc1ccccc1CN(CC(=O)NC1CCCCC1)C(=O)Cn1nnc(-c2cccs2)n1 887396 GOQGHBFDQDHYQP-UHFFFAOYSA-N 468.583 2.888 0 40 JFAB COc1ccc(OC)c(NC(=O)COC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)c1 3312596 YHABXCBDVYDEBC-UHFFFAOYSA-N 484.530 2.978 0 40 JFAB CN(C(=O)CSc1nnc(-c2ccccc2F)n1-c1ccccc1)[C@@H]1CCS(=O)(=O)C1 3370464 PSAUMWXCAHDOQK-MRXNPFEDSA-N 460.556 2.811 0 40 JFAB COc1ccc(NC(=O)CSc2nnc(Cn3c(=O)sc4ccccc43)n2C)c(OC)c1 6577181 MJGQAKBWDRQIIR-UHFFFAOYSA-N 471.564 2.988 0 40 JFAB CCOc1ccc(N(CC(=O)NC(C)(C)C)C(=O)Cn2nnc(-c3ccc(F)cc3)n2)cc1 6600888 CLKXCVQOVVHMEM-UHFFFAOYSA-N 454.506 2.826 0 40 JFAB COc1ccc2cc(CN(C[C@H]3COCCO3)S(=O)(=O)c3ccc(Cl)cc3)c(=O)[nH]c2c1 8582822 DUZGEINFFUFFGA-IBGZPJMESA-N 478.954 2.796 0 40 JFAB O=C(Nc1ccccc1N1CCOCC1)c1ccc(Cl)c(S(=O)(=O)NC[C@@H]2CCCO2)c1 8727169 RQVPOIXCXSWKAA-KRWDZBQOSA-N 479.986 2.886 0 40 JFAB CCOc1ccc(C(=O)Nc2nnc(SCC(=O)NC[C@@H]3CCCO3)s2)cc1OCC 8823471 UPACYDWJMJCRBK-AWEZNQCLSA-N 466.585 2.975 0 40 JFAB Cc1cccc(N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)CC2=O)c1C 9191190 BCAMAQZJROJCGJ-QGZVFWFLSA-N 465.535 2.886 0 40 JFAB CCOc1ccc(N[C@H](C(=O)N2CCCC2)c2ccccc2)cc1S(=O)(=O)N1CCOCC1 9477955 URYWVTBTHJLUKF-QHCPKHFHSA-N 473.595 2.882 0 40 JFAB COc1cc(C(=O)OCC(=O)N(CC(C)C)[C@H]2CCS(=O)(=O)C2)ccc1OCC(C)C 9536403 CIBLOIYRVRTMEP-SFHVURJKSA-N 455.573 2.559 0 40 JFAB C[C@H](Sc1nnc(COc2ccccc2Cl)n1C1CC1)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1 9606835 KTPPTNJRDJLAHA-DZGCQCFKSA-N 485.031 2.972 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)NCCc3c[nH]c4ccccc34)CC2=O)cc1 9672081 NPKZRYNQPKWQKR-IBGZPJMESA-N 482.606 2.910 0 40 JFAB Nc1c(C(=O)CSc2nnc(-c3ccco3)n2C2CCCCC2)c(=O)[nH]c(=O)n1C1CC1 9713775 SSWTYBCNAZGYFC-UHFFFAOYSA-N 456.528 2.785 0 40 JFAB O=S(=O)(NC[C@@H](c1ccco1)S(=O)(=O)c1ccc(F)cc1)c1ccc2c(c1)OCCO2 9741142 UCYUXXLHEWTAHQ-FQEVSTJZSA-N 467.496 2.683 0 40 JFAB Cc1c(C)n2c3c(=O)n(CC(=O)OCc4ccccc4)c(=O)n(C)c3nc2n1-c1ccc(F)cc1 9829494 PBAUOJUMKDTDIC-UHFFFAOYSA-N 475.480 2.638 0 40 JFAB COc1ccc(NC(=O)CSC(Nc2ccc(F)cc2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9973926 IMSLLMGCJVHBJL-UHFFFAOYSA-N 472.498 2.880 0 40 JFAB COc1ccc(OC)c(NC(=O)COC(=O)[C@H](CC(C)C)N2C(=O)c3ccccc3C2=O)c1 10860540 HTZXQYJKEUGTSV-IBGZPJMESA-N 454.479 2.896 0 40 JFAB C[C@@H](c1ccc(F)cc1)N(C)C(=O)CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 11498469 RXLNMJDUHAZJMP-KRWDZBQOSA-N 451.539 2.881 0 40 JFAB Cn1c(=O)c2c(SCC(=O)Nc3ccc(F)cc3)nc(-c3ccc(F)cc3)nc2n(C)c1=O 11758186 CJJVRMMJJDTKEK-UHFFFAOYSA-N 469.473 2.703 0 40 JFAB O=C(CNc1nc2ccccc2nc1NS(=O)(=O)c1ccc2c(c1)OCCO2)NCc1ccco1 12544842 XGGMPDZWQIMUQZ-UHFFFAOYSA-N 495.517 2.523 0 40 JFAB CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)CC3(CCCC3)C2=O)cc1 12789743 UCVLSJNOUSCCKY-UHFFFAOYSA-N 461.584 2.898 0 40 JFAB CCC(C)(C)NC(=O)[C@@H](c1ccc(OC)c(OC)c1)N(CCOC)C(=O)Cn1nnc2ccccc21 13024105 KFBJRZHGHSNXGV-XMMPIXPASA-N 497.596 2.970 0 40 JFAB CCOC(=O)Cc1csc(NC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)n1 13304336 CHOSEDRVEHVFSC-UHFFFAOYSA-N 456.501 2.878 0 40 JFAB CCOC(=O)CN(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCC1)c1ccc(OCC)cc1 13507168 OXJLJIKWCSAKPM-DEOSSOPVSA-N 499.564 2.600 0 40 JFAB O=C1C[C@@H](c2ccc(OCCCCCCOc3ccc([C@H]4CC(=O)NC4=O)cc3)cc2)C(=O)N1 13509606 CUOGGHGQUZPYMN-SZPZYZBQSA-N 464.518 2.965 0 40 JFAB CC(=O)c1ccc(N2CCN(C(=O)COC(=O)c3ccc4c(c3)NC(=O)[C@H](C)S4)CC2)c(F)c1 14704807 LWDSGXPNMZRDBE-HNNXBMFYSA-N 485.537 2.967 0 40 JFAB COc1ccc2c(CC(=O)N3CCN(S(=O)(=O)c4ccc(F)cc4F)CC3)coc2c1 15038988 GLBLBHFASKZXTH-UHFFFAOYSA-N 450.463 2.795 0 40 JFAB O=C1[C@@H]2[C@@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1C1CCCCC1 16013225 JLCKGBJATVXWHP-CQAGSAPUSA-N 463.509 2.827 0 40 JFAB O=c1c2nnn(Cc3ccccc3)c2ncn1Cc1nc(-c2ccc(Br)cc2)no1 16844660 JORAUBJZZHVTKF-UHFFFAOYSA-N 464.283 2.897 0 40 JFAB COc1ccc(C)c(S(=O)(=O)N2CCC[C@@H]2C(=O)N2CCN(Cc3ccccc3)CC2)c1 22230053 WLJKMZYTPZHXQD-JOCHJYFZSA-N 457.596 2.501 0 40 JFAB CCC[C@]1(c2ccccc2)NC(=O)N(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)C1=O 22918546 KBTCOEFSTGUXBV-RUZDIDTESA-N 450.539 2.738 0 40 JFAB CCOC(=O)c1c(C)oc2nc(CSc3nnnn3-c3cccc(NC(C)=O)c3)nc(N)c12 23073278 JWYFTKGFPVTQMY-UHFFFAOYSA-N 468.499 2.517 0 40 JFAB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)NN2C(=O)NC3(CCC(C)CC3)C2=O)cc1 23872933 IPFRWAFUXAUSRB-UHFFFAOYSA-N 459.506 2.840 0 40 JFAB COc1ccc([C@H](NC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)c2nccn2C)cc1 24025937 DEWFDSYJCIGGRU-PXNSSMCTSA-N 474.608 2.797 0 40 JFAB COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCCN1S(=O)(=O)c1ccc(C)cc1 26772100 FESZYSFJGXZGNV-DHIUTWEWSA-N 483.590 2.920 0 40 JFAB biogenic O=C(CCOc1cccc(F)c1)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 30114076 MEDRNPIDVLPESU-UHFFFAOYSA-N 477.377 2.952 0 40 JFAB CCOC(=O)[C@@H](c1ccc(Cl)cc1)N1CCN(C(=O)c2ccc3c(c2)OCC(=O)N3)CC1 32850854 IIDCXPWFZFXSGK-OAQYLSRUSA-N 457.914 2.733 0 40 JFAB COc1cc2ncn(CCC(=O)N3CCN(C/C=C/c4ccccc4)CC3)c(=O)c2cc1OC 36365642 FCGPYUVKYTXWEC-RMKNXTFCSA-N 462.550 2.661 0 40 JFAB COCC(=O)N1CCN(c2oc(-c3ccc(OC)cc3)nc2S(=O)(=O)c2ccc(F)cc2)CC1 40488394 FHUOCYJBYCHVOZ-UHFFFAOYSA-N 489.525 2.617 0 40 JFAB COCCn1nnnc1[C@H](c1cc2cc(C)ccc2[nH]c1=O)N(Cc1ccco1)C[C@@H]1CCCO1 57608136 XTHSKNDRARHFBI-REWPJTCUSA-N 478.553 2.833 0 40 JFAB COc1cc(NC(=O)Cn2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)c3sccc32)cc(OC)c1 67207214 AIXVBZDHAWIHQD-UHFFFAOYSA-N 495.513 2.658 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 223652695 GOSNMCDOCDWUPI-KRWDZBQOSA-N 466.003 2.968 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 224365667 OTQNJIKPJRHUSD-OAQYLSRUSA-N 463.575 2.844 0 40 JFAB Cc1cc(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)ccc1F 224426295 DMWWEBQNUWXKMZ-UHFFFAOYSA-N 456.561 2.666 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 224545662 ROYHJXBJMVHGLP-JOCHJYFZSA-N 475.611 2.568 0 40 JFAB CCCN1CC(=O)N2CC[C@@H](CC(=O)NCCN3CCCC3)[C@@H](/C=C\COc3ccccc3C1)C2 253396450 DUZKNLPFOFTZBN-JZODFCAHSA-N 482.669 2.914 0 40 JFAB CC(=O)N[C@H]1C[C@@H](C(=O)O)N(CC2(O)CCN(c3cccc(C)c3)CC2)[C@H]1c1ccccc1 257201720 AITBWFWVWSQXRI-HJOGWXRNSA-N 451.567 2.731 0 40 JFAB CC[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)c1ccc(S(C)(=O)=O)cc1 260907996 VVGUMABBPYFCEO-UWJYYQICSA-N 482.599 2.897 0 40 JFAB CCc1ccccc1NC(=O)COc1ccc(N2C[C@H](C(=O)NC[C@H]3CCCO3)CC2=O)cc1 408615570 QUHHZZZDQMGABS-DENIHFKCSA-N 465.550 2.915 0 40 JFAB COc1ccc(CNC(=O)[C@@H]2C[C@H](O)CN2C(=O)Cc2ccccc2F)c(C(F)(F)F)c1 1544876484 UQSOACZYYLZCFV-KXBFYZLASA-N 454.420 2.674 0 40 JFAB O=C(CN1CCC[C@]2(CCCN(S(=O)(=O)c3ccc4ncsc4c3)C2)C1)N1CCCC1 2056223793 BJSVZDWAEBSLLQ-QFIPXVFZSA-N 462.641 2.785 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1 3312560 LTWLVGHLYJOMCE-UHFFFAOYSA-N 489.579 2.560 0 40 JFAB CC(=O)Oc1ccc([C@@H]2c3cc(OC(C)=O)c(OC(C)=O)cc3C[C@@H]3C(=O)OC[C@@H]32)cc1OC(C)=O 4404421 DNMNGEFEECGXMP-ZYLNGJIFSA-N 496.468 2.865 0 40 JFAB Cc1ccc(C)c(Cn2nnc3c(=O)[nH]c(C4CCN(S(=O)(=O)c5ccccc5)CC4)nc32)c1 6161760 FJZLLZUVJMSPOI-UHFFFAOYSA-N 478.578 2.748 0 40 JFAB Fc1ccc(N2CCN(C[C@H]3CN4CC[C@H]3C[C@@H]4CNC(=S)NCc3ccco3)CC2)cc1 8635652 YAMDZRGLCGNIEL-SXWKCWPCSA-N 471.646 2.915 0 40 JFAB biogenic,in-vitro Cc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCN(C(=O)[C@@H]3CCCN3)CC2)cc1 8788915 PKOQCPDRDAJQRO-ZEQRLZLVSA-N 462.594 2.652 0 40 JFAB biogenic CCOC(=O)C1=C(CSc2nnnn2C2CC2)NC(=O)N[C@H]1c1ccccc1OC(F)F 9515620 XDIVIUYQZSQCMK-HNNXBMFYSA-N 466.470 2.573 0 40 JFAB CCCCn1c(=O)n(CC(=O)N[C@@H]2CCCc3ccccc32)c(=O)c2c1ncn2Cc1ccco1 9548446 ZGIAZKFVKJPUDZ-OAQYLSRUSA-N 475.549 2.995 0 40 JFAB CC(=O)N1CCCc2cc(S(=O)(=O)N3C[C@H](C(=O)N4CCCCC4)Oc4ccccc43)ccc21 9583411 UZQXKIDSXRUKFG-XMMPIXPASA-N 483.590 2.955 0 40 JFAB CC(=O)N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)Oc2ccccc21 9672303 GRCWUGLDCAWYRX-SFHVURJKSA-N 458.521 2.697 0 40 JFAB CC1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC1 9673279 KBQKCQBPBLMYRB-PSGUAHCZSA-N 471.623 2.547 0 40 JFAB C[C@@H](NC(=O)CSc1nnc(C[C@@H]2CCS(=O)(=O)C2)n1C)c1ccc2ccccc2c1 9862097 WSPFNOJUXICMQN-CVEARBPZSA-N 458.609 2.915 0 40 JFAB Cn1nc(-c2cccc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)c2)ccc1=O 10325125 QTYJVUZJZUAMRE-UHFFFAOYSA-N 452.536 2.874 0 40 JFAB CCn1c(SCC(=O)N(CC(C)C)[C@@H]2CCS(=O)(=O)C2)nc2sc(C)c(C)c2c1=O 11132940 WAXJRTPJWJXLQY-OAHLLOKOSA-N 471.670 2.859 0 40 JFAB O=C(CNC[C@@H]1CCCO1)Nc1ccc(Oc2ccc(NC(=O)CNC[C@@H]3CCCO3)cc2)cc1 12492849 HEYXRNRBXHSXGH-ZEQRLZLVSA-N 482.581 2.893 0 40 JFAB COc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCCC3)c3ccc(F)cc3)n2)cc1OC 12705006 DSYNIHCDWALIGW-UHFFFAOYSA-N 496.543 2.979 0 40 JFAB O=C([C@@H]1COc2ccccc2O1)N1CCN(Cc2nc3scc(-c4ccco4)c3c(=O)[nH]2)CC1 12795238 VUWNTJMNWCXVDR-IBGZPJMESA-N 478.530 2.729 0 40 JFAB CC(C)[C@H](NC(=O)[C@@H](C)NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)O 12883379 CMRHZPPVBJRKQQ-MJGOQNOKSA-N 475.586 2.685 0 40 JFAB biogenic Cc1ccc(OCC(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)c(Br)c1 12981586 NLNYXEDCIKJBHO-UHFFFAOYSA-N 477.384 2.550 0 40 JFAB CC(C)[C@@H](CNC(=O)C1CCN(C(=O)c2ccc(Br)cc2)CC1)N1CCOCC1 12998715 YFZOOKPYSNZMNY-HXUWFJFHSA-N 466.420 2.774 0 40 JFAB COCCn1nnnc1[C@H](c1ccc(OC)cc1OC)N1CCN(c2nc3ccccc3s2)CC1 13496388 KCODCXNDJUDTOP-QFIPXVFZSA-N 495.609 2.858 0 40 JFAB CC(C)OC(=O)c1cc2c(ccn2C)n1CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 13565039 MMQZSWIUQAYRFT-UHFFFAOYSA-N 466.538 2.618 0 40 JFAB Cc1c(NS(C)(=O)=O)cccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 13676751 AREQCSVRFIRLCM-UHFFFAOYSA-N 466.566 2.876 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)N[C@@H]3CCN(Cc4ccccc4)C3)c2c1 14043242 MLWSCQLRSJXTRS-LJQANCHMSA-N 482.606 2.563 0 40 JFAB C[C@@]1(c2ccc(F)c(F)c2)NC(=O)N(CC(=O)Nc2ccccc2C(=O)NCc2ccco2)C1=O 14246583 XBFXIAVZSZWNPG-DEOSSOPVSA-N 482.443 2.894 0 40 JFAB COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2CCO[C@@H]3c2cc(OC)ccc2OC)cc1 15109241 KJVUTBOPNWTWPT-XMMPIXPASA-N 477.517 2.851 0 40 JFAB O=C1O[C@@](c2ccc(OP(=O)(O)O)cc2)(C2C=CC(OP(=O)(O)O)C=C2)c2ccccc21 16524410 BEAJWFHTHDWHOU-ZNQCYWAISA-N 480.302 2.792 0 40 JFAB O=C(NCC1(c2ccccc2)CCC1)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 19078670 ZSYFNCSBWCOJIZ-UHFFFAOYSA-N 471.608 2.829 0 40 JFAB Cc1ccc([C@H](NC(=O)Cn2cc(S(=O)(=O)N3CCCC3)ccc2=O)c2cccs2)cc1 19298195 MUKCOHYVOUNNRW-QHCPKHFHSA-N 471.604 2.909 0 40 JFAB COc1cccc([C@H]2c3c(oc4cc(OC)ccc4c3=O)C(=O)N2CCN2CCOCC2)c1 20308512 YEBLVHCGPKAABK-QFIPXVFZSA-N 450.491 2.688 0 40 JFAB CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1S[C@H](C)C(=O)Nc1nccs1 20416402 XQXDNUZBVGEOPY-GFCCVEGCSA-N 484.604 2.979 0 40 JFAB CC(C)c1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)NCCCN1CCOCC1 20568050 HTRYMYXNFYLVDV-UHFFFAOYSA-N 457.596 2.824 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC 20609308 XUIQWIMTXIPKGN-ZRELAVNMSA-N 480.542 2.521 0 40 JFAB CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)Cn1cnc2c(cnn2C)c1=O 22241180 GWZNPQFQFPXQEL-UHFFFAOYSA-N 490.520 2.818 0 40 JFAB Cc1cccc(-c2nnc(S)n2CC(=O)NN2C(=O)N[C@](C)(CCc3ccccc3)C2=O)c1 23948892 BFZHJPDGTXLSSX-HSZRJFAPSA-N 464.551 2.517 0 40 JFAB CCNC(=O)c1cc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)ccc1OC 26112154 QSQKUPVHFRQGBD-UHFFFAOYSA-N 471.501 2.975 0 40 JFAB CCOC(=O)N1CCN(S(=O)(=O)c2ccc(SC)c(C(=O)N3CCC(C)CC3)c2)CC1 26118428 GRWYSJGYHPPXGI-UHFFFAOYSA-N 469.629 2.743 0 40 JFAB CCCCn1c(N)c(N(CCC(C)C)C(=O)[C@H]2CC(=O)N(c3ccc(C)c(F)c3)C2)c(=O)[nH]c1=O 26364666 MWUIUYOABGUSJP-KRWDZBQOSA-N 487.576 2.799 0 40 JFAB O=C(CCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)N1CCC(C(=O)N2CCCCCC2)CC1 28081617 WYXJAPFPHCHNJX-UHFFFAOYSA-N 476.581 2.683 0 40 JFAB O=C1NC2(CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)N=C1c1ccc(Br)cc1 35432689 QEPWUEDLJUHSEY-UHFFFAOYSA-N 484.322 2.827 0 40 JFAB Cc1noc(C)c1CN1CCN([C@H](C(=O)O)c2c[nH]c3ccc(NC(=O)CCC(=O)O)cc23)CC1 36357446 HLYMQAGJAVWLON-QHCPKHFHSA-N 483.525 2.520 0 40 JFAB COCC(=O)N1CCN(c2oc(-c3ccccc3C)nc2S(=O)(=O)c2ccccc2)CC1 40488384 KHWBGVAQEWZEMY-UHFFFAOYSA-N 455.536 2.778 0 40 JFAB COC(=O)C1=C(CN2CCN(c3cccc(OC)c3)CC2)NC(=O)N[C@@H]1c1ccccc1Cl 57414974 CNXNAODPILIGCD-JOCHJYFZSA-N 470.957 2.952 0 40 JFAB CCOC(=O)c1ccc(NC(=O)CSc2ncnc3nc(N4CCOCC4)sc23)cc1 57506767 TYJVRDLIXOYWJA-UHFFFAOYSA-N 459.553 2.830 0 40 JFAB CC[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1OC)c1ccc(OC)c(C)c1 223987763 YCNGSFPRRRJYLB-HXUWFJFHSA-N 462.568 2.914 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C 224215801 STAXJGFESRIOKW-NRFANRHFSA-N 492.617 2.690 0 40 JFAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 225467187 GKQLJCDZRFYXPH-MRXNPFEDSA-N 467.538 2.673 0 40 JFAB O=C(NCc1ccc(CN2CCCC2=O)cc1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 225490120 ZFNVVTRKLNSZMX-UHFFFAOYSA-N 473.570 2.665 0 40 JFAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCSc2nc(C)n[nH]2)Cc2ccccc2F)cc1 226022234 LHAZXQXPCBBRJU-UHFFFAOYSA-N 477.587 2.660 0 40 JFAB Cn1nccc1C(=O)N1CCC(COc2ccc(Cl)cc2)(CC(=O)N2CCOCC2)CC1 257254537 KDOLDDKFEJYJFR-UHFFFAOYSA-N 460.962 2.624 0 40 JFAB COc1ccc(S(=O)(=O)N[C@@H]2CC[C@@]3(CO)C[C@H](c4ccccc4)C[C@](C)(O3)[C@H]2O)cc1 257326113 WVWJVENFRAYHJQ-HOTKZRPMSA-N 461.580 2.581 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3C)OCO4)c(=O)n2[C@@H]1c1cccc(OC)c1 408980937 GQYWJVXTBQGUMN-VVOOWDFBSA-N 492.553 2.844 0 40 JFAB COc1cccc(NC(=O)CSc2nc(=Nc3ccccc3)nc(N3CCOCC3)[nH]2)c1 409392631 SJADSTOVQWAMNM-UHFFFAOYSA-N 452.540 2.613 0 40 JFAB O=C1CC[C@@H](C(=O)NCc2ccncc2)NC(=O)c2cc(Cl)ccc2OCCCCCN1 643570483 BPLLBFYTVLGXJE-IBGZPJMESA-N 458.946 2.609 0 40 JFAB CCOc1ccc2[nH]c(=O)c(CN(CCO)C(=S)Nc3ccccc3C(=O)OC)cc2c1 885176 HXUWXQOJMNGVGI-UHFFFAOYSA-N 455.536 2.905 0 40 JFAB COc1c2c(cc3c1[C@@H](c1c(O)n(-c4ccc(C)cc4)c(S)nc1=O)N(C)CC3)OCO2 1322868 QFJYIXAGLKQZRE-SFHVURJKSA-N 453.520 2.850 0 40 JFAB biogenic O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1)NCc1ccco1 2654708 JCXASFLQACWRAV-UHFFFAOYSA-N 462.911 2.885 0 40 JFAB C[C@@H](O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)c1ccc(Br)s1 3296897 JJOYASIRQQJVQB-RFAUZJTJSA-N 496.788 2.618 0 40 JFAB O=C(/C=C/c1ccc2ccccc2n1)OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 6243584 HFYQKLVKWILVNS-FMIVXFBMSA-N 499.976 2.978 0 40 JFAB COc1ccccc1NC(=O)[C@@H](C)OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1 8723473 HTLGHWGBWZMSBN-MRXNPFEDSA-N 475.567 2.730 0 40 JFAB CC[C@@H](c1nnc(SCC(=O)N2CC(=O)NC(=O)C23CCCCC3)n1Cc1ccccc1)N(C)C 8924171 TUPKZTTXJABMNV-IBGZPJMESA-N 498.653 2.619 0 40 JFAB Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc3c(c2)OCO3)cc1 9094868 CFOSDSKJBWHSKV-NRFANRHFSA-N 452.532 2.930 0 40 JFAB COc1ccc(NC(=O)CSc2nnc(CNC(=O)c3cccc(C)c3)n2C)c(OC)c1 9327656 NYHJNTDOTRMSJB-UHFFFAOYSA-N 455.540 2.802 0 40 JFAB Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1S(=O)(=O)Nc1ccccc1 9356117 MLURQHRUOIMIRJ-UHFFFAOYSA-N 499.614 2.943 0 40 JFAB COc1cc(NC(=O)CSc2nc3nccnc3c(=O)n2Cc2ccco2)cc(OC)c1 9405227 KKPHEWYUTBRSMX-UHFFFAOYSA-N 453.480 2.576 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@H](C)c3ccc(-n4cncn4)cc3)C2)cc1 9577038 IZBAMQJSQNWHND-IEBWSBKVSA-N 469.567 2.554 0 40 JFAB CCS(=O)(=O)c1ccc(-c2ccc(NS(=O)(=O)c3cc(OC)ccc3OC)cc2)nn1 9650607 YXWXQFVNCJIHMZ-UHFFFAOYSA-N 463.537 2.755 0 40 JFAB O=C(c1cccc(Br)c1)N1CCN(c2ncnc3c2nnn3Cc2ccccc2)CC1 9851724 QLCOFIQGUPCICO-UHFFFAOYSA-N 478.354 2.995 0 40 JFAB O=C(c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Br)cc1)N1CCOCC1 10119465 BHACZLQSPWJQTO-UHFFFAOYSA-N 451.342 2.673 0 40 JFAB CCCCN(C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)[C@H]1CCS(=O)(=O)C1 10641475 NBDOSRLWVNZVIC-FQEVSTJZSA-N 476.620 2.867 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)C2(C(=O)NCc3ccc(N4CCOCC4)nc3)CCCC2)c1 10719941 HNDNGUYZYSRNKZ-UHFFFAOYSA-N 457.596 2.938 0 40 JFAB Cc1ccc(Cc2cnc(NC(=O)CCc3c(C)nc(N4CCOCC4)[nH]c3=O)s2)cc1 11172032 LXFUMTVTAYJOQZ-UHFFFAOYSA-N 453.568 2.842 0 40 JFAB O=C(O)C[C@@H]1CCN(C(=O)c2cccs2)C[C@@H]1CCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 12480884 VYZNWXYIRKOUNZ-LWYYNNOASA-N 469.607 2.972 0 40 JFAB biogenic,in-vitro Cc1c(N(C)S(=O)(=O)c2cccc(C(=O)Nc3cccnc3)c2)c(=O)n(-c2ccccc2)n1C 12509932 UXMDAGBEGCQFOZ-UHFFFAOYSA-N 477.546 2.957 0 40 JFAB CCOc1ccc(OCCNC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)cc1 12917268 NOPFMGKQWOPZOQ-UHFFFAOYSA-N 474.004 2.895 0 40 JFAB CC(C)C[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1cccc(C(=O)NC2CC2)c1 12972615 SJLYFCLXHXCZLY-LJQANCHMSA-N 454.552 2.671 0 40 JFAB O=C(c1ccc2c(c1)OCCCO2)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 12975087 LJEBNYPALDLZTG-UHFFFAOYSA-N 481.368 2.757 0 40 JFAB CCOC(=O)c1cc(C(C)C)sc1NC(=O)CN1CCN(S(=O)(=O)c2ccccc2)CC1 13031342 LMDRQEKICIYYOR-UHFFFAOYSA-N 479.624 2.993 0 40 JFAB COc1ccc([C@H]2NC(=S)N(c3ccccc3OC)C(C)=C2C(=O)N2CCOCC2)cc1O 13039818 FVXPHQDLCZLWDG-JOCHJYFZSA-N 469.563 2.978 0 40 JFAB COc1cccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(C(=O)O)cc4)c(=O)n32)c1 13135829 KDSKIFOWMSGVQT-PZDOZLBDSA-N 492.553 2.894 0 40 JFAB CCCCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NCCOC)c1cccc(OC)c1 13508994 XDUVXIQVDBQQPA-HSZRJFAPSA-N 453.543 2.573 0 40 JFAB CCOC(=O)c1ccc(NC(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)CC)c(C)c1 13667962 SVTRBZXRNIETBR-UHFFFAOYSA-N 462.524 2.738 0 40 JFAB Cc1nc(NC(=S)NC(=O)c2ccc3c(c2)OCCO3)ccc1I 14270756 NEXGGDOZTLXUPG-UHFFFAOYSA-N 455.277 2.893 0 40 JFAB CCn1c(SC[C@H](O)COc2ccc(C)cc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 15245418 QPNQOMUPKBUMSI-GOSISDBHSA-N 491.635 2.918 0 40 JFAB CCOC(=O)C1=C(CSc2nnnn2-c2c(C)cccc2C)NC(=O)N[C@@H]1c1ccco1 15520711 MWQGVHJYWDTLEO-QGZVFWFLSA-N 454.512 2.836 0 40 JFAB COC(=O)c1cc(NC(=O)CN(C)S(=O)(=O)c2ccc3ccccc3c2)cc(C(=O)OC)c1 16188081 APGAXOJMSUGAGR-UHFFFAOYSA-N 470.503 2.672 0 40 JFAB CCCCN1C(=O)[C@H]2[C@@H](C1=O)[C@H]([C@H](O)c1ccc(Cl)cc1)N[C@@]21C(=O)Nc2ccccc21 20572328 FCCFRZPQNNQUST-UFUUVDDWSA-N 453.926 2.594 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@H]1CCCN1S(=O)(=O)c1cc(OC)ccc1C 22230251 XFKMTXKWFZTJNX-GOSISDBHSA-N 492.550 2.599 0 40 JFAB Cc1cc(Cl)ccc1N(CC(=O)NCCCN1CCN(C)CC1)S(=O)(=O)c1ccccc1 22829469 AHVSDBMBUKEKGJ-UHFFFAOYSA-N 479.046 2.597 0 40 JFAB CC(C)CNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 29761761 DBAAREKQOACPSI-UHFFFAOYSA-N 479.986 2.999 0 40 JFAB CCN1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2Cl)CC1 33654463 VJUHGSRQQKMHQO-UHFFFAOYSA-N 463.987 2.634 0 40 JFAB Cc1cc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(CN([C@H](C(=O)NC5CCCC5)c5ccc(F)cc5)C(=O)[C@H]24)O3)no1 35290046 YGGQLDKANGSLLH-XQHPTCSASA-N 494.523 2.643 0 40 JFAB COc1cc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)cc(OC)c1 35442911 OHYRLFAOBJZEMC-UHFFFAOYSA-N 461.584 2.772 0 40 JFAB Cc1cc(-n2c(C)cc(C(=O)CN3CCN(CC(=O)Nc4ccc(F)cc4)CC3)c2C)no1 84080274 RJUMZOAMJHRLLG-UHFFFAOYSA-N 453.518 2.969 0 40 JFAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)[C@H](C)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O 101477200 MOZUUTYNJPFUGH-RCCFBDPRSA-N 471.554 2.599 0 40 JFAB O=C(O)c1cn(C2CC2)c2cc(N3CCN(S(=O)(=O)Cc4ccccc4)CC3)c(F)cc2c1=O 164265181 IRTOTUSKHZHZTK-UHFFFAOYSA-N 485.537 2.826 0 40 JFAB CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 223552281 ZKKNVUSGIIGVRN-FQEVSTJZSA-N 499.633 2.987 0 40 JFAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)N1CCN(C/C=C/c2ccccc2)CC1 223988337 LCQRBYZQVDLSRF-JXMROGBWSA-N 471.623 2.736 0 40 JFAB COc1cc(C)c(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)cc1C(C)C 224269014 RHLAWUPURGNHAV-UHFFFAOYSA-N 470.613 2.735 0 40 JFAB CC[C@H](NC(=S)Nc1cccc(N(C)S(C)(=O)=O)c1)c1ccc(S(C)(=O)=O)cc1 225724091 PWEQCUHJSTWPRF-SFHVURJKSA-N 455.627 2.924 0 40 JFAB Cc1n[nH]c(SCCNC(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)n1 226075257 KOYGLTOLKWQPBL-UHFFFAOYSA-N 478.427 2.729 0 40 JFAB CNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12 524732067 VXIBVKLAZXVRSJ-IGKIAQTJSA-N 494.551 2.891 0 40 JFAB biogenic C[C@@]12C[C@@H](c3ccccc3O1)[C@@H](C(N)=O)C(=O)N2CCCc1nc(Cc2cccs2)no1 524733089 SSAXVQAXVNYWEW-GRWTVWFQSA-N 452.536 2.881 0 40 JFAB O=C(NCCN1CCOCC1)c1ccc2c(c1)CNCCCCCCCN2C(=O)c1ccncc1 643585110 ZTMSMWWIKXYVHL-UHFFFAOYSA-N 479.625 2.844 0 40 JFAB CNC(=O)[C@@H]1CN(Cc2ccccc2)CCN1C(=O)c1cccc(Nc2nc(C)cc(C)n2)c1 2037808068 VPGKNHVAHRQULQ-QHCPKHFHSA-N 458.566 2.910 0 40 JFAB CCCN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21 2058939 JXKDKSNGPFTMME-RKKARLDVSA-N 487.581 2.925 0 40 JFAB CCOC(=O)c1ccccc1NC(=O)[C@H]1CCC(=O)N1[C@@H]1OC(=O)c2c1ccc(OC)c2OC 2092853 NFWBUOMOVPZGGH-OPAMFIHVSA-N 468.462 2.679 0 40 JFAB Cc1nn(CCCNC(=O)c2cc3ncc(Br)cn3n2)c(C)c1Br 2791923 OTTHIOHIKKOMON-UHFFFAOYSA-N 456.142 2.888 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3O)c(=O)n2[C@@H]1c1ccc(C)c(OC)c1 8452244 MYXXULSJBQKWQU-WVWKGNOCSA-N 494.569 2.830 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)CCc3c[nH]c4ccccc34)CC2)c(C)c1 8649668 ISCIJQXOAJOUOL-UHFFFAOYSA-N 483.590 2.794 0 40 JFAB CC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)Nc2ccccc2N2CCN(C)CC2)cc1 8825439 QZIXPKBXDFUKFT-UHFFFAOYSA-N 472.611 2.680 0 40 JFAB Cc1c(CCC(=O)N[C@@H]2CS(=O)(=O)C[C@H]2O)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12 9304008 FRYWEYRCEHFHJG-NHCUHLMSSA-N 499.516 2.860 0 40 JFAB O=C(NCc1ccc(F)cc1)C1CCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)CC1 9435271 SPMRSXFLBAOEIO-UHFFFAOYSA-N 459.543 2.670 0 40 JFAB O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 9579803 WQZIUVHBYKGFRT-KRWDZBQOSA-N 495.598 2.650 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)C[C@H]3Sc4ccccc4NC3=O)CC2)cc1 9783586 ZRRUUNXQKMGHGA-HXUWFJFHSA-N 459.593 2.721 0 40 JFAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)CNc1cccc(S(=O)(=O)N2CCOCC2)c1 9951909 BQGXDLBZXOELLQ-INIZCTEOSA-N 474.608 2.949 0 40 JFAB CCc1cnc2c(c1SCC(=O)Nc1nc3ccc(C)cc3s1)c(=O)n(C)c(=O)n2C 10216605 NUITYSBVHPYYMZ-UHFFFAOYSA-N 455.565 2.844 0 40 JFAB O=C(Cn1cnc2cc(F)c(F)cc21)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 12634573 WHUXEMLPFIJNIQ-UHFFFAOYSA-N 470.885 2.628 0 40 JFAB C[C@H](SCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C(=O)NCc1nnc2ccccn12 12844524 BRDJMYOTKSWKKX-LBPRGKRZSA-N 454.581 2.844 0 40 JFAB COc1ccc(-c2nnc(SCC(=O)NCCSc3ccc(C)cc3)n2N)c(OC)c1 12985719 PAQKIGRIILWRRR-UHFFFAOYSA-N 459.597 2.985 0 40 JFAB CCn1cc(C(=O)NCC(=O)N[C@H](C)Cc2c[nH]c3ccccc23)c(=O)c2cc3c(cc21)OCO3 13629382 LKGYJDFAUKNYRP-OAHLLOKOSA-N 474.517 2.709 0 40 JFAB O=C(CNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1)Nc1ccc2ccccc2c1 13730005 RNFBEKLFHFOLMT-FQEVSTJZSA-N 451.548 2.995 0 40 JFAB COc1ccc(CCC(=O)N[C@]2(C(F)(F)F)N=C(O)N(Cc3ccc(OC)cc3)C2=O)cc1 13777890 DEWDGPMNKKHPLC-NRFANRHFSA-N 465.428 2.968 0 40 JFAB O=C1CCCN1Cc1cccc(C(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c1 14229868 MSTOADBERXDADS-GZTJUZNOSA-N 453.564 2.568 0 40 JFAB O=C(COC(=O)C[C@H]1OC(=O)c2ccccc21)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 14359862 OPBOYLICUMCHFI-HXUWFJFHSA-N 472.519 2.645 0 40 JFAB CCN(CC)C(=O)c1ccc(NC(=O)[C@@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)cc1 14750404 HGLZUIIOMQUDAC-GOSISDBHSA-N 468.579 2.968 0 40 JFAB CCOC(=O)[C@H]1CCCN(C(=O)NCCCCCCNC(=O)N2CCC[C@@H](C(=O)OCC)C2)C1 19075037 ZLYPFDNHZCTKAM-BGYRXZFFSA-N 482.622 2.516 0 40 JFAB CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2cccc4ccccc24)CC(=O)N3)CC1 19821413 OTUFMISXLUREGO-GOSISDBHSA-N 489.532 2.767 0 40 JFAB C[C@@H](C(=O)NC(C)(C)C)N(C(=O)C[S@@](=O)CC(=O)Nc1ccc(F)cc1)c1ccccc1F 19941171 MJSKOPZZJSOIHF-NJHFVCTFSA-N 479.549 2.988 0 40 JFAB COc1ccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1OC 20109102 WGXQGKLXGJGLGX-OAQYLSRUSA-N 460.596 2.995 0 40 JFAB COc1ccc(S(=O)(=O)NCc2ccc(-n3ccnc3C)cc2)cc1C(=O)N1CCCC1 20493328 ZPOXRVOALUDVFN-UHFFFAOYSA-N 454.552 2.904 0 40 JFAB CCn1c(CCC(=O)Nc2ccc(Cn3cncn3)cc2)nc2cc(S(=O)(=O)N(C)C)ccc21 23149610 NEJZBFYVFQQIPM-UHFFFAOYSA-N 481.582 2.518 0 40 JFAB Cc1ccccc1C(=O)N[C@H](C(=O)N1CCN(Cc2nc(N)c3ccccc3n2)CC1)C(C)C 24497955 DSDFIXPEOAREGH-QHCPKHFHSA-N 460.582 2.619 0 40 JFAB C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)O[C@H](C)C(=O)Nc3ccc(N(C)C)cc3)cc2)C[C@@H](C)O1 32910402 QPHSIONTWSRBKS-KZNAEPCWSA-N 489.594 2.735 0 40 JFAB CN(CC(=O)N(CCC(N)=O)Cc1ccccc1)[C@@H]1c2cc(Cl)cc(Cl)c2C[C@@H]1O 32911846 BWNBJACJEBNPBA-SIKLNZKXSA-N 450.366 2.788 0 40 JFAB COc1ccc(NC(=O)CSc2nnc(CCNC(=O)c3ccc(OC)cc3)n2C)cc1 35125948 AQODKNVGCYPQJW-UHFFFAOYSA-N 455.540 2.536 0 40 JFAB Cc1noc(C)c1COc1ccc(CC(=O)N2CCN(CC(=O)N3CCCCC3)CC2)cc1 35349169 KRCMBEHAJHXZKJ-UHFFFAOYSA-N 454.571 2.570 0 40 JFAB O=S(=O)(c1ccc(S(=O)(=O)N2CCN(C3CCCCC3)CC2)cc1)N1CCCCCC1 36312381 BBUAEVAMJJCQHV-UHFFFAOYSA-N 469.673 2.890 0 40 JFAB CC(C)CN1C(=O)[C@H]2[C@@H](C(=O)Nc3ccc(F)cc3)[C@H]3C=C[C@]2(O3)[C@@H]1C(=O)NCc1ccccc1 100431810 TUSAMHOPZWSNTH-FZXMMJFKSA-N 477.536 2.887 0 40 JFAB Cc1nc(NS(=O)(=O)c2ccccc2)sc1C(=O)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2 103464655 MIASAQKZOGFAES-HOTGVXAUSA-N 470.576 2.674 0 40 JFAB C[C@H](Sc1nc(C(C)(C)C)nc2c1c(=O)n(C)c(=O)n2C)C(=O)N[C@H](C)[C@@H]1C[C@H]2CC[C@H]1C2 104662120 NEXHRFPMLOUSBR-YXMSTPNBSA-N 473.643 2.746 0 40 JFAB O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2)C1)Nc1cc(Cl)ccc1Cl 139002432 JKRYOPUALVTFGE-ZDUSSCGKSA-N 450.278 2.669 0 40 JFAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 222865043 PADNCIQLJQUZKE-QFIPXVFZSA-N 475.611 2.793 0 40 JFAB O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)NCCOCc1ccccc1 223987667 HVDLZZFDBJVTCL-UHFFFAOYSA-N 482.558 2.986 0 40 JFAB CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 224613422 JOULMBUDNNTLGG-NRFANRHFSA-N 485.606 2.719 0 40 JFAB CN(Cc1ccccc1)[C@H]1[C@H](NC(=O)CCCC(=O)O)C[C@@H](Oc2ccc(F)c(F)c2)[C@@H]1O 257210880 BWNBLQGENNUCDA-CHOVIJNXSA-N 462.493 2.717 0 40 JFAB COc1ccc(OC)c([C@H](C)NC(=O)[C@H](C)N(c2ccc(OC)c(OC)c2)S(C)(=O)=O)c1 260762126 GOBFAXVJPWYXJQ-GJZGRUSLSA-N 466.556 2.753 0 40 JFAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 260902217 OODZGRRMAZBWIV-ROUUACIJSA-N 463.575 2.924 0 40 JFAB Cc1cc(C)cc(N([C@@H](C)C(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)c1 260949489 XHNTZRQUPMGMNB-SJORKVTESA-N 452.598 2.739 0 40 JFAB CCc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NC[C@H]4CCCO4)CC3=O)cc2)cc1 408615794 SHQQJDGOBLBVIY-AUSIDOKSSA-N 465.550 2.915 0 40 JFAB COc1ccc([C@H]2[C@H](NC(=O)c3ccc(F)cc3)C(=O)N/[N+]2=C\c2ccc(N(C)C)cc2)cc1 409057585 HMIZVRIZRKKJNV-ZEQRLZLVSA-O 461.517 2.916 0 40 JFAB COc1cc(C(=O)N2CCO[C@@](COc3ccc(F)cc3)(CC(=O)N3CCCCC3)C2)ccn1 585287481 XXDLNSDIGYXARS-VWLOTQADSA-N 471.529 2.922 0 40 JFAB Cc1ncsc1C(=O)N1CCCCNC(=O)c2cc(Cl)ccc2OC[C@H](C)NC(=O)C1 643558808 GCIOZKJNIMIPHY-ZDUSSCGKSA-N 464.975 2.654 0 40 JFAB CC(C)(C)OC(=O)N1C(=O)CC[C@H](N2C(=O)c3cc(F)c(Br)cc3C2=O)C1=O 2362803726 BUMPSVAGPXVASY-LBPRGKRZSA-N 455.236 2.637 0 40 JFAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1nnnn1Cc1ccccc1)C[C@H]1CCCO1)OCCO3 1373847 MERVIWHHDBLVSS-OAQYLSRUSA-N 488.548 2.515 0 40 JFAB COc1ccccc1NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 3244623 PVFNUWXNTYRJCZ-UHFFFAOYSA-N 452.916 2.929 0 40 JFAB COc1ccc(C)cc1NC(=O)COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1 3525615 FLWCBQMLXPMSEO-UHFFFAOYSA-N 452.554 2.648 0 40 JFAB O=C(COc1cccc2ccccc12)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 3557073 UMKYTWSULSQADI-UHFFFAOYSA-N 468.531 2.523 0 40 JFAB CCS(=O)(=O)Nc1ccc(C(=O)C[C@@]2(O)C(=O)Nc3ccc(Br)cc32)cc1 4001693 FNPFKYOZSCGRPK-SFHVURJKSA-N 453.314 2.623 0 40 JFAB C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCN(C)C3)cc1 4177747 XFQRGHCGFKKSOH-AWEZNQCLSA-N 476.624 2.650 0 40 JFAB C[C@H](Sc1ccc(S(=O)(=O)N2CCCC2)cn1)C(=O)Nc1ccc(N2CCOCC2)cc1 9111813 ANYNIRFNJWMUDG-KRWDZBQOSA-N 476.624 2.822 0 40 JFAB COc1ccccc1N1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2C)CC1 9192194 LYIUPUUFTQMUAT-UHFFFAOYSA-N 473.595 2.516 0 40 JFAB CCOC(=O)N1CCN(C(=O)CSc2ccc3nnc(-c4ccc(Cl)cc4)n3n2)CC1 9414839 AXAURHHWDACNFU-UHFFFAOYSA-N 460.947 2.838 0 40 JFAB Cc1nc(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)nc(C)c1C 9492761 OZXFFUIKJOFURU-UHFFFAOYSA-N 471.004 2.807 0 40 JFAB O=C(CS(=O)(=O)c1cn(CC(=O)N2CCCCC2)c2ccccc12)NCCc1ccccc1 9519720 JHJMBAWSTBPPRK-UHFFFAOYSA-N 467.591 2.786 0 40 JFAB O=C([C@@H]1CN(C(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)c2ccccc2O1)N1CCOCC1 9579880 LWGUWISTJRIEOO-DEOSSOPVSA-N 496.523 2.652 0 40 JFAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)Nc3cc(C)on3)o2)c1 9632330 QBEGEZURNLXPFQ-UHFFFAOYSA-N 451.530 2.794 0 40 JFAB CC(=O)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(Br)s3)cc2)CC1 9670508 KYCOXFDUCRVHSP-UHFFFAOYSA-N 472.386 2.616 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)CCn3c(=O)oc4cc(Cl)ccc43)CC2)cc1 9683421 RTGCZKWMGFREFD-UHFFFAOYSA-N 477.970 2.870 0 40 JFAB Cc1cc(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)NCc2ccccc2C)ccc1F 9748796 GGAMKUHYUCGKCO-FQEVSTJZSA-N 475.586 2.808 0 40 JFAB CCOC(=O)C(NC(=O)C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1)C(=O)OCC 9789319 HKNIWAIWOMABSV-SFHVURJKSA-N 460.914 2.812 0 40 JFAB COc1ccc(N([C@@H](C)C(=O)NCCc2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1Cl 10434505 PWDGDJRAURLJPN-AWEZNQCLSA-N 470.975 2.879 0 40 JFAB COc1ccccc1-n1nnnc1SCCC(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2 10886413 CIPHLYLYUMMAHF-UHFFFAOYSA-N 456.572 2.948 0 40 JFAB CCCCn1c(N)c(N(CC(C)C)C(=O)CCC(=O)NC2CCCCCCC2)c(=O)[nH]c1=O 12607666 OBYQGUOKDXVVQU-UHFFFAOYSA-N 463.623 2.917 0 40 JFAB CC(C)Cn1c(N)c(C(=O)COC(=O)CSCc2ccc(Cl)c(Cl)c2)c(=O)n(C)c1=O 12694656 RYOIJAHKJZQOSH-UHFFFAOYSA-N 488.393 2.751 0 40 JFAB CCNc1ccc(S(=O)(=O)C(F)(F)F)cc1NS(=O)(=O)c1ccc2c(c1)CC(=O)N2 12771511 GCSZQFNSTFZLPB-UHFFFAOYSA-N 463.459 2.707 0 40 JFAB COC(=O)[C@@H](C)[C@@H]1c2cc(Br)cc(Br)c2OC(=O)[C@@H]1C(=O)OC 15276713 WTTLFVLYQYOQPQ-FZYJTZEISA-N 450.079 2.813 0 40 JFAB NS(=O)(=O)c1ccc(NS(=O)(=O)c2cc(Br)ccc2Br)cc1 16099588 XIVMHLLAMQKOKJ-UHFFFAOYSA-N 470.164 2.660 0 40 JFAB COCCn1nnnc1[C@@H](c1cc2cc(C)cc(C)c2[nH]c1=O)N1CCN(c2ccccc2F)CC1 19568177 BTFWWCSIUIRSSR-XMMPIXPASA-N 491.571 2.829 0 40 JFAB Cc1ccc(C)c2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)NC[C@H]3CCCO3)cc12 19824189 FIOPDOQCSNSZEN-OAQYLSRUSA-N 472.655 2.723 0 40 JFAB CN(C(=O)COC(=O)CN1C(=O)[C@H]2CCCC[C@H]2C1=O)[C@@]1(c2ccccc2Cl)CCCCC1=O 21735277 YMZFMZIYCGASAI-LEHBWIKQSA-N 488.968 2.855 0 40 JFAB COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)CNC(=O)c2ccc(C(F)(F)F)cc2)c1C 22145931 QQGFRMGFZAMQKZ-LBPRGKRZSA-N 454.401 2.981 0 40 JFAB CN1CCN(S(=O)(=O)c2cccc(C(=O)N(C)CC(=O)Nc3ccc(Cl)c(Cl)c3)c2)CC1 22374293 ARLFLXUPQGEAHJ-UHFFFAOYSA-N 499.420 2.640 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCc1ccc(-n2ccnc2)cc1 22511532 UONGRWCDRXQWTH-UHFFFAOYSA-N 454.552 2.986 0 40 JFAB CCC1CCC2(CC1)NC(=O)N(CC(=O)N(CC)Cc1nc3cc(Cl)ccc3c(=O)[nH]1)C2=O 23717810 NENDEFRWJFRJPD-UHFFFAOYSA-N 473.961 2.816 0 40 JFAB Cc1ccc(CNC(=O)[C@@H](NS(=O)(=O)c2ccc3c(c2)OCCCO3)C(C)C)cc1F 24284524 XSNQQLQGSXHGCN-NRFANRHFSA-N 450.532 2.915 0 40 JFAB CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1 24737950 FDSCOOBHPDOHPW-UHFFFAOYSA-N 498.527 2.665 0 40 JFAB CC(C)N(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1 24944718 VBNFUOYDRJJXAD-UHFFFAOYSA-N 468.579 2.761 0 40 JFAB CCOC(=O)N1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)CC1 26110469 PZLSPISIORILKG-OAHLLOKOSA-N 492.425 2.836 0 40 JFAB COc1cc([N+](=O)[O-])cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)c1O 33776593 JATAAHZWHBCSTG-NVMNQCDNSA-N 469.475 2.930 0 40 JFAB Cc1ccc(CN2CC[C@@H]3[C@H]2C(=O)NC[C@H](CCC(=O)NCc2ccc(F)cc2)N3C)cc1 35442410 UPDIQJDTZDXHOA-ARNLJNQMSA-N 452.574 2.604 0 40 JFAB biogenic,in-vitro Cn1cc(C(=O)N2CCOCC2)c(O)c1-c1nc2cc(NC(=O)C3CCCC3)ccc2n1C 36369852 DTDFTNHEILPJMU-UHFFFAOYSA-N 451.527 2.886 0 40 JFAB biogenic Cc1cccc(NC(=O)CN2CCN(C(=O)CN3C(=O)N[C@@]4(C[C@H](C)CC(C)(C)C4)C3=O)CC2)c1C 36384541 WRNHTXUYSGZERJ-DNOBIOAJSA-N 497.640 2.523 0 40 JFAB C[C@@H](NC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)c1cc2ccccc2o1 36450897 ZDZXRGPSPZBTSV-GOSISDBHSA-N 499.589 2.778 0 40 JFAB CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(I)cc2)cc1 39986700 NSTJZLUDVHSHHS-UHFFFAOYSA-N 474.320 2.997 0 40 JFAB COC(=O)CCNC(=O)CCNC(=O)c1nc(SCc2ccccc2Cl)ncc1Cl 41157101 IDBBABNKCNDBBG-UHFFFAOYSA-N 471.366 2.875 0 40 JFAB O=C(NCCc1ccccc1)C(=O)NC[C@H](c1ccco1)N1CCN(c2ccccc2F)CC1 56945860 CDEIPNBCZVWBCM-HSZRJFAPSA-N 464.541 2.757 0 40 JFAB COc1cccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3cccc(OC)c3)c2=O)c1 57426810 YSTOQZBKIHKTCX-UHFFFAOYSA-N 451.504 2.929 0 40 JFAB COc1ccc(-c2noc(CN3CCN([C@H](C)C(=O)NCCc4ccc(F)cc4)CC3)n2)cc1 96742744 KIQXTVCGDVTAPD-GOSISDBHSA-N 467.545 2.749 0 40 JFAB O=C(c1ccc2c(c1)CCO2)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1 105855016 GNDVQPVPDMATDI-UHFFFAOYSA-N 456.442 2.667 0 40 JFAB CNS(=O)(=O)c1ccc(CNC(=O)c2cc(C)nc3c2cnn3Cc2cccs2)cc1 105885063 XILGVUPIWXFSJT-UHFFFAOYSA-N 455.565 2.688 0 40 JFAB CC(C)[C@H](NS(=O)(=O)c1c(Cl)cccc1Cl)C(=O)O[C@H](C)C(=O)N1C[C@H](C)O[C@H](C)C1 195530313 FRWLGKIXKPDFOZ-OEUWWYETSA-N 495.425 2.864 0 40 JFAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O 222704541 KMINFBKIQQNWLB-HXUWFJFHSA-N 459.612 2.782 0 40 JFAB CCSc1nnc(NC(=O)CN(c2cc(OC)c(Cl)cc2OC)S(C)(=O)=O)s1 223119307 JGEVDADZVQIEPX-UHFFFAOYSA-N 466.994 2.725 0 40 JFAB CC(C)CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(C)S(C)(=O)=O 223187913 JOHOHKPBARQHQO-HSZRJFAPSA-N 491.629 2.819 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 223611387 IKYMWEBOXINLAA-FQEVSTJZSA-N 459.612 2.931 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 223698789 AUGARLZXDKFQMD-MRXNPFEDSA-N 482.002 2.668 0 40 JFAB CC[C@@H](C(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1ccc(C)cc1)S(C)(=O)=O 223862941 MZRLTSLZVWZHLP-JXFKEZNVSA-N 452.598 2.821 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 224022349 YOOIDBRVXDDWEW-MRXNPFEDSA-N 482.002 2.668 0 40 JFAB CC[C@H](C(=O)Nc1nnc(SCC(=O)OC)s1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 224345566 ZDEDPHCCNCGWRL-GFCCVEGCSA-N 496.995 2.779 0 40 JFAB Cc1ccc(Cl)cc1N(CC(=O)NCc1ccc(CN2CCOCC2)cc1)S(C)(=O)=O 224549503 VWTLNDCHZORSNW-UHFFFAOYSA-N 466.003 2.563 0 40 JFAB COc1ccc(Cl)cc1S(=O)(=O)N[C@@H](C)C(=O)N1CCN(C/C=C/c2ccccc2)CC1 408621580 LOSYOFNZELLLKL-YOCVDRLZSA-N 478.014 2.873 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 408624529 QPYLDQGJDXXCQE-UHFFFAOYSA-N 450.513 2.512 0 40 JFAB O=C1CN(CCCOc2ccc(CN3CCC[C@@](O)(COc4ccccc4F)CC3)cc2)C(=O)N1 585272364 ICHKFPCKAHXZCF-SANMLTNESA-N 485.556 2.942 0 40 JFAB COc1ccc(NS(=O)(=O)Cc2ccc(NC(=O)[C@@H](Cc3ccccc3)NC(N)=O)cc2)cc1 614099993 QEXYLVACAJCYCV-JOCHJYFZSA-N 482.562 2.855 0 40 JFAB CCN1CCN(Cc2ccccc2OCCN2CCCC2=O)CCOc2ccccc2CC1=O 643568990 YWMQISAUGPPWEC-UHFFFAOYSA-N 465.594 2.973 0 40 JFAB CCn1c(SCC(=O)N2CCCCC2)nnc1-c1ccc(S(=O)(=O)N2CCCC2)cc1 879238 BOORANBLVRNFLX-UHFFFAOYSA-N 463.629 2.854 0 40 JFAB CN1C(=O)[C@H](CC(=O)Nc2ccccc2F)N(NC(=O)c2ccc(Br)cc2)C1=S 1078072 RPAUZXHQHCSHKS-HNNXBMFYSA-N 479.331 2.689 0 40 JFAB O=C(O)c1ccc(N2C(=O)c3ccc(C(=O)Nc4cc(C(=O)O)cc(C(=O)O)c4)cc3C2=O)cc1 2287756 IVKATHQCPIFOOE-UHFFFAOYSA-N 474.381 2.834 0 40 JFAB Cc1c(NC(=O)COC(=O)c2ccc(I)cc2)c(=O)n(-c2ccccc2)n1C 3254912 SURGDHAOLKTTSE-UHFFFAOYSA-N 491.285 2.885 0 40 JFAB COc1ccc(C(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(S(=O)(=O)c3cccs3)C2)cc1 4236289 OCCBJWACFOVUPF-DOTOQJQBSA-N 485.587 2.979 0 40 JFAB biogenic,in-vitro CC(C)CCNC(=O)[C@@H](C)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccc2c(c1)OCCO2 6134058 CVUZLZKZLXBVKN-QGZVFWFLSA-N 496.543 2.834 0 40 JFAB COc1ccc(CNC(=O)CN(C(=O)c2snc(C(N)=O)c2N)c2ccc(C(C)C)cc2)cc1 6190789 QNHGYPKTKYZNEU-UHFFFAOYSA-N 481.578 2.919 0 40 JFAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc2c(c1)OCO2)C(=O)Cn1nnc(-c2ccc(F)cc2)n1 6631642 QKVTXNCCRWDNBY-IBGZPJMESA-N 496.543 2.930 0 40 JFAB COc1cc(S(=O)(=O)Nc2cc3c(cc2Br)OCCO3)ccc1NC(C)=O 8706582 WJQDJXKHJCUPLK-UHFFFAOYSA-N 457.302 2.988 0 40 JFAB Nc1c(C(=O)CSc2nnc(Cc3cccs3)n2-c2ccccc2)c(=O)[nH]c(=O)n1C1CC1 8893401 OCKOORDEAMMPKY-UHFFFAOYSA-N 480.575 2.662 0 40 JFAB COc1ccc(C(=O)NCCc2nnc(SCC(=O)Nc3nnc(C(C)C)s3)n2C)cc1 9172389 NAJRPWPWRRCMSI-UHFFFAOYSA-N 475.600 2.502 0 40 JFAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)cc1C(=O)N1CCCC1 9191852 WUIJLADZVNIAOG-QGZVFWFLSA-N 487.578 2.641 0 40 JFAB O=C(CSc1nnc(N2CCOCC2)n1Cc1ccccc1)N1CCN(c2ccccc2F)CC1 9208875 XFWZZHBLVHPPDW-UHFFFAOYSA-N 496.612 2.743 0 40 JFAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)Cn1c(=O)cnc2ccccc21 9245014 YIBZOYPXJSLYMD-UHFFFAOYSA-N 452.511 2.669 0 40 JFAB C[C@@H](O)[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)OCC(=O)c1c[nH]c2ccccc12 9580691 AXHUUGHNAHTQKL-IQMFZBJNSA-N 466.515 2.775 0 40 JFAB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 9712368 ZSPJMEQEJAJZKB-UHFFFAOYSA-N 454.552 2.760 0 40 JFAB O=C(CSc1nnc2n1CCCCC2)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 9780238 FXWIOVNWGAXVPO-UHFFFAOYSA-N 476.562 2.623 0 40 JFAB Cc1ccc(S(=O)(=O)CCCC(=O)Nc2nnc(Cc3ccc4c(c3)OCCO4)o2)cc1 9813278 DONHAULVLLOOIP-UHFFFAOYSA-N 457.508 2.933 0 40 JFAB CS(=O)(=O)N(CC(=O)N1CCc2ccccc21)c1ccc(I)cc1 10449245 XMJKWZLLMRWHCL-UHFFFAOYSA-N 456.305 2.647 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nnc(-c4ccc5c(c4)OCCO5)o3)CC2)cc1 11129182 CSFDGZUUHIEEFL-UHFFFAOYSA-N 484.534 2.856 0 40 JFAB O=C(OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1cccc(OC(F)F)c1 11462018 FDFCSZUESZASIX-UHFFFAOYSA-N 488.896 2.631 0 40 JFAB C[C@H]1C[C@H]1c1ccc(CN(C)C(=O)c2cc(=O)[nH]c3ccc(S(=O)(=O)N4CCOCC4)cc23)o1 12762430 WPZYPDAHANTNHK-MAUKXSAKSA-N 485.562 2.538 0 40 JFAB CNC(=O)[C@H]1CN(C(=O)c2ccc(-n3c(C)nc4ccccc4c3=O)cc2)c2ccccc2O1 12864570 ZUWBPEHVSIGIOB-HSZRJFAPSA-N 454.486 2.848 0 40 JFAB COc1ccccc1C(=O)Nc1ccc(OC(=O)C2=NN(c3ccccc3)[C@H](C(N)=O)C2)cc1 12947608 HEIMYVBKABJHKG-NRFANRHFSA-N 458.474 2.973 0 40 JFAB C[C@@H](OC(=O)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)C(=O)NCCC1=CCCCC1 13000761 AMKHZFIRRVNVAH-MJGOQNOKSA-N 473.595 2.786 0 40 JFAB CCc1ccc(Nc2nnc(SCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)s2)cc1 13037989 RMRIKKNFNMAGCO-UHFFFAOYSA-N 477.637 2.943 0 40 JFAB CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)COc2ccccc2)c(=O)[nH]c1=O 13063329 AUMPZZXAGVEYET-UHFFFAOYSA-N 452.511 2.540 0 40 JFAB CC[C@H](C)N(C(=O)CN1C(=O)N[C@@](C)(c2ccc(C(C)(C)C)cc2)C1=O)[C@@H]1CCS(=O)(=O)C1 13074034 GCGXDDSCSZNIEQ-WVCKHHOPSA-N 477.627 2.565 0 40 JFAB O=C(COC(=O)c1ccc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)cc1)Nc1ccc2c(c1)OCCO2 13579038 CCLIBZMLLZELEI-RBUKOAKNSA-N 480.473 2.859 0 40 JFAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CC(=O)c1cc(C)n(C[C@@H]2CCCO2)c1C 14095415 DYJZEBQSTRZBRD-RTWAWAEBSA-N 476.643 2.772 0 40 JFAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(F)cc1 14399074 QLWRKZISJNJXKT-UHFFFAOYSA-N 483.587 2.795 0 40 JFAB O=C(OCC(=O)N1CCN(C(=O)Nc2ccccc2)CC1)C1CCN(C(=O)c2ccc(F)cc2)CC1 16659984 SRARDJKDHBHAIQ-UHFFFAOYSA-N 496.539 2.597 0 40 JFAB CCCS(=O)(=O)N1CCCc2cc(NS(=O)(=O)c3ccc4c(c3)OCCO4)ccc21 17287036 BDHKXWQSEMDQTR-UHFFFAOYSA-N 452.554 2.751 0 40 JFAB CCOC(=O)CNC(=O)CN1C(=O)C[C@@H](c2ccc(OC)c(OC)c2)Sc2ccccc21 17297014 KUKOPVLWXIUEBD-FQEVSTJZSA-N 458.536 2.953 0 40 JFAB Cc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)cc1F 18445236 LNSMDGCTXVAYNG-MAUKXSAKSA-N 464.515 2.775 0 40 JFAB O=C(Cn1ccc2cc(Br)ccc21)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 20723281 NQBATWISWYMQQB-OAQYLSRUSA-N 484.350 2.915 0 40 JFAB COCCCN1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O 20757402 VZWNONRVGYQGSA-IMIIHFCZSA-N 492.963 2.821 0 40 JFAB biogenic CCOC(=O)N1CCN(C(=O)COc2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)CC1 22231822 UWCACESPDDQQSP-UHFFFAOYSA-N 489.594 2.641 0 40 JFAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCN(C)CC2)c2ccc(C)c(Cl)c2)cc1 22933923 XWJYBPSBHHXFPC-UHFFFAOYSA-N 493.073 2.906 0 40 JFAB O=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCN(C[C@H]2CCCO2)CC1 23702909 BYTYRKXVIDUFJL-JOCHJYFZSA-N 463.644 2.507 0 40 JFAB COc1cc(OC)cc([C@@H](NC(=O)CCn2cnc3sccc3c2=O)c2nccn2C)c1 24024772 VKNLIEWFBFDWQD-LJQANCHMSA-N 453.524 2.505 0 40 JFAB Cc1ccc(S(=O)(=O)NCC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1C 24969327 PTDDUCQEPKPCHS-UHFFFAOYSA-N 479.624 2.785 0 40 JFAB CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCNC(=O)C12CC3CC(CC(C3)C1)C2 30064598 VHMYBMRYAWBHEV-UHFFFAOYSA-N 459.612 2.549 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@H](CO)Cc3ccsc3)CC2)c(C)c1 32803169 UZDWWKGJAACSCM-LJQANCHMSA-N 450.626 2.733 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)N2CCN([C@H](C)c3nc(N)nc(Nc4ccccc4)n3)CC2)c1 32850928 HPGAFNWARMTSJR-GOSISDBHSA-N 467.599 2.882 0 40 JFAB NC(=O)N[C@@H](CC(=O)N1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1)c1ccccc1 35278812 ILJHOOMFQZHSRM-IBGZPJMESA-N 477.487 2.588 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C1CCN(Cc2ccccc2F)CC1 39772082 QVUJTMFKKGAUHX-UHFFFAOYSA-N 491.585 2.706 0 40 JFAB CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)N3CCC(O)CC3)cc2c1 57594831 SMJJUDZGFDZAHF-JOCHJYFZSA-N 452.559 2.965 0 40 JFAB Nc1ccc(N2CCSCC2)c(C(=O)OCC(=O)N2CCN(c3cccc(Cl)c3)CC2)c1 58191448 WQQZGDPVPKNTGB-UHFFFAOYSA-N 475.014 2.981 0 40 JFAB O=C(NCCN1C(=O)S/C(=C/c2ccc(F)cc2)C1=O)c1ccc(N2C(=O)CCC2=O)cc1 96544252 GYNCXHCYIOAAKG-QGOAFFKASA-N 467.478 2.945 0 40 JFAB COc1ccc(-c2noc(CN3N=N[C@@H]4C(=O)N(c5ccc(F)c(F)c5)C(=O)[C@H]43)n2)c(OC)c1 101272398 RBPSDZAAVKSKKC-ROUUACIJSA-N 470.392 2.525 0 40 JFAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCCCO)c1cccc(C(F)(F)F)c1 107918943 VIZPLSWXQVQNLP-UHFFFAOYSA-N 460.474 2.716 0 40 JFAB CCOc1ccccc1N(CC(=O)N(Cc1ccccc1C)[C@@H](CC)C(=O)NC)S(C)(=O)=O 222982888 VFHVVHUHGYEMCU-FQEVSTJZSA-N 475.611 2.713 0 40 JFAB COc1ccc(CN(C(=O)CN(c2ccccc2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)cc1 223069921 QBLFAXZHZPDUOL-SFHVURJKSA-N 475.611 2.793 0 40 JFAB O=C(C1CC1)N1CCc2cc(S(=O)(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)ccc21 223278566 QTCKYDDKHMXSGV-UHFFFAOYSA-N 475.592 2.571 0 40 JFAB CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 223530861 WIOABPWFVKTLTB-FQEVSTJZSA-N 489.638 2.837 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 223705926 PFOLGWMOPQPNHM-INIZCTEOSA-N 482.002 2.668 0 40 JFAB COc1ccc(S(=O)(=O)NCc2ccc(CN3CCOCC3)cc2)cc1Br 224558336 PWMFVQADOMWUSX-UHFFFAOYSA-N 455.374 2.768 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 224798646 TVGPMUDPZXHBDU-GOSISDBHSA-N 495.045 2.896 0 40 JFAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O 225089608 HDYIKPWCHZRYGP-FQEVSTJZSA-N 489.594 2.515 0 40 JFAB CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225186698 KXLMHEGURRZBDU-BDTNDASRSA-N 453.583 2.970 0 40 JFAB CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 225441253 RUOHXDJGHVXRBJ-NHCUHLMSSA-N 488.654 2.674 0 40 JFAB CN(C)[C@H]1CC2(CCN(Cc3cc(OCc4ccccc4)ccc3OCC(N)=O)CC2)OC[C@]1(C)O 257257793 KRCIAQIXKQSOKO-BDYUSTAISA-N 497.636 2.566 0 40 JFAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 260959601 KVKQBUPISKNFCC-MOPGFXCFSA-N 475.611 2.793 0 40 JFAB CCOCCCNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1 408588126 CLFJQYOLFWYHJL-IBGZPJMESA-N 469.401 2.882 0 40 JFAB O=C(C[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)N[C@H]1CCCc2c1[nH]c1ccccc21 524732228 PQESTRAPWPMSTL-OALUTQOASA-N 460.490 2.901 0 40 JFAB biogenic Cc1ccc(N2CCC(O)(CN3CC[C@H](O)[C@@](O)(COc4ccc(Cl)c(F)c4)C3)CC2)cc1 585287855 TXXBDGZSAYNYKD-ZCYQVOJMSA-N 478.992 2.996 0 40 JFAB COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)NCCc3ccc(O)cc3)[C@@H]21 604404639 GLVHCTKTEBPAQC-RUZDIDTESA-N 487.512 2.883 0 40 JFAB biogenic Cc1nn2c(=O)/c(=C/c3cn(-c4ccccc4)nc3-c3ccc4c(c3)C[C@@H](C)O4)sc2nc1=O 2701748 DBCSMIFKCBCXMQ-LQFJMUIISA-N 469.526 2.543 0 40 JFAB CC(C)C[C@@H](C(=O)O)N1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5cccnc5)[C@@H]34)[C@@H]2C1=O 2707971 BDHMULYMCDXLER-UWEBETCOSA-N 499.614 2.804 0 40 JFAB COc1ccccc1CCNC(=O)C(=O)NC[C@H](c1cccs1)S(=O)(=O)c1ccccc1 8601250 DWZRDSJIXYZVAQ-OAQYLSRUSA-N 472.588 2.747 0 40 JFAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1nnc([C@@H]3COc4ccccc4O3)n1C)n2CC 8719976 PJPXMHQINIKNPK-INIZCTEOSA-N 497.581 2.640 0 40 JFAB NC(=O)c1ccc(-n2nc(C(=O)N3CCCCC3)/c(=N/C(=O)c3ccc(F)cc3)s2)cc1 8770631 HAODIDZBNNKXSW-DAFNUICNSA-N 453.499 2.539 0 40 JFAB O=S(=O)(NC[C@@H](c1ccccc1)S(=O)(=O)c1cccs1)c1ccc2c(c1)OCO2 9106858 YUUAEILYWJIVER-SFHVURJKSA-N 451.547 2.970 0 40 JFAB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 9156052 LUUUYZRDBKNJMP-UHFFFAOYSA-N 488.569 2.841 0 40 JFAB COCCN(C(=O)/C=C/c1ccc(-c2ccccc2F)o1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 9252816 STMNWDYUSYJFLK-PKNBQFBNSA-N 470.501 2.867 0 40 JFAB CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)[C@H]1CCCN(C(=O)Nc2ccccc2)C1 9379331 OHZABFVPMCRCER-FQEVSTJZSA-N 479.581 2.864 0 40 JFAB COc1ccc(NC(=O)CSc2nc(N)c(NC(=O)c3ccc(Cl)cc3)c(=O)[nH]2)cc1 9518152 BGURVBVKVVLYQS-UHFFFAOYSA-N 459.915 2.997 0 40 JFAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)c1 9662197 FSJMANBXWDWZMS-SFHVURJKSA-N 479.624 2.757 0 40 JFAB CCc1c(C)nc2sc(Sc3nn4c(=O)c(Br)c(C)nc4s3)nn2c1=O 9730529 QRMAGPLMOXNQHO-UHFFFAOYSA-N 471.387 2.708 0 40 JFAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCN(c3ccccc3O)CC2)C1=O 9789194 KQDWVNLHNXUFGV-SANMLTNESA-N 458.518 2.661 0 40 JFAB CN(C[C@H]1COc2ccccc2O1)C(=O)CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O 9846554 QBKLCOQVRBAVNR-RBISFHTESA-N 485.540 2.975 0 40 JFAB C[C@@H](Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1)C(=O)N[C@@H]1CCS(=O)(=O)C1 9868869 WXLQZARHGPIERR-CRAIPNDOSA-N 454.577 2.990 0 40 JFAB Cc1cc(C(=O)CSc2nnc(CN3CCCCC3)o2)c(C)n1[C@@H]1CCS(=O)(=O)C1 9872612 OFLHDDKVWVOZAA-MRXNPFEDSA-N 452.602 2.808 0 40 JFAB CCN(CCNC(=O)N1CCN(S(=O)(=O)c2ccc(OC)c(OC)c2)CC1)c1cccc(C)c1 9882613 SXGIXFZARDJBLQ-UHFFFAOYSA-N 490.626 2.555 0 40 JFAB CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cccc(C(=O)O)c1 9944319 XAIUJEYCOZQRRR-UHFFFAOYSA-N 457.487 2.796 0 40 JFAB Cc1cccc(NC(=O)CN(C[C@H]2CCCO2)C(=O)Cn2cnc3sccc3c2=O)c1C 9984268 FYBNGOWCIWYMII-QGZVFWFLSA-N 454.552 2.721 0 40 JFAB COc1ccc(CC(=O)Nc2ccc(Br)c(C)c2)cc1S(=O)(=O)N1CCOCC1 10916729 CQXHQUUQCFIFHM-UHFFFAOYSA-N 483.384 2.968 0 40 JFAB CCCNC(=O)C1CCC(Cn2c(=O)c3sccc3n(CC(=O)NC3CCCC3)c2=O)CC1 12414382 NFQGVBVUGWSJTF-UHFFFAOYSA-N 474.627 2.616 0 40 JFAB COc1ccc(CCN(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)C(=O)c2cnccn2)cc1OC 12645649 PNDFDNPVKPXGQI-UHFFFAOYSA-N 488.500 2.949 0 40 JFAB CC(C)[C@@H]1CC[C@H](C)C[C@@H]1OC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 12727533 NYXUXNSFFGVNMQ-YYWHXJBOSA-N 467.584 2.868 0 40 JFAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)NCCOc3ccc(C)cc3C)CC2)cc1 12729522 XDQIMWQSJCPFBK-UHFFFAOYSA-N 459.568 2.601 0 40 JFAB Cc1ccc(OCCNC(=O)N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1 12783730 GNNWNYMWICIUMW-UHFFFAOYSA-N 482.400 2.852 0 40 JFAB CCOc1ccc(CN(C)C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1 12796675 WXKHGYYCMYIASN-UHFFFAOYSA-N 474.579 2.916 0 40 JFAB C[C@H](NC(=O)CN1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)c1ccccc1 13056433 SWIQGTTYXRQXAY-INIZCTEOSA-N 455.502 2.889 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)OCC(=O)N[C@@H]2CCCc3ccccc32)cc1 13148246 WQTPUVAPKYBXDG-YADHBBJMSA-N 456.564 2.885 0 40 JFAB CCOc1ccc([C@H](C(=O)NCCOC)N(C(=O)Cn2nnc3ccccc32)c2cccnc2)cc1 13509218 BLLZXIASPFSNMA-RUZDIDTESA-N 488.548 2.762 0 40 JFAB Cc1ccc(S(=O)(=O)NNC(=O)c2ccc(Cn3nnc(-c4ccccc4)n3)cc2)cc1C 16151182 MAVQMHREOLWXIJ-UHFFFAOYSA-N 462.535 2.629 0 40 JFAB O=C(CN1C(=O)NC(c2ccc(F)cc2)(c2ccc(F)cc2)C1=O)N1CCN(c2ccccn2)CC1 16699055 HTCOFNNCCAVWSM-UHFFFAOYSA-N 491.498 2.504 0 40 JFAB COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)O[C@@H](C)C(=O)NC(=O)NC(C)(C)C 16826174 AFOKJDHVZXUUSE-AWEZNQCLSA-N 481.505 2.661 0 40 JFAB COC(=O)[C@@]1(CCSC)N[C@@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21 20150578 NKHFTZBGCLGXNM-YWNPBTLJSA-N 458.511 2.646 0 40 JFAB CN1C[C@@H](NS(=O)(=O)c2cccc3cccnc23)C[C@H]1c1nc(-c2ccc3c(c2)OCO3)no1 20464426 NAVRQVGDELFBBB-IRXDYDNUSA-N 479.518 2.737 0 40 JFAB biogenic,in-vitro O=C(NC[C@H]1CCCO1)c1ccc(NC(=O)c2nc(-n3cnnc3)ccc2Br)cc1 21721291 XRLCSDJGAHNEMH-OAHLLOKOSA-N 471.315 2.586 0 40 JFAB Cc1cc(CN2CCN(CC(=O)Nc3ccccc3C(=O)NCCc3ccccc3)CC2)no1 22796963 GOPYDNCNNKTURH-UHFFFAOYSA-N 461.566 2.712 0 40 JFAB O=C(NCc1nnc2ccccn12)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)c1 23983859 FAXUENNZFXVLFE-UHFFFAOYSA-N 479.518 2.621 0 40 JFAB C[C@@H]1Cc2cc(-c3cc(C(=O)Nc4ccc(S(=O)(=O)N5CCOCC5)cc4)no3)ccc2O1 27749946 RWMLYAXHVGSVSZ-OAHLLOKOSA-N 469.519 2.938 0 40 JFAB COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4c(Cl)cc(C)cc43)[C@@H]2C1=O 35363852 VAVWPDXNBGDOPI-WKGYELDXSA-N 479.920 2.866 0 40 JFAB biogenic COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 44840789 PQGRSFRHUKQDDB-UHFFFAOYSA-N 495.623 2.501 0 40 JFAB COc1ccc(CNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3C)CC2)c(OC)c1OC 44949718 GTUAIDCDDJQJFH-UHFFFAOYSA-N 476.595 2.879 0 40 JFAB CC(=O)Nc1ccc2c(CN(C)CC(=O)N3c4ccccc4NC(=O)C[C@@H]3C)cc(=O)oc2c1 57878627 YROWDSDDZLYLFS-HNNXBMFYSA-N 462.506 2.947 0 40 JFAB Cc1cc(C)c(S(=O)(=O)NCCC(=O)Nc2ccc(Cl)cc2)cc1N(C)S(C)(=O)=O 95116988 GBSGREJHNCVJNO-UHFFFAOYSA-N 474.004 2.660 0 40 JFAB COc1cccc(CC(=O)N2CC[C@@]3(C2)c2ccccc2S(=O)(=O)N3Cc2cccnc2)c1 96143134 VMKHEIMEKBQGQF-RUZDIDTESA-N 463.559 2.965 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3cccc(CN4CCOCC4)c3)CC2)cc1 108030866 BLZJWSMIEAGDRH-UHFFFAOYSA-N 471.623 2.544 0 40 JFAB CC(=O)Nc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(C(C)(C)C)cc3)C2)cc1 138679217 ZBTCNUKEJHYITP-SFHVURJKSA-N 494.548 2.618 0 40 JFAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 222667738 DKSAVMAUHTZUIH-KRWDZBQOSA-N 471.579 2.553 0 40 JFAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 222868521 UTPIOXBSAGNHOO-QFIPXVFZSA-N 493.601 2.932 0 40 JFAB CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(C)S(C)(=O)=O 223184847 VYYIRXPLCCZKBK-JOCHJYFZSA-N 477.602 2.573 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 223611920 NHECTPXSELNVFK-FQEVSTJZSA-N 459.612 2.931 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1cccc(CN2CCCCC2)c1 224669059 QHQKTCXDCKRBII-UHFFFAOYSA-N 471.623 2.932 0 40 JFAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 225082352 SZQIVJWXEKVXRI-QFIPXVFZSA-N 475.611 2.795 0 40 JFAB O=C1O[C@@]2(CCN(C(=O)c3cccc(OCCN4CCOCC4)c3)C2)CN1Cc1ccccc1 257219153 DFUXIJBQSOHQQV-AREMUKBSSA-N 465.550 2.635 0 40 JFAB CS(=O)(=O)c1ccc(S(=O)(=O)NC(=O)c2cccc(OCc3cccc(F)c3)c2)cc1 257328817 XHFRKCYAVNSPNT-UHFFFAOYSA-N 463.508 2.927 0 40 JFAB O=C1CCCN1CCOc1ccccc1C(=O)N1CC[C@@]2(CN(Cc3ccccc3)C(=O)O2)C1 257340970 ZIHOJZVUTDRWED-SANMLTNESA-N 463.534 2.925 0 40 JFAB CC(C)(C)OC(=O)N[C@@H](CC(N)=O)C(=O)N1CC[C@@H]2O[C@@H]3c4ccccc4OC(C)(C)[C@H]3C[C@@H]2C1 257341062 ZIRPQZQUHLXUGZ-FLAFYDAQSA-N 487.597 2.921 0 40 JFAB COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(C(=O)O)cc4)c(=O)n32)cc1 408829224 OTHJSKAEGYVKDG-VLOXRPPESA-N 492.553 2.894 0 40 JFAB COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(N(C)C)cc3)[C@@H]2c2ccc(OC)cc2)cc1 409059535 RXTWSFKMBGXAGJ-LOSJGSFVSA-O 473.553 2.786 0 40 JFAB COC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2)cc1 409191953 QXVNLEADSPPTTI-UHFFFAOYSA-N 454.504 2.969 0 40 JFAB CN(C)S(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccccc1 409407812 IBDRLMBZTWCDFC-UHFFFAOYSA-N 488.591 2.739 0 40 JFAB CC1(C)CCCN(CC(=O)N2CCNC(=O)C2)Cc2cccnc2Oc2ccccc2OC1 643575884 ROUMOCXWFCQFSR-UHFFFAOYSA-N 452.555 2.833 0 40 JFAB O=C(CSc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)o1)c1ccccc1F 901093 BAUCZIWIYJPNQY-UHFFFAOYSA-N 463.512 2.872 0 40 JFAB CCOC(=O)Cn1nnnc1CN(Cc1ccc(F)cc1)Cc1cc2cc(C)ccc2[nH]c1=O 925845 SDQXZPPGCSKMEG-UHFFFAOYSA-N 464.501 2.728 0 40 JFAB O=C1COc2ccc(C(=O)COC(=O)c3nn(-c4ccccc4)c(=O)c4ccccc34)cc2N1 2616726 OESXMDHBVTYMOO-UHFFFAOYSA-N 455.426 2.756 0 40 JFAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2)n2c(s/c(=C/c3cn(C)nc3C)c2=O)=N1 2786069 VUVSFJLFXHSBPP-YJADQXIJSA-N 469.570 2.916 0 40 JFAB CN(C(=O)CSc1nc2ccccc2s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 3443940 YNLSWMSLPBTXLV-UHFFFAOYSA-N 453.549 2.532 0 40 JFAB CCOC(=O)[C@@](NC(C)=O)(Nc1ccc([C@@](O)(C(=O)OCC)C(F)(F)F)cc1C)C(F)(F)F 4047837 MMPFIHNQKYQBSV-IAGOWNOFSA-N 488.381 2.678 0 40 JFAB CCCS(=O)(=O)N1CCC[C@@H](c2nc(O)c3nnn(Cc4ccccc4Cl)c3n2)C1 6161930 HEDYLZYNYQLCCX-CQSZACIVSA-N 450.952 2.548 0 40 JFAB COc1ccc(Cn2nnnc2[C@@H](c2cc3cc4c(cc3[nH]c2=O)OCCO4)N2CCCC2)cc1 6239820 IYRNANQNSPHEBN-HSZRJFAPSA-N 474.521 2.528 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)c1ccc2c(c1)OCO2 8692622 OFVXSFJLTCJONG-UHFFFAOYSA-N 460.508 2.694 0 40 JFAB COC(=O)c1cccc(NC(=S)N2CCN(C(=S)Nc3cccc(C(=O)OC)c3)CC2)c1 8781228 ONPINLOWVIOJCZ-UHFFFAOYSA-N 472.592 2.971 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)=O)cc3)c(=O)n2[C@H]1c1ccccc1F 8951214 UROPFOQUYNUTPI-IMEWXKHHSA-N 480.517 2.863 0 40 JFAB CCOc1ccccc1CCC(=O)OCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9124883 XHYQLLLNOXONCK-UHFFFAOYSA-N 460.552 2.984 0 40 JFAB COc1ccc(S(N)(=O)=O)cc1C(=O)OCC(=O)c1ccc(NC(=O)c2ccccc2)cc1 9244544 HGRWFIZHMPWABD-UHFFFAOYSA-N 468.487 2.635 0 40 JFAB CCOC(=O)c1ccc(N2CCCn3c2nc2c3c(=O)n(CCc3ccccc3)c(=O)n2C)cc1 9293074 CSFVWXYROJWEHH-UHFFFAOYSA-N 473.533 2.858 0 40 JFAB O=C(COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)Nc1cc(F)ccc1F 9588046 LFWINQSAEVRQAX-KRWDZBQOSA-N 458.870 2.953 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nnnn2-c2cc(C)ccc2OC)cc1 9632115 GVZBOFKFXFAQQP-UHFFFAOYSA-N 490.611 2.741 0 40 JFAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccnn1Cc1ccccc1 9721572 VVGVYTRZAPUXSN-DHZHZOJOSA-N 452.536 2.604 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3nccnc3-c3nc4ccccc4s3)CC2)cc1 9730153 ZQAZHRQBACYXCO-UHFFFAOYSA-N 495.586 2.909 0 40 JFAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)O[C@H](C)C(=O)Nc2ncc(Cl)cc2Cl)cc1 9963630 SNHQGYXHTKEMJM-GHMZBOCLSA-N 476.338 2.634 0 40 JFAB CCOC(=O)c1cc(C2CC2)nc2c1c(=O)n(Cc1cccc(Br)c1)c(=O)n2C 12410791 YZVZNLMFUWRASP-UHFFFAOYSA-N 458.312 2.960 0 40 JFAB Cc1cc(NC(=O)COc2ccccc2)n(-c2nc3c(cnn3-c3ccc(F)cc3)c(=O)[nH]2)n1 12444319 WJNIFXIOYCJFBU-UHFFFAOYSA-N 459.441 2.760 0 40 JFAB Cc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C)C(=O)NCc1ccc(F)cc1 12472619 DLTLYDUIYARKSC-CYBMUJFWSA-N 455.515 2.623 0 40 JFAB C[C@H]1CCCC[C@H]1N1C(=O)C(=O)N(CC(=O)Nc2ccccc2C(=O)NCCc2ccccc2)C1=O 12809459 MVYKKNWKDABRHS-PGRDOPGGSA-N 490.560 2.967 0 40 JFAB CC[C@H](C(=O)Nc1ccc2c(c1)n(C)c(=O)n2C)N(c1cccc(Cl)c1)S(C)(=O)=O 13712722 IXGIWFSZTJLMKR-MRXNPFEDSA-N 450.948 2.714 0 40 JFAB O=C(CSc1nnc(NC[C@@H]2CCCO2)s1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 14023127 UZDLNINYBKWBRJ-HNNXBMFYSA-N 483.641 2.644 0 40 JFAB Cc1cccc(OC[C@@H](O)CN2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c1 15346525 MQZYNCCROQBGQJ-SFHVURJKSA-N 458.502 2.760 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccccc1C(=O)N1CCCCC1 18699398 HDLDOHKCWNTEPO-UHFFFAOYSA-N 487.578 2.595 0 40 JFAB Cc1ccc(N(Cc2nnc(SCC(=O)N3[C@@H](C)CCC[C@@H]3C)n2C)S(C)(=O)=O)cc1 19925966 CFNMNUYBKCKXFF-IRXDYDNUSA-N 465.645 2.971 0 40 JFAB CS(=O)(=O)N(CC(=O)NCc1ccccc1-n1ccnc1)c1cccc(Br)c1 20040275 VYZHYUGWIICTLA-UHFFFAOYSA-N 463.357 2.717 0 40 JFAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3cccc(OC)c3)CC2)N[C@H]1c1cccc(Cl)c1 20801726 NYKRTIRQGUPYBL-RTWAWAEBSA-N 470.957 2.877 0 40 JFAB CCn1c(CCC(=O)N2CCC[C@@H]2C(=O)Nc2ccccc2)nc2cc(S(=O)(=O)N(C)C)ccc21 23131472 BWBUTNYJWUQJHD-JOCHJYFZSA-N 497.621 2.869 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COCc1nc2ccccc2s1 24991488 XPGQTXXTYNSBED-UHFFFAOYSA-N 461.565 2.781 0 40 JFAB COc1cc(CN(Cc2ccco2)C(=O)COc2ccc(-n3cnnn3)cc2)cc(OC)c1OC 27794238 BYCDVDGFUXBOLI-UHFFFAOYSA-N 479.493 2.889 0 40 JFAB CC[C@@H]1c2ccsc2CCN1C(=O)Cc1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1 32781344 LTAMSFCQBBMBPK-GOSISDBHSA-N 464.609 2.856 0 40 JFAB COC(=O)c1c(NC(=O)CSc2nnc([C@@H]3CCCO3)n2N)sc2c1CC[C@@H](C)C2 32946419 QFILREHVAQSTBX-PWSUYJOCSA-N 451.574 2.547 0 40 JFAB CCN(CC(=O)Nc1ccc(I)cc1)S(=O)(=O)c1ccc(OC)cc1 33645810 IAXFYKQVYJRLNQ-UHFFFAOYSA-N 474.320 2.949 0 40 JFAB O=C(CN1CCC2(CC1)N=C(c1cccc(F)c1)C(=O)N2)Nc1cccc(Br)c1 35430829 QUYNSNVQPNSPEN-UHFFFAOYSA-N 459.319 2.938 0 40 JFAB Cc1ccc(S(=O)(=O)c2ccc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cn2)cc1 35483506 MNBDXEFXMBCJPT-UHFFFAOYSA-N 479.558 2.910 0 40 JFAB O=C(CCn1nc(-c2ccc3c(c2)OCO3)ccc1=O)N1CCN(c2ccc(F)cc2)CC1 41252366 VWBQLZCQHUVWQI-UHFFFAOYSA-N 450.470 2.517 0 40 JFAB COc1ccc([C@@H](C)NC(=O)[C@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1OC 44900518 OBXSYFIEVSKNMX-CABCVRRESA-N 464.540 2.507 0 40 JFAB COc1ccc(NC(=O)CN2C(=O)N[C@@H](c3ccc(SC)cc3)C3=C2COC3=O)cc1OC 71326860 LGWHINMBTIDBPU-NRFANRHFSA-N 469.519 2.942 0 40 JFAB O=C1[C@@H]2[C@@H](N=NN2Cc2nc(-c3ccc4c(c3)OCO4)no2)C(=O)N1c1ccc(Br)cc1 101076273 BQLFTQCAGZLWGK-SJORKVTESA-N 497.265 2.721 0 40 JFAB Cc1ccc([C@H](CC(=O)O)NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)cc1 103773842 ZCRBSTDFBGWFIU-FIKGOQFSSA-N 460.552 2.739 0 40 JFAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@@H]3[C@@H]3C=CC=NN32)cc1OC 138298317 CTPICXKAIHYEHS-ZXNZYJFHSA-N 465.893 2.954 0 40 JFAB CCc1cccc(CC)c1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2c(OC)cccc2OC)C1 138645059 GFUSKKGFJXZSLR-GOSISDBHSA-N 497.548 2.504 0 40 JFAB COC(=O)c1ccc(CS(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 216482063 GWPCSYNSCVNERN-UHFFFAOYSA-N 467.550 2.672 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O 223039664 BQMZYWSYVOAJCX-JOCHJYFZSA-N 473.595 2.517 0 40 JFAB COc1ccc(N(CCCC(=O)NCc2ccccc2CN2CCCC2=O)S(C)(=O)=O)cc1 223075015 XCKCEPYBBMPKOM-UHFFFAOYSA-N 473.595 2.680 0 40 JFAB CCCc1ccc(OCCNC(=O)CCc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)cc1 225195771 FHJXIXUKVUREEN-UHFFFAOYSA-N 490.622 2.796 0 40 JFAB COc1cccc(N(CC(=O)NC[C@H]2COc3ccccc3O2)S(=O)(=O)c2ccccc2)c1 260892899 FHFJMGXDLKCMNM-FQEVSTJZSA-N 468.531 2.847 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccncc3)c(=O)n2[C@@H]1c1cccc(OC)c1OCC 408905496 AVCSKKRNQNWDRT-CKNGIZQFSA-N 479.558 2.601 0 40 JFAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(N)=O)cc2)Cc2ccccc2)cc1OC 409002784 ANECAZBHCXLVPH-UHFFFAOYSA-N 483.546 2.632 0 40 JFAB O=C(O)c1ccc(/C=C2\SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1 409206235 NHVVVDREQGEMCN-RGEXLXHISA-N 451.504 2.770 0 40 JFAB O=c1c2ccccc2ncn1C[C@H]1CC[C@H](C(=O)N2CCN(CCc3ccccn3)CC2)CC1 1081812551 ZCBXNZWSMLQEMY-HZCBDIJESA-N 459.594 2.985 0 40 JFAB Cc1c(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C 1467726 RZEYDRHSMYEYJG-IBGZPJMESA-N 474.970 2.930 0 40 JFAB COc1ccc([C@H](CNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)N2CCCCC2)cc1 4162290 JKRVDUIIWYSDFY-DEOSSOPVSA-N 487.622 2.673 0 40 JFAB COc1ccc(NC(=O)N[C@H]2CO[C@@H]3[C@H](OC(=O)Nc4cccc(C(C)=O)c4)CO[C@H]23)cc1 4222855 NQUZCUCDNOBCFN-DOIPELPJSA-N 455.467 2.803 0 40 JFAB biogenic,in-vitro CC(C)CCNC(=O)[C@H](c1ccncc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1 6076974 PUMLHRWNFVTKRK-IBGZPJMESA-N 466.567 2.770 0 40 JFAB CCOC(=O)c1ccc(NC(=O)[C@H]2C[C@@H]([C@@H](C)O)N[C@]23C(=O)Nc2c(C)cc(C)cc23)cc1 8994446 VLLZQAAEDQPPCC-SDMYACPNSA-N 451.523 2.625 0 40 JFAB O=C(O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O 9316344 ZNYXIMRLWFSRJG-ZEQRLZLVSA-N 496.523 2.767 0 40 JFAB biogenic CN(C[C@H]1COc2ccccc2O1)C(=O)CSc1nnc(N2CCOCC2)n1-c1cccc(F)c1 9469339 SSHHZLPKNIEMPK-IBGZPJMESA-N 499.568 2.634 0 40 JFAB O=C(COC(=O)[C@H]1COc2ccccc2O1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 9493173 XOCARHIWAVPBDN-HXUWFJFHSA-N 494.953 2.836 0 40 JFAB COc1cc(CC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc(OC)c1OC 9612755 MMNQJQMVSYTOIS-UHFFFAOYSA-N 484.574 2.941 0 40 JFAB Cc1cc(F)ccc1S(=O)(=O)N1CCCC[C@H]1CCNC(=O)C(=O)NCc1ccccc1F 9750094 LRTZCHAMBWCFLB-IBGZPJMESA-N 479.549 2.639 0 40 JFAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@H]2CNC(=O)C(=O)Nc2ccc(F)cc2F)c(C)c1 9806378 NBMCIIVFVCPRJQ-KRWDZBQOSA-N 465.522 2.798 0 40 JFAB COc1ccc(CCNC(=O)CSc2nnc3ccc(-c4ccccn4)nn23)cc1OC 9829173 AXBLMHDHRJDGEK-UHFFFAOYSA-N 450.524 2.655 0 40 JFAB CCOC(=O)Cn1c(=O)c2c(nc3n(-c4ccc(Oc5ccccc5)cc4)c(C)cn23)n(C)c1=O 9829427 HIZJYOGWMZRJTL-UHFFFAOYSA-N 473.489 2.802 0 40 JFAB C[C@@H](OC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1)C(=O)NCc1ccc2c(c1)OCO2 11410811 DBBQOMZFYOCDJO-OAHLLOKOSA-N 492.525 2.591 0 40 JFAB COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)CCCC3)cc1 11617195 YOILROJODRXEKM-UHFFFAOYSA-N 453.586 2.558 0 40 JFAB O=C1C[C@@H](c2ccc(S(=O)(=O)Nc3ccccc3C(=O)NCCOc3ccccc3)cc2)CN1 12376793 JEWUUWVGXVKMEU-LJQANCHMSA-N 479.558 2.900 0 40 JFAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)/N=c3\ccccn3Cc3ccc(C)cc3)C2=O)cc1 12743360 XEEJCKSXMUALFE-OOVQCZTNSA-N 458.518 2.748 0 40 JFAB COc1ccccc1-n1c(C)nnc1SCC(=O)N1CCN(Cc2ccc3c(c2)CCO3)CC1 12749732 GLSUHEZSDDCAGL-UHFFFAOYSA-N 479.606 2.956 0 40 JFAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)[C@H]3CC(=O)Nc4ccccc43)CC2)c1C 12786791 UKYSIMYGRYXEGY-FQEVSTJZSA-N 455.580 2.879 0 40 JFAB Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)CN1C(=O)[C@H](C)Oc2ccccc21 12860443 PDNVMLMPBFDXLA-AWEZNQCLSA-N 460.328 2.969 0 40 JFAB CC[C@H](C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12)C(=O)NCCOC 12887709 YFBJUDWSYFDFDE-XNHCRPTKSA-N 488.588 2.931 0 40 JFAB biogenic C[C@@H](C(=O)NC12CC3CC(CC(C3)C1)C2)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 12902699 GXDLQIJOXZLSTR-SCUMNGBJSA-N 467.582 2.745 0 40 JFAB COCCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC1CCCC1)c1cc(OC)cc(OC)c1 13029617 DCPSXSSWZLALSY-VWLOTQADSA-N 495.580 2.724 0 40 JFAB O=C(CN1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)NCc1ccccc1Cl 13041111 YUGFXYTVOHIUIA-UHFFFAOYSA-N 475.920 2.982 0 40 JFAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)c2ccc(Cn3nnc4ccccc43)cc2)C1=O 13121154 AKESGWUXCJUFLE-VWLOTQADSA-N 454.490 2.982 0 40 JFAB CCC[C@@H](C(=O)NC(C)(C)C)N(C[C@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1 13503193 UVGGJBUAGSHHLR-MJGOQNOKSA-N 488.050 2.709 0 40 JFAB CCCc1cc(=O)oc2cc(OCC(=O)N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)ccc12 13607592 PKBKDBRUTMFXFA-XMMPIXPASA-N 492.528 2.635 0 40 JFAB O=C(CCCc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2cccc3nonc23)CC1 13685614 OPAYZBJJZIVTQB-UHFFFAOYSA-N 453.524 2.560 0 40 JFAB CC[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N(c1ccc(F)cc1)S(C)(=O)=O 13715808 BOPDVRGTYGSWKA-FQEVSTJZSA-N 483.587 2.794 0 40 JFAB O=C1C[C@@H](C(=O)Nc2ccccc2C(F)(F)F)NC(N2CCN(c3ccc(F)cc3)CC2)=N1 14607023 LWHAWXQULFHXNS-SFHVURJKSA-N 463.435 2.850 0 40 JFAB CC(=O)Nc1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(C)cc3)c(=O)c3ncccc32)cc1 17041885 DCZIRVLPSDLIIP-UHFFFAOYSA-N 457.490 2.512 0 40 JFAB Cc1ccc(NC(=O)NC(=O)CN2CCN(CC(=O)Nc3ccccc3Cl)CC2)c(C)c1 21843024 WOQVKYDNHIIRFB-UHFFFAOYSA-N 457.962 2.861 0 40 JFAB CC(=O)c1ccc(N2CCN(C(=O)CN3C(=O)N[C@](C)(c4cc5ccccc5o4)C3=O)CC2)c(F)c1 26787603 VBRKEZDEPVBWOC-AREMUKBSSA-N 492.507 2.890 0 40 JFAB O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCN(CC(=O)N2CCCCC2)CC1)OCc1ccccc1 30886800 LDPBVNKPLGTYJN-VWLOTQADSA-N 492.620 2.681 0 40 JFAB NS(=O)(=O)c1cc(C(=O)NCc2ccc(NC(=O)c3ccco3)cc2)ccc1Br 31539073 YNMAFSYQBZTWDW-UHFFFAOYSA-N 478.324 2.872 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(N4CCNC(=O)C4)c(Cl)c3)C2)s1 32915449 LBYDSIQFZJTIOZ-HNNXBMFYSA-N 497.042 2.686 0 40 JFAB COc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(CCc3ccc(OC)c(OC)c3)C2)cc1Cl 32957334 CKFORQUVWBXJDN-MRXNPFEDSA-N 490.940 2.939 0 40 JFAB C[C@H]1CN([C@@H](C)CNC(=O)Cc2ccc(NS(=O)(=O)c3cccs3)cc2)C[C@@H](C)O1 40087315 DMUVQGACGFQXQK-YESZJQIVSA-N 451.614 2.705 0 40 JFAB O=C(c1cc(F)cc2[nH]cnc12)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 40152773 JTAILUWFJCQJKW-UHFFFAOYSA-N 467.320 2.611 0 40 JFAB O=C(CSc1nnc2c(=O)n(-c3ccc(F)cc3)ccn12)N1CCN(c2ccc(F)cc2)CC1 46047266 IESFPSHYVSQYDG-UHFFFAOYSA-N 482.516 2.599 0 40 JFAB COC(=O)Cn1c(=O)sc2c(-c3cc(OC)c4c(c3)OCO4)c3cnn(C(C)C)c3nc21 85412670 BQSKTFHIUBCXQZ-UHFFFAOYSA-N 456.480 2.966 0 40 JFAB COC(=O)c1ccc2c(=O)[nH]c(CSc3nnc(COc4ccc(C)cc4C)n3N)nc2c1 89614299 XNHLJXBFSWLAQN-UHFFFAOYSA-N 466.523 2.503 0 40 JFAB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1CCN1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1 102454339 ZUVXXZLBFXDALY-IDPBPBMLSA-N 452.555 2.878 0 40 JFAB CC(=O)OC[C@]12CC[C@@H](OC(C)=O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@]12O 118924617 BGGCJYNRGWRMDK-BDHATTMYSA-N 490.593 2.833 0 40 JFAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 222439742 NXIJVYSEMAZFFJ-QHCPKHFHSA-N 488.654 2.940 0 40 JFAB CCc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@@H](CC)C(=O)NC)S(C)(=O)=O 223473924 GLKMMEJZDCARPX-NRFANRHFSA-N 459.612 2.611 0 40 JFAB Cc1cccc(OCCNC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c1C 223958435 VLISZNFPCQXEJB-UHFFFAOYSA-N 462.568 2.816 0 40 JFAB Cc1cc(F)ccc1S(=O)(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224426210 GOOJDXISKPYLKG-UHFFFAOYSA-N 456.561 2.666 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 225024121 BSUBQZVQKBXVMJ-LJQANCHMSA-N 489.638 2.967 0 40 JFAB O=C(NCc1ccc(CN2CCCC2=O)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 225511758 URUHNVKSJXSTBT-OAQYLSRUSA-N 455.580 2.526 0 40 JFAB S=C(NCc1cccnc1)Nc1nc(N2CCOCC2)cc(N2CCc3ccccc3C2)n1 225940128 FKRDYCLUKUUVCI-UHFFFAOYSA-N 461.595 2.758 0 40 JFAB C[C@@]1(CCC(=O)O)Oc2ccccc2[C@@H]2OC[C@]3(CCCN3C(=O)CCN3CCOCC3)C[C@H]21 257215397 CPYIRRRVCVWXJO-CHQQOIJLSA-N 472.582 2.864 0 40 JFAB O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2)C1)Nc1ccc(Br)c(Cl)c1 408652730 HDFPHMCQPVMIGS-ZDUSSCGKSA-N 494.729 2.778 0 40 JFAB Cc1ccc(Cl)cc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2)C1 408657267 OREQZTMDHALASB-AWEZNQCLSA-N 464.305 2.977 0 40 JFAB COc1ccc(S(=O)(=O)NCc2ccc(Cl)cc2Cl)cc1C(=O)N1CCOCC1 408693382 RHJUYECFAGUCPB-UHFFFAOYSA-N 459.351 2.953 0 40 JFAB COc1ccc(F)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N2CCN(c3ccc(F)cc3)CC2)C1 408713519 FPYPBNCAGNPXIC-QGZVFWFLSA-N 479.549 2.723 0 40 JFAB CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@]4(C(=O)Nc5ccc(C)cc54)[C@H]3C2=O)cc1 504618368 WUDDWQYMJXMPJB-BPUGDSSMSA-N 459.502 2.603 0 40 JFAB biogenic O=C(c1c2c(nn1[C@@H]1CCS(=O)(=O)C1)CCC2)N1CCC[C@@H](c2nc3ccccc3o2)C1 585188732 MDIOOFHPFMASPB-HZPDHXFCSA-N 454.552 2.892 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(CNC(=O)c3cc4ccccn4c3)CC2)cc1OC 1565748353 CBVSPEOXWWLPRN-UHFFFAOYSA-N 457.552 2.787 0 40 JFAB CCOc1ccc(-n2c(SCCS(N)(=O)=O)nc3sc4c(c3c2=O)CCC4)cc1 1640716643 GVPUXEVMHTWNPK-UHFFFAOYSA-N 451.595 2.715 0 40 JFAB CC(C)n1c(SCC(=O)N(Cc2ccccc2)C(C)(C)C)nc2c1c(=O)n(C)c(=O)n2C 932558 CRCXBKYEZNEYJZ-UHFFFAOYSA-N 457.600 2.934 0 40 JFAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCn2nnc3ccccc3c2=O)c1 3519876 YPSLYYWBLOTMDV-INIZCTEOSA-N 476.514 2.746 0 40 JFAB COc1cc([C@@H](c2nnnn2C(C)(C)C)N2CCN(c3ccccn3)CC2)cc(OC)c1OC 8711821 DSUNBHMMPNBHEX-NRFANRHFSA-N 467.574 2.761 0 40 JFAB CC(=O)c1ccc(OC[C@@H](O)CN2C(=O)N[C@](C)(c3ccccc3Br)C2=O)cc1 8724102 SDIJCIPAHPPKHT-YCRPNKLZSA-N 461.312 2.859 0 40 JFAB Nc1c(C(=O)CSc2nnc(-c3ccccc3F)n2Cc2ccccc2)c(=O)[nH]c(=O)n1C1CC1 8900075 AYBHCXIELHSNBA-UHFFFAOYSA-N 492.536 2.875 0 40 JFAB COc1ccccc1CNC(=O)C1CCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)CC1 9059468 WICRWBYIZYEMPD-UHFFFAOYSA-N 471.579 2.539 0 40 JFAB O=C(COC(=O)c1ccccc1SCC(=O)N1CCCC1)NC(=O)Nc1ccc2c(c1)OCCO2 9283922 FUADQHWLBGINKN-UHFFFAOYSA-N 499.545 2.677 0 40 JFAB C[C@H](OC(=O)/C=C/c1ccccc1Cl)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 9509953 QODGLADCRSXRQD-RFKZRZAASA-N 478.954 2.945 0 40 JFAB COc1cccc(C(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(Cl)cc3Cl)C2)c1 9591227 BWOGOAJKSXLIOA-CYBMUJFWSA-N 465.289 2.921 0 40 JFAB Cc1ccc(-n2c(Sc3ccc(S(=O)(=O)N4CCCC4)cn3)nnc2N2CCOCC2)cc1 9613804 BAGLSUNLUUVQPS-UHFFFAOYSA-N 486.623 2.743 0 40 JFAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c1 9632042 BLEQWBIWILROEC-UHFFFAOYSA-N 465.597 2.754 0 40 JFAB CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)Cn2nnc(-c3ccccc3Cl)n2)c1 9661714 HGXPHPTWCBBGBR-UHFFFAOYSA-N 455.327 2.536 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)Nc2ccc(N3CCCCCC3)cc2)c1 9714408 AKQRIXIXIQDDFL-UHFFFAOYSA-N 460.600 2.898 0 40 JFAB COc1ccc(CNC(=O)N2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cn1 9736038 UTNVCCBQZZZUSB-UHFFFAOYSA-N 459.355 2.613 0 40 JFAB Cn1c(=O)c2c(nc(Cl)n2CC(=O)N2N=C(c3cccs3)C[C@H]2c2cccs2)n(C)c1=O 9795386 BWEMNRSWWMACQM-LBPRGKRZSA-N 488.982 2.588 0 40 JFAB COCCNC(=O)c1ccccc1NC(=O)[C@H](C)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 10336619 MIXRWRCDUQHMIP-AWEZNQCLSA-N 483.974 2.518 0 40 JFAB O=C(CCCC[C@@H]1[C@@H]2NC(=O)N[C@@H]2CS1(=O)=O)Nc1ccc(SCc2cccnc2)cc1 12606898 LMSFEPFYUSBPIF-SFHLNBCPSA-N 474.608 2.720 0 40 JFAB C[C@@]12C=C[C@]3(O1)[C@@H](C(=O)NC1CCCCC1)N(C[C@@H]1CCCO1)C(=O)[C@@H]3[C@@H]2C(=O)Nc1ccccc1 12642264 IQXXIQQEQWOUFK-QJSPESIESA-N 493.604 2.794 0 40 JFAB C[C@@H](Nc1cccc(S(=O)(=O)N2CCCC2)c1)C(=O)Nc1ccc(N2CCOCC2)cc1 12783110 RVTYGVFAITUNGP-GOSISDBHSA-N 458.584 2.747 0 40 JFAB CC[C@H](C)[C@H](NC(=O)CNC(=O)COc1ccc2c(-c3ccc(OC)cc3)cc(=O)oc2c1)C(=O)O 12872157 LQKWEGDBQPZZOO-MQNRADLISA-N 496.516 2.579 0 40 JFAB biogenic COCCN(C(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)[C@H]1CCS(=O)(=O)C1 12923828 CFLZJUNVZVQDDF-INIZCTEOSA-N 489.623 2.516 0 40 JFAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)Cc3ccc4c(c3)OCCO4)CC2)c1C 13137889 AWQZZBPHJSBPAL-UHFFFAOYSA-N 458.580 2.767 0 40 JFAB COCCNC(=O)[C@@H](c1ccc(C)o1)N(Cc1cccc(OC)c1)C(=O)Cn1nnc2ccccc21 13508448 HNMKZYKCSWVOBE-RUZDIDTESA-N 491.548 2.874 0 40 JFAB COc1ccccc1N1CCN(C(=O)CN2CCC(n3nnc4cc(F)ccc43)CC2)CC1 13561717 BKXMVRXXMHHFDT-UHFFFAOYSA-N 452.534 2.565 0 40 JFAB CC(=O)c1cccc(NC(=O)Cn2c(=O)n(CC(=O)Nc3ccc(F)cc3)c(=O)c3sccc32)c1 13607853 MRSZJEZPAATRAX-UHFFFAOYSA-N 494.504 2.844 0 40 JFAB COc1cc2c(c3oc(=O)c(CCC(=O)NCCCN4CCOCC4)c(C)c13)CCC(C)(C)O2 13628279 UNONABGJDLYFNE-UHFFFAOYSA-N 472.582 2.985 0 40 JFAB O=C(CN1CCC[C@H]1c1ccc2c(c1)OCCO2)N1CCN(Cc2ccc3c(c2)OCO3)CC1 14070139 PWXVIBNITWPPDZ-NRFANRHFSA-N 465.550 2.668 0 40 JFAB COc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCN(CC(=O)NC3CC3)CC2)cc1 14181161 GXXKZHKKPVLBOZ-UHFFFAOYSA-N 473.577 2.643 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)NCc2c(C)nn(-c3ccccc3)c2C)cc1 14231452 YUYVHSUZFCQHHY-HSZRJFAPSA-N 468.579 2.967 0 40 JFAB C[C@H](OC(=O)C[C@H](NC(=O)c1ccccc1)c1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 15041601 RGMIEGUJKWVDGY-JTSKRJEESA-N 495.557 2.766 0 40 JFAB CSCC[C@@H]1N[C@@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 16021924 ZPBIKPSGTQLFCT-CMCWBKRRSA-N 453.539 2.542 0 40 JFAB O=C(NCc1ccc2c(c1)OCO2)C(=O)NC[C@H](c1ccco1)S(=O)(=O)c1ccc(Cl)cc1 17169747 AAPVTHCWAQYXEJ-HXUWFJFHSA-N 490.921 2.609 0 40 JFAB Cc1ccc(NC(=O)C(=O)NCCN2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1Cl 19831118 BHNQFBMDSDQIBM-UHFFFAOYSA-N 463.365 2.815 0 40 JFAB CCOC(=O)N1CCN(C(=O)COc2ccc(N(CC)S(=O)(=O)c3ccccc3)cc2)CC1 19937934 DCSNPXAMKPRPHA-UHFFFAOYSA-N 475.567 2.581 0 40 JFAB CS(=O)(=O)N(CC(=O)Nc1ccc(N2CCCC2=O)cc1)c1ccc(Br)cc1 20492300 DHYVIQDZEPUAGB-UHFFFAOYSA-N 466.357 2.981 0 40 JFAB CC(C)CCNC(=O)C(=O)NC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1 22851526 WCGNWDNXDFSOBP-QFIPXVFZSA-N 484.572 2.696 0 40 JFAB Cc1ccc(Cn2nc(C)c(/C=C/C(=O)N3CCN([C@@H]4CCS(=O)(=O)C4)CC3)c2Cl)cc1 23995301 DWLCKEJFVVTBHX-AQKVLALTSA-N 477.030 2.546 0 40 JFAB C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)N1CCCN(C)c3nc4ccccc4nc31)C2=O 26366392 LUUATYGEMIBQIB-LMKMVOKYSA-N 464.570 2.940 0 40 JFAB COc1ccccc1Nc1nc(N)nc(Cn2cnc3ccc(Br)cc3c2=O)n1 31692383 JNRQWESFUFNSKH-UHFFFAOYSA-N 454.288 2.727 0 40 JFAB NC(=O)c1cc(NC(=O)c2cccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)c2)ccc1F 33063466 ILGCMBJJLOIAER-UHFFFAOYSA-N 471.466 2.749 0 40 JFAB CCCCn1c(N)c(N(Cc2ccccc2)C(=O)[C@@H]2CC(c3cccc(F)c3)=NO2)c(=O)[nH]c1=O 33151310 IERAQUCKFIUJOL-FQEVSTJZSA-N 479.512 2.784 0 40 JFAB O=C(Cn1nc2ccc(-c3ccc(Cl)cc3)nn2c1=O)N1CCN(c2ccccc2F)CC1 33309445 QZOWSJXGJPPGHC-UHFFFAOYSA-N 466.904 2.699 0 40 JFAB CCCCn1c(N2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C 56952405 WWYOFMAHYQEYBL-UHFFFAOYSA-N 465.385 2.852 0 40 JFAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c1 69525641 JHTUYMFJRBBJIM-OAHLLOKOSA-N 494.953 2.953 0 40 JFAB COC(=O)c1nc(NC(=O)Cn2cnc3ccccc3c2=O)sc1-c1ccccc1OC 72405149 UNTPXZMUMCQMDI-UHFFFAOYSA-N 450.476 2.954 0 40 JFAB COc1ccc(N2C[C@]34C=C[C@@H](O3)[C@@H](C(=O)Nc3cc(OC)c(OC)c(OC)c3)[C@H]4C2=O)cc1 108234367 GMMZHFWVQJPONG-DUHPJZPXSA-N 466.490 2.646 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 223209904 ZBANIOBGPCWCOI-NRFANRHFSA-N 463.575 2.762 0 40 JFAB COc1ccccc1N(CCCC(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1)S(C)(=O)=O 223883231 PXNZYLRZWSWTBD-INIZCTEOSA-N 468.597 2.522 0 40 JFAB CSc1ccc(S(=O)(=O)NCCOc2cc(C)ccc2C)cc1C(=O)N1CCOCC1 224020395 YENAHIWQYGITDD-UHFFFAOYSA-N 464.609 2.855 0 40 JFAB CCc1ccc(O[C@H](CC)C(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 224492254 KENOZKZZPVTXCO-HSZRJFAPSA-N 476.595 2.623 0 40 JFAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 225182203 CZQBWLJACYEHGB-HSZRJFAPSA-N 488.654 2.941 0 40 JFAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 225686379 YLWZNSTWEGXITM-IBGZPJMESA-N 492.617 2.628 0 40 JFAB S=C(NC[C@@H]1CCCO1)Nc1nc(Sc2ncccn2)cc(Sc2ncccn2)n1 225909295 WFRIKMRGTPPMDH-LBPRGKRZSA-N 458.598 2.824 0 40 JFAB S=C(Nc1nc(N2CCOCC2)cc(N2CCN(c3ccccc3)CC2)n1)NC1CCCC1 226005694 MJEVONABLOYZGW-UHFFFAOYSA-N 467.643 2.869 0 40 JFAB O=C(C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(C1CCOCC1)CC2=O)NC1CC1 253406523 URBFORSHFTYPKZ-ICUQECBGSA-N 467.610 2.750 0 40 JFAB Cc1cc(C)c2cc([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN4CCC[C@H]4C3)c(O)nc2c1 253499252 SALFWCHEXNOMBM-SFYKDHMMSA-N 463.586 2.592 0 40 JFAB Oc1nc2cc3c(cc2cc1[C@@H](c1nnnn1C1CCCC1)N1CCN2CCC[C@H]2C1)OCCO3 253499282 SVXBMYNZMKAKJQ-MBSDFSHPSA-N 477.569 2.683 0 40 JFAB CC(=O)N[C@@]12CCN(CC(=O)Nc3cc(C)ccc3F)C[C@@H]1[C@@H](c1ccccc1)N(C(C)=O)C2 257336113 YNGAZPICXSXXFF-LPPUWEFUSA-N 466.557 2.873 0 40 JFAB CC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2)cc1 408671116 YNJBGJVBZLBPNT-ZCVTWQBDSA-N 458.470 2.996 0 40 JFAB O=C(COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)N1CCN(c2ccccc2)CC1 409138762 HSXKWEUCICJEPL-UHFFFAOYSA-N 479.602 2.935 0 40 JFAB COc1cc([C@@H](CC(=O)N[C@H](C)c2nnc3ccccn23)c2oc(C)cc(=O)c2O)ccc1O 524730081 VCHKQVXGRSRROU-GDBMZVCRSA-N 464.478 2.810 0 40 JFAB biogenic CC(=O)Nc1ccc(-c2ccc(S(=O)(=O)N3CCN(CC(F)(F)F)C(=O)C3)cc2)cc1 1661873388 ZTZKFKKVCLMBGR-UHFFFAOYSA-N 455.458 2.707 0 40 JFAB Cn1nc2c(c1C(=O)NCc1ccccc1)C[C@@H](CNC(=O)c1cc3ccccc3n1C)OC2 2055781428 DJMKYRVWOJTLHE-IBGZPJMESA-N 457.534 2.713 0 40 JFAB Cc1ccc(-c2nnc(SCC(=O)Nc3cccc(C(=O)N4CCOCC4)c3)n2C)cc1 633738 WUZBWQYKSIJJIN-UHFFFAOYSA-N 451.552 2.994 0 40 JFAB COc1ccc(OCC(=O)Nc2sc3c(c2C(=O)N[C@@H]2CCS(=O)(=O)C2)CC[C@H](C)C3)cc1 2406153 GSPMGDOTLXDUEK-LSDHHAIUSA-N 492.619 2.816 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cnn2c(C(F)F)cc(C3CC3)nc12 2780593 KFOXOHJICDFQOD-UHFFFAOYSA-N 477.493 2.818 0 40 JFAB O=C(COC(=O)CNS(=O)(=O)c1c(Cl)cccc1Cl)Nc1c(F)cccc1F 3280672 LWAKNIHPGNIQNI-UHFFFAOYSA-N 453.250 2.732 0 40 JFAB CCOC(=O)c1c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)sc(C)c1C 3298023 RNKWTEGGOMYYLQ-UHFFFAOYSA-N 470.544 2.954 0 40 JFAB COc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(Cc3ccc(F)cc3)c(=O)n2C)c(OC)c1 8468803 WILBOGJMURCWEJ-OAHLLOKOSA-N 479.512 2.889 0 40 JFAB CN1C(=O)NC(=O)[C@]2(Cc3cc(C(F)(F)F)ccc3N3CCN(c4ccccc4)C[C@@H]32)C1=O 8695461 RMRVIABLFVZZDC-XMSQKQJNSA-N 458.440 2.651 0 40 JFAB C[C@H]1CCc2c(sc(NC(=O)[C@@H]3COc4ccccc4O3)c2C(=O)N[C@@H]2CCS(=O)(=O)C2)C1 9159192 PZMQVYFLDMXNGZ-IYOUNJFTSA-N 490.603 2.568 0 40 JFAB Cc1ccc(NS(=O)(=O)c2ccc3c(c2)CC(=O)N3)cc1S(=O)(=O)N1CCCCCC1 9220112 SSXFXLFSIVDPMD-UHFFFAOYSA-N 463.581 2.855 0 40 JFAB CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc2c(c1)n(C)c(=O)n2C 9263838 QDEMJVJZTRTZQL-UHFFFAOYSA-N 452.540 2.798 0 40 JFAB COCCN1C(=O)[C@@H]2[C@@H]3C=Cc4ccccc4N3[C@H](C(=O)Nc3ccc(Cl)cc3)[C@@H]2C1=O 9422821 KGIUARDSEPWGMX-BQJUDKOJSA-N 451.910 2.810 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COc1ncnc2ccccc12 9491232 QLBLYPWXKCTUQM-UHFFFAOYSA-N 456.524 2.831 0 40 JFAB CCCn1c(N)c(C(=O)CSc2nc3cc(Cl)ccc3c(=O)n2C2CCCC2)c(=O)[nH]c1=O 9509328 AJLZSJGOHGPWAU-UHFFFAOYSA-N 489.985 2.982 0 40 JFAB Cc1ccc(NC(=O)COC(=O)c2ccccc2C(F)(F)F)cc1S(=O)(=O)N1CCOCC1 9509493 OALSXIHNTZSPEQ-UHFFFAOYSA-N 486.468 2.830 0 40 JFAB C[C@@H](Sc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1 9643498 JWTOOVFHLFRKDH-UKRRQHHQSA-N 459.597 2.887 0 40 JFAB O=C(Nc1ccc(N2CCCCC2)cc1)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc12 9730145 LIIJYTWHHYUCNL-UHFFFAOYSA-N 496.589 2.792 0 40 JFAB CCCn1c(=O)[nH]c(=O)c2c1nc(CSc1ncnc3sc4c(c13)CCC4)n2CCOC 9957832 CWEZCCUZZALERG-UHFFFAOYSA-N 472.596 2.728 0 40 JFAB O=C(CSCc1ccc(Cl)cc1)NCc1ccc(S(=O)(=O)N2CCOCC2)s1 9990828 FPWOSIUDKVLRNN-UHFFFAOYSA-N 461.030 2.972 0 40 JFAB COc1cc2ncn(CCCC(=O)N[C@H](C)c3ccc(-n4cncn4)cc3)c(=O)c2cc1OC 10759112 DAOGPFUJSALZER-MRXNPFEDSA-N 462.510 2.652 0 40 JFAB CCOC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C[C@@H]1CCCO1 12706629 CJSXAFPVWAIECU-KRWDZBQOSA-N 480.612 2.564 0 40 JFAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)C1=O 13040562 VETFTQFGGMQGEF-RUZDIDTESA-N 498.605 2.965 0 40 JFAB COc1ccccc1C[C@@H](NC(C)=O)C(=O)NC1CCN(C(=O)Nc2ccccc2OC)CC1 13085277 BRDBZZXMDXPYJU-OAQYLSRUSA-N 468.554 2.564 0 40 JFAB CC(C)c1ccc([C@]2(C)NC(=O)N(CN3CCN(S(=O)(=O)Cc4ccccc4)CC3)C2=O)cc1 13101228 QYLQBQYZUGBGAN-VWLOTQADSA-N 484.622 2.682 0 40 JFAB CN(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)Cc1nc(=O)c2ccccc2[nH]1 13120769 ZCMYVYZQZDEFHM-UHFFFAOYSA-N 483.594 2.558 0 40 JFAB CCOc1ccc(N(CC(=O)NC[C@@H]2CCCO2)C(=O)CCC(=O)Nc2nccs2)cc1 13151091 FHVPGBPIAMHYJB-SFHVURJKSA-N 460.556 2.589 0 40 JFAB Cc1ccc(NC(=O)Cc2nc(CN3CCN(S(=O)(=O)c4c(C)noc4C)CC3)cs2)cc1 13165155 VCIFRPBYKRBFKP-UHFFFAOYSA-N 489.623 2.744 0 40 JFAB COc1ccc(S(=O)(=O)NCCSCc2ccccc2F)cc1C(=O)N1CCOCC1 13675780 BDOVJIMHOSEWHI-UHFFFAOYSA-N 468.572 2.518 0 40 JFAB Cc1cc(N2C(=O)C(C)(C)CS2(=O)=O)ccc1S(=O)(=O)NCCCc1ccccc1 13721414 PUILCYFIFFQQLI-UHFFFAOYSA-N 450.582 2.609 0 40 JFAB CCCCc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCN(CC(=O)NC4CC4)CC3)c2)cc1 14066914 WCUNQMCGGGIEGI-UHFFFAOYSA-N 498.649 2.866 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccc(N4CCCC4=O)cc3)C2)cc1 14128907 FFQGCXWYNLRSDD-LJQANCHMSA-N 471.579 2.539 0 40 JFAB O=C(COC(=O)c1ccc2c(c1)OCO2)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl 16035796 STTRLZRWLCPFTL-UHFFFAOYSA-N 466.899 2.649 0 40 JFAB CCOC(=O)CSc1nnc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc4ccccc4c3)C2=O)s1 16695646 NZAWTBZCFQUCEP-QFIPXVFZSA-N 499.574 2.752 0 40 JFAB CCn1c(S[C@@H](C)C(=O)N2CC(=O)Nc3cc(C(F)(F)F)ccc32)nnc1N1CCOCC1 18518324 ARWBGSIFQVUDJZ-LBPRGKRZSA-N 484.504 2.619 0 40 JFAB CCS(=O)(=O)N1CCC(C(=O)Nc2sc3c(c2C(=O)NC[C@@H]2CCCO2)CCCC3)CC1 19310198 CZYNISLXGNMIKH-INIZCTEOSA-N 483.656 2.536 0 40 JFAB Cc1cc2cc(CN(CCCN3CCOCC3)C(=S)NC[C@@H]3CCCO3)c(=O)[nH]c2cc1C 19824346 GBORAYLNSOIESN-QFIPXVFZSA-N 472.655 2.723 0 40 JFAB Cc1cc(C)c2c(-n3cccc3)c(C(=O)N3CCN([C@H]4CCS(=O)(=O)C4)CC3)sc2n1 23995071 YLDBVDMEIQZJNI-KRWDZBQOSA-N 458.609 2.649 0 40 JFAB COC(=O)c1ccc(Cl)c(NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)c1 30939116 RIZHAFPUZQSSKF-MRXNPFEDSA-N 459.307 2.946 0 40 JFAB O=C(O)[C@@H](c1c[nH]c2ccc(CO)cc12)N1CCN(CCNc2cc(=O)oc3ccccc23)CC1 31810002 SBPJCNUDZBXGCM-RUZDIDTESA-N 476.533 2.622 0 40 JFAB C[C@H]1CCCC[C@@H]1n1c(SCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)nnc1-c1cccnc1 32910913 OJVIPSHJPBMIRS-JQHSSLGASA-N 463.629 2.829 0 40 JFAB Cc1ccc(-c2cc(C(=O)N3CCC4(CC3)OCCO4)nn2[C@@H]2CCS(=O)(=O)C2)cc1C 33325744 ASFHLDOTPMPMRP-LJQANCHMSA-N 459.568 2.506 0 40 JFAB CC(C)[C@H](NC(=O)c1ccco1)C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1 36093599 SHXNLCPNRFIVHN-SFHVURJKSA-N 488.393 2.874 0 40 JFAB Cn1nccc1-c1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)o1 38871216 IIDCHEMOWCYCJS-UHFFFAOYSA-N 464.507 2.864 0 40 JFAB O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccc2[nH]ccc2c1 44919511 HRZVJAWVBCWDGV-UHFFFAOYSA-N 458.515 2.559 0 40 JFAB Cc1cc(C)c(NC(=O)Cn2cnc3nc(N4CCC(C(=O)NC5CC5)CC4)sc3c2=O)c(C)c1 65101346 JMRKNHXMDPBDSV-UHFFFAOYSA-N 494.621 2.912 0 40 JFAB CCCN(C(=O)/C=C\c1cc(OC)ccc1OC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 96578991 QFQVAJCLWCZSJM-RAXLEYEMSA-N 464.522 2.641 0 40 JFAB Cc1ccc([C@@H]2Cn3nnc(C(=O)N4CCN(C(=O)c5ccc(N(C)C)cc5)CC4)c3CO2)cc1 97943641 JERUGZPAFWQRRL-QHCPKHFHSA-N 474.565 2.522 0 40 JFAB O=C1C[C@@H](c2ccc(OCCCCCCOc3ccc([C@@H]4CC(=O)NC4=O)cc3)cc2)C(=O)N1 100667656 CUOGGHGQUZPYMN-VXKWHMMOSA-N 464.518 2.965 0 40 JFAB COc1ccc(OCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)cc1 101189709 RCAMGANXAWQMTD-UHFFFAOYSA-N 453.568 2.844 0 40 JFAB COC(=O)CN1C(=O)S/C(=C\c2ccc(OS(=O)(=O)c3ccccc3)c(OC)c2)C1=O 106758644 LLAUVZRLNKDBSK-BOPFTXTBSA-N 463.489 2.672 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O 222393366 KUDFIEXNJOURAU-QGZVFWFLSA-N 481.565 2.983 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1 222732806 XAPNLEVTQWWUTE-GOSISDBHSA-N 457.596 2.613 0 40 JFAB CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 223440957 LROVYXMIWBLIMV-SFHVURJKSA-N 493.601 2.934 0 40 JFAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 223634570 WLIPPFDWJRFBOZ-OAQYLSRUSA-N 485.606 2.863 0 40 JFAB CCOC(=O)CN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cc(C)n(CCCN2CCOCC2)c1C 223647746 ONVIIBPWKHMSHX-ZEQRLZLVSA-N 485.654 2.758 0 40 JFAB COc1ccc(N(CC(=O)NCCOc2ccc(C(C)(C)C)cc2)S(C)(=O)=O)cc1OC 223660346 VTBWTQYYMLITDG-UHFFFAOYSA-N 464.584 2.963 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O 224644356 LWNRLXKVWBOZAX-LJQANCHMSA-N 475.611 2.795 0 40 JFAB O=C(NCc1cccc(CN2CCCCC2)c1)c1ccc(CS(=O)(=O)N2CCOCC2)cc1 224687969 UHXFDETYJWUBFQ-UHFFFAOYSA-N 471.623 2.765 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 224857221 NBJSQVAWMGRGPD-GOSISDBHSA-N 463.575 2.844 0 40 JFAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 225393511 RQUYMWZPVGTQDW-QZTJIDSGSA-N 493.601 2.932 0 40 JFAB CCOC(=O)[C@H]1[C@H](c2ccc(C)cc2)[C@@H](C(=O)OCC)[C@@](O)(C(F)(F)F)N[C@]1(O)C(F)(F)F 245240545 QANCMLFPWRPMBF-KGZKIYMESA-N 487.393 2.542 0 40 JFAB CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc4c(c3)OCO4)c(=O)n2[C@H]1c1ccccc1OC 254607549 VTVZUVQMRDUGPF-QFIPXVFZSA-N 478.526 2.536 0 40 JFAB COc1ccc(CN(C)[C@H]2[C@H](NC(=O)c3ccon3)C[C@@H](Oc3cccc(F)c3)[C@@H]2O)cc1 257217079 CXHUGGVUOCMDFB-LUKWVAJMSA-N 455.486 2.634 0 40 JFAB CNc1cc(N2CCC[C@@](O)(CN(C)C(=O)c3ccc(CN4CCCCC4)cc3)C2)ncn1 257266672 MDZWGVSGXOYFLG-RUZDIDTESA-N 452.603 2.608 0 40 JFAB CCc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC)S(C)(=O)=O)cc1 260758836 NAOOQLIEIRZYMR-MRXNPFEDSA-N 466.003 2.832 0 40 JFAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 260931638 HSTNWIJAPUHQTP-MSOLQXFVSA-N 493.601 2.932 0 40 JFAB COc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(OC)cc3)[C@H]2c2ccc(OC)cc2)cc1 409052971 FSUPOKLWGNRPDU-LEMNDLQOSA-O 460.510 2.729 0 40 JFAB CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(Cl)ccc1OCCNC)C(=O)O 2037879703 LZHABHPYZQRMCS-BUKVSMQUSA-N 490.000 2.895 0 40 JFAB COc1ccc(CN(Cc2ccccn2)S(=O)(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)cc1 933303 ALJPWRJSPAPDTL-UHFFFAOYSA-N 487.603 2.922 0 40 JFAB COc1ccc(NC(=O)Cn2nnc(-c3ccccc3NS(=O)(=O)c3ccc(F)cc3)n2)cc1 1372805 SBIYVWYUIACMQN-UHFFFAOYSA-N 482.497 2.927 0 40 JFAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)NCc2ccc3c(c2)OCO3)C(C)C)c1 2661337 ZAGSDKFDSOUTED-QFIPXVFZSA-N 489.594 2.517 0 40 JFAB O=C(CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)N1CCN(c2ccccc2)CC1 2975264 GWPIVPRGCDXWBB-UHFFFAOYSA-N 452.536 2.917 0 40 JFAB O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccc(Br)cc1 3324734 UDECZBQHRATJBL-UHFFFAOYSA-N 465.369 2.945 0 40 JFAB CCOc1ncccc1C(=O)N(CCC(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 3410248 FGOLBHKDLKGWRZ-UHFFFAOYSA-N 451.527 2.654 0 40 JFAB CN(C)S(=O)(=O)c1cccc(C(=O)NCC(=O)NCc2ccccc2COc2ccccc2)c1 8724087 JAKYJCWJSCERBP-UHFFFAOYSA-N 481.574 2.562 0 40 JFAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN3C(=O)NC4(CCCC4)C3=O)cc2)cc1 8725680 KROQPJMSAJTFLI-UHFFFAOYSA-N 486.550 2.689 0 40 JFAB COc1ccc(CCNc2nc(Cl)nc(N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)n2)cc1OC 8869812 DRVRFMGQMHIZLI-SJORKVTESA-N 482.972 2.982 0 40 JFAB biogenic CCOCCCn1c(-c2ccc(Br)cc2)cn2c3c(=O)n(C)c(=O)n(C)c3nc12 9015203 KPOSIMLLMLNKGZ-UHFFFAOYSA-N 460.332 2.543 0 40 JFAB C[C@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)n1C 9095842 DJJKSEGOCYQRGA-KRWDZBQOSA-N 480.594 2.874 0 40 JFAB Cc1cnc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCCC2)s1 9670162 FGNGXJBXEOZFPE-UHFFFAOYSA-N 450.586 2.715 0 40 JFAB Cc1ccc(-n2nc(C)c(NC(=O)COC(=O)CCNS(=O)(=O)c3ccccc3F)c2C)cc1 9778925 RWMVIMSYFBDCCP-UHFFFAOYSA-N 488.541 2.787 0 40 JFAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 9799244 XWQTZZKMIIUVMU-FNNZQJQASA-N 484.574 2.856 0 40 JFAB CN(Cc1ccccc1N1CCOCC1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1 9864946 WZQWXNKSRICQEL-UHFFFAOYSA-N 471.623 2.899 0 40 JFAB CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)NCC1(c3ccccc3)CCC1)n2C 9912328 BYXJCKVAQCULRD-UHFFFAOYSA-N 454.596 2.994 0 40 JFAB COc1ccc([C@@H](NC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)c2nccn2C)cc1 12507801 YJRIAHCFAYHNQP-OAQYLSRUSA-N 454.552 2.660 0 40 JFAB COC(=O)[C@H](CCSC)NC(=O)c1cccc(S(=O)(=O)Nc2ccccc2OC)c1 12532644 CDWQIAFXJSPDBY-KRWDZBQOSA-N 452.554 2.521 0 40 JFAB Cc1cccc(C(=O)N[C@H](C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)C(C)C)c1 12533469 STEBNSVAKVJUKV-QFIPXVFZSA-N 473.595 2.717 0 40 JFAB COc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1F 12548723 LUBJLWXVKNLESX-ZDUSSCGKSA-N 474.470 2.609 0 40 JFAB CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)N2CCN(Cc3cccs3)CC2)c1 12634472 YMZKQJIGMFBBDB-UHFFFAOYSA-N 462.641 2.557 0 40 JFAB COc1ccc(C2=NN(C(=O)CN3C(=O)C(=O)N(Cc4ccco4)C3=O)[C@@H](c3ccco3)C2)cc1 12642786 UTZNLPVAXMYQNW-LJQANCHMSA-N 476.445 2.550 0 40 JFAB COc1cc2c(c3oc(=O)c(CCC(=O)N4CCN(C(C)=O)CC4)c(C)c13)CCC(C)(C)O2 13732749 MSWRDWUSVXPNRW-UHFFFAOYSA-N 456.539 2.837 0 40 JFAB O=C(CN1CCN(C(=O)c2cc(-c3ccc(F)cc3)nc3ccccc23)CC1)N1CCOCC1 13987192 STBFLVQHWKIQKM-UHFFFAOYSA-N 462.525 2.658 0 40 JFAB COc1ccc(Cc2nnc(SCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)n2C)cc1 14091630 KSQMLPFZDOKXGD-UHFFFAOYSA-N 478.578 2.943 0 40 JFAB C[C@H](NC(=O)c1ccco1)C(=O)N1CCN(Cc2nc3scc(-c4cccs4)c3c(=O)[nH]2)CC1 14198232 AFBOYUMPFSHVCL-AWEZNQCLSA-N 497.602 2.769 0 40 JFAB C[C@H](OC(=O)CS[C@H]1CCS(=O)(=O)C1)C(=O)Nc1ccc(OC(F)F)c(Cl)c1 14199813 YXBDVEBPSPNLQO-ONGXEEELSA-N 457.904 2.732 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)CC2)cc1 15311915 PYJVNRYMRWOQTR-UHFFFAOYSA-N 479.624 2.593 0 40 JFAB CCOc1ccc(CC2(CN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C(=O)OC(C)(C)OC2=O)cc1 15970164 HJBLCSRMJUOKDC-UXHICEINSA-N 480.561 2.731 0 40 JFAB biogenic COCCn1c(SCC(=O)Nc2sccc2C(N)=O)nc2sc(C)c(C)c2c1=O 16046163 KAYJSNHNNMNGFS-UHFFFAOYSA-N 452.583 2.612 0 40 JFAB Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)c1cccc(NS(C)(=O)=O)c1 17863391 IPXKGWBHTVSYCO-UHFFFAOYSA-N 454.346 2.840 0 40 JFAB COc1ccc([C@@H](c2nnnn2C[C@H]2CCCO2)N2CCN(c3ccc(F)cc3)CC2)cc1 19553450 XLBJPZXKSGOWDV-PKTZIBPZSA-N 452.534 2.911 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)N2CC[C@@H](CC(=O)O)[C@@H](CCN3CCCCC3)C2)cc1 20463100 MKTNJDNLRXTHPA-OALUTQOASA-N 451.589 2.623 0 40 JFAB biogenic,in-vitro CC(C)C[C@H](CNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1)N1CCOCC1 22611775 ZLGPONHUFMOOIU-XMMPIXPASA-N 491.698 2.829 0 40 JFAB C[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2cc3c(cc2Br)OCCO3)C1=O 23075024 ADIJIAHBGSSSOS-HXUWFJFHSA-N 460.284 2.626 0 40 JFAB CCN(CC)C1=NC(=O)[C@@H](CC(=O)Nc2cccc(C(=O)Nc3cccc(C(=O)NC)c3)c2)S1 23320580 MMYPAEICSSKXSF-LJQANCHMSA-N 481.578 2.967 0 40 JFAB COc1ccc([C@@H](CNC(=O)c2cc(C3CC3)nc3c2c(C)nn3C)N2CCOCC2)cc1OC 25998814 KBVMVEPLLISKLZ-OAQYLSRUSA-N 479.581 2.975 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3CCCN(C(=O)c4cccs4)C3)CC2)c(C)c1 32755363 WRLOXRRDDCHALI-IBGZPJMESA-N 475.636 2.750 0 40 JFAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccc(I)cc2)cc1OC 33731187 IOEJJWXJVVQEQD-NSHDSACASA-N 490.319 2.614 0 40 JFAB COc1ccc(OC)c2[nH]c(C(=O)N[C@H](C)C(=O)N3CCN(Cc4ccccc4)CC3)cc12 35686258 QZRKCVPLJHJRGJ-QGZVFWFLSA-N 450.539 2.648 0 40 JFAB O=C1CN(Cc2ccccc2F)[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1 55408687 MVKYWHJXAWHUSD-ZWKOTPCHSA-N 453.333 2.603 0 40 JFAB CCOC(=O)C1CCN([C@@H](c2cc3cc(C)cc(C)c3[nH]c2=O)c2nnnn2C[C@@H]2CCCO2)CC1 57589813 RXWPJYHAJHDHCN-REWPJTCUSA-N 494.596 2.675 0 40 JFAB CC(=O)c1ccc(N2C(=O)C[C@H](N3CCN(S(=O)(=O)c4c(C)c(C)cc(C)c4C)CC3)C2=O)cc1 102988080 YLJIUPRMSHSRAA-QHCPKHFHSA-N 497.617 2.761 0 40 JFAB CC(=O)N1c2ccc(S(=O)(=O)NC[C@@H](c3ccccc3Cl)N3CCOCC3)cc2C[C@@H]1C 106265852 VKUKISKCGBGYJS-HJPURHCSSA-N 478.014 2.989 0 40 JFAB CCc1ccc(O[C@@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ncccc3C)n2C)cc1 166333757 MCITYSVLSVMQMS-INIZCTEOSA-N 468.583 2.895 0 40 JFAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 223726635 WCDDFVCRFBQWKE-OAQYLSRUSA-N 485.606 2.863 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O 223828122 XIZCTMMHPWISKX-SFHVURJKSA-N 493.601 2.934 0 40 JFAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 224081496 NSYBWBDMNINPGU-MRXNPFEDSA-N 489.569 2.692 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 225431880 HHBUDXWPXXGLLN-MRXNPFEDSA-N 467.538 2.674 0 40 JFAB COc1ccc(-c2noc(CNS(=O)(=O)c3ccc4c(c3)CCN4C(=O)C3CC3)n2)cc1 225813564 NWPYUPKEXFFIQR-UHFFFAOYSA-N 454.508 2.523 0 40 JFAB Cc1cc2c(=O)c(-c3ccc(OCCOCC(=O)O)cc3)coc2cc1OCCOCC(=O)O 263583758 ZGBYARLPTIXHJC-UHFFFAOYSA-N 472.446 2.728 0 40 JFAB COC(=O)c1cc(NS(=O)(=O)c2ccc(O[C@@H](C)C(=O)NCC(C)C)cc2)cc(C(=O)OC)c1 408587317 BLABVSDMJYYBIW-HNNXBMFYSA-N 492.550 2.600 0 40 JFAB CCOC(=O)N1CCN(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2cc(C)ccc2OC)CC1 408593352 PZMJJVNJCQZLIG-UHFFFAOYSA-N 493.557 2.639 0 40 JFAB O=C(CN(Cc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1)NCCCN1CCOCC1 408625014 VDHWGONIOWZPDY-UHFFFAOYSA-N 483.993 2.509 0 40 JFAB Cc1cccc(CN(CC(=O)NCCCN2CCOCC2)S(=O)(=O)c2ccc(Cl)cc2)c1 408625167 XCZUNWNIKJZHSJ-UHFFFAOYSA-N 480.030 2.678 0 40 JFAB CC(=O)N1CCN(Cc2ccc(OCCn3ccnc3C)cc2)C[C@](O)(COc2ccc(F)cc2)C1 585272281 HNEZRSCCEQNTHP-HHHXNRCGSA-N 496.583 2.884 0 40 JFAB CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)Cc3cccnc3)CCO2)C1=O 643556864 ONYQDCSDZPNDCO-SANMLTNESA-N 451.567 2.876 0 40 JFAB Cc1nc(Nc2ncc(C)s2)cc([C@@H]2CCCN2C(=O)C2CCN(S(C)(=O)=O)CC2)n1 2037835051 UGXYVRQBJJJMGK-KRWDZBQOSA-N 464.617 2.629 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(CC)c4ccccc43)c(=O)n2[C@@H]1c1cccs1 833602 GMOJPYKZQMJHSJ-LFVOPCPISA-N 479.583 2.597 0 40 JFAB COc1ccccc1CN(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(-n2cnnn2)cc1 1357120 LMALYYUSJSDBQM-UHFFFAOYSA-N 479.518 2.791 0 40 JFAB Cc1cc(C(=O)COC(=O)CNC(=O)c2ccc(Br)o2)c(C)n1C[C@@H]1CCCO1 3286638 OVBBUBFNKDCBNH-AWEZNQCLSA-N 467.316 2.795 0 40 JFAB O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)NCc1ccco1 3318099 BWXQNXYAZYILBS-UHFFFAOYSA-N 454.932 2.971 0 40 JFAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)CCN2C(=O)c3ccccc3C2=O)cc1 8647974 CAKJJEMTWZBJCF-UHFFFAOYSA-N 452.463 2.812 0 40 JFAB CC(C)CCN(C(=O)[C@@H]1CC(=O)N(C)c2ccccc21)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 8753710 UCLGHMSPQUNLTD-HXUWFJFHSA-N 489.576 2.697 0 40 JFAB CCOc1cc(C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)ccc1OCC(=O)N1CCCCC1 8824003 MHYYJGBPULCMIM-UHFFFAOYSA-N 495.532 2.619 0 40 JFAB Cc1nn(CC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)c(C)c1S(=O)(=O)N1CCc2ccccc21 8883141 BFPPXMKAMBRHFB-INIZCTEOSA-N 496.589 2.900 0 40 JFAB COc1ccc(NS(=O)(=O)c2cc(-c3n[nH]c(=O)c4ccccc34)ccc2C)cc1C(N)=O 9008767 AYNFHQBGUZUZJG-UHFFFAOYSA-N 464.503 2.807 0 40 JFAB Cn1c(=O)c2c(nc3n(-c4ccc5c(c4)OCO5)c(-c4ccc(Br)cc4)cn23)n(C)c1=O 9088791 PVUJYCBWUKQORU-UHFFFAOYSA-N 494.305 2.834 0 40 JFAB O=C(NCc1ccco1)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 9341005 WWPVMALXCMHXMS-QPPBQGQZSA-N 495.601 2.724 0 40 JFAB O=C(CCNC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)N[C@@H]1CCCc2ccccc21 9410328 ZBCPELWJUVGTAL-HSZRJFAPSA-N 469.607 2.787 0 40 JFAB CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(OC)cc2)C1)C(=O)NCCC(C)C 9418941 FEWJVHRHYAGCQV-KNKQGSTJSA-N 481.659 2.789 0 40 JFAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)Cn2cnc3c(cnn3-c3ccccc3)c2=O)c1 9494138 RVJBZCWADDUTCK-NRFANRHFSA-N 459.506 2.963 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2cc(C(C)C)nc3c2cnn3C(C)C)CC1 9498111 ORCLWGCPYKQALJ-UHFFFAOYSA-N 474.587 2.887 0 40 JFAB CC(C)(C)NC(=O)CSc1nnc(NC(=O)[C@H]2CC(=O)N(c3ccc(F)cc3)C2)s1 9517959 IESKXFPQKYYINJ-NSHDSACASA-N 451.549 2.676 0 40 JFAB C[C@]12CCC(=O)N1[C@@H](C(=O)OCC(=O)/N=c1\sccn1Cc1ccccc1Cl)CS2 9547094 VOVRVDLIVWZDBU-XEFIPWMDSA-N 465.984 2.676 0 40 JFAB O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)[C@@H]1Cc2ccccc2CN1C(=O)c1ccco1 9715596 OADFRUQUWXTLQB-QFIPXVFZSA-N 495.557 2.506 0 40 JFAB COc1ccc(-n2c(SCC(=O)N3CCN(c4ncccn4)CC3)nnc2-c2ccncc2)cc1 9723351 LATJEVNOIKONBS-UHFFFAOYSA-N 488.577 2.569 0 40 JFAB CN(C[C@@H]1COc2ccccc2O1)C(=O)CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O 9789752 QBKLCOQVRBAVNR-SKCUWOTOSA-N 485.540 2.975 0 40 JFAB O=C(CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 9797647 JEXMCMBANKUKEA-RUZDIDTESA-N 496.589 2.583 0 40 JFAB COc1ccc(-n2nnc3c(N4CCN(C(=O)c5cc(Cl)ccc5OC)CC4)ncnc32)cc1 9850146 QVHUSDBZEHWKPE-UHFFFAOYSA-N 479.928 2.844 0 40 JFAB COc1ccc(CCNC(=O)CSc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1OC 10010082 HBSRTCXDOWYSEB-UHFFFAOYSA-N 464.609 2.939 0 40 JFAB COc1ccc(CNC(=O)[C@H](C)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(Cl)cc2)cc1 12472550 SGPMRLRIZQXPQE-LBPRGKRZSA-N 487.969 2.838 0 40 JFAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)Nc3cccc(F)c3)n2N)c1 12635008 NVVMMEDDBKCFOO-UHFFFAOYSA-N 478.575 2.559 0 40 JFAB CCN(CC)S(=O)(=O)c1c(C)nn(CC(=O)Nc2cc(OC)c(Cl)cc2OC)c1C 12798527 JUSYHEZDWFKWQL-UHFFFAOYSA-N 458.968 2.840 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)N(C)Cc3ccccc3)CC2)cc1C 12875229 JYYSZRXPIBQVHF-UHFFFAOYSA-N 458.580 2.906 0 40 JFAB O=C(CNS(=O)(=O)c1ccc(N2CCCC2=O)cc1)N[C@@H]1CCSc2ccc(F)cc21 12922205 FYVZUKKOCNADMC-GOSISDBHSA-N 463.556 2.584 0 40 JFAB O=C(O[C@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 12972628 RDVUSUCJTVKCJS-OSPHWJPCSA-N 493.541 2.801 0 40 JFAB COc1ccccc1NC(=O)N1CCC(NC(=O)[C@@H](Cc2ccccc2C)NC(C)=O)CC1 13084905 XWXZFEDKNIDGSX-JOCHJYFZSA-N 452.555 2.864 0 40 JFAB CCc1ccc([C@H](C(=O)NCCOC)N(C[C@@H]2CCCO2)C(=O)Cn2nnc3ccccc32)cc1 13509126 ZXGUTALSAPOHNB-SQJMNOBHSA-N 479.581 2.505 0 40 JFAB NS(=O)(=O)c1ccc(NC(=O)CSc2ccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc2)cc1 13579734 ZPUDBLVKVZXRQD-KDURUIRLSA-N 471.560 2.520 0 40 JFAB Cc1ccc2nc(COc3ccc(NC(=O)CN4C(=O)c5ccccc5C4=O)cc3)cc(=O)n2c1 15787092 NETQPECJRSETDD-UHFFFAOYSA-N 468.469 2.817 0 40 JFAB CCOc1ccc(Oc2ccc(Cl)cc2NC(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)cc1 16001735 FCQMYUAROLKPMT-UHFFFAOYSA-N 483.912 2.917 0 40 JFAB C[C@H]1CCc2c(sc(NC(=O)COc3ccccc3)c2C(=O)N[C@H]2CCS(=O)(=O)C2)C1 16741895 LQJMDJMLVBCXSU-GJZGRUSLSA-N 462.593 2.807 0 40 JFAB O=C(Cc1cccc2ccccc12)N1CCN(S(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)CC1 17201158 DPQBPRQWTJUJCA-UHFFFAOYSA-N 489.597 2.751 0 40 JFAB CCN1CCN(C(=O)c2cc(-c3ccc(F)cc3)nc3c2c(C)nn3[C@H]2CCS(=O)(=O)C2)CC1 17288391 MUHYRCRJJKRBGD-IBGZPJMESA-N 485.585 2.683 0 40 JFAB COc1ccc(N(CC(=O)NCc2ccncc2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 20235841 RMCKFUBPSJRHBE-UHFFFAOYSA-N 455.536 2.919 0 40 JFAB CCOC(=O)C1=C(CS(=O)(=O)c2ccc(C)cc2)NC(=O)N[C@@H]1c1ccc(F)c(F)c1 20328464 JJQXUEVRMQOCIC-LJQANCHMSA-N 450.463 2.918 0 40 JFAB CCOC(=O)C1=C(CN(C)Cc2c(C)nn(CC)c2C)NC(=O)N[C@H]1c1ccc(OC)c(COC)c1 22820727 CQTGBHVRIDTUPF-DEOSSOPVSA-N 499.612 2.978 0 40 JFAB COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)c1ccccc1SCC(=O)NC1CC1 25778997 XRISIUKAAZRPJE-UHFFFAOYSA-N 478.548 2.631 0 40 JFAB Cc1cc(O[C@@H](C)C(=O)O[C@H](CN2CCN(C)CC2)CN2C(=O)c3ccccc3C2=O)ccc1Cl 28293250 MKQQFVMCLBJMNI-AZUAARDMSA-N 499.995 2.871 0 40 JFAB COCCCN(C(=O)c1cc2ccc(F)cc2nc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 32856087 SIMFGUDHEQOBOW-UHFFFAOYSA-N 491.523 2.846 0 40 JFAB Cc1cc(NC(=O)CN2CCN(C(=O)CCc3c(C)nc4c5ccccc5nn4c3C)CC2)no1 34868496 CVHJHPHHVIPZNO-UHFFFAOYSA-N 475.553 2.511 0 40 JFAB O=C(CN1CCN(C(=O)c2cccc(S(=O)(=O)Nc3ccc(Cl)cc3)c2)CC1)N1CCCC1 35336408 HMAZMPXFLFBNRU-UHFFFAOYSA-N 491.013 2.521 0 40 JFAB COc1ccc(C2=CCN(S(=O)(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)cc1 36395893 OUIMSUSHLMJUSW-UHFFFAOYSA-N 462.593 2.958 0 40 JFAB COc1ccc(CNC(=O)C2CCN(S(=O)(=O)CCCc3ccccc3)CC2)cc1OC 44850438 WARGMLVMIXGQRK-UHFFFAOYSA-N 460.596 2.995 0 40 JFAB COCCNC(=O)Cn1cnc2sc(-c3nc(-c4ccccc4Cl)no3)c(C)c2c1=O 49001702 CEPHNQRTDREFFZ-UHFFFAOYSA-N 459.915 2.899 0 40 JFAB COc1ccc(OC)c(S(=O)(=O)N2CCN(Cc3cn4cc(Br)ccc4n3)CC2)c1 62630640 KOTGAKOENQLJSS-UHFFFAOYSA-N 495.399 2.621 0 40 JFAB Cn1c(SCC(=O)NCc2ccc3c(c2)OCCCO3)nnc1-c1ccc2c(c1)OCCO2 64987115 ALVSOQAYADJZIA-UHFFFAOYSA-N 468.535 2.823 0 40 JFAB COC(=O)c1ccccc1NC(=O)Cn1c(=O)n(CCc2cccs2)c(=O)c2sccc21 67218670 VTIBKMIAJGOTHT-UHFFFAOYSA-N 469.544 2.954 0 40 JFAB CS(=O)(=O)c1ccc(-n2nnnc2COC(=O)[C@H]2CCCN(c3nc4ccccc4s3)C2)cc1 95954556 CSMFOPVYIFFUIF-HNNXBMFYSA-N 498.590 2.635 0 40 JFAB Cc1cc(C)cc(NS(=O)(=O)c2ccc(OCC(=O)NCCSc3ncn[nH]3)cc2)c1 222694011 SRGNIXPEYOJUNN-UHFFFAOYSA-N 461.569 2.510 0 40 JFAB C[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 223108478 BILPJSYVBKTGQO-GOSISDBHSA-N 477.602 2.966 0 40 JFAB Cc1ccccc1N(CCCC(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1)S(C)(=O)=O 223883060 AODXAEJHYIRVQC-KRWDZBQOSA-N 452.598 2.822 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 223982351 FLPSKVXGKOTPSZ-QGZVFWFLSA-N 496.029 2.976 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 224529059 ZIHGMCNTRRVWKW-QFIPXVFZSA-N 489.638 2.967 0 40 JFAB CS(=O)(=O)N(CC(=O)NCc1ccc(CN2CCOCC2)cc1)c1ccc(C(F)(F)F)cc1 224577248 OSDIRJPEBMYTHD-UHFFFAOYSA-N 485.528 2.620 0 40 JFAB CCn1c(=O)sc2cc(S(=O)(=O)Nc3cc(S(=O)(=O)NC(C)C)ccc3OC)ccc21 225694188 GGRGNFSDVFJARG-UHFFFAOYSA-N 485.609 2.579 0 40 JFAB COC(=O)[C@@H]1CN(C(=O)Cn2ccc(=O)c3cc(Br)ccc32)c2ccccc2O1 225919203 AYVIDAFKYDFTAF-IBGZPJMESA-N 457.280 2.731 0 40 JFAB Cc1ccc2nccc(N3CCC[C@@](O)(CN(C)C(=O)c4cccc(OCCCN)c4)C3)c2n1 257297977 RJPDFNNKMLECFI-AREMUKBSSA-N 463.582 2.769 0 40 JFAB CC(C)(NC(=O)Cc1cccc(F)c1)C(=O)N1CCOC[C@@H](Cc2ccc3nccn3c2)C1 257334662 YGWNGNVHMUJQCG-FQEVSTJZSA-N 452.530 2.628 0 40 JFAB Cc1cccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3cccc(C(F)(F)F)c3)CC2=O)c1 408651282 DBDWSKWDHCNYJZ-OAHLLOKOSA-N 463.412 2.689 0 40 JFAB CCS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 408701603 AXJAOPCOOMKAKT-UHFFFAOYSA-N 466.566 2.958 0 40 JFAB O=C(COCC(=O)N1CCO[C@H](c2ccc(F)c(F)c2)C1)N1CCO[C@H](c2ccc(F)c(F)c2)C1 517938880 CKABDRCWXALJSR-VXKWHMMOSA-N 496.457 2.760 0 40 JFAB COc1ccc(CN2C[C@]3(CCN(C(=O)CC4(O)CCC4)C3)Oc3ccccc3S2(=O)=O)cc1 585091862 STJBVYHQGSJKHI-RUZDIDTESA-N 486.590 2.555 0 40 JFAB CC(=O)N1CCCN(Cc2ccccn2)CCCN(C(=O)Cc2nonc2C)Cc2ccccc21 643581202 CXNQCYIUGLFTHI-UHFFFAOYSA-N 476.581 2.993 0 40 JFAB CCOC(=O)c1cccc(NC(=O)CSc2nnc(Cn3nnc4ccccc43)n2C)c1 919769 KSXUPKIPSVFCBW-UHFFFAOYSA-N 451.512 2.516 0 40 JFAB COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)ccc1O 1015735 NCIOHYKAPCRJBF-XSFVSMFZSA-N 453.520 2.786 0 40 JFAB O=S(=O)(NC1CC1)c1ccc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 1325740 PABCEVMNPCZUJK-UHFFFAOYSA-N 489.541 2.657 0 40 JFAB CN(C)S(=O)(=O)c1cccc(C(=O)Nc2ccccc2C(=O)NCc2ccc3c(c2)OCO3)c1 3332435 SZZZDUZZNPQYIX-UHFFFAOYSA-N 481.530 2.848 0 40 JFAB O=C(CSc1nnc(C2CC2)n1-c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1 3390496 REUDCBCFWBACQJ-UHFFFAOYSA-N 483.619 2.770 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(I)cc1 3560186 CQINLUOZSDBRQT-UHFFFAOYSA-N 486.331 2.873 0 40 JFAB CC(C)CCNC(=O)[C@@H](C)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(F)c(Cl)c1 6134052 WIFQPQQUCYTOJO-SNVBAGLBSA-N 455.943 2.814 0 40 JFAB COCCCNC(=S)N(Cc1cccnc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 6136165 MZNUEUGNACDOHJ-UHFFFAOYSA-N 454.552 2.608 0 40 JFAB CC(C)CCNC(=O)[C@H](c1ccco1)N(Cc1ccccc1)C(=O)c1snc(C(N)=O)c1N 6551193 HBFQSGORPBXZLC-IBGZPJMESA-N 469.567 2.963 0 40 JFAB COc1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccccc3)C(=O)N2NC(=O)c2ccncc2)cc1 8691567 HUCCTFODWZYTSO-FQEVSTJZSA-N 459.462 2.601 0 40 JFAB COc1ccc(/C=C/C(=O)N[C@H](C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)C(C)C)cc1 8825065 QBWOKDBLJKYVJA-VMMLISQSSA-N 454.479 2.760 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)C2CCN(C(=O)c3ccco3)CC2)c1 9095576 RRPJKFOUNGJFBJ-UHFFFAOYSA-N 463.556 2.810 0 40 JFAB CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)c1cc(-c2cccs2)nc2ccccc12 9170998 MMGJNKVIBFPZJD-OAHLLOKOSA-N 457.577 2.729 0 40 JFAB CC(C)n1ncc2cc(NC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3N3CCCC3)cnc21 9208575 CUGXWZLSVRPNHQ-UHFFFAOYSA-N 498.609 2.886 0 40 JFAB Cn1c(=O)c2c(SCC(=O)Nc3nc4ccccc4s3)nc(CC(C)(C)C)nc2n(C)c1=O 9382357 VSBTZMUXMWQEJH-UHFFFAOYSA-N 484.607 2.956 0 40 JFAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3cccc(Cl)c3)CC2)N[C@H]1c1ccccc1OC 9422813 RXKKMOWJCICBBT-SFTDATJTSA-N 470.957 2.877 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)CCc1c[nH]c2ccccc12 9630582 QDZWIPNALRBECV-UHFFFAOYSA-N 485.562 2.612 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)CSc2nnnn2-c2ccccc2)c1 9631766 UFLADSIGDXTHIB-UHFFFAOYSA-N 460.585 2.732 0 40 JFAB Cc1cc2oc(=O)cc(COC(=O)[C@@H](NS(=O)(=O)c3ccc(F)cc3)[C@H](C)O)c2cc1Cl 9724210 RCCARZJYTPBTFD-YUNKPMOVSA-N 483.901 2.665 0 40 JFAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CN1C(=O)N[C@@](C)(C2CC2)C1=O 9779136 JBNAWNSCCVDSNH-DEOSSOPVSA-N 466.494 2.615 0 40 JFAB CCOc1ccc(-c2ccc(=O)n(CCNC(=O)c3cc(OC)c(OC)c(OC)c3)n2)cc1 9844276 STAUIDNIABLWGY-UHFFFAOYSA-N 453.495 2.765 0 40 JFAB Cc1cccc(-n2nnnc2SCC(=O)N(Cc2cccs2)[C@@H]2CCS(=O)(=O)C2)c1C 9949106 COYMOIQTVCYCBH-MRXNPFEDSA-N 477.637 2.649 0 40 JFAB O=C(Nc1cc2c(=O)[nH]cnc2cc1F)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 11051411 MITCTUYIRGLCCV-UHFFFAOYSA-N 464.906 2.755 0 40 JFAB Cc1ccc(NC(=O)C[S@](=O)CC(=O)N(CC(=O)NC2CCCC2)c2ccc(F)cc2)cc1 12472976 CHKKEHSGAQOXAH-MGBGTMOVSA-N 473.570 2.913 0 40 JFAB NC(=O)c1ccc(NC(=O)COC(=O)/C=C/c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1 12539821 IJZOVNGRFISDOZ-VGOFMYFVSA-N 485.562 2.545 0 40 JFAB COc1cc(CCC2CCN(c3ccc(S(=O)(=O)N4CCN(C)CC4)cn3)CC2)cc(OC)c1 12696745 PTEPMOFOIQZDDB-UHFFFAOYSA-N 488.654 2.884 0 40 JFAB CCCNS(=O)(=O)c1cccc(C(=O)OCc2cc(=O)n3c4c(sc3n2)CCCC4)c1 12787905 IXFSGLCCZYRYOI-UHFFFAOYSA-N 461.565 2.680 0 40 JFAB COCCn1cc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)ccc1=O 12852516 DLOQKGNZWZDHII-UHFFFAOYSA-N 489.981 2.978 0 40 JFAB O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)NC1CCCCCC1 12933594 XMQRNWAAPYQLPC-UHFFFAOYSA-N 458.422 2.594 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)O[C@H](C)C(=O)N[C@@H]3CCCC[C@@H]3C)c2)C[C@@H](C)O1 12934039 KDJUOWMZZHQAEX-JDNULILRSA-N 466.600 2.725 0 40 JFAB O=C(c1cccnc1N1CCCC1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 12981050 AJZHNWJUQKWYRU-UHFFFAOYSA-N 450.564 2.982 0 40 JFAB CCCCn1c(N)c(N(CCC(C)C)C(=O)c2cc(OC)c(OC)c(OC)c2)c(=O)[nH]c1=O 13041220 SDWZQVVSAUMIOT-UHFFFAOYSA-N 462.547 2.638 0 40 JFAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)cc1 13633407 QOQJUOIUGDJMKA-UHFFFAOYSA-N 480.539 2.538 0 40 JFAB COC(=O)C1CCN(C(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccccc2)CC1 13671732 PFQATPZENWWTLW-UHFFFAOYSA-N 480.970 2.956 0 40 JFAB COc1ccc(S(=O)(=O)N(CC(=O)NC[C@@H]2CCCO2)c2ccc(Cl)cc2)cc1OC 14154650 CLIROLMYJYDIBQ-KRWDZBQOSA-N 468.959 2.848 0 40 JFAB CCn1nc(C(=O)N2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)c2ccccc2c1=O 15690025 PBWWYKHNJWSCKZ-UHFFFAOYSA-N 482.606 2.861 0 40 JFAB Cc1cc(S(=O)(=O)N2CCOC23CCN(C(=O)Cc2ccc(F)cc2)CC3)ccc1F 15780611 QUHYUURLQRZSQN-UHFFFAOYSA-N 450.507 2.856 0 40 JFAB COc1ccc(N(CC(=O)Nc2ccc(C(N)=O)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC 16309802 SVMLWUDDDVHDHJ-UHFFFAOYSA-N 483.546 2.945 0 40 JFAB Cc1nn2c(=O)/c(=C/c3cn(-c4ccccc4)nc3-c3ccc4c(c3)C[C@H](C)O4)sc2nc1=O 16733753 DBCSMIFKCBCXMQ-HKMXWPIPSA-N 469.526 2.543 0 40 JFAB O=C([C@H]1CN(C(=O)c2ccccc2I)c2ccccc2O1)N1CCOCC1 16964640 ROIJDDKEWRMRNQ-GOSISDBHSA-N 478.286 2.558 0 40 JFAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)CCn2nc(O)c3ccccc3c2=O)cc1 18699657 LIHNLSMMCOZTQF-UHFFFAOYSA-N 492.557 2.952 0 40 JFAB COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(F)c(C(F)(F)F)c2)cc1 20021179 JSHYPBAAWWKJSD-UHFFFAOYSA-N 450.410 2.787 0 40 JFAB COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCN2CCOCC2)c(OC)c1 21728447 AZDGMWRLSPCEQP-UHFFFAOYSA-N 498.605 2.867 0 40 JFAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)CSc2nnc(C3CC3)n2CCC(N)=O)c1 22407501 XACWTGLZIOWNBT-KRWDZBQOSA-N 459.572 2.504 0 40 JFAB CC(C)(C)NC(=O)CN1CCN(CC(=O)N2c3ccccc3OC[C@@H]2c2ccccc2)CC1 23247678 ZRBMQFUKTDHZJD-JOCHJYFZSA-N 450.583 2.686 0 40 JFAB O=C(N[C@@H](c1ccc2c(c1)CCCC2)c1cccs1)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 24277545 SUXKDPJTNKYENN-CVDCTZTESA-N 485.631 2.998 0 40 JFAB CCOC(=O)[C@@H]1CCCN(C(=O)C2CCN(S(=O)(=O)c3cccc(OC(F)(F)F)c3)CC2)C1 24602476 HTVKXHZMWSHUJR-MRXNPFEDSA-N 492.516 2.788 0 40 JFAB Cn1c(=O)n(C)c2cc(NC(=O)[C@H]3CN(S(=O)(=O)Cc4ccccc4)c4ccccc4O3)ccc21 26113346 ZHQIEDVIGJZAQK-HSZRJFAPSA-N 492.557 2.613 0 40 JFAB COc1cccc(C(=O)N2CCN(C(=O)C3CCN(C(=O)Nc4ccccc4)CC3)CC2)c1 29111021 AKJJIPUNQJMILG-UHFFFAOYSA-N 450.539 2.924 0 40 JFAB O=C(CC[C@@H]1N=C(O)N(Cc2ccc3c(c2)OCO3)C1=O)NC1CCN(Cc2ccccc2)CC1 32069877 QQCZQYWQUKJKPO-NRFANRHFSA-N 478.549 2.601 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1nn(C)/c(=N\Cc2ccccc2)s1 32636354 KNNLICIPXPZVBL-LSDHQDQOSA-N 491.664 2.872 0 40 JFAB O=C(c1ccccc1S(=O)(=O)N1CCOCC1)N1CC=C(c2c[nH]c3ncccc23)CC1 32936106 WSUNBIPWATXLEX-UHFFFAOYSA-N 452.536 2.513 0 40 JFAB NC(=O)Cn1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c2ccccc21 33588049 BAUBRINLCHMSIM-NVMNQCDNSA-N 452.467 2.941 0 40 JFAB O=C(COc1coc(CN2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1=O)NC1CC1 36359870 YGUHOUGCTMNDHZ-UHFFFAOYSA-N 452.338 2.926 0 40 JFAB O=C(NCC(=O)N1CCN(Cc2ccccc2)CC1)[C@@H]1c2ccccc2C(=O)N1Cc1ccccc1 48310867 PEJBWNXTRABNDE-MHZLTWQESA-N 482.584 2.844 0 40 JFAB CC(=O)CCc1ccc(OC[C@@H](O)Cn2c(C[C@@H]3CCS(=O)(=O)C3)nc3ccccc32)cc1 58614385 NIOUILQAVDCFQO-SFTDATJTSA-N 470.591 2.975 0 40 JFAB Cc1nc(NC(=O)Cn2nc(N3CCN(c4cccc(Cl)c4)CC3)ccc2=O)sc1C 61719711 NHSAGZAIOAGVAY-UHFFFAOYSA-N 458.975 2.935 0 40 JFAB O=C(c1ccc(Br)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 89781044 IWFNBZRUEZOBHL-UHFFFAOYSA-N 481.368 2.757 0 40 JFAB COC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)c2)cc1 101966124 RBGYFOPMODYOLV-QDGJQWLKSA-N 476.485 2.804 0 40 JFAB COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3[C@H]3C=CC=NN32)cc1OC 103513410 KQHPQMMPALRFHS-RZXSNQJFSA-N 465.893 2.954 0 40 JFAB CC(C)(C)N1C(=O)[C@H]2[C@@H]([C@H](O)c3ccc(Cl)cc3)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 103517051 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COc1ccc(OC)c(N([C@@H](C)C(=O)NCCOc2cccc(C)c2C)S(C)(=O)=O)c1 223953658 GDTKYDXEDCSWRW-KRWDZBQOSA-N 450.557 2.670 0 40 JFAB CS(=O)(=O)N(CCCC(=O)NCc1nc(-c2cccs2)no1)c1ccc(F)c(F)c1 224267227 ZACHOTRRGOLFKL-UHFFFAOYSA-N 456.496 2.939 0 40 JFAB CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 224965491 GVQCPNSEZNMHDW-XPWALMASSA-N 467.610 2.950 0 40 JFAB CCn1c(=O)sc2cc(NC(=O)CN(c3cc(C)ccc3C)S(=O)(=O)N(C)C)ccc21 225099715 XFKBSBIHRNYIFB-UHFFFAOYSA-N 462.597 2.951 0 40 JFAB CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 225263541 PJTJGRHWWWDPNZ-QFIPXVFZSA-N 493.601 2.934 0 40 JFAB CN(C)C(=O)c1ccc(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)cc1 225673705 OYRHWMJZYZFFPE-UHFFFAOYSA-N 465.944 2.946 0 40 JFAB C[C@@H]1CCCC[C@H]1n1c(SCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)nnc1-c1cccnc1 245228297 OJVIPSHJPBMIRS-BPQIPLTHSA-N 463.629 2.829 0 40 JFAB CCc1nccn1CC(=O)N1CCC[C@@](COc2ccc(F)cc2)(CC(=O)N2CCOCC2)C1 257223058 DVSXTORVPCCMMP-RUZDIDTESA-N 472.561 2.521 0 40 JFAB O=C(NC[C@@H]1COc2ccccc2O1)[C@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 260910374 YEAXUXXQFUGCSQ-UZUQRXQVSA-N 466.515 2.599 0 40 JFAB CCOc1ccccc1NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl 408608770 SFUHLOIWICMXIL-UHFFFAOYSA-N 454.932 2.777 0 40 JFAB COC(=O)c1cc(NC(=O)[C@@H](C)N2c3cccc4cccc(c34)S2(=O)=O)cc(C(=O)OC)c1 408620520 PANMPANBYDDDTN-CYBMUJFWSA-N 468.487 2.949 0 40 JFAB O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)NC[C@H]1CCCO1 408988865 RVEFQBAQLZBSQF-LJQANCHMSA-N 481.412 2.978 0 40 JFAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)cc(OC)c1O 409213194 RLHHLPMQJYYXSL-DEDYPNTBSA-N 499.545 2.921 0 40 JFAB CN1CC2(CCN(C(=O)c3ccc4[nH]ccc4c3)CC2)C[C@@H](O)[C@@H](O)Cc2ccccc2OCC1=O 643574082 ATLOPKWBMLZFTH-BJKOFHAPSA-N 491.588 2.596 0 40 JFAB CC(=O)N1CCCCCCCN(C2CCOCC2)Cc2cc(C(=O)N3CCNC(=O)C3)ccc21 643575343 HZLIFZBWDFCJFZ-UHFFFAOYSA-N 470.614 2.557 0 40 JFAB CCCn1c(SCC(=O)Nc2ccccc2N2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C 928661 NNILYJTZTWGWRW-UHFFFAOYSA-N 470.599 2.565 0 40 JFAB O=c1cc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c(-c2ccccc2)n[nH]1 1406772 XDHOUZWMEHWOKE-UHFFFAOYSA-N 475.368 2.710 0 40 JFAB Cc1c(-c2ccccc2)oc2c(C(=O)OCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)cccc2c1=O 3377534 HRCKNLABSOCSBL-QGZVFWFLSA-N 469.515 2.571 0 40 JFAB COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCC2)c2ccco2)cc1 6973730 NFUPYPDUPZTSAM-LJQANCHMSA-N 483.550 2.873 0 40 JFAB COc1cc([C@H](c2nnnn2C(C)(C)C)N2CCN(c3ccccn3)CC2)cc(OC)c1OC 8711817 DSUNBHMMPNBHEX-OAQYLSRUSA-N 467.574 2.761 0 40 JFAB CN(Cc1ccccc1)c1nc2c(c(=O)[nH]c(=O)n2C)n1CCSc1nc2ccccc2o1 9111009 VEVFMSJDNYVCGX-UHFFFAOYSA-N 462.535 2.993 0 40 JFAB CC1CCN(S(=O)(=O)c2ccc(N3C[C@H](C(=O)NCc4ccc5c(c4)OCO5)CC3=O)cc2)CC1 9197292 YWJBXRZMNQDWJO-LJQANCHMSA-N 499.589 2.505 0 40 JFAB COc1ccc(OC)c2c1CN(c1cnn(-c3nc4ccccc4[nH]3)c(=O)c1Cl)C[C@@H]2O 9199755 FGLDHSQYWLOCHY-INIZCTEOSA-N 453.886 2.833 0 40 JFAB CCc1nnc(NC(=O)CSc2nnc(CC(=O)Nc3ccccc3Cl)n2C)s1 9263980 DIWSFHGEDHSJAD-UHFFFAOYSA-N 451.965 2.794 0 40 JFAB CCCNC(=O)[C@H]1CN(CC(=O)Nc2cc(Cl)ccc2-n2cncn2)c2ccccc2O1 9670258 OJBYGTBBMPBOIR-HXUWFJFHSA-N 454.918 2.653 0 40 JFAB CCc1ccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]32)cc1 9674814 LIIFZHXQRFJENU-MSOLQXFVSA-N 456.300 2.943 0 40 JFAB CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@H](C)Sc2nnc(-c3ccco3)n2N)ccc1C 9789068 IPQOFOUFKKLPTG-AWEZNQCLSA-N 478.600 2.710 0 40 JFAB CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1ccc(I)cc1 10542645 HNRKRNZAPJMZSR-UHFFFAOYSA-N 456.305 2.744 0 40 JFAB CCOc1ccc(NC(=O)CSc2ncnc3c2cnn3C)cc1S(=O)(=O)N1CCCCC1 11684968 QYJMJMDXNJCRHS-UHFFFAOYSA-N 490.611 2.667 0 40 JFAB CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)Nc2ccc(Br)cc2F)c1 12608647 XRYXQBGABWUZIY-UHFFFAOYSA-N 486.363 2.927 0 40 JFAB COc1ccc(NC(=O)COc2ncnc3c(Cl)cc(Cl)cc23)cc1S(N)(=O)=O 12631875 JIKLLXZCWJHVBF-UHFFFAOYSA-N 457.295 2.610 0 40 JFAB COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1 13001502 AJAUPASMOWRKML-QHCPKHFHSA-N 488.606 2.790 0 40 JFAB C[C@H](NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)O 13591168 AXJVLUWRSBHWBD-HKUYNNGSSA-N 473.570 2.536 0 40 JFAB Cc1cccc(N2CCN(C(=O)c3ccc(N4C(=O)[C@@H](C)CS4(=O)=O)cc3Cl)CC2)c1 15858362 XMNXVQMGABBCBQ-INIZCTEOSA-N 461.971 2.923 0 40 JFAB CN(CC(=O)N1CCN(C/C=C/c2ccccc2)CC1)S(=O)(=O)c1ccc(Br)cc1 16187592 TYJVCQGVWUBHSL-VMPITWQZSA-N 492.439 2.927 0 40 JFAB Cc1cccc(NC(=O)Cn2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)c3ncccc32)c1C 17135669 DOMYUCLSRRHZQZ-UHFFFAOYSA-N 458.474 2.591 0 40 JFAB COc1ccc2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCc4ccccc4C3)c(=O)[nH]c2c1 19940455 VKLWKOGMBGLIPL-URXFXBBRSA-N 472.549 2.850 0 40 JFAB O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cnc2sc3c(n2c1=O)CCCC3 20033543 DKJXVIURWTTXDF-UHFFFAOYSA-N 486.619 2.739 0 40 JFAB C[C@@H]1CCC=C2C[C@H]3OC(=O)[C@H](CN4CCN(Cc5ccc6c(c5)OCO6)CC4)[C@H]3[C@@H](O)[C@@]21C 20411172 OSFUKEIVCIPOJC-CGXZNYDMSA-N 468.594 2.818 0 40 JFAB biogenic CCCCN1C(=O)[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C1=O 20566568 CKRIEFAYLRVQTK-UAKAABGRSA-N 453.926 2.809 0 40 JFAB O=C(CN1CCN([C@H](C(=O)O)c2c(-c3ccccc3)[nH]c3ccccc23)CC1)NC[C@H]1CCCO1 20730667 LVQGZOVBNTVDFH-IBVKSMDESA-N 476.577 2.873 0 40 JFAB COCc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)cc1 23141885 NNWVPAWZYBADGE-UHFFFAOYSA-N 458.458 2.878 0 40 JFAB O=C(CCc1ccc(S(=O)(=O)N2CCCC2)cc1)NC[C@@H](c1ccc(F)cc1)N1CCOCC1 23562035 MFMQFAWBOWSWMM-DEOSSOPVSA-N 489.613 2.733 0 40 JFAB Cc1cc(C)cc(-n2ccnc2SCC(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)c1 23865436 QLLMRNUMCZZWMG-UHFFFAOYSA-N 494.646 2.995 0 40 JFAB CCS(=O)(=O)N1C[C@H](C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)Oc2ccccc21 26112683 SDFGLMDQFJAZAU-OAQYLSRUSA-N 463.987 2.914 0 40 JFAB COc1cccc(NC(=O)CN(C)C(=O)COC(=O)C(O)(c2ccccc2)c2ccccc2)c1 27124318 RWYWHERHHYVRJO-UHFFFAOYSA-N 462.502 2.571 0 40 JFAB O=C(CCn1nnc2ccccc2c1=O)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2 27451025 OKCQIDFKNRVWQT-UHFFFAOYSA-N 457.446 2.801 0 40 JFAB COc1ccc(CN(C(=O)[C@@H]2CC(=O)N(c3ccccc3Cl)C2)[C@@H]2CCS(=O)(=O)C2)cc1 39975788 JOTVZCFCHRXXOM-QZTJIDSGSA-N 476.982 2.917 0 40 JFAB COC(=O)c1ccc2c(=O)n(-c3ccc4c(c3)OCO4)c(N3CCN(c4ccccn4)CC3)nc2c1 49006457 IOSRRDXBSFHNIT-UHFFFAOYSA-N 485.500 2.623 0 40 JFAB C[C@H]1CCCCN1S(=O)(=O)c1cccc(C(=O)OCCCn2c(=O)[nH]c3ccccc3c2=O)c1 65567181 ZBZJUPNHNXZKLR-KRWDZBQOSA-N 485.562 2.500 0 40 JFAB O=C(Cc1ccc(F)cc1)N1CCN(C(=O)c2nnn3c2CO[C@H](c2ccc(Cl)cc2)C3)CC1 97151855 WLZAEDCFCATCFT-NRFANRHFSA-N 483.931 2.869 0 40 JFAB CC(C)[C@@H](NS(=O)(=O)c1cccs1)C(=O)NCCN1C(=O)S/C(=C/c2ccccc2)C1=O 97985856 GVIXEJAHTAAYER-IYICPGQYSA-N 493.632 2.904 0 40 JFAB CC(=O)c1cc(NC(=O)CSC(=S)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc2c1OCO2 113480689 LDAMYPAOQXIIIH-GJZGRUSLSA-N 485.587 2.856 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O 222392348 WJRGIXUOWDPLEQ-IBGZPJMESA-N 475.611 2.713 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 223174064 SLKRBHPYAJPLRY-IBGZPJMESA-N 469.966 2.799 0 40 JFAB COc1cccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H]6C=C[C@H](C6)[C@H]5C4=O)c3)CC2=O)c1 226405568 DRWCAAVPLFQKNF-PHJRYONYSA-N 472.497 2.965 0 40 JFAB O=C(c1cccc(Oc2ncccn2)c1)N1CC[C@@](O)(CN2CCN(c3ccccc3)CC2)C1 257256683 KMLZIQAVFMUKPL-AREMUKBSSA-N 459.550 2.668 0 40 JFAB CNc1cc(N2CCC[C@@](O)(CNCc3ccc(OCCn4nc(C)cc4C)cc3)C2)ncn1 257312842 UPUCEHUAWRIMSO-RUZDIDTESA-N 465.602 2.532 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCOc3ccc(Cl)cc3)C2)cc1 260841691 BNPFADQCWJWGJQ-INIZCTEOSA-N 452.960 2.945 0 40 JFAB CCOC(=O)C1CCN(C(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3OC)CC2)CC1 408592826 OUCPKZGNXMDQKI-UHFFFAOYSA-N 472.991 2.551 0 40 JFAB Cc1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)cc3C)CC2=O)cc1 408650092 AMZVXBKBQTXJBM-MRXNPFEDSA-N 488.338 2.741 0 40 JFAB O=C(CSc1nc(=Nc2ccccc2)nc(N2CCOCC2)[nH]1)Nc1ccc(F)cc1F 409392275 QVTSOQQPCQSRMS-UHFFFAOYSA-N 458.494 2.883 0 40 JFAB CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1C(=O)NC[C@@H]1CCC[C@@H](CCOc3ccccc3C(=O)N2)O1 514287534 JBNFENOHNZSKSV-JPLJXNOCSA-N 473.570 2.631 0 40 JFAB CC(C)CC(=O)N1CCCN(C(=O)c2nn(C)c(=O)c3ccccc23)CCNCc2ccccc21 643557146 JVVHJCPZYZSJBF-UHFFFAOYSA-N 475.593 2.948 0 40 JFAB Cc1noc(C)c1CCC(=O)N1CCCCNC(=O)c2cc(Cl)ccc2OC[C@H](C)NC(=O)C1 643558244 BAZDFFOLCRGCCL-HNNXBMFYSA-N 490.988 2.813 0 40 JFAB CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(C=O)CC4)cn3)nc2n(C2CCCC2)c1=O 958537976 KVICSWHDXLNVAO-UHFFFAOYSA-N 475.553 2.835 0 40 JFAB O=C(CN1CCC[C@]2(CC=CCOc3ccccc3C(=O)NCCNC2=O)C1)Nc1cccc(F)c1 2037879353 QPWGEZJHSVXYRV-HHHXNRCGSA-N 494.567 2.731 0 40 JFAB CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)N[C@H]1CCCC[C@H]1C 686700 ZKLBJECNZTULTH-APWZRJJASA-N 459.616 2.953 0 40 JFAB Nc1nc(N)nc(CNc2c(Br)cc(Br)cc2Br)n1 1607505 BCCWUZMBQDRYHG-UHFFFAOYSA-N 452.936 2.936 0 40 JFAB CCOC(=O)C1=C(CS(=O)(=O)c2ccc(C)c(C)c2)NC(=O)N[C@H]1c1ccccc1OC 2687896 UXNDQEWCVPILNI-NRFANRHFSA-N 458.536 2.957 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2c(Cl)ccc(C)c2Cl)cc1 3295648 BMGKVBIKHCRFOR-UHFFFAOYSA-N 488.349 2.720 0 40 JFAB O=C(CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)Nc1ccc(I)cc1 3341203 PAWGHDPFEMFESD-IBGZPJMESA-N 461.259 2.623 0 40 JFAB COC(=O)c1ccc(CNC(=O)CN(CCC(C)C)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 3426973 DFHQFMLGRYOTNK-UHFFFAOYSA-N 490.578 2.598 0 40 JFAB COc1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NC(=S)Nc4ccc(N(C)C)cc4)CO[C@H]23)cc1 3841939 UCOHENOSNKQIIL-DOIPELPJSA-N 472.567 2.831 0 40 JFAB biogenic,in-vitro Cc1cc(NC(=O)[C@@H]2[C@@H]3C(=O)N(CCC(C)C)[C@H](C(=O)NCc4ccccc4)[C@@]34C=C[C@]2(C)O4)no1 4354199 KTRDUBAGADPKCC-YPETUVQESA-N 492.576 2.825 0 40 JFAB CC(C)(C)NC(=O)CN(C(=O)C[S@@](=O)CC(=O)Nc1ccc(F)cc1)c1ccccc1F 6074360 KRLNGTYVPHDSEU-JGCGQSQUSA-N 465.522 2.600 0 40 JFAB COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCCC(C)C)c2ccco2)cc1 6134292 XCCBIEJTZJEKHA-LJQANCHMSA-N 485.566 2.976 0 40 JFAB CCCC[C@@H](C(=O)NC(C)(C)C)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(OC)c(OC)c1 6481302 RNRDKDUTHZBSKB-AWEZNQCLSA-N 491.614 2.962 0 40 JFAB O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2)C1)c1ccc(OC(=O)c2ccccc2)cc1 8927404 LXTKAODDRMXGDF-OAQYLSRUSA-N 486.480 2.825 0 40 JFAB Cn1c(=O)c2sccc2n2c(CCCC(=O)N3CCN(c4cccc(Cl)c4)CC3)nnc12 9118923 KPHBQSLHSMRMFK-UHFFFAOYSA-N 470.986 2.968 0 40 JFAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc4c(c3)n(C)c(=O)n4C)C2=O)cc1 9233149 WUXYZEMRMDHCKT-XDHOZWIPSA-N 466.519 2.951 0 40 JFAB O=C(NCc1ccc(C(=O)N2CCCCC2)cc1)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 9579263 GUFAAHLTLSZQJH-FQEVSTJZSA-N 463.534 2.753 0 40 JFAB C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3ccccc3N3CCOCC3)c2)C[C@@H](C)O1 9588917 ZSNADLOQZROGRJ-QZTJIDSGSA-N 459.568 2.573 0 40 JFAB Cc1cc(C(=O)COC(=O)Cn2c(C)csc2=O)c(C)n1C[C@H]1COc2ccccc2O1 9635095 VYNMYHAHLSUEDR-KRWDZBQOSA-N 456.520 2.903 0 40 JFAB CSCC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O[C@@H](C)C(=O)Nc1ccc(Cl)cn1 9958276 AOMRCLJDMLOZGB-BBRMVZONSA-N 471.988 2.705 0 40 JFAB Cc1nnc(SCC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)n1C1CCCCC1 10014684 ZOHXUNRAIWFVOT-UHFFFAOYSA-N 468.583 2.558 0 40 JFAB Cn1cc(C(=O)N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 11666175 SZMQUFRXLFPEIY-UHFFFAOYSA-N 475.936 2.927 0 40 JFAB CC(=O)N[C@H](CC(=O)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1)c1ccc(Cl)cc1 12789508 ZXZPQZCEKSOJRE-OAQYLSRUSA-N 460.937 2.829 0 40 JFAB C[C@@H]1C[C@H]1C(=O)NCC(=O)NCCN1C(=O)S/C(=C\c2ccc(Cl)cc2Cl)C1=O 12996662 UDEILJNSUNGLDT-COQVRWLSSA-N 456.351 2.918 0 40 JFAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)N3CCN(C(=O)c4ccco4)CC3)cc2)C1 13070000 QBVJTVKBZXBXQM-ROUUACIJSA-N 459.568 2.544 0 40 JFAB CS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)OCc1cc(=O)oc2cc(Br)ccc12 13138654 VEYRABINCWDCES-GOSISDBHSA-N 492.347 2.985 0 40 JFAB CC[C@H](C(=O)Nc1cc(C(=O)OC)ccc1C(=O)OC)N(c1ccc(F)cc1)S(C)(=O)=O 13715750 FHUMOBZOIDVXMW-GOSISDBHSA-N 466.487 2.582 0 40 JFAB Cc1ccc(-c2csc3ncn(CC(=O)N4C[C@@H](C(N)=O)Oc5ccccc54)c(=O)c23)cc1 14067427 AWBZDWNTNYJBPD-IBGZPJMESA-N 460.515 2.713 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)c3cc(C4CC4)nc4c3c(C)nn4C)CC2)cc1 14182244 KYRKSHRLYLDOGN-UHFFFAOYSA-N 467.595 2.999 0 40 JFAB Cc1nc2nc(N)nn2c(C)c1CCC(=O)O[C@H](C)C(=O)Nc1cccc(C(F)(F)F)c1 17890468 IAIJABRPQDYDRC-GFCCVEGCSA-N 450.421 2.845 0 40 JFAB CCN(CC)[C@H]1N(C(=O)c2ccc(Br)cc2)N=C2c3ccccc3S(=O)(=O)N21 19831895 DBDMHEVRKCNEQP-IBGZPJMESA-N 463.357 2.896 0 40 JFAB O=C(CONS(=O)(=O)c1ccc(Cl)cc1)NCCNc1ncc(C(F)(F)F)cc1Cl 20219081 LZUPYEHVWYQQDD-UHFFFAOYSA-N 487.287 2.845 0 40 JFAB COc1ccc(N(CC(=O)Nc2ccc(C(N)=O)cc2)S(=O)(=O)c2ccccc2)c(OC)c1 20234063 XHUYGXGPRVSUGL-UHFFFAOYSA-N 469.519 2.637 0 40 JFAB CN(C)S(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCCCC1)c1ccc(F)cc1 20245377 BXKYUHWWEORXRJ-UHFFFAOYSA-N 462.547 2.703 0 40 JFAB C[C@H](OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCCC1)C(=O)NCc1ccc(F)cc1 20992561 SFKBYBPIPUQPOE-KRWDZBQOSA-N 491.585 2.928 0 40 JFAB O=C(NCc1ccc(COCC(F)(F)F)cc1)C1CCN(S(=O)(=O)c2cccnc2)CC1 23173196 NEDVAKVOWVXOBX-UHFFFAOYSA-N 471.501 2.878 0 40 JFAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)Nc1cc(C)cc(C)c1 23485984 YKLWGNQHPXUXGR-UHFFFAOYSA-N 458.511 2.679 0 40 JFAB CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)OCc1cnn(-c3ccccc3)c1)n2C 24975756 OFPNKCJXEPDUTL-UHFFFAOYSA-N 467.551 2.685 0 40 JFAB COC(=O)Cc1c(C(=O)OC)sc2nc(CN(C)Cc3ccc(OC)c(F)c3)nc(O)c12 26296446 MOYYTNULJPNNAP-UHFFFAOYSA-N 463.487 2.679 0 40 JFAB CCC(CC)c1nnc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)OCCCO3)s1 29398774 CCERDFOXUCORJY-UHFFFAOYSA-N 454.574 2.862 0 40 JFAB COc1cc2c(cc1OC)-c1c(c(C(=O)N[C@@H]3CCS(=O)(=O)C3)nn1-c1ccc(C)cc1)C2 32091093 KTNJHKFYKUMHEA-MRXNPFEDSA-N 467.547 2.686 0 40 JFAB CC(C)(C)NC(=O)CN1CCN(C(=O)CSc2nccn2-c2ccc(Br)cc2)CC1 36023381 XVFDZTVDOVLLBE-UHFFFAOYSA-N 494.459 2.786 0 40 JFAB O=C(O)/C=C/C(=O)Nc1ccc2[nH]cc([C@@H](C(=O)O)N3CCN(Cc4ccccc4)CC3)c2c1 36354371 HNFQKRLUYSHAEV-KDLSMAQYSA-N 462.506 2.691 0 40 JFAB CCc1cccc2c(/C=C3/C(=O)N(C)C(=S)N3CC(=O)OC)cn(CC(=O)N(CC)CC)c12 39556408 KXKFIRNKCZJMEX-UNOMPAQXSA-N 470.595 2.645 0 40 JFAB CC(C)CN(C(=O)CN(C)Cc1c(F)cccc1Cl)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 57451070 YOVXTCNDXGBJGE-UHFFFAOYSA-N 467.973 2.688 0 40 JFAB COc1ccc(NC(=O)COC(=O)[C@@H](CSC)N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1Cl 102147896 RJLTVOCNGSJSNI-IJEWVQPXSA-N 468.959 2.737 0 40 JFAB C[C@H]1CCC[C@@H](NC(=O)COC(=O)/C=C/C(=O)OCC(=O)N[C@H]2CCC[C@@H](C)[C@@H]2C)[C@H]1C 107462940 FVQHZCLJEIVTDY-SVVFSACKSA-N 450.576 2.511 0 40 JFAB COc1cccc(N(CCCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)S(C)(=O)=O)c1 113968031 RCIHKQMWEKLVNG-UHFFFAOYSA-N 472.567 2.678 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O 222392304 WJRGIXUOWDPLEQ-LJQANCHMSA-N 475.611 2.713 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O 222554714 WHPLMZDFRNTQBU-MRXNPFEDSA-N 482.002 2.586 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C 223137375 QRXWZKVJUVAWHH-HXUWFJFHSA-N 499.008 2.645 0 40 JFAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N(C)Cc1nc(-c2cccc(OC)c2)no1 223197953 LQGLSHITAGBSHU-HXUWFJFHSA-N 488.566 2.957 0 40 JFAB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2nnc(SCC(C)C)s2)cc1OC 223990033 XVXYMRVPVRHUGP-UHFFFAOYSA-N 460.603 2.563 0 40 JFAB Cc1nccn1-c1cccc([C@@H]2CCCN2C(=O)CN2C(=O)N(C)C3(CCCCC3)C2=O)n1 257320645 VXSIJADQJADVJQ-IBGZPJMESA-N 450.543 2.836 0 40 JFAB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cccnc3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC 409102914 WRPUVZNUYWYJQF-FJWZAKCXSA-N 492.601 2.516 0 40 JFAB NS(=O)(=O)c1ccc(NC(=O)CCc2ccc(S(=O)(=O)NC3CCCCC3)cc2)cc1 409207577 WWUBOQWCYAXGHW-UHFFFAOYSA-N 465.597 2.516 0 40 JFAB O=C(C[C@H](c1cc2c(cc1O)OCO2)c1coc2ccccc2c1=O)NCCNc1ncccn1 524729784 JEZMWMOEEIDCDX-MRXNPFEDSA-N 474.473 2.768 0 40 JFAB biogenic CSCC[C@@H](C(=O)O[C@H](C)C(=O)Nc1ccc(NC(C)=O)cc1)N1C(=O)c2ccccc2C1=O 3257719 WJGKGZXIZFNMEM-VLIAUNLRSA-N 483.546 2.933 0 40 JFAB COc1ccccc1N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCC(C(N)=O)CC2)c1 3410433 PQBJAPCGJSCRBM-UHFFFAOYSA-N 465.959 2.511 0 40 JFAB O=C(Nc1ccc2c(c1)OCO2)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl 3429525 YGLOCKPYGQFLSP-UHFFFAOYSA-N 459.307 2.995 0 40 JFAB O=C(c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1)N1CCN(C(=O)C2CC2)CC1 8744962 SYFMTKCKCFYMSM-UHFFFAOYSA-N 461.971 2.513 0 40 JFAB COc1ccc(NC(=O)CN2CCC(C(=O)Nc3cccc(NC(C)=O)c3)CC2)c(OC)c1 9071248 SWNIUXNHARVJPW-UHFFFAOYSA-N 454.527 2.951 0 40 JFAB O=C(CSc1nc2sc3c(c2c(=O)n1C[C@H]1CCCO1)CCCC3)NC[C@H]1CCCO1 9218576 SPHNCJWLGPWIOH-HUUCEWRRSA-N 463.625 2.903 0 40 JFAB Cc1ccc(N2C[C@@H](O)Cn3c2nc2c3c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2C)cc1C 9243710 UALLIMIZJRRKOA-LJQANCHMSA-N 465.941 2.728 0 40 JFAB COc1ccc(NC(=O)Cn2c(=O)n(-c3ccccc3)c(=O)c3cc(OC)c(OC)cc32)cc1OC 9287130 NUWACHIZBDKXIJ-UHFFFAOYSA-N 491.500 2.826 0 40 JFAB Cn1c(=O)c2c(nc(N3CCC(Cc4ccccc4)CC3)n2CC(=O)c2ccccc2)n(C)c1=O 9291003 RKZQDJIWNLAVIF-UHFFFAOYSA-N 471.561 2.776 0 40 JFAB Cc1ccc(-n2c(SCC(=O)Nc3sc4c(c3C(N)=O)CCC4)nnc2N2CCOCC2)cc1 9379016 GTQKKBBKHIXUPT-UHFFFAOYSA-N 498.634 2.792 0 40 JFAB COCCn1cc(C(=O)N2CCN(c3ccccc3F)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 9574150 OUIUWCSXLKZOLE-UHFFFAOYSA-N 475.524 2.887 0 40 JFAB O=C(CSc1nnc(NC(=O)Cc2ccc(F)cc2)s1)NCc1ccc2c(c1)OCO2 9600191 AVTCMTVDHRWXIP-UHFFFAOYSA-N 460.512 2.996 0 40 JFAB CCOc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2cccnc2)cc1 9716924 IRJAZZXXDORUKW-UHFFFAOYSA-N 498.590 2.632 0 40 JFAB O=C(CCc1nnc2n(Cc3ccc(Cl)cc3)c(=O)c3ccccc3n12)NC[C@H]1CCCO1 9831469 NYIYJALKMRDHGN-GOSISDBHSA-N 465.941 2.974 0 40 JFAB O=C(CN(Cc1ccco1)Cc1ccco1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 9952643 VPNVOQSRANZZCE-UHFFFAOYSA-N 459.524 2.534 0 40 JFAB CCCCN(C(=O)C1CCN(C(=O)c2ccccc2C)CC1)c1c(N)n(CCC)c(=O)[nH]c1=O 9956529 YWJSXBYTKWGFAJ-UHFFFAOYSA-N 469.586 2.523 0 40 JFAB COc1ccc(CCNC(=O)C(=O)Nc2ccc3c(c2)N(C(=O)C(C)C)CCC3)cc1OC 10221030 VHOWPCPWMLDTSJ-UHFFFAOYSA-N 453.539 2.936 0 40 JFAB Cc1cc(CNC(=O)[C@@H](NS(=O)(=O)c2ccc3c(c2)OCCCO3)C(C)C)ccc1F 11007014 SCZHOWQDLRHTCB-NRFANRHFSA-N 450.532 2.915 0 40 JFAB Cc1c(CCC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c(=O)oc2c(C)c3oc4c(c3cc12)CCCC4 11865560 WAMLBGPMKVCLOU-LJQANCHMSA-N 497.548 2.985 0 40 JFAB biogenic Cc1cc(C(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCCO4)C2=O)c(C)n1C[C@@H]1CCCO1 12600348 JGQBTPPJLYGZGS-AVRWGWEMSA-N 467.522 2.705 0 40 JFAB Cc1sc2ncnc(N[C@H](C)C(=O)N3CCN(S(=O)(=O)c4cccs4)CC3)c2c1C 12746059 AKXIFFLPNUTPSS-CYBMUJFWSA-N 465.626 2.703 0 40 JFAB O=C(CNc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1)Nc1ccccc1 13112472 YPYGTHJXGQNSPN-UHFFFAOYSA-N 458.584 2.748 0 40 JFAB O=C(CN(Cc1ccc2c(c1)OCO2)C(=O)CCC(=O)Nc1nccs1)NCc1ccccc1 13501618 JFNJFBVYZCRNLS-UHFFFAOYSA-N 480.546 2.936 0 40 JFAB COCCN(C(=O)CCC(=O)Nc1cc(C)on1)[C@@H](C(=O)NC1CCCC1)c1cccc(OC)c1 13505747 BCDNOEWRIOKWDT-XMMPIXPASA-N 486.569 2.985 0 40 JFAB COc1cc(CCNC(=O)CNC(=O)c2ccc(N3CCCC3=O)cc2)ccc1OC(F)F 14196930 WCXMVYRPAOXIEO-UHFFFAOYSA-N 461.465 2.512 0 40 JFAB C[C@H](OC(=O)CS[C@@H]1CCS(=O)(=O)C1)C(=O)Nc1ccc(OC(F)F)c(Cl)c1 14199811 YXBDVEBPSPNLQO-GXSJLCMTSA-N 457.904 2.732 0 40 JFAB O=C(NC[C@@H]1CCCO1)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 15638790 WTMHZALERNDVJB-IBGZPJMESA-N 489.569 2.774 0 40 JFAB O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 15952936 RMUGXRMPRPABFV-KRWDZBQOSA-N 485.562 2.624 0 40 JFAB NC(=O)c1c(NC(=S)NC(=O)COc2ccc(Br)cc2)sc2c1CCC2 16428767 KOFBUZOSMABAKT-UHFFFAOYSA-N 454.371 2.990 0 40 JFAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1C 16692178 OKFUIDWUTICVMA-DHZHZOJOSA-N 471.623 2.872 0 40 JFAB CC/C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC)=C1/C(=O)NC(=O)N(c2ccccc2)C1=O 20292121 XBOMJUQAJGKJFW-ASBZNUFUSA-N 460.490 2.789 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3cccc(OC)c3)CC2)NC(=O)N[C@H]1c1ccc(OC)cc1 20530917 JMEUILTVWZTBST-DEOSSOPVSA-N 480.565 2.697 0 40 JFAB Cc1cc(NS(=O)(=O)c2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2C)ccc1Br 21010750 VVSKFWZXSJXBCL-CQSZACIVSA-N 462.391 2.731 0 40 JFAB Cc1ccc(-c2nn3c(=O)cc(N4CCN(C(=O)COc5ccc(F)cc5)CC4)nc3s2)cc1 21884605 WUGMHRJLQZYUQN-UHFFFAOYSA-N 479.537 2.993 0 40 JFAB C[C@H](C(=O)N(C)C1CCCCC1)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 24829025 MDJGNXMHHNSRLQ-MRXNPFEDSA-N 472.449 2.935 0 40 JFAB COc1ccc(CNC(=O)[C@H](C)OC(=O)[C@@]23CCC(=O)N2c2ccccc2S3)cc1OC 24835081 ANMFSOGOYLUVQV-PSLXWICFSA-N 456.520 2.881 0 40 JFAB O[C@@H](COCCOc1ccc(Br)cc1)CN1CCN(Cc2ccc3c(c2)OCO3)CC1 26780673 XYDAUYBXIVRUSD-HXUWFJFHSA-N 493.398 2.752 0 40 JFAB CCCCCn1c(=O)[nH]c2cc(C(=O)NCCN3CCN(c4ccccc4F)CC3)ccc2c1=O 58013911 JMAWQBFRIQRYOP-UHFFFAOYSA-N 481.572 2.571 0 40 JFAB COc1cccc(CNC(=O)[C@@H]2Cn3ccnc3C3(CCN(Cc4ccc(C)o4)CC3)O2)c1 96036637 KNWYKOUFRIRJBD-QFIPXVFZSA-N 450.539 3.000 0 40 JFAB O=C(NCCCN1CCc2ccccc21)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1 216309777 UWMHARXNJKHMMD-UHFFFAOYSA-N 459.587 2.937 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O 222554773 WHPLMZDFRNTQBU-INIZCTEOSA-N 482.002 2.586 0 40 JFAB CNS(=O)(=O)c1ccc(C)c(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCCCC3)c2)c1 222927535 NFYRBRUBIFXLDH-UHFFFAOYSA-N 495.623 2.729 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 222961175 CUVFSVVEILPTAX-FQEVSTJZSA-N 463.575 2.925 0 40 JFAB O=S(=O)(c1ccc(Oc2ccccc2)cc1)N1CCN(c2cc(N3CCOCC3)cnn2)CC1 224325574 CTRLEOPWSRSVLW-UHFFFAOYSA-N 481.578 2.616 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 224529010 ZIHGMCNTRRVWKW-JOCHJYFZSA-N 489.638 2.967 0 40 JFAB COc1ccc(N(CCCC(=O)NCc2ccc(OC)c(OC)c2)S(C)(=O)=O)c(OC)c1 224710993 XAADPHYSFXOXSN-UHFFFAOYSA-N 466.556 2.584 0 40 JFAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 225581845 ZRVZVPMPBJSQHL-MRXNPFEDSA-N 467.538 2.673 0 40 JFAB CSc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 225616631 PFGADNREBYPLCQ-UHFFFAOYSA-N 497.664 2.842 0 40 JFAB CCOC(=O)COc1ccc(NC(=O)[C@]2(C)CCCN(Cc3ccccc3)S2(=O)=O)cc1 225952426 LPHCUWGBRVDGHM-QHCPKHFHSA-N 460.552 2.952 0 40 JFAB CCOc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1 260704244 AGEWWAOQUDAQNP-LJQANCHMSA-N 475.611 2.793 0 40 JFAB COc1ccc(S(=O)(=O)N(CC(=O)NCCCn2ccnc2)Cc2ccccc2)cc1Cl 408623340 QCWKSRIELKWUGT-UHFFFAOYSA-N 476.986 2.943 0 40 JFAB COc1cc(Br)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c1O 409202541 RDHKZHGHYYLVPP-VGOFMYFVSA-N 464.247 2.834 0 40 JFAB Cn1c(=O)c2c(nc(SCC(=O)N3CCCc4ccccc43)n2Cc2ccccc2)n(C)c1=O 930478 RFZNUIIVNGVREQ-UHFFFAOYSA-N 475.574 2.554 0 40 JFAB CC[C@@H](C)NC(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1 2179283 CEKVGBKRXIGBDX-OAHLLOKOSA-N 466.556 2.831 0 40 JFAB O=C(OCC(=O)c1cccs1)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1 3672227 HSJZEAYQPWJVNC-UHFFFAOYSA-N 474.354 2.571 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3O)c(=O)n2[C@H]1c1ccc(C)c(OC)c1 8452246 MYXXULSJBQKWQU-IMEWXKHHSA-N 494.569 2.830 0 40 JFAB CCOC(=O)N1CCN(C(=O)CCCn2c(=S)[nH]c3ccc(Br)cc3c2=O)CC1 8661795 STVZCQZDOLCNAR-UHFFFAOYSA-N 483.388 2.902 0 40 JFAB CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)NCc2cccc(C(F)(F)F)c2)c1 8710527 RMGTUXUTKGVKFP-UHFFFAOYSA-N 471.501 2.722 0 40 JFAB COc1ccc2nc(SCC(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)CCC5)CC3)[nH]c2c1 8725180 HJFSCHVPASWPMM-UHFFFAOYSA-N 486.619 2.685 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2ccccc2SC[C@H]2CCCO2)CC1 8751267 MLYKACMWSLWZAM-QGZVFWFLSA-N 465.597 2.709 0 40 JFAB CS(=O)(=O)N1CCN(c2ccc(NC(=S)NC(=O)/C=C/c3ccc(Cl)cc3)cc2)CC1 8898146 WAZNEDMQEBVGQA-NYYWCZLTSA-N 479.027 2.948 0 40 JFAB Cc1nnc(SCc2cc(O)nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)n2)s1 9012193 PFPHBWSUNDRTBF-UHFFFAOYSA-N 458.569 2.685 0 40 JFAB Cc1ccc(CN2C(=O)N/C(=C/c3cn(CC(=O)N4CCOCC4)c4ccccc34)C2=O)cc1 9265065 AYAHAORGAAXEIE-HYARGMPZSA-N 458.518 2.901 0 40 JFAB Cc1ccc(N(CCCC(=O)Nc2ccccc2C(=O)N2CCOCC2)S(C)(=O)=O)cc1 9426057 NFTXSWGCOVUKMQ-UHFFFAOYSA-N 459.568 2.652 0 40 JFAB COc1ccc([C@H]2c3ccc(O)cc3Oc3ncn(CCN4CCOCC4)c(=N)c32)cc1OC 9584240 CKIJNYULGRTUOS-QFIPXVFZSA-N 464.522 2.703 0 40 JFAB COc1ccc(C(=O)Nc2ccc3nc(N4CCOCC4)sc3c2)cc1S(=O)(=O)NC1CC1 9602698 UTZIIIKGSDVSCY-UHFFFAOYSA-N 488.591 2.835 0 40 JFAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1nc(-c2ccncc2)cs1 9661952 BIYRUQMFHQKPQJ-ZZXKWVIFSA-N 456.549 2.878 0 40 JFAB O=C(Nc1cc(C(F)(F)F)ccc1-n1cncn1)c1cccc(S(=O)(=O)N2CCOCC2)c1 9664829 BNTVTEBZZWHZHT-UHFFFAOYSA-N 481.456 2.559 0 40 JFAB O=C(Cc1csc(-c2ccsc2)n1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 9665259 UEGOUAPIGCWZPX-UHFFFAOYSA-N 491.616 2.718 0 40 JFAB O=C(NCc1ccc(F)cc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1 9765591 KRZBHVHHYCSONH-UHFFFAOYSA-N 461.559 2.767 0 40 JFAB COc1ccc(-c2noc(CCCCCNC(=O)CN3C(=O)Cc4ccccc4C3=O)n2)cc1 9912125 XHDGKDXNCFNOBQ-UHFFFAOYSA-N 462.506 2.799 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1)c1ccc(COc2ccccc2)o1 9949577 NRTBPGSGWIYJOK-QGZVFWFLSA-N 490.559 2.576 0 40 JFAB O=C(COC(=O)c1cc(-c2cccs2)nn1-c1ccccc1)NCCN1C(=O)CSC1=O 9981935 YLQNZPDPQCAPJF-UHFFFAOYSA-N 470.532 2.569 0 40 JFAB O=C(NCc1ccccc1CN1CCCCC1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 10281725 GMZVPGZNBOBGMV-UHFFFAOYSA-N 457.596 2.623 0 40 JFAB COC(=O)c1ccc([C@H]2[C@@H](C(=O)OCC(C)C)C(=O)C[C@@](C)(O)[C@@H]2C(=O)OCC(C)C)cc1 12661068 KCYAMSVWSIIKMK-AIFLQVKLSA-N 462.539 2.911 0 40 JFAB COc1ccc(-c2nc(CN3C(=O)N[C@](C)(c4cccc(-n5cnnn5)c4)C3=O)cs2)cc1 12802683 AESFNFVXWRKYLV-JOCHJYFZSA-N 461.507 2.762 0 40 JFAB O=C(CCc1nc(-c2ccc(Cl)cc2)no1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 12884236 OECDHQAVGXSWHB-HXUWFJFHSA-N 482.924 2.833 0 40 JFAB CC[C@H](C(=O)NC(C)(C)CC)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(OC)cc1 13503028 HAAUTFLRQAKJAD-HXUWFJFHSA-N 479.599 2.679 0 40 JFAB O=C(CCc1nc2ccccc2c(=O)n1C1CC1)NC[C@H](c1ccc(F)cc1)N1CCOCC1 14196771 BPZYXOAGGLBVAR-HSZRJFAPSA-N 464.541 2.993 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)c3ccc(Br)cc3)CC2)cc1 15929753 XMLYNMIKSTUYSS-UHFFFAOYSA-N 495.395 2.954 0 40 JFAB CCOc1ccc(-c2nnc3n(Cc4ccccc4Cl)c4c(=O)n(C)c(=O)n(C)c4n23)cc1 17315047 UGAGKWOCUJBOHH-UHFFFAOYSA-N 464.913 2.849 0 40 JFAB C[C@@H](OC(=O)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1)C(=O)Nc1ccccc1Cl 18445029 JDOUDFUTWXUPQC-ZBFHGGJFSA-N 466.943 2.981 0 40 JFAB Cc1ccc(=O)n([C@@H](C(=O)c2ccc(F)cc2)C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1 19831391 DRPCIZGWDOHDQI-VWLOTQADSA-N 491.519 2.793 0 40 JFAB Cc1ccc(N(Cc2nnc(SCC(=O)Nc3cccc(F)c3)n2C)S(C)(=O)=O)cc1 19925847 BKASTQBCKADLIW-UHFFFAOYSA-N 463.560 2.960 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3cccc(OC)c3)CC2)NC(=O)N[C@H]1c1cccs1 20559041 BISOYDNPUSUMPR-NRFANRHFSA-N 456.568 2.750 0 40 JFAB Cc1ccc(NC(=O)COC(=O)c2cc(C3CC3)nc3c2cnn3C(C)C)cc1S(N)(=O)=O 21574475 MGWSEIJGEBHWBL-UHFFFAOYSA-N 471.539 2.641 0 40 JFAB COc1ccccc1C(=O)NC(=O)COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 21763091 LFTDEGJACZZPQG-UHFFFAOYSA-N 465.428 2.825 0 40 JFAB CN(C)[C@@H](CNC(=O)CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1cccc(F)c1 22682592 GMHKVCOYFJMHDR-SFHVURJKSA-N 477.480 2.812 0 40 JFAB O=C(CSc1nc(=O)n(CCCN2CCOCC2)c2c1CCCC2)Nc1cccc(F)c1 22909263 NXMNXNJDUVNBTO-UHFFFAOYSA-N 460.575 2.714 0 40 JFAB Cc1ccc(C(=O)NCCCN2CCN(C)CC2)cc1S(=O)(=O)Nc1cccc(C)c1C 22934842 IOXRAEAEQJQWMK-UHFFFAOYSA-N 458.628 2.780 0 40 JFAB Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)N1CCN(CC(=O)NC(C)(C)C)CC1 24636776 ROOXQCYSHIMTPJ-UHFFFAOYSA-N 493.530 2.750 0 40 JFAB COc1ccc(NC(=O)CSc2nn3c(=O)c(Cc4ccccc4)nnc3s2)c(OC)c1 27526555 IHPLTRCVFSEFEQ-UHFFFAOYSA-N 469.548 2.885 0 40 JFAB CSc1ncc(Br)c(C(=O)N(Cc2ccc(F)cc2)[C@H]2CCS(=O)(=O)C2)n1 27742599 RTGFJZOMKMPRPV-ZDUSSCGKSA-N 474.377 2.930 0 40 JFAB Cc1cccc(C)c1NC(=O)Cn1nc2n(C)c(=O)c3c(c(-c4ccccc4)cn3C)n2c1=O 33298030 CPJMFUBBBWDPAP-UHFFFAOYSA-N 456.506 2.609 0 40 JFAB CCOc1ccc(-c2noc(Cn3cnc4c(nnn4Cc4ccc(C)cc4)c3=O)n2)cc1OC 38486652 BNMOHALQQPHOSK-UHFFFAOYSA-N 473.493 2.850 0 40 JFAB CS(=O)(=O)N1C[C@H](C(=O)NCc2ccc(CN3CCCC3)cc2)Oc2ccc(Cl)cc21 38831873 DYFDDFHVVGBPOE-OAQYLSRUSA-N 463.987 2.779 0 40 JFAB CCOC(=O)C1=C(CN2CCc3ccccc3C2)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1 57414518 DORFHXUWBDDEQM-QHCPKHFHSA-N 451.523 2.933 0 40 JFAB O=C(Cn1ncn2nc(-c3ccc(Br)cc3)cc2c1=O)Nc1ccc2c(c1)OCO2 67197278 VDNXDBIBFRKBLE-UHFFFAOYSA-N 468.267 2.688 0 40 JFAB COc1ccc(CNC(=O)Cn2ncn3nc(-c4ccc(Br)cc4)cc3c2=O)cc1OC 67208284 DXZHJRDCVKKJPI-UHFFFAOYSA-N 498.337 2.654 0 40 JFAB O=C(Cn1c(=O)n(CC(=O)NC2CCCC2)c(=O)c2oc3ccccc3c21)Nc1ccccc1F 72332035 WAXZMYZQXORHOJ-UHFFFAOYSA-N 478.480 2.746 0 40 JFAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1C(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1 79480274 DBSCVHPSTYIUGX-GOSISDBHSA-N 451.976 2.637 0 40 JFAB COc1cccc(C(=O)Oc2ccc(C(=O)COC(=O)CN3C(=O)[C@@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)cc2)c1 101464402 VPRJRFJUXAFIPY-HHLQZUTDSA-N 491.496 2.671 0 40 JFAB COc1ccc(S[C@@H](C)C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1OC 216284963 SIBDRLTVTJJFSU-INIZCTEOSA-N 450.582 2.718 0 40 JFAB CCc1ccc(N(CCCC(=O)N(Cc2cccc(OC)c2)[C@@H](C)C(=O)NC)S(C)(=O)=O)cc1 222820205 YKYQMWUUMADIJN-IBGZPJMESA-N 489.638 2.967 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C 223137314 QRXWZKVJUVAWHH-FQEVSTJZSA-N 499.008 2.645 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 224723982 RHVOHYWWQCVNQQ-SFHVURJKSA-N 463.575 2.844 0 40 JFAB COC(=O)CSc1nnc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCC3)c2)s1 225229306 TVXKRSJHDXRCSZ-UHFFFAOYSA-N 488.638 2.562 0 40 JFAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225408681 YFJOTBFBFKPUQY-OSZJIOELSA-N 469.582 2.668 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 225490377 JBVGYHNYRKULSD-HNNXBMFYSA-N 486.366 2.989 0 40 JFAB Cc1cccc(CN(C(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)[C@@H](C)C(=O)NC(C)C)c1 225511192 WIJCWZOFWFDQDT-IBGZPJMESA-N 492.617 2.689 0 40 JFAB CN(c1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c1)S(C)(=O)=O 225546241 DIEZCNAKBKPECY-OAHLLOKOSA-N 486.015 2.775 0 40 JFAB COc1cccc(N(CCCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)S(C)(=O)=O)c1 225610085 HXNHWCFOWJSORQ-UHFFFAOYSA-N 495.623 2.665 0 40 JFAB O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@@H]2C1=O)[C@@H]1C[C@H]31)Nc1ccccc1 226404947 JHUCDCNAHWRACC-CYOMTBHXSA-N 470.525 2.833 0 40 JFAB CN(C)c1ncc(-c2ccc(Cl)cc2)c([C@H]2CCCN(C(=O)CN3C(=O)CCC3=O)C2)n1 257206202 BCHXJIHXLRCOIH-INIZCTEOSA-N 455.946 2.718 0 40 JFAB CNC(=O)c1cccc([C@@H]2CN(C(=O)C3(Cc4ccccc4)CCOCC3)CCN2C(C)=O)c1 257297222 RGJVVEGZPCSDFQ-DEOSSOPVSA-N 463.578 2.818 0 40 JFAB CCOc1ccc(N(CCCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC)S(C)(=O)=O)cc1 260572192 KSXFNZVAKGWKGR-LJQANCHMSA-N 475.611 2.795 0 40 JFAB COc1cccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)[C@H](C)C(=O)NCC(C)C)c1 260902451 OWTAPUKFVKVJOC-HXUWFJFHSA-N 489.638 2.814 0 40 JFAB CC(C)CNC(=O)[C@H](C)Oc1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1 408606239 OIJFQFZUVSXKMC-SFHVURJKSA-N 463.575 2.876 0 40 JFAB Cc1ccccc1NC(=O)COc1ccc(N2C[C@@H](C(=O)NC[C@H]3CCCO3)CC2=O)cc1 408615800 SJVHZVZEZYDCNO-GHTZIAJQSA-N 451.523 2.661 0 40 JFAB CS(=O)(=O)N(CC(=O)N1CCN(C/C=C/c2ccccc2)CC1)Cc1ccc(Cl)cc1 408620753 LOKDEUOXJXSXSB-VMPITWQZSA-N 462.015 2.959 0 40 JFAB CC(=O)Nc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)c2)cc1 408651064 AQVCRMDTXGKXSP-OYRHEFFESA-N 461.474 2.896 0 40 JFAB O=C1CC[C@@H](C(=O)NCc2cccnc2)NC(=O)c2cc(Cl)ccc2OCCCCCN1 643570771 KVNOFYMOVXZNEX-IBGZPJMESA-N 458.946 2.609 0 40 JFAB C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)Cn3nnc(-c4ccccc4F)n3)cc2)C1 922363 QDHPUDXMXBDVJG-OAHLLOKOSA-N 458.519 2.539 0 40 JFAB aggregator COc1cccc(C(=O)N2CCC[C@H](c3nc4c(nnn4Cc4ccc(C)cc4)c(=O)[nH]3)C2)c1 1334361 DIIKBIPSCAFTFM-IBGZPJMESA-N 458.522 2.900 0 40 JFAB Cc1cc(C)c(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(C)c1 3316865 NIUBSJAFKMMMSG-UHFFFAOYSA-N 474.579 2.747 0 40 JFAB CCN(CC)C(=O)c1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc(OC)cc3)C2=O)cc1 8709047 NZOQUTFENUISQH-DEOSSOPVSA-N 452.511 2.583 0 40 JFAB COCCNC(=O)NC(=O)CSc1nnc([C@H](C)N2CCCCC2)n1-c1ccc(F)cc1 8720965 GRYQREAQFGIHAX-HNNXBMFYSA-N 464.567 2.518 0 40 JFAB O=C(CN1C(=O)c2ccccc2C1=O)Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2 9120533 URAMFJOTHNBNAB-UHFFFAOYSA-N 457.442 2.580 0 40 JFAB O=C(COc1ccc2c(=O)c(Oc3ccc(Cl)cc3)coc2c1)N[C@@H]1CCS(=O)(=O)C1 9336551 KNSRQZNCSBZWFH-CQSZACIVSA-N 463.895 2.921 0 40 JFAB CSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)n1 9431718 JUFSDFYSTKUOEP-RYUDHWBXSA-N 456.977 2.902 0 40 JFAB CCc1ccc(N2C[C@H](C(=O)NCc3ccc(CS(=O)(=O)NC(C)C)cc3)CC2=O)cc1 9536204 XWQJOVLTTQAIHK-OAQYLSRUSA-N 457.596 2.746 0 40 JFAB COc1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)N1CCOCC1 9587404 ZFPJKHOXXKWYJD-UHFFFAOYSA-N 495.985 2.518 0 40 JFAB O=C(NCCc1ccc(Cl)cc1)C(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1ccccc1 9743019 MKNDYMHBWVCKBD-FQEVSTJZSA-N 478.014 2.748 0 40 JFAB Cc1ccc(NC(=O)[C@@H](C)Sc2nnc(NC3CC3)s2)cc1S(=O)(=O)N1CCOCC1 9813533 MGCKCHWWRAUVME-CYBMUJFWSA-N 483.641 2.561 0 40 JFAB COC(=O)c1c(NC(=O)COC(=O)CN2C(=O)N[C@]3(C[C@@H](C)CC(C)(C)C3)C2=O)sc(C)c1C 10021495 PONVIVZCRCCZGG-MYODQAERSA-N 493.582 2.770 0 40 JFAB CCOc1ccc(C(=O)C2=C(C(=O)OC)Nc3nnnn3[C@@H]2c2ccc(O)c(OCC)c2)cc1 10232137 LEIXGYVHMJWFKH-HXUWFJFHSA-N 465.466 2.501 0 40 JFAB COc1ccc(-n2c(S[C@H](C)C(=O)NC(=O)NC3CC3)nc3ccccc3c2=O)cc1OC 10346632 RLBBQNNOKHNTOE-CYBMUJFWSA-N 468.535 2.872 0 40 JFAB CCOC(=O)Cc1csc(NC(=O)CSc2nc3ccccc3c(=O)n2C[C@H]2CCCO2)n1 11363673 CPAPKUNSVSHLOJ-OAHLLOKOSA-N 488.591 2.868 0 40 JFAB C[C@H](Sc1nnc(N2CCCC2)n1C1CC1)C(=O)NC(=O)Nc1ccc2c(c1)OCCO2 11543648 HOUUVIWXELPUGW-ZDUSSCGKSA-N 458.544 2.813 0 40 JFAB Cc1nc2cc(F)ccc2cc1C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 12857365 UYROKHORKVEFBP-UHFFFAOYSA-N 471.510 2.600 0 40 JFAB CN1CCN(S(=O)(=O)c2cccc(C(=O)NCc3ccc(CN4CCCCC4)cc3)c2)CC1 12896422 DBOXPZJKTUIBGP-UHFFFAOYSA-N 470.639 2.539 0 40 JFAB Cn1cc(S(=O)(=O)N2CCC(C(=O)N[C@H]3CCSc4ccc(Cl)cc43)CC2)cc1C(N)=O 12981435 UOAWKRNJCSJUAL-KRWDZBQOSA-N 497.042 2.531 0 40 JFAB Cn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 13117487 XUSNSBPDRALIMR-UHFFFAOYSA-N 475.958 2.717 0 40 JFAB COc1cc(OC)cc(C(=O)NCC(=O)OCC(=O)Nc2ccccc2C(=O)c2ccccc2)c1 13134145 RLYHXNFAJLWDLI-UHFFFAOYSA-N 476.485 2.847 0 40 JFAB COc1ccccc1OCC(=O)Nc1sc2c(c1C(=O)N[C@H]1CCS(=O)(=O)C1)CCCC2 13646081 FLGVHBJWQFGTOS-AWEZNQCLSA-N 478.592 2.570 0 40 JFAB C[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)OCC(=O)N(Cc1ccccc1)Cc1ccco1 14202093 BNTFVFKECILPCV-QGZVFWFLSA-N 474.510 2.858 0 40 JFAB CSCc1nn(CN2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)c(=S)o1 14231935 GQQKRQQMROQARR-UHFFFAOYSA-N 479.447 2.795 0 40 JFAB Cc1ccc([C@@H](CNC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)N2CCOCC2)o1 14247056 XUQNTYPWCBLEIW-OAQYLSRUSA-N 475.611 2.874 0 40 JFAB CCOC(=O)C1=C(N)Oc2c(c(=O)[nH]c3ccccc23)[C@H]1c1ccc(OC)c(OC)c1OC 14608304 KNYACTBCAAHTAI-MRXNPFEDSA-N 452.463 2.812 0 40 JFAB CCOc1cc(C(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)ccc1OC(F)F 16179855 GTGWTICLBHUJKT-UHFFFAOYSA-N 464.494 2.714 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2nnc(Cc3ccccc3)s2)cc1 16694683 RDLVCEPTWVXTQD-SFHVURJKSA-N 458.565 2.929 0 40 JFAB O=C(NCCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)c1cccs1 19596650 AHNQMSQBGHVJDJ-UHFFFAOYSA-N 457.577 2.554 0 40 JFAB CCOCCCNC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(OC)c(Cl)c1 20006416 FIGWBQPBBAJRRW-LJQANCHMSA-N 454.976 2.781 0 40 JFAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)NCc2ccccc2OC)C(C)C)c1 21870164 BTFPNUPYGSXODI-QFIPXVFZSA-N 475.611 2.797 0 40 JFAB C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)Nc1cc(S(C)(=O)=O)ccc1Cl)C2=O 22119401 YJBDQAUEKIGUHE-YUNKPMOVSA-N 455.964 2.819 0 40 JFAB COC(=O)c1c(NC(=O)c2ccc(CS(=O)(=O)N3CCOCC3)cc2)sc2c1CCCC2 22526747 FLCZCWWDZFQDLK-UHFFFAOYSA-N 478.592 2.828 0 40 JFAB O=C(CN1CCN(Cc2nc3scc(-c4cccs4)c3c(=O)[nH]2)CC1)NCc1ccco1 22807482 SQCPHHOMZAYSEJ-UHFFFAOYSA-N 469.592 2.740 0 40 JFAB COCCN1CCN(C(=O)c2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)CC1 24527942 RYWJWOIXEVUZSH-UHFFFAOYSA-N 471.501 2.910 0 40 JFAB CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3CCCN(C(=O)N4CCCC4)C3)CC2)cc1 32922046 SXVJQNIYMQWBPE-NRFANRHFSA-N 476.643 2.571 0 40 JFAB CCN(CC)C(=O)CSc1nnc2n(CCC(=O)NC3CCCCC3)c(=O)c3ccccc3n12 33292143 CNOMLSNGADCBOH-UHFFFAOYSA-N 484.626 2.844 0 40 JFAB CC(C)(CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc3C2)c1)N1CCOCC1 33435657 CINUQBZHKHKAIV-UHFFFAOYSA-N 492.041 2.928 0 40 JFAB O=C(Cc1csc(NC(=O)c2ccsc2)n1)NCCn1nc(-c2ccco2)ccc1=O 36657904 CBKOGAAJKBECFC-UHFFFAOYSA-N 455.521 2.633 0 40 JFAB O=C1C[C@H](c2ccccc2OCC(=O)Nc2ccc(Br)cc2F)N2N=CNC2=N1 38199674 KIFASWZOXIJDOW-OAHLLOKOSA-N 460.263 2.782 0 40 JFAB CN(C(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2sccc21)C1CCCCC1 57428239 OQHKQFWRSOXTCF-UHFFFAOYSA-N 455.536 2.793 0 40 JFAB CCOC(=O)N1CCN(C(=O)CSc2nnc(NC(=O)c3cc(C)cs3)s2)CC1 70635011 AHBJVAIKDSNFJY-UHFFFAOYSA-N 455.587 2.553 0 40 JFAB COc1ccc(-c2noc(CN3N=N[C@@H]4C(=O)N(c5cccc(Cl)c5)C(=O)[C@@H]43)n2)c(OC)c1 101262709 FHFSBPLNQWRIJU-ZWKOTPCHSA-N 468.857 2.901 0 40 JFAB O=C(CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)CC1)NCCc1ccccc1 101474405 XXAWSOFFDCTZEI-BGYRXZFFSA-N 492.041 2.900 0 40 JFAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Br)cc(OC)c3OC)C2=O)o1 108120433 ZLRDUBTVHVHACD-QPEQYQDCSA-N 465.256 2.939 0 40 JFAB COc1ccccc1N(CCCC(=O)Nc1ccc(N2CCN(C)CC2)cc1)S(C)(=O)=O 113968787 PSMNWFHWYRPZIL-UHFFFAOYSA-N 460.600 2.632 0 40 JFAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 222623627 RTSKOKAEZQWVJH-JOCHJYFZSA-N 493.601 2.932 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 222981393 GPNXXDHJBYKXBS-JOCHJYFZSA-N 459.612 2.931 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 223029522 XIUROBGBRKHHGQ-FQEVSTJZSA-N 466.003 2.968 0 40 JFAB COc1ccc(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1Cl 224378944 KTAPDNIJOAPHRV-UHFFFAOYSA-N 489.015 2.881 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 225003903 SNXIDQDGECTUNG-QGZVFWFLSA-N 496.029 2.913 0 40 JFAB COc1cccc(N(CCCC(=O)N[C@@H](C)COc2ccccc2OC)S(C)(=O)=O)c1 225540669 PMHABUDFWXNBDC-KRWDZBQOSA-N 450.557 2.834 0 40 JFAB COc1cccc(CN(C(=O)CN(c2ccccc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1 225655249 MDHXISVEDRMNHT-IBGZPJMESA-N 475.611 2.712 0 40 JFAB O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C1=O)Nc1ccccc1 226404959 JHUCDCNAHWRACC-DNGWBSEMSA-N 470.525 2.833 0 40 JFAB CCC(C)(C)NC(=O)[C@@H]1N(C2CCCC2)C(=O)[C@@H]2[C@H](C(=O)NCc3cccs3)[C@H]3C=C[C@]21O3 245227472 OFTGLLBKGULVDB-CIICBDETSA-N 471.623 2.762 0 40 JFAB CC(=O)N1[C@@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2C(=O)Cn1c(C)cc(C)nc1=O 257250336 JMCQPBSHBGEYJY-RTCYWULBSA-N 462.594 2.862 0 40 JFAB Cc1ccc(CN(C(=O)CN(c2ccc(F)c(F)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1 260774449 XIBOEUVAYNPWSU-QGZVFWFLSA-N 481.565 2.981 0 40 JFAB CCOC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(C(=O)OC)cc2)cc1 408661710 BZHGUAZWYPMCTH-UHFFFAOYSA-N 470.478 2.941 0 40 JFAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)ccc1OCC(=O)OC 409229855 AOPXVXJCFUQWJP-XDHOZWIPSA-N 481.505 2.731 0 40 JFAB O=C(C[C@@H](c1ccc(Cl)cc1)n1cccc1)N1CCCN(S(=O)(=O)N2CCCC2)CC1 524735078 SZEQUNVTDAHXDT-NRFANRHFSA-N 465.019 2.996 0 40 JFAB COCC(=O)N1CCC2(CCCCc3ccccc3OCCN(C(=O)c3cnccn3)C2)CC1 643574286 NQLACDRVYPTAAE-UHFFFAOYSA-N 466.582 2.979 0 40 JFAB NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(-n3c(=S)[nH]c4ccccc4c3=O)cc2)cc1 3051987 IZHORACWSZDXRJ-UHFFFAOYSA-N 480.571 2.668 0 40 JFAB COc1ccc(CC(=O)Nc2ccc(=O)n3c2[C@@H]2C[C@@H](CN(S(=O)(=O)c4ccccc4)C2)C3)cc1 5437977 DSEWUTOFLFIOHR-VQTJNVASSA-N 493.585 2.846 0 40 JFAB biogenic,in-vitro CCOC(=O)N1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccccc3F)c(F)c2)CC1 8810738 GKKBXSVUVVWXMU-UHFFFAOYSA-N 453.467 2.680 0 40 JFAB CCc1ccc(N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)CC2=O)cc1 9191103 OPUFSNWTPRMCKD-KRWDZBQOSA-N 465.535 2.831 0 40 JFAB O=C(CN1C(=O)COc2ccccc21)Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2 9222517 CLRTUFWSXDBMNJ-UHFFFAOYSA-N 459.458 2.709 0 40 JFAB COc1cc(NC(=O)C2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc(OC)c1OC 9409690 PZDIEWSKWWYLIA-UHFFFAOYSA-N 491.566 2.710 0 40 JFAB COc1ccc(OC(=O)Cn2c(=O)c3c(ncn3CC(C)C)n(Cc3ccccc3)c2=O)cc1 9493852 DJCLEEMFBNWMDK-UHFFFAOYSA-N 462.506 2.678 0 40 JFAB CC1CCC2(CC1)NC(=O)N(NC(=O)CSc1nnc(-c3cccnc3)n1-c1ccccc1)C2=O 9596263 FIHZDPOZFJLJBD-UHFFFAOYSA-N 491.577 2.953 0 40 JFAB CCn1c(CSc2nnc(NC3CC3)s2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9669777 NXSISVCATVOLLC-UHFFFAOYSA-N 480.641 2.795 0 40 JFAB COc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)cc1S(=O)(=O)N1CCCC1 9730407 IARJKYZRKUJYBB-HNNXBMFYSA-N 489.550 2.622 0 40 JFAB C[C@@]1(CCc2ccccc2)NC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)C1=O 9753410 ALTZWTMLBOXBBX-VWLOTQADSA-N 498.605 2.743 0 40 JFAB Cc1cc(C)cc(OCC(=O)N(Cc2ccco2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1 9796578 RWIWUIPXMONMRI-UHFFFAOYSA-N 474.517 2.989 0 40 JFAB O=C(CCc1nnc2n(Cc3ccc(Cl)cc3)c(=O)c3ccccc3n12)NCCN1CCCC1 9831489 XRNFLOACTKMGSR-UHFFFAOYSA-N 478.984 2.891 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)C2)cc1 10024585 LWDVZHJZEHRHRO-GOSISDBHSA-N 498.605 2.603 0 40 JFAB O=C(Cn1nc(-c2ccco2)c2sc(N3CCOCC3)nc2c1=O)N1CCc2ccccc21 11666291 WOPVCNJGTAIRTD-UHFFFAOYSA-N 463.519 2.539 0 40 JFAB CCn1/c(=N\C(=O)[C@H]2CCCN2S(=O)(=O)c2cccs2)sc2cc(C(=O)OC)ccc21 12354677 GAHURQYFHDUNML-WGLILOHCSA-N 479.605 2.851 0 40 JFAB Cc1cc(C)c2sc(N(Cc3ccccc3)C(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)nc2c1 12629136 NNMPWXPKVDIDAJ-UHFFFAOYSA-N 488.573 2.894 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN(C)C1CCN(CC)CC1 12783605 IWLNNUVPTDYCKI-UHFFFAOYSA-N 466.648 2.615 0 40 JFAB CCOc1cc2c(cc1CNC(=O)c1cc(S(N)(=O)=O)ccc1Br)O[C@@H](C)C2 12905338 YXKAMNVVVXMHCP-NSHDSACASA-N 469.357 2.749 0 40 JFAB C[C@@H](OC(=O)C1=CN2CCS(=O)(=O)N=C2C=C1)C(=O)Nc1ccc(Oc2ccccc2)cc1 12908874 ZEGFTIBJCLVLRK-MRXNPFEDSA-N 467.503 2.847 0 40 JFAB COc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)c1 12976223 MUITXODCUKQHJZ-UHFFFAOYSA-N 460.552 2.574 0 40 JFAB C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(Cc2cc3c(cc2Br)OCCO3)C1=O 12978698 DQLBBUOJMSLZRH-FQEVSTJZSA-N 461.268 2.916 0 40 JFAB C[C@H]1CCC[C@@H](NC(=O)CN2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)[C@@H]1C 13057001 SRAOSMPBFFMRKS-FRQCXROJSA-N 472.449 2.696 0 40 JFAB O=C(CCNS(=O)(=O)c1c(Cl)cccc1Cl)OCC(=O)N1CCc2ccccc21 13074555 CIGFYMNCHSRJET-UHFFFAOYSA-N 457.335 2.794 0 40 JFAB O=C(CCC(=O)c1ccc(I)cc1)OCn1nnc2ccccc2c1=O 13147835 FEOCEHLUFSVAFU-UHFFFAOYSA-N 463.231 2.560 0 40 JFAB CC1CCC2(CC1)NC(=O)N(NC(=O)CSc1nnc([C@@H](C)Oc3ccc(F)cc3)o1)C2=O 14137352 JKWUGHJMNQVACE-BXWNDJAQSA-N 477.518 2.973 0 40 JFAB CC[C@]1(c2ccc(OC)cc2)NC(=O)N(CC(=O)Nc2ccc(N3CCCC3=O)cc2)C1=O 14163887 NZJFFXLUWVAAKK-XMMPIXPASA-N 450.495 2.618 0 40 JFAB O=C1NCCN(C(=O)c2ccc(Cl)cc2Cl)[C@H]1CC(=O)N1CCN(c2ccccc2)CC1 14607228 FIJIKXHHHQDVDM-FQEVSTJZSA-N 475.376 2.673 0 40 JFAB NC(=S)C1=C(N)n2c(s/c(=C/c3ccccc3)c2=O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1 16451032 JAVKNELOGNMKGX-UZLGTAQGSA-N 495.629 2.983 0 40 JFAB CCOc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NCCN2CCOCC2)cc1 16757342 GWCKUANXLZXFBQ-UHFFFAOYSA-N 457.556 2.573 0 40 JFAB O=c1cc(CSc2nnnn2-c2ccccc2)nc(N2CCN(c3ccc(F)cc3)CC2)[nH]1 20414469 KQQLKWLNLOTSRF-UHFFFAOYSA-N 464.530 2.504 0 40 JFAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)N(C)C)C3)cc2)c1 20461210 AVXHOQIWMKSTIH-GOSISDBHSA-N 494.639 2.561 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccncc3)c(=O)n2[C@@H]1c1ccc(OCC)c(OCC)c1 22752044 YLGSGRXMEPRMFO-LJJBLSSYSA-N 493.585 2.991 0 40 JFAB CCc1ccccc1Nc1nc(N)nc(CN2C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C2=O)n1 23657401 QDQVAMJBAKNYGS-IBGZPJMESA-N 456.510 2.904 0 40 JFAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(C)cc3)CC2)c1 24609121 DSGHOQUXELQWGY-UHFFFAOYSA-N 488.562 2.749 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2)cc1 26111133 LRCLCUCWPHZVQO-SFHVURJKSA-N 484.578 2.532 0 40 JFAB COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1C(=O)NC(C)C 26112228 VJLAWHVMGROZBE-UHFFFAOYSA-N 495.623 2.809 0 40 JFAB CN(CCOc1ccccc1Cl)C(=O)NCc1ccccc1S(=O)(=O)N1CCOCC1 32891573 KEENISHYRICJRO-UHFFFAOYSA-N 467.975 2.581 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)N2CCN(c3cc(=O)n4nc(-c5ccccc5)sc4n3)CC2)c1 32996223 XQRRDBKJGHPQRQ-UHFFFAOYSA-N 481.603 2.946 0 40 JFAB COc1cccc(CNC(=O)CSc2nc3c4cc(OC)ccc4n(C)c3c(=O)n2C)c1 33287739 MWPFBNPJKAYZOK-UHFFFAOYSA-N 452.536 2.851 0 40 JFAB O=C(CN1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)N[C@H]1CCOc2ccccc21 36397748 BOAFQSLLJKXFDT-SFHVURJKSA-N 484.405 2.940 0 40 JFAB COC(=O)c1ccc(Cn2nc(-c3ccco3)c3sc(N4CCOCC4)nc3c2=O)cc1 36685864 ZNAZCZRSTPGKCG-UHFFFAOYSA-N 452.492 2.785 0 40 JFAB COc1ccc(C)cc1N1C[C@H](C(=O)N2CCN(C(=O)c3ccccc3Cl)CC2)CC1=O 49597315 SMRTUAMQUPPOIF-QGZVFWFLSA-N 455.942 2.995 0 40 JFAB COc1ccc(CNC(=O)Cn2c(-c3ccc(Cl)cc3)nc(C)c(CCO)c2=O)cc1OC 67300689 DAISJDJAAGHUES-UHFFFAOYSA-N 471.941 2.741 0 40 JFAB COc1ccc(Cl)cc1S(=O)(=O)c1cnc(N2CCN(c3ccccc3)CC2)nc1N 67336259 HSRPLTFEJCOMSD-UHFFFAOYSA-N 459.959 2.880 0 40 JFAB COc1ccc(N2C(=O)C[C@H](Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)C2=O)c(OC)c1 102988191 FHALGFHVVKKPHZ-INIZCTEOSA-N 488.547 2.705 0 40 JFAB COc1cc(/C=C/c2ccc(OC)c(OP(=O)(O)O)c2OP(=O)(O)O)cc(OC)c1OC 143843209 GSOXMQLWUDQTNT-AATRIKPKSA-N 492.310 2.834 0 40 JFAB investigational C[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCN(C)CC2)c1)c1ccc2c(c1)OCCO2 222722856 NMAJEDAHAYQQGQ-OAHLLOKOSA-N 479.986 2.538 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 223431193 KLGYXXYTZRGOFV-LJQANCHMSA-N 482.002 2.668 0 40 JFAB COC(=O)CSc1nnc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)s1 223660300 PJPLIEGWGYWIEB-UHFFFAOYSA-N 492.604 2.946 0 40 JFAB Cc1ccccc1[C@H]1c2sc(=O)[nH]c2S[C@@H]2[C@H]3C[C@@H]([C@@H]4C(=O)N([C@H](C)C(=O)O)C(=O)[C@@H]43)[C@@H]12 245227781 PEYRPCFFNJIEBE-YNFNEMJESA-N 470.572 2.691 0 40 JFAB COC(=O)[C@H](C)[C@@H]1c2cc(Br)cc(Br)c2OC(=O)[C@H]1C(=O)OC 253608916 WTTLFVLYQYOQPQ-DIMCTHFVSA-N 450.079 2.813 0 40 JFAB Cc1cc(N(C)C)nc([C@]2(C)CCCN(C(=O)C(C)(C)NC(=O)COc3ccccc3)C2)n1 257234818 GVFRMQJNMILJGQ-RUZDIDTESA-N 453.587 2.705 0 40 JFAB CNC(=O)[C@H]1CN(CCc2ccccc2)CCN1C(=O)c1cccc(Nc2cc(C)nc(C)n2)c1 257238935 HNELSQWAKLKJFE-XMMPIXPASA-N 472.593 2.952 0 40 JFAB Cc1cccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3cccc(Cl)c3Cl)CC2=O)c1 408654636 KPUYHBDXTCLQDM-CQSZACIVSA-N 464.305 2.977 0 40 JFAB COc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2cc(C)on2)C3=O)c(OC)c1 408655494 DEIIBRWXIYKJHU-UHFFFAOYSA-N 465.418 2.596 0 40 JFAB COC(=O)c1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)cc1 409197478 GLJKHMPQOYTQSM-VCHYOVAHSA-N 454.460 2.919 0 40 JFAB CCOC(=O)N1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)CC1 409392719 TUZJYNBOLVKRRR-UHFFFAOYSA-N 481.958 2.820 0 40 JFAB COc1cc([C@@H](CC(=O)NCCCc2nnc3ccccn23)c2oc(C)cc(=O)c2O)ccc1O 524729962 PMJKEJXZKFCSMC-QGZVFWFLSA-N 478.505 2.682 0 40 JFAB biogenic Cc1ccc(N2CCC(O)(CN3CCOC[C@](O)(COc4cc(F)cc(F)c4)C3)CC2)cc1 585281817 BLRXOFZVJZNXGB-VWLOTQADSA-N 462.537 2.747 0 40 JFAB O[C@H]1CCN(Cc2cccc(OCCCn3cccn3)c2)C[C@]1(O)COc1cccc(F)c1 585282054 WXXWMRKEQWXFGG-DQEYMECFSA-N 455.530 2.868 0 40 JFAB O=C(Nc1cccc(C2=NCCN2)c1)c1cccc(C(=O)Nc2cccc(C3=NCCN3)c2)c1 1682416 CKOJKJITLSXVSX-UHFFFAOYSA-N 452.518 2.891 0 40 JFAB COc1ccc(-c2cc(=O)oc3c(C)c(OCC(=O)N4CCC(C(N)=O)CC4)ccc23)cc1 2119724 JFVRMTDJKMZQSS-UHFFFAOYSA-N 450.491 2.880 0 40 JFAB biogenic O=C(COc1ccccc1)N1C[C@@H]2C[C@H](C1)c1c(NS(=O)(=O)c3cccs3)ccc(=O)n1C2 8263747 BOGMLAQPNHELTD-DLBZAZTESA-N 485.587 2.735 0 40 JFAB biogenic,in-vitro O=C(O[C@H](C(=O)N1CCOCC1)c1ccccc1)c1ccc(S(=O)(=O)NCc2ccco2)cc1 8851117 ITXUXOMSNNAZRK-QFIPXVFZSA-N 484.530 2.515 0 40 JFAB NS(=O)(=O)c1ccc(NC(=O)Cc2csc(SCC(=O)Nc3ccc(F)cc3)n2)cc1 8852209 FZIXXFDFBAHRDW-UHFFFAOYSA-N 480.568 2.842 0 40 JFAB C[C@H](NC(=O)c1cccc(S(=O)(=O)NCc2ccco2)c1)c1ccc(-n2cncn2)cc1 9048370 NNVAQRRTOFDPER-INIZCTEOSA-N 451.508 2.830 0 40 JFAB CCc1ccccc1N1C[C@@H](c2nnc(NC(=O)CN3C(=O)c4ccccc4C3=O)s2)CC1=O 9198444 MVFBAGWWMYPKTM-HNNXBMFYSA-N 475.530 2.856 0 40 JFAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1ccc2c(c1)OCO2 9284313 CUALULRBLSOFQL-UHFFFAOYSA-N 460.508 2.776 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1 9288674 ZZEFRHPJZHDMRK-KXBFYZLASA-N 477.970 2.789 0 40 JFAB Cc1c(-n2c(/C=C3\C(=O)N[C@H]4C=CC=C[C@H]34)nc3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C 9347877 ORVCYAZRLOAZIC-CKMGQUQUSA-N 477.524 2.808 0 40 JFAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)CSc1nnc(C[C@H]2CCS(=O)(=O)C2)o1 9365954 MSKRWWDJWXPJJC-QWHCGFSZSA-N 466.610 2.968 0 40 JFAB Cc1ccccc1-n1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCC3)nnc1N1CCOCC1 9378887 DVBZKCZEBFABOO-UHFFFAOYSA-N 498.634 2.792 0 40 JFAB CCS(=O)(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)C[C@H]1c1cccc(OC)c1OC 9382145 REDRUPZGFKGZRL-SFHVURJKSA-N 467.569 2.576 0 40 JFAB COc1cc(NC(=O)CSc2nc3nccnc3c(=O)n2Cc2ccccc2OC)cc(OC)c1 9405261 FEMSOGPZICKOPA-UHFFFAOYSA-N 493.545 2.991 0 40 JFAB O=C(NCC(=O)N1CCC(C(=O)NCCc2c[nH]c3ccc(F)cc23)CC1)c1ccccc1 9419637 ULLMEQFKGRSOLG-UHFFFAOYSA-N 450.514 2.634 0 40 JFAB Cn1c(=O)c2c(SCC(=O)NC3CCCCC3)nc(-c3ccccc3Cl)nc2n(C)c1=O 9517529 MPRXXBOJBLEIBK-UHFFFAOYSA-N 473.986 2.889 0 40 JFAB CCCCn1c(=O)n(CC(=O)N[C@H]2CCCc3ccccc32)c(=O)c2c1ncn2Cc1ccco1 9548447 ZGIAZKFVKJPUDZ-NRFANRHFSA-N 475.549 2.995 0 40 JFAB Cn1cccc1[C@H]1CCCN1CC(=O)Nc1ccc(C(=O)Nc2cccc(S(N)(=O)=O)c2)cc1 9578869 RLAYFQWKXOWSIX-JOCHJYFZSA-N 481.578 2.700 0 40 JFAB Cc1nc(COc2ccccc2C(=O)N2CCN(S(=O)(=O)c3c(C)noc3C)CC2)cs1 9690624 XASNDAGXNJPDAS-UHFFFAOYSA-N 476.580 2.782 0 40 JFAB Cc1ccc(C)c(CN2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3CCc3ccccc3)CC2)c1 9714486 WCHZIPTUTHJRPW-UHFFFAOYSA-N 472.593 2.605 0 40 JFAB O=C(NCc1nnc2ccccn12)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1 9875142 CCSUIRCMOJDZFX-UHFFFAOYSA-N 455.927 2.791 0 40 JFAB CCCCn1c(N)c(N(C(=O)CN2CCCc3cc(C)ccc32)C2CCCC2)c(=O)[nH]c1=O 9952653 BGFTXGZGUNUEHO-UHFFFAOYSA-N 453.587 2.956 0 40 JFAB CCOc1ccc(C(=O)NCC(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)cc1 12685090 ZJGXXLHVICWQTN-UHFFFAOYSA-N 475.567 2.637 0 40 JFAB O=C1c2ccccc2C(=O)N1CN1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 12868915 KMOFCPXYAAQRJM-UHFFFAOYSA-N 454.335 2.553 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2Cc3ccccc3C[C@H]2C(=O)N2CCCC2)cc1 12890309 CVSFLIBJLKEFBS-DEOSSOPVSA-N 498.649 2.705 0 40 JFAB O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)c1ccc(Br)cc1F 12914999 BBXADMRVBCAVLC-UHFFFAOYSA-N 457.321 2.539 0 40 JFAB CCOC(=O)N1CCC(NC(=O)C2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)CC1 12919605 SVHSOLBMKOMWJV-UHFFFAOYSA-N 465.616 2.948 0 40 JFAB CC(=O)c1ccccc1NC(=O)[C@@H](C)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 12929257 QMRCQALQEVAGGM-QGZVFWFLSA-N 455.580 2.711 0 40 JFAB Cc1cc(Br)ccc1NC(=O)CNC(=O)c1ccc2c(c1)C[C@H](C)N2S(C)(=O)=O 12981230 WLKIDMRHBMEBCB-ZDUSSCGKSA-N 480.384 2.837 0 40 JFAB C[C@H](NC(=O)CNC(=O)c1sc2ccccc2c1Cl)c1ccc(S(N)(=O)=O)cc1 13037793 IOGOJTGJMOLLEH-NSHDSACASA-N 451.957 2.809 0 40 JFAB CN(C)S(=O)(=O)c1ccc(C(=O)CSc2nnc([C@@H]3COc4ccccc4O3)n2C)cc1 13134895 ISOUPMNJLXPNGU-IBGZPJMESA-N 474.564 2.553 0 40 JFAB O=C(NCC(=O)N(Cc1ccco1)[C@H](C(=O)NC1CCCC1)c1cccnc1)c1ccco1 13150809 XWFUOCFBJDMHFG-QFIPXVFZSA-N 450.495 2.826 0 40 JFAB O=C(CSc1nnc(NC[C@H]2CCCO2)s1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 14023131 UZDLNINYBKWBRJ-OAHLLOKOSA-N 483.641 2.644 0 40 JFAB Cc1nc(CN2CCc3c(c(C(=O)N(C)Cc4cscn4)nn3Cc3ccccc3)C2)no1 14732024 LQDZAZLCDHXEMA-UHFFFAOYSA-N 463.567 2.910 0 40 JFAB COc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 15615534 YBVPDKNDAOHDSE-UHFFFAOYSA-N 452.960 2.945 0 40 JFAB COC(=O)C1CCN(C(=O)CCc2csc(NS(=O)(=O)c3ccc(C)cc3)n2)CC1 16848573 LEEGBKLOTVKENA-UHFFFAOYSA-N 451.570 2.597 0 40 JFAB CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)sc2c1CCC2 17247179 QKQUDECELMXPDZ-ZIAGYGMSSA-N 477.608 2.647 0 40 JFAB CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCN(CC)CC3)cc2c1 19527944 BJOOHLPYVCIRSF-XMMPIXPASA-N 491.571 2.828 0 40 JFAB CCC[C@@]1(C(=O)OCC)N[C@@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21 20150730 SXLYGBGVPSJFHR-OYSWMMLKSA-N 480.517 2.716 0 40 JFAB O=C(NCc1ccncc1)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1 22534470 CKRXUDOLANYJJW-UHFFFAOYSA-N 452.374 2.702 0 40 JFAB COc1cc([C@@H](c2nnnn2Cc2ccco2)N2CCN(C3CCCC3)CC2)cc(OC)c1OC 22929603 MKMKUXAPCGTYNK-QHCPKHFHSA-N 482.585 2.990 0 40 JFAB O=C1CC2(CCCC2)C(=O)N1CN1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1 23718613 URVORRSAUKSCCB-UHFFFAOYSA-N 460.383 2.577 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(CCOc3ccc(Br)cc3)CC2)cc1OC 23845383 WPBQNAPISRQAAY-UHFFFAOYSA-N 485.400 2.852 0 40 JFAB O=C(NCc1ccc(Cn2ccnc2)cc1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 28695323 NIWBMKGEPACQDG-FQEVSTJZSA-N 456.543 2.788 0 40 JFAB CN(Cc1nc2ccccc2[nH]1)C(=O)CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1 30659239 OMYJOEZHHNNEHW-UHFFFAOYSA-N 456.446 2.789 0 40 JFAB COc1ccc(CN(C(=O)CN2CCN(c3ccccc3)CC2)S(=O)(=O)c2cccnc2)cc1 32616675 DYUVBIXUPUHAOS-UHFFFAOYSA-N 480.590 2.630 0 40 JFAB O=C(OCc1cc(=O)n2ccccc2n1)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccccc1F 32865372 QCVRSSSHNMPCCC-OAQYLSRUSA-N 493.516 2.693 0 40 JFAB COc1ccccc1N1C[C@H](C(=O)NCCN2C(=O)S/C(=C/c3ccccc3)C2=O)CC1=O 33668845 JNJNFBOWNUURAL-UOBPLZBXSA-N 465.531 2.901 0 40 JFAB COc1cc2[nH]c3c(=O)n(CC(=O)N4CCN(c5cccc(Cl)c5)CC4)cnc3c2cc1OC 35423833 OBCWAPTXLMGBJN-UHFFFAOYSA-N 481.940 2.897 0 40 JFAB CCN1C(=O)[C@@]2(c3ccccc31)[C@@H]1C(=O)N(c3sc(C)c(C)c3C(=O)OC)C(=O)[C@@H]1[C@H]1CCCN12 35843159 ZAXCYTAEYWYOIT-KYFAXANOSA-N 493.585 2.997 0 40 JFAB CCOC(=O)N1CCN(S(=O)(=O)N(C)Cc2cn(-c3ccccc3)nc2-c2ccccc2)CC1 40155833 JISSBFHHHKTACO-UHFFFAOYSA-N 483.594 2.990 0 40 JFAB O=C(NCc1ccc(F)cc1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)OCCO2 40157372 MCDRCFCSPJGLHE-NRFANRHFSA-N 470.522 2.803 0 40 JFAB Cc1ccc(S(=O)(=O)Cn2nnnc2[C@H](C(C)C)N2CCN(c3ccccc3)CC2)cc1 57671742 QUGHTILCABXQAP-QFIPXVFZSA-N 454.600 2.932 0 40 JFAB CNC(=O)c1ccn(-c2ccc(NC(=O)[C@H](NC(=O)c3c(F)cccc3F)C(C)C)cc2)n1 58172134 IHOPEOCQNHCEOT-HXUWFJFHSA-N 455.465 2.903 0 40 JFAB Cc1sc(NC(=O)CCn2cc(S(N)(=O)=O)cn2)nc1-c1ccc(OC(F)F)cc1 58343817 VCXLUVYQHHHPMV-UHFFFAOYSA-N 457.484 2.593 0 40 JFAB COc1ccccc1Cn1c(=O)c2sccc2n(CC(=O)Nc2ccc(OC)c(OC)c2)c1=O 67205539 LRCLWLQHHFTYRJ-UHFFFAOYSA-N 481.530 2.938 0 40 JFAB COc1ccccc1Cn1c(=O)c2sccc2n(CC(=O)NCc2ccc(F)cc2F)c1=O 67205658 PUONGMNXDAKCJV-UHFFFAOYSA-N 471.485 2.876 0 40 JFAB CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)CCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1 102841971 GGJPSLSHVWDEKO-SFTDATJTSA-N 473.595 2.920 0 40 JFAB CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 222892356 FWDSVHLOHHYWDT-LJQANCHMSA-N 467.591 2.812 0 40 JFAB CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O 222915039 VCTBCWWLTRAPKL-QGZVFWFLSA-N 481.565 2.717 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 223028894 GSSPUSQKUIPPHF-JOCHJYFZSA-N 459.612 2.931 0 40 JFAB CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 223496992 FRZGBPJZRYUESX-JOCHJYFZSA-N 459.612 2.683 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O 223521824 AZPGWQVOJUVMLV-INIZCTEOSA-N 496.427 2.769 0 40 JFAB CC[C@@H](C(=O)NCc1ccc(CN2CCOCC2)cc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 224568235 GODZOSBSGMBVDJ-DEOSSOPVSA-N 473.639 2.997 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 224569772 KDIXMDGLMSROCU-NRFANRHFSA-N 479.574 2.544 0 40 JFAB CCn1c(=O)sc2cc(NC(=O)CN(c3ccc4c(c3)OCO4)S(=O)(=O)CC)ccc21 225098800 MPQVXDQRVBPCGA-UHFFFAOYSA-N 463.537 2.606 0 40 JFAB COc1ccc(OC)c(N(CC(=O)NC[C@@H]2COc3ccccc3O2)S(=O)(=O)c2ccccc2)c1 225240048 XGFHQBLGXLOZGF-LJQANCHMSA-N 498.557 2.855 0 40 JFAB Cc1cccc(-c2noc(CN(C)C(=O)[C@@H](C)Oc3ccc(N(C)S(C)(=O)=O)cc3)n2)c1 225510571 TUNTXEMTBVNAOS-MRXNPFEDSA-N 458.540 2.867 0 40 JFAB O=C(CCN1C(=O)CCC1=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(Cl)cc1)CC2 225873624 SBGNTPMNHALWFU-UHFFFAOYSA-N 461.927 2.569 0 40 JFAB Cc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N([C@H](C)C(=O)O)C(=O)[C@H]54)[C@H]23)cc1 245235992 PNJWLTBJBFDYNO-KMGFHSGYSA-N 470.572 2.691 0 40 JFAB O=C(c1cccc(N2CCCCS2(=O)=O)c1)N1CCOC[C@H](Cc2cccn3nccc23)C1 257206963 BFQYHMKOPUIYDD-LJQANCHMSA-N 468.579 2.596 0 40 JFAB CNC(=O)[C@@H]1CN(C(=O)c2cccnc2Nc2cccc(OC)c2)CCN1Cc1ccccc1 257330301 XNTWULBWZQHBHI-QHCPKHFHSA-N 459.550 2.906 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(c4ccc(F)cc4)CC3)C2)cc1OC 408560277 OGAKOWUHAIJEKC-SFHVURJKSA-N 491.585 2.592 0 40 JFAB Cc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NC[C@H]4CCCO4)CC3=O)cc2)cc1C 408615818 SNJZEMBNCYBQML-AUSIDOKSSA-N 465.550 2.969 0 40 JFAB COC(=O)c1ccccc1NC(=O)CSc1nnc(CNC(=O)c2ccccc2Cl)n1C 409352122 WHYOJQAPTAAUDV-UHFFFAOYSA-N 473.942 2.916 0 40 JFAB CC(=O)N1CCN(Cc2cc(F)cc(F)c2)CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1 643913428 XABACINABGHVGG-UBFVSLLYSA-N 486.600 2.579 0 40 JFAB COc1ccccc1NC(=O)N1CCN2[C@H](C1)C(=O)N(Cc1ccccc1)C21CCOCC1 1772595347 ORZYMVAKJMPBJU-OAQYLSRUSA-N 450.539 2.762 0 40 JFAB COc1ccc(CCNC(=O)COC(=O)c2ccc(I)cc2)cc1OC 3246378 FPWNVQARIUTNGN-UHFFFAOYSA-N 469.275 2.824 0 40 JFAB CCN(CC)S(=O)(=O)c1cc(C(=O)NCCOC(=O)c2ccc3c(c2)OCO3)ccc1Cl 3275025 KQAHPPDNCLXBIH-UHFFFAOYSA-N 482.942 2.686 0 40 JFAB O=C1COc2ccc(S(=O)(=O)Nc3ccc4ncn(Cc5ccccc5)c(=O)c4c3)cc2N1 8706620 BTJSLHBTZKCWBU-UHFFFAOYSA-N 462.487 2.577 0 40 JFAB COc1ccc(C(=O)[C@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3[C@H]3C=CC=NN32)cc1OC 8738810 KQHPQMMPALRFHS-QYRPDUKASA-N 465.893 2.954 0 40 JFAB O=S(=O)(c1ccc(-c2cs/c(=N\c3ccccc3)n2CCCO)cc1)N1CCOCC1 8768313 DQAUYSZNLRAGON-FCQUAONHSA-N 459.593 2.852 0 40 JFAB COc1c(Br)cc(Br)cc1C(=O)NC(=S)Nc1nnn(CC(C)C)n1 8832982 DOHVMVSYESULSI-UHFFFAOYSA-N 492.197 2.990 0 40 JFAB Cc1ccc(S(=O)(=O)[C@H](CNS(=O)(=O)c2ccc3c(c2)OCO3)c2cccnc2)cc1 9005526 ZIOSMLRUHJURMP-OAQYLSRUSA-N 460.533 2.612 0 40 JFAB CSCc1nnc2c3ccccc3c(-c3ccc(C)c(S(=O)(=O)N(C)CCO)c3)nn12 9452764 URPXCNIKDHCNMZ-UHFFFAOYSA-N 457.581 2.729 0 40 JFAB COc1cc(C(=O)Nc2nc3ccc(S(=O)(=O)N(C)C)cc3s2)cc(OC)c1OC 9472108 JUYPLHJFDKPCLA-UHFFFAOYSA-N 451.526 2.825 0 40 JFAB Cc1nc(SCC(=O)NCCc2ccc(Cl)cc2)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1 9491934 ZWPYODMJBAFTKE-UHFFFAOYSA-N 476.002 2.559 0 40 JFAB COc1ccc([C@@H]2CCCN2C(=O)c2ccc(NC(=O)CSc3nnnn3C)cc2)c(OC)c1 9494671 QDOQMDOAJIFGRM-IBGZPJMESA-N 482.566 2.935 0 40 JFAB CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)C[C@@H]2Sc3ccccc3NC2=O)ccc1Cl 9545302 ZRWUYGINWOHPKZ-INIZCTEOSA-N 497.982 2.575 0 40 JFAB COc1ccc(OCC(=O)n2nc(C)c(S(=O)(=O)N3CCc4ccccc4C3)c2C)cc1 9569731 RPVVZWVAYZEWHG-UHFFFAOYSA-N 455.536 2.975 0 40 JFAB CCCCn1c(N)c(N(CCC(C)C)C(=O)COC(=O)c2ccc(OC(F)F)cc2)c(=O)[nH]c1=O 9584196 AHUJMFCGPYVDLU-UHFFFAOYSA-N 496.511 2.756 0 40 JFAB C[C@@H](OC(=O)/C=C/c1cccc(Br)c1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 9587368 OQSRYDOMQGHKLQ-SBKJXLNCSA-N 453.314 2.680 0 40 JFAB COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2cc(F)ccc21 9726734 QJSVXFJRYKZDGW-LNVKXUELSA-N 477.539 2.541 0 40 JFAB COc1ccccc1N1CCN(C(=O)CN2C(=O)N[C@@](C)(c3ccc4ccccc4c3)C2=O)CC1 9945388 WNGTVQGOJBQRIW-MHZLTWQESA-N 472.545 2.964 0 40 JFAB CCn1c(=O)c(=O)[nH]c2cc(C(=O)Nc3ccc(-c4csc(N5CCOCC5)n4)cc3)ccc21 10499698 FBBGJGMEVSEQHI-UHFFFAOYSA-N 477.546 2.922 0 40 JFAB C[C@@H](OC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)C(=O)Nc1ccccc1 11053025 PJYVAJOPSBTWAA-CYBMUJFWSA-N 462.432 2.930 0 40 JFAB CCCN(C(=O)CSc1nc(CC2CCCC2)n[nH]1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 11885148 CNVLWVHWBWQGOF-UHFFFAOYSA-N 497.625 2.553 0 40 JFAB CC[C@H](C(=O)NCc1ccc(F)cc1)N(CCc1ccccc1)C(=O)c1snc(C(N)=O)c1N 12472676 WRGMPWWOLBERTE-GOSISDBHSA-N 483.569 2.743 0 40 JFAB Cn1ncc2c(N3CCN(CC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)CC3)ncnc21 12485690 NZAIJXOLPMUBOH-UHFFFAOYSA-N 453.856 2.796 0 40 JFAB COc1cc2c(cc1OC)CN(C(=O)CCNS(=O)(=O)c1ccc(Br)cc1)CC2 12552981 XIWAJNKONSLKII-UHFFFAOYSA-N 483.384 2.720 0 40 JFAB CN(C1CCCCC1)S(=O)(=O)c1cccc(C(=O)N2Cc3ccccc3C[C@H]2C(N)=O)c1 12599095 XVTYVHVLSDHUNI-QFIPXVFZSA-N 455.580 2.692 0 40 JFAB COC(=O)Cn1c(SCC(=O)N2CCN(c3cccc(Cl)c3)CC2)nc2ccccc2c1=O 12610367 HVWJGQDAYZMCAQ-UHFFFAOYSA-N 486.981 2.664 0 40 JFAB COc1ccc([C@H](CNC(=O)c2ccccc2SC[C@@]2(C)NC(=O)NC2=O)N2CCCC2)cc1 12752701 VZGIHTJUZPLNOU-NBGIEHNGSA-N 482.606 2.952 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)OCc3nc(-c4cccc(OC)c4)no3)CC2)cc1 13041622 AOXWQGZFIOOXLD-UHFFFAOYSA-N 487.534 2.898 0 40 JFAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN3C(=O)c4ccccc4S3(=O)=O)cc2)cc1 13471493 UKANGVVTFGTCKB-UHFFFAOYSA-N 485.543 2.579 0 40 JFAB Cc1ccc(Cl)cc1NC(=O)Cn1c(=O)n(CC(=O)N2CCCCC2)c(=O)c2sccc21 13607349 VNFIHMHZGMCGQS-UHFFFAOYSA-N 474.970 2.838 0 40 JFAB CNC(=O)c1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)ccc1OC 13677314 HERYAUMNVPMXLQ-UHFFFAOYSA-N 489.575 2.965 0 40 JFAB O=C(CN1CCC[C@@H]1c1cccs1)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1 14067487 IWRGVFRNMDMEOH-QGZVFWFLSA-N 455.552 2.696 0 40 JFAB CSc1nc2nc(C)c(CCC(=O)NCc3nnc4ccc(C(F)(F)F)cn34)c(C)n2n1 14254714 IOOZROFPSBWRKK-UHFFFAOYSA-N 464.477 2.774 0 40 JFAB C[C@@H]1CCCC[C@H]1NC(=O)CSc1nnc(CN(c2ccccc2)S(C)(=O)=O)n1C 15019759 WZUWBTYWVMKMOM-NVXWUHKLSA-N 451.618 2.568 0 40 JFAB CCn1c(CCC(=O)Nc2ccc(C)cc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 16597772 RKMWYQWQLAQZDJ-UHFFFAOYSA-N 456.568 2.957 0 40 JFAB Cc1ccc(C)c2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)NC[C@@H]3CCCO3)cc12 19824182 FIOPDOQCSNSZEN-NRFANRHFSA-N 472.655 2.723 0 40 JFAB COCCn1nnnc1[C@@H](c1cc2c(C)ccc(C)c2[nH]c1=O)N1CCN(Cc2ccccc2)CC1 20083393 BMRNYMPMYYVDTG-RUZDIDTESA-N 487.608 2.685 0 40 JFAB CCOC(=O)N1CCC(NC(=O)c2nn(-c3ccccc3C(F)(F)F)c(C)cc2=O)CC1 21970590 NWSTZVFFNHQRPO-UHFFFAOYSA-N 452.433 2.910 0 40 JFAB COC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Cl)c3Cl)c(=O)n2[C@@H]1c1cnn(C)c1C 22713474 HWQGXXAMEGPPFV-PSSQXEACSA-N 477.373 2.757 0 40 JFAB COc1ccc(N2C(=O)C[C@H](N3CCN(Cc4ccc(Br)s4)CC3)C2=O)cc1OC 22915958 NBUHGNQVEJZPJK-INIZCTEOSA-N 494.411 2.978 0 40 JFAB CCCCn1c(N)c(N(CCC(C)C)C(=O)CSCc2c(C)noc2C)c(=O)[nH]c1=O 22987646 JQEZEKLFUJAORA-UHFFFAOYSA-N 451.593 2.836 0 40 JFAB COc1cc(CN(C)S(=O)(=O)c2cccc(S(N)(=O)=O)c2)ccc1OCc1ccccc1 23024170 ABSWFKNXJBAEJL-UHFFFAOYSA-N 476.576 2.742 0 40 JFAB C#CCOc1c(Cl)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1[N+](=O)[O-] 34807190 XHTNUXUMZPJNAP-ZSOIEALJSA-N 459.798 2.733 0 40 JFAB O=C(CN1CCN(C(=O)CCNC(=O)c2ccc(F)cc2F)CC1)Nc1ccccc1C(F)(F)F 36385874 SSVJYTODZJSWNA-UHFFFAOYSA-N 498.452 2.886 0 40 JFAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N(Cc2cc(OC)ccc2OC)c2cnn(C)c2)C1=O 48304228 DLKCQBZDBININX-SANMLTNESA-N 491.548 2.828 0 40 JFAB CCOC(=O)C1=C(CN2CCC(NC(=O)OC(C)(C)C)CC2)NC(=O)N[C@H]1c1ccccc1 57414351 KYRKQEOHYXPSPV-FQEVSTJZSA-N 458.559 2.847 0 40 JFAB CCCn1cc(C(=O)N2CCSCC2)c(S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)n1 67337837 MMFSYLMWOKIBFQ-UHFFFAOYSA-N 498.074 2.646 0 40 JFAB Cc1ccc(NC(=O)CCNS(=O)(=O)c2cc(N(C)S(C)(=O)=O)c(C)cc2C)c(C)c1 95116989 ZBVAVVCJEGVWFS-UHFFFAOYSA-N 467.613 2.623 0 40 JFAB COc1ccc(C2=NO[C@@H]3[C@H]4C[C@H]([C@@H]23)[C@H]2C(=O)N(c3ccc(OC(C)=O)cc3)C(=O)[C@@H]42)cc1OC 100204956 TVMGXNWVTCMLQN-DIZKRYSASA-N 476.485 2.804 0 40 JFAB CCOc1ccc(-c2noc(CN3N=N[C@@H]4C(=O)N(c5ccc(OC)cc5)C(=O)[C@@H]43)n2)cc1OC 101275136 JNTXIFAMFZJZFZ-VQTJNVASSA-N 478.465 2.646 0 40 JFAB COc1ccc2cc(CN(C)C(=O)COC(=O)CN3C(=O)[C@@H]4CCCC[C@H]4C3=O)ccc2c1 102896514 FLXQZGPPRDVVNU-NHCUHLMSSA-N 452.507 2.525 0 40 JFAB COCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H](C(=O)C(C)(C)C)N1c3ccc(Br)cc3C=C[C@H]21 103461380 PUVVJEGYMVFOQC-XMTFNYHQSA-N 461.356 2.896 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 222912342 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0 40 JFAB COCCNC(=O)[C@H](c1ccc(F)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C)c(C)c1 12467281 BBABXOGTTMHPNO-FQEVSTJZSA-N 499.568 2.731 0 40 JFAB CCC[C@H](C(=O)NC[C@H]1CCCO1)N(C(=O)CNS(=O)(=O)c1ccc(F)cc1)c1ccccc1 13503134 LLCLHKYNIXGKCJ-IFMALSPDSA-N 491.585 2.601 0 40 JFAB CC(=O)c1ccc(S(=O)(=O)N2CCC(c3nnc(SCCN4CCCC4)n3C)CC2)cc1 13565108 BCLYXGSTNMHAHW-UHFFFAOYSA-N 477.656 2.774 0 40 JFAB CC(=O)Nc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)NCc3ccccc3Cl)[C@@H]4C2=O)cc1 13623515 KWNJKYNMIFLICX-OOICKAIWSA-N 451.910 2.901 0 40 JFAB COc1ccc(N2C(=O)[C@H](C)CS2(=O)=O)cc1S(=O)(=O)Nc1ccccc1Br 13692381 ATPTYUCZCHANKW-LLVKDONJSA-N 489.369 2.571 0 40 JFAB C[C@H](O)CN(C[C@@H](C)O)c1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CCN(C)C3 13770961 SLJSBZQRBQOLKB-OKILXGFUSA-N 463.003 2.657 0 40 JFAB O=S(=O)(Nc1ncccn1)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1 13948405 YAIBNLAQVCVSKP-UHFFFAOYSA-N 475.371 2.902 0 40 JFAB Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)Cn1nc(-c2ccccc2)oc1=O 14092842 DYTIOAQUPBSICL-UHFFFAOYSA-N 459.300 2.671 0 40 JFAB C[C@@H]1CCCC[C@@H]1NC(=O)CSc1nnc(CN(c2ccccc2)S(C)(=O)=O)n1C 15019757 WZUWBTYWVMKMOM-WBVHZDCISA-N 451.618 2.568 0 40 JFAB O=C(NCCC(=O)N1CCN(Cc2ccc3c(c2)CCO3)CC1)c1ccc(Br)cc1 15177588 CSCNXIJCFIEFKC-UHFFFAOYSA-N 472.383 2.848 0 40 JFAB O=C(NC[C@@H]1CCCO1)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1 15638768 KEXVYALICKDTMW-IBGZPJMESA-N 471.579 2.635 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc4c(c3)OCO4)c(=O)n2[C@H]1c1ccc(OCC)cc1 16691547 WTCZLBBYCFVWBF-VZIOXZNFSA-N 492.553 2.926 0 40 JFAB CCn1cc(C(=O)N2CCN(C(=O)[C@H](C)Oc3ccccc3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 16839006 NUCMADOUZZUVJC-FQEVSTJZSA-N 499.571 2.911 0 40 JFAB CCCCn1c(N)c(N(CCOC)C(=O)CSc2nc(C)c(C)n2C2CCCC2)c(=O)[nH]c1=O 17117427 QDVAPBCGBMOPRM-UHFFFAOYSA-N 492.646 2.619 0 40 JFAB CCc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)cc2)s1 20098273 COSBMASZTZGDNP-UHFFFAOYSA-N 471.608 2.859 0 40 JFAB aggregator CCCCn1c(=O)c(CCC(=O)OCc2nn3c(=O)cc(C)nc3s2)nc2ccccc21 21603849 LXUOMCJEJPWVRA-UHFFFAOYSA-N 453.524 2.645 0 40 JFAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(NS(C)(=O)=O)c(C)c3)cc2)n1 22511204 NFDQUXBMSOWUOM-UHFFFAOYSA-N 489.579 2.826 0 40 JFAB CCn1c(CCC(=O)Nc2ccc(F)c(C(=O)OC)c2)nc2cc(S(=O)(=O)N(C)C)ccc21 26494536 MUFQPDGAOIDBPH-UHFFFAOYSA-N 476.530 2.804 0 40 JFAB CCN(CC)S(=O)(=O)c1cccc(C(=O)NCC(=O)Nc2ccc(OC(F)F)cc2)c1 26982506 MIZRJOIJNBFICY-UHFFFAOYSA-N 455.483 2.687 0 40 JFAB Cc1cccc(-c2nnc(SCC(=O)NC[C@H]3CN(Cc4ccccc4)CCO3)n2C)c1 29830478 XUOYQDAUSSDCRW-NRFANRHFSA-N 451.596 2.900 0 40 JFAB COc1ccc(-c2noc(CN3N=N[C@@H]4C(=O)N(c5ccc(F)c(F)c5)C(=O)[C@@H]43)n2)c(OC)c1 101272394 RBPSDZAAVKSKKC-ZWKOTPCHSA-N 470.392 2.525 0 40 JFAB C[C@H](OC(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12)C(=O)N[C@@H](C)[C@@H]1C[C@H]2CC[C@H]1C2 105696660 HHXKSXUHGQENAF-BWJWTDLKSA-N 477.608 2.784 0 40 JFAB COc1ccc(C(=O)N[C@H](CO)c2nnc(SCC(=O)Nc3cccc(Cl)c3C)n2C)cc1 107882951 VZFVWXKSARCRTR-GOSISDBHSA-N 489.985 2.980 0 40 JFAB CC(=O)O[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(C)=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H](OC(C)=O)C[C@]12O 123433556 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459.978 2.646 0 40 JFAB NC(=O)C[C@@]1(COc2cccc(Cl)c2)CN(Cc2cnc(N3CCCCC3)nc2)CCO1 257202118 AKODLWPCXVOTIQ-QHCPKHFHSA-N 459.978 2.646 0 40 JFAB CC(C)C(=O)N1CC[C@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)C3(C/C=C/C[C@@H]2C1)CCOCC3 257263112 LOMCAUPFBZAQPO-KPNDMDOWSA-N 481.637 2.850 0 40 JFAB Cc1cc(C)n(CC(=O)N2CC[C@H](Oc3cccc(Cl)c3)[C@@H](CC(=O)N3CCOCC3)C2)n1 257338000 YVJPXZZFOBPBAO-UGKGYDQZSA-N 474.989 2.698 0 40 JFAB CCOc1ccccc1N(CCCC(=O)N(CCc1ccccc1)[C@H](C)C(=O)NC)S(C)(=O)=O 260860666 PTWDBIQXAKPGMB-HXUWFJFHSA-N 489.638 2.837 0 40 JFAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 261004903 FTSHXCJRNFFOMB-ROUUACIJSA-N 493.601 2.932 0 40 JFAB O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1Cl)NCCCn1ccnc1 408636175 WCXBAWINKBVGBB-UHFFFAOYSA-N 488.997 2.869 0 40 JFAB Cc1cc(NC(=O)COC(=O)CN2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c(C)cc1Br 408666866 SZPPXXBDEXJKRU-BIPCEHGGSA-N 463.328 2.579 0 40 JFAB Cc1cccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c1 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LRCQVEJMOMLDPQ-UHFFFAOYSA-N 450.973 2.624 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)NCCc3cc(Cl)c4c(c3)OCCO4)cc2)C[C@@H](C)O1 12751156 XLDVOEBZDCNWGL-IYBDPMFKSA-N 494.997 2.882 0 40 JFAB CCOC(=O)c1sc2nc([C@@H](C)OC(=O)c3cnn(-c4ccccc4)n3)[nH]c(=O)c2c1C 12870631 RGHLEYGVIWNXQZ-GFCCVEGCSA-N 453.480 2.968 0 40 JFAB CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)O[C@@H](C(=O)N1CCOCC1)c1ccccc1 12909789 RNBUFEMYFAXXIK-LEWJYISDSA-N 494.997 2.786 0 40 JFAB CCOC(=O)c1ccc(OC[C@@H](O)CN(c2nccs2)S(=O)(=O)c2ccccc2)cc1 12996648 ZSOPWVAHRUVNCB-KRWDZBQOSA-N 462.549 2.955 0 40 JFAB O=C([C@@H]1COc2ccc(Cl)cc2C1)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 13006715 AXZUAQIVHPURQK-AWEZNQCLSA-N 456.898 2.702 0 40 JFAB COc1cccc(NC(=O)N2CCC(NC(=O)[C@@H](Cc3ccc(C)cc3)NC(C)=O)CC2)c1 13085029 QVGQJWSEPTZWNQ-HSZRJFAPSA-N 452.555 2.864 0 40 JFAB CCCCN(C(=O)COc1ccc2c(C)cc(=O)oc2c1)c1c(N)n(CCCC)c(=O)[nH]c1=O 13096287 QVJXFFWKVDTGHQ-UHFFFAOYSA-N 470.526 2.546 0 40 JFAB C[C@H]1CCN(C(=O)CN2CCN(S(=O)(=O)c3cccs3)CC2)c2ccccc2S1 13101457 DBOZVCKXMFBNEQ-INIZCTEOSA-N 451.639 2.972 0 40 JFAB COc1cccc(N2CCN(C(=O)COc3ccc4nc5n(c(=O)c4c3)CCCCC5)CC2)c1 13733262 RYRDSASLCIGWDA-UHFFFAOYSA-N 462.550 2.859 0 40 JFAB C[C@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)N2CC=C(c3ccccc3)CC2)C1=O 14198298 YBENAURRRPZDOF-AREMUKBSSA-N 461.518 2.931 0 40 JFAB COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)c1 15607174 HIEKGTOPISHQGE-SPEDKVCISA-N 458.580 2.867 0 40 JFAB COc1ccc(Cn2nnnc2[C@H](c2cc3cc(C)cc(C)c3[nH]c2=O)N2CCOCC2)cc1 19568203 PLAXJPOQMAQNTO-QHCPKHFHSA-N 460.538 2.610 0 40 JFAB O=C(CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2)NCCN1CCOCC1 19894397 YOIOCAUIUHLTHS-UHFFFAOYSA-N 452.502 2.802 0 40 JFAB COCCn1nnnc1[C@H](c1cc2cccc(C)c2[nH]c1=O)N1CCN(c2ccc(F)cc2)CC1 19973071 BBQYOIQTSFWCFY-QHCPKHFHSA-N 477.544 2.520 0 40 JFAB O=C1CCCN1C[C@@H](CN1CCOCC1)Sc1nc2ccccc2c(=O)n1-c1ccccc1 20023399 VDUHPBPDDRUJRO-HXUWFJFHSA-N 464.591 2.801 0 40 JFAB CCCCc1ccc(N2C(=O)[C@@H]3[C@H](CC(N)=O)N[C@@]4(C(=O)Nc5c4ccc(Cl)c5C)[C@@H]3C2=O)cc1 20611056 FEFACXBMORQQRK-DOWOIAEBSA-N 494.979 2.791 0 40 JFAB biogenic Cc1ccc(NC(=O)CN2CCN(C(=O)c3occc3CS(=O)(=O)c3ccccc3)CC2)cc1 22024047 RLKZVMYJSSTDGD-UHFFFAOYSA-N 481.574 2.958 0 40 JFAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)N1C[C@H](C(=O)N(C)C)Oc2ccccc21 32810439 FBRWTDGLGRWIPB-QGZVFWFLSA-N 476.459 2.575 0 40 JFAB C[C@]12CCC(=O)N1[C@@H](C(=O)NCCN1C(=O)S/C(=C\c3ccccc3Cl)C1=O)CS2 32990983 XZZGSDICZHXPAY-XQPYCYOESA-N 465.984 2.947 0 40 JFAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)[C@@H]2CC(=O)N([C@@H](C)c3ccccc3)C2)CC1 36385145 MUAJSLDFZLGZBT-JTHBVZDNSA-N 462.594 2.996 0 40 JFAB Cc1cc(C(=O)Nc2ccc([C@H]3OCC(=O)N(Cc4ccc(F)cc4)[C@@H]3CO)cc2)nn1C 72321428 ZZXDNPKGEBUAGU-FYYLOGMGSA-N 452.486 2.581 0 40 JFAB biogenic,in-vitro CS(=O)(=O)N1CCCc2ccc(NC(=O)C(=O)NCC[C@H](O)c3cccc4ccccc34)cc21 77118837 LVKVBBNCOPNUAM-QHCPKHFHSA-N 481.574 2.730 0 40 JFAB CO[C@]1(CNC(=O)C(=O)Nc2ccc3c(c2)CCCN3C(=O)c2cccs2)CCSC1 96097749 FQZUGEOUSSKYBB-QFIPXVFZSA-N 459.593 2.918 0 40 JFAB CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1ccc(C(=O)O)cc1 145772241 JPFUWQYKJOQLLM-UHFFFAOYSA-N 453.524 2.965 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 222840443 KNHQEDVCDYDQNU-SFHVURJKSA-N 475.611 2.748 0 40 JFAB CC[C@@H](NC(=O)[C@@H](C)Oc1ccc(N(C)S(C)(=O)=O)cc1)c1ccc(S(C)(=O)=O)cc1 223115636 XNGSOXDNTQPXBP-FOIQADDNSA-N 468.597 2.521 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 224768217 LYTCVJZDWBFBKR-FQEVSTJZSA-N 459.612 2.867 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)N(CC(=O)NCCSc2ncn[nH]2)Cc2ccccc2)c1 225935515 VFSKCPVRRXPCSL-UHFFFAOYSA-N 459.597 2.521 0 40 JFAB CCOc1ccccc1N(CCCC(=O)N(Cc1ccccc1F)[C@H](C)C(=O)NC)S(C)(=O)=O 260749037 BLHSJABYRCAHLL-GOSISDBHSA-N 493.601 2.934 0 40 JFAB CSCC[C@@H](C(=O)Nc1ccc(Cn2cncn2)cc1)n1c(O)nc2ccccc2c1=O 524732318 KDBSZZVJNNVFMF-IBGZPJMESA-N 450.524 2.675 0 40 JFAB CC(C)N1CC(=O)NCCCCCOc2ccc(CCC(=O)NC3CCN(C)CC3)cc2C1 643576356 YMIOVXJYDLTHEL-UHFFFAOYSA-N 458.647 2.719 0 40 JFAB CCOC(=O)c1c(NC(=O)COC(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)sc2c1CCCC2 941721 FHMBMJQATLGVKB-ZDUSSCGKSA-N 484.530 2.970 0 40 JFAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 3378961 XUODEODMJCHPEA-UHFFFAOYSA-N 462.524 2.632 0 40 JFAB COc1ccc2cc(CN(CCCN3CCOCC3)Cc3nnnn3C3CCCCC3)c(=O)[nH]c2c1 8582479 SWBVZEZOKMCZLC-UHFFFAOYSA-N 495.628 2.753 0 40 JFAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)CSc1nnc(C(F)(F)F)n1N 8883955 FNUSRIQCGANPRC-UHFFFAOYSA-N 490.817 2.872 0 40 JFAB Cc1ccccc1Nc1nnc(SCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)s1 8965782 KBZYIZATLCZNER-UHFFFAOYSA-N 460.585 2.664 0 40 JFAB C[C@@H](Sc1nnc(COc2ccc(Cl)cc2)n1N)C(=O)NC(=O)NC1CCCCC1 8965946 QBKNGAIOJBRMQN-GFCCVEGCSA-N 452.968 2.863 0 40 JFAB O=C(CCCCCCCCC(=O)OCCNC(=O)c1cccnc1)OCCNC(=O)c1cccnc1 9090510 XMPRXWJNQBZWGS-UHFFFAOYSA-N 498.580 2.844 0 40 JFAB CCn1c(CN2CCCCCC2=O)nnc1SCC(=O)Nc1ccc(N2CCOCC2)cc1 9111770 IDDQOAVIIOVDOL-UHFFFAOYSA-N 472.615 2.768 0 40 JFAB COc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccccc3)c(N)n2)c(OC)c1 9152079 MSRNXMUFHNXDCI-UHFFFAOYSA-N 460.537 2.640 0 40 JFAB O=C(CSc1nnc(NC[C@@H]2CCCO2)s1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9254347 PUMHMOSXASBDFX-HNNXBMFYSA-N 483.641 2.644 0 40 JFAB CCN1C(=O)N(CC)C(=O)C2(Cc3ccccc3N3CCN(c4ccccc4F)C[C@@H]32)C1=O 9429947 WNHSIQXKDFLBED-OAQYLSRUSA-N 450.514 2.894 0 40 JFAB CCOC(=O)N1CCN(C(=O)COc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)CC1 9482944 JJNVVAYXGWJPIA-UHFFFAOYSA-N 452.463 2.845 0 40 JFAB biogenic CCN(CC)C1=NC(=O)[C@H](CC(=O)Nc2cccc(C(=O)NC[C@@H](O)c3ccccc3)c2)S1 9536987 GCOWSSAMBBAIET-UXHICEINSA-N 468.579 2.818 0 40 JFAB COc1ccc(C(=O)Nc2ccc3c(c2)NC(=O)[C@H](C)O3)cc1S(=O)(=O)NCCc1ccccn1 9547698 LQWDVMZGXOQNKS-HNNXBMFYSA-N 496.545 2.583 0 40 JFAB CN(CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)Cc1ccccc1N1CCCCC1 9643425 KPNRNPLXRJRDKD-UHFFFAOYSA-N 486.638 2.768 0 40 JFAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NC(=O)c3nn(C)c(=O)c4ccccc34)cc2)C1 9646212 APRIFFLTOJZVSA-HOTGVXAUSA-N 454.552 2.852 0 40 JFAB O=C(NCc1cccnc1)C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2 9708749 MXQQTOIOFJEMDB-UHFFFAOYSA-N 456.549 2.540 0 40 JFAB Cc1ccc(C(=O)NCc2ccccc2CN2CCCC2)cc1S(=O)(=O)N1CCOCC1 9742559 SUUVXCLGCFGTHL-UHFFFAOYSA-N 457.596 2.542 0 40 JFAB Cc1cc(C(=O)COC(=O)[C@@H](C)NC2=NS(=O)(=O)c3ccccc32)c(C)n1Cc1ccco1 9988085 MOINZRCPNAZLGB-OAHLLOKOSA-N 469.519 2.599 0 40 JFAB O=C(CN1C[C@H](C(=O)N2CCOCC2)Oc2ccccc21)Nc1ccccc1Br 12538442 QGMOIYYUGGRYMP-LJQANCHMSA-N 460.328 2.514 0 40 JFAB COc1ccc(C(=O)N[C@@H](C)c2ccc(-n3cncn3)cc2)cc1S(=O)(=O)NC1CCCC1 12568641 UHYYAILDUYRVKR-INIZCTEOSA-N 469.567 2.988 0 40 JFAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)C1=O 12759399 ODIXAIFMYPVKCR-SANMLTNESA-N 492.601 2.712 0 40 JFAB COc1ccccc1N(CCC(N)=O)C(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1C 12784396 RQMYDYZMLOWPRM-UHFFFAOYSA-N 459.568 2.700 0 40 JFAB O=C(CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O)Nc1ccccc1C(=O)NCCc1ccccc1 13116245 OZCJZKRDPWYTOH-NDEPHWFRSA-N 498.539 2.827 0 40 JFAB Cc1ccc(S(=O)(=O)NCC(=O)N(Cc2ccco2)[C@H](C(=O)NC2CCCC2)C(C)C)cc1 13502923 HKNXOFQGTCCFJT-QHCPKHFHSA-N 475.611 2.979 0 40 JFAB CCCCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NCCOC)c1cccc(OC)c1 13508996 XDUVXIQVDBQQPA-QHCPKHFHSA-N 453.543 2.573 0 40 JFAB CCCNS(=O)(=O)c1cc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)ccc1OC 14291977 XCMREGYXEZCMRO-JXMROGBWSA-N 457.596 2.855 0 40 JFAB CC(=O)Nc1ccc(NC(=O)C(=O)NC[C@@H](c2cccnc2)N2CCc3ccccc3C2)cc1 15882620 HUPLVFKRUNQLOT-DEOSSOPVSA-N 457.534 2.894 0 40 JFAB NC(=S)C1=C(N)n2c(s/c(=C/c3ccccc3)c2=O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1 16451034 JAVKNELOGNMKGX-ICFXLVBESA-N 495.629 2.983 0 40 JFAB Cc1cc(C)cc(OCc2nnc(SCC(=O)Nc3ccc(C(=O)N(C)C)cc3)n2N)c1 18744142 ZYPOWMMATOFJSA-UHFFFAOYSA-N 454.556 2.620 0 40 JFAB COc1ccc([C@@H](c2nnnn2C[C@@H]2CCCO2)N2CCN(c3ccc(F)cc3)CC2)cc1 19553444 XLBJPZXKSGOWDV-GOTSBHOMSA-N 452.534 2.911 0 40 JFAB CCCCc1ccc(N2C(=O)[C@@H]3[C@H](CC(N)=O)N[C@@]4(C(=O)Nc5c(Cl)cc(C)cc54)[C@@H]3C2=O)cc1 20610483 RPMGTRBJSCHNNU-DOWOIAEBSA-N 494.979 2.791 0 40 JFAB biogenic Cc1c(C)c2c(OCC(=O)NCCCN3CCOCC3)cc3c(c2oc1=O)CCC(C)(C)O3 20757102 WGYKBNOOIYHDNH-UHFFFAOYSA-N 458.555 2.731 0 40 JFAB biogenic COc1ccc2cc(CN(C)C(=O)CN3CCN(Cc4cc(=O)n5ccsc5n4)CC3)ccc2c1 22801901 KHRCBMVKQVJJBW-UHFFFAOYSA-N 491.617 2.694 0 40 JFAB COc1ccc(-c2noc(CN3N=N[C@H]4C(=O)N(c5ccc6c(c5)CCC6)C(=O)[C@@H]43)n2)cc1OC 23126620 DCRZDHYDOCHPFL-NHCUHLMSSA-N 474.477 2.736 0 40 JFAB CCOc1ccc(-c2noc(Cn3c(=O)n(CCCOC)c(=O)c4ccccc43)n2)cc1OC 23126702 MAELKJBHUPJCIG-UHFFFAOYSA-N 466.494 2.705 0 40 JFAB O=C(C1=NN(c2ccccc2)C(=O)CC1)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@@H]1CCCO1 24041761 CPMAPLODVWVFEF-SFHVURJKSA-N 459.506 2.614 0 40 JFAB COC(=O)c1ccccc1NC(=O)CSc1nn2c(=O)c(Cc3ccccc3)nnc2s1 27526524 ZXZMPIZJGPWYNM-UHFFFAOYSA-N 467.532 2.654 0 40 JFAB O=C(COc1cccc(Br)c1)N1CCC(NS(=O)(=O)c2cccs2)CC1 30999657 LXNUOXALIVBQDJ-UHFFFAOYSA-N 459.387 2.859 0 40 JFAB COc1ccc(/C=C(\NC(=O)c2ccc(OC)c(OC)c2)C(=O)NCCCn2ccnc2)cc1 33432379 DQNAOVHMYFZNPO-QNGOZBTKSA-N 464.522 2.886 0 40 JFAB Cc1ccc(-c2csc3ncn(CC(=O)N4CCN(CC(=O)N5CCCCC5)CC4)c(=O)c23)cc1 35308001 KMJDAVNZJJABLM-UHFFFAOYSA-N 493.633 2.590 0 40 JFAB CC(C)[C@@H](NC(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)C(=O)NCc1ccco1 36569785 ABVVFCJPYSUIBA-OAQYLSRUSA-N 451.527 2.569 0 40 JFAB CCOc1ccc(NC(=O)COc2ccc([C@H]3CC(=O)N=C4NC=NN43)cc2OCC)cc1 38188031 ZJUILCXRUMMTMI-GOSISDBHSA-N 451.483 2.677 0 40 JFAB COc1ccc(NC(=O)C2=NN(c3ccccc3)[C@H](C(N)=O)C2)cc1OCc1cn2ccccc2n1 40152481 ZFPVXHGRFTXSGZ-NRFANRHFSA-N 484.516 2.981 0 40 JFAB COCCn1c(N)c(N(Cc2ccccc2)C(=O)COc2ccc(Cl)cc2Cl)c(=O)[nH]c1=O 89420269 UWQRHSCFXDWJJT-UHFFFAOYSA-N 493.347 2.684 0 40 JFAB CS(=O)(=O)c1ccc(Oc2ccc(NC(=O)CS[C@H]3CCS(=O)(=O)C3)cc2)cc1 95959471 OYNZUFDKKZYKKT-KRWDZBQOSA-N 455.579 2.741 0 40 JFAB CCOC(=O)C(=O)Nc1cccc(C(=O)c2cc3c(CN4CCOCC4)cnc(C)c3o2)c1 96231702 QWNUWAJFLJXPNX-UHFFFAOYSA-N 451.479 2.701 0 40 JFAB CCn1c(=O)c2c(=S)[nH]c(-c3cccc(S(=O)(=O)N(C)C)c3)nc2n(Cc2ccccc2)c1=O 102979499 IWYNHRNQCNHAQW-UHFFFAOYSA-N 497.602 2.601 0 40 JFAB O=S1(=O)CC[C@@H](N(CCCN2CCOCC2)S(=O)(=O)c2ccc(C3CCCCC3)cc2)C1 104894464 YKEMSXIOFBCAKL-JOCHJYFZSA-N 484.684 2.634 0 40 JFAB CN(C)S(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NC(C)(C)C)c1ccccc1F 216284306 RJEONSDTCIFUHO-UHFFFAOYSA-N 450.536 2.606 0 40 JFAB CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 222923987 AKRWCVTYQHBZSX-OAQYLSRUSA-N 489.638 2.836 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 223607333 FGZQYFDOCHVFKW-FQEVSTJZSA-N 459.612 2.931 0 40 JFAB CCOc1ccccc1N(CCCC(=O)N(Cc1ccccc1F)[C@@H](C)C(=O)NC)S(C)(=O)=O 225438069 BLHSJABYRCAHLL-SFHVURJKSA-N 493.601 2.934 0 40 JFAB COc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O 225583782 UCQGCAJQAFCDGH-KRWDZBQOSA-N 479.574 2.542 0 40 JFAB Cc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NC[C@@H]4CCCO4)CC3=O)cc2)cc1 408614546 DNBYFEHWVLELLM-GCJKJVERSA-N 451.523 2.661 0 40 JFAB CCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(NC(C)=O)cc2)cc1 408665052 SLPOPPYAXKHHLY-UHFFFAOYSA-N 455.467 2.722 0 40 JFAB Cc1nc(CN2CC[C@@]3(CN(C(=O)c4cc[nH]n4)C[C@H]3c3cn(C(C)C)cn3)C2=O)cs1 585106475 SIQIMSCHNUCAJE-JTSKRJEESA-N 453.572 2.611 0 40 JFAB CC(C)C[C@@H]1NC(=O)C2(CCCCOC[C@@H](C)NC1=O)CCN(Cc1cscn1)CC2 643576613 WDYBOSFDBQEOTM-QUCCMNQESA-N 450.649 2.961 0 40 JFAB C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCN(C)C3)cc1 3006949 XFQRGHCGFKKSOH-CQSZACIVSA-N 476.624 2.650 0 40 JFAB O=C(COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1cccc2ccccc12 3319455 RQNLGBQXQYBGKC-UHFFFAOYSA-N 482.558 2.975 0 40 JFAB COc1ccc(-c2nnn(CC(=O)N(c3ccccc3)[C@H](C)C(=O)NCCC(C)C)n2)cc1OC 6134066 DRVNEBBPPZEJDL-GOSISDBHSA-N 480.569 2.941 0 40 JFAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)c1snc(C(N)=O)c1N 6820994 QKILFRZBFRCKBF-OAHLLOKOSA-N 463.991 2.957 0 40 JFAB CC(=O)c1c(C)n(S(C)(=O)=O)c2ccc(N(C(=O)C3CCCCC3)S(C)(=O)=O)cc12 8753919 WSDDYXQVPIQERV-UHFFFAOYSA-N 454.570 2.833 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(NC3=CC(=O)N(c4ccc(Cl)cc4)C3=O)CC2)cc1 8771775 BJJFYLJWYQXXAU-UHFFFAOYSA-N 475.954 2.549 0 40 JFAB O=C(CN1C(=O)NC2(CCCCCC2)C1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 9207124 UERUPWLUMFRNPI-UHFFFAOYSA-N 452.477 2.999 0 40 JFAB 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2.961 0 40 JFAB COc1ccc(-n2nnnc2SCC(=O)N(C)c2ccccc2C(=O)NCc2ccco2)cc1 9155548 LMFKHOCPBQMLMH-UHFFFAOYSA-N 478.534 2.949 0 40 JFAB COC(=O)c1ccccc1NC(=O)Cn1ccn2nc(-c3ccc(OC)c(OC)c3)cc2c1=O 9321275 VBAWVYITXZKJRW-UHFFFAOYSA-N 462.462 2.606 0 40 JFAB CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nnc(-c3ccncc3)n2C2CC2)C1=O 9365033 RSOCNGCCXYNONK-HSZRJFAPSA-N 477.550 2.656 0 40 JFAB CCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(CC)CC)cc3)c2C(N)=O)C1 9391460 WAPFNFKMXSJZOM-UHFFFAOYSA-N 464.613 2.508 0 40 JFAB CCOc1cc2c(cc1CNC(=O)CSc1ccc(S(=O)(=O)N3CCCC3)cn1)O[C@@H](C)C2 9416581 LJBWRLCYAGRVFA-INIZCTEOSA-N 491.635 2.997 0 40 JFAB COc1ccc([C@H]2CC(=O)N(CC(=O)N3CCCC3)c3ccccc3S2(=O)=O)cc1OC 9416665 LNEAJYXNEOMQMZ-OAQYLSRUSA-N 458.536 2.578 0 40 JFAB COc1ccc2nc(SCC(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4C)CC3)[nH]c2c1 9468625 WVYYLZOFWIEWCX-UHFFFAOYSA-N 474.608 2.814 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2cc3c(C)nn(CC(C)C)c3s2)CC1 9512969 ISBCXXASWDSKPW-UHFFFAOYSA-N 465.601 2.814 0 40 JFAB COc1ccc(Cl)cc1N([C@H](C)C(=O)Nc1ccccc1C(=O)N1CCOCC1)S(C)(=O)=O 9699596 DKVFJGLJEZDVRN-OAHLLOKOSA-N 495.985 2.614 0 40 JFAB O=C(CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1 9712199 UIKQDEZCGGTAQC-SANMLTNESA-N 486.532 2.840 0 40 JFAB Cc1cc(F)ccc1S(=O)(=O)N1CCCC[C@H]1CCNC(=O)C(=O)NCc1ccccc1 9749593 ROEWXWLELHSFRE-FQEVSTJZSA-N 461.559 2.500 0 40 JFAB COc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)S(C)(=O)=O 9971979 BUKNBDWKOUCULG-UHFFFAOYSA-N 495.623 2.665 0 40 JFAB COc1ccc(S(=O)(=O)c2c(C)cc(C)n(CC(=O)Nc3cc(OC)ccc3OC)c2=O)cc1 12415760 MSQAFBZSQBPRQN-UHFFFAOYSA-N 486.546 2.962 0 40 JFAB CCOc1nn(CC)cc1-c1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)n1CCOC 12874894 XGAFNXUVRKWHEV-UHFFFAOYSA-N 474.543 2.666 0 40 JFAB COc1cc2c(c3oc(=O)c(CCC(=O)N4CCC(C(N)=O)CC4)c(C)c13)CCC(C)(C)O2 12892830 UDYJSXNNWHMWCE-UHFFFAOYSA-N 456.539 2.870 0 40 JFAB biogenic COC(=O)c1cccc2c1CCCN2C(=O)c1ccc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)cc1 12919259 YCEALYPQURMREG-IRXDYDNUSA-N 472.563 2.864 0 40 JFAB O=C(NC[C@@H](c1cccs1)N1CCCC1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 13069496 DVSBGSQVCKEQER-SFHVURJKSA-N 484.043 2.989 0 40 JFAB Cc1sc2nc(CN3CCOCC3)nc(N3CCN(S(=O)(=O)c4ccccc4)CC3)c2c1C 13117617 APWYNYDJVAANLI-UHFFFAOYSA-N 487.651 2.651 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2)C[C@@H](C)O1 13121586 UBDGKAUSRQGPCK-HDICACEKSA-N 498.605 2.605 0 40 JFAB CCOC(=O)CN(C(=O)CCC(=O)Nc1cc(C)on1)[C@H](C(=O)NC1CCCC1)c1ccccc1 13505714 CHZYUESMUPFWHT-DEOSSOPVSA-N 484.553 2.894 0 40 JFAB COc1ccc(N2C(=O)[C@H](C)CS2(=O)=O)cc1S(=O)(=O)N(Cc1ccccc1)C(C)C 13725916 MASYIUDSCQJMNQ-MRXNPFEDSA-N 466.581 2.607 0 40 JFAB O=C(Nc1ccccc1)C1CCN(CC(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)CC1 14017728 REHXXPPFATUVDM-QHCPKHFHSA-N 469.607 2.553 0 40 JFAB Cc1cccc(NC(=O)CNC(=O)c2ccc(Cl)c(S(=O)(=O)NC[C@H]3CCCO3)c2)c1C 14200103 KOADSVGSJDRQOT-QGZVFWFLSA-N 479.986 2.783 0 40 JFAB CS(=O)(=O)N1CCc2cc(C(=O)CSc3nnc(-c4ccncc4)n3C3CC3)ccc21 14227782 JUBMPZJOFQCIOT-UHFFFAOYSA-N 455.565 2.972 0 40 JFAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CCn2[nH]c(=O)c3ccccc3c2=O)c1 14228601 OKMCEBWCVQRYSP-UHFFFAOYSA-N 478.530 2.544 0 40 JFAB O=C([C@@H]1COc2ccc(Cl)cc2C1)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1 16496884 ZNKWZQKGTZPDPY-AWEZNQCLSA-N 456.898 2.702 0 40 JFAB C[C@@H](C(=O)Nc1ccc(S(N)(=O)=O)cc1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 16565674 QMIDBQYTTIBRMN-LBPRGKRZSA-N 491.923 2.550 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1 16960423 PHVBLXKNIVWTSF-UHFFFAOYSA-N 479.624 2.601 0 40 JFAB CS(=O)(=O)NCCc1ccc(C(=O)NCCNc2ncc(C(F)(F)F)cc2Cl)cc1 18216090 WYDZYDGEJYFXCE-UHFFFAOYSA-N 464.897 2.687 0 40 JFAB O=C(NCc1ccc(CN2CCOCC2)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 18217493 XDMGPTAMYBOAOF-UHFFFAOYSA-N 478.014 2.887 0 40 JFAB CCOC(=O)c1c(C)oc2ncn(CC(=O)Nc3ccccc3I)c(=O)c12 19432433 YWSVYZNDCTVMJO-UHFFFAOYSA-N 481.246 2.718 0 40 JFAB C[C@@H]1CN(Cc2csc(NC(=O)[C@@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)n2)C[C@@H](C)O1 22297536 XZEPHGSNGWVBTI-BZUAXINKSA-N 472.567 2.515 0 40 JFAB CCc1ccccc1NC(=O)CN1CCN(CC(=O)Nc2ccc3c(c2)OCCCO3)CC1 22787304 BBXMUCORNVWHON-UHFFFAOYSA-N 452.555 2.605 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NCc2nnc3n(CC)c(=O)c4ccccc4n23)c1 23057900 FWNGARUJZCCRCP-UHFFFAOYSA-N 484.582 2.715 0 40 JFAB CSCC[C@H](C(=O)Nc1ccc(N2CCN(C)CC2)cc1)N1C(=O)c2ccccc2C1=O 23134588 JPUDQSNZABNXSK-OAQYLSRUSA-N 452.580 2.795 0 40 JFAB CCOC(=O)c1cnc(SCC(=O)Nc2cccc(I)c2)nc1N 25212300 SNUAFYBRNGNJKM-UHFFFAOYSA-N 458.281 2.571 0 40 JFAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 25966270 UXYGVHITNHHICT-HNNXBMFYSA-N 471.501 2.730 0 40 JFAB CCOC(=O)c1c(NC(=O)CNc2ccc3c(c2)OC(F)(F)O3)sc(C(=O)NC)c1C 30504156 MOESUCBIFNZBJR-UHFFFAOYSA-N 455.439 2.965 0 40 JFAB COc1ccc(CNC(=O)C2CCN(S(=O)(=O)Cc3ccc(C)cc3)CC2)c(OC)c1OC 44838608 CXQLOVDCEVARJN-UHFFFAOYSA-N 476.595 2.879 0 40 JFAB O=C(NCC(=O)N1CCN(Cc2ccccc2)CC1)[C@H]1c2ccccc2C(=O)N1Cc1ccccc1 48310869 PEJBWNXTRABNDE-HHHXNRCGSA-N 482.584 2.844 0 40 JFAB COc1ccc(CNC(=O)C(=O)NC[C@@H](c2ccco2)N2CCN(c3ccc(F)cc3)CC2)cc1 56945510 DTIOVYMVBNVNNV-QHCPKHFHSA-N 480.540 2.723 0 40 JFAB COc1cc(NC(=O)Cn2nc3n(Cc4ccc(C)cc4)c(=O)c4ccccc4n3c2=O)cc(OC)c1 64580783 ZIZOTVCHQWCONV-UHFFFAOYSA-N 499.527 2.824 0 40 JFAB COc1ccc(-c2csc(NC(=O)CN3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)n2)cc1 95958133 HSAXZBQGFNLXNL-UHFFFAOYSA-N 490.582 2.903 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1 222886964 YAAJWUXJGWLMKA-QGZVFWFLSA-N 475.586 2.752 0 40 JFAB COc1cccc(OCCNC(=O)[C@H](C)N(c2cc(Cl)ccc2OC)S(C)(=O)=O)c1 224012387 UZQUCFFPEZIXTR-AWEZNQCLSA-N 456.948 2.707 0 40 JFAB CS(=O)(=O)N(CCCC(=O)N1CCN(c2ccccc2F)CC1)c1ccc(F)c(F)c1 225006238 LRAVENVNFOBXFV-UHFFFAOYSA-N 455.502 2.999 0 40 JFAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCSc2nc(C)n[nH]2)Cc2ccccc2)cc1 226064537 ACBZAZSXBBRVEJ-UHFFFAOYSA-N 489.623 2.611 0 40 JFAB Cc1cc(NC(=O)[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4F)[C@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@@]2(C)O4)no1 245230546 UGZBXOLTQWMBEM-GHHRIJHVSA-N 496.539 2.716 0 40 JFAB Cc1c(Cl)cccc1NC(=O)COc1ccc(N2C[C@@H](C(=O)NC[C@H](C)O)CC2=O)cc1 408616473 ZCFYHXSWAIAEIR-HOCLYGCPSA-N 459.930 2.516 0 40 JFAB CCOC(=O)N1CCN(C(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(OCC)cc2)CC1 408636458 QMHOHZVJTJCDSM-UHFFFAOYSA-N 481.615 2.709 0 40 JFAB COc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(C(=O)OC(C)C)cc3)C2)c(OC)c1 408657932 QDNUTVHIIWBYHZ-KRWDZBQOSA-N 484.505 2.804 0 40 JFAB O=C(CN1C(=O)N/C(=C\c2ccc(O)c(I)c2)C1=O)Nc1ccc(F)cc1 408961406 BZQKFABDSYPFMO-ZSOIEALJSA-N 481.221 2.667 0 40 JFAB CCn1nc(C(=O)N(C)CCC[C@H]2C(=O)N(C)CCCCc3ccccc3OCC(=O)N2C)cc1C 643560181 BIJRGFVTAVPEFQ-QHCPKHFHSA-N 497.640 2.764 0 40 JFAB O=S(=O)(c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1)N1CCCCC1 1362887 JAXKYNALHUFPBM-UHFFFAOYSA-N 467.588 2.511 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)cc3)c(=O)n2[C@@H]1c1ccccc1OC 2259723 ULMCTRDJYALFDM-LJJBLSSYSA-N 492.553 2.732 0 40 JFAB Nc1nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)[nH]c(=O)c1NC(=O)c1ccco1 2712528 SUDISJDQJJBIOQ-UHFFFAOYSA-N 453.402 2.947 0 40 JFAB O=C(COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)Nc1ccccc1OC(F)F 3278818 HSVPPUBLQIDEBR-UHFFFAOYSA-N 474.507 2.932 0 40 JFAB CCCCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2cc(S(N)(=O)=O)ccc21 3372092 MUPWVAPZRWRMTK-UHFFFAOYSA-N 476.580 2.621 0 40 JFAB CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(Cl)nc2)sc(C(=O)N(C)C)c1C 3529620 KYVKYGVJJZHPQW-UHFFFAOYSA-N 453.904 2.779 0 40 JFAB CCCCOC(=O)N1CCOCCOCCN(C(=O)OCCCC)CCOCCOCC1 4327451 GUPJBGSLJRKKIS-UHFFFAOYSA-N 462.584 2.544 0 40 JFAB Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2ccccc2I)cc1 8626026 GWOANQSZWLYKEW-UHFFFAOYSA-N 487.315 2.945 0 40 JFAB CC(C)CCNC(=O)CN(C(=O)CCC(=O)Nc1ccccn1)c1ccc2c(c1)OCCO2 8677130 BLFMPSSMNVLEDT-UHFFFAOYSA-N 454.527 2.767 0 40 JFAB CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)CNCCCN1CCOCC1 8955389 RNJCIHBIXZBHLT-UHFFFAOYSA-N 461.584 2.851 0 40 JFAB Cc1cccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)n2)c1 9129831 SFOKCWJNIMLBJY-UHFFFAOYSA-N 452.536 2.968 0 40 JFAB Cc1nc(-c2ccc(F)cc2)c(CC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)s1 9254272 QONXTGLAIBPFFW-UHFFFAOYSA-N 479.537 2.944 0 40 JFAB COC(=O)C1=C(N)Oc2[nH]nc(C)c2[C@]12C(=O)N(Cc1ccccc1Cl)c1ccccc12 9308269 VNBLQYZRYIJYMN-QHCPKHFHSA-N 450.882 2.940 0 40 JFAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCc3nc4ccccc4s3)c2)CC1 9492927 CDHPZVYXCHOHBP-UHFFFAOYSA-N 459.549 2.506 0 40 JFAB Cc1c(-c2ccccc2)oc2c(C(=O)OCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)cccc2c1=O 9545930 HRCKNLABSOCSBL-KRWDZBQOSA-N 469.515 2.571 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1C(=O)CC2(CCCCC2)C1=O 9594673 KJFPEFZCJCZHAS-UHFFFAOYSA-N 491.610 2.908 0 40 JFAB Cc1ccc(-c2csc3ncn(CC(=O)N(C4CC4)[C@H]4CCS(=O)(=O)C4)c(=O)c23)cc1 9949428 DKJLROQGRQJVCB-KRWDZBQOSA-N 457.577 2.612 0 40 JFAB Cc1cnc2c(c1SCC(=O)N1CCC(Cc3ccccc3)CC1)c(=O)n(C)c(=O)n2C 10216265 JPTWACXXTIFUDH-UHFFFAOYSA-N 452.580 2.514 0 40 JFAB O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1nc2ccccc2nc1N1CCCC1 10913412 HPJDXTRAWWSSCF-UHFFFAOYSA-N 495.605 2.822 0 40 JFAB CCCCn1c(N)c(N(CCC)C(=O)CCc2c(C)nc3c(c(C)nn3C)c2C)c(=O)[nH]c1=O 11374084 KYKKFRSAAAMUES-UHFFFAOYSA-N 469.590 2.502 0 40 JFAB O=C(c1ccc(F)cc1)N1CCC[C@H](C(=O)N2CCC(NS(=O)(=O)c3cccs3)CC2)C1 11451974 MERMNFVXURYZNL-KRWDZBQOSA-N 479.599 2.709 0 40 JFAB CNC(=O)c1c(NC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)sc2c1CCN(C(=O)OC)C2 12361176 COXBGHYQJXXGJV-UHFFFAOYSA-N 499.998 2.688 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CC(=O)N(c4cccc(Cl)c4)C3)CC2)cc1 12409804 ULFKLTSXRQSLSI-QGZVFWFLSA-N 461.971 2.534 0 40 JFAB COc1ccc(NC(C)=O)cc1S(=O)(=O)Nc1ccc2nc(N3CCOCC3)sc2c1 12521012 GZACZWSILBIRGT-UHFFFAOYSA-N 462.553 2.901 0 40 JFAB CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)S(=O)(=O)c1ccccc1Br 12542838 UEWNXWIASOTBPQ-UHFFFAOYSA-N 468.373 2.545 0 40 JFAB C[C@]1(CSc2ccccc2C(=O)N2CCN(C/C=C/c3ccccc3)CC2)NC(=O)NC1=O 12783296 YEAMGOVGQKYBON-CZNRWDAFSA-N 464.591 2.848 0 40 JFAB COc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)cc1OC 12791169 NJLJGVNOLRHDRS-SFHVURJKSA-N 476.551 2.507 0 40 JFAB Cc1ccc(C(=O)NCC2(N3CCOCC3)CCCCC2)cc1S(=O)(=O)N1CCCCC1 13121390 XWCMMEBIUIIAIL-UHFFFAOYSA-N 463.644 2.935 0 40 JFAB Cc1ccc(S(=O)(=O)NCC(=O)N(C[C@H]2CCCO2)[C@H](C(=O)NC2CCCCC2)C(C)C)cc1 13502887 WTFZHIJHFJFHGL-QPPBQGQZSA-N 493.670 2.754 0 40 JFAB Cc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 14252571 OAFKDXNDVWQHFT-NRFANRHFSA-N 464.591 2.793 0 40 JFAB COc1ccc(Cl)cc1S(=O)(=O)N(C)CC(=O)N1CCN(C/C=C/c2ccccc2)CC1 16187583 TZFRPRKOBAIFPW-RMKNXTFCSA-N 478.014 2.827 0 40 JFAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)NCCc2ccc(OC)c(OC)c2)cc1Cl 16692527 LFWIYYCUHURLPK-UHFFFAOYSA-N 470.975 2.735 0 40 JFAB CCN(C(=O)[C@@H](C)Sc1nnc(COc2ccccc2Cl)n1C)[C@H]1CCS(=O)(=O)C1 21667379 WSIDEDLLCBEDAL-KGLIPLIRSA-N 473.020 2.564 0 40 JFAB COc1ccc([C@H](c2nnnn2C[C@@H]2CCCO2)N2CCN(C3CCCC3)CC2)c(OC)c1 22928998 KTWILKWYLMIZCO-NZQKXSOJSA-N 456.591 2.519 0 40 JFAB CCOC(=O)c1cnn(-c2ccc(NC(=O)CCN3C(=O)CCC3=O)cc2)c1C(F)(F)F 24948666 WVDFZTCFBOWLCP-UHFFFAOYSA-N 452.389 2.545 0 40 JFAB COc1cccc(NC(=O)CN(C)C(=O)COC(=O)[C@H](NC(=O)c2ccccc2)c2ccccc2)c1 26286270 BIQDCGAUUCXQME-RUZDIDTESA-N 489.528 2.807 0 40 JFAB Cc1csc2nc(CN(CCC(C)C)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)cc(=O)n12 29465621 UMRWJBHSSHAZME-UHFFFAOYSA-N 480.594 2.598 0 40 JFAB COC(=O)c1cn([C@H]2CCCC[C@@H]2NC(=O)c2cc(OC)c(Br)c(OC)c2)nn1 40152505 JQWNPEBQCPYFQM-JSGCOSHPSA-N 467.320 2.758 0 40 JFAB CN(CC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)C(=O)Cc1csc(-c2ccccc2)n1 40156152 KEJNJMZWGBBGCN-UHFFFAOYSA-N 458.584 2.890 0 40 JFAB COc1ccc(CCNC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccccc32)cc1OC 44839431 BUBPTLWLYJHHED-UHFFFAOYSA-N 487.556 2.782 0 40 JFAB Cc1ccc(Cl)cc1NC(=O)Cn1nc2c(N3CCN(c4ccccc4)CC3)nccn2c1=O 49400077 RBBRZYVXYQRWPU-UHFFFAOYSA-N 477.956 2.818 0 40 JFAB O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2sccc21)Nc1c(F)cccc1F 67207242 SSASPIBEIWMQSR-UHFFFAOYSA-N 471.441 2.919 0 40 JFAB Cc1nc(-c2cccc(Cl)c2)n(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c(=O)c1CCO 67301714 NBMJCUHRFSSLEX-UHFFFAOYSA-N 484.959 2.895 0 40 JFAB COc1ccc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5cccc(Cl)c5)no4)[C@@H]3C2=O)cc1OC 101277540 KSPUHRDBKBCIPK-ROUUACIJSA-N 468.857 2.901 0 40 JFAB COC(=O)C1CCN(C(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)CC2)CC1 216379183 YAZUPGDFFSQUGY-UHFFFAOYSA-N 477.410 2.947 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 223078843 OGVFWMJQLNBIIP-FQEVSTJZSA-N 496.029 2.976 0 40 JFAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2C[C@@H]2CCCO2)N1CCCN1CCOCC1 223178019 WWNPZXYZNBTLPS-VJBMBRPKSA-N 455.628 2.757 0 40 JFAB Cc1c(NC(=O)CN(Cc2ccccc2Cl)S(C)(=O)=O)c(=O)n(-c2ccccc2)n1C 225756867 UKAPDJXRNNOQDR-UHFFFAOYSA-N 462.959 2.538 0 40 JFAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC(N)=O)cc2)Cc2ccccc2)cc1 226064736 NRAFOUVJARJOSU-UHFFFAOYSA-N 481.574 2.943 0 40 JFAB CCN(CC(=O)Nc1ccc(CC(=O)N2CCCC2)cc1)S(=O)(=O)c1cc(F)ccc1OC 226069901 SVGRJAYQCKSJSL-UHFFFAOYSA-N 477.558 2.649 0 40 JFAB Cc1ccnn1CCC(=O)N1CC[C@H](Oc2ccc(Cl)cc2)[C@@H](CC(=O)N2CCN(C)CC2)C1 257215526 CQOAYKRPKBQQCR-REWPJTCUSA-N 488.032 2.695 0 40 JFAB CCOC(=O)N1CCN(C(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)CC1 408548737 UGHYBYWACLGRIR-UHFFFAOYSA-N 472.778 2.714 0 40 JFAB Cc1nnc(N2C(=O)c3ccc(C(=O)OCC(=O)N[C@@H](C)c4ccccc4)cc3C2=O)s1 408685568 LNOWNJYRKGGMBH-LBPRGKRZSA-N 450.476 2.681 0 40 JFAB O=C(CN1C(=O)S/C(=C\c2ccc(N3CCOCC3)o2)C1=O)Nc1ccc(N2CCOCC2)cc1 409014879 QNDKCPSWKUFMAP-HKWRFOASSA-N 498.561 2.628 0 40 JFAB CCOc1ccc2[nH]c(C(=O)N3CCC4(CC3)C[C@H](N(C)C(C)=O)[C@@](C)(O)CO4)c(C)c2c1 585267165 CEVCLIXCZWECGA-URXFXBBRSA-N 457.571 2.868 0 40 JFAB COc1cc(CN2CCOC[C@@](O)(COc3ccc(F)cc3)C2)ccc1OCCn1ccnc1 585274263 HXKPFBKGYBQIDL-RUZDIDTESA-N 471.529 2.752 0 40 JFAB COCC[C@@H]1CCN(c2nnc(-c3nn(C(C)C)c(=O)c4ccccc34)n2CCCC(=O)N(C)C)C1 1619802400 KXTXUADPYDFWJR-IBGZPJMESA-N 495.628 2.967 0 40 JFAB CCS(=O)(=O)N1CCC(NC(=O)NCC2(c3ccccc3Br)CCC2)CC1 1633268182 NHXVMVYCGDWUJD-UHFFFAOYSA-N 458.422 2.984 0 40 JFAB C/C(Cl)=C/CSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccc(Cl)cc1 829836 VBHMDZKAOAUAKG-YLBKJLTLSA-N 471.366 2.751 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)ccc3OC)c(=O)n2[C@H]1c1ccccc1OC 1212597 XSNLQAALBZBMTN-CVGPFBNFSA-N 494.569 2.824 0 40 JFAB COc1cc(C(=O)NCC(=O)OCC(=O)Nc2cc(Cl)ccc2Cl)cc(OC)c1OC 1916242 LYUQBTVYGUPIAW-UHFFFAOYSA-N 471.293 2.931 0 40 JFAB Cc1sc2ncn(CC(=O)Nc3ccc(S(N)(=O)=O)cc3)c(=O)c2c1-c1ccccc1 2623852 MIJSRPAMORKCIK-UHFFFAOYSA-N 454.533 2.720 0 40 JFAB COCCn1c(C)cc(C(=O)COC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c1C 3429425 DNDMZLNZPJDPCO-UHFFFAOYSA-N 468.597 2.640 0 40 JFAB COc1ccc(-n2nnc3c(SCC(=O)N4CCN(c5ccccc5)CC4)ncnc32)cc1 4057565 CJEBLDJUPJHILR-UHFFFAOYSA-N 461.551 2.660 0 40 JFAB NC(=O)c1nn(CC(=O)N2CCc3sccc3[C@@H]2c2cccs2)c(=O)c2ccccc12 8718730 JGFZATSUTOBUMO-HXUWFJFHSA-N 450.545 2.793 0 40 JFAB CCC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)C1=O 8942673 NBTYUKDJAQXQPD-QFIPXVFZSA-N 492.985 2.776 0 40 JFAB C[C@@H](NC(=O)CNC(=O)C1CCC(CNS(=O)(=O)c2ccc(F)cc2)CC1)c1ccccc1 8991023 PGXJGSHBNPNMPF-PGYGNJIDSA-N 475.586 2.904 0 40 JFAB COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)cn1 9125921 XKIOVFQKBNSHNV-UHFFFAOYSA-N 460.375 2.954 0 40 JFAB COC(=O)[C@@H](CCSC)NC(=O)CSCc1nc2sc3c(c2c(=O)[nH]1)CCCC3 9255836 ZZQBJLKEWVHFPU-GFCCVEGCSA-N 455.627 2.508 0 40 JFAB CCN1CCN(c2ccc(NC(=O)c3cccc(S(=O)(=O)NC[C@H]4CCCO4)c3)cc2)CC1 9367860 ATXXBJPJIZRCNR-JOCHJYFZSA-N 472.611 2.538 0 40 JFAB CCn1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccccn2)c(=O)c2cc3c(cc21)OCO3 9411160 LWSAWDHQUDTSET-QFIPXVFZSA-N 498.539 2.803 0 40 JFAB CCCCn1c(N)c(N(C)C(=O)c2ccc3c(c2)C[C@H](c2ccccc2)OC3=O)c(=O)[nH]c1=O 9593728 BOYFZODPEIYKFC-LJQANCHMSA-N 462.506 2.650 0 40 JFAB C[C@@H](OC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)C(=O)N[C@@H]1CCCC[C@H]1C 10794127 DRFBXFKDWCWREY-SPYBWZPUSA-N 472.991 2.601 0 40 JFAB COc1cccc(CC(=O)O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1 11707300 KADNXUPIDOGJLF-KRWDZBQOSA-N 460.552 2.983 0 40 JFAB O=C(Nn1cnc2ccccc21)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1 12550621 SHAQWSDUYNMMFX-UHFFFAOYSA-N 450.476 2.992 0 40 JFAB COc1ccc(S(=O)(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3CN2CCc3ccccc3C2)cc1 12602423 AWDFXYUIPJHOCT-ACIOBRDBSA-N 455.624 2.742 0 40 JFAB biogenic,in-vitro CCCCn1c(N)c(N(CCOC)C(=O)CCCc2nc3ccccc3s2)c(=O)[nH]c1=O 12874488 ZNYLTIXWOCBLBW-UHFFFAOYSA-N 459.572 2.531 0 40 JFAB CCCCn1c(N)c(N(CC(C)C)C(=O)CSCC(=O)Nc2ccc(C)cc2)c(=O)[nH]c1=O 12948759 BXILJSAOTFSQLN-UHFFFAOYSA-N 475.615 2.588 0 40 JFAB COc1ccc(CN(C)CC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)cc1 13058326 DENPOOQWEQCYDA-UHFFFAOYSA-N 461.584 2.949 0 40 JFAB C[C@@H](OC(=O)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)C(=O)Nc1ccccc1F 14157286 HGWQVAYRDIFZIH-CABCVRRESA-N 459.499 2.557 0 40 JFAB O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)N1CCC[C@H](c2nc3ccccc3s2)C1 14184326 QQJHYWBQEPYRHH-KRWDZBQOSA-N 486.619 2.649 0 40 JFAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)cc1 14184826 IBZHZIKIUPDDNE-IIBYNOLFSA-N 473.551 2.677 0 40 JFAB C[C@@H](c1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)n1C)N1C(=O)COc2ccccc21 15019099 GPAJWMBQVUSYFQ-AWEZNQCLSA-N 481.534 2.804 0 40 JFAB CCOc1ccc(-c2nnc3n(Cc4ccc(Cl)cc4)c4c(=O)[nH]c(=O)n(C)c4n23)cc1 17315034 FNSIGRGUHZNDEJ-UHFFFAOYSA-N 450.886 2.838 0 40 JFAB CC[C@H](C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(CSc3nnc(C)s3)CS[C@@H]12)c1ccccc1 19626369 KUFARVJVCDJSND-DOXZYTNZSA-N 490.632 2.871 0 40 JFAB O=C1C[C@@H](C(=O)NCc2ccccc2)c2c(nc(N3CCC(Cc4ccccc4)CC3)[nH]c2=O)N1 19821389 OTTFYGQEZQYPRR-OAQYLSRUSA-N 471.561 2.971 0 40 JFAB COCCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2cccc(C)c2)CC1 19867800 CVXJNVMTWVUCFJ-UHFFFAOYSA-N 473.595 2.552 0 40 JFAB CS(=O)(=O)N1C[C@H](C(=O)Nc2ccccc2C(=O)NCc2ccccc2)Oc2ccccc21 20108074 RFIURQNZVFCYRX-JOCHJYFZSA-N 465.531 2.782 0 40 JFAB COc1cccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCN2CCOCC2)c1OC 20308209 HJKZDUQCQAOFCQ-OAQYLSRUSA-N 468.481 2.827 0 40 JFAB CC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)O[C@H](C)C(=O)Nc1c(C)n(C)n(-c4ccccc4)c1=O)(C3)C2 20975708 XVUABYHLXXNGDT-CHLWSMEXSA-N 494.592 2.830 0 40 JFAB CCC1CCC2(CC1)NC(=O)N(CC(=O)OCC(=O)NCCCSc1ccccc1)C2=O 23653226 FCPSSFVLBZGYKV-UHFFFAOYSA-N 461.584 2.719 0 40 JFAB CCOC(=O)C1=C(COC(=O)[C@@H]2CC(=O)N(Cc3ccc(C)cc3)C2)NC(=O)N[C@H]1c1ccccc1 23865658 WMVDEFAGNIVUAN-YKSBVNFPSA-N 491.544 2.758 0 40 JFAB O=C(CCn1c(=O)[nH]c(=O)c2ccccc21)Nc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 27104404 JDPCVVHINGJIIP-UHFFFAOYSA-N 482.493 2.659 0 40 JFAB CCOC(=O)C1=C(CSc2nnc(NC[C@@H]3CCCO3)s2)NC(=O)N[C@@H]1c1ccco1 29741937 UXDKAURXZYLPCD-XHDPSFHLSA-N 465.557 2.685 0 40 JFAB CN(C(=O)c1ccccc1C(=O)OCCOc1ccc(S(N)(=O)=O)cc1)C1CCCCC1 32745235 AUZZUHFZXBCKGN-UHFFFAOYSA-N 460.552 2.975 0 40 JFAB CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)/C=C/c1ccc(-c2ccccc2F)s1 32753443 MHCVLWXCJLORTB-TUPIDYKKSA-N 450.557 2.719 0 40 JFAB CCn1c(CCC(=O)O[C@@H](C)C(=O)N2C[C@@H](C)C[C@H](C)C2)nc2cc(S(=O)(=O)N(C)C)ccc21 36253405 BOOQKNQQCXROTL-BZSNNMDCSA-N 492.642 2.675 0 40 JFAB O=C(CSc1nncn1-c1ccccc1)NCCN1C(=O)S/C(=C/c2cccnc2)C1=O 39610583 ZEPQLPVPTJGZBC-GZTJUZNOSA-N 466.548 2.607 0 40 JFAB CC(C)(C)OC(=O)N1CCC[C@H](C(=O)N[C@H]2CCCN(S(=O)(=O)c3c(F)cccc3F)C2)C1 40149871 WTSDMYZKDLPYIP-HOTGVXAUSA-N 487.569 2.881 0 40 JFAB CCn1c(CN2CCC(C(=O)N3CCCCCC3)CC2)nc2cc(S(=O)(=O)N(C)C)ccc21 57270783 QCFZQGDGSMFWIR-UHFFFAOYSA-N 475.659 2.921 0 40 JFAB COC(=O)c1ccccc1NC(=O)Cn1c(=O)n(Cc2cccc(OC)c2)c(=O)c2sccc21 67694899 BIYFVPOCNJQEHH-UHFFFAOYSA-N 479.514 2.707 0 40 JFAB CCCNC(=O)Cn1c(=O)/c(=C/c2ccccc2Cl)s/c1=C\C(=O)c1ccc(OC)cc1 69537773 YBUTXKUCHXYHRK-GOIUUMNHSA-N 470.978 2.590 0 40 JFAB CC(C)CN1C[C@H](C(=O)Nc2cc(Br)ccc2Sc2nnnn2C)CC1=O 84544234 KHXFLSWRLQMJSC-LLVKDONJSA-N 453.366 2.567 0 40 JFAB CNS(=O)(=O)c1ccc(Br)c(C(=O)OCc2cc(=O)oc3cc(OC)ccc23)c1 89395776 SHNJEBCYTJUWFZ-UHFFFAOYSA-N 482.308 2.829 0 40 JFAB CN1CCN(Cc2ccccn2)C[C@H]1c1nnc2ccc(C(=O)NCCc3ccccc3)cn12 107189361 ULKLHWBBWRPFIU-QHCPKHFHSA-N 455.566 2.586 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 222508358 BDAWJEAVPJAXGX-QGZVFWFLSA-N 466.003 2.886 0 40 JFAB Cc1ccccc1CN(C(=O)CCN1C(=O)c2ccccc2S1(=O)=O)[C@@H](C)C(=O)NC(C)(C)C 222705609 HFFZOVPZYCUNAU-SFHVURJKSA-N 485.606 2.862 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 223397575 FPKNNMWMDUOOGI-HXUWFJFHSA-N 499.992 2.807 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 223759966 LLHXHAKMSOAILE-KRWDZBQOSA-N 466.003 2.822 0 40 JFAB Cc1ccccc1CN(C(=O)CCN1C(=O)c2ccccc2S1(=O)=O)[C@@H](C)C(=O)NCC(C)C 224137442 RYVPJZWZTYLVGS-IBGZPJMESA-N 485.606 2.719 0 40 JFAB CN(C)S(=O)(=O)c1ccc(OCCNS(=O)(=O)Cc2ccc(Cl)c(Cl)c2)cc1 224231292 UNZOIUMYLJCRAE-UHFFFAOYSA-N 467.396 2.742 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 224997101 WRZIZLPTZALFHZ-MRXNPFEDSA-N 497.564 2.683 0 40 JFAB COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)C[C@]3(O)OC[C@]4(C)O[C@@]5(OC)CC[C@@](C)([C@H]1C2)[C@]43O5 253389130 UEVWVMGTABEFID-CRKMLOTMSA-N 488.533 2.751 0 40 JFAB biogenic,in-vitro CC(C)[C@@H]1C[C@@]2(CCCN2C(=O)c2ccc(=O)n(CC(N)=O)c2)CO[C@H]1c1ccc(F)cc1 257203514 AQKMWUZXZLLWNL-OPHFCASCSA-N 455.530 2.881 0 40 JFAB CN1CCN(C(=O)C[C@]2(COc3ccccc3)CCCN(S(=O)(=O)c3ccccc3F)C2)CC1 257273364 NGFXTWGSVNSSNL-RUZDIDTESA-N 489.613 2.840 0 40 JFAB CCc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@H](CC)C(=O)NC)S(C)(=O)=O)cc1 260860658 PNLXSXJUWWRSFA-JOCHJYFZSA-N 459.612 2.877 0 40 JFAB CCOC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2)CC1 409142019 AGYLTWIFOMLYQY-SFHVURJKSA-N 474.579 2.907 0 40 JFAB CC[C@@H](C)NC(=O)c1ccc(NS(=O)(=O)c2sc(C(=O)OC)c(C)c2C(=O)OC)cc1 511244375 SXCYDPRJKADPEK-LLVKDONJSA-N 468.553 2.959 0 40 JFAB CCc1ccc(CN2CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)CN(C(C)=O)CC2)cc1 643913415 WIUTXQFTJHAMAM-ZONZVBGPSA-N 478.674 2.863 0 40 JFAB CN1CCN(C(=O)C[C@]2(COc3cccc(Cl)c3)CN(C(=O)c3ccccc3F)CCO2)CC1 2037905325 GXFMCANJTDDECV-RUZDIDTESA-N 489.975 2.933 0 40 JFAB COc1ccccc1C(=O)N1CCC(c2nc(=O)c3nnn(Cc4ccc(F)cc4)c3[nH]2)CC1 1324817 QVZXSECLKNMJMR-UHFFFAOYSA-N 462.485 2.730 0 40 JFAB COc1ccc(CCN2C(=O)[C@@](NC(=O)c3cccc(OC)c3)(C(F)(F)F)N=C2O)cc1 2424301 NQPAPVKONHZHAQ-FQEVSTJZSA-N 451.401 2.691 0 40 JFAB O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(c2nc(-c3cccnc3)nc3ccccc23)CC1 3344428 HXGUZRYTCIJSCT-UHFFFAOYSA-N 489.557 2.974 0 40 JFAB COc1cc2c(cc1OC)CN(C(=O)C1CCN(S(=O)(=O)c3cccs3)CC1)CC2 3354322 FJTMSKJZYXUMMX-UHFFFAOYSA-N 450.582 2.751 0 40 JFAB CC[C@H](C)OC(=O)[C@H](C)OC(=O)OCCOCCOC(=O)O[C@@H](C)C(=O)O[C@H](C)CC 4353200 ABXWTRBPSFPYRM-FZKCQIBNSA-N 450.481 2.770 0 40 JFAB CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCCOC)c2ccc(F)cc2)cc1 6822000 CNPSDGLIZYTSKD-FQEVSTJZSA-N 499.568 2.676 0 40 JFAB COc1ccc(N(C(=O)c2cccs2)S(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1 8763690 LQGSPIWUSXJTGU-UHFFFAOYSA-N 457.533 2.983 0 40 JFAB CC(C)C[C@@H](C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)n1c(O)nc2ccccc2c1=O 9041366 JDCCMERWOVUAQP-RTWAWAEBSA-N 462.506 2.983 0 40 JFAB biogenic CC[C@@H](C)N(C(=O)COC(=O)c1ccccc1NC(=O)Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 9119544 MJGOWHLUOPBDSL-QUCCMNQESA-N 486.590 2.839 0 40 JFAB COC(=O)C1=C(N)Oc2cc(C)[nH]c(=O)c2[C@]12C(=O)N(Cc1cccc(C)c1)c1ccccc12 9189959 JKXWNWVMOGJENU-SANMLTNESA-N 457.486 2.560 0 40 JFAB NS(=O)(=O)c1ccc(NC(=O)[C@H](Sc2nnnn2-c2ccccc2)c2ccccc2)cc1 9225763 IZDUYRCXWXETBU-LJQANCHMSA-N 466.548 2.782 0 40 JFAB O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccncc1)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 9303744 NQNFBJKQKGWYCW-URXFXBBRSA-N 492.601 2.849 0 40 JFAB CCOC(=O)C1=C(COC(=O)c2cnc3ccccc3n2)NC(=O)N[C@@H]1c1ccc(OC)cc1 9414504 BZPLHRYTDQSNDV-OAQYLSRUSA-N 462.462 2.667 0 40 JFAB NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)C2(c3ccc(Cl)cc3)CCCC2)cc1 9509199 AWRYQNGPHZWWRB-UHFFFAOYSA-N 464.971 2.701 0 40 JFAB CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1OS(=O)(=O)c1ccc(OC)c(F)c1 9761647 AYSNTOTVCFDTGH-UHFFFAOYSA-N 462.455 2.633 0 40 JFAB CCCCCCc1c(C)c2ccc(OCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)c(C)c2oc1=O 11866813 IYPZGNFJOMXUGL-IBGZPJMESA-N 488.585 2.744 0 40 JFAB Cc1ccc(C)c(NC(=O)Cn2nc3c(=O)n(-c4ccc(Br)cc4)ccn3c2=O)c1 12414671 IXEZSTRYVCFMOP-UHFFFAOYSA-N 468.311 2.665 0 40 JFAB COc1ccc(NC(=O)Cn2c(C)cc(C)c(S(=O)(=O)c3ccc(OC)cc3)c2=O)cc1 12415761 AKJLRSVOXZPUMV-UHFFFAOYSA-N 456.520 2.954 0 40 JFAB COc1ccc(CC(=O)Nc2cc(C)nn2-c2nc3c(cnn3-c3ccc(F)cc3)c(=O)[nH]2)cc1 12444332 DWLGGTOWOUVUNB-UHFFFAOYSA-N 473.468 2.932 0 40 JFAB O=C(c1c[nH]nc1-c1ccccc1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 12535069 BDVUGOQWBSDBNA-UHFFFAOYSA-N 475.368 2.986 0 40 JFAB C[C@H](OC(=O)c1sccc1S(=O)(=O)N1CCCCC1)C(=O)NCc1ccc(F)cc1 12819664 KUFIUBWYYJNQMF-AWEZNQCLSA-N 454.545 2.924 0 40 JFAB Cc1ccc(C)c(OC[C@H](O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCCCO4)C2=O)c1C 12890605 GXVLXYPKDTVFGD-KBMIEXCESA-N 454.523 2.980 0 40 JFAB COc1ccc([C@@H](CNC(=O)c2cccc(S(=O)(=O)N(C)C(C)C)c2)N2CCOCC2)cc1 13070293 IFYSGASGCSOGNB-HSZRJFAPSA-N 475.611 2.527 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)c1 13147873 DCRUGBWACIZMKH-UHFFFAOYSA-N 482.942 2.937 0 40 JFAB COC(=O)[C@@H](Cc1c[nH]c2ccccc12)N/C(C)=C1/C(=O)NC(=O)N(c2ccccc2C)C1=O 20357386 MRSUTAVYWUYVPV-CBAAQYGVSA-N 460.490 2.707 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1ccc(CN2CCCC2=O)cc1 20489506 RXFAYKSSXRQZOP-UHFFFAOYSA-N 457.552 2.854 0 40 JFAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccccc3OC)CC2)N[C@H]1c1ccc(C)cc1 20674580 HAZRJMKGHAFPTL-YADHBBJMSA-N 450.539 2.532 0 40 JFAB Cc1ccccc1N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)CC1 23439096 XHQIIQZULNNAGQ-UHFFFAOYSA-N 499.633 2.906 0 40 JFAB O=C1c2ccccc2S(=O)(=O)N1CCSc1nc(COc2ccc(Cl)cc2)n[nH]1 24981312 YJURHJNGCFRUDN-UHFFFAOYSA-N 450.929 2.974 0 40 JFAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)Nc1cccc(Cl)c1 25355945 JBIFSHSBNJVAHC-UHFFFAOYSA-N 464.902 2.715 0 40 JFAB O=C(Cn1cccc(C(F)(F)F)c1=O)N1CCCc2cc(S(=O)(=O)N3CCCC3)ccc21 25477836 SAGPZUCXPZOURO-UHFFFAOYSA-N 469.485 2.631 0 40 JFAB CC(C)Oc1ccc(CCCNC(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)cc1 30868262 DBDQFTMZATWVRG-UHFFFAOYSA-N 451.564 2.975 0 40 JFAB O=C(CN1CCN(C(=O)c2ccccc2Cl)CC1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 35414365 XABWIDIETCYVCT-UHFFFAOYSA-N 491.013 2.521 0 40 JFAB COc1cc([C@@H]2[C@H](C(=O)OCC(C)C)[C@@](C)(O)CC(=O)[C@@H]2C(=O)OCC(C)C)ccc1O 36368165 FJZKABHJGTZDRK-JCUDRXCFSA-N 450.528 2.839 0 40 JFAB O=c1c(Cl)c(Cl)cnn1-c1ccc(S(=O)(=O)Nc2cnn(C[C@@H]3CCCO3)c2)cc1 40135034 FNWMJHCNDPKSSK-AWEZNQCLSA-N 470.338 2.716 0 40 JFAB CCOC(=O)[C@@H]1CCCN(C(=O)Cn2c(=O)n(-c3ccc(C)c(C)c3)c(=O)c3sccc32)C1 57491071 URSGBDZEQVJLNB-QGZVFWFLSA-N 469.563 2.632 0 40 JFAB CCCCn1c(CN2CCN(c3ccc(O)cc3)CC2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 62734786 ZDGXAUSFZRLRKI-UHFFFAOYSA-N 488.592 2.763 0 40 JFAB CCN1CCN(c2cc(CNC(=O)C3(NC(=O)NCc4ccccc4)CCCC3)ccn2)CC1 78718282 BDCXNEFWWUCUHD-UHFFFAOYSA-N 464.614 2.652 0 40 JFAB CC(=O)O[C@@]12C[C@@H]3[C@@H]([C@@H]1C(C)=NN2C(=O)C(=O)N1N=C(C)[C@H]2[C@@H]4[C@@H](C[C@@]21OC(C)=O)C4(C)C)C3(C)C 100568659 KGCLMHWKCYITGG-XUMHZSANSA-N 498.580 2.526 0 40 JFAB CC(=O)NS(=O)(=O)c1ccc(N2C(=O)C[C@H](Sc3nc4ccccc4s3)C2=O)cc1 100654739 HXNXOGLONLYGJB-INIZCTEOSA-N 461.546 2.545 0 40 JFAB CCc1ccccc1NC(=O)CSc1nnc([C@H](CO)NC(=O)c2ccc(OC)cc2)n1C 107987991 JQXAFOCSIJORAR-IBGZPJMESA-N 469.567 2.580 0 40 JFAB COC(=O)c1cn(C(=O)[C@@H](C)N(c2ccc(OC)c(OC)c2)S(C)(=O)=O)c2ccccc12 222631757 FJVHSABRMQEAMW-CQSZACIVSA-N 460.508 2.940 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 222723371 BDEBHRJHYOHSOE-CYBMUJFWSA-N 498.388 2.691 0 40 JFAB COc1ccc(-c2nnc(NC(=O)[C@@H]3CCN(S(C)(=O)=O)c4ccccc4O3)s2)cc1 223334972 SRXDXFFVQWFWDD-KRWDZBQOSA-N 460.537 2.770 0 40 JFAB Cc1ccc(OCCNC(=O)[C@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1Cl 224148981 ABTYCJJUTVHNMD-HNNXBMFYSA-N 468.959 2.769 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 224841863 XXIMQENHQOXWQO-MRXNPFEDSA-N 491.997 2.818 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)N1CCN(c2ccccc2OC)CC1 225609203 JJDYIOVUBMVKFA-UHFFFAOYSA-N 487.622 2.770 0 40 JFAB CCOC(=O)COc1ccc(NC(=O)[C@]2(C)CCN(c3ccc(OC)cc3)S2(=O)=O)cc1 225950168 SOSYIPYWGRXFFO-QFIPXVFZSA-N 462.524 2.574 0 40 JFAB COC(=O)[C@]1(CCSC)N[C@H](c2ccccc2C)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21 231644377 QGKJXAMFYPSPLC-PIXQIBFHSA-N 496.585 2.881 0 40 JFAB COc1ccccc1Cc1cnc([C@H]2CCCN(C(=O)CNC(=O)c3cncc(O)c3)C2)o1 257220030 DJFUQTHEULPWLH-KRWDZBQOSA-N 450.495 2.511 0 40 JFAB CN(C(=O)Cn1cc(Cl)cn1)[C@H]1CC[C@@]2(CCO)C[C@H](c3ccccc3)C[C@](C)(O2)[C@@H]1O 257247404 IYWSXPUASXOUIW-FZUYCCLGSA-N 461.990 2.992 0 40 JFAB Cc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NC[C@H]4CCCO4)CC3=O)cc2)c(C)c1 408615336 PAHWVYYJDIVXQV-SIKLNZKXSA-N 465.550 2.969 0 40 JFAB Cc1cc(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc(C)c1Br 408655519 HNDNHERXRATTBW-LGEZUQEUSA-N 477.355 2.967 0 40 JFAB C[C@H](NC(=O)CCC(F)(F)F)C(=O)NC1=C([O])N(CCO)c2ncccc2-c2ccccc21 1560410032 QKXJPBHMAFVJKD-ZDUSSCGKSA-N 463.436 2.581 0 40 JFAB Cc1cnc(Nc2cccc([C@@H]3CN(S(=O)(=O)c4ccc(S(C)(=O)=O)cc4)CCO3)n2)s1 2037834831 VXOLLXHLSQUWQV-SFHVURJKSA-N 494.620 2.756 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ncnc4sc(C)c(C)c34)CC2)cc1 3548971 ZPKAEBXKBLHPGV-UHFFFAOYSA-N 460.581 2.528 0 40 JFAB COc1ccc(N2C(=O)[C@](NS(=O)(=O)c3ccc(Cl)cc3)(C(F)(F)F)N=C2O)cc1 3624437 CWFINDQVUGSJNL-INIZCTEOSA-N 463.821 2.846 0 40 JFAB O=C(NC1CCCCC1)O[C@@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4ccc5c(c4)OCO5)n3)CO[C@H]12 5433641 MFSIVFNWQSFOIO-ZHNGQKSSSA-N 468.510 2.878 0 40 JFAB biogenic,in-vitro CCN(CCNC(=O)N1CCN(S(=O)(=O)c2cc(OC)ccc2OC)CC1)c1cccc(C)c1 9218161 HAGQZWBPVPBSER-UHFFFAOYSA-N 490.626 2.555 0 40 JFAB CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)c1ccc(OC[C@H]2CCCO2)cc1 9608833 VRINJWMHHMUZQA-HSZRJFAPSA-N 453.539 2.792 0 40 JFAB O=C(CN1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)Nc1ccccc1C(=O)NC1CC1 9640658 UBWVKUIYBKIOEO-UHFFFAOYSA-N 464.522 2.597 0 40 JFAB O=C(CSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2o1)N1CCC(c2ccccc2)=N1 9664496 OLXRTIOJJQELLV-UHFFFAOYSA-N 486.575 2.577 0 40 JFAB O=C(c1ccc(Cn2nnc3ccccc32)cc1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 9723167 XCILFLUJHLCKAF-UHFFFAOYSA-N 475.574 2.767 0 40 JFAB CC(=O)Nc1ccc(NC(=O)CSc2nc(=O)n(CCCN(C)C)c3c2CCCC3)cc1 9747922 PTQLETDIFJNJQL-UHFFFAOYSA-N 457.600 2.763 0 40 JFAB CCCCn1c(=O)n(CC(=O)Nc2ccc(C(C)=O)cc2)c(=O)c2c1ncn2Cc1ccco1 9754560 JCADLKANUDHFET-UHFFFAOYSA-N 463.494 2.642 0 40 JFAB O=C(CNC(=O)c1ccc(N2CCCC2=O)cc1)Nc1ccc2nc(N3CCOCC3)sc2c1 9883059 GDRUYTWPQODICA-UHFFFAOYSA-N 479.562 2.628 0 40 JFAB CCOC(=O)C1=C(CN(C)Cc2ccccc2N2CCOCC2)NC(=O)N[C@H]1c1ccc(OC)cc1 12557919 GXLYXDKPVUQXGE-VWLOTQADSA-N 494.592 2.835 0 40 JFAB COC(=O)c1c(NC(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCO4)C2=O)sc2c1CC[C@H](C)C2 12761493 DTCYHUYTNQDUNJ-FNODVLLQSA-N 499.545 2.794 0 40 JFAB COc1ccc(-c2cc3ncn(CC(=O)N4CCN(C(=O)c5ccncc5)CC4)c(=O)c3s2)cc1 12786822 YYVHLKIDQUWIRX-UHFFFAOYSA-N 489.557 2.513 0 40 JFAB Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)NC3CCN(S(C)(=O)=O)CC3)cc12 12893024 BHUSIWRLDAJUPE-UHFFFAOYSA-N 450.561 2.747 0 40 JFAB O=S(=O)(NCc1ccc(N2CCOCC2)nc1)c1cc(Br)ccc1Br 12944405 PFMVHRNNSUDMLI-UHFFFAOYSA-N 491.205 2.922 0 40 JFAB Cc1nc(CN2CCN(C(=O)C3CCN(S(=O)(=O)c4ccc5c(c4)CCC5)CC3)CC2)cs1 12945087 QQHSVMQFYNGMRM-UHFFFAOYSA-N 488.679 2.685 0 40 JFAB CCOC(=O)[C@@H]1CCCN(C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)C1 13010628 YNQJTQPPUFQSEE-OAQYLSRUSA-N 456.564 2.849 0 40 JFAB CCOc1ccc(NC(=O)c2ccc(NC(=O)CN3C(=O)C(=O)N(CC(C)C)C3=O)cc2)cc1 13101034 GAHDROPRNTXAHI-UHFFFAOYSA-N 466.494 2.723 0 40 JFAB C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)N1CCN(c3ncc(C(F)(F)F)cc3Cl)CC1)C2=O 13117587 VAUFCYGRYHPDJD-ZUOKHONESA-N 487.910 2.903 0 40 JFAB COc1ccc(F)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N2CCN(c3ccccc3F)CC2)C1 13580820 ZYSPRANQZNNUEG-QGZVFWFLSA-N 479.549 2.723 0 40 JFAB COc1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1S(=O)(=O)Nc1ccccc1OC(C)C 13723771 FFCXTWWOKIEACT-UHFFFAOYSA-N 482.580 2.986 0 40 JFAB COc1ccc(OC)c(N(CC(=O)Nc2ccccc2C(=O)N2CCCCC2)S(C)(=O)=O)c1 13844285 YDUILMMOWGFWMG-UHFFFAOYSA-N 475.567 2.735 0 40 JFAB C[C@@H]1Oc2ccc(NC(=O)c3cccc(S(=O)(=O)NCc4ccc5c(c4)OCO5)c3)cc2NC1=O 14181120 OMXUFARIJOBFHX-AWEZNQCLSA-N 495.513 2.866 0 40 JFAB COC[C@H](C)n1c(C)cc(C(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCCO4)C2=O)c1C 14200705 RMRYMDDQFGKRGQ-IZHWHUGBSA-N 455.511 2.733 0 40 JFAB O=C(NC(=S)N1CCN(c2c(F)c(F)c(F)c(F)c2F)CC1)c1ccc2c(c1)OCCO2 14269080 JVTCJNRHSVLFQJ-UHFFFAOYSA-N 473.423 2.990 0 40 JFAB COc1ccc(C(=O)NC(=O)COC(=O)c2cc(OC)c(OC)cc2NC(=O)C2CCCC2)cc1 15128415 AFOGJRVCFCCGMS-UHFFFAOYSA-N 484.505 2.955 0 40 JFAB COc1cc(OC)cc(C(=O)Oc2coc(CSc3nnc(NC(C)=O)s3)cc2=O)c1 16047729 PTDVHOYXMAXYIL-UHFFFAOYSA-N 463.493 2.978 0 40 JFAB CNS(=O)(=O)c1cc(-c2nnc(Nc3ccc(S(N)(=O)=O)cc3)c3ccccc23)ccc1C 17146237 MUNNYYPAUIOQLL-UHFFFAOYSA-N 483.575 2.904 0 40 JFAB Cc1cccc(NC(=O)CN2CCN(C(=O)CNC(=O)c3ccc(OC(C)C)cc3)CC2)c1C 18148139 SZMFKYQFNAFXOC-UHFFFAOYSA-N 466.582 2.603 0 40 JFAB C[C@H](NC(=O)c1ccccc1F)c1nnc(SCC(=O)N2CCN(C)CC2)n1-c1ccccc1 19852399 NSCHAQQNPQSODJ-KRWDZBQOSA-N 482.585 2.764 0 40 JFAB COC(=O)[C@@H](Cc1c[nH]c2ccccc12)N/C(C)=C1/C(=O)NC(=O)N(c2ccc(C)cc2)C1=O 20267705 QPDWGBRCTNYQMJ-YLCCHKQJSA-N 460.490 2.707 0 40 JFAB COc1cc(C)c(CN2CCN(C(=O)c3cc(S(=O)(=O)N(C)C)ccc3Cl)CC2)cc1OC 21763279 KMLOSRPCBQMHEH-UHFFFAOYSA-N 496.029 2.874 0 40 JFAB C[C@H](OC(=O)C1=NN(c2ccc(F)cc2)[C@@H](C(N)=O)C1)C(=O)Nc1nc(-c2ccccc2)cs1 25054373 AHDAGVNNTHCBNO-ORAYPTAESA-N 481.509 2.940 0 40 JFAB COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C[C@@H](NC(N)=O)c1cccc(Br)c1 26540036 NMSONVKDXLQGTG-RTBURBONSA-N 487.354 2.930 0 40 JFAB O=C(NCc1cccc(N2CCCC2=O)c1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 31778810 BAXLPGCAXKVXLM-GOSISDBHSA-N 459.543 2.670 0 40 JFAB CCc1ccc(C(=O)NCCN2c3ccccc3CC[C@H]2C)cc1S(=O)(=O)N1CCOCC1 32934717 YQQMJGSEKFLFGG-LJQANCHMSA-N 471.623 2.841 0 40 JFAB CCCNC(=O)CSc1nnc2n(CCC(=O)NC3CCCCC3)c(=O)c3ccccc3n12 33292146 MPBHJNDZWVYJDE-UHFFFAOYSA-N 470.599 2.502 0 40 JFAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(OC)cc3Br)C2=O)o1 33467169 ZWMRJXZZWKIMNT-MLPAPPSSSA-N 465.256 2.939 0 40 JFAB COc1cccc(NC(=O)CSCc2nc(O)c3nnn(Cc4ccc(F)cc4)c3n2)c1 35310819 WDWWLUGQCWHMGX-UHFFFAOYSA-N 454.487 2.995 0 40 JFAB CCn1nc(C)c2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2CC(=O)Nc1ccc(F)cc1F 35374155 AXRVOPZTSNTJQP-UHFFFAOYSA-N 471.439 2.792 0 40 JFAB C[C@H]1CN(Cc2csc(NC(=O)c3ccc4c(c3)C[C@@H](C)N4S(C)(=O)=O)n2)C[C@@H](C)O1 36387098 LLWCRDPKRUDCGX-KFWWJZLASA-N 464.613 2.715 0 40 JFAB Cc1cc(=O)c(C(=O)N2C[C@H](C(=O)N(C)C)Oc3ccccc32)nn1-c1ccccc1Cl 40005322 KNQQLNSRUHJWPS-HXUWFJFHSA-N 452.898 2.690 0 40 JFAB Cn1c(=O)c2c(nc(CN3CCN(c4cccc(Cl)c4)CC3)n2CCc2ccccc2)n(C)c1=O 57122075 JYQNFQXKXIGFQC-UHFFFAOYSA-N 493.011 2.652 0 40 JFAB CCOC(=O)C1CCN([C@@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2C2CCCC2)CC1 57595181 ICKPTEUDMYDCSQ-QFIPXVFZSA-N 494.552 2.723 0 40 JFAB CCn1c(SCC(=O)Nc2cccnc2)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1 72191457 FBXAZNMNNJGRKW-OAHLLOKOSA-N 454.556 2.852 0 40 JFAB COc1ccc(/C=C/C(=O)N2CCN(C(=O)c3nnn4c3CO[C@@H](c3ccccc3)C4)CC2)cc1 97943495 RAHARXMYSSPEKQ-JYLQPTBZSA-N 473.533 2.556 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 223826905 LSHVOQJIBVFXNO-HNNXBMFYSA-N 469.966 2.653 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O 224725435 NULPBIAESJNFGQ-IBGZPJMESA-N 487.622 2.907 0 40 JFAB CCOc1ccc(-c2noc(CNC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)n2)cc1 225573039 YUCSZZYCRSLQLI-UHFFFAOYSA-N 456.524 2.850 0 40 JFAB CCCC[C@@H](C(=O)OCC(=O)Nc1ccc(F)cc1)N1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@@H]2C1=O)[C@@H]1C[C@H]31 226413108 RFXGNCVBAWVNHX-PSVXMLEBSA-N 454.498 2.919 0 40 JFAB CC(C)(C)NC(=O)[C@@H]1N(Cc2cccs2)C(=O)[C@H]2[C@H](C(=O)NCc3ccc(F)cc3)[C@H]3C=C[C@]21O3 245229647 CLJFBGWDFWTDFS-MJAIZRIDSA-N 497.592 2.769 0 40 JFAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@H](C(=O)O)[C@@H]1N[C@@H](C(=O)O)C(C)(C)S1 255993610 OYRPOONYKNQRKD-OFQRWUPVSA-N 471.894 2.520 0 40 JFAB in-vitro COc1cccc(S(=O)(=O)N2CCC[C@](COc3ccccc3)(CC(=O)N3CCOCC3)C2)c1 257342392 ZOJLCFGZTXSGME-VWLOTQADSA-N 488.606 2.794 0 40 JFAB CCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(OC)cc3)CC2=O)cc1 408663455 YHOUOPJBGYJPSC-QGZVFWFLSA-N 454.479 2.797 0 40 JFAB Cc1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3ccc(Cl)cc3Cl)CC2=O)cc1 408664786 ZYNYSFNFXFWGPM-AWEZNQCLSA-N 464.305 2.977 0 40 JFAB Cc1ccccc1C(=O)NCc1nn(CC(=O)N2CCN(c3ccccc3)CC2)c(=S)n1C 409153419 HXXSIMLMXGXMCK-UHFFFAOYSA-N 464.595 2.538 0 40 JFAB COC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1OC 409379947 CXFMJYNZSZPYEZ-MTJSOVHGSA-N 496.541 2.868 0 40 JFAB COC(=O)c1c(NC(=O)COC(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)sc2c1CC[C@H](C)C2 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BEWJOPZRSQOMKU-UHFFFAOYSA-N 459.524 2.994 0 40 JFAB COc1ccc(OC)c(NC(=O)C2CCN(S(=O)(=O)c3cc(F)ccc3OC)CC2)c1 10303106 IKDVNRZXHGDULM-UHFFFAOYSA-N 452.504 2.891 0 40 JFAB COc1ccc(C(=O)NCCc2nnc3ccccn23)cc1S(=O)(=O)Nc1ccc(C)cc1 11547104 XKFYHDHABWQCOL-UHFFFAOYSA-N 465.535 2.820 0 40 JFAB CC(=O)Nc1ccc(NC(=O)CSc2ncc(C(=O)Nc3ccccc3)c(=O)n2C)cc1 12236775 KHOUYLSDSMKJAN-UHFFFAOYSA-N 451.508 2.722 0 40 JFAB C[C@H](OC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C)C(=O)N1CCCc2ccccc21 12507098 YLDXKTZDWSHXCK-KRWDZBQOSA-N 498.605 2.667 0 40 JFAB COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)cc1OC 12521113 IWUAZUCKRQPYQZ-UHFFFAOYSA-N 454.570 2.925 0 40 JFAB COc1ccc(NC(=O)c2c(C)nn(-c3ccccc3)c2C)cc1S(=O)(=O)N1CCOCC1 12549238 MBYBBOUCMFZEAR-UHFFFAOYSA-N 470.551 2.771 0 40 JFAB C[C@@]1(c2ccccc2Br)NC(=O)N(CC(=O)Nc2ccc(N3CCOCC3)cc2)C1=O 12607178 XUJCYAYKNUZWSA-QFIPXVFZSA-N 487.354 2.691 0 40 JFAB CC(C)[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)Nc1ccc2ccccc2n1 12607228 HORHGAVBQFJBBE-QHCPKHFHSA-N 496.589 2.649 0 40 JFAB CCn1c(SCC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)nnc1-c1ccco1 12633527 WNGWXDNTOMYABP-UHFFFAOYSA-N 462.553 2.554 0 40 JFAB CC(C)c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc(C(N)=O)n(C)c3)CC2)c(C(C)C)c1 12809881 KGSGGIPGCKTUKR-UHFFFAOYSA-N 460.600 2.518 0 40 JFAB COc1ccc([C@H](CNC(=O)CCNC(=O)c2ccc(Br)cc2)N2CCOCC2)cc1 12928567 WQAPVZGVTCZQHG-NRFANRHFSA-N 490.398 2.767 0 40 JFAB CC[C@@H](C(=O)Nc1ccccc1C(=O)N1CCOCC1)N(c1cccc(Cl)c1)S(C)(=O)=O 13712693 JMRAVUCCVTULJL-FQEVSTJZSA-N 479.986 2.996 0 40 JFAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CC(=O)c1cc(C)n(C[C@H]2CCCO2)c1C 14095416 DYJZEBQSTRZBRD-NHCUHLMSSA-N 476.643 2.772 0 40 JFAB O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccncc3)[C@H]2C(=O)N1c1ccc(N2CCOCC2)cc1 17837880 HDZBPQNOWHTHBV-TZRRMPRUSA-N 456.502 2.969 0 40 JFAB Cc1nc(COc2ccc(C(=O)O[C@H](C)C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)cs1 19365401 HCTXXLXNCAPCAL-CYBMUJFWSA-N 475.548 2.862 0 40 JFAB CCOC(=O)N1CCN(c2ncc3c(n2)C[C@H](c2cc(OC)c(OC)c(OC)c2)CC3=O)CC1 20671318 WQLCYQCEMNLUAF-HNNXBMFYSA-N 470.526 2.694 0 40 JFAB O=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCCC3)N1CCN(C(=O)c2ccco2)CC1 21352209 BWUHSCOTXYOECX-UHFFFAOYSA-N 454.552 2.764 0 40 JFAB COc1ccccc1NC(=O)Cc1nc(COC(=O)Cn2c(=O)n(C)c3ccccc32)cs1 21930609 RHBCLQNWQOXEOX-UHFFFAOYSA-N 466.519 2.730 0 40 JFAB COc1cc(C(=O)N2CCOCC2)c(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1OC 22254131 MGKVUXMNGJRPHP-UHFFFAOYSA-N 468.959 2.796 0 40 JFAB CCCCn1c(=O)n(C[C@H](O)COc2ccc(CC)cc2)c(=O)c2c1ncn2Cc1ccco1 25052201 LLFXZDIUKYVANB-IBGZPJMESA-N 466.538 2.803 0 40 JFAB CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)NC[C@@H](c1cccs1)N1CCOCC1 29841551 UGKVBHUGYANWMB-PXNSSMCTSA-N 451.539 2.970 0 40 JFAB CCOC(=O)C1=C(CN[C@H](C)c2ccc(S(C)(=O)=O)cc2)NC(=O)N[C@H]1c1ccccc1 32797377 MYPFRQODBGJRQF-VFNWGFHPSA-N 457.552 2.612 0 40 JFAB COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)N1C[C@@H](C(=O)N(C)C)Oc2ccccc21 32810503 OPABCRCSQOIVOJ-DEOSSOPVSA-N 499.523 2.987 0 40 JFAB COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)c1 33026860 BBOZARZANNEMRJ-UHFFFAOYSA-N 469.519 2.687 0 40 JFAB Cc1ccc(-c2cc(C(=O)N3CCN(c4ccccn4)CC3)nn2[C@@H]2CCS(=O)(=O)C2)cc1 33325587 MHXJIPJCERAXEL-HXUWFJFHSA-N 465.579 2.576 0 40 JFAB CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)OCc1noc(-c2cccs2)n1 40012653 BIUWVTGJIWEFTG-GOSISDBHSA-N 479.536 2.616 0 40 JFAB COC(=O)C1=C(CN2CCN(C(=O)OC(C)(C)C)CC2)NC(=O)N[C@@H]1c1ccccc1Cl 57415004 PFWWDZBHTAHMBF-GOSISDBHSA-N 464.950 2.674 0 40 JFAB CCCNC(=O)[C@@H]1CCCN(CC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)C1 58434465 WJWYANTZGJQJFL-MRXNPFEDSA-N 456.509 2.719 0 40 JFAB CN(C(=O)Cn1c(=O)n(CC(=O)NC2CCCC2)c(=O)c2oc3ccccc3c21)c1ccccc1 72332036 YDDSFRVFCKVPFH-UHFFFAOYSA-N 474.517 2.631 0 40 JFAB CCOc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3Cc3nc(-c4ccc(OC)c(OC)c4)no3)C2=O)cc1 101272688 DEHDTLGJELHDDF-UXHICEINSA-N 478.465 2.646 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O 222953795 RGSAPQNCOYEYBW-KRWDZBQOSA-N 479.574 2.544 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 224723935 RHVOHYWWQCVNQQ-GOSISDBHSA-N 463.575 2.844 0 40 JFAB CCOc1ccc(CNC(=O)[C@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)cc1OCC 225604002 HMJKTVJTVNLYHZ-INIZCTEOSA-N 450.557 2.964 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)N[C@H](C)c1ccccc1OC 225665382 MGQVSQQCOFHRQM-QGZVFWFLSA-N 462.568 2.535 0 40 JFAB CNC(=O)c1cnn2c([C@@H]3CCN(C(=O)c4ccnc(Cc5ccccc5OC)c4)C3)ccnc12 257324168 WNMLRKOZEFXLQF-LJQANCHMSA-N 470.533 2.713 0 40 JFAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)CSc2nc(-c3ccc(OC)cc3)n[nH]2)c1 408544243 ULSZKFWXZHHHSN-UHFFFAOYSA-N 456.480 2.784 0 40 JFAB O=C(COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1Cl)N1CCOCC1 408586259 AWBXCRWCWXNUBC-UHFFFAOYSA-N 450.944 2.719 0 40 JFAB COc1ccc(NC(=O)CN(Cc2ccc(Br)cc2)S(C)(=O)=O)c(OC)c1 408617518 BITGNDDAGNJRKT-UHFFFAOYSA-N 457.346 2.867 0 40 JFAB O=C(COC(=O)CN1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O)Nc1ccc(Br)cc1Cl 408652802 CXVHTBULXFGRCD-QEWLZKHVSA-N 469.719 2.615 0 40 JFAB CC(=O)N1CCN(Cc2ccc(OCCN3CCCC3)cc2)C[C@](O)(COc2ccc(F)cc2)C1 585279521 CZZKVKXZUIQYIV-HHHXNRCGSA-N 485.600 2.775 0 40 JFAB COc1ccc2cc(CN(CCCN3CCOCC3)C(=S)NCc3ccco3)c(=O)[nH]c2c1 879713 DJIVLVPWARCQMW-UHFFFAOYSA-N 470.595 2.729 0 40 JFAB O=C(NC1CCCC1)[C@H](c1ccncc1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc(-c2cccs2)n1 887299 QRRPRPSNRLUMAC-UGKGYDQZSA-N 495.609 2.604 0 40 JFAB O=C(CN1C(=O)c2ccccc2S1(=O)=O)N[C@H](Nc1ccc(F)cc1)C(Cl)(Cl)Cl 2668055 RQWRHDJHRDUILX-INIZCTEOSA-N 480.732 2.895 0 40 JFAB COc1ccccc1C(=O)N/C(=C\c1ccc2c(c1)OCO2)C(=O)N[C@H](CC(C)C)C(=O)O 2956082 VWFQSUWKJRZIJS-UWKDKTGGSA-N 454.479 2.810 0 40 JFAB O=C(COC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1)Nc1ccc(I)cc1 3281893 PRYLFLZUMVCYLA-HNNXBMFYSA-N 478.286 2.822 0 40 JFAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc(SC(F)F)cc1 3291146 XANQMZSPPSESLY-UHFFFAOYSA-N 486.518 2.818 0 40 JFAB O=C(OCC(=O)c1c[nH]c2ccccc12)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 3571340 BXZRATJPUTYVTP-UHFFFAOYSA-N 462.911 2.882 0 40 JFAB COc1cc([C@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@@H]2C(=O)c2cccs2)cc(OC)c1OC 6906360 FXBXTDPHFFHMSE-IYOUNJFTSA-N 460.430 2.878 0 40 JFAB CCOC(=O)[C@@H](CC(C)C)NS(=O)(=O)c1ccc(CSc2nc(C)cc(=O)[nH]2)cc1 8762573 ISFZSCRYEAOOQN-QGZVFWFLSA-N 453.586 2.627 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)Cc2ccsc2)c1 8860980 YMLBURBNWKFYQB-UHFFFAOYSA-N 450.630 2.712 0 40 JFAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3cccc(Cl)c3)CC2)N[C@@H]1c1ccccc1OC 9422814 RXKKMOWJCICBBT-NHCUHLMSSA-N 470.957 2.877 0 40 JFAB O=C(NCCN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O)c1ccc(N2C(=O)CCC2=O)cc1 9466148 GYNCXHCYIOAAKG-AQTBWJFISA-N 467.478 2.945 0 40 JFAB CC[C@]1(c2cccc(Cl)c2)NC(=O)N(CC(=O)Nc2sc3c(c2C(N)=O)CCC3)C1=O 9512724 BCRVTFYDNPXFPV-OAQYLSRUSA-N 460.943 2.785 0 40 JFAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCN(C(C)=O)CC3)c2)cc1Br 9672340 DVTDYYIECUKEBK-UHFFFAOYSA-N 496.383 2.563 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(NC(=O)c3ccc(OCC(F)(F)F)nc3)CC2)cc1 9677955 GNIZJNMUXSRELB-UHFFFAOYSA-N 473.473 2.614 0 40 JFAB Cc1cc(N2C(=O)CCS2(=O)=O)cc(C)c1S(=O)(=O)Nc1ccc(N2CCCC2)cc1 11858161 QADFHVVBVKJHIB-UHFFFAOYSA-N 463.581 2.771 0 40 JFAB CCS(=O)(=O)N1CCCc2cc(NS(=O)(=O)c3ccc(NC(C)=O)cc3C)ccc21 12180512 IVZSBTJOHSVJBZ-UHFFFAOYSA-N 451.570 2.857 0 40 JFAB Cc1ccc(NC(=O)COc2ccc(F)cc2Br)cc1S(=O)(=O)N1CCOCC1 12631459 COAWDXDAOXJQPT-UHFFFAOYSA-N 487.347 2.935 0 40 JFAB CCOC(=O)Cc1csc(S[C@@H](C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)n1 12867176 WVRXDMORQKPICT-VIFPVBQESA-N 461.487 2.902 0 40 JFAB O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)Nc1c(Cl)cccc1C(F)(F)F 12973535 WGUYAZQFCNQFEI-UHFFFAOYSA-N 463.865 2.944 0 40 JFAB CCOC(=O)[C@H]1C(c2ccc(C)cc2)[C@@H](C(=O)OCC)[C@@](O)(C(F)(F)F)N[C@@]1(O)C(F)(F)F 13407952 QANCMLFPWRPMBF-FQVGPWKCSA-N 487.393 2.542 0 40 JFAB COCCCN(C(=O)CCc1c[nH]c2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 14509108 AKLULLZQPPCBCL-UHFFFAOYSA-N 475.549 2.651 0 40 JFAB Cc1ccnc2nc(C(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3OCC(F)(F)F)nn12 14688599 QZUZKDOFSCQVPF-UHFFFAOYSA-N 498.487 2.801 0 40 JFAB CN(C)Cc1ccc(CNC(=O)CCNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1 15172006 DVPMJIRFAHJLHJ-UHFFFAOYSA-N 459.490 2.632 0 40 JFAB CNC(=S)Nc1scc2c(-c3nnc(NC)s3)nn(-c3ccc(OC)cc3)c(=O)c12 16189506 ZOCOBFWBBZBWPZ-UHFFFAOYSA-N 459.582 2.932 0 40 JFAB COCCn1cc(C(=O)N2CCN(Cc3cccc(F)c3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 16942972 ZVCHWVZVESJOTD-UHFFFAOYSA-N 489.551 2.882 0 40 JFAB COc1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(C)cc3)c(=O)c3ncccc32)c(OC)c1 17041891 ZBFITTCZNRDEJL-UHFFFAOYSA-N 460.490 2.571 0 40 JFAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)COC(=O)CN2CSCC2=O)cc1OC 22504673 HHIPTTRVEGJXLL-INIZCTEOSA-N 489.575 2.519 0 40 JFAB NC(=O)N[C@H](CC(=O)N1CCN(Cc2ccc3c(c2)OCCO3)CC1)c1ccc(Cl)cc1 23786959 QFILWUOWAUZNOE-LJQANCHMSA-N 458.946 2.555 0 40 JFAB O=C1CCc2cc(NC(=O)c3cc(S(=O)(=O)N4CCCCC4)ccc3N3CCOCC3)ccc2N1 31988737 IFJTVDNCBUJMBR-UHFFFAOYSA-N 498.605 2.835 0 40 JFAB O=S(=O)(c1ccc(Br)cc1Cl)N1CCN(Cc2nnc3n2CCCCC3)CC1 32876288 HRISHWWLCIIMDT-UHFFFAOYSA-N 488.839 2.927 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)C1(c2cccc(F)c2)CCC1 32907182 IQWUZAGPACLWNH-UHFFFAOYSA-N 490.553 2.759 0 40 JFAB COC(=O)CN1C(=S)N(C)C(=O)/C1=C/c1cn(CC(=O)N2CCCC[C@H]2C)c2ccccc12 39556384 COHCALBHFFVKAY-SDLDRHLBSA-N 468.579 2.615 0 40 JFAB CC(C)(C)OC(=O)N1CCN(C(=O)[C@@H]2CCCN(C(=O)CCc3nc4ccccc4[nH]3)C2)CC1 40157085 LNDIJNVLPVDETN-GOSISDBHSA-N 469.586 2.813 0 40 JFAB CC(=O)c1ccc(NC(=O)Cn2cnc3c(nnn3Cc3cccc(C(F)(F)F)c3)c2=O)cc1 40477164 GSDKMQDDUPQNEU-UHFFFAOYSA-N 470.411 2.896 0 40 JFAB CCOC(=O)C1CCN([C@H](c2cc3c(C)cc(C)cc3[nH]c2=O)c2nnnn2C[C@H]2CCCO2)CC1 57589913 UUOMRKLIGCPSKJ-AUSIDOKSSA-N 494.596 2.675 0 40 JFAB COCCn1nnnc1CN(Cc1ccc(C)cc1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O 57640407 YSCZEGIKVYEPID-UHFFFAOYSA-N 478.553 2.689 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3ccccn3)CC2)NC(=O)N[C@H]1c1ccc(SC)cc1 67287030 DKPAYAJNDJQVSE-QFIPXVFZSA-N 467.595 2.797 0 40 JFAB CCOC(=O)C1CCN(C(=O)Cn2c(-c3ccc(C(F)(F)F)cc3)nc(C)c(CCO)c2=O)CC1 67301368 LBJFWWGPWMGVAD-UHFFFAOYSA-N 495.498 2.574 0 40 JFAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O 222975104 UMBHVMZTQQFVDW-GOSISDBHSA-N 489.594 2.515 0 40 JFAB COc1ccc(NC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c(OC)c1 223915404 ILHSAWVCBVQURY-UHFFFAOYSA-N 450.513 2.660 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 224859475 WNFQIPSWWZFPQV-MRXNPFEDSA-N 467.538 2.674 0 40 JFAB O=C(COC(=O)CN1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)Nc1ccc(Br)cc1Cl 408652800 CXVHTBULXFGRCD-DIRVTVSLSA-N 469.719 2.615 0 40 JFAB CC(=O)Nc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)cc1 408653725 AMFJLIIALOCCDX-BSWISCRUSA-N 473.485 2.752 0 40 JFAB CS(=O)(=O)N(CC(=O)Nc1ccc(I)cc1)c1ccc(F)c(F)c1 408678197 DCIBHRNRYDIQSS-UHFFFAOYSA-N 466.247 2.974 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(O)c3)c(=O)n2[C@@H]1c1ccc(OCC)cc1 408976732 SRACYTWQVCMOCU-LJJBLSSYSA-N 494.569 2.911 0 40 JFAB O=C(CN1C(=O)S/C(=C/c2cc(Br)c(Br)o2)C1=O)N1CCOCC1 409136168 TYPLFKZNZLEZNT-UXBLZVDNSA-N 480.134 2.700 0 40 JFAB COc1ccc(C(=O)N2CCC3(CCCCOCCNC(=O)[C@H](C)NC3=O)CC2)c2ccccc12 643564132 MOXHJXDZHJPKLM-IBGZPJMESA-N 481.593 2.892 0 40 JFAB O=C1C[C@H](N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C(=O)N1c1ccc(Cl)cc1 2663960 CHMOQPCSDMZJLO-SFHVURJKSA-N 468.362 2.632 0 40 JFAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)OCC(=O)c1ccc(Cl)s1 3245615 XHFUKEFLYDDVRX-FPYGCLRLSA-N 455.941 2.862 0 40 JFAB CCc1nc(-c2cc(S(=O)(=O)N3CCN(c4ccccc4OC)CC3)ccc2OC)no1 8587225 KHFRDQUJEXSZFG-UHFFFAOYSA-N 458.540 2.827 0 40 JFAB CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3cccc(C)c3)C(=O)N2CCOC)cc1 8603457 AHGSVGISOFTGRT-FQEVSTJZSA-N 453.495 2.984 0 40 JFAB CCN(CC)CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)c(Cl)c1 8636789 NPLVAVBBBUBUCZ-UHFFFAOYSA-N 453.374 2.543 0 40 JFAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)N[C@H]1CCS(=O)(=O)C1 8684990 DWXTTXZZNCSJMQ-INIZCTEOSA-N 462.984 2.983 0 40 JFAB CSCC[C@H](C(=O)O[C@H](C(=O)N1CCOCC1)c1ccccc1)N1C(=O)c2ccccc2C1=O 8748598 DFRCRAQBNMCZSN-RTWAWAEBSA-N 482.558 2.548 0 40 JFAB CC[C@@H](C)[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(OC)cc2)C1)C(=O)Nc1cccnc1 9306634 LHSDEEDHIXRJME-FGSXEWAUSA-N 488.610 2.661 0 40 JFAB CCCCN(C(=O)CSc1nnc(C(C)C)o1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9377843 OFPHHGLAVUXAIC-UHFFFAOYSA-N 472.571 2.599 0 40 JFAB CN(Cc1ccccc1N1CCOCC1)C(=O)CCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1 9379334 DTFBWDFWSPVWGB-UHFFFAOYSA-N 472.549 2.537 0 40 JFAB CNS(=O)(=O)Cc1ccc(CNS(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)cc1 9386772 MXLDDSRIXCSPFP-UHFFFAOYSA-N 456.895 2.887 0 40 JFAB COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2CCO[C@H]3c2cccc(OC)c2OC)cc1 9429931 XSDBNTQWMVDQSP-DEOSSOPVSA-N 477.517 2.851 0 40 JFAB C[C@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)N1CCC(C(=O)Nc3ccc4c(c3)OCO4)CC1)C2=O 9536279 OKBIXTXVGRMDJV-YHAMSUFESA-N 498.580 2.729 0 40 JFAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)NCc3ccc4c(c3)OCO4)cc2)C1 9539981 PWPCLJAQDPCADH-IRXDYDNUSA-N 488.562 2.555 0 40 JFAB Cc1ccc(C)c(CN2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3ccc(F)cc3)CC2)c1 9714338 WRVAWKAEJGZIND-UHFFFAOYSA-N 476.556 2.550 0 40 JFAB O=S(=O)(c1ccc(S(=O)(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc1)N1CCCC1 9816734 PSDHFMOOOBUOLH-HXUWFJFHSA-N 478.592 2.768 0 40 JFAB CCn1c(CSc2nnnn2-c2ccc(C)cc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9867087 LPYHYMNGEGZVSV-UHFFFAOYSA-N 499.622 2.654 0 40 JFAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)O[C@@H](C)C(=O)NC3CCCCC3)c12 12785579 YFVLNZXVRSZEBR-YJBOKZPZSA-N 488.610 2.971 0 40 JFAB O=C(c1ccc(Cl)cc1F)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 12921410 VJTJWWJCEWCUIL-UHFFFAOYSA-N 454.907 2.787 0 40 JFAB CCCn1c(=O)c2ccccc2n2c(SCCC(=O)NC(=O)NCc3ccccc3)nnc12 12990968 CHRMTOMSGDLLKV-UHFFFAOYSA-N 464.551 2.962 0 40 JFAB COc1ccc(OC)c2[nH]c(C(=O)NCC(=O)N3CCN(c4cccc(Cl)c4)CC3)cc12 13722022 QMNDXAZFACPGRJ-UHFFFAOYSA-N 456.930 2.917 0 40 JFAB CCCN(C(=O)CSc1nc(-c2cccs2)n[nH]1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 14128935 DELGQNGJKDBPNI-UHFFFAOYSA-N 497.606 2.549 0 40 JFAB CC[C@@H](C(=O)Nc1ccc(OC)c(S(=O)(=O)N(C)C)c1)n1nnc(-c2ccc(Cl)cc2)n1 15196533 OULCIOMQUHUTHP-INIZCTEOSA-N 478.962 2.842 0 40 JFAB Cc1cccc(OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c1C 15316979 KAYUCWFXEPOHPM-UHFFFAOYSA-N 473.595 2.942 0 40 JFAB Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)O[C@@H](C)C(=O)NC(=O)NC(C)C)cc3C2=O)c1 16828952 MVQZBYSZOYYYGX-HNNXBMFYSA-N 451.479 2.884 0 40 JFAB CCOC(=O)[C@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@H]1c1ccc(OC)c(O)c1 20801964 OKGVVPBHHGBYLC-RTWAWAEBSA-N 453.495 2.902 0 40 JFAB CCn1c(=O)c2ccccc2n(CC(=O)Nc2nc(-c3ccc(OC)c(OC)c3)cs2)c1=O 21677735 SPZXVJMAKHIGMF-UHFFFAOYSA-N 466.519 2.963 0 40 JFAB C[C@@H](OC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)N(C)Cc1cccc(F)c1 22043596 TYWSUZJQSRJYFA-QGZVFWFLSA-N 462.543 2.817 0 40 JFAB CCOC(=O)C1CCN(C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(F)cc2)CC1 22247014 IRUSJWFKCNGFRF-OAQYLSRUSA-N 462.543 2.517 0 40 JFAB Cc1cc(C)c(-c2csc(NC(=O)CN3CCN([C@H](C)C(=O)NC4CC4)CC3)n2)c(C)c1 22275639 OMBYDNCGTJPGQK-GOSISDBHSA-N 455.628 2.959 0 40 JFAB Cc1n[nH]c(C)c1NC(=O)CN1CCN(Cc2nc3scc(-c4cccs4)c3c(=O)[nH]2)CC1 22799635 RPXSPDJDADNWOC-UHFFFAOYSA-N 483.623 2.809 0 40 JFAB COc1ccc(-c2cc(COC(=O)[C@H]3C[C@H](O)CN3S(=O)(=O)c3ccc(C)c(C)c3)on2)cc1 23043591 PVFSLXRVLZNFHN-FDDCHVKYSA-N 486.546 2.834 0 40 JFAB O=C(CSc1nnc(N2CCCC2)n1C[C@@H]1CCCO1)Nc1ccc(CN2CCOCC2)cc1 24574721 FFTAWVBNBODHNT-NRFANRHFSA-N 486.642 2.620 0 40 JFAB COc1ccccc1N1CCN(C(=O)C2CCN(S(=O)(=O)Cc3cccc(C)c3)CC2)CC1 24611998 FJWNHEWOKZTQQR-UHFFFAOYSA-N 471.623 2.894 0 40 JFAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCC(NC(=O)c3ccc(F)cc3)CC2)c1 25210693 RGCRIDNZXGFJGW-UHFFFAOYSA-N 467.950 2.764 0 40 JFAB CCCn1c(N2CCN(C(=O)c3ccc(OC)c(OC)c3)CC2)nc2cc3c(cc2c1=O)OCCO3 28555949 AVFIPBMUBPPXCS-UHFFFAOYSA-N 494.548 2.557 0 40 JFAB CCn1c(=O)c2ccccc2n(CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1=O 30057835 QRAZYTCBJOGFDJ-UHFFFAOYSA-N 460.456 2.551 0 40 JFAB O=C(CCn1cnc2ccc(Br)cc2c1=O)NCc1ccc(N2CCCC2)nc1 31316356 GIAXLIJBCNRZLD-UHFFFAOYSA-N 456.344 2.861 0 40 JFAB CCN(Cc1ccc(OC)c(OC)c1)C(=O)COC(=O)c1ccc2c(c1)nc(C)c(=O)n2CC 32745456 WWFAHYQGKDHNEN-UHFFFAOYSA-N 467.522 2.948 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc2nnc(S[C@@H](C)C(=O)Nc3ccc4c(c3)OCCO4)n2c1 32858531 QKMBWKYZINXZJT-AWEZNQCLSA-N 491.595 2.650 0 40 JFAB C[C@H](NC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)c1ccc(-n2cncn2)cc1 32863113 LEHPVTQLBYWUCJ-SFHVURJKSA-N 480.594 2.533 0 40 JFAB COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)C[C@@]3(O)OC[C@@]4(C)O[C@@]5(OC)CC[C@](C)([C@@H]1C2)[C@]43O5 36378990 UEVWVMGTABEFID-VAQHHFECSA-N 488.533 2.751 0 40 JFAB biogenic,in-vitro CC[C@H](CCNC(=O)CCCN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C)N1CCCC1=O 58268037 BOMIPFARVOQHLI-CJAUYULYSA-N 454.571 2.673 0 40 JFAB COc1ccccc1N1CCN(C(=O)Cn2c(=O)n(-c3cccc(C)c3)c(=O)c3sccc32)CC1 67217875 KVKVMHGWXWZWOB-UHFFFAOYSA-N 490.585 2.880 0 40 JFAB CCOc1ccc(CNC(=O)c2cnc(N3CCN(c4ccccc4F)CC3)nc2N)cc1 67336636 MZHMFYXQKOSOJY-UHFFFAOYSA-N 450.518 2.853 0 40 JFAB CCOC(=O)/C=c1\s/c(=C/c2cccc(F)c2)c(=O)n1Cc1cc(Cl)cc2c1OCOC2 96794259 DAERGFLCMJDLPB-UAHVXYDKSA-N 475.925 2.790 0 40 JFAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 222641576 WBBKGZJCUNIXTB-KRWDZBQOSA-N 463.575 2.924 0 40 JFAB CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 222939635 RTEZETBCHLULBU-NRFANRHFSA-N 485.606 2.596 0 40 JFAB O=C(O)c1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)c1 223153895 LAOLNQXPGADXLW-GOTSBHOMSA-N 477.590 2.875 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 223576912 DBZWQDXQPYBYAO-INIZCTEOSA-N 467.538 2.593 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 224043733 LOJRZRXOFFWQBI-IBGZPJMESA-N 475.611 2.649 0 40 JFAB Cc1ccc(OCCNC(=O)c2cc(S(=O)(=O)N3CCN(C)CC3)ccc2C)cc1Cl 224173227 NXRXRXHRBKTNOR-UHFFFAOYSA-N 466.003 2.702 0 40 JFAB CC(C)CSc1nnc(NC(=O)c2ccc(CS(=O)(=O)N3CCOCC3)cc2)s1 224728072 GGSAKOSHNUIYKT-UHFFFAOYSA-N 456.615 2.701 0 40 JFAB COCCNC(=S)Nc1nc(N2CCCCC2)cc(N2CCN(c3ccccc3)CC2)n1 225897724 ONQPNBYCAPWTNV-UHFFFAOYSA-N 455.632 2.726 0 40 JFAB CN(C)c1ncc(-c2ccc(Cl)cc2)c([C@@H]2CCCN(C(=O)CN3C(=O)CCC3=O)C2)n1 257206203 BCHXJIHXLRCOIH-MRXNPFEDSA-N 455.946 2.718 0 40 JFAB CNC(=O)c1cnn2c([C@H]3CCN(C(=O)c4ccnc(Cc5ccccc5OC)c4)C3)ccnc12 257324167 WNMLRKOZEFXLQF-IBGZPJMESA-N 470.533 2.713 0 40 JFAB COc1ccc(OC)c(N2C[C@H](C(=O)OCC(=O)Nc3cc(Cl)ccc3OC)CC2=O)c1 408667421 TZDKYLKEVQWBRF-CYBMUJFWSA-N 462.886 2.901 0 40 JFAB COc1cc(CN2CC[C@H](O)[C@@](O)(COc3ccc(F)c(C)c3)C2)ccc1OCCn1ccnc1 585281175 FYEJJLDLWLJUBG-UIOOFZCWSA-N 485.556 2.795 0 40 JFAB COc1ccc(NS(=O)(=O)Cc2ccc(NC(=O)[C@H](Cc3ccccc3)NC(N)=O)cc2)cc1 614099995 QEXYLVACAJCYCV-QFIPXVFZSA-N 482.562 2.855 0 40 JFAB Cc1cc2cc(CN(C[C@H]3COCCO3)S(=O)(=O)c3ccc(F)cc3)c(=O)[nH]c2cc1C 1335239 VSJYZMNMZFNSOG-FQEVSTJZSA-N 460.527 2.890 0 40 JFAB COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccccc3Cl)o2)cc1 2723436 ZOANZVSYMLIEKY-UHFFFAOYSA-N 494.957 2.926 0 40 JFAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Nc2cccc3c2C(=O)NC3=O)cc1 3307141 MOGDBSPXICORGE-UHFFFAOYSA-N 465.487 2.656 0 40 JFAB COc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)c(OC)c1 3372759 FIHZGADKAWBTQQ-UHFFFAOYSA-N 464.430 2.889 0 40 JFAB CCOC(=O)[C@H]1[C@@H](c2ccc(OC)c(Br)c2)[C@@H](C(=O)OCC)C(=O)C[C@]1(C)O 4090211 XOELAUOMTDQLPE-LJCCNALRSA-N 457.317 2.624 0 40 JFAB CCOC(=O)CC[C@H](NC(=O)[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(C)=O)C(=O)OCC 6546143 LAZWHUPSJRHVFT-BJKOFHAPSA-N 498.576 2.704 0 40 JFAB CCOC(=O)CC[C@@H](NC(=O)[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(C)=O)C(=O)OCC 6546169 LAZWHUPSJRHVFT-DNQXCXABSA-N 498.576 2.704 0 40 JFAB O=C(CSc1nnc(Cc2ccccc2)n1-c1ccc(F)cc1)NCCN1C(=O)CSC1=O 9125896 DDQJSWSGKZDIOY-UHFFFAOYSA-N 485.566 2.901 0 40 JFAB O=C(CN1C(=O)NC2(CCCCC2)C1=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 9139848 RSRCMRQNNHVMKD-UHFFFAOYSA-N 454.449 2.735 0 40 JFAB CCCn1c(CSc2nnnn2-c2ccccc2)nc2cc(S(=O)(=O)N(C)C)ccc21 9224057 NSCCNFUWSHDASJ-UHFFFAOYSA-N 457.585 2.965 0 40 JFAB C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)N1CCC(C(=O)Nc3ccc4c(c3)OCO4)CC1)C2=O 9536272 OKBIXTXVGRMDJV-QMTYFTJSSA-N 498.580 2.729 0 40 JFAB CCCCc1ccc(-n2c(C)c(C)n3c4c(=O)n([C@H](C)C(=O)OC)c(=O)n(C)c4nc23)cc1 9713016 POYOHPCSYJQVAY-MRXNPFEDSA-N 451.527 2.832 0 40 JFAB Cc1ccc(S(=O)(=O)NCc2ccco2)cc1C(=O)OCC(=O)Nc1nnc(-c2ccccc2)o1 9962781 UNMQGGOQBHBUPT-UHFFFAOYSA-N 496.501 2.912 0 40 JFAB COc1ccc(OC)c(NC(=O)CSc2nc(=O)n(Cc3ccccn3)c3c2CCC3)c1 10186707 FPDFSGQPEBFKOW-UHFFFAOYSA-N 452.536 2.923 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1)c1ccc(-n2cccc2)cc1 12534662 AAVAHHTWSBGHGG-UHFFFAOYSA-N 468.579 2.730 0 40 JFAB CCOc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCN(C(C)=O)CC3)ccc2Cl)cc1 12544763 MBFQQPIUPGJVAD-UHFFFAOYSA-N 465.959 2.844 0 40 JFAB O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)Nc1cc(Cl)ccc1F 12870719 VGSBJBOOESFKQS-UHFFFAOYSA-N 451.951 2.913 0 40 JFAB Cc1cc2oc(=O)c(CC(=O)N[C@H]3CS(=O)(=O)C[C@H]3O)c(C)c2c2occ(-c3ccccc3)c12 12895030 JIJLVQHEGYTCGZ-RBUKOAKNSA-N 481.526 2.640 0 40 JFAB biogenic Cc1cc(C)n(-c2ccc(N3CCN(S(=O)(=O)c4cccc(Br)c4)CC3)nn2)n1 13009506 GYLYTBKZDSFTKN-UHFFFAOYSA-N 477.388 2.553 0 40 JFAB CS(=O)(=O)N1CCc2cc(C(=O)CN3C(=O)NC(c4ccccc4)(c4ccccc4)C3=O)ccc21 13014281 KJYOCPBTSORNQZ-UHFFFAOYSA-N 489.553 2.687 0 40 JFAB COc1cccc([C@@H](c2nnnn2C(C)(C)C)N2CCN(C(=O)c3ccco3)CC2)c1OC 13504072 OBZAFBSQXJWDEA-IBGZPJMESA-N 454.531 2.586 0 40 JFAB COCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21 13508755 GCGQOJBDGZDGJA-RUZDIDTESA-N 457.534 2.964 0 40 JFAB O=C(NCC(=O)N1CCC(C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)CC1)c1ccccc1 13629860 LOYVSBBDBNPGIL-UHFFFAOYSA-N 483.996 2.819 0 40 JFAB CCOC(=O)C1=C(COC(=O)[C@H]2COc3ccc(Cl)cc3C2)NC(=O)N[C@@H]1c1ccco1 16797293 DTLOFJJTODPTLD-BFUOFWGJSA-N 460.870 2.899 0 40 JFAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCc2ccc(OC)c(OC)c2)cc1Cl 20016247 MQXUZIWMNZPQBT-ZDUSSCGKSA-N 456.948 2.739 0 40 JFAB CC[C@@H](C)NC(=O)Cn1c(=O)n(CCCCC(=O)NCCc2ccccc2)c(=O)c2ccccc21 20153027 PRZOQILUILVUPT-HXUWFJFHSA-N 478.593 2.607 0 40 JFAB COc1cccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCN2CCOCC2)c1OC 20308912 GWSRAJRKAWEDHV-QFIPXVFZSA-N 464.518 2.996 0 40 JFAB CCNC(=O)CN1CCN([C@H](C(=O)O)c2c[nH]c3cc(OCc4ccccc4)ccc23)CC1 20726187 YTKQRORCYXYKFK-DEOSSOPVSA-N 450.539 2.626 0 40 JFAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(Cc3ccccc3)CC2)N[C@H]1c1cccc(Cl)c1 20801622 YSIUJLDNRJIBJY-RTWAWAEBSA-N 454.958 2.864 0 40 JFAB CCn1c(=O)c2ccccc2n(CC(=O)NC[C@H](c2ccccc2Cl)N2CCCC2)c1=O 22619515 VQIZQLQILFHPJP-OAQYLSRUSA-N 454.958 2.790 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCc1ccc(CN2CCOCC2)cc1 22756235 NLSUFELPUVVRBZ-UHFFFAOYSA-N 471.623 2.932 0 40 JFAB COc1ccc(OCCN2CCN(C(=O)c3cc(S(=O)(=O)N4CCCC4)ccc3C)CC2)cc1 23866392 KNZRNJGLKGRJOM-UHFFFAOYSA-N 487.622 2.625 0 40 JFAB Cn1ncc2c(N3CCN(Cn4nc(/C=C/c5ccc(F)cc5)[nH]c4=S)CC3)ncnc21 25150849 XXZOMACEVMNSRT-QPJJXVBHSA-N 451.535 2.707 0 40 JFAB O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 25151227 LYCZGKLKNOLACA-FQEVSTJZSA-N 455.580 2.891 0 40 JFAB CCC(CC)[C@H](CNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(C)s2)C1)N1CCOCC1 30943949 QEIYCEIKHYZWHJ-PMACEKPBSA-N 471.689 2.710 0 40 JFAB O=C(CCC(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1)c1ccc(Br)cc1 32983302 FYOQLFKSQIBJEL-NRFANRHFSA-N 487.350 2.923 0 40 JFAB O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)NCCSc1ccccc1 35300934 NKLYIQQHJXNFIW-UHFFFAOYSA-N 498.468 2.664 0 40 JFAB CC(C)[C@H](NC(=O)CN1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccc2c(c1)OCCCO2 35380400 LOKIKHNVJKCFOG-VWLOTQADSA-N 487.622 2.668 0 40 JFAB Cc1ccc(Cl)cc1N1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCC(C)C)CC1 57120999 NEWZPBLDLSYIAH-UHFFFAOYSA-N 473.021 2.764 0 40 JFAB COC(=O)C1=C(CN2CCN(c3ccccc3C)CC2)NC(=O)N[C@@H]1c1cccc(OC)c1 57414692 WHFBPIYSYOFKCX-HSZRJFAPSA-N 450.539 2.607 0 40 JFAB Oc1c(I)cc(C(=S)N2CCOCC2)cc1I 59515284 FRMHXNSZPOXYOI-UHFFFAOYSA-N 475.089 2.609 0 40 JFAB CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CNCc1cccc(Cl)c1 61886735 CMNTVUZKKPRQTJ-UHFFFAOYSA-N 495.045 2.935 0 40 JFAB O=C(NCCN1C(=O)S/C(=C/c2ccc(F)cc2)C1=O)[C@@H]1CC(=O)N(Cc2ccco2)C1 97674613 MKKNMXPVTRLGBP-BFERYNQYSA-N 457.483 2.620 0 40 JFAB O=C1[C@@H]2[C@H]3CCCN3[C@]3(C(=O)Nc4c(C(F)(F)F)cccc43)[C@@H]2C(=O)N1c1ccc2c(c1)OCO2 100210178 HYBOVSJRJVUKAN-SWDAYOAKSA-N 485.418 2.865 0 40 JFAB C[C@H](NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1)C(=O)NCCc1ccccc1 101466905 ABASSXYAPCMPJL-ILWGZMRPSA-N 471.623 2.635 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 222459250 RCIJZMIGHKEIGZ-MRXNPFEDSA-N 451.976 2.578 0 40 JFAB COCCCNC(=O)c1ccccc1NC(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O 222634301 MXVQXHJIMXMBOB-UHFFFAOYSA-N 477.583 2.646 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O 223031415 LBFXJEPBVWWDLF-IBGZPJMESA-N 496.029 2.976 0 40 JFAB COC(=O)c1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)c1 223165636 ZEQGMZGIZUREMG-ZEQRLZLVSA-N 491.617 2.964 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 223567887 BVDRRPTVXMGTEU-FQEVSTJZSA-N 459.612 2.931 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 223608377 WYRALQSUQPXJSM-KRWDZBQOSA-N 466.003 2.968 0 40 JFAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCCO)c(C)n1CCCN1CCOCC1 223612309 GPJQSKLHOMSIFE-PKTZIBPZSA-N 457.644 2.577 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 224159463 KCFUYHIAFBQWNG-FQEVSTJZSA-N 475.611 2.713 0 40 JFAB COc1cccc(-c2noc(CN(C)S(=O)(=O)c3nnc(NC(=O)c4ccccc4)s3)n2)c1 224412495 HFLTUAPXPYADSE-UHFFFAOYSA-N 486.535 2.670 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 224681593 BZAFZPNRXBZISX-SFHVURJKSA-N 463.575 2.844 0 40 JFAB COc1ccc(CNC(=O)[C@@H]2[C@H]3C(=O)N(CCC(C)C)[C@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@@]2(C)O4)cc1 245230125 LXOPWKWDGZDGIV-MKLBPNHFSA-N 497.636 2.813 0 40 JFAB COc1ccc(CCNC(=O)[C@H]2CN(C)C[C@H]2c2ccc(CNCc3cnc(OC)nc3)cc2)cc1 257334821 YHMMQKCORVFRPC-UIOOFZCWSA-N 489.620 2.788 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NCC(C)C)cc1 260939416 NWFSQVGRHAOXMI-LJQANCHMSA-N 477.602 2.944 0 40 JFAB COc1ccc(N(CC(=O)N2CC(=O)Nc3ccccc32)S(=O)(=O)c2ccccc2)c(OC)c1 408624200 GCSYVZKXUCGVJN-UHFFFAOYSA-N 481.530 2.884 0 40 JFAB CCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(C(=O)OCC)cc2)cc1 408662598 KIVQEKOPDFJZNQ-UHFFFAOYSA-N 470.478 2.941 0 40 JFAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(C(=O)OC)cc3)C2)cc1 408664233 YVHWAVYZCYKFQG-IBGZPJMESA-N 496.516 2.965 0 40 JFAB COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccccc3OC)[C@H]2c2ccc(OC)cc2)cc1 409059898 YIVULXXTBZFBRT-PVTRQTPWSA-O 460.510 2.729 0 40 JFAB CCc1nnsc1C(=O)N1CCN(C(C)C)CCCN(C(=O)COC)c2ccccc2C1 643554613 MPUHTYRWODOAQT-UHFFFAOYSA-N 459.616 2.836 0 40 JFAB CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)CN3CCCCC3)CCO2)C1=O 643557860 YLDOBSRJAAEASL-AREMUKBSSA-N 457.615 2.724 0 40 JFAB COc1ccccc1OCC(=O)Nc1sc2c(c1C(=O)N[C@@H]1CCS(=O)(=O)C1)CC[C@H](C)C2 2402187 OWWBRMYIFVNSKA-LSDHHAIUSA-N 492.619 2.816 0 40 JFAB CC(C)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)c2C(N)=O)C1 3007196 WBWZUKUODVJRGU-UHFFFAOYSA-N 476.624 2.650 0 40 JFAB CC(C)(C)NC(=O)[C@@H](c1ccc(F)cc1)N(Cc1cccnc1)C(=O)c1snc(C(N)=O)c1N 6074516 KDXWHGCGAFKGML-GOSISDBHSA-N 484.557 2.657 0 40 JFAB CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCC2)C(C)C)cc1 6601012 IKXNNYKQQIMMFL-LJQANCHMSA-N 473.599 2.953 0 40 JFAB CCOc1c(OC)cccc1[C@H]1CN2C(=O)CN(CCO)C(=O)[C@]2(C)c2[nH]c3ccccc3c21 8789848 DMOFDNGZXFOIKQ-DWXRJYCRSA-N 463.534 2.599 0 40 JFAB biogenic Cc1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)c3ccc(Br)cc3)CC2=O)cc1 8927547 ILVNWNBEDRNDGC-INIZCTEOSA-N 459.296 2.677 0 40 JFAB O=C(CC[C@@H]1N=C(O)N(CCc2c[nH]c3ccc(F)cc23)C1=O)NCc1ccc2c(c1)OCO2 8991794 QXHVRTTVYCKRPY-IBGZPJMESA-N 466.469 2.800 0 40 JFAB COc1ccccc1CNC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 9128356 KLBUOKNHAGQADF-UHFFFAOYSA-N 480.542 2.920 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(O)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 9136468 KEXUDVIVFQKOSM-FNUHDPNESA-N 480.542 2.521 0 40 JFAB COCCn1c(N)c(N(Cc2ccccc2)C(=O)c2cc3c(F)cccc3s2)c(=O)[nH]c1=O 9222720 IMZQCEDKQGZQIL-UHFFFAOYSA-N 468.510 2.966 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NS(=O)(=O)c1ccc2c(c1)CC(=O)N2 9468250 BNOFLJSAKWNHLB-UHFFFAOYSA-N 479.580 2.555 0 40 JFAB O=C(NC[C@H]1CCCO1)c1ccccc1NCc1cc(=O)n2cc(Br)ccc2n1 9477513 KOXUCRJTDGQOIJ-MRXNPFEDSA-N 457.328 2.978 0 40 JFAB O=C(NC[C@@H]1COc2ccccc2O1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl 9641271 VHCZTLDTGDBNNM-CYBMUJFWSA-N 487.361 2.584 0 40 JFAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1)C2=O)NC(=O)NCc1ccco1 9670443 CRWHHZRTKCGQKU-UHFFFAOYSA-N 481.848 2.916 0 40 JFAB O=C(CCn1c(=O)oc2ccccc21)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 9730341 QKMDPNUVHKKNPQ-UHFFFAOYSA-N 465.531 2.671 0 40 JFAB Cc1cc(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)NCCc2ccccc2)ccc1F 9748648 HABDMICEAYECRR-FQEVSTJZSA-N 475.586 2.543 0 40 JFAB COc1ccc(Cn2nnnc2S[C@@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1 9782936 VRWXEXSIABPYJH-INIZCTEOSA-N 479.566 2.647 0 40 JFAB CCOc1ccc(S(=O)(=O)NCCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 10031248 CXQISHINJRCDBW-UHFFFAOYSA-N 495.623 2.567 0 40 JFAB COc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)cc(Cl)c1OCC(N)=O 10078935 MEUZIJJLXVIMCN-AWEZNQCLSA-N 495.985 2.886 0 40 JFAB C[C@@H](OC(=O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl)C(=O)NC1CC1 10318028 RECUIPBDXPLIFI-MRXNPFEDSA-N 491.997 2.675 0 40 JFAB CCOC(=O)C1=C(COC(=O)c2cc3ccccc3oc2=O)NC(=O)N[C@H]1c1ccc(OC)cc1 11341492 OGXBEIKIXYUGLQ-NRFANRHFSA-N 478.457 2.830 0 40 JFAB O=C1c2ccccc2S(=O)(=O)N1CCSc1nc2ccccc2c(=O)n1C[C@H]1CCCO1 11363617 XDLSGHYMHDYNQH-OAHLLOKOSA-N 471.560 2.512 0 40 JFAB Cn1ccnc1[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccccc1 12575061 FPGLGCTUBSSTPW-NRFANRHFSA-N 456.543 2.866 0 40 JFAB CCOC(=O)c1c(NC(=O)CSc2nnnn2C[C@@H]2CCCO2)sc2c1CC[C@@H](C)C2 12817923 BAJUDFWZWSDBNV-OLZOCXBDSA-N 465.601 2.946 0 40 JFAB COCCCN(C(=O)CCCOc1cccc(C)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 13073664 BLKZZYPYMPCMRS-UHFFFAOYSA-N 480.565 2.704 0 40 JFAB CCCC1(CCC)NC(=O)N(CN2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)C1=O 13100725 VYBXVZNWAYIOGY-UHFFFAOYSA-N 490.548 2.860 0 40 JFAB Cc1ccc(Cn2nc(C)c3cc(C(=O)N4CCN([C@H]5CCS(=O)(=O)C5)CC4)sc32)cc1 13128594 PCRBQQLLMQJZKW-IBGZPJMESA-N 472.636 2.708 0 40 JFAB O=C1CC2(CCCCC2)C(=O)N1CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 14245683 VXOHXDSIHLCYST-UHFFFAOYSA-N 455.580 2.813 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc(N(C)S(=O)(=O)CC)cc2)cc1 14397216 JURJTKHVZGSNTA-UHFFFAOYSA-N 453.586 2.755 0 40 JFAB O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1 15332516 BULSBCCYYZEDNM-UHFFFAOYSA-N 486.440 2.559 0 40 JFAB CCn1cc(C(=O)N2CCN(CC(=O)Nc3ccccc3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 16839115 ZTCXEPCMEIVBNE-UHFFFAOYSA-N 484.560 2.555 0 40 JFAB Cc1ccc(-c2cc(C(=O)N3CCOCC3)c3c(C)nn([C@@H]4CCS(=O)(=O)C4)c3n2)cc1 17051332 SQYKCTDURYLBSH-GOSISDBHSA-N 454.552 2.547 0 40 JFAB CCOc1ccc(S(=O)(=O)c2cnc(SCC(=O)NCc3cccc(OC)c3)nc2O)cc1 17308137 BIRGRQHKEBPKDS-UHFFFAOYSA-N 489.575 2.831 0 40 JFAB Cc1ccc(NC(=O)CN2CCN(CC(=O)N3C[C@H](C)C[C@@H](C)C3)CC2)cc1Br 22929653 OKDJSMMZNCBJGI-IAGOWNOFSA-N 465.436 2.818 0 40 JFAB O=C(NCc1ccccc1OC(F)(F)F)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 24986891 SGJUXTWRSUFTNP-UHFFFAOYSA-N 461.437 2.940 0 40 JFAB C[C@H]1CN(S(=O)(=O)N2CCN(c3cc(C(F)(F)F)nc4ccccc34)CC2)C[C@H](C)O1 26776414 KBRCUGZOAFMHLW-GJZGRUSLSA-N 458.506 2.730 0 40 JFAB Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 27097187 HXGKLMJYMVFMLK-BXWFABGCSA-N 483.432 2.880 0 40 JFAB Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)N2CCCN(CC(=O)N3CCCC3)CC2)cc1 28092486 RHLRYZYDYHHLGT-UHFFFAOYSA-N 484.622 2.566 0 40 JFAB Cc1cccc(N2CCN(C(=O)c3ccccc3NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)CC2)c1 28333181 WWFUXYOXZKVSEN-UHFFFAOYSA-N 491.573 2.928 0 40 JFAB COc1ccc(CNC(=O)[C@@H](C)[C@@H]2CC[C@@]3(C)CC[C@H](NS(C)(=O)=O)[C@@H](C)[C@@H]3[C@H]2O)cc1 30884224 DIUGRXZSJCSFTC-DZLLZJFYSA-N 466.644 2.689 0 40 JFAB biogenic,in-vitro COc1ccc(CCN2C(=O)C[C@@H](N3CCN(Cc4ccc(Cl)s4)CC3)C2=O)cc1OC 32814514 IOXZBSAMGREVDY-GOSISDBHSA-N 478.014 2.907 0 40 JFAB O=C(CN1CCN(S(=O)(=O)c2cccc(F)c2)CC1)N1CCS[C@H]1c1ccccc1F 35380014 RXAVGWBKNJXUAC-NRFANRHFSA-N 467.563 2.545 0 40 JFAB COC(=O)c1cc(C)nc2nc(S[C@@H](C)C(=O)NC34CC5CC(CC(C5)C3)C4)[nH]c(=O)c12 48355203 OZSMDKBTVKQEIT-WIKAJDCBSA-N 456.568 2.979 0 40 JFAB COC(=O)C1=C(CN2CCN(c3cccc(C)c3)CC2)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1 57414484 HZJOIYDUHNPBAX-XMMPIXPASA-N 480.565 2.615 0 40 JFAB CCOC(=O)C1=C(CN2CCN(Cc3ccccc3)CC2)NC(=O)N[C@H]1c1cccc(OC)c1 57414741 OOQUKDVASJUXGH-DEOSSOPVSA-N 464.566 2.684 0 40 JFAB COc1cccc(CNC(=O)Cn2c(=O)n(-c3ccccc3F)c(=O)c3sccc32)c1OC 57490548 XEJAHRCFGNVMQJ-UHFFFAOYSA-N 469.494 2.687 0 40 JFAB Cc1cc2nn(CC(=O)Nc3ccc(F)cc3F)c(=O)n2c(N2CCc3ccccc3C2)n1 57505872 SXKJXKUFIRPIGR-UHFFFAOYSA-N 450.449 2.679 0 40 JFAB O=C(CN1CCN(c2ccc(O)cc2)CC1)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 58173836 OOHMLJZQTNGFKY-UHFFFAOYSA-N 472.611 2.718 0 40 JFAB COc1ccccc1NC(=O)C1CCN(C(=O)NCc2ccccc2NS(C)(=O)=O)CC1 58198241 MQGUIKQKCHETSZ-UHFFFAOYSA-N 460.556 2.627 0 40 JFAB O=C(Cn1nc(N2CCN(c3cccc(Cl)c3)CC2)ccc1=O)NCc1cccc(F)c1 61717583 RBQDBQBKLIDGNC-UHFFFAOYSA-N 455.921 2.679 0 40 JFAB COc1cccc(C(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 101021787 XIFSVJBSGJOGLU-ZGJXEWGXSA-N 459.498 2.840 0 40 JFAB Cc1ccc(N2C(=O)C[C@@H](N3CCN([C@@H]4CC(=O)N(c5ccc(C)c(C)c5)C4=O)CC3)C2=O)cc1C 101598454 MJAWQDVBXKZWNG-DNQXCXABSA-N 488.588 2.502 0 40 JFAB COc1cccc(CN(C(=O)CN(c2ccccc2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)c1 223035013 FUDMGBGTKLYSCI-SFHVURJKSA-N 475.611 2.793 0 40 JFAB CN(C)S(=O)(=O)N(CC(=O)NCCOc1ccccc1C(C)(C)C)c1ccc(F)cc1 223701822 TVPDLEPEBTWONW-UHFFFAOYSA-N 451.564 2.931 0 40 JFAB COc1ccc(S(=O)(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)cc1I 223848537 UOOLVRGTSWAXEQ-NSHDSACASA-N 495.360 2.743 0 40 JFAB CC[C@H](C(=O)NCc1ccc(CN2CCOCC2)cc1)N(c1cc(C)cc(C)c1)S(C)(=O)=O 224579483 XCKRGYFAHRDIFY-XMMPIXPASA-N 473.639 2.997 0 40 JFAB CC[C@H](c1nnnn1C[C@H]1CCCO1)N(Cc1cc2cc3c(cc2nc1O)OCO3)C[C@H]1CCCO1 253500318 BMSVTIBRIMWQGY-SFHLNBCPSA-N 496.568 2.967 0 40 JFAB O=C(CC1(COc2ccc(Cl)cc2)CCN(C(=O)c2cncnc2)CC1)N1CCOCC1 257201041 AFXSZRQELUZYHQ-UHFFFAOYSA-N 458.946 2.680 0 40 JFAB CCc1nccn1CC(=O)N1CCO[C@]2(CCCCc3ccccc3OCCN(CC)C2=O)C1 643557820 XEDJNILLIXHMIP-AREMUKBSSA-N 468.598 2.697 0 40 JFAB O=C(NCCCN1CCCC1)c1ccc2c(c1)Cc1cccc(c1)C(=O)NCCOCCO2 643572439 CBRYPHXTILFBDJ-UHFFFAOYSA-N 451.567 2.632 0 40 JFAB CCCc1ccc(CN2CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)CN(C(C)=O)CC2)o1 643913276 OTHYVEOAKNWJIC-TWJOJJKGSA-N 482.662 2.846 0 40 JFAB Cc1cccc(C(=O)N2CC3(C2)[C@@H](C(=O)N2CCOCC2)c2ccccc2C(=O)N3C(C)C)c1 1549167812 RPWFXDVRTCHJIT-HSZRJFAPSA-N 461.562 2.696 0 40 JFAB COC(=O)c1cnc(C2CCN(C(=O)c3nc(N(C)C)ncc3Br)CC2)s1 1557543720 VDRMUIDGRHOSNX-UHFFFAOYSA-N 454.350 2.568 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OC)c(=O)n2[C@@H]1c1cccs1 635032 DFCRYUGDIZNKRZ-LYPXWFNGSA-N 470.572 2.877 0 40 JFAB Cc1ccc(Cn2c(SC[C@H](O)COc3ccccc3C)nc3c2c(=O)[nH]c(=O)n3C)cc1 1518676 BDOPRPAPAHUOKU-GOSISDBHSA-N 466.563 2.620 0 40 JFAB Cc1ccc2c(c1C)NC(=O)[C@]21N[C@@H](CCC(=O)O)[C@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]21 2127339 HSQYHTRAVXDHOS-UJAPCULTSA-N 481.936 2.742 0 40 JFAB biogenic COC(=O)c1c(NC(=O)COC(=O)CCN2C(=O)c3ccccc3C2=O)sc2c1CC[C@@H](C)C2 2888534 VQSKTNXJZHZEEJ-CYBMUJFWSA-N 484.530 2.828 0 40 JFAB CCOC(=O)CSc1nc2ccc(N3CCOCC3)cc2c(=O)n1Cc1ccc2c(c1)OCO2 2976204 CZZUEQUIRYSDOP-UHFFFAOYSA-N 483.546 2.665 0 40 JFAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccc(S(N)(=O)=O)cc3)ccc2C)cc1 3317154 CBKYVALISKSPFT-UHFFFAOYSA-N 473.576 2.682 0 40 JFAB COCCOC(=O)c1c(NC(=O)CNc2ccc(OC)c(Cl)c2)sc(C(N)=O)c1C 3342753 OKRQTBOYZIQGEJ-UHFFFAOYSA-N 455.920 2.671 0 40 JFAB Cc1cccc(N(CC(=O)NC2CCCC2)C(=O)C[S@](=O)CC(=O)Nc2ccc3c(c2)OCO3)c1 4411391 WNSBLEIZGDYXMW-DHUJRADRSA-N 499.589 2.503 0 40 JFAB CCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccc(Cl)cc1 6149694 SORXCWFMTULHHW-AWEZNQCLSA-N 452.964 2.799 0 40 JFAB CN(Cc1ccccc1)Cc1cn(C[C@H]2C[C@@H]3CCN2C[C@@H]3C(=O)NCc2ccccc2)nn1 8297706 CORYEROGAGVTKZ-DMDYGQEQSA-N 458.610 2.937 0 40 JFAB biogenic,in-vitro Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2ccccc2C(=O)c2cccs2)CC1 8853271 JOBFJAGXZMIHTR-UHFFFAOYSA-N 459.549 2.731 0 40 JFAB O=C(CCn1c(=O)[nH]c(=O)c2ccccc21)N1CCC[C@@H](c2nnc3ccc(C(F)(F)F)cn23)C1 9114542 DHVNGOIQTYWFNM-CQSZACIVSA-N 486.454 2.548 0 40 JFAB O=C(CNc1ccccc1N1CCCCC1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 9140003 DRLFFFGMDTVISU-UHFFFAOYSA-N 458.584 2.748 0 40 JFAB O=C(NC[C@H]1COc2ccccc2O1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 9396777 XVMLGWOXHCIWAC-KRWDZBQOSA-N 450.944 2.697 0 40 JFAB COc1ccccc1N1CCN(C(=O)c2cccc(S(=O)(=O)NCc3cccnc3)c2)CC1 9442443 OUUDJQQIVUIEOP-UHFFFAOYSA-N 466.563 2.531 0 40 JFAB COc1cc(CN(C)C(=O)c2ccc(OC)c(S(=O)(=O)N(C)C)c2)ccc1OC(F)F 9607981 KTPHLNIMMODVFD-UHFFFAOYSA-N 458.483 2.828 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)COc2ccc(OC)cc2)c1 9616762 ZWLNQBMOIHBIGF-UHFFFAOYSA-N 477.583 2.580 0 40 JFAB CN(C(=O)COC(=O)c1oc2ccccc2c1COc1ccccc1)[C@H]1CCS(=O)(=O)C1 9662422 QKAPWURSTRNYSQ-INIZCTEOSA-N 457.504 2.814 0 40 JFAB O=C(NCc1ccc2c(c1)OCO2)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1 9683493 NNPNLNYTOBOWPA-UHFFFAOYSA-N 468.487 2.553 0 40 JFAB CCS(=O)(=O)c1ccc2oc(SCC(=O)N(c3ccccc3)[C@@H]3CCS(=O)(=O)C3)nc2c1 9780181 PXJGMEBEDCSRQG-MRXNPFEDSA-N 494.616 2.934 0 40 JFAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)/C=C/c1cnn(Cc2ccccc2)c1 9950343 NADZFOQHQDMDME-CZQLGGELSA-N 467.595 2.776 0 40 JFAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)NC3CCCCC3)C2=O)cc1 9953498 IFNVZXQQFNUARN-UHFFFAOYSA-N 451.523 2.948 0 40 JFAB CCOC(=O)C1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)CC1 9974443 QWBIVUZXLUUVFF-MRXNPFEDSA-N 487.416 2.652 0 40 JFAB COc1cc(OC)c(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)cc1OC 12768454 RKYYTTOOOUEJSL-UHFFFAOYSA-N 474.579 2.738 0 40 JFAB O=C(CN(CCc1ccccc1)C(=O)CN1C(=O)COc2ccccc21)NCc1cccs1 13086323 YCYQDHGTDIZNTJ-UHFFFAOYSA-N 463.559 2.861 0 40 JFAB O=C(NCCN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O)[C@H]1CC(=O)N(Cc2ccco2)C1 13100796 MKKNMXPVTRLGBP-PACYTGELSA-N 457.483 2.620 0 40 JFAB C[C@@H]1CN(C(=O)CSc2nc3cc(S(=O)(=O)N4CCCCC4)ccc3o2)C[C@@H](C)O1 13118032 HJEIBGLXUDOSPT-HUUCEWRRSA-N 453.586 2.730 0 40 JFAB CNC(=O)[C@@H]1CN(CC(=O)N2N=C(c3ccc(OC)cc3)C[C@@H]2c2ccco2)c2ccccc2O1 13128828 UAUBNAZJEGCBPH-QPPBQGQZSA-N 474.517 2.980 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCN(CC(=O)N[C@H](Cc2ccccc2)c2ccccc2)CC1 13165017 JHZIPRVRGTZFEW-HSZRJFAPSA-N 482.606 2.698 0 40 JFAB COc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCCC2)c2ccccc2OC)cc1 13612359 RFQTUMSNXOCLNZ-UHFFFAOYSA-N 475.611 2.891 0 40 JFAB Cc1nn(CC(=O)c2ccc(N3CCCC3=O)cc2)c(C)c1S(=O)(=O)N(C)Cc1ccco1 14245072 SQUIXPBQDOBWPH-UHFFFAOYSA-N 470.551 2.923 0 40 JFAB CCS(=O)(=O)N(CC(=O)N1CCN(c2cc(Cl)ccc2C)CC1)c1ccc2c(c1)OCCO2 14399257 OVRYTJRPTPUPIF-UHFFFAOYSA-N 494.013 2.925 0 40 JFAB CN(Cc1cc([N+](=O)[O-])ccc1Cl)C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 15553962 ZPQQPLSCUIEZIW-UHFFFAOYSA-N 453.904 2.541 0 40 JFAB O=C([C@H]1CN(C(=O)c2cccc(I)c2)c2ccccc2O1)N1CCOCC1 16964272 UFVZNXJFVJIOBY-GOSISDBHSA-N 478.286 2.558 0 40 JFAB O=S(=O)(NCCc1csc2nc(-c3cccc(F)c3)nn12)c1ccc2c(c1)OCCO2 17155192 WLROAXHTZDDAHD-UHFFFAOYSA-N 460.512 2.889 0 40 JFAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)Nc1cccc2nsnc12 19078605 PGYHENOIAHSKGW-UHFFFAOYSA-N 462.443 2.876 0 40 JFAB COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)N3CC[C@@H](C)[C@@H]4CCCC[C@@H]43)=C2)cc1OC 20467491 JIXVCQKQWSIIOC-AYBZRNKSSA-N 461.584 2.994 0 40 JFAB COc1ccc([C@@H](CNC(=O)CCNS(=O)(=O)c2ccc(C(C)=O)cc2)N2CCCC2)cc1 21911869 UBINYGOOMBZCMD-HSZRJFAPSA-N 473.595 2.520 0 40 JFAB NS(=O)(=O)c1ccc(CCNC(=O)[C@@H]2CCCN(c3ccc(-c4ccc(F)cc4)nn3)C2)cc1 23142822 NBNMPENYMDMYEB-LJQANCHMSA-N 483.569 2.505 0 40 JFAB O=C(Nc1cccc(C(=O)N2CCN(C[C@H]3CCCO3)CC2)c1)c1cc(=O)[nH]c2ccccc12 23864520 IEUIXMGFDIBRJH-HXUWFJFHSA-N 460.534 2.717 0 40 JFAB O=C(C1CCN(S(=O)(=O)Cc2ccccc2F)CC1)N1CCN(Cc2ccccc2)CC1 24613116 DKXUUBXVGLHNPE-UHFFFAOYSA-N 459.587 2.712 0 40 JFAB CC(C)c1ccc(NS(=O)(=O)c2cccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)c2)cc1 31772927 RWTKXJTYNDUSON-LJQANCHMSA-N 457.595 2.572 0 40 JFAB COc1cn(-c2ccccc2)nc1C(=O)O[C@H](C)C(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1C 32736708 SSVAONGFQMPZEM-MRXNPFEDSA-N 486.550 2.624 0 40 JFAB CC(C)OC(=O)CN1C(=O)[C@H]2[C@@H]3C[C@@H]([C@H]4[C@H](c5cccs5)c5sc(=O)[nH]c5S[C@@H]43)[C@H]2C1=O 35053081 HBLVDLZQMWYJPL-RXPYQUJRSA-N 490.628 2.923 0 40 JFAB CC(=O)[C@H]1C[C@H](CC(=O)N[C@H](O)C(Br)(Br)Br)C1(C)C 35181690 ACVOQMCJYKGONO-NQMVMOMDSA-N 463.992 2.901 0 40 JFAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@@H](C(=O)Nn2cnc3ccccc32)C(C)C)c1 40019975 CQTJXWQLCQCIQA-OAQYLSRUSA-N 471.583 2.592 0 40 JFAB NC(=O)[C@@H]1CCCN(c2ccc(NC(=O)COc3ccc(F)cc3Br)cn2)C1 40105185 ZALMZAXVAWTTGK-GFCCVEGCSA-N 451.296 2.702 0 40 JFAB O=C([C@@H]1CCCN1S(=O)(=O)c1ccccc1)N1CCC(N2CCc3ccccc3C2)CC1 40150151 UMGLREFEHRQFMJ-DEOSSOPVSA-N 453.608 2.889 0 40 JFAB CCCn1c(N)c(C(=O)CN(C)[C@H](C)c2cccc(NC(=O)c3ccccc3)c2)c(=O)[nH]c1=O 57763564 UQPQGMNFTHREDK-MRXNPFEDSA-N 463.538 2.657 0 40 JFAB CCCC1(CCC)NC(=O)N(CC(=O)NCCN2C(=O)S/C(=C/c3ccc(F)cc3)C2=O)C1=O 96544235 GIRBLCYGTADJPT-GHRIWEEISA-N 490.557 2.869 0 40 JFAB COc1ccc([C@@H]2Cn3nnc(C(=O)N4CCN(C(=O)c5cc(C)ccc5C)CC4)c3CO2)cc1 97943552 DWSNXXYTEULCPB-QHCPKHFHSA-N 475.549 2.773 0 40 JFAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 222493957 CEMRCDHSHCWOFD-BDTNDASRSA-N 453.583 2.968 0 40 JFAB CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 224625263 NJYRLGRVOOAORY-OAQYLSRUSA-N 485.606 2.597 0 40 JFAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 225095263 WYFGFVOGXBASOG-JOCHJYFZSA-N 459.612 2.949 0 40 JFAB CCCNC(=O)c1ccccc1NC(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O 225299805 KGHCFLDZFJBTDA-UHFFFAOYSA-N 475.567 2.783 0 40 JFAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(CC(=O)N3CCCC3)cc2)cc1C 226060428 MVYYUVNVMHDAAG-UHFFFAOYSA-N 473.595 2.818 0 40 JFAB O=C1NC[C@@H]2C=CC[C@@H](CCOc3ccccc3C(=O)N3CCN(C4Cc5ccccc5C4)C[C@@H]13)O2 253401558 NGJFFHZGMFWHJL-GNKBHMEESA-N 487.600 2.593 0 40 JFAB CN1CCN(C(=O)C[C@@]2(COc3cccc(Cl)c3)CCCN(C(=O)C3CCOCC3)C2)CC1 257314322 UWKHZNLDRQZZPN-VWLOTQADSA-N 478.033 2.918 0 40 JFAB COCCNS(=O)(=O)c1ccc(OCC(=O)N[C@H](C)CCc2ccccc2)c(Cl)c1 408635372 AEYOQGOMJUGAOO-MRXNPFEDSA-N 454.976 2.781 0 40 JFAB COc1ccc(Cl)cc1NC(=O)COC(=O)[C@H](C(C)C)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408657408 JYASLAYDQWUALH-FQPNBZCCSA-N 462.930 2.886 0 40 JFAB COCCCNC(=O)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1OC 408700930 OKXVIJRQXFLNLK-UHFFFAOYSA-N 489.594 2.888 0 40 JFAB CCO[C@@H](C)C(=O)Nc1nnc(S[C@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)s1 513729957 UKIGEPJAALBIFW-UONOGXRCSA-N 490.611 2.819 0 40 JFAB COCCNC(=O)C[C@@H]1CCN2C[C@@H]1/C=C/COc1ccccc1CN(C1CCCC1)CC2=O 514287565 MFCBXRZLHQNRPZ-GWTYWRTGSA-N 469.626 2.997 0 40 JFAB CNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12 604418981 CAHSEJDURVNKOV-OZXSUGGESA-N 480.524 2.501 0 40 JFAB biogenic COc1cc(/C=C/c2nn3c([C@@H]4CCCN(S(C)(=O)=O)C4)nnc3s2)cc(OC)c1OC 1501040253 IPEFWEQUHDZTNU-HSBSLETESA-N 479.584 2.521 0 40 JFAB CN(C)S(=O)(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)C2CCCC2)cc1 1333440 OBBOPFWKSRECRY-UHFFFAOYSA-N 465.597 2.509 0 40 JFAB O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)N[C@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O 2134863 OEYIEYBAPOFUKI-OAQYLSRUSA-N 462.458 2.660 0 40 JFAB biogenic C[C@H](C(=O)NCCS(=O)(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1 3104381 WVKBNXDSYLMBKS-GFCCVEGCSA-N 450.365 2.746 0 40 JFAB COCCCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccc(Br)cc3)cc2C1=O 3567067 CRCNTCBNVHHVFU-UHFFFAOYSA-N 475.295 2.877 0 40 JFAB COc1ccc2cc(CN(C[C@@H]3COCCO3)S(=O)(=O)c3ccc(Cl)cc3)c(=O)[nH]c2c1 8582821 DUZGEINFFUFFGA-LJQANCHMSA-N 478.954 2.796 0 40 JFAB COc1ccc(Br)c(C(=O)Nc2cc3c(cc2N2CCCC2)n(C)c(=O)c(=O)n3C)c1 8605460 RIEDJRSVNLAPSN-UHFFFAOYSA-N 487.354 2.861 0 40 JFAB CC[C@H](C(=O)NCc1ccco1)N(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccccc1 8677357 SKXVMQMAMHXJRY-HXUWFJFHSA-N 475.592 2.743 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)/C=C/c2cc(C)n(Cc3ccco3)c2C)CC1 8744904 WKGSQZXPSDUMRW-BQYQJAHWSA-N 472.567 2.897 0 40 JFAB CCc1ccc2c(COC(=O)CCNS(=O)(=O)c3ccc(C(C)=O)cc3)cc(=O)oc2c1 8851065 VRGCPOQYOLWZOQ-UHFFFAOYSA-N 457.504 2.970 0 40 JFAB O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2)C1)c1ccc(OC(=O)c2cccs2)cc1 8927390 RZTILDLNNDYEGD-GOSISDBHSA-N 492.509 2.887 0 40 JFAB O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)N[C@@H]1CCCc2ccccc21 9120120 JHTYROLEXWTJTP-HXUWFJFHSA-N 492.981 2.712 0 40 JFAB NC(=O)[C@@H]1CN(C(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)c2ccccc2O1 9172664 NKCOGWSARMQOEJ-FQEVSTJZSA-N 475.530 2.958 0 40 JFAB Cc1ccccc1-n1c(SCC(=O)N(C)C[C@H]2COc3ccccc3O2)nnc1N1CCOCC1 9209321 SJVXRDPBKKBPPV-IBGZPJMESA-N 495.605 2.803 0 40 JFAB Cc1noc(C)c1COc1ccc(C(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1 9255334 RWWCCBWPECSKAY-UHFFFAOYSA-N 475.505 2.628 0 40 JFAB O=S(=O)(c1ccc(Cl)c(NC(=S)Nc2ccc3c(c2)OCO3)c1)N1CCOCC1 9470916 CPKBTUKOQPEEHP-UHFFFAOYSA-N 455.945 2.899 0 40 JFAB O=C1CN(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)c2ccccc2N1 9478204 PLSTWFBHOLCMMY-UHFFFAOYSA-N 453.564 2.951 0 40 JFAB COc1cc(C(C)=O)ccc1COc1ccc(C(=O)OCC(=O)NC(=O)c2cccn2C)cc1OC 9544294 MHQHLGLWJJXFLY-UHFFFAOYSA-N 494.500 2.937 0 40 JFAB CCOc1c(CC)cnc2c1c(=O)n(CC(=O)Nc1ccccc1C(F)(F)F)c(=O)n2C 9571740 SFEWIQJYHRRNJB-UHFFFAOYSA-N 450.417 2.714 0 40 JFAB O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)C1CCN(C(=O)/C=C/c2ccccc2)CC1 9684204 VLVYRDJEXGPGAV-MDZDMXLPSA-N 483.590 2.598 0 40 JFAB CCOC(=O)Cn1c(=O)c2c(nc3n(-c4ccc(C)c(C)c4)c(-c4ccccc4)cn23)n(C)c1=O 9713267 VNSSXVPXRUDYKW-UHFFFAOYSA-N 471.517 2.986 0 40 JFAB O=C(CSc1ncc(CO)n1CC(=O)NC1CCCC1)Nc1ccc(Br)cc1 9827617 XKPIMBSPSKQVDJ-UHFFFAOYSA-N 467.389 2.928 0 40 JFAB CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccccc1)C(=O)Nc1ccc(N2CCCCCC2)cc1 9835045 IXRZDQZUGAJYAJ-JOCHJYFZSA-N 493.651 2.787 0 40 JFAB C[C@H](OC(=O)[C@@H]1Cc2ccccc2CN1S(C)(=O)=O)C(=O)Nc1ncc(Cl)cc1Cl 9959448 MFZMOQKXTZQWNZ-ZBEGNZNMSA-N 472.350 2.645 0 40 JFAB COc1ccc(C(=O)N2CCC[C@H](C(=O)Nc3ccccc3)C2)cc1S(=O)(=O)N1CCCC1 11002309 LFPWCCJLISGNNW-IBGZPJMESA-N 471.579 2.971 0 40 JFAB COc1ccc(N2CCCCS2(=O)=O)cc1S(=O)(=O)NCCc1c[nH]c2ccccc12 12004721 VUJZPMJBDMCTIU-UHFFFAOYSA-N 463.581 2.628 0 40 JFAB Cc1ccc(C)c(Cn2c(N3CCN(C/C=C/c4ccccc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)c1 12529891 MTEXETGYGUCISB-JXMROGBWSA-N 484.604 2.924 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)N3CCC(C(=O)N4CCCCCC4)CC3)cc2)C[C@@H](C)O1 12569500 ACQFPVWZIRGHHE-BGYRXZFFSA-N 491.654 2.739 0 40 JFAB O=C(NC1CC1)[C@H](c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 12746205 DFNBOROUXLLQER-FQEVSTJZSA-N 496.402 2.914 0 40 JFAB O=C(NCC(=O)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)C1CCCCC1 12865504 SQZPLIWDLLYWER-UHFFFAOYSA-N 462.399 2.523 0 40 JFAB C[C@@H]1C[C@@H]1C(=O)NCC(=O)NCCN1C(=O)S/C(=C\c2ccc(Cl)cc2Cl)C1=O 12996656 UDEILJNSUNGLDT-YILPWXTMSA-N 456.351 2.918 0 40 JFAB COc1ccc(C[C@H](NC(C)=O)C(=O)NC2CCN(C(=O)Nc3ccccc3)CC2)cc1OC 13085418 VVXUEVZKTATOIT-NRFANRHFSA-N 468.554 2.564 0 40 JFAB CCOC(=O)c1c(NC(=O)COC(=O)c2cc(Br)ccc2O)sc(C(=O)NC)c1C 13097308 MTEDWWIAHXJTJW-UHFFFAOYSA-N 499.339 2.856 0 40 JFAB Cc1cccc(N2N=C(C(=O)Nc3ccc(Cl)c(S(=O)(=O)N4CCOCC4)c3)CCC2=O)c1 13109431 HDZRGTREHHLZJR-UHFFFAOYSA-N 490.969 2.791 0 40 JFAB Cc1coc2c(C)c3oc(=O)c(CCC(=O)NCC(=O)N4CCC(C(=O)O)CC4)c(C)c3cc12 13591502 PRCFFBHRYXBIDZ-UHFFFAOYSA-N 468.506 2.836 0 40 JFAB Cc1ccc(N(CCCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)S(C)(=O)=O)cc1 13847254 FXMXINBXPYQHLB-UHFFFAOYSA-N 479.624 2.964 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3OCc3noc(C)n3)CC2)cc1 14774687 GLTJGSXMFZKOHF-UHFFFAOYSA-N 486.550 2.502 0 40 JFAB NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1OCc1nc2ccccc2n1C(F)F 14902891 FYEPJTHWNCREOV-UHFFFAOYSA-N 450.467 2.894 0 40 JFAB COc1ccc(OC)c(S(=O)(=O)N(C)CC(=O)Nc2ccc(I)cc2)c1 16188233 NASKJKNKCJFIAU-UHFFFAOYSA-N 490.319 2.568 0 40 JFAB CC(C)N(C(=O)[C@@H](C)OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1)C(C)C 16836172 HLNLGWKVRMLSFR-QGZVFWFLSA-N 453.605 2.728 0 40 JFAB C[C@@H]1CCC[C@H](NC(=O)NC(=O)CN(c2nccs2)S(=O)(=O)c2ccccc2)[C@@H]1C 19424914 KGRUUTJBVIUYJK-INMHGKMJSA-N 450.586 2.989 0 40 JFAB COC(=O)c1ccc([C@H]2c3c(oc4cc(OC)ccc4c3=O)C(=O)N2CCCN2CCOCC2)cc1 20308324 QEWVWPGJKBWBCS-QHCPKHFHSA-N 492.528 2.856 0 40 JFAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)NCc1ccc(CN2CCOCC2)cc1 24097344 FARMDGVLKCPPLX-UHFFFAOYSA-N 476.503 2.841 0 40 JFAB O=C(c1ccc(N2CCOCC2)nc1)N1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1 30125597 YEZQACYOYDSUEU-UHFFFAOYSA-N 450.461 2.775 0 40 JFAB C[C@@H]1NC(C(=O)Nn2cnc3scc(-c4ccccc4)c3c2=O)=NN(c2ccccc2)C1=O 32803730 UJQSLZPJDWRZOL-AWEZNQCLSA-N 458.503 2.534 0 40 JFAB CC(C)NC(=O)CCn1c(=O)c2ccccc2n2c(SCC(=O)NCc3ccc(F)cc3)nnc12 33292027 KUUHDIAWVPKGIA-UHFFFAOYSA-N 496.568 2.507 0 40 JFAB CC(=O)c1cccc(S(=O)(=O)N2CCN([C@H](C)C(=O)N3CCCc4ccccc43)CC2)c1 34884167 NDNLUVVJGCBNCO-GOSISDBHSA-N 455.580 2.563 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC3(CC2)N=C(c2ccc(Br)cc2)C(=O)N3)cc1 35432660 IHVYLBUBOSTDAM-UHFFFAOYSA-N 478.368 2.558 0 40 JFAB O=C(O)/C=C/C(=O)Nc1ccc2c([C@H](C(=O)O)N3CCN(Cc4ccccc4)CC3)c[nH]c2c1 36352828 VOBCVHIFNRBGJW-HCXLOTKHSA-N 462.506 2.691 0 40 JFAB O=C(NCc1cccs1)C(=O)NC[C@H](c1ccco1)N1CCN(c2ccc(F)cc2)CC1 56945519 DRLVJOFGGBJOMX-HXUWFJFHSA-N 456.543 2.776 0 40 JFAB COc1cccc(CNC(=O)CN2CCC3(CC2)NC(c2ccc(OC(F)(F)F)cc2)=NO3)c1 67317668 OFUYAICYUQMDIP-UHFFFAOYSA-N 478.471 2.984 0 40 JFAB CO[C@@]12C[C@@H]3[C@H]([C@@H](C)C1=CC(=O)O2)[C@@H](O)[C@@H](OC(C)=O)[C@@H]1[C@](C)(COC(C)=O)CCC[C@@]13C 67912877 HDDNZVWBRRAOGK-LICMSVOVSA-N 464.555 2.767 0 40 JFAB biogenic,in-vitro C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@H]4C[C@@H](O)[C@@]5(O)C[C@@H](O)[C@H](O)C[C@]5(C)[C@@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 70691532 JASYOPOIUHUBJK-NRTBXNIMSA-N 464.643 2.850 0 40 JFAB biogenic O=C1[C@@H]2[C@@H](N=NN2Cc2nc(-c3ccc4c(c3)OCO4)no2)C(=O)N1c1ccc(F)c(Cl)c1 101262693 ZYKXQBDURDNIMP-SJORKVTESA-N 470.804 2.751 0 40 JFAB O=C(CCN1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@H]34)[C@H]2C1=O)OCC(=O)c1ccc(Br)cc1 102084990 TVJBVDHEPWFWLX-XNCJAFBWSA-N 458.308 2.618 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 222856386 RTHJUAYFLITDJB-KRWDZBQOSA-N 479.574 2.544 0 40 JFAB CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 222935592 LCMDFNBYXGFCTP-HSZRJFAPSA-N 473.639 2.990 0 40 JFAB CC[C@H](C(=O)Nc1nnc(SCC(=O)OC)s1)N(c1cc(C)ccc1C)S(C)(=O)=O 223156785 KPVXDWIZZXEULC-CYBMUJFWSA-N 472.614 2.603 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 223620711 BUBMFXPEVUTRPJ-MRXNPFEDSA-N 467.538 2.593 0 40 JFAB CN(C)S(=O)(=O)c1ccc(OCCNC(=O)COc2ccc(Br)cc2Cl)cc1 224234839 AHJOHSJBXQEYLY-UHFFFAOYSA-N 491.791 2.927 0 40 JFAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 225398191 DAXQKYKDINIXES-ZWKOTPCHSA-N 493.601 2.932 0 40 JFAB Cc1ncoc1C(=O)N[C@@H]1C[C@@H](Oc2cccc(F)c2)[C@H](O)[C@H]1N1CCN(c2ccccc2)CC1 257225676 FHHGDOZPPTUXDE-LWSSLDFYSA-N 480.540 2.624 0 40 JFAB Cc1ccc(C)c(N([C@H](C)C(=O)NCc2ccc(CN3CCOCC3)cc2)S(C)(=O)=O)c1 260888107 HKQUTUBNDHTWNG-HXUWFJFHSA-N 459.612 2.607 0 40 JFAB CN1CCN(Cc2ccccn2)C[C@H]1c1nnc2ccc(C(=O)NCCc3cccs3)cn12 306135369 OOWXOSYEQAWMTG-NRFANRHFSA-N 461.595 2.647 0 40 JFAB NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(NC(=O)N3CCCCCC3)cc2)cc1 408584938 WVVKDFYFZGLKGV-UHFFFAOYSA-N 452.558 2.543 0 40 JFAB COC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)cc2)cc1 408663483 PTRSOXIWBPVSLV-PMACEKPBSA-N 462.458 2.724 0 40 JFAB COc1ccc(NC(SCC(=O)Nc2ccccc2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 409376451 AXLDTNQMGLSNPT-UHFFFAOYSA-N 454.508 2.741 0 40 JFAB CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)CCc3cnn(C)c3C)CCO2)C1=O 643557615 YRANIVNVJQCJJN-HHHXNRCGSA-N 482.625 2.913 0 40 JFAB Nc1nc(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)nc(-c2ccccc2)n1 4195301 VQXAGAGAHGOUBO-UHFFFAOYSA-N 452.540 2.938 0 40 JFAB CCN(CC)CCCNC(=S)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@H]1CCCO1 6193154 WWSWQTVSHZCEMH-LJQANCHMSA-N 474.627 2.844 0 40 JFAB O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1Cc1ccccc1)N1CCCCC1)OCCO3 6446647 YKHFZQNZNHVKOJ-QHCPKHFHSA-N 458.522 2.909 0 40 JFAB COC(=O)C1=C(N)Oc2cc(C)n(CCc3ccc(OC)c(OC)c3)c(=O)c2[C@H]1c1ccncc1 9009873 KUCHAGNROIBQHP-OAQYLSRUSA-N 477.517 2.679 0 40 JFAB Cc1cccc(-n2c(SCC(=O)c3cc(C)n(-c4nnc[nH]4)c3C)nnc2N2CCOCC2)c1 9338574 KKJGBAGCRHDVME-UHFFFAOYSA-N 478.582 2.913 0 40 JFAB CCOc1cc(C(=O)O[C@@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)ccc1OCC(C)C 9384493 BWPLYUKRNVUHTP-HNNXBMFYSA-N 464.540 2.952 0 40 JFAB CN(C)S(=O)(=O)c1cccc(C(=O)NCCc2nnc3c(C(F)(F)F)cc(Cl)cn23)c1 9409931 FHLQBQZHDKWVDB-UHFFFAOYSA-N 475.880 2.624 0 40 JFAB CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@@H](C)N2CCN(c3ccccn3)CC2)ccc1C 9493523 HPIIGWKOWDACGG-LJQANCHMSA-N 459.616 2.570 0 40 JFAB CCCn1c(CCC(=O)Nc2cccc(N3CCCC3=O)c2)nc2cc(S(N)(=O)=O)ccc21 9549983 NTXOPUVIUDBDFT-UHFFFAOYSA-N 469.567 2.792 0 40 JFAB COc1ccc(C(=O)Nc2cc3c(=O)[nH]cnc3cc2F)cc1S(=O)(=O)N1CCCCCC1 9591130 VOKBDUBZPGGHFE-UHFFFAOYSA-N 474.514 2.888 0 40 JFAB C[C@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)N1CCC(C(=O)Nc2ccccc2O)CC1 9593829 OMWRDQHIDDQCJF-CYBMUJFWSA-N 456.568 2.719 0 40 JFAB CC(C)[C@@H](NC(=O)c1c(F)cccc1F)C(=O)O[C@H](C)C(=O)c1ccc(NS(C)(=O)=O)cc1 9671734 JGAFTFBAGPWWJU-BFUOFWGJSA-N 482.505 2.905 0 40 JFAB Cc1cc(F)ccc1S(=O)(=O)N1CCCC[C@@H]1CCNC(=O)C(=O)NCc1ccccc1 9749583 ROEWXWLELHSFRE-HXUWFJFHSA-N 461.559 2.500 0 40 JFAB O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 9799228 NSVRVBKANFAMLQ-QFIPXVFZSA-N 486.590 2.775 0 40 JFAB C[C@H]1c2ccsc2CCN1C(=O)CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21 9870232 OPLKBOARNQYGCK-HNNXBMFYSA-N 475.592 2.977 0 40 JFAB O=C(CCc1ccc2c(c1)OCO2)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 10237505 ZHQQOFRGNQTMNK-UHFFFAOYSA-N 487.578 2.608 0 40 JFAB COc1ccc(S(=O)(=O)NC[C@H](c2cccnc2)S(=O)(=O)c2cccs2)c(OC)c1 12027121 VDJFOEBEYODAIM-GOSISDBHSA-N 468.578 2.654 0 40 JFAB Cc1cc(NC(=O)COc2ccc(F)cc2)n(-c2nc3c(cnn3-c3ccc(F)cc3)c(=O)[nH]2)n1 12444330 REJQVQPTMPXWQO-UHFFFAOYSA-N 477.431 2.899 0 40 JFAB O=C(NC1CCCC1)C(=O)N(Cc1ccco1)[C@H](C(=O)NC[C@H]1CCCO1)c1ccccc1 12640859 PZZPLVXZBLGQCZ-IRLDBZIGSA-N 453.539 2.704 0 40 JFAB COc1ccc(C)cc1N1C[C@@H](C(=O)O[C@@H](C)C(=O)Nc2ccc3c(c2)OCCO3)CC1=O 12850574 NUBISUQUZKFTRQ-HOTGVXAUSA-N 454.479 2.698 0 40 JFAB Cn1c(=O)c(C(=O)COC(=O)C2CCC(C(C)(C)C)CC2)c(N)n(Cc2ccccc2)c1=O 12985926 MWIKELOUFZMNNI-UHFFFAOYSA-N 455.555 2.756 0 40 JFAB COC(=O)C1(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC[C@@H]3C)c2)CCCCC1 13004312 VGTSACHWWATZEI-INIZCTEOSA-N 452.573 2.864 0 40 JFAB COc1ccccc1N1CCN([C@@H](c2ccc(F)cc2)c2nnnn2C[C@@H]2CCCO2)CC1 13504382 WSKDNJLBIMJHDQ-REWPJTCUSA-N 452.534 2.911 0 40 JFAB CCC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)Nc1cccc(S(=O)(=O)N(C)C)c1)C2=O 15589900 LQAPZRSUSGLNIW-UHFFFAOYSA-N 478.615 2.792 0 40 JFAB CN1C(C(=O)Nc2cnn(Cc3ccc(F)cc3)c2)=CC(c2ccc(F)cc2)=NS1(=O)=O 15673441 MHCXOSXIJMGIRA-UHFFFAOYSA-N 457.462 2.712 0 40 JFAB C[C@@H](OC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)C(=O)Nc1cccnc1Cl 15686991 CAAUTPJRNPZEPX-GFCCVEGCSA-N 488.349 2.593 0 40 JFAB COc1ccc(OC)c(S(=O)(=O)N(C)CC(=O)Nc2cc(OC)c(Cl)cc2OC)c1 16188058 LLEUVKKBSQPMNL-UHFFFAOYSA-N 458.920 2.634 0 40 JFAB CCN(CC)CCCNC(=O)NC[C@H]1CCC[C@H](CNC(=O)NCCCN(CC)CC)C1 19015496 YYFCLJLNIZFXFY-VXKWHMMOSA-N 454.704 2.855 0 40 JFAB CCC(C)(C)NC(=O)[C@H](c1cccs1)N(CCN1CCOCC1)C(=O)Cn1nnc2ccccc21 20109333 RLJUPUFJWDUUJT-QHCPKHFHSA-N 498.653 2.700 0 40 JFAB CS(=O)(=O)N(CC(=O)NCc1ccc(-n2ccnc2)cc1)c1ccccc1Br 20454045 GHYASMKMCLYMCP-UHFFFAOYSA-N 463.357 2.717 0 40 JFAB COc1ccc([C@@H](CNC(=O)c2ccc(=O)n(CCOc3ccccc3)n2)N2CCCC2)cc1 21912123 WQGCURGSGNOCSX-XMMPIXPASA-N 462.550 2.898 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(CCOc4ccccc4)CC3)CC2)c(C)c1 23641764 VZHWNGKXYLYGOG-UHFFFAOYSA-N 485.650 2.927 0 40 JFAB CC[C@@]1(c2ccccc2)NC(=O)N(CN2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)C1=O 23882053 AWRRGYXANQOKGF-SANMLTNESA-N 496.633 2.687 0 40 JFAB O=C(CCOc1ccccc1)N1CCN(S(=O)(=O)c2ccccc2Br)CC1 24925776 ZWVRANUUBGVLDP-UHFFFAOYSA-N 453.358 2.751 0 40 JFAB CCOC(=O)C1=C(COC(=O)C[C@H]2Oc3ccccc3NC2=O)NC(=O)N[C@@H]1c1ccc(Cl)cc1 29877840 FTOUUFLDJRWLTA-WIYYLYMNSA-N 499.907 2.844 0 40 JFAB O=C(C[C@@H]1N=C(O)N(Cc2ccc3c(c2)OCO3)C1=O)N1CCC(c2nc3ccccc3[nH]2)CC1 31807163 JUWCGXBARLXSNC-IBGZPJMESA-N 475.505 2.713 0 40 JFAB COc1ccc(OC)c2sc(N(CCN3CCOCC3)C(=O)Cn3c(=O)oc4ccccc43)nc12 36716124 LQLUWBLVVWSXQO-UHFFFAOYSA-N 498.561 2.587 0 40 JFAB CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)[C@@H]1C[C@H](O)CN1C(=O)Cc1ccccc1F 40116025 QRNUDFVTFMKLCR-UNMCSNQZSA-N 470.541 2.701 0 40 JFAB CC(C)CN(C(=O)Cn1nc(-c2ccc3ccccc3c2)ccc1=O)[C@@H]1CCS(=O)(=O)C1 44919272 CPRHXAXZGJUMBX-OAQYLSRUSA-N 453.564 2.735 0 40 JFAB Cc1ccc(S(=O)(=O)c2c(C)cc(C)n(CC(=O)NCc3ccc4c(c3)OCO4)c2=O)cc1 49421560 RPZGWBYJKVMWIK-UHFFFAOYSA-N 468.531 2.651 0 40 JFAB C[C@@H]1NC(C(=O)Nc2cc(F)c(I)c(F)c2)=NN(c2ccccc2)C1=O 68821694 VHCRUBGGFYGIGU-VIFPVBQESA-N 470.217 2.846 0 40 JFAB O=C(N/C(=C\c1ccc2c(c1)OCO2)C(=O)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)c1ccccc1 100392505 SOPYFJUGCBWBPY-UFVYOBOQSA-N 483.524 2.994 0 40 JFAB biogenic,in-vitro COc1ccc2c(c1)s/c(=N\C(=O)CSCC(=O)N1CCN(c3ccccc3)CC1)n2C 100825331 JQBIOHDVXRRLTH-VHXPQNKSSA-N 470.620 2.758 0 40 JFAB Cc1ccc(N([C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)S(C)(=O)=O)cc1 216458158 VZPTWURMUPSEJA-QGZVFWFLSA-N 488.591 2.984 0 40 JFAB C[C@@H](NC(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O)c1ccc2c(c1)OCCO2 222729813 GMFGHXDYSNCLBQ-MRXNPFEDSA-N 476.551 2.653 0 40 JFAB CN1CCN(S(=O)(=O)c2cc(C(=O)NCC3(c4ccccc4)CCOCC3)ccc2Cl)CC1 222938818 OTFKJIROXYYEOO-UHFFFAOYSA-N 492.041 2.754 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 222951012 ZUWXFDIVZTZGLL-NRFANRHFSA-N 463.575 2.925 0 40 JFAB Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)NCc2ccc(CN3CCCC3=O)cc2)s1 223187537 VXSXMUWUWQKCPW-UHFFFAOYSA-N 485.591 2.700 0 40 JFAB CC(C)CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(C)S(C)(=O)=O 223187979 JOHOHKPBARQHQO-QHCPKHFHSA-N 491.629 2.819 0 40 JFAB CC(C)CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 224502169 XILFVIFHWFSRQD-OAQYLSRUSA-N 488.654 2.531 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 224536799 UKZFPTRVMOHHEN-OAQYLSRUSA-N 479.574 2.544 0 40 JFAB CS(=O)(=O)N(CC(=O)NC[C@@H]1COc2ccccc2O1)c1ccc(OCc2ccccc2)cc1 225249317 ZKQHSESURDJOLM-JOCHJYFZSA-N 482.558 2.988 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)c2ccc(CC(=O)NCCSc3nc(C)n[nH]3)cc2)cc1 225982526 BQELIGRICSJTQC-UHFFFAOYSA-N 459.597 2.698 0 40 JFAB O=C(C[C@H]1CN(C(=O)CCN2CCCCCC2)CC[C@@H]1Oc1ccc(F)cc1)N1CCOCC1 257343645 ZTWJZJGKBRNROF-URXFXBBRSA-N 475.605 2.937 0 40 JFAB COCCCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cc(C)ccc3C)cc2)C1 408615024 KYFIIGHGVHFXEC-LJQANCHMSA-N 453.539 2.827 0 40 JFAB Cc1ccccc1C(=O)NCc1nnc(SCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)n1C 409158500 SZRIDUKJSPTSIR-UHFFFAOYSA-N 498.634 2.824 0 40 JFAB Cc1c(Cl)cccc1N(CC(=O)Nc1ccccc1C(=O)N1CCOCC1)S(C)(=O)=O 409317731 ROTNIXIYHVBEDT-UHFFFAOYSA-N 465.959 2.526 0 40 JFAB Cc1cc(CN2C(=O)CC3(CCN(S(=O)(=O)c4ccccc4C)CC3)n3nccc32)no1 1772596561 SWAHHBPGKQTRCL-UHFFFAOYSA-N 455.540 2.605 0 40 JFAB C[C@H]1Cc2ccccc2N1C(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1 930476 CQINZRYPPQINEF-INIZCTEOSA-N 475.574 2.552 0 40 JFAB O=C(COC(=O)c1cc(Br)ccc1O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 3237406 JHVRWRDROXLMGY-UHFFFAOYSA-N 483.340 2.735 0 40 JFAB O=C(CSc1nnc(-c2ccc3c(c2)OCO3)o1)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 3449882 FKOQQEVYMXHKFN-QGZVFWFLSA-N 487.559 2.773 0 40 JFAB O=C(COc1ccccc1)Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)c2cccc(C(=O)O)c2)C1 4236326 AMKDAUYSRMMUPR-FXAWDEMLSA-N 487.512 2.824 0 40 JFAB biogenic,in-vitro Cc1ccc(C)c(Cn2nnc3c(=O)[nH]c([C@@H]4CCCN(S(=O)(=O)c5ccc(F)cc5)C4)nc32)c1 6161857 HOWGKSGRIYBPEU-QGZVFWFLSA-N 496.568 2.887 0 40 JFAB COc1ccc(CN(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCC2)c2ccco2)cc1 6973558 KDKFDKJNRDPAPS-HXUWFJFHSA-N 497.577 2.868 0 40 JFAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)NCCc3ccc4c(c3)OCCO4)c12 8755579 QFOBTWCSICBOIN-SFHVURJKSA-N 496.589 2.720 0 40 JFAB O=C(Nc1ccc2c(c1)OCO2)c1cc(S(=O)(=O)NCCCN2CCCC2=O)ccc1Cl 8920501 XCSWSLXSGUKWKV-UHFFFAOYSA-N 479.942 2.612 0 40 JFAB CC(C)[C@H](NC(=O)N1CCN(C(=O)c2c[nH]c3ccccc23)CC1)C(=O)Nc1nccs1 8991458 BDDDRBVCQQCDQC-SFHVURJKSA-N 454.556 2.755 0 40 JFAB COc1ccccc1N1CCN(C(=O)CN2C(=O)N[C@@](C)(c3cccc4ccccc34)C2=O)CC1 9209250 RAFFODCBTCUBCK-MHZLTWQESA-N 472.545 2.964 0 40 JFAB COc1ccc(NC(=O)CSc2nncn2C(C)C)cc1S(=O)(=O)N1CCCCC1 9212726 CHZKCMLMRGSWKK-UHFFFAOYSA-N 453.590 2.773 0 40 JFAB CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)oc(C)c1C(C)=O 9244545 JAXFOQSNVSDAQY-UHFFFAOYSA-N 487.433 2.759 0 40 JFAB Cn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc2c(c1)OCO2 9263443 IZEHDMUTHLEYAQ-UHFFFAOYSA-N 459.915 2.858 0 40 JFAB C[C@H](C(=O)Nc1ccc2c(c1)OCCO2)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 9415691 FKKKUQDEXRUGEV-OAHLLOKOSA-N 453.495 2.864 0 40 JFAB COC(=O)Cc1c(C(=O)OC)sc(NC(=O)CSc2ccc(F)cc2)c1C(=O)OC 9589350 HRPKXXBTQBUPGJ-UHFFFAOYSA-N 455.485 2.907 0 40 JFAB CCOC(=O)C1=C(COC(=O)C2CCN(C(=O)C(C)(C)C)CC2)NC(=O)N[C@@H]1c1ccccc1 9783015 BXNRPLOAUKPVFV-HXUWFJFHSA-N 471.554 2.686 0 40 JFAB Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)OCC(=O)NN3C(=O)NC4(CCCCC4)C3=O)cc12 11478661 JQTKNQHKNPBHID-UHFFFAOYSA-N 499.524 2.977 0 40 JFAB COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1ccc(Br)c(C)c1 11906404 TWDUPFVVFXBVQF-UHFFFAOYSA-N 489.369 2.633 0 40 JFAB COc1ccccc1OCC(=O)N(Cc1ccc(Br)o1)[C@H]1CCS(=O)(=O)C1 11914058 YKNPJEUNKJXJLI-ZDUSSCGKSA-N 458.330 2.645 0 40 JFAB COc1ccc(S(=O)(=O)[C@H](CNS(=O)(=O)c2ccc3c(c2)OCO3)c2ccccc2)cc1 11999505 FQMWYAPHNDTDGQ-JOCHJYFZSA-N 475.544 2.917 0 40 JFAB CCOC(=O)c1c(NC(=O)COC(=O)CNC(=O)c2ccc(OC)cc2)sc2c1CCCC2 12599507 IDSWZSYIZUJIOM-UHFFFAOYSA-N 474.535 2.724 0 40 JFAB Cc1ccc([C@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)N2CCOCC2)o1 12622787 HONRINHNSKLYEF-QHCPKHFHSA-N 489.638 2.795 0 40 JFAB C[C@H](OC(=O)c1cccnc1SC(F)F)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 12847129 HSHGFOUGCPCCQH-NSHDSACASA-N 459.496 2.831 0 40 JFAB CC(C)(CNC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)N1CCCCC1 12887146 BTNIBPDWWQTQNO-UHFFFAOYSA-N 453.513 2.740 0 40 JFAB CC[C@H](C)[C@H](NC(=O)N1c2ccccc2NC(=O)[C@@H]1C(C)C)C(=O)N[C@@H](CCSC)C(=O)O 12891288 WEDOAJAGPMLNBD-CBVHJVASSA-N 478.615 2.917 0 40 JFAB biogenic CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)C23CC4CC(CC(C4)C2)C3)cc1 13100709 XVUIMSIVSOPOEH-UHFFFAOYSA-N 462.568 2.642 0 40 JFAB O=C(CSC(=S)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)Nc1ccc2c(c1)OCCO2 13572593 AGRSGPXAEMARLR-LSDHHAIUSA-N 457.577 2.695 0 40 JFAB COc1cc2cc(C(=O)N[C@@H](C)C(=O)Nc3ccc4c(c3)OCCO4)[nH]c2c(OC)c1OC 13735990 LPLAEPBMYVOLCQ-LBPRGKRZSA-N 455.467 2.722 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3ccnn3Cc3ccccc3)cc2)C[C@H](C)O1 14247302 PTCZKDHOYXGTSA-ROUUACIJSA-N 454.552 2.982 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1 14830013 WSMAZBTWLMRURL-UHFFFAOYSA-N 477.608 2.898 0 40 JFAB CC(=O)c1ccc(NC(=O)CSc2ncc(CO)n2CC(=O)NCc2ccc(F)cc2)cc1 16890736 NTPRUEMTRPNUGQ-UHFFFAOYSA-N 470.526 2.764 0 40 JFAB O=C([C@@H]1CN(C(=O)c2cccc(I)c2)c2ccccc2O1)N1CCOCC1 16964271 UFVZNXJFVJIOBY-SFHVURJKSA-N 478.286 2.558 0 40 JFAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3ccco3)cc(C(=O)NCc3ccncc3)c12 16993090 TTZDBNSISVHERK-MRXNPFEDSA-N 451.508 2.684 0 40 JFAB CCC[C@]1(C(=O)OC)N[C@H](c2ccc(OC)cc2OC)[C@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]21 20150833 QDNNJANLDZUYRT-BOCITWAFSA-N 496.516 2.595 0 40 JFAB CC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)Nc2nnc(C)s2)cn3C2CC2)CC1 20721873 NZSXOMMSNJTPMN-UHFFFAOYSA-N 470.530 2.556 0 40 JFAB CC(C)(C)c1cc(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)n([C@@H]2CCS(=O)(=O)C2)n1 22406783 XTXDBEFKVNAVLF-QGZVFWFLSA-N 494.639 2.577 0 40 JFAB COc1ccc(C(=O)CSc2nc(C3CC3)nc3c2c(=O)[nH]c(=O)n3C2CC2)c(OC)c1 23561479 BPQCTXUKOKBGLV-UHFFFAOYSA-N 454.508 2.684 0 40 JFAB COc1ccc(S(=O)(=O)N[C@H](C(=O)N(C)Cc2cnn(Cc3ccccc3)c2)C(C)C)cc1 24225236 CXACQQUCDLYZRN-QHCPKHFHSA-N 470.595 2.902 0 40 JFAB CC[C@@H](C)NC(=O)CCn1c(=O)c2ccccc2n2c(SCC(=O)NCCC(C)C)nnc12 33292167 NPDLBLRLTNIZKO-MRXNPFEDSA-N 472.615 2.603 0 40 JFAB O=C(CSc1ccc(S(=O)(=O)c2ccccc2)nn1)N1CCN(c2ccccc2)CC1 33298315 YIJYCPFGCCAGKN-UHFFFAOYSA-N 454.577 2.750 0 40 JFAB COc1ccc(C(=O)N[C@@H](CO)c2nnc(SCC(=O)Nc3ccccc3Cl)n2C)cc1 34890812 NPGHOZDGUFUXDW-KRWDZBQOSA-N 475.958 2.671 0 40 JFAB NC(=O)c1ccc(NC(=O)Cn2nc(-c3ccc(F)cc3)c3sc(N4CCCC4)nc3c2=O)cc1 35590665 STQRTZKVMYBZBE-UHFFFAOYSA-N 492.536 2.997 0 40 JFAB COc1ccc(C)cc1NC(=O)[C@H]1CC(=O)Nc2nc(N3CCc4ccccc4C3)[nH]c(=O)c21 40390745 BCTVOLUQBHHUAF-KRWDZBQOSA-N 459.506 2.714 0 40 JFAB CCc1ccc([C@@H]2NC(=O)NC(CN3CCN(c4ccccc4OC)CC3)=C2C(=O)OC)cc1 57415226 LPSUHEYDSJVMET-DEOSSOPVSA-N 464.566 2.861 0 40 JFAB O=C(Cn1c(=O)n(-c2cc(F)cc(F)c2)c(=O)c2sccc21)Nc1ccc2c(c1)OCO2 57494213 WNMQSXRRNRICBS-UHFFFAOYSA-N 457.414 2.860 0 40 JFAB COc1cccc(CNC(=O)Cn2c(=O)n(-c3ccc(F)cc3C)c(=O)c3sccc32)c1OC 67218626 XSRGUAVJKOKJKU-UHFFFAOYSA-N 483.521 2.995 0 40 JFAB COC(=O)c1sccc1S(=O)(=O)N1CCc2nc(NC(=O)c3ccoc3)sc2C1 90582853 SVYMOIAOMCBRJV-UHFFFAOYSA-N 453.523 2.584 0 40 JFAB COc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2Cc2ccc3c(c2)OCO3)cc1Cl 96347327 GZCJCVWUMLGLDQ-UHFFFAOYSA-N 493.907 2.792 0 40 JFAB O=C(O)CCCCCN1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5cccnc5)[C@H]34)[C@@H]2C1=O 217610425 VODJFQRTEAQHSN-LACHFOGHSA-N 499.614 2.950 0 40 JFAB O=C(O)CCCN1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5cccs5)[C@H]34)[C@@H]2C1=O 217631465 XEIVENHSMBTYFE-ILCZJCNISA-N 476.601 2.836 0 40 JFAB C[C@@H](NC(=O)CN(c1ccccc1Br)S(C)(=O)=O)c1ccc2c(c1)OCCO2 222669845 KDWNHRLNRYIFNE-CYBMUJFWSA-N 469.357 2.864 0 40 JFAB CCCC[C@@H](C(=O)OCC(=O)Nc1ccc(F)cc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C1=O 226413127 RFXGNCVBAWVNHX-STDRCYBHSA-N 454.498 2.919 0 40 JFAB CC(=O)N[C@@]12CCN(S(=O)(=O)Cc3cccc(Cl)c3)C[C@@H]1[C@@H](c1ccccc1)N(C(C)=O)C2 257207024 BGAKNAOZLVDDSK-WXFUMESZSA-N 490.025 2.970 0 40 JFAB O=C(CCn1ccnc1)N1CCC(COc2ccc(Cl)cc2)(CC(=O)N2CCOCC2)CC1 257326472 WXIRCWSZYOSZER-UHFFFAOYSA-N 474.989 2.863 0 40 JFAB 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O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1nc(-c2ccccc2)n(-c2ccccc2)n1 9585370 VIRWGCYXODOKGO-UHFFFAOYSA-N 485.500 2.669 0 40 JFAB O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)[C@H]1Cc2ccccc2CN1C(=O)c1ccco1 9715593 OADFRUQUWXTLQB-JOCHJYFZSA-N 495.557 2.506 0 40 JFAB CCOC(=O)C1=C(N)Oc2cc(C)n(C)c(=O)c2[C@]12C(=O)N(Cc1cccc(C)c1)c1ccccc12 9742993 GDKDCUOSDFJPOS-NDEPHWFRSA-N 485.540 2.961 0 40 JFAB COc1ccc(NC(=O)C(=O)NCC[C@H]2CCCCN2S(=O)(=O)c2ccc(C)cc2)cc1 9744687 ZCCUBIBCHULUMG-LJQANCHMSA-N 459.568 2.692 0 40 JFAB CCN(CC)CCn1c2c(c(SCC(=O)Nc3cc(OC)cc(OC)c3)nc1=O)CCC2 9745704 ZKAJPXBNNYZMLX-UHFFFAOYSA-N 460.600 2.822 0 40 JFAB COc1ccc(-n2c(C)cn3c4c(=O)n(Cc5ccccc5C)c(=O)n(C)c4nc23)c(OC)c1 9829395 MKDDJQOAHPMXKJ-UHFFFAOYSA-N 459.506 2.821 0 40 JFAB O=C(CSc1nnc(C2CC2)n1C1CC1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 9885594 TYYZIKDNILGIKO-UHFFFAOYSA-N 487.651 2.604 0 40 JFAB O=S(=O)(c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Br)cc1)N1CCCC1 10119317 QGLKDRGUYVKMFQ-UHFFFAOYSA-N 471.398 2.985 0 40 JFAB NC(=O)c1c(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)s2)sc2c1CCC2 10187188 CWGWWQPRXKQSLY-SNVBAGLBSA-N 460.002 2.842 0 40 JFAB Cc1cc(C)cc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C)C(=O)NCc2ccccc2)c1 12472684 BLABRKYFZFCEEX-OAHLLOKOSA-N 451.552 2.793 0 40 JFAB Cc1ccc(-c2nnn(CC(=O)N(CC(=O)NCc3ccccc3)c3ccc4c(c3)OCCO4)n2)cc1 12705708 RTYHTCXNIBIABA-UHFFFAOYSA-N 498.543 2.769 0 40 JFAB O=C(c1ccc(S(=O)(=O)C(F)F)cc1)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@@H]1CCCO1 12936030 SCOVKZAOERYWIR-HNNXBMFYSA-N 477.489 2.741 0 40 JFAB COCCNC(=O)[C@@H](c1ccccc1C)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 13508880 QOBUSGHDLWKWBF-XMMPIXPASA-N 461.522 2.865 0 40 JFAB COc1ccc(CNC(=O)C2CCN(C(=O)[C@@H](C(=O)c3ccccc3)n3ccccc3=O)CC2)cc1 13940269 WXVROCSWNHILTO-RUZDIDTESA-N 487.556 2.836 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cnn(C)c3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 13959720 FEHCEWHSOOOGNQ-MRCZTLKWSA-N 450.564 2.655 0 40 JFAB O=C(CNC(=O)c1ccccc1Br)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1 14113650 NDMVMDUFRGHKTR-UHFFFAOYSA-N 494.411 2.670 0 40 JFAB Cc1cc(-n2c(C)cc(C(=O)OCC(=O)N(C3CCCCC3)[C@@H]3CCS(=O)(=O)C3)c2C)no1 16695187 ZYRBSBXNYDVTEO-LJQANCHMSA-N 477.583 2.896 0 40 JFAB CCOc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)C(=O)NCc3ccccc3)cc2c1 19519930 IFHUJLDAMPSVGN-UHFFFAOYSA-N 464.566 2.971 0 40 JFAB CCOC(=O)c1c(C)c(C)n(Cc2cccs2)c1NC(=O)CN(CCOC)CCOC 22241951 LVTLDQWWJIXKTF-UHFFFAOYSA-N 451.589 2.925 0 40 JFAB O=C(CN1CCN(Cc2ccc3c(c2)CCO3)CC1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 22789259 DRGQJJFTJDFBHJ-UHFFFAOYSA-N 498.649 2.552 0 40 JFAB COc1ccc(NC(=O)[C@H](c2ccccc2)N2CCN(CC(=O)N3CCOCC3)CC2)cc1Cl 22789590 MOKLMRICPFGTCI-DEOSSOPVSA-N 487.000 2.505 0 40 JFAB Cn1nc(-c2ccc(Cl)cc2)cc1NC(=O)CN1CCN(Cc2cc(=O)n3ccsc3n2)CC1 22810957 OLLNCDQWVBPGMA-UHFFFAOYSA-N 498.012 2.566 0 40 JFAB O=C(CN1CCN(CC(=O)N2CCOCC2)CC1)Nc1ccc(Oc2ccccc2Cl)cc1 22933355 SODHRKAAYHSQTI-UHFFFAOYSA-N 472.973 2.547 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3ccccc3C)CC2)NC(=O)N[C@H]1c1ccc(OC)cc1 25791458 XXOAWVOSVVRDQN-DEOSSOPVSA-N 464.566 2.997 0 40 JFAB 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COc1ccc(-c2nnc(SCC(=O)N(C)CC(=O)Nc3ccccc3Cl)n2N)cc1OC 3443537 CVUYXWIRHNAFSL-UHFFFAOYSA-N 490.973 2.519 0 40 JFAB Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)O)cc2)cc1S(=O)(=O)N1CCCCC1 8720278 DSQVKCRRLSOLPW-UHFFFAOYSA-N 466.581 2.988 0 40 JFAB CSCC[C@H](C(=O)O[C@@H](C(=O)N1CCOCC1)c1ccccc1)N1C(=O)c2ccccc2C1=O 8748601 DFRCRAQBNMCZSN-NHCUHLMSSA-N 482.558 2.548 0 40 JFAB CCN(CC(=O)NCc1ccc(F)cc1)C(=O)CN1C(=O)N[C@@](C)(c2ccc3ccccc3c2)C1=O 8886631 AUCUZUPFMMLRQD-MHZLTWQESA-N 490.535 2.911 0 40 JFAB CCN(CC)C(=O)CSc1nnc(S[C@H](C)C(=O)Nc2ccc(C(N)=O)cc2)s1 9052281 LMHOTSZPXJLHIA-LLVKDONJSA-N 453.615 2.717 0 40 JFAB O=C(CCNC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)NCc1cccc(Cl)c1 9410654 YVUSTOJKWFPHLD-UHFFFAOYSA-N 481.977 2.703 0 40 JFAB COc1ccc(OC)c(NC(=O)CSc2nc(-c3cccs3)nc3c2c(=O)n(C)c(=O)n3C)c1 9411532 DUGLIPFHNWOREN-UHFFFAOYSA-N 499.574 2.504 0 40 JFAB Cc1csc(NC(=O)CSc2nc(C3CCCCC3)nc3c2c(=O)n(C)c(=O)n3C)n1 9517472 ONEJEMQAEDNWDA-UHFFFAOYSA-N 460.585 2.571 0 40 JFAB CC(C)CCN1C(=O)c2ccc(C(=O)OCC(=O)N3CCN(c4ccccc4)CC3)cc2C1=O 9613141 FSAFNBIATHDLAO-UHFFFAOYSA-N 463.534 2.834 0 40 JFAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)Nc3ccc4c(c3)NC(=O)[C@H](C)O4)c12 9638902 BRYKOMCYGHDUMG-XJKSGUPXSA-N 495.561 2.948 0 40 JFAB Cn1c(=O)c2c(nc3n2CC(c2ccc(F)cc2)=NN3Cc2c(F)cccc2Cl)n(C)c1=O 9707553 XWVLBBIRJNBAPD-UHFFFAOYSA-N 470.867 2.790 0 40 JFAB O=C(NCC[C@@H]1CCCCN1S(=O)(=O)c1cccs1)C(=O)NCc1ccccc1Cl 9747089 LZQKWYAXUCZBAZ-INIZCTEOSA-N 470.016 2.767 0 40 JFAB O=C(c1ccc(Br)cc1)N1CCN(c2ncnc3c2nnn3Cc2ccccc2)CC1 9851726 LKHKAUTUVUUAFS-UHFFFAOYSA-N 478.354 2.995 0 40 JFAB COc1ccc(CCNC(=O)c2ccc(C)c(NC3=N[C@@H]4CS(=O)(=O)C[C@@H]4S3)c2)cc1OC 9860645 ULQFLJWRKYJVDP-NQIIRXRSSA-N 489.619 2.665 0 40 JFAB COCC(=O)n1nc(NCc2ccc(OC)c(OC)c2)nc1NCc1ccc(OC)c(OC)c1 9907549 JXEVLMVSBTVZJH-UHFFFAOYSA-N 471.514 2.823 0 40 JFAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCN(C)C)c2cccc(Br)c2)cc1 10111542 WNGIVIJFKXFSIA-UHFFFAOYSA-N 454.390 2.631 0 40 JFAB COC(=O)C1=C(C(=O)c2ccc(Cl)cc2)[C@H](c2ccc(OC)c(OC)c2)n2nnnc2N1 10231952 MTPLRDJWWDCMBS-SFHVURJKSA-N 455.858 2.669 0 40 JFAB CCOC(=O)C1=C(COC(=O)c2cccc(OC)c2OC)NC(=O)N[C@H]1c1ccc(OC)cc1 11132367 CNGRWLVLEXEIRV-FQEVSTJZSA-N 470.478 2.741 0 40 JFAB O=C(O[C@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 12972634 RDVUSUCJTVKCJS-XDHUDOTRSA-N 493.541 2.801 0 40 JFAB O=C(CCN1C(=O)NC2(CCCCC2)C1=O)Nc1sc2c(c1C(=O)N1CCOCC1)CCCC2 12995455 SUODMDGAZNFTHZ-UHFFFAOYSA-N 488.610 2.683 0 40 JFAB O=C(c1ccc(Cl)c(S(=O)(=O)NC[C@@H]2CCCO2)c1)N1CCN(c2ccccc2)CC1 13096307 NTOKGQHLAQFPDP-IBGZPJMESA-N 463.987 2.760 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)c2ccc(Br)cc2)cc1 13100715 UCNIMKXSOBXWFI-UHFFFAOYSA-N 483.340 2.502 0 40 JFAB O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)N1CCN(C[C@H]2CCCO2)CC1 13114312 MSBUTLFNLPZYRF-LJQANCHMSA-N 470.035 2.842 0 40 JFAB Cc1cc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCN(c3cccc(C)c3C)CC2)ccc1F 13371909 KHNMXCMFGMELIC-GOTSBHOMSA-N 480.627 2.512 0 40 JFAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(OC)cc1 13503018 QOEXDBLRRZWRHY-JOCHJYFZSA-N 491.610 2.823 0 40 JFAB CCOC(=O)c1ccc(NC(=O)CN(c2ccc(OC)cc2OC)S(C)(=O)=O)c(C)c1 13670272 LMWGPBNSHJSAHO-UHFFFAOYSA-N 450.513 2.594 0 40 JFAB Cc1ccc(N2C[C@@H](c3nnc(NC(=O)CN4C(=O)c5ccccc5C4=O)s3)CC2=O)cc1 13944420 XETSVCPKXUGSKM-AWEZNQCLSA-N 461.503 2.602 0 40 JFAB CC[C@H](C)c1ccc(-c2csc(NC(=O)Cn3c(=O)c4c(ncn4C)n(C)c3=O)n2)cc1 14622744 SBJCEIKTBYGAFR-ZDUSSCGKSA-N 452.540 2.709 0 40 JFAB C[C@@H](C(=O)NCCc1ccc(S(N)(=O)=O)cc1)N(C)Cc1ccccc1N1CCCCC1 15103898 YSQNKGOODNSPMG-IBGZPJMESA-N 458.628 2.504 0 40 JFAB COc1ccc(C(C)=O)cc1CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OC(C)C 15356439 MCEGVXDJUBMZLO-UHFFFAOYSA-N 490.578 2.887 0 40 JFAB COc1ccccc1N1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc2)CC1 16248058 MQAUEGRZFOAMBW-UHFFFAOYSA-N 473.595 2.597 0 40 JFAB CCCn1c(=O)c2ccccc2n2c(S[C@@H](C)C(=O)N3CC(=O)Nc4ccccc43)nnc12 16872647 SINHHAHEVMCQJQ-AWEZNQCLSA-N 462.535 2.920 0 40 JFAB Cc1ccc(-c2csc3ncn(CC(=O)N4CCN(CCN5CCCC5)CC4)c(=O)c23)cc1 22931878 ARAWIEWEKMYZMD-UHFFFAOYSA-N 465.623 2.673 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(NC(C)=O)c3)CC2)cc1OC 23120507 LYAWXOIIRJODIE-UHFFFAOYSA-N 461.540 2.702 0 40 JFAB CC(C)(C)C(=O)COC(=O)[C@@H](CCS(C)(=O)=O)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 24522446 LOADEUFMAIHRKP-CQSZACIVSA-N 478.350 2.551 0 40 JFAB Cc1ccc(S(=O)(=O)Cn2nnnc2[C@H](c2ccccn2)N2CCN(c3ccccc3)CC2)cc1 26438988 GGTZZHXLWIJQOL-DEOSSOPVSA-N 489.605 2.720 0 40 JFAB Cc1cc(C)c(S(=O)(=O)NC(C)(C)CO)cc1N(C)S(=O)(=O)c1ccc(Cl)cc1 28465080 YAVQBYGEFXNDIY-UHFFFAOYSA-N 461.005 2.831 0 40 JFAB COc1ccccc1N1CCN(C(=O)/C=C/c2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2Cl)CC1 32975532 YIZPBXOGCMPQOT-IWAYRVGRSA-N 479.002 2.575 0 40 JFAB CC[C@@H](C)[C@H](NC(=O)[C@H]1N=C(c2csc([C@H](O)Cc3ccccc3)n2)O[C@H]1C)C(=O)OC 35198577 YHXNIADCBNGDJB-AJVNXVRISA-N 459.568 2.657 0 40 JFAB Cc1noc(C)c1CN1CCN([C@H](C(=O)O)c2cn(CC(=O)O)c3cc(Cl)ccc23)CC1 36352838 SKTPLRCYBHAIBN-NRFANRHFSA-N 460.918 2.928 0 40 JFAB COc1ccc2c(c1)c([C@@H](C(=O)O)N1CCN(c3ccc(C(C)=O)cc3)CC1)cn2CC(=O)O 36353938 SWOGKDHNLAPMBK-DEOSSOPVSA-N 465.506 2.885 0 40 JFAB COC(=O)C1=C(C)N=c2s/c(=C3/C(=O)Nc4ccccc43)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 38204764 VYVZLZDCRIPESO-MRJHHRETSA-N 473.554 2.854 0 40 JFAB CN(C)S(=O)(=O)c1ccc(C(=O)N2CCC[C@@H](c3nnc(-c4ccc5c(c4)OCO5)o3)C2)cc1 38899738 IDJDKGSKSXFPTH-QGZVFWFLSA-N 484.534 2.735 0 40 JFAB O=C(Cn1nc(N2CCN(Cc3ccccc3)CC2)ccc1=O)NCc1ccc(Cl)cc1 44916983 MDHJXNPTAUDUHT-UHFFFAOYSA-N 451.958 2.535 0 40 JFAB CCOC(=O)[C@H]1CCc2sc(NC(=O)c3ccc(NC(=O)c4cn(C)nc4OC)cc3)nc21 49025958 ORDAUAOYCYWFGM-AWEZNQCLSA-N 469.523 2.983 0 40 JFAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccccc3Cl)CC1)n2Cc1ccc(F)cc1 56952729 DBRBTKWKNVOHKO-UHFFFAOYSA-N 482.947 2.586 0 40 JFAB Cc1cccc(-c2noc(-c3cccn4c(=O)n(CC(=O)NCc5ccc(F)cc5)nc34)n2)c1 57503110 SSTDSOBSTQPQAD-UHFFFAOYSA-N 458.453 2.977 0 40 JFAB CC(C)(C)OC(=O)N1CCC[C@H]1[C@@H]1CCCCN1CC(=O)Nc1ccc(S(N)(=O)=O)cc1 62580419 AKPZRJVBLJKEAG-OALUTQOASA-N 466.604 2.527 0 40 JFAB CC(=O)c1ccc(N2CCN(CC(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)CC2)c(F)c1 62736060 RCPDZQRAFQKRNF-UHFFFAOYSA-N 488.585 2.574 0 40 JFAB O=C(Cn1c(=O)n(Cc2ccccc2F)c(=O)c2sccc21)N1CCN(c2ccc(F)cc2)CC1 67694854 CMTYAHHHJBADCW-UHFFFAOYSA-N 496.539 2.900 0 40 JFAB COc1ccccc1N1CCN(Cc2c(O)c(=O)cc(CN3CCc4ccccc4C3)n2C)CC1 95480190 AGLXFNINIDOESB-UHFFFAOYSA-N 474.605 2.980 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C 222926137 GPXDFNOKNGGERE-MRXNPFEDSA-N 499.008 2.645 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 223824585 WSZUKUNQXACUJE-GOSISDBHSA-N 463.575 2.925 0 40 JFAB Cn1c(=O)sc2cc(NC(=O)CN(c3cccc(Br)c3)S(C)(=O)=O)ccc21 225028554 OTYIJPFMIXDTKM-UHFFFAOYSA-N 470.370 2.767 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 225450613 AOIGUNSDFAXZIX-MRXNPFEDSA-N 496.427 2.687 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@H](C)c3cc(OC)ccc3OC)C2)cc1 260764555 JYDWTMVTFPACQL-SJORKVTESA-N 462.568 2.991 0 40 JFAB CCOC(=O)C1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OCC)c(C)c3)C2)CC1 408561111 QSOUXRYLHDIWHO-IBGZPJMESA-N 466.600 2.596 0 40 JFAB Cc1cc(Cl)ccc1N(CC(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1)S(C)(=O)=O 408614677 GGAXKGAZQJZXBX-KRWDZBQOSA-N 479.986 2.962 0 40 JFAB Cc1cc(N(CC(=O)N2CC(=O)Nc3ccccc32)S(C)(=O)=O)ccc1Br 408629483 BUXNITNRPZPEHJ-UHFFFAOYSA-N 452.330 2.509 0 40 JFAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCOCC3)c(Cl)c2)cc1 408637120 XZUYXRSDKRILFS-UHFFFAOYSA-N 454.932 2.777 0 40 JFAB Cc1cc(NC(=O)COC(=O)CCN2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)ccc1Br 408658748 IOAXKKAAUFWAGM-BIPCEHGGSA-N 463.328 2.660 0 40 JFAB CCOC(=O)C1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(SC)cc3)CC2)CC1 408681855 URWMHEUUFHFPNF-UHFFFAOYSA-N 454.614 2.611 0 40 JFAB CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cccc(OC)c4)c(=O)n32)cc1OCC 408933188 IFNYWRNKSWSRMH-ZWULCIMOSA-N 494.569 2.824 0 40 JFAB NC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)cc1 408962596 IGIHBPDZYVGFFO-SXGWCWSVSA-N 490.335 2.988 0 40 JFAB COC(=O)COc1c(Cl)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1OC 409202926 UIIVAIZYHHTPIO-LZYBPNLTSA-N 491.859 2.571 0 40 JFAB CC(=O)N[C@@H]1CO[C@@H]2CCCN(Cc3cccc(OCCN4CCCCC4)c3)[C@@H]2C[C@@]1(C)O 585272837 MZKWCUDLYGODFH-VEYUFSJPSA-N 459.631 2.560 0 40 JFAB COc1ccc(S(=O)(=O)N(Cc2cc3c(C)cc(C)cc3[nH]c2=O)C[C@H]2COCCO2)cc1 1335294 HWPZEHGJFXNBFU-FQEVSTJZSA-N 472.563 2.760 0 40 JFAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(S(=O)(=O)N4CCCC4)c3)cc2)no1 3202928 CLSAQLQGPVKXLH-UHFFFAOYSA-N 490.563 2.821 0 40 JFAB O=C(Nc1ccccc1F)[C@@H]1[C@H]2C=C[C@@]3(O2)[C@@H](C(=O)NC2CCCCC2)N(c2cccnc2)C(=O)[C@H]13 4093086 QPDUKYBTNFQFEO-YWZYQIPGSA-N 490.535 2.963 0 40 JFAB O=C(OCN1C(=O)c2ccccc2C1=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 8766718 LJMWLQCPCALKOI-UHFFFAOYSA-N 496.463 2.903 0 40 JFAB CC(=O)Nc1ccc(NC(=O)CSc2nc(CC(=O)N3CCC4(CC3)OCCO4)cs2)cc1 8850355 WMRJQWPVMSFIFS-UHFFFAOYSA-N 490.607 2.740 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N1CCN(c2ccccn2)CC1 8940042 YNKKXEDKGXCJAF-UHFFFAOYSA-N 458.584 2.617 0 40 JFAB CC(=O)N1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2ccccc2)C(c2ccccc2)=NN=3)c2ccccc21 8955683 ZYYFKUYFNMNLPN-COUQNMRISA-N 478.533 2.629 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@@]3(CCCc4sccc43)C2=O)cc1 9439445 PLIAGFDXHADYFA-JOCHJYFZSA-N 490.607 2.501 0 40 JFAB CCOC(=O)c1c(NC(=O)CSc2nnc(-c3cccs3)n2N)sc(C(=O)N(C)C)c1C 9463309 KZFIFMUQDLHKHF-UHFFFAOYSA-N 494.624 2.700 0 40 JFAB O=C(O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1 9495844 VIQAYGWSCICFAR-UHFFFAOYSA-N 460.508 2.586 0 40 JFAB CN(C)S(=O)(=O)c1cccc(NC(=O)COc2ccc(I)cc2)c1 9545515 TWLJKEBKOHZWNW-UHFFFAOYSA-N 460.293 2.559 0 40 JFAB C[C@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)Nc1cc2[nH]c(=O)[nH]c2cc1Br 9633039 ADEDPRARICFYCZ-VIFPVBQESA-N 495.717 2.572 0 40 JFAB CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc(OC(F)F)c3)CC2)cc1 9646308 FXOMMDJRRSCFKA-UHFFFAOYSA-N 468.478 2.611 0 40 JFAB O=C(NCC[C@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(F)cc1 9744183 ZPJJYMPWVWMHKF-GOSISDBHSA-N 451.495 2.653 0 40 JFAB CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1ccc(OC)c(S(=O)(=O)NC2CC2)c1 9789304 FOSCDPDZABRVQR-UHFFFAOYSA-N 490.969 2.688 0 40 JFAB NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1OCCOc1ccc(Br)cc1 9871530 RUYXKOJGBXSLNL-UHFFFAOYSA-N 469.357 2.790 0 40 JFAB O=C(CSc1nnc(N2CCOCC2)n1Cc1ccccc1)Nc1ccc2c(c1)OCO2 9949158 HXIJUQUSQJJTSI-UHFFFAOYSA-N 453.524 2.623 0 40 JFAB CCCN(CCC)C(=O)CSC(Nc1ccc(OC)cc1)=C1C(=O)N(C)C(=O)N(C)C1=O 9974111 OMRZHCGCIWYTOB-UHFFFAOYSA-N 462.572 2.751 0 40 JFAB Cc1c(NC(=O)c2cccc(NC(=O)C[C@@H]3CCS(=O)(=O)C3)c2)c(=O)n(-c2ccccc2)n1C 10031404 YBRVRKZFDYLKQO-KRWDZBQOSA-N 482.562 2.500 0 40 JFAB COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc(C)c(C)c3)o2)cc1 10220597 ICUQVQCNUGGEEY-UHFFFAOYSA-N 488.566 2.889 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)c2cc(S(=O)(=O)NCCCC(=O)O)c(C)cc2C)cc1 10435127 LQQRUWBYZIZBEE-UHFFFAOYSA-N 454.570 2.580 0 40 JFAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCCN3CCCC3)cc2)cc1OC 10450145 OKXNCQQSSHBCDE-UHFFFAOYSA-N 461.584 2.745 0 40 JFAB C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)OCC(=O)Nc1ccccc1SC(F)F)C2=O 12261068 MJROPNKPMFALHG-FKIZINRSSA-N 455.483 2.984 0 40 JFAB O=C(CSc1nccn1Cc1ccccc1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 12519995 NLLFMOUTYCJNTG-JOCHJYFZSA-N 478.574 2.534 0 40 JFAB CN(C)S(=O)(=O)c1cccc(NC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)c1 12540089 OJXRUHXUBUPFDA-UHFFFAOYSA-N 462.531 2.947 0 40 JFAB in-vitro Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)N1CCN(CCOc2ccccc2)CC1 12683647 OYZVEHPYECAAHI-UHFFFAOYSA-N 457.596 2.616 0 40 JFAB CC(C)(C)OC(=O)N1CCN(C(=O)CSCc2nc3sc4c(c3c(=O)[nH]2)CCC4)CC1 12755841 GHJMGEJYRUUAOA-UHFFFAOYSA-N 464.613 2.786 0 40 JFAB CCn1c(SCC(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)nnc1-c1ccco1 12789781 XZFNEYVPBXJTQU-UHFFFAOYSA-N 453.568 2.929 0 40 JFAB COc1ccc(Cl)cc1N1C[C@@H](C(=O)OCCOc2ccc(S(=O)(=O)N(C)C)cc2)CC1=O 12873981 LDTJXXGCPJFUQY-HNNXBMFYSA-N 496.969 2.574 0 40 JFAB COc1cc(C(=O)N2CCN(c3ccc(-n4nc(C)c(C)c4C)nn3)CC2)cc(OC)c1OC 13008966 OWRPGQVHPDIFCU-UHFFFAOYSA-N 466.542 2.576 0 40 JFAB COCCNC(=O)[C@@H](c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1 13509340 VRYQGXNGYPQRQZ-HSZRJFAPSA-N 462.485 2.503 0 40 JFAB COc1ccc(F)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N2CCN(Cc3ccccc3)CC2)C1 13580812 YCSKFVQAFHGKAY-HXUWFJFHSA-N 475.586 2.579 0 40 JFAB CC[C@H](NC(=O)Cc1c(C)c2cc3c(C)c(C)oc3cc2oc1=O)C(=O)NCCCC(=O)O 13591500 GZJXFYDELWIYOI-SFHVURJKSA-N 456.495 2.883 0 40 JFAB O=S(=O)(c1ccc2c(c1)OCCO2)c1nc(-c2ccccc2F)oc1NCCN1CCOCC1 13731416 RDYPKPOVYTVOSN-UHFFFAOYSA-N 489.525 2.829 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 15588575 LBUBNNRTZGHRLH-AWEZNQCLSA-N 480.514 2.669 0 40 JFAB Fc1ccc(C(c2ccc(F)cc2)N2CCN(C(=S)NCCN3CCOCC3)CC2)cc1 18141555 HVLBMSRXLDIGKJ-UHFFFAOYSA-N 460.594 2.879 0 40 JFAB CCOC(=O)C1CCN(C(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)CC1 19868038 PREZTNQMRKKHTJ-UHFFFAOYSA-N 456.992 2.684 0 40 JFAB CN1CCN(C(=O)c2cc(I)ccc2NC(=O)c2cccs2)CC1 19908603 WOUJAOPNSBRRSW-UHFFFAOYSA-N 455.321 2.993 0 40 JFAB O=C(N[C@H]1CCCN1S(=O)(=O)c1ccccc1F)N1CCN(Cc2ccccc2F)CC1 22096341 JAJJLLYXILSGFH-OAQYLSRUSA-N 464.538 2.603 0 40 JFAB COc1ccc(NC(=O)CSc2nc(=O)n(CCCN3CCOCC3)c3c2CCCC3)cc1 22909218 XJKPQVMGXLRCIL-UHFFFAOYSA-N 472.611 2.584 0 40 JFAB CCOC(=O)c1c(C)[nH]c(C(=O)C(=O)N2CCN(C(=O)c3ccco3)CC2)c1-c1ccccc1 22998047 CKJJVGQZYLTEEQ-UHFFFAOYSA-N 463.490 2.927 0 40 JFAB Cc1c(N(C)S(=O)(=O)c2cccc(C(=O)NCc3cccnc3)c2)c(=O)n(-c2ccccc2)n1C 23078759 JMHRXCNWNIMYFQ-UHFFFAOYSA-N 491.573 2.635 0 40 JFAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1 23220331 IEDNTRBXQIVMBV-CQSZACIVSA-N 460.519 2.965 0 40 JFAB COc1ccc(-c2noc(CCC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)n2)cc1OC 29632497 JBJDFMMRTIMSKS-UHFFFAOYSA-N 480.521 2.760 0 40 JFAB C[C@H]1CN(C(=O)C2CCN(C(=O)CCNC(=O)C34CC5CC(CC(C5)C3)C4)CC2)C[C@@H](C)O1 31714275 JUDJULKVTHGPGD-FBJFPDEVSA-N 459.631 2.584 0 40 JFAB COc1ccc(NC(=O)c2sc3nc(N4CCOCC4)c4c(c3c2N)CCN(C)C4)cc1 31807085 JSIVAHXAZDBFFV-UHFFFAOYSA-N 453.568 2.964 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)N(C)[C@@H](C)c3cccnc3)CC2=O)cc1 40150143 VSELLAIMYQFTMH-HKUYNNGSSA-N 458.584 2.685 0 40 JFAB Cc1ccccc1Cn1nnc2c(=O)n(CC(=O)Nc3ccc(Br)cc3F)cnc21 40477195 LVQPCRZAEUPGHY-UHFFFAOYSA-N 471.290 2.885 0 40 JFAB CCc1ccc(NC(=O)CN(C(=O)N2CCN(CC)CC2)S(=O)(=O)c2ccc(C)cc2)cc1 56964064 UBOCXYSBMHWICJ-UHFFFAOYSA-N 472.611 2.944 0 40 JFAB Cc1nc(-c2ccc(Cl)cc2)n(CC(=O)N2CCN(c3ccccc3F)CC2)c(=O)c1CCO 67300651 RJXHQHZDWXNKQX-UHFFFAOYSA-N 484.959 2.895 0 40 JFAB CCn1c(S[C@@H](C(=O)N2CCN(c3ncccn3)CC2)C(C)C)nnc1-c1ccncc1 78265931 UCZVCDQAPCYGIE-GOSISDBHSA-N 452.588 2.616 0 40 JFAB COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C)C(=O)O)c(=O)cc1[C@H](NC(C)=O)CC2 98063914 VYYINZKSRFSOGR-SJKOYZFVSA-N 456.495 2.748 0 40 JFAB COc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4ccc(C)cc4Cl)[C@H]3C2=O)cc1OC 101169948 PGRGHIWCSXPRGA-RBUKOAKNSA-N 457.874 2.598 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 222469219 UMFHHBYDIUENPE-HNNXBMFYSA-N 469.966 2.717 0 40 JFAB CCC(=O)N1CCc2cc(S(=O)(=O)N(C)Cc3nc(-c4cccc(OC)c4)no3)ccc21 223174152 DARUIYZZBRAARK-UHFFFAOYSA-N 456.524 2.865 0 40 JFAB COc1ccccc1OCCNC(=O)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 224230550 DRAFAPZBTNUINC-XMMPIXPASA-N 482.558 2.988 0 40 JFAB COc1ccccc1OCCNC(=O)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1 224353763 BGBIGIVNGGMHMD-UHFFFAOYSA-N 450.532 2.571 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccc(CN4CCOCC4)cc3)C2)cc1 224589394 BDZVLUJOUSRWPU-HSZRJFAPSA-N 471.623 2.544 0 40 JFAB CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 225049776 YGPAHYCTMHALBQ-HXUWFJFHSA-N 459.612 2.747 0 40 JFAB O=C(c1cnn2c1OCCC2)N1CCC(N2CCN(c3cc(C(F)(F)F)ccn3)CC2)CC1 252492504 MODJPECFNZFYPE-UHFFFAOYSA-N 464.492 2.506 0 40 JFAB O=C(C[C@H]1CN(C(=O)CCCc2cn[nH]c2)CC[C@@H]1Oc1ccc(Cl)cc1)N1CCOCC1 257203299 APKWATABZHCCMC-UGKGYDQZSA-N 474.989 2.931 0 40 JFAB CC1CCN(CC(=O)N2CCC[C@](COc3ccc(F)cc3)(CC(=O)N3CCOCC3)C2)CC1 257206884 BFHZDVRRCPNMCP-SANMLTNESA-N 475.605 2.794 0 40 JFAB CN(C(=O)CCCn1c(C(F)(F)F)nc2ccccc21)[C@@H]1CCC[C@@H](N2CCOCC2)[C@@H]1O 257289453 PYRXVKVOEFUIPO-SFHLNBCPSA-N 468.520 2.908 0 40 JFAB CC(C)(NC(=O)Cc1cccc(F)c1)C(=O)N1CCOC[C@H](Cc2ccc3nccn3c2)C1 257334663 YGWNGNVHMUJQCG-HXUWFJFHSA-N 452.530 2.628 0 40 JFAB CCOc1ccccc1N(CC(=O)N1CCN(C/C=C/c2ccccc2)CC1)S(C)(=O)=O 408616057 VGDZUFAFHULBIW-FMIVXFBMSA-N 457.596 2.709 0 40 JFAB CC(C)(C)c1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3ccc(F)cc3)CC2=O)cc1 408662103 XCUBIPDJTLODEO-INIZCTEOSA-N 455.486 2.798 0 40 JFAB CCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(NC(C)=O)cc3)CC2=O)cc1 408666307 HGDLPXGPRAUSKF-GOSISDBHSA-N 481.505 2.747 0 40 JFAB Cn1cnc(S(=O)(=O)N2CCC(N3CCC(Oc4ccc(C(F)(F)F)cn4)CC3)CC2)c1 618256915 NQOMRQJPROOWKH-UHFFFAOYSA-N 473.521 2.530 0 40 JFAB CN1CC2(CCN(C(=O)c3ccc(Cl)cc3)CC2)C[C@@H](O)[C@@H](O)Cc2ccccc2OCC1=O 2037928532 KVVUIEMIFOOIFJ-FCHUYYIVSA-N 486.996 2.768 0 40 JFAB Cc1cccc(N2CCN(S(=O)(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)c1C 922813 QZYRMKPLTBZTLK-UHFFFAOYSA-N 463.625 2.599 0 40 JFAB CN1C(=C(C#N)C(=O)COC(=O)CCS(=O)(=O)c2ccccc2Cl)N(C)c2ccccc21 2619535 KJBAWNIHEDMWOE-UHFFFAOYSA-N 473.938 2.937 0 40 JFAB CCOC(=O)CSc1nnc(CNC(=O)c2cccs2)n1-c1cc(OC)ccc1OC 2724039 KUKZYPZQMSEJGJ-UHFFFAOYSA-N 462.553 2.931 0 40 JFAB CCOC(=O)CSC1=Nc2ccccc2C2=N[C@H](CC(=O)NCc3ccc(F)cc3)C(=O)N12 2968283 HHAVIFUDLCODNB-GOSISDBHSA-N 468.510 2.787 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1 3241022 QPMBXUKZBMBNLP-KPKJPENVSA-N 460.508 2.641 0 40 JFAB COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(N4CCCC4=O)cc3)CC2)cc1OC 9059505 RJCOXLSBWZFHOE-UHFFFAOYSA-N 487.578 2.870 0 40 JFAB COc1ccc(C(=O)N[C@H](CO)c2nnc(SCC(=O)Nc3ccc(Cl)cc3)n2C)cc1 9261848 IKQFEABUOPLRAJ-QGZVFWFLSA-N 475.958 2.671 0 40 JFAB O=C(CSc1nnc(-c2ccc(F)cc2)n1Cc1ccccc1)N[C@@H]1CCS(=O)(=O)C1 9466054 FBCLZXXNHNHFFQ-GOSISDBHSA-N 460.556 2.528 0 40 JFAB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)cc1 9592548 NOJQXNRTQWAVAW-UHFFFAOYSA-N 494.598 2.902 0 40 JFAB CC(C)[C@@H](NC(=O)Cc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)cc1 9823372 YTACXLCHWSYQKR-KHCICDEESA-N 487.622 2.807 0 40 JFAB COc1ccc(S(=O)(=O)CCCC(=O)Nc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1 10218782 KDCWEDHPWKPOPT-UHFFFAOYSA-N 459.480 2.709 0 40 JFAB Cc1ccc(C(C)C)c(OC[C@H](O)Cn2c(N3CCC[C@@H](C)C3)nc3c2c(=O)n(C)c(=O)n3C)c1 12289097 ROGGLTPKFKZNIH-RTBURBONSA-N 483.613 2.542 0 40 JFAB COC(=O)c1sccc1NC(=O)CN1CCCN(Cc2cc(C)ccc2C)S1(=O)=O 12415420 IBNHZYPKGONBKC-UHFFFAOYSA-N 451.570 2.543 0 40 JFAB NC(=O)c1nsc(C(=O)N(c2ccccc2)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc(F)cc2)c1N 12473134 ZJGKIMUZGOTMHH-YLJYHZDGSA-N 497.552 2.647 0 40 JFAB CCCCn1c(N)c(N(CCOC)C(=O)c2ccc(-n3nc(C)c(Cl)c3C)cc2)c(=O)[nH]c1=O 12768916 LYSLFKHWJMDDGK-UHFFFAOYSA-N 488.976 2.668 0 40 JFAB O=C(Nc1ccc(Br)c(C(F)(F)F)c1)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 12782212 OMBMYFIIHVMGAC-JTQLQIEISA-N 482.278 2.572 0 40 JFAB Cc1nnc(SCC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1Cc1ccccc1 12810065 OFZLPBQEAWMFSU-UHFFFAOYSA-N 472.592 2.631 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)CN2CCN(c3ccccc3F)CC2)c1 13031219 VFLDQHXJRYTTSI-UHFFFAOYSA-N 462.591 2.925 0 40 JFAB COCCNC(=O)[C@H](c1cccnc1)N(Cc1ccc(C)cc1)C(=O)Cn1nnc2ccccc21 13150660 IJGAFCGUHWCMBC-VWLOTQADSA-N 472.549 2.667 0 40 JFAB COc1ccc(C)cc1S(=O)(=O)N1CCN(C(=O)c2ncoc2-c2ccc(F)cc2)CC1 13565390 FPSZNXQDBDGBHD-UHFFFAOYSA-N 459.499 2.944 0 40 JFAB O=C(N[C@H]1CCS(=O)(=O)C1)c1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)sc2c1 13721368 CLRLCAYULQKQJC-ZDUSSCGKSA-N 485.996 2.667 0 40 JFAB CCc1cccc2c1NC(=O)[C@@]21N[C@@H](CCSC)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 15959283 OZPDLDAFYHUBIS-KKPNIWNPSA-N 463.603 2.965 0 40 JFAB biogenic CCN(Cc1ccccc1)[C@H](c1cc2cc(OC)c(OC)cc2[nH]c1=O)c1nnnn1CCOC 20084089 QHWNBEQCEMDCDV-HSZRJFAPSA-N 478.553 2.790 0 40 JFAB C[C@H](O)[C@@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC(=O)NCCC1=CCCCC1 20822276 KISAMXYYNQOBGS-ORAYPTAESA-N 493.409 2.571 0 40 JFAB Cn1c(=O)n(CCC(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)c2ccccc21 21733973 JMBAGTSNJZGGRZ-UHFFFAOYSA-N 488.426 2.512 0 40 JFAB Cc1ccccc1C(=O)N1CCC(C(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2O)CC1 21898973 IQSMYLFEPYIBBR-UHFFFAOYSA-N 471.579 2.976 0 40 JFAB O=C(CSc1nnc(NCc2ccco2)s1)NCc1ccccc1CN1CCOCC1 22089206 PTSQPEJLTBEUMC-UHFFFAOYSA-N 459.597 2.984 0 40 JFAB C[C@H]1C[C@H](C)CN(C(=O)CN2CCN(CC(=O)Nc3ccccc3C(=O)Nc3ccccc3)CC2)C1 22788433 RYLYWFNODCGPJP-VXKWHMMOSA-N 491.636 3.000 0 40 JFAB O=S(=O)(NC[C@@H](c1ccc2c(c1)OCO2)N1CCOCC1)c1ccc(F)c(C(F)(F)F)c1 22851211 CBOODLGHDZESEQ-KRWDZBQOSA-N 476.448 2.925 0 40 JFAB COc1ccc(CNC(=O)CNc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1OC 23380266 LRGXAGIEYIWYDC-UHFFFAOYSA-N 461.584 2.997 0 40 JFAB O=C(OCCCCN1C(=O)c2ccccc2C1=O)c1sccc1S(=O)(=O)N1CCCC1 25806754 MVZZFOXDTILVAC-UHFFFAOYSA-N 462.549 2.766 0 40 JFAB COC(=O)c1ccccc1-n1ncc(NCCNS(=O)(=O)c2cc(C)ccc2C)c(Cl)c1=O 26711684 NAKCLUDDCAFGCN-UHFFFAOYSA-N 490.969 2.680 0 40 JFAB CCOc1ccc(C(=O)N[C@H](C(=O)Nc2ccc(NC(=O)CN3CCOCC3)cc2)C(C)C)cc1 32893165 HDLMUMJSQUPPMV-DEOSSOPVSA-N 482.581 2.749 0 40 JFAB COc1ccc(S(=O)(=O)N(CC(=O)NC[C@@H]2CCCO2)Cc2ccccc2)cc1Cl 33625286 ASAWDTYLQMKMSA-KRWDZBQOSA-N 452.960 2.835 0 40 JFAB Cc1ccccc1S(=O)(=O)N1CCN(Cc2cc(=O)n3nc(-c4cccc(F)c4)sc3n2)CC1 41077459 NDSWDJYXVVMNEG-UHFFFAOYSA-N 499.593 2.772 0 40 JFAB O=C(CSc1nnc(CCc2nc3ccccc3s2)o1)N1CCN(c2ncccn2)CC1 56903512 XCYRKICFYHEACD-UHFFFAOYSA-N 467.580 2.695 0 40 JFAB O=C(NCc1ccc(F)cc1)C(=O)NC[C@H](c1ccco1)N1CCN(c2ccccc2F)CC1 56945745 VNUKGNOCDZGERX-JOCHJYFZSA-N 468.504 2.854 0 40 JFAB O=C(CCc1nc2ccccc2n1-c1ccccc1)NCCC(=O)N1CCN(c2ncccn2)CC1 70004775 LNDMCDXZSYKRLY-UHFFFAOYSA-N 483.576 2.603 0 40 JFAB COC(=O)c1ccc(NC(=O)CN2C(=O)N[C@@H](c3ccc(SC)cc3)C3=C2COC3=O)cc1 71326878 DNZAZMDBVRQKJM-FQEVSTJZSA-N 467.503 2.711 0 40 JFAB O=C(CSc1ncc(S(=O)(=O)c2ccc(Br)cc2)c(=O)[nH]1)NC1CCCCC1 72328569 YXDYUEDSUYOGAW-UHFFFAOYSA-N 486.413 2.906 0 40 JFAB CN(Cc1ccccc1)C(=O)CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(F)cc2)CC1 101481835 DDDNREBIPZZYKB-PUZFROQSSA-N 475.586 2.685 0 40 JFAB Cc1ccccc1[C@H]1c2sc(=O)[nH]c2S[C@@H]2[C@H]3C[C@H]([C@@H]12)[C@H]1C(=O)N(CCC(=O)O)C(=O)[C@H]31 105685385 QSFRAHJSAUCHEZ-VTJIDDNVSA-N 470.572 2.693 0 40 JFAB COC(=O)[C@@H]1CN(C(=O)CCc2ccc(S(=O)(=O)NC(C)(C)C)cc2)c2ccccc2O1 222868758 KONVDBLDRGJJDL-FQEVSTJZSA-N 460.552 2.663 0 40 JFAB COc1ccc(CNC(=O)CCCN(c2ccccc2F)S(C)(=O)=O)c(OC)c1OC 223370832 VWKKNUXIYYROPO-UHFFFAOYSA-N 454.520 2.714 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)NCCOc1ccc2ccccc2c1 223629928 LYSZKRVFTFJFJW-UHFFFAOYSA-N 467.591 2.893 0 40 JFAB C[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 224106479 UACAXIKGVSGQEU-IBGZPJMESA-N 497.617 2.740 0 40 JFAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 225359533 KECAADIXHXTHKT-QZTJIDSGSA-N 493.601 2.932 0 40 JFAB COc1ccc(CCCNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1OC 225538466 IVYYWKPVUSOXCU-SFHVURJKSA-N 464.559 2.993 0 40 JFAB O=C(CCCC[C@@H]1[C@@H]2NC(=O)N[C@H]2CS1(=O)=O)Nc1ccc(SCc2cccnc2)cc1 245237511 LMSFEPFYUSBPIF-QKNQBKEWSA-N 474.608 2.720 0 40 JFAB CC(C)(NC(=O)COc1ccccc1)C(=O)N1C[C@@H](c2ccc(F)cc2)[C@@]2(CCCC(=O)N2)C1 257269002 MODPXZWDHJWPRN-HFZDXXHNSA-N 467.541 2.764 0 40 JFAB CNC(=O)c1cccc([C@H]2CN(C(C)=O)CCN2C(=O)c2cccnc2Oc2ccc(C)nc2)c1 257317859 VLMLGGUQXJLZGG-HSZRJFAPSA-N 473.533 2.983 0 40 JFAB COC(=O)[C@H]1CN(C(=O)[C@H]2CCCN(S(=O)(=O)c3cc(C)ccc3C)C2)c2ccccc2O1 260833397 WEWZHXIJWJHLOC-GHTZIAJQSA-N 472.563 2.671 0 40 JFAB CCOc1cc(OCC)c(C(=O)c2ccccc2)cc1/C=C1/NC(=O)N(CC(=O)OC)C1=O 408548892 MYAXWBYLVDQFOI-LDADJPATSA-N 452.463 2.781 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1C 408590028 GSFSXGAPFYAOBG-UHFFFAOYSA-N 492.550 2.601 0 40 JFAB Cc1ccccc1C(=O)NN1C[C@@H](C(=O)OCC(=O)Nc2cccc(Cl)c2Cl)CC1=O 408673186 ZHBVJPFVQJHMOJ-ZDUSSCGKSA-N 464.305 2.977 0 40 JFAB C[C@@H](NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(C(N)=O)cc2)cc1)c1ccccc1 409143518 HAGTVFYBRSVYFL-MRXNPFEDSA-N 453.520 2.843 0 40 JFAB CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(C(=O)O)cc1 409343309 GKIGCQGWOORPSD-UHFFFAOYSA-N 457.487 2.796 0 40 JFAB O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)NCCn1c(CO)nc2ccccc21 524734027 OUYCHFJBMURTDN-AREMUKBSSA-N 495.539 2.850 0 40 JFAB CC(=O)N1CCCN(C)CCN(C(=O)COc2ccc3c(c2)OCCO3)Cc2ccccc21 643554016 IPJMNRRMWOSUDL-UHFFFAOYSA-N 453.539 2.554 0 40 JFAB Cc1cncc(CN2CCCCCc3cc(C(=O)N(C)C)ccc3OC[C@@H](O)[C@@H](O)CC2)c1 1615123713 USYKBWPEJJMKAR-BJKOFHAPSA-N 455.599 2.811 0 40 JFAB Cc1ccc(-c2nnn(CC(=O)Nc3ccc(S(=O)(=O)N4CCCC[C@H]4C)cc3)n2)cc1 882686 FOGJDWZOKAXWLZ-QGZVFWFLSA-N 454.556 2.850 0 40 JFAB O=C(c1ccc(Cn2c(S)nc3ccc(Br)cc3c2=O)cc1)N1CCOCC1 2973629 JGNCPLLVFWNWRH-UHFFFAOYSA-N 460.353 2.968 0 40 JFAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N3CCN(c4ncccn4)CC3)c2)cc1 3603614 IMWSXYQOCFOTLM-UHFFFAOYSA-N 451.552 2.573 0 40 JFAB COCCn1nnnc1[C@@H](C(C)C)N(Cc1cccnc1)Cc1cc2cc(OC)ccc2[nH]c1=O 8582538 LXVWWXRAPBLPGH-HSZRJFAPSA-N 477.569 2.964 0 40 JFAB CN1CCN(c2nc3cccnc3n(CCNc3ncc(C(F)(F)F)cc3Cl)c2=O)CC1 8781947 GUNAZHLWQDBNHF-UHFFFAOYSA-N 467.883 2.723 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1 9403508 MRINGBWVCJWLTA-UHFFFAOYSA-N 495.623 2.889 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2cc(C(=O)OCC(=O)NC3CCCCC3)ccc2Cl)C[C@H](C)O1 9437569 ZHZDFXBMLHQWJY-GJZGRUSLSA-N 472.991 2.744 0 40 JFAB COCCn1c(SCC(=O)NCC(=O)Nc2ccc(F)cc2)nnc1-c1cccc(C)c1 9453532 QKLUFOUAWZNKFK-UHFFFAOYSA-N 457.531 2.886 0 40 JFAB CCOc1cc(C(=O)Nc2ccc(S(=O)(=O)C(F)F)cc2)ccc1OCC(=O)N1CCOCC1 9493132 KEEBEPYSNWCHCR-UHFFFAOYSA-N 498.504 2.572 0 40 JFAB O=C(CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O)Nc1ccccc1C(=O)NCc1ccccc1 9596463 XIPRSVCAZBSEQI-HHHXNRCGSA-N 484.512 2.785 0 40 JFAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)Nc2ccc3c(c2)OCCO3)C(C)C)c1 9613023 HMZURSYWIQVLBL-QFIPXVFZSA-N 489.594 2.881 0 40 JFAB Cn1cc(C(=O)N2CCN(c3ccccc3)CC2)c2[nH]c(=O)n(-c3ccc(Cl)cc3)c(=O)c21 9651336 OUHDOAKQYYBLAN-UHFFFAOYSA-N 463.925 2.633 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(Cn4nnc5ccccc54)cc3)CC2)cc1 9783670 DWIJWCBAKTUPQU-UHFFFAOYSA-N 491.573 2.635 0 40 JFAB O=C(c1cccc(S(=O)(=O)N2CCCC2)c1)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@H]1CCCO1 9797215 PUTORUUHZMEZOE-LJQANCHMSA-N 496.589 2.529 0 40 JFAB COc1ccc(CNc2nnc(SCC(=O)N3CCN(C(=O)c4ccco4)CC3)s2)cc1 9835756 XWJYMGZNLSMJFC-UHFFFAOYSA-N 473.580 2.829 0 40 JFAB COc1ccccc1NC(=O)C1=C(C)Nc2nnnn2[C@@H]1c1ccc(OC)c(OC)c1OC 9942748 DIEGCCJKJDURKE-GOSISDBHSA-N 452.471 2.635 0 40 JFAB COc1cc(N)c(Cl)cc1C(=O)O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)NC(C)C)cc1 11458866 XJMXQBPGEQRPLE-LBPRGKRZSA-N 469.947 2.802 0 40 JFAB Cn1cc(C(=O)N2CCN(C(=O)c3ccc(F)c(F)c3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 11666176 AFROEIGQVLFCKC-UHFFFAOYSA-N 477.471 2.552 0 40 JFAB O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCOCC3)ccc21)c1ccc2ccccc2c1 11689661 VKGHYDFVFXLPDW-UHFFFAOYSA-N 452.488 2.652 0 40 JFAB COC(=O)[C@@H](C)NC(=O)c1cccc(S(=O)(=O)Nc2cc(C)ccc2Br)c1 12536264 BYDFIWMJHMSAJN-GFCCVEGCSA-N 455.330 2.850 0 40 JFAB Cc1sc2ncnc(N[C@@H](C)C(=O)N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)c2c1C 12795785 DKTZVEVMEDKVTE-HNAYVOBHSA-N 481.578 2.619 0 40 JFAB COc1cccc(C(=O)N2CCN(C(=O)c3cccc(I)c3)CC2)c1 12869262 AXKCEKTXYDARGZ-UHFFFAOYSA-N 450.276 2.898 0 40 JFAB C[C@H](C(=O)NC12CC3CC(CC(C3)C1)C2)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 12902694 GXDLQIJOXZLSTR-LRYXAPPNSA-N 467.582 2.745 0 40 JFAB CCN(CC)Cc1ccc(CNC(=O)c2sccc2S(=O)(=O)N2CCOCC2)cc1 12918988 LXTXBHSDXAXKNB-UHFFFAOYSA-N 451.614 2.541 0 40 JFAB CCOc1ccc2[nH]c(=O)c(CN(CCO)[C@@H](c3nnnn3Cc3ccco3)C(C)C)cc2c1 13500535 XNJGPBGVSYVDLU-JOCHJYFZSA-N 466.542 2.746 0 40 JFAB COc1ccc(-c2coc3c4c(ccc3c2=O)OCN([C@@H]2CCS(=O)(=O)C2)C4)cc1OC 13683911 PQYKDJHHIFJXGT-OAHLLOKOSA-N 457.504 2.816 0 40 JFAB biogenic Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CC(=O)N1CCS[C@H]1c1ccccc1F 14086442 OBQUYWMPRFIJKJ-VGSWGCGISA-N 480.631 2.705 0 40 JFAB CCN(C(=O)COC(=O)c1sc(-c2ccc(Cl)cc2)nc1C)[C@H]1CCS(=O)(=O)C1 14117997 QDGKXBVAUKEHLQ-HNNXBMFYSA-N 456.973 2.964 0 40 JFAB Cc1cc(C)c(NC(=O)[C@@H](C)OC(=O)CCNS(=O)(=O)c2ccc3c(c2)OCCO3)c(C)c1 14167708 VREBVFJKPUVHRE-QGZVFWFLSA-N 476.551 2.622 0 40 JFAB COc1ccc(C(=O)O[C@@H](C)C(=O)N2CCCc3ccccc32)cc1S(=O)(=O)NC1CC1 16289295 WAAQCKQAYYOOSK-HNNXBMFYSA-N 458.536 2.661 0 40 JFAB CN(C)S(=O)(=O)c1ccc2c(c1)CCCN2C(=O)CSc1nnc(Cc2ccccc2)o1 16804797 GMUVYOXTVPHRJA-UHFFFAOYSA-N 472.592 2.982 0 40 JFAB COC[C@@H](C)NC(=O)c1cc(-c2ccc(F)cc2)nc2c1c(C)nn2[C@H]1CCS(=O)(=O)C1 16992722 NCSPERWTRXHBAE-DYVFJYSZSA-N 460.531 2.670 0 40 JFAB O=C(Cc1csc(N2CCCC2=O)n1)Nc1c(C(=O)N2CCOCC2)oc2ccccc12 18948682 HDZADNUPMAZHFW-UHFFFAOYSA-N 454.508 2.670 0 40 JFAB O=C(COc1cc(Cl)cc(Cl)c1)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 23054892 APPASOUNZPIBMR-UHFFFAOYSA-N 459.351 2.710 0 40 JFAB O=C1CCCN1Cc1nnc(SCCCCN2C(=O)c3ccccc3C2=O)n1-c1ccccn1 23265046 CGJOCDKKCXGOSK-UHFFFAOYSA-N 476.562 2.953 0 40 JFAB COc1ccc(C(=O)NCC(C)(C)N2CCOCC2)cc1S(=O)(=O)NCc1ccc(Cl)cc1 23408644 SAPKBBDZBLTALG-UHFFFAOYSA-N 496.029 2.668 0 40 JFAB CCCn1c(CCC(=O)NCc2nc3ccccc3s2)nc2cc(S(N)(=O)=O)ccc21 24588630 HMIKUEBNUCLKTA-UHFFFAOYSA-N 457.581 2.952 0 40 JFAB Cc1cc2ccccc2n1CC(=O)Nc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1 24602270 UNEUHBYOPXTJNB-UHFFFAOYSA-N 470.595 2.589 0 40 JFAB O=C(NCCCN1CCOCC1)c1cccc(NS(=O)(=O)c2ccc(Br)cc2)c1 28202064 UNESRDYPDJIDIG-UHFFFAOYSA-N 482.400 2.702 0 40 JFAB CCOC(=O)C1=C(CN2CCCN(C(=O)c3cccc(C)c3)CC2)NC(=O)N[C@@H]1c1ccco1 29830824 HWQLWXSMZLQOPF-JOCHJYFZSA-N 466.538 2.607 0 40 JFAB CS(=O)(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc(Br)c3)cc2)CC1 32125386 XDWNYQVNDDIHAF-UHFFFAOYSA-N 497.440 2.658 0 40 JFAB C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)NCc2ccc(Cn3cncn3)cc2)cc1 32868932 WOEUONCLBACPSV-GOSISDBHSA-N 453.568 2.820 0 40 JFAB CCOCCCNC(=O)C1CCN(S(=O)(=O)c2cc(Br)ccc2OCC)CC1 32916474 CPYLWXWFSLGWEZ-UHFFFAOYSA-N 477.421 2.791 0 40 JFAB CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)OCc2ncc(-c3ccccc3)o2)c1 32945494 FQTCEGDMKSQWLC-UHFFFAOYSA-N 471.535 2.786 0 40 JFAB CC(C)c1ccc(N(CC(=O)N2CCN(C(=O)[C@H]3CCCO3)CC2)S(=O)(=O)c2ccccc2)cc1 32966989 HNRPFMQADYEVOP-XMMPIXPASA-N 499.633 2.855 0 40 JFAB CC(C)c1ccc(CNC(=O)C2CCN(c3ncccc3S(=O)(=O)N3CCOCC3)CC2)cc1 33301072 XNOLPKARGSTJLJ-UHFFFAOYSA-N 486.638 2.759 0 40 JFAB COc1cc(/C=C2/SC(=O)N(CCNC(=O)COc3ccccc3O)C2=O)cc(OC)c1OC 33499027 QHZLGEVTQWXBGE-XDHOZWIPSA-N 488.518 2.650 0 40 JFAB COC(=O)COc1ccc2ccccc2c1/C=C1\NC(=O)N(Cc2ccc(C(=O)OC)o2)C1=O 35403184 OHHFMPHLIGJJTP-WQRHYEAKSA-N 464.430 2.864 0 40 JFAB CCOC(=O)C1=C(CSc2nnc(CSC)o2)NC(=O)N[C@@H]1c1ccc(OC)cc1 36395018 ZPFSNORIMANLSQ-MRXNPFEDSA-N 450.542 2.905 0 40 JFAB COc1cc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(CN(c5ccc(NC(C)=O)cc5)C(=O)[C@H]24)O3)cc(OC)c1 43746756 IAGRGOOFTYDHQB-ILSIFQBBSA-N 463.490 2.587 0 40 JFAB COc1cccc(-n2ccn3c(S[C@@H](C)C(=O)Nc4ccc5c(c4)OCCO5)nnc3c2=O)c1 46047644 JWGQNDSMUOKIDI-AWEZNQCLSA-N 479.518 2.779 0 40 JFAB O=S(=O)(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1cnn(Cc2ccccc2)c1 58132766 MAFKEJOWKXRDEL-UHFFFAOYSA-N 460.581 2.907 0 40 JFAB CCOc1ccccc1[C@@H]1NC(=O)NC(CN2CCN(C3CCCCC3)CC2)=C1C(=O)OC 67287904 UIBHLKNWDJBJMQ-QHCPKHFHSA-N 456.587 2.817 0 40 JFAB CCOC(=O)c1sc(NC(=O)CN2C(=O)[C@@H]3CCCCN3C(=O)c3ccccc32)nc1C 79493666 ILVNMZXVBHMASB-INIZCTEOSA-N 456.524 2.608 0 40 JFAB CSCC[C@H](C(=O)O[C@H](C)C(=O)c1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C1=O 101220458 IPHORCMKDDWGJP-SHOZVTKSSA-N 453.560 2.976 0 40 JFAB CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 222613886 CQZORRUEDRDNDP-UGKGYDQZSA-N 499.633 2.986 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O 222628207 IQCWNBVAIMQSFK-KRWDZBQOSA-N 479.574 2.544 0 40 JFAB COC(=O)[C@@H]1CN(C(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc2C)c2ccccc2O1 222783221 RUMNWKKQEDYVBE-QFIPXVFZSA-N 488.562 2.516 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 223028362 AYOYEFQEVLZHKL-NRFANRHFSA-N 459.612 2.931 0 40 JFAB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(C)S(C)(=O)=O 223184904 VYYIRXPLCCZKBK-QFIPXVFZSA-N 477.602 2.573 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 223390383 CNNYVNVGDMAKOS-HXUWFJFHSA-N 496.029 2.976 0 40 JFAB CCN(Cc1nc(-c2cccs2)no1)S(=O)(=O)c1ccc(OC)c(N2C(=O)CCC2=O)c1 224059945 WPHASZLGGSPIFN-UHFFFAOYSA-N 476.536 2.671 0 40 JFAB Cc1nc(N(C)S(C)(=O)=O)sc1C(=O)Nc1ccc(I)cc1 225881639 DVGYBPWVIAUWDQ-UHFFFAOYSA-N 451.311 2.704 0 40 JFAB CC(=O)N[C@@]12CN(CC(=O)Nc3ccc4nc(C)[nH]c4c3)CC[C@@H]1[C@@H](c1ccccc1)N(C)C2 257202617 AMQHANLXIOZIDI-QGDZQMKYSA-N 460.582 2.693 0 40 JFAB CC(C)(C)c1ccc2c(c1)N(CC(=O)N1CCCC[C@H]1c1ccnc3c(C(N)=O)cnn13)C(=O)CO2 257221139 DNQQBTSSHUIMEI-SFHVURJKSA-N 490.564 2.605 0 40 JFAB C[C@@]1(C2CCN(CC(=O)N(CC(=O)O)c3ccccc3)CC2)CN(Cc2ccccc2)C(=O)CO1 257281112 ONQYNMZVXDDVJQ-MHZLTWQESA-N 479.577 2.634 0 40 JFAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 260927890 HFODCJLYDDNVNB-MOPGFXCFSA-N 492.617 2.771 0 40 JFAB COc1ccc(C)cc1NC(=O)CSc1nnc(CCNC(=O)c2ccccc2F)n1C 408594010 CTVQIQMTXLXGDB-UHFFFAOYSA-N 457.531 2.975 0 40 JFAB CCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccccc3OCC)C2)cc1 408671040 RZHABSPRSUDOOW-QGZVFWFLSA-N 454.479 2.797 0 40 JFAB Cc1ccc(N2CCC(O)(CN3CC[C@H](O)[C@@](O)(COc4cc(C)cc(C)c4)C3)CC2)cc1 585287281 MCEQSOPTVNALST-BDYUSTAISA-N 454.611 2.820 0 40 JFAB Cc1ccc(Cn2c(SCC(=O)N(C(C)C)C(C)C)nc3c2c(=O)n(C)c(=O)n3C)cc1 930509 YWWABJOHJQQWBH-UHFFFAOYSA-N 457.600 2.528 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3c(C)nn(-c4ccccc4)c3Cl)CC2)cc1 1372370 YMAIFZYAQRVVEO-UHFFFAOYSA-N 474.970 2.989 0 40 JFAB COC[C@@H](C)n1c(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)nc2ccccc2c1=O 3402969 DRBMMJVJAKJIAL-CQSZACIVSA-N 484.534 2.816 0 40 JFAB COc1ccc(OC)c(NC(=O)CN2CCCN(Cc3ccccc3Cl)S2(=O)=O)c1 8594204 AZQFELGXMOCJJF-UHFFFAOYSA-N 453.948 2.748 0 40 JFAB CCC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)C1=O 8942682 NBTYUKDJAQXQPD-JOCHJYFZSA-N 492.985 2.776 0 40 JFAB Cc1nc2sccn2c(=O)c1S(=O)(=O)NCC1CCN(Cc2ccc(Cl)cc2)CC1 9116896 CQKBWJKYYGRYKR-UHFFFAOYSA-N 467.016 2.908 0 40 JFAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(NC(C)=O)cc3)C2)c1 9226082 GBLOXZAEPMIQQO-INIZCTEOSA-N 461.540 2.702 0 40 JFAB CCN(C(=O)COC(=O)c1cc2c(s1)CCCCC2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9255118 JSCWFFGUJPSTML-UHFFFAOYSA-N 496.589 2.707 0 40 JFAB CCOC(=O)[C@@H](C)Oc1cccc2c(=O)n(CC(=O)N3CCN(c4ccccc4)CC3)ccc12 9489623 LULXFWLVRBMCAE-LJQANCHMSA-N 463.534 2.681 0 40 JFAB COc1ccc(CNC(=O)Cn2c(=O)c3c(ncn3C3CCCC3)n(Cc3ccccc3)c2=O)cc1 9511858 BWXDMVPVFCPAIH-UHFFFAOYSA-N 487.560 2.848 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc4[nH]c(C)c(C)c4c3)CC2)cc1OC 9548536 DVBNMVCYRIQSFO-UHFFFAOYSA-N 457.552 2.949 0 40 JFAB Nc1c(C(=O)CSc2nnc(Cc3ccccc3)n2-c2ccc(F)cc2)c(=O)[nH]c(=O)n1C1CC1 9716294 GWJUOEZNRKIHIK-UHFFFAOYSA-N 492.536 2.739 0 40 JFAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)COc2ccc(-n3cnnn3)cc2)cc1 9780904 GWUDYXUCPNCHSW-UHFFFAOYSA-N 478.534 2.501 0 40 JFAB O=C(c1cccc(Br)c1)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 12321818 ZBQFMSIYAFUXRK-UHFFFAOYSA-N 467.370 2.601 0 40 JFAB COC(=O)[C@]1(C(F)(F)F)N=C2Sc3cc(S(C)(=O)=O)ccc3N2C(N2CCCCC2)=N1 12417425 NPCPBORLJLXCHJ-QGZVFWFLSA-N 476.502 2.645 0 40 JFAB C[C@H](C(=O)NCc1ccc2c(c1)OCO2)N1C(=O)N[C@@](C)(c2ccccc2Br)C1=O 12793235 ZMQHQXMHICHLES-GTJPDFRWSA-N 474.311 2.650 0 40 JFAB Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)NCc1ccc(S(N)(=O)=O)cc1 12939727 HJALGBBQZONXSV-UHFFFAOYSA-N 480.468 2.654 0 40 JFAB CCN(CC(=O)NCc1ccc(F)cc1)C(=O)CCNS(=O)(=O)c1ccc2ccccc2c1 12942707 HEPNVTBXJXTZMZ-UHFFFAOYSA-N 471.554 2.812 0 40 JFAB CCOCCCn1c(SCC(=O)Nc2oc(C)c3c(C)n[nH]c(=O)c23)nnc1-c1ccncc1 12948965 LPHGDYNHKNVFSE-UHFFFAOYSA-N 483.554 2.944 0 40 JFAB CCCn1c(-c2ccncc2)nn(CN2CCN(S(=O)(=O)c3ccccc3)CC2)c1=S 13063576 AYZZFFGIYNSNFG-UHFFFAOYSA-N 458.613 2.850 0 40 JFAB C[C@H](NC(=O)CSc1nnc(N2CCOCC2)n1Cc1ccccc1)c1ccc2c(c1)OCCO2 13127931 HPNRQNXCMWDLBX-SFHVURJKSA-N 495.605 2.904 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCc3c[nH]c4ccc(OC)cc34)CC2)cc1 13719783 BLPPNTVKOMITSX-UHFFFAOYSA-N 471.579 2.945 0 40 JFAB COCCCN1C(=O)c2ccc(C(=O)O[C@H](C)C(=O)c3ccc4c(c3)CCN4C(C)=O)cc2C1=O 14231051 WRHQLTQIWNNBND-OAHLLOKOSA-N 478.501 2.656 0 40 JFAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2cc(Cl)ccc2C)S(C)(=O)=O)c1 14413270 KAZULPLQANKYMM-UHFFFAOYSA-N 468.915 2.626 0 40 JFAB Cc1c(Cl)ccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]2[C@@H]2CCCN21 16001376 ZSSMDIFBPOICDY-KHTISZTLSA-N 479.920 2.851 0 40 JFAB Cc1cc(-n2c(C)cc(C(=O)OCC(=O)N(Cc3ccccc3)[C@H]3CCS(=O)(=O)C3)c2C)no1 16685407 HXEILRCJMJHQPV-FQEVSTJZSA-N 485.562 2.763 0 40 JFAB C[C@H]1Cc2cc(C(=O)OCCCCN3C(=O)c4ccccc4C3=O)ccc2N1S(C)(=O)=O 21492452 MSLHCOFFTTVYDY-HNNXBMFYSA-N 456.520 2.630 0 40 JFAB CN1CCN(CCCNC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)CC1 22829690 JSMZLAUZNDFYKB-UHFFFAOYSA-N 499.464 2.942 0 40 JFAB O=C(c1ccc(Cl)c(N2CCCC2=O)c1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 23043124 XMBZZGSJUOCAOD-NRFANRHFSA-N 469.925 2.591 0 40 JFAB C[C@H](NS(=O)(=O)c1ccccc1C(F)(F)F)C(=O)N1CCN(Cc2ccccc2F)CC1 23443089 AMYJSBOPRRXLFD-HNNXBMFYSA-N 473.492 2.856 0 40 JFAB CC(C)[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)O[C@@H](C)C(=O)N1c2ccccc2C[C@@H]1C 24843577 AWCHIGSETVHEJE-CKJXQJPGSA-N 469.563 2.659 0 40 JFAB CC(=O)Oc1ccccc1-c1nc2s/c(=C\c3ccc(I)cc3)c(=O)n2n1 27017026 WZKNGZWAKRGACN-YBEGLDIGSA-N 489.294 2.896 0 40 JFAB C[C@@H](OC(=O)CCn1c(=O)oc2cc(Cl)ccc21)C(=O)c1ccc(NS(C)(=O)=O)cc1 32747422 XAHYUFDRGFQWRY-GFCCVEGCSA-N 466.899 2.824 0 40 JFAB COC(=O)c1csc(S(=O)(=O)N2CCN(C(=O)[C@H](C)Oc3ccc(Cl)cc3C)CC2)c1 32788973 TWOYWTHGUXHBRP-AWEZNQCLSA-N 486.999 2.797 0 40 JFAB CCNC(=O)[C@H]1CCCN(c2nc3ncn(CC(=O)Nc4ccc(Cl)cc4F)c(=O)c3s2)C1 33141288 YERIFJYCWRGFFR-LBPRGKRZSA-N 492.964 2.637 0 40 JFAB CCNC(=O)[C@H]1CCCN(c2nc3ncn(CC(=O)Nc4c(C)cccc4CC)c(=O)c3s2)C1 33141292 GANHHRCKUKGRBW-KRWDZBQOSA-N 482.610 2.715 0 40 JFAB CCN(CC)S(=O)(=O)c1cc(C(=O)NCc2cccc(OCCN(C)C)c2)ccc1OC 40151660 OHNJNYCCQXHUCE-UHFFFAOYSA-N 463.600 2.596 0 40 JFAB Cc1nc2nc3ccn(CCCN4CCN(C)CC4)c(=O)c3c(-c3ccccc3Cl)n2n1 40398410 KFHRWBPMCKHGFG-UHFFFAOYSA-N 451.962 2.706 0 40 JFAB COC(=O)C1=C(CN2CCCN(C(=O)OC(C)(C)C)CC2)NC(=O)N[C@H]1c1ccc(C)cc1 51318429 BBCZYSQFWSYXOP-FQEVSTJZSA-N 458.559 2.719 0 40 JFAB COC(=O)COc1ccc(NC(=O)Cc2ccc(S(=O)(=O)N3CCCC3)s2)c(C)c1 58015231 FLSIAMSQJVVKMD-UHFFFAOYSA-N 452.554 2.574 0 40 JFAB CCOC(=O)C1=C(CN2CCN(C(=O)OC(C)(C)C)CC2)NC(=O)N[C@H]1c1ccc(OCC)cc1 67689701 OMGSHELICPZJNL-NRFANRHFSA-N 488.585 2.809 0 40 JFAB C[C@H](C(=O)OCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-])c1ccc(-c2ccccc2)c(F)c1 68605391 FSWIIIJWETWQKP-AWEZNQCLSA-N 497.388 2.751 0 40 JFAB COc1ccc([C@@H]2Nc3c(C(N)=O)cnn3[C@@](C)(O)[C@H]2C(=O)Nc2ccc(C)cc2C)cc1OC 72332747 CNTOCFSPUUJOIK-CZSZKKDXSA-N 479.537 2.703 0 40 JFAB COc1ccc2[nH]cc(C3=CCN(C(=O)NC4CCN(CC(=O)NC5CC5)CC4)CC3)c2c1 89467040 JPZXQCXDYLAYRH-UHFFFAOYSA-N 451.571 2.718 0 40 JFAB CCCn1c(COC(=O)/C(=C\c2ccccc2)NC(C)=O)nc2cc(S(=O)(=O)N(C)C)ccc21 96862988 FGOVWLQRKDCVQP-KGENOOAVSA-N 484.578 2.917 0 40 JFAB COc1cc(OC)cc(N2C(=O)[C@@H]3N=NN(Cc4nc(-c5ccc(Cl)cc5)no4)[C@H]3C2=O)c1 101262488 QYTJKXNYABOYMD-QZTJIDSGSA-N 468.857 2.901 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O 223827938 APKQRNNYAWJVJV-GOSISDBHSA-N 493.601 2.934 0 40 JFAB COc1cccc(OCCNC(=O)C2CCN(S(=O)(=O)CCCc3ccccc3)CC2)c1 224219582 RENDEJKGKHOAPB-UHFFFAOYSA-N 460.596 2.865 0 40 JFAB C[C@@H](C(=O)NCc1ccc(CN2CCCC2=O)cc1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 224384273 COYHMGCWZMPLKS-HNNXBMFYSA-N 465.522 2.558 0 40 JFAB CCOc1ccccc1N(CCCC(=O)NCCOc1ccccc1OC)S(C)(=O)=O 224698816 YTOUJQJYSHGESM-UHFFFAOYSA-N 450.557 2.835 0 40 JFAB CC[C@H](NS(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1)c1ccc(S(C)(=O)=O)cc1 224824165 YHYWBIOXAYCMMZ-INIZCTEOSA-N 480.593 2.624 0 40 JFAB CCN(Cc1nc(-c2cccs2)no1)C(=O)CN(Cc1ccccc1F)S(C)(=O)=O 225100360 WFIZGQRIVIVYBY-UHFFFAOYSA-N 452.533 2.748 0 40 JFAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C 225713310 QJHYLPLVJYGVPS-QFIPXVFZSA-N 492.617 2.771 0 40 JFAB C1=C[C@@H]2NC(SCC3=CN4C=CC=C[C@H]4N3)=C(SCC3=CN4C=CC=C[C@@H]4N3)N[C@H]2C=C1 225749676 WWJKOVUBQNVWGY-MYGLTJDJSA-N 462.648 2.948 0 40 JFAB Cc1nccn1CC(=O)N1CCC[C@](COc2cccc(Cl)c2)(CC(=O)N2CCOCC2)C1 257338503 YXSVVBQYXKVVLH-DEOSSOPVSA-N 474.989 2.782 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 408623573 YCNXJTZZKPUMLS-UHFFFAOYSA-N 450.513 2.512 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(C(=O)O)cc3)c(=O)n2[C@@H]1c1cccc(OC)c1 408878213 YGKQCJRRJOOTOC-CNSVBDKNSA-N 493.541 2.526 0 40 JFAB COc1cc(C(=O)N2CCC(C(=O)N3CCN(c4ccccc4)CC3)CC2)cc(OC)c1OC 409016775 IUFNWYJLEOQGTM-UHFFFAOYSA-N 467.566 2.913 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)C[C@@H]3CCCN4CCCC[C@H]34)CC2)cc1 526052620 WNWLNQIPHVTBIP-XUZZJYLKSA-N 490.670 2.769 0 40 JFAB O=C(NCc1noc([C@@H]2CCC(=O)N2Cc2ccc(OC(F)(F)F)cc2)n1)c1cncnc1 1775964019 OCTFXXVMYSIWDI-HNNXBMFYSA-N 462.388 2.552 0 40 JFAB biogenic,in-vitro CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCOCC1)c1cccc2ccccc12 640183 WNTGEKYUEOUZMM-UHFFFAOYSA-N 467.547 2.717 0 40 JFAB COc1ccc(Oc2ccc(C[C@H](NC(C)=O)C(N)=O)cc2I)cc1 2583505 NAZUBNZIPYRLIN-INIZCTEOSA-N 454.264 2.625 0 40 JFAB in-vitro COc1ccc(CNC(=O)Cn2c(=O)/c(=C/c3ccsc3)s/c2=C\C(=O)C(C)(C)C)cc1 3401357 PMBNLKVUDYFILM-FMTWBRGNSA-N 470.616 2.521 0 40 JFAB C1CC[C@@H]2OCCOCCOCCO[C@@H]3CCCC[C@@H]3OCCOCCOCCO[C@H]2C1 3861618 QMLGNDFKJAFKGZ-NEWJYFPISA-N 460.608 2.755 0 40 JFAB biogenic CCOC(=O)[C@](O)(c1ccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)c(OC)c1)C(F)(F)F 4208920 YJCAURZMWREMKW-LJQANCHMSA-N 490.456 2.827 0 40 JFAB CCOC(=O)c1ccc(S(=O)(=O)N(CCCO)Cc2cc3ccc(C)c(C)c3[nH]c2=O)cc1 6195153 UPOMXNUJZPPLPO-UHFFFAOYSA-N 472.563 2.895 0 40 JFAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)c1snc(C(N)=O)c1N 6631643 XRWBGGMAZFPZKY-ZDUSSCGKSA-N 451.980 2.813 0 40 JFAB COc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(OC)c(OC)c3)c(=O)c3ccccc32)cc1 8593400 FORNRRVURPUFFK-UHFFFAOYSA-N 461.474 2.817 0 40 JFAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)c3cc(C)n(C[C@@H]4CCCO4)c3C)C2=O)cc1OC 8753749 CTXSYIDCQRFNAQ-AVRWGWEMSA-N 469.538 2.951 0 40 JFAB CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2c1CCN(C)C2 8793008 JZEXSQLNDHKHEE-UHFFFAOYSA-N 477.608 2.950 0 40 JFAB CC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(CCc3ccc(F)cc3)C2)cc1 9190964 NJRXZZUXDGRXBY-AEFFLSMTSA-N 461.559 2.932 0 40 JFAB CN1CCN(c2ccc(Cl)cc2NC(=O)CN2C(=O)N[C@@](C)(CCc3ccccc3)C2=O)CC1 9223547 FOHVICQLHWPPIP-VWLOTQADSA-N 484.000 2.974 0 40 JFAB O=C(CSc1ccc(S(=O)(=O)N2CCCCC2)cn1)NC(=O)Nc1ccccc1F 9245319 NAHUJSWJXTZBIV-UHFFFAOYSA-N 452.533 2.836 0 40 JFAB CSCC[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1)C(=O)NCc1ccccc1 9418579 CVWBVHSLPDBFRS-UNMCSNQZSA-N 489.663 2.642 0 40 JFAB COc1ccc(C(C)(C)C)cc1NC(=O)COC(=O)CN1C(=O)N[C@@]2(CCCC[C@@H]2C)C1=O 9507915 PBPFPBXQOACFMT-IZHWHUGBSA-N 459.543 2.975 0 40 JFAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)N[C@H]1CCS(=O)(=O)C1 9544563 YRFHXAPTJRKSES-HNNXBMFYSA-N 466.972 2.635 0 40 JFAB CC[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)C1=O 9562271 ZQKCQCLHPODDQQ-OAQYLSRUSA-N 496.948 2.525 0 40 JFAB C[C@@H](OC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)C(=O)Nc1ccc(F)cc1 9634474 VQLVIADLSYDJLY-OAHLLOKOSA-N 492.525 2.568 0 40 JFAB O=C(c1ccc(-n2cccc2)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9642521 IOVBXYVJPASPIY-UHFFFAOYSA-N 467.547 2.785 0 40 JFAB C[C@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)C1=O 9956769 WSZNBDIYEBZWAG-OAQYLSRUSA-N 460.943 2.785 0 40 JFAB COC(=O)C1CCN(C(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)CC1 10541881 PJGAJXHIMJPCIL-UHFFFAOYSA-N 450.944 2.947 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(C(=O)c4nccn4C)cc3)c2)C[C@H](C)O1 12548122 IBRODEUQUMCANI-IRXDYDNUSA-N 482.562 2.701 0 40 JFAB Cc1ccccc1CN1CCN(C(=O)CSc2n[nH]c(=O)n2CCc2ccccc2)CC1 12908814 DRFSLXFCOTZCFR-UHFFFAOYSA-N 451.596 2.559 0 40 JFAB CC(C)CCN(C(=O)CN1CCc2ccccc21)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 13060168 XSJNVORRHQPQQP-UHFFFAOYSA-N 461.566 2.609 0 40 JFAB COCCNC(=O)[C@@H](c1cccnc1)N(Cc1ccc(C)cc1)C(=O)Cn1nnc2ccccc21 13150661 IJGAFCGUHWCMBC-RUZDIDTESA-N 472.549 2.667 0 40 JFAB Cn1c(N2CCN(C(=O)COc3ccccc3F)CC2)nc2sc3c(c2c1=O)CCCC3 13724426 RVRNNLNITSMTFJ-UHFFFAOYSA-N 456.543 2.741 0 40 JFAB COc1ccc(CC(=O)NCC2(N3CCCCC3)CCCCC2)cc1S(=O)(=O)N1CCOCC1 14249753 QWHVUCTXHNXRRZ-UHFFFAOYSA-N 493.670 2.564 0 40 JFAB CCN(CC)S(=O)(=O)c1cc(C(=O)N2CCN(C(=O)c3ccco3)CC2)ccc1Cl 14909066 ZDLYTFFGUGCZOE-UHFFFAOYSA-N 453.948 2.562 0 40 JFAB O=C1[C@@H]2[C@H](Cc3ccccc3)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1CCc1ccccc1 15959340 PVBCCAXXJJYJBQ-NLJXWPIHSA-N 451.526 2.892 0 40 JFAB biogenic C[C@H](OC(=O)C1C[C@@H]2CCC[C@H](C1)C2=O)C(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1 16824644 CMNCTFSIZIUFBE-RDGKXADDSA-N 470.975 2.856 0 40 JFAB COc1ccc(NC(=O)CN(C)C(=O)CN2C(=O)N[C@](C)(c3ccc4ccccc4c3)C2=O)cc1 18002948 GZCPPWDDZUBTGN-AREMUKBSSA-N 474.517 2.713 0 40 JFAB CN(CC(=O)Nc1cccc(F)c1)C(=O)CN1C(=O)N[C@](C)(c2ccc3ccccc3c2)C1=O 18006289 PTPNEKQCJMGWDL-RUZDIDTESA-N 462.481 2.843 0 40 JFAB O=C(NCCN1CCN(C(=O)c2ccccc2Cl)CC1)C(=O)Nc1ccc(Br)cc1 18193320 YDGYRFADGCOKSW-UHFFFAOYSA-N 493.789 2.615 0 40 JFAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccncc2)cc1Cl 20006058 NBDAPHVMSBSMKW-FQEVSTJZSA-N 459.955 2.950 0 40 JFAB COc1c2c(cc3c1[C@@H](c1c(O)n(-c4cccc(C(F)(F)F)c4)c(=O)[nH]c1=O)N(C)CC3)OCO2 20113164 ODLQDVDEFWHAOD-KRWDZBQOSA-N 491.422 2.565 0 40 JFAB biogenic O=C(CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)Nc1ccc2[nH]c(=O)[nH]c2c1 23816204 HXRCVERXYXWIPJ-UHFFFAOYSA-N 454.840 2.684 0 40 JFAB Cn1cnnc1SCC(=O)Nc1ccc(C(=O)N2CCN(Cc3ccsc3)CC2)cc1 23882101 YZNOYWHNGPIEID-UHFFFAOYSA-N 456.597 2.565 0 40 JFAB CCCn1c(CCC(=O)NC[C@H](C(C)C)N(CC)CC)nc2cc(S(N)(=O)=O)ccc21 24709761 WKSQINKNQCDNPF-HXUWFJFHSA-N 451.637 2.509 0 40 JFAB CC(C)Cn1cnc2c1c(=O)n(C[C@@H](O)COc1ccc(Br)cc1)c(=O)n2CC(C)C 25052069 SMZBOOZDTKWSGY-QGZVFWFLSA-N 493.402 2.874 0 40 JFAB COc1ccc(Cl)cc1NC(=O)CCN1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 28878503 CNZZFDKGIOIIBB-OAQYLSRUSA-N 459.930 2.661 0 40 JFAB CCCn1c(SCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)nc(O)cc1=O 32957805 XCMPVYPKUKRNLI-UHFFFAOYSA-N 480.612 2.573 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(C(=O)NCCN2C(=O)S/C(=C/c3cccnc3)C2=O)cc1 35239481 JOGMCUAKKBPWEV-XMHGGMMESA-N 488.591 2.578 0 40 JFAB COc1ccc(CCN2CC(=O)N(c3ccc(C(C)C)cc3)[C@@H]3CS(=O)(=O)C[C@H]32)cc1OC 36589960 AVHQVMDXFISHSM-FGZHOGPDSA-N 472.607 2.884 0 40 JFAB CC(C)CN(C(=O)Cn1nc(-c2cccc3ccccc23)ccc1=O)[C@H]1CCS(=O)(=O)C1 40266714 PXJVXHVNXXEKDV-IBGZPJMESA-N 453.564 2.735 0 40 JFAB CC(C)N(C)CC(=O)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1 48288673 HHDGQUCUVATPES-UHFFFAOYSA-N 475.455 2.897 0 40 JFAB COc1ccccc1N1CCN(C(=O)Cn2nc3c(Sc4cccc(C)c4)nccn3c2=O)CC1 49008830 BVVCTAWAXRKPSR-UHFFFAOYSA-N 490.589 2.708 0 40 JFAB O=c1occ(CN2CCN(c3ccccc3)CC2)c(O)c1CN1CCN(c2ccccc2)CC1 79487514 DHNQMLLPOSRAES-UHFFFAOYSA-N 460.578 2.990 0 40 JFAB COC(=O)C[C@H](c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1)c1c(O)ccc2nsnc12 96224066 OZJMIUJSVOTAIG-CYBMUJFWSA-N 459.505 2.999 0 40 JFAB CCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 136582108 CHOGDCRJNDVTJI-BDTNDASRSA-N 450.583 2.895 0 40 JFAB COc1ccc(C(=O)Nc2ccc(CC(=O)N3CCCC3)cc2)cc1S(=O)(=O)N1CCCC1 222905394 ZTGKMOUMTUREJR-UHFFFAOYSA-N 471.579 2.897 0 40 JFAB CCc1ccccc1N(CC(=O)N(Cc1ccc(OC)cc1)[C@@H](CC)C(=O)NC)S(C)(=O)=O 223430931 TWFXDKVKAKAETD-NRFANRHFSA-N 475.611 2.577 0 40 JFAB CCn1c(=O)sc2cc(NC(=O)[C@@H](C)N(c3cc(OC)ccc3OC)S(C)(=O)=O)ccc21 225115082 BGLIDCGCCYQBCE-CYBMUJFWSA-N 479.580 2.893 0 40 JFAB COc1cccc(-c2noc(CN(C)C(=O)C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)n2)c1 225493372 UTGISRQESMGQBB-UHFFFAOYSA-N 488.541 2.944 0 40 JFAB COc1cc(CN(C)C[C@@H](O)Cn2c(C(F)(F)F)nc3ccccc32)ccc1OCCO 257289011 PWQBUDUPLONQAC-MRXNPFEDSA-N 453.461 2.928 0 40 JFAB CC(C)CN1CCC2(CCCN(S(=O)(=O)c3ccccc3)[C@@H]2CNC(=O)N(C)C)CC1 306134915 OBODVMCPZJHEMM-OAQYLSRUSA-N 450.649 2.849 0 40 JFAB COC(=O)CN1C(=O)N/C(=C/c2cc(Cl)c(OCC(=O)Nc3ccc(F)cc3)c(OC)c2)C1=O 408548103 DKSCRJRZNHYTGE-LZYBPNLTSA-N 491.859 2.571 0 40 JFAB O=Cc1ccc(-c2cc(OCC(=O)O)c(-c3ccc(C=O)c(O)c3)cc2OCC(=O)O)cc1O 2049305468 KMGDAYJTMVXROV-UHFFFAOYSA-N 466.398 2.984 0 40 JFAB CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@H](C)C(=O)O 5461476 ZBAUSFDBAKHCHV-STZQEDGTSA-N 483.565 2.644 0 40 JFAB CCn1c(CN2CCCCCC2=O)nnc1SCC(=O)N1CCN(c2ccc(F)cc2)CC1 9117994 XNTQOGZHJCWZFK-UHFFFAOYSA-N 474.606 2.781 0 40 JFAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1C(=O)NC2(CCCCC2)C1=O 9139843 IETJLXCSGBJHNJ-UHFFFAOYSA-N 474.558 2.514 0 40 JFAB COc1cccc(N2CCn3c2nc2c3c(=O)n(Cc3c(F)cccc3Cl)c(=O)n2C)c1 9243588 WMEKXDDQZWFORB-UHFFFAOYSA-N 455.877 2.898 0 40 JFAB COc1cc2c(cc1OC)CN(C(=O)CCc1nc3c(cnn3-c3ccccc3)c(=O)[nH]1)CC2 9337054 JPBDIJBVWPDXNZ-UHFFFAOYSA-N 459.506 2.644 0 40 JFAB CCS(=O)(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)C[C@H]1c1cc(OC)ccc1OC 9382261 IPSLNTDVHMERLD-IBGZPJMESA-N 467.569 2.576 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc4c(=O)n5c(nc4c3)CCCCC5)CC2)cc1 9508942 PVSVMEWKGAQIPI-UHFFFAOYSA-N 480.590 2.578 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cccc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)c1 9583208 LYIMURVKVKPAAG-GJZGRUSLSA-N 492.550 2.541 0 40 JFAB O=C(c1cccc2cccnc12)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9596671 LZWAULBYUWSPRL-UHFFFAOYSA-N 453.520 2.543 0 40 JFAB Cc1cc(C)n(-c2ccc(Cl)c(C(=O)OCC(=O)Nc3ccc(S(=O)(=O)N(C)C)cc3)n2)n1 9630778 RMULIUDEUIWXTK-UHFFFAOYSA-N 491.957 2.583 0 40 JFAB CCOC(=O)Cc1csc(SCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)n1 9630780 XRDOQPUPRXMTQK-UHFFFAOYSA-N 478.017 2.883 0 40 JFAB O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(Cl)c(S(=O)(=O)NC[C@H]2CCCO2)c1 9876321 NZAURKQTKCGPBT-LJQANCHMSA-N 479.986 2.886 0 40 JFAB Cc1ccc(-n2c(SCC(=O)N3C[C@H](C(N)=O)Oc4ccccc43)nnc2N2CCCCC2)cc1 11086905 UADXZFCUDYTVAZ-OAQYLSRUSA-N 492.605 2.938 0 40 JFAB O=C(CN1c2ccc(Br)cc2-c2ccccc2S1(=O)=O)NC[C@H]1CCCO1 11121304 LAAPPMUSSCOKBY-CQSZACIVSA-N 451.342 2.920 0 40 JFAB O=C(NCc1ccccc1CN1CCOCC1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl 12676103 GJGQTVIOMRQTBI-UHFFFAOYSA-N 478.014 2.887 0 40 JFAB COc1ccc([C@H](CNC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)N2CCOCC2)cc1 12685026 FALAYLCGLDTZDX-DEOSSOPVSA-N 487.622 2.673 0 40 JFAB CC(C)(C)OC(=O)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1 12770806 XNCZTCMRYKQUEW-UHFFFAOYSA-N 472.007 2.820 0 40 JFAB CCCN(CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O)[C@H]1CCS(=O)(=O)C1 12812398 YOWASORZFWMCOX-QFIPXVFZSA-N 469.607 2.619 0 40 JFAB COc1ccc(C(=O)O[C@@H](C)C(=O)NC2CCCC2)cc1S(=O)(=O)N1CCCC[C@@H]1C 12817359 NLISAYSGPARJRE-HOTGVXAUSA-N 452.573 2.862 0 40 JFAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCCO4)C2=O)c1 12859922 UQUWNVRMAGCUPH-AFMDSPMNSA-N 495.532 2.606 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N(CC(C)C)[C@H]1CCS(=O)(=O)C1 12910823 UZDKNJJZXQGFRI-SFHVURJKSA-N 486.656 2.545 0 40 JFAB Cc1cc(C)n2c(SCC(=O)N3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)nnc2n1 13128383 HAINKQMLIBMGDR-UHFFFAOYSA-N 496.618 2.520 0 40 JFAB COCCN(C(=O)CCC(=O)Nc1cc(C)on1)[C@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1C 13505847 HZRDMYUUOIVLIN-CYFREDJKSA-N 486.569 2.522 0 40 JFAB O=C(O)C[C@H](C(=O)O)c1ccc(OCCCOc2ccc([C@H](CC(=O)O)C(=O)O)cc2)cc1 13510466 YPJWABQCTZDBKX-OALUTQOASA-N 460.435 2.820 0 40 JFAB CCn1cc(C(=O)NCCC(=O)NCCc2c[nH]c3ccc(F)cc23)c(=O)c2cc3c(cc21)OCO3 13625599 DKSDSYGKSUUSGI-UHFFFAOYSA-N 492.507 2.849 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1 14128812 KMHBPNBBGSMWGS-CSKARUKUSA-N 497.617 2.906 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccccc1N(C)S(C)(=O)=O 14162316 UGIMVKLOGUTEOL-UHFFFAOYSA-N 481.596 2.518 0 40 JFAB CCOc1ccc(N2C(=O)C[C@H](NC3CCN(c4ccc(S(=O)(=O)CC)cc4)CC3)C2=O)cc1 14944549 JEYVWFQQDHHQSK-QHCPKHFHSA-N 485.606 2.769 0 40 JFAB COc1cc(C2=NO[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)c2ccc(C)cc2)ccc1OCC(N)=O 15972265 YZESVBKUTZJSOS-WNCULLNHSA-N 485.496 2.949 0 40 JFAB COc1ccc(-c2cn(-c3ccccc3)nc2C(=O)O[C@@H](C)C(=O)N2CCNC2=O)cc1OC 21829677 MXAIDOPRHUFFEM-HNNXBMFYSA-N 464.478 2.654 0 40 JFAB O=C([C@@H]1CCCN1C(=O)c1cccs1)N1CCN(Cc2nc(-c3cccs3)no2)CC1 22227753 RISFUSSGWNXHRQ-HNNXBMFYSA-N 457.581 2.809 0 40 JFAB CN(C)[C@H](CNC(=O)CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1cccc(F)c1 22682596 GMHKVCOYFJMHDR-GOSISDBHSA-N 477.480 2.812 0 40 JFAB CCOC(=O)c1ccc(N2CCN(CN3C(=O)[C@@H](C)N(c4ccc(Cl)cc4)C3=O)CC2)nc1 23145185 CHPBTUIYHLNRLP-MRXNPFEDSA-N 471.945 2.849 0 40 JFAB CCOC(=O)C1=C(COC(=O)[C@H]2CC(=O)N(Cc3ccc(C)cc3)C2)NC(=O)N[C@H]1c1ccccc1 23865654 WMVDEFAGNIVUAN-RDPSFJRHSA-N 491.544 2.758 0 40 JFAB COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)=O)cc3)c(=O)n2[C@@H]1c1ccccc1Cl 26770696 ILVZVBWSMZGDSW-PRWBYUBPSA-N 482.945 2.987 0 40 JFAB Cn1ncc2c(NC(=O)CCn3c(=O)cc(C(F)F)c4cn(C5CCCC5)nc43)ncnc21 36621295 LBHMXGNLQGVDKX-UHFFFAOYSA-N 456.457 2.956 0 40 JFAB CC(C)NC(=O)c1ccccc1NC(=O)[C@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1 38854436 LKHHJZGGQVCFLR-GOSISDBHSA-N 451.932 2.644 0 40 JFAB CC[C@H](C)c1ccc(S(=O)(=O)N2C[C@H](C(=O)N3CCN(C)CC3)Oc3ccccc32)cc1 40149771 IHQCMEASNXPAQR-FDDCHVKYSA-N 457.596 2.930 0 40 JFAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccccc3F)CC1)n2Cc1ccc(Cl)cc1 56952780 GVPDICROOQEKOJ-UHFFFAOYSA-N 482.947 2.586 0 40 JFAB Cc1cc(C)c(S(=O)(=O)Nc2cccc(C(=O)Nc3cnccn3)c2)c(C)c1NS(C)(=O)=O 62640145 DZNITXCIDHKXKB-UHFFFAOYSA-N 489.579 2.826 0 40 JFAB CCCCOC(=O)c1ccc(N2C(=O)C[C@H](N3CCN(CCc4ccncc4)CC3)C2=O)cc1 101744203 QXLOZGILOTYJGE-QHCPKHFHSA-N 464.566 2.531 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 222517803 BYIVDLDEOIQVPO-CYBMUJFWSA-N 473.929 2.548 0 40 JFAB O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1ccc(CC(=O)N2CCCC2)cc1 222640157 MYQKULFAASQBKA-UHFFFAOYSA-N 471.579 2.654 0 40 JFAB CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 222892412 FWDSVHLOHHYWDT-IBGZPJMESA-N 467.591 2.812 0 40 JFAB COc1ccc(N(CCCC(=O)NCCOc2ccc(F)cc2)S(C)(=O)=O)c(OC)c1 224711524 KKALURULDNLLPB-UHFFFAOYSA-N 454.520 2.584 0 40 JFAB COc1nc(SC)ncc1/C=C1/SCCN1C(=O)CN(C1CCCCC1)S(C)(=O)=O 225238459 FVHYWOYKRMDJLI-GZTJUZNOSA-N 472.658 2.675 0 40 JFAB OC1(c2csc(CN3CCN(c4ccccn4)CC3)n2)CCN(Cc2ccccn2)CC1 225427226 JVXQYVDBFLYSFB-UHFFFAOYSA-N 450.612 2.739 0 40 JFAB biogenic,in-vitro CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 225428444 AHPSLABIFVXVNK-CYBMUJFWSA-N 473.929 2.548 0 40 JFAB CCOc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@H](CC)C(=O)NC)S(C)(=O)=O)cc1 260863118 WALBNOSSDBDHAI-JOCHJYFZSA-N 475.611 2.713 0 40 JFAB COCCCNC(=O)c1ccccc1NC(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 408693241 XQZYAZNGJCJPHA-UHFFFAOYSA-N 461.584 2.946 0 40 JFAB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccccc3O)c(=O)n2[C@@H]1c1ccccc1OC 409106047 LVLUYEVVDJCIJD-JDCXBEBJSA-N 477.586 2.818 0 40 JFAB COc1ccccc1N(CC(=O)N1CCN(c2cc(Cl)ccc2C)CC1)S(C)(=O)=O 409123315 GCBBUIIPGONIKK-UHFFFAOYSA-N 451.976 2.772 0 40 JFAB O=C(COc1cccc2c1CCCC2)N1CCC2(CCCCn3cc(nn3)COCCNC2=O)CC1 643563871 DEJJKOXDQUUNQR-UHFFFAOYSA-N 495.624 2.661 0 40 JFAB CCOC(=O)c1csc(CCNC(=O)c2ccc(C)c(S(=O)(=O)N(CC)CC)c2)n1 1537504968 IXXDFMJTNXPGOA-UHFFFAOYSA-N 453.586 2.631 0 40 JFAB CCOC(=O)Cn1nnnc1CN(CCc1ccccc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 926671 FNEVNAOMHQHWKK-UHFFFAOYSA-N 474.565 2.939 0 40 JFAB COc1ccc(Br)cc1/C=c1\sc2nc(=O)c(Cc3ccc(F)cc3)nn2c1=O 2429041 MWJKIRJNRCNQPB-YVLHZVERSA-N 474.311 2.560 0 40 JFAB CCCn1nc(C(=O)OCc2cc(=O)n3cc(Br)ccc3n2)c2ccccc2c1=O 3532058 BTGLHDAKBDEPGP-UHFFFAOYSA-N 469.295 2.934 0 40 JFAB CCS(=O)(=O)N1CCC[C@@H](c2nc(O)c3nnn(Cc4ccc(C(C)(C)C)cc4)c3n2)C1 6161890 FWRBFYMTZZFDPG-MRXNPFEDSA-N 458.588 2.802 0 40 JFAB COC(=O)c1ccc([C@@H]2[C@H](C(=O)OCC(C)C)C(=O)C[C@](C)(O)[C@H]2C(=O)OCC(C)C)cc1 8438624 KCYAMSVWSIIKMK-YCFYUYSTSA-N 462.539 2.911 0 40 JFAB biogenic O=C(Nc1ccc(S(=O)(=O)NCc2ccco2)cc1)c1cccc(S(=O)(=O)N2CCCC2)c1 8778385 GOECKNPGAORHCF-UHFFFAOYSA-N 489.575 2.795 0 40 JFAB C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)COC(=O)c2ccc3[nH]c4c(c3c2)CCCC4)C1=O 8877793 VYHRYRJVKLNMEO-VWLOTQADSA-N 460.490 2.702 0 40 JFAB COc1ccc(N2C(SCC(=O)OCc3ccccc3)=N[C@H]3CS(=O)(=O)C[C@@H]32)cc1OC 9061138 DDYCEQSQWBKINM-ROUUACIJSA-N 476.576 2.522 0 40 JFAB CCOc1ccccc1N1C(=O)C[C@@H](N2CCC(n3nnc(-c4cccs4)n3)CC2)C1=O 9482623 MSTDQYQZGXEQQZ-QGZVFWFLSA-N 452.540 2.769 0 40 JFAB COc1ccc(NC(=O)[C@H](c2ccc(C)cc2)N(Cc2ccco2)C(=O)C[C@H]2NC(=O)NC2=O)cc1 9720374 AUVHKBLWFPOIHO-GGAORHGYSA-N 490.516 2.903 0 40 JFAB CS(=O)(=O)N1CCCc2cc(C(=O)CSc3nnc(NC[C@H]4CCCO4)s3)ccc21 9846664 BEFHESNCYXPOAT-OAHLLOKOSA-N 468.626 2.816 0 40 JFAB C[C@H](Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1)C(=O)N[C@@H]1CCS(=O)(=O)C1 9868856 WXLQZARHGPIERR-MAUKXSAKSA-N 454.577 2.990 0 40 JFAB COc1cccc(NC(=O)[C@@H](OC(=O)c2cc(S(N)(=O)=O)ccc2OC)c2ccccc2)c1 10453044 ROYOUNZIBYAGNE-NRFANRHFSA-N 470.503 2.888 0 40 JFAB Cc1ccc2sc(N3CCN(CCNC(=O)[C@H]4COc5ccccc5O4)CC3)nc2c1C 12342243 NGKABGFRPRTPSR-HXUWFJFHSA-N 452.580 2.991 0 40 JFAB Cn1ccnc1[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)c1ccccc1 12547765 NMNFTKRBWPEUGE-GHTZIAJQSA-N 456.543 2.866 0 40 JFAB O=C(NC1CCCC1)C(=O)N(c1ccccc1F)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccco1 12640891 WVGLQOXBIPGWJD-LAUBAEHRSA-N 457.502 2.847 0 40 JFAB O=C(OCCN1C(=O)c2ccccc2S1(=O)=O)c1nccnc1-c1nc2ccccc2s1 12894431 MZZVZSAMYKJHST-UHFFFAOYSA-N 466.500 2.755 0 40 JFAB O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCN(Cc2nc(-c3ccco3)no2)CC1 12944773 GQPBHAIATDMFFL-UHFFFAOYSA-N 458.418 2.735 0 40 JFAB CCCCn1c(N)c(N(CCOC)C(=O)c2ccc(NC(=O)c3cccs3)cc2)c(=O)[nH]c1=O 13057701 MDELJAUWYXKYKL-UHFFFAOYSA-N 485.566 2.526 0 40 JFAB COCCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NCc1ccco1)c1ccccc1C 13502464 ZYUHFUNWXGDTRY-DEOSSOPVSA-N 461.522 2.865 0 40 JFAB CC[C@@H](C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)N[C@H](CO)C(C)C 13592905 JCRXZYXHLMRZCR-HHLMGXLOSA-N 461.628 2.699 0 40 JFAB O=C(N[C@@H](C(=O)N[C@H]1CCS(=O)(=O)C1)c1ccccc1)C(c1ccccc1)c1ccccc1 13691144 XBHJAGGDOQYVSX-LADGPHEKSA-N 462.571 2.979 0 40 JFAB O=C(Nc1ccc2c(c1)OCCO2)c1cc(S(=O)(=O)NCCCN2CCCC2=O)ccc1Cl 14066469 RNKJUVGHEBEVGW-UHFFFAOYSA-N 493.969 2.654 0 40 JFAB COc1ccc2nc(-c3ccccc3)cc(C(=O)N3CCN([C@H]4CCS(=O)(=O)C4)CC3)c2c1 14083769 FQDCSDCSELVQDE-IBGZPJMESA-N 465.575 2.855 0 40 JFAB COc1ccc(OCCN2CCN(C(=O)CNC(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc1 14198150 DMABCBLPFRGQBD-UHFFFAOYSA-N 455.599 2.551 0 40 JFAB CCOc1cc(C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)ccc1OCC(=O)N1CCCCC1 14907006 DWDLSPVFDFKALT-UHFFFAOYSA-N 489.594 2.979 0 40 JFAB CC(C)NC(=O)CCCCn1c(=O)c2ccccc2n(CC(=O)N[C@H](C)CCc2ccccc2)c1=O 16840227 GWLGFWFGNXWVKG-OAQYLSRUSA-N 492.620 2.996 0 40 JFAB C[C@@H](NC(=O)CSc1nnc(Cc2cccs2)n1C1CC1)c1ccc(S(N)(=O)=O)cc1 19424241 CWGNRMLYMNBEMI-CYBMUJFWSA-N 477.637 2.882 0 40 JFAB COCCCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1 19868618 UDSGIEJYQMLGRO-UHFFFAOYSA-N 491.585 2.773 0 40 JFAB O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc(F)c(C(F)(F)F)c1 20020657 KPPCVSDNSWCZCK-UHFFFAOYSA-N 462.421 2.883 0 40 JFAB COc1ccccc1[C@@H](C)NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl 20023155 NNEUEPQFHVCZLO-OAHLLOKOSA-N 468.959 2.626 0 40 JFAB CC(C)c1ccc(CN2CCN(Cn3nc([C@@H]4CCS(=O)(=O)C4)n(C)c3=S)CC2)cc1 23256985 LGDDNEDRUNOTRN-HXUWFJFHSA-N 463.673 2.752 0 40 JFAB C[C@@]1(C2CC2)NC(=O)N(CN2CCN(CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)C1=O 23257700 MXVPULWFXBDSMC-FQEVSTJZSA-N 487.910 2.593 0 40 JFAB COc1ccc(CCNC(=O)[C@H](C)Sc2nc(C3CC3)nc3c2c(=O)nc(O)n3C2CC2)cc1 23563857 XUNNFIVQCCBNNA-ZDUSSCGKSA-N 481.578 2.953 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)NC)n2-c1ccc(OC)cc1 23645752 OWTMKYVRRYILCG-UHFFFAOYSA-N 462.597 2.903 0 40 JFAB O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCN(Cc2cccc3ccccc23)CC1 23955775 ZLJCHEBPSOSBTA-UHFFFAOYSA-N 479.602 2.819 0 40 JFAB C[C@H]1C[C@@H](C)CN(C(=O)CN2CCN(C(=O)[C@@H](Cc3ccccc3)NC(=O)c3ccccc3)CC2)C1 23995723 CDKXVHCDEJJXND-MVERNJQCSA-N 490.648 2.676 0 40 JFAB CCS(=O)(=O)N1CCC(C(=O)Nc2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2)CC1 24765169 PHUQDZLRYGWZIY-UHFFFAOYSA-N 487.550 2.766 0 40 JFAB CCN(CC)S(=O)(=O)N1CCN(c2nc(CN3CCCC3)nc3sc(C)c(C)c23)CC1 32869682 FXODXBVSWVZIRB-UHFFFAOYSA-N 466.677 2.613 0 40 JFAB CC[C@@H](C)N1C(=O)[C@@H]2[C@@H](CCSC)N[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O 35375038 HCIOYYUACOXVCD-AYQNDCLTSA-N 466.401 2.721 0 40 JFAB CN(Cc1ccccc1)C(=O)CSc1nc2ccsc2c(=O)n1CCCN1CCOCC1 40146090 UXWZADOSOXGKJB-UHFFFAOYSA-N 472.636 2.931 0 40 JFAB COCc1nnc(NC(=O)[C@@H]2c3ccccc3C(=O)N(C)[C@H]2c2ccc3c(c2)OCO3)s1 40287354 ZGWLMPUYRRKKGV-MOPGFXCFSA-N 452.492 2.962 0 40 JFAB O=C(CSc1nc2[nH]ncc2c(=O)n1-c1ccc(F)c(F)c1)Nc1ccc2c(c1)OCCO2 51316786 IZKIXAJCLZIPHD-UHFFFAOYSA-N 471.445 2.889 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3ccccc3OC)CC2)NC(=O)N[C@@H]1c1ccccc1OC 67287520 XOIRDRBPTVUZOT-XMMPIXPASA-N 480.565 2.697 0 40 JFAB COc1cccc(/C=C/C(=O)N2CCN(C(=O)c3nnn4c3CO[C@@H](c3ccccc3)C4)CC2)c1 97161466 SZHZNHJHOWRNJZ-BREAQWACSA-N 473.533 2.556 0 40 JFAB CCOC(=O)COc1ccc(Cl)cc1/C=C1\NC(=O)N(Cc2ccc(C(=O)OC)o2)C1=O 107797892 LYFCFBXWEVTIQH-DHDCSXOGSA-N 462.842 2.754 0 40 JFAB COC(=O)c1ccc(CN2C(=O)N/C(=C/c3cc(Br)cc(OC)c3OC)C2=O)o1 108120438 ZLRDUBTVHVHACD-NTUHNPAUSA-N 465.256 2.939 0 40 JFAB C[C@@]1(c2cccc(NC(=O)c3cccc(NC(=O)[C@H]4Cc5ccccc5O4)c3)c2)NC(=O)NC1=O 108137298 KDWHOOCTPHXYKI-RLWLMLJZSA-N 470.485 2.936 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCC[C@H]2Cc2ccccc2)cc1[C@@]1(C)NC(=O)NC1=O 195529816 DGEKDAQGMTXBDC-GAJHUEQPSA-N 457.552 2.536 0 40 JFAB C[C@H](C(=O)NCc1ccccn1)N(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O 222707508 WOWQLGQGKWTZQB-OAQYLSRUSA-N 494.617 2.577 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223832152 XATPPVPTQNPXFQ-AHRSYUTCSA-N 459.974 2.925 0 40 JFAB O=C(COc1cccc2c1CCCC2)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224343442 LTAVBBDKGGWQAI-UHFFFAOYSA-N 458.580 2.924 0 40 JFAB CC(C)CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 224502527 XHSGOVYZWUREOC-GOSISDBHSA-N 495.592 2.963 0 40 JFAB CCn1c(=O)sc2cc(NC(=O)[C@@H]3CN(S(C)(=O)=O)c4cc(Cl)ccc4O3)ccc21 225108963 RUGWBYYPASHGGU-INIZCTEOSA-N 467.956 2.902 0 40 JFAB COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2C)ccc1NS(C)(=O)=O 225432323 MEANDRFYLAGZCQ-VQTJNVASSA-N 457.581 2.977 0 40 JFAB COc1ccccc1OC[C@H](C)NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 225541146 NTYIODFKKKYCHH-DLBZAZTESA-N 450.532 2.819 0 40 JFAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 225682694 XOVUDIYRDQZZJA-QGZVFWFLSA-N 481.565 2.920 0 40 JFAB Cc1cccc(C2(C(=O)N3CC[C@@](O)(CN4CCN(c5ccccc5)CC4)C3)CCOCC2)c1 257215863 CRZSUTXUTUDUBW-HHHXNRCGSA-N 463.622 2.829 0 40 JFAB CC(C)(NC(=O)Cc1ccccc1F)C(=O)N1CCOC[C@@H](Cc2nccn3cccc23)C1 257278340 OBVZQIFMFUKFPP-SFHVURJKSA-N 452.530 2.628 0 40 JFAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 261027951 WRKXXPLULOZZKH-MSOLQXFVSA-N 493.601 2.932 0 40 JFAB Cc1cccc(C)c1NC(=O)COc1ccc(N2C[C@H](C(=O)NC[C@@H]3CCCO3)CC2=O)cc1 408615725 RLTPPLOYMZAKAT-KNQAVFIVSA-N 465.550 2.969 0 40 JFAB CC(C)COC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)CCC3=O)c2)cc1 408655123 HKBHLSSHPRVTCF-UHFFFAOYSA-N 452.463 2.948 0 40 JFAB Cc1ccccc1C(=O)NN1C[C@@H](C(=O)OCC(=O)Nc2cc(Cl)ccc2Cl)CC1=O 408658877 RSGPLNXOXTXSAU-ZDUSSCGKSA-N 464.305 2.977 0 40 JFAB CC(=O)Nc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)cc2)cc1 408661951 OZENNCUVVCSBLU-NHCUHLMSSA-N 461.474 2.896 0 40 JFAB COc1ccc(NC(=O)COC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 408666743 ROTGHVXAXLRJDO-RAGBBULCSA-N 476.529 2.819 0 40 JFAB CNC(=O)C12CCCCN(C(=O)Cc3cccnc3)CCOc3ccccc3C(=O)N(CC1)CC2 643574341 QNRGMZWLEHIHNI-UHFFFAOYSA-N 478.593 2.684 0 40 JFAB COc1ccc(N(CC(=O)NCc2ccncc2)S(=O)(=O)c2ccc(C)cc2)cc1OC 869498 TXLJUIRKELEYAZ-UHFFFAOYSA-N 455.536 2.919 0 40 JFAB O=C(CSc1n[nH]c(=O)n1-c1ccc2c(c1)OCCO2)Nc1ccc(Cl)nc1Cl 2243819 NHUHHQLYEINEIT-UHFFFAOYSA-N 454.295 2.764 0 40 JFAB COc1cc(CC(=O)Nc2ccc(S(=O)(=O)NCc3ccco3)cc2)cc(OC)c1OC 3352186 PQDQWKSUEPYGPV-UHFFFAOYSA-N 460.508 2.965 0 40 JFAB COC(=O)c1c(NC(=O)COC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)sc(C)c1C 3529545 JMZKALCJARBQPJ-UHFFFAOYSA-N 455.492 2.603 0 40 JFAB CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C)C(=O)NC2CCCCC2)cc1 6600938 FCXSBDXEXLFEOE-ZDUSSCGKSA-N 459.572 2.707 0 40 JFAB O=C(c1cnn(-c2ccccc2)c1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 8768226 NGNJZJSQDYPORL-UHFFFAOYSA-N 475.368 2.782 0 40 JFAB CC[C@@H](C)[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)Nc1ccccn1 9060914 PYTLDVIWXTXNNN-WWMYMODYSA-N 476.574 2.791 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)NCCc2ccc(OC)cc2)c1 9548809 HCSNYIFTVDEQOG-UHFFFAOYSA-N 475.611 2.535 0 40 JFAB CCOc1cc(C(=O)NCCc2c[nH]c3ccccc23)ccc1OCC(=O)N1CCOCC1 9549381 LHAIEDJYKZOSQK-UHFFFAOYSA-N 451.523 2.777 0 40 JFAB O=C(NCCc1ccccc1)C(=O)NCC[C@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1 9747835 VAAUFBWHXUTCFW-HXUWFJFHSA-N 478.014 2.748 0 40 JFAB O=C(CSc1nnnn1C1CCCC1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 9819700 BDIUTZKIBJKJRF-UHFFFAOYSA-N 486.623 2.567 0 40 JFAB O=C(NCc1ccccc1)c1ccccc1NCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 9847280 UBHKNRQRKDIWAV-UHFFFAOYSA-N 492.601 2.562 0 40 JFAB COc1ccc([C@@H](NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c2nccn2C)cc1 12601364 XATIYDMGWBZGND-JOCHJYFZSA-N 468.579 2.735 0 40 JFAB Cc1ccc(NC(=O)CN2CCN(C(=O)CCNS(=O)(=O)c3ccc4ccccc4c3)CC2)cc1 13109011 QUFNHAWFRPHHLI-UHFFFAOYSA-N 494.617 2.600 0 40 JFAB CC(C)CN(C(=O)CSc1ncnc2sccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 13114836 DMSRCYQFFOCSGL-UHFFFAOYSA-N 496.618 2.953 0 40 JFAB CC(C)CC(=O)Nc1ccc(-c2nnn(CC(=O)N3CCN(c4ccc(F)cc4)CC3)n2)cc1 13562097 SZYJXDKHKYUKSC-UHFFFAOYSA-N 465.533 2.813 0 40 JFAB COc1ccc(S(=O)(=O)N[C@H]2CC(C)(C)Oc3ccccc32)cc1C(=O)N1CCOCC1 13672120 YLSIHOKFSYAGHQ-IBGZPJMESA-N 460.552 2.748 0 40 JFAB O=C(CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)NCCN1CCOCC1 13845148 SZOCEAACEFSAGN-UHFFFAOYSA-N 472.394 2.637 0 40 JFAB CCOc1c(Br)cc(C(=O)N[C@H](C)c2ccc(S(N)(=O)=O)cc2)cc1OC 14244446 SIYGKLLKHNHXMP-LLVKDONJSA-N 457.346 2.995 0 40 JFAB O=C(Nc1ccnn1Cc1cccs1)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1 14245239 FGJPUZHCTSRJBU-OAHLLOKOSA-N 455.565 2.793 0 40 JFAB CCn1nnc2cc(C(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3N(C)C)ccc21 14912445 VRQBAFKQYJKKMN-UHFFFAOYSA-N 456.572 2.944 0 40 JFAB CSCC[C@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)NCc1ccc2c(c1)OCO2 16043559 IZLFHAUVHMZBRD-KRWDZBQOSA-N 478.954 2.780 0 40 JFAB CC[C@H](C(=O)O[C@@H](C)C(=O)N1CC(=O)Nc2ccccc21)n1nnc(-c2ccc(Cl)cc2)n1 16289141 VVZOLJWWMZBBBT-SUMWQHHRSA-N 468.901 2.862 0 40 JFAB COCCn1c(C)cc(O)c([C@@H](c2cccnc2)N2CCN(c3ccc(F)cc3)CC2)c1=O 22697879 LKZCJZBSTYZCIG-XMMPIXPASA-N 452.530 2.954 0 40 JFAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)Nc1ccc(Cl)cc1F 23485989 CXYLNKCWENLATI-UHFFFAOYSA-N 482.892 2.854 0 40 JFAB O=C(CSc1nnnn1-c1ccc(Cl)cc1)NCc1ccc(CN2CCOCC2)cc1 23907488 OTESFMSYKJFJFL-UHFFFAOYSA-N 458.975 2.556 0 40 JFAB COc1ccc(OC)c(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCOCC3)c2)c1 26117098 RSDMIPGXUOAONU-UHFFFAOYSA-N 452.554 2.699 0 40 JFAB CCOC(=O)[C@@H](c1ccc(Cl)cc1)N1CCN(C(=O)CCn2cnc3ccccc3c2=O)CC1 32850864 PMMZDHWGFCMZNX-HSZRJFAPSA-N 482.968 2.889 0 40 JFAB Cc1cc(C(=O)CN2CCN(S(=O)(=O)c3cccs3)CC2)c(C)n1C[C@H]1CCCO1 35269374 XTWLLCYCIUDICP-GOSISDBHSA-N 451.614 2.535 0 40 JFAB O=C(Nc1ccc(Cl)cn1)[C@@H]1CCCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)C1 40149850 HFXRHPKWEODVGQ-CQSZACIVSA-N 451.932 2.936 0 40 JFAB CN(C)[C@H](CNS(=O)(=O)c1cc2c(cc1Br)NC(=O)CO2)c1ccc(F)cc1 48344467 YTGZEXFKPCWPAC-OAHLLOKOSA-N 472.336 2.500 0 40 JFAB Cn1cc(C(=O)NCc2ccccc2)c(S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)n1 49400550 BXRBVCUZVYHSSZ-UHFFFAOYSA-N 473.986 2.514 0 40 JFAB Cc1ccc(N2CCCC2=O)cc1S(=O)(=O)N1CCC(O)(Cn2ccc3ccncc32)CC1 57774211 OVNLMYHFKVVTKQ-UHFFFAOYSA-N 468.579 2.687 0 40 JFAB CCc1cc(Br)ccc1N1C(=O)[C@@H]2[C@@H](N=NN2CC(=O)Nc2ccccc2)C1=O 102926411 CJRKLBPYPUTTDF-MSOLQXFVSA-N 456.300 2.943 0 40 JFAB C[C@H]1C[C@@H](C)CN(C(=O)CN2CCN(C(=O)[C@H](Cc3ccccc3)NC(=O)c3ccccc3)CC2)C1 103421632 CDKXVHCDEJJXND-ZEVJAHDQSA-N 490.648 2.676 0 40 JFAB C[C@H](OC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)C(=O)N[C@@H]1CCCC[C@@H]1C 108320314 IQEGSSYBEQOCCA-RLFYNMQTSA-N 472.991 2.601 0 40 JFAB COc1ccc([C@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(OC)ccc3OC)C2)cc1 222570567 UEHSKRHVWYGANB-FUHWJXTLSA-N 462.568 2.991 0 40 JFAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 222623805 WBLFCZHLWNFODX-JOCHJYFZSA-N 493.601 2.932 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 222902058 ACYULXGEFAVMFH-QGZVFWFLSA-N 466.003 2.968 0 40 JFAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C 224103153 HZVIPYIQQHHGSK-LJQANCHMSA-N 492.617 2.628 0 40 JFAB CCCn1c(=O)sc2cc(S(=O)(=O)NCc3ccc(CN4CCOCC4)cc3)ccc21 224590061 IDRGJGQMJVMURQ-UHFFFAOYSA-N 461.609 2.784 0 40 JFAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)NCc1ccc(OC(C)C)c(OC)c1 225398279 UZHVZFOJFIVDPF-UHFFFAOYSA-N 464.584 2.990 0 40 JFAB Cn1c(=O)n(C)c2cc(NC(=O)CN(c3ccc(Cl)cc3Cl)S(C)(=O)=O)ccc21 408625555 SWLSEKXRZGQSCH-UHFFFAOYSA-N 457.339 2.589 0 40 JFAB Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3cc(Br)ccc3OCC(=O)O)C2=O)c1 409093658 AGDWBUICGRHPFK-CXUHLZMHSA-N 488.294 2.752 0 40 JFAB CS(=O)(=O)CC[C@H](C(=O)OCC(=O)c1ccccc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 409183807 UZUIKQZNWDXEFT-QGZVFWFLSA-N 498.340 2.819 0 40 JFAB O=C(C[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)N[C@@H]1CCCc2c1[nH]c1ccccc21 524732227 PQESTRAPWPMSTL-MOPGFXCFSA-N 460.490 2.901 0 40 JFAB biogenic CC(C)NC(=O)C[C@@H]1CCN2C[C@@H]1C=CCOc1ccccc1CN(C1CCOCC1)CC2=O 958317671 BPJVKGOCCRMJIF-VXKWHMMOSA-N 469.626 2.996 0 40 JFAB Cn1c(SCC(=O)N2CCOCC2)nnc1-c1cccc(NC(=O)c2ccccc2F)c1 624521 QXKNLFDBQVGELP-UHFFFAOYSA-N 455.515 2.824 0 40 JFAB Cc1oc2c(C)c3oc(=O)c(CC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)c(C)c3cc2c1C 2114600 KZIQZVDQQZILKA-FQEVSTJZSA-N 456.495 2.657 0 40 JFAB biogenic C[C@H]1CN(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Cl)cc2)C3=O)C[C@H](C)O1 3294948 UAUDAAZUSUNGPS-KBPBESRZSA-N 456.882 2.933 0 40 JFAB O=C1O[C@H](O[C@H]2OC(=O)C(Br)=C2Br)C(Br)=C1Br 8427105 UNPRUIATZDFQIL-HTQZYQBOSA-N 497.715 2.772 0 40 JFAB CSCC[C@@H](NC(=O)c1cc(C)cc(C)c1)C(=O)N1CCC2(CC1)NCCc1nc[nH]c12 8996668 PNNHTUWSDYOKAG-HXUWFJFHSA-N 455.628 2.542 0 40 JFAB O=C(NCCc1c[nH]c2ccc(Cl)cc12)C(=O)Nc1ccccc1C(=O)N1CCOCC1 9304912 MFXMKIZMMXAUHL-UHFFFAOYSA-N 454.914 2.591 0 40 JFAB C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1 9532654 LCYFNTZIHBAKRC-HNNXBMFYSA-N 464.551 2.737 0 40 JFAB C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CCCN3C(=O)NC4(CCCC4)C3=O)cc2)C1 9579281 JFSHITMJLZNMLQ-KRWDZBQOSA-N 476.599 2.691 0 40 JFAB C[C@H](Sc1nnnn1C1CC1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 10026931 PCSOINOWQXQSDR-LBPRGKRZSA-N 471.008 2.955 0 40 JFAB CCN1CCN(c2ccc(C(=O)OC)cc2NC(=O)c2cc(OC)c(OC)c(OC)c2)CC1 10059892 HHYOGDNMEHFFPZ-UHFFFAOYSA-N 457.527 2.893 0 40 JFAB COc1cccc(N(CC(=O)NCc2cccnc2)S(=O)(=O)c2cc(C)ccc2OC)c1 10299967 JCKQGJZKONWIGJ-UHFFFAOYSA-N 455.536 2.919 0 40 JFAB O=C(COC(=O)CNC(=O)c1ccc(C(F)(F)F)cc1)Nc1ccccc1N1CCCC1=O 10582848 PWNDPAXGLCQIQU-UHFFFAOYSA-N 463.412 2.744 0 40 JFAB COc1ccc(CCNC(=O)COc2ccc3c(c2)OC2(CCN(C(C)=O)CC2)CC3=O)cc1 12296888 HDDQHSNEABRXBJ-UHFFFAOYSA-N 466.534 2.779 0 40 JFAB biogenic CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 12530210 ZAJPYVAUTABYRM-GOSISDBHSA-N 478.592 2.696 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H](C)OC(=O)CCC(=O)c1cccs1 12540704 UAXSGKVUYGZBCS-CQSZACIVSA-N 452.554 2.840 0 40 JFAB Cc1ccc(-c2nnn(CC(=O)N(C[C@@H]3CCCO3)[C@@H](C(=O)NC(C)(C)C)c3ccc(C)o3)n2)o1 12716287 NSLWGBOVONDCQP-LAUBAEHRSA-N 484.557 2.807 0 40 JFAB CN1CCCN(C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c2nc3ccccc3nc21 12825297 PEAQZRUDGWQTAI-UHFFFAOYSA-N 451.552 2.901 0 40 JFAB CCOc1ccc(NC(=O)CN(C)C(=O)c2cccc(N3C(=O)CCC3=O)c2)cc1OCC 12911389 OKENXBCORHYAAF-UHFFFAOYSA-N 453.495 2.848 0 40 JFAB CCOC(=O)C1=C(COC(=O)c2cc(-c3ccccc3)c(N3CCOCC3)s2)NC(=O)NC1 12999797 KKMQFTYKDKOJKB-UHFFFAOYSA-N 471.535 2.539 0 40 JFAB Cc1c(NC(=O)CSc2ccccc2C(=O)OCC(=O)NC(C)C)c(=O)n(-c2ccccc2)n1C 13030319 CXCCHYVPNAULPK-UHFFFAOYSA-N 496.589 2.897 0 40 JFAB C[C@H](C(=O)N1CCc2ccccc21)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 13117960 UXZQNBJNSQZWKA-MRXNPFEDSA-N 467.513 2.990 0 40 JFAB O=C(NCC1(N2CCOCC2)CCCCC1)c1ccc(S(=O)(=O)NCc2ccco2)cc1 13130095 ACTBXWMGFAPAJY-UHFFFAOYSA-N 461.584 2.523 0 40 JFAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1 14245252 AVXJADQQALUISX-NRFANRHFSA-N 457.527 2.623 0 40 JFAB O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(c2ncnc3c2nnn3-c2ccccc2)CC1 15884106 FLKMBMZSZCJWBJ-UHFFFAOYSA-N 489.483 2.740 0 40 JFAB CCOc1ccc(C(=O)N2CCN(c3nc(CC)nc4c(C)nn(C)c34)CC2)cc1OCC 28557591 IYMZWFQOJLRWBR-UHFFFAOYSA-N 452.559 2.994 0 40 JFAB Cc1cc(C(=O)CCC(=O)NCc2ccccc2S(=O)(=O)N2CCOCC2)c(C)s1 30992450 QAUCTDHCLIAIIZ-UHFFFAOYSA-N 450.582 2.665 0 40 JFAB CN(C)C(=O)CCN1CCN([C@H](C(=O)O)c2c[nH]c3ccc(OCc4ccccc4)cc23)CC1 32093885 TWFNJZLVJGSKPD-VWLOTQADSA-N 464.566 2.969 0 40 JFAB COc1cc(OC)c(C2=CCN(CCC(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)CC2)c(OC)c1 32870939 FQFQOHGNWCFDFL-UHFFFAOYSA-N 452.511 3.000 0 40 JFAB Cc1cc(C(=O)[C@@H](C)OC(=O)[C@H](C)NC2=NS(=O)(=O)c3ccccc32)c(C)n1Cc1ccco1 39569400 MBQHUUXZYADKBZ-DOTOQJQBSA-N 483.546 2.988 0 40 JFAB Cc1ccc(C)c(-c2cc3c(=O)n(CC(=O)N4CCN(c5ccc(F)cc5)CC4)ncn3n2)c1 51317081 JSTXWBYNEKGKSN-UHFFFAOYSA-N 460.513 2.663 0 40 JFAB CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)N3CCC(O)CC3)cc2c1 57594857 VUPAVWFAOQCXMI-HSZRJFAPSA-N 460.538 2.508 0 40 JFAB COc1ccc([C@H](C)NC(=O)Cn2c(-c3ccc(F)cc3)nc(C)c(CCO)c2=O)cc1OC 67321134 ZXBCBCARWVUFHF-HNNXBMFYSA-N 469.513 2.787 0 40 JFAB CCOC(=O)C1=C(CN2CCC(NC(=O)OC(C)(C)C)CC2)NC(=O)N[C@H]1c1cccc(OC)c1 67689603 AKPMDUBBHFDIAJ-NRFANRHFSA-N 488.585 2.855 0 40 JFAB CC(=O)c1ccc(N2CCN(CC(=O)N[C@@H](C)[C@@H](c3ccccc3)N3CCOCC3)CC2)c(F)c1 95961256 XDCWOTWNDHKSOI-DCFHFQCYSA-N 482.600 2.729 0 40 JFAB COc1cccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)c3)CC2=O)c1 100398822 DRWCAAVPLFQKNF-VRAFFPSXSA-N 472.497 2.965 0 40 JFAB CCOC(=O)c1s/c(=N\C(=O)c2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)n(C)c1C 100861047 XXWSGHVCATXGKX-MOHKDSSBSA-N 465.597 2.733 0 40 JFAB C1=C[C@@H]2NC(SCC3=CN4C=CC=C[C@@H]4N3)=C(SCC3=CN4C=CC=C[C@@H]4N3)N[C@H]2C=C1 103022194 WWJKOVUBQNVWGY-FNAHDJPLSA-N 462.648 2.948 0 40 JFAB COc1ccc(OC)c2c1CN(c1ccnc(N3Cc4c(OC)ccc(OC)c4[C@@H](O)C3)n1)C[C@@H]2O 195536865 GGXYHYVKUYVEOU-ROUUACIJSA-N 494.548 2.618 0 40 JFAB CCOC(=O)Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2C)cc1 222773734 UPIOTQPTHGFYBP-UHFFFAOYSA-N 460.552 2.903 0 40 JFAB COc1ccc(CN(C(=O)Cc2ccc(OC)c(OC)c2)[C@@H](C)C(=O)NC[C@@H]2CCCO2)cc1 222960720 ZYWMHDADOVCULQ-AVRDEDQJSA-N 470.566 2.967 0 40 JFAB COc1ccc(-c2nnc(NC(=O)CN(c3ccccc3F)S(=O)(=O)N(C)C)s2)cc1 222998415 HGIWPMNUTTWEKX-UHFFFAOYSA-N 465.532 2.604 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 223433448 DZBRHVPNUPQMRY-FQEVSTJZSA-N 496.029 2.976 0 40 JFAB COC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cc(C)n(CCCN2CCOCC2)c1C 223684637 HIZKQVLLSVWWGK-RPWUZVMVSA-N 485.654 2.758 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 223741726 OOCAVTSESVICSP-MRXNPFEDSA-N 482.002 2.668 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 224025656 JHPLDVDLMHDKBF-LJQANCHMSA-N 475.611 2.631 0 40 JFAB Cc1ccc(C)c(N([C@@H](C)C(=O)NCc2ccc(CN3CCOCC3)cc2)S(C)(=O)=O)c1 224560619 HKQUTUBNDHTWNG-FQEVSTJZSA-N 459.612 2.607 0 40 JFAB CCOc1ccc(N(CCCC(=O)NCc2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1 224703143 IQBMGGJXOLCLEX-UHFFFAOYSA-N 450.557 2.965 0 40 JFAB CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 225388857 CGGUTYKIOMQNMR-AWEZNQCLSA-N 472.394 2.923 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1ccc2c(c1)CCCC2 225560432 JNVYMTAZJOIULE-UHFFFAOYSA-N 460.552 2.612 0 40 JFAB COC(=O)[C@@H]1[C@]2(C)N=c3s/c(=C\c4ccc(Cl)cc4Cl)c(=O)n3[C@@H]3c4ccccc4O[C@]312 226120578 VLQVIQLGKYBJKS-BUQIJQJPSA-N 487.364 2.961 0 40 JFAB O=C(C[C@]1(COc2ccccc2)CCCN(S(=O)(=O)Cc2ccccc2)C1)N1CCOCC1 257237897 HISUVTHOKTZVPF-RUZDIDTESA-N 472.607 2.927 0 40 JFAB CN1CCN(C(=O)CC2(COc3cccc(Cl)c3)CCN(C(=O)C3CCOCC3)CC2)CC1 257302247 SCCMIIVMNJXQEC-UHFFFAOYSA-N 478.033 2.918 0 40 JFAB COc1ccc(C)cc1N(CC(=O)N(Cc1ccccc1F)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O 260907893 XGJYCOWTSITOBW-GOSISDBHSA-N 493.601 2.851 0 40 JFAB CCOc1ccc(N(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)S(C)(=O)=O)cc1 409143440 MEFOALSBKCZPHN-UHFFFAOYSA-N 451.976 2.854 0 40 JFAB COc1ccc(CCNS(=O)(=O)c2ccc(OCC(=O)NCc3ccccc3)cc2)cc1OC 409204869 CVCANMSCWJDHNE-UHFFFAOYSA-N 484.574 2.920 0 40 JFAB O=C1CCCN1CCCOc1cccc(CN2CCOC[C@@](O)(COc3cccc(F)c3)C2)c1 585273812 UUBXUQUWKVEJMD-AREMUKBSSA-N 472.557 2.859 0 40 JFAB O[C@]1(COc2cccc(Cl)c2)COCCN(Cc2ccc(OCCN3CCOCC3)cc2)C1 585274473 YIHRVSNFGFGUEC-VWLOTQADSA-N 477.001 2.693 0 40 JFAB NC(=O)C[C@@]1(COc2ccc(Cl)cc2)CN(C(=O)CCOc2cccc(F)c2)CCO1 585287146 UWPSNWZXBQOMLG-QFIPXVFZSA-N 450.894 2.800 0 40 JFAB CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cccc(Cl)c1 667405 SMIKTRRBDVNTSP-UHFFFAOYSA-N 471.988 2.529 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@@H]1c1ccc(F)cc1 944728 KEOJLFCWLWFIHO-CNSVBDKNSA-N 452.507 2.946 0 40 JFAB O=C(COc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2 2151111 YNUZUXSMJADIBV-FIXSFTCYSA-N 471.557 2.601 0 40 JFAB biogenic CC[C@H](C)NC(=O)CSC1=Nc2ccccc2C2=N[C@@H](CCC(=O)NCc3ccco3)C(=O)N12 2967588 ZIWHSZFUPVEOOO-KXBFYZLASA-N 481.578 2.983 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 3310053 ZXGRGLZLDBYSNO-UHFFFAOYSA-N 455.502 2.983 0 40 JFAB COC(=O)c1c(NC(=O)CN(c2ccc(OC)c(OC)c2)S(C)(=O)=O)sc2c1CCCC2 3315007 AITHJWRYJNQCIX-UHFFFAOYSA-N 482.580 2.835 0 40 JFAB Cc1cc(C(=O)Cn2nnc3ccccc3c2=O)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O 3579177 XPBAXHBOOFJOPU-UHFFFAOYSA-N 468.517 2.880 0 40 JFAB Cc1cccc(-n2c(SCc3cccc(S(=O)(=O)N(C)C)c3)nnc2N2CCOCC2)c1 8725805 KKSOMOLTXMYRTL-UHFFFAOYSA-N 473.624 2.955 0 40 JFAB COc1cc(C(=O)OCC(=O)N2C[C@@H](C)O[C@H](C)C2)ccc1OCC(=O)Nc1ccc(F)cc1 8824241 LAHUPHOZXAITSN-HZPDHXFCSA-N 474.485 2.644 0 40 JFAB O=C(NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)c1cccc(N2CCCC2=O)c1 8896308 XUTOZWKUTCMXBM-UHFFFAOYSA-N 454.486 2.954 0 40 JFAB O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccccn1)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 9060724 JIJVRYXRFOYUQH-GMAHTHKFSA-N 492.601 2.849 0 40 JFAB COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2C2CCCC2)cc1S(N)(=O)=O 9127678 LKWPUOVQZFWIDH-UHFFFAOYSA-N 488.591 2.898 0 40 JFAB CCOC(=O)C1=C(N)Oc2cc(C)n(CC)c(=O)c2[C@@]12C(=O)N(CC(C)C)c1ccccc12 9189963 ZTTQRVQRHSGJHU-RUZDIDTESA-N 451.523 2.591 0 40 JFAB O=C(COC(=O)C[C@@H]1Sc2ccccc2NC1=O)NC(=O)NC12CC3CC(CC(C3)C1)C2 9613020 NUPHZRBRSQPLGM-KGASDJBWSA-N 457.552 2.827 0 40 JFAB O=C(OCCN1C(=O)c2ccccc2C1=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F 9883858 NAPMXYCZODBITD-NRFANRHFSA-N 496.516 2.555 0 40 JFAB C[C@H]1CCCC[C@H]1NC(=O)[C@@H](C)OC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 11244653 MFNGCEZEFBZCAE-RZQQEMMASA-N 454.564 2.853 0 40 JFAB O=C(CCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)NC1CCCCC1 12390900 VIIDWJITZKOKSH-MRXNPFEDSA-N 456.008 2.696 0 40 JFAB COC(=O)c1c(NC(=O)CSc2nnnn2-c2ccc(OC)c(OC)c2)sc(C(C)=O)c1C 12468503 AHOIBFUDAXWSCC-UHFFFAOYSA-N 491.551 2.769 0 40 JFAB CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C[C@H](O)COc3cccc4ccccc34)CC2)cc1 12553017 UJTKQPNZBDNLFZ-QFIPXVFZSA-N 498.601 2.763 0 40 JFAB CC(=O)Nc1ccc(C(=O)COC(=O)[C@@H](C)N2C(=O)C(=O)c3cc(Br)ccc32)cc1 13942944 PFXIPXOEXVBHBN-LLVKDONJSA-N 473.279 2.751 0 40 JFAB Cn1c(=O)n(C)c2cc(NC(=O)C3CCN(S(=O)(=O)Cc4cccc(Cl)c4)CC3)ccc21 19868271 UVUHJUUWVURWAR-UHFFFAOYSA-N 476.986 2.711 0 40 JFAB CC[C@H](C)[C@H](NC(=O)c1ccccc1)C(=O)NCc1ccc(CS(=O)(=O)NC(C)C)cc1 22068476 YEBNEINDFDLAMX-AVRDEDQJSA-N 459.612 2.975 0 40 JFAB CC(C)Oc1ccc(N(CC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)cc1 22427717 DZCXJQJXHBKYLP-INIZCTEOSA-N 468.597 2.521 0 40 JFAB Cc1ccc(N2C(=O)C[C@H](N3CCN([C@H]4CC(=O)N(c5ccc(C)c(C)c5)C4=O)CC3)C2=O)cc1C 22789102 MJAWQDVBXKZWNG-ZEQRLZLVSA-N 488.588 2.502 0 40 JFAB CC(C)(C)NC(=O)CN1CCN(Cc2nc(-c3ccc(N4CCCC4=O)cc3)cs2)CC1 22805322 IYXZRXSSYHQHLC-UHFFFAOYSA-N 455.628 2.969 0 40 JFAB COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)NC2(c3noc(C)n3)CCCCC2)CC1 23507975 RRECDIREOQWVNU-UHFFFAOYSA-N 490.582 2.541 0 40 JFAB Cc1ccccc1-c1noc(CN2CCN(CN3C(=O)N[C@@]4(CCCC[C@@H]4C)C3=O)CC2)n1 31784148 GEMRLHHIADMWAR-MHECFPHRSA-N 452.559 2.621 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(CCC(=O)NC[C@H](C)N2CCN(c3ccccc3)CC2)cc1 32724999 IMPZWGPIQRWQAG-QFIPXVFZSA-N 486.682 2.977 0 40 JFAB CN1CCN(C(=O)C2CCN(CC(=O)N3CCc4sccc4[C@@H]3c3cccs3)CC2)CC1 32928698 WSCCAEIVYRCARA-HSZRJFAPSA-N 472.680 2.770 0 40 JFAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)c(O[C@H](C)C(=O)O)c([N+](=O)[O-])c3)C2=O)o1 35104113 DDLLAZJOSVRKSB-JHFYRWCBSA-N 493.812 2.573 0 40 JFAB Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)c(Br)c1 35535743 WYRBFKIZIMNUNR-UHFFFAOYSA-N 482.400 2.711 0 40 JFAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CC(=O)N1CCN(c3ncccn3)CC1)CC2 36451049 GUYPGGWWWZMIAC-AREMUKBSSA-N 473.577 2.790 0 40 JFAB COCc1nnc(NC(=O)[C@H]2c3ccccc3C(=O)N(C)[C@@H]2c2ccc3c(c2)OCO3)s1 40287355 ZGWLMPUYRRKKGV-RBUKOAKNSA-N 452.492 2.962 0 40 JFAB O=C(N[C@@H]1CS(=O)(=O)C[C@@H]1N1CCCC1)c1ccc(COc2ccc(Br)cc2)o1 62606683 IGSRFMWFODJDPR-MSOLQXFVSA-N 483.384 2.612 0 40 JFAB CCOC(=O)C1=C(CN2CCN(C3CCCCC3)CC2)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1 67285894 LGKVVQYQNBSDBC-XMMPIXPASA-N 486.613 2.825 0 40 JFAB CN(C(=O)c1cn(C)nc1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1)C1CCCCC1 67337495 MXVGMMJPKDBOGC-UHFFFAOYSA-N 480.034 2.989 0 40 JFAB COC(=O)c1ccc(NC(=O)CN2C(=O)C[C@](C)(c3ccc(Br)cc3)C2=O)cc1 72313424 RNLNNNSCLMYJBQ-OAQYLSRUSA-N 459.296 2.891 0 40 JFAB COc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@H]3CCCN3[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O 101342846 NPAYUIISMDEQGJ-JYISGYRJSA-N 455.873 2.919 0 40 JFAB CC(=O)Nc1ccc(N2C[C@@]34C=C[C@H](O3)[C@H](C(=O)NCCc3c[nH]c5ccccc35)[C@@H]4C2=O)cc1 108235213 KSIUKGHMZRYBIB-QRXMYIDTSA-N 470.529 2.772 0 40 JFAB O=C(NCCSc1nc(-c2ccccc2)n[nH]1)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 222538988 WCHKGHCMGCSZSI-SFHVURJKSA-N 471.608 2.781 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 223210694 MTBQYLKXZVOVLR-LJQANCHMSA-N 469.966 2.799 0 40 JFAB O=C(N[C@@H]1C[C@@H](Oc2cccc(F)c2)[C@H](O)[C@H]1N1CCc2ccccc2C1)C1CCOCC1 257258596 KUSDEDAFONMSFF-NGSHPTGOSA-N 454.542 2.676 0 40 JFAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C 260880346 IGNGMRRLDSAMIY-OALUTQOASA-N 492.617 2.771 0 40 JFAB COC(=O)c1cc(NC(=O)[C@H](C)N(c2cc(C)cc(C)c2)S(C)(=O)=O)cc(C(=O)OC)c1 408629630 FKGKTRKSVGIEPK-HNNXBMFYSA-N 462.524 2.670 0 40 JFAB COc1ccc(OC)c(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3cc(Cl)ccc3OC)C2)c1 408648572 ZIHFQLYTVRXPCT-CYBMUJFWSA-N 462.886 2.901 0 40 JFAB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C/c3ccc(OC(C)=O)cc3)c2=O)=N1 409042247 WYQQFCDHPUTZSU-FGGAIWKESA-N 462.527 2.724 0 40 JFAB COC(=O)c1c(NC(=O)CN(c2ccc(OC)cc2)S(C)(=O)=O)sc2c1CCCC2 409119509 SRRSNZSIWYBPOJ-UHFFFAOYSA-N 452.554 2.827 0 40 JFAB O=C(COC(=O)Cn1[nH]c(=O)c2ccccc2c1=O)Nc1ccc(Cl)c(C(F)(F)F)c1 2653362 GUTZLHYFGKPCKZ-UHFFFAOYSA-N 455.776 2.544 0 40 JFAB COc1ccc(C(=O)OCC(=O)c2c(C)cc(C)cc2C)cc1S(=O)(=O)N1CCOCC1 3320673 NBRMWAAZXSRQKP-UHFFFAOYSA-N 461.536 2.681 0 40 JFAB Cc1ccc2nsnc2c1S(=O)(=O)N(CCCO)Cc1cc2cccc(C)c2[nH]c1=O 6443397 QCLZUALRHBOQMU-UHFFFAOYSA-N 458.565 2.723 0 40 JFAB CCOC(=O)C1=C(COC(=O)CCCN2C(=O)c3ccccc3C2=O)NC(=O)N[C@H]1c1cccs1 9128079 UGCXTKURFZRANH-FQEVSTJZSA-N 497.529 2.539 0 40 JFAB O=C(CSc1nc2sc3c(c2c(=O)n1C[C@@H]1CCCO1)CCCC3)NC[C@H]1CCCO1 9218575 SPHNCJWLGPWIOH-CABCVRRESA-N 463.625 2.903 0 40 JFAB Cc1cc(=O)oc2cc(OCC(=O)N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)c(Cl)cc12 9410097 UELNDPRFZABAHT-JOCHJYFZSA-N 498.919 2.644 0 40 JFAB CS(=O)(=O)N1CCCc2cc(C(=O)N3CCC(C(=O)Nc4ccc5c(c4)OCO5)CC3)ccc21 9428810 MRLLMTXYEGTASL-UHFFFAOYSA-N 485.562 2.618 0 40 JFAB CC1CCN(S(=O)(=O)c2ccc(C(=O)OCCN3C(=O)c4ccccc4C3=O)cc2)CC1 9545218 CIHHMRKYDSRLTJ-UHFFFAOYSA-N 456.520 2.560 0 40 JFAB C[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)c1ccc(-n2ccnc2)cc1 9711903 ORCCYYCUNSETRK-MRXNPFEDSA-N 458.515 2.523 0 40 JFAB COc1ccc(Cl)cc1N1C[C@H](C(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)CC1=O 10967430 DOLXCIBNBFJCBF-DZGCQCFKSA-N 450.944 2.982 0 40 JFAB C[C@@]1(c2cc(F)ccc2F)NC(=O)N(CC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)C1=O 11009887 MCZQITMVXIYJBQ-DEOSSOPVSA-N 470.476 2.609 0 40 JFAB Cc1cc(=O)c(C(=O)N2CCC(NS(=O)(=O)c3ccccc3)CC2)nn1-c1ccc(Cl)cc1 11164356 NZBDVSPBYYOPBG-UHFFFAOYSA-N 486.981 2.777 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)C[C@H]2OC(=O)c3ccccc32)c1 12521646 GMWMPVXHIDXVNF-JOCHJYFZSA-N 487.578 2.794 0 40 JFAB CCCN(CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)Cc1nnc(-c2ccco2)o1 12567407 LUTDLAAOTBEEGF-UHFFFAOYSA-N 473.555 2.965 0 40 JFAB CCn1c(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)nnc1C1CC1 12630640 VECIZRRFKRHBMZ-ZDUSSCGKSA-N 473.584 2.886 0 40 JFAB CSCC[C@@H](C(=O)NCC1(N2CCOCC2)CCCCC1)N1C(=O)c2ccccc2C1=O 12844732 CSNQRORZZPTFOJ-FQEVSTJZSA-N 459.612 2.556 0 40 JFAB CN1CCCN(C(=O)[C@@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)c2nc3ccccc3nc21 12852101 ZEUOGJRFNCGXLJ-QGZVFWFLSA-N 490.589 2.664 0 40 JFAB COc1cc(NC(=O)[C@H](C)N2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)cc(OC)c1 13039151 VTQKBBHPHBUPPX-SFHVURJKSA-N 461.584 2.654 0 40 JFAB CC[C@@H](C(=O)Nc1cc(C(=O)OC)ccc1C(=O)OC)N(c1ccc(F)cc1)S(C)(=O)=O 13715752 FHUMOBZOIDVXMW-SFHVURJKSA-N 466.487 2.582 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(I)cc1 14153804 QCWAATYZLIFZAB-UHFFFAOYSA-N 472.304 2.564 0 40 JFAB CC1CCC2(CC1)NC(=O)N(NC(=O)CNC(=O)c1ccc(Oc3ccccc3)cc1)C2=O 14180220 PAAZQTODNHSPMD-UHFFFAOYSA-N 450.495 2.741 0 40 JFAB O=C(O)/C=C/c1ccc(S(=O)(=O)N2C[C@@H](C(=O)N3CCCCC3)Oc3ccccc32)cc1 14199043 XVKXKOYLKPULNW-BGVYSJOJSA-N 456.520 2.753 0 40 JFAB CC(C)CCNC(=O)COC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 15219521 WGQARYMGJQRMIU-UHFFFAOYSA-N 462.524 2.578 0 40 JFAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCOC(C)C)cc1OC 20005622 DISYRWOWPULAST-FQEVSTJZSA-N 464.584 2.525 0 40 JFAB CCOC(=O)c1sc(-c2ccc(OC)c(OC)c2)cc1NC(=O)[C@@H]1CCS(=O)(=O)C1 21600929 IROQHQZMPAJGKR-CYBMUJFWSA-N 453.538 2.982 0 40 JFAB C[C@H](OC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1)C(=O)N(C)Cc1cccc(F)c1 22047608 KKEXQCIVWRXRPA-INIZCTEOSA-N 480.533 2.956 0 40 JFAB CC(C)(C)OC(=O)N1CCN(C(=O)c2cccc(S(=O)(=O)NCc3cccs3)c2)CC1 23458464 AMLGPXMXWUBRAZ-UHFFFAOYSA-N 465.597 2.920 0 40 JFAB CCCCN1C(=O)c2ccc(C(=O)NN3C(=O)N[C@@](C)(CCc4ccccc4)C3=O)cc2C1=O 23752239 ZCQUGGINXPSVTB-VWLOTQADSA-N 462.506 2.671 0 40 JFAB COCCNS(=O)(=O)c1ccc(C(=O)OCc2cc(Cl)c3c(c2)OCCCO3)cc1 32868732 PKBPQCUKHIVURT-UHFFFAOYSA-N 455.916 2.783 0 40 JFAB C[C@@H](C(=O)NC1CC1)N1CCN(Cc2nc3scc(-c4ccc(F)cc4)c3c(=O)[nH]2)CC1 32869526 DKQYBEJNANGPLZ-AWEZNQCLSA-N 455.559 2.575 0 40 JFAB CC[C@H](C)N1C(=O)[C@@H]2[C@@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O 35375426 XZIVEQWPLWUYGI-BMCOSUIVSA-N 453.926 2.807 0 40 JFAB CCCCCn1c(=O)c2sccc2n2c(CCC(=O)N3CCN(C(=O)OCC)CC3)nnc12 45895871 ZISCCIVRDURGAA-UHFFFAOYSA-N 474.587 2.529 0 40 JFAB COc1ccc(CNC(=O)C(=O)NC[C@H](c2ccco2)N2CCN(c3ccccc3)CC2)cc1 56945218 YPIVOACWJFOINE-HSZRJFAPSA-N 462.550 2.584 0 40 JFAB COC(=O)c1nc(NC(=O)CN2C(=O)[C@@H]3CCCN3C(=O)c3ccccc32)sc1C(C)C 72326003 HEVYAHLBWWZQCP-HNNXBMFYSA-N 456.524 2.643 0 40 JFAB biogenic COc1ccc(/C=C2/SC(=O)N(CCNC(=O)CN3C[C@@H](C)C[C@H](C)C3)C2=O)cc1OC 96775206 NBCHGDUEROXYHN-KJJXXWTESA-N 461.584 2.834 0 40 JFAB O=C(C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2 100789256 ULEKFLVJSLOFJG-WMZOPIPTSA-N 475.998 2.548 0 40 JFAB CCOC(=O)C[C@]12C(=O)NCCN1[C@@H](c1ccc(Cl)cc1)[C@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]12 101452052 WVCLOWQJSRKPPN-MSZDEVHKSA-N 495.963 2.633 0 40 JFAB C[C@H](NC(=O)CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(F)cc2)CC1)c1ccccc1 101484802 PGXJGSHBNPNMPF-CMKODMSKSA-N 475.586 2.904 0 40 JFAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)O[C@H](C)C(=O)Nc3ccc(C(N)=O)cc3)cc2)C1 103506832 PYZWTSMOEDBCTP-IXDOHACOSA-N 487.578 2.636 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2)cc1 201440009 WXHJDDJMSCNRTG-IBGZPJMESA-N 468.579 2.832 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 223453158 BQGPOWOWBLSULA-FQEVSTJZSA-N 482.002 2.523 0 40 JFAB CCS(=O)(=O)N(CC(=O)NCCOc1cccc2ccccc12)c1ccc2c(c1)OCCO2 223539751 XNGGQGDZULXDBM-UHFFFAOYSA-N 470.547 2.962 0 40 JFAB COc1ccc(N([C@@H](C)C(=O)NCCOc2ccccc2OC)S(C)(=O)=O)cc1Cl 224047490 LNIDESQICWWIQI-AWEZNQCLSA-N 456.948 2.707 0 40 JFAB CC[C@@H](C(=O)NCc1cccc(CN2CCOCC2)c1)N(c1cc(C)ccc1C)S(C)(=O)=O 224746379 YVRQINTXHNVZRJ-QHCPKHFHSA-N 473.639 2.997 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 225027855 AVMHEKNHWZLQFK-INIZCTEOSA-N 497.564 2.683 0 40 JFAB O=C(COc1cccc(/C=c2\sc3nc(-c4ccncc4)nn3c2=O)c1)Nc1ccc(F)cc1 256055684 PPOMPBPTWSARHB-MOSHPQCFSA-N 473.489 2.917 0 40 JFAB COc1cccc2c1OC(C)(C)[C@H]1CC3(CCN(C(=O)CCCN4C(=O)CNC4=O)CC3)CO[C@H]21 257330606 XPBODWXZZSHZOW-PGRDOPGGSA-N 485.581 2.885 0 40 JFAB COc1ccc(CCNC(=O)[C@H]2CN(C)C[C@@H]2c2ccc(CNC3CCNCC3)cc2)cc1 257344516 ZXRFKIPWGYLZJA-FTJBHMTQSA-N 450.627 2.541 0 40 JFAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2C[C@H]2CCCO2)N1CCCN1CCOCC1 260926909 WWNPZXYZNBTLPS-UEVCKROQSA-N 455.628 2.757 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3C)OCO4)c(=O)n2[C@@H]1c1ccccc1 408992149 ZVVJMFYEIGKJGW-ZRELAVNMSA-N 462.527 2.835 0 40 JFAB COc1cc([C@H](CC(=O)NCCc2cn3ccccc3n2)c2oc(C)cc(=O)c2O)ccc1O 524730544 MUCUEDHHKDKEAS-SFHVURJKSA-N 463.490 2.897 0 40 JFAB biogenic O=C(c1cc(C2CC2)on1)N1CCO[C@]2(C1)C(=O)N(Cc1cccnc1)C[C@H]2c1ccccc1 2055785079 AXVZEZVSYOMKGM-LVXARBLLSA-N 458.518 2.984 0 40 JFAB CCn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCC(=O)Nc1ccc(C)cc1 687554 WNTULRYNUREYFB-UHFFFAOYSA-N 453.524 2.996 0 40 JFAB COc1ccc(C(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(F)cc2)cc1 930529 WFTHZFQNIHUMEH-UHFFFAOYSA-N 468.510 2.605 0 40 JFAB O=C(O)c1ccc2c(c1)C(=O)N(CCCCCCCN1C(=O)c3ccc(C(=O)O)cc3C1=O)C2=O 2028923 KZPSPDOOUWPINU-UHFFFAOYSA-N 478.457 2.926 0 40 JFAB Cc1ccc(C)c(C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnc(C)s4)CS[C@H]23)c1 2803195 PDEMRCOYISWIBS-RDTXWAMCSA-N 476.605 2.608 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccncc3)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1 8450454 LTQHTGCBECIVSP-PZHBDVNGSA-N 463.559 2.981 0 40 JFAB Cc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(CCN3CCCCC3)c(=O)n2C)cc1C 9156909 QLSPQHPKKNAUIQ-QGZVFWFLSA-N 450.587 2.787 0 40 JFAB COc1ccccc1N1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)Nc2cc(OC)c(OC)c(OC)c2)[C@@H]3C1=O 9183640 XBRPBPYANVCKKZ-MTPHGBLSSA-N 466.490 2.646 0 40 JFAB COc1ccc(C(=O)NCc2nnc(S[C@@H](C)c3nc4ccccc4c(=O)[nH]3)n2C)cc1 9304211 VAXOBAVNKSNRMB-ZDUSSCGKSA-N 450.524 2.844 0 40 JFAB O=C(Nc1ccc(-n2cnnn2)cc1)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 9367433 OQAFINAMMNLHDU-UHFFFAOYSA-N 492.517 2.877 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2c(C)cc(C)cc2C)cc1 9708505 WNZAPTZAVXLDCG-UHFFFAOYSA-N 494.635 2.822 0 40 JFAB CCOC(=O)Cn1c(=O)c2c(nc3n(-c4cc(C)cc(C)c4)c(-c4ccccc4)cn23)n(C)c1=O 9713255 SREKQRBXXMKAAR-UHFFFAOYSA-N 471.517 2.986 0 40 JFAB CCOc1ccc(OCCOC(=O)c2ccc(OCC(=O)N3CCOCC3)c(OCC)c2)cc1 9721602 FSKWZJHXKFSKAM-UHFFFAOYSA-N 473.522 2.957 0 40 JFAB O=C(NCCCc1ccccc1)C(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1 9743980 ZALRXRSFMDFVHK-NRFANRHFSA-N 475.586 2.624 0 40 JFAB Cc1cccc(C)c1-n1nnnc1SCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 9877735 INAJRXSBZGWUNE-UHFFFAOYSA-N 472.596 2.794 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(CNC(=O)N2CCN(c3ccccc3F)CC2)s1 9942636 OFOHUMLFJTWTEV-UHFFFAOYSA-N 454.593 2.950 0 40 JFAB Cc1ccc(NS(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2C)c(Br)c1 11906383 FYTXNHCHMVNWJU-UHFFFAOYSA-N 473.370 2.933 0 40 JFAB COCCn1c(SCC(=O)N(C)C[C@H]2COc3ccccc3O2)nnc1-c1ccccc1 12352044 CKSJMGPNDLCFJE-SFHVURJKSA-N 454.552 2.982 0 40 JFAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)Nc3ccc(-n4cncn4)nc3)CC2)c(C)c1 12537412 ANEMVQXONSTHIU-UHFFFAOYSA-N 454.556 2.627 0 40 JFAB CCCCN1C(=O)c2ccc(C(=O)N(CCOC)Cc3nc4ccccc4c(=O)[nH]3)cc2C1=O 12899764 CNVDWTCIZXKALL-UHFFFAOYSA-N 462.506 2.608 0 40 JFAB COc1cccc(NC(=O)N2CCC(NC(=O)[C@H](Cc3ccc(F)cc3)NC(C)=O)CC2)c1 13084814 ZTMLRHRDQNNYSA-QFIPXVFZSA-N 456.518 2.694 0 40 JFAB CCS(=O)(=O)N1CCc2cc(C(=O)CN3C(=O)N[C@](C)(c4cc5ccccc5o4)C3=O)ccc21 13127552 VRPSWIYRJRHMGQ-XMMPIXPASA-N 481.530 2.795 0 40 JFAB CC[C@@H](C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)N(c1ccc(C)cc1)S(C)(=O)=O 13713502 BWFVYYJUTGQEAG-NRFANRHFSA-N 473.595 2.613 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N[C@@H](C)c1ccc(-n2ccnc2)cc1 14067666 MBRIYNXYCAKEBV-SFHVURJKSA-N 454.552 2.693 0 40 JFAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(Br)ccc3O)CC2)cc1 14141444 PQIWDWUIZYMVTO-UHFFFAOYSA-N 467.341 2.504 0 40 JFAB O=C(CNC(=O)c1cccc(Br)c1)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1 14157997 QPHWIJDNPFJXCE-UHFFFAOYSA-N 494.411 2.670 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(Cn2nnc3ccccc32)cc1 14246629 VIKOMWGPKRXHNA-UHFFFAOYSA-N 477.546 2.753 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)OCc3nc(-c4ccccc4)no3)c2)C[C@H](C)O1 15182811 AABSGMAMOAWRST-HOTGVXAUSA-N 457.508 2.892 0 40 JFAB CN(Cc1ccccc1N1CCCC1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 15364015 PEIJHUWSYBLHBY-UHFFFAOYSA-N 463.625 2.892 0 40 JFAB Cc1cccc(C(C)C)c1NC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 16522636 DPLMREOMXHZMEL-UHFFFAOYSA-N 473.595 2.835 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)OCc3cccc(OC)c3OC)c2c1 16695593 LIVJFVITVBEZHY-UHFFFAOYSA-N 474.535 2.933 0 40 JFAB CCOC(=O)C1=C(COC(=O)COc2ccc(Br)cc2)NC(=O)N[C@@H]1c1ccco1 18277580 DVYLILGGCPFCKX-GOSISDBHSA-N 479.283 2.835 0 40 JFAB CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Sc2ccc(S(=O)(=O)N3CCN(C)CC3)cn2)c1C 18378149 MKUOQEYKKJHMBL-MRXNPFEDSA-N 464.613 2.529 0 40 JFAB COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)cc1OC 20018970 RXUKLRGZIGLFEJ-UHFFFAOYSA-N 484.574 2.920 0 40 JFAB C[C@@H](NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cccc(Br)c1 20020629 HIFZOYYGLYSAAM-OAHLLOKOSA-N 483.384 2.726 0 40 JFAB O=C(CCn1c(=O)c2ccccc2n(Cc2ccc(F)cc2)c1=O)NCc1ccc2c(c1)OCO2 20152686 RWHOMNZSQVQKIX-UHFFFAOYSA-N 475.476 2.786 0 40 JFAB COc1cc2ncn(CC(=O)N[C@H](C(=O)N[C@@H](C)CCCC(C)C)C(C)C)c(=O)c2cc1OC 20761345 NRHXOVOSJROBKS-SBUREZEXSA-N 474.602 2.886 0 40 JFAB biogenic CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NC[C@H]2CCCO2)cc1Cl 22248078 HRIRDHCTAORUHA-YLJYHZDGSA-N 466.987 2.924 0 40 JFAB COc1ccc(C(=O)N[C@H](CN2CCOCC2)c2ccccc2)cc1S(=O)(=O)NC1CCCC1 23882299 ZEWJOYPBDAUYRC-JOCHJYFZSA-N 487.622 2.719 0 40 JFAB O=C(Nc1ccc(C(=O)N2CCN(c3nnnn3-c3ccccc3)CC2)cc1)c1cccs1 24776021 ZMJGJTOVHVCFCT-UHFFFAOYSA-N 459.535 2.939 0 40 JFAB COc1ccc(NS(=O)(=O)c2ccc(C)c(NS(=O)(=O)c3ncn(C)c3Cl)c2)cc1 26529303 IEPBYHWCLBLNHE-UHFFFAOYSA-N 470.960 2.992 0 40 JFAB CCCCN(C(=O)Cc1c(C)nn(-c2ccccc2)c1C)c1c(N)n(CCC)c(=O)[nH]c1=O 26769839 SLIGEIVQLUIEAM-UHFFFAOYSA-N 452.559 2.707 0 40 JFAB CCN(CC)C(=O)COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3nnnn32)cc1 27564008 BYFXNRUYKUSETD-JOCHJYFZSA-N 461.526 2.848 0 40 JFAB O=C(/C=C/c1ccc(Cl)cc1)O[C@H](CN1CCOCC1)CN1C(=O)c2ccccc2C1=O 28293212 GXWILCIGPXZHLZ-QPGLYAHGSA-N 454.910 2.893 0 40 JFAB O=C(Cn1cnc2ccsc2c1=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 31788513 QXQDNQFSHSMZLI-UHFFFAOYSA-N 457.865 2.874 0 40 JFAB CCn1c(CN2C(=O)N[C@@]3(CCCCc4ccccc43)C2=O)nc2cc(S(=O)(=O)N(C)C)ccc21 32667838 GTSOIKJLMHMZEN-RUZDIDTESA-N 495.605 2.980 0 40 JFAB O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1)NC(=O)OCc1ccccc1 35310666 NCFMLUJQYMAOGO-UHFFFAOYSA-N 486.377 2.753 0 40 JFAB COc1ccc(NC(=O)C2CCN(Cc3ccccc3C)CC2)cc1S(=O)(=O)N1CCOCC1 39755439 KBRISXNGPZGRKT-UHFFFAOYSA-N 487.622 2.875 0 40 JFAB CC[C@@H]1CCCCN1c1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1ccc(NC(C)=O)cc1)CC(=O)N2 40390469 VUUKDJYRWFNEFB-SJORKVTESA-N 452.515 2.562 0 40 JFAB CSCC[C@H](NC(=O)[C@@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)NCc1ccncc1 43732468 RLLABBXJAJIYJF-SFYKDHMMSA-N 484.647 2.984 0 40 JFAB COc1ccccc1CCNC(=O)C(=O)NC[C@H](c1ccco1)N1CCN(c2ccccc2F)CC1 56945770 IFFOBVDHJHRMQR-HSZRJFAPSA-N 494.567 2.766 0 40 JFAB COC(=O)C1=C(CN2CCN(c3ccc(C)cc3)CC2)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1 57414505 UAWYYLKADQIIAG-DEOSSOPVSA-N 480.565 2.615 0 40 JFAB COCCOc1cc(NS(=O)(=O)c2ccc(Cl)nc2Cl)c(C(=O)O)cc1OC 58163476 FKRQECVCNQFZLQ-UHFFFAOYSA-N 451.284 2.921 0 40 JFAB C[C@H]1CN([C@H](C)CNC(=O)Cc2ccc(NS(=O)(=O)c3cccs3)cc2)C[C@@H](C)O1 105722753 DMUVQGACGFQXQK-ZACQAIPSSA-N 451.614 2.705 0 40 JFAB C[C@]1(c2cccc(NC(=O)c3cccc(NC(=O)[C@H]4Cc5ccccc5O4)c3)c2)NC(=O)NC1=O 108137304 KDWHOOCTPHXYKI-QFQXNSOFSA-N 470.485 2.936 0 40 JFAB NC(=O)Cc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc4ccccc4c3)C2)cc1 222554287 ZVNRTACTJOOYTE-HXUWFJFHSA-N 451.548 2.907 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1 222732873 XAPNLEVTQWWUTE-SFHVURJKSA-N 457.596 2.613 0 40 JFAB C[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223123039 UKOHVBXHQFPIHB-NRSPTQNISA-N 453.583 2.702 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 224021510 UIHRCLQIKCBFGN-IBGZPJMESA-N 475.611 2.631 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O 224866084 HEBBWTSVLMOALG-QGZVFWFLSA-N 491.585 2.738 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 224987703 BUSMGSXZDNURDO-IBGZPJMESA-N 475.611 2.713 0 40 JFAB O=C1CCCN1CCOc1ccccc1C(=O)N1CCOC[C@H](Cc2cccc3[nH]ncc23)C1 257200902 AFHLIVQUXHLVNV-LJQANCHMSA-N 462.550 2.895 0 40 JFAB Cc1cc(C(=O)N2CCOC[C@H](Cc3cccc4[nH]ncc34)C2)nc(C2(C)CCN(C)CC2)n1 257280849 OMQWQPIRFRGCQK-LJQANCHMSA-N 462.598 2.976 0 40 JFAB Cc1ccccc1CN(C(=O)CN(c1ccccc1)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C 260860928 BDDQLDCFIZZJJC-HXUWFJFHSA-N 459.612 2.951 0 40 JFAB CN(C)CCn1ccc(-c2nc(C(=O)N3CCN(C(=O)c4ccccc4)CC3)c3ccccn23)c1 306131522 KHPMREWYKZPSTJ-UHFFFAOYSA-N 470.577 2.963 0 40 JFAB COC(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(OC)ccc3OC)C2)cc1 408550192 BAYJLZCSBJYIOO-MRXNPFEDSA-N 462.524 2.530 0 40 JFAB Cc1ccccc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)c(Cl)c2)C1 408650612 BXJGLIGWNNAWPC-AWEZNQCLSA-N 464.305 2.977 0 40 JFAB COC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)c2)cc1 408670207 WWHAGOWRUYFVPI-PMACEKPBSA-N 462.458 2.724 0 40 JFAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)CSc2n[nH]c(Cc3cccs3)n2)CC1 514924839 HZZOCZCVVLOMMM-UHFFFAOYSA-N 484.651 2.949 0 40 JFAB COc1ccc(CN2C(=O)N[C@@H](CC(=O)N3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@H]56)[C@H]43)C2=O)cc1 524731356 UGLFKQGMTPSJCI-XYYTWLRXSA-N 492.620 2.927 0 40 JFAB biogenic Cc1cc(OC[C@]2(CC(=O)N3CCOCC3)CN(C(=O)C[C@H]3CCCCO3)CCO2)ccc1Cl 585286468 PFCTWQBCVADQSX-NLFFAJNJSA-N 495.016 2.833 0 40 JFAB O=S(=O)(c1cnc[nH]1)N1CCC(N2CCC(Oc3ccc(C(F)(F)F)cn3)CC2)CC1 618255949 CCGBRPCDTWOLRS-UHFFFAOYSA-N 459.494 2.520 0 40 JFAB O=C1CN(Cc2ccccc2)Cc2ccc(C(=O)NCCN3CCCC3=O)cc2OCCCCCN1 643573021 NBVXIQPVUJKEHE-UHFFFAOYSA-N 492.620 2.720 0 40 JFAB CC(=O)N1CCCN(C2CCOCC2)CCCN(C(=O)Cn2ccnc2)Cc2ccccc21 643579971 NLOLDZDAWZSGHP-UHFFFAOYSA-N 453.587 2.540 0 40 JFAB COc1ccc2nnc(CCCC(=O)N3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@@H]56)[C@H]43)n2n1 1547138157 SMUJURNZQKMKBE-GBWYYYKWSA-N 450.587 2.877 0 40 JFAB biogenic COc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)NCc3ccco3)cc2c1 880043 OTLUKXFFFVZOAZ-UHFFFAOYSA-N 470.595 2.729 0 40 JFAB COc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCCC3)Cc3ccccc3)n2)cc1OC 903615 WEAIZEDEJQNVDA-UHFFFAOYSA-N 492.580 2.835 0 40 JFAB CN(C(=O)CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1)[C@@H]1CCS(=O)(=O)C1 3374515 RPQKRTVKPBKYCX-GOSISDBHSA-N 460.556 2.811 0 40 JFAB Cc1cc(C(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCO4)C2=O)c(C)n1C[C@@H]1CCCO1 3406289 ZQFQSOXTLTZPQN-BXKMTCNYSA-N 453.495 2.663 0 40 JFAB CC[C@@]1(C)NC(=O)N(CC(=O)c2cc(C)n(-c3c(C)n(C)n(-c4ccccc4)c3=O)c2C)C1=O 8850468 AMXUPPVYIVSDKS-RUZDIDTESA-N 463.538 2.795 0 40 JFAB Cn1c(=O)c2c(SCC(=O)NCc3ccc(F)cc3)nc(-c3ccc(Cl)cc3)nc2n(C)c1=O 8897897 SHTLSFMYLBHPHX-UHFFFAOYSA-N 499.955 2.895 0 40 JFAB COc1ccc(CNC(=O)C2CCN(C(=O)[C@H](C(=O)c3ccccc3)n3ccccc3=O)CC2)cc1 8993771 WXVROCSWNHILTO-VWLOTQADSA-N 487.556 2.836 0 40 JFAB COc1ccc(S(=O)(=O)[C@H](CNS(=O)(=O)c2ccc(OC)c(OC)c2)c2cccnc2)cc1 9006436 ZXFMWTGNOCJIAP-JOCHJYFZSA-N 492.575 2.601 0 40 JFAB Cc1cc(N2CCN(C(=O)CN3C(=O)N[C@]4(C[C@@H](C)CC(C)(C)C4)C3=O)CC2)nc(C(C)C)n1 9498147 IYOYMHDGMKTOPX-GKVSMKOHSA-N 470.618 2.694 0 40 JFAB CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)N2CCOC)cc1 9892240 RVQZYULXVJFDLW-FQEVSTJZSA-N 453.495 2.984 0 40 JFAB O=C(CNc1cc(S(=O)(=O)N2CCCCC2)ccc1Oc1ccccc1)N1CCNC1=O 9944353 TXDUDOMDKORWRL-UHFFFAOYSA-N 458.540 2.617 0 40 JFAB O=C(CSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2o1)N1CCc2ccccc2C1 10027304 XNRXYERZWKCDKA-UHFFFAOYSA-N 473.576 2.526 0 40 JFAB O=C1CCc2cc(C(=O)COC(=O)c3sccc3S(=O)(=O)N3CCCCC3)ccc2N1 10840732 NBXAUWCSRDITCW-UHFFFAOYSA-N 462.549 2.847 0 40 JFAB C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)OCC(=O)Nc1ccccc1SC(F)F)C2=O 12261061 MJROPNKPMFALHG-MPBGBICISA-N 455.483 2.984 0 40 JFAB CC(=O)OC[C@H]1O[C@@H](Sc2ccc(Cl)cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 12364536 FDRTYADXAMZRMR-DEPCRRQNSA-N 474.915 2.515 0 40 JFAB CC(C)(CC(=O)O)CC(=O)N[C@H]1C[C@H]2C(=O)Nc3ccc(-c4ccsc4)cc3C(=O)N2C1 12604331 ZOVHQIZFZZQYOR-YJBOKZPZSA-N 455.536 2.958 0 40 JFAB biogenic,in-vitro COc1ccc(S(=O)(=O)N2CCOCC2)cc1NS(=O)(=O)c1c(C)c(C)cc(C)c1C 12631421 LIULWOFEZPGJLE-UHFFFAOYSA-N 468.597 2.751 0 40 JFAB C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(F)c(S(=O)(=O)N4CCC4)c3)cc2)C1 12855805 XRGJDXGCJCJNSZ-INIZCTEOSA-N 495.598 2.893 0 40 JFAB COc1ccc(C[C@@H](NC(C)=O)C(=O)NC2CCN(C(=O)c3cccc(Cl)c3)CC2)cc1OC 13085460 MUKKEFDZKYHIHA-OAQYLSRUSA-N 487.984 2.825 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2cc(C(=O)OCC(=O)N3C[C@H](C)C[C@@H](C)C3)ccc2Cl)C[C@@H](C)O1 13096126 FRDSKFHYAAAMBD-VQHPVUNQSA-N 487.018 2.799 0 40 JFAB CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1cccnc1)Cc1cc2cc(C)ccc2[nH]c1=O 13495316 QACJUWQYTJEAOD-QFIPXVFZSA-N 475.553 2.935 0 40 JFAB CCOC(=O)CN(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCC1)c1ccc(OCC)cc1 13507166 OXJLJIKWCSAKPM-XMMPIXPASA-N 499.564 2.600 0 40 JFAB COc1cccc(N2CCN(CC(=O)Nc3nnc(-c4ccc(OC)c(OC)c4)s3)CC2)c1 13510139 VQSRDOIEGMTIRF-UHFFFAOYSA-N 469.567 2.992 0 40 JFAB CCOc1ccc(N(CC(=O)N2CCC(C(=O)OC)CC2)S(=O)(=O)c2ccccc2)cc1 13671840 XFQBONNIHTTWIL-UHFFFAOYSA-N 460.552 2.692 0 40 JFAB CCN(CC)S(=O)(=O)c1cc(C(=O)N2C[C@H](C(=O)N(C)C)Oc3ccccc32)ccc1Cl 15201524 FAHTUTXOWOXIJX-LJQANCHMSA-N 479.986 2.867 0 40 JFAB Cc1ccc(S(=O)(=O)Cn2nnnc2[C@@H](C(C)C)N2CCN(Cc3ccccc3)CC2)cc1 19211171 KBPKKAWTALTKQV-HSZRJFAPSA-N 468.627 2.928 0 40 JFAB COc1cc2c(cc1OC)CN(C(=O)CN(c1nccs1)S(=O)(=O)c1ccccc1)CC2 19425111 MOUWBYXHLGCXSM-UHFFFAOYSA-N 473.576 2.941 0 40 JFAB Cc1cc(N2CCCCS2(=O)=O)cc(C)c1S(=O)(=O)N1CCN(Cc2ccccc2)CC1 19821125 XOFHEDYYVGSMSI-UHFFFAOYSA-N 477.652 2.740 0 40 JFAB 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224726179 JKOGUROGWFKOSI-KRWDZBQOSA-N 496.029 2.652 0 40 JFAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NC[C@@H]3COc4ccccc4O3)Oc3ccccc32)cc1 225268907 FZSRWSHUSAOEAF-KOSHJBKYSA-N 496.541 2.608 0 40 JFAB CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 225376995 ITWRPIVVCOOZGV-QFIPXVFZSA-N 493.601 2.934 0 40 JFAB C[C@@H]1Cc2ccccc2N1CCCNC(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O 225782733 WJXUCFZVBQXEOZ-LJQANCHMSA-N 487.622 2.962 0 40 JFAB COc1ccc(NC(=O)COc2ccccc2/C=c2\sc3nc(-c4ccncc4)nn3c2=O)cc1 256055529 JTEPGKWCPRTPHR-STZFKDTASA-N 485.525 2.787 0 40 JFAB C[C@]1(C2CCN(CC(=O)N(CC(=O)O)c3ccccc3)CC2)CN(Cc2ccccc2)C(=O)CO1 257281111 ONQYNMZVXDDVJQ-HHHXNRCGSA-N 479.577 2.634 0 40 JFAB COc1ccc(OC)c(N([C@H](C)C(=O)NCCOc2cc(C)ccc2C)S(C)(=O)=O)c1 260890560 PMCAVBSPFLDGBS-QGZVFWFLSA-N 450.557 2.670 0 40 JFAB O[C@H]1[C@H](OCc2ccccc2)[C@@H](O)[C@H](OCc2ccccc2)[C@@H](O)[C@H]1OCc1ccccc1 394884069 ANCYGABGBWWZKY-TUEUDACVSA-N 450.531 2.839 0 40 JFAB COC(=O)COc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1OC 408552006 RDCSCMFNYFRNNV-OQLLNIDSSA-N 468.915 2.559 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(F)c3)c(=O)n2[C@H]1c1ccccc1OC 408990806 WMEHSEZHQOXWIP-FNGUVFISSA-N 452.507 2.946 0 40 JFAB OC1(CN2CCOC[C@@](O)(COc3ccc(Cl)cc3)C2)CCN(c2cccc(F)c2)CC1 585282622 LTUYSDFERISJFS-XMMPIXPASA-N 464.965 2.953 0 40 JFAB CCN1CCCCN(C(=O)CN2CCN(C)CC2)[C@@H](CC(C)C)COc2ccccc2C1=O 643582757 NCINJQAGZFDEJC-QFIPXVFZSA-N 458.647 2.812 0 40 JFAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCOCC2)C12CN(Cc1ccc(F)cc1)C2 1549167442 OFHKJSZHYCZEKZ-HSZRJFAPSA-N 451.542 2.887 0 40 JFAB COc1cccc(CN(Cc2cccnc2)S(=O)(=O)c2ccc(-n3cnnn3)c(C)c2)c1OC 934205 IZRZDPSEPXNFNB-UHFFFAOYSA-N 480.550 2.774 0 40 JFAB CC[C@@H](C)NC(=O)CSC1=Nc2ccccc2C2=N[C@@H](CCC(=O)NCc3ccco3)C(=O)N12 2967587 ZIWHSZFUPVEOOO-BEFAXECRSA-N 481.578 2.983 0 40 JFAB Cc1cc(C)c(NC(=O)COC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)c(C)c1 3316686 LFWRBJGSDNSCPB-UHFFFAOYSA-N 464.515 2.567 0 40 JFAB Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1 3644898 CFBDKQDCHHFGFX-UHFFFAOYSA-N 485.543 2.579 0 40 JFAB CCOC(=O)c1c(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C(C)C)sc(C)c1C 4103332 VNTXIMDCCPNTDT-UHFFFAOYSA-N 493.611 2.600 0 40 JFAB CCCC[C@H](C(=O)NC(C)(C)C)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(OC)c(OC)c1 6481467 RNRDKDUTHZBSKB-CQSZACIVSA-N 491.614 2.962 0 40 JFAB NS(=O)(=O)c1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccs2)cc1 8724213 HONZUKXMAXSDFA-IBGZPJMESA-N 468.560 2.857 0 40 JFAB COc1cccc([C@@]2(C)NC(=O)N(NC(=O)c3ccc(-n4c(C)nc5ccccc5c4=O)cc3)C2=O)c1 9155068 ZHDRDXWQYVHDAA-HHHXNRCGSA-N 497.511 2.815 0 40 JFAB O=C(CSc1nnc(-c2ccc3c(c2)OCO3)o1)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 9166170 BAVMFQAXHWYFHU-MRXNPFEDSA-N 473.532 2.778 0 40 JFAB CC[C@@H](C)[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(OC)cc2)C1)C(=O)Nc1ccccn1 9302981 QRFDODZXFMMNPP-FGSXEWAUSA-N 488.610 2.661 0 40 JFAB COC(=O)C1=C(N)Oc2cc(C)[nH]c(=O)c2[C@]12C(=O)N(Cc1ccccc1Cl)c1ccccc12 9742773 VNWITODBHYRNNZ-VWLOTQADSA-N 477.904 2.905 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CSc1nnc(C2CC2)n1C 9871444 LWJUKHCPDGGDLK-UHFFFAOYSA-N 479.628 2.997 0 40 JFAB CN1C(=O)C(=C(Nc2ccc(F)cc2)SCC(=O)NCc2ccccc2)C(=O)N(C)C1=O 9973805 SBFJESZSDGRXJU-UHFFFAOYSA-N 456.499 2.549 0 40 JFAB O=C(OCc1nc2ccccc2c(=O)n1Cc1ccco1)c1cccc(S(=O)(=O)NC2CC2)c1 10569550 LFJCEMBWJAHOHM-UHFFFAOYSA-N 479.514 2.836 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC[C@H](c1ccccc1)N1CCCC1 12585959 REJYTEOEEZEJMX-HSZRJFAPSA-N 457.596 2.583 0 40 JFAB COc1cc(C[C@H](NC(C)=O)C(=O)NC2CCN(C(=O)Nc3ccc(C)cc3)CC2)cc(OC)c1 13085502 GZKNZAMDSOYCFT-DEOSSOPVSA-N 482.581 2.872 0 40 JFAB CC[C@H](C)c1ccc(S(=O)(=O)N2CCN(CN3C(=O)N[C@@]4(CCc5ccccc54)C3=O)CC2)cc1 13098086 SXCDTPRKJOPRDW-AFMDSPMNSA-N 496.633 2.857 0 40 JFAB CCOc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCN(c3cccc(Cl)c3)CC2)cc1 13375865 KBQUCKYQUQNIRC-VXKWHMMOSA-N 499.054 2.500 0 40 JFAB COCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)Cn1nnc2ccccc21 13508772 XENDOFVZUJHFQQ-SANMLTNESA-N 487.560 2.973 0 40 JFAB CCOc1ccc(CN(C)C(=O)CNC(=O)CNC(=O)c2ccc(Cl)cc2Cl)cc1 14016287 BJISGVYYJRBUOL-UHFFFAOYSA-N 452.338 2.897 0 40 JFAB Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)c3c[nH]nc3-c3ccc4c(c3)OCCO4)CC2)c(C)c1 14344481 IGOBVGMLLUDIDE-UHFFFAOYSA-N 496.589 2.920 0 40 JFAB CCS(=O)(=O)N(CC(=O)NCCSCc1ccc(C)cc1)c1ccc2c(c1)OCO2 14398132 ANXKPDBOYDROOI-UHFFFAOYSA-N 450.582 2.929 0 40 JFAB C[C@@H]1CS(=O)(=O)N(c2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)c(Cl)c2)C1=O 15858343 ZPRNTIIEYCYRPO-MRXNPFEDSA-N 461.971 2.611 0 40 JFAB C[C@@H]1Sc2ccc(C(=O)N3CCN(S(=O)(=O)c4cccc(Cl)c4)CC3)cc2NC1=O 15933289 GPSQKZNUJKEFBP-ZDUSSCGKSA-N 465.984 2.919 0 40 JFAB Cc1ccccc1-n1c(S[C@@H](C)C(=O)N2CC(=O)Nc3ccccc32)nnc1N1CCOCC1 18518133 NNNBXONYNUZDMI-KRWDZBQOSA-N 478.578 2.878 0 40 JFAB Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4ccccc4)CC3)cc2c1 19220854 NSGROZAMKTUHLH-WIOPSUGQSA-N 485.592 2.914 0 40 JFAB O=C(COc1ccc(Cl)cc1S(=O)(=O)N1CCCC1)NCc1ccc2c(c1)OCO2 19935435 NICODYIBVGSEKM-UHFFFAOYSA-N 452.916 2.548 0 40 JFAB CNC(=O)c1nn(CN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c(=O)c2ccccc12 22912533 CHSPPVMUEPZYLU-UHFFFAOYSA-N 459.472 2.550 0 40 JFAB COc1ccc(OC)c2sc(N(CCN3CCOCC3)C(=O)[C@@H]3COc4ccccc4O3)nc12 22998669 OHPANBRXOIQLFI-FQEVSTJZSA-N 485.562 2.819 0 40 JFAB O=C(c1cc(N2CCOCC2)ccn1)N1CCN(Cc2ccc(Br)s2)CC1 23989578 OXVLLZYYEAJMDE-UHFFFAOYSA-N 451.390 2.700 0 40 JFAB O=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCN(Cc2ccncc2)CC1 24573213 NCWHKYBDTDCWGF-UHFFFAOYSA-N 470.639 2.923 0 40 JFAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)N1C[C@@H](C(=O)N(C)C)Oc2ccccc21 32810437 FBRWTDGLGRWIPB-KRWDZBQOSA-N 476.459 2.575 0 40 JFAB Cc1sc(NS(=O)(=O)c2ccccc2)nc1C(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 36575657 MVNHCHRIRRKGCU-CVEARBPZSA-N 470.576 2.674 0 40 JFAB biogenic C[C@@H](Sc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1)C(=O)N[C@H]1CCCc2ccccc21 37183519 OGIANUOYFQGXRZ-UTKZUKDTSA-N 474.652 2.692 0 40 JFAB Cc1ccccc1C(=O)NCCC(=O)NCCN1C(=O)S/C(=C/c2ccc3c(c2)OCO3)C1=O 39995411 MWEUIPSGDBCENJ-DEDYPNTBSA-N 481.530 2.696 0 40 JFAB CN1CCN(CCCNC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(Cl)c2)CC1 44838834 GNYGSXPFEJWVDR-UHFFFAOYSA-N 450.992 2.508 0 40 JFAB COc1ccc2c(c1OC)C(=O)N1CCc3c(Br)c(OC)c4c(c3[C@H]1[C@H]2O)OCO4 95470469 KXRBFODKEMDLDG-HOTGVXAUSA-N 478.295 2.990 0 40 JFAB O=C(c1nnn2c1CO[C@H](c1ccccc1)C2)N1CCN(C(=O)C2(c3ccccc3)CC2)CC1 97097117 JPZQGGDCXBKAIM-QFIPXVFZSA-N 457.534 2.566 0 40 JFAB CC(C)CCN1C(=O)[C@H]2[C@@H](C(=O)NC3CCCCC3)[C@@]3(C)C=C[C@]2(O3)[C@@H]1C(=O)NC(C)(C)C 100430929 OUEYSXIPPYPTFG-ULDDYYNKSA-N 459.631 2.937 0 40 JFAB Cc1c(Cl)cccc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2)C1 138631943 MCOAYNAYZNZMBE-AWEZNQCLSA-N 464.305 2.977 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O 223653725 UTHUCUQIHYTRDS-IBGZPJMESA-N 475.611 2.713 0 40 JFAB COc1ccc(OC[C@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1 225484849 VKHPKDQUHDMOIW-INIZCTEOSA-N 450.532 2.819 0 40 JFAB CN1CCN(C(=O)C[C@H]2CN(C(=O)c3cncs3)CC[C@@H]2Oc2cccc(Cl)c2)CC1 257285267 PGJCOGNJOIAMBY-LPHOPBHVSA-N 463.003 2.870 0 40 JFAB CCc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1 260767941 VSSJCJCQBYVKRV-HXUWFJFHSA-N 473.639 2.999 0 40 JFAB COc1cc([C@H](CC(=O)N[C@H]2CCc3ccccc3NC2=O)c2oc(C)cc(=O)c2O)ccc1O 524729452 UOOBUAUPRFBGDL-HKUYNNGSSA-N 478.501 2.960 0 40 JFAB biogenic CC(=O)N1CCN(Cc2cccc(OCCn3cc(C)cn3)c2)C[C@@](O)(COc2ccc(F)cc2)C1 585280439 NOGDKMNBDJMYDB-MHZLTWQESA-N 496.583 2.884 0 40 JFAB C[C@@H]1CN(C2CCN(S(=O)(=O)N(C)C)CC2)CCN1c1ncc(C(F)(F)F)cc1Cl 618257519 YXFPRLGLOPMLBN-CYBMUJFWSA-N 469.961 2.535 0 40 JFAB NNc1nc2sc3c(c2c2nnc(SCC(=O)NCCc4ccccc4)n12)CCCC3 2253098 OQJBCGMNIXEAFL-UHFFFAOYSA-N 453.597 2.954 0 40 JFAB Cc1cc(C(=O)COC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)c(C)n1C[C@@H]1CCCO1 2619449 LGVMUYONAUFDHV-SFHVURJKSA-N 482.986 2.984 0 40 JFAB Nc1nc(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)[nH]c(=O)c1NC(=O)c1ccco1 2712530 QUJPWOXQFUFYPB-UHFFFAOYSA-N 469.401 2.827 0 40 JFAB Cc1ccc2c(COC(=O)[C@@H](NS(=O)(=O)c3ccc(Cl)cc3)[C@H](C)O)cc(=O)oc2c1 3313502 XFYSJGGPTXEHFG-RBZFPXEDSA-N 465.911 2.526 0 40 JFAB CCCC[C@H](C)[C@@H]1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@H]([C@H](C)CC)C(=O)O1 3916056 VEELKRGSLCNVAR-GXBUOAPDSA-N 487.641 2.891 0 40 JFAB biogenic COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)c2nc3nc(C)cc(C)n3n2)c1 8670701 YYVXFMGCRHAIDJ-UHFFFAOYSA-N 452.496 2.803 0 40 JFAB COC(=O)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)cc1 9011556 NGVDAZUVMXQNQJ-UHFFFAOYSA-N 462.414 2.658 0 40 JFAB COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1c3ccccc3C=NN1[C@H]2C(=O)Nc1ccccc1 9158446 XJJNJJJWRUFWRO-NAVOZUGXSA-N 494.507 2.991 0 40 JFAB O=C(Cn1cnc2sccc2c1=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 9464245 MFUXGSMRBYMVDW-UHFFFAOYSA-N 466.972 2.925 0 40 JFAB CCOC(=O)[C@@H]1CCCN(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)C1 10640710 IUCQFJVCDNOAQQ-OAQYLSRUSA-N 462.612 2.768 0 40 JFAB Cc1c(OCC(=O)NCC(=O)N2CC[C@@]3(O)CCCC[C@@H]3C2)ccc2c3c(c(=O)oc12)CCCC3 11867058 OWIILKHOFHSHME-CLYVBNDRSA-N 482.577 2.629 0 40 JFAB biogenic O=C(Nc1ccc(Br)cc1)c1ccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)cc1 12029744 NLEHXYHULIJLJI-MRXNPFEDSA-N 458.355 2.662 0 40 JFAB O=C(c1c[nH]c(=S)n1-c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 12555960 DOUFSEUCNPPPAS-UHFFFAOYSA-N 464.519 2.960 0 40 JFAB CC1CCN(S(=O)(=O)c2ccc(NC(=O)CN3C(=O)N[C@](C)(c4ccccc4)C3=O)cc2)CC1 12946250 IYVCCUCRRQQDDA-XMMPIXPASA-N 484.578 2.513 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)COc2cccc(C)c2)c1 13095415 WSHQDSOBQDOLDE-UHFFFAOYSA-N 461.584 2.880 0 40 JFAB CCOc1cc(C(=O)OCC(=O)Nc2ccc(F)cc2Cl)ccc1OCC(=O)N1CCOCC1 13097908 IIGOGHJYZFXVDT-UHFFFAOYSA-N 494.903 2.911 0 40 JFAB O=C(CSc1nc2ccccc2c(=O)n1C[C@H]1CCCO1)NC[C@H]1COc2ccccc2O1 13121394 BMBSTACNCGAWOW-SJORKVTESA-N 467.547 2.624 0 40 JFAB Cc1ccc(-n2ncc3c(=O)n(CC(=O)Nc4sc5c(c4C(N)=O)CC[C@@H](C)C5)cnc32)cc1 13148058 YIPRGYMBYKEAAF-CQSZACIVSA-N 476.562 2.815 0 40 JFAB CC(=O)Nc1ccc(NC(=O)COC(=O)[C@@H](CC(C)C)N2C(=O)c3ccccc3C2=O)cc1 13163754 OCVKIBUKQAPUGY-HXUWFJFHSA-N 451.479 2.838 0 40 JFAB O=C(CCCNC1=NS(=O)(=O)c2ccccc21)OCc1cc(Cl)c2c(c1)OCCO2 13164627 BDBMZSZUNZSLMG-UHFFFAOYSA-N 450.900 2.673 0 40 JFAB COCCNC(=O)[C@@H](c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1cc(C)ccc1C 13509367 BPONNPCCABNGDW-RUZDIDTESA-N 472.549 2.980 0 40 JFAB O=C(/C=C/c1ccc(N2CCCC2=O)cc1)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 14347400 HUZUIACYQDUAFI-BJMVGYQFSA-N 473.526 2.625 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NCC(=O)Nc1ccc(C(=O)N(C)C)cc1 15366283 DWIGOQQYJMISJN-UHFFFAOYSA-N 474.583 2.622 0 40 JFAB O=C(c1ccc2c(=O)n3c(nc2c1)CCCCCC3)N1CCN(S(=O)(=O)c2cccs2)CC1 15712630 PVECDFSQOIZJFD-UHFFFAOYSA-N 486.619 2.721 0 40 JFAB COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)Nc1ccc(I)cc1 16291348 DFPVDCINRATJJB-UHFFFAOYSA-N 474.320 2.867 0 40 JFAB CCOc1ccc(C(=O)NCC(=O)O[C@H](C)C(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OCC 16805886 SOHPXEYUDBNZHZ-MRXNPFEDSA-N 482.533 2.937 0 40 JFAB C[C@@H](c1nc2ccccc2s1)N(C)CC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O 17291420 IMXWMGNDGKGWIQ-HNNXBMFYSA-N 463.563 2.663 0 40 JFAB COc1ccc(-c2nnc(SCC(=O)N3CCN(CCOc4ccccc4)CC3)n2C)cc1 18974793 DAABKZIKJUEQRF-UHFFFAOYSA-N 467.595 2.806 0 40 JFAB CCOc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)C(=S)NCCCN3CCOCC3)cc2c1 19824572 SRQXZRIZOVSSHW-JOCHJYFZSA-N 488.654 2.505 0 40 JFAB COCCCNC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 19868886 HKQHBVBHUOFJCU-MRXNPFEDSA-N 465.597 2.554 0 40 JFAB CC[C@H](C)c1ccc(S(=O)(=O)N2CCN([C@H]3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)cc1 21554814 VLHNWAXCWJENTH-JTSKRJEESA-N 473.570 2.978 0 40 JFAB COc1ccccc1CN(Cc1cccs1)S(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1 23396302 SDTMEGIUJBINLK-UHFFFAOYSA-N 457.533 2.678 0 40 JFAB CCCn1c(C)cc(-c2csc(NC(=O)C3=NN([C@@H]4CCS(=O)(=O)C4)C(=O)CC3)n2)c1C 29276745 CVNNLKBGSMOXHM-OAHLLOKOSA-N 477.612 2.742 0 40 JFAB COc1ccc(S(=O)(=O)Nc2ccc(-c3nnc(SCCN4CCOCC4)o3)cc2)cc1 35315156 ZGPMDAZDNQGQFM-UHFFFAOYSA-N 476.580 2.970 0 40 JFAB COC(=O)c1c(NC(=O)CN2CCN(S(=O)(=O)c3ccccc3)CC2)sc2c1CC[C@H](C)C2 35414280 AEJDIEOPYHWEPH-INIZCTEOSA-N 491.635 2.605 0 40 JFAB aggregator CCOC(=O)C1CCN(c2nc3ccccc3n3c(=O)n(CC(=O)Nc4ccc(C)cc4)nc23)CC1 35425937 FSWXCSZYIGXKJC-UHFFFAOYSA-N 488.548 2.771 0 40 JFAB O=S(=O)(CCNC(=S)Nc1ccc(SC(F)F)cc1)N1CCN(c2ccccn2)CC1 36847243 PHLDATDCRYTKQN-UHFFFAOYSA-N 487.623 2.835 0 40 JFAB O=c1c2cnn(-c3ccc(F)cc3)c2ncn1C[C@H](O)COc1ccc(Br)cc1 40050620 ZRZYDZWNGUCSCH-INIZCTEOSA-N 459.275 2.924 0 40 JFAB CCOC(=O)c1ccc(S(=O)(=O)N2CCC(NC(=O)c3ccncc3)CC2)c(Br)c1 40135459 AZOCRNMQAQYMKE-UHFFFAOYSA-N 496.383 2.604 0 40 JFAB O=C(Cn1ccc2c(Br)cccc21)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 40287080 RZTJWAPTYIHOGF-NRFANRHFSA-N 484.350 2.915 0 40 JFAB CS(=O)(=O)N1C[C@@H](C(=O)Nc2ccccc2C(=O)N2CCCC2)Oc2ccc(Cl)cc21 44786681 CSBBZBUTEUPMMF-IBGZPJMESA-N 463.943 2.742 0 40 JFAB Cc1ccc(NCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)c(Cl)c1 62373743 WSRKOGRXZZYIRO-UHFFFAOYSA-N 479.986 2.755 0 40 JFAB CCOC(=O)N1CCN(C(=O)CSc2nnc(NC(=O)Nc3cccs3)s2)CC1 70635341 VTNUNVRCROSWKQ-UHFFFAOYSA-N 456.575 2.636 0 40 JFAB O=C(NCC1CCN(C(=O)c2cccnc2)CC1)C(=O)Nc1ccc(OC(F)(F)F)cc1 70894537 BCMXAUNHVSQDBU-UHFFFAOYSA-N 450.417 2.587 0 40 JFAB Cc1ccc(NC(=O)CN2N=C(c3nc(-c4ccc5c(c4)OCO5)no3)CCC2=O)c(F)c1 71328439 ALNWIIMBVCZODD-UHFFFAOYSA-N 451.414 2.878 0 40 JFAB C[C@@H]1CN(Cc2ccccc2CNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)C[C@@H](C)O1 84706375 ZCBGBFVWZBPKDS-IHZIKPMLSA-N 460.644 2.638 0 40 JFAB O=C(CSc1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 89793771 CFLVBKSXLXFTPT-UHFFFAOYSA-N 468.984 2.736 0 40 JFAB COc1ccc(-c2noc(CN3N=N[C@@H]4C(=O)N(c5ccc(C)c(F)c5)C(=O)[C@@H]43)n2)c(OC)c1 101262474 JQWJIKAROOMPPW-RBUKOAKNSA-N 466.429 2.695 0 40 JFAB CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 222924662 ZOQSFPJQVHZKDK-QFIPXVFZSA-N 477.602 2.966 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 222951799 APAQBBOBEHQWBD-GOSISDBHSA-N 463.575 2.762 0 40 JFAB COc1ccc(CCCNC(=O)[C@@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)cc1OC 224727732 RKMJNDUKHXKGCF-MRXNPFEDSA-N 450.557 2.616 0 40 JFAB CCOC(=O)Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cc1 226074480 YEBDRZJCZCKJAP-UHFFFAOYSA-N 490.578 2.849 0 40 JFAB C[C@@]1(C2CCN(CC(=O)N3CC(=O)Nc4ccccc43)CC2)CN(Cc2ccccc2)C(=O)CO1 257247103 IXMGTWQKLDTOOC-MHZLTWQESA-N 476.577 2.501 0 40 JFAB O=C(CCCn1c(C(F)(F)F)nc2ccccc21)N[C@@H]1CCC[C@@H](N2CCOCC2)[C@@H]1O 257302084 SBJXGABCSHUTFC-YVWKXTFCSA-N 454.493 2.566 0 40 JFAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCc2cccnc2)cc1C 408551773 MMUCAXTVWNJUJH-UHFFFAOYSA-N 453.564 2.948 0 40 JFAB COC(=O)c1cc(NC(=O)CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)cc(C(=O)OC)c1 408614030 ZTMDIMDLAIPOIM-UHFFFAOYSA-N 489.333 2.971 0 40 JFAB CCc1ccccc1NC(=O)COc1ccc(N2C[C@@H](C(=O)NC[C@H]3CCCO3)CC2=O)cc1 408615572 QUHHZZZDQMGABS-SIKLNZKXSA-N 465.550 2.915 0 40 JFAB CSc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCCN3CCOCC3)cc2)cc1 408700367 DSGBVGCLRZFVBH-UHFFFAOYSA-N 463.625 2.686 0 40 JFAB O=C(c1ccc(Cl)cc1)N1CC[C@](O)(CNC2CCN(Cc3ccccc3)CC2)[C@@H](O)C1 585290197 OJDSKXGLAUSCLQ-ZCYQVOJMSA-N 458.002 2.532 0 40 JFAB COCC(=O)N1CCCN(C)CCN(C(=O)c2cc(-c3ccc(C)o3)[nH]n2)Cc2ccccc21 643554563 LOPDKFKGWITLCF-UHFFFAOYSA-N 465.554 2.935 0 40 JFAB CC[C@H](C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1cccc2ccccc12 850074 FBMRYHCMQDVSNA-HOCLYGCPSA-N 454.552 2.907 0 40 JFAB COc1cc2cc(CN(Cc3cccnc3)C(=S)NC[C@@H]3CCCO3)c(=O)[nH]c2cc1OC 895280 JWDHDJSGDNTPTI-IBGZPJMESA-N 468.579 2.996 0 40 JFAB CCOC(=O)C1CCN([C@@H](c2cc3ccc(C)c(C)c3[nH]c2=O)c2nnnn2C[C@H]2CCCO2)CC1 909220 APPWBISHLAOUHF-OFNKIYASSA-N 494.596 2.675 0 40 JFAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1cccnc1)Cc1nnnn1C1CCCC1)OCCO3 1373756 BHVDUDMIOQGERD-UHFFFAOYSA-N 473.537 2.998 0 40 JFAB COc1ccc(NC(=O)CN(Cc2ccco2)Cc2ccco2)cc1S(=O)(=O)N1CCOCC1 8981604 QQQHQYISGSCJSN-UHFFFAOYSA-N 489.550 2.543 0 40 JFAB CCSc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)s1 9111842 UHOBXZBSRCLPBO-UHFFFAOYSA-N 483.641 2.524 0 40 JFAB O=C(c1ccccc1)C1CCN(CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)CC1 9112686 JIPGUHUTSQTUOI-UHFFFAOYSA-N 495.645 2.603 0 40 JFAB CC[C@@]1(c2cccc(Cl)c2)NC(=O)N(CC(=O)Nc2sc3c(c2C(N)=O)CCC3)C1=O 9512722 BCRVTFYDNPXFPV-NRFANRHFSA-N 460.943 2.785 0 40 JFAB COc1ccc(CNC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2ccc(F)c(C)c2)cc1 9748342 HJOGVDMOOSHILM-IBGZPJMESA-N 491.585 2.509 0 40 JFAB COc1ccc(C(=O)N2CCN(c3ncnc4c3nnn4-c3ccc(Cl)cc3)CC2)c(OC)c1 9849608 KLUVOMADWAEPDD-UHFFFAOYSA-N 479.928 2.844 0 40 JFAB CC(C)Cn1c(N)c(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)c(=O)n(C)c1=O 9952890 PDEXALFFXPWCST-UHFFFAOYSA-N 493.593 2.835 0 40 JFAB COCCn1c(SCC(=O)Nc2ccc(OC)cc2OC)nc2c(c1=O)S[C@H](C)C2 11726518 LVWNXHVVSSMUCS-GFCCVEGCSA-N 451.570 2.674 0 40 JFAB O=C(NCCn1ncc2c(=O)n(Cc3ccc(Br)cc3)cnc21)c1ccc2c(c1)OCO2 12071310 MDZFKPRDQYFJEJ-UHFFFAOYSA-N 496.321 2.563 0 40 JFAB C1CC[C@@H]2OCCOCCOCCO[C@@H]3CCCC[C@H]3OCCOCCOCCO[C@H]2C1 12405075 QMLGNDFKJAFKGZ-SWIJEOLNSA-N 460.608 2.755 0 40 JFAB biogenic Cc1[nH]c2ccccc2c1C(=O)COC(=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(Cl)cc1 12532694 XJNXQMQRAIZMCS-KXBFYZLASA-N 476.938 2.680 0 40 JFAB COc1ccccc1NS(=O)(=O)c1ccc(O)c(NC(=O)CCNC(=O)c2ccco2)c1 12548572 YBGOGMDFECHFAN-UHFFFAOYSA-N 459.480 2.553 0 40 JFAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)O[C@@H](C)C(=O)NC3CCCC3)c12 12785609 PBZMZHVHERQKTE-YOEHRIQHSA-N 474.583 2.581 0 40 JFAB CCOc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCOC)CC(=O)N32)cc1OC 12869736 FLRDRNNFJKCFBH-NBGIEHNGSA-N 463.534 2.907 0 40 JFAB biogenic C[C@H](Oc1ccc(Br)cc1)C(=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 12947455 WSVBTZDQIMGIDO-AWEZNQCLSA-N 477.384 2.630 0 40 JFAB CC(C)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1 14845940 VATSQGIXIIYFBW-ZNKOEICNSA-N 493.695 2.938 0 40 JFAB Cc1ccc(NC(=O)CN2C[C@@H](C(=O)N3CCOCC3)Oc3ccccc32)c(Br)c1 15048915 ITMLOLXOISZOCU-FQEVSTJZSA-N 474.355 2.822 0 40 JFAB COc1ccc(CCNCC2=NO[C@@H](Cc3cc(OC)c4c(c3OC)OCO4)C2)cc1OC 15081402 GAAJKEBFGWVDNP-SFHVURJKSA-N 458.511 2.969 0 40 JFAB CN(C)C(=O)[C@H]1CN(C(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)c2ccccc2O1 15201726 GCEYDCSOFRGXRG-HSZRJFAPSA-N 468.513 2.941 0 40 JFAB Cc1cccc(C)c1OCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 15317009 UWMDTYFDDRJTKO-UHFFFAOYSA-N 473.595 2.942 0 40 JFAB COc1ccc(C(=O)COC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)cc1Br 16209383 XMVIIKQOMSNNGX-UHFFFAOYSA-N 462.705 2.798 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc4c(cc3C)OCO4)c(=O)n2[C@@H]1c1ccc(OC)cc1 16682414 AFTJTDQYCCAJIH-YOKWNPFVSA-N 492.553 2.844 0 40 JFAB CCN(C(=O)[C@H](C)Sc1nnc2c(Cl)cc(C(F)(F)F)cn12)[C@@H]1CCS(=O)(=O)C1 16872571 UODBSGONGYLUMP-GXSJLCMTSA-N 470.926 2.918 0 40 JFAB COc1ccc(N2CCn3c(SCC(=O)NCCc4ccc(OC)c(OC)c4)nnc32)cc1 16953974 NFFFEQQXNIJXBL-UHFFFAOYSA-N 469.567 2.907 0 40 JFAB Cc1cc(C)cc(NC(=O)CSc2nnc(Cc3cc(=O)[nH]c(=O)[nH]3)n2-c2ccccc2)c1 17010678 CRSHZZPBUPLIOO-UHFFFAOYSA-N 462.535 2.582 0 40 JFAB CCOc1cc(C(=O)N[C@@H](C)c2ccc(-n3ccnc3)cc2)ccc1OCC(=O)N1CCOCC1 18047694 RAADQHVHAGEIGZ-IBGZPJMESA-N 478.549 3.000 0 40 JFAB Cc1ccc(C(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1NC(=O)c1ccco1 18151544 FZKLOFNPXANACA-UHFFFAOYSA-N 483.546 2.791 0 40 JFAB O=C(NCCN1CCN(C(=O)c2ccc(Cl)cc2)CC1)C(=O)Nc1ccc(Br)cc1 19831537 VPFDKMALGFGEDS-UHFFFAOYSA-N 493.789 2.615 0 40 JFAB O=S(=O)(NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCN(c2ccccn2)CC1)c1ccc(Cl)cc1 20503900 BBRXITMNROUUBD-JAXLGGSGSA-N 490.073 2.546 0 40 JFAB biogenic,in-vitro Cc1nc2ncnn2c(C)c1CCC(=O)Nc1nc(-c2ccc(N(C)S(C)(=O)=O)cc2)cs1 21770966 ZKODMNNQSDKYON-UHFFFAOYSA-N 485.595 2.832 0 40 JFAB O=C1C[C@@H](N2CCN(CCOc3ccccc3)CC2)C(=O)N1c1ccc(Br)cc1 22807770 KXAJUQSGXFJIMB-HXUWFJFHSA-N 458.356 2.778 0 40 JFAB CC(=O)c1ccc(NC(=O)CSc2nc(=O)n(CCCN3CCOCC3)c3c2CCCC3)cc1 22909244 AJOZVEXGMGJLFH-UHFFFAOYSA-N 484.622 2.778 0 40 JFAB CC(=O)c1ccc(S(=O)(=O)NCCC(=O)N2CCN(Cc3nc4ccccc4s3)CC2)cc1 23936435 QHLMCYXZRWDGBE-UHFFFAOYSA-N 486.619 2.512 0 40 JFAB O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1 32768206 HMFNNRFKSRAHIS-UHFFFAOYSA-N 457.537 2.664 0 40 JFAB CC1(C)[C@H](CC(=O)N[C@H](O)C(Cl)(Cl)Cl)C[C@H]1C(=O)N[C@H](O)C(Cl)(Cl)Cl 35181700 OGTLIIHRGUPOEW-DWAQLAQLSA-N 479.015 2.648 0 40 JFAB Cc1cnc2c(S(=O)(=O)N3c4ccccc4CC[C@@H]3C(=O)N3CCN(C)CC3)cccc2c1 36396025 VVBIBPBIYRNMGT-JOCHJYFZSA-N 464.591 2.827 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3ccccc3OC)CC2)NC(=O)N[C@H]1c1ccc(F)cc1 57478278 ZTESROFQWOXVIQ-QHCPKHFHSA-N 468.529 2.828 0 40 JFAB CCOC(=O)N1CCC(NC(=O)c2cn(-c3ccc(-c4nc(C5CC5)no4)cn3)cn2)CC1 71768297 PSCBVTAOJQQGAC-UHFFFAOYSA-N 451.487 2.545 0 40 JFAB CO[C@]1(c2ccc(C)c(Cc3ccc(-c4ccc(F)cc4)s3)c2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 71973762 UKGXVMIGVXOCSH-PRDVQWLOSA-N 474.550 2.726 0 40 JFAB COc1ccc(CN2CCC(NC(=O)CCc3nc(-c4ccncc4)no3)CC2)cc1OC 96117126 QQIHGCVOIJMJAI-UHFFFAOYSA-N 451.527 2.862 0 40 JFAB COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CN1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2 100746141 WNFLHMRCNSIPIT-ZIAGYGMSSA-N 499.365 2.937 0 40 JFAB biogenic Cc1ccc(CN(C(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)[C@@H](C)C(=O)NC(C)(C)C)cc1 222774211 LUHNFEVNIQRXRM-SESVDKBCSA-N 453.583 2.968 0 40 JFAB COC(=O)[C@H]1CN(C(=O)CCc2ccc(S(=O)(=O)NCC(C)C)cc2)c2ccccc2O1 222845799 PPJNZWJNWLWLKR-OAQYLSRUSA-N 460.552 2.521 0 40 JFAB CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 222916347 HSIQZKAFKCYRQG-QHCPKHFHSA-N 489.638 2.836 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 222982211 DHMPDEYONBDRGS-HXUWFJFHSA-N 466.003 2.968 0 40 JFAB CCCC(=O)N(Cc1ccc(OC)cc1)[C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 223270332 WTIPGZOGOYWTPB-RUZDIDTESA-N 467.610 2.884 0 40 JFAB COc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3F)CC2)cc1 224354074 MUIFOQRJEOAQLV-UHFFFAOYSA-N 450.532 2.571 0 40 JFAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 225121413 UNPWXBVKBKNDNH-HSZRJFAPSA-N 488.654 2.941 0 40 JFAB O=C(c1cc2n(n1)CCCO2)N1CCC(N2CCN(c3cc(C(F)(F)F)ccn3)CC2)CC1 252490048 KIAMAXMZBVYGSE-UHFFFAOYSA-N 464.492 2.506 0 40 JFAB CCOC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3cccc(OC)c3)cc2)CC1 408600790 CLKNVFQGERLDQC-UHFFFAOYSA-N 476.551 2.677 0 40 JFAB COc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCOCC2)C2CCCCC2)cc1Cl 408623296 PXVAHRYGHMCCMB-UHFFFAOYSA-N 488.050 2.511 0 40 JFAB Cc1cc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3)C2)c(C)cc1Br 408661484 VYUVHXWRMGZLOV-INIZCTEOSA-N 488.338 2.741 0 40 JFAB CCCCNC(=O)c1ccccc1NC(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC 408705987 SDMJNVGQGRJADI-UHFFFAOYSA-N 475.567 2.783 0 40 JFAB COc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1S(=O)(=O)NCCc1ccccc1 408713788 XCOJLDJGEFDSLU-UHFFFAOYSA-N 468.531 2.875 0 40 JFAB CCOC(=O)C1CCN(C(=O)CCc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)CC1 409250553 RALIIXCDLQAFFZ-UHFFFAOYSA-N 472.607 2.942 0 40 JFAB COc1ccc(C(=O)Nc2ccc(Br)cc2)cc1S(=O)(=O)N1CCOCC1 837311 SKAOZXABULNHIU-UHFFFAOYSA-N 455.330 2.731 0 40 JFAB CC(C)N(C(=O)NC(=O)C1=C(N2CCOCC2)/C(=C/c2ccccc2)CCC1)S(C)(=O)=O 3179903 JAVCOAFVQVAAND-KNTRCKAVSA-N 461.584 2.746 0 40 JFAB CC(C)C(=O)OC[C@@H]1O[C@@H](n2cnc3c(=S)nc[nH]c32)[C@@H](OC(=O)C(C)C)[C@H]1OC(=O)C(C)C 4895990 GCIQCTFDWHVXEW-QBWPOKONSA-N 494.570 2.721 0 40 JFAB O=C(NCc1ccc(N2CCCC2=O)cc1)c1ccc(Cl)c(S(=O)(=O)NC[C@H]2CCCO2)c1 8777453 LLNZSNLZKULDBT-LJQANCHMSA-N 491.997 2.854 0 40 JFAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CN(C)[C@@H]2CCS(=O)(=O)C2)cc1OC 9076770 ALOGMWJQWSTSCE-SJLPKXTDSA-N 477.608 2.562 0 40 JFAB COc1ccc(CCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(C)ccc3OC)C2)cc1OC 9235279 RTKMLLZVUPKLMY-LJQANCHMSA-N 476.595 2.780 0 40 JFAB CCOC(=O)CNC(=O)CSc1nnc(COc2ccc(C)cc2)n1-c1ccc(OC)cc1 9307033 UBRVQQPDIDEXPE-UHFFFAOYSA-N 470.551 2.935 0 40 JFAB Cc1c(Cl)cnc(NC(=O)COC(=O)CNS(=O)(=O)/C=C/c2ccccc2)c1Cl 9509168 RPKUGWOJKMATCJ-BQYQJAHWSA-N 458.323 2.769 0 40 JFAB COc1ccccc1NC(=O)CSc1nc(N)c(NC(=O)c2ccc(F)c(F)c2)c(=O)[nH]1 9518197 PQJOYPDZGWIUQO-UHFFFAOYSA-N 461.450 2.622 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)OCC(=O)N3CC(=O)Nc4ccccc43)cc2)cc1 10148209 YCDLKUCWRSGIHB-UHFFFAOYSA-N 493.541 2.962 0 40 JFAB CCOC(=O)CNC(=O)CSc1nc2c(c(=O)n1-c1cccc(C(F)(F)F)c1)SCC2 12140586 LHYFWDQHRVHQLB-UHFFFAOYSA-N 473.498 2.671 0 40 JFAB COc1ccc(NC(C)=O)cc1NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1 12523177 WPLGMZBGRWURCN-UHFFFAOYSA-N 460.556 2.756 0 40 JFAB CCS(=O)(=O)c1ccc2oc(SCC(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)nc2c1 12565639 ORFNPHYXFFKXFH-UHFFFAOYSA-N 497.620 2.911 0 40 JFAB CC1CCN(C(=O)[C@H](C)OC(=O)c2cccc(C(=O)O[C@@H](C)C(=O)N3CCC(C)CC3)n2)CC1 12985823 VJAPKTDFGPSYFI-OALUTQOASA-N 473.570 2.689 0 40 JFAB CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1 13072273 VCRRQTIRCCBSDK-UHFFFAOYSA-N 465.597 2.754 0 40 JFAB COc1ccc(C[C@@H](NC(C)=O)C(=O)NC2CCN(C(=O)Nc3ccccc3)CC2)cc1OC 13085416 VVXUEVZKTATOIT-OAQYLSRUSA-N 468.554 2.564 0 40 JFAB CCOC(=O)c1c(NC(=O)COC(=O)Cc2n[nH]c(=O)c3ccccc23)sc(C)c1CC 13098058 FMMCJNFMHBMSMI-UHFFFAOYSA-N 457.508 2.757 0 40 JFAB O=C(CN(Cc1ccco1)Cc1ccco1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 13164495 JOQVVJHYSWFBAH-UHFFFAOYSA-N 483.590 2.897 0 40 JFAB COc1cccc([C@H](c2nnnn2C(C)(C)C)N2CCN(C(=O)c3ccco3)CC2)c1OC 13504071 OBZAFBSQXJWDEA-LJQANCHMSA-N 454.531 2.586 0 40 JFAB COc1ccc(S(=O)(=O)NCCCc2ccc(OC(C)C)cc2)cc1C(=O)N1CCOCC1 13675211 NLVLRAXSLLWGHH-UHFFFAOYSA-N 476.595 2.866 0 40 JFAB O=c1ccc(S(=O)(=O)N2CCCC2)cn1Cc1nnc(-c2ccc(Br)s2)o1 14253506 ZBRXQIUSAZUDKL-UHFFFAOYSA-N 471.358 2.555 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)CNc2ccccc2N2CCCC2=O)c1 15361625 RDOKROXTPVHAQW-UHFFFAOYSA-N 474.583 2.903 0 40 JFAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)NC[C@@H]3CCCO3)c12 16992922 XBUZEIBPXGSRTJ-MSOLQXFVSA-N 454.552 2.675 0 40 JFAB COc1cc([C@H]2OC(=O)[C@H]3[C@@H]2C(=O)O[C@H]3c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC 18117272 CXVHFGPMGPBZMK-LWYYNNOASA-N 474.462 2.867 0 40 JFAB O=C(NCc1ccc(CN2CCOCC2)cc1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 18217463 AYMBCWITCXMIHQ-QFIPXVFZSA-N 478.014 2.642 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 20483020 OZFCKRRCZDUPPL-UHFFFAOYSA-N 495.623 2.501 0 40 JFAB CCNc1ccc(S(=O)(=O)N(C)C)cc1NS(=O)(=O)c1ccc(OC)c(Br)c1 22134281 GYOYINBDZBIGRF-UHFFFAOYSA-N 492.417 2.941 0 40 JFAB O=C(CN1CCN(Cc2nc3ccccc3s2)CC1)N(C1CCCCC1)[C@@H]1CCS(=O)(=O)C1 22809213 CLPLQMYAWHYPQC-HXUWFJFHSA-N 490.695 2.762 0 40 JFAB CCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)CN1CCN(CC(=O)OC)CC1 22933761 MHFFQFIUBAQISG-UHFFFAOYSA-N 479.986 2.974 0 40 JFAB Cc1cc(C)c2c(-n3cccc3)c(C(=O)N3CCN([C@@H]4CCS(=O)(=O)C4)CC3)sc2n1 23995069 YLDBVDMEIQZJNI-QGZVFWFLSA-N 458.609 2.649 0 40 JFAB O=C(NCCCN1CCc2ccccc2C1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 32400191 CTHLHPRGAVZSGE-OAQYLSRUSA-N 459.587 2.791 0 40 JFAB O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NC[C@H](c1cccs1)N1CCCC1 32983814 AMCYFQOYLSBXNN-OAQYLSRUSA-N 477.652 2.655 0 40 JFAB CC1=C(/C=C/C(C)=C\C=C\C(C)=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)CCC1 33954626 MTGFYEHKPMOVNE-PLEZPQHTSA-N 476.566 2.953 0 40 JFAB O=C(CN1CCN(C(=O)CCc2nc3ccccc3[nH]c2=O)CC1)Nc1ccccc1C(F)(F)F 35362811 ZBUJZFYTTAYCSC-UHFFFAOYSA-N 487.482 2.657 0 40 JFAB COc1cc2c(cc1OC)CN1C(=O)N(CCCCCC(=O)NCc3ccccn3)C(=O)[C@H]1C2 36579998 MBRZUEYXMZDONI-HXUWFJFHSA-N 466.538 2.665 0 40 JFAB Cc1ccc(Cn2c(N3CCN(Cc4ccc(Cl)cc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)cc1 56952670 FOCFKSDNULMMPW-UHFFFAOYSA-N 478.984 2.756 0 40 JFAB O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2sccc21)Nc1cccc(F)c1 57428214 QKQCAEWEDQIOOW-UHFFFAOYSA-N 453.451 2.780 0 40 JFAB COc1cccc(CNC(=O)Cn2ncn3nc(-c4ccc(Br)cc4)cc3c2=O)c1OC 67208276 BNEBBRQFDKNWFO-UHFFFAOYSA-N 498.337 2.654 0 40 JFAB COC(=O)c1ccc(NC(=O)Cn2nc3c(-c4nc(-c5ccc(C)cc5)no4)cccn3c2=O)cc1 67219097 NERNADHJQPSXNO-UHFFFAOYSA-N 484.472 2.947 0 40 JFAB CC(=O)N[C@H]1[C@@H](OC(=N)C(Cl)(Cl)Cl)O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@@H]1OC(C)=O 77269535 BITIXZADLMPSAR-XJTKPRQNSA-N 495.743 2.626 0 40 JFAB in-vitro Cc1ccc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5ccc6c(c5)OCO6)no4)[C@H]3C2=O)cc1Cl 101262460 WWJKJULGRIVEIR-ZWKOTPCHSA-N 466.841 2.921 0 40 JFAB COC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(NC(C)=O)cc2)cc1 138952497 IIYNQDKUMMUUKA-UHFFFAOYSA-N 455.467 2.722 0 40 JFAB COc1cc(CN(C)C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2)cc(OC)c1OC 222637931 CUJWDNDSRWHENP-UHFFFAOYSA-N 478.567 2.534 0 40 JFAB CS(=O)(=O)N(CC(=O)Nc1ccc(N2CCOCC2)cc1)c1ccc(C(F)(F)F)cc1 225009126 QXPXCBXNFNTLNS-UHFFFAOYSA-N 457.474 2.947 0 40 JFAB Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)Nc2ccc(N3CCN(C)CC3)cc2)s1 225763800 HEXSZIIIWVEAPG-UHFFFAOYSA-N 472.596 2.651 0 40 JFAB Cc1nc(NS(C)(=O)=O)sc1C(=O)N1C[C@@H](C(=O)NCc2ccccc2)Oc2ccccc21 225876195 XELNDBQPDOMOIH-SFHVURJKSA-N 486.575 2.547 0 40 JFAB Cc1cc(=O)[nH]c(-c2cccc(NC(=O)COc3ccc(S(=O)(=O)N4CCCCC4)cc3)c2)n1 226085402 POMAMOKUTUGSDM-UHFFFAOYSA-N 482.562 2.937 0 40 JFAB COC(=O)CN1C(=O)N/C(=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)c(Cl)c2)C1=O 408549644 WDHSRBABXHBZCT-LICLKQGHSA-N 457.870 2.732 0 40 JFAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(S(N)(=O)=O)cc1)C1CCCCC1 408619381 HMVMROWWUBOERC-UHFFFAOYSA-N 495.623 2.613 0 40 JFAB Cc1cc(Cl)ccc1N(CC(=O)NCCCN1CCOCC1)S(=O)(=O)c1ccccc1 408629678 GDPNKZRYTYHQBQ-UHFFFAOYSA-N 466.003 2.682 0 40 JFAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/[C@H]3C(=O)NC(=S)N(c4ccccc4)C3=O)S2)cc1 408785561 HLHMETISXFDLDJ-SAPZPSNPSA-N 452.561 2.756 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(F)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 408867308 KNMLLJBRKSYNCM-VLOXRPPESA-N 497.548 2.976 0 40 JFAB COC(=O)c1ccc(C)c(-c2ccc(/C=C3/SC(=O)N(CC(=O)N4CCOCC4)C3=O)o2)c1 409130223 MEECQZLINVTQOW-XDHOZWIPSA-N 470.503 2.937 0 40 JFAB CC(C)(C)OC(=O)N1CC[C@@H](NC(=O)c2ccc3c(=O)n(-c4ccccc4)c(O)nc3c2)C1 1534327432 OWFKHXFBKXKHJR-MRXNPFEDSA-N 450.495 2.831 0 40 JFAB Cc1c(NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)c(=O)n(-c2ccccc2)n1C 2648778 ZAQHSLAVUZKLFI-UHFFFAOYSA-N 465.491 2.994 0 40 JFAB C[C@H](O)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)c1ccc(Br)s1 3296891 JJOYASIRQQJVQB-VFZGTOFNSA-N 496.788 2.618 0 40 JFAB O=C(CN1C(=O)c2ccccc2C1=O)NCC(=O)N(C(=O)NC1CCCCC1)C1CCCCC1 4958395 SUEATMMLWLMTLL-UHFFFAOYSA-N 468.554 2.602 0 40 JFAB CC(C)(C)NC(=O)[C@@H](c1ccncc1)N(C[C@H]1CCCO1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1 6074745 XCIOFCWHRVULSW-IFMALSPDSA-N 495.559 2.538 0 40 JFAB CC[C@@H]1CCc2sc(-c3nnc(SCC(=O)NN4C(=O)N[C@](C)(CC)C4=O)n3C)cc2C1 8766695 ZOZCEIXZHBQFQY-XUSGNXJCSA-N 476.628 2.902 0 40 JFAB Cc1ccccc1Nc1nc(N)nc(CSc2ccc(S(=O)(=O)N3CCCC3)cn2)n1 8780200 ZTFQKTJAEFSLRU-UHFFFAOYSA-N 457.585 2.978 0 40 JFAB O=C1[C@H]2[C@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C(=O)N1c1ccc2c(c1)OCCO2 9013218 INSOEGISNFOBEP-VUYBDXIFSA-N 465.893 2.542 0 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CC(C)C[C@@H](NC(=O)C1CCN(C(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1)C(=O)O 16033592 UXIIJUVUZYTBCC-NHCUHLMSSA-N 489.613 2.977 0 40 JFAB Cc1ccc(NC(=O)CSc2nnc(Cc3cc(=O)[nH]c(=O)[nH]3)n2-c2ccc(F)cc2)c(C)c1 17025866 NRRYWEUABSHXDG-UHFFFAOYSA-N 480.525 2.721 0 40 JFAB CCN1CCN([C@@H](c2cc3cc(C)cc(C)c3[nH]c2=O)c2nnnn2Cc2ccccc2)CC1 19940297 AIROIYAWDGZBFN-DEOSSOPVSA-N 457.582 2.907 0 40 JFAB O=C(CSc1nc(=O)n([C@H]2CCS(=O)(=O)C2)c2c1CCC2)c1ccc(Br)cc1 21800761 YWLFEGLAWHXDTN-AWEZNQCLSA-N 483.409 2.829 0 40 JFAB CCOc1ccccc1N1CCN(C(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)CC1 23074412 PDDLCBSAYVHNRT-GOSISDBHSA-N 451.523 2.558 0 40 JFAB Cc1cc(-n2c(C)cc(C(=O)COC(=O)CN3C(=O)NC4(CCC(C)CC4)C3=O)c2C)no1 23819103 PJCRZYAWLFZFFJ-UHFFFAOYSA-N 456.499 2.617 0 40 JFAB COC(=O)[C@@H](CC(C)C)NC(=O)C1CCN(S(=O)(=O)c2cccc3cc(C)cnc23)CC1 31573834 CNLWLFXFVQRISP-LJQANCHMSA-N 461.584 2.648 0 40 JFAB CCOc1ccc(-n2ncc(C(=O)O[C@@H](C)C(=O)c3ccc4c(c3)CCN4C(C)=O)c2C)nn1 32899352 MAVBGDOAZRRUQV-HNNXBMFYSA-N 463.494 2.707 0 40 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2.771 0 40 JFAB COC(=O)COc1ccc(S(=O)(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1Cl 408598283 YSOUNSACVCHDHA-VMPITWQZSA-N 464.971 2.912 0 40 JFAB COc1ccc(OC)c(N(CC(=O)Nc2cc(OC)c(Cl)cc2OC)S(C)(=O)=O)c1 408621819 PBAXDVZNVNRVAP-UHFFFAOYSA-N 458.920 2.779 0 40 JFAB COc1ccc(Cl)cc1S(=O)(=O)N[C@@H](C)C(=O)N1CCN(c2ccccc2F)CC1 408625536 SVGWKTABURTGNI-AWEZNQCLSA-N 455.939 2.503 0 40 JFAB COC(=O)COc1ccc(/C=c2\sc3nc4ccccc4n3c2=O)cc1I 408902518 IWTLJFUZZWAWAR-SXGWCWSVSA-N 492.294 2.613 0 40 JFAB NC(=O)C1CCN(C(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)CC1 409026984 MUOMXJMRVFPWHW-UHFFFAOYSA-N 470.378 2.913 0 40 JFAB CN(C)CC(=O)N1CCO[C@@](COc2ccc(Cl)cc2)(CC(=O)N(C)Cc2ccccc2)C1 585283400 FAEORHNMGWHFOS-VWLOTQADSA-N 474.001 2.927 0 40 JFAB CC(C)N1CC(=O)NCCCCCOc2ccc(CCC(=O)N3CCC[C@H](CO)C3)cc2C1 643576314 WAIKCUDYQNWIDT-QFIPXVFZSA-N 459.631 2.739 0 40 JFAB O=C(C[C@@H]1OC[C@H]2CN(Cc3ncc(C(F)(F)F)[nH]3)CC[C@@H]12)N1CCC2(CCOC2)CC1 1565549145 QSZRDYKMUDOTSH-ZACQAIPSSA-N 456.509 2.685 0 40 JFAB NS(=O)(=O)c1cc(C(=O)OCC(=O)NCCc2ccc(Cl)cc2Cl)ccc1Cl 2641335 YSJBGBQLVFJYFF-UHFFFAOYSA-N 465.742 2.810 0 40 JFAB CCOC(=O)c1sc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)cc1C 3281809 BUTLDBRWNKKNCN-UHFFFAOYSA-N 456.517 2.646 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)c1 8816550 NRUWIUYDFJCJIO-OAHLLOKOSA-N 463.531 2.856 0 40 JFAB Cc1ccc(-c2nnc(-c3ccc(C(=O)O[C@@H](C)C(=O)N[C@H]4CCS(=O)(=O)C4)cc3)o2)cc1 9051111 UABUFBQNNXZHNZ-KXBFYZLASA-N 469.519 2.561 0 40 JFAB CCOCc1nnc(NC(=O)C2CCN(C(=O)[C@H]3CC(=O)N(c4ccc(C)cc4)C3)CC2)s1 9191073 AFHNWMFZXDLADX-KRWDZBQOSA-N 471.583 2.613 0 40 JFAB O=C(O)CC[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@H]12 9234386 SNBMGQFLHBQMTK-IYCJUYGXSA-N 455.470 2.630 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)OCc3nnc(-c4ccccc4)o3)c2)C[C@H](C)O1 9562575 RAFAGDIULAWRSR-HOTGVXAUSA-N 457.508 2.892 0 40 JFAB NC(=O)c1ccccc1NC(=O)Cc1csc(NS(=O)(=O)c2ccc(Cl)cc2)n1 9828550 KBOQRTQSHCDXPZ-UHFFFAOYSA-N 450.929 2.877 0 40 JFAB O=C(Cc1ccc(Cl)cc1)N1CCN(c2ncnc3c2nnn3-c2cccc(F)c2)CC1 9849326 YWIDNAXLMCTUSR-UHFFFAOYSA-N 451.893 2.894 0 40 JFAB CC1CCC2(CC1)NC(=O)N(NC(=O)Cn1cnc3sc(-c4ccccc4)cc3c1=O)C2=O 11247504 TWUREKKXPZPPBD-UHFFFAOYSA-N 465.535 2.657 0 40 JFAB Cc1cc(NC(=O)COc2ccccc2F)n(-c2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)n1 12444288 MZKBRSADOMYZMN-UHFFFAOYSA-N 459.441 2.760 0 40 JFAB CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)OCc3nc(N)c4ccccc4n3)CC2)c1 12554709 YISTYKMSVTZDCJ-UHFFFAOYSA-N 468.535 2.559 0 40 JFAB O=C(/C=C/c1c(Cl)nc2ccccn12)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 12780327 XFISSPJHVNKUMG-CSHXORCISA-N 452.898 2.512 0 40 JFAB COCCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC1CCCC1)c1cccc(OC)c1 13029666 CUSQLZGSZPYACN-DEOSSOPVSA-N 465.554 2.715 0 40 JFAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCN(C(=O)c3ccccc3)CC2)C1=O 13112845 OBCWIPKKEXXZEU-HHHXNRCGSA-N 470.529 2.591 0 40 JFAB COc1ccc(-c2csc(NC(=O)CN3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)n2)cc1 13128815 PWYYBULYDOFNFG-JOCHJYFZSA-N 494.573 2.741 0 40 JFAB COc1cccc(N(C(=O)CNS(=O)(=O)c2ccccc2)[C@@H](C(=O)NCc2ccco2)C(C)C)c1 13502870 PJXXKBCYNNAWJF-XMMPIXPASA-N 499.589 2.941 0 40 JFAB Cc1ccc(S(=O)(=O)NCC(=O)N(Cc2ccco2)[C@@H](C(=O)NC(C)(C)C)C(C)C)cc1 13502926 NYCOECACPHSNFL-OAQYLSRUSA-N 463.600 2.834 0 40 JFAB CCOC(=O)CC(=O)N1CCC(c2nc(=O)c3nnn(Cc4ccc(Cl)cc4Cl)c3[nH]2)CC1 13565532 GXUGUNCZLKBUCW-UHFFFAOYSA-N 493.351 2.529 0 40 JFAB COc1ccc(C)cc1NC(=O)CSc1nnc(CN(c2ccccc2)S(C)(=O)=O)n1C 15019725 KBNZSJMJTFRIQR-UHFFFAOYSA-N 475.596 2.829 0 40 JFAB C/C=C/c1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)c(OC)c1 15039023 NWJLIYCGCSKNMS-ONEGZZNKSA-N 466.506 2.918 0 40 JFAB O=C1c2ccccc2C(=O)N1CCS(=O)(=O)Nc1ccc2c(c1)N(C(=O)c1cccnc1)CCC2 19819206 ZBZXQLMNMTVIDZ-UHFFFAOYSA-N 490.541 2.713 0 40 JFAB COc1ccc(CNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccccc2)cc1OC 19931134 OWMBOFIWFJLIRQ-OAQYLSRUSA-N 454.548 2.910 0 40 JFAB CN(C(=O)CSc1nnc(CN(c2ccc(F)cc2)S(C)(=O)=O)n1C)C1CCCCC1 20416494 MIEQNEZLDIQDPX-UHFFFAOYSA-N 469.608 2.804 0 40 JFAB COc1ccc(OC)c(N2C[C@@H](c3nc4ccccc4n3CCN3CCOCC3)CC2=O)c1 21171969 BENLPRGWXVWIIJ-SFHVURJKSA-N 450.539 2.906 0 40 JFAB O=C(c1cccc(S(=O)(=O)NCc2cccs2)c1)N1CCN(c2ccccc2O)CC1 21873686 XHJGEYGFCOEUDP-UHFFFAOYSA-N 457.577 2.895 0 40 JFAB CCc1nc2sc([C@@H](c3cccc(Br)c3)N3CCN(CCO)CC3)c(O)n2n1 22854602 UZFICQVYXUAZDB-MRXNPFEDSA-N 466.405 2.521 0 40 JFAB O=C(CN1CCOCC1)Nc1ccc(NC(=O)Cn2c(C(F)(F)F)nc3ccccc32)cc1 23011309 UNCSBRIDGMCCBJ-UHFFFAOYSA-N 461.444 2.965 0 40 JFAB O=C(NCc1ccco1)c1ccccc1NCC(=O)N1CCN(C(=O)c2cccs2)CC1 24829073 JBFLNNIFQPRUEZ-UHFFFAOYSA-N 452.536 2.668 0 40 JFAB CCOc1ccc(NC(=O)COc2ccc3c(c2)CCC(=O)N3)cc1S(=O)(=O)N1CCCC1 25456145 KYEFSKODVAQYSD-UHFFFAOYSA-N 473.551 2.772 0 40 JFAB COc1cc2c(cc1OC)-c1c(c(C(=O)NCCO)nn1-c1ccc(Br)cc1)C2 32088784 NMKBUUASFYLOJO-UHFFFAOYSA-N 458.312 2.945 0 40 JFAB CCc1ccccc1NC(=O)CSC1=N[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1OC 32640023 YPFZEXGVYMKZCW-IEBWSBKVSA-N 459.593 2.971 0 40 JFAB CC(=O)NCc1ccc(C(=O)CN2C(=O)N[C@@](C)(c3ccccc3Br)C2=O)s1 32722827 JOPSLQXPGDMXQX-IBGZPJMESA-N 464.341 2.797 0 40 JFAB COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCc4ccccc4C3)cc2c1 36300723 PSVMHCYVEMPIHV-QPPBQGQZSA-N 472.549 2.850 0 40 JFAB C[C@@H]1CCc2c(sc3nc(CN4CCOCC4)nc(N4CCC[C@H](C(=O)N5CCOCC5)C4)c23)C1 37207181 PNHWQSWHOPOFJW-MOPGFXCFSA-N 499.681 2.724 0 40 JFAB O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)OCC(=O)N1CCOCC1)c1ccccc1Cl 39612211 MCTHQKIZVKUBAU-OAQYLSRUSA-N 469.925 2.564 0 40 JFAB O=C(Cn1nc(-c2ccc(Cl)cc2)ccc1=O)N(c1ccccc1)[C@H]1C=CS(=O)(=O)C1 40267749 LZXRWSJSIFLXOA-IBGZPJMESA-N 455.923 2.908 0 40 JFAB COc1cccc(NC(=O)Cn2c(=O)ncc3cc(S(=O)(=O)N4CCCC[C@H]4C)ccc32)c1 71772523 ZJOXAGUKZHZKMR-MRXNPFEDSA-N 470.551 2.607 0 40 JFAB O=C(CN1CCN([C@H](C(=O)N2CCOCC2)c2ccccc2)CC1)Nc1ccccc1C(F)(F)F 84519422 XJNIFGJDYSWINP-QHCPKHFHSA-N 490.526 2.862 0 40 JFAB COc1ccccc1N1CCN(C(=O)[C@H]2[C@H]3CC[C@@H](C3)N2S(=O)(=O)c2ccccc2)CC1 100816143 MPGKIAGCDLFWSI-SFYKDHMMSA-N 455.580 2.586 0 40 JFAB CC(C)C[C@H](C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 102891528 PMKLVQXYRMQLLJ-QHAWAJNXSA-N 495.576 2.958 0 40 JFAB CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)[C@H](C)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 136957312 PSMKLWAWNWTCCN-YESZJQIVSA-N 478.549 2.961 0 40 JFAB biogenic CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 223125016 URVDZVHKXLDBTG-NRFANRHFSA-N 488.654 2.941 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O 223234449 GGRBJMIQJXOPAU-HXUWFJFHSA-N 493.601 2.934 0 40 JFAB CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 223474425 UWWSFASAKDNPAW-FQEVSTJZSA-N 466.003 2.702 0 40 JFAB COc1ccc(S(=O)(=O)NCCOc2ccc3ccccc3c2)cc1N1C(=O)CCC1=O 223643640 PYYBEEUXOQHOCD-UHFFFAOYSA-N 454.504 2.859 0 40 JFAB O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)NCCOc1ccccc1 223986733 YAIJJZCZNWZHJL-UHFFFAOYSA-N 468.531 2.848 0 40 JFAB CC[C@H](C(=O)NCc1ccc(CN2CCOCC2)cc1)N(c1cccc(C)c1)S(C)(=O)=O 224579232 OVIRRWFDCGURDU-HSZRJFAPSA-N 459.612 2.688 0 40 JFAB COc1ccccc1CCN1C(=O)[C@H](CCC(=O)NC[C@H]2CCCN3CCCC[C@H]23)N=C1O 252572229 YZUWTDHXIVMNAW-QHAWAJNXSA-N 456.587 2.523 0 40 JFAB CCCn1cc(CN2CCO[C@](COc3ccc(Cl)cc3)(CC(=O)N3CCN(C)CC3)C2)cn1 257309590 UBMQUTFSELRRKV-RUZDIDTESA-N 490.048 2.761 0 40 JFAB CS(=O)(=O)N(CC(=O)N1C[C@H](C(=O)NCCc2ccccc2)Oc2ccccc21)C1CCCCC1 260833378 VTCFDMSFGDTGAF-XMMPIXPASA-N 499.633 2.734 0 40 JFAB Cc1c(Cl)cccc1N(CC(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1)S(C)(=O)=O 408630167 OPRGZLIDUDJWAH-INIZCTEOSA-N 479.986 2.962 0 40 JFAB COc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3cc(Cl)ccc3OC)C2)c(OC)c1 408644874 IQJLNSZNQYIYBB-CYBMUJFWSA-N 462.886 2.901 0 40 JFAB Cc1ccc(Cl)cc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2Cl)C1 408650879 CFQAOVJOUPFGFR-CYBMUJFWSA-N 464.305 2.977 0 40 JFAB CC(=O)c1cccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)c2)c1 408658879 JDUZQEGYNCMWJP-DODAUVCRSA-N 458.470 2.996 0 40 JFAB CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1 408659172 MEEWYUHRJFFPJJ-NXQKYAITSA-N 482.533 2.567 0 40 JFAB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3ccc(OC(C)=O)cc3)c2=O)=N1 409042248 WYQQFCDHPUTZSU-VOSMRYOYSA-N 462.527 2.724 0 40 JFAB O=C(CN1C(=O)S/C(=C/c2ccc3c(c2)OCO3)C1=O)N1CCN(c2ccccc2)CC1 409207077 OIMAMYQOYYVQFD-DEDYPNTBSA-N 451.504 2.800 0 40 JFAB O=C(C[C@H](c1cc2c(cc1O)OCO2)c1coc2ccccc2c1=O)N[C@H]1CN2CCC1CC2 524730701 SXSFVLBFSNIOJW-XLIONFOSSA-N 462.502 2.960 0 40 JFAB biogenic O=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)NCC1(Cc2nnc3ccccn23)CCCCC1 524734259 NMCNZQDCXMJPKU-FQEVSTJZSA-N 474.565 2.869 0 40 JFAB COc1ccc(CN(C)C[C@@]2(O)CCN(Cc3ccc(OCC(=O)N4CCCC4)cc3)C2)cc1 585269836 LUJVPZROPXOSTN-MHZLTWQESA-N 467.610 2.765 0 40 JFAB Cc1c(C)c2c(c(C)c1O)CC[C@](C)(C(=O)NCc1ccc([C@]3(C)NC(=O)NC3=O)cc1)O2 1542725789 CWIWLUXQDUNGIK-RPBOFIJWSA-N 451.523 2.772 0 40 JFAB O=C(Cn1c(=O)c(=O)n(Cc2ccccc2)c2ccc(Cl)cc21)NCc1ccc2c(c1)OCO2 2648080 MXZJFVIFEMOROT-UHFFFAOYSA-N 477.904 2.910 0 40 JFAB CCN(C(=O)COc1ccc(Br)cc1Br)[C@@H]1CCS(=O)(=O)C1 3515722 HZYMSXBPAKZGNN-LLVKDONJSA-N 455.168 2.626 0 40 JFAB CCOc1ccccc1N(CC(=O)NC[C@H]1CCCO1)C(=O)CCC(=O)Nc1ccccn1 4091959 NMLQMDKFCPRUTF-GOSISDBHSA-N 454.527 2.527 0 40 JFAB O=C(CN(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)NCc1ccc(F)cc1 4411081 IBYRURJDGBACIA-UHFFFAOYSA-N 493.944 2.696 0 40 JFAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)CCN3C(=O)NC4(CCCC4)C3=O)cc2)C1 8728392 HHBLYMNSCCQUAW-IAGOWNOFSA-N 476.599 2.546 0 40 JFAB Cc1cccc(NC(=O)Cn2cnc3c(nnn3-c3ccc(Br)cc3)c2=O)c1C 8903119 QVDNRXUTKQUFRE-UHFFFAOYSA-N 453.300 2.995 0 40 JFAB O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)c1ccc(Cl)cc1 9515351 OJAVWYMJFCKECR-UHFFFAOYSA-N 492.981 2.997 0 40 JFAB CN(C(=O)CSc1nc2cc(Cl)ccc2c(=O)n1-c1ccccc1)[C@H]1CCS(=O)(=O)C1 9545514 MMXMEPDBIOWALL-INIZCTEOSA-N 477.995 2.777 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H](Cc3ccccc3)NC(=O)c3ccco3)CC2)cc1C 9873914 KXRBGNWUOUMMHT-QHCPKHFHSA-N 495.601 2.771 0 40 JFAB COC(=O)C1=C(CS(=O)(=O)c2ccc(Br)cc2)NC(=O)N[C@@H]1c1ccccc1 10273329 NFAPCOLYQRNMHO-QGZVFWFLSA-N 465.325 2.704 0 40 JFAB COCCNC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1cc(Cl)ccc1C)S(C)(=O)=O 10338844 VAUGTRMJTNVPRX-OAHLLOKOSA-N 467.975 2.818 0 40 JFAB COc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCC2)c2ccc(F)cc2)cc1OC 10450122 GOQFHFBVVSPEEL-UHFFFAOYSA-N 479.574 2.640 0 40 JFAB CCC(=O)c1ccc(OCC(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1 11407592 DFIDQLLBANEPTC-UHFFFAOYSA-N 474.535 2.625 0 40 JFAB Cc1c(C(C)C)c(=O)n(-c2ccc(S(=O)(=O)N3CCN(c4ccccn4)CC3)cc2)n1C 12372067 MZRBPRNBGUAGLQ-UHFFFAOYSA-N 455.584 2.514 0 40 JFAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)CN3CCCC3=O)ccc2N2CCCC2)cc1 12630925 QJOJCVWIVCEVIL-UHFFFAOYSA-N 472.567 2.657 0 40 JFAB Cc1cc(NC(=O)[C@H]2[C@@H]3C(=O)N(CCC(C)C)[C@H](C(=O)NC4CCCCC4)[C@@]34C=C[C@]2(C)O4)no1 12642583 IPSHFRYOSMALDM-OZAVXPJBSA-N 484.597 2.957 0 40 JFAB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 12684493 AVDSRSWNZVZLLJ-UHFFFAOYSA-N 488.569 2.942 0 40 JFAB CC(C)c1ccc([C@]2(C)NC(=O)N(CN3CCN(S(=O)(=O)c4cccs4)CC3)C2=O)cc1 13097698 TUWSANCNOXCRHD-QFIPXVFZSA-N 476.624 2.603 0 40 JFAB COc1ccccc1CNC(=O)[C@H]1CC(=O)N(c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)C1 13842949 RZTZALAXTZUZBQ-FQEVSTJZSA-N 485.606 2.785 0 40 JFAB Cc1ccc(NC(=O)CN2C(=O)N[C@]3(CCCC[C@H]3C)C2=O)cc1S(=O)(=O)N1CCCCC1 14680125 GQRPKAMYDQZTHQ-HXOBKFHXSA-N 476.599 2.609 0 40 JFAB O=C(OCC(=O)N(Cc1cccs1)c1ccc2c(c1)OCCO2)c1ccc(-n2cnnn2)cc1 21335898 CSSSLSUSQJAYMZ-UHFFFAOYSA-N 477.502 2.885 0 40 JFAB C[C@H](OC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)N(C)Cc1cccc(F)c1 22043599 TYWSUZJQSRJYFA-KRWDZBQOSA-N 462.543 2.817 0 40 JFAB O=C(c1cc(S(=O)(=O)NC2CC2)ccc1Br)N1CCN(Cc2cccs2)CC1 22096043 JWBRGSQADRYXFC-UHFFFAOYSA-N 484.441 2.909 0 40 JFAB C[C@H]1C[C@@H](C)CN(C(=O)CN2CCN(CC(=O)N(C)Cc3ccc(Br)cc3)CC2)C1 23256763 PUSHLRWDZPYKOG-KDURUIRLSA-N 479.463 2.530 0 40 JFAB CC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)N2CCN(CCOc3ccccc3)CC2)cc1 23818886 AKJYVUQZGFAISP-UHFFFAOYSA-N 487.622 2.513 0 40 JFAB CCOc1cc2c(cc1CNC(=O)CN1C(=O)N[C@@](C)(c3ccc(C)cc3)C1=O)O[C@@H](C)C2 23846061 GIRXBVXAAPJMKE-LMKMVOKYSA-N 451.523 2.801 0 40 JFAB COc1cc(C(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)cc(OC)c1Br 28326066 PSCAJWHKZGPCHA-UHFFFAOYSA-N 468.392 2.627 0 40 JFAB O=C(COc1nc(CN2CCOCC2)nc2scc(-c3cccs3)c12)NC[C@H]1CCCO1 28616754 JCGUZHOEJQQAKQ-OAHLLOKOSA-N 474.608 2.926 0 40 JFAB CCN(CC)S(=O)(=O)c1cc(C(=O)N2C[C@@H](C(=O)N(C)C)Oc3ccccc32)ccc1C 32810507 IQGZPVHWIQJNRF-FQEVSTJZSA-N 459.568 2.522 0 40 JFAB CN(C)C(=O)[C@@H]1CN(C(=O)CCn2cnc3sc4c(c3c2=O)CCCC4)c2ccccc2O1 32841834 WFVKQSLUUDWFBY-SFHVURJKSA-N 466.563 2.609 0 40 JFAB COc1cccc(CNC(=O)Cn2c(C)cc(C)c(S(=O)(=O)c3ccc(C)cc3)c2=O)c1 35396728 GGLIVSWDECCEMY-UHFFFAOYSA-N 454.548 2.931 0 40 JFAB CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)OCc1noc(-c2cccs2)n1 40012652 BIUWVTGJIWEFTG-SFHVURJKSA-N 479.536 2.616 0 40 JFAB CCn1c(=O)[nH]c2cc(C(=O)Nc3ccc(S(=O)(=O)N4C[C@H](C)C[C@@H](C)C4)cc3)ccc2c1=O 40146539 AZSBFOYYGJFOPU-HZPDHXFCSA-N 484.578 2.629 0 40 JFAB C[C@H](NC(=O)[C@H]1CN(S(C)(=O)=O)c2cc(C(C)(C)C)ccc2O1)c1ccc(S(C)(=O)=O)cc1 44857185 BICHILFMOTZUJG-YCRPNKLZSA-N 494.635 2.792 0 40 JFAB Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CNC(=O)c3c[nH]c4ccccc34)cc2)c1C 49027798 BNFCIVNJCUPUIB-UHFFFAOYSA-N 467.507 2.942 0 40 JFAB Cc1cccc2cc(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3C[C@H]3CCCO3)c(=O)[nH]c12 57607256 SZXFFAZTISHYLG-OAQYLSRUSA-N 488.548 2.933 0 40 JFAB CCn1nc(C)c2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2CC(=O)Nc1ccc(C)c(F)c1 64817673 FXEVZHJFBALNQY-UHFFFAOYSA-N 467.476 2.962 0 40 JFAB CCn1cc(C(=O)N2CCC[C@H](C)C2)c(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)n1 67337529 XYBGWXUSUVGTLA-KRWDZBQOSA-N 480.034 2.939 0 40 JFAB Cc1ccsc1C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 89702002 HBLYQDYLUGKLHC-UHFFFAOYSA-N 458.561 2.900 0 40 JFAB COc1ccc(C2=NO[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(c6ccc(OC(C)=O)cc6)C(=O)[C@H]54)[C@@H]23)c(OC)c1 100204969 RNAGIWXKFVEFRF-BYTNVRJQSA-N 476.485 2.804 0 40 JFAB COc1ccc(NS(=O)(=O)c2cccc(NC(=O)C(=O)[C@@H]3C(=O)Nc4ccccc43)c2)cc1 103242715 DQKNUDINAHVWCS-HXUWFJFHSA-N 465.487 2.740 0 40 JFAB COc1cc(CN(C)C(=O)COc2ccc(S(=O)(=O)NC3CCCC3)cc2)cc(OC)c1OC 222647535 DDDCFNNQDIVZRV-UHFFFAOYSA-N 492.594 2.971 0 40 JFAB COc1ccc(CN(C(=O)Cc2ccc(OC)c(OC)c2)[C@@H](C)C(=O)NC[C@H]2CCCO2)cc1 222960832 ZYWMHDADOVCULQ-PGRDOPGGSA-N 470.566 2.967 0 40 JFAB Cc1ccccc1OCCNC(=O)CN(c1ccc(I)cc1)S(C)(=O)=O 223773019 BJIAUQAPIZNCOP-UHFFFAOYSA-N 488.347 2.561 0 40 JFAB COc1ccc(N(CC(=O)Nc2nnc(-c3ccc(C)cc3)s2)S(C)(=O)=O)c(OC)c1 224549741 NIRMCGPTXKJFAZ-UHFFFAOYSA-N 462.553 2.935 0 40 JFAB CC(C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 225689776 IABGWLITPXKTIH-SFHVURJKSA-N 463.575 2.576 0 40 JFAB C[C@H]1CCCCN1c1cc(N2CCOCC2)nc(NC(=S)NCc2ccc3c(c2)OCCO3)n1 226014675 LBFLEUUQCSAWRQ-KRWDZBQOSA-N 484.626 2.950 0 40 JFAB O=C(c1ccccc1OCCN1CCOCC1)N1CC[C@]2(C1)CN(c1ccccc1)C(=O)O2 257204314 ATYBXUJWRGEVJT-VWLOTQADSA-N 451.523 2.639 0 40 JFAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 260911781 QNXPALOVEBBFOO-MSOLQXFVSA-N 463.575 2.924 0 40 JFAB COc1ccc(C)cc1S(=O)(=O)N[C@@H](C)C(=O)Nc1ccc(I)cc1 408554448 SAFGKZVLUMXWHK-LBPRGKRZSA-N 474.320 2.914 0 40 JFAB C[C@H](O)CNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cc(Cl)cc(Cl)c3)cc2)C1 408583398 ZPYAIZBZDNLESL-UONOGXRCSA-N 480.348 2.861 0 40 JFAB COCCNC(=O)c1ccccc1NC(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O 408695528 VWLKZDBEKMQOIW-UHFFFAOYSA-N 467.975 2.901 0 40 JFAB COC(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(F)ccc3OC)C2)cc1 408713733 QVPJWLUUIGADDT-OAHLLOKOSA-N 450.488 2.660 0 40 JFAB CC(=O)c1ccc(Oc2ccc(C(=O)N3CCN(S(=O)(=O)c4cc[nH]n4)CC3)cc2)cc1 1567567599 GDNVCHPHBUVKLH-UHFFFAOYSA-N 454.508 2.551 0 40 JFAB CC(C)(C)n1nnnc1CN(Cc1ccco1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 1373729 NXGYSIMEJDCRTK-UHFFFAOYSA-N 450.499 2.836 0 40 JFAB COc1ccc2cc([C@H](c3nnnn3CCc3ccccc3)N3CCC(O)CC3)c(O)nc2c1 8666912 ANNBSFWLDYRPAN-HSZRJFAPSA-N 460.538 2.724 0 40 JFAB C[C@]1(CCc2ccccc2)NC(=O)N(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)C1=O 8862449 XERRRVFCIVOTPS-HSZRJFAPSA-N 454.552 2.608 0 40 JFAB C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(Cc4ccccc4)o3)cc2)C[C@@H](C)O1 8919935 OGRXCIITVBEZLX-HZPDHXFCSA-N 456.524 2.711 0 40 JFAB COCCn1c(N)c(N(Cc2ccccc2)C(=O)/C=C/c2nc3ccccc3s2)c(=O)[nH]c1=O 9125569 UDTMBURBIVPPSB-VAWYXSNFSA-N 477.546 2.622 0 40 JFAB COc1ccc([C@@H]2c3c(C)nn(C)c3NC(=O)[C@H]2NC(=O)c2ccc(OC)c(OC)c2)cc1 9252620 XBECLIWJLZDVRL-RTWAWAEBSA-N 450.495 2.637 0 40 JFAB COc1ccc2c(c1)CCN(S(=O)(=O)CCNC(=O)c1ccc(Br)cc1)C2 10705117 IGSZKNASUTYEIV-UHFFFAOYSA-N 453.358 2.576 0 40 JFAB COc1ccc(Br)cc1-c1nnc2n(CCC(C)C)c3c(=O)[nH]c(=O)n(C)c3n12 10969912 HSPSEUQGUDLBJN-UHFFFAOYSA-N 461.320 2.555 0 40 JFAB O=C1CN(CCCc2ccccc2)[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1 12000349 LAFSGEDVJOTFJJ-UXHICEINSA-N 463.397 2.896 0 40 JFAB COCCn1c(SCC(=O)N2CCN(CCOc3ccccc3)CC2)nnc1-c1ccccc1 12352237 IYQMLWIINXVXHR-UHFFFAOYSA-N 481.622 2.907 0 40 JFAB COC(=O)[C@H](C)NC(=O)c1ccc(OC)c(S(=O)(=O)Nc2ccc(Br)cc2)c1 12535952 MSLGXGZCEJMNGA-NSHDSACASA-N 471.329 2.550 0 40 JFAB O=C(CSc1nnc(Nc2ccccc2)s1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 12537124 LRDDYONLOVUPEU-LJQANCHMSA-N 497.602 2.885 0 40 JFAB C[C@H](OC(=O)c1n[nH]c(=O)c2ccccc12)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 12608406 XOQRVUQZINYXJX-ZDUSSCGKSA-N 490.438 2.963 0 40 JFAB O=C(c1ccc(Cl)cc1)N1CCC[C@@H](C(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)C1 12794784 POJQUULIHIDLIJ-AUSIDOKSSA-N 497.979 2.703 0 40 JFAB CCOc1ccc(CCNC(=O)CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)cc1OCC 12812965 ZHZRVRCQVUPVRZ-OAQYLSRUSA-N 478.549 2.787 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3ccccc3s2)cc1 12973058 DGYCHEJQGUAVIP-SFHVURJKSA-N 458.565 2.897 0 40 JFAB CCn1c(SCC(=O)N(C(C)C)C(C)C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 13039698 PDHUFBQGDQZPGS-UHFFFAOYSA-N 468.645 2.815 0 40 JFAB CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4ccccc4)CC3)CC2)c1 13041369 WELLSUDZXZXDEO-UHFFFAOYSA-N 455.580 2.639 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O 13073075 ZQXGYJQIBJNXFO-RTBURBONSA-N 491.610 2.764 0 40 JFAB COc1ccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@@H]6C=C[C@@H](C6)[C@@H]5C4=O)c3)CC2=O)cc1 13856986 JKPKOMYUURAMBY-UUSOTWBNSA-N 472.497 2.965 0 40 JFAB CN(Cc1ccc2c(c1)OCCO2)C(=O)CSc1nc(CN2CCOCC2)nc2ccccc12 14069160 ZOGSZODQFSWERT-UHFFFAOYSA-N 480.590 2.984 0 40 JFAB CC(C)(C)c1ccc(C(=O)NCCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 14247478 MWAGFBHDCJZJIX-UHFFFAOYSA-N 473.595 2.764 0 40 JFAB O=C(Cc1cc(Cl)c2c(c1)OCCCO2)N1CCN(S(=O)(=O)c2ccccc2)CC1 16229615 XVUQEJXJHWQCBP-UHFFFAOYSA-N 450.944 2.577 0 40 JFAB Cn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)Nc1ccccc1F 20193814 ALJWQEDVRXTYBK-UHFFFAOYSA-N 467.523 2.790 0 40 JFAB O=S(=O)(c1ccc(Cl)cc1)N1CCC(O)(CN2CCN(c3ccccc3)CC2)CC1 20366818 UNMRLROIFDDYAO-UHFFFAOYSA-N 450.004 2.678 0 40 JFAB COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCCN4CCOCC4)CC(=O)N32)c1 20411703 UVPVHIDAUUAGPM-IGKIAQTJSA-N 488.588 2.584 0 40 JFAB biogenic CN(C)S(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccccc1 20568092 ZFCHXWCWNUIZER-UHFFFAOYSA-N 494.639 2.503 0 40 JFAB CCCN(C(=O)COc1ccc(C)c2c1C(=O)C[C@@H]2C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 24979161 LNXRSLUBEBHKEJ-KRWDZBQOSA-N 490.560 2.987 0 40 JFAB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)c1ccc(S(=O)(=O)N2CCCCC2)cn1 25778290 GJJIISCULCAFJV-UHFFFAOYSA-N 459.572 2.680 0 40 JFAB COc1cc2c(cc1OC)CN(C(=O)CCCCCn1c(=O)[nH]c3ccccc3c1=O)CC2 32123959 JDSNAQVGEGFAMZ-UHFFFAOYSA-N 451.523 2.852 0 40 JFAB biogenic CN(CCCNC(=O)CSc1nnc(N2CCOCC2)n1Cc1ccccc1)c1ccccc1 32745459 OTZDALAPULXLIB-UHFFFAOYSA-N 480.638 2.898 0 40 JFAB CN(Cc1cccc(F)c1)C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 33000182 YATYWTDNAJIJQT-UHFFFAOYSA-N 461.559 2.719 0 40 JFAB COc1cccc(N2CCN([C@H](C(=O)O)c3c[nH]c4ccc(NC(=O)CCC(=O)O)cc34)CC2)c1 36355046 FUOJVSKFYMCTSH-DEOSSOPVSA-N 480.521 2.928 0 40 JFAB Cc1ccc(NC(=O)COc2ccc(Br)cc2[C@@H]2CC(=O)N=C3NC=NN32)cc1 38201229 JKDRREYSVUQTIP-INIZCTEOSA-N 456.300 2.951 0 40 JFAB COCCNC(=O)C1CCN(C(=O)/C=C/c2csc(N(C(C)=O)c3ccccc3F)n2)CC1 40051560 PTRKJYBBCFTQCD-BQYQJAHWSA-N 474.558 2.981 0 40 JFAB CCOC(=O)C1=C(CN2CCN(C(=O)c3ccco3)CC2)NC(=O)N[C@H]1c1cccc(Cl)c1 67205204 SAAIIQQRQWVUAV-FQEVSTJZSA-N 472.929 2.562 0 40 JFAB CCOc1ccc([C@H]2NC(=O)NC(CN3CCN(C4CCCCC4)CC3)=C2C(=O)OC)cc1 67287201 QKCNHDHPUDRXRM-HSZRJFAPSA-N 456.587 2.817 0 40 JFAB O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCCC1)c1cccc(S(=O)(=O)NC2CCCC2)c1 69982156 COYPQFNAXWDQKH-QHCPKHFHSA-N 469.607 2.871 0 40 JFAB C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CCC[C@H]2c2ccc3c(c2)OCCCO3)C1=O 103510529 BAIVIWRQTUGRNN-IDISGSTGSA-N 492.576 2.959 0 40 JFAB COc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(CN(c5ccc(NC(C)=O)cc5)C(=O)[C@H]24)O3)cc1OC 108235195 HIYYJXSEASKAFG-NCAYHCJHSA-N 463.490 2.587 0 40 JFAB C[C@H](OC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)C(=O)N[C@H]1CCCC[C@@H]1C 108320318 IQEGSSYBEQOCCA-MPGHIAIKSA-N 472.991 2.601 0 40 JFAB COc1ccc(OC[C@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)cc1 216271589 ZKYLQSBJKHFLLL-KRWDZBQOSA-N 464.559 2.960 0 40 JFAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCSc3ncn[nH]3)cc2)cc1Cl 222739092 MDHNSIZDHLDORO-UHFFFAOYSA-N 481.987 2.855 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 222935668 SFJAOFDLDHHPKZ-LJQANCHMSA-N 451.976 2.659 0 40 JFAB Cc1ccc(S(=O)(=O)NCCNC(=O)[C@@H]2CCCN(Cc3ccc(Cl)cc3)C2)cc1 225903995 CXHRLIBJAYRSPC-LJQANCHMSA-N 450.004 2.955 0 40 JFAB O=C1CN(Cc2ccccc2F)[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1 230092563 MVKYWHJXAWHUSD-QZTJIDSGSA-N 453.333 2.603 0 40 JFAB CCS(=O)(=O)N1C[C@H](C(=O)NCc2ccccc2CN2CCCCC2)Oc2ccccc21 260892616 ANTAQUCMIISKLV-HSZRJFAPSA-N 457.596 2.906 0 40 JFAB O=C(Cn1cc(C(=O)C(=O)N2CCOCC2)c2ccccc21)NCCOc1ccccc1Cl 408566585 HTXJCWUQXGWCIM-UHFFFAOYSA-N 469.925 2.531 0 40 JFAB CCOc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)NCCCN3CCOCC3)CC2=O)cc1 408578636 LESVQOKPCHZZDN-FQEVSTJZSA-N 494.592 2.529 0 40 JFAB C[C@H](C(=O)OCC(=O)Nc1ccc(Br)c(Cl)c1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 408659006 LPXHNKNJDIMNLS-MASOJFRBSA-N 481.730 2.780 0 40 JFAB COC(=O)c1cc(Cl)cc(S(=O)(=O)NCCNc2cc(OC)cc(OC)c2)c1OC 1561404879 BWNGZNZXGJGEPV-UHFFFAOYSA-N 458.920 2.543 0 40 JFAB Cc1ccc(C(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cc1S(=O)(=O)N1CCOCC1 3259241 MKZNSHMRJYDJAE-UHFFFAOYSA-N 488.349 2.513 0 40 JFAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O 3350816 KDYBHMCRCVUFNF-JOCHJYFZSA-N 493.438 2.899 0 40 JFAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C 4016612 FPCAHLAFKGGPQW-IAGOWNOFSA-N 450.532 2.512 0 40 JFAB CCOC(=O)Cc1csc(NC(=O)CSc2nnc(-c3ccncc3)n2C[C@H]2CCCO2)n1 6547361 DAJJTCDAEBDBTM-MRXNPFEDSA-N 488.595 2.812 0 40 JFAB COc1ccccc1NC(=O)Nc1ccc(=O)n2c1[C@@H]1C[C@@H](CN(C3CCN(C(C)=O)CC3)C1)C2 8300439 GHBYKYISHWWNIO-RBUKOAKNSA-N 479.581 2.931 0 40 JFAB biogenic,in-vitro C[C@H](NC(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)C(=O)NCCc1c[nH]c2ccccc12 8990699 HZKSWGUETRPHRL-SFHVURJKSA-N 486.576 2.864 0 40 JFAB COC(=O)CN1C(=S)N(c2ccc(Cl)cc2)C(=O)[C@H]1CC(=O)Nc1ccc(C(=O)OC)cc1 9171593 AHNKSZKRTFPOBY-QGZVFWFLSA-N 489.937 2.631 0 40 JFAB O=C(Nc1ccccc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1NC[C@@H]1CCCO1 9209297 TYLRJPZSNOQVTG-SFHVURJKSA-N 460.556 2.942 0 40 JFAB CCOC(=O)c1ccc(N2CCn3c2nc2c3c(=O)n(CCCc3ccccc3)c(=O)n2C)cc1 9243651 OBDDONLESZURHK-UHFFFAOYSA-N 473.533 2.858 0 40 JFAB COc1ccc(OC)c(NC(=O)CSc2nnc(CNC(=O)c3ccccc3F)n2C)c1 9327637 QTKKCMSBJLMVBZ-UHFFFAOYSA-N 459.503 2.632 0 40 JFAB CN(CC(=O)Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1)S(=O)(=O)c1cccs1 9492126 ATRZQHCMXWYKDT-UHFFFAOYSA-N 479.605 2.832 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCC(NS(=O)(=O)c3ccccc3)CC2)cc1OCC 9513624 MAINVXPCUYMIOB-UHFFFAOYSA-N 468.597 2.616 0 40 JFAB C[C@@H](OC(=O)c1cc2ccccc2o1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 9534823 KANZVZANCYVBPD-OAHLLOKOSA-N 458.492 2.638 0 40 JFAB CCCCc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(CC(=O)OCC)c(=O)n2C)cc1 9712964 TXEQPMHIULVOOQ-MRXNPFEDSA-N 453.543 2.590 0 40 JFAB C[C@H](Sc1ccc(S(=O)(=O)N2CCOCC2)cn1)C(=O)N[C@H]1CCCc2ccccc21 9796218 XMZBZNZLCASKDH-JXFKEZNVSA-N 461.609 2.777 0 40 JFAB Cc1cc(C)cc(-n2nnnc2SCC(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)c1 9865444 APVGNRDMEFBGGS-LJQANCHMSA-N 471.608 2.587 0 40 JFAB CN(C)S(=O)(=O)c1cccc(NC2=NN=C(c3cc4c5c(c3)CC(=O)N5CCC4)CS2)c1 9909770 WAHFMQCGFLITKO-UHFFFAOYSA-N 469.592 2.691 0 40 JFAB COc1ccc(OC)c(N2CCCn3c2nc2c3c(=O)n(Cc3ccccc3C)c(=O)n2C)c1 10102306 ZSLCDZYLJDGOEZ-UHFFFAOYSA-N 461.522 2.812 0 40 JFAB COC(=O)C1=C(CS(=O)(=O)c2ccc(OC)c(Cl)c2)NC(=O)N[C@@H]1c1ccc(C)cc1 10273032 YYRWCXBOSFCAMG-LJQANCHMSA-N 464.927 2.912 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nc(-c2cccs2)n[nH]1 12551233 KQPBRHPZKNVDSH-UHFFFAOYSA-N 479.609 2.593 0 40 JFAB Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)NCC(C)(C)N1CCOCC1 12730518 UNFLKWUVTAHBSK-UHFFFAOYSA-N 452.477 2.918 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)OCC(=O)N3CCCc4ccccc43)c2)C[C@H](C)O1 12806244 QOAAXBURHRPFGR-ROUUACIJSA-N 472.563 2.621 0 40 JFAB Cc1nc2ccccc2c(=O)n1NC(=O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O 12814054 BVSZMYZCWJDJGU-UHFFFAOYSA-N 452.470 2.928 0 40 JFAB CCOc1ccc(NC(=O)[C@H](C)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)cc1 12930059 YHGMISOWVNLSAQ-SFHVURJKSA-N 457.596 2.908 0 40 JFAB COc1ccccc1CCNC(=O)COc1ccc2c(c1)OC1(CCN(C(C)=O)CC1)CC2=O 13723669 FPJVAWGSLYHPEW-UHFFFAOYSA-N 466.534 2.779 0 40 JFAB C[C@@H](Sc1nnc(-c2cccnc2)n1C1CC1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 14128527 LDTHRZVZYIMQFD-QGZVFWFLSA-N 498.634 2.689 0 40 JFAB CS(=O)(=O)N1CCC(C(=O)NCc2cn(Cc3ccccc3)nc2-c2ccccc2)CC1 14506515 QILQWHKYYIAINU-UHFFFAOYSA-N 452.580 2.886 0 40 JFAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)N(C)Cc3nc4ccccc4c(=O)[nH]3)cc2)C1 14932770 IWEKODYIZFMGTH-CALCHBBNSA-N 468.579 2.862 0 40 JFAB CCN(CC)S(=O)(=O)c1cc(C)c(C)c(NC(=O)CCN2C(=O)NC3(CCCCC3)C2=O)c1 16145083 HOWHSRKXNWTBRA-UHFFFAOYSA-N 478.615 2.917 0 40 JFAB O=C(NCc1ccc(-n2ccnc2)cc1)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1 19934716 IZDVUNUGHHOUHZ-UHFFFAOYSA-N 456.543 2.870 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3ccccc3OC)CC2)NC(=O)N[C@H]1c1ccc(C)cc1 20560288 LUAZEQAAFXBIFL-DEOSSOPVSA-N 464.566 2.997 0 40 JFAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)N[C@H]1c1ccc(Cl)cc1 20637080 RACYRPGIENXBMK-YADHBBJMSA-N 498.967 2.593 0 40 JFAB O=C(Cn1ccc2cc(Br)ccc21)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 20723278 NQBATWISWYMQQB-NRFANRHFSA-N 484.350 2.915 0 40 JFAB COc1cc(C(=O)OCCOc2ccc(S(=O)(=O)N(C)C)cc2)cc(OC)c1Br 21737706 KIWCWNHJPSJXPT-UHFFFAOYSA-N 488.356 2.952 0 40 JFAB O=C(NCCCN1CCCCC1)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 22913699 PDAANVOEYBEDKO-UHFFFAOYSA-N 484.666 2.799 0 40 JFAB COc1ccc2oc(C(=O)OCC(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)c(C)c2c1 23080104 AXOIQDPEMQBMIV-UHFFFAOYSA-N 488.518 2.566 0 40 JFAB CCS(=O)(=O)N1CCC[C@@H](C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)C1 25767288 TVOPOMVBVZMBPN-HSZRJFAPSA-N 455.624 2.982 0 40 JFAB CS(=O)(=O)Nc1cccc(C(=O)N2CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)c1 29286015 GYBZSFNOQMQGTM-UHFFFAOYSA-N 457.474 2.915 0 40 JFAB O=C(c1ccc(Cl)cc1O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 32991108 XZXQUHGPLJCSLY-UHFFFAOYSA-N 459.749 2.955 0 40 JFAB C[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)NC[C@H]2CCCO2)c1)c1ccc2c(c1)NC(=O)CO2 33118715 PDBMYSSJAGIEAH-CZUORRHYSA-N 493.969 2.619 0 40 JFAB COCCOc1cc(-c2noc([C@@H]3CCCN3Cc3ccc(S(C)(=O)=O)cc3)n2)ccn1 35424845 SUHXJWKQOCLPMP-IBGZPJMESA-N 458.540 2.897 0 40 JFAB biogenic,in-vitro Cc1cc(NC(=O)CNC2(c3ccc(Br)cc3)CC2)n([C@@H]2CCS(=O)(=O)C2)n1 58297211 CJPGPZUWCCTWDD-MRXNPFEDSA-N 467.389 2.531 0 40 JFAB C[C@@H]1[C@@H](NC(=O)CN2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)CCC[C@H]1C 103512359 FQSYPNGGLABKPG-RYRKJORJSA-N 461.550 2.953 0 40 JFAB Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)NCc1cccc2ccccc12 222793243 IGMUNWUWLVHOLA-UHFFFAOYSA-N 454.548 2.864 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O 222867931 UEXKIVMWSWHNSC-MRXNPFEDSA-N 497.564 2.683 0 40 JFAB Cc1cc(O[C@H](C)C(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc(C)c1Cl 224462180 XBCMFNOOJRWRGK-GOSISDBHSA-N 497.013 2.940 0 40 JFAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O 225710798 PJIOVDHQWIQKRY-HSZRJFAPSA-N 487.622 2.987 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1ccc(Cl)c(N(C)S(C)(=O)=O)c1 225972055 CMUMHOJOJMHUKG-UHFFFAOYSA-N 459.977 2.547 0 40 JFAB CCC(C)(C)NC(=O)[C@@H]1N(C2CCCC2)C(=O)[C@H]2[C@H](C(=O)NCc3cccs3)[C@H]3C=C[C@]21O3 245227473 OFTGLLBKGULVDB-FJFBRFEOSA-N 471.623 2.762 0 40 JFAB CCc1ccc(N([C@H](C)C(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)cc1 260912165 AKQZUONNTJKCDB-HZPDHXFCSA-N 452.598 2.684 0 40 JFAB CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(C)o4)c(=O)n32)cc1OCC 408932436 CDAURULFXFNRCX-GUBQRQEFSA-N 468.531 2.717 0 40 JFAB CC[C@H](C)[C@H](NC(=O)C[C@H](c1cc2c(cc1O)OCO2)c1coc2ccccc2c1=O)C(N)=O 524731093 KCDBHFWSXUHIPJ-WXQIDZRNSA-N 466.490 2.766 0 40 JFAB biogenic NC(=O)Cc1csc(NC(=O)CCCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@H]23)n1 604405815 VXVHGMMZASYPGW-OAQYLSRUSA-N 475.530 2.705 0 40 JFAB biogenic O=C(C[C@H]1Cc2c(O)nc(=O)n(CCc3ccccc3)c2NC1=O)Nc1ccc(Cl)cc1 1548338284 AOGVQGKWKUXYIF-OAHLLOKOSA-N 452.898 2.985 0 40 JFAB CC(C)(C)OC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 2139965 BJMBJJIDJJVYHJ-KSZLIROESA-N 475.586 2.809 0 40 JFAB biogenic Cc1cccc(-n2c(SCC(N)=O)nc3ccc(I)cc3c2=O)c1 2232286 UTKCCWFNFZJVOP-UHFFFAOYSA-N 451.289 2.876 0 40 JFAB COC(=O)C1=C(N)Oc2cc(C)n(CCCn3ccnc3)c(=O)c2[C@H]1c1ccc(Cl)cc1 2332322 OCXSJMOJNLTLHG-GOSISDBHSA-N 454.914 2.965 0 40 JFAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)Nc3cc(F)ccc3F)n2N)c1 3295629 SWUGMZDSPROLPP-UHFFFAOYSA-N 496.565 2.698 0 40 JFAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)N3C[C@H](C)O[C@@H](C)C3)CC2)c(C)c1 3419877 KVYDKLGPTTWRTI-SLFFLAALSA-N 480.627 2.580 0 40 JFAB COc1cc(NC(=S)N[C@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5ccco5)n4)CO[C@H]23)cc(OC)c1 5398683 BPAYIEVEUDTLQF-FMWKFLBASA-N 483.550 2.687 0 40 JFAB biogenic,in-vitro CCOC(=O)c1c(NC(=O)COC(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)sc2c1CCCC2 6163598 FHMBMJQATLGVKB-CYBMUJFWSA-N 484.530 2.970 0 40 JFAB CN(C)S(=O)(=O)c1cccc(NC2=NN=C(c3ccc(N4CCCC4=O)cc3)CS2)c1 8726324 ANEYYBOLZFOJTR-UHFFFAOYSA-N 457.581 2.983 0 40 JFAB CCn1c(SCC(=O)NN2C(=O)N[C@@](C)(CCc3ccccc3)C2=O)nnc1-c1ccco1 8746064 YFWRXACYHUDXKN-QFIPXVFZSA-N 468.539 2.625 0 40 JFAB O=C(NCCc1c[nH]c2ccccc12)[C@H]1[C@@H]2C=C[C@@]3(CN(Cc4ccc5c(c4)OCO5)C(=O)[C@@H]13)O2 8878555 UTEXEVRNNFJJAJ-NEGYVOTHSA-N 471.513 2.538 0 40 JFAB CCOC(=O)c1c(C)n(C)c2ccc(OC)c(NC(=O)CN3CCC(C(=O)OCC)CC3)c12 9015599 SVEHDYAFJQSHSP-UHFFFAOYSA-N 459.543 2.886 0 40 JFAB Cc1cccc(C)c1NC(=O)CNC(=O)CCNS(=O)(=O)c1cccc(C(F)(F)F)c1 9337355 HXHCYCSJSHMBJH-UHFFFAOYSA-N 457.474 2.746 0 40 JFAB C[C@@H]1Sc2ccc(C(=O)Nc3ccc(F)c(S(=O)(=O)N4CCOCC4)c3)cc2NC1=O 9337630 VQHJLIINXAIGFF-LBPRGKRZSA-N 465.528 2.532 0 40 JFAB CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nnc(C)n2Cc2ccccc2)C1=O 9451517 BVKJVRQRJNRDHU-HSZRJFAPSA-N 464.551 2.615 0 40 JFAB Cc1ccc(-n2c(SCC(=O)c3c[nH]c(C(=O)N4CCCC4)c3)nnc2N2CCOCC2)cc1 9592522 UGERIFKOMBXXLB-UHFFFAOYSA-N 480.594 2.951 0 40 JFAB CCCCn1c(N)c(N(CCC(C)C)C(=O)COC(=O)c2ccc(CC)cc2)c(=O)[nH]c1=O 9663329 FWRMZHRTUHIJCA-UHFFFAOYSA-N 458.559 2.717 0 40 JFAB C[C@H](C(=O)Nc1ccccc1C(=O)NCc1cccnc1)N(c1ccccc1)S(C)(=O)=O 9668859 PETMSHCJMVFCPS-QGZVFWFLSA-N 452.536 2.805 0 40 JFAB C[C@@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)N(C2CCCC2)[C@@H]2CCS(=O)(=O)C2)C1=O 9876788 RCBGZZITWMKICP-CLOONOSVSA-N 483.590 2.565 0 40 JFAB O=C(CSCc1ccccc1)N1CCN(c2ncnc3c2nnn3-c2ccc(F)cc2)CC1 11665858 YZITTWYOQUUEDR-UHFFFAOYSA-N 463.542 2.932 0 40 JFAB CCN(CC)c1ccc(NC(=O)CN2C[C@H](C(=O)N3CCOCC3)Oc3ccccc32)cc1 12537407 VLMMFIAVYWZYID-HSZRJFAPSA-N 452.555 2.598 0 40 JFAB O=C(NC1CCCCC1)C(=O)N(C[C@@H]1CCCO1)[C@@H](C(=O)NCc1ccco1)c1ccco1 12641357 YORKSPJQSWYEEG-PZJWPPBQSA-N 457.527 2.687 0 40 JFAB COC(=O)c1c(NC(=O)CSc2nnc([C@H]3COc4ccccc4O3)n2N)sc2c1CCC2 12689636 DKNQDYFBRHLJRY-CQSZACIVSA-N 487.563 2.572 0 40 JFAB CCN(C(=O)[C@@H](C)Sc1nc(N)c2c3c(sc2n1)CCCC3)[C@H]1CCS(=O)(=O)C1 12743525 BUTZCWNBMRJQJG-NEPJUHHUSA-N 454.643 2.669 0 40 JFAB CC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1 12979260 XKKIUMQFBLICOY-RDJZCZTQSA-N 452.463 2.584 0 40 JFAB COc1cc(S(=O)(=O)Nc2cccc(S(=O)(=O)NCc3ccco3)c2)ccc1NC(C)=O 13058986 WUIJSDMFDZFCDH-UHFFFAOYSA-N 479.536 2.526 0 40 JFAB COc1ccc(Cl)cc1S(=O)(=O)Nc1cc2c(cc1N1CCCCC1)n(C)c(=O)c(=O)n2C 13364493 OQCGNDZDLGRDBK-UHFFFAOYSA-N 492.985 2.690 0 40 JFAB Cc1cccc(N2CCN([C@H]3CS(=O)(=O)C[C@@H]3S(=O)(=O)c3ccc(Cl)cc3)CC2)c1C 13371970 VFWFARGHWGVISV-VXKWHMMOSA-N 483.055 2.718 0 40 JFAB O=C(CCC(=O)N(CC(=O)NC1CCCC1)c1ccc2c(c1)OCCO2)Nc1nccs1 13501711 KLSUUQYXCKQRFB-UHFFFAOYSA-N 458.540 2.725 0 40 JFAB CC[C@H](C(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1)N(c1ccccc1)S(C)(=O)=O 13685915 GQBPJTWMXUGFHG-GHTZIAJQSA-N 459.568 2.779 0 40 JFAB COc1cc(OC)cc(-c2nnc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)o2)c1 14017807 LZVWXUBYZARUGY-CQSZACIVSA-N 490.513 2.932 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)C(=O)Nc3ccc(C)c(F)c3)CC2)cc1 15975079 SPIRWNUBOOHKPY-QGZVFWFLSA-N 461.559 2.987 0 40 JFAB CS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)nn1 16975165 IWCYPUJQACEJAI-UHFFFAOYSA-N 486.575 2.584 0 40 JFAB COc1ccc(C(=O)NC[C@H](c2ccc(C)o2)N2CCOCC2)cc1S(=O)(=O)NC1CCCC1 17817396 YJMVUPSFQAIMBU-HXUWFJFHSA-N 491.610 2.621 0 40 JFAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc3c(c2)OCO3)cc1OC 20005529 YVERFNMZQSFAHE-LJQANCHMSA-N 484.530 2.961 0 40 JFAB CCCNS(=O)(=O)c1ccc(OCC(=O)NCc2ccc(OC)c(OC)c2)c(Cl)c1 20022963 PRFVJZLOBUKEDG-UHFFFAOYSA-N 456.948 2.741 0 40 JFAB CCCCOc1ccc(S(=O)(=O)N2CCN(c3cc(-n4cccn4)nc(C)n3)CC2)cc1 23144441 OQMYQHKQSHHIRY-UHFFFAOYSA-N 456.572 2.661 0 40 JFAB Cc1nc2c3ccccc3nc(SCC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)n2n1 24528302 VNIIEDOHWWPBCL-UHFFFAOYSA-N 476.562 2.751 0 40 JFAB CCOC(=O)c1c(NC(=O)[C@H](C)Nc2ccc3c(c2)NC(=O)[C@H](C)O3)sc(C(=O)NC)c1C 29694003 VNSSCMZLBFILJY-RYUDHWBXSA-N 474.539 2.751 0 40 JFAB CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)CCc3ccccc3)CC2)o1 31547850 NCEPBXUMQOLBHJ-KRWDZBQOSA-N 462.568 2.995 0 40 JFAB O=C(OCCOc1ccc(F)cc1)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1 32896033 LNDPUGJZEOQDMU-UHFFFAOYSA-N 488.331 2.845 0 40 JFAB Cc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)N1CCN(Cc2ccccc2)CC1 35087613 AOIVCRYYBAHZQY-UHFFFAOYSA-N 457.596 2.503 0 40 JFAB CS(=O)(=O)c1ccc(CN2CCC[C@H]2c2nc(-c3ccc(N4CCOCC4)nc3)no2)cc1 35425331 LGBCRBIHMVDNIW-FQEVSTJZSA-N 469.567 2.709 0 40 JFAB biogenic,in-vitro COC(=O)c1cn([C@H]2CCCC[C@H]2NC(=O)c2cc(OC)c(Br)c(OC)c2)nn1 40152504 JQWNPEBQCPYFQM-OCCSQVGLSA-N 467.320 2.758 0 40 JFAB COc1cccc(-c2cc3c(nc(C)n3[C@H]3CCS(=O)(=O)C3)c(C(=O)NC3=NCCS3)n2)c1 41104882 SRIVDQTWVXKNAC-HNNXBMFYSA-N 485.591 2.608 0 40 JFAB CC[C@@H](c1nnnn1C1CCCC1)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 57641325 VKNZMVNKWCGSIE-FQEVSTJZSA-N 468.558 2.737 0 40 JFAB CCn1nc(C)c2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2CC(=O)Nc1cc(C)ccc1OC 64817692 TWLAXJUJUCGQFF-UHFFFAOYSA-N 479.512 2.831 0 40 JFAB CCCN(C)C(=O)c1cn(CCC)nc1S(=O)(=O)N1CCN(c2ccccc2OCC)CC1 67337079 ATEJFBOBCIGIAO-UHFFFAOYSA-N 477.631 2.685 0 40 JFAB C[C@]1(c2ccc(Cl)c(Cl)c2)NC(=O)N(CN2CCN(CC(=O)N3CCCCCC3)CC2)C1=O 95963366 RVLRMNVCCAPABW-HSZRJFAPSA-N 496.439 2.738 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O 222413361 IDSCXOFMKHKZHS-MRXNPFEDSA-N 496.427 2.687 0 40 JFAB Cc1ccccc1CN(C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C)[C@@H](C)C(=O)NC(C)(C)C 222695949 YPFVJOKJZUGXOH-FQEVSTJZSA-N 488.654 2.940 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 223391086 QBJYCWLXRFUMOP-OAQYLSRUSA-N 475.611 2.631 0 40 JFAB O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)NCCOc1ccc(F)cc1 223988481 WHFIWSASOPVMOA-UHFFFAOYSA-N 486.521 2.987 0 40 JFAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 224072462 ZUDGVPVFWVGEMM-SFHVURJKSA-N 492.617 2.771 0 40 JFAB COc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O 224092240 GRYHUMBYNOQUPH-IBGZPJMESA-N 475.611 2.651 0 40 JFAB CS(=O)(=O)N(CCCC(=O)NCc1ccc(CN2CCOCC2)cc1)c1ccc(F)c(F)c1 224582322 ZETSPXFBZCFQAE-UHFFFAOYSA-N 481.565 2.660 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 224987662 BUSMGSXZDNURDO-LJQANCHMSA-N 475.611 2.713 0 40 JFAB CCOc1cc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)ccc1OC 225501576 KMKNDKNYWGWYRL-UHFFFAOYSA-N 462.568 2.820 0 40 JFAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)NCc1nc(-c2cccc(C)c2)no1 225840881 WOYGGZOMYJBISH-UHFFFAOYSA-N 458.540 2.553 0 40 JFAB O=C1CN(C2CCCC2)Cc2ccccc2OC/C=C\[C@H]2CN1CC[C@H]2CC(=O)N1CC[C@@H](O)C1 253399455 JJJLWTCGDKDKAX-OBRLZCJMSA-N 481.637 2.828 0 40 JFAB Cn1c(CN2CCOCC2)nnc1SCC(=O)N1c2ccccc2S[C@@H]2C=CC=C[C@H]21 408536913 TZCLNFAPXFSAPS-SJLPKXTDSA-N 455.609 2.742 0 40 JFAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1)c1ccc(Cl)cc1 408615719 RLIFDCPELLBKNJ-KRWDZBQOSA-N 465.959 2.654 0 40 JFAB O=C(O)COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc1 409141997 ADJUHMNBKGYRHD-DEDYPNTBSA-N 497.529 2.662 0 40 JFAB C[C@@]12C[C@@H](c3ccccc3O1)[C@H](C(N)=O)C(=O)N2CCNC(=O)Cc1cccc2ccccc12 524732602 DFICMEXBGINQRX-WBWMCNGVSA-N 457.530 2.725 0 40 JFAB Cc1ccccc1C(=O)N1CC2(C1)[C@H](C(=O)N1CCN(C)CC1)c1ccccc1C(=O)N2C(C)C 1549166168 ASGUTFCTEMIMJT-DEOSSOPVSA-N 474.605 2.612 0 40 JFAB O=C(CN1CCC[C@@]2(CC=CCOc3ccccc3C(=O)NCCNC2=O)C1)Nc1cccc(F)c1 2037879354 QPWGEZJHSVXYRV-MHZLTWQESA-N 494.567 2.731 0 40 JFAB Cn1c(=O)c2c(nc(N3CCCCC3)n2CCSc2nc3ccccc3s2)n(C)c1=O 2386144 DPYCWARASYONDZ-UHFFFAOYSA-N 456.597 2.826 0 40 JFAB CCOC(=O)c1c(NC(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)sc2c1CCC2 2634215 UXKWYGOWRATYCK-UHFFFAOYSA-N 469.519 2.765 0 40 JFAB O=C(COC(=O)Cc1c(F)cccc1Cl)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 2657454 SCLXQYXVMYAPBI-UHFFFAOYSA-N 454.907 2.988 0 40 JFAB O=C(N[C@H]1CO[C@@H]2[C@@H](n3nnnc3Oc3ccccc3)CO[C@H]12)c1ccc(C(F)(F)F)cc1 4259684 PFYWRPZRZAWGSS-WNRNVDISSA-N 461.400 2.622 0 40 JFAB biogenic,in-vitro CCC[C@H](C(=O)NC1CCCCC1)N(C[C@@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1 4400526 LMAVNIGBPQYFML-RBBKRZOGSA-N 497.633 2.729 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)[C@@H]2CC(=O)N(CCc3ccccc3)C2)c1 9544804 OQSNAQVZPYBVER-LJQANCHMSA-N 473.595 2.755 0 40 JFAB Cc1cc(C)n2nc(SCC(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)nc2n1 9632314 GWBQDXPLLDJOSX-UHFFFAOYSA-N 460.585 2.647 0 40 JFAB C[C@H](NC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc12)C12CC3CC(CC(C3)C1)C2 9670237 VWLQDATVRNUGFA-BTVKBFDZSA-N 499.633 2.884 0 40 JFAB CCCCc1ccc(-n2c(C)c(C)n3c4c(=O)n([C@@H](C)C(=O)OC)c(=O)n(C)c4nc23)cc1 9713014 POYOHPCSYJQVAY-INIZCTEOSA-N 451.527 2.832 0 40 JFAB CCn1c(SCC(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)nc2ccccc21 9714247 OIBGETRWDQBCQW-UHFFFAOYSA-N 490.607 2.817 0 40 JFAB O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccccc1 9861612 ZJIPRURVCYVDPS-DEOSSOPVSA-N 495.576 2.700 0 40 JFAB CCn1c(COC(=O)COc2cc(C)cc(C)c2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 10317959 KKQUKGJWUIIJML-UHFFFAOYSA-N 487.578 2.816 0 40 JFAB Cc1ccc(NC(=O)CNc2cc(S(=O)(=O)N3CCOCC3)ccc2NC[C@@H]2CCCO2)cc1 12524998 ZCCRBPFFRJVYNR-FQEVSTJZSA-N 488.610 2.657 0 40 JFAB CNS(=O)(=O)c1cc(NS(=O)(=O)c2c(F)cc(F)cc2Br)ccc1C 12605781 DKYCFUCNSRLXSS-UHFFFAOYSA-N 455.302 2.745 0 40 JFAB O=C(CN1C(=O)CCOc2ccccc21)N1CCN(Cc2ccc(Br)s2)CC1 12761513 OAXVLKXAIOEPJM-UHFFFAOYSA-N 464.385 2.971 0 40 JFAB Cc1ccc(NC(=O)CN(Cc2ccco2)[C@@H]2CCS(=O)(=O)C2)cc1I 12799911 HPUFHJPOPDCRMD-OAHLLOKOSA-N 488.347 2.820 0 40 JFAB CCOC(=O)Cc1nnc(SCC(=O)NCc2ccc(C(=O)OC)cc2)n1Cc1ccccc1 12900399 BOAPCQPGGQXMST-UHFFFAOYSA-N 482.562 2.627 0 40 JFAB COCCNS(=O)(=O)c1ccc(C(=O)NCCSc2ccc(Br)cc2)cc1 13006277 XZLUOAZXLDABQE-UHFFFAOYSA-N 473.414 2.896 0 40 JFAB CSc1nc2nc(C)c(CC(=O)N3C[C@H](C(=O)N4CCCCC4)Oc4ccccc43)c(C)n2n1 13121322 QWUUVPHGSAUDJA-HXUWFJFHSA-N 480.594 2.812 0 40 JFAB COC(=O)c1ccc(CNC(=O)[C@@H](CCSC)NS(=O)(=O)c2ccc(Cl)cc2)cc1 13137416 VHEJYCAENXZRNV-GOSISDBHSA-N 471.000 2.843 0 40 JFAB CCOC(=O)C1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(OCC)c(Cl)c3)C2)CC1 13567124 ZCTJQLGMQUVEFV-QGZVFWFLSA-N 487.018 2.941 0 40 JFAB CCOC(=O)c1ccc(NC(=O)[C@@H]2C[C@H]([C@@H](C)O)N[C@@]23C(=O)Nc2c(C)cc(C)cc23)cc1 16027080 VLLZQAAEDQPPCC-FRHHFWFFSA-N 451.523 2.625 0 40 JFAB biogenic CCOc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2cccc(F)c2)cc1 17315198 FXAQWRFOYDOIFH-UHFFFAOYSA-N 496.524 2.503 0 40 JFAB Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)N3CCN4CCC[C@@H]4C3)cc2c1 19220928 NGGZVTMQNDYRRX-ZJSXRUAMSA-N 455.566 2.741 0 40 JFAB CN(C)S(=O)(=O)c1ccc(CNC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccccc2)cc1 20030606 MOSJGFPAWVASRG-UHFFFAOYSA-N 493.651 2.577 0 40 JFAB COc1ccccc1NS(=O)(=O)c1ccc(O)c(NC(=O)CN2C(=O)[C@@H](C)Oc3ccccc32)c1 22196929 XVWALKMWZZNCED-OAHLLOKOSA-N 497.529 2.954 0 40 JFAB CN1CCN([C@H](CNC(=O)C(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccsc2)CC1 22766312 FGSJAXGLLXABDA-QGZVFWFLSA-N 456.490 2.690 0 40 JFAB Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)N3CCN([C@@H]4CCS(=O)(=O)C4)CC3)cc12 23957259 ONJBFWJKJIIYKO-GOSISDBHSA-N 476.599 2.539 0 40 JFAB O=C(NCCN1CCCCCC1)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 26113431 JTWXYUMXUQAYJD-QHCPKHFHSA-N 457.596 2.776 0 40 JFAB COC(=O)c1ccc(CN(C)C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(C)s3)C2)cc1 30205444 GWMPPRPOORRLFF-SFHVURJKSA-N 450.582 2.902 0 40 JFAB Cc1ccc(C)c(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)S(C)(=O)=O)c1 30758550 FGFURYPVHPAXES-UHFFFAOYSA-N 488.591 2.904 0 40 JFAB C[C@@]12CCC(=O)N1c1ccccc1C(=O)N2CC(=O)Nc1cccc(C(=O)NCC(F)(F)F)c1 31474002 OPYUGJZWYPLXRO-QFIPXVFZSA-N 474.439 2.916 0 40 JFAB CC(C)Oc1ccc(CNC(=O)Cn2c(=O)nc3n2C(=O)N(c2ccc(Cl)cc2)C3)cc1 49546999 XDMFOKMSYOMPPO-UHFFFAOYSA-N 455.902 2.790 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3cccc(OC)c3)CC2)NC(=O)N[C@@H]1c1cccc(OC)c1 57414767 MUOWMNPHKWYDBH-XMMPIXPASA-N 480.565 2.697 0 40 JFAB Cc1cc(-n2c(=O)c3sccc3n(CC(=O)NCc3ccc4c(c3)OCO4)c2=O)ccc1F 57494585 FDFOWDHNXVWXMT-UHFFFAOYSA-N 467.478 2.707 0 40 JFAB CC(C)C[C@H](C(=O)Nc1nc(-c2c[nH]c(C(N)=O)c2)cs1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O 102020813 SFOQRBIETOXIGZ-GRDNDAEWSA-N 455.540 2.542 0 40 JFAB O=C(O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 102330589 GCCCUBMMAKJUAO-QPAOKJHLSA-N 452.532 2.895 0 40 JFAB CC(C)C[C@@H](C(=O)O)N1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5cccnc5)[C@H]34)[C@@H]2C1=O 217625627 BDHMULYMCDXLER-WKTYNKDSSA-N 499.614 2.804 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 222952242 IYAIHTXVMQVTCA-GOSISDBHSA-N 463.575 2.762 0 40 JFAB COC(=O)CSc1nnc(NC(=O)[C@@H](C)N(c2ccc(C)c(Cl)c2)S(C)(=O)=O)s1 223362119 RSXKFJIXRJNPHI-SNVBAGLBSA-N 479.005 2.558 0 40 JFAB CS(=O)(=O)N(CC(=O)NCc1cccc(CN2CCOCC2)c1)c1ccc(C(F)(F)F)cc1 224744394 MYFBNIHRANMYED-UHFFFAOYSA-N 485.528 2.620 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 224859520 WNFQIPSWWZFPQV-INIZCTEOSA-N 467.538 2.674 0 40 JFAB Cc1cc(=O)[nH]c(-c2cccc(NC(=O)COc3ccc(S(=O)(=O)NC4CC4)cc3C)c2)n1 226053948 RZHYDRWMNGVVRF-UHFFFAOYSA-N 468.535 2.512 0 40 JFAB CC(C)CCN1C(=O)[C@@H]2[C@@H](C(=O)NC3CCCCC3)[C@@]3(C)C=C[C@@]2(O3)[C@H]1C(=O)NC(C)(C)C 245230296 OUEYSXIPPYPTFG-OCMFYPDISA-N 459.631 2.937 0 40 JFAB CN1CCN(C(=O)C[C@H]2CN(C(=O)Cc3ccccc3F)CC[C@@H]2Oc2ccccc2)CC1 257232928 GMZNBYLRSRASBP-URXFXBBRSA-N 453.558 2.828 0 40 JFAB CN(CC(=O)N1C[C@H](C(=O)NCc2ccccc2)Oc2ccccc21)S(=O)(=O)c1ccc(F)cc1 260828121 LDNPGIHQWSODQW-HSZRJFAPSA-N 497.548 2.557 0 40 JFAB COc1ccc(CN(C(=O)CN(c2cccc(F)c2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1 260899352 NYORJSAADGTZHV-GOSISDBHSA-N 493.601 2.790 0 40 JFAB CC1CCN(S(=O)(=O)c2ccc(OCC(=O)N3CCN(Cc4ccccc4)CC3)cc2)CC1 408620810 JWSPBMXTYCDSDB-UHFFFAOYSA-N 471.623 2.830 0 40 JFAB CC(=O)c1cccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2nnc(C)s2)C3=O)c1 408683554 IIXHTWIFWCXQSD-UHFFFAOYSA-N 464.459 2.645 0 40 JFAB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3ccc(OC)cc3OC)c2=O)=N1 409030199 CSAOPYADVKDXPI-WLJFKGHSSA-N 464.543 2.816 0 40 JFAB CCOC(=O)c1ccc(NC(=O)CSc2nc(=Nc3ccccc3)nc(N3CCOCC3)[nH]2)cc1 409388571 DSNIBHGOMPNEFV-UHFFFAOYSA-N 494.577 2.781 0 40 JFAB C[C@@H](Cc1cnccn1)NC(=O)CN1CCC2(CCCCc3ccccc3OCCNC2=O)CC1 643558525 OJFIDXZFAFZXBP-NRFANRHFSA-N 479.625 2.528 0 40 JFAB O=C(c1cnn2ccccc12)N1CCO[C@]2(C1)C(=O)N(Cc1cccnc1)C[C@@H]2c1ccccc1 1565555479 BFAXFYFUYALFBM-KCWPFWIISA-N 467.529 2.767 0 40 JFAB O=C(Cn1cnc2c(cnn2-c2ccc(Br)cc2)c1=O)Nc1ccc2c(c1)OCCO2 1775966737 WTYDXZBAAFZWTR-UHFFFAOYSA-N 482.294 2.755 0 40 JFAB CC(=O)c1cccc(S(=O)(=O)N(Cc2cc3c(C)cc(C)cc3[nH]c2=O)C[C@H]2COCCO2)c1 1335314 DZQXVCDHEDJANB-NRFANRHFSA-N 484.574 2.954 0 40 JFAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1nnnn1C1CCCC1)C[C@@H]1CCCO1)OCO3 1375715 DPIVWUKGBNLHEE-SFHVURJKSA-N 452.515 2.540 0 40 JFAB COCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2c2cccc(OC)c2OC)C1=O 2103287 SDFRTTRDMPNQHP-GBXCKJPGSA-N 463.534 2.907 0 40 JFAB biogenic O=C(c1ccco1)N1CCN(C(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2)CC1 3218053 LWUZPEPZAGLBKB-UHFFFAOYSA-N 457.483 2.818 0 40 JFAB COCCNC(=S)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 6239047 WPKYPRRMNDHKCE-UHFFFAOYSA-N 483.546 2.551 0 40 JFAB CCCOc1ccc(N2C(=O)C(=O)N(CC(=O)Nc3ccc(C(=O)NC)cc3)C2=O)cc1OCCC 8756978 DDWCAXVCJSXAPC-UHFFFAOYSA-N 496.520 2.558 0 40 JFAB Cc1csc(CC(=O)N2CCN(C(=O)c3cccc(S(=O)(=O)N(C)c4ccccc4)c3)CC2)n1 8853341 NIBFOAXZNIWLBQ-UHFFFAOYSA-N 498.630 2.804 0 40 JFAB Cc1ccc(C)c(N2CCN(C(=O)CCCc3nnc4n(C)c(=O)c5sccc5n34)CC2)c1 9118926 HEOCXRSZMVIXTN-UHFFFAOYSA-N 464.595 2.931 0 40 JFAB C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)OCC(=O)Nc1ccc(Br)cc1F)C2=O 9126542 RULYBMNLNURICW-JEOXALJRSA-N 470.295 2.571 0 40 JFAB O=C1Cc2cc(-c3csc(NC(=O)c4ccc(S(=O)(=O)N5CCOCC5)cc4)n3)ccc2N1 9156461 XARRELWSCQMZJX-UHFFFAOYSA-N 484.559 2.578 0 40 JFAB C[C@@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)CC(=O)N3)cc1 9220067 DKNDCISYJSFJLH-HUUCEWRRSA-N 463.581 2.934 0 40 JFAB CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O 9332368 QEUQCYFCAJLSKJ-SFTDATJTSA-N 462.506 2.570 0 40 JFAB biogenic O=C(CSC1=NS(=O)(=O)c2cc(Cl)ccc2N1)N1CCN(c2ccccc2)CC1 9708784 KSYCSPHNBCVNMK-UHFFFAOYSA-N 450.973 2.892 0 40 JFAB O=C(NCC[C@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1)C(=O)NCc1cccs1 9747602 OXXAFGPBFCVPTN-MRXNPFEDSA-N 470.016 2.767 0 40 JFAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1[C@H]1Nc2ccccc2C(=O)N1C[C@@H]1CCCO1 9754039 WXUNQNUQKUULBZ-SIFCLUCFSA-N 464.975 2.950 0 40 JFAB CCOC(=O)c1ccc(N2CCN(C(C)=O)CC2)c(NC(=O)c2ccc(OC)c(OC)c2)c1 9933672 IEIQEBVECDMNJX-UHFFFAOYSA-N 455.511 2.801 0 40 JFAB O=C(OCN1C(=O)c2ccccc2C1=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 9963865 XPABQTAXYYPRNQ-UHFFFAOYSA-N 476.510 2.844 0 40 JFAB CCOc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(C(=O)OC)Nc3nnnn32)ccc1O 10231964 CRKMSPFSASZADP-SFHVURJKSA-N 455.858 2.756 0 40 JFAB CN(c1ccc(OCC(=O)OCc2cc(=O)n3ccsc3n2)cc1)S(=O)(=O)c1cccs1 10382238 CCIYQGQJBHOLCT-UHFFFAOYSA-N 491.572 2.765 0 40 JFAB COc1ccc(-c2nc(SCC(=O)Nc3ccc(C)cc3)c3c(=O)n(C)c(=O)n(C)c3n2)cc1 11758127 YMOQUQPZBVRQMG-UHFFFAOYSA-N 477.546 2.742 0 40 JFAB O=C(OCc1cc(=O)n2cc(Br)ccc2n1)[C@@H]1CCCN1C(=O)c1cccs1 12565582 AZWSPHWOAXWCFW-AWEZNQCLSA-N 462.325 2.867 0 40 JFAB Cc1ccc(S(=O)(=O)N[C@H](C)C(=O)N(CC(=O)NC2CCCC2)Cc2ccc(F)cc2)cc1 12644969 OBQBTHLLALVLRV-GOSISDBHSA-N 475.586 2.889 0 40 JFAB CCOC(=O)C1=C(C)N([C@@H]2CCS(=O)(=O)C2)C(=O)N[C@H]1c1ccccc1Br 12856657 OZXGMUGDVGFPFB-WBMJQRKESA-N 457.346 2.540 0 40 JFAB CCCn1nc(C(=O)OCC2=C(C(=O)OCC)[C@H](c3ccccc3)NC(=O)N2)c2ccccc2c1=O 12922490 IHDSIJLPMCZFGY-NRFANRHFSA-N 490.516 2.835 0 40 JFAB CCOc1ccc(NC(=O)CSc2nnc(C3CC3)o2)cc1S(=O)(=O)N1CCCC1 12984012 FFFXTXJOFXLAQJ-UHFFFAOYSA-N 452.558 2.861 0 40 JFAB O=C(Nc1nnc(-c2ccccc2)o1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 13014093 WPFKUKMMVLWCTL-UHFFFAOYSA-N 470.507 2.547 0 40 JFAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CCCC(=O)NCCN(C)C 13896501 PPQKQXWMUFXNBI-UHFFFAOYSA-N 456.543 2.743 0 40 JFAB CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O 14571350 DCWOYYRKGSRYIY-HOTGVXAUSA-N 456.930 2.656 0 40 JFAB COC(=O)[C@@H]1Cc2ncn(Cc3ccc(OC)cc3)c2CN1S(=O)(=O)c1cccc2cccnc12 15676415 FBNPVWBVISTJTL-NRFANRHFSA-N 492.557 2.777 0 40 JFAB biogenic,in-vitro COC(=O)c1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCN2CCOCC2)cc1 16750966 YUGFONUXCIOUQH-NRFANRHFSA-N 466.465 2.596 0 40 JFAB C[C@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)OCCOc2ccc(S(N)(=O)=O)cc2)cc1 19352236 ZBZFFTOKDYHTRK-HDICACEKSA-N 490.578 2.738 0 40 JFAB Cc1ccc2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(Cc4ccccc4)CC3)c(=O)[nH]c2c1 19940607 YXEVKCONWVZBMD-OZXSUGGESA-N 499.619 2.909 0 40 JFAB COCCNS(=O)(=O)c1ccc(OCC(=O)N[C@H](C)c2ccc(OC)cc2)c(Cl)c1 20023213 IJCHCIIXUDQFPW-CQSZACIVSA-N 456.948 2.530 0 40 JFAB C[C@@H]1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1 20098158 DQMISPDRRLOTEF-HXUWFJFHSA-N 477.652 2.756 0 40 JFAB CS(=O)(=O)N1C[C@@H](C(=O)Nc2ccccc2C(=O)NCCc2ccccc2)Oc2ccccc21 20109006 QYCSTHDKTOCJTO-QHCPKHFHSA-N 479.558 2.825 0 40 JFAB C[C@H](C(=O)NCc1ccccn1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3cnccn3)[C@@H](C)[C@@H]2[C@H]1O 20466949 AYDKLVIMJUGXBS-WRDAWAIASA-N 465.598 2.746 0 40 JFAB biogenic,in-vitro O=C(NCCc1ccc(S(=O)(=O)N2CCCCC2)cc1)C(=O)Nc1ccc(Br)cc1 22228937 ZYWXWVHZMZBJFF-UHFFFAOYSA-N 494.411 2.921 0 40 JFAB CN(Cc1ccc(-c2ccc(Br)cc2)o1)C(=O)CN1CCN(CC(=O)NC2CC2)CC1 22800228 CXUSOLVFUGJFBI-UHFFFAOYSA-N 489.414 2.564 0 40 JFAB CN(C)S(=O)(=O)c1ccc(O)c(NC(=O)C2CCN(C(=O)/C=C/c3ccccc3)CC2)c1 23100426 ICHJRIQPAGZHPA-DHZHZOJOSA-N 457.552 2.533 0 40 JFAB CC(C)C(=O)N1CCC(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)c2)CC1 23132272 HMMIHPMMKQZOKT-HOTGVXAUSA-N 486.034 2.515 0 40 JFAB O=c1[nH]c(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)nc2scc(-c3ccco3)c12 23956235 GZAZDRQZJAUZOR-UHFFFAOYSA-N 470.576 2.892 0 40 JFAB O=C(Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1)c1ccc(Cn2cncn2)cc1 24936010 QSSCSCNLAUXIPT-UHFFFAOYSA-N 468.564 2.973 0 40 JFAB COc1ccc(-c2nnn(C3CCN([C@@H]4CC(=O)N(c5ccccc5Cl)C4=O)CC3)n2)cc1OC 25174552 JHBCYPXPFONMBK-LJQANCHMSA-N 496.955 2.980 0 40 JFAB CCOC(=O)c1ccc(N2CCN(C(=O)[C@H](C)NC(=O)Cc3cccc4ccccc34)CC2)nc1 30436393 UPWABMQJPCLMNZ-IBGZPJMESA-N 474.561 2.808 0 40 JFAB COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCC(=O)NC(=O)Nc2ccc(C)cc2C)C(C)C)c1 39190641 ACOJYKPELVKXKG-QFIPXVFZSA-N 485.537 2.967 0 40 JFAB Cc1ccc(S(=O)(=O)N[C@H](CC(C)C)C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1 40040029 HXXZYJZRSVQZOF-LJQANCHMSA-N 453.605 2.767 0 40 JFAB CC(=O)Nc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(Nc4ccc(F)cc4)[nH]c(=O)c32)cc1 40399647 FUCIFRXDJVDKBM-MRXNPFEDSA-N 450.430 2.676 0 40 JFAB COC(=O)[C@H](CC(C)C)NC(=O)CCCNC(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1 46086735 IBRFDVNKMQNOGU-FQEVSTJZSA-N 461.603 2.704 0 40 JFAB COC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1 48309690 ODCSQKGVEQRVBS-FQEVSTJZSA-N 460.527 2.740 0 40 JFAB COc1cc2c(cc1OC)CC(=O)N(CC(=O)Nc1n[nH]c(Cc3ccc(F)cc3)n1)C=C2 96231894 KAEACGAFUHUBPX-UHFFFAOYSA-N 451.458 2.546 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3C(=O)NC(C)C)CC2)cc1 106222609 SLJJJPKPUAGHME-UHFFFAOYSA-N 459.568 2.873 0 40 JFAB C[C@@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C 118913700 RFDAIACWWDREDC-WFMGBNTASA-N 465.631 2.565 0 40 JFAB O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2Cl)C1)Nc1ccc(F)cc1 139087375 SXIFCVYMJCRKPH-LLVKDONJSA-N 468.268 2.808 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 223786241 RTLBKUCLGVVNNJ-OAHLLOKOSA-N 469.966 2.799 0 40 JFAB COc1cc(N(CC(=O)Nc2ccc(N3CCOCC3)cc2)S(C)(=O)=O)c(OC)cc1Cl 225009192 YHZBQPRFLIQIFY-UHFFFAOYSA-N 483.974 2.599 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CCc2cc(S(=O)(=O)N(C)C)ccc2OC)cc1 225560619 DJVRJQXARWQCQS-UHFFFAOYSA-N 497.639 2.547 0 40 JFAB Cc1cc(=O)[nH]c(-c2cccc(NC(=O)C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)c2)n1 226046489 GDFLPQXMBAODDU-UHFFFAOYSA-N 470.526 2.924 0 40 JFAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NC[C@@H]3COc4ccccc4O3)Oc3ccccc32)cc1 260893011 FZSRWSHUSAOEAF-HOYKHHGWSA-N 496.541 2.608 0 40 JFAB CCOC(=O)C1CCN(C(=O)c2ccc(N(C)S(=O)(=O)c3ccc(OC)c(OC)c3)cc2)CC1 408544238 BOHYFEQGLSVDIK-UHFFFAOYSA-N 490.578 2.944 0 40 JFAB Cc1ccc(S(=O)(=O)Oc2ccc(C(=O)COC(=O)[C@H]3[C@H]4C(=O)O[C@H]5C[C@H]3C[C@@H]54)cc2)cc1 408671891 UJHWYUBLKLJOCO-AFDQJQDHSA-N 470.499 2.686 0 40 JFAB COCCNC(=O)C[C@@H]1CCN2C[C@@H]1C=CCOc1ccccc1CN(C1CCC1)CC2=O 958317719 HOYJSEUHMQUBBE-SFTDATJTSA-N 455.599 2.607 0 40 JFAB COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc4ccccc4oc3=O)cc2)nc(OC)n1 1772161 PDQVHBZMGDUBOP-UHFFFAOYSA-N 482.474 2.653 0 40 JFAB CCOC(=O)c1sc(NC(=S)NC(=O)c2cccc(S(=O)(=O)N(C)C)c2)cc1C 3262445 DVLOBHUKPGGMKA-UHFFFAOYSA-N 455.583 2.610 0 40 JFAB C[C@@H](OC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)C(=O)NCc1ccc2c(c1)OCO2 3532283 PEXXVYLXOFBYQF-OAHLLOKOSA-N 463.490 2.713 0 40 JFAB CCOC(=O)CC[C@H](NC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1)C(=O)OCC 4775699 UOXZZAHKLIZDEJ-FQEVSTJZSA-N 476.551 2.801 0 40 JFAB CCOc1ccccc1N(CC(=O)NC(C)(C)C)C(=O)Cn1nnc(-c2ccc(F)cc2)n1 6631360 VPGDOZSJAXVSFF-UHFFFAOYSA-N 454.506 2.826 0 40 JFAB COc1ccccc1CNC(=O)C(=O)NC[C@@H](c1ccco1)S(=O)(=O)c1ccc(C)cc1 8601317 GCLSSWQVYWRNLV-NRFANRHFSA-N 456.520 2.544 0 40 JFAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3ccccc3C(=O)NCc3ccco3)C2=O)cc1 8940504 GJZBCFVDKVZWOD-RUZDIDTESA-N 476.489 2.624 0 40 JFAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1nnc(-c2ccccc2F)n1C 9120115 OQRRSKBLMAWNMO-UHFFFAOYSA-N 479.559 2.611 0 40 JFAB CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCc1nc2ccccc2c(=O)[nH]1 9263201 JDXFCHUFALKRGC-UHFFFAOYSA-N 464.551 2.694 0 40 JFAB NC(=O)c1nc(-c2cc(Br)ccc2O)nc2c1[nH]c(=O)n2-c1ccc(Cl)cc1 9407962 IRXOWNGFFYPLLK-UHFFFAOYSA-N 460.675 2.996 0 40 JFAB COc1ccc(-n2nnc3c(=O)n(CC(=O)Nc4ccc(C)c(Cl)c4)cnc32)cc1OC 9517862 YMIACAJIFWFLAV-UHFFFAOYSA-N 454.874 2.595 0 40 JFAB CCOC(=O)C1=C(Cn2nnc(-c3cccc(OC)c3)n2)NC(=O)N[C@H]1c1ccc(Cl)cc1 9588756 KREFJQQFZXOCST-IBGZPJMESA-N 468.901 2.873 0 40 JFAB O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)N1CCN(C(=O)c2cccs2)CC1 9671897 YEGXLOVHILURMW-UHFFFAOYSA-N 488.569 2.528 0 40 JFAB CCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Cl)c1OCC(=O)Nc1ccccc1F 9972649 IYXMJBQCOZVONN-UHFFFAOYSA-N 477.901 2.810 0 40 JFAB CC(=O)Nc1cccc(C(=O)O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1 10585308 ZQIITTOMIDUQNH-OAHLLOKOSA-N 459.524 2.614 0 40 JFAB Cc1cc(O)nc(-n2nc(-c3cccs3)cc2NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)n1 11854456 TUEWJHDILDLNNJ-UHFFFAOYSA-N 484.563 2.907 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1ccc2c(c1)OCCCO2 12568299 VUJXDEYBUSVGCR-UHFFFAOYSA-N 494.591 2.608 0 40 JFAB C[C@H]1CCC[C@@H](C)N1C(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl 12586771 IBWVGEZQGLJSDY-OKILXGFUSA-N 493.409 2.961 0 40 JFAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Nc2ccc(OC)c(S(=O)(=O)N(C)C)c2)c1C 12610228 IXAXDBLPABZSNR-CQSZACIVSA-N 451.545 2.750 0 40 JFAB Cc1csc(CC(=O)N2CCN(CC(=O)N[C@@H](c3ccc4c(c3)OCCCO4)C(C)C)CC2)n1 12684175 VZLLDNBSLLGVLB-RUZDIDTESA-N 486.638 2.813 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCC(C(=O)N4CCCCCC4)CC3)C2)cc1 12790081 BLUBNQIDZYHALD-NRFANRHFSA-N 491.654 2.737 0 40 JFAB CCOC(=O)C1=C(C)N([C@H]2CCS(=O)(=O)C2)C(=O)N[C@@H]1c1ccccc1Br 12856651 OZXGMUGDVGFPFB-BLLLJJGKSA-N 457.346 2.540 0 40 JFAB C[C@H](OC(=O)c1ccc(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)cc1)C(=O)Nc1ccc(C(N)=O)cc1 12873111 PYZWTSMOEDBCTP-ZACQAIPSSA-N 487.578 2.636 0 40 JFAB CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(OC)cc2)C1)C(=O)Nc1nccs1 13629666 MMEKXAOIGMUOLB-FCEWJHQRSA-N 494.639 2.722 0 40 JFAB CC[C@H](C)N1C(=O)[C@@H]2[C@@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O 16024885 XZIVEQWPLWUYGI-GVPVYCASSA-N 453.926 2.807 0 40 JFAB Cc1cc(N2CCN(C(=O)CCNS(=O)(=O)c3ccc(C)c(C)c3)CC2)nc(C(C)C)n1 16103597 JRLIABPUUAQRPB-UHFFFAOYSA-N 459.616 2.542 0 40 JFAB C[C@@H](OC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)C(=O)Nc1sccc1C(N)=O 17038736 YOSBRHNMTMGOFY-CQSZACIVSA-N 479.580 2.596 0 40 JFAB COc1cc(/C=C/C(=O)OCC(=O)N2CCN(Cc3ccccc3)CC2)cc(OC)c1OC 18267535 ONMMPQUMHOISOU-MDZDMXLPSA-N 454.523 2.613 0 40 JFAB O=C(O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(I)cc1 19203406 MVLKUOWQUKEMEY-MRXNPFEDSA-N 470.288 2.747 0 40 JFAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(NS(C)(=O)=O)c(Cl)c3)cc2)n1 22529939 RKQFLWIRPOQUGG-UHFFFAOYSA-N 495.970 2.863 0 40 JFAB CC(=O)N1CCN([C@H](c2cccc(Br)c2)c2sc3nc(C)nn3c2O)CC1 22627467 JEUATZDRESXYGK-OAHLLOKOSA-N 450.362 2.821 0 40 JFAB Cc1cc(C)c(NC(=O)CSc2nc(=O)n(CCN3CCOCC3)c3c2CCC3)c(C)c1 22908910 SZWWIWXVLMBQRG-UHFFFAOYSA-N 456.612 2.720 0 40 JFAB O=C(CSc1nc(=O)n(CCCN2CCOCC2)c2c1CCCC2)Nc1ccc(F)cc1 22909235 ZLJMCVBFTHALAC-UHFFFAOYSA-N 460.575 2.714 0 40 JFAB COc1ccc(OC)c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c1 24018568 CJMQVOIBXHSFOX-UHFFFAOYSA-N 475.567 2.577 0 40 JFAB CCOC(=O)Cc1nnc(SCc2nc(N)nc(Nc3ccccc3)n2)n1Cc1ccco1 24176298 BBDDKHNQKVXQBY-UHFFFAOYSA-N 466.527 2.828 0 40 JFAB CC(C)(C)OC(=O)N1CCc2nc(NC(=O)CCN3C(=O)NC4(CCCC4)C3=O)sc2C1 29568985 PSJPBPXWJSOHCN-UHFFFAOYSA-N 463.560 2.630 0 40 JFAB O=C(NCc1ccc(CN2CCOCC2)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 29882382 QAHTZAUOIPAFMV-OAQYLSRUSA-N 492.041 2.889 0 40 JFAB CCCn1c(=O)[nH]c(=O)c2c(C(=O)NCc3cccc(CN4CCCC4)c3)cc(C3CC3)nc21 29907725 KVTMSOAMXUPYHB-UHFFFAOYSA-N 461.566 2.898 0 40 JFAB C[C@]12CCC(=O)N1c1ccccc1C(=O)N2CC(=O)Nc1cccc(-c2nnnn2C2CC2)c1 31474032 AEGUXNBMGSVWRN-XMMPIXPASA-N 457.494 2.613 0 40 JFAB CCOC(=O)c1c(NC(=O)CN2C(=O)C(=O)N(c3ccc(OC)cc3)C2=O)sc(C)c1CC 32736635 CTCKIQBZKCZUSL-UHFFFAOYSA-N 473.507 2.738 0 40 JFAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)CNC(=O)c1ccc(Br)cc1 32939995 WDWWFSJDIGYSTN-UHFFFAOYSA-N 465.300 2.727 0 40 JFAB CS(=O)(=O)c1ccc(CN2CCC[C@H]2c2nc(-c3ccnc(N4CCOCC4)c3)no2)cc1 35424648 DOIAVKZXMVVLAU-FQEVSTJZSA-N 469.567 2.709 0 40 JFAB biogenic,in-vitro C[C@@H]1Oc2ccc(NC(=O)c3ccc(Br)c(S(=O)(=O)N(C)C)c3)cc2NC1=O 39995722 HNFFTDGCWXEGEW-JTQLQIEISA-N 468.329 2.671 0 40 JFAB Cn1c(=O)c2c(nc(CN3CCN(c4ccc(F)cc4)CC3)n2Cc2cccc(Cl)c2)n(C)c1=O 57111070 LSOSCNRKONLFLO-UHFFFAOYSA-N 496.974 2.597 0 40 JFAB Cc1ccc(-n2c(=O)c3sccc3n(CC(=O)NCc3ccc4c(c3)OCO4)c2=O)cc1C 57491245 AYBJHMFAUUGNHZ-UHFFFAOYSA-N 463.515 2.876 0 40 JFAB CC(C)C[C@@H](NC(=O)[C@@H]1CC(=O)N(Cc2cccc(C(F)(F)F)c2)C1)C(=O)Nc1cc[nH]n1 72272344 XQAUWWSVRUQJTL-NVXWUHKLSA-N 465.476 2.947 0 40 JFAB COc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(C(C)(C)C)cc3)C2)c(OC)c1 139038356 RAFAZPZYXNWPHQ-KRWDZBQOSA-N 497.548 2.677 0 40 JFAB CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 222914633 RQPCYWQEKHFCJC-GOSISDBHSA-N 463.575 2.578 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 223230759 HVYTTZUHZMIQCG-OAQYLSRUSA-N 463.575 2.925 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 223576862 DBZWQDXQPYBYAO-MRXNPFEDSA-N 467.538 2.593 0 40 JFAB CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 224067717 YPTIIXYWWLBTDF-FQEVSTJZSA-N 459.612 2.665 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 224763189 ZRXJTMMSWHXLBA-QGZVFWFLSA-N 481.565 2.983 0 40 JFAB Cn1c(=O)sc2cc(NC(=O)C3CCN(S(=O)(=O)Cc4ccc(F)cc4)CC3)ccc21 225050861 JPTMXZGSSIDETF-UHFFFAOYSA-N 463.556 2.920 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 225224074 BOMLBWOKYUBJRT-MRXNPFEDSA-N 451.976 2.578 0 40 JFAB CC(C)C(=O)Nc1nnc(S(=O)(=O)N(C)Cc2nc(-c3ccccc3Cl)no2)s1 225318545 GISZKJAPPWJAOB-UHFFFAOYSA-N 456.937 2.657 0 40 JFAB CC[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1)c1ccc(S(C)(=O)=O)cc1 225500983 OQLSMHHAHYGEPV-QFIPXVFZSA-N 494.635 2.767 0 40 JFAB O=C(c1ccccc1OCCN1CCOCC1)N1CCOC[C@H](Cc2cccc3[nH]ncc23)C1 257205647 AZZQWKRCLFHYEW-HXUWFJFHSA-N 464.566 2.605 0 40 JFAB CN(C)C(=O)[C@]1(c2ccccn2)CCCN(C(=O)C2(C)CCN(C(=O)C3CCCC3)CC2)C1 257223162 DWELYVWMUSILGB-AREMUKBSSA-N 454.615 2.849 0 40 JFAB COc1ccc(C2(C(=O)N3CC[C@@](O)(CN(C)Cc4ccc(F)cc4)C3)CCOCC2)cc1 257281386 OOYJQVRFHHAMQM-RUZDIDTESA-N 456.558 2.978 0 40 JFAB O=C(CN1CC[C@@](O)(CN2CCC(F)(F)CC2)C1)Nc1ncc(Cc2ccccc2)s1 257307224 SXSMJWZBKROTSO-OAQYLSRUSA-N 450.555 2.840 0 40 JFAB COc1ccccc1N(CC(=O)NC[C@H]1COc2ccccc2O1)S(=O)(=O)c1ccccc1 260890364 CPRPLWTVYVZCTR-SFHVURJKSA-N 468.531 2.847 0 40 JFAB COc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1 260994682 QNCKAEOVJOUESP-GOSISDBHSA-N 475.611 2.793 0 40 JFAB COc1ccc(C(=O)NCCc2nnc(SCC(=O)Nc3cc(F)ccc3C)n2C)cc1 408596944 WUUYLWLFLYGJNE-UHFFFAOYSA-N 457.531 2.975 0 40 JFAB COc1ccc(CCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(F)ccc3OC)C2)cc1 408713696 NOEBQWSBXPLPLY-QGZVFWFLSA-N 450.532 2.603 0 40 JFAB O=C(CSc1nc2ccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)cc2s1)N1CCOCC1 409332358 DLRRSCCTRVMXGC-OYUDYFSCSA-N 455.561 2.559 0 40 JFAB Cc1ccc(-c2noc([C@@H](C)N3CCN(C(=O)Cc4c(C)[nH]c(-c5ccncc5)nc4=O)CC3)n2)cc1 615690100 ASMZXEKOBFLCCF-LJQANCHMSA-N 499.575 2.947 0 40 JFAB 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)Nc1cccc2ccccc12 2134595 CBXWEHZCCRTGAR-VVIZLYFNSA-N 470.522 2.680 0 40 JFAB biogenic CCCNC(=O)c1ccccc1N1CCN(CCCCN2C(=O)[C@H]3CCCCN3C2=O)CC1 2183609 MAPLINZMAAZKRZ-JOCHJYFZSA-N 455.603 2.545 0 40 JFAB CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N3CCC(C)CC3)cc2c1 6196988 KSBIMSZACOWICP-DENIHFKCSA-N 452.559 2.914 0 40 JFAB COc1ccccc1CCNC(=O)C(=O)NC[C@@H](c1cccs1)S(=O)(=O)c1ccc(F)cc1 8601387 FCNYBKCJTYSXPH-NRFANRHFSA-N 490.578 2.886 0 40 JFAB COc1ccc(C(=O)N2CCN(C(=O)C3CC3)CC2)cc1S(=O)(=O)NCc1ccc(Cl)cc1 8883217 HJLNMRJUPQHIEF-UHFFFAOYSA-N 491.997 2.522 0 40 JFAB Cc1ccc(NC(=O)COC(=O)CCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2C)cc1C 9093411 XYKUWKLXLXXRAM-UHFFFAOYSA-N 472.567 2.555 0 40 JFAB CC(C)CN(C(=O)CSc1nnc(-c2cc(Cl)ccc2Cl)n1N)[C@H]1CCS(=O)(=O)C1 9120135 JQGGETFIOBHAFW-ZDUSSCGKSA-N 492.454 2.730 0 40 JFAB Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3ccc(OCC(=O)O)c(Br)c3)C2=O)cc1 9262320 XVNRNJUMQSHMML-CXUHLZMHSA-N 488.294 2.752 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)c1 9492938 PSWYMTWXXUASEO-UHFFFAOYSA-N 474.004 2.873 0 40 JFAB Cc1ccc(-n2c(C)nnc2SCC(=O)NN2C(=O)N[C@@](C)(CCc3ccccc3)C2=O)cc1 9516046 RJALIJQBTUVLIP-DEOSSOPVSA-N 478.578 2.951 0 40 JFAB CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1 9640240 GGJPSLSHVWDEKO-OYRHEFFESA-N 473.595 2.920 0 40 JFAB C[C@H](Sc1ncnc2sccc12)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 9797143 KSUOYBRWPDXDFM-ZDUSSCGKSA-N 464.594 2.832 0 40 JFAB CCOC(=O)C1=C(CS(=O)(=O)c2ccc(Cl)cc2)NC(=O)N[C@H]1c1cccc(OC)c1 9969263 BLVYHJCMQUVACS-IBGZPJMESA-N 464.927 2.994 0 40 JFAB CCn1cnc2c1c(=O)n(CC(=O)Nc1ccc(N3CCCC3)cc1)c(=O)n2Cc1ccccc1 10427568 AJJIAOJZNSQFEC-UHFFFAOYSA-N 472.549 2.667 0 40 JFAB COc1ccc(NC(=O)Cn2c(=O)cc(C(=O)N3CCOCC3)c3ccccc32)cc1Cl 12371115 QCXXMJWBQXJHIQ-UHFFFAOYSA-N 455.898 2.775 0 40 JFAB biogenic,in-vitro COc1ccc(CNC(=O)[C@@H](c2ccco2)N(CCCO)C(=O)[C@@H]2COc3ccccc3O2)cc1 12472226 JIKOQGNHPOEKPD-BJKOFHAPSA-N 480.517 2.697 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)CCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c1 12692543 CLCAVLXAXXDSOX-HOTGVXAUSA-N 467.975 2.650 0 40 JFAB COc1ccc(C(=O)COC(=O)[C@H](CCSC)NC(=O)COc2ccccc2)c(OC)c1 12858490 OJAQKXGAYYILKN-IBGZPJMESA-N 461.536 2.747 0 40 JFAB O=C1C[C@H](C(=O)N2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)c2ccccc2N1 12935960 GZBDDPNBJIZDOK-AWEZNQCLSA-N 468.362 2.952 0 40 JFAB O=C(CN1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)NCc1ccc(Cl)cc1 13056967 NPAIIYNXAQKUEU-UHFFFAOYSA-N 475.920 2.982 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1nnnn1Cc1ccccc1 13163939 NNROWSAXUHLRFT-UHFFFAOYSA-N 486.623 2.935 0 40 JFAB CC(C)[C@@H](C(=O)NCc1ccco1)N(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccccc1 13502780 LTRUYXOPQFPJEF-QFIPXVFZSA-N 489.619 2.989 0 40 JFAB C[C@@]1(c2ccccc2Br)NC(=O)N(CC(=O)Nc2ccc(N3CCCC3=O)cc2)C1=O 14164692 MQBRBNLFRFZWJT-QFIPXVFZSA-N 485.338 2.982 0 40 JFAB CN(C)CCN1C(=O)N[C@](CCc2ccccc2)(C2CCN(C(=O)/C=C/c3cccnc3)CC2)C1=O 14884155 YMHLCQVPJAPGSD-IEGRTHAJSA-N 489.620 2.818 0 40 JFAB COc1ccc(C(=O)NCCc2nnc(S[C@@H](C)C(=O)Nc3nc(C)c(C)s3)n2C)cc1 15019500 BHCJNSHBSBYHLV-AWEZNQCLSA-N 474.612 2.989 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)NC(=O)c3ccc(Cl)cc3)CC2)cc1C 16044238 MGGORCZTMCIDSW-UHFFFAOYSA-N 492.981 2.857 0 40 JFAB O=C(NCCNc1ncc(C(F)(F)F)cc1Cl)c1ccc(CN2C(=O)CNC2=O)cc1 18215969 YRPNUSADEHQKMX-UHFFFAOYSA-N 455.824 2.648 0 40 JFAB COC(=O)c1c(C)nc2ccn(-c3ccc(S(N)(=O)=O)cc3)c(=O)c2c1-c1ccc(OC)cc1 19819289 JQRZRIANUADBCT-UHFFFAOYSA-N 479.514 2.804 0 40 JFAB COc1ccc(CNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(OC)c2)cc1 20005171 APOGLGLHWVJXKU-JOCHJYFZSA-N 484.574 2.918 0 40 JFAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)N[C@H](C)c2ccc(OC)c(OC)c2)cc1C 20015145 LATWWVUCSCHSGJ-MRXNPFEDSA-N 450.557 2.909 0 40 JFAB CN(C)S(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NC(C)(C)C)c1ccc(F)cc1 20245392 DTYYBPOZELFCRG-UHFFFAOYSA-N 450.536 2.606 0 40 JFAB Cc1cccc(C)c1NC(=O)CNC(=O)[C@H](C)OC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1 21331329 NAEXFOILYDPRLB-SFHVURJKSA-N 483.540 2.981 0 40 JFAB COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)N2CCc3[nH]c4ccccc4c3C2)CC1 21469162 PFZDGQODASUSOW-UHFFFAOYSA-N 481.574 2.940 0 40 JFAB C[C@@H](C(=O)OCc1csc(CC(=O)NCc2ccccc2)n1)N1C(=O)c2ccccc2C1=O 22525872 PUBDXAGWRSZMIT-HNNXBMFYSA-N 463.515 2.730 0 40 JFAB O=C(NCCCn1ccnc1)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1 22532539 SAMQUFOALVVRFZ-UHFFFAOYSA-N 459.399 2.938 0 40 JFAB O=C(CN1CCN(Cc2cc(=O)n3ccsc3n2)CC1)Nc1ccccc1C(=O)c1ccccc1 23248998 BXLNIYAKDOAVAK-UHFFFAOYSA-N 487.585 2.743 0 40 JFAB CC(=O)Nc1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccccc3Br)C2=O)cc1 23845021 HJFQYAOJZBIXBR-FQEVSTJZSA-N 459.300 2.813 0 40 JFAB CCOC(=O)C1=C(COC(=O)[C@H]2CC(=O)N(Cc3ccc(C)cc3)C2)NC(=O)N[C@@H]1c1ccccc1 23865646 WMVDEFAGNIVUAN-GBXCKJPGSA-N 491.544 2.758 0 40 JFAB O=C(N[C@@H](CN1CCOCC1)c1ccccc1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 23989913 BEGMMHZEZJTRQL-NRFANRHFSA-N 478.014 2.928 0 40 JFAB COc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)Nc2cc(Cl)ccc2OC)cc1C 28209999 NLUZQGNUFNKKRX-INIZCTEOSA-N 452.916 2.984 0 40 JFAB CN(Cc1ccccc1)C(=O)[C@H]1O[C@H](CCN2CCN(Cc3ccccc3)CC2)CC[C@@H]1O 30878604 UGUXZMOUYOXRIW-GSDHBNRESA-N 451.611 2.761 0 40 JFAB biogenic,in-vitro Cc1ccc(S(=O)(=O)NCc2nnc(SCC(=O)Nc3cc(C)ccc3C)n2C)cc1 35315206 IFWRRCALTONYPQ-UHFFFAOYSA-N 459.597 2.950 0 40 JFAB COc1cccc(CNC(=O)CSc2nnc3n(C[C@@H]4CCCO4)c(=O)c4sccc4n23)c1 35532526 JWVVVRLKNHUYIJ-INIZCTEOSA-N 485.591 2.702 0 40 JFAB CC1(C)CS(=O)(=O)N(c2ccc(Cl)c(C(=O)Nc3ccc(O)c(C(=O)O)c3)c2)C1=O 41182015 RKHROPSGVKVURL-UHFFFAOYSA-N 452.872 2.699 0 40 JFAB COc1ccc(CNC(=O)c2nnn(Cc3nc(-c4ccc(OC)cc4OC)oc3C)c2N)cc1 49004470 XOSWRZIVPUBBPY-UHFFFAOYSA-N 478.509 2.828 0 40 JFAB O=C(CSc1nnc2[nH]c3ccccc3n12)NCCN1C(=O)S/C(=C/c2cccnc2)C1=O 50861751 DXWNHTPLHNTEFG-MHWRWJLKSA-N 479.547 2.550 0 40 JFAB CCN1CCN(c2ccc(F)cc2[C@H](C)NC(=O)CN2C(=O)[C@@H](C)Oc3ccccc32)CC1 58147933 BOTJNBRFKWKVOT-ZWKOTPCHSA-N 454.546 2.959 0 40 JFAB COc1cc2c(cc1OC)CC(=O)N(CC(=O)N1CCN(c3ccc(C(F)(F)F)cn3)CC1)C=C2 95540995 GGWYSCZGHNTEAR-UHFFFAOYSA-N 490.482 2.822 0 40 JFAB CC[C@@H](OC(=O)[C@@H]1[C@@H]2C=C[C@]3(CN(c4cc(C)cc(C)c4)C(=O)[C@H]13)O2)C(=O)NC1CCCC1 100442958 YLPKDSMBYDEWEI-SDYYUIKVSA-N 452.551 2.970 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 222382919 IKGDKTNJTKJBOH-SFHVURJKSA-N 463.575 2.844 0 40 JFAB COc1ccc(CN(C(=O)CN(C)S(C)(=O)=O)[C@@H](C(=O)NCc2ccco2)c2ccccc2)cc1 223538573 OCUIWVSTDKAFBN-XMMPIXPASA-N 499.589 2.566 0 40 JFAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 224292305 SFKFLSMDSIASTE-KRWDZBQOSA-N 481.565 2.920 0 40 JFAB COc1cc(C)c(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)c(C)c1 224422856 PUZCTMFQHHWXCL-UHFFFAOYSA-N 482.624 2.844 0 40 JFAB Cc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O 224493422 RSFOEBLXSIGAJH-NRFANRHFSA-N 473.639 2.993 0 40 JFAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 225004076 VHBMHJWXNHDJNO-MOPGFXCFSA-N 485.606 2.943 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)CCCN(c1ccccc1OC)S(C)(=O)=O 225876630 WPXRAUKQLMOBJX-UHFFFAOYSA-N 480.539 2.684 0 40 JFAB Cc1cnn(CC(=O)N2CCC[C@](COc3cccc(Cl)c3)(CC(=O)N3CCN(C)CC3)C2)c1 257283212 OXFRWKQPNSUSOQ-VWLOTQADSA-N 488.032 2.697 0 40 JFAB O=C1CN(CC(=O)N2C[C@@H](c3ccccc3F)[C@@]3(CCCCC(=O)N3)C2)c2ccccc2N1 257296579 RDKOWFDGWIVBFN-AVRWGWEMSA-N 450.514 2.639 0 40 JFAB CCOC(=O)C1CCN(C(=O)c2ccc(OC)c(S(=O)(=O)NC3CCCCC3)c2)CC1 408676933 OXVQLKZPZGMVHN-UHFFFAOYSA-N 452.573 2.722 0 40 JFAB COc1ccc(CNC(=O)CSC(Nc2cccc(C)c2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 409376789 BECPQLMEPTUDKI-UHFFFAOYSA-N 482.562 2.727 0 40 JFAB Cc1cccc(CC(=O)N2CCO[C@@](COc3ccc(F)cc3)(CC(=O)N3CCOCC3)C2)c1 585285122 OAFOBEAFCTYOJB-SANMLTNESA-N 470.541 2.602 0 40 JFAB Cc1nc2ccccn2c1CN1CCO[C@]2(CO[C@@H](C(=O)NCc3ccc(F)cc3F)C2)C1 2056226432 RJCMYHWWBASCCK-QPPBQGQZSA-N 456.493 2.597 0 40 JFAB Cc1cc(C)nc(SC2=C(Nc3ccc(S(N)(=O)=O)cc3)C(=O)N(Cc3ccccc3)C2=O)n1 1785676 FASACOSFYXKVOM-UHFFFAOYSA-N 495.586 2.726 0 40 JFAB Cc1cc(NC(=O)COC(=O)c2cccnc2SCC(=O)Nc2ccc3c(c2)OCO3)no1 2663663 OLOZMSMBJOEDAK-UHFFFAOYSA-N 470.463 2.633 0 40 JFAB O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1 2959063 XVRPBLOIAFOCGA-YADHBBJMSA-N 484.647 2.761 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3O)c(=O)n2[C@@H]1c1cc(OC)ccc1OC 6227826 XNNICRFUICUXQO-FNUHDPNESA-N 480.542 2.521 0 40 JFAB CCCC[C@H](C(=O)NC(C)(C)C)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(OC)cc1 6481471 SBVRQFZCOCVWEL-OAHLLOKOSA-N 461.588 2.953 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)COc1cc(O)c2c(c1)OC(C)(C)CC2=O 8877494 IQDSHROVVRLPEU-UHFFFAOYSA-N 459.451 2.957 0 40 JFAB biogenic CCN(CC)CCNc1sc(S(C)(=O)=O)nc1S(=O)(=O)c1ccc(Cl)cc1 8912365 IFUVRUFIGHVFJJ-UHFFFAOYSA-N 452.023 2.787 0 40 JFAB CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)OC(=O)c2ccc3c(c2)NC(=O)CS3)cc1 9075121 SMOOZPGVADZXOM-ZDUSSCGKSA-N 477.564 2.602 0 40 JFAB COc1cc(NCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cc(OC)c1OC 9285586 MKKDQJLRAZKNDU-UHFFFAOYSA-N 463.556 2.938 0 40 JFAB COC(=O)c1c(NC(=O)COC(=O)/C(=C/c2ccccc2)n2nnnc2C)sc(C)c1C 9466884 KOGAUWYDTWMHHP-YBEGLDIGSA-N 455.496 2.626 0 40 JFAB Nc1nc(COC(=O)[C@@H]2CC(=O)N(Cc3ccccc3Cl)C2)nc(Nc2ccccc2)n1 9669406 OCTXDPMDABYGHV-OAHLLOKOSA-N 452.902 2.943 0 40 JFAB CCOC(=O)c1c(NC(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCO4)C2=O)sc(C)c1C 9712584 QSMCFQCVIPRDTL-QFIPXVFZSA-N 473.507 2.676 0 40 JFAB Cc1ccc(S(=O)(=O)N[C@H](C(=O)N2CCC(NC(=O)c3ccccc3)CC2)C(C)C)cc1 10779310 PTEYTINRMIEZKT-QFIPXVFZSA-N 457.596 2.719 0 40 JFAB O=C(O[C@H](CO)[C@H](OC(=O)c1ccccc1)[C@@H](O)[C@@H]1COC2(CCCCC2)O1)c1ccccc1 11565568 JJEBFUXIGCYODM-LDVJMBRRSA-N 470.518 2.867 0 40 JFAB O=C(COc1ccc(Cl)cc1)NCCNC(=O)c1nc(-c2ccc(Br)o2)no1 12374627 DFXMLXLDASIYDJ-UHFFFAOYSA-N 469.679 2.671 0 40 JFAB CN(C)S(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)N2CCN(Cc3cccs3)CC2)c1 12543335 KOOGXKLEPFIIKA-UHFFFAOYSA-N 476.668 2.947 0 40 JFAB COc1ccc(Br)cc1S(=O)(=O)Nc1ccc(S(=O)(=O)NC2CC2)cc1 12584227 RBIOBEXKHMSOOP-UHFFFAOYSA-N 461.359 2.699 0 40 JFAB O=S(=O)(c1cc(F)ccc1F)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1 12815959 GXZIIGCPEWEQMF-UHFFFAOYSA-N 456.478 2.605 0 40 JFAB C[C@]1(c2ccc(Cl)cc2Cl)NC(=O)N(Cc2cccc(S(=O)(=O)N3CCOCC3)c2)C1=O 13113366 USNIFPFKWDKNAY-OAQYLSRUSA-N 498.388 2.982 0 40 JFAB CC1CCC2(CC1)NC(=O)N(NC(=O)CSc1nnc(C3CC3)n1Cc1ccccc1)C2=O 13114738 UYUBHZLIHFESHV-UHFFFAOYSA-N 468.583 2.828 0 40 JFAB COCCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NCc1ccco1)c1ccc(F)cc1 13502479 HECWWGGZJQNFEN-QHCPKHFHSA-N 465.485 2.696 0 40 JFAB CC(=O)N[C@@H](Cc1ccccc1)C(=O)NC1CCN(S(=O)(=O)c2cccc3ccccc23)CC1 13565575 OHAZKRKNPJXRCE-DEOSSOPVSA-N 479.602 2.857 0 40 JFAB CC[C@H](C(=O)Nc1ccccc1C(=O)NCCOC)N(c1cccc(Cl)c1)S(C)(=O)=O 13686037 GXMMLDWDCWXKPT-LJQANCHMSA-N 467.975 2.900 0 40 JFAB C[C@H](C(=O)NC(c1ccccc1)c1ccccc1)N1CCN(c2ncnc3c2cnn3C)CC1 14856533 BRFPJQKHFYNZPM-LJQANCHMSA-N 455.566 2.780 0 40 JFAB O=C(NC(=S)Nc1ncccc1OC(=O)c1ccc2c(c1)OCCO2)c1ccc2c(c1)OCCO2 16386030 QMFTULGIUMWEMD-UHFFFAOYSA-N 493.497 2.970 0 40 JFAB CC(=O)Nc1cccc(NC(=O)Cn2c(=O)n(Cc3ccc(C)cc3)c(=O)c3ncccc32)c1 17041898 CXRIELNGTOXHJV-UHFFFAOYSA-N 457.490 2.512 0 40 JFAB Cc1ccc(-c2cc(C(=O)N3CCOCC3)c3c(C)nn([C@H]4CCS(=O)(=O)C4)c3n2)cc1 17051335 SQYKCTDURYLBSH-SFHVURJKSA-N 454.552 2.547 0 40 JFAB COc1ccc(CNC(=O)C2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)cc1OC 20035124 MAWKSNLZYBMBBX-UHFFFAOYSA-N 450.532 2.701 0 40 JFAB CN(C)S(=O)(=O)N(CC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccc(F)cc1 20245431 OHFNGYISLGGAFN-UHFFFAOYSA-N 488.507 2.806 0 40 JFAB CC/C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)OC)=C1/C(=O)NC(=O)N(c2ccc(OC)cc2)C1=O 20292014 SWMIUKOSYYHROL-OBVHCKHUSA-N 490.516 2.797 0 40 JFAB C[C@@]1(c2ccco2)NC(=O)N(NC(=O)c2cc(Br)c(Br)s2)C1=O 21553017 IJGGIHNLBBTSLP-ZDUSSCGKSA-N 463.107 2.978 0 40 JFAB O=S1(=O)CC[C@@H](Cc2nnc(SC[C@H]3CN(Cc4ccccc4Cl)CCO3)o2)C1 23818554 WXZYQMWULKCCDV-GOEBONIOSA-N 458.005 2.693 0 40 JFAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)C1=O 23955622 PYWCGWYHTPMRNA-GDLZYMKVSA-N 498.583 2.886 0 40 JFAB CCc1c(C(=O)NC[C@@H](c2ccccc2OC)N2CCCC2)cnn1-c1ccc(OC)nn1 24550381 YXSQLHDXXGSHSC-FQEVSTJZSA-N 450.543 2.809 0 40 JFAB O=C(NCc1ccccc1OC(F)(F)F)NCc1ccccc1S(=O)(=O)N1CCOCC1 24991648 BNBHWRNQXJTUDZ-UHFFFAOYSA-N 473.473 2.606 0 40 JFAB O=C(CCCn1cnc2ccccc2c1=O)NCc1ccccc1S(=O)(=O)N1CCCCC1 32885713 BLFBTBQCYWANOV-UHFFFAOYSA-N 468.579 2.668 0 40 JFAB CCNC(=O)[C@@H]1CCCN(c2nc3ncn(CC(=O)Nc4c(C)cccc4CC)c(=O)c3s2)C1 33141291 GANHHRCKUKGRBW-QGZVFWFLSA-N 482.610 2.715 0 40 JFAB COC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(OC)c(OC)c2)C1 34695701 BVRSMDQKYFDPMX-HNNXBMFYSA-N 462.524 2.530 0 40 JFAB Cc1csc(-n2c(C)cc(C(=O)CN3CCN(S(=O)(=O)c4c(C)noc4C)CC3)c2C)n1 35388414 CDHHIQUAFMZXCN-UHFFFAOYSA-N 477.612 2.653 0 40 JFAB Cc1nc2c(C(=O)NCCCOC(C)C)nc(-c3ccco3)cc2n1[C@H]1CCS(=O)(=O)C1 35683024 DGNCBWBPFVKUNC-INIZCTEOSA-N 460.556 2.904 0 40 JFAB NC(=O)C1CCN(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(F)c(Cl)c2)CC1 39477940 YXTYXCCBRNSNKY-UHFFFAOYSA-N 474.945 2.994 0 40 JFAB COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)N(CCN(C)C)c2cccc(Br)c2)c1 40158266 UMXKMWAYUJLGQT-UHFFFAOYSA-N 499.383 2.779 0 40 JFAB COc1cccc(NC(=O)Cn2cnc3c(nnn3Cc3cccc(C(F)(F)F)c3)c2=O)c1 40477137 RIIIGPFXIICOTN-UHFFFAOYSA-N 458.400 2.702 0 40 JFAB C[C@H](CNC(=O)CN1CCN(CC(=O)N2CCCCCC2)CC1)c1nc2ccccc2s1 57993115 XTFRPAWKHUSZNY-LJQANCHMSA-N 457.644 2.536 0 40 JFAB CC(C)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O[C@H]1CC(=O)NC1=O 100497639 AYROAHKCSCARGF-RTWAWAEBSA-N 450.491 2.898 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 222551533 UNDDIFRRSQJHMN-QGZVFWFLSA-N 466.003 2.886 0 40 JFAB CS(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(Cl)cc2)CC3)C1 222557717 ZPPMDUUGACHHEV-MRXNPFEDSA-N 498.026 2.702 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 223607642 BEUZBRSRVLJXMQ-HXUWFJFHSA-N 459.612 2.931 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 223665629 PSIRNNLRTGAKBT-MRXNPFEDSA-N 467.538 2.593 0 40 JFAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223746894 CZJHDFFYACISSC-QIJUGHKUSA-N 451.567 2.804 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCOc3ccccc3Cl)C2)cc1 224215562 UDUBGRCKOJQQAY-MRXNPFEDSA-N 452.960 2.945 0 40 JFAB COc1ccc(CSCC(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 224279231 SEEQLSXYSMKBBY-UHFFFAOYSA-N 464.609 2.908 0 40 JFAB COc1cccc(CN(C(=O)CN(c2cccc(C)c2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)c1 224431992 GULZVMHQFRMZTP-FQEVSTJZSA-N 489.638 2.959 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 224531070 ARDYQBQTKRUDAH-OAQYLSRUSA-N 479.574 2.544 0 40 JFAB COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2cccc(CN3CCCCC3)c2)cc1OC 224702677 SZTUIBUJAAGHBW-UHFFFAOYSA-N 475.611 2.627 0 40 JFAB CCCn1c(=O)sc2cc(S(=O)(=O)NCc3cccc(CN4CCOCC4)c3)ccc21 224757070 LQSIPBGFSIGOFT-UHFFFAOYSA-N 461.609 2.784 0 40 JFAB CC(C)n1c(=O)sc2cc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc21 225183183 JNZSVNXHQRIDHR-UHFFFAOYSA-N 461.565 2.917 0 40 JFAB CN(c1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1)S(C)(=O)=O 225844908 BHVZQBVNQYYCPO-UHFFFAOYSA-N 495.623 2.665 0 40 JFAB CCCCN1C(=O)[C@@H]2[C@H]([C@H](O)c3ccc(Cl)cc3)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 248213027 FCCFRZPQNNQUST-MAEPKYQWSA-N 453.926 2.594 0 40 JFAB Cc1nc(N(C)C)cc([C@@]2(C)CCCN(C(=O)c3ccccc3OCCN3CCOCC3)C2)n1 257254622 KDYWMLCANHTFPA-SANMLTNESA-N 467.614 2.756 0 40 JFAB O=C(NC[C@@H]1COc2ccccc2O1)[C@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1 260897684 JYSPLISPQYPLED-PKOBYXMFSA-N 464.971 2.838 0 40 JFAB Cc1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3cc(Cl)ccc3Cl)CC2=O)cc1 408657859 PMYARQIOFWKZNZ-CQSZACIVSA-N 464.305 2.977 0 40 JFAB COC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5C=C(C)[C@@H](C5)[C@H]4C3=O)c2)cc1 408669279 VOAWYCMQECXTFO-HQAQVQPGSA-N 488.496 2.970 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC(C)=O)c(=O)n2[C@H]1c1cccc(OC)c1 408769522 NJXGEYGPPRZVAI-CVGPFBNFSA-N 492.553 2.732 0 40 JFAB CN1CCC[C@H](CCNC(=O)CN2CCC3(CCCCc4ccccc4OCCNC3=O)CC2)C1 643558865 UOLUTKKQNTYFBK-HSZRJFAPSA-N 484.685 2.838 0 40 JFAB Cn1c(=O)c2c(nc(SCC(=O)N3CCc4ccccc43)n2Cc2ccc(Cl)cc2)n(C)c1=O 798851 BCKLORMJBGAKCK-UHFFFAOYSA-N 495.992 2.817 0 40 JFAB Cc1ccc2cc(CN(C[C@@H]3CCCO3)S(=O)(=O)c3ccc4c(c3)OCCO4)c(=O)[nH]c2c1 924862 ZRHNAXXVDXHFFX-IBGZPJMESA-N 470.547 2.978 0 40 JFAB Cn1c(=O)c(C(=O)CSc2nnc(Nc3ccccc3)s2)c(N)n(Cc2ccccc2)c1=O 3411119 HBYVVUWMCILWKJ-UHFFFAOYSA-N 480.575 2.748 0 40 JFAB aggregator O=C(Cn1nnc(-c2ccccc2Cl)n1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 3445006 MTYITOIVJINJNO-UHFFFAOYSA-N 460.947 2.807 0 40 JFAB CCOc1ccc2nc(N3CCN(C(=O)CS(=O)(=O)c4ccc(F)cc4)CC3)sc2c1 8601708 RLQQPIBIFKCPIX-UHFFFAOYSA-N 463.556 2.957 0 40 JFAB Cc1cc(C)n2nc(S[C@H](C)C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)nc2n1 8621741 VRTPAZCMWTWAEH-OAHLLOKOSA-N 460.585 2.645 0 40 JFAB Cc1ccc(NC(=O)C2CCN(C(=O)c3cccs3)CC2)cc1S(=O)(=O)N1CCOCC1 8965701 PTFDLBVVUKVZIE-UHFFFAOYSA-N 477.608 2.568 0 40 JFAB O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)N(C1CC1)[C@@H]1CCS(=O)(=O)C1 9111977 ZWBKVQLDSBAQAZ-QGZVFWFLSA-N 458.565 2.798 0 40 JFAB CCn1c(CN2CCC[C@@H]2c2cccn2C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9198348 OFPZIBMYDLGLGP-JOCHJYFZSA-N 457.600 2.753 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)Nc3cc(F)ccc3F)CC2=O)cc1 9222707 XEECQBHQEJHTOG-CQSZACIVSA-N 451.495 2.987 0 40 JFAB C[C@@H](c1ccccc1)n1c(SCC(=O)NCCN2C(=O)CSC2=O)nc2ccccc2c1=O 9282828 VREONGKOXSWOBB-HNNXBMFYSA-N 482.587 2.910 0 40 JFAB Cc1ccc(-n2c(SCC(=O)NN3C(=O)NC4(CCCCC4)C3=O)nnc2N2CCCC2)cc1 9315039 CKKBBYAXXXOXND-UHFFFAOYSA-N 483.598 2.554 0 40 JFAB O=C(CCc1nc2ccccc2s1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 9461514 FPYSBGABVAHYRD-UHFFFAOYSA-N 473.576 2.533 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCCCn3c(=O)[nH]c4ccccc43)CC2)cc1C 9464518 YYTHYOHCTCWCDV-UHFFFAOYSA-N 471.579 2.981 0 40 JFAB CN(CC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1)Cc1ccccc1N1CCCC1 9470937 CBXMURVQIUQNMD-UHFFFAOYSA-N 492.592 2.530 0 40 JFAB Cc1sc2ncnc(OCC(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3Cl)c2c1C 9539576 REXRAOSLGUOUPQ-UHFFFAOYSA-N 496.998 3.000 0 40 JFAB CCOc1ccccc1N1C[C@@H](C(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)CC1=O 9546009 WZCICCZZGGUWDN-AWEZNQCLSA-N 465.959 2.981 0 40 JFAB C[C@@H](Sc1nnc(COc2ccccc2Cl)n1C1CC1)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1 9606840 KTPPTNJRDJLAHA-UKRRQHHQSA-N 485.031 2.972 0 40 JFAB Cc1cc(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)Nc2ccccc2F)ccc1F 9748413 OLFIDEUXWCXUDA-INIZCTEOSA-N 465.522 2.961 0 40 JFAB CCc1nn2c(=O)cc(COC(=O)c3nn(-c4ccccc4)c(=O)c4ccccc34)nc2s1 9955788 KPCOBOQEZPJHCX-UHFFFAOYSA-N 459.487 2.770 0 40 JFAB COc1ccc(C)cc1S(=O)(=O)N1CCc2cc(S(=O)(=O)N3CCCCC3)ccc21 10119273 UMRBRNOJHWNANG-UHFFFAOYSA-N 450.582 2.930 0 40 JFAB CCOC(=O)c1c(NC(=O)COC(=O)c2cc(O)nc3ccccc23)sc(C(=O)NC)c1C 11460161 ZGEZRGYQMJTVAJ-UHFFFAOYSA-N 471.491 2.642 0 40 JFAB COC(=O)c1ccc(NC(=O)CSc2ncnc3c2nnn3Cc2ccc(F)cc2)cc1 11758495 YZKRMBBAXRALOI-UHFFFAOYSA-N 452.471 2.926 0 40 JFAB O=C(CSc1nnc(Nc2ccccc2)s1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 12537123 LRDDYONLOVUPEU-IBGZPJMESA-N 497.602 2.885 0 40 JFAB CCOC(=O)N1CCC[C@H](C(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2OCC)C1 12777570 QJJUVEOOFYQNQY-INIZCTEOSA-N 455.577 2.923 0 40 JFAB Cc1ccc(S(=O)(=O)N[C@@H](C(=O)N2CCC(NC(=O)c3ccccc3)CC2)C(C)C)cc1 12853791 PTEYTINRMIEZKT-JOCHJYFZSA-N 457.596 2.719 0 40 JFAB CC1CCN(CCCNC(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)CC1 13676088 ABJDWAKSJQVYSU-UHFFFAOYSA-N 487.622 2.891 0 40 JFAB COc1ccc(OC)c(-c2cc3ccc4c(c3oc2=O)CN([C@H]2CCS(=O)(=O)C2)CO4)c1 13690721 JGLBZVQMAOMQON-HNNXBMFYSA-N 457.504 2.816 0 40 JFAB biogenic CCN(C(=O)C1=Cc2cc(Cl)ccc2OC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 14241606 ZQDPWAQNXZJJOS-UHFFFAOYSA-N 452.898 2.649 0 40 JFAB COc1ccc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1S(=O)(=O)N1CCOCC1 14291887 BDLCHYUSXACDEE-UHFFFAOYSA-N 494.013 2.640 0 40 JFAB CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)OCC(=O)c1ccc(Cl)s1 14642919 PRRXOIXJIUEGHQ-SFHVURJKSA-N 473.956 2.902 0 40 JFAB COC(=O)c1ccccc1NC(=O)CSc1nnc([C@H](C)N2C(=O)COc3ccccc32)n1C 15019085 RQSADQMIDLBOAG-AWEZNQCLSA-N 481.534 2.819 0 40 JFAB Cc1ccc(N(Cc2nnc(SCC(=O)N[C@H]3CCCC[C@H]3C)n2C)S(C)(=O)=O)cc1 15019672 STWVBENJYNLBDP-AEFFLSMTSA-N 465.645 2.877 0 40 JFAB Cc1cc(N2CCOCC2)nc(N2CCN(S(=O)(=O)c3ccc(Oc4ccccc4)cc3)CC2)n1 17012792 KSJXHLYXKJJLMO-UHFFFAOYSA-N 495.605 2.925 0 40 JFAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CSc1nnc(SCC(N)=O)s1 19352120 WGLXMEJUCLJDPR-UHFFFAOYSA-N 470.627 2.758 0 40 JFAB O=C(c1ccc2c(=O)n(CCc3ccccc3)c(=O)[nH]c2c1)N1CCN(Cc2ccccc2)CC1 20117003 HVCHCDASJAVQBK-UHFFFAOYSA-N 468.557 2.891 0 40 JFAB CCOC(=O)C1=C(COC(=O)C2=NN(c3ccc(C)c(Cl)c3)C(=O)CC2)NC(=O)N[C@H]1CC 21731895 CGLDOUYIZFEJLJ-HNNXBMFYSA-N 476.917 2.583 0 40 JFAB C[C@@H]1Oc2ccc(NC(=O)CCn3cnc4ccc(Br)cc4c3=O)cc2NC1=O 23697628 FOSKIZSNKLXYHX-NSHDSACASA-N 457.284 2.907 0 40 JFAB CN(CC(=O)Nc1ccc(F)cc1)C(=O)c1cccc(C(=O)N(C)CC(=O)Nc2ccc(F)cc2)n1 30887487 GZISZSXOMPJUCA-UHFFFAOYSA-N 495.486 2.781 0 40 JFAB Cc1nc(SCc2cccc(S(=O)(=O)N3CCOCC3)c2)n(C[C@@H]2CCCO2)c1C 32719395 QUFSAJUWJHXSMH-IBGZPJMESA-N 451.614 2.992 0 40 JFAB CC[C@@H](C)NC(=O)CSc1nnc2n(CCC(=O)NC3CCCCC3)c(=O)c3ccccc3n12 33291981 MEMUCOCVIDJADV-MRXNPFEDSA-N 484.626 2.890 0 40 JFAB COc1ccccc1N1CCN([C@H](CNS(=O)(=O)c2ccccc2)c2cccnc2)CC1 56896413 FWTMKPQTYIGYDW-HSZRJFAPSA-N 452.580 2.932 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3ccccn3)CC2)NC(=O)N[C@@H]1c1ccccc1Cl 57478379 WVVMMYQHKSAMLH-OAQYLSRUSA-N 455.946 2.728 0 40 JFAB CCc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)Cc3nnnn3C[C@@H]3CCCO3)cc2c1 57607037 NXQJNUMUHOQCCL-QFIPXVFZSA-N 459.554 2.853 0 40 JFAB COc1cccc(CNC(=O)COC(=O)c2ccccc2I)c1OC 72329994 AZBGYEXHLLWESO-UHFFFAOYSA-N 455.248 2.782 0 40 JFAB CCOC(=O)Cc1ncccc1C(=O)OCC(=O)/N=c1/sccn1Cc1ccc(C)cc1 104803609 LWWSNUNVJBOLSW-WJTDDFOZSA-N 453.520 2.691 0 40 JFAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)OC)C2=O)cc(Br)c1OCC(=O)OC 106743943 ZXRDEBNVQBFUSY-QPEQYQDCSA-N 488.312 2.609 0 40 JFAB CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1)S(C)(=O)=O 222745898 KWBFBLNJRPTVME-AWEZNQCLSA-N 472.394 2.923 0 40 JFAB COc1ccc(OC[C@H](C)NS(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)cc1 222790660 LPDMLVCVSRNJFC-AWEZNQCLSA-N 462.553 2.853 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 222843085 ZGCCCKZHAWJRQM-MRXNPFEDSA-N 482.002 2.586 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 223563379 HRFNPAOXFRHFSL-QGZVFWFLSA-N 466.003 2.968 0 40 JFAB Cc1n[nH]c(SCCNC(=O)c2ccc3c(c2)C[C@@H](C)N3S(=O)(=O)c2ccccc2)n1 225849699 ZTNYZPPJUOGVTO-CQSZACIVSA-N 457.581 2.775 0 40 JFAB CNC(=O)[C@H]1CN(C(=O)C2(Cc3cccc(F)c3)CCN(C)CC2)CCN1Cc1ccccc1 257206697 BEORGAQXPIAITA-XMMPIXPASA-N 466.601 2.539 0 40 JFAB Cc1ccc(-c2csc(NC(=O)CN3C[C@@H](O)[C@H](Oc4cccc(C(=O)O)c4)C3)n2)cc1 257306920 SWOOQSOQTJCLJA-WOJBJXKFSA-N 453.520 2.879 0 40 JFAB COc1ccc(CN(C(=O)CN(C)S(C)(=O)=O)[C@H](C(=O)NCc2ccco2)c2ccccc2)cc1 260722387 OCUIWVSTDKAFBN-DEOSSOPVSA-N 499.589 2.566 0 40 JFAB COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)cc1 409148852 SUGOZDBWQHKLCK-UHFFFAOYSA-N 468.575 2.954 0 40 JFAB C[C@H]1COCCCCC2(CCN(C(=O)COc3cccc4c3CCCC4)CC2)C(=O)N[C@@H](C)C(=O)N1 643564111 JZQOEIVDRUEUSQ-SFTDATJTSA-N 499.652 2.763 0 40 JFAB CC(C)(C)OC(=O)N[C@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O[C@@H]1CC(=O)NC1=O 644163756 RJQFEOQLJIVNSW-WOJBJXKFSA-N 468.506 2.660 0 40 JFAB CCc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)NCc3ccco3)cc2c1 924121 ZFWTYHPHJVBJIO-UHFFFAOYSA-N 454.596 2.892 0 40 JFAB Cc1cc(C)n(-c2ccc(Cl)c(C(=O)OCC(=O)Nc3sc4c(c3C(N)=O)CCC4)n2)n1 2652308 MZWFEOQODNQVKR-UHFFFAOYSA-N 473.942 2.982 0 40 JFAB O=C(COC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1)N[C@@H]1CCS(=O)(=O)C1 3531041 RMGHIUJYZUPVOQ-OAHLLOKOSA-N 456.442 2.909 0 40 JFAB COC(=O)c1cccc(NC(=S)N[C@H]2CO[C@@H]3[C@H](OC(=O)Nc4cccc(C(C)=O)c4)CO[C@H]23)c1 4147349 BONJXNRPIWEFRO-DOIPELPJSA-N 499.545 2.746 0 40 JFAB biogenic,in-vitro CN(C(=O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)[C@H]1CCS(=O)(=O)C1 8691153 GDPODPKDWOVPHW-SFHVURJKSA-N 454.577 2.943 0 40 JFAB Cc1nc(S[C@@H](C)C(=O)Nc2ccc(N(C)C)cc2)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1 8720659 CCPDSNFYXSELFF-AWEZNQCLSA-N 470.599 2.640 0 40 JFAB COc1ccc(-n2nc3c(c2NC(=O)c2ccccc2S(=O)(=O)C(F)F)CS(=O)(=O)C3)cc1 8910401 KRKZCDOHKUQYJF-UHFFFAOYSA-N 497.501 2.558 0 40 JFAB CC1CCN(S(=O)(=O)c2ccc(N3C[C@H](C(=O)NCc4ccccc4)CC3=O)cc2)CC1 9095655 IXCFMFZJVBVKBT-HXUWFJFHSA-N 455.580 2.777 0 40 JFAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)Nc3ccc4c(c3)OCCO4)cc2)C1 9390420 NZXVRUJNKYXOMD-IRXDYDNUSA-N 488.562 2.920 0 40 JFAB CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)Nc2cccc(NC(C)=O)c2)c2ccccc21 9519592 XSUYTECWZNFKOM-UHFFFAOYSA-N 484.578 2.881 0 40 JFAB COc1ccc(-n2c(S[C@H](C)C(=O)N3CCNC3=O)nnc2[C@@H](C)N2CCCCC2)cc1 9549157 LTHFQBLYFJTYTQ-HZPDHXFCSA-N 458.588 2.855 0 40 JFAB CCOc1ccc(CCNC(=O)CN2C(=O)N[C@@](C)(c3ccc(C)cc3)C2=O)cc1OCC 9561920 HBCXRODBLLKSMY-VWLOTQADSA-N 453.539 2.918 0 40 JFAB CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@@H](C)Sc2nnc(-c3ccco3)n2N)ccc1C 9789067 IPQOFOUFKKLPTG-CQSZACIVSA-N 478.600 2.710 0 40 JFAB O=C(Nc1ccnn1Cc1ccc(Cl)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 9863047 LYVCQLAXBHCQJX-UHFFFAOYSA-N 460.943 2.858 0 40 JFAB O=C(Cn1cnc2cc(-c3ccc(Cl)cc3)sc2c1=O)N(C1CC1)[C@H]1CCS(=O)(=O)C1 9949584 FVOFFGDWVUESDF-INIZCTEOSA-N 477.995 2.957 0 40 JFAB O=C(c1ccc(N2CCCC2=O)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 9950047 FFDYQTIPFJRYOC-UHFFFAOYSA-N 467.591 2.839 0 40 JFAB CCn1c(COC(=O)c2c(F)cccc2F)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 11030238 FCQYGIRFYOPORI-UHFFFAOYSA-N 465.478 2.712 0 40 JFAB O=C(CSc1nnc(N2CCCC2)n1C1CC1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 11375403 QKBIANBIFRSIHT-UHFFFAOYSA-N 476.628 2.729 0 40 JFAB COc1ccc(OC)c(NC(=O)Cn2nc(-c3ccco3)c3sc(N4CCOCC4)nc3c2=O)c1 11666301 BOVDADFDMHVXPE-UHFFFAOYSA-N 497.533 2.606 0 40 JFAB CCc1cccc(CC)c1NS(=O)(=O)c1cc(N2C(=O)CCS2(=O)=O)ccc1OC 11858373 BIMGTDMRRPEVLY-UHFFFAOYSA-N 452.554 2.687 0 40 JFAB CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)Cc2c(C)noc2C)CC1 12515421 VKOIYHKKWSWDTN-UHFFFAOYSA-N 489.642 2.789 0 40 JFAB CC(C)[C@H](NS(=O)(=O)c1cccs1)C(=O)NCCN1C(=O)S/C(=C\c2ccccc2)C1=O 12760594 GVIXEJAHTAAYER-ZUTYSQTGSA-N 493.632 2.904 0 40 JFAB COc1cc2cc(CN(Cc3nnnn3C[C@@H]3CCCO3)C3CCCC3)c(=O)[nH]c2cc1OC 13033545 XYMOFHYDWBYYNS-IBGZPJMESA-N 468.558 2.656 0 40 JFAB Cc1c(C(=O)OCC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)sc2nc3n(c(=O)c12)CCC3 13068316 YYNMRSMXLXIGNO-UHFFFAOYSA-N 495.966 2.565 0 40 JFAB CNC(=O)c1sccc1-n1c(=O)c2ccccc2n(Cc2ccc(N3CCCC3=O)cc2)c1=O 13691109 KUXYUAFUPWSUDA-UHFFFAOYSA-N 474.542 2.749 0 40 JFAB CN1CCN(c2oc(-c3ccccc3F)nc2S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 13730229 QMUALPWGNALNHE-UHFFFAOYSA-N 459.499 2.837 0 40 JFAB COc1ccc(C(=O)Nc2nc(CN3C[C@H](C)O[C@@H](C)C3)cs2)cc1S(=O)(=O)N1CCCC1 14122104 LUZVCMJKZDRXTH-HOTGVXAUSA-N 494.639 2.798 0 40 JFAB C[C@@H](Oc1ccc(F)cc1)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 15317072 DJSUKAJRMSBAQZ-QGZVFWFLSA-N 477.558 2.853 0 40 JFAB CC[C@H](C)[C@@H](NC(=O)CNC(=O)COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)O 15956132 BEGSKRDNRQUKSN-IZHWHUGBSA-N 466.490 2.571 0 40 JFAB biogenic COc1ccccc1NS(=O)(=O)c1cc(NC(=S)NCCN2CCOCC2)ccc1Cl 16216591 AWCHWTLPFBAVDD-UHFFFAOYSA-N 485.031 2.768 0 40 JFAB CCN(C(=O)[C@@H](C)Sc1nnc(-c2ccc(OC(F)F)cc2)o1)[C@H]1CCS(=O)(=O)C1 16820746 OGDCICFMRAMZLW-YPMHNXCESA-N 461.512 2.854 0 40 JFAB C[C@@H](C(=O)Nc1ccc(OC(F)(F)F)cc1)N1CCN([C@@H](C(N)=O)c2ccccc2)CC1 22781158 FOLCGGLBSMJAHI-HNAYVOBHSA-N 450.461 2.756 0 40 JFAB COc1ccc(OC)c([C@H](c2nnnn2C[C@@H]2CCCO2)N2CCN(Cc3ccccc3)CC2)c1 22929061 QWYXOPHCPNTHRT-WIOPSUGQSA-N 478.597 2.777 0 40 JFAB O=C(NC(=S)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccc(Br)o1 25285449 FNSUFNYUHSCFFL-UHFFFAOYSA-N 452.330 2.603 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1C(=O)CCOc2ccccc21 26767097 DAVOLKDFAZMOPV-UHFFFAOYSA-N 457.552 2.924 0 40 JFAB COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCc2nc[nH]c2[C@@H]1c1cc(OC)cc(OC)c1 32124433 DOHNHBUSWMWVMU-GMAHTHKFSA-N 464.522 2.868 0 40 JFAB biogenic COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4ccc(F)cc4nc3C)CC2)cc1OC 32856098 PIYUECDBMQXEOO-UHFFFAOYSA-N 473.526 2.846 0 40 JFAB Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2nn(C)cc2C(=O)NC2CCCC2)CC1 33310051 KFWVAORAFWMHOJ-UHFFFAOYSA-N 466.007 2.565 0 40 JFAB COc1cccc(CNC(=O)C(=O)NC[C@H](c2ccco2)N2CCN(c3ccccc3)CC2)c1 56945261 QEBHBXLVKVEKOZ-HSZRJFAPSA-N 462.550 2.584 0 40 JFAB Cn1c(=O)c2c(nc(CN3CCN(c4cccc(Cl)c4)CC3)n2Cc2ccccc2F)n(C)c1=O 57105740 AWPHSCWFZGOETA-UHFFFAOYSA-N 496.974 2.597 0 40 JFAB COc1ccccc1-n1c(=O)c2sccc2n(CC(=O)NCc2cccc(OC)c2OC)c1=O 67217966 OQOJIVFKFJTICT-UHFFFAOYSA-N 481.530 2.556 0 40 JFAB CCOC(=O)C1CCN(C(=O)CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccccc2)CC1 67236852 HIWCJANOKWKULI-UHFFFAOYSA-N 454.552 2.916 0 40 JFAB COC(=O)CNC(=O)Cc1ccc(NC(=O)c2ccc(C)c(I)c2)cc1 97529963 GKFNZWYAIIOXCA-UHFFFAOYSA-N 466.275 2.684 0 40 JFAB COC(=O)[C@H]1CN(C(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2)c2ccccc2O1 222677489 MJTRBJPYRJXUGZ-JOCHJYFZSA-N 482.514 2.833 0 40 JFAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(CC(N)=O)cc3)cc2)cc1 222705531 KLGZLHAFCVJWHS-UHFFFAOYSA-N 483.546 2.931 0 40 JFAB CC(C)CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 224499740 LRXMWYWBPFVIPM-LJQANCHMSA-N 477.602 2.824 0 40 JFAB CC[C@H](C(=O)NCc1ccc(CN2CCOCC2)cc1)N(c1ccccc1F)S(C)(=O)=O 224579607 BACRXCHXVMWAEB-OAQYLSRUSA-N 463.575 2.519 0 40 JFAB CC[C@H](C(=O)NCc1cccc(CN2CCOCC2)c1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 224734832 VALUYXQZWDXDOK-XMMPIXPASA-N 473.639 2.997 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NS(=O)(=O)c1ccc(SC)c(NC(C)=O)c1 225210002 LDRXLUUONVLGPV-UHFFFAOYSA-N 499.636 2.961 0 40 JFAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225408727 YFJOTBFBFKPUQY-YHBROIRLSA-N 469.582 2.668 0 40 JFAB COCCC(=O)N1CCC[C@@](COc2cccc(Cl)c2)(CC(=O)N2CCN(C)CC2)C1 257257264 KOVCNBTXQPYVMD-HSZRJFAPSA-N 451.995 2.528 0 40 JFAB Cn1c(=O)c2ccc(C3CCN(C(=O)[C@@H](N)c4ccccc4)CC3)nc2n(Cc2ccccc2)c1=O 257329846 XLTMGKGXGASUIZ-DEOSSOPVSA-N 483.572 2.550 0 40 JFAB COc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O 260792206 NNIHCPAENGQSPJ-QGZVFWFLSA-N 493.601 2.932 0 40 JFAB COc1ccc(Cl)cc1N([C@H](C)C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)S(C)(=O)=O 260937232 PRKGYOJJYBCMMG-ZIAGYGMSSA-N 489.015 2.784 0 40 JFAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)NC[C@@H]1CCCO1 408561662 UTGJMQNOFJSALR-KRWDZBQOSA-N 469.357 2.924 0 40 JFAB O=C(COC(=O)CN1C(=O)c2ccccc2C1=O)Nc1ccc(Br)c(Cl)c1 408653661 AGPZWHDZVRCRSE-UHFFFAOYSA-N 451.660 2.880 0 40 JFAB O=S1(=O)C[C@H](O)[C@@H](N(c2cccc(O)c2)S(=O)(=O)c2ccc(C3CCCCC3)cc2)C1 575425019 WQBSCKOECSEHTA-VXKWHMMOSA-N 465.593 2.793 0 40 JFAB CC1=C2C=C([O])C=C[C@]2(C)[C@H]2[C@@H](O)C[C@@]3(C)[C@@H](CC[C@]3(O)C(=O)COC(=O)CCC(=O)O)[C@@H]2C1 1560407676 OWMIWUJEWHNQLK-NJHABPDNSA-N 473.542 2.719 0 40 JFAB CC[C@@H](C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1cccc2ccccc12 850075 FBMRYHCMQDVSNA-GDBMZVCRSA-N 454.552 2.907 0 40 JFAB CCN(CC)C(=O)Cn1nc(-c2ccncc2)nc1SCC(=O)Nc1ccc(OC)cc1 1225093 OPLCEGOKXFMZDH-UHFFFAOYSA-N 454.556 2.948 0 40 JFAB CC(C)(C)[C@H]1CCc2c(sc3nnn(CC(=O)N4CC(=O)Nc5ccccc54)c(=O)c23)C1 1331962 QNYPTGMEMXEMPE-ZDUSSCGKSA-N 451.552 2.989 0 40 JFAB CC1(C)C(=O)Nc2ccccc2N1C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl 2652377 KWRJOCXPEVTQAL-UHFFFAOYSA-N 493.969 2.504 0 40 JFAB COc1ccc(OC)c(C(=O)COC(=O)/C=C/c2c(C)nn([C@H]3CCS(=O)(=O)C3)c2Cl)c1 3378592 KVCSCPZYBSSGQV-DYLGSBMWSA-N 482.942 2.661 0 40 JFAB Cc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)NC(=O)Nc1ccc2c(c1)OCCO2 3550733 HYYNYRIJGXSQSS-UHFFFAOYSA-N 450.451 2.765 0 40 JFAB Cc1cc(NC(=O)CCC(=O)N(CC(=O)NC2CCCC2)c2ccc3c(c2)OCCO3)no1 4400306 DFGRXLCBXZBMEZ-UHFFFAOYSA-N 456.499 2.565 0 40 JFAB COc1ccc([C@@H]2C(C(=O)Nc3cccnc3)=C(C)Nc3nc(CCCO)nn32)cc1OC 6144546 VZJFHGAJZORUOR-OAQYLSRUSA-N 450.499 2.543 0 40 JFAB COCCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC1CCCC1)c1ccc(OC)cc1OC 8828619 TTWKPCKZKQNONU-VWLOTQADSA-N 495.580 2.724 0 40 JFAB Cc1cc(NC(=O)CSc2nnc(NC(=O)[C@H]3CC(=O)N(c4ccccc4)C3)s2)no1 8830516 KLCYGABRKZWFQS-LBPRGKRZSA-N 458.525 2.557 0 40 JFAB aggregator COc1ccc(NC(=O)COc2ccccc2C(=O)N[C@]2(C)CCS(=O)(=O)C2)cc1Cl 9254291 PVOKITLZTPVPAJ-OAQYLSRUSA-N 466.943 2.673 0 40 JFAB COc1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5ccc(Br)cc54)[C@@H]3C2=O)cc1 9303358 ZCKINYWZIMYPQQ-QPXQOZNCSA-N 482.334 2.889 0 40 JFAB CCN(c1ccc(NC(=O)COC(=O)[C@@H](C)NC2=NS(=O)(=O)c3ccccc32)cc1)C(C)C 9463967 FCKWKCSKJHGKTJ-MRXNPFEDSA-N 472.567 2.530 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1cccc(Br)c1 9539741 PSIXZZWPVXGPMF-UHFFFAOYSA-N 497.367 2.574 0 40 JFAB COc1ccc(OC)c(N2CCCn3c2nc2c3c(=O)n(CCc3ccccc3)c(=O)n2C)c1 10102320 LUUMPKAYSBLIHQ-UHFFFAOYSA-N 461.522 2.698 0 40 JFAB CC(C)n1nccc1NC(=O)[C@H](C)OC(=O)c1cccc(S(=O)(=O)NCc2ccco2)c1 10602706 NPGYJVJJPWKNPT-HNNXBMFYSA-N 460.512 2.720 0 40 JFAB Cc1ccc(S(=O)(=O)C2(C(=O)NCc3ccc(N4CCOCC4)nc3)CCCC2)cc1C 10719944 YBSWEGGWROFCRW-UHFFFAOYSA-N 457.596 2.938 0 40 JFAB O=C(NCCc1cn2ccccc2n1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 12544618 YPBBDXPMEPQOOK-UHFFFAOYSA-N 481.500 2.612 0 40 JFAB O=C1CC(=O)Nc2cc(S(=O)(=O)Nc3cc(C(F)(F)F)ccc3-n3cccn3)ccc2N1 12584798 XHRKKMDLWHLGQT-UHFFFAOYSA-N 465.413 2.973 0 40 JFAB Cn1c(=O)[nH]c(=O)c2ccc(C(=O)/N=c3/sccn3Cc3ccc(Cl)cc3Cl)nc21 12855789 WLUOBKSEOBKSIE-LYBHJNIJSA-N 462.318 2.581 0 40 JFAB O=C(OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1csc2c1CCCC2 15276744 BHGDNYIHRGGLHB-UHFFFAOYSA-N 483.011 2.970 0 40 JFAB CN(CC(=O)Nc1cccc(S(N)(=O)=O)c1)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 15351910 UDHPVNCOFSMWKU-UHFFFAOYSA-N 478.880 2.515 0 40 JFAB CC(C)(C)N1C(=O)[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C1=O 20567077 SXZSKKHMFRXSMB-ZBLHWPFVSA-N 453.926 2.807 0 40 JFAB NS(=O)(=O)c1ccc(N2C(=O)C[C@H](Sc3ccc(NC(=O)Cc4ccccc4)cc3)C2=O)cc1 22755033 IERQTPDAGAQTPD-NRFANRHFSA-N 495.582 2.939 0 40 JFAB CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(NC(=O)CN2CCOCC2)cc1 23010595 QAEMIIUVUIFVPI-QHCPKHFHSA-N 468.554 2.847 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)NCc1ccccc1CN1CCOCC1 23866859 GOIFZMFTGCJYET-UHFFFAOYSA-N 457.596 2.542 0 40 JFAB Cc1cccc(C)c1-n1nnnc1SCC(=O)NCc1ccc(CN2CCOCC2)cc1 23908014 MEQQJXHHWIRLHJ-UHFFFAOYSA-N 452.584 2.520 0 40 JFAB COc1ccc(C(=O)NCc2nnc3ccc(C(F)(F)F)cn23)cc1S(=O)(=O)NC1CCCC1 26877758 NBTMOKGGVURSKW-UHFFFAOYSA-N 497.499 2.908 0 40 JFAB CCOC(=O)C1=C(Cn2cnc3ccc(Br)cc3c2=O)NC(=O)N[C@H]1c1ccco1 27240189 NIVSKWCMFZNPAC-KRWDZBQOSA-N 473.283 2.623 0 40 JFAB NC(=O)C1CCN(C(=O)c2ccccc2NS(=O)(=O)c2ccc(Br)cc2)CC1 32716534 IVUDRRCFOUQTPL-UHFFFAOYSA-N 466.357 2.587 0 40 JFAB O=C(CN1C(=O)c2ccccc2C1=O)Nc1cccc(OCc2cc(=O)n3ccccc3n2)c1 33268523 CCIPOCZQNACDMT-UHFFFAOYSA-N 454.442 2.508 0 40 JFAB COc1ccc(Nc2cc(C)nc(NCCNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)n2)cc1 38670728 JBUTWEGLKVPMEI-UHFFFAOYSA-N 484.582 2.629 0 40 JFAB CCOC(=O)c1cccc(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)c1C 44911744 MRYYJXHRLPJFQF-SFHVURJKSA-N 452.916 2.991 0 40 JFAB CN(Cc1ccc(Cl)c(Cl)c1)C(=O)CN1C(=O)N[C@](C)(c2cccc(C(N)=O)c2)C1=O 58304518 ZDIIEKZKHXZEKC-OAQYLSRUSA-N 463.321 2.518 0 40 JFAB O=C(CN1CCN(c2ccc(O)cc2)CC1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl 59854154 LIZDQGWOLVPHJH-UHFFFAOYSA-N 479.002 2.591 0 40 JFAB O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NC[C@@H]1CCCCN1Cc1ccccc1 68787638 MKJDUPOXHMLGRV-QHCPKHFHSA-N 486.638 2.561 0 40 JFAB C[C@@H]1CCCCN1S(=O)(=O)c1ccc2c(cnc(=O)n2CC(=O)NCc2ccccc2Cl)c1 71772511 JVCBUOKTXVCXMO-MRXNPFEDSA-N 488.997 2.929 0 40 JFAB CS(=O)(=O)N1CCN(c2c(S(=O)(=O)c3ccc(F)c(F)c3)cnc3ccc(F)cc23)CC1 71775288 NDKBENNFBOTRNN-UHFFFAOYSA-N 485.509 2.567 0 40 JFAB COc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4cccc(C(F)(F)F)c4)[C@@H]3C2=O)cc1OC 95481452 VGIKSWBCMOKSBF-ROUUACIJSA-N 477.399 2.655 0 40 JFAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 222636281 QATJOTSISPQDIH-QFIPXVFZSA-N 492.617 2.771 0 40 JFAB CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 223477878 AWWAEECSKFCMTQ-NRFANRHFSA-N 459.612 2.665 0 40 JFAB Cc1ccc(C(C)C)c(OCC(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 224494048 JCSJQIXMOKQJBN-UHFFFAOYSA-N 476.595 2.713 0 40 JFAB CC[C@H](C(=O)NCc1ccc(CN2CCOCC2)cc1)N(c1ccc(F)cc1)S(C)(=O)=O 224568153 HWYQILVRISQJIX-JOCHJYFZSA-N 463.575 2.519 0 40 JFAB COc1ccc(OC)c(N([C@@H](C)C(=O)NCc2ccccc2CN2CCCC2)S(C)(=O)=O)c1 224793998 VSVGIEDQZIQJSM-SFHVURJKSA-N 475.611 2.771 0 40 JFAB CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 225391132 QGCHQVPVFAGCHX-KRWDZBQOSA-N 466.003 2.886 0 40 JFAB Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)N[C@H](C)C(=O)O)S3)[C@@H](c3ccc(O)cc3)C2)cc1 252494749 ODNWPTRWKQYMAO-XMCHAPAWSA-N 480.546 2.829 0 40 JFAB CO[C@]12C[C@@H]3[C@H]([C@H](C)C1=CC(=O)O2)[C@H](O)[C@H](OC(C)=O)[C@@H]1C(C)(C)[C@H](OC(C)=O)CC[C@]13C 253389909 MIFAMIONJNEQDA-ZDRJFGDKSA-N 464.555 2.765 0 40 JFAB biogenic,in-vitro COc1ccccc1CC(=O)N1CC[C@H](Oc2ccccc2)[C@@H](CC(=O)N2CCN(C)CC2)C1 257299668 RRAFTHJNQCSTOF-DHLKQENFSA-N 465.594 2.698 0 40 JFAB COC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4[C@@H]5C[C@H](C=C5C)[C@H]4C3=O)c2)cc1 408669281 VOAWYCMQECXTFO-RMVZNSSTSA-N 488.496 2.970 0 40 JFAB COC(=O)c1c(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCOCC3)c2)sc2c1CCCC2 408693544 ZGYDIUDKUZCDSQ-UHFFFAOYSA-N 494.591 2.695 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3O)c(=O)n2[C@@H]1c1ccc(F)cc1 408801150 RQUVJOPQIXZISY-JKALPCAWSA-N 468.506 2.652 0 40 JFAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(=O)O)cc3)c(=O)n2[C@H]1c1cc(Cl)ccc1OC 408933999 CEDBFNWCZPDRKV-JYWRCUDFSA-N 498.944 2.768 0 40 JFAB O=C(COc1ccc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1)N1CCOCC1 409240900 VHHCQWYNLCMCAR-MOSHPQCFSA-N 455.898 2.671 0 40 JFAB COC(=O)C[C@H](c1c(C)nn(-c2ccccn2)c1C)c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O 604419761 XSSNPSGANKLHNP-LJQANCHMSA-N 476.537 2.721 0 40 JFAB Cc1nc(CC(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@H](C)NC(=O)C2)cs1 643559448 XLONHEBXCPRPCF-AWEZNQCLSA-N 479.002 2.583 0 40 JFAB CN1CCN2[C@H](C1)C(=O)N(Cc1ccccc1)C21CCN(C(=O)c2ccc(Cl)cc2)CC1 1772595847 ODDXNXIKGOIMME-JOCHJYFZSA-N 452.986 2.931 0 40 JFAB COc1cccc(N(CC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)S(C)(=O)=O)c1 628041 DEERXOVOJJHUFC-UHFFFAOYSA-N 451.976 2.772 0 40 JFAB O=C(COc1ccccc1)N1C[C@@H]2C[C@H](C1)c1c(NS(=O)(=O)c3ccccc3)ccc(=O)n1C2 8263727 WICKDZKETVILIK-RBUKOAKNSA-N 479.558 2.674 0 40 JFAB biogenic,in-vitro Cc1cn2c(=O)c(S(=O)(=O)N3CCN(c4cc(Cl)ccc4C)CC3)c(C)nc2s1 8589415 UTPSOBYSXIWBLC-UHFFFAOYSA-N 452.989 2.846 0 40 JFAB COc1ccc(-c2nc3scc(CCNS(=O)(=O)c4ccc(NC(C)=O)cc4)n3n2)cc1 8627027 FMUFYGCUFPGJLG-UHFFFAOYSA-N 471.564 2.946 0 40 JFAB CCS(=O)(=O)c1ccc(O)c(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)c1 8767921 MYMHXPTVKOZUSC-UHFFFAOYSA-N 492.619 2.714 0 40 JFAB COc1cc(C(=O)NCC(=O)OCC(=O)Nc2cccc(C(F)(F)F)c2)cc(OC)c1OC 8788489 QBNMYHCRWXVKET-UHFFFAOYSA-N 470.400 2.643 0 40 JFAB COc1cccc(N2C[C@H](C(=O)Nc3nnc(SCC(=O)NC4CCCC4)s3)CC2=O)c1 8907600 YJHMFFBNGMLOHQ-CYBMUJFWSA-N 475.596 2.689 0 40 JFAB CCCCn1c(N)c(N(CC)C(=O)c2ccc(OCc3c(C)noc3C)cc2)c(=O)[nH]c1=O 9172913 FJOQJZDJINULFO-UHFFFAOYSA-N 455.515 2.769 0 40 JFAB COc1ccc([C@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)COC(=O)c2cc(=O)[nH]c(=O)[nH]2)cc1 9491020 REXDKORCQUBNSB-HSZRJFAPSA-N 498.495 2.760 0 40 JFAB Cn1c(N)c(C(=O)CSc2nc(-c3cccs3)c(-c3cccs3)[nH]2)c(=O)n(C)c1=O 9643924 QRNLNMUSIQPYQS-UHFFFAOYSA-N 459.578 2.821 0 40 JFAB CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OCC(=O)Nc1cc(OC)cc(OC)c1 9761928 FLEFOADPTYWJOJ-UHFFFAOYSA-N 471.441 2.583 0 40 JFAB COCCNC(=O)c1c(NC(=O)CSc2nnnn2C2CCCC2)sc2c1CCCC2 9949679 FZUZAMPIDXBBQC-UHFFFAOYSA-N 464.617 2.836 0 40 JFAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)[C@H](C)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)c1 10434114 QLYTUJPXTBOYQJ-LBPRGKRZSA-N 498.941 2.715 0 40 JFAB O=C(CCN1C(=O)COc2ccccc21)OCc1nc2ccccc2c(=O)n1Cc1ccco1 10984366 PDPWNCRUVYDPMD-UHFFFAOYSA-N 459.458 2.897 0 40 JFAB CCCCn1cnc2c1c(=O)n(C[C@H](O)COc1ccc(Br)cc1)c(=O)n2CCC 12627452 CEYVRYHAXRTDNZ-INIZCTEOSA-N 479.375 2.772 0 40 JFAB CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)cc1 12675404 YTACXLCHWSYQKR-GLDPYIMESA-N 487.622 2.807 0 40 JFAB Cc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCCC3)c3ccc4c(c3)OCCO4)n2)cc1 12705153 XDSLMNIUWMJPSZ-UHFFFAOYSA-N 490.564 2.902 0 40 JFAB Cc1sc2nc(CS[C@@H](C)C(=O)N(CC(C)C)[C@H]3CCS(=O)(=O)C3)[nH]c(=O)c2c1C 13016318 PJFWPVGCDJTTRC-GJZGRUSLSA-N 471.670 2.895 0 40 JFAB COc1ccc(C)cc1[C@@H]1c2c(C)nn(C)c2NC(=O)[C@H]1NC(=O)c1cc(OC)c(OC)c(OC)c1 13062982 SOLUKEIMFZTZNQ-YADHBBJMSA-N 494.548 2.954 0 40 JFAB Cc1cc(NC(=O)CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)n(-c2ccccc2)n1 13120939 VRXKZIMRQYDYAR-SFQUDFHCSA-N 465.579 2.738 0 40 JFAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(Cc3cc(=O)n4ccsc4n3)C2=O)cc1 13164306 HWPWFYJHRVQSBW-UHFFFAOYSA-N 476.514 2.769 0 40 JFAB Cc1ccc(N(CC(=O)NCc2ccco2)C(=O)CNS(=O)(=O)c2ccc(F)cc2)c(C)c1 13503147 PEUPVJQVIZUPOC-UHFFFAOYSA-N 473.526 2.663 0 40 JFAB COc1ccc(F)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N2CCN(c3ccccc3)CC2)C1 13580816 KGZBMNXWZNFWLO-GOSISDBHSA-N 461.559 2.584 0 40 JFAB O=C(CCNC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)NCc1cccc(C(F)(F)F)c1 13592793 QFHCTDHAXSGZNP-UHFFFAOYSA-N 497.539 2.929 0 40 JFAB COc1cccc(-c2nc(S(=O)(=O)c3ccc4c(c3)OCCO4)c(N3CCC(C(N)=O)CC3)o2)c1 13693689 UMTFCOLNLCNALC-UHFFFAOYSA-N 499.545 2.656 0 40 JFAB COc1ccc(Oc2c(C)oc3cc(OCC(=O)N[C@H]4C=CS(=O)(=O)C4)ccc3c2=O)cc1 13719912 ZTCQIONTUCPJKV-HNNXBMFYSA-N 471.487 2.708 0 40 JFAB C[C@@H](NC(=O)CSc1nnc(-c2cccs2)n1C1CC1)c1ccc(S(N)(=O)=O)cc1 14157849 BKMVFKOSIZMHLK-GFCCVEGCSA-N 463.610 2.958 0 40 JFAB COc1ccc(COC[C@@H](O)CN2C(=O)N[C@](C)(c3ccc(Br)cc3)C2=O)cc1 15503390 ZJNDDQKNZRVEQG-LAUBAEHRSA-N 463.328 2.802 0 40 JFAB Cc1cccc2c(=O)n(CCC(=O)Nc3c(C(=O)N4CCOCC4)oc4ccccc34)cnc12 16470769 AYXGCXGZZUEFAV-UHFFFAOYSA-N 460.490 2.952 0 40 JFAB C[C@@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)c2ccc(CCNS(C)(=O)=O)s2)C1=O 16802216 XDAPECCGEBOTMX-QHCPKHFHSA-N 485.587 2.643 0 40 JFAB COc1cc(OC)cc(-c2noc(Cn3cnc4c(nnn4Cc4cccc(Cl)c4)c3=O)n2)c1 16845473 KLFYVVNLJZIXTJ-UHFFFAOYSA-N 479.884 2.805 0 40 JFAB CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)CCS(=O)(=O)c2ccc3c(c2)OCCO3)c1C 18359116 DEGJAILZSMADPT-OAHLLOKOSA-N 463.508 2.584 0 40 JFAB C[C@H]1CN(Cc2csc(NC(=O)c3cccc(S(=O)(=O)NCC(F)(F)F)c3)n2)C[C@H](C)O1 22303587 HCHWLPHUMLZJIZ-STQMWFEESA-N 492.545 2.845 0 40 JFAB CN(C)S(=O)(=O)c1ccc2[nH]c(CN3CCN(Cc4nc5ccccc5s4)CC3)nc2c1 22924400 IGIIZRKRJGXTNF-UHFFFAOYSA-N 470.624 2.741 0 40 JFAB CCOc1cc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)ccc1OCc1ccncc1 23043653 OTGIDUMBBOMKOA-UHFFFAOYSA-N 455.536 2.679 0 40 JFAB COc1ccc(CN2CCN(C(=O)CCCn3cnc4c(C)cccc4c3=O)CC2)cc1F 24616305 RZLAWXYOMKZSHO-UHFFFAOYSA-N 452.530 2.977 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCN(CCC(=O)Nc3ccc(N4CCOCC4)cc3)CC2)cc1 24954930 LZRHMLUVRIQNOA-UHFFFAOYSA-N 486.638 2.557 0 40 JFAB COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OCC(=O)c1cc(C)n(CC(F)(F)F)c1C 25540121 LINYMYJWSRGASU-UHFFFAOYSA-N 486.443 2.507 0 40 JFAB CC(=O)Nc1ccc2c([C@H](C(=O)O)N3CCN(c4ncc(Br)cn4)CC3)c[nH]c2c1 32092008 LCLPPROPKHLEGV-GOSISDBHSA-N 473.331 2.627 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3)c(=O)n2[C@H]1c1cc(OC)ccc1OC 33406053 SQCJSPIJQQSVFJ-RQLGBQGVSA-N 494.569 2.824 0 40 JFAB CCOC(=O)N1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2C)CC1 33620602 AONQZQGZUSXJDX-UHFFFAOYSA-N 475.567 2.784 0 40 JFAB O=C(CN1CCC2(CC1)N=C(c1ccc(Br)cc1)C(=O)N2)NCc1ccc(F)cc1 35430638 OHUVFLYFPBRIKJ-UHFFFAOYSA-N 473.346 2.616 0 40 JFAB COc1ccc2[nH]c(C(=O)N[C@H](C)C(=O)N3CCN(Cc4ccccc4)CC3)cc2c1OC 36569413 IGYBTXGQLHXMGT-QGZVFWFLSA-N 450.539 2.648 0 40 JFAB C[C@@H]1C[C@@H](C)CN(C(=O)CN2CCN(C(=O)[C@@H](Cc3ccccc3)NC(=O)c3ccccc3)CC2)C1 37187852 CDKXVHCDEJJXND-JQYIIUTOSA-N 490.648 2.676 0 40 JFAB O=C(CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccs1)NCc1ccco1 39527384 RNANFYJJTAEVRZ-LJQANCHMSA-N 450.520 2.596 0 40 JFAB CC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)NCCc2coc(-c3ccc(C)cc3)n2)cc1 58175276 LWHGNMFKOQGKNW-UHFFFAOYSA-N 455.536 2.832 0 40 JFAB CCN(CC)[C@@H](CNC(=O)N1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1)c1ccccc1 59264536 UWCQCDRBBKQMLF-QHCPKHFHSA-N 462.598 2.833 0 40 JFAB O=C(Cn1c(=O)n(-c2cc(F)cc(F)c2)c(=O)c2sccc21)NCc1ccc2c(c1)OCO2 67218736 WXCPMRPTRAPTER-UHFFFAOYSA-N 471.441 2.537 0 40 JFAB COc1ccc2c(C)c(CC(=O)Nc3ccc4c(c3)C(=O)N3CCC[C@H]3C(=O)N4)c(=O)oc2c1OC 96114244 SRMNAUDTTQNNHU-IBGZPJMESA-N 491.500 2.857 0 40 JFAB biogenic CN(C(=O)COC(=O)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)[C@]1(c2ccccc2Cl)CCCCC1=O 102865791 ULBZTMDBKQEXKL-QLODZENZSA-N 486.952 2.631 0 40 JFAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1nc(-c2ccc(C)cc2)no1 223115300 KEHXHDRSPAUAMV-IBGZPJMESA-N 458.540 2.915 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 223709938 OVXPRHNBMIBCNJ-QGZVFWFLSA-N 481.018 2.506 0 40 JFAB CC[C@@H](C(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1ccc(F)cc1)S(C)(=O)=O 223863242 KMTIDZQTIPPVHQ-LIRRHRJNSA-N 456.561 2.651 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)NCc1ccc(CN2CCCCC2)cc1 224527217 GRZBUKILLYJXLY-UHFFFAOYSA-N 484.666 2.847 0 40 JFAB C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@@H]2[C@@]3(O)CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@]12C 248229985 KOCNPPLKGVJDEM-BTVRESHBSA-N 465.631 2.709 0 40 JFAB biogenic,in-vitro NCCCCC(=O)N1CCC[C@@](COc2cccc(Cl)c2)(CC(=O)N2CCOCC2)C1 257247205 IXYCPQVWWGYMLE-HSZRJFAPSA-N 451.995 2.706 0 40 JFAB CO[C@H]1c2c(ccc(C(=O)NCCNc3ccccn3)c2O)O[C@@H]2C[C@H]3C[C@H](C3(C)C)[C@]12O 257280097 OJKREZTZCKAKGS-WQTRVTEISA-N 453.539 2.875 0 40 JFAB O=C(O)CN1C(=O)N/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(Br)c2)C1=O 408589227 DHVCFCOBXYCXQJ-OVCLIPMQSA-N 475.251 2.704 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1C(=O)N1CCOCC1 408627224 YMBVCEKFLMFCNE-UHFFFAOYSA-N 463.987 2.632 0 40 JFAB COc1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1 408662132 MXQNMCSHCYIADG-NZKJHGSESA-N 474.513 2.595 0 40 JFAB COC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)c2)cc1 408670210 WWHAGOWRUYFVPI-WOJBJXKFSA-N 462.458 2.724 0 40 JFAB CCOC(=O)N1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(C(C)C)ccc3OC)C2)CC1 408701068 QUGSIHDAGSYBDP-LJQANCHMSA-N 481.615 2.520 0 40 JFAB Cc1c(NC(=O)[C@H](C)OC(=O)C[C@@H]2Sc3ccccc3NC2=O)c(=O)n(-c2ccccc2)n1C 2620442 YQZBDSLRIRIKPW-KXBFYZLASA-N 480.546 2.858 0 40 JFAB Cc1cccc(C)c1-n1c(SCC(=O)NCCN2C(=O)CSC2=O)nc2ccccc2c1=O 2623741 JZBGQVFBCPDKED-UHFFFAOYSA-N 482.587 2.906 0 40 JFAB COc1ccccc1NS(=O)(=O)c1cc(C(=O)N2CCN(C(=O)c3ccco3)CC2)ccc1F 3349495 ZFARGNGKUNJVCQ-UHFFFAOYSA-N 487.509 2.826 0 40 JFAB COC(=O)c1cccc(NC(=S)N[C@H]2CO[C@@H]3[C@H](OC(=O)Nc4ccccc4)CO[C@H]23)c1 3841718 RYIUHXHSXGSWKQ-WJFTUGDTSA-N 457.508 2.543 0 40 JFAB biogenic,in-vitro O=C(Nc1nc(CC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)cs1)c1cccs1 8772002 YJDJDNWDXMVSGZ-UHFFFAOYSA-N 494.595 2.672 0 40 JFAB CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)[C@H]1CC(=O)N(Cc2ccccc2Cl)C1 9221338 HOYFZRNQLYXGFY-IBGZPJMESA-N 484.984 2.622 0 40 JFAB O=C(N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2CCc1ccccc1)c1ccccc1Cl 9419196 HPPHGRCVCVUBDH-OAQYLSRUSA-N 492.841 2.572 0 40 JFAB C[C@@]12CCC(=O)N1[C@H](C(=O)OCC(=O)/N=c1\sccn1Cc1ccccc1Cl)CS2 9547084 VOVRVDLIVWZDBU-KQDRKICRSA-N 465.984 2.676 0 40 JFAB COc1ccccc1N(CCC(N)=O)C(=O)C1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1 9646608 DFMFWXPSHYDASR-UHFFFAOYSA-N 473.595 2.621 0 40 JFAB COCCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 9667771 RXNVQYWEUXWWHE-UHFFFAOYSA-N 465.959 2.753 0 40 JFAB COC(=O)Cn1c(=O)c2c(nc3n(-c4ccc(Cl)cc4)c(-c4ccccc4)cn23)n(C)c1=O 9713374 AINWXOQVHRYROG-UHFFFAOYSA-N 463.881 2.632 0 40 JFAB CCOc1ccccc1-n1c(C)c(C)n2c3c(=O)n(CC(=O)C(C)(C)C)c(=O)n(C)c3nc12 10271893 TUBMGESRYXXNSF-UHFFFAOYSA-N 451.527 2.769 0 40 JFAB CCN(CCc1ccncc1)S(=O)(=O)c1c(C)cc(N2CCCCS2(=O)=O)cc1C 11907630 ZBCFTXPHYNJTHY-UHFFFAOYSA-N 451.614 2.882 0 40 JFAB Cc1cc(C)n(CCCNC(=O)c2cc(S(=O)(=O)NC3CC3)ccc2Br)n1 12586004 YXYWQAJGSONODG-UHFFFAOYSA-N 455.378 2.523 0 40 JFAB CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)CCNS(=O)(=O)c1ccccc1F 12749956 SLXPHNUCHVQRNC-UHFFFAOYSA-N 462.330 2.898 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(NS(=O)(=O)c3ccc(Br)s3)CC2)cc1 12767853 GHOZZEMFIXOLET-UHFFFAOYSA-N 495.442 2.651 0 40 JFAB Cn1ncc2c(N3CCN(CC(=O)Nc4cc(-c5ccccc5)nn4-c4ccccc4)CC3)ncnc21 12848955 USPUTEXHLQEBLT-UHFFFAOYSA-N 493.575 2.977 0 40 JFAB O=C(Cn1nc(-c2ccccc2)ccc1=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 12881235 LPCMEHKNJPDXEL-UHFFFAOYSA-N 452.536 2.724 0 40 JFAB Cc1c(C)c2c(OCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)cc3c(c2oc1=O)CCC(C)(C)O3 12898097 RCMLLVRBKDBLTK-OAHLLOKOSA-N 463.552 2.538 0 40 JFAB biogenic Cc1ccccc1Nc1nc(N)nc(CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)n1 13127109 HSZKSVPDXJYPIN-LFIBNONCSA-N 465.583 2.624 0 40 JFAB COc1ccc(OC)c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(F)ccc3OC)C2)c1 13580738 AKAIAVGZDUMFEK-CQSZACIVSA-N 452.504 2.891 0 40 JFAB Cc1cc(N(CC(=O)NCCCN2CCC(C)CC2)S(C)(=O)=O)ccc1Br 13670089 ZQQNYJDJAVYNBS-UHFFFAOYSA-N 460.438 2.762 0 40 JFAB CC(C)(C)c1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3ccc(S(C)(=O)=O)cc3)C2=O)cc1 14162038 MABWYDNYOFJOQL-QHCPKHFHSA-N 457.552 2.793 0 40 JFAB Cc1cc(C(=O)COC(=O)c2ccc(CCNS(C)(=O)=O)cc2)c(C)n1-c1nccs1 14197520 DDGNKVMIIMDSAY-UHFFFAOYSA-N 461.565 2.682 0 40 JFAB COc1ccccc1NC(=O)Cn1cc(OC)c(=O)cc1CN1CCN(c2ccc(F)cc2)CC1 16973705 GDSXKQLLTIZHPU-UHFFFAOYSA-N 480.540 2.966 0 40 JFAB CC1CCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2cccc(OC(F)(F)F)c2)CC(=O)N3)CC1 22610205 KRNTZOHKFDHQCY-CQSZACIVSA-N 465.432 2.969 0 40 JFAB COc1ccc([C@@H](c2nnnn2C[C@@H]2CCCO2)N2CCN(C3CCCC3)CC2)c(OC)c1 22928999 KTWILKWYLMIZCO-REWPJTCUSA-N 456.591 2.519 0 40 JFAB COc1cc(C(=O)N(C)Cc2c(C)nn([C@H]3CCS(=O)(=O)C3)c2C)ccc1OC(F)F 24067783 GHIMVNGJGCKXOE-HNNXBMFYSA-N 457.499 2.742 0 40 JFAB Cc1cc(=O)c(C(=O)N2CSC[C@@H]2C(=O)NCc2ccccc2)nn1-c1ccccc1F 24660704 CKNQEPOFMDEXSE-LJQANCHMSA-N 452.511 2.512 0 40 JFAB COC(=O)c1ccccc1S(=O)(=O)n1c(CCN2CCOCC2)nc2cc(C)c(C)cc21 26439917 OTJOWXVYVWTYPO-UHFFFAOYSA-N 457.552 2.551 0 40 JFAB COc1ccc(N2C(=O)C(=O)N(CC(=O)Nc3ccc(I)cc3C)C2=O)cc1 32736630 PXEZDWUKPDZYIC-UHFFFAOYSA-N 493.257 2.542 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)N2CCN([C@@H](C)c3nc(N)nc(Nc4ccccc4)n3)CC2)c1 32850929 HPGAFNWARMTSJR-SFHVURJKSA-N 467.599 2.882 0 40 JFAB CCN1CCc2nc(NC(=O)[C@@H]3CC(=O)N(CCc4ccc(OC)c(OC)c4)C3)sc2C1 32969099 JDLOVIRYXMOJRP-MRXNPFEDSA-N 458.584 2.568 0 40 JFAB O=C1NC2(CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)N=C1c1ccc(F)cc1 35432724 WLZLHZNPBCCSFK-UHFFFAOYSA-N 455.433 2.944 0 40 JFAB O=C(CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)Nc1ccc(N2CCOCC2)cc1 36259517 SZVRUTMOUPZXTR-UHFFFAOYSA-N 494.617 2.621 0 40 JFAB O=C(NCCSCc1ccccc1F)c1ccc(CS(=O)(=O)N2CCOCC2)cc1 44900012 NALZBKUVBMZMLN-UHFFFAOYSA-N 452.573 2.651 0 40 JFAB COC(=O)C1=C(CN2CCN(c3ccccc3OC)CC2)NC(=O)N[C@@H]1c1ccccc1Cl 57414968 KGUPIXFIOJGCNA-JOCHJYFZSA-N 470.957 2.952 0 40 JFAB Cc1ccc2c(c1)N(S(C)(=O)=O)CC[C@H](C(=O)Nc1ccccc1C(=O)N1CCCC1)O2 64988390 GISJXUACHGSSGR-OAQYLSRUSA-N 457.552 2.787 0 40 JFAB CCOc1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N3CCOCC3)cc1)n2CC 100821095 YQJQHIGUWCOVQY-FCQUAONHSA-N 475.592 2.883 0 40 JFAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N[C@@H](C)COc1ccc(OC)cc1 223172103 QLWYZOUEENAEFT-KKSFZXQISA-N 450.557 2.832 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 223620768 BUBMFXPEVUTRPJ-INIZCTEOSA-N 467.538 2.593 0 40 JFAB CC[C@H](C(=O)Nc1nnc(SCC(=O)OC)s1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 223764055 IDDHLJORVOYEBS-CYBMUJFWSA-N 493.032 2.948 0 40 JFAB C[C@@H](NC(=O)[C@@H](C)N(c1ccc(Cl)cc1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 223845551 XMGWZHSXSNRMKL-ZIAGYGMSSA-N 458.989 2.775 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 225223923 COHDJAIUMSWDIK-MRXNPFEDSA-N 451.976 2.578 0 40 JFAB Cc1ccccc1CN(C(=O)CN(c1ccccc1F)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C 225483912 GNEZJEFDZMVNSU-SFHVURJKSA-N 463.575 2.842 0 40 JFAB COc1ccccc1OC[C@@H](C)NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 225541117 NTYIODFKKKYCHH-IAGOWNOFSA-N 450.532 2.819 0 40 JFAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225549917 KCHLYUZTILJZFD-QRQLOZEOSA-N 459.974 2.923 0 40 JFAB C[C@@H]1CCCN([C@@H](c2cc3cc4c(cc3nc2O)OCO4)c2nnnn2C[C@H]2CCCO2)C1 253499982 BRPYVDXPMKQHJZ-NVAPDCRFSA-N 452.515 2.656 0 40 JFAB CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1cc2cccc(C)c2nc1O)C[C@H]1CCCO1 253500432 NTLSGMDWYIJVTL-UXHICEINSA-N 468.558 2.931 0 40 JFAB COC(=O)c1cc(NS(=O)(=O)c2ccc(O[C@H](C)C(=O)NCC(C)C)cc2)cc(C(=O)OC)c1 408587318 BLABVSDMJYYBIW-OAHLLOKOSA-N 492.550 2.600 0 40 JFAB Cc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1OCC(=O)N1CCC(C(N)=O)CC1 408675109 GMGJSQQROSUXAS-UHFFFAOYSA-N 465.959 2.552 0 40 JFAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NC1CCCCC1)c1ccc2c(c1)OCO2 409410949 BBZFHSKBVOAIOO-UHFFFAOYSA-N 473.551 2.883 0 40 JFAB C[C@@]1(C(=O)N2CCC3(CC2)Cc2nn(Cc4ccc(F)cc4)c(=O)c(=O)n2C3)CC=CCC1 585105968 HXODDKAZZROSOK-XMMPIXPASA-N 452.530 2.504 0 40 JFAB Cn1c(=O)oc2cc(NC(=O)c3ccccc3NS(=O)(=O)c3ccc4nc(O)[nH]c4c3)ccc21 590484354 JXECGIZWVASJJX-UHFFFAOYSA-N 479.474 2.767 0 40 JFAB O=C1NC[C@]2(CCCCCOc3ccc(Cl)cc31)CCCN(C(=O)CN1CCOCC1)C2 643559574 YQHVWZBIUOBFHX-DEOSSOPVSA-N 464.006 2.964 0 40 JFAB O=C(c1c(F)cccc1F)N1CCC(c2nc(=O)c3nnn(Cc4ccccc4)c3[nH]2)CC1 1325081 HXTNWXJKLDQGQZ-UHFFFAOYSA-N 450.449 2.861 0 40 JFAB O=C(CCC1CCCCC1)N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccccc1 2410255 NWLHRFJBWHYNIM-OAQYLSRUSA-N 464.444 2.712 0 40 JFAB Cc1c(NS(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)c(=O)n(-c2ccccc2)n1C 4001679 RJTQUJZJGXCULE-UHFFFAOYSA-N 452.536 2.584 0 40 JFAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)NC(=O)Nc2ccc3c(c2)OCO3)C1=O 8745390 KZUWDXRDQWDHAC-DEOSSOPVSA-N 460.446 2.684 0 40 JFAB COc1ccc(NC(=O)C2(N(C(=O)Cn3nnnc3N)c3ccc(OC)cc3)CCCCC2)cc1 8867227 CPORYPGBTFJXFK-UHFFFAOYSA-N 479.541 2.647 0 40 JFAB O=C(COc1ccccc1)NCC(=O)OCC(=O)Nc1ccccc1C(=O)Nc1ccccc1 9119301 FSUAWQDIRIQGIG-UHFFFAOYSA-N 461.474 2.616 0 40 JFAB C=C1c2ccccc2C(=O)N1[C@@H](C)C(=O)N1CCN(S(=O)(=O)c2cc(C)ccc2C)CC1 9154004 WQJJVAJHCZHJMS-IBGZPJMESA-N 453.564 2.652 0 40 JFAB COC(=O)C1=C(N)Oc2cc(C)n(C)c(=O)c2[C@]12C(=O)N(Cc1ccc(Cl)cc1)c1ccccc12 9189930 PHZZZJLRGDBWAL-SANMLTNESA-N 491.931 2.916 0 40 JFAB C[C@H](NC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12)c1ccc(S(N)(=O)=O)cc1 9318444 DITHCQMJRJDVSL-INIZCTEOSA-N 462.531 2.583 0 40 JFAB 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CCCCN1CCN(C(=O)c2cn(CCCOC)cc3c(=O)n(-c4ccccc4)nc2-3)CC1 16839168 BLTOEDVNYGKJDU-UHFFFAOYSA-N 451.571 2.733 0 40 JFAB COc1ccc(COn2c(=O)c(-c3ccc(OC)c(OC)c3)[n+]([O-])c3ccccc32)cc1OC 16957321 QSCQKJJSCCDYJT-UHFFFAOYSA-N 464.474 2.965 0 40 JFAB CCc1ccc(NC(=O)C(=O)NCCN2CCN(C(=O)c3ccc(Br)cc3)CC2)cc1 19831097 VFGNRHPKXZREQM-UHFFFAOYSA-N 487.398 2.524 0 40 JFAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3cccc(OC)c3)CC2)N[C@@H]1c1ccc(Cl)cc1 20637150 VWAUZPFSQBPMKT-NHCUHLMSSA-N 470.957 2.877 0 40 JFAB COc1ccc(C(=O)NCC2(N3CCOCC3)CCCCC2)cc1S(=O)(=O)NC1CCCC1 22754316 LXALIENBEQLXIO-UHFFFAOYSA-N 479.643 2.681 0 40 JFAB Cc1ccccc1CN1CCN(C(=O)CN2CCN(CC(=O)Nc3c(C)cccc3C)CC2)CC1 22930640 IYFOURONCWHGPR-UHFFFAOYSA-N 477.653 2.512 0 40 JFAB CCc1nc(COC(=O)[C@H](CCS(C)(=O)=O)NC(=O)c2ccccc2Br)cs1 23076991 QIZZXUCBRJQNIL-HNNXBMFYSA-N 489.413 2.745 0 40 JFAB O=C(c1cc(-c2ccc(Br)cc2)n[nH]1)N1CCN(c2nnnn2-c2ccccc2)CC1 24777122 XTLGPCHXIGDNCV-UHFFFAOYSA-N 479.342 2.777 0 40 JFAB COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2cccc(Cn3ccnc3)c2)CC1 25171040 RXLSFHBTMVJKBJ-UHFFFAOYSA-N 482.562 2.757 0 40 JFAB CCOC(=O)N1CCN(S(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCCC3)c2)CC1 26119846 ZKRBBSGNUUGMRC-UHFFFAOYSA-N 469.629 2.888 0 40 JFAB CN(C)[C@H](CNC(=O)CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1cccs1 27678454 LQMIWVNQVYXZHY-OAHLLOKOSA-N 465.519 2.734 0 40 JFAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)Nn2cnc3ccccc32)C(C)C)c1 28819201 CQTJXWQLCQCIQA-NRFANRHFSA-N 471.583 2.592 0 40 JFAB Cc1nc2c(C(=O)NC[C@H]3CCCO3)nc(-c3cccs3)cc2n1[C@H]1CCS(=O)(=O)C1 32616378 PEOHOQFDOFEHFB-LSDHHAIUSA-N 460.581 2.737 0 40 JFAB CCN(CC(=O)N1c2ccccc2NC(=O)C[C@H]1C)Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1 35414248 GWTSABMKIGNKKP-OAHLLOKOSA-N 479.537 2.526 0 40 JFAB CCNc1nc(CSc2nc3ccccc3c(=O)n2CC(=O)OC)c(C(=O)OCC)s1 36615093 KGSBUPKAFQAVOA-UHFFFAOYSA-N 462.553 2.927 0 40 JFAB C[C@H](NC(=O)CN1C[C@H](C(=O)N2CCOCC2)Oc2ccccc21)c1ccc(Br)cc1 40002674 SWHMOGPOKVQEBN-HRAATJIYSA-N 488.382 2.753 0 40 JFAB 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JFAB CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c(N3C(=O)CCC3=O)c2)cc1Cl 225543961 LMQMQSCZPQRZFV-UHFFFAOYSA-N 466.899 2.980 0 40 JFAB CCOc1ccc(CNC(=O)[C@@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)cc1OCC 225603973 HMJKTVJTVNLYHZ-MRXNPFEDSA-N 450.557 2.964 0 40 JFAB C[C@@]12CCC(=O)N1[C@@H](C(=O)NCCN1C(=O)S/C(=C/c3ccc(OC(F)F)cc3)C1=O)CS2 229727595 OYMSCMUUMQSSLT-HWQZVLEKSA-N 497.545 2.895 0 40 JFAB Cc1nc(C)c(C(=O)N2CC[C@H](Oc3ccccc3)[C@@H](CC(=O)N3CCN(C)CC3)C2)s1 257267059 MFUHHNIOBKEHLA-FPOVZHCZSA-N 456.612 2.834 0 40 JFAB COc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1NC(=O)c1ccc(C)cc1 408557146 LIKLJKLZVJHRMP-UHFFFAOYSA-N 475.548 2.704 0 40 JFAB COc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(Cl)c(Cl)c3)C2)cc1 408652657 GLLMBKJMLPFOOL-CYBMUJFWSA-N 480.304 2.677 0 40 JFAB Cc1cc(NC(=O)COC(=O)[C@@H](C)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(C)cc1Br 408667501 UGTCSJXBXBKSFY-AFGWGNBWSA-N 475.339 2.743 0 40 JFAB COC(=O)c1cc(NC(=O)CCCN(c2ccc(C)cc2)S(C)(=O)=O)cc(C(=O)OC)c1 408695239 OZWMGAAEIPXSDF-UHFFFAOYSA-N 462.524 2.753 0 40 JFAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(=O)O)cc3)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC 408934000 CEDBFNWCZPDRKV-JZVSFUAJSA-N 498.944 2.768 0 40 JFAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)o3)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC 408949937 SZLMKCFSEDGIRQ-ZZODWALSSA-N 487.965 2.729 0 40 JFAB CN(C)CCOc1cccc(CNC(=O)Nc2ccc3c(ccn3CC(=O)N3CCOCC3)c2)c1 521086202 NQABNDTVKWXASY-UHFFFAOYSA-N 479.581 2.762 0 40 JFAB O=C(c1cc(O)nc(O)n1)N1CCC2(CCCCc3ccccc3OC[C@@H]3CCCN3C2=O)CC1 643557118 FVTVOSWLZDGMRW-IBGZPJMESA-N 480.565 2.907 0 40 JFAB COC(=O)Nc1ccc(OC(=O)CCC(=O)OCC(=O)Oc2ccc(NC(=O)OC)cc2)cc1 2061000983 RFEBEXLADBZYIV-UHFFFAOYSA-N 474.422 2.878 0 40 JFAB CCn1nc(C(=O)OCC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c2ccccc2c1=O 3311230 SVWSLHWLGWPWQT-UHFFFAOYSA-N 483.546 2.631 0 40 JFAB O=C1CN(C(=O)CN2C(=O)N[C@@](Cc3ccccc3)(c3ccccc3)C2=O)c2ccccc2N1 3599324 XFCIIMZVDSXXIY-SANMLTNESA-N 454.486 2.662 0 40 JFAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)CNC(=O)c2ccc(N3CCCC3=O)cc2)c1 8704881 WXGUFNDQTSZWRZ-NRFANRHFSA-N 451.523 2.924 0 40 JFAB CCCCN(C(=O)CSc1nnc(-c2ccccc2)n1C)c1c(N)n(CCCC)c(=O)[nH]c1=O 8824410 BZBBKXGGZMOLOU-UHFFFAOYSA-N 485.614 2.640 0 40 JFAB Cc1cc(=O)oc2cc(OCC(=O)OCC(=O)Nc3sc4c(c3C(N)=O)CCCC4)ccc12 8825261 TWRSRGUZIAELCK-UHFFFAOYSA-N 470.503 2.701 0 40 JFAB CCOC(=O)C1CCN(C(=O)[C@@H](C)OC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1 8889593 PMWXVUCBTCGGLI-CQSZACIVSA-N 489.594 2.529 0 40 JFAB COc1ccc(CN(CC(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)C2CC2)cc1 8918788 SQLIENONJVTERP-QGOAFFKASA-N 469.607 2.805 0 40 JFAB CCn1c(=O)c2sccc2n2c(CCCC(=O)N3CCN(c4ccccc4)CC3)nnc12 9118932 RKFQNSZUYMQOKN-UHFFFAOYSA-N 450.568 2.797 0 40 JFAB O=C(COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)NCc1ccc(Cl)cc1 9613113 QWZCNWBJTMVKSH-UHFFFAOYSA-N 456.973 2.662 0 40 JFAB COc1ccc(-c2ccc(=O)n(CCNS(=O)(=O)c3ccc(Br)cc3)n2)cc1 9844529 KMBYTTCSHBFBRJ-UHFFFAOYSA-N 464.341 2.660 0 40 JFAB COc1cccc(NC(=O)CSc2nnc(CNC(=O)/C=C/c3ccc(OC)c(OC)c3)n2C)c1 10041123 UMVVJEKQZVKAOZ-PKNBQFBNSA-N 497.577 2.901 0 40 JFAB O=C(Nc1ccccc1)C1CCN(C(=O)c2cccc(S(=O)(=O)NC[C@@H]3CCCO3)c2)CC1 10217874 PYPYOVRFIGORFP-NRFANRHFSA-N 471.579 2.635 0 40 JFAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccc(S(C)(=O)=O)cc1 10966731 PYNIFPDEQOZGAL-OAHLLOKOSA-N 468.572 2.507 0 40 JFAB NS(=O)(=O)c1ccc(CNC(=O)C2CCN(C(=O)c3cccc4ccccc34)CC2)s1 11205626 WCKBYBDJXNQLBU-UHFFFAOYSA-N 457.577 2.717 0 40 JFAB COc1ccc(N2C[C@@H](C(=O)Nc3cc(-c4cccs4)nn3-c3nc(C)cc(=O)[nH]3)CC2=O)cc1 11854476 GPCLQLCGVTXNRH-HNNXBMFYSA-N 490.545 2.993 0 40 JFAB Cc1ccc(CNC(=O)[C@@H](CCS(C)(=O)=O)NC(=O)c2ccccc2Br)cc1 12786355 VZYMFKKSBFACRK-GOSISDBHSA-N 467.385 2.607 0 40 JFAB COc1cc(OC)c(C2=NO[C@H](C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2)cc1Cl 12848118 JZGFZMIWTZALCU-QHCPKHFHSA-N 487.940 2.923 0 40 JFAB CC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)Cc3csc(-c4ccco4)n3)CC2)c1 12855230 YRBDGJJSDIKQIK-UHFFFAOYSA-N 459.549 2.681 0 40 JFAB CC(C)Cn1cnc2c1c(=O)n(CC(=O)N[C@H]1CCCC[C@@H]1C)c(=O)n2Cc1ccccc1 13071594 HBKLXVOPSJWRQC-ICSRJNTNSA-N 451.571 2.759 0 40 JFAB CC(C)Cn1c(=O)c(CCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc2cc(Cl)ccc21 13607741 JZXKFRAPFPENIG-UHFFFAOYSA-N 462.959 2.925 0 40 JFAB CCC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)c2ccc3c(c2)CCN3S(=O)(=O)CC)C1=O 14181901 AFLGTYFWDCANHO-DEOSSOPVSA-N 469.563 2.829 0 40 JFAB COc1cc(C2=NO[C@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)c2ccc(C)cc2)ccc1OCC(N)=O 15972263 YZESVBKUTZJSOS-HOFKKMOUSA-N 485.496 2.949 0 40 JFAB C[C@]1(CCc2ccc(O)cc2)NC(=O)N(CC(=O)Nc2ccc(I)cc2)C1=O 16046348 YCUYMLDSMNMTOJ-HXUWFJFHSA-N 493.301 2.879 0 40 JFAB CC(=O)c1ccc(NC(=O)CSc2ncc(CO)n2CC(=O)NCc2ccc(C)cc2)cc1 17041417 MOGGLNPSXLHLBZ-UHFFFAOYSA-N 466.563 2.934 0 40 JFAB COCCn1nnnc1[C@@H](c1cc2cccc(C)c2[nH]c1=O)N1CCN(c2cccc(C)c2C)CC1 19235604 WUGHXIBKFNTUMD-RUZDIDTESA-N 487.608 2.998 0 40 JFAB Cc1ccc2cc(CN(CCCN3CCOCC3)C(=S)NC[C@@H]3CCCO3)c(=O)[nH]c2c1C 19823500 AIXSJNQFLOJKQJ-QFIPXVFZSA-N 472.655 2.723 0 40 JFAB Cc1c(NC(=O)c2ccc(CS(=O)(=O)N3CCCC3)cc2)c(=O)n(-c2ccccc2)n1C 20451689 MIGWHXZBZPYMMT-UHFFFAOYSA-N 454.552 2.662 0 40 JFAB CC(C)[C@H](NC(=O)[C@@H]1COc2ccccc2O1)C(=O)N1CCN(c2cccc(Cl)c2)CC1 20722503 XUDCICFUMMMBSN-VXKWHMMOSA-N 457.958 2.969 0 40 JFAB CCOc1ccc(Oc2ccc(NC(=O)C3=NN([C@H]4CCS(=O)(=O)C4)C(=O)CC3)cc2)cc1 22402288 YHKFBMFMRIEOGA-KRWDZBQOSA-N 471.535 2.982 0 40 JFAB CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCOCC3)c2)cc1Cl 22521851 TVTMLIWNNBWKLU-UHFFFAOYSA-N 482.942 2.799 0 40 JFAB CCOC(=O)Cc1csc(NC(=O)CSc2nncn2-c2cccc(NC(C)=O)c2)n1 23076540 KBWLVYYUOBZFEP-UHFFFAOYSA-N 460.541 2.519 0 40 JFAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)Nc1c(C)cccc1C 25355940 NJFJSXIFDBMEDF-UHFFFAOYSA-N 458.511 2.679 0 40 JFAB CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN(Cc2c(C)nc3ccccn23)CC1 25638331 QYYQFWSLYUDUIH-HSZRJFAPSA-N 458.566 2.516 0 40 JFAB CCOC(=O)c1c(NC(=O)[C@@H](C)Nc2ccc3c(c2)NC(=O)[C@@H](C)O3)sc(C(=O)NC)c1C 29694008 VNSSCMZLBFILJY-VXGBXAGGSA-N 474.539 2.751 0 40 JFAB Cc1cnc2c(S(=O)(=O)N3CCN([C@H](C)C(=O)N4C[C@H](C)C[C@@H](C)C4)CC3)cccc2c1 29834229 UNCGEHQZRWDZJW-VAMGGRTRSA-N 458.628 2.743 0 40 JFAB COc1cc(CN(C)C(=O)c2sccc2S(=O)(=O)N2CCOCC2)ccc1OC(F)F 32847841 POKZUBIAEMKMAU-UHFFFAOYSA-N 476.523 2.651 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc2nnc(S[C@H](C)C(=O)Nc3ccc4c(c3)OCCO4)n2c1 32858532 QKMBWKYZINXZJT-CQSZACIVSA-N 491.595 2.650 0 40 JFAB Cn1cc(C(=O)Nc2ccc(F)cc2)c(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)n1 33310011 FMLVQRFIAFMAPK-UHFFFAOYSA-N 477.949 2.976 0 40 JFAB CCOc1ccccc1NC(=O)CSc1nnc(CCNC(=O)c2ccc(OC)cc2)n1C 34889895 ZHZPNOOWEKFWEK-UHFFFAOYSA-N 469.567 2.926 0 40 JFAB COc1ccc(C)cc1NC(=O)Cn1nc2c(N3CCSCC3)nc3ccccc3n2c1=O 35425877 YFTVXCNFBYWYKO-UHFFFAOYSA-N 464.551 2.553 0 40 JFAB CCc1cccc(CC)c1NC(=O)CSc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1 36385390 UVELQQNRGGUEIG-UHFFFAOYSA-N 462.641 2.873 0 40 JFAB Cc1ccc(NS(=O)(=O)CCNC(=O)[C@H]2CC(=O)N(c3cccc(Cl)c3)C2)cc1F 40109005 PIDUDQBHIZZSKI-AWEZNQCLSA-N 453.923 2.699 0 40 JFAB O=C(CSc1nnc2c(=O)n(-c3ccc(F)cc3)ccn12)N1CCN(c2ccccc2F)CC1 46047269 BKNSYUBTAZQOIC-UHFFFAOYSA-N 482.516 2.599 0 40 JFAB Cc1ccc(NC(=O)C(=O)NCC2CCN(C(=O)c3ccccc3F)CC2)cc1N1CCCC1=O 49523867 OADHBERYRVNZAK-UHFFFAOYSA-N 480.540 2.868 0 40 JFAB Cc1nc2ccccc2c(=O)n1NC(=O)C1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1 65516691 WYGRNCAOHMHUBV-UHFFFAOYSA-N 468.579 2.999 0 40 JFAB CC(C)n1cnc([C@H]2CN(S(C)(=O)=O)c3ccc(C(=O)NCCc4cccc(F)c4)cc32)n1 96156482 IXCKHWQWDKSBMI-FQEVSTJZSA-N 471.558 2.882 0 40 JFAB CCOc1cc(C)ccc1S(=O)(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2OCC)CC1 96305780 JJANPKDBCBFDJQ-UHFFFAOYSA-N 482.624 2.796 0 40 JFAB CC(=O)N1CCc2cc([C@@H](O)CN3[C@@H]4CC[C@@H]3CC(O)(c3ccc5c(c3)OCO5)C4)ccc21 100492962 PYGZACYHCWQSAK-XPNTWCBSSA-N 450.535 2.872 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)C12C[C@@H]3C[C@@H](C1)CC(n1cncn1)(C3)C2 103122897 HBXNEUHDIKHABL-FFACFXHASA-N 455.584 2.997 0 40 JFAB O=C(O)CCCN1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5ccccc5)[C@@H]34)[C@@H]2C1=O 217613659 RWVOQWRAWNRIMW-XNIKQGSBSA-N 470.572 2.775 0 40 JFAB CNS(=O)(=O)c1ccc(C)c(NC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2)c1 222678798 LBZDPEPIKMXRAH-UHFFFAOYSA-N 489.575 2.721 0 40 JFAB COC(=O)CSc1nnc(NC(=O)[C@H](C)N(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)s1 222687569 AMTHUDRDDDETGY-VIFPVBQESA-N 498.530 2.615 0 40 JFAB Cc1ccc(CNC(=O)[C@H](C)N(Cc2ccc(Cl)cc2)C(=O)CN(C)S(C)(=O)=O)cc1 222816979 QQFNPDKXHNQOIK-KRWDZBQOSA-N 466.003 2.573 0 40 JFAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 224308553 NMWCTCDJDVBELO-QGZVFWFLSA-N 489.569 2.550 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3cccc(CN4CCOCC4)c3)C2)cc1 224756277 XSMCHKRRZHDGDI-HSZRJFAPSA-N 471.623 2.544 0 40 JFAB COC(=O)CSc1nnc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)s1 225062504 XHGCEJSCFVTWLO-UHFFFAOYSA-N 470.598 2.539 0 40 JFAB CC[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccc(S(C)(=O)=O)cc1 225473509 GEJVVSIPZQJMMH-NRFANRHFSA-N 464.609 2.758 0 40 JFAB COC(=O)[C@]1(c2ccccc2)N[C@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]21 245229612 BYCNFUAPZHZIRN-OJXRJRMYSA-N 486.480 2.640 0 40 JFAB CC(C)(C)NC(=O)[C@@H]1CN(Cc2cnc(N3CCCCC3)nc2)C[C@]12Cc1ccccc1C(=O)N2 248241401 OOVDLEHPJLUAJN-WXVAWEFUSA-N 476.625 2.538 0 40 JFAB Cc1cc(C(=O)N2[C@H]3C[C@@]4(C)[C@@H]2CCC[C@H]4N[C@H]3Cc2ccccc2)nc(N2CCOCC2)n1 257282890 OVSKEGFKSAHEDE-VPAAKTDSSA-N 461.610 2.978 0 40 JFAB COc1ccc(C(=O)N2CCN(Cc3ccccc3)C[C@H]2C(N)=O)cc1NCc1ccncc1 257311985 ULXCXMMIAABLHZ-QHCPKHFHSA-N 459.550 2.514 0 40 JFAB CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 260974702 NDWBGYCCWSYVLC-PMACEKPBSA-N 489.638 2.836 0 40 JFAB COc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(Cl)cc3Cl)C2)cc1 408651380 DIELGKHCLFCCRZ-LBPRGKRZSA-N 480.304 2.677 0 40 JFAB COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CCCC[C@@H]1c1noc(C2CC2)n1 603863364 IVRJXYQQEARKRK-VQTJNVASSA-N 451.527 2.856 0 40 JFAB COc1cc([C@H](CC(=O)NC2CCN(CC3CC3)CC2)c2oc(C)cc(=O)c2O)ccc1O 604406349 OBJKRNDVJXRUCQ-IBGZPJMESA-N 456.539 2.881 0 40 JFAB biogenic CC(C)C(=O)N1CCCCC2(CCN(Cc3ccccc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1 643578154 OANCMQBJSIUFPT-XZOQPEGZSA-N 460.615 2.592 0 40 JFAB C[C@@H]1CCCN(C(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)n2C)C1 931299 JCYQTBXHNOBAEA-MRXNPFEDSA-N 463.629 2.617 0 40 JFAB CSc1ccc(-c2ccc3c(c2)C(=O)N2CCN(C(=O)CCC(=O)O)C[C@H]2C(=O)N3)cc1 4222684 KLIMXZKHPRTTLF-IBGZPJMESA-N 453.520 2.545 0 40 JFAB biogenic,in-vitro COc1ccccc1N1CCN(C(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2)CC1 8430473 PCGSGNLWKPNVPC-UHFFFAOYSA-N 495.601 2.901 0 40 JFAB O=C(c1cnn(-c2ccccc2)c1)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 8718706 OLVDWIFITSHIAM-UHFFFAOYSA-N 475.368 2.782 0 40 JFAB CC(=O)c1cccc(NC(=O)[C@@H](C)OC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)c1 8720983 NNUOIMAVLAIECC-QGZVFWFLSA-N 487.578 2.924 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)Nc3ccc4c(c3)OCCCO4)CC2=O)cc1 9223731 UDMYWHICZODLCD-QGZVFWFLSA-N 487.578 2.870 0 40 JFAB CCN(CC)C(=S)SCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 9283244 ZPOTVBKVDUUZQJ-UHFFFAOYSA-N 466.050 2.659 0 40 JFAB CCOC(=O)N1CCN(C(=O)c2cn(C3CC3)c3cc(N4CCN(CC)CC4)c(F)cc3c2=O)CC1 9422996 ZGWPCCKRRBKVDQ-UHFFFAOYSA-N 499.587 2.532 0 40 JFAB Cc1sc2nc(SCC(=O)NCCN3C(=O)CSC3=O)n(-c3ccccc3)c(=O)c2c1C 9439615 BRLNUSFDEYMNDM-UHFFFAOYSA-N 488.616 2.968 0 40 JFAB COc1ccc(CN(C)[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c(OC)c1OC 9492785 RBLLPUPEVGDVEE-QGZVFWFLSA-N 491.610 2.956 0 40 JFAB COc1ccccc1NC(=O)COc1ccc(C(=O)NCc2nnc3ccccn23)cc1OC 9549992 ZQKOYKHHQFFINL-UHFFFAOYSA-N 461.478 2.694 0 40 JFAB Cc1cccc(-n2c(SCC(=O)N3CCN(c4ccccc4F)CC3)nnc2N2CCOCC2)c1 12634570 QAJLMKVACWXYCD-UHFFFAOYSA-N 496.612 2.992 0 40 JFAB NC(=O)c1nsc(C(=O)N(CC(=O)NC2CCCCC2)c2cccc(C(F)(F)F)c2)c1N 12704935 IUNWEUFEARRVEF-UHFFFAOYSA-N 469.489 2.939 0 40 JFAB CSCC[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1ccn(-c2ccccc2)n1 12810402 BHCCNNUTXIIWAF-SFHVURJKSA-N 488.591 2.682 0 40 JFAB Cc1nn(CC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)c(C)c1S(=O)(=O)N(C)Cc1ccco1 12879624 FYQCJEIGGHTNMN-HNNXBMFYSA-N 485.566 2.678 0 40 JFAB CCN1CCN(C(=O)[C@H](C)OC(=O)c2ccc(NS(=O)(=O)c3ccc(C)c(C)c3)cc2)CC1 13063402 BSVLNOJECMBMSN-IBGZPJMESA-N 473.595 2.814 0 40 JFAB COc1cccc(NC(=O)N2CCC(NC(=O)[C@@H](Cc3cccc(C)c3)NC(C)=O)CC2)c1 13084994 JINBGGYTZPGZOU-HSZRJFAPSA-N 452.555 2.864 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCN(CC(=O)N[C@@H](Cc2ccccc2)c2ccccc2)CC1 13165016 JHZIPRVRGTZFEW-QHCPKHFHSA-N 482.606 2.698 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)c3ncoc3-c3cccc(F)c3)CC2)cc1 13565424 PDRBTZXZZIHQPG-UHFFFAOYSA-N 472.498 2.586 0 40 JFAB COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2CCO[C@@H]3c2cc(OC)c(O)c(OC)c2)cc1 13576172 GXXATXLEKNJOMT-XMMPIXPASA-N 493.516 2.557 0 40 JFAB O=C(Nc1ccccc1)[C@H]1[C@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]2[C@@H]2c3ccccc3C=NN12 13770904 OJHUXZMWWNUPKG-NAVOZUGXSA-N 480.480 2.933 0 40 JFAB Cn1cnnc1SCC(=O)Nc1ccc(C(=O)N[C@@H]2CCN(Cc3ccccc3)C2)cc1 14021204 VZLDRHVKPARGRA-HXUWFJFHSA-N 450.568 2.550 0 40 JFAB C[C@H]1Oc2ccc(NC(=O)c3cccc(S(=O)(=O)NCc4ccc5c(c4)OCO5)c3)cc2NC1=O 14181123 OMXUFARIJOBFHX-CQSZACIVSA-N 495.513 2.866 0 40 JFAB COc1ccc(-c2nn(CN3CCN(S(=O)(=O)c4cccc(F)c4)CC3)c(=S)[nH]2)cc1 14230933 YTERTJABNROSIK-UHFFFAOYSA-N 463.560 2.719 0 40 JFAB COc1cc(NC(=O)c2ccc(N3C(=O)[C@@H](C)CS3(=O)=O)cc2Cl)cc(OC)c1OC 15858475 GKRUMRMLMPAKBP-NSHDSACASA-N 468.915 2.931 0 40 JFAB CCN1CCN(c2nc3ncn(CC(=O)Nc4ccccc4C(F)(F)F)c(=O)c3s2)CC1 15863935 FTMFHQZEKPPSRL-UHFFFAOYSA-N 466.489 2.652 0 40 JFAB CC(=O)Nc1ccc(NC(=O)CSc2ncc(CO)n2CC(=O)NCc2ccc(F)cc2)cc1 16890466 HNQXDTWFTSSFAG-UHFFFAOYSA-N 485.541 2.520 0 40 JFAB O=C(NCCCN1CCOCC1)c1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1 17171360 MNLYPFDZYHPVQC-UHFFFAOYSA-N 482.400 2.702 0 40 JFAB CCOCCCNC(=S)N(CCN1CCOCC1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 19941000 GPIYEGUSDQLWCU-UHFFFAOYSA-N 460.644 2.580 0 40 JFAB CN(C)S(=O)(=O)N1CCC[C@@H](C(=O)NCCSCc2c(Cl)cccc2Cl)C1 20044222 QAQXZXUQEQHAPB-CYBMUJFWSA-N 454.445 2.861 0 40 JFAB O=C(CN1CCN(C(=O)c2occc2CS(=O)(=O)c2ccccc2)CC1)Nc1cccc(F)c1 22024048 MXQLSMCOVFZGKD-UHFFFAOYSA-N 485.537 2.789 0 40 JFAB Cc1cc(Cl)ccc1N(CC(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)S(C)(=O)=O 22336839 FLBQQWRQBJYRLA-CQSZACIVSA-N 458.989 2.695 0 40 JFAB O=C(CSc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cn1)NCc1ccco1 23934728 WQAKZHNZAIORNF-UHFFFAOYSA-N 486.619 2.590 0 40 JFAB O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCN(Cc2cc(Cl)c3c(c2)OCCO3)CC1 26296075 HAAAWYTYIPEHIY-UHFFFAOYSA-N 480.970 2.779 0 40 JFAB CN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)[C@H]1CC(=O)N(c2cccc(Br)c2)C1 31889607 VGXKKWBROKMIRN-NSHDSACASA-N 461.341 2.759 0 40 JFAB O=C(c1ccccc1CN1C(=O)CNC1=O)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1 32879842 PBMBDFFCRQKNTA-UHFFFAOYSA-N 460.456 2.715 0 40 JFAB COC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3ccccc3C#N)c(Br)c2)C1=O 33613625 BZMYUODBWJLDEX-RQZCQDPDSA-N 470.279 2.965 0 40 JFAB Cc1cc(C)cc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)c1 35169481 LNFBGFAAPNQPBF-UHFFFAOYSA-N 489.575 2.769 0 40 JFAB C[C@@H](NC(=O)CN1C[C@H](C(=O)N2CCOCC2)Oc2ccccc21)c1ccc(Br)cc1 40002675 SWHMOGPOKVQEBN-IIBYNOLFSA-N 488.382 2.753 0 40 JFAB COc1ccc(-c2nn3c(=O)cc(CNC(=O)c4cc(OC)c(OC)c(OC)c4)nc3s2)cc1 41078154 XMZUZBXIYMJWCF-UHFFFAOYSA-N 482.518 2.782 0 40 JFAB CCOc1ccccc1[C@H]1NC(=O)NC(CN2CCN(c3ccccc3OC)CC2)=C1C(=O)OC 57415739 GKBFPGMBAOFASV-XMMPIXPASA-N 480.565 2.697 0 40 JFAB COc1ccccc1-n1c(=O)c2sccc2n(CC(=O)Nc2cccc(NC(C)=O)c2)c1=O 57490923 WPCMKCHRTDWESE-UHFFFAOYSA-N 464.503 2.820 0 40 JFAB COc1ccc2c(c1OC)C(=O)N1CCc3c(Br)c(OC)c4c(c3[C@@H]1[C@H]2O)OCO4 95470468 KXRBFODKEMDLDG-CVEARBPZSA-N 478.295 2.990 0 40 JFAB O=C(NCCO)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1 223216685 BLINPOJAKIHOMO-DEOSSOPVSA-N 450.510 2.953 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 223233222 DDFYFQBTXNZGPT-NRFANRHFSA-N 463.575 2.780 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 224545707 ROYHJXBJMVHGLP-QFIPXVFZSA-N 475.611 2.568 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C 224765837 FPUSXIODQGPUSK-LJQANCHMSA-N 492.617 2.690 0 40 JFAB COc1ccc(N(CC(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)cc1OC 224814585 QPJIDBUJAFEWGP-UHFFFAOYSA-N 475.611 2.772 0 40 JFAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 225125250 IIWUNBYORFITSL-OALUTQOASA-N 485.606 2.862 0 40 JFAB COc1ccc(S(=O)(=O)N(C)CC(=O)N(C)Cc2nc(-c3ccccc3Cl)no2)cc1OC 225445923 DCLKTGZPNUEQRB-UHFFFAOYSA-N 494.957 2.686 0 40 JFAB C[C@@H](C(=O)N(C)Cc1nc(-c2cccs2)no1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 225871616 VIGVEGKAEMYQSB-NSHDSACASA-N 456.496 2.889 0 40 JFAB C[C@]1(O)CN(C(=O)c2ccc(OCCN3CCCC3=O)cc2)CC[C@@H]1Oc1cccc(F)c1 257222558 DTSPRCGMIQVZBC-DHLKQENFSA-N 456.514 2.871 0 40 JFAB CNC(=O)[C@H]1CN(Cc2ccccc2)CCN1C(=O)c1cccnc1Nc1ccc(OC)cc1 257235774 GZJSVKBKXOQGGC-HSZRJFAPSA-N 459.550 2.906 0 40 JFAB CC(=O)Nc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)c2)cc1 408651062 AQVCRMDTXGKXSP-NHCUHLMSSA-N 461.474 2.896 0 40 JFAB Cc1cccc(CSCCNC(=O)[C@@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c1 408704113 JQPPZHHIBOIZIE-QGZVFWFLSA-N 464.609 2.970 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc4c(c3)OCCO4)c(=O)n2[C@@H]1c1ccc(F)cc1 408785698 AVURYDBEUCYLBE-VLOXRPPESA-N 480.517 2.709 0 40 JFAB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3ccc(OC)c(O)c3)c2=O)=N1 409040385 TZNJRRSTGPXKRO-UBXANZILSA-N 450.516 2.513 0 40 JFAB COC(=O)[C@H]1C[C@H](N(CCCCO)C(=O)OC(C)(C)C)CN1C(=O)OCc1ccccc1 1857793732 XQOLZEOCJUTWIN-RBUKOAKNSA-N 450.532 2.949 0 40 JFAB Cc1cnc(Nc2cccc(C3CCN(C(=O)[C@H]4[C@@H]5C(=O)N(C)C[C@@]56C=C[C@H]4O6)CC3)n2)s1 2037834986 OIAFYNOPOVWJAN-JSAFQYNZSA-N 465.579 2.708 0 40 JFAB O=C(Cn1c2ccccc2n2c(SCC(=O)N3CCc4ccccc4C3)nnc12)N1CCCC1 1325771 RBPGLATWPHFENR-UHFFFAOYSA-N 474.590 2.983 0 40 JFAB COc1ccc(OC)c(-n2c(SCC(C)=O)nnc2-c2cccc(S(=O)(=O)N(C)C)c2)c1 2616858 NLUPJKZNOONQTH-UHFFFAOYSA-N 476.580 2.883 0 40 JFAB Cc1cc(C)cc(C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnc(C)s4)CS[C@H]23)c1 2803208 YOGXJTZNMIFKFH-RDTXWAMCSA-N 476.605 2.608 0 40 JFAB Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc1 3135950 CLPXFUCSXBMLIK-UHFFFAOYSA-N 464.525 2.911 0 40 JFAB CN(C)c1ccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@@H](NC(=S)NC5CCCCC5)CO[C@H]34)n2)cc1 6131059 HBASCOLXGMBHRJ-MYDTUXCISA-N 482.654 2.953 0 40 JFAB biogenic,in-vitro COc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)c2c(NS(=O)(=O)c4cccs4)ccc(=O)n2C3)cc1 8263698 YMZFTBFVHRISQZ-DOTOQJQBSA-N 485.587 2.979 0 40 JFAB biogenic,in-vitro CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccnc3)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1 8445258 YJCCJBUSCAUOJZ-WLJFKGHSSA-N 463.559 2.981 0 40 JFAB CCCCn1c(=O)n(CC(=O)c2[nH]c(C)c(C(=O)OCC)c2C)c(=O)c2c1ncn2Cc1ccco1 9339471 HATVKVJCLLSAKI-UHFFFAOYSA-N 495.536 2.806 0 40 JFAB CCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)n1 9431693 UFJKFDNVGGFWJO-ZDUSSCGKSA-N 487.003 2.597 0 40 JFAB CN(C)S(=O)(=O)c1cccc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)c1 9587394 YPJFLACNVURKGQ-UHFFFAOYSA-N 469.560 2.503 0 40 JFAB COc1ccc(NC(=O)C(=O)NCC[C@H]2CCCCN2S(=O)(=O)c2ccc(F)cc2)cc1 9743782 LIYQHCZKETZBFP-GOSISDBHSA-N 463.531 2.523 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)NCCc2ccc(F)cc2)c1 9749048 VBUFBGBRWZEKSX-QFIPXVFZSA-N 489.613 2.851 0 40 JFAB Cc1ccc(Cn2c(=O)c3ccccc3n3c(CCC(=O)NCCN4CCCC4)nnc23)cc1 9831416 CTNXTVKBCYFRJY-UHFFFAOYSA-N 458.566 2.546 0 40 JFAB COc1ccc(C(=O)N2CCC(C(=O)N3CCCCCC3)CC2)cc1S(=O)(=O)N1CCCC1 9930511 ADBMPQJTYFXCFE-UHFFFAOYSA-N 477.627 2.735 0 40 JFAB C[C@@H](Sc1ccc(S(=O)(=O)N2CCOCC2)cn1)C(=O)N[C@@H]1CCCc2ccccc21 10035697 XMZBZNZLCASKDH-OXQOHEQNSA-N 461.609 2.777 0 40 JFAB Cc1cc(N2C(=O)CCS2(=O)=O)ccc1S(=O)(=O)Nc1ccc(N2CCCCC2)cc1 11904673 XMPGOBNOJOSEQX-UHFFFAOYSA-N 463.581 2.853 0 40 JFAB COc1cc(OC)cc(C(=O)NCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1 12509581 ARHWHEFYMCZHHA-UHFFFAOYSA-N 451.445 2.801 0 40 JFAB CSCC[C@@H](NS(=O)(=O)c1ccccc1)C(=O)OCc1cc(=O)oc2cc(O)ccc12 12870620 KWNXCRRYOMSACG-GOSISDBHSA-N 463.533 2.642 0 40 JFAB CCOc1ccc(S(=O)(=O)NCCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)cc1 12982617 CQOCESJZBMVKAC-FQEVSTJZSA-N 460.552 2.889 0 40 JFAB CCOC(=O)C1=C(COC(=O)C23C[C@@H]4C[C@@H](CC(NC(C)=O)(C4)C2)C3)NC(=O)N[C@@H]1c1ccccc1 13121368 BLVVUZZSWRPSIM-BVYKYDBXSA-N 495.576 2.876 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)c3ncoc3-c3cccc(C)c3)CC2)cc1 13565413 IOYYEHHSBNUWGB-UHFFFAOYSA-N 468.535 2.755 0 40 JFAB COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(=O)Nc2ccc(Cl)cc2)N2N=CC=C[C@H]32)cc1 13635954 OQDGDKSTOIYUHR-WTGUMLROSA-N 450.882 2.701 0 40 JFAB COc1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1S(=O)(=O)NCc1ccccc1Cl 13736180 VLUQGYVTNJCQCJ-UHFFFAOYSA-N 472.972 2.530 0 40 JFAB C[C@@H](Sc1nnc(-c2ccccc2)n1-c1ccc(F)cc1F)C(=O)N[C@H]1CCS(=O)(=O)C1 15812941 WECFGCBMUNVCPW-CJNGLKHVSA-N 478.546 2.996 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)CC2)cc1 16019678 AJWYGZLLEZIQFW-UHFFFAOYSA-N 468.579 2.832 0 40 JFAB COC(=O)c1ccc2c(=O)n(Cc3ccc(C(=O)NCCN4CCCCC4)cc3)c(S)nc2c1 16840289 SLNKYQUQADRHFD-UHFFFAOYSA-N 480.590 2.736 0 40 JFAB NC(=O)C1(Nc2ccc(F)cc2)CCN([C@@H]2CC(=O)N(Cc3ccc(Cl)cc3)C2=O)CC1 18217989 UNVAZFMNMVDZHR-LJQANCHMSA-N 458.921 2.539 0 40 JFAB Cc1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)cc1F 18445227 LNSMDGCTXVAYNG-QAPCUYQASA-N 464.515 2.775 0 40 JFAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3cccc(OC)c3)CC2)N[C@@H]1c1ccc(Cl)cc1 20637154 VWAUZPFSQBPMKT-LEWJYISDSA-N 470.957 2.877 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccncc3)c(=O)n2[C@H]1c1ccccc1OC(C)C 22572526 ATGYQJHVMZBKLR-PZHBDVNGSA-N 463.559 2.981 0 40 JFAB C[C@H]1Oc2ccc(NC(=O)CCn3cnc4ccc(Br)cc4c3=O)cc2NC1=O 23697631 FOSKIZSNKLXYHX-LLVKDONJSA-N 457.284 2.907 0 40 JFAB CCOC(=O)c1cnc(SCC(=O)Nc2sc(C(=O)OCC)c(C)c2C(=O)OCC)nc1N 24456081 UJKDUYKNTCLPNP-UHFFFAOYSA-N 496.567 2.690 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)CN3C(=O)NC4(CCCC4)C3=O)cc2)cc1 24765655 UGBFUXFAJDOQRQ-UHFFFAOYSA-N 471.535 2.590 0 40 JFAB COc1cccc(N2C[C@H](C(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)CC2=O)c1 24832253 HSBBGIHPISUBCV-QGZVFWFLSA-N 457.552 2.861 0 40 JFAB CCOC(=O)N1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)CC1 26109478 IGYYHHNZINRFIP-HNNXBMFYSA-N 492.425 2.836 0 40 JFAB CCN1CCN(C(=O)c2nc(-c3ccc(C)cc3)cc3c2nc(C)n3[C@@H]2CCS(=O)(=O)C2)CC1 32501623 NKVVZILBAQEFES-HXUWFJFHSA-N 481.622 2.852 0 40 JFAB O=C(Cn1c(=O)nc(-c2ccco2)c2nc(N3CCOCC3)sc21)N1CCc2ccccc21 32615678 NTDKFZQQDSZLBZ-UHFFFAOYSA-N 463.519 2.539 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 32963928 JUMQFFQZDHOXRJ-OAHLLOKOSA-N 498.527 2.679 0 40 JFAB NC(=O)[C@H]1CCCN(c2ccc(NC(=O)COc3ccc(F)cc3Br)cn2)C1 40105184 ZALMZAXVAWTTGK-LBPRGKRZSA-N 451.296 2.702 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccccc5)sc4n3)CC2)c(C)c1 41077607 ZQXJCSORIBPACB-UHFFFAOYSA-N 495.630 2.941 0 40 JFAB Cc1ccc(Cl)cc1N1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)CC1 56923741 ZAMGRRXXYSKYJP-UHFFFAOYSA-N 493.011 2.766 0 40 JFAB O=S(=O)(Cc1noc(-c2ccccc2)n1)Cc1nnnn1-c1ccc(C(F)(F)F)cc1 58323895 MVTWFKJZCOTHSY-UHFFFAOYSA-N 450.402 2.846 0 40 JFAB Cc1cc(C)c(NC(=O)CCNS(=O)(=O)c2cc(N(C)S(C)(=O)=O)c(C)cc2C)c(C)c1 95116990 DLANCEFGEDLURA-UHFFFAOYSA-N 481.640 2.932 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc(-c4nc(C)cc(=O)[nH]4)c3)C2)cc1 108154761 SVBQBUKYGIUKQX-GOSISDBHSA-N 482.562 2.793 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 222977877 NWTNEDPRNUSQKU-GOSISDBHSA-N 463.575 2.780 0 40 JFAB Cc1ccc(N([C@@H](C)C(=O)NCc2cccc(CN3CCOCC3)c2)S(C)(=O)=O)cc1Cl 224745523 RTNKCUZIKOPECY-SFHVURJKSA-N 480.030 2.952 0 40 JFAB CS(=O)(=O)N(CCCC(=O)NCc1ccccc1CN1CCCC1)c1ccc2c(c1)OCO2 224778424 WAOVCTXXJZJFTQ-UHFFFAOYSA-N 473.595 2.874 0 40 JFAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N[C@@H](C)COc1ccccc1OC 225483969 BPCKRRKKPOSARO-LPHOPBHVSA-N 450.557 2.832 0 40 JFAB COc1ccccc1CCN1CC(=O)N(c2ccc(Br)cc2)[C@H]2CS(=O)(=O)C[C@H]21 230083889 UCQSOCYNGGBCGW-MOPGFXCFSA-N 479.396 2.515 0 40 JFAB O=C(c1cc2n(n1)CCCO2)N1CCC(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)CC1 245108455 SXWYVNIMSGNLNY-UHFFFAOYSA-N 464.492 2.506 0 40 JFAB COC[C@H](C)NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1 408619903 OHXGQSOHRVCULV-AWEZNQCLSA-N 456.948 2.704 0 40 JFAB CC(=O)c1cccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)c1 408659916 KHOFWJIMODJHTM-ZRGHVXQMSA-N 458.470 2.996 0 40 JFAB Cc1cc(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(C)cc1Br 408667511 UGTCSJXBXBKSFY-PRRIXCOJSA-N 475.339 2.743 0 40 JFAB CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccccc3O)c2=O)=N[C@H]1c1ccc(OC)cc1 408732918 UNAFDQJBVYRFDU-FNGUVFISSA-N 450.516 2.621 0 40 JFAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)cc3)c(=O)n2[C@H]1c1cc(Cl)ccc1OC 408953379 WDKHSDWHPKWUHH-JYWRCUDFSA-N 470.934 2.776 0 40 JFAB O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1)NCc1ccc2c(c1)OCO2 409244353 BJWJHMWVNLRZPW-UHFFFAOYSA-N 454.504 2.589 0 40 JFAB COc1cc([C@H](CC(=O)NCc2ccc3c(c2)OCO3)c2oc(C)cc(=O)c2O)ccc1O 524729874 MMGGQYZNKCNJMQ-INIZCTEOSA-N 453.447 2.935 0 40 JFAB biogenic CN(Cc1ccccc1)C(=O)C[C@@]1(COc2ccc(F)cc2)CN(C(=O)c2ncccn2)CCO1 585287603 ZKOSYHCPPIAVFP-SANMLTNESA-N 478.524 2.955 0 40 JFAB Cc1ccc2c(c1)C(=O)N([C@H](C)C(=O)N1CCC(C(=O)c3ccc4c(c3)NC(=O)[C@@H](C)O4)CC1)C2=O 589511816 SNXLCKYDOZZNCJ-HZPDHXFCSA-N 489.528 2.820 0 40 JFAB CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)Cn3nc(C)cc3C)CCO2)C1=O 643556585 LZFRXEAMBLHAAM-SANMLTNESA-N 468.598 2.751 0 40 JFAB CCCCNC(=O)CSc1nc2ccc(NC(=O)CSc3nnnn3C)cc2s1 2162815 CSYAEMHHDVKPFG-UHFFFAOYSA-N 451.603 2.559 0 40 JFAB COCCn1c(C)cc(C(=O)c2sc(-c3c(N)n(C)c(=O)n(C)c3=O)nc2-c2ccccc2)c1C 2659392 AQZYKVFAGJKMNS-UHFFFAOYSA-N 493.589 2.752 0 40 JFAB O=C(NC(=S)Nc1ccccc1Br)c1ccc(S(=O)(=O)N2CCOCC2)cc1 3262438 JBQXCIINSDHEIP-UHFFFAOYSA-N 484.397 2.597 0 40 JFAB CCN(CC)CCCNC(=S)N(CCCN1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O 6193059 SSFFOOBXQBNXCV-UHFFFAOYSA-N 487.714 2.967 0 40 JFAB COc1ccc(CCNC(=S)N(CCO)Cc2cc3cccc(C)c3[nH]c2=O)cc1OC 6443435 RZWPYEYAHVGRHE-UHFFFAOYSA-N 455.580 2.765 0 40 JFAB CCC[C@H](C(=O)NCCC(C)C)N(Cc1cccs1)C(=O)c1snc(C(N)=O)c1N 6501476 FIYAGCVTJXQREQ-CQSZACIVSA-N 451.618 2.859 0 40 JFAB Cc1ccc(N2C(=O)N(CC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)C(=O)[C@@H]2C)cc1 8882743 PIBKOOQHARQWME-KRWDZBQOSA-N 455.536 2.820 0 40 JFAB Cc1cn2c3c(=O)n(Cc4ccc(Br)cc4)c(=O)n(C)c3nc2n1CCCn1ccnc1 9059802 NTQLDBLOENMIGU-UHFFFAOYSA-N 496.369 2.555 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(C(=O)NCCOC(=O)c2cccc(OC(F)F)c2)cc1 9096732 VMLSCWNHQSHAJX-UHFFFAOYSA-N 470.494 2.905 0 40 JFAB Cn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1ccccc1Br 9263421 MTLACMZGWYNDIE-UHFFFAOYSA-N 450.318 2.831 0 40 JFAB COc1ccccc1CCNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9336499 DKWHCUXDBOSONL-UHFFFAOYSA-N 474.579 2.616 0 40 JFAB O=C(N[C@@H](Cc1ccccc1)C(=O)NCc1ccco1)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 9341007 WWPVMALXCMHXMS-URXFXBBRSA-N 495.601 2.724 0 40 JFAB Cc1ccccc1-n1cnnc1SCC(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 9379160 NCBXLZYMKLGMTD-LFIBNONCSA-N 483.619 2.813 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)OCC(=O)Nc3ccccc3OC(F)F)c2)C[C@H](C)O1 9403176 XNVMDZKXPNSBJC-GJZGRUSLSA-N 498.504 2.881 0 40 JFAB C[C@@H](NC(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1)c1ccc(-n2ccnc2)cc1 9513188 JNIVXFRYUHNFTL-OAHLLOKOSA-N 462.539 2.618 0 40 JFAB CCOC(=O)c1cc(NC(=O)COC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)cc(C(=O)OCC)c1 9561972 CACWRWOCNYUESH-FQEVSTJZSA-N 496.516 2.570 0 40 JFAB O=c1[nH]nc(N2CCN(c3nc(CSc4ccccc4)nc4sc5c(c34)CCC5)CC2)c(=O)[nH]1 9821192 DOBOXYCIMRFSAU-UHFFFAOYSA-N 493.618 2.571 0 40 JFAB O=C(COC(=O)CNS(=O)(=O)c1cccc(Br)c1)Nc1cccc(C(F)(F)F)c1 9883394 JGCYCNCHOWTDPG-UHFFFAOYSA-N 495.273 2.928 0 40 JFAB Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCCO4)C2=O)c(C)n1C[C@@H]1CCCO1 9954771 JGQBTPPJLYGZGS-BVZFJXPGSA-N 467.522 2.705 0 40 JFAB Cc1nc(S[C@H](C)C(=O)N[C@@H](C)c2ccc(F)cc2)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1 10525697 YCQRMVNXUNHZNL-UONOGXRCSA-N 473.574 2.952 0 40 JFAB Cn1ccnc1[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)c1cccc(F)c1 12551484 UYLYODYMUGIOPP-OAQYLSRUSA-N 456.543 2.866 0 40 JFAB COc1cc(OC)c(NCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)cc1Cl 12800886 JAEIQOLBUWZLAC-UHFFFAOYSA-N 494.013 2.791 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)CC2)cc1OC 12803435 WKTPEVVUEVVEQS-INIZCTEOSA-N 490.578 2.753 0 40 JFAB COc1ccc(-c2nc(CC(=O)N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)cs2)cc1 12806714 AMERGIYOJVRJDN-QFIPXVFZSA-N 479.558 2.872 0 40 JFAB COc1ccc(C(=O)N2CCN(Cc3nc(=O)c4c5c(sc4[nH]3)CCCC5)CC2)cc1F 12914566 JLPAXHIMCGGNST-UHFFFAOYSA-N 456.543 2.969 0 40 JFAB Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)NCc1ccccc1S(=O)(=O)N(C)C 12915886 PSXLAPQBPRXSGZ-UHFFFAOYSA-N 465.579 2.999 0 40 JFAB Cc1cc(N2CCN(CC(=O)Nc3sc4c(c3C(N)=O)CCCC4)CC2)nc(C(C)C)n1 12998334 ZWWAITRJLBGXFC-UHFFFAOYSA-N 456.616 2.708 0 40 JFAB O=C(Cc1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 13041913 PUANIYIYLGEAMZ-UHFFFAOYSA-N 450.944 2.577 0 40 JFAB COc1ccc(Cn2nnnc2[C@H](c2ccccn2)N2CCN(c3ccc(O)cc3)CC2)cc1 13561810 KZMHISXMQGDIHU-DEOSSOPVSA-N 457.538 2.742 0 40 JFAB COc1ccc(N([C@@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)S(C)(=O)=O)cc1Cl 13680122 SOCASMSIFGEOMM-HNNXBMFYSA-N 492.985 2.940 0 40 JFAB COc1ccc([C@H](CNC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)N2CCCC2)cc1 14068662 NLMOYRPXHRSKMS-DEOSSOPVSA-N 487.622 2.591 0 40 JFAB CC(=O)c1c(C)[nH]c(C(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c1C 14226450 SXSLHPKGFAHAKY-UHFFFAOYSA-N 457.474 3.000 0 40 JFAB CCn1c(CSc2ncn(-c3ccccc3)n2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 14730484 XXQFQTQAGSVQMT-UHFFFAOYSA-N 484.607 2.950 0 40 JFAB C[C@H](Sc1nnc(C(F)(F)F)n1C)C(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1 16865849 NCYMZDVJXNYTHP-QMMMGPOBSA-N 471.914 2.857 0 40 JFAB CCOc1ccc(-n2nnc3c(N4CCN(C(=O)[C@@H](C)Oc5ccccc5)CC4)ncnc32)cc1 17315350 BNHMPVHQTHPCGM-GOSISDBHSA-N 473.537 2.725 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3ccccc3OC)CC2)NC(=O)N[C@H]1c1ccccc1 20283438 POMBZGOAYUWIPI-QHCPKHFHSA-N 450.539 2.689 0 40 JFAB CN1c2ccccc2-c2nc(SCC(=O)Nc3ccc4c(c3)OCO4)ncc2S1(=O)=O 20582732 OIVDZTFQBLZNMH-UHFFFAOYSA-N 456.505 2.742 0 40 JFAB CC(=O)N1CCC2(CC1)CC(=O)c1ccc(OCC(=O)NCCc3ccc(F)cc3)cc1O2 20722667 PRJITOTWRRWJHQ-UHFFFAOYSA-N 454.498 2.910 0 40 JFAB Cc1nn(C)c(C)c1CN1CCN(C(=O)c2c(Br)c(C(F)(F)F)nn2C)CC1 22571800 RJESLQJLPQRXPM-UHFFFAOYSA-N 463.302 2.510 0 40 JFAB COc1ccc(C(=O)NCc2ccccc2CN2CCOCC2)cc1S(=O)(=O)NC1CCCC1 23881393 JPOBCYVEPYQVNJ-UHFFFAOYSA-N 487.622 2.678 0 40 JFAB O=C(c1cc(-c2ccc(F)cc2)nc2ccccc12)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 23956155 JHEYHPBIKRSXHA-IBGZPJMESA-N 453.539 2.986 0 40 JFAB Cc1c(Cl)cccc1-n1ccnc1SCC(=O)N1CCN(CC(=O)NC(C)(C)C)CC1 27995839 GUOGINRXRHCFLY-UHFFFAOYSA-N 464.035 2.985 0 40 JFAB COc1cc(F)c(S(=O)(=O)N2CCN(c3ccc(Br)cn3)CC2)cc1OC 30381992 OTDXDMIDKLBUEH-UHFFFAOYSA-N 460.325 2.511 0 40 JFAB COc1ccc(CNC(=O)c2ccc(CS(=O)(=O)N3CCCCC3)cc2)c(OC)c1OC 30872289 KKAVNIRSDNMAMI-UHFFFAOYSA-N 462.568 2.958 0 40 JFAB COc1ccc(C(=O)N2CCC[C@@H]2c2nnc3ccccn23)cc1S(=O)(=O)NC1CCCC1 31501312 VIOLHTLEMFVYOE-GOSISDBHSA-N 469.567 2.936 0 40 JFAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)cc([N+](=O)[O-])c3OCC#N)C2=O)o1 33655016 OBEFKFLEPIQCRA-QPEQYQDCSA-N 460.786 2.623 0 40 JFAB C[C@@H](C(=O)NCc1ccc2c(c1)OCO2)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 35338840 KDQWOCGFZIUEJJ-SFHVURJKSA-N 481.574 2.580 0 40 JFAB O=C(Cn1ccc2c(Br)cccc21)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 40287079 RZTJWAPTYIHOGF-OAQYLSRUSA-N 484.350 2.915 0 40 JFAB CCOc1ccccc1[C@@H]1NC(=O)NC(CN2CCN(c3cccc(C)c3)CC2)=C1C(=O)OC 57415728 NINSVVIOUNSISP-DEOSSOPVSA-N 464.566 2.997 0 40 JFAB COc1ccc(CC(=O)Nc2ccc([C@@H](O)[C@H]3COCC(=O)N3Cc3ccncc3)cc2)cc1 67896780 PTQRPHLVRFVJJS-ZEQKJWHPSA-N 461.518 2.732 0 40 JFAB biogenic,in-vitro CO[C@H]1[C@@H](n2c(Sc3ccc(Cl)cc3)nc3c(N)ncnc32)O[C@H]2CO[P@](=O)(O)O[C@H]21 90506223 BCGHHRAUZWOTNH-XQCUEUFKSA-N 485.846 2.641 0 40 JFAB O=C(/C=C/c1ccco1)N1CCN(C(=O)c2nnn3c2CO[C@H](c2ccc(Cl)cc2)C3)CC1 97111903 PPPMBKPCFMORKG-DUIUGDAFSA-N 467.913 2.794 0 40 JFAB CC(C)CN(C(=O)CN[C@@H](C)[C@@H]1C[C@H]2CC[C@H]1C2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 102331095 MRZWDQLIRRHNCM-VMXMFDLUSA-N 467.614 2.570 0 40 JFAB C[C@H](C(=O)NCc1ccc(Cl)cc1)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(C)(=O)=O 222817260 JAHSJLYVOWLJQH-OAHLLOKOSA-N 486.421 2.918 0 40 JFAB C[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 223105801 GNABUOSKEXMANB-IBGZPJMESA-N 459.612 2.827 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 223607581 WYJSQKJFWGWAAW-FQEVSTJZSA-N 459.612 2.931 0 40 JFAB COc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1 224186207 ONEOHMPEGMIKBQ-FQEVSTJZSA-N 489.638 2.959 0 40 JFAB CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 224630839 XYLDDNARHPXZTJ-GOSISDBHSA-N 495.045 2.895 0 40 JFAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 225359565 KECAADIXHXTHKT-ZWKOTPCHSA-N 493.601 2.932 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC(C)C)cc1 225510479 ZZCOBWIIDQTIFL-FQEVSTJZSA-N 459.612 2.866 0 40 JFAB O=C(O)CCCN1C(=O)[C@H]2[C@@H]3C[C@@H]([C@@H]4Sc5[nH]c(=O)sc5C5(CCCCC5)[C@H]34)[C@H]2C1=O 245229085 MVYUPMVLFWOTID-NVSJKCOISA-N 462.593 2.845 0 40 JFAB CN1C(=O)C2(CCN(Cc3ccnc(N4CCOCC4)n3)CC2)C[C@@H]1Cc1ccc(F)cc1 257282687 OUVBFCLQNWQKHF-QFIPXVFZSA-N 453.562 2.508 0 40 JFAB COc1ccc(N([C@H](C)C(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)cc1Cl 260930930 LGNFGSPDNBLFCX-ZIAGYGMSSA-N 489.015 2.784 0 40 JFAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(C(N)=O)cc2)CC1 408559513 XNCUSBJMYJYULQ-UHFFFAOYSA-N 465.959 2.877 0 40 JFAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCN2CCOCC2)c2ccc(Cl)c(Cl)c2)cc1 408563108 IPWFJEHFYJCLQG-UHFFFAOYSA-N 486.421 2.946 0 40 JFAB COc1ccc(S(=O)(=O)N(CC(=O)N2CC(=O)Nc3ccccc32)c2ccccc2)cc1OC 408616186 WZXNFRFAGOLCKF-UHFFFAOYSA-N 481.530 2.884 0 40 JFAB Cc1c(NC(=O)COC(=O)CN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc(Br)c1Cl 408657929 KEBGNXHMSJGJDB-NXKWAJLKSA-N 481.730 2.700 0 40 JFAB Cc1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 408671608 ZJNSBGYORJCAIN-WBNGOHOVSA-N 458.514 2.895 0 40 JFAB CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cccc(F)c4)c(=O)n32)cc1OCC 408942246 XAXJCGGTLWCHMG-BYUJNSPJSA-N 482.533 2.955 0 40 JFAB O=C(CN1C(=O)N/C(=C\c2ccc(O)c(I)c2)C1=O)Nc1ccccc1 408962606 IHOKWVBZZRCDGR-ZROIWOOFSA-N 463.231 2.528 0 40 JFAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)Cc2cccc(C)c2)cc1 409062970 DSLOQWRBVOHMKA-UHFFFAOYSA-N 487.603 2.780 0 40 JFAB COC(=O)c1ccc(NC(=O)CSc2nnc(CC(=O)Nc3ccc(C)cc3)n2C)cc1 409346905 OTYGALYKBUVYRT-UHFFFAOYSA-N 453.524 2.822 0 40 JFAB C[C@H]1CC(C)(C)N(C)c2cc3oc(=O)c(-c4cc(O)nc(N5CCN(C(N)=O)CC5)n4)cc3cc21 618257503 YKPUBRZXBOKYSJ-AWEZNQCLSA-N 478.553 2.878 0 40 JFAB CC(=O)N1CCC(CC(=O)NCCc2nc3ccccc3[nH]2)(N2Cc3ccccc3C2=O)CC1 1548347882 CGSMDEDXDGMTLW-UHFFFAOYSA-N 459.550 2.649 0 40 JFAB COc1ccc(C(=O)NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)cc1 3443741 AKNCETFGTWCYBB-UHFFFAOYSA-N 472.453 2.605 0 40 JFAB O=C(NCCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 3487094 VIIZGHKEPQNCMU-UHFFFAOYSA-N 464.971 2.871 0 40 JFAB O=C(Cc1ccccc1)Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(S(=O)(=O)c2cccs2)C1 4236526 LLAZTXKVBYIRRY-ZWKOTPCHSA-N 469.588 2.899 0 40 JFAB biogenic,in-vitro COCCNC(=O)[C@H](c1ccc(C)o1)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21 4388458 FCGNQPSGPINOTJ-DEOSSOPVSA-N 461.522 2.865 0 40 JFAB COc1ccc(-c2nnn(CC(=O)N(CC(=O)NCCC(C)C)c3cccc(F)c3)n2)cc1OC 6134014 VIRRNTUUHSCHGD-UHFFFAOYSA-N 484.532 2.692 0 40 JFAB CCN(CC)CCCNC(=S)N(CCCN1CCOCC1)Cc1cc2cccc(C)c2[nH]c1=O 6193065 FIGVIAHQQHRAPN-UHFFFAOYSA-N 487.714 2.967 0 40 JFAB C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](OC(=O)CCl)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 8789234 LFDSJZUWJKJWAH-BWGLVEIYSA-N 480.985 2.688 0 40 JFAB biogenic COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CNc1cccc2ccccc12 9119400 HVTBAFRFBNPRGS-UHFFFAOYSA-N 455.536 2.920 0 40 JFAB CCCCCN1C(=O)NC(=O)[C@]2(Cc3c(nc4c(C)cccn4c3=O)N3CCc4ccccc4[C@@H]32)C1=O 9447436 YIEULUCQDNTJBS-LYZGTLIUSA-N 499.571 2.918 0 40 JFAB Cn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)nc2ccccc21 9634160 XBBLUDPNMXJNDW-UHFFFAOYSA-N 470.620 2.687 0 40 JFAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)Nc3ccc4c(c3)NC(=O)[C@H](C)O4)c12 9638908 BRYKOMCYGHDUMG-BBRMVZONSA-N 495.561 2.948 0 40 JFAB O=C(Cc1ccc(S(=O)(=O)N2CCCC2)s1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 9715207 BRYFPYMLWSUQBI-UHFFFAOYSA-N 497.664 2.888 0 40 JFAB O=C(CN1CCN(c2ccc(S(=O)(=O)N3CCCC3)cn2)CC1)Nc1ccccc1C(F)(F)F 9791971 YBYBZJFPMMMOOW-UHFFFAOYSA-N 497.543 2.646 0 40 JFAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)Nc1ccccc1C(=O)N1CCOCC1 9846176 HLRANWLYWBFZMU-UHFFFAOYSA-N 479.558 2.993 0 40 JFAB C[C@H]1CCCC[C@]12NC(=O)N(CN1CCN(S(=O)(=O)c3ccc4ccccc4c3)CC1)C2=O 12632945 NRUWMYROCCQBFQ-UUOWRZLLSA-N 470.595 2.604 0 40 JFAB COc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3Br)CC2)cc1OC 13022137 GWJICAGVVFQLPI-UHFFFAOYSA-N 469.357 2.613 0 40 JFAB COc1ccc(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1S(=O)(=O)NC1CC1 13117455 SZCVCAVRPJIKLI-UHFFFAOYSA-N 484.500 2.512 0 40 JFAB CCN(CC)S(=O)(=O)c1cc(C(=O)NCCc2ccc(OC)c(OC)c2)ccc1OC 13581337 YHMQWRIFNPKUPP-UHFFFAOYSA-N 450.557 2.715 0 40 JFAB O=S(=O)(c1ccc2c(c1)OCCO2)c1nc(-c2cccs2)oc1NCCN1CCOCC1 13732954 HDPWZYXVEHXWSG-UHFFFAOYSA-N 477.564 2.751 0 40 JFAB O=C(Nc1ccnn1Cc1cccc(Cl)c1)c1cccc(S(=O)(=O)N2CCOCC2)c1 14114632 CRYHGJKWTXFABZ-UHFFFAOYSA-N 460.943 2.858 0 40 JFAB COc1ccc(C(=O)N2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)cc1OC 14231763 NVMCMEQERCDKKQ-UHFFFAOYSA-N 454.914 2.866 0 40 JFAB Cc1nn(CC(=O)N2CCc3sccc3C2)c(C)c1S(=O)(=O)N1CCc2ccccc21 14375438 KJMOBJOHCBLZCS-UHFFFAOYSA-N 456.593 2.898 0 40 JFAB O=C1[C@H]2C3C=CC([C@@H]2C(=O)N1Cc1ccc(F)cc1)[C@H]1C(=O)N(Cc2ccc(F)cc2)C(=O)[C@H]31 15800180 ZTCYOHJEFFIATK-CLGXJXAXSA-N 462.452 2.683 0 40 JFAB C[C@H](OC(=O)CCNS(=O)(=O)c1ccc(Cl)cc1)C(=O)N1c2ccccc2NC(=O)C1(C)C 16989298 BLQRWQZBLGBESB-AWEZNQCLSA-N 493.969 2.704 0 40 JFAB COC(=O)c1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN2CCOCC2)cc1 20219660 RUDCAABJKWXMEH-QFIPXVFZSA-N 462.502 2.847 0 40 JFAB CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCc1nc2ccccc2c(=O)[nH]1 20416374 VBKXEVYYSMJPDI-UHFFFAOYSA-N 488.570 2.932 0 40 JFAB CC[C@@H](c1nc2ccccc2c(=O)n1CCCN1CCOCC1)N1C(=O)c2ccccc2C1=O 20518346 MSPRDGIPLMLJEH-QFIPXVFZSA-N 460.534 2.866 0 40 JFAB COc1ccc(CN(C(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)[C@@H]2CCS(=O)(=O)C2)cc1 21786239 QWUZMGBGTINKGY-GOSISDBHSA-N 484.530 2.951 0 40 JFAB O=C(NCC1(N2CCOCC2)CCCCC1)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 22381677 YHAYFEHLHPRBBF-RGVLZGJSSA-N 475.655 2.850 0 40 JFAB C[C@]1(c2ccc3c(c2)CCC3)NC(=O)N(CN2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)C1=O 23866901 XRYVWLMNKLLWFY-HHHXNRCGSA-N 490.560 2.979 0 40 JFAB C[C@H](NS(=O)(=O)c1ccccc1C(F)(F)F)C(=O)NCc1ccccc1CN1CCOCC1 23956558 MBMFQGABGQXVGW-INIZCTEOSA-N 485.528 2.521 0 40 JFAB Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(-c3cccc(C(F)(F)F)c3)cc2)n(C)c1=O 24866148 UUBZJWFYESOJOD-UHFFFAOYSA-N 457.412 2.758 0 40 JFAB O=C(NCCN1CCCCC1)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 26113847 ZAQODTWNGFGVLM-OAQYLSRUSA-N 463.987 2.898 0 40 JFAB NC(=O)NCCCCCC(=O)N1CCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1 32739333 WNAGXMUYAZQPAZ-UHFFFAOYSA-N 464.632 2.796 0 40 JFAB O=C(C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)N1CCCN(CC(F)(F)F)CC1 32912121 JYLFGXOLMLNGQJ-UHFFFAOYSA-N 473.561 2.673 0 40 JFAB COc1ccccc1NC(=O)[C@@H](C)OC(=O)[C@@H]1CC(=O)N(CCc2ccc(OC)c(OC)c2)C1 32957321 VRXKQBFPCGDNES-SJLPKXTDSA-N 470.522 2.674 0 40 JFAB Cc1ccc2c(c1)c1ncn(Cc3nc(C)no3)c(=O)c1n2CC(=O)Nc1ccc2c(c1)OCO2 33281107 PSBTYICCSSUSEH-UHFFFAOYSA-N 472.461 2.767 0 40 JFAB Cn1cc(C(=O)NCCc2cccs2)c(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)n1 33310033 BFMZIYQUIIEMBG-UHFFFAOYSA-N 494.042 2.618 0 40 JFAB COC(=O)c1c(C(=O)CN2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)c(C)n(C2CC2)c1C 35351442 GKNLUECGHWPRPT-UHFFFAOYSA-N 499.633 2.904 0 40 JFAB O=C([C@@H]1CCCO1)N1CCN(CC(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)CC1 36386807 FEUGIRUSRFSZDS-UNMCSNQZSA-N 470.957 2.934 0 40 JFAB COc1ccc([C@H]2CC(=O)Nc3c(C(=O)O)cn(-c4cccc(F)c4)c32)cc1OCC(N)=O 49547492 AMWZCEGXOOKONW-OAHLLOKOSA-N 453.426 2.661 0 40 JFAB COc1ccc(CNC(=O)Cn2nc3c(-c4nc(-c5cccc(C)c5)no4)cccn3c2=O)cc1 57503132 ZTCDNBKDBUXUMA-UHFFFAOYSA-N 470.489 2.846 0 40 JFAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 224305613 CKYAVPBJNATRAL-DZFGPLHGSA-N 457.546 2.656 0 40 JFAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(C)(=O)=O 225178261 NCJLXVCOBZBCBA-SFHVURJKSA-N 463.575 2.925 0 40 JFAB Cc1cc(N2CCC[C@@](O)(CN(C)C(=O)CCc3nc4cc(Cl)ccc4n3C)C2)ncn1 257236781 HDTJPWVTBWGRJI-HSZRJFAPSA-N 456.978 2.748 0 40 JFAB CC(=O)N(C)[C@H]1CC2(CCN(Cc3cc(C(C)(C)C)ccc3OCC(=O)O)CC2)OC[C@]1(C)O 257267763 MIRGEIZXIDDDRJ-DHLKQENFSA-N 476.614 2.800 0 40 JFAB Cc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1 260754744 QYJICINNZHAFQL-HXUWFJFHSA-N 459.612 2.745 0 40 JFAB Cc1cc(Br)c(Cl)cc1NC(=O)COC(=O)CN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408651986 BYQKKOXHZUDZDF-JLMKVHRTSA-N 481.730 2.700 0 40 JFAB CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccccc4O)c(=O)n32)cc1OCC 408932469 CFFHLPIIKQGOLH-YRUATGHUSA-N 480.542 2.521 0 40 JFAB CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1 409361396 SEBMPDQJRGVDBS-UHFFFAOYSA-N 471.514 2.885 0 40 JFAB C[C@@H]1Oc2ccc(C(=O)C3CCN(C(=O)[C@@H]4CCCN(C(=O)N5CCCC5)C4)CC3)cc2NC1=O 514467616 QVJQYHKEKGRTCY-FXAWDEMLSA-N 482.581 2.755 0 40 JFAB O=C(CS[C@@H](c1ccccc1)c1ccc(Cl)cc1)N1CCN(C(=O)Cn2cnnn2)CC1 515596128 KQMIOGNHKGBBLW-QFIPXVFZSA-N 470.986 2.520 0 40 JFAB COc1cc([C@@H](CC(=O)N[C@H](c2ccccc2)c2ncn(C)n2)c2oc(C)cc(=O)c2O)ccc1O 524731043 IHPVLQIXBPDQOF-WZONZLPQSA-N 490.516 2.924 0 40 JFAB biogenic COc1cc(CN2CCOC[C@@](O)(COc3ccc(C)cc3)C2)ccc1OCCn1ccnc1 585273942 GVSUCMJTOJUXIC-AREMUKBSSA-N 467.566 2.921 0 40 JFAB COc1cc(CN2CC[C@H](O)[C@@](O)(COc3cccc(F)c3)C2)ccc1OCCCn1ccnc1 585281494 KEYFMWIQJXVHEQ-UIOOFZCWSA-N 485.556 2.877 0 40 JFAB Cc1c(C(=O)N2CCO[C@]3(CCCCc4ccccc4OCCNC3=O)C2)nnn1-c1ccccc1 643554852 NCTONDRKDOLPLR-HHHXNRCGSA-N 489.576 2.709 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(F)c3)c(=O)n2[C@@H]1c1cccc(OC)c1 693398 ZSTACHGTOOUKEL-JAORQVBISA-N 452.507 2.946 0 40 JFAB COc1ccc(C(=O)N2CCC[C@H](c3nc(=O)c4nnn(Cc5ccc(F)cc5)c4[nH]3)C2)cc1 1334633 IBNZIWDWHMOWGX-KRWDZBQOSA-N 462.485 2.730 0 40 JFAB COCCNC(=S)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 6239048 LHCHNDRRFNDOBB-UHFFFAOYSA-N 469.519 2.509 0 40 JFAB COc1ccc(NC(=O)CN2CCC(n3nnc(-c4ccc(OC)c(OC)c4)n3)CC2)cc1 8694526 AFSREFVAQBEQHZ-UHFFFAOYSA-N 452.515 2.642 0 40 JFAB COc1cc2c(cc1OC)[C@H](c1c(O)[nH]c(=O)n(-c3c(C)cc(C)cc3C)c1=O)N(C(C)=O)CC2 8743090 JYFBIIYMJBXYGN-HSZRJFAPSA-N 479.533 2.668 0 40 JFAB O=C(CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)N1CC[C@@H]2CCCC[C@H]2C1 8772458 MSROJPQSVXIONT-ROUUACIJSA-N 461.584 2.808 0 40 JFAB Cc1c(C(=O)OCC(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)sc2nc3n(c(=O)c12)CCC3 8824951 SLHVTIJCKQEBTP-UHFFFAOYSA-N 484.578 2.664 0 40 JFAB Cc1ccc(-c2cc(NC(=O)CN(C)Cc3c(C)nn([C@@H]4CCS(=O)(=O)C4)c3C)on2)cc1 8879877 OJJXVUWXXYMJEZ-LJQANCHMSA-N 471.583 2.893 0 40 JFAB COc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(C)cc3)c(N)n2)cc1OC 9152154 MDTWBKSXKLQHSN-UHFFFAOYSA-N 474.564 2.948 0 40 JFAB COc1ccc([C@@H]2c3c(C)nn(C)c3NC(=O)[C@H]2NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1 9252702 URMGITMDFYMMFB-RTWAWAEBSA-N 480.521 2.646 0 40 JFAB Cc1cc(C(=O)COC(=O)CN2C(=O)NC3(CCCC3)C2=O)c(C)n1C[C@H]1COc2ccccc2O1 9283965 FKUKGCGHHSQBSH-SFHVURJKSA-N 495.532 2.535 0 40 JFAB CC(=O)Nc1cc(NC(C)=O)cc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)c1 9468291 MYYWFHCIJAYJFZ-UHFFFAOYSA-N 498.605 2.629 0 40 JFAB CC(=O)c1ccc(N2CCN(C(=O)CN3C(=O)N[C@@]4(C[C@H](C)CC(C)(C)C4)C3=O)CC2)c(F)c1 9469027 CUNSROPMFVGPOW-PUAOIOHZSA-N 472.561 2.814 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCc2cc(=O)oc3cc4c(cc23)CCC4)cc1 9586421 OOTFHQKVUVSTNB-UHFFFAOYSA-N 484.530 2.652 0 40 JFAB COc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)NCc3ccccc3Cl)c2=O)cc1 9660621 HKVMGHFYDHWRGW-UHFFFAOYSA-N 464.909 2.585 0 40 JFAB CCC(=O)N(c1nnc(SCCOc2ccc(S(=O)(=O)N(C)C)cc2)s1)C1CC1 9730509 GSCFGFWEDFYPKV-UHFFFAOYSA-N 456.615 2.865 0 40 JFAB CCN(CC)CCNC(=O)CCc1nnc2n(Cc3ccc(C)cc3)c(=O)c3ccccc3n12 9831387 GJXDKFVSVDNGHS-UHFFFAOYSA-N 460.582 2.792 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 10025940 YSULSLCWTOHATG-UHFFFAOYSA-N 499.589 2.999 0 40 JFAB O=C(Nc1ccc(N2CCCS2(=O)=O)cc1)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O 12255355 RRACOAMFVAWYAI-UHFFFAOYSA-N 465.487 2.868 0 40 JFAB COc1ccc(S(=O)(=O)c2c(C)cc(C)n(CC(=O)Nc3cc(OC)cc(OC)c3)c2=O)cc1 12415757 OJSOWLIJAYKTPD-UHFFFAOYSA-N 486.546 2.962 0 40 JFAB O=C(NC1CC1)[C@H](c1ccccc1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 12748196 FVDQGECFVWIQFN-FQEVSTJZSA-N 478.412 2.775 0 40 JFAB O=C(NCCc1nc2ccccc2s1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 12798618 HEYADFVDYKPQRN-UHFFFAOYSA-N 487.603 2.827 0 40 JFAB C[C@H](OC(=O)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)C(=O)NCCC1=CCCCC1 13000758 AMKHZFIRRVNVAH-PKOBYXMFSA-N 473.595 2.786 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cc(C(=O)O)c(Cl)cc3Cl)CC2)cc1 13067432 GVQNUJXTKDDGSH-UHFFFAOYSA-N 493.390 2.695 0 40 JFAB COc1ccc(C[C@H](NC(C)=O)C(=O)NC2CCN(C(=O)Nc3ccc(C)cc3)CC2)c(OC)c1 13085340 DNQXBALPGICNAX-QHCPKHFHSA-N 482.581 2.872 0 40 JFAB CCOc1ccc([C@@H](C(=O)NC2CCCC2)N(CCOC)C(=O)CNC(=O)c2ccco2)cc1 13507180 ZOEUXIYNDARBLL-QHCPKHFHSA-N 471.554 2.683 0 40 JFAB COc1cccc(C(=O)[C@@H]2[C@@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@@H]3[C@@H]3C=Cc4ccccc4N32)c1 13552944 GUNZDWGYZPJSTE-IPKGGZNWSA-N 458.514 2.942 0 40 JFAB CC[C@H](C)N1C(=O)[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O 13573180 QSTHZYIDJKOOMJ-XVOHXHPPSA-N 498.377 2.916 0 40 JFAB CN(C)S(=O)(=O)c1cccc(NC(=O)c2ccc3c(c2)S(=O)(=O)N=C2CCCCCN23)c1 14906979 XLMAZBRFWLRVAA-UHFFFAOYSA-N 476.580 2.670 0 40 JFAB COC(=O)c1ccc(NC(=O)CSc2nnc([C@@H](C)N3C(=O)COc4ccccc43)n2C)cc1 15019028 IKEWTKSPAJELFI-CQSZACIVSA-N 481.534 2.819 0 40 JFAB COc1ccc(OC[C@@H](O)CNC2CCN(C[C@@H](O)Cn3ccc4ccccc43)CC2)cc1 15022297 PCHFZIUQJBKFIR-XZOQPEGZSA-N 453.583 2.505 0 40 JFAB CCOc1cccc2cc(C(=O)NCCn3nc(-c4ccc(OC)cc4)ccc3=O)c(=O)oc12 17315818 NHQMMOOPEMBAEF-UHFFFAOYSA-N 461.474 2.854 0 40 JFAB O=C(NCCN1CCN(C(=O)c2ccc(Br)cc2)CC1)C(=O)Nc1ccc(Cl)cc1 19831142 GBIJSKKLQWSUNI-UHFFFAOYSA-N 493.789 2.615 0 40 JFAB COc1c2c(cc3c1[C@@H](c1c(O)n(-c4ccc(C(C)C)cc4)c(=O)[nH]c1=O)N(C)CC3)OCO2 20113136 QARNCIKFDHQLRH-FQEVSTJZSA-N 465.506 2.669 0 40 JFAB biogenic O=C(CN1CCOCC1)N1CCN(C(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)CC1 29087248 OOTWWIJMBPHVLO-UHFFFAOYSA-N 461.484 2.989 0 40 JFAB Nc1nc(CN2CCN(C(=O)c3ccc4c(=O)n5c(nc4c3)CCCCC5)CC2)nc2ccccc12 29863281 VMCKOMPQRQHIJT-UHFFFAOYSA-N 483.576 2.606 0 40 JFAB O=C(c1ccc(F)cc1)N1CCC[C@H](C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)C1 30773508 KDQPOZQROKBTGX-QFIPXVFZSA-N 499.608 2.700 0 40 JFAB C[C@@H](c1nc(-c2ccccc2)no1)N1CCN(C(=O)CCN2C(=O)NC3(CCCCC3)C2=O)CC1 31405698 IYWNGDLPJRQEQY-SFHVURJKSA-N 480.569 2.587 0 40 JFAB CCOC(=O)C1=C(COC(=O)CCc2c(C)c3ccc(C)cc3oc2=O)NC(=O)N[C@H]1CC 32841091 RTTBNOFLKXMKDU-KRWDZBQOSA-N 456.495 2.794 0 40 JFAB CCOc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(C)N=3)ccc1O 33728829 DAVTYPXBSDIHGU-CNSVBDKNSA-N 450.516 2.513 0 40 JFAB COc1cc(OC)c(N2C[C@@H](C(=O)N[C@H](C)c3ccc(NS(C)(=O)=O)cc3)CC2=O)cc1Cl 36394298 LVHZUXRQWOCRLD-HIFRSBDPSA-N 495.985 2.959 0 40 JFAB COc1ccccc1-n1c(=O)c2sccc2n(CC(=O)Nc2ccc(N(C)C)cc2)c1=O 57490642 MVDQHXBCTPKFSX-UHFFFAOYSA-N 450.520 2.927 0 40 JFAB CC(=O)c1cccc(NC(=O)Cn2nc3cc(C)nc(N4CCc5ccccc5C4)n3c2=O)c1 57505947 ZHIWNQMDENBMMU-UHFFFAOYSA-N 456.506 2.603 0 40 JFAB CCOC(=O)[C@@H]1CCCN(C(=O)CN2C(=O)C(c3ccc(OC)cc3)=NC23CCCCC3)C1 67323885 ILHMSCLXYMJKQL-LJQANCHMSA-N 455.555 2.789 0 40 JFAB CC(=O)N1c2ccc(S(=O)(=O)NC[C@H](c3ccccc3Cl)N3CCOCC3)cc2C[C@@H]1C 106265856 VKUKISKCGBGYJS-QMHKHESXSA-N 478.014 2.989 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 222551370 AUCSAMXPOYHTFF-QGZVFWFLSA-N 466.003 2.886 0 40 JFAB CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 222935535 LCMDFNBYXGFCTP-QHCPKHFHSA-N 473.639 2.990 0 40 JFAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 223294090 DTONPOUCQHYWIW-HXUWFJFHSA-N 485.606 2.862 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O 223565129 UQBZBIACKWBEFH-LJQANCHMSA-N 475.611 2.713 0 40 JFAB O=C(c1ccccc1OCCN1CCOCC1)N1CCOC[C@@H](Cc2cccc3[nH]ncc23)C1 257205646 AZZQWKRCLFHYEW-FQEVSTJZSA-N 464.566 2.605 0 40 JFAB CNc1nc([C@@H]2CCCCN2C(=O)CCn2cnc3ccccc32)nc2c1CCN(C(C)=O)C2 257211201 BXWPVBVILYAEBL-QFIPXVFZSA-N 461.570 2.917 0 40 JFAB CC1(C(=O)N2CC[C@@]3(CN(Cc4ccc(F)cc4)C(=O)O3)C2)CCN(c2ncccn2)CC1 257297056 RFPCUQVKGIIIME-DEOSSOPVSA-N 453.518 2.846 0 40 JFAB CS(=O)(=O)N1C[C@H](C(=O)NCc2ccccc2CN2CCCC2)Oc2ccc(Cl)cc21 260892750 FQIPZHMLCYXQII-OAQYLSRUSA-N 463.987 2.779 0 40 JFAB Cc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)N1CCN(c2ccc(F)cc2)CC1 408535721 WCALOIIOFYXEDM-UHFFFAOYSA-N 461.559 2.646 0 40 JFAB CS(=O)(=O)N(CCCC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1ccc2c(c1)OCO2 408704089 JMCQHPNFVYQEFH-UHFFFAOYSA-N 479.986 2.964 0 40 JFAB CCCN1C(=O)N/C(=C/c2cc(I)c(O)c(I)c2)C1=O 409240326 GQFHQUCHIGPDKQ-UXBLZVDNSA-N 498.058 2.904 0 40 JFAB COc1ccc2nnc(CCCC(=O)N3CCCC4=C[C@H]5C[C@H](CN6CCCC[C@H]56)[C@@H]43)n2n1 604405870 SMUJURNZQKMKBE-TXNPELCJSA-N 450.587 2.877 0 40 JFAB CC1=C(C)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@]23C(=O)C[C@H](O)[C@H](O)C[C@H](C)CC=C[C@@H]3[C@@H]1O 1534679529 XJDXKIUXELETKN-QHYLGDRESA-N 492.616 2.806 0 40 JFAB COc1ccc(OCC(=O)NC(=S)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 676703 VCVLQVAGUJRQTL-UHFFFAOYSA-N 463.581 2.762 0 40 JFAB COc1cc2cc(CN(C[C@@H]3CCCO3)C(=S)NC[C@@H]3CCCO3)c(=O)[nH]c2cc1OC 895647 ZJRKYMMBMGNYHK-ROUUACIJSA-N 461.584 2.580 0 40 JFAB O=c1[nH]c2cc3c(cc2cc1CN(C[C@@H]1CCCO1)S(=O)(=O)c1ccccc1F)OCCO3 1222163 RMJPYCYUFRNRLF-KRWDZBQOSA-N 474.510 2.808 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2cncc(Br)c2)cc1 3228681 PORFPGVFAPANFA-UHFFFAOYSA-N 470.345 2.670 0 40 JFAB O=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)Nc1cc(Cl)cc(Cl)c1 3245590 ONRHSUSMICUDSI-UHFFFAOYSA-N 491.324 2.949 0 40 JFAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1 3314242 YIQKINSZNZUPRE-UHFFFAOYSA-N 464.540 2.878 0 40 JFAB COc1ccccc1NC(=S)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 6177033 GMDAJSNBPXYFBN-UHFFFAOYSA-N 455.536 2.889 0 40 JFAB COc1ccc(CCn2c(=O)c3cccnc3n(CC(=O)Nc3ccc(C)c(F)c3)c2=O)cc1OC 8604913 SLZAHAMAWVCVAH-UHFFFAOYSA-N 492.507 2.904 0 40 JFAB C[C@H]1c2cc3c(cc2C2(CCCC2)CN1CC(=O)Nc1ccc(S(N)(=O)=O)cc1)OCCO3 8709152 LBFWIAQNTMBMRE-INIZCTEOSA-N 471.579 2.932 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H](NC(=O)Nc3ccccc3)C(C)C)CC2)cc1 8938683 AKFSQYASVFPBAO-OAQYLSRUSA-N 458.584 2.674 0 40 JFAB COc1ccc(NC(=O)CNC(=O)COc2ccccc2)cc1NS(=O)(=O)c1ccc(F)cc1 9367436 COIZPAFTTBEOQC-UHFFFAOYSA-N 487.509 2.769 0 40 JFAB COc1cc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@H]2C(=O)c2ccccc2)cc(OC)c1OC 9444369 YCKJNMILXDCOQM-GUXCAODWSA-N 454.401 2.816 0 40 JFAB O=C(Nc1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@@H]2[C@H]2C=CC=NN12 9460733 XOWYMZJKTNFYTQ-MKXGPGLRSA-N 465.307 2.802 0 40 JFAB CC(C)[C@@H](NC(=O)c1c(F)cccc1F)C(=O)O[C@@H](C)C(=O)c1ccc(NS(C)(=O)=O)cc1 9671732 JGAFTFBAGPWWJU-ORAYPTAESA-N 482.505 2.905 0 40 JFAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1C(=O)N[C@@]2(CCCC[C@H]2C)C1=O 9717137 INQDTEHUXGTBQM-CRICUBBOSA-N 488.585 2.760 0 40 JFAB CN(C)S(=O)(=O)c1cc(C(=O)N2CCC(C(=O)O)(c3ccccc3)CC2)ccc1Cl 9783287 WEGCLMSBIIWPKX-UHFFFAOYSA-N 450.944 2.849 0 40 JFAB CCOc1ccc(-n2nnc3c(N4CCN(C(=O)COc5cccc(C)c5)CC4)ncnc32)cc1 9851486 ODFYUWJIWYAUGG-UHFFFAOYSA-N 473.537 2.645 0 40 JFAB Cc1ccc(N2CCCn3c2nc2c3c(=O)n(CC(=O)OCc3ccccc3)c(=O)n2C)c(C)c1 10104974 ZEMRVVZUSXJZKB-UHFFFAOYSA-N 473.533 2.799 0 40 JFAB C[C@H](NC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)c1ccc(-n2cncn2)cc1 10228648 YYHXWIJHVJAYLU-AWEZNQCLSA-N 485.474 2.818 0 40 JFAB COCCN(C(=O)CNc1c(C)cc(C)cc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 11723103 PNYPIFZXTUBBCB-UHFFFAOYSA-N 485.972 2.529 0 40 JFAB C[C@H](Sc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1)C(=O)NC12CC3CC(CC(C3)C1)C2 12516474 QHGOQHSGKKLNPL-LXGFQCHUSA-N 478.684 2.583 0 40 JFAB O=C(CN1CCCSc2ccccc21)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 12536776 NTAKMAOCZNMLBQ-UHFFFAOYSA-N 467.563 2.800 0 40 JFAB Cc1ccccc1OCC(=O)N(CCC(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 13073654 DTANLEDOXBQIMO-UHFFFAOYSA-N 450.539 2.934 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1 13986294 MPAQEGAWSQJAPK-QFIPXVFZSA-N 468.579 2.655 0 40 JFAB Cn1cnnc1SCC(=O)Nc1ccc(C(=O)N[C@H]2CCN(Cc3ccccc3)C2)cc1 14021208 VZLDRHVKPARGRA-FQEVSTJZSA-N 450.568 2.550 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)NCCc3ccc(-n4cccn4)cc3)CC2)c(C)c1 14168747 BOHQMVLFYCHLKI-UHFFFAOYSA-N 467.595 2.748 0 40 JFAB COc1ccccc1N1CCN(C2=NC(=O)C[C@@H](C(=O)Nc3ccccc3C(F)(F)F)N2)CC1 14607035 COPBYIJJOQDTEE-KRWDZBQOSA-N 475.471 2.719 0 40 JFAB O=C(COc1ccc(Cl)cc1Cl)NC[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]12 15134127 FELFTSHHDGBNSM-UMCMBGNQSA-N 487.339 2.997 0 40 JFAB COc1cc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)ccc1OCC(=O)N1CCOCC1 15591300 LCDKIHNFJIITBX-UHFFFAOYSA-N 473.957 2.549 0 40 JFAB Cc1ccccc1N1C[C@H](c2nnc(NC(=O)CS(=O)(=O)Cc3ccccc3)s2)CC1=O 17945830 GDKFXCPZUGDCOZ-QGZVFWFLSA-N 470.576 2.921 0 40 JFAB CC(C)CNS(=O)(=O)c1ccc(OCC(=O)N2CCN(Cc3ccccc3)CC2)c(Cl)c1 20030579 RJFHMRASLALBMB-UHFFFAOYSA-N 480.030 2.998 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N(C)Cc3ccc(OC)c(OC)c3)C2)cc1 20450592 PTZXSAOMPUFFNU-SFHVURJKSA-N 462.568 2.772 0 40 JFAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3cccc(Cl)c3)CC2)N[C@H]1c1ccc(OC)cc1 20636954 DIWVLPSUNRJOQI-RTWAWAEBSA-N 470.957 2.877 0 40 JFAB CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)c1ccc(F)c(F)c1 22513397 QFMXAXOLLJEWGQ-UHFFFAOYSA-N 496.517 2.565 0 40 JFAB COC[C@@H](C)NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1 23718157 NDPRGVFMVZGNDI-GFCCVEGCSA-N 468.475 2.699 0 40 JFAB COc1ccccc1NS(=O)(=O)c1ccc(O)c(NC(=O)CNC(=O)c2cc(Cl)ccn2)c1 24895429 WDGJMCAOPHMSGW-UHFFFAOYSA-N 490.925 2.619 0 40 JFAB O=C(CN1CCN(C(=O)c2ccccc2C(F)(F)F)CC1)N1CCN(c2ccccc2)CC1 26610689 LDLLPLKPEUQWHB-UHFFFAOYSA-N 460.500 2.812 0 40 JFAB COc1ccc(C)cc1N1C[C@H](C(=O)NCc2ccc(CS(=O)(=O)NC(C)C)cc2)CC1=O 29422149 CGGMFOWPBCGEHS-HXUWFJFHSA-N 473.595 2.501 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3nn(-c4ccccc4)c4c3CCC4)CC2)s1 30920923 IGCJYDDTASWWRI-UHFFFAOYSA-N 456.593 2.878 0 40 JFAB COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCc2nc[nH]c2[C@H]1c1cc(OC)ccc1OC 32123965 ZNPILQNIRMTGFH-NZQKXSOJSA-N 464.522 2.868 0 40 JFAB biogenic NS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)OCc2cc(-c3ccc(Cl)cc3)no2)c1 32885754 AZKOUJGDCYHDOY-UHFFFAOYSA-N 477.926 2.836 0 40 JFAB COc1ccc(CCC(=O)OCC(=O)N(c2ccccc2)[C@H]2C=CS(=O)(=O)C2)cc1OC 32956584 RNHCCXJWMXBEOD-IBGZPJMESA-N 459.520 2.524 0 40 JFAB O=C(CN1CCN(C(=O)CSc2nnnn2C2CCCC2)CC1)Nc1ccccc1C(F)(F)F 35338894 HUXQGSXVBRXSHL-UHFFFAOYSA-N 497.547 2.682 0 40 JFAB C[C@@H]1C[C@@H](C)CN(C(=O)CN2CCN(C(=O)c3nn(-c4ccccc4)c(=O)c4ccccc34)CC2)C1 35362486 OJVHTGLWQHUVPQ-NHCUHLMSSA-N 487.604 2.648 0 40 JFAB Cc1ccccc1Cn1c(N2CCN(Cc3ccccc3Cl)CC2)nc2c1c(=O)[nH]c(=O)n2C 56952626 BSJOXXITHPCNNK-UHFFFAOYSA-N 478.984 2.756 0 40 JFAB O=C1CN(CCc2ccc(F)cc2)[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1 63390214 PANAMGPODUOTPE-OALUTQOASA-N 467.360 2.645 0 40 JFAB COc1ccc(NC(=O)c2cn(C)nc2S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)cc1 67338109 VTSURSOPLXAAMS-UHFFFAOYSA-N 483.594 2.809 0 40 JFAB O=C1NC(=S)N=C(O)/C1=C1\C=C(c2ccccc2)N(CCN2CCOCC2)[C@H]2CCCC[C@@H]12 96346841 QXGPZMFKSMMFLJ-ICSRJNTNSA-N 466.607 2.902 0 40 JFAB COc1ccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4ccc(C(C)C)cc4)C(=O)[C@H]32)cc1OC 101168410 COHCLPJLICIBIM-RTWAWAEBSA-N 451.483 2.759 0 40 JFAB COc1ccc(CN(C)C(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(OC)ccc3OC)C2)cc1 222566795 WWETUYXCDBJUPR-GOSISDBHSA-N 462.568 2.772 0 40 JFAB CC(C)CCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(C)S(C)(=O)=O 223470382 ZSVCQFPQUQKWRE-QHCPKHFHSA-N 477.602 2.949 0 40 JFAB C[C@@H](Oc1cccc2ccccc12)C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 224468690 YKRNRHUFTULCCW-LJQANCHMSA-N 484.574 2.823 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 224723425 VBWBVDXFUZAWJU-IBGZPJMESA-N 475.611 2.713 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 225450430 LAZIAWSTHDJHCO-MRXNPFEDSA-N 496.427 2.687 0 40 JFAB COC(=O)c1ccc(OC)c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c1 225540454 LHLXNYQHDUHBCX-HNNXBMFYSA-N 450.488 2.660 0 40 JFAB COc1ccccc1N(CCCC(=O)NCc1cc(OC)c(OC)c(OC)c1)S(C)(=O)=O 225868163 OSVPWAHCOFXTBH-UHFFFAOYSA-N 466.556 2.584 0 40 JFAB COCCn1cnc2cc(C(=O)N(C)C[C@]3(O)CCN(c4cc(C)nc5ccncc45)C3)ccc21 257274151 NJTSLKBBMPQEDM-AREMUKBSSA-N 474.565 2.648 0 40 JFAB COc1ccc([C@@H]2C[C@]3(C)NC(=O)CCC[C@@H]3N2CC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)cc1 257276700 NUURDCTVXZYWKZ-WCYRKSIYSA-N 491.592 2.699 0 40 JFAB CC(=O)OC[C@]12CC[C@H](OC(C)=O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C(C)=O)CC[C@@]12O 257349707 QMLGTZOEQLNEEK-XAJZJVRXSA-N 450.572 2.939 0 40 JFAB CC1CCN(S(=O)(=O)c2ccc(OCC(=O)N3CCN(c4ccccc4)CC3)cc2)CC1 408624460 QICQLHSIMRJGBD-UHFFFAOYSA-N 457.596 2.835 0 40 JFAB CCOC(=O)COc1ccc(/C=C2/SC(=O)N(CCOC)C2=O)cc1I 409133854 NNNSOLMNWRTIEY-NTEUORMPSA-N 491.303 2.916 0 40 JFAB NC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3Br)C2=O)cc1 409344721 ICPCCPSJPHMXCW-SXGWCWSVSA-N 490.335 2.988 0 40 JFAB Cc1ncsc1C(=O)N1CC[C@@]2(C1)c1cccn1-c1ncccc1N2CC(=O)NC(C)C 585106937 LRDKRJHWSWZUTF-HSZRJFAPSA-N 450.568 2.723 0 40 JFAB CCOC(=O)Cn1nnnc1CN(CCc1ccccc1)Cc1cc2cc(OCC)ccc2[nH]c1=O 928123 JFLCXKKHYRIPAF-UHFFFAOYSA-N 490.564 2.721 0 40 JFAB COc1ccccc1CN(Cc1ccco1)S(=O)(=O)c1ccc(-n2cnnn2)c(OC)c1 934183 HNHSFUNDUPSSOA-UHFFFAOYSA-N 455.496 2.664 0 40 JFAB CSCC[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1nc2ccccc2[nH]1 6144093 GBAGASUQDCSLBC-FQEVSTJZSA-N 474.608 2.808 0 40 JFAB CCOC(=O)CSc1nc2ccccc2c(=O)n1CCC(=O)NCCc1ccc(OC)c(OC)c1 8680407 IDYZFIZNCBALNC-UHFFFAOYSA-N 499.589 2.818 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@](CC)(c3ccc(F)cc3)C2=O)cc1 8752923 KRRSXYUCHAVMRL-HSZRJFAPSA-N 490.557 2.652 0 40 JFAB O=c1cccc2n1C[C@H]1C[C@@H]2CN(c2nc(NCCC3=CCCCC3)nc(N3CCOCC3)n2)C1 8869807 CWWVSVABIHIOJU-LEWJYISDSA-N 477.613 2.796 0 40 JFAB NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1 9283203 XFXGEWZYSMTKPZ-UHFFFAOYSA-N 493.994 2.761 0 40 JFAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)NC12CC3CC(CC(C3)C1)C2 9544765 GHQBAZXOWNTXQQ-QGSNTTEGSA-N 496.029 2.846 0 40 JFAB CC(C)(C)c1ccc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1 9665246 RZQOPAUVXXUFFO-UHFFFAOYSA-N 460.552 2.801 0 40 JFAB CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)O[C@@H](C)C(=O)c1ccc(NS(C)(=O)=O)cc1 9672307 JGAFTFBAGPWWJU-DJJJIMSYSA-N 482.505 2.905 0 40 JFAB O=C(c1cccc(N2CCCC2=O)c1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 9752341 GZSHGWHACICKAP-UHFFFAOYSA-N 477.952 2.975 0 40 JFAB CC(=O)c1ccc(N2CCN(C(=O)c3cccc(NC4=N[C@@H]5CS(=O)(=O)C[C@H]5S4)c3)CC2)cc1 9860401 ZGIQIWJVMWHBFU-FGZHOGPDSA-N 498.630 2.532 0 40 JFAB CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CN2C(=O)N[C@@]3(C[C@@H](C)CC(C)(C)C3)C2=O)c1C 9988542 DCTVFMZEICNMDY-RKNYENMMSA-N 475.542 2.671 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)O[C@H](C)C(=O)Nc1cc(C)no1 11003308 KBAQNXUPIDGZHJ-OAHLLOKOSA-N 465.528 2.740 0 40 JFAB Cc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(F)cc2Cl)cc1S(=O)(=O)N1CCOCC1 11401649 UECCRDMQHDRUSW-AWEZNQCLSA-N 484.933 2.992 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CCc1c(C)nc2ncnn2c1C 12695011 RHYVUHXEYKHYRK-UHFFFAOYSA-N 486.598 2.886 0 40 JFAB CN(CC(=O)Nc1ccccc1Br)C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1 12793130 HRTGRGMZANHSQL-UHFFFAOYSA-N 480.384 2.944 0 40 JFAB COc1ccc(S(=O)(=O)CCCC(=O)/N=c2/sc3c(OC)ccc(OC)c3n2C)cc1 13036539 VCWCFVXARINMEL-QURGRASLSA-N 464.565 2.947 0 40 JFAB COc1ccc(C[C@H](NC(C)=O)C(=O)NC2CCN(C(=O)c3ccc(Cl)cc3)CC2)c(OC)c1 13085336 QZWVFSXKDPMTGD-QFIPXVFZSA-N 487.984 2.825 0 40 JFAB Cc1ccc(NC(=O)[C@H](C)NC23CC4CC(CC(C4)C2)C3)cc1S(=O)(=O)N1CCOCC1 13112391 BEUOKOYGVKRKRJ-QZGUCNERSA-N 461.628 2.901 0 40 JFAB CC[C@@H](C(=O)NCc1ccco1)N(Cc1ccccc1)C(=O)CNS(=O)(=O)c1ccccc1 13503339 NIYQTSMBDBFMAJ-QFIPXVFZSA-N 469.563 2.682 0 40 JFAB O=C(NCCc1c[nH]c2ccccc12)[C@H]1[C@H]2C=C[C@]3(CN(c4ccc5c(c4)OCO5)C(=O)[C@H]13)O2 15894153 TYISQZWULVEIOK-NANGSVCXSA-N 457.486 2.542 0 40 JFAB biogenic COc1ccc(CCNC(=O)CSc2nc(O)cc(=O)n2-c2cccc(C)c2)cc1OC 17086431 ZPXXLNGXFLYOMZ-UHFFFAOYSA-N 455.536 2.715 0 40 JFAB CS(=O)(=O)N(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cccc2ccccc12 19572171 TXVOFQLXZVZJDB-UHFFFAOYSA-N 481.574 2.679 0 40 JFAB O=C(C[C@@H]1C(=O)N(CCN2CCOCC2)c2nc3ccccc3n21)Nc1ccc(Cl)cc1 19817456 MOBNIVVTLNZROM-HXUWFJFHSA-N 453.930 2.938 0 40 JFAB CCOC(=O)[C@@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@@H]1c1cc(OC)c(O)c(OC)c1 19818542 UEMKWYLOCJIRMM-LEWJYISDSA-N 483.521 2.911 0 40 JFAB COc1ccc(C)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccc2c(c1)OCO2 20007251 STTFUSLLOSRTOB-FQEVSTJZSA-N 482.558 2.938 0 40 JFAB COc1ccc(C2=NN(C(=O)COC(=O)CNC(=O)c3ccccc3OC)[C@@H](c3ccco3)C2)cc1 22121724 YCMSGRPAUQBFKA-OAQYLSRUSA-N 491.500 2.948 0 40 JFAB COc1ccccc1[C@H](C)NC(=O)COC(=O)CN1C(=O)N[C@@]2(C[C@@H](C)CC(C)(C)C2)C1=O 23674552 TUGGZNKVVQLXFH-CCHLGUQTSA-N 459.543 2.552 0 40 JFAB CC(C)c1ccc(-n2nnnc2SCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 23935809 REELUORYIAOZNV-UHFFFAOYSA-N 480.594 2.951 0 40 JFAB COc1ccc(CN2CCN(C(=O)c3ccc(S(=O)(=O)NCc4ccco4)cc3)CC2)cc1F 23936009 WWZZERCCXSIODW-UHFFFAOYSA-N 487.553 2.864 0 40 JFAB O=C(NCC(=O)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1)NCc1ccc(F)cc1 32879843 AYAMAZDNVXLWNT-UHFFFAOYSA-N 452.452 2.988 0 40 JFAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)N1CCN(CC(=O)N2CCCC2)CC1 36441080 LFFHERAEZRCMSA-UHFFFAOYSA-N 490.633 2.793 0 40 JFAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)N1CCc2[nH]cnc2[C@H]1c1ccc(OC)c(OC)c1 36589847 LSSGDFFBBCHNRF-AUSIDOKSSA-N 464.522 2.868 0 40 JFAB biogenic COc1ccccc1-c1nn2c(=O)cc(CN3CCN(C(=O)c4cccs4)CC3)nc2s1 41077370 UEDPPVCFYNEKJM-UHFFFAOYSA-N 467.576 2.846 0 40 JFAB O=C([C@@H](OCC(F)(F)F)c1ccccc1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 48355755 YXVAFELFFRYNTF-SFHVURJKSA-N 466.485 2.720 0 40 JFAB COCCNS(=O)(=O)c1ccc(C(=O)N(Cc2cccc(F)c2)C[C@H]2CCCO2)cc1 58113536 XFHYFQZHBWCPNM-HXUWFJFHSA-N 450.532 2.572 0 40 JFAB CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5c(CC)cccc54)[C@@H]3C2=O)cc1 59485600 DWZCDFFQIFCPHF-ZZWZOVRCSA-N 473.529 2.857 0 40 JFAB biogenic COc1ccccc1NC(=O)Cn1c(=O)ncc2cc(S(=O)(=O)N3CCCC[C@H]3C)ccc21 71772558 OWEOVCHUKJAYEY-MRXNPFEDSA-N 470.551 2.607 0 40 JFAB CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@H](O)CC(=O)CC(=O)O 77312143 BJSPGGBEXKBSMC-SCOAYWHSSA-N 479.530 2.610 0 40 JFAB in-vitro CCc1cc(Br)ccc1N1C(=O)[C@H]2N=NN(CC(=O)Nc3ccccc3)[C@@H]2C1=O 102926408 CJRKLBPYPUTTDF-ROUUACIJSA-N 456.300 2.943 0 40 JFAB CSc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1NC(=O)C(C)C 222854295 MIYRRBGUPXJQDN-UHFFFAOYSA-N 497.664 2.698 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O 222953953 UACUDLZPFSFIKQ-KRWDZBQOSA-N 479.574 2.544 0 40 JFAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 225083305 JNYQNJKKRPBLRQ-OAQYLSRUSA-N 463.575 2.925 0 40 JFAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 225189087 CNEVWSHDLHPKNS-HZPDHXFCSA-N 491.997 2.817 0 40 JFAB CCOC(=O)COc1ccc(NC(=O)[C@@]23C[C@@H]2CN(c2c(C)cccc2C)S3(=O)=O)cc1 225939429 HBYUFWMJPHJXLT-UZUQRXQVSA-N 458.536 2.793 0 40 JFAB COc1ccc(C(=O)N2C[C@H](O)[C@@H](N3CCc4ccccc4C3)C2)cc1NCc1cccnc1 257203958 ASJDLZHQWXUCJR-DQEYMECFSA-N 458.562 2.946 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@H](C)c3ccc(S(C)(=O)=O)cc3)C2)cc1 260939177 QOEWJLGNHZYKKY-IEBWSBKVSA-N 464.609 2.677 0 40 JFAB COC[C@H](C)NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1 408621418 OBUUYMIQPKJBJH-INIZCTEOSA-N 469.401 2.834 0 40 JFAB COC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2)cc1 408665844 QLAJOSADHANDLJ-RZTYQLBFSA-N 474.469 2.580 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(F)c3)c(=O)n2[C@@H]1c1ccccc1OC 408990805 WMEHSEZHQOXWIP-CNSVBDKNSA-N 452.507 2.946 0 40 JFAB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)o3)c(=O)n2[C@H]1c1ccccc1OC 409097212 HWHMPYVBMKCRQH-FIWMFUAISA-N 494.617 2.771 0 40 JFAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)c(Br)cc1OC 409146160 RTNKHNBYGICKQJ-CXUHLZMHSA-N 485.356 2.752 0 40 JFAB CCOC(=O)Cn1nnnc1CN(Cc1ccc(F)cc1)Cc1cc2cc(CC)ccc2[nH]c1=O 926047 XEQKAKLYUBFBKO-UHFFFAOYSA-N 478.528 2.982 0 40 JFAB CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4ccccc4)CC3)cc21 2343290 FHKKWTSMJFFYOA-UHFFFAOYSA-N 482.537 2.696 0 40 JFAB COc1ccc(NS(=O)(=O)c2ccc(O)c(C(=O)OCC(=O)NC3CCCCC3)c2)cc1 3239764 CXBRKTWPACSXCJ-UHFFFAOYSA-N 462.524 2.807 0 40 JFAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)N3CCC[C@H]3c3ccc4c(c3)OCCCO4)C2=O)cc1 8735963 TYRZDEYKPIRYCN-FNZWTVRRSA-N 479.533 2.987 0 40 JFAB Cc1sc2nc([C@H](C)OC(=O)CCNS(=O)(=O)c3ccccc3F)[nH]c(=O)c2c1C 8825768 XZIHKFKQEDCRRJ-NSHDSACASA-N 453.517 2.713 0 40 JFAB COc1ccccc1C(=O)Nc1ccc2c(c1)CC1(C(=O)N(C)C(=O)N(C)C1=O)[C@@H]1CCCN21 9429342 GOGUCPMKGBSNRT-FQEVSTJZSA-N 462.506 2.509 0 40 JFAB COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)OCC(=O)c2c[nH]c3ccccc23)CC1 9492786 GCIVXXMTQYHMEG-UHFFFAOYSA-N 484.530 2.781 0 40 JFAB COc1ccc(NC(=O)[C@H](C)NC(N)=O)cc1S(=O)(=O)Nc1cc(C)ccc1Br 9493900 CBPXEZYQWWFQAN-NSHDSACASA-N 485.360 2.562 0 40 JFAB CN(c1ccc(C(=O)CN2C(=O)N[C@@](Cc3ccccc3)(c3ccccc3)C2=O)cc1)S(C)(=O)=O 9513594 FPLVLQAKDXOLAC-SANMLTNESA-N 491.569 2.955 0 40 JFAB CC(C)(C)n1nc2c(c1NC(=O)[C@@H]1CC(=O)N(c3ccc(Cl)cc3)C1)CS(=O)(=O)C2 9517994 RSQWZONJWPUXKB-GFCCVEGCSA-N 450.948 2.712 0 40 JFAB CCOC(=O)c1c(NC(=O)COC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)sc2c1CCC2 9666185 UEONLVPJJWGHQO-UHFFFAOYSA-N 481.530 2.865 0 40 JFAB COc1ccc(C(=O)OCN2C(=O)c3ccccc3C2=O)cc1S(=O)(=O)N(C)Cc1ccccc1 9666362 FZAUKPSGLVBMCT-UHFFFAOYSA-N 494.525 2.926 0 40 JFAB COc1ccc(NC(C)=O)cc1S(=O)(=O)N[C@@H]1CC2(CCN(C)CC2)Oc2ccccc21 9793938 WSFNIHKUYIKEHT-LJQANCHMSA-N 459.568 2.920 0 40 JFAB COc1ccc(NC(C)=O)cc1S(=O)(=O)N[C@H]1CC2(CCN(C)CC2)Oc2ccccc21 9793944 WSFNIHKUYIKEHT-IBGZPJMESA-N 459.568 2.920 0 40 JFAB COc1cccc([C@@]2(C)NC(=O)N(NC(=O)C3CCN(C(=O)c4ccc(Cl)cc4)CC3)C2=O)c1 9798381 VNPMRTQJOQWXES-XMMPIXPASA-N 484.940 2.699 0 40 JFAB Cc1cccc(-n2c(C)c(C)n3c4c(=O)n(CC(=O)OCc5ccccc5)c(=O)n(C)c4nc23)c1 9829462 JHMUNXITCAZHEB-UHFFFAOYSA-N 471.517 2.807 0 40 JFAB COc1ccc(CCNC(=O)CSc2ncnc3c2nnn3Cc2ccccc2)cc1OC 11024810 KFRBVPCBGMEJIQ-UHFFFAOYSA-N 464.551 2.738 0 40 JFAB CCN(CC)S(=O)(=O)N1CCN(Cn2ccn(-c3ccc(Br)cc3)c2=S)CC1 12594583 WZVRAVKSVLQKKQ-UHFFFAOYSA-N 488.477 2.932 0 40 JFAB COCCCN1C(=O)c2ccc(C(=O)O[C@H](C)C(=O)N3c4ccccc4NC(=O)C3(C)C)cc2C1=O 12817680 BOUZAAXRVFVPHZ-OAHLLOKOSA-N 493.516 2.628 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(NC(=O)N(C)C[C@H]3COc4ccccc4O3)CC2)cc1 12978715 XQHNQHOFXOKJJD-IBGZPJMESA-N 459.568 2.630 0 40 JFAB COCCNC(=O)[C@@H](c1ccccc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1OC 13508702 PXBLNYYWYMVETF-RUZDIDTESA-N 473.533 2.977 0 40 JFAB CC[C@@H](C(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1)N(c1ccc(C)cc1)S(C)(=O)=O 13713851 UNFUZJQHNMCJAH-IBGZPJMESA-N 462.524 2.752 0 40 JFAB COC(=O)c1c(NC(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c2c(C)cccc2n1C 19371281 GCVCYSWJXAGRRB-UHFFFAOYSA-N 478.549 2.758 0 40 JFAB CC[C@H](c1nc2ccccc2c(=O)n1CCCN1CCOCC1)N1C(=O)c2ccccc2C1=O 20518348 MSPRDGIPLMLJEH-JOCHJYFZSA-N 460.534 2.866 0 40 JFAB COc1ccc(OC)c([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(O)cc4)c(=O)n32)c1 22753518 QTMSZTDZRLMLRR-NWKGEQBZSA-N 494.569 2.910 0 40 JFAB CCOC(=O)N1CCN(C(=O)[C@@H](C)NC(=O)c2ccc3nc(-n4cccc4)sc3c2)CC1 36589746 DYIYRDQGRRKVDY-OAHLLOKOSA-N 455.540 2.506 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](C)Sc1nnc(NC[C@H]2CCCO2)s1 40009981 RAGVOMKVWVQHGK-UONOGXRCSA-N 485.657 2.807 0 40 JFAB CN1CCN(c2ccc(NS(=O)(=O)c3ccc(C(=O)NCC(F)(F)F)cc3)cc2)CC1 40162224 NFHZORRQWMIXOS-UHFFFAOYSA-N 456.490 2.531 0 40 JFAB COCCn1cnc2c(-c3ccccc3)cn(CC(=O)Nc3ccc(C(=O)OC)cc3)c2c1=O 48988017 VRRLDOVQCQIQQA-UHFFFAOYSA-N 460.490 2.937 0 40 JFAB O=C(CN1CCN(c2cnn(-c3nc4ccccc4[nH]3)c(=O)c2Cl)CC1)Nc1ccc(F)cc1 53517414 NBZAPXRQINTMOY-UHFFFAOYSA-N 481.919 2.662 0 40 JFAB CCCCCn1c(N2CCN(Cc3c(F)cccc3Cl)CC2)nc2c1c(=O)[nH]c(=O)n2C 56952432 KRRQUFKKZXAJLS-UHFFFAOYSA-N 462.957 2.728 0 40 JFAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)CN2CCN(c3ccc(O)cc3)CC2)cc1 62734769 YSBZQJWMSIQCBO-UHFFFAOYSA-N 494.617 2.974 0 40 JFAB O=C(NC[C@H]1O[C@H](Cc2cc(COc3ccccc3)on2)CC[C@@H]1O)c1ccc2c(c1)OCO2 77262930 FQGPEDHAJKTDCU-ZCVJKFOLSA-N 466.490 2.863 0 40 JFAB biogenic,in-vitro C[C@@]12CCC(=O)N1[C@H](C(=O)NCCN1C(=O)S/C(=C/c3ccccc3Cl)C1=O)CS2 96594276 XZZGSDICZHXPAY-NFPZXEGGSA-N 465.984 2.947 0 40 JFAB CCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1ccc(N3C(=O)CCC3=O)cc1)n2CCOC 100872400 FPULAAKERBFKPU-IZHYLOQSSA-N 481.530 2.920 0 40 JFAB COC(=O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C 118924767 CQDUGLDCRQRYSF-VBRIEFTOSA-N 464.555 2.745 0 40 JFAB COc1ccc(CNS(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)c(OC)c1OC 222539877 DDXVVKIDUPRMTM-UHFFFAOYSA-N 478.552 2.603 0 40 JFAB O=C(CCc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)NCCSc1ncn[nH]1 222894402 FUPQMPVRCHBWIM-UHFFFAOYSA-N 471.608 2.787 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C 222970033 SNSZCYBZNOCRPD-LJQANCHMSA-N 492.617 2.609 0 40 JFAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 224104089 YJXSFTMVLQHUHA-LJQANCHMSA-N 485.606 2.801 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 224858647 FPBRQJWLKLLJJM-QGZVFWFLSA-N 479.574 2.544 0 40 JFAB CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O 225051392 MMTZRWZIIBTWKR-HXUWFJFHSA-N 489.638 2.837 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)COc1ccc(S(=O)(=O)NCC(C)C)cc1C 408598101 ZULBXAZWHDBVJG-UHFFFAOYSA-N 494.566 2.751 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc(C(=O)OCC)c4)o3)c(=O)n2C1 408735071 NNQNYJWMPAUFAG-NDENLUEZSA-N 466.515 2.646 0 40 JFAB CC(C)c1ccc(OCC(=O)NCc2nnc(SCC(=O)Nc3nccs3)n2C)cc1 409160894 XUXIOTOTIUYPKH-UHFFFAOYSA-N 460.585 2.821 0 40 JFAB OC1(CN2CCOC[C@](O)(COc3cc(F)cc(F)c3)C2)CCN(c2cccc(F)c2)CC1 585285062 BZWQUPXZWTYKQV-DEOSSOPVSA-N 466.500 2.578 0 40 JFAB CCC(C)(C)n1nnnc1CN(CCN1CCOCC1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 927107 UZSAQZDLZCAJBB-UHFFFAOYSA-N 467.618 2.611 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4ccccc4F)CC3)CC2)cc1C 1078080 GPTHDEHMEUQJCF-UHFFFAOYSA-N 475.586 2.892 0 40 JFAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1cccnc1)C(=S)NC[C@H]1CCCO1)OCO3 1224866 AVAMDIGYPBVMIQ-GOSISDBHSA-N 452.536 2.708 0 40 JFAB COc1ccc(C(=O)Nc2ccc(Br)cc2F)cc1S(=O)(=O)N1CCOCC1 3611590 HIFAQPIJZKEVQE-UHFFFAOYSA-N 473.320 2.870 0 40 JFAB CCCNC(=O)NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(OC)c(OC)c1 9120494 JJULPRIVCUDJIP-UHFFFAOYSA-N 456.524 2.731 0 40 JFAB CCN(CC)S(=O)(=O)c1cc(NC(=O)COC(=O)c2cncc(Br)c2)ccc1C 9438617 ODBGRTUJRQEZSM-UHFFFAOYSA-N 484.372 2.979 0 40 JFAB COc1cccc(NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)NC[C@H]3CCCO3)c2)c1 9493047 BVSBAXIWSBTQIJ-QGZVFWFLSA-N 482.942 2.601 0 40 JFAB COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3cccc(Cl)c3)[nH]c2=O)cc1 9518119 GYLYJGGZWCKLPS-UHFFFAOYSA-N 459.915 2.997 0 40 JFAB O=C(CSc1ccc2c(c1)OCCO2)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 9589424 HJACKDNBNSLVDW-UHFFFAOYSA-N 484.983 2.863 0 40 JFAB CCCCN1C(=O)C(=O)N(CC(=O)Nc2ccc(C(=O)Nc3ccc(OCC)cc3)cc2)C1=O 9622964 WTEJFIKJKWGJIF-UHFFFAOYSA-N 466.494 2.867 0 40 JFAB Cc1cc(NC(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCCO4)C2=O)ccc1Br 9703653 KEZRXYMWVVFOTH-OAQYLSRUSA-N 474.311 2.934 0 40 JFAB CC(C)CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Cl)cc2Cl)CC1 9714449 AHTOKXWQJHSKAL-UHFFFAOYSA-N 465.385 2.556 0 40 JFAB C[C@@H](Sc1nnc(N2CCOCC2)n1-c1cccc(F)c1)C(=O)NCc1ccc2c(c1)OCO2 9783086 JRYORNZPFMAIOP-OAHLLOKOSA-N 485.541 2.769 0 40 JFAB CCn1cnc2c1c(=O)n(CC(=O)N(C)Cc1ccc(Cl)s1)c(=O)n2Cc1ccccc1 12539858 MQKQHIVTFPTXFJ-UHFFFAOYSA-N 471.970 2.801 0 40 JFAB O=C(Cc1n[nH]c(=O)c2ccccc12)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 13042385 OXORVYOUVAUVCF-UHFFFAOYSA-N 451.836 2.882 0 40 JFAB COc1ccc(-c2nn(CN3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)c(=S)n2C)cc1 13070793 PQYWOJSKZPBNGY-UHFFFAOYSA-N 473.624 2.899 0 40 JFAB O=C(/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1)OCCN1C(=O)c2ccccc2C1=O 13149617 LJNWYTAZTLGHKV-FMIVXFBMSA-N 480.498 2.611 0 40 JFAB COCCNC(=O)[C@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1cc(C)ccc1C 13509281 BTTGBMWRWDPYKB-VWLOTQADSA-N 472.549 2.980 0 40 JFAB O=C(c1ccccc1-c1ncc(-c2ccccc2)o1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 14115347 ARACMSBDICPGNO-IBGZPJMESA-N 451.548 2.954 0 40 JFAB CCN(CC)S(=O)(=O)c1cc(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)ccc1Cl 14896440 AEKHMNVUZNOTEJ-UHFFFAOYSA-N 486.015 2.945 0 40 JFAB COc1cc(NC(=O)[C@@H]2[C@@H]3C=C[C@@]4(CN(c5ccc(NC(C)=O)cc5)C(=O)[C@@H]24)O3)cc(OC)c1OC 15894306 JGTYYGOXBQQZLB-DUWWHKKTSA-N 493.516 2.596 0 40 JFAB biogenic CCCCc1ccc(N2C(=O)[C@@H]3[C@@H](CC(N)=O)N[C@]4(C(=O)Nc5c(Cl)cc(C)cc54)[C@@H]3C2=O)cc1 15956632 RPMGTRBJSCHNNU-KKSJDHSTSA-N 494.979 2.791 0 40 JFAB biogenic COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 20044186 FUMCPMTXTRVQRQ-UHFFFAOYSA-N 495.623 2.501 0 40 JFAB CCc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3cccc(OC)c3)[nH]c2=O)cc1 20131642 RSCHUSCJIBPOJJ-UHFFFAOYSA-N 459.549 2.905 0 40 JFAB Cc1c(C(=O)NC[C@H]2CN(CC(C)C)CCO2)sc2nc(Cc3ccccc3)[nH]c(=O)c12 22466944 LLEVGZKFCJRFOX-SFHVURJKSA-N 454.596 2.970 0 40 JFAB COCCOC(=O)c1sc2nc(CN3CCO[C@H](c4ccc(F)cc4)C3)[nH]c(=O)c2c1C 23186364 VZTNCQDNDWSRNH-INIZCTEOSA-N 461.515 2.809 0 40 JFAB CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N(C)Cc3c(F)cccc3Cl)cc2)CC1 23529154 QLIZAOZQLYFSGT-UHFFFAOYSA-N 467.950 2.604 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](C)OC(=O)[C@@H]1Cc2cc(Cl)ccc2O1 25105321 CTVHKSPUENTCKZ-DJJJIMSYSA-N 466.943 2.773 0 40 JFAB O=C(NCCN1C(=O)S/C(=C/c2cccnc2)C1=O)c1cc2c(=O)n3ccccc3nc2s1 35152991 XGKLGSMBSJHXBA-MHWRWJLKSA-N 477.527 2.771 0 40 JFAB CCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1 39985816 HXODCAZJFJCCFV-RMKNXTFCSA-N 457.596 2.611 0 40 JFAB COc1cc(OC)cc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5ccccc5Cl)no4)[C@@H]3C2=O)c1 101262225 FLYJHLXZEKLKMA-ROUUACIJSA-N 468.857 2.901 0 40 JFAB COC(=O)CSc1nnc(NC(=O)[C@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)s1 224190069 GPQQCAAKFCMEPT-QMMMGPOBSA-N 499.423 2.903 0 40 JFAB CC(C)c1ccccc1O[C@H](C)C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 224474725 JMJJWGYKBYOXER-LJQANCHMSA-N 476.595 2.793 0 40 JFAB CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 224617762 FQEBAKPPKGYNBQ-OAQYLSRUSA-N 481.565 2.717 0 40 JFAB CSc1ccc(S(=O)(=O)Nc2ccc(N3CCOCC3)cc2)cc1C(=O)N1CCOCC1 225002617 SSJLNGKCVHQUSJ-UHFFFAOYSA-N 477.608 2.518 0 40 JFAB COC(=O)CSc1nnc(NC(=O)CCCN(c2cc(C)cc(C)c2)S(C)(=O)=O)s1 225765050 CTLPFHMUQCWYAC-UHFFFAOYSA-N 472.614 2.605 0 40 JFAB COc1ccc(CN(C(=O)CN(C)S(C)(=O)=O)[C@H](C(=O)NCCC(C)C)c2ccccc2)cc1 260719792 MUKWUDZVUWBQPI-DEOSSOPVSA-N 489.638 2.819 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(N4CCN(C)CC4)cc3)C2)cc1 260888381 AOLYJWVTHPTWBK-FQEVSTJZSA-N 456.612 2.786 0 40 JFAB COc1ccc(N([C@H](C)C(=O)NCCOc2cc(C)ccc2C)S(C)(=O)=O)cc1OC 260892560 ZTOFLQJCDXTAMA-QGZVFWFLSA-N 450.557 2.670 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)COc1ccc(S(=O)(=O)NC(C)C)cc1C 408592180 KKSYXYWXYQQXDS-UHFFFAOYSA-N 480.539 2.503 0 40 JFAB COC(=O)c1ccccc1NC(=O)CN(Cc1ccc(Br)cc1)S(C)(=O)=O 408613822 WBANBIQZQYWOIH-UHFFFAOYSA-N 455.330 2.636 0 40 JFAB Cc1cccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NC[C@@H]4CCCO4)CC3=O)cc2)c1 408615064 LMIGOGYXFMHVNR-AVRDEDQJSA-N 451.523 2.661 0 40 JFAB CCc1ccc(N[C@H]2NC(=O)/C(=C/[C@@H]3C(=O)NC(=S)N(c4ccccc4)C3=O)S2)cc1 408785560 HLHMETISXFDLDJ-CYZVLCJZSA-N 452.561 2.756 0 40 JFAB COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(OC)c(OC)c3)[C@@H]2c2ccccc2)cc1 409059541 QOGDLXNYIHUJNS-HTZJYPRQSA-O 460.510 2.729 0 40 JFAB CCOC(=O)COc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc1OCC 409140355 DTXRZYALZDDWFR-MKMNVTDBSA-N 488.312 2.911 0 40 JFAB CCc1ccccc1NC(=O)CSc1nnc(CNC(=O)Cc2ccc(OC)cc2)n1C 409159310 SMMFDSATCDNRTK-UHFFFAOYSA-N 453.568 2.976 0 40 JFAB O=C(NCCN1CCOCC1)c1ccc2c(c1)CNCCCCCCCN2C(=O)c1cccnc1 643583517 FRIGNIHHPZQWEL-UHFFFAOYSA-N 479.625 2.844 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(OC)c3)c(=O)n2[C@H]1c1cccs1 707215 ICIKXAMSYXNZKH-XGHXRCDJSA-N 456.545 2.574 0 40 JFAB CCOC(=O)Cn1nnnc1CN(Cc1cccs1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 926868 CXFYOHBJJIJRSE-UHFFFAOYSA-N 466.567 2.958 0 40 JFAB COc1ccc(S(=O)(=O)/N=c2\sccn2S(=O)(=O)c2ccc(OC)c(C)c2)cc1C 1431508 IGMHDRSGRCONAI-VXPUYCOJSA-N 468.578 2.710 0 40 JFAB CC(C)[C@H](NS(=O)(=O)c1c(Cl)cccc1Cl)C(=O)OCC(=O)NCC(F)(F)F 3333878 ZIDAWNAOWUENQL-LBPRGKRZSA-N 465.277 2.518 0 40 JFAB CCOc1ccccc1Nc1nnc(SCC(=O)Nc2cc(C(N)=O)cc(C(N)=O)c2)s1 3405590 VNDZSMYWLHLQJN-UHFFFAOYSA-N 472.552 2.609 0 40 JFAB CN(Cc1ccccc1)Cc1cn(C[C@H]2C[C@@H]3CCN2C[C@@H]3C(=O)Nc2cccc(O)c2)nn1 8297724 IYICPKHMXMAQBD-ZWSUVBHBSA-N 460.582 2.965 0 40 JFAB biogenic,in-vitro O=C(O)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)N2CCn3c2nc2ccccc23)CC1 8973946 MIJFWSOHILLKRM-FQEVSTJZSA-N 461.522 2.500 0 40 JFAB CN(Cc1cnn(-c2ccccc2)c1)C(=O)CN1C(=O)N[C@@](C)(c2cc(F)ccc2F)C1=O 8988665 DIECICKHZRNENW-QHCPKHFHSA-N 453.449 2.576 0 40 JFAB CCOC(=O)CCc1c(C)c2cc3c(c(C)c2oc1=O)OCN(CCCN1CCOCC1)C3 9184532 NYODIZKLPKKNSX-UHFFFAOYSA-N 458.555 2.780 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1 9288679 ZZEFRHPJZHDMRK-HNAYVOBHSA-N 477.970 2.789 0 40 JFAB COc1ccc(-n2nnnc2SCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cc1 9507711 KXUVEXYFFRKPNL-UHFFFAOYSA-N 488.595 2.576 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(N4CCOCC4)cc3)CC2)cc1 9616232 OAYKQUQVDIMPFX-UHFFFAOYSA-N 473.595 2.961 0 40 JFAB COc1cc2c(cc1OC)CN(C(=O)N[C@@H](C)C(=O)Nc1cc(OC)c(OC)c(OC)c1)CC2 12895262 SSSSQJRWWNVBPS-AWEZNQCLSA-N 473.526 2.825 0 40 JFAB biogenic CSCC[C@@H](NC(=O)COc1ccccc1)C(=O)OCC(=O)N1c2ccccc2NC(=O)C1(C)C 13147733 KWNJAHHEVXPCFB-LJQANCHMSA-N 499.589 2.610 0 40 JFAB C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)OCC(=O)Nc1ccc(Br)cc1F)C2=O 13150129 RULYBMNLNURICW-WYRIXSBYSA-N 470.295 2.571 0 40 JFAB CCOC(=O)N1CCN(C(=O)CCCN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)CC1 14399513 XNMPWQBAKVHPCC-UHFFFAOYSA-N 466.387 2.840 0 40 JFAB CSCC[C@@H]1N[C@]2(C(=O)Nc3ccc(Br)cc32)[C@@H]2C(=O)N(C(C)(C)C)C(=O)[C@H]12 16025144 QLMIIQZZDXGISD-YYQBIWNASA-N 466.401 2.721 0 40 JFAB CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)N1CCCCC1 20416372 LRBPOLLARMWFLS-UHFFFAOYSA-N 455.581 2.508 0 40 JFAB Cc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)S(C)(=O)=O)cc1C 20483503 RPEAPSRYBXOKCG-UHFFFAOYSA-N 488.591 2.904 0 40 JFAB Cc1occc1-c1nnc(SCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)o1 20976841 WBUDFIYXWNLQFV-UHFFFAOYSA-N 482.971 2.917 0 40 JFAB CCC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)Nc1cccc(-c3nnnn3C)c1)C2=O 22324418 HBIVNUSJPLFGDD-UHFFFAOYSA-N 453.547 2.733 0 40 JFAB COc1ccc(S(=O)(=O)NCCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)cc1OC 32845309 JTNVKMAOMHVXEW-UHFFFAOYSA-N 458.540 2.813 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(OC(C)C)c(NC(=O)C2CCN(C(=O)N(C)C)CC2)c1 32913079 OLXWVHQGYGZEJQ-UHFFFAOYSA-N 468.620 2.836 0 40 JFAB CCc1ccc(S(=O)(=O)c2cnc(N3CCN(c4ccccc4OC)CC3)nc2N)cc1 33302010 LGKLOOHMRCDIHC-UHFFFAOYSA-N 453.568 2.789 0 40 JFAB O=C1Cc2cc(S(=O)(=O)NC[C@H](c3ccc(F)cc3)S(=O)(=O)c3cccs3)ccc2N1 33326619 QSQANGPJQUAJFZ-GOSISDBHSA-N 480.564 2.875 0 40 JFAB CC(=O)Nc1ccc(CN2CCC[C@H]2c2nc(-c3ccnc(NS(C)(=O)=O)c3)no2)cc1 35425588 ZXQHQJIOCGDMPA-SFHVURJKSA-N 456.528 2.799 0 40 JFAB biogenic,in-vitro CC(C)C[C@@H](C(=O)O[C@H](C)C(=O)Nc1ccc2c(c1)OCCO2)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 36253166 NMJJOECAJJFSQG-YSHGAJCASA-N 470.522 2.694 0 40 JFAB Cc1nc2c(C(=O)NCc3ccccn3)nc(-c3ccco3)cc2n1[C@H]1CCS(=O)(=O)C1 41104918 AHPMDGPVICKFMN-INIZCTEOSA-N 451.508 2.684 0 40 JFAB CCOC(=O)c1cccc(NC(=O)Cn2ccn3nc(-c4ccc5c(c4)OCO5)cc3c2=O)c1 46005222 BLLDFMXYCBTHCZ-UHFFFAOYSA-N 460.446 2.707 0 40 JFAB COC(=O)c1ccc(NC(=O)Cn2c(=O)n(-c3ccccc3F)c(=O)c3sccc32)cc1 57490555 RLIGESAGTRXSEB-UHFFFAOYSA-N 453.451 2.778 0 40 JFAB CCOC(=O)C[C@@H](NC(=O)c1cccc(NC(=O)CSc2nncn2C)c1)c1ccccc1OC 62588280 KDBPUCKHKNLKQR-LJQANCHMSA-N 497.577 2.979 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3ccccc3F)CC2)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1 67689580 OQCVVAPALRLBJW-XMMPIXPASA-N 498.555 2.836 0 40 JFAB CC[C@@H](c1nnnn1Cc1ccco1)N(CCN1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O 95546557 HULVQJORACSXAQ-DEOSSOPVSA-N 491.596 2.750 0 40 JFAB CC(=O)NC12C[C@H]3C[C@H](C1)CC(C(=O)O[C@@H](C)C(=O)Nc1c(C)n(C)n(-c4ccccc4)c1=O)(C3)C2 102222191 XVUABYHLXXNGDT-RDVIHLLPSA-N 494.592 2.830 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 222484557 GXXOVKOFLHGJAO-GOSISDBHSA-N 463.575 2.844 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 224021726 RJJUIGITKZGHIM-LJQANCHMSA-N 475.611 2.631 0 40 JFAB Cc1ccccc1CN(C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C)[C@@H](C)C(=O)NCC(C)C 224129091 ZNRJOSOBKBHRGA-NRFANRHFSA-N 488.654 2.797 0 40 JFAB COc1ccccc1OCCNS(=O)(=O)c1ccc(OC)c(C(=O)N2CCC(C)CC2)c1 224164752 JKJASGQVYDIQLK-UHFFFAOYSA-N 462.568 2.933 0 40 JFAB CC[C@H](C(=O)NCc1cccc(CN2CCOCC2)c1)N(c1ccccc1F)S(C)(=O)=O 224746640 ABGRBXKTMVFAJT-OAQYLSRUSA-N 463.575 2.519 0 40 JFAB COc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1ccc(N2CCOCC2)cc1)S(C)(=O)=O 224995552 CAFYNLBJCNRSLE-HNNXBMFYSA-N 467.975 2.978 0 40 JFAB Cc1ccc(CN(C(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)[C@@H](C)C(=O)NC(C)C)cc1 225530808 FCCITMIHZLVIOL-IBGZPJMESA-N 492.617 2.689 0 40 JFAB O=C1CCCN1CCOc1cccc(C(=O)N2CCOC[C@@H](Cc3cccc4[nH]ncc34)C2)c1 257254009 KBFMLVFDDRHDKG-IBGZPJMESA-N 462.550 2.895 0 40 JFAB Cc1ccc(C(=O)N2CCC(COc3ccccc3)(CC(=O)N3CCN(C)CC3)CC2)cn1 257298444 RLPWOKDPRIPNFY-UHFFFAOYSA-N 450.583 2.856 0 40 JFAB COC(=O)c1cc(NS(=O)(=O)c2ccc(C)c(C(=O)N3CCCCC3)c2)cc(C(=O)OC)c1 408623109 OXLDSCBDODLNJG-UHFFFAOYSA-N 474.535 2.995 0 40 JFAB COc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)c2)c(OC)c1 408671088 YMOCVMCMIISFPN-MWWDPVSPSA-N 476.485 2.811 0 40 JFAB COc1cc(/C=C2/NC(=O)NC2=O)cc(I)c1OCc1ccc(C(=O)O)cc1 409041196 JBQJPSMLIZFHPK-VGOFMYFVSA-N 494.241 2.757 0 40 JFAB Cc1cc(C)cc(OC[C@@]2(O)CN(CC3(O)CCN(c4ccccc4C)CC3)CC[C@@H]2O)c1 585287826 SRMDOFGLSBHBMW-BDYUSTAISA-N 454.611 2.820 0 40 JFAB Cc1nc(C)c(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@H](C)NC(=O)C2)s1 643559100 LUINYJIDUDZNBT-ZDUSSCGKSA-N 479.002 2.963 0 40 JFAB O=C1Nc2ccccc2[C@H]1C1CCN(C(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)CC1 1115952291 SSYWOMVHTIZEFG-BXKMTCNYSA-N 461.518 2.785 0 40 JFAB O=C(Nn1c(S)nc2ccc(Br)cc2c1=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1 1889214407 VJQZPHRXPYHBGY-CYBMUJFWSA-N 473.352 2.567 0 40 JFAB CC(C)(C)OC(=O)N1CC[C@@H](O)[C@H]2[C@@H](C1)N(c1ncnc3[nH]cnc13)C[C@H]2c1ccccc1 2037844250 QTUGVTLQDJBKMI-WJFTUGDTSA-N 450.543 2.943 0 40 JFAB COC(=O)c1ccc(CON2C(=O)C(=O)N(OCc3ccc(C(=O)OC)cc3)[C@H]3CCCC[C@@H]32)cc1 1761734 WYHNBLYSOKTSLL-VXKWHMMOSA-N 496.516 2.805 0 40 JFAB COc1ccc(-c2nnn(CC(=O)N(CC(=O)NCCC(C)C)Cc3ccccc3)n2)cc1OC 6133968 TUGRGVANEAMSGH-UHFFFAOYSA-N 480.569 2.548 0 40 JFAB COc1ccc(-c2nnn(CC(=O)N(CC(=O)NCCC(C)C)c3ccccc3F)n2)cc1OC 6134023 WOHOIGGLUOQWBQ-UHFFFAOYSA-N 484.532 2.692 0 40 JFAB COc1cccc(NCc2nnc(SCC(=O)N[C@H]3CCS(=O)(=O)C3)n2C2CCCCC2)c1 8826263 MRAROEDXSJBKQK-KRWDZBQOSA-N 493.655 2.799 0 40 JFAB O=C1CN(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)c2ccccc2N1 8876562 MFFGCTAVWWFSEP-VXKWHMMOSA-N 486.528 2.578 0 40 JFAB biogenic O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)Nc1ccc2c(c1)OCCO2 9120005 YVPHIDUAPVZLGF-NRFANRHFSA-N 486.480 2.847 0 40 JFAB Cc1ccc2nc(CNc3cc(S(=O)(=O)N4CCCCC4)ccc3N3CCOCC3)cc(=O)n2c1 9221234 DMXWHWFHXMVXPK-UHFFFAOYSA-N 497.621 2.626 0 40 JFAB COc1ccc(-c2nnc(SCC(=O)N[C@H]3CCS(=O)(=O)C3)n2-c2ccc(C)cc2)cc1 9285664 CQONXTDLNNGJGQ-KRWDZBQOSA-N 472.592 2.647 0 40 JFAB CCc1nnc(NC(=O)CSc2nnc(CCNC(=O)c3ccc(Cl)cc3)n2C)s1 9328716 XQPNGPWECNKUCH-UHFFFAOYSA-N 465.992 2.586 0 40 JFAB O=C(N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccccc1Cl)C1CCCCC1 9419925 VWAXESOGXQZDTM-IBGZPJMESA-N 470.835 2.585 0 40 JFAB COc1ccc(CNC(=O)Cc2c(C)c3c(OC(C)=O)cc(OC(C)=O)cc3oc2=O)cc1OC 9435522 YVHWTOKLXWHICO-UHFFFAOYSA-N 483.473 2.828 0 40 JFAB COc1ccc(CNC(=O)Cc2c(C)c3c(OC(C)=O)cc(OC(C)=O)cc3oc2=O)cc1 9435671 FIKUQEVBAQFFOT-UHFFFAOYSA-N 453.447 2.820 0 40 JFAB CCOc1cc2c(cc1CNC(=O)CN1C(=O)N[C@]3(CCCc4ccccc43)C1=O)O[C@@H](C)C2 9460144 BTHITVYIUGOPPL-QMTYFTJSSA-N 463.534 2.809 0 40 JFAB CCn1c2ccccc2c2cc(NC(=O)C3=NN([C@@H]4CCS(=O)(=O)C4)C(=O)CC3)ccc21 9491713 BIRTUYNYVZWUOP-MRXNPFEDSA-N 452.536 2.918 0 40 JFAB O=C(Nc1ccnn1Cc1ccncc1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9670675 MWIURVKGGBDZTQ-UHFFFAOYSA-N 497.577 2.527 0 40 JFAB CN1CCc2c(sc(NC(=O)c3cccc(NS(=O)(=O)c4ccccc4)c3)c2C(N)=O)C1 9714753 NJHMHEAZAFJQSK-UHFFFAOYSA-N 470.576 2.888 0 40 JFAB CCOC(=O)C1CCN(C(=O)Cc2csc(NS(=O)(=O)c3ccc(C)cc3)n2)CC1 9828554 LSVIDXOJMVLDSV-UHFFFAOYSA-N 451.570 2.597 0 40 JFAB COc1cc(OC)cc(C(=O)N[C@H](C(=O)NC2CCN(CC(=O)Nc3ccccc3)CC2)C(C)C)c1 11525858 DOTGNRSDFFZACC-VWLOTQADSA-N 496.608 2.678 0 40 JFAB CC(=O)Nc1sc(C)c(C)c1C(=O)OCc1cccc(S(=O)(=O)N2CCOCC2)c1 12689914 YKYWDBFRHBNKBZ-UHFFFAOYSA-N 452.554 2.701 0 40 JFAB CN(CCOc1ccc(Br)cc1)C(=O)CN1C(=O)N[C@]2(CCc3ccccc32)C1=O 12803018 PGHMIEVFZKJZCS-QFIPXVFZSA-N 472.339 2.680 0 40 JFAB CCOc1ccccc1N1C[C@H](C(=O)N(CC)CC(=O)Nc2ccc3c(c2)OCCO3)CC1=O 12876812 COVVUWITXGYSBP-QGZVFWFLSA-N 467.522 2.697 0 40 JFAB O=C(CCCCCNC1=NS(=O)(=O)c2ccccc21)N1CCN(Cc2ccccc2)CC1 12926654 DCWNRFZEUZCRDO-UHFFFAOYSA-N 454.596 2.630 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCN(CC(=O)N2c3ccccc3OC[C@@H]2c2ccccc2)CC1 13163931 RLMCKEXQTDRTOJ-JOCHJYFZSA-N 496.589 2.765 0 40 JFAB CC[C@H](C(=O)NC(C)(C)CC)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(C)cc1 13502929 CDIDAXINQONJDC-HXUWFJFHSA-N 463.600 2.979 0 40 JFAB CN(C[C@H]1COc2ccccc2O1)C(=O)CSc1nc(CN2CCOCC2)nc2ccccc12 14069856 UVEATURHDGCYMP-SFHVURJKSA-N 480.590 2.853 0 40 JFAB Cc1cc(Br)c(NC(=O)CSc2nnc(CCC(N)=O)n2C)c(Br)c1 14141210 ZZKLYSMVUBSTGW-UHFFFAOYSA-N 491.209 2.797 0 40 JFAB O=C(NCCCCCCNC(=O)N[C@H](Cc1ccccc1)C(=O)O)N[C@@H](Cc1ccccc1)C(=O)O 16478771 OSWCBPFKBOEKJV-SZPZYZBQSA-N 498.580 2.537 0 40 JFAB NS(=O)(=O)c1ccc(CCNC(=O)CSc2nnc3c(n2)-c2cccc4cccc-3c24)cc1 18195959 BNVHPRRZZULUPV-UHFFFAOYSA-N 477.571 2.771 0 40 JFAB CCN(CC)CCNC(=O)c1ccc2c(=O)n(Cc3ccc4c(c3)OCO4)c(S)nc2c1 23212063 YIUOKJOKDAPFRO-UHFFFAOYSA-N 454.552 2.534 0 40 JFAB CC(C)(CNC(=O)C1CCN(C(=O)c2ccc(Br)cc2)CC1)N1CCOCC1 24600858 ULFVFLWHBWPHFN-UHFFFAOYSA-N 452.393 2.528 0 40 JFAB Cc1cc(S(=O)(=O)N2CCN(CC(=O)N(C)Cc3ccccc3)CC2)ccc1Br 36386916 FLCDLBNJEYOYQT-UHFFFAOYSA-N 480.428 2.722 0 40 JFAB O=C(CCN1CCN(CC(=O)N2CCCCC2)CC1)Nc1ccccc1C(=O)c1ccccc1 40025023 FIIOYEAKCIKLAL-UHFFFAOYSA-N 462.594 2.876 0 40 JFAB COc1cccc(-n2ccn3c(SCC(=O)c4ccc(OC)c(OC)c4)nnc3c2=O)c1 46047530 MFXUEEJIPVZQRC-UHFFFAOYSA-N 452.492 2.881 0 40 JFAB COc1cc(OC)c(NC(=O)CSc2cc(-n3ccc(C(=O)NC4CC4)n3)ncn2)cc1Cl 67225637 OYABRDKAJTXJHJ-UHFFFAOYSA-N 488.957 2.956 0 40 JFAB Cc1cc(=O)c(C(=O)Nc2cccc([C@]3(C)NC(=O)NC3=O)c2)nn1-c1cccc(C(F)(F)F)c1 69623591 MIBGDPQIIJBBIM-QFIPXVFZSA-N 485.422 2.867 0 40 JFAB CC(=O)N1c2ccc(S(=O)(=O)NC[C@@H](c3cccc(C)c3)N3CCOCC3)cc2C[C@@H]1C 106266971 YIAMHZMGCFQUIR-UUOWRZLLSA-N 457.596 2.644 0 40 JFAB Cc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1OCC(=O)NCCSc1ncn[nH]1 222800443 NVUSLAZVPANQLW-UHFFFAOYSA-N 481.987 2.855 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 222912274 RKBZLZBGQBZADU-MRXNPFEDSA-N 482.002 2.668 0 40 JFAB CCOc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@@H](CC)C(=O)NC)S(C)(=O)=O)cc1 222982974 UBHDUOMFDBBQFO-QFIPXVFZSA-N 475.611 2.713 0 40 JFAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 223103901 VRKXLLFEMVLFBO-QZTJIDSGSA-N 493.601 2.932 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 224152736 BOZUBQMSXLOMHT-QFIPXVFZSA-N 475.611 2.713 0 40 JFAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225156204 NFWCVODNVJIOIN-BHIFYINESA-N 453.583 2.970 0 40 JFAB O=C(NC[C@@H]1COc2ccccc2O1)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 225259808 ODJMXXNLZPTFTI-DVECYGJZSA-N 480.542 2.740 0 40 JFAB COC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@@H]5C[C@H](C=C5C)[C@H]4C3=O)c2)cc1 408669282 VOAWYCMQECXTFO-ZECSIRQKSA-N 488.496 2.970 0 40 JFAB COc1ccc(CCNS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCC3)c2)cc1OC 408693486 XAJSTTCEGBBYCL-UHFFFAOYSA-N 462.568 2.860 0 40 JFAB CN1CCOc2ccccc2CCCCCC2(CCN(C(=O)C[C@@H]3COCCN3)CC2)C1=O 643560794 ISAYJZOLSKHXMJ-JOCHJYFZSA-N 457.615 2.628 0 40 JFAB COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1OC 2457219 YJVXJEFLFBSTDW-UHFFFAOYSA-N 478.552 2.712 0 40 JFAB CCCn1nc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)c2ccccc2c1=O 2662557 RKAZZNAMIYYEND-UHFFFAOYSA-N 468.579 2.570 0 40 JFAB Cc1ccc2c(COC(=O)[C@H](NS(=O)(=O)c3ccc(Cl)cc3)[C@H](C)O)cc(=O)oc2c1 3313501 XFYSJGGPTXEHFG-RNODOKPDSA-N 465.911 2.526 0 40 JFAB CCOC(=O)c1cccc(NC(=O)N[C@H]2CO[C@@H]3[C@H](OC(=O)Nc4ccccc4)CO[C@H]23)c1 4222813 SWAHFOSYYLBZKY-MTQWCTHYSA-N 455.467 2.768 0 40 JFAB biogenic,in-vitro NC(=O)C1CCN(C(=O)Cc2csc(SCC(=O)Nc3ccc(Cl)cc3)n2)CC1 8852648 ILQAPSKAUCSOGS-UHFFFAOYSA-N 452.989 2.794 0 40 JFAB CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc2c(c1)n(C)c(=O)n2C 9263896 BSYZFYINUDUKEU-UHFFFAOYSA-N 466.567 2.819 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 9310023 ZKGQOJKCEWLKIE-WYWXSHKMSA-N 478.526 2.536 0 40 JFAB C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CNC(=O)c3ccc(N4CCCC4=O)cc3)cc2)C1 9385694 NBPSHAVBEFJYHF-SFHVURJKSA-N 498.605 2.603 0 40 JFAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3cc(-c4ccccc4)n[nH]3)n2N)cc1 9452429 WUCOJARFTAYUON-UHFFFAOYSA-N 463.523 2.957 0 40 JFAB C[C@H](OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1)C(=O)N1CCc2ccccc21 9464398 QHFRDNBZPXKPBY-KRWDZBQOSA-N 471.579 2.672 0 40 JFAB COc1ccccc1N1C[C@@H](C(=O)Nc2nnc(SCC(=O)N3CCC(C)CC3)s2)CC1=O 9517926 ABBSZVWIJMCIMG-HNNXBMFYSA-N 489.623 2.889 0 40 JFAB C[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)c1ccc(-n2cncn2)cc1 9586829 VLYBPWWSZUSLDG-SJLPKXTDSA-N 457.531 2.685 0 40 JFAB O=C(/C=C/c1ccc(-n2ccnc2)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 9715163 NDXGZTPBYMKXAN-IZZDOVSWSA-N 462.575 2.907 0 40 JFAB O=C(Cn1nc(-c2ccco2)c2sc(N3CCOCC3)nc2c1=O)OCc1ccccc1 11666312 BOCQUVZXZXJZGN-UHFFFAOYSA-N 452.492 2.693 0 40 JFAB O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)c1ccc2c(c1)OCCCO2 12569199 BBPZCVLECDUTSE-UHFFFAOYSA-N 498.601 2.833 0 40 JFAB O=C(c1ccc(Cn2nnc3ccccc32)cc1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 12599136 HRBAHLXLBFENOD-RUZDIDTESA-N 483.528 2.604 0 40 JFAB CC1(C)CC(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)CC(C)(C)N1 12660650 SNIIPMGBOAMVCB-UHFFFAOYSA-N 493.670 2.762 0 40 JFAB O=C(CN1CCN(C(=O)CN2CCCC[C@H]2c2nc3ccccc3s2)CC1)N1CCCC1 12749223 MKRCSJWTGLTJCC-FQEVSTJZSA-N 455.628 2.590 0 40 JFAB CCOC(=O)/C=c1\s/c(=C\c2cccc(C)c2)c(=O)n1Cc1cc(C(C)=O)ccc1OC 12801493 AETKGHPWOCCGRJ-XJBHRDPKSA-N 451.544 2.650 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NC2CCN(Cc3ccccc3)CC2)cc1 12907342 XBKDCABGCAJCNQ-QHCPKHFHSA-N 457.596 2.629 0 40 JFAB COc1ccc(CC(=O)N2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)c(OC)c1OC 12928333 QNLJJJYYTZPMIB-UHFFFAOYSA-N 476.595 2.911 0 40 JFAB CCOC(=O)N1CCN(C(=O)c2ccc(OC)c(S(=O)(=O)N3CCCc4ccccc43)c2)CC1 13060769 BIMBLJOGXRDJHI-UHFFFAOYSA-N 487.578 2.751 0 40 JFAB CN1CCN(S(=O)(=O)c2cccc(C(=O)NCC3(N4CCCCC4)CCCCC3)c2)CC1 13128783 RMCYSYFKLRPBCT-UHFFFAOYSA-N 462.660 2.541 0 40 JFAB CCOC(=O)N1CCC(NC(=O)CSc2ncnc3c2cnn3-c2ccc(F)cc2)CC1 13296179 DRFAVEGYBFTPAG-UHFFFAOYSA-N 458.519 2.784 0 40 JFAB CCSc1nnc(NC(=O)CSC(=S)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)s1 13573071 WZUSSDCKHORBRL-NEPJUHHUSA-N 467.667 2.888 0 40 JFAB CCN(CC(=O)N1CCN(c2cccc(C)c2C)CC1)S(=O)(=O)c1cc(C)ccc1OC 16678331 RFAAALLZFNIPRP-UHFFFAOYSA-N 459.612 2.980 0 40 JFAB CCOC(=O)C1=C(CSc2nnc([C@H]3COc4ccccc4O3)n2C)NC(=O)N[C@@H]1c1ccco1 18412289 XBOHVFALEJGTOP-IEBWSBKVSA-N 497.533 2.884 0 40 JFAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3NS(C)(=O)=O)cc2)n1 20110437 LQQHZURWZRGJOI-UHFFFAOYSA-N 475.552 2.518 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3ccccc3OC)CC2)NC(=O)N[C@H]1c1cccs1 20559124 YTYXHEHAMGRYAM-NRFANRHFSA-N 456.568 2.750 0 40 JFAB NC(=O)Cc1csc(NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3Cl)c2)n1 21496170 QJOMBSCIOVPSLG-UHFFFAOYSA-N 450.929 2.877 0 40 JFAB Cc1sc2nc(CN3CCN(CC(=O)N[C@@H]4CCCc5ccccc54)CC3)[nH]c(=O)c2c1C 22917068 WSSWCAWYZIRSEA-HXUWFJFHSA-N 465.623 2.913 0 40 JFAB Cn1cnnc1SCC(=O)Nc1cccc(C(=O)N[C@H](c2ccccc2)c2nccn2C)c1 23775988 ITFPLXXWWYZPCL-HXUWFJFHSA-N 461.551 2.799 0 40 JFAB CCOC(=O)C1=C(CN(CCOC)Cc2nnc(-c3cccs3)o2)NC(=O)N[C@H]1c1ccco1 23990010 WVFWXGSSPOMAKN-IBGZPJMESA-N 487.538 2.711 0 40 JFAB C[C@]1(c2cccc(Br)c2)NC(=O)N(CN2CCN(C(=O)c3cccs3)CC2)C1=O 24601353 CXXRNUYUTDRTFB-HXUWFJFHSA-N 477.384 2.693 0 40 JFAB Cn1c(=O)c2cc(C(=O)NCc3ccccc3-c3ccc(CN4CCCC4)cc3)cnc2n(C)c1=O 26406554 OADGSOGIZSKBKX-UHFFFAOYSA-N 483.572 2.825 0 40 JFAB CCOC(=O)c1c(C)[nH]c(C(=O)N(Cc2nc3ccccc3c(=O)[nH]2)C[C@H]2CCCO2)c1C 27284664 GURDMBJHXBQTIU-MRXNPFEDSA-N 452.511 2.866 0 40 JFAB CC(C)N1CCC(NC(=O)COc2ccc(N(C)S(=O)(=O)c3cccs3)cc2)CC1 40009646 SDSRXMQBDCPZSA-UHFFFAOYSA-N 451.614 2.941 0 40 JFAB CC[C@H]1CCCCN1c1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1ccc(OC)cc1OC)CC(=O)N2 40390649 KFLKWJPMQZWBQU-ZFWWWQNUSA-N 455.515 2.621 0 40 JFAB CC(=O)NCCNC(=O)[C@@H]1Cc2cn(Cc3cc(C)on3)c3cccc(c23)[C@H](CC(C)C)N1 49171884 MWMVILUOBXPLRF-VXKWHMMOSA-N 451.571 2.840 0 40 JFAB biogenic,in-vitro CCS(=O)(=O)c1ccc(C(=O)NCCN2CCN(c3nc4c(OC)cccc4s3)CC2)cc1 56952978 URSNREQSSXRBQR-UHFFFAOYSA-N 488.635 2.651 0 40 JFAB C[C@@H](C(=O)Nc1ccc(Br)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1 58159082 JPTFHILXEAGXHZ-HNNXBMFYSA-N 452.374 2.783 0 40 JFAB CCOc1ccc([C@H]2NC(=O)NC(CN3CCN(c4ccc(C(C)=O)cc4)CC3)=C2C(=O)OC)cc1 67689678 RDGUPBWHINTPDC-RUZDIDTESA-N 492.576 2.891 0 40 JFAB COc1ccc(-c2cc(C(=O)NCC(=O)c3ccccc3)nn2[C@@H]2CCS(=O)(=O)C2)cc1 95472866 JPCQVMLHFJWPNZ-GOSISDBHSA-N 453.520 2.531 0 40 JFAB COc1ccc(CC(=O)Oc2ccc(C(=O)COC(=O)[C@H]3[C@H]4C(=O)O[C@@H]5C[C@H]3C[C@H]45)cc2)cc1 138604318 DFYFLLVAFOPRGM-XGSKYMIRSA-N 464.470 2.767 0 40 JFAB CC[C@H](C)NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(CC(=O)N3CCCC3)cc2)cc1 222662618 ADXVSHVKAKHESK-SFHVURJKSA-N 473.595 2.946 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O 223123906 KUGLVVFCRGDQLA-LJQANCHMSA-N 496.029 2.976 0 40 JFAB Cc1ccc(OCCNC(=O)c2ccc(CS(=O)(=O)N3CCOCC3)cc2)cc1Cl 224172580 YSZNRVNSHGRQSV-UHFFFAOYSA-N 452.960 2.619 0 40 JFAB CC(C)(C)CN1CC(=O)N2CC[C@@H](CC(=O)N3CC[C@@H](O)C3)[C@@H](/C=C\COc3ccccc3C1)C2 253404517 RCCUDXFVRXNDHH-RWJYYPQGSA-N 483.653 2.931 0 40 JFAB Cc1ccc(Oc2ncccc2C(=O)N2CC[C@](O)(CN3CCN(c4ccccc4)CC3)C2)cn1 257270180 MTBUWDSUWBNLEH-MHZLTWQESA-N 473.577 2.977 0 40 JFAB CC1(C)NC(=O)N(CCC(=O)N2CCCC[C@H]2C2CCN(C(=O)Cc3ccccc3F)CC2)C1=O 257295550 QYUXOFZTVSHTPU-NRFANRHFSA-N 486.588 2.708 0 40 JFAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCC(C(N)=O)CC3)c(Cl)c2)cc1 408636038 KSCZDBDAPDBGLF-UHFFFAOYSA-N 495.985 2.642 0 40 JFAB COc1cc(OC)cc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3cccc4ccccc34)CC2=O)c1 408651251 CURUBXPIQDEVLI-GOSISDBHSA-N 491.500 2.532 0 40 JFAB CN1CC2(CCCCc3ccccc3OCCCC1=O)CCN(C(=O)Cn1cccnc1=O)CC2 643563836 ZPNUQDJLTABXKI-UHFFFAOYSA-N 480.609 2.896 0 40 JFAB Cn1cc(-c2ccc3c(c2)NC(=O)CN2CCN(C(=O)Nc4ccc(F)c(F)c4)C[C@H]2CO3)cn1 1772594693 STMRLQVQCMKWFP-SFHVURJKSA-N 482.491 2.915 0 40 JFAB COc1ccc(C(=O)[C@H](C)OC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)cc1 8630404 XURUGZFBIQSVJM-BBWFWOEESA-N 461.536 2.921 0 40 JFAB COc1cccc(NC(=O)CSc2nnc(Cc3cc(=O)[nH]c(=O)[nH]3)n2-c2ccc(Cl)cc2)c1 9382084 GRLIIYOOHNGDNS-UHFFFAOYSA-N 498.952 2.628 0 40 JFAB COc1ccc(NC(C)=O)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](C)c1ccccn1 9469826 OMRVQTJDIWNEKF-VGOFRKELSA-N 496.589 2.816 0 40 JFAB CCOC(=O)N1CCN(C(=O)c2ccccc2NC(=O)[C@@H]2CC(=O)N(C3CCCCC3)C2)CC1 9698612 FKICPPPMUVXHIG-GOSISDBHSA-N 470.570 2.721 0 40 JFAB Cc1cc(F)ccc1S(=O)(=O)N1CCCC[C@H]1CCNC(=O)C(=O)Nc1cccc(F)c1 9749801 ZXAIEKBVCBIIIX-IBGZPJMESA-N 465.522 2.961 0 40 JFAB CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CN2C(=O)N[C@]3(C[C@H](C)CC(C)(C)C3)C2=O)c1C 9988524 DCTVFMZEICNMDY-OZAJXLCCSA-N 475.542 2.671 0 40 JFAB COC[C@@H](C)NC(=O)c1cc(-c2ccc(OC)cc2)nc2c1c(C)nn2[C@@H]1CCS(=O)(=O)C1 11696159 OQGFEBLRYCCLQM-RHSMWYFYSA-N 472.567 2.540 0 40 JFAB Cc1oc2c(C)c3oc(=O)c(CC(=O)NCC(=O)N[C@@H](C(=O)O)C(C)C)c(C)c3cc2c1C 11865395 KZIQZVDQQZILKA-HXUWFJFHSA-N 456.495 2.657 0 40 JFAB biogenic CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)c(OC)c3)c(=O)n2[C@H]1c1ccccc1OC 12412438 MAXMLLYGGGZMRM-IMEWXKHHSA-N 480.542 2.521 0 40 JFAB CCOc1ccc(S(=O)(=O)NCCC(=O)N(CC)CC(=O)Nc2c(F)cccc2F)cc1 12972107 ZRMXHFJAJLWTEB-UHFFFAOYSA-N 469.510 2.519 0 40 JFAB CC(C)(C)c1ccc([C@]2(C)NC(=O)N(CN3CCN(S(=O)(=O)c4cccs4)CC3)C2=O)cc1 13061683 SLVWXKWOFNUFLH-QHCPKHFHSA-N 490.651 2.777 0 40 JFAB O=C(CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 13096753 PHBNQSWZFSBNQZ-WOJBJXKFSA-N 461.584 2.755 0 40 JFAB CCN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)N(CC)CC)cc2)cc1)S(C)(=O)=O 13680668 MJPUJXCFAKFBPL-UHFFFAOYSA-N 453.586 2.755 0 40 JFAB CC1CCC2(CC1)NC(=O)N(NC(=O)CSc1nnc([C@H](C)Oc3ccc(F)cc3)o1)C2=O 14137355 JKWUGHJMNQVACE-LAMFTWINSA-N 477.518 2.973 0 40 JFAB NC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)cc1 15498013 XVOZFXAUWDBEDW-UHFFFAOYSA-N 455.458 2.844 0 40 JFAB COc1cc(/C=C/C(=O)N2CCN(S(=O)(=O)c3c(C)noc3C)CC2)ccc1OCC(C)C 15554013 NJCOXIIFGQTSKR-VQHVLOKHSA-N 477.583 2.881 0 40 JFAB Cc1nn2c(=O)cc(COC(=O)c3ccccc3NC(=O)c3ccc4c(c3)OCO4)nc2s1 15771469 PJUXZWOEQMVHFI-UHFFFAOYSA-N 464.459 2.797 0 40 JFAB COc1ccccc1N1CCN(S(=O)(=O)CCNC(=O)c2cccc3ccccc23)CC1 16973499 LCTZYUWUTAEBIF-UHFFFAOYSA-N 453.564 2.730 0 40 JFAB COc1ccc(OC)c([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCN2CCOCC2)c1 20308907 QBXPUDCYBRDWAN-QHCPKHFHSA-N 464.518 2.996 0 40 JFAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)N[C@H]1c1cccc(Cl)c1 20801633 ZXGNTUJHCMVOBF-YADHBBJMSA-N 498.967 2.593 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN([C@H](C)c3nc(N4CCOCC4)c4ccccc4n3)CC2)cc1 22053299 LSMWDMUAPAKZCA-HXUWFJFHSA-N 481.622 2.842 0 40 JFAB CCS(=O)(=O)N1CCc2cc(C(=O)CN3C(=O)N[C@@](C)(c4ccc5c(c4)CCC5)C3=O)ccc21 22094428 FHLVFPMBPPIYCY-VWLOTQADSA-N 481.574 2.537 0 40 JFAB Cc1c(C(=O)NC[C@@H]2CN(CC(C)C)CCO2)sc2nc(Cc3ccccc3)[nH]c(=O)c12 22466950 LLEVGZKFCJRFOX-GOSISDBHSA-N 454.596 2.970 0 40 JFAB O=C(CN1CCN(CC(=O)N2c3ccccc3SC[C@H]2c2ccccc2)CC1)NC1CC1 24975343 YYMYNPFYSXPVKJ-QFIPXVFZSA-N 450.608 2.763 0 40 JFAB C[C@@H](c1cccc(NC(=O)c2ccccc2)c1)N(C)C(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C 25666615 ITVXGNNJQNABAI-INIZCTEOSA-N 471.517 2.718 0 40 JFAB CC1CCC2(CC1)NC(=O)N(CN1CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC1)C2=O 25748511 JETXUYHZBAHEON-UHFFFAOYSA-N 462.616 2.575 0 40 JFAB CC(=O)c1cc2c(cc1NC(=O)CSc1nnc(N3CCOCC3)n1Cc1ccccc1)OCO2 26681403 TZPKMYTYVYOUDA-UHFFFAOYSA-N 495.561 2.825 0 40 JFAB CCNC(=O)[C@H]1CCCN(c2nc3ncn(CC(=O)Nc4ccc(C(C)C)cc4)c(=O)c3s2)C1 33141182 BCROSNMAWLVZTG-KRWDZBQOSA-N 482.610 2.968 0 40 JFAB CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)OC)c(OC)c2)C1=O 35401507 IBZSUYKZYBPASB-CEITULEQSA-N 457.888 2.888 0 40 JFAB CCn1ccc2cc(NC(=O)c3cccc(S(=O)(=O)N4CCN(C(C)=O)CC4)c3)ccc21 58061485 XNPXBYWPJMMIDY-UHFFFAOYSA-N 454.552 2.766 0 40 JFAB O=C(CN1CCN(c2ccccc2F)CC1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 58135739 TUALMPIHZPLDAB-UHFFFAOYSA-N 460.575 2.761 0 40 JFAB COC(=O)c1ccc(NC(=O)COC(=O)COc2ccc(I)cc2)cc1 72331020 VMDFGSBQNYXXKH-UHFFFAOYSA-N 469.231 2.639 0 40 JFAB CCc1ccc(N2C[C@@H](C(=O)NCc3ccccc3OCCN3CCOCC3)CC2=O)cc1 78714261 HAELXGOKJZLUJR-QFIPXVFZSA-N 451.567 2.629 0 40 JFAB COC(=O)[C@]1(CCSC)N[C@H](c2ccc(O)c(OC)c2)[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]21 100421722 NXIQXVHLXVZLII-UPUUWEMXSA-N 484.574 2.824 0 40 JFAB COc1cc(NC(=O)[C@H]2[C@@H]3C(=O)N(CCc4ccccc4)C[C@@]34C=C[C@H]2O4)cc(OC)c1OC 101451134 UCKGLQDSYJPQMF-SMXKYELJSA-N 464.518 2.676 0 40 JFAB COc1ccc2cc(CN(C)C(=O)COC(=O)CN3C(=O)[C@H]4CCCC[C@H]4C3=O)ccc2c1 102896512 FLXQZGPPRDVVNU-OYRHEFFESA-N 452.507 2.525 0 40 JFAB COc1ccc(C(=O)N2CCc3ccc(NC(=O)[C@@H]4CCCN(S(C)(=O)=O)C4)cc32)cc1 222557566 XPCIBGXPKXLOHT-GOSISDBHSA-N 457.552 2.508 0 40 JFAB CC[C@@H](NC(=O)c1ccc(CS(=O)(=O)N2CCN(C)CC2)cc1)c1ccc(OC)c(C)c1 223600797 GRCMUPCMBTWEPR-JOCHJYFZSA-N 459.612 2.962 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 224994179 FDDHRWWLZDMQTL-QGZVFWFLSA-N 479.574 2.544 0 40 JFAB CCCOc1ccccc1CCCNC(=O)CN(C)S(=O)(=O)c1ccc(OC)c(OC)c1 225564100 XGAFAQNPNVKYPT-UHFFFAOYSA-N 464.584 2.862 0 40 JFAB O=C1COCC(=O)N1CCC(=O)N1CCCC[C@H]1c1n[nH]cc1-c1ccc(C(F)(F)F)cc1 257319278 VRRZEHZUPVEOFP-KRWDZBQOSA-N 464.444 2.925 0 40 JFAB CC[C@@H](C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1ccc(OC)cc1)S(C)(=O)=O 260912637 BGGWRFVMCIKZDX-QRWLVFNGSA-N 468.597 2.521 0 40 JFAB CSc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCOCC2)c2ccc(C)cc2)cc1 408616296 FXXRKFRVHGWLLL-UHFFFAOYSA-N 477.652 2.751 0 40 JFAB COc1ccccc1NC(=O)CSc1nc(=Nc2ccccc2)nc(N2CCOCC2)[nH]1 409392622 SGRUQCUHSSEMPO-UHFFFAOYSA-N 452.540 2.613 0 40 JFAB COc1ccc(CN2CCOC[C@@](O)(COc3cccc(F)c3)C2)cc1OCCn1ccnc1 585275197 ZUEKTYCWEPLRNW-RUZDIDTESA-N 471.529 2.752 0 40 JFAB COc1ccc(C(=O)CCC(=O)Nc2cn(C)cc(Br)c2=O)c(OC)c1OC 1631720602 PODQJBUVVZJWEF-UHFFFAOYSA-N 453.289 2.775 0 40 JFAB CCn1cnc2c1c(=O)n(CC(=O)Nc1ccc(Cl)cc1F)c(=O)n2Cc1ccccc1 2654257 KWCVUCAIFJXUIR-UHFFFAOYSA-N 455.877 2.859 0 40 JFAB Cc1c(NC(=O)[C@@H](C)OC(=O)[C@@H](NC(=O)c2ccccc2)C(C)C)c(=O)n(-c2ccccc2)n1C 3296492 UPWZLPYIDAQNNH-NQIIRXRSSA-N 478.549 2.809 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC[C@H](c3nc(O)c4nnn(Cc5ccc(F)cc5)c4n3)C2)cc1 6161905 GHBNIOGEQWTQHC-KRWDZBQOSA-N 482.541 2.991 0 40 JFAB Cn1c(=O)c2c(nc(NCc3ccc4c(c3)OCO4)n2Cc2cccc(C(F)(F)F)c2)n(C)c1=O 8934243 CYFWHCMMTSYKFR-UHFFFAOYSA-N 487.438 2.842 0 40 JFAB Cc1nc(-c2ccc(F)cc2)c(CC(=O)N(C[C@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)s1 9349434 PKWIVILWCJVSOK-QZTJIDSGSA-N 452.573 2.995 0 40 JFAB CSCC[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)Nc1ccccc1C 9491912 IBYQKKRIVWJLTR-NRFANRHFSA-N 491.635 2.506 0 40 JFAB Cc1ccc(NC(=O)COC(=O)/C=C/c2ccc(Br)o2)cc1S(=O)(=O)N(C)C 9562499 LUCCZMYRCSOOJK-VQHVLOKHSA-N 471.329 2.796 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1C 9665686 WNUXZBYJZINGCW-UHFFFAOYSA-N 479.624 2.981 0 40 JFAB CC[C@H](C)N(C(=O)COC(=O)c1ccc(C)c(NC(=O)c2ccco2)c1)[C@@H]1CCS(=O)(=O)C1 9883308 JLHQELDLUMFURN-FUHWJXTLSA-N 476.551 2.811 0 40 JFAB COc1cccc(N(CC(=O)NCc2ccncc2)S(=O)(=O)c2cc(C)ccc2OC)c1 10299970 LVLQNGSXDAJQEG-UHFFFAOYSA-N 455.536 2.919 0 40 JFAB C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)N(C)Cc1ccccc1N1CCCC1 12512425 SQUWTDMBMBGIIZ-HXUWFJFHSA-N 486.638 2.767 0 40 JFAB Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)OCC(=O)Nc3cccc(S(N)(=O)=O)c3)cc12 12539193 UGQRHFRTJHYLBN-UHFFFAOYSA-N 488.522 2.977 0 40 JFAB Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@H]1N2C(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1 12573674 XWCIQMFTPBSYFN-JBRYUMJCSA-N 481.618 2.864 0 40 JFAB O=S(=O)(c1ccc(NC2=NN=C(c3ccc4c(c3)OCCCO4)CS2)cc1)N1CCOCC1 12694732 LJCNQWFWQWXZHQ-UHFFFAOYSA-N 488.591 2.788 0 40 JFAB O=C(N[C@H]1CCSc2c(F)cccc21)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 12799634 YQGRZVUHWSJWMG-KRWDZBQOSA-N 454.520 2.953 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCC(=O)N[C@@H]3CCC[C@@H](C)[C@H]3C)CC2)c1 12878335 RLFVTGKFWMCULP-HMXCVIKNSA-N 463.644 2.857 0 40 JFAB O=S(=O)(c1ccc2ccccc2c1)N1CCN(Cn2nnn(-c3ccccc3)c2=S)CC1 13070806 RSIYQXWPQWSBBO-UHFFFAOYSA-N 466.592 2.915 0 40 JFAB COc1cccc(C[C@H](NC(C)=O)C(=O)NC2CCN(C(=O)c3ccc(Cl)cc3)CC2)c1 13085119 IEEARFQSHNJFPU-QFIPXVFZSA-N 457.958 2.817 0 40 JFAB CCN(CC)[C@@H](CNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C)c1ccccc1 13096146 AQYHNXIJCWSNRM-QHCPKHFHSA-N 459.612 2.829 0 40 JFAB COc1ccc([C@@H]2c3ccc(O)cc3Oc3ncn(CCN4CCOCC4)c(=N)c32)cc1OC 13143860 CKIJNYULGRTUOS-JOCHJYFZSA-N 464.522 2.703 0 40 JFAB COCCNC(=O)[C@@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1 13509262 OODICGDBPIRWLI-HSZRJFAPSA-N 462.485 2.503 0 40 JFAB O=C(OC[C@@]1(O)[C@@H](O)[C@@H](OC(=O)c2ccccc2)C=C[C@H]1OC(=O)c1ccccc1)c1ccccc1 14489553 UEYWXBQABUNMMN-IMBSWCNGSA-N 488.492 2.956 0 40 JFAB biogenic,in-vitro CN(C)C(=O)[C@@H]1CN(C(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)c2ccccc2O1 15201724 GCEYDCSOFRGXRG-QHCPKHFHSA-N 468.513 2.941 0 40 JFAB CN1CCN(C(=O)C2CCN(c3ccc(-c4ccc(Br)s4)nn3)CC2)CC1 15734959 MKHJLOJZAOXDKO-UHFFFAOYSA-N 450.406 2.958 0 40 JFAB COc1ccccc1NC(=O)Cc1noc(CN2CCN(C(=O)Nc3ccccc3)CC2)n1 16698967 WIUHODSRCTUZKW-UHFFFAOYSA-N 450.499 2.609 0 40 JFAB Cc1ccc2c(CN3CCN(S(=O)(=O)c4cccc5nsnc45)CC3)cc(=O)oc2c1C 19077538 ZRLGCNZBCJGOLO-UHFFFAOYSA-N 470.576 2.921 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(NC(=O)CC[C@@H]3Cc4ccccc4NC3=O)CC2)cc1 22326318 PJLFIQQODGRRMH-GOSISDBHSA-N 471.579 2.556 0 40 JFAB CCN1CCC(NC(=O)CN2CCN(CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)CC1 22926372 KNEPHLREYCKJRO-UHFFFAOYSA-N 489.970 2.515 0 40 JFAB COc1ccc(CCN2C[C@H](C(=O)N(C)CC(=O)Nc3ccc(F)c(F)c3F)CC2=O)cc1OC 24736127 LAKFPFFHWACPAJ-OAHLLOKOSA-N 493.482 2.609 0 40 JFAB C[C@H](C(=O)Nc1cccc(NC(=O)CCC(=O)N2CC(=O)Nc3ccccc32)c1)n1cccn1 27082584 XGQIOZNSEHZICQ-MRXNPFEDSA-N 460.494 2.787 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)[C@H]3CCCN(C(=O)c4cccs4)C3)CC2)c1 32755016 IKVCHDQHSGINKT-IBGZPJMESA-N 475.636 2.750 0 40 JFAB COc1ccc2c(c1)c([C@@H](C(=O)O)N1CCN(Cc3ccc4c(c3)OCO4)CC1)cn2CCC(=O)O 36358958 OLKFOBNYBHUOBB-VWLOTQADSA-N 495.532 2.797 0 40 JFAB COc1ccc(CN(C(=O)[C@H]2CC(=O)N(c3ccccc3Cl)C2)[C@H]2CCS(=O)(=O)C2)cc1 39975791 JOTVZCFCHRXXOM-ROUUACIJSA-N 476.982 2.917 0 40 JFAB CCOc1ccccc1NC(=O)Cn1nc2c(N3CCN(c4ccccc4C)CC3)nccn2c1=O 49400105 JMTPNIHAGNPTLY-UHFFFAOYSA-N 487.564 2.563 0 40 JFAB Cc1ccc(-c2noc(-c3cccn4c(=O)n(CC(=O)NCc5ccc(F)cc5)nc34)n2)cc1 57503632 SSIRZYKMYIZEPC-UHFFFAOYSA-N 458.453 2.977 0 40 JFAB CCCCN(CC)C(=O)c1cn(C)nc1S(=O)(=O)N1CCN(c2ccccc2OCC)CC1 67336883 OLQMIFANWUQAAO-UHFFFAOYSA-N 477.631 2.592 0 40 JFAB CC(C)CS(=O)(=O)Nc1ccc([C@H]2OCC(=O)N(Cc3ccc(F)cc3)[C@@H]2CO)cc1 72321432 IMBOVALMVMQARW-IFMALSPDSA-N 450.532 2.684 0 40 JFAB biogenic,in-vitro Cn1c(N2CCN(C(=O)C[C@H](Cn3cnnn3)c3ccc(Cl)cc3)CC2)nc2ccccc21 95479620 CNYWPBKEJABUDM-GOSISDBHSA-N 464.961 2.736 0 40 JFAB COc1ccc([C@@H]2c3c(cc(C)oc3=O)O[C@@H]2C(=O)Nc2ccc3c(c2)OCCO3)cc1O 96336068 HECBTMOQTNGWRJ-IRLDBZIGSA-N 451.431 2.965 0 40 JFAB C[C@H](C(=O)OCC(=O)c1ccc(Br)cc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C1=O 101227062 UJOSZOXREULCJG-DYGGWLIDSA-N 458.308 2.617 0 40 JFAB C[C@H](NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1)C(=O)N(C)Cc1ccccc1 101491509 ZIWDPPPRFAVMOR-JAXLGGSGSA-N 471.623 2.935 0 40 JFAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)O[C@H](C)C(=O)Nc3ccc(C(N)=O)cc3)cc2)C1 103506828 PYZWTSMOEDBCTP-BRWVUGGUSA-N 487.578 2.636 0 40 JFAB CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)[C@@H](C)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 136957247 PSMKLWAWNWTCCN-IXDOHACOSA-N 478.549 2.961 0 40 JFAB biogenic COc1ccc(C(=O)N2CCc3ccc(NC(=O)[C@H]4CCCN(S(C)(=O)=O)C4)cc32)cc1 222557617 XPCIBGXPKXLOHT-SFHVURJKSA-N 457.552 2.508 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 222603443 BUQOBLKEZJNWKZ-AWEZNQCLSA-N 489.491 2.774 0 40 JFAB CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 223474271 LNNYJCKPIJEVFY-FQEVSTJZSA-N 466.003 2.702 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 224661797 OEWFGEQXJWPBNR-KRWDZBQOSA-N 466.003 2.904 0 40 JFAB COc1ccc(-c2noc(CCCC(=O)N3C[C@H]4C[C@H](C3)c3cccc(=O)n3C4)n2)cc1OC 253399244 CSBRSKXTLBIZEI-SJLPKXTDSA-N 464.522 2.884 0 40 JFAB Cc1cccnc1CN1CCO[C@](COc2ccc(Cl)cc2)(CC(=O)N2CCN(C)CC2)C1 257206966 BFRDZTULWWUZKU-RUZDIDTESA-N 473.017 2.858 0 40 JFAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc(NC(C)=O)c3)C2)c1 408584809 VJMHUEOMIDDKLA-MRXNPFEDSA-N 461.540 2.702 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2cccc(Cl)c2C)cc1 408646522 PRRVLNVXEQZUAI-UHFFFAOYSA-N 452.916 2.953 0 40 JFAB CN1CC(=O)N(c2cccc(NC(=O)c3cccc(-c4cnc5nc(O)n(C)c5c4)c3)c2)C1=O 548115694 XAEHKHOOBNJKKM-UHFFFAOYSA-N 456.462 2.992 0 40 JFAB COCc1cccc(C(=O)N2CCO[C@@]3(CCCCc4ccccc4OCCNC3=O)C2)c1 643555767 FCIDTKRQZRJPOM-SANMLTNESA-N 452.551 2.966 0 40 JFAB CC(C)C[C@@H](N)COc1ccc(Cl)cc1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O 2037879518 BBIQAYQILQMKGA-QUCCMNQESA-N 475.973 2.634 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC)c(=O)n2[C@H]1c1ccccc1OC 1212534 BZHDALDWPLCLMO-PZHBDVNGSA-N 464.543 2.816 0 40 JFAB Cc1cc(C(=O)O)ccc1-c1ccc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)o1 2169504 BAKDOVLFSNGKAP-WOJGMQOQSA-N 456.476 2.848 0 40 JFAB Cc1cc(NC(=O)COC(=O)C2CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)no1 3374176 SODAAJHGHFLTEZ-UHFFFAOYSA-N 476.338 2.872 0 40 JFAB Cc1cccc(-c2nnc(SCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)n2-c2ccccc2)c1 3546427 AKNDSWWRPCXWFL-LJQANCHMSA-N 456.593 2.980 0 40 JFAB COc1ccc(-c2nnn(CC(=O)N(CC(=O)NC(C)(C)C)c3ccc(Cl)cc3)n2)cc1OC 6074328 ZWYYJKZFDGFGOD-UHFFFAOYSA-N 486.960 2.959 0 40 JFAB COc1ccccc1CNC(=O)C(=O)NC[C@@H](c1cccs1)S(=O)(=O)c1ccccc1 8601271 JOONKIROGBHYPU-FQEVSTJZSA-N 458.561 2.704 0 40 JFAB O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)N(CCc1ccccc1)Cc1ccccc1 8862023 TZCOBNAQHAGRDZ-UHFFFAOYSA-N 479.602 2.904 0 40 JFAB O=C(O)C[C@@H](C(=O)O)c1ccc(OCCCOc2ccc([C@@H](CC(=O)O)C(=O)O)cc2)cc1 8935149 YPJWABQCTZDBKX-RTBURBONSA-N 460.435 2.820 0 40 JFAB COc1ccc(-c2nnc(SCC(=O)N[C@@H]3CCS(=O)(=O)C3)n2-c2ccc(C)cc2)cc1 9285662 CQONXTDLNNGJGQ-QGZVFWFLSA-N 472.592 2.647 0 40 JFAB COc1ccc(C2=NN3[C@@H](C2)c2ccccc2OC32CCN(S(C)(=O)=O)CC2)c(OC)c1 9345136 KHFXATHRMZHQNT-FQEVSTJZSA-N 457.552 2.999 0 40 JFAB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1 9514266 AHIQASKRPMFSMV-UHFFFAOYSA-N 462.531 2.674 0 40 JFAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CN1C(=O)N[C@]2(CCc3ccccc32)C1=O 9596068 GGKJJPGRLJCGLO-QHCPKHFHSA-N 465.535 2.930 0 40 JFAB CCCCN(C(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1)c1c(N)n(CCC)c(=O)[nH]c1=O 9754493 MTNWQVORNSFZIK-KRWDZBQOSA-N 490.004 2.868 0 40 JFAB COC(=O)C1=C(C(=O)c2ccc(Br)cc2)[C@@H](c2ccc(F)cc2)n2nnnc2N1 10231998 JFGKRFHIECIRAL-MRXNPFEDSA-N 458.247 2.900 0 40 JFAB COc1ccc(OC)c(-c2csc(NC(=O)COC(=O)Cc3n[nH]c(=O)c4ccccc34)n2)c1 10912764 WYOCFIQKIGBGDI-UHFFFAOYSA-N 480.502 2.788 0 40 JFAB NS(=O)(=O)c1ccc(Cl)c(C(=O)O[C@H]2CCCCN(C(=O)c3ccc(F)cc3)C2=O)c1 11209124 QASQUMLWJIJLMO-KRWDZBQOSA-N 468.890 2.505 0 40 JFAB COc1ccc([C@H]2CCCN2CC(=O)N2CCN(CC(=O)Nc3ccc(C)cc3)CC2)c(OC)c1 12601408 FJUYBPALEBWYSD-XMMPIXPASA-N 480.609 2.932 0 40 JFAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)CCNC(=O)c2ccc(Cl)cc2)CC1 12695841 FCMINMMQUAVOCN-UHFFFAOYSA-N 456.974 2.860 0 40 JFAB COCCn1nnnc1[C@@H](c1ccccc1F)N1CCN(c2nc3ccccc3s2)CC1 13504293 ONMCGAPKZVIVDM-HXUWFJFHSA-N 453.547 2.980 0 40 JFAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)CCc1nc(-c2cccs2)no1 14242448 MWBVJRRYVPWQJH-HNNXBMFYSA-N 463.585 2.562 0 40 JFAB C[C@H](C(=O)Nc1ccc(S(N)(=O)=O)cc1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 16565672 QMIDBQYTTIBRMN-GFCCVEGCSA-N 491.923 2.550 0 40 JFAB Cc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2cc(C)ccc2C)c1 17135571 XJPMFHNZUKQGOR-UHFFFAOYSA-N 476.562 2.891 0 40 JFAB CCOc1ccc(/N=c2\scc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2CCO)cc1 20176318 FPCZFZGXZRBIKA-VHXPQNKSSA-N 489.619 2.861 0 40 JFAB COc1ccc(CCS(=O)(=O)NC[C@@H](c2c[nH]c3ccccc23)N2CCN(C)CC2)cc1 20890661 QLEBVIYTBJQJBX-DEOSSOPVSA-N 456.612 2.627 0 40 JFAB COc1ccc(OC)c(-c2csc(NC(=O)COC(=O)CNC(=O)c3ccccc3F)n2)c1 23078052 ZQQAEEUYPYKURI-UHFFFAOYSA-N 473.482 2.878 0 40 JFAB O=C(NC[C@H](c1ccco1)N1CCCC1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 24987981 LDULLRYNAIDUJV-GOSISDBHSA-N 467.975 2.521 0 40 JFAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)Nc1cccc(SC)c1 25140362 HGLPGGSYOYLDLM-UHFFFAOYSA-N 476.551 2.784 0 40 JFAB O=C(NCCc1c[nH]c2ccccc12)c1nnsc1NC(=O)N1CCN(c2ccccn2)CC1 25184197 FFXDMTFFMSYBSW-UHFFFAOYSA-N 476.566 2.741 0 40 JFAB CC(=O)N[C@@H](CC(=O)OCC(=O)NC(=O)Nc1ccc2c(c1)OCCO2)c1ccccc1Cl 32937479 IGFJCPCDHHRRAW-KRWDZBQOSA-N 475.885 2.570 0 40 JFAB COC[C@H](C)NC(=O)c1nc(-c2ccc(OC)cc2)cc2c1nc(C)n2[C@@H]1CCS(=O)(=O)C1 35682995 YVHDUNQTTTUFSK-WMLDXEAASA-N 472.567 2.540 0 40 JFAB Cc1noc(C)c1CN1CCN([C@@H](C(=O)O)c2c[nH]c3ccc(NC(=O)CCC(=O)O)cc23)CC1 36357447 HLYMQAGJAVWLON-HSZRJFAPSA-N 483.525 2.520 0 40 JFAB COC(=O)CC[C@@H](NC(=O)N1CCc2nc[nH]c2[C@@H]1c1ccc(Cl)cc1Cl)C(=O)OC 36584346 DXIDCMJDMJBRAH-QAPCUYQASA-N 469.325 2.868 0 40 JFAB Cc1ccc2c(c1)N(S(C)(=O)=O)C[C@H](C(=O)NCc1ccc(CN3CCCCC3)cc1)O2 38831839 HIQQOIKKXNHVSR-HSZRJFAPSA-N 457.596 2.824 0 40 JFAB CN(C)S(=O)(=O)c1cccc(NC(=S)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)c1 39996371 UOSZEXOLDGIFHE-UHFFFAOYSA-N 490.607 2.713 0 40 JFAB COC(=O)c1ccc2c(cnn2CN2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)c1 40149259 AQCVYJPAAIUORD-UHFFFAOYSA-N 491.470 2.935 0 40 JFAB CN(C)[C@H](CNS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1)c1cn(C)c2ccccc12 77201001 CTGJBSPVGZZFTR-HSZRJFAPSA-N 490.651 2.690 0 40 JFAB Cc1cccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c1 89672929 GVWMCHOPNLQGOW-UHFFFAOYSA-N 453.358 2.669 0 40 JFAB Cc1ccc(Cn2ccs/c2=N/C(=O)COC(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)cc1 103088386 JTCHJFDYRGHTST-UPCARPLXSA-N 463.515 2.562 0 40 JFAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)c1 104707876 BUUOGLJDNUVAFA-UHFFFAOYSA-N 474.535 2.995 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223022281 OZDXIFBJFZMJFD-ZYSHUDEJSA-N 490.398 2.644 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 223029383 VZWHQJIKCRLQJD-FQEVSTJZSA-N 466.003 2.968 0 40 JFAB CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 223261813 CKZKNSCNRCOJAD-SFHVURJKSA-N 493.601 2.934 0 40 JFAB Cc1ccc(-c2noc(CNC(=O)[C@@H](C)N(c3ccc(F)c(F)c3)S(C)(=O)=O)n2)cc1 223358852 RJNDHYGEFSSQMP-CYBMUJFWSA-N 450.467 2.794 0 40 JFAB Cc1cc(O[C@H](C)C(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)ccc1Cl 224492014 XMFFHFXIERMCOR-QGZVFWFLSA-N 482.986 2.632 0 40 JFAB Cc1cccc(N(CCCC(=O)NCc2cccc(CN3CCOCC3)c2)S(C)(=O)=O)c1 224742091 CCSHCZWCSJODKB-UHFFFAOYSA-N 459.612 2.690 0 40 JFAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 225083352 JNYQNJKKRPBLRQ-NRFANRHFSA-N 463.575 2.925 0 40 JFAB CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 225433644 NDWBGYCCWSYVLC-VQTJNVASSA-N 489.638 2.836 0 40 JFAB O=C(c1cccc(OCCN2CCOCC2)c1)N1CCC[C@@H](Cc2ccc3nccn3n2)CC1 257315326 VAVMKHSERMEIOP-OAQYLSRUSA-N 463.582 2.925 0 40 JFAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1 260767712 ONZGULUDODJQLB-KNQAVFIVSA-N 489.594 2.787 0 40 JFAB COc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O 260875599 GRYHUMBYNOQUPH-LJQANCHMSA-N 475.611 2.651 0 40 JFAB COc1ccc(N([C@H](C)C(=O)NCc2ccc(CN3CCCC3)cc2)S(C)(=O)=O)cc1OC 260890864 UFSYWKCLEKKFFA-GOSISDBHSA-N 475.611 2.771 0 40 JFAB COc1ccccc1N1CCN(C(=O)CN(Cc2ccc(Br)cc2)S(C)(=O)=O)CC1 408618143 DAEXOELGRPJTPC-UHFFFAOYSA-N 496.427 2.568 0 40 JFAB Cc1ccc(N(CC(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)S(C)(=O)=O)c(C)c1 408625595 VQLMFXOVLLFOBS-GOSISDBHSA-N 459.568 2.617 0 40 JFAB CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1ccccc1C(=O)OC 409329899 IOAIHWDLJURVQA-UHFFFAOYSA-N 453.524 2.745 0 40 JFAB CNC(=O)Cc1csc(NC(=O)CCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]23)n1 524735196 FLAPZIOMPUDQCS-NRFANRHFSA-N 475.530 2.575 0 40 JFAB Cc1ccc(N2CCC(O)(CN3CCOC[C@@](O)(COc4cc(F)cc(F)c4)C3)CC2)cc1 585281816 BLRXOFZVJZNXGB-RUZDIDTESA-N 462.537 2.747 0 40 JFAB Cc1c(CC(=O)NCC(=O)NCC(=O)O)c(=O)oc2c(C)c3occ(-c4ccccc4)c3cc12 2107427 ZFSPODLBRILYGJ-UHFFFAOYSA-N 462.458 2.683 0 40 JFAB biogenic Cc1c(CC(=O)N[C@@H](CCCNC(N)=O)C(=O)O)c(=O)oc2cc3occ(C(C)(C)C)c3cc12 2113595 JQUBPNHIXRNMHI-KRWDZBQOSA-N 471.510 2.706 0 40 JFAB biogenic C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccc(F)cc4)o3)cc2)C[C@@H](C)O1 2494155 AGMQPGLLSFSOOD-ZIAGYGMSSA-N 460.487 2.926 0 40 JFAB Cc1cc(C(=O)COC(=O)CNC(=O)c2ccco2)c(C)n1C[C@@H]1COc2ccccc2O1 2646252 WOJXCHSKXDXUTM-QGZVFWFLSA-N 452.463 2.694 0 40 JFAB COc1ccc(NC(=O)COc2ccc(C(=O)OCn3nnc4ccccc4c3=O)cc2OC)cc1 2664496 OKLAECHLQYRBTJ-UHFFFAOYSA-N 490.472 2.641 0 40 JFAB COC(=O)c1cc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2N)cc(C(=O)OC)c1 3338534 JSFAPOJMGOZGJU-UHFFFAOYSA-N 475.914 2.616 0 40 JFAB CCOC(=O)c1c(NC(=O)CSc2nnnn2-c2ccc3c(c2)OCO3)sc(C(C)=O)c1C 6599466 XUBANDFVEAPYBI-UHFFFAOYSA-N 489.535 2.871 0 40 JFAB CCN1C[C@H](CN(C)CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)Oc2ccccc21 8724064 JMNCIOVPGCIRBO-FQEVSTJZSA-N 472.611 2.629 0 40 JFAB CCn1cnc2c1c(=O)n(CC(=O)N1CCC(Cc3ccccc3)CC1)c(=O)n2Cc1ccccc1 9128128 GXGQBRIFHZHUJQ-UHFFFAOYSA-N 485.588 2.909 0 40 JFAB Cc1ccc(NC(=O)CCc2nnc(SCC(=O)NC3=NCCS3)n2C)cc1Cl 9263968 MLKZWOOEULPDJT-UHFFFAOYSA-N 452.993 2.659 0 40 JFAB C[C@@H](NC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12)c1ccc(S(N)(=O)=O)cc1 9318446 DITHCQMJRJDVSL-MRXNPFEDSA-N 462.531 2.583 0 40 JFAB COc1ccc(N2C[C@@H](C(=O)Nc3nnc(SCC(=O)Nc4cc(C)on4)s3)CC2=O)cc1 9517954 WFPASZGETQOHRW-LBPRGKRZSA-N 488.551 2.566 0 40 JFAB Cc1ccccc1-n1c(SCC(=O)c2c[nH]c(C(=O)N3CCCC3)c2)nnc1N1CCOCC1 9592493 CVZHHQDPZQZASN-UHFFFAOYSA-N 480.594 2.951 0 40 JFAB CCN1CCN(c2ccccc2NC(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)CC1 9670414 UWIPVUSRFZUGKU-SFHVURJKSA-N 450.539 2.591 0 40 JFAB O=C(NC1CC1)c1cccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c1 9713734 BBARLMIALYRJHO-UHFFFAOYSA-N 463.943 2.505 0 40 JFAB COc1ccc(CNC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2ccc(F)cc2C)cc1 9749753 PAYVSYPOJTXQBD-FQEVSTJZSA-N 491.585 2.509 0 40 JFAB CCN1C[C@@H](CN(C)C(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)Oc2ccccc21 9933249 AYEGPOGOVCJRSE-GOSISDBHSA-N 463.625 2.895 0 40 JFAB CSCC[C@@H](NS(=O)(=O)c1ccccc1)C(=O)O[C@@H](C)C(=O)Nc1ccc(Cl)cn1 9958266 AOMRCLJDMLOZGB-XJKSGUPXSA-N 471.988 2.705 0 40 JFAB CCOC(=O)c1c(NC(=O)COC(=O)Cc2c[nH]c3ccccc23)sc(C(=O)NC)c1C 10633874 SRYMGSULOJRRHL-UHFFFAOYSA-N 457.508 2.799 0 40 JFAB O=C(NC[C@@H](c1cccc(Cl)c1)N1CCCC1)c1cccc(N2C(=O)CCS2(=O)=O)c1 11998651 OWXPTTAGIJSOPW-FQEVSTJZSA-N 461.971 2.973 0 40 JFAB CCCCc1noc(COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCCC2)n1 12607648 LAIQGTFDIVMNRH-UHFFFAOYSA-N 492.598 2.780 0 40 JFAB CC1(C)OC[C@@H]([C@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@@H]2OC(=O)CCCNC(=O)OCc2ccccc2)O1 12655274 WRZCTNADBXUVGP-YNWKUBOOSA-N 479.526 2.633 0 40 JFAB biogenic CC(=O)N[C@@H](Cc1ccccc1)C(=O)NC1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 13565573 WZOQQAYSOBJZQL-NRFANRHFSA-N 497.539 2.722 0 40 JFAB C[C@H](NC(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1)c1ccc(S(C)(=O)=O)cc1 15198572 UJJBOJDOAPIHDN-INIZCTEOSA-N 460.577 2.741 0 40 JFAB CCCn1c(COC(=O)c2ccc(C(=O)OC)cc2)nc2cc(S(=O)(=O)N(C)C)ccc21 15518887 HVRXBCRZXKNGPY-UHFFFAOYSA-N 459.524 2.840 0 40 JFAB CCCCc1ccc(N2C(=O)[C@@H]3[C@H](CC(N)=O)N[C@]4(C(=O)Nc5c4ccc(Cl)c5C)[C@@H]3C2=O)cc1 15957669 FEFACXBMORQQRK-PTNLABRWSA-N 494.979 2.791 0 40 JFAB biogenic CSCC[C@@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)NCc1ccc2c(c1)OCO2 16043558 IZLFHAUVHMZBRD-QGZVFWFLSA-N 478.954 2.780 0 40 JFAB Cn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1 18227293 QDGYMCDEMRYOFZ-UHFFFAOYSA-N 468.461 2.661 0 40 JFAB Cc1ccn([C@H](C(=O)c2ccc(F)cc2)C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(=O)c1 19840721 XKTWGRUKXAKDDG-RUZDIDTESA-N 491.519 2.793 0 40 JFAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCN3CCOCC3)ccc2Cl)c1C 19991836 QNWSLDRNEONDAB-UHFFFAOYSA-N 451.976 2.820 0 40 JFAB COC(=O)c1cc(NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)ccc1Cl 20042390 SYTXNYKLAUXXOD-MRXNPFEDSA-N 459.307 2.946 0 40 JFAB COc1cccc(Cn2nc3n(CC(C)C)c(=O)c4ccc(C(=O)NC(C)C)cc4n3c2=O)c1 23126044 UILAILCGUNJZPV-UHFFFAOYSA-N 463.538 2.662 0 40 JFAB CN(CC(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1)S(=O)(=O)c1ccc(Cl)s1 23873282 FTOKNWSETYFWIX-UHFFFAOYSA-N 482.937 2.785 0 40 JFAB C[C@]1(CSc2ccccc2C(=O)O[C@H](C(=O)N2CCCC2)c2ccccc2)NC(=O)NC1=O 28063812 BNSMEILAZYNSAH-YADARESESA-N 467.547 2.897 0 40 JFAB CCNC(=O)[C@@H]1CCCN(c2nc3ncn(CC(=O)Nc4ccc(Cl)cc4F)c(=O)c3s2)C1 33141287 YERIFJYCWRGFFR-GFCCVEGCSA-N 492.964 2.637 0 40 JFAB COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)N(Cc2ccccc2OC)C[C@@H]2CCCO2)c1 36392118 WMCKREMQODPXQX-IBGZPJMESA-N 477.535 2.638 0 40 JFAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCc2cccnc2)cc1N1CCCC1=O 44885410 XIVRFLIMMGAYKQ-UHFFFAOYSA-N 480.546 2.948 0 40 JFAB CCOc1ccccc1[C@@H]1NC(=O)NC(CN2CCN(c3ccc(F)cc3)CC2)=C1C(=O)OC 57415768 KZQOTWVNGGZEJX-QHCPKHFHSA-N 468.529 2.828 0 40 JFAB CC[C@@H](C)C(=O)N1CSC[C@@H]1C(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCCCC2)c1 58394341 YJRXQRGBYBJROX-NVXWUHKLSA-N 469.629 2.756 0 40 JFAB Cc1ccc([C@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)N(C)C)cc1 62581783 LKAAPSNHUSPIBO-QFIPXVFZSA-N 487.622 2.586 0 40 JFAB O=C(N[C@H](Cc1ccccc1)C(=O)Nc1ccncc1)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 95471258 NQNFBJKQKGWYCW-ZJSXRUAMSA-N 492.601 2.849 0 40 JFAB COC(=O)c1ccc2c(c1)s/c(=N/C(=O)c1ccc(S(=O)(=O)N3CCCCC3)cc1)n2C 100820994 XANOBXGBUGOTRZ-GHVJWSGMSA-N 473.576 2.942 0 40 JFAB O=C(CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)Nc1nc2ccccc2nc1N1CCCC1 105485623 DLODBNPPDBJNCR-RUZDIDTESA-N 456.506 2.562 0 40 JFAB COC(=O)[C@H]1C[C@H](OC(C)=O)[C@@]2(O)[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C 123310468 ISPHXQUMAWDLMY-QTSKPYGHSA-N 464.555 2.586 0 40 JFAB CCOc1ccc(CNC(=O)c2ccc(CS(=O)(=O)N3CCOCC3)cc2)cc1OCC 216400371 ZSVODUCPNVJZMJ-UHFFFAOYSA-N 462.568 2.576 0 40 JFAB COc1cccc(OCCNC(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)c1 224386200 BMUYKYVTOHQPKM-OAQYLSRUSA-N 460.596 2.865 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 224864712 WTJXSGCIGHSNFI-MRXNPFEDSA-N 467.538 2.674 0 40 JFAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCCSc1nc(C)n[nH]1)Cc1ccccc1 226045567 LGLRHOJMBTUTFG-UHFFFAOYSA-N 489.623 2.530 0 40 JFAB CC(C)(NC(=O)Cc1ccc(F)cc1)C(=O)N1CCOC[C@@H](Cc2ccc3nccn3c2)C1 257264763 LVYDVGFZTKTELE-FQEVSTJZSA-N 452.530 2.628 0 40 JFAB CN1CCN(C(=O)C[C@H]2CN(C(=O)COc3ccccc3F)CC[C@@H]2Oc2ccc(F)cc2)CC1 257280064 OJHGQSOHFNNLSK-CVDCTZTESA-N 487.547 2.804 0 40 JFAB CCc1ccccc1N(CC(=O)N(Cc1ccccc1Cl)[C@H](C)C(=O)NC)S(C)(=O)=O 260858318 NNGCJAJQBOKFSB-MRXNPFEDSA-N 466.003 2.832 0 40 JFAB CCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)cc1 408657195 GRTQUUVPEBAGQC-HTUUBCJYSA-N 488.496 2.970 0 40 JFAB Cc1ccc(C)c(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(Br)cc3)C2)c1 408660575 UQYMRUIBRUNZLN-INIZCTEOSA-N 488.338 2.741 0 40 JFAB O=C(c1cc(C2CC2)on1)N1CCO[C@]2(C1)C(=O)N(Cc1cccnc1)C[C@@H]2c1ccccc1 2055785081 AXVZEZVSYOMKGM-RLWLMLJZSA-N 458.518 2.984 0 40 JFAB COc1ccc(C(=O)N2CCC(c3nc4c(nnn4Cc4ccc(C)cc4)c(=O)[nH]3)CC2)cc1 1324669 QZGGLOQFUJKHAE-UHFFFAOYSA-N 458.522 2.900 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Sc2nncn2C)cc1 3193382 ZCAUMKOIQUYZRZ-UHFFFAOYSA-N 455.525 2.669 0 40 JFAB O=C(/C=C/c1ccc2c(c1)OCO2)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 3286486 SOESICCGOHACJD-GORDUTHDSA-N 485.381 2.786 0 40 JFAB Cc1sc2nc(SCC(=O)N[C@@H]3CCS(=O)(=O)C3)n(Cc3ccccc3)c(=O)c2c1C 3362440 AWCQKZWMWFNOLM-MRXNPFEDSA-N 477.633 2.519 0 40 JFAB COc1cc([C@@H]2C(C(N)=O)=C(C)N=C3N=C(SCc4ccccc4)NN32)cc(OC)c1OC 4176685 OWCNEKONLPCDQY-LJQANCHMSA-N 467.551 2.992 0 40 JFAB O=C(NCCCN1CCCC1=O)c1ccccc1NS(=O)(=O)c1ccc(Br)cc1 6146902 BWYZAZRIOIGMEW-UHFFFAOYSA-N 480.384 2.992 0 40 JFAB COc1ccccc1CCNC(=O)C(=O)NC[C@@H](c1ccco1)S(=O)(=O)c1ccc(C)cc1 8601287 RLEJFBORZNRXHL-QFIPXVFZSA-N 470.547 2.587 0 40 JFAB Cc1ccc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)cc1S(=O)(=O)N1CCOCC1 9662097 RVANUYZACBPAFL-UHFFFAOYSA-N 496.589 2.705 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)NCc2ccccc2F)cc1 9745416 WPAVLUJBJRBSBH-LJQANCHMSA-N 461.559 2.500 0 40 JFAB COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)N[C@H](C)c2ccccc2OC)CC1 9766564 MGMNCMWUEALASH-MRXNPFEDSA-N 460.552 2.760 0 40 JFAB Cc1cc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)n(-c2nc(O)c3c(n2)CCC3)n1 9822586 NTMSIBNYQXJBLG-UHFFFAOYSA-N 482.566 2.592 0 40 JFAB O=C(Nc1ccccc1)c1ccccc1OCC(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1 9883122 WGOCXSSMSZIAQE-UHFFFAOYSA-N 497.548 2.990 0 40 JFAB O=C1CCc2cc(S(=O)(=O)N3CCN(C(=O)C45CC6CC(CC(C6)C4)C5)CC3)ccc2N1 10674515 XPCWMKVOABYGGX-UHFFFAOYSA-N 457.596 2.621 0 40 JFAB Cc1oc2cc3oc(=O)c(CC(=O)N[C@H](Cc4ccccc4)C(=O)NCC(=O)O)c(C)c3cc2c1C 11865599 FURXWBXPMFQCPO-OAQYLSRUSA-N 490.512 2.935 0 40 JFAB O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)s1)NCc1ccc(N2CCCC2=O)cc1 12753729 ZOPYBBVJQTUZJM-UHFFFAOYSA-N 461.609 2.908 0 40 JFAB COc1ccc(OC)c2c1CN(C(=O)CCn1cnc3sc4c(c3c1=O)CCCC4)C[C@@H]2O 12974558 QRFYEEFZBXVVHB-INIZCTEOSA-N 469.563 2.820 0 40 JFAB CC[C@H](C)c1ccc(S(=O)(=O)N2CCN(CN3C(=O)N[C@@H](Cc4ccccc4)C3=O)CC2)cc1 13098361 KTLSENWQPCKBAK-CVDCTZTESA-N 484.622 2.627 0 40 JFAB COc1ccc(NC(=O)CSc2nnc3n2CCCCC3)cc1S(=O)(=O)N1CCCCC1 13114640 LQIPCOLFJGAOHJ-UHFFFAOYSA-N 479.628 2.919 0 40 JFAB COCCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NCc1ccco1)c1ccccc1F 13502456 GHDRKJHSCSLJLP-HSZRJFAPSA-N 465.485 2.696 0 40 JFAB COc1ccc(F)cc1S(=O)(=O)N(C)CC(=O)N1CCN(c2cc(Cl)ccc2C)CC1 16347156 OQKRAAYRPDZWFF-UHFFFAOYSA-N 469.966 2.765 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)cc1OCC 17331881 DNRSVQPEPFMUTR-UHFFFAOYSA-N 482.624 2.796 0 40 JFAB COc1cc(Br)cc(-c2nc3c(c(=O)[nH]c(=O)n3Cc3ccccc3)n2C)c1O 18120502 BICIXNVWZLMAKH-UHFFFAOYSA-N 457.284 2.615 0 40 JFAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)COC(=O)c3ccc(F)cc3N)cc2)C1 18750496 JWYUSHNIFLYGNH-GASCZTMLSA-N 463.531 2.870 0 40 JFAB O=C1CCCN1c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1 20458797 IUSOURIFPFYSAF-UHFFFAOYSA-N 472.548 2.810 0 40 JFAB CCOC(=O)N1CCN(c2ncc3c(n2)C[C@@H](c2cc(OC)c(OC)c(OC)c2)CC3=O)CC1 20671321 WQLCYQCEMNLUAF-OAHLLOKOSA-N 470.526 2.694 0 40 JFAB COCCN(Cc1nc2ccccc2c(=O)[nH]1)S(=O)(=O)c1ccc(OC(F)(F)F)cc1 21473713 CSQQHNJJNHTWJH-UHFFFAOYSA-N 457.430 2.659 0 40 JFAB O=C(Cc1ccc2c(c1)OCCO2)NCCc1ccc(S(=O)(=O)NC2CCCCC2)cc1 22227433 URGGITHMEHLRJN-UHFFFAOYSA-N 458.580 2.970 0 40 JFAB COCCn1c(C)cc(O)c([C@@H](c2ccncc2)N2CCN(c3ccccc3F)CC2)c1=O 22697910 PAHOILUXEUSGLI-XMMPIXPASA-N 452.530 2.954 0 40 JFAB O=C(CCn1cnc2ccc(Br)cc2c1=O)OCCCN1C(=O)c2ccccc2C1=O 23515997 YEDNKAAJBNWKJS-UHFFFAOYSA-N 484.306 2.779 0 40 JFAB C[C@@]12CCC(=O)N1[C@H](C(=O)Nc1ccc(Cl)c(S(=O)(=O)N3CCCCC3)c1)CS2 23683970 OXJFABMGSNAUKR-HNAYVOBHSA-N 458.005 2.907 0 40 JFAB C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)C2CCN(C(=O)c3cccs3)CC2)C1=O 23818287 TXSHPXKLYYGMEE-QHCPKHFHSA-N 454.552 2.575 0 40 JFAB CCN(CC)c1ccc(S(=O)(=O)N(CC)CC)cc1NC(=O)Cn1nnc2ccccc21 24092554 UTTSZDFXKLDGKG-UHFFFAOYSA-N 458.588 2.947 0 40 JFAB O=C(COc1ccc(-c2ccccc2)cc1Cl)N1CCN(S(=O)(=O)N2CCCC2)CC1 25050428 MJTHUFGSWKSWIK-UHFFFAOYSA-N 463.987 2.871 0 40 JFAB NS(=O)(=O)c1cccc(CN(CCCc2ccccc2)Cc2cccc(S(N)(=O)=O)c2)c1 32824009 ISQMVUMOQPUYKT-UHFFFAOYSA-N 473.620 2.616 0 40 JFAB O=S(=O)(c1ccc(S(=O)(=O)N2CCCN(Cc3ccccc3)C2)cc1)N1CCCCC1 35311638 VFQIGZNUQBDPLT-UHFFFAOYSA-N 463.625 2.715 0 40 JFAB O=C(CN1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1)N[C@@H](c1ccccc1)c1cccs1 35362728 DNKYFZHELLZUFT-DHLKQENFSA-N 477.586 2.938 0 40 JFAB COc1ccc(NC(=O)CSc2nnc3c(=O)n(-c4cccc(F)c4)ccn23)cc1OC 46046920 VKFVOSVZAQROFL-UHFFFAOYSA-N 455.471 2.767 0 40 JFAB COCCNc1ccc(-c2noc([C@@H]3CCCN3Cc3ccc(S(C)(=O)=O)cc3)n2)cn1 49155086 XVLPQNUUPFSASC-IBGZPJMESA-N 457.556 2.931 0 40 JFAB biogenic,in-vitro CC(=O)[C@@H](C)n1c(CN(Cc2ccccc2)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C 56918681 GNRVUESRGPBTOH-GOSISDBHSA-N 459.550 2.786 0 40 JFAB CCOC(=O)c1ccccc1NC(=O)CN1C(=O)N[C@H](c2cc(C)ccc2C)C2=C1COC2=O 67288702 JFHIQBILJRUZMU-JOCHJYFZSA-N 463.490 2.996 0 40 JFAB CCc1ccc(N2C[C@H](C(=O)NCc3ccccc3OCCN3CCOCC3)CC2=O)cc1 78714254 HAELXGOKJZLUJR-JOCHJYFZSA-N 451.567 2.629 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 223630786 FDWPMMOSXGAHAK-QGZVFWFLSA-N 466.003 2.822 0 40 JFAB CN(c1ccc(OCC(=O)NCc2nc(-c3cccc(Br)c3)no2)cc1)S(C)(=O)=O 224567985 YEBJHIJTWASVGU-UHFFFAOYSA-N 495.355 2.590 0 40 JFAB CCOc1ccccc1N(CCCC(=O)NCCOc1ccc(OC)cc1)S(C)(=O)=O 224699109 MUYTXVWLMMEAOD-UHFFFAOYSA-N 450.557 2.835 0 40 JFAB CN1CCN(S(=O)(=O)c2cc(C(=O)NCc3ccccc3CN3CCCC3)ccc2Cl)CC1 224793186 GJBQBABFWZVARZ-UHFFFAOYSA-N 491.057 2.802 0 40 JFAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 225508448 HWGCGWHLJPOFHH-RXVVDRJESA-N 485.606 2.862 0 40 JFAB Cc1nc(-c2cccc(NC(=O)CN3C[C@@H](O)[C@H](Oc4ccc(CC(=O)O)cc4)C3)c2)cs1 257218777 DEJTUXXFPWLMQH-FGZHOGPDSA-N 467.547 2.808 0 40 JFAB CC1(C)CC2(CCN(CC(=O)Nc3ccc(Br)cc3)CC2)CN1S(C)(=O)=O 257285743 PIPJYRDXGVBGJD-UHFFFAOYSA-N 458.422 2.914 0 40 JFAB COc1ccc(Cl)cc1N([C@H](C)C(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1)S(C)(=O)=O 260937230 PRKGYOJJYBCMMG-UONOGXRCSA-N 489.015 2.784 0 40 JFAB CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 261019266 VVLTUGHQLPBIAH-SFTDATJTSA-N 473.639 2.990 0 40 JFAB CC(=O)N1CCN(Cc2ccc(OCCN3CCCC3)cc2)C[C@@](O)(COc2ccc(C)cc2)C1 585273129 QWYRDKMFDQCPNB-NDEPHWFRSA-N 481.637 2.944 0 40 JFAB Cc1nc(O)c2cc(CN(C)c3ccc(C(=O)N[C](CCC(=O)O)C(=O)O)s3)ccc2n1 1560410093 CGVUUYKQGIDHGT-UHFFFAOYSA-N 457.488 2.553 0 40 JFAB O=C(Cn1nnc(-c2ccccc2F)n1)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1 922372 BYSCSWPACXJSNZ-UHFFFAOYSA-N 458.519 2.729 0 40 JFAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(=O)OC)cc3)c(=O)n2[C@H]1c1ccc(SC)cc1 1467096 PUJIJOWBYWBBQD-FNGUVFISSA-N 494.594 2.917 0 40 JFAB CC(C)NS(=O)(=O)c1ccc(OCCOc2ccc(S(=O)(=O)NC(C)C)cc2)cc1 1664667 YDYJPQPIBGHLIZ-UHFFFAOYSA-N 456.586 2.518 0 40 JFAB 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]21)C(=O)Nc1cccc2ccccc12 2134591 CBXWEHZCCRTGAR-PLNDJYOHSA-N 470.522 2.680 0 40 JFAB biogenic O=C(c1ccco1)N1CCN(C(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc(F)cc2)CC1 3234057 PADYSAWWOKEROS-QFIPXVFZSA-N 497.548 2.519 0 40 JFAB COc1ccccc1NC(=O)COC(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)s1 3251224 YPDBHECWELUKOD-UHFFFAOYSA-N 452.554 2.656 0 40 JFAB COc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 3418384 PSFXGZIJQRBBNL-UHFFFAOYSA-N 480.848 2.828 0 40 JFAB Cc1ccc(C2=NN(C(=O)Cn3cc(S(=O)(=O)N4CCCC4)ccc3=O)[C@@H](c3ccco3)C2)cc1 8896622 FNIJQVFYOMOHRC-JOCHJYFZSA-N 494.573 2.912 0 40 JFAB COc1ccc(C(=O)NC(=S)NCc2ccc(-c3nn4c(C)nnc4s3)cc2)cc1OC 9142232 AZVNDZHWPOYYKG-UHFFFAOYSA-N 468.564 2.983 0 40 JFAB CCN(C(=O)c1cc(S(=O)(=O)N(C)Cc2ccccc2)ccc1Cl)[C@H]1CCS(=O)(=O)C1 9222887 CJGHWQHCYCZCQE-KRWDZBQOSA-N 485.027 2.810 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCN(CC(=O)Nc3cc(Cl)ccc3-n3cncn3)CC2)cc1 9257453 GYXHCJBEWKPEKR-UHFFFAOYSA-N 489.001 2.564 0 40 JFAB O=C(COC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2)NCc1cccs1 9285197 KTZWMCKKAMAZSH-UHFFFAOYSA-N 488.543 2.793 0 40 JFAB CCCn1c(=O)c2ccccc2n2c(SCc3cccc(S(=O)(=O)N4CCOCC4)c3)nnc12 9338491 VIJQNYMLSGCSAX-UHFFFAOYSA-N 499.618 2.767 0 40 JFAB CC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)cc1 9368825 UVJLRTSQPRSLLT-UHFFFAOYSA-N 457.552 2.763 0 40 JFAB COc1cccc(C(=O)Oc2ccc(C(=O)COC(=O)CN3C(=O)[C@H]4[C@H]5CC[C@H](C5)[C@@H]4C3=O)cc2)c1 9425917 VPRJRFJUXAFIPY-OOADCZFESA-N 491.496 2.671 0 40 JFAB Cc1ccc([C@]23CCC(=O)N2[C@H](C(=O)OCCN2C(=O)c4ccccc4C2=O)CS3)cc1 9508749 ZFKJGCJHBRROTM-YADARESESA-N 450.516 2.725 0 40 JFAB COc1ccc(S(=O)(=O)NCCSc2ccc(C)cc2)cc1C(=O)N1CCOCC1 9584561 NZBDCSYDFKKIEW-UHFFFAOYSA-N 450.582 2.547 0 40 JFAB O=C(N[C@@H]1CCN(Cc2ccccc2)C1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9591538 HMUGDDKAKPTUJU-JOCHJYFZSA-N 499.633 2.639 0 40 JFAB COc1ccc(CNC(=O)[C@@H]2CC(=O)N(c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)C2)cc1 9614759 MPWWDKSCCUNLCZ-HXUWFJFHSA-N 485.606 2.785 0 40 JFAB CC(=O)Nc1ccc(NC(=O)CCCCCNS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 9631382 BWNKJLJDPDEZPO-UHFFFAOYSA-N 461.540 2.894 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cc1cccc(C(F)(F)F)c1 9666589 MHTNYUXNYUKACE-UHFFFAOYSA-N 458.458 2.916 0 40 JFAB CCCCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Cl)cc2Cl)CC1 9714445 NYYRNTIWQKZFCQ-UHFFFAOYSA-N 465.385 2.701 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)c2nn(C)c(=O)c3ccccc23)c1 9716992 SBYRPCNCGWENFE-UHFFFAOYSA-N 483.594 2.817 0 40 JFAB CCCC[C@H](CC)CNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1cccc(C)c1 10385728 AVRJYZVTPBOVKB-ROUUACIJSA-N 457.575 2.800 0 40 JFAB CC(=O)c1ccc(N2CCN(C(=O)c3ccc(NC(=O)CSc4nncn4C)cc3)CC2)cc1 11240725 BXNACHXOJLLIKR-UHFFFAOYSA-N 478.578 2.711 0 40 JFAB Cn1c(SCC(=O)NCc2ccc3c(c2)OCO3)ncc(C(=O)Nc2ccc(Cl)cc2)c1=O 12236852 MBMNKAXTDSOUCT-UHFFFAOYSA-N 486.937 2.823 0 40 JFAB Cc1ccccc1-n1cnnc1SCC(=O)NN1C(=O)N[C@@](C)(CCc2ccccc2)C1=O 12554076 IRPFNRDFVLFGKE-QHCPKHFHSA-N 464.551 2.642 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CNc1ccc(OC(F)(F)F)cc1 12634694 PCTQELWWXRQNBG-UHFFFAOYSA-N 473.473 2.965 0 40 JFAB O=C(CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1 12675628 FRPRXJCCVYGXPG-NRFANRHFSA-N 470.411 2.618 0 40 JFAB Cc1ccc(NC(=O)Cn2nnc(-c3ccccc3)n2)cc1S(=O)(=O)N1CCCCCC1 12695256 RLENLXFNRSUEPB-UHFFFAOYSA-N 454.556 2.852 0 40 JFAB CCn1c(=O)c(C(=O)COc2ccc(F)cc2Br)c(N)n(Cc2ccccc2)c1=O 12760246 JWVIDQZMOSYHLR-UHFFFAOYSA-N 476.302 2.824 0 40 JFAB CC[C@@]1(c2ccc(Cl)cc2)NC(=O)N(Cc2cccc(S(=O)(=O)N3CCOCC3)c2)C1=O 12811757 KJJGMPIHNUBXEK-QFIPXVFZSA-N 477.970 2.718 0 40 JFAB COc1ccc(CCNC(=O)[C@@H]2CS[C@H]3c4ccc(OC)c(OC)c4C(=O)N32)cc1OC 12869285 RBJKEYOFNZPJRW-WNSKOXEYSA-N 458.536 2.650 0 40 JFAB biogenic CN(CC(=O)Nc1cccc(F)c1)C(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl 12971925 MUWFBHIHLLJJDI-UHFFFAOYSA-N 453.923 2.974 0 40 JFAB O=C(NCc1ccc(C(=O)N2CCCCC2)cc1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 12975125 JFXHHBICVQTVCE-UHFFFAOYSA-N 484.622 2.670 0 40 JFAB O=C(COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)Nc1ccc2c(c1)OCCO2 13130787 GRMMHSVFXQRLBK-UHFFFAOYSA-N 479.466 2.631 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCCn3ccnc3)C2)cc1Cl 13567129 UIJDXYXBJXKLEM-INIZCTEOSA-N 454.980 2.542 0 40 JFAB COc1ccc(-c2n[nH]c(SCC(=O)N(C3CCCCC3)[C@H]3CCS(=O)(=O)C3)n2)cc1 14016505 DEKPEOVGDULHSN-KRWDZBQOSA-N 464.613 2.921 0 40 JFAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)COC(=O)C3(O)CCCCC3)cc2)C1 14020350 LHPZPEWPSCAGIJ-IAGOWNOFSA-N 452.573 2.530 0 40 JFAB C[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)N(C)Cc3nc4ccccc4c(=O)[nH]3)cc2)C1 14234326 FWIXPTPCLPSHOA-MRXNPFEDSA-N 454.552 2.616 0 40 JFAB O=C(Cn1c(CN2CCCCC2)nc2scc(-c3cccs3)c2c1=O)N1CCNC1=O 14242604 LIZOCYUZKPDYTC-UHFFFAOYSA-N 457.581 2.724 0 40 JFAB COC(=O)c1ccc(C)c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c1 14663374 QKOLWTFYCUXDCT-UHFFFAOYSA-N 452.916 2.708 0 40 JFAB CCOC(=O)[C@H]1C(=O)N(CCOC)c2nc3ccccc3n2[C@@H]1c1ccc(O)c(OCC)c1 20802098 OVXJJMOCNKFMHC-NHCUHLMSSA-N 453.495 2.902 0 40 JFAB COc1ccc(CNC(=O)[C@H](C)Sc2nc3ccccc3c(=O)n2CCCN2CCOCC2)cc1 21548760 FKDSKIPIDPOHJE-IBGZPJMESA-N 496.633 2.924 0 40 JFAB O=C(N[C@@H]1CCCN1S(=O)(=O)c1ccccc1F)N1CCN(Cc2ccccc2F)CC1 22096336 JAJJLLYXILSGFH-NRFANRHFSA-N 464.538 2.603 0 40 JFAB COc1cc(C)c(CN2CCN(C(=O)CN3CCN(CCc4ccccc4)CC3)CC2)cc1OC 22516588 JDPMAPWZKMCRJS-UHFFFAOYSA-N 480.653 2.517 0 40 JFAB COc1cc(OC)cc([C@@H](NC(=O)[C@H]2CC(=O)N(c3ccccc3F)C2)c2nccn2C)c1 29130824 ZABUGCUMXRFYLA-KSFYIVLOSA-N 452.486 2.835 0 40 JFAB NS(=O)(=O)c1ccc(CNC(=O)CN2CCCC[C@H]2C(=O)Nc2ccc(Cl)c(Cl)c2)cc1 31788819 APWVRTVGXJTUHQ-IBGZPJMESA-N 499.420 2.750 0 40 JFAB COc1ccc(-c2nc(Cn3nnc(C(=O)Nc4ccc5c(c4)OCCO5)c3N)c(C)o2)c(OC)c1 33169957 QWXGXFDPVALDSF-UHFFFAOYSA-N 492.492 2.913 0 40 JFAB C[C@@H](Sc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1)C(=O)N[C@@H]1CCCc2ccccc21 37183517 OGIANUOYFQGXRZ-DYESRHJHSA-N 474.652 2.692 0 40 JFAB Nc1nc(Br)c([C@@H]2CCNC(=O)c3[nH]c(Br)c(Br)c32)[nH]1 39166403 NEISLVFGGLIVRA-GSVOUGTGSA-N 467.947 2.873 0 40 JFAB in-vitro COc1ccc(NC(=O)[C@@H](CCSC)NC(=O)CCNC(=O)c2ccc(OC)c(OC)c2)cc1 46086831 QBGWUOLJASHZAJ-LJQANCHMSA-N 489.594 2.709 0 40 JFAB COC(=O)C1=C(CN2CCN(c3cc(C)ccc3C)CC2)NC(=O)N[C@@H]1c1ccc(OC)cc1 57414838 KJTGRRPEMUHWTD-XMMPIXPASA-N 464.566 2.915 0 40 JFAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3C[C@H]3CCCO3)cc2c1 57606957 ZMEQWQCQFLEBPH-OAQYLSRUSA-N 488.548 2.933 0 40 JFAB CC(C)[C@@H](NC(=O)CN1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O)c1ccc2c(c1)OCCO2 62580854 IVVRIMIZTOGNBL-GBXCKJPGSA-N 476.533 2.916 0 40 JFAB COc1ccccc1-n1c(=O)c2sccc2n(CC(=O)N2CCN(c3ccccc3F)CC2)c1=O 67217969 LJSWORAEGKPLBB-UHFFFAOYSA-N 494.548 2.710 0 40 JFAB O=C(Nc1ccc([C@H]2OCC(=O)N(Cc3cccnc3)[C@@H]2CO)cc1)c1ccnc(Cl)c1 72321256 NREPHMPLDLIATB-DENIHFKCSA-N 452.898 2.843 0 40 JFAB biogenic,in-vitro COc1ccc(CN2CCN(Cn3nc(-c4ccccc4)ccc3=O)CC2)c(OC)c1OC 72405633 XEGDSRKBFPVIGV-UHFFFAOYSA-N 450.539 2.711 0 40 JFAB Cc1cc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(CN([C@H](C(=O)NC5CCCC5)c5ccc(F)cc5)C(=O)[C@H]24)O3)no1 100436358 YGGQLDKANGSLLH-CKLJCNGCSA-N 494.523 2.643 0 40 JFAB CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@H](C(=O)O)C(C)C)CC1 100774154 TYRDUZJIWSFRSM-MHORFTMASA-N 487.663 2.781 0 40 JFAB CCN1C(=O)[C@@]2(c3ccccc31)[C@H]1C(=O)N(c3sc(C)c(C)c3C(=O)OC)C(=O)[C@@H]1[C@H]1CCCN12 103519473 ZAXCYTAEYWYOIT-REMZYBCOSA-N 493.585 2.997 0 40 JFAB CN1CCN(c2ccc(NC(=O)CCCN(c3ccc(F)c(F)c3)S(C)(=O)=O)cc2)CC1 113965350 JIXNSEJICRZVCI-UHFFFAOYSA-N 466.554 2.902 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCCOc1cccc2ccccc12 223536259 LIZYTMSRGKQDTJ-UHFFFAOYSA-N 470.547 2.678 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1 223891858 ZGOOBRVKFQBBMK-KRWDZBQOSA-N 494.635 2.693 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 224567099 RRLNGFOXNYLQEA-QFIPXVFZSA-N 475.611 2.713 0 40 JFAB C[C@@H]1CCCCN1c1cc(N2CCCCCC2)nc(NC(=S)NCCN2CCOCC2)n1 225904510 GZODXBYYUBYODZ-LJQANCHMSA-N 461.680 2.854 0 40 JFAB CCOC(=O)[C@@H]1C(=O)Oc2c(Br)cc(Br)cc2[C@@H]1[C@H]1CCOC1=O 257173113 CTWJFOGJKHYWJM-JFUSQASVSA-N 462.090 2.957 0 40 JFAB CN1CCN(C(=O)C[C@H]2CN(C(=O)CCCc3cn[nH]c3)CC[C@@H]2Oc2ccc(Cl)cc2)CC1 257234089 GSAHEXOPRMSPEO-REWPJTCUSA-N 488.032 2.846 0 40 JFAB CC(=O)c1cccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(Cl)c(Cl)c3)C2)c1 408653590 ITBWMBYIWNQNDI-OAHLLOKOSA-N 492.315 2.871 0 40 JFAB COc1ccc(S(=O)(=O)N(CC(=O)NCCCOC(C)C)C2CCCCC2)cc1OC 409390145 SOQWDIVWHWQSDY-UHFFFAOYSA-N 456.605 2.959 0 40 JFAB Cc1noc(CCNC(=O)C[C@@H](c2cc3c(cc2O)OCO3)c2coc3ccccc3c2=O)n1 524730487 KYWWEPQAPSVBAQ-HNNXBMFYSA-N 463.446 2.800 0 40 JFAB biogenic Cc1nccn1[C@H]1C[C@H]2CN(Cc3ccc(S(C)(=O)=O)cc3)C[C@H]2C[C@@H]1Oc1cnccn1 2332242571 ZKJHNHGSCUEBLS-MQFRRQCYSA-N 467.595 2.916 0 40 JFAB COc1cccc(C(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(F)cc2)c1 798908 RFRKAFAIUJXFDW-UHFFFAOYSA-N 468.510 2.605 0 40 JFAB CCOc1ccc(NC(=O)CSc2nnc(-c3cc(OC)c(OC)c(OC)c3)n2N)cc1 2447921 UGQARKUTNIEQNY-UHFFFAOYSA-N 459.528 2.814 0 40 JFAB COc1cc(NC(=O)[C@H]2[C@@H]3C(=O)N(c4ccc(NC(C)=O)cc4)C[C@]34C=C[C@H]2O4)cc(OC)c1OC 8764502 JGTYYGOXBQQZLB-IUVOSCESSA-N 493.516 2.596 0 40 JFAB COc1cc(OC)cc(C(=O)Nc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3s2)c1 8790488 SBELYCJNUZSPNW-UHFFFAOYSA-N 463.537 2.587 0 40 JFAB CCN(Cc1ccc2c(c1)OCCO2)S(=O)(=O)c1sc(C(=O)OC)c(C)c1C(=O)OC 8861777 WOHUZEZNSYNXIE-UHFFFAOYSA-N 469.537 2.612 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)[C@H](Cc3ccccc3)NC(=O)c3ccco3)CC2)c1 8862181 DZBJQINAEMOBPL-QFIPXVFZSA-N 495.601 2.771 0 40 JFAB C[C@@H](O)[C@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC(=O)c1c[nH]c2ccccc12 9083487 PXBASUICRQSWQG-WYRIXSBYSA-N 485.345 2.929 0 40 JFAB Cc1ccccc1Cn1c(N2CCN(CCCc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C 9290815 CJDXAVZRFYGSIZ-UHFFFAOYSA-N 472.593 2.535 0 40 JFAB COc1ccc(OC)c(S(=O)(=O)Nc2cccc(-c3ccc(N4CCOCC4)nn3)c2)c1 9529574 WPCSDOUVAGHVKB-UHFFFAOYSA-N 456.524 2.798 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)Nc2ccc(-c3cn4ccsc4n3)cc2)c1 9712787 XNDYTTKCKOTQGA-UHFFFAOYSA-N 485.591 2.894 0 40 JFAB CCOc1ccc(-c2nnc3n(Cc4cccc(Cl)c4)c4c(=O)n(C)c(=O)n(C)c4n23)cc1 10970088 WBZMTKXQLBWZPX-UHFFFAOYSA-N 464.913 2.849 0 40 JFAB CCOc1ccc2nc(SCC(=O)N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)[nH]c2c1 12535420 HGGQCMGURVSUQH-OAQYLSRUSA-N 482.562 2.565 0 40 JFAB CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)N2CCC[C@H]2C(=O)O)CC1 12882403 YEPOGTXYAXRJEE-BTRQGYIVSA-N 467.607 2.924 0 40 JFAB biogenic COCC(=O)N1CCC[C@H](c2nc(-c3ccc(S(=O)(=O)NCc4ccccc4)cc3)no2)C1 13083956 BNNNTVAQJDBEAH-IBGZPJMESA-N 470.551 2.568 0 40 JFAB CCOc1ccccc1NC(=O)CCNC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1 13609754 ZSGMRQUSTWNVKV-UHFFFAOYSA-N 459.568 2.631 0 40 JFAB C[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)c1ccc(S(C)(=O)=O)cc1 15198690 OFGVHCZRTLJQGO-NVXWUHKLSA-N 468.572 2.507 0 40 JFAB COc1ccc(CN(C(=O)c2cc(=O)c3cc(C)ccc3o2)[C@H]2CCS(=O)(=O)C2)cc1OC 15831148 CRVKPAFPZYEGJX-KRWDZBQOSA-N 471.531 2.948 0 40 JFAB COc1cccc(-c2cc(C(F)(F)F)n3ncc(C(=O)NCCCN4CCOCC4)c3n2)c1 19860509 VQSAOOHAMXEEQI-UHFFFAOYSA-N 463.460 2.876 0 40 JFAB Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)cc1C 21467522 IPWLKUHZSBRODS-UHFFFAOYSA-N 474.535 2.805 0 40 JFAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCCN3CCN(C)CC3)ccc2Cl)c1 22934817 BOVICCGTLKBGAG-UHFFFAOYSA-N 465.019 2.817 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(C)Cc3ccc(F)cc3F)CC2)cc1C 22964841 ORDIXOMYVHMNEX-UHFFFAOYSA-N 451.539 2.547 0 40 JFAB CN(C)S(=O)(=O)c1ccccc1CNC(=O)N1CCN(Cc2c(F)cccc2Cl)CC1 24496981 JCTMTGJXXKCWAH-UHFFFAOYSA-N 468.982 2.757 0 40 JFAB Cc1cccc(-c2nn3c(=O)cc(N4CCN(S(=O)(=O)c5cccs5)CC4)nc3s2)c1 32996240 LTUIEWHQVKNDBS-UHFFFAOYSA-N 473.605 2.699 0 40 JFAB Cc1noc(C)c1COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc1 36447708 DXJMPJXIECSEAN-UHFFFAOYSA-N 498.605 2.988 0 40 JFAB CCCNC(=O)CNC(=O)c1ccc(OCC(=O)Nc2cccc(C(F)(F)F)c2)c(OC)c1 39975758 RLNSVMDFGUOWGI-UHFFFAOYSA-N 467.444 2.988 0 40 JFAB COc1ccc(-c2cc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)n[nH]2)c(OC)c1 57477141 CCLQVVACZUGKPF-UHFFFAOYSA-N 450.495 2.781 0 40 JFAB CC(=O)CCc1ccc(OC[C@H](O)Cn2c(C[C@H]3CCS(=O)(=O)C3)nc3ccccc32)cc1 58614387 NIOUILQAVDCFQO-NHCUHLMSSA-N 470.591 2.975 0 40 JFAB NC(=O)c1cccc(Oc2ccc(NS(=O)(=O)c3cc4c(cc3F)NC(=O)CC4)cn2)c1 65565123 AMRDWOCIXXPKTI-UHFFFAOYSA-N 456.455 2.797 0 40 JFAB C[C@@]12CC(=O)[C@@](C)(C1)[C@H]1C(=O)N(c3ccc(N4C(=O)[C@@H]5[C@@H](C4=O)[C@@]4(C)CC(=O)[C@@]5(C)C4)cc3)C(=O)[C@@H]12 100115212 NBVDVLCIMKDBOT-GSCSZTGPSA-N 488.540 2.676 0 40 JFAB COc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)NCC(=O)N(C)Cc3ccccc3)CC2)cc1 101487984 DEULZZUMSBEORK-TYKWCNGQSA-N 487.622 2.555 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 222626218 FORKGCZTYIUNJD-SFHVURJKSA-N 463.575 2.844 0 40 JFAB Cc1cc(S(=O)(=O)NC2CCCCC2)ccc1OCC(=O)Nc1ccc(CC(N)=O)cc1 222767330 AHMRVIRZFQIAAG-UHFFFAOYSA-N 459.568 2.651 0 40 JFAB CC(C)C(=O)Nc1nnc(S(=O)(=O)NCc2nc(-c3ccc(C(C)(C)C)cc3)no2)s1 222835671 RYGRUHGEZRFZGX-UHFFFAOYSA-N 464.573 2.959 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 224567766 NPKMTGPAIOBDHZ-JOCHJYFZSA-N 489.638 2.967 0 40 JFAB S=C(NCCN1CCOCC1)Nc1nc(N2CCCCCC2)cc(N2CCCCCC2)n1 225904993 LONIORQROMZRIK-UHFFFAOYSA-N 461.680 2.856 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)NS(=O)(=O)c1ccccc1Br 257232281 GKDSFBFSSYFKCL-UHFFFAOYSA-N 487.397 2.661 0 40 JFAB COc1cccc([C@H]2CN(Cc3ccccc3)[C@@H]3CCN(C(=O)CN4CCN(C)CC4)C[C@H]23)c1 257270638 MVAROTUGPGCQLB-ZONZVBGPSA-N 462.638 2.759 0 40 JFAB CCc1ccc(N(CCCC(=O)N(Cc2cccc(OC)c2)[C@H](C)C(=O)NC)S(C)(=O)=O)cc1 260863253 YKYQMWUUMADIJN-LJQANCHMSA-N 489.638 2.967 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 408695755 YGYJNNHSCJRRAA-UHFFFAOYSA-N 464.540 2.984 0 40 JFAB CC(=O)N1c2ccc(S(=O)(=O)N3CCN(C(=O)c4ccc(C)c(F)c4)CC3)cc2C[C@@H]1C 615282464 NGIOGJSRKNNRLH-INIZCTEOSA-N 459.543 2.578 0 40 JFAB C[C@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)c2cc(C(C)(C)C)n[nH]2)CC(=O)N1 643559409 VGNZXKFMXVXTPJ-HNNXBMFYSA-N 490.004 2.910 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCCC4)o3)c(=O)n2[C@H]1c1ccccc1 641835 VYRYKFYAMLHQBU-ZHFOUCBBSA-N 463.559 2.992 0 40 JFAB Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1cccc(I)c1)[C@H]1C(=O)c3ccccc3C1=N2 647672 RGFLBCMHHGZZCV-JKSUJKDBSA-N 497.292 2.767 0 40 JFAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)CSc2nnc(-c3ccccc3F)n2C)c1 2627229 DBTOYDULQDORLW-UHFFFAOYSA-N 458.471 2.925 0 40 JFAB C[C@H](OC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)C(=O)N1CCc2ccccc2C1 2658063 GMXFXVDZQGHCES-KRWDZBQOSA-N 468.531 2.888 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(O)c(NS(=O)(=O)c2cccc(Br)c2)c1 8724072 QSDURACOMHWTLW-UHFFFAOYSA-N 463.375 2.986 0 40 JFAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)CSc1ncnc2sccc12 8745347 PCGJKJBKMLSMNU-CQSZACIVSA-N 465.626 2.615 0 40 JFAB COc1ccc(CCn2c(=O)[nH]c(O)c([C@@H]3c4[nH]c5ccccc5c4CCN3C)c2=O)cc1OC 8789934 SKGUHZWOMLFPQG-HSZRJFAPSA-N 476.533 2.561 0 40 JFAB biogenic Cc1sc2nc([C@@H](C)OC(=O)CCNS(=O)(=O)c3ccccc3F)[nH]c(=O)c2c1C 8825767 XZIHKFKQEDCRRJ-LLVKDONJSA-N 453.517 2.713 0 40 JFAB CCOC(=O)c1c(NC(=O)NS(=O)(=O)c2ccc(C)cc2)sc(C(=O)N(C)C)c1C 8965482 GQHNKBLVMXLIHO-UHFFFAOYSA-N 453.542 2.754 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc4c(c3)OCO4)c(=O)n2[C@@H]1c1ccc(F)cc1 9085833 PMIYVKOMQJAASG-ZNQKWNQWSA-N 466.490 2.666 0 40 JFAB CCN1CCN(c2ccc(Cl)cc2NC(=O)CN(C)S(=O)(=O)c2ccc(F)cc2)CC1 9245071 OREMRQHSHBLWII-UHFFFAOYSA-N 468.982 2.880 0 40 JFAB O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9315376 RDYUJRNTPMXGCC-UHFFFAOYSA-N 491.635 2.827 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)OC)CCN(C(C)=O)C3)cc1 9391471 IVZMGGFZVFCFGM-UHFFFAOYSA-N 493.607 2.722 0 40 JFAB CCn1c(SCC(=O)OCC(=O)NC(=O)Nc2ccc(OC)cc2)nnc1-c1ccco1 9398644 ROJFAGGRUIMMAN-UHFFFAOYSA-N 459.484 2.550 0 40 JFAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)CCNC(C)=O)ccc2N2CCCCC2)cc1 9715495 GGRWGRZUFQJGTG-UHFFFAOYSA-N 474.583 2.951 0 40 JFAB NC(=O)[C@H]1CCCCN1C(=O)CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1 9781234 RFIHYMBGQBZYFD-QGZVFWFLSA-N 465.535 2.622 0 40 JFAB Cc1ccccc1-n1nnnc1SCC(=O)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 9834336 SIZFTRYHDBRFFD-UHFFFAOYSA-N 499.556 2.590 0 40 JFAB COc1ccc(NC(=O)c2ccccc2NC(=O)CSc2nnnn2C[C@@H]2CCCO2)cc1 9884170 MSVGTJDBDIVVSO-KRWDZBQOSA-N 468.539 2.844 0 40 JFAB CCOCCCn1c(C)cn2c3c(=O)n(Cc4ccc(Br)cc4)c(=O)n(C)c3nc12 10271952 CQDSHUJQLZZMBH-UHFFFAOYSA-N 474.359 2.695 0 40 JFAB Cc1cc(NC(=O)[C@@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)ccc1N1CCCC1=O 11747229 LIASENZILBMBRH-IBGZPJMESA-N 452.536 2.674 0 40 JFAB Cc1nn(C)c(C)c1C(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1 12774512 PRKGVOQPAHLHLN-UHFFFAOYSA-N 475.796 2.600 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCC3(N4CCOCC4)CCCCC3)CC2)cc1 12824568 LOOWLULHVSJVMM-UHFFFAOYSA-N 463.644 2.547 0 40 JFAB Cc1nnc(SCC(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)n1C1CCCCC1 12854267 BWNUICQVZLHODM-OAQYLSRUSA-N 485.610 2.695 0 40 JFAB Cc1nc(-c2ccccn2)sc1C(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 12936775 VGZXLSJDSMRMPN-LJQANCHMSA-N 450.520 2.638 0 40 JFAB CCN(CC(=O)Nc1c(F)cccc1F)C(=O)C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1 12971698 ANJIWQJOIHQOHN-UHFFFAOYSA-N 495.548 2.861 0 40 JFAB COc1ccc(Br)cc1CN(C)C(=O)c1ccc(CN2C(=O)C(=O)N(C)C2=O)cc1 12982136 FFHVTCNZGBQNSA-UHFFFAOYSA-N 474.311 2.651 0 40 JFAB C[C@@H](Sc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1)C(=O)NCc1cccs1 13128151 GXLIZHPAQJMRMZ-CQSZACIVSA-N 494.620 2.616 0 40 JFAB COc1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1S(=O)(=O)Nc1ccc(Cl)cc1 13691302 CEZATEBIRLPZOI-UHFFFAOYSA-N 458.945 2.852 0 40 JFAB COc1ccc(NS(=O)(=O)c2cccc(NC(=O)CCN3C(=O)[C@H]4CC=CC[C@@H]4C3=O)c2)cc1 14077695 IPMCDUFOKBEURC-SFTDATJTSA-N 483.546 2.776 0 40 JFAB Cc1cc(NC(=O)[C@H](C)SCC(=O)OCC(=O)N2c3ccccc3NC(=O)C23CCCC3)no1 14184853 WJYPQYBNUAGKMG-HNNXBMFYSA-N 486.550 2.885 0 40 JFAB CC(C)Cn1nnc(NC(=S)NC(=O)c2cc(I)ccc2Cl)n1 14269145 CDPPSMXDMYDYHU-UHFFFAOYSA-N 464.720 2.714 0 40 JFAB Cc1ccc(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c(C)c1 15181952 NBPSWOTZQAAWDW-UHFFFAOYSA-N 450.944 2.647 0 40 JFAB CCCS(=O)(=O)N1CCCc2ccc(NS(=O)(=O)c3ccc(OC)cc3OC)cc21 15781413 WFVLGCDJEAMREQ-UHFFFAOYSA-N 454.570 2.997 0 40 JFAB CCOC(=O)C1=C(COC(=O)C(O)(c2ccccc2)c2ccccc2)NC(=O)N[C@@H]1c1ccco1 18359199 NZOWADNKQBZDFI-JOCHJYFZSA-N 476.485 2.930 0 40 JFAB COC(=O)[C@H]1NC(c2ccccc2)(c2ccccc2)[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]12 19893216 QLGNKQPVFSIVOY-ZLNRFVROSA-N 456.498 2.889 0 40 JFAB NS(=O)(=O)c1ccc2c(c1)CCN2CC(=O)N1CCc2sccc2[C@H]1c1cccs1 22065373 UAVVQIRTNXBBNX-NRFANRHFSA-N 459.618 2.994 0 40 JFAB O=C(NCc1ccccc1CN1CCOCC1)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 23872920 ZRFLCPHOKMHXNG-JOCHJYFZSA-N 478.014 2.642 0 40 JFAB O=C(CCCN1C(=O)NC2(CCCC2)C1=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1 24030250 RUHLHIKZTWHXNC-UHFFFAOYSA-N 467.492 2.784 0 40 JFAB O=C(CN(Cc1ccccc1)C1CC1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 25218622 FRLDUUYIRWMHIW-UHFFFAOYSA-N 454.017 2.899 0 40 JFAB CCOc1ccc(NC(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCCCC4)ccc32)cc1 27915141 ZGPOTURNQQEXFA-UHFFFAOYSA-N 459.524 2.807 0 40 JFAB CO[C@@H](CC(c1c(O)cc2cc(C)oc(=O)c2c1O)c1c(O)cc2cc(C)oc(=O)c2c1O)C(=O)O 31166400 DYFXVIVUWANJGN-INIZCTEOSA-N 498.440 2.960 0 40 JFAB biogenic,in-vitro COc1ccnc(N2CCC(C(=O)O[C@@H](C(=O)N[C@H]3CCOc4ccccc43)C(C)C)CC2)n1 31180648 TWFIIPNVJIVOEL-SIKLNZKXSA-N 468.554 2.909 0 40 JFAB Cc1nn(CC(C)C)c(C)c1CC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1 32768702 MDSAZSCHVPMYLN-UHFFFAOYSA-N 454.543 2.510 0 40 JFAB COc1cccc(NC(=O)COc2ccc(C(=O)OCCCN3C(=O)NC(C)(C)C3=O)cc2)c1 32922246 CMNQJTFCYCDHFA-UHFFFAOYSA-N 469.494 2.590 0 40 JFAB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 36339209 NYXUXNSFFGVNMQ-JRGCBEDISA-N 467.584 2.868 0 40 JFAB O=C(O)/C=C/C(=O)Nc1ccc2c([C@@H](C(=O)O)N3CCN(Cc4ccccc4)CC3)c[nH]c2c1 36352826 VOBCVHIFNRBGJW-KDLSMAQYSA-N 462.506 2.691 0 40 JFAB CCN(CC)CCOc1ccccc1CNC(=O)[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(C)C 40115701 OPHPPIOVJNAZFM-QHCPKHFHSA-N 486.638 2.787 0 40 JFAB C[C@H]1CCCCN1c1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1ccc(Br)cc1)CC(=O)N2 40389014 NFSBORBXHQFVKS-FZMZJTMJSA-N 460.332 2.976 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCC[C@H](C(=O)N[C@@H]2CCN([C@@H](C)c3ccccc3)C2)C1 58218805 IMGRHYGUGBKSGT-DZFGPLHGSA-N 460.600 2.644 0 40 JFAB O=C(Cc1cn2cc(Cl)cc(Cl)c2n1)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 65589382 IMLZQAAIIMNIBC-UHFFFAOYSA-N 487.340 2.982 0 40 JFAB Cc1cc(NC(=O)[C@H]2[C@@H]3C=C[C@]4(CN([C@H](C(=O)NC5CCCC5)c5ccccc5)C(=O)[C@H]24)O3)no1 100436335 GEFYBGVGMMHBKD-QIUPGAHZSA-N 476.533 2.504 0 40 JFAB COc1ccc(CN(C)S(=O)(=O)c2nnc(NC(=O)c3ccccc3C)s2)cc1OC 222895784 XWKIWGLIDUHBMP-UHFFFAOYSA-N 462.553 2.937 0 40 JFAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 225240481 CKFGXLAESJFMJA-LJQANCHMSA-N 491.997 2.818 0 40 JFAB CC(C)(C)NC(=O)[C@@H]1N(c2cccnc2)C(=O)[C@H]2[C@H](C(=O)Nc3ccccc3)[C@@]3(C)C=C[C@]21O3 245229681 CXXRAQWRKZUDLF-XCTUXTECSA-N 460.534 2.680 0 40 JFAB CCc1nc(C)c(CN2CCO[C@@](COc3ccc(Cl)cc3)(CC(=O)N3CCN(C)CC3)C2)[nH]1 257245165 IOHYNHJBGUHHPC-VWLOTQADSA-N 490.048 2.748 0 40 JFAB CCOc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O 260740830 MWXAPORLFYCWHD-HXUWFJFHSA-N 489.638 2.836 0 40 JFAB O=C(c1cc(=O)n2n1CCn1nc(-c3cccc(OCC4CC4)c3)nc1-2)N1CCc2ccccc2C1 306129870 IPFHCPIZOYHQML-UHFFFAOYSA-N 482.544 2.898 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C(N)=O)cc3)CC2)cc1Cl 408584973 XHECRLNLPAPUBJ-UHFFFAOYSA-N 465.959 2.877 0 40 JFAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)NCc2ccc3c(c2)OCO3)C1 408590016 IPWSCIBUSCJBNC-OAHLLOKOSA-N 466.943 2.794 0 40 JFAB CCOc1cc(CNc2cccc(C(=O)O)c2)cc(I)c1OCC(N)=O 408602856 BBROJQKHMHJJKV-UHFFFAOYSA-N 470.263 2.864 0 40 JFAB COCCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1 409271179 KFXBKJRJPLDJJL-UHFFFAOYSA-N 497.573 2.905 0 40 JFAB COC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1 409352243 ZNJYMWORMLALRU-WQRHYEAKSA-N 456.476 2.922 0 40 JFAB O=C1CCCN1CCCOc1ccc(CN2CC[C@](O)(CN3CCC(F)(F)CC3)C2)cc1 585271148 RSRFCZGCDNMGQU-QHCPKHFHSA-N 451.558 2.746 0 40 JFAB CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3cncnc3C)CCO2)C1=O 643557619 VDBHCOJLOHVDEG-VWLOTQADSA-N 452.555 2.650 0 40 JFAB CS(=O)(=O)N1CCC(c2nnc3sc(COc4ccc(Br)cc4)nn23)CC1 1501040363 LPARSNFXYMILHP-UHFFFAOYSA-N 472.390 2.666 0 40 JFAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCc2cccnc2)cc1OC 792902 FODSMUBJEBVKST-UHFFFAOYSA-N 469.563 2.649 0 40 JFAB O=C(c1cccc(C(F)(F)F)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 3557131 XYZITZSATSBDJO-UHFFFAOYSA-N 456.442 2.623 0 40 JFAB CC[C@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1ccc2c(c1)OCCO2 6821061 RUFXKQSVRYCLEC-LJQANCHMSA-N 494.552 2.883 0 40 JFAB COc1ccccc1N1CCN(C(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)CC1 8587349 RTUBXTRKFYGPMO-UHFFFAOYSA-N 457.596 2.586 0 40 JFAB COc1ccc(C2=NO[C@@H]3[C@@H]4C[C@@H]([C@H]5C(=O)N(c6ccc7c(c6)OCO7)C(=O)[C@@H]45)[C@H]23)cc1OC 8773099 ZQLHQYCVNJRKSX-UPLZHBHNSA-N 462.458 2.607 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1F 8964947 SQZDPOHUXRAPGO-WVWKGNOCSA-N 482.533 2.955 0 40 JFAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4C)C(=O)[C@@H]3[C@H]3C=CC=NN23)cc1OC 9190751 CIVAEFSGOCMDES-HWHRFOGPSA-N 459.502 2.918 0 40 JFAB Cc1ccc(CN2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3cccc(Cl)c3)CC2)cc1 9714395 KZKPKCHYILHBFA-UHFFFAOYSA-N 478.984 2.756 0 40 JFAB COc1ccccc1-n1c(SCC(=O)N[C@]2(C)CCS(=O)(=O)C2)nnc1-c1cccs1 9716707 LLEDLUGNXAZESZ-HXUWFJFHSA-N 478.621 2.790 0 40 JFAB O=C(OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1cc2c(s1)CCC2 9725052 UFWRPQKDOBAKHI-UHFFFAOYSA-N 468.984 2.580 0 40 JFAB C[C@@H](Sc1nnc(-c2ccco2)n1C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9793419 BKVIYKSSZXBVCN-CQSZACIVSA-N 461.569 2.979 0 40 JFAB CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)N(NC(=O)c2cc(OC)cc(OC)c2)C1=S 9892317 KRJGNTKEOICUET-GOSISDBHSA-N 490.969 2.848 0 40 JFAB C[C@H](Sc1nnc(-c2sc3ccccc3c2Cl)o1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O 9959971 CVJJDGLFVIIRFI-QMMMGPOBSA-N 477.955 2.948 0 40 JFAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)O[C@@H](C)C(=O)Nc2ncc(Cl)cc2Cl)cc1 9963624 SNHQGYXHTKEMJM-QWRGUYRKSA-N 476.338 2.634 0 40 JFAB COc1ccc(NC(=O)c2cn(C)c3c(=O)n(-c4ccc(Cl)cc4)c(=O)[nH]c23)cc1OC 11027603 XKEPRXXDWGYUIZ-UHFFFAOYSA-N 454.870 2.940 0 40 JFAB Cn1ccnc1[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)c1ccccc1 12547764 NMNFTKRBWPEUGE-RXVVDRJESA-N 456.543 2.866 0 40 JFAB COc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c(F)c1 12557113 RADBOAQMRYLNKH-ZDUSSCGKSA-N 474.470 2.609 0 40 JFAB CSCC[C@H](NC(=O)c1ccccc1)C(=O)N1CCN(S(=O)(=O)c2cc(C)ccc2C)CC1 12862109 VWXDADOHCPPQFN-NRFANRHFSA-N 489.663 2.688 0 40 JFAB Cc1cc(C(=O)O[C@@H](C)C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c(C)n1C1CC1 12904352 HHQMTMTXEHAFIV-KRWDZBQOSA-N 475.567 2.645 0 40 JFAB COC(=O)C[C@@H]1C(=O)NCCN1Cn1nc(Cc2cccs2)n(CCc2ccccc2)c1=S 12943126 MIMLOATZVUUNMG-LJQANCHMSA-N 485.635 2.630 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCCOc1ccc(C(C)(C)C)cc1 15537096 IAXJNRSQYBPWPP-UHFFFAOYSA-N 476.595 2.822 0 40 JFAB CCc1cc(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)sc1C 19119790 YOZNXSFYDFLWBR-UHFFFAOYSA-N 471.000 2.962 0 40 JFAB COCCn1nnnc1[C@@H](c1cc2cc(C)c(C)cc2[nH]c1=O)N1CCN(c2ccc(F)cc2)CC1 20083674 FSNOVMLAILBRTH-XMMPIXPASA-N 491.571 2.829 0 40 JFAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)cc1N1CCCC1=O 20104371 FXFZUOXLZHNIKZ-INIZCTEOSA-N 473.551 2.532 0 40 JFAB Nc1c(C(=O)NCc2ccc(F)cc2)c2nc3ccccc3nc2n1CCCN1CCOCC1 20358302 HLELAZYVDOWEMG-UHFFFAOYSA-N 462.529 2.958 0 40 JFAB O=C(CSc1nc2nccnc2c(=O)n1Cc1ccc2c(c1)OCO2)Nc1ccccc1F 20486906 DBTHJPHURDLVJQ-UHFFFAOYSA-N 465.466 2.833 0 40 JFAB CCN1CCN(Cn2nc(-c3cccc(S(=O)(=O)N4CCCCC4)c3)oc2=S)CC1 22039002 TYRYSHUVKGYHIO-UHFFFAOYSA-N 451.618 2.642 0 40 JFAB Cc1ccc([C@@H](CN2CCOCC2)NC(=O)c2ccc(NC(=O)CSc3nncn3C)cc2)cc1 23935829 YDDSBIHEIKNKCQ-JOCHJYFZSA-N 494.621 2.658 0 40 JFAB CCNC(=O)C1CCN(C(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)CC1 25121289 DTCYCRXVWCSLEI-UHFFFAOYSA-N 476.426 2.769 0 40 JFAB CS(=O)(=O)Nc1cc(NC(=O)CCNS(=O)(=O)c2ccccc2C(F)(F)F)ccc1F 32909868 RRQKGCXZXQWRLG-UHFFFAOYSA-N 483.465 2.523 0 40 JFAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CN2C(=O)NC(C)(C)C2=O)cc1OC 32910385 KWXVSDKKJOUWHU-HNNXBMFYSA-N 456.524 2.773 0 40 JFAB CCN(C(=O)COc1ccc(F)cc1Br)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 32957862 WNZDODJATDEDNY-UHFFFAOYSA-N 491.317 2.501 0 40 JFAB C[C@@H](C(=O)N1CC(=O)Nc2ccccc21)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 35343832 HHVARDXWMKMFCS-SFHVURJKSA-N 478.574 2.520 0 40 JFAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 35362600 YXANNSLLRKGCSG-LICLKQGHSA-N 455.423 2.638 0 40 JFAB CC(C)(C)N1C(=O)[C@H]2[C@@H](C1=O)[C@@H]([C@H](O)c1ccc(Cl)cc1)N[C@@]21C(=O)Nc2ccccc21 35808836 BFNZVVRVIRCIOX-BERAWNTRSA-N 453.926 2.593 0 40 JFAB COC(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)N[C@H](c2ccc(Cl)cc2)[C@H](C(=O)OC)S1(=O)=O 36015041 DGCPWCDNTJYODP-BRSBDYLESA-N 472.346 2.877 0 40 JFAB CCOC(=O)[C@H](C)Oc1c(Br)cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OC 36612602 DBWABUJYABVJDI-ZUZCIYMTSA-N 471.304 2.589 0 40 JFAB Cn1c(=O)c2sccc2n2c(CCC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)nnc12 45895838 WVCIFSYECWKQSE-UHFFFAOYSA-N 490.511 2.943 0 40 JFAB COC(=O)C1=C(CN2CCN(c3ccccc3C)CC2)NC(=O)N[C@H]1c1cccc(OC)c1 57414689 WHFBPIYSYOFKCX-QHCPKHFHSA-N 450.539 2.607 0 40 JFAB COc1cccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccc(N(C)C)cc3)c2=O)c1 57485999 YZMNBLGSHBQMFX-UHFFFAOYSA-N 464.547 2.986 0 40 JFAB COc1cc(/C=C2/N=C(c3ccc4c(c3)OCO4)OC2=O)ccc1OCC(=O)N1CCCC1 96635059 WPKNTIYYXIREAN-LICLKQGHSA-N 450.447 2.770 0 40 JFAB O=C1[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4c(C(F)(F)F)cccc43)[C@H]2C(=O)N1c1ccc2c(c1)OCO2 103025703 HYBOVSJRJVUKAN-OMKFPNQOSA-N 485.418 2.865 0 40 JFAB COc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1 224087286 VJVIATVSPLBZHC-IBGZPJMESA-N 475.611 2.651 0 40 JFAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 224545800 SCWFAIBHCCYGQW-BDTNDASRSA-N 453.583 2.907 0 40 JFAB CCN(CC(=O)NCc1c(OC)cccc1OC)S(=O)(=O)c1ccc(Br)cc1 226054177 ZMAWZRGNVVRSPO-UHFFFAOYSA-N 471.373 2.793 0 40 JFAB COc1ccc([C@H]2CN(C(=O)c3ccccc3NC(=O)c3ccn(C)n3)CCN2C(C)=O)cc1 257256433 KLLSRYRLLWGHGV-HSZRJFAPSA-N 461.522 2.727 0 40 JFAB O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1Cl)NCCCn1ccnc1 408596995 VMLINSPRDMVUJG-UHFFFAOYSA-N 474.970 2.873 0 40 JFAB COc1ccc(C)cc1S(=O)(=O)N[C@H](C)C(=O)N1CCN(c2cc(Cl)ccc2C)CC1 408597506 XCQPPAGGSBQCLE-QGZVFWFLSA-N 466.003 2.981 0 40 JFAB COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCC3)C2=O)ccc1OCC(=O)OC(C)C 408600721 FMASOLCOFFXNDI-WQRHYEAKSA-N 462.524 2.684 0 40 JFAB COc1ccc(N([C@@H](C)C(=O)N2CCN(C/C=C/c3ccccc3)CC2)S(C)(=O)=O)cc1 408605721 JYFXAPFDZJMADW-OSICKASQSA-N 457.596 2.707 0 40 JFAB COC(=O)c1cccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)N4CCOCC4)C3=O)o2)c1C 409126142 AWFSNQHLBVYRAZ-XDHOZWIPSA-N 470.503 2.937 0 40 JFAB COc1cc(CNC[C@]2(O)CCCN(c3ncccn3)C2)ccc1OCCN1CCC(C)CC1 585274677 ZJLOPULUNWJCFN-AREMUKBSSA-N 469.630 2.717 0 40 JFAB Cn1c(SCC(=O)N2CCc3ccccc32)nnc1-c1ccc(S(=O)(=O)N2CCCC2)cc1 931303 VMCJBYOKXRANAM-UHFFFAOYSA-N 483.619 2.948 0 40 JFAB COc1ccc2cc(CN(C[C@H]3COCCO3)S(=O)(=O)c3cccc(Cl)c3)c(=O)[nH]c2c1 1335387 VYVSBYCLGZHFLI-IBGZPJMESA-N 478.954 2.796 0 40 JFAB COc1cc([C@@H]2OC(=O)[C@H]3[C@@H]2C(=O)O[C@H]3c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC 5808584 CXVHFGPMGPBZMK-MUGJNUQGSA-N 474.462 2.867 0 40 JFAB C[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)C1=O 8623322 KRJNGWJTIPIBRF-QFIPXVFZSA-N 490.969 2.530 0 40 JFAB Cc1cccc(OCCNC(=O)CSc2nnc(N3CCOCC3)n2-c2cccc(F)c2)c1 8719077 ACROYJKATMKCOP-UHFFFAOYSA-N 471.558 2.839 0 40 JFAB COc1ccc(C[C@]2(C)NC(=O)N(Cc3nc(N)nc(Nc4ccccc4C)n3)C2=O)cc1OC 9118444 VFUPCZZZKQWVHN-DEOSSOPVSA-N 477.525 2.576 0 40 JFAB O=C(Nc1ccccc1)C1CCN(CC(=O)N(Cc2cccs2)[C@H]2CCS(=O)(=O)C2)CC1 9861489 HOJMRSUQKDMENW-FQEVSTJZSA-N 475.636 2.615 0 40 JFAB Cc1cccc(OCCNC(=O)N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)c1 9869176 JAFULJFGJHPNGP-UHFFFAOYSA-N 482.400 2.852 0 40 JFAB COc1ccccc1NC(=O)CSC(Nc1ccccc1)=C1C(=O)N(C)C(=O)N(C)C1=O 9974180 AMOHTFVEDJGOLH-UHFFFAOYSA-N 454.508 2.741 0 40 JFAB COC(=O)C1=C(C(=O)c2ccc(Br)cc2)[C@@H](c2ccc(C(=O)OC)cc2)n2nnnc2N1 10232015 ZVZYNLCYCKGDNI-QGZVFWFLSA-N 498.293 2.547 0 40 JFAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)NCCCN3CCCC3=O)c12 11696132 ZVPPKEWWDDBHIW-IBGZPJMESA-N 495.605 2.509 0 40 JFAB COC(=O)c1ccc(NC(=O)CSc2ncnc3c2nnn3-c2ccc(OC)cc2)cc1 11758680 QDUQFUPPSDGZTD-UHFFFAOYSA-N 450.480 2.737 0 40 JFAB CCC[C@]1(C(=O)OC)N[C@H](c2ccc(OC)c(OC)c2)[C@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]21 12467274 FRBXZKHVONDOQG-BOCITWAFSA-N 496.516 2.595 0 40 JFAB C[C@@H](C(=O)NC(C)(C)C)N(C(=O)C[S@](=O)CC(=O)Nc1ccc(F)cc1)C1CCCCC1 12708681 AGGASFJSLBCQIJ-KNTRGWTASA-N 467.607 2.977 0 40 JFAB O=C(c1ccccc1)c1ccc(OCC(=O)N2C[C@@H](C(=O)N3CCOCC3)Oc3ccccc32)cc1 13128757 VJCDVVVBFYULEK-VWLOTQADSA-N 486.524 2.949 0 40 JFAB C[C@H](OC(=O)c1ccc(CCNS(C)(=O)=O)s1)C(=O)Nc1ccc(Br)cc1F 14242504 XLCOPVCBEVUSJF-JTQLQIEISA-N 493.376 2.925 0 40 JFAB CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@@H](C)Sc2nnnn2-c2ccc(O)cc2)ccc1C 14249757 MSBFKBYNECREEU-OAHLLOKOSA-N 490.611 2.826 0 40 JFAB COc1ccccc1N1CCN(S(=O)(=O)CCNC(=O)c2ccc3ccccc3c2)CC1 16973479 YEMQPFGEKACRNZ-UHFFFAOYSA-N 453.564 2.730 0 40 JFAB CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)sc2c1CCC2 17247183 QKQUDECELMXPDZ-OKILXGFUSA-N 477.608 2.647 0 40 JFAB CCOC(=O)[C@@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@@H]1c1ccc(O)c(OC)c1 19818505 HVQFNSYVGIUHCF-LEWJYISDSA-N 453.495 2.902 0 40 JFAB COCC(=O)N[C@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3ccc(OC)cc3)[C@H](O)[C@H]2[C@@H]1C 20466807 YIRUXQBCIGESNW-HEMHNPFCSA-N 460.615 2.902 0 40 JFAB biogenic,in-vitro CCn1c(=O)c(=O)[nH]c2cc(C(=O)N3CCN(Cc4cccc(C(F)(F)F)c4)CC3)ccc21 21927760 BOFOHKYTUOAWDX-UHFFFAOYSA-N 460.456 2.687 0 40 JFAB O=C(CCn1cnc2ccc(Br)cc2c1=O)N1CCN(c2ccccc2O)CC1 23438123 VXQHIBZUPQXEKM-UHFFFAOYSA-N 457.328 2.604 0 40 JFAB CCOc1ccc(C(=O)N2CCN(c3nc4c(C)nn(C)c4c(=O)n3C(C)C)CC2)cc1OCC 28556957 YZBAODVTWJLMIX-UHFFFAOYSA-N 482.585 2.779 0 40 JFAB CCOC(=O)c1cc(NC(=O)CN(c2ccc(OC)cc2OC)S(C)(=O)=O)ccc1Cl 44880736 SFMNMYPQHXCUTF-UHFFFAOYSA-N 470.931 2.939 0 40 JFAB O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1c1ccc(Br)cc1 49604894 DGKDQOQAAZSQNT-RQXXJAGISA-N 452.308 2.880 0 40 JFAB biogenic COCCn1c(SCC(=O)Nc2cc(OC)c(OC)c(OC)c2)nc2ccsc2c1=O 57425844 SSQDRQFIMYBUJP-UHFFFAOYSA-N 465.553 2.861 0 40 JFAB O=C1CN(CCc2ccccc2F)[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1 63389236 ZOXROMNIUXQQPR-OALUTQOASA-N 467.360 2.645 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3ccc(F)cc3)CC2)NC(=O)N[C@@H]1c1ccccc1OC 67287555 QZYSUHKDFCIUFG-HSZRJFAPSA-N 468.529 2.828 0 40 JFAB Cc1cccc(CN2CCN(C(=O)COC(=O)[C@H]3CCCN3C(=O)c3cccs3)CC2)c1 69977724 KBTCOUPOLBSNTP-HXUWFJFHSA-N 455.580 2.549 0 40 JFAB COc1cc2c(cc1OC)CN(Cc1coc(=O)c(CN3CCN(c4ccccn4)CC3)c1O)CC2 79484563 KMZROFYBUZSXPV-UHFFFAOYSA-N 492.576 2.638 0 40 JFAB O=C1[C@H]2ON(c3ccccc3)[C@@H](c3ccncc3)[C@@H]2C(=O)N1c1ccc(N2CCOCC2)cc1 104058769 HDZBPQNOWHTHBV-HJOGWXRNSA-N 456.502 2.969 0 40 JFAB [O-][N+]1=c2ccccc2=[N+]([O-])[C@@H](CSc2nc3ccccc3[nH]2)[C@@H]1CSc1nc2ccccc2[nH]1 104477272 BDCZXDLXAXXNER-VXKWHMMOSA-N 488.598 2.752 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O 222392224 RFSSZABUZAUCEM-IBGZPJMESA-N 475.611 2.713 0 40 JFAB CSc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1NC(C)=O 222967714 FKJYWNIQIXAWED-UHFFFAOYSA-N 469.610 2.952 0 40 JFAB CCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(C)S(C)(=O)=O 223044203 DGEIPRGPSPKBRV-HSZRJFAPSA-N 473.639 2.824 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 224257799 IUAGOPMGAZVCIG-JOCHJYFZSA-N 459.612 2.867 0 40 JFAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225121323 RGLFGMRXDSZKBB-KIZRIRGWSA-N 453.583 2.968 0 40 JFAB CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 225267883 RIZYWIWBOOXWAS-FQEVSTJZSA-N 493.601 2.934 0 40 JFAB COC(=O)[C@@H]1CN(C(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccccc2)c2ccccc2O1 225997250 IUQCZOGMUDLSII-DEOSSOPVSA-N 494.569 2.887 0 40 JFAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc4c(c3)OCCO4)C2)c1 408562041 XEPBWBIPBLTISF-OAHLLOKOSA-N 462.524 2.514 0 40 JFAB COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cccn2-c2cccc(C(=O)O)c2)C1=O 409246175 FZXFMJAGBTUHBY-CPNJWEJPSA-N 460.446 2.716 0 40 JFAB Cc1cc(OC[C@]2(CC(=O)N3CCCCC3)CN(C(=O)CCN(C)C)CCO2)ccc1Cl 585286102 NBGZFOLUAOBFBQ-DEOSSOPVSA-N 466.022 2.979 0 40 JFAB O=C(COc1ccc(Cl)cc1Cl)NC[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(Cc3ccccc3)C(=O)[C@H]12 1084285 FELFTSHHDGBNSM-ZGDJDIHISA-N 487.339 2.997 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC 2158304 LDBYUKGNWDJIQH-SFHVURJKSA-N 455.467 2.878 0 40 JFAB biogenic COC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC(C)=O)c(=O)n2[C@H]1c1ccc(Cl)cc1 2279812 AFEVZHVPRFJFHV-JCAJYURWSA-N 482.945 2.987 0 40 JFAB O=C(CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 2624438 HKOFSECDSXCMKO-QHCPKHFHSA-N 488.466 2.874 0 40 JFAB CCn1c(=O)c(C(=O)CN2CCC[C@@H]2c2cc(OC)ccc2OC)c(N)n(Cc2ccccc2)c1=O 8754905 QVYHKIIEVKIMRL-OAQYLSRUSA-N 492.576 2.697 0 40 JFAB CC(=O)NC1=NN(C(C)=O)[C@@]2(S1)C(=O)N(CCCOc1ccccc1C)c1ccccc12 8843694 LDNNLVRONKSANT-QHCPKHFHSA-N 452.536 2.966 0 40 JFAB COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@@H](C)C(=O)NCc2ccccc2OC)C(=O)[C@]31C 8951944 QXZBWKNTBOEWLH-HAWMADMCSA-N 476.533 2.926 0 40 JFAB biogenic CCN(C(=O)COC(=O)c1cc(-c2cccs2)nn1-c1ccccc1)[C@@H]1CCS(=O)(=O)C1 9254565 FHBYBZKBYULEHF-QGZVFWFLSA-N 473.576 2.793 0 40 JFAB CCC(=O)c1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)cc1 9466459 KWHSTITUMRLUJJ-UHFFFAOYSA-N 456.973 2.906 0 40 JFAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COc1ncnc2sc(C)c(C)c12 9508199 RBKJSCQEHJYIJI-UHFFFAOYSA-N 450.542 2.585 0 40 JFAB O=C(Cc1cccc2ccccc12)NCC(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 9780535 SUFYPJRLFAHCQA-UHFFFAOYSA-N 483.565 2.561 0 40 JFAB C[C@@H](NC(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCCC3)=NC2=O)cc1)c1ccccn1 9911791 YGLZZMYUWDWIGT-DNVCBOLYSA-N 451.552 2.995 0 40 JFAB COCCCNC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1cc(C)ccc1C)S(C)(=O)=O 10335774 SMNYWLWDUIKZLQ-GOSISDBHSA-N 461.584 2.863 0 40 JFAB CCCCN(C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)[C@@H]1CCS(=O)(=O)C1 10641474 NBDOSRLWVNZVIC-HXUWFJFHSA-N 476.620 2.867 0 40 JFAB CC(C)NS(=O)(=O)Cc1ccc(CNC(=O)[C@@H]2CCCN(C(=O)c3ccc(F)cc3)C2)cc1 10753388 OJNMMOFUVKWACZ-OAQYLSRUSA-N 475.586 2.822 0 40 JFAB O=C(COC(=O)c1ccc2c(c1)OCCO2)Nc1cc2c(cc1Br)OCCO2 11432944 YQYMJOCHILMYCA-UHFFFAOYSA-N 450.241 2.787 0 40 JFAB CCc1ccccc1N1C[C@@H](C(=O)OCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)CC1=O 11532585 ZKZHPFOKQZMWAB-HNNXBMFYSA-N 469.563 2.823 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2cc(C(=O)NCCCN3CCCCCC3=O)ccc2Cl)C[C@@H](C)O1 12865482 RYBWTIDFLVCACB-CALCHBBNSA-N 486.034 2.660 0 40 JFAB CCO[P@](=O)(O)c1cccc(OCCOCCOc2cccc([P@@](=O)(O)OCC)c2)c1 13140022 SMMUDWKWGLNPIP-UHFFFAOYSA-N 474.383 2.855 0 40 JFAB biogenic O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)NCc1nnc2ccccn12 14129378 JXYUPMRLZZITLY-UHFFFAOYSA-N 469.954 2.890 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H](C)NC(=O)Cc3cccc4ccccc34)CC2)cc1 14228060 ZBDLHIQGQFQKAY-FQEVSTJZSA-N 479.602 2.729 0 40 JFAB COc1ccc(NC(=O)C[C@H]2c3ccccc3C=CN2C(C)=O)cc1S(=O)(=O)N1CCOCC1 14252067 UTWQBMSCMUZKGT-NRFANRHFSA-N 485.562 2.619 0 40 JFAB Cc1ccc2c(c1)[C@]1(N[C@@H](Cc3ccc(O)cc3)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2 15959433 HUFTWKFMYFEESC-APSVEGKFSA-N 481.552 2.906 0 40 JFAB biogenic COC(=O)c1ccc(Cn2c(=O)n(CCc3ccc(OC)c(OC)c3)c(=O)c3ncccc32)cc1 16959899 YNYGKLIHAXWTIT-UHFFFAOYSA-N 475.501 2.653 0 40 JFAB COc1cccc(CNC(=O)C(=O)NC[C@@H](c2ccco2)S(=O)(=O)c2ccc(Cl)cc2)c1 16960320 BYOAITRRLFKLMU-FQEVSTJZSA-N 476.938 2.889 0 40 JFAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccccc3OC)CC2)N[C@@H]1c1ccc(Cl)cc1 18077711 MSXBMLBAEGWVNG-NHCUHLMSSA-N 470.957 2.877 0 40 JFAB O=C(Nc1ccccc1C(=O)N1CCOCC1)c1ccc(CS(=O)(=O)N2CCCCC2)cc1 19932197 AXKKOAJCNFXCQA-UHFFFAOYSA-N 471.579 2.727 0 40 JFAB COc1ccc(Cl)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccncc1 20009495 HALTYMVAZWGPRH-IBGZPJMESA-N 459.955 2.950 0 40 JFAB CC(C)C(=O)N1CCC[C@H](C(=O)N2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)C1 23187153 MKVZFVSOHYPWIN-IBGZPJMESA-N 463.644 2.712 0 40 JFAB COc1ccc(COC[C@H](O)CN2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)cc1OC 23243114 OVEAGRJPFKIFOI-JOCHJYFZSA-N 492.638 2.711 0 40 JFAB Cc1nc2ccccc2c(=O)n1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)c1 24969220 MTUPJDFHMJJWFI-KBPBESRZSA-N 490.969 2.540 0 40 JFAB COc1ccc(OC)c([C@@H](C)NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c1 26391705 REQJEFXJHUKWRA-CQSZACIVSA-N 468.959 2.869 0 40 JFAB COc1ccccc1[C@H](C)NC(=O)COC(=O)CN1C(=O)N[C@]2(C[C@H](C)CC(C)(C)C2)C1=O 36384418 TUGGZNKVVQLXFH-YPCHGGDPSA-N 459.543 2.552 0 40 JFAB COc1cc(OC)c(N2C[C@@H](C(=O)N[C@@H](C)c3ccc(NS(C)(=O)=O)cc3)CC2=O)cc1Cl 36394297 LVHZUXRQWOCRLD-ZFWWWQNUSA-N 495.985 2.959 0 40 JFAB CC(C)N1C[C@@H](C(=O)OCC(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)CC1=O 40086381 NPIIVZNJIDKWPP-MJGOQNOKSA-N 451.523 2.916 0 40 JFAB COc1cc(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2I)cc(OC)c1 40140216 ZGONXRXTQQTJON-UHFFFAOYSA-N 490.319 2.811 0 40 JFAB CCOC(=O)C1CCN([C@H](c2cc3cc(OC)c(OC)cc3[nH]c2=O)c2nnnn2C(C)(C)C)CC1 53213671 UIXJVBFZYNXVCE-OAQYLSRUSA-N 498.584 2.651 0 40 JFAB COC(=O)c1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3sccc32)cc1 57426530 HQRWBAQLIOVKGR-UHFFFAOYSA-N 467.478 2.837 0 40 JFAB C[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1 100773203 NHTYZBCBARXSMU-FFGOWVMKSA-N 475.586 2.634 0 40 JFAB CSCC[C@H](C(=O)NCc1ccc(Cn2cccn2)cc1)N1C(=O)[C@H]2CCCC[C@H]2C1=O 102115784 HLLCLNJYNZLJFQ-QHAWAJNXSA-N 454.596 2.845 0 40 JFAB COc1ccc(CN(C(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)[C@H](C)C(=O)NC(C)(C)C)cc1 223084651 CSRIIHLVXVKVLI-UIFIKXQLSA-N 469.582 2.668 0 40 JFAB CN(CC(=O)NCc1nc(-c2ccccc2Cl)no1)S(=O)(=O)c1ccc(Cl)cc1 223127798 XVPVNZREZKFYHD-UHFFFAOYSA-N 455.323 2.980 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O 223212448 IHOJIDURTZTWDB-SFHVURJKSA-N 499.992 2.807 0 40 JFAB NC(=O)c1ccccc1NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1 223893722 CSNWYCJMKUUKGD-UHFFFAOYSA-N 472.335 2.997 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCCSc2nc(C)n[nH]2)c1 225939050 ATLOEAMCFNVBBT-UHFFFAOYSA-N 487.651 2.872 0 40 JFAB CCOC(=O)COc1ccc(NC(=O)[C@]2(C)CCCN(c3ccc(OC)cc3)S2(=O)=O)cc1 225951997 WMIHCJCTXFUEIE-QHCPKHFHSA-N 476.551 2.965 0 40 JFAB O=C1CN(CCc2ccc(F)cc2)[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1 247331604 PANAMGPODUOTPE-MOPGFXCFSA-N 467.360 2.645 0 40 JFAB Cn1ccnc1COc1ccc(CN2CC[C@](O)(CN3CCN(c4ccccc4)CC3)C2)cc1 257307117 SXHGVMDVVPZUDJ-MHZLTWQESA-N 461.610 2.758 0 40 JFAB COc1cccc(C(=O)N2CC[C@H](Oc3ccccc3)[C@@H](CC(=O)N3CCN(C)CC3)C2)c1 257333921 YDRLFXKDTGLCQQ-URXFXBBRSA-N 451.567 2.769 0 40 JFAB Cc1ccc(CN(C(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)[C@H](C)C(=O)NC(C)(C)C)cc1 260869408 ASFVSKBZLIDVAY-HXUWFJFHSA-N 488.654 2.940 0 40 JFAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O 260983973 OQEDSJXVCSSEGF-MOPGFXCFSA-N 475.611 2.793 0 40 JFAB CCc1cc(Br)ccc1NC(=O)COC(=O)[C@H](C)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408652321 CGMVNPIJSCSNKC-WTPVCQSKSA-N 475.339 2.689 0 40 JFAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(S(N)(=O)=O)cc2)C1 408701415 XMNCBVCRIKYFRQ-QGZVFWFLSA-N 495.623 2.505 0 40 JFAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)o3)c(=O)n2[C@H]1c1cc(Cl)ccc1OC 408936800 GCSSLCPCNQAUHC-DDYRAIOVSA-N 458.923 2.972 0 40 JFAB COc1ccc(NC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)c(OC)c1 409028074 JOUXVVBRKBRTPC-UHFFFAOYSA-N 490.319 2.713 0 40 JFAB COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H](Cc3ccccc3)N[C@@]3(C(=O)Nc4ccccc43)[C@H]2C1=O 504580466 GYISMPPKWPQJOZ-UZIFLWBASA-N 481.508 2.641 0 40 JFAB biogenic CC(C)NC(=O)CN1c2cccnc2-n2cccc2[C@@]12CCN(C(=O)c1ccc3c(c1)CCO3)C2 585107405 UYNWFVIDVUYNOP-MHZLTWQESA-N 471.561 2.893 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(=O)O)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1 6488506 NXHGESSSLYCVPW-UBXANZILSA-N 478.526 2.505 0 40 JFAB CCCNC(=O)C1CCC(Cn2c(=O)c3sccc3n(CC(=O)NCc3ccccc3)c2=O)CC1 8605786 UIYLIKAJGNJTHQ-UHFFFAOYSA-N 496.633 2.874 0 40 JFAB CC[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2c(O)[nH]c(=O)n(CCc3ccc(OC)c(OC)c3)c2=O)N1 8764323 JCKLMQLGCFUQED-FYSMJZIKSA-N 490.560 2.997 0 40 JFAB biogenic Cc1ccc(NC(=O)CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)cc1S(=O)(=O)N1CCCCC1 8882954 RROWCPDRZSFBRF-VWLOTQADSA-N 496.589 2.502 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CCN(c3nc4ccccc4s3)CC2)cc1 8927809 KDAIPMZKLJZEJN-FQEVSTJZSA-N 486.619 2.807 0 40 JFAB O=C([C@@H]1CN(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c2ccccc2O1)N1CCCCC1 8965537 NMOWCKCTVMLSEJ-QHCPKHFHSA-N 483.590 2.891 0 40 JFAB O=C(CNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)Nc1ccc(F)cc1 8990775 UPSSLAOMOBDGEG-AWEZNQCLSA-N 453.923 2.635 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)N(C)CC(=O)Nc3cc(C)on3)cc2)cc1 9156496 WUZFYOHPWDHVRQ-UHFFFAOYSA-N 486.550 2.592 0 40 JFAB CN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)COc2ccccc2F)CC1 9376711 VBALIGSNKFAXEO-UHFFFAOYSA-N 490.601 2.770 0 40 JFAB CC(C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)NCc1ccncc1 9409686 ZTULAQBVHFGLQM-YYDVJCTNSA-N 452.580 2.887 0 40 JFAB CCN(C(=O)CSc1nnc(-c2ccoc2C)n1-c1ccccc1)[C@H]1CCS(=O)(=O)C1 9491948 CYZHMALMYAMXQY-KRWDZBQOSA-N 460.581 2.963 0 40 JFAB O=C(CSc1nnc(NCc2ccco2)s1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 9582384 LGYCJXIMXNEIKN-UHFFFAOYSA-N 497.599 2.508 0 40 JFAB CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)CSc2nnnn2C[C@H]2CCCO2)cc1 9619010 VIOSHZNFEZBKCG-GOSISDBHSA-N 494.643 2.536 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)N[C@@]2(C(F)(F)F)NC(=O)N(c3ccccc3Cl)C2=O)cc1 12364410 YAQYIYVIYDZCJI-KRWDZBQOSA-N 490.847 2.592 0 40 JFAB CC1CCC2(CC1)NC(=O)N(NC(=O)CSc1nnc(-c3c[nH]c4ccccc34)o1)C2=O 12584589 KFPQVJZUODEPDA-UHFFFAOYSA-N 454.512 2.842 0 40 JFAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 12853648 HMQCXPUPEOMRHO-NRFANRHFSA-N 473.526 2.749 0 40 JFAB Cc1nn(CN2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)c(=O)c2ccccc12 12935507 FZGCHHAZSJFOER-UHFFFAOYSA-N 467.378 2.976 0 40 JFAB CC(C)NC(=O)CSc1ccccc1C(=O)O[C@@H](C)C(=O)NCc1ccc2c(c1)OCO2 13037963 IYGCEFHYUJJXKT-HNNXBMFYSA-N 458.536 2.894 0 40 JFAB Cc1ccccc1-n1cnn(CN2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)c1=S 13070254 FKSIVGIOPRKRJJ-UHFFFAOYSA-N 465.551 2.954 0 40 JFAB COc1cccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@@H]6C=C[C@@H](C6)[C@@H]5C4=O)c3)CC2=O)c1 13856959 DRWCAAVPLFQKNF-UUSOTWBNSA-N 472.497 2.965 0 40 JFAB O=C(N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)OCc1ccccc1 15721543 JINLNSVUUQVSNM-VXKWHMMOSA-N 475.505 2.541 0 40 JFAB O=C(OCc1cc(=O)n2ccccc2n1)[C@@H]1CCCN1S(=O)(=O)c1ccccc1C(F)(F)F 16624787 XQODNDOUOVUTBB-INIZCTEOSA-N 481.452 2.610 0 40 JFAB O=c1c2nnn(Cc3ccc(Cl)cc3)c2ncn1Cc1nc(-c2ccc3c(c2)OCO3)no1 16842363 OLTVPMYREQEEIF-UHFFFAOYSA-N 463.841 2.517 0 40 JFAB NS(=O)(=O)c1ccc(CCNC(=O)Cc2csc(NC(=O)c3ccc(Cl)cc3)n2)cc1 17155812 GHMDJDWYXQEQCN-UHFFFAOYSA-N 478.983 2.598 0 40 JFAB COc1cc([C@H]2C(C(=O)O)=C(COC(C)=O)Oc3cc4c(cc32)OCO4)cc(OC)c1OC 17176658 RPIXQFLHLFXXGV-HXUWFJFHSA-N 458.419 2.867 0 40 JFAB CN(C)C(=O)[C@H](OC(=O)c1ccccc1NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1)c1ccccc1 17481215 QMOROFNGBYUSHG-OAQYLSRUSA-N 494.529 2.643 0 40 JFAB COc1cc2c(cc1OC)CN(C(=O)CSc1n[nH]c(=O)n1CCc1ccccc1)CC2 19111697 NEOPESVGHSWRCY-UHFFFAOYSA-N 454.552 2.508 0 40 JFAB O=C(Nc1ccc(I)cc1C(=O)NCCN1CCOCC1)c1cccs1 19908613 YRPGZKPAHFYDHP-UHFFFAOYSA-N 485.347 2.667 0 40 JFAB C[C@H]1Cc2cc(C(=O)NCCN3CCOCC3)ccc2N1S(=O)(=O)c1ccc(Cl)cc1 20448808 WXTQCPJATPBECS-INIZCTEOSA-N 463.987 2.542 0 40 JFAB C[C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)C3CCCCC3)[C@@H](C)[C@@H]2[C@H]1O 20466500 WZTONKIFGNXPPQ-CCIZZTQPSA-N 491.717 2.959 0 40 JFAB biogenic,in-vitro CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCN3CCC(C)CC3)CC2)cc1 21903706 VYEHICJLDQHTHN-UHFFFAOYSA-N 451.633 2.724 0 40 JFAB COc1ccc(CC(=O)O[C@H](C)C(=O)c2c[nH]c3ccccc23)cc1S(=O)(=O)N1CCOCC1 22708731 ZDNJXPAXAMHEOE-MRXNPFEDSA-N 486.546 2.555 0 40 JFAB C[C@]1(c2ccc3c(c2)CCC3)NC(=O)N(CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)C1=O 23873067 FPEMFEQLMDSOSX-CFIYRGOSSA-N 494.617 2.518 0 40 JFAB CCOC(=O)C1=C(CN[C@@H](C)c2ccc(S(C)(=O)=O)cc2)NC(=O)N[C@H]1c1ccccc1 32797376 MYPFRQODBGJRQF-BTYIYWSLSA-N 457.552 2.612 0 40 JFAB CCCNC(=O)[C@H]1CCCN(c2nc3ncn(CC(=O)Nc4ccc(Cl)cc4)c(=O)c3s2)C1 33141310 AKCULDCMTCNUMT-AWEZNQCLSA-N 489.001 2.888 0 40 JFAB COc1ccc(OC)c(Nc2nc(N)nc(CN3CCN(c4ccccc4OC)CC3)n2)c1 54274330 CLNIRJPLWWEHTI-UHFFFAOYSA-N 451.531 2.545 0 40 JFAB CC1=N/C(=C/c2cc(I)c(O)c(I)c2)C(=O)O1 59484384 QUMQSTHMTKOTBD-RUDMXATFSA-N 454.989 2.918 0 40 JFAB COc1ccccc1N1CCN(C[C@H](CC(=O)Nc2cccc(NC(C)=O)c2)C(=O)O)CC1 71285626 UFMVHDFXLZGNQX-SFHVURJKSA-N 454.527 2.505 0 40 JFAB Cc1cccc(CN2CCN(C(=O)CN3CCC(NC(=O)NC4CCCCC4)CC3)CC2)c1 71823355 NKPKADVIMYIGML-UHFFFAOYSA-N 455.647 2.736 0 40 JFAB CN1[C@@H](CCC(=O)NCc2cccs2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1cccc(Cl)c1 96536595 FYKOLSQALILQJH-DWLFOUALSA-N 461.031 2.871 0 40 JFAB biogenic,in-vitro COc1ccc(Cl)cc1NC(=O)[C@@H]1CC(=O)Nc2[nH]c(N3C[C@@H](C)C[C@H](C)C3)nc(=O)c21 139074087 UYOVUKWBGPHMJY-SGMGOOAPSA-N 459.934 2.979 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 223388078 UXIGAVHEPWOQES-FQEVSTJZSA-N 482.002 2.668 0 40 JFAB CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 223538913 SSBIMVIJDWUSQF-LJQANCHMSA-N 477.602 2.968 0 40 JFAB Cc1ccc(CN(CC(=O)Nc2ccccc2C(=O)NCc2cccnc2)S(C)(=O)=O)cc1 225604171 UUJZTWKJVXVJFR-UHFFFAOYSA-N 466.563 2.720 0 40 JFAB CNC(=O)c1cccc([C@@H]2CN(C(=O)C3(C)CCN(C(=O)c4ccccc4)CC3)CCN2C)c1 257277366 NXSABPHAOXWARI-QHCPKHFHSA-N 462.594 2.804 0 40 JFAB CN(Cc1ccc(OCCCN2CCCC2=O)cc1)C[C@@]1(O)CCN(c2ccc(F)cn2)C1 257300856 RVYGYQYPNXFMAF-VWLOTQADSA-N 456.562 2.685 0 40 JFAB COc1ccc(N([C@H](C)C(=O)NCc2ccccc2CN2CCCC2)S(C)(=O)=O)cc1OC 260892669 CNDRJPOJNQUFIE-GOSISDBHSA-N 475.611 2.771 0 40 JFAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(OC)c(OC)c3)C2)c1 408560854 QJHFLSGDRSICHD-HNNXBMFYSA-N 464.540 2.760 0 40 JFAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1C 408625352 SEYDXPBAEPYZSS-OGECGYFKSA-N 471.623 2.918 0 40 JFAB CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccccc3O)c2=O)=N[C@H]1c1ccc(O)c(OCC)c1 408732441 RLPIGRHLVGMZCO-WLJFKGHSSA-N 480.542 2.717 0 40 JFAB CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccccc4)c(=O)n32)cc1OCC 408933718 KIUXIEWEGYDFHD-YRUATGHUSA-N 464.543 2.816 0 40 JFAB Cc1cccc(C)c1OCC(=O)NCc1nnc(SCC(=O)Nc2ccccc2F)n1C 409057643 KMQFBAFOSCMDET-UHFFFAOYSA-N 457.531 2.997 0 40 JFAB COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(N(C)C)cc3)[C@H]2c2ccc(OC)cc2)cc1 409059538 RXTWSFKMBGXAGJ-RPBOFIJWSA-O 473.553 2.786 0 40 JFAB COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccccc3OC)[C@@H]2c2ccc(OC)cc2)cc1 409059896 YIVULXXTBZFBRT-LEMNDLQOSA-O 460.510 2.729 0 40 JFAB CC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OCc1ccccc1 575416556 CUNHAOCCNANNHX-ZFXZZAOISA-N 485.533 2.513 0 40 JFAB in-vitro OC1(CN2CCOC[C@](O)(COc3ccc(F)c(F)c3)C2)CCN(c2ccccc2F)CC1 585282146 HOVRTPHNGJGFEP-DEOSSOPVSA-N 466.500 2.578 0 40 JFAB CN(Cc1ccccc1)C(=O)C[C@]1(COc2ccc(Cl)cc2)CN(C(=O)Cn2cncn2)CCO1 585286853 RPYXNNKXXPWDHE-RUZDIDTESA-N 497.983 2.657 0 40 JFAB CCCSc1nc2cc(C(=O)OC)ccc2c(=O)n1NC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1 1889257066 SIIJOLSXKPZBBH-GOSISDBHSA-N 494.573 2.804 0 40 JFAB CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)COc4ccccc4)CC3)cc21 1255298 QNFBTAWHZKLQND-UHFFFAOYSA-N 453.470 2.586 0 40 JFAB CCOC(=O)N[C@](Nc1ccc([C@@](O)(C(=O)OC)C(F)(F)F)cc1)(C(=O)OCC)C(F)(F)F 4047830 YOVSDANCGBAGDF-HZPDHXFCSA-N 490.353 2.589 0 40 JFAB Cc1cc(NC(=O)CCC(=O)N(C[C@@H]2CCCO2)[C@@H](C(=O)NC2CCCC2)c2cccnc2)no1 8673019 VZSODILOJVVEDC-GBXCKJPGSA-N 483.569 2.904 0 40 JFAB O=C(Nc1ccc2c(c1)OCCCO2)c1cccc(S(=O)(=O)Nc2cccc(-n3cnnn3)c2)c1 8703977 PCFQDTIVLXQGRY-UHFFFAOYSA-N 492.517 2.877 0 40 JFAB CC(=O)N1CCc2cc(C(=O)[C@H](C)OC(=O)CCNS(=O)(=O)c3cc(C)ccc3C)ccc21 8853061 BZHHKEITMSENAD-KRWDZBQOSA-N 472.563 2.695 0 40 JFAB Cn1c(=O)c2c(nc(SCCN3CCCCC3)n2Cc2cccc(Br)c2)n(C)c1=O 9468304 FYOSERBBRJETOO-UHFFFAOYSA-N 492.443 2.823 0 40 JFAB CSCC[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NCCc1ccc(Cl)cc1 9492426 NVHVPUDLWMVTQZ-GOSISDBHSA-N 485.027 2.870 0 40 JFAB CCc1cc2c(SCC(=O)N(C[C@@H]3CCCO3)[C@H]3CCS(=O)(=O)C3)ncnc2s1 9633671 CSNCQQQHVRVYIQ-KBPBESRZSA-N 455.627 2.541 0 40 JFAB CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OS(=O)(=O)c1cc(Cl)ccc1OC 9761715 SDGSDHNHVKJOCI-UHFFFAOYSA-N 464.883 2.839 0 40 JFAB COc1ccc(C)cc1-n1ccn(CC(=O)Nc2ccc(Br)cc2F)c(=O)c1=O 9808696 PYKRUWHLIWTBHR-UHFFFAOYSA-N 462.275 2.857 0 40 JFAB O=C(NCC(=O)N1CCC(NS(=O)(=O)c2cccs2)CC1)c1ccc(Cl)c(Cl)c1 9853714 DWNYZPUSJUWXQA-UHFFFAOYSA-N 476.407 2.754 0 40 JFAB CCOC(=O)c1c(NC(=O)COC(=O)Cn2cc(C(F)(F)F)ccc2=O)sc2c1CCC2 9882819 VBWYDNLWRDDNHC-UHFFFAOYSA-N 472.441 2.776 0 40 JFAB Cn1ccnc1[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccccc1 12529841 RYGISPNINUROHC-FQEVSTJZSA-N 474.970 2.614 0 40 JFAB O=C(CN1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1)Nc1ccc(N2CCCC2)cc1 12556334 RCKCKFFQJORHPD-UHFFFAOYSA-N 464.538 2.510 0 40 JFAB CN(C)S(=O)(=O)c1cccc(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c1 12676688 DQPLBHXINZQVOF-UHFFFAOYSA-N 460.581 2.685 0 40 JFAB CCOC(=O)N1CCC(NC(=O)C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)CC1 12926715 IBQVKUIXSGCYLO-UHFFFAOYSA-N 491.532 2.843 0 40 JFAB COc1cc(CN2CCN(S(=O)(=O)c3c(C)noc3C)CC2)c(OC)cc1Br 13007516 XRDPUZZPBFKIPS-UHFFFAOYSA-N 474.377 2.578 0 40 JFAB COc1ccc(NC(=O)CSC(=S)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c(OC)c1 13572314 FEICQDUVRZUCRI-CABCVRRESA-N 459.593 2.941 0 40 JFAB COc1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1S(=O)(=O)Nc1ccc(N2CCCC2)cc1 13691900 ANWOFNQQUOZXMT-UHFFFAOYSA-N 493.607 2.799 0 40 JFAB O=C(NCC(=O)N1CCC[C@@H](C(=O)NCCc2c[nH]c3ccc(F)cc23)C1)c1ccccc1 13728587 FGPALECFFZQMQO-LJQANCHMSA-N 450.514 2.634 0 40 JFAB COc1ccc([C@H]2CCCN2C(=O)CNC(=O)c2ccc(N3CCCC3=O)cc2)c(OC)c1 14235246 BQORIRIHCXTHDW-OAQYLSRUSA-N 451.523 2.924 0 40 JFAB CCn1cnc2c1c(=O)n(CC(=O)Nc1ccc(C(=O)OC(C)C)cc1)c(=O)n2Cc1ccccc1 14421227 RFZCYQVIIZTHMO-UHFFFAOYSA-N 489.532 2.632 0 40 JFAB Cc1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3nccnc32)cc1Cl 16841564 JLJJMGGHJNNDHF-UHFFFAOYSA-N 453.861 2.741 0 40 JFAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N3[C@@H](C)CCC[C@H]3C)n2N)c1 17747912 WISBLEFEOXBZLA-IYBDPMFKSA-N 480.660 2.571 0 40 JFAB COc1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCN2CCOCC2)cc1OC 20308146 SFBYCUWGDKOBTL-QFIPXVFZSA-N 468.481 2.827 0 40 JFAB O=C([C@H]1COc2ccccc2O1)N1CCN([C@@H]2CC(=O)N(c3cc(Cl)cc(Cl)c3)C2=O)CC1 22748289 FLFHCZZAFBFTLF-YLJYHZDGSA-N 490.343 2.610 0 40 JFAB CN(C)S(=O)(=O)c1ccc(NC(=O)COc2cccc(I)c2)cc1 23053484 URPDHAOGPSGXKS-UHFFFAOYSA-N 460.293 2.559 0 40 JFAB COc1ccc([C@@H](NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)c2nccn2C)cc1 24025931 DEWFDSYJCIGGRU-YLJYHZDGSA-N 474.608 2.797 0 40 JFAB CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1 33397897 YRRKGEJDIAXGHL-GOSISDBHSA-N 473.530 2.640 0 40 JFAB C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N/OCC(=O)N5C[C@H](O)C[C@@H]5C(=O)O)CC[C@@]43C)[C@@H]1CC[C@@H]2O 35361220 YTQVCBMLJUWKIU-VHUPRPOMSA-N 474.598 2.729 0 40 JFAB COc1ccc(CCNC(=O)CCn2cnc3c([nH]c4cc(OC)c(OC)cc43)c2=O)cc1OC 35424257 KPOABICEVMRADM-UHFFFAOYSA-N 480.521 2.661 0 40 JFAB CCOc1ccc(-n2nnc3c(=O)n(Cc4nc(-c5ccc(OCC)c(OC)c5)no4)cnc32)cc1 44166627 DRKWQZVIQPSFEZ-UHFFFAOYSA-N 489.492 2.882 0 40 JFAB CNC(=O)c1ccn(-c2ccc(NC(=O)[C@@H](NC(=O)c3c(F)cccc3F)C(C)C)cc2)n1 58172133 IHOPEOCQNHCEOT-FQEVSTJZSA-N 455.465 2.903 0 40 JFAB O=C(NCc1cccc(CN2CCOCC2)c1)c1cccc(S(=O)(=O)NC2CCCC2)c1 70010515 DNQIIJVSYFMSSO-UHFFFAOYSA-N 457.596 2.670 0 40 JFAB Cc1ccc(/C=c2\s/c(=C/C(=O)C(C)(C)C)n(CC(=O)Nc3ccc4c(c3)OCCO4)c2=O)s1 96838985 RVQANGRMKHRKDW-SWZQWKNLSA-N 498.626 2.914 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 222461702 GXZPQEKANNUNKF-KRWDZBQOSA-N 466.003 2.886 0 40 JFAB CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 222890343 QTGKIZHUEJOEAY-HNNXBMFYSA-N 486.421 2.965 0 40 JFAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 223254487 BWTLHVHEAPUACA-GOSISDBHSA-N 493.601 2.934 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 224336290 DSDKPGLXGLRASV-OAQYLSRUSA-N 495.045 2.896 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 224727271 QBLQNIKRXXQOIL-QGZVFWFLSA-N 481.565 2.983 0 40 JFAB Cc1sc(NC(=O)CN2C[C@@H](O)[C@H](Oc3cccc(C(=O)O)c3)C2)nc1-c1ccccc1 257311061 UHUCCWLGVVXUOM-RTBURBONSA-N 453.520 2.879 0 40 JFAB CCCc1cc(C(=O)N2CC[C@H](Oc3ccc(F)cc3)[C@@H](CC(=O)N3CCN(C)CC3)C2)no1 257336980 YQWSPLXGLGYFDQ-MBSDFSHPSA-N 472.561 2.840 0 40 JFAB COc1ccc(CN(C)[C@H]2CN(Cc3ccc(OCCCN(C)C)c(OC)c3)C[C@@H]2O)cc1 257341278 ZJQRQRYUWVZAGO-ZEQRLZLVSA-N 457.615 2.711 0 40 JFAB COC(=O)c1c(NC(=O)CN(c2cc(C)ccc2OC)S(C)(=O)=O)sc2c1CCC2 408624734 UCEYWVVNDYQZDE-UHFFFAOYSA-N 452.554 2.745 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(=O)O)cc3)c(=O)n2[C@H]1c1ccc(C)cc1 408829391 NUYYGOXYPOBAMK-YMFQVDJJSA-N 462.527 2.805 0 40 JFAB COc1cc([C@H](CC(=O)NCCCc2nnc3ccccn23)c2oc(C)cc(=O)c2O)ccc1O 524729961 PMJKEJXZKFCSMC-KRWDZBQOSA-N 478.505 2.682 0 40 JFAB biogenic O=C(C[C@@H]1NC(=O)c2ccccc2NC1=O)NCCn1ccc2cc(Br)ccc21 524733591 XEWIDMYAJZWPEP-KRWDZBQOSA-N 455.312 2.661 0 40 JFAB CC(C)C(=O)N1CCCCCCCN(C(=O)[C@H]2CN(S(C)(=O)=O)CCO2)Cc2ccccc21 643587629 JJMHNLBOWDBLEQ-JOCHJYFZSA-N 479.643 2.629 0 40 JFAB COc1ccc(N(CC(=O)NC2CCCC2)C(=O)Cn2nnc(-c3cccs3)n2)cc1OC 887188 PNSXYFUNMOOQTG-UHFFFAOYSA-N 470.555 2.511 0 40 JFAB O=C(CN1C(=O)c2ccccc2S1(=O)=O)N[C@@H](Nc1ccccc1F)C(Cl)(Cl)Cl 956022 NXWDHSITKLKCJZ-MRXNPFEDSA-N 480.732 2.895 0 40 JFAB Cc1cc2cc(CN(C[C@H]3COCCO3)S(=O)(=O)c3ccccc3F)c(=O)[nH]c2cc1C 1335257 BZTHWVPKXDQAMV-IBGZPJMESA-N 460.527 2.890 0 40 JFAB COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3cccc(C)c3)[nH]c2=O)cc1OC 2712599 RFKYHDYNIOLCET-UHFFFAOYSA-N 469.523 2.661 0 40 JFAB CCn1c(SCC(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)nc2ccccc2c1=O 4144494 BWJUGWKVFVQGGW-SFHVURJKSA-N 471.604 2.724 0 40 JFAB CCCCCn1c(=O)[nH]c2cc(C(=O)NCCCN3CCN(c4ccccc4F)CC3)ccc2c1=O 4766376 RAZLUUIGSZGQDI-UHFFFAOYSA-N 495.599 2.961 0 40 JFAB CN(Cc1ccccc1)Cc1cn(C[C@H]2C[C@H]3CCN2C[C@@H]3C(=O)Nc2nccs2)nn1 8297754 WQQRPGRMJZWHEN-NRSPTQNISA-N 451.600 2.716 0 40 JFAB biogenic,in-vitro O=c1c(Cl)c(N2CCN(Cc3ccc4c(c3)OCO4)CC2)cnn1-c1nc2ccccc2[nH]1 8973077 WUSKNQFPTJWRBS-UHFFFAOYSA-N 464.913 2.813 0 40 JFAB Cc1cccc(OCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCN(C)CC2)c1 9127336 JJUWCOGINQCIMU-UHFFFAOYSA-N 486.638 2.939 0 40 JFAB CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1 9207576 OAUAKWWIYRTGBU-UHFFFAOYSA-N 497.621 2.657 0 40 JFAB Cc1cccn2c(=O)c3c(nc12)N1CCCCC[C@@H]1[C@@]1(C3)C(=O)NC(=O)N(CCc2ccccc2)C1=O 9232874 WMHVKQLNUFTBJG-PIKZIKFNSA-N 499.571 2.616 0 40 JFAB COc1ccc(-c2ccc(=O)n(CCNC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)n2)cc1 9660871 KPWIHMRVBSFTDK-UHFFFAOYSA-N 496.589 2.524 0 40 JFAB CC(C)N(Cc1nnc(-c2ccccc2Cl)o1)C(=O)C1=CC=CN2CCS(=O)(=O)N=C12 9672129 AYFMATIMSFGFJA-UHFFFAOYSA-N 461.931 2.625 0 40 JFAB CC(C)CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Cl)c(Cl)c2)CC1 9714460 RYDDSLNWOXKNBW-UHFFFAOYSA-N 465.385 2.556 0 40 JFAB C[C@@H](Sc1nnc(N2CCOCC2)n1Cc1ccccc1)C(=O)N1CCN(c2ccccc2)CC1 9847490 VSTFYVCQBFMONV-OAQYLSRUSA-N 492.649 2.992 0 40 JFAB COCCN1C(=O)N(c2cccc(OC)c2)C(=O)[C@H]1CC(=O)Nc1cc(OC)cc(OC)c1 9934318 GMARETKYIOSGBP-HXUWFJFHSA-N 457.483 2.525 0 40 JFAB COc1ccc(OC)c(N2CCn3c2nc2c3c(=O)n(C/C=C/c3ccccc3)c(=O)n2C)c1 10102829 WWPPCZLCNVWSRM-JXMROGBWSA-N 459.506 2.779 0 40 JFAB COc1ccc(C)cc1S(=O)(=O)N1c2ccc(S(=O)(=O)N3CCCC3)cc2C[C@H]1C 10119272 ZKHQRQKXGFYAGO-MRXNPFEDSA-N 450.582 2.928 0 40 JFAB COc1cc2c(cc1OC)CN(S(=O)(=O)CCNC(=O)c1ccc(OC(C)C)cc1)CC2 10705377 FUMUZKFZYKNSFJ-UHFFFAOYSA-N 462.568 2.609 0 40 JFAB CCCc1cc(O)nc(SCC(=O)N2CCCc3cc(S(=O)(=O)N4CCCC4)ccc32)n1 12807924 AJXHBTCYUOYDND-UHFFFAOYSA-N 476.624 2.991 0 40 JFAB CCN(C(=O)COC(=O)c1c(NC(=O)C(C)(C)C)sc(C)c1C)[C@H]1CCS(=O)(=O)C1 12917422 NQJGQVBYCMCJKT-AWEZNQCLSA-N 458.602 2.542 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCN([C@H](C)C(=O)NC34CC5CC(CC(C5)C3)C4)CC2)cc1 12975645 YECRBCWMFPSASX-YHLJFGAHSA-N 475.655 2.865 0 40 JFAB NS(=O)(=O)c1cc(Cl)c(NC(=O)COC(=O)Cc2c[nH]c3ccccc23)c(Cl)c1 13100522 WNYXPCTXBPQZKG-UHFFFAOYSA-N 456.307 2.847 0 40 JFAB COc1ccc([C@H](CNC(=O)[C@@H]2CC(=O)N(Cc3ccc(C)cc3)C2)N2CCOCC2)cc1 14014710 FYFMNSBQILFVBV-VWNXMTODSA-N 451.567 2.542 0 40 JFAB CCOC(=O)C1CCN(CC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)CC1 14066494 YBQJABGNKBFXCP-UHFFFAOYSA-N 472.007 2.728 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NC[C@H](c3ccco3)N3CCCC3)C2)cc1 14254438 ITTIWIKMQXEHGY-GHTZIAJQSA-N 461.584 2.642 0 40 JFAB Cc1cc(C)n(-c2ccc(C(=O)Nc3ccc(F)c(S(=O)(=O)N4CCOCC4)c3)cc2)n1 14700141 FZRFUEZEIUGFBY-UHFFFAOYSA-N 458.515 2.901 0 40 JFAB CCN(CC(=O)N1CCN(c2cccc(C)c2C)CC1)S(=O)(=O)c1ccc(OC)c(C)c1 19929953 LZZBSSNITLSEGD-UHFFFAOYSA-N 459.612 2.980 0 40 JFAB Cc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCCN4CCOCC4)CC(=O)N32)cc1 20411534 CRNYFUWRNUEGKU-RPLLCQBOSA-N 472.589 2.884 0 40 JFAB biogenic O=C(NCc1ccc(N2CCOCC2)nc1)c1ccc(Cl)c(S(=O)(=O)NCc2ccco2)c1 22993822 BPFUPAGHJOSILA-UHFFFAOYSA-N 490.969 2.573 0 40 JFAB CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)Nc3ccccc3F)CC2)cc1 24753382 HHGGKGPKFBRBGC-INIZCTEOSA-N 476.526 2.999 0 40 JFAB C[C@@H]1CN(S(=O)(=O)N2CCN(c3nc(-c4ccccc4)c4ccccc4n3)CC2)C[C@@H](C)O1 26776626 YHELUFIHGMBKNG-RTBURBONSA-N 467.595 2.773 0 40 JFAB CC(C)Cn1c(SCC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)nnc1N1CCOCC1 29503624 AJTFXFLOWXIUGX-UHFFFAOYSA-N 486.642 2.740 0 40 JFAB COc1cc2ncn(CCC(=O)N3CCC(O)(c4ccc(Cl)cc4)CC3)c(=O)c2cc1OC 32088253 UDYLOCQELHFPMS-UHFFFAOYSA-N 471.941 2.967 0 40 JFAB CCOC(=O)C1=C(CSc2nnnn2Cc2cccs2)NC(=O)N[C@@H]1c1ccccc1 32797415 KRLRMNVBVHZOLI-QGZVFWFLSA-N 456.553 2.746 0 40 JFAB CN(CC(=O)N(CCC(N)=O)Cc1ccccc1)[C@H]1c2cc(Cl)cc(Cl)c2C[C@@H]1O 32911845 BWNBJACJEBNPBA-UGKGYDQZSA-N 450.366 2.788 0 40 JFAB COC(=O)c1c(NC(=O)CSc2nnc([C@H]3CCCO3)n2N)sc2c1CC[C@H](C)C2 32946416 QFILREHVAQSTBX-CMPLNLGQSA-N 451.574 2.547 0 40 JFAB Cc1noc(C)c1COc1ccc(C(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)cc1 32983230 ZFTPLFRICCNTRY-XMMPIXPASA-N 477.517 2.995 0 40 JFAB CCc1nnc(-n2ccc3c(nnc4c(-c5ccc(Br)cc5)c(C)nn43)c2=O)[nH]1 40372820 ISIKKUFFYCHZGU-UHFFFAOYSA-N 451.288 2.847 0 40 JFAB Cc1ccc(C)c(NC(=O)Cn2cnc3nc(N4CCC(C(=O)NC5CC5)CC4)sc3c2=O)c1 65101376 AMLCKOPLWBYNIB-UHFFFAOYSA-N 480.594 2.604 0 40 JFAB CCOC(=O)N1CCN(C(=O)[C@H]2c3ccccc3C(=O)N(C)[C@@H]2c2ccc3c(c2)OCO3)CC1 95480075 HNQHVWQOONRYST-FCHUYYIVSA-N 465.506 2.627 0 40 JFAB C[C@@H](NC(=O)CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1)c1ccccc1 101489004 PZIRYQMVBUHIEU-SBHAEUEKSA-N 457.596 2.765 0 40 JFAB CC(=O)N1c2ccc(S(=O)(=O)NC[C@H](c3cccc(C)c3)N3CCOCC3)cc2C[C@H]1C 106266974 YIAMHZMGCFQUIR-HOYKHHGWSA-N 457.596 2.644 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)NCC1(c2ccccc2)CCOCC1 222798231 SHZHEWASTNOVCR-UHFFFAOYSA-N 458.580 2.958 0 40 JFAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 222875230 TXAQBCKTAHBMBY-JOCHJYFZSA-N 493.601 2.932 0 40 JFAB O=C(Nc1nnc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)s1)c1ccccc1Cl 223210140 SSLKUABKDLMJFP-UHFFFAOYSA-N 477.999 2.950 0 40 JFAB CC(C)(C)C(=O)Nc1nnc(S(=O)(=O)Nc2ccc(I)cc2)s1 224184269 GAKZIYYQOBLQTC-UHFFFAOYSA-N 466.326 2.928 0 40 JFAB Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(I)c1 225014051 TTXPOAULVUJDDB-UHFFFAOYSA-N 486.331 2.873 0 40 JFAB COc1cccc(CN(C(=O)CN(c2cccc(F)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1 225658166 LXICQRSOSBBEPE-KRWDZBQOSA-N 479.574 2.542 0 40 JFAB CCN(CC(=O)N(C)Cc1cc(OC)c(OC)c(OC)c1)S(=O)(=O)c1ccc(F)cc1 226056078 HNMNQMSHBHKGRG-UHFFFAOYSA-N 454.520 2.521 0 40 JFAB CCCCOC(=O)c1ccc(NC(=O)[C@@H](C)NS(=O)(=O)c2ccc(OC)c(OC)c2)cc1 408584935 WTTXTASRTWEZQQ-OAHLLOKOSA-N 464.540 2.966 0 40 JFAB CCOC(=O)Nc1cc(S(=O)(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)ccc1OC 408585028 AUQCTRVGWSKFTE-UHFFFAOYSA-N 466.468 2.638 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(O)c3)c(=O)n2[C@H]1c1ccc(OCC)cc1 408974979 HBTJTLRZKYEKHG-PZHBDVNGSA-N 464.543 2.903 0 40 JFAB Cc1cnc(Nc2cccc(C3CCN(C(=O)[C@H]4[C@@H](C(=O)NCCO)[C@H]5C=C[C@H]4C5)CC3)n2)s1 585262558 FBXSMNMQLXORFC-YHDSQAASSA-N 481.622 2.843 0 40 JFAB CC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)COCC(=O)O)Cc3ccccc31)N2CC1CC1 643578312 PRMLFXHSUIDNKP-YADHBBJMSA-N 457.571 2.506 0 40 JFAB Cc1ccc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(F)cc2)cc1 798882 FSPNRYWOOZEKQT-UHFFFAOYSA-N 467.526 2.660 0 40 JFAB CCOC(=O)N1CCN(C(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)CC1 893952 MBEGGPXRPNBVLB-UHFFFAOYSA-N 465.959 2.836 0 40 JFAB COc1cc2oc(=O)c(CC(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)c(C)c2cc1OC 2131258 ZQPXALIMOWAZQU-LJQANCHMSA-N 480.473 2.660 0 40 JFAB biogenic O=C(OCc1cc(=O)n2cc(Br)ccc2n1)c1cccc(S(=O)(=O)N2CCCC2)c1 2657418 KKFGWZPAXRKQFX-UHFFFAOYSA-N 492.351 2.599 0 40 JFAB COc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccccc3)c(O)n2)c(OC)c1 2691775 JICXPJTYOBIHDI-UHFFFAOYSA-N 461.521 2.763 0 40 JFAB O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)Nc1c(Cl)cccc1Cl 3319289 VHMHRKILHPYWSM-UHFFFAOYSA-N 491.324 2.949 0 40 JFAB COc1ccc(S(=O)(=O)n2c(=O)n(S(=O)(=O)c3ccc(OC)cc3)c3cc(C)ccc32)cc1 3646901 YRIWZYSUDMMERG-UHFFFAOYSA-N 488.543 2.603 0 40 JFAB CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccco2)cc1 6822084 RLHZYLJDAVOZOG-JXFKEZNVSA-N 497.577 2.663 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)cc3)c(=O)n2[C@H]1c1cc(OC)ccc1OC 8443576 VECZHXMQKNFYAF-PZDOZLBDSA-N 480.542 2.521 0 40 JFAB CCOC(=O)c1ccc(NC(=O)[C@H]2C[C@H]([C@@H](C)O)N[C@]23C(=O)Nc2c(C)cc(C)cc23)cc1 8994445 VLLZQAAEDQPPCC-NLJLEJFHSA-N 451.523 2.625 0 40 JFAB biogenic CCSc1nnc(SCC(=O)NCCN2C(=O)S/C(=C\c3cccnc3)C2=O)s1 9157708 KLNMIRAHEJBUGK-WQLSENKSSA-N 467.623 2.990 0 40 JFAB CCOc1ccc(N2C[C@H](O)Cn3c2nc2c3c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2C)cc1 9210315 SQOWULRKGGCFIO-SFHVURJKSA-N 481.940 2.510 0 40 JFAB CC(C)[C@@H](NC(=O)CNS(=O)(=O)c1ccc2c(c1)OCCCO2)c1nc2ccccc2[nH]1 9467462 LIGCFXNLKOTWJZ-OAQYLSRUSA-N 458.540 2.516 0 40 JFAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)N[C@@H]1CCCc2ccccc21 9493012 VBXRMKCBOBFKOV-BYGNXNDRSA-N 491.997 2.955 0 40 JFAB COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)cc1S(N)(=O)=O 9509229 ZLLDSHWMQKCYSC-UHFFFAOYSA-N 495.623 2.505 0 40 JFAB CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)NCc2ccc(C)cc2)c2ccccc21 9519605 QQSJYVHAHLIQRD-UHFFFAOYSA-N 455.580 2.908 0 40 JFAB CS(=O)(=O)c1ccc(-c2csc(NC(=O)[C@@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)n2)cc1 9620212 CWMTUCTVTHDNPO-OAHLLOKOSA-N 499.570 2.976 0 40 JFAB NS(=O)(=O)c1ccc(CCNC(=O)CN2CCc3sccc3[C@@H]2c2ccccc2)cc1 9663431 HAPDWSKDAZXRBJ-QHCPKHFHSA-N 455.605 2.702 0 40 JFAB O=C([C@@H]1CC(=O)N(c2ccccc2F)C1)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1 10213607 OZYHBEUVUUDYLO-CQSZACIVSA-N 483.924 2.504 0 40 JFAB CCOc1ccccc1-n1c(C)c(C)n2c3c(=O)n(CCN4CCCCC4)c(=O)n(C)c3nc12 10271891 SOQCBDSMXYOOHP-UHFFFAOYSA-N 464.570 2.640 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N[C@H](c2ccc(Cl)cc2)c2nccn2C)CC1 12547825 RORAOGWWENDPIY-LJQANCHMSA-N 492.001 2.985 0 40 JFAB C[C@H](OC(=O)c1n[nH]c2ccccc12)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 12628727 LGCLSGLXOLAZBP-HNNXBMFYSA-N 456.524 2.922 0 40 JFAB COc1cccc(N(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)[C@@H](C)C(=O)NC2CCCC2)c1 12701600 UDRNZZDQYMCKRD-INIZCTEOSA-N 466.517 2.968 0 40 JFAB Cc1ccc(NCC(=O)Nc2ccc(N3CCCC3)cc2)cc1S(=O)(=O)N1CCOCC1 12780970 XFHDCKXYKBQCED-UHFFFAOYSA-N 458.584 2.667 0 40 JFAB COC(=O)C[C@H](NC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)c1ccccc1 12918377 BNBBOBCZFHZLCE-INIZCTEOSA-N 476.459 2.780 0 40 JFAB CCOc1cc([C@H]2NC(=O)N[C@](O)(C(F)(F)F)[C@@H]2C(=O)c2ccc(OC)cc2)ccc1O 13116488 KGUWKAPJHDUIMD-SQGPQFPESA-N 454.401 2.903 0 40 JFAB COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2CCO[C@@H]3c2ccc(OC)c(OC)c2)cc1 13575456 HJPGRRYTFCOMCQ-XMMPIXPASA-N 477.517 2.851 0 40 JFAB COC(=O)C[C@@H](NC(=O)C1=NN(c2cccc(C)c2)C(=O)CC1)c1ccc(OC)c(OC)c1 16104928 LWJVDWYOZYXQBK-LJQANCHMSA-N 453.495 2.916 0 40 JFAB COc1ccc(S(=O)(=O)[C@H](CNC(=O)CN2C(=O)c3ccccc3C2=O)c2cccs2)cc1 16954356 FPSYUMUDSVKNNY-HXUWFJFHSA-N 484.555 2.684 0 40 JFAB CCS(=O)(=O)N1CCc2cc(C(=O)COC(=O)c3ccc(CNC(=O)NC(C)C)cc3)ccc21 19298782 UEJUFDTYMOQBKD-UHFFFAOYSA-N 487.578 2.646 0 40 JFAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccccc3OC)CC2)N[C@@H]1c1ccc(C)cc1 20674574 HAZRJMKGHAFPTL-FGZHOGPDSA-N 450.539 2.532 0 40 JFAB CCOC(=O)N1CCN(C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2c(C)cc(C)cc2C)CC1 22246554 PSPYMGCFJLACKI-JOCHJYFZSA-N 487.622 2.802 0 40 JFAB COC(=O)C1=C(C)N=c2s/c(=C\c3cccc(O)c3)c(=O)n2[C@@H]1c1ccccc1OC(C)C 22573817 OYCKPKLSMKVICO-VLOXRPPESA-N 464.543 2.901 0 40 JFAB COc1ccc([C@@H]2CCCN2CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(OC)c1 23820226 SLCPRLOPODMZDT-QFIPXVFZSA-N 467.566 2.914 0 40 JFAB COc1cc(C(=O)N(C)Cc2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2C)ccc1OC(F)F 24067778 GHIMVNGJGCKXOE-OAHLLOKOSA-N 457.499 2.742 0 40 JFAB C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CN3C(=O)CCOc4ccccc43)cc2)C1 24756568 PLESNKPNWWXXCN-KRWDZBQOSA-N 457.552 2.861 0 40 JFAB Cc1ccc(S(=O)(=O)Cn2nnnc2[C@@H](c2ccccn2)N2CCN(c3ccccc3)CC2)cc1 26438992 GGTZZHXLWIJQOL-XMMPIXPASA-N 489.605 2.720 0 40 JFAB Cc1cc(NC(=O)CN2CCN(C(=O)[C@@H]3CCCN(C(=O)c4cccc5ccccc45)C3)CC2)no1 29583029 URZJMJKVSAWITG-OAQYLSRUSA-N 489.576 2.771 0 40 JFAB CCN1CCN(c2ccccc2NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)CC1 32504756 MMMGMLMQJAFQRK-UHFFFAOYSA-N 450.992 2.985 0 40 JFAB C[C@@]12CCC(=O)N1[C@@H](C(=O)NCCN1C(=O)S/C(=C\c3ccccc3Cl)C1=O)CS2 32990981 XZZGSDICZHXPAY-DJSZKADPSA-N 465.984 2.947 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCO4)CC2)cc1C 35362502 BZINCVSJUZFTMR-HSZRJFAPSA-N 499.633 2.745 0 40 JFAB COc1ccc2c(c1)c([C@@H](C(=O)O)N1CCN(C(=O)OC(C)(C)C)CC1)cn2CCC(=O)O 36352793 LACDDPIVJQFDKL-FQEVSTJZSA-N 461.515 2.803 0 40 JFAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCc2ccncc2)cc1OC 59444202 BVOYBYHTLSMFQA-UHFFFAOYSA-N 469.563 2.649 0 40 JFAB COc1ccc(-c2noc(-c3cccn(CC(=O)NCCc4ccccc4)c3=O)n2)cc1OC 64998820 FJWDKLYYKAEKQR-UHFFFAOYSA-N 460.490 2.941 0 40 JFAB C[C@H](C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)N1CCN(C(=O)c2ccco2)CC1 96888426 FJDSTUPQRVRMAS-MRXNPFEDSA-N 480.487 2.920 0 40 JFAB CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O 222899111 GDHRIOSXCFFJGH-HNNXBMFYSA-N 486.421 2.965 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O 222935942 VTUXZFVCKOHFDO-LJQANCHMSA-N 496.427 2.769 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 222981896 QZPXYXXJCIMUMY-LJQANCHMSA-N 466.003 2.968 0 40 JFAB Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)NCCCN2CCc3ccccc3C2)s1 223267336 QXHSWCFDOIPZDC-UHFFFAOYSA-N 471.608 2.826 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CCCN(c2ccc(OC)cc2)S(C)(=O)=O)cc1 223537680 ZDEDOBIDWXRUDD-UHFFFAOYSA-N 497.639 2.911 0 40 JFAB CS(=O)(=O)N(CCCC(=O)NCc1ccc(CN2CCCC2)cc1)c1ccc2c(c1)OCCO2 224512818 KWJUJBNSVXWMSM-UHFFFAOYSA-N 487.622 2.916 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 224569729 KDIXMDGLMSROCU-OAQYLSRUSA-N 479.574 2.544 0 40 JFAB C[C@@H](Sc1nnc(C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)[nH]1)C(=O)O 224974988 BYYCAJALMHFYDO-SNVBAGLBSA-N 475.390 2.701 0 40 JFAB CC[C@H](NC(=O)[C@@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 225090458 RXUWTKJWWIHFLB-YJYMSZOUSA-N 474.551 2.790 0 40 JFAB COc1ccc(S(=O)(=O)N(C)CC(=O)N(C)Cc2cc(OC)c(OC)c(OC)c2)cc1Cl 226047136 LGAZSGKKOBHOOE-UHFFFAOYSA-N 486.974 2.654 0 40 JFAB CCN(CC(=O)Nc1ccc(CC(=O)N2CCCC2)cc1)S(=O)(=O)c1cc(C)ccc1OC 226055768 UFRVMGKYNHVHOI-UHFFFAOYSA-N 473.595 2.818 0 40 JFAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cccc(-c3nc(C)cc(=O)[nH]3)c2)cc1C 226058104 HLJWRCAZAOMCKI-UHFFFAOYSA-N 470.551 2.712 0 40 JFAB COC(=O)c1cccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccc(OC)cc3)n2C)c1 408596471 PYQITSDMQFXMIN-CQSZACIVSA-N 483.550 2.832 0 40 JFAB CCc1ccc(O[C@@H](C)C(=O)NCc2nnc(SCC(=O)NCCc3ccccc3)n2C)cc1 409156313 NSJNGEZWQCQMBE-SFHVURJKSA-N 481.622 2.912 0 40 JFAB COc1cc(CNC[C@]2(O)CCN(c3cc(C)ncn3)C2)ccc1OCCN1CCC(C)CC1 585274151 SPQUKKXPBQELTL-AREMUKBSSA-N 469.630 2.635 0 40 JFAB COC(=O)[C@H]1C[C@H]([C@]2(C(=O)OC)[C@H](C)CCN2C(=O)OC(C)(C)C)CN1C(=O)OC(C)(C)C 601014580 ZSUWMOZSLPLZCE-AGQHMROBSA-N 470.563 2.974 0 40 JFAB CN(C)S(=O)(=O)N1CCC(N2CCC(Oc3ncc(C(F)(F)F)cc3Cl)CC2)CC1 618257413 XFVQXPNRPIKMBQ-UHFFFAOYSA-N 470.945 2.868 0 40 JFAB CN1CCN(C(=O)CC2(COc3ccccc3)CCN(C(=O)CCCc3cn[nH]c3)CC2)CC1 2037905490 PNNSPNPQWFIVJU-UHFFFAOYSA-N 467.614 2.584 0 40 JFAB O=S(=O)(NCc1ccc2c(c1)OCO2)c1ccc(S(=O)(=O)NC2CCCCC2)cc1 1325598 PLCVVVCYNBVAID-UHFFFAOYSA-N 452.554 2.505 0 40 JFAB COc1ccc(OC)c(C(=O)COC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)c1 2651466 DNYQSHDRWVFRTQ-UHFFFAOYSA-N 459.476 2.815 0 40 JFAB C=CCn1c(=O)/c(=C/c2ccccc2Br)s/c1=C(/C#N)C(=O)NCCc1ccccc1 3374753 HQPMDIIMVFTNCH-LZGJLGATSA-N 494.414 2.720 0 40 JFAB COCCNc1nnc(SCC(=O)Nc2ccccc2I)s1 3408471 ZOAIHVYOEDBNQN-UHFFFAOYSA-N 450.327 2.932 0 40 JFAB CCCCCOc1ccc(-c2nc3s/c(=C4\C(=O)N(CC(=O)O)c5ccccc54)c(=O)n3n2)cc1 3649521 NRZCDCAXCQAFFS-MRCUWXFGSA-N 490.541 2.736 0 40 JFAB O=C(N[C@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4ccc(-c5ccccc5)cc4)n3)CO[C@H]12)N1CCOCC1 5433944 OPVPHPCHMIXHPI-CXSMSNRLSA-N 487.560 2.799 0 40 JFAB biogenic,in-vitro CCC[C@H](C(=O)NCCC(C)C)N(Cc1ccc(F)cc1)C(=O)c1snc(C(N)=O)c1N 6501461 GXQPHCXMLKJFPL-MRXNPFEDSA-N 463.579 2.937 0 40 JFAB O=C1Nc2ccc(-c3cccs3)cc2C(=O)N2CC[C@H](NS(=O)(=O)c3cccs3)[C@@H]12 8296729 TUSMSCOWCMPILV-YJBOKZPZSA-N 459.574 2.990 0 40 JFAB biogenic,in-vitro CCOc1ccc(NC(=O)CNc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)cc1 9127322 LANZVVDOSFVULO-UHFFFAOYSA-N 453.948 2.810 0 40 JFAB Cc1cccc(NC(=O)CSc2nnc(Cc3cc(=O)[nH]c(=O)[nH]3)n2-c2ccc(Cl)cc2)c1 9382074 GTFZBBQLWNCTCG-UHFFFAOYSA-N 482.953 2.927 0 40 JFAB O=C(NCc1nnc2ccccn12)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 9468160 MTXZASLSHRLRLJ-UHFFFAOYSA-N 479.518 2.621 0 40 JFAB C[C@H](c1ccccc1)N1C[C@@H](C(=O)N(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)CC1=O 9469560 PUMKZFMEGIQZQG-CTNGQTDRSA-N 464.566 2.530 0 40 JFAB COc1ccc(NC(=O)CSc2nc(C3CCCCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1 9517460 YNSIPSWPRDLEEV-UHFFFAOYSA-N 469.567 2.814 0 40 JFAB CCc1ccc(NC(=O)CSc2nc(-c3ccccc3OC)nc3c2c(=O)n(C)c(=O)n3C)cc1 9517548 AYTLWANJPDYMCG-UHFFFAOYSA-N 491.573 2.996 0 40 JFAB COc1ccc(NC(=O)CSc2nnc(NC3CCCCC3)s2)cc1S(N)(=O)=O 9544833 LQRJMSKJLSFHKR-UHFFFAOYSA-N 457.603 2.670 0 40 JFAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O 9596070 GGKJJPGRLJCGLO-HSZRJFAPSA-N 465.535 2.930 0 40 JFAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 9628044 CCVIMGRYTCQVGC-QGZVFWFLSA-N 487.578 2.925 0 40 JFAB CCn1c(CSc2nnc(NCCOC)s2)nc2cc(S(=O)(=O)N(C)C)ccc21 9645015 XRQUTFNWPZSDPN-UHFFFAOYSA-N 456.619 2.509 0 40 JFAB O=C(COc1ccccc1C(=O)NCc1ccccc1)NC(=O)NC[C@@H]1COc2ccccc2O1 9712585 SZLPXZXEOXRGQO-LJQANCHMSA-N 475.501 2.661 0 40 JFAB COC(=O)Cn1c(=O)c2c(nc3n(-c4cc(Cl)ccc4OC)c(-c4ccccc4)cn23)n(C)c1=O 9713427 DNTSWOJGGSIXDY-UHFFFAOYSA-N 493.907 2.641 0 40 JFAB O=C(c1cc2ccccc2oc1=O)N1CCN(c2ncnc3c2nnn3-c2ccc(Cl)cc2)CC1 9850010 HKOLDJMVTRFYID-UHFFFAOYSA-N 487.907 2.933 0 40 JFAB NS(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)c3ccc(-n4cccc4)cc3)CC2)cc1 9919894 YZUWKXOLIWTKST-UHFFFAOYSA-N 452.536 2.616 0 40 JFAB COc1cc(C(=O)NC(=S)NCc2ccc(-c3nn4c(C)nnc4s3)cc2)cc(OC)c1OC 10127940 QJGUVBBMVYHRCU-UHFFFAOYSA-N 498.590 2.992 0 40 JFAB O=S(=O)(NC1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)c1cccs1 10680089 SJIOSQPYYOAPOB-UHFFFAOYSA-N 454.517 2.899 0 40 JFAB Cc1ccccc1Nc1nc(N)nc(CN2C(=O)N[C@](C)(c3ccc4c(c3)OCCCO4)C2=O)n1 12552003 IAVIFZULBUBHIF-XMMPIXPASA-N 475.509 2.634 0 40 JFAB CCCCn1c(N)c(N(C(=O)CN(C)CCOc2cccc(C)c2)C2CCCC2)c(=O)[nH]c1=O 12762770 HRODXTQBEXZJHO-UHFFFAOYSA-N 471.602 2.514 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1C 12781726 HRMVLRFCOVWZOT-UHFFFAOYSA-N 465.616 2.783 0 40 JFAB CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)Cn2cnc3ccccc3c2=O)cc1 12787383 WUNIDCKQTJUMCL-UHFFFAOYSA-N 454.552 2.988 0 40 JFAB O=C(COc1ccc(F)cc1F)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 12821965 XOSXVIMJCIFFFX-UHFFFAOYSA-N 450.507 2.756 0 40 JFAB CCOC(=O)c1ccccc1NC(=O)COC(=O)[C@@H](CCSC)NC(=O)COc1ccccc1 12912763 JFAABPJWYVVCMH-HXUWFJFHSA-N 488.562 2.662 0 40 JFAB Cc1cc(NC(=O)CCC(=O)N(Cc2ccco2)[C@H](C(=O)NC[C@H]2CCCO2)c2ccncc2)no1 13150871 QQQMLAFGEUIECA-DVECYGJZSA-N 495.536 2.755 0 40 JFAB COc1ccc([C@H](c2nnnn2C[C@@H]2CCCO2)N2CCN(c3ccc(F)cc3)CC2)cc1OC 13504498 DEDYXPDSPHGVIC-XUZZJYLKSA-N 482.560 2.920 0 40 JFAB COCCNC(=O)[C@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)cc1 13509274 AQAOXYYFWWFNCK-DEOSSOPVSA-N 458.522 2.672 0 40 JFAB CCOC(=O)c1ccc(NC(=O)[C@H]2C[C@H]([C@H](C)O)N[C@]23C(=O)Nc2c(Cl)cccc23)cc1 13592310 QHZCHJSJBAKUBJ-UTYIPXEPSA-N 457.914 2.662 0 40 JFAB CC(=O)NCc1ccc(-c2csc(NC(=O)c3ccc(CCNS(C)(=O)=O)s3)n2)cc1 14120196 SZKHGUVFQXCHSK-UHFFFAOYSA-N 478.621 2.852 0 40 JFAB O=C1NCCN(C(=O)C(c2ccccc2)c2ccccc2)[C@H]1CC(=O)N1CCN(c2ccccc2)CC1 14164512 CXRPXBLQKIGIOE-SANMLTNESA-N 496.611 2.884 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(=O)O)cc3)c(=O)n2[C@@H]1c1cccs1 16682428 HUCCSZUDZVGQKO-QIPHDZALSA-N 454.529 2.558 0 40 JFAB CCc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N(CC)CC)cc2)S(C)(=O)=O)cc1 19856730 MFSUSKUZIAYQRE-UHFFFAOYSA-N 467.613 2.684 0 40 JFAB CC/C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC)=C1/C(=O)NC(=O)N(Cc2ccccc2)C1=O 20566441 FZPKGRKCKXUMSX-PGVNHDJNSA-N 474.517 2.784 0 40 JFAB Cc1cc(Cl)ccc1O[C@@H](C)C(=O)NCc1ccccc1S(=O)(=O)N1CCOCC1 21072404 WMELDYBZSKUQAI-INIZCTEOSA-N 452.960 2.753 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)N3C[C@H](C)C[C@@H](C)C3)CC2)cc1C 21611317 NDEIDCIQKWCKNJ-IAGOWNOFSA-N 450.601 2.752 0 40 JFAB O=C(NC[C@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1)C(=O)NC1CCCCC1 22851534 BQZKYRCDRWLIFK-HSZRJFAPSA-N 496.583 2.983 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(CN3C(=O)N[C@](C)(c4ccc5c(c4)CCC5)C3=O)CC2)cc1C 23882282 GCFFQHFAZOUJFU-AREMUKBSSA-N 496.633 2.523 0 40 JFAB Cc1ccc(Nc2nnc(SCCCn3c(=O)c4c(ncn4C)n(C)c3=O)s2)cc1C 24716577 VAYNCZGINGTCCR-UHFFFAOYSA-N 457.585 2.828 0 40 JFAB Cc1ccc([C@](O)(CCNC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)C(F)(F)F)o1 26289133 CWKOFTHXEFJXMQ-LJQANCHMSA-N 493.479 2.583 0 40 JFAB O=C(CN1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)N[C@@H]1CCOc2ccccc21 36397747 BOAFQSLLJKXFDT-GOSISDBHSA-N 484.405 2.940 0 40 JFAB C[C@@H](NC(=O)CN1C[C@H](C(=O)N2CCCCC2)Oc2ccccc21)c1ccc2c(c1)OCCO2 39992494 FWVDYFNQWJKEFP-HOYKHHGWSA-N 465.550 2.915 0 40 JFAB C[C@@H](OC(=O)c1ccc(CCNS(C)(=O)=O)s1)C(=O)Nc1ccc(OC(F)(F)F)cc1 40012702 CCIQPEDAJSZVJW-LLVKDONJSA-N 480.486 2.922 0 40 JFAB CCOC(=O)C1CCN([C@@H](c2cc3cc(C)cc(C)c3[nH]c2=O)c2nnnn2C[C@H]2CCCO2)CC1 57589819 RXWPJYHAJHDHCN-OFNKIYASSA-N 494.596 2.675 0 40 JFAB Cc1cccc2cc(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3C[C@@H]3CCCO3)c(=O)[nH]c12 57607253 SZXFFAZTISHYLG-NRFANRHFSA-N 488.548 2.933 0 40 JFAB CCOc1ccccc1NC(=O)CN1N=C(c2nc(-c3ccc4c(c3)OCO4)no2)CCC1=O 71328397 FITSIAQUWWQCFR-UHFFFAOYSA-N 463.450 2.829 0 40 JFAB O=C1CS[C@@H](c2cc3cccc4c3n(c2=O)CCC4)c2c(O)nn(C3CCOCC3)c2N1 96118392 QLNXHYSPHUWSCC-FQEVSTJZSA-N 452.536 2.976 0 40 JFAB COc1ccc(C(=O)COC(=O)[C@H](CC(C)C)N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1 100870649 JAZHFDVHOFZQIP-XRXSLLSESA-N 451.519 2.889 0 40 JFAB C[C@@]12CCC(=O)N1[C@H](C(=O)OCC(=O)/N=c1/sccn1Cc1ccccc1Cl)CS2 103070854 VOVRVDLIVWZDBU-DJFRZAPWSA-N 465.984 2.676 0 40 JFAB Cc1ccccc1CN(C(=O)CCN1C(=O)c2ccccc2S1(=O)=O)[C@H](C)C(=O)NC(C)(C)C 222705663 HFFZOVPZYCUNAU-GOSISDBHSA-N 485.606 2.862 0 40 JFAB CCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(C)S(C)(=O)=O 223187819 YPZBDNHWAJOGNZ-QHCPKHFHSA-N 491.629 2.963 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O 223610290 BVGQYKNPLKXLKW-KRWDZBQOSA-N 496.029 2.976 0 40 JFAB Cc1cc(C)n(CCOc2ccc(CNC[C@]3(O)CCCN(c4cc(N(C)C)ncn4)C3)cc2)n1 257299304 RPMUDLGHXCXTTQ-AREMUKBSSA-N 479.629 2.556 0 40 JFAB COc1cccc(CN(C(=O)CN(c2cccc(F)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1 260737266 LXICQRSOSBBEPE-QGZVFWFLSA-N 479.574 2.542 0 40 JFAB O=C(NC[C@@H]1COc2ccccc2O1)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1 260910079 WOFUHYFLIIHEOX-PKOBYXMFSA-N 464.971 2.838 0 40 JFAB CCOc1ccc(N([C@@H](C)C(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)cc1 260926603 JCEGVOJDZJMXDR-CVEARBPZSA-N 468.597 2.521 0 40 JFAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 261021084 VZTXSWSUCOUMLF-ROUUACIJSA-N 493.601 2.932 0 40 JFAB CC[C@@H](C)Oc1c(I)cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc1OC 408549602 VNRHJPFVRJVOHF-SRMXYGTFSA-N 488.278 2.543 0 40 JFAB CCOc1ccc(S(=O)(=O)NCCN2CCOCC2)cc1NC(=O)c1cccc(Cl)c1 408591622 IUVZMVKYESUZTC-UHFFFAOYSA-N 467.975 2.602 0 40 JFAB Cc1c(Cl)cccc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2Cl)C1 408651346 DFLJIGDCRWPNHU-ZDUSSCGKSA-N 464.305 2.977 0 40 JFAB Cc1c(C)[n+]([O-])c([C@H](c2ccc(OCCc3ccccc3)cc2)C2C(=O)N(C)C(=O)N(C)C2=O)n1C 524735086 UIVKNHOKQMDTJD-JOCHJYFZSA-N 490.560 2.695 0 40 JFAB COc1cc(CN2CCOC[C@](O)(COc3ccc(F)cc3)C2)ccc1OCCn1ccnc1 585274265 HXKPFBKGYBQIDL-VWLOTQADSA-N 471.529 2.752 0 40 JFAB CC(=O)N1CCC(N[C@@H]2C[C@@H](O)[C@H](CO)[C@H]2Cc2ccnc(-c3cccc(C(F)(F)F)c3)n2)CC1 604382106 DQVZBVZTQBKFAC-SSGKUCQKSA-N 492.542 2.663 0 40 JFAB biogenic,in-vitro CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3cnn(CC)c3)CCO2)C1=O 643556097 GTGPFBBDCXWTIA-VWLOTQADSA-N 454.571 2.768 0 40 JFAB CCN1CCCCCCCCO[C@@H]2CN(C(=O)Cn3cncn3)C[C@H]2Oc2ccccc2C1=O 643582213 OMGWMENSTHHIQP-DHIUTWEWSA-N 469.586 2.769 0 40 JFAB Cc1noc(C)c1-c1ccc2c(c1)NC(=O)CN1CCN(S(=O)(=O)c3ccccc3)C[C@@H]1CO2 1772594835 ZDSVWUQEEBDGJR-LJQANCHMSA-N 482.562 2.664 0 40 JFAB O=C(CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1)N1CCc2ccccc2C1 1889070302 XFXDWCKSYLWZHS-UHFFFAOYSA-N 482.584 2.638 0 40 JFAB Cc1cc(=Nc2cc(N3CCN(C)CC3)nc(CC3CCN(C(=O)OC(C)(C)C)CC3)n2)[nH][nH]1 2037649467 CSTUFGHVYYZBHA-UHFFFAOYSA-N 470.622 2.615 0 40 JFAB CCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=S)N2CC(=O)OC)cc1 868496 CVDJJIHDCLDTOG-LJQANCHMSA-N 471.535 2.598 0 40 JFAB O=S(=O)(NC1CCCCC1)c1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1 1325607 LILINBOPSFYQED-UHFFFAOYSA-N 481.615 2.948 0 40 JFAB COc1cc2oc(=O)c(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c(C)c2cc1OC 2122070 MFRVMJLCZUJXMN-IBGZPJMESA-N 464.474 2.955 0 40 JFAB biogenic CCOC(=O)Nc1ccc2c(CN3CCN(S(=O)(=O)c4ccccc4)CC3)cc(=O)oc2c1 2664143 RDOUWSBVPKUHGD-UHFFFAOYSA-N 471.535 2.868 0 40 JFAB CN(c1ccc(OCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1)S(=O)(=O)c1cccs1 3242515 RKHNGNRKSZUZIC-UHFFFAOYSA-N 458.521 2.760 0 40 JFAB COc1cc([C@@H]2C(C(=O)O)=C(COC(C)=O)Oc3cc4c(cc32)OCO4)cc(OC)c1OC 5809249 RPIXQFLHLFXXGV-FQEVSTJZSA-N 458.419 2.867 0 40 JFAB COc1ccccc1OCCN1C(=O)[C@]2(SC(NC(C)=O)=NN2C(C)=O)c2cc(C)ccc21 8843703 BZCSCBMBVBIVKG-HSZRJFAPSA-N 468.535 2.584 0 40 JFAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1ccc(S(=O)(=O)N2CCCC2)cn1 8900377 WQRFRGYPEVLMIR-OAHLLOKOSA-N 460.581 2.722 0 40 JFAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCC(Cc3ccccc3)CC1)n2CCCSc1ncccn1 9001503 AXMXMUFLVOATFE-UHFFFAOYSA-N 491.621 2.855 0 40 JFAB CC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(CCc3ccc(F)cc3)C2)cc1 9190965 NJRXZZUXDGRXBY-WMZOPIPTSA-N 461.559 2.932 0 40 JFAB COCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCCCCC2)c1 9356173 GZJYRQUWKGDNJR-UHFFFAOYSA-N 489.594 2.888 0 40 JFAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2)n1 9373292 CTBOYOVVKAGTRZ-UHFFFAOYSA-N 454.480 2.973 0 40 JFAB C[C@@H](c1ccccc1)N1C[C@H](C(=O)N(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)CC1=O 9469555 PUMKZFMEGIQZQG-PZJWPPBQSA-N 464.566 2.530 0 40 JFAB O=C(CSc1nnnn1-c1ccc(Cl)cc1)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 9532851 OYLBHJKEKFYJJH-GOSISDBHSA-N 477.999 2.624 0 40 JFAB CCc1nn2c(=O)cc(CSc3ccc(S(=O)(=O)N4CCCCCC4)cn3)nc2s1 9782524 FZCAKUYSOXEXGV-UHFFFAOYSA-N 465.626 2.965 0 40 JFAB CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2)N(NC(=O)CCc2ccccc2)C1=S 9892335 UXBQNHWNVCMMQA-LJQANCHMSA-N 454.552 2.505 0 40 JFAB O=C(CSc1nc2ccccc2c(=O)n1C1CC1)N(Cc1ccco1)[C@@H]1CCS(=O)(=O)C1 10958194 QKFHGCMPWWWGJY-MRXNPFEDSA-N 473.576 2.632 0 40 JFAB O=C(CNC(=O)c1ccc2c(c1)OCO2)Nc1nc(-c2ccc3c(c2)CCC(=O)N3)cs1 11452001 YMUXAGFWRKUOSV-UHFFFAOYSA-N 450.476 2.792 0 40 JFAB CCOC(=O)N1CCN(C(=O)CSc2nc3c(c(=O)n2-c2cc(C)cc(C)c2)SCC3)CC1 12140530 UWCONYBJVHSKNC-UHFFFAOYSA-N 488.635 2.890 0 40 JFAB COc1ccc(NS(=O)(=O)c2cc(C(=O)O[C@@H](C)C(=O)N3CCOCC3)ccc2Cl)cc1 12521174 CPLOWWFQASRRGC-AWEZNQCLSA-N 482.942 2.554 0 40 JFAB Cc1sc2ncn(CCC(=O)NCc3ccccc3CS(=O)(=O)NC(C)C)c(=O)c2c1C 12766805 VJKLAJOIOBDCAA-UHFFFAOYSA-N 476.624 2.609 0 40 JFAB Cc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 13029555 HAAAYSTVJOJFLX-UHFFFAOYSA-N 458.945 2.932 0 40 JFAB CNC(=O)c1ccc(S(=O)(=O)N2CCC(n3nnc4cc(C(F)(F)F)ccc43)CC2)cc1 13566191 IHLWDLOYHSIJKN-UHFFFAOYSA-N 467.473 2.836 0 40 JFAB COc1cccc(N2CCN(C(=O)[C@@H]3CCCN(c4nc(Cl)nc5[nH]cnc45)C3)CC2)c1 13570272 BLZRHLJJBLACBW-OAHLLOKOSA-N 455.950 2.580 0 40 JFAB Cc1ccc(N(CCCC(=O)Nc2ccccc2C(=O)N2CCOCC2)S(C)(=O)=O)cc1C 13681234 RKCVESJFXVFOOA-UHFFFAOYSA-N 473.595 2.961 0 40 JFAB CNC(=O)[C@@H]1[C@@H](c2ccccc2)[C@]2(c3ccc(OC)cc3)Oc3cc(OC)cc(OC)c3[C@]2(O)[C@@H]1O 14687544 UUOCVXYUMKAOKK-GWNOIRNCSA-N 491.540 2.708 0 40 JFAB biogenic COc1ccc(NC(=O)c2c(C)nn(Cc3ccccc3)c2C)cc1S(=O)(=O)N1CCOCC1 14843197 KAUJXVZADBMREC-UHFFFAOYSA-N 484.578 2.830 0 40 JFAB Cc1ccc(C)c(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2cccc(F)c2)c1 17026656 XRLXUPXTPOWIGJ-UHFFFAOYSA-N 480.525 2.721 0 40 JFAB Cc1c(-n2nnnc2S[C@@H](C)C(=O)NCC2CCCCC2)c(=O)n(-c2ccccc2)n1C 18379200 KVKYSQNLIQKUKC-INIZCTEOSA-N 455.588 2.637 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(C(=O)NC[C@H](c2cccs2)N2CCOCC2)cc1 23596726 BVNVBSOEFMFBJH-LJQANCHMSA-N 451.614 2.582 0 40 JFAB Cn1ccnc1SCC(=O)Nc1ccc(C(=O)N[C@H](CN2CCOCC2)c2ccccc2)cc1 23908653 PMGHIIYYHCCWOU-JOCHJYFZSA-N 479.606 2.954 0 40 JFAB O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C(/NCCc1cnc[nH]1)c1ccccc1 25180411 MRSSGGMCEOJTGV-VHEBQXMUSA-N 480.322 2.999 0 40 JFAB COc1ccc(CN(CC(=O)Nc2ccc(OC(F)F)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 27650419 QBCAGRHVTRMDGW-QGZVFWFLSA-N 454.495 2.924 0 40 JFAB CC[C@@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1 30848501 LFPSYTVCKXPKBY-GOSISDBHSA-N 452.504 2.651 0 40 JFAB CCCCCn1nc(C(=O)Nc2cc(C)nn2[C@H]2CCS(=O)(=O)C2)c2ccccc2c1=O 32772397 CNJSKFSNKYOGKK-INIZCTEOSA-N 457.556 2.704 0 40 JFAB CCOc1ccc(S(=O)(=O)Nc2ccccc2-n2ncc3c(=O)[nH]cnc32)cc1OCC 32833814 GBLGEMCUEZSQSE-UHFFFAOYSA-N 455.496 2.707 0 40 JFAB COc1ccc(C(=O)O[C@@H](C)C(=O)N2CCCc3ccccc32)cc1S(=O)(=O)NC(C)C 32860228 BPJSLRFFKDXEEW-INIZCTEOSA-N 460.552 2.907 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3ccccn3)CC2)NC(=O)N[C@H]1c1ccccc1Cl 57478381 WVVMMYQHKSAMLH-NRFANRHFSA-N 455.946 2.728 0 40 JFAB CCOC(=O)C[C@H](NC(=O)c1cccc(NC(=O)CSc2nncn2C)c1)c1ccccc1OC 62588279 KDBPUCKHKNLKQR-IBGZPJMESA-N 497.577 2.979 0 40 JFAB COc1cccc(C(=O)[C@H]2[C@@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@@H]3[C@H]3C=Cc4ccccc4N32)c1 101479284 GUNZDWGYZPJSTE-JGSPDANKSA-N 458.514 2.942 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 223098805 YMCGAQPLZZLYAX-HXUWFJFHSA-N 466.003 2.822 0 40 JFAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 223216815 RSMBJLZEFRMWGS-MRXNPFEDSA-N 491.997 2.818 0 40 JFAB COc1cccc(CN(C(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)[C@H](C)C(=O)NCC(C)C)c1 224445530 HGYNLBXUAQVNFW-QIJUGHKUSA-N 469.582 2.526 0 40 JFAB CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 225052044 UDNNCFLWGROHEY-SFHVURJKSA-N 463.575 2.578 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 225406006 MNZWGIWXCBBHAC-QGZVFWFLSA-N 466.003 2.904 0 40 JFAB COc1ccc(S(=O)(=O)NCc2nc(-c3ccccc3Cl)no2)cc1N1C(=O)CCC1=O 225689877 HPPOMYCQVJXYDI-UHFFFAOYSA-N 476.898 2.531 0 40 JFAB COc1ccccc1N1CCN(S(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)CC1 225766236 MKNKBMWDBLQCRE-UHFFFAOYSA-N 493.998 2.963 0 40 JFAB Cc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N([C@H](C)C(=O)O)C(=O)[C@@H]54)[C@@H]23)cc1 245235991 PNJWLTBJBFDYNO-IYMMSPQSSA-N 470.572 2.691 0 40 JFAB C[C@@]1(C2CCN(CC(=O)Nc3cccc(C(=O)O)c3)CC2)CN(c2ccccc2)C(=O)CO1 257289438 PYOYHSDDTWBDSL-VWLOTQADSA-N 451.523 2.857 0 40 JFAB COc1ccccc1OC[C@H](C)NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 260901772 NTYIODFKKKYCHH-IRXDYDNUSA-N 450.532 2.819 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 408625038 HVKZAUZVTWQCNA-UHFFFAOYSA-N 490.456 2.914 0 40 JFAB O=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Cl)cc1)NCCO 409061767 HTGMMXIMANBLGT-UHFFFAOYSA-N 451.759 2.946 0 40 JFAB CC(C)NS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3ccccc3F)CC2)c(Cl)c1 409385256 ILOAJOSCWVHPBM-UHFFFAOYSA-N 469.966 2.893 0 40 JFAB O=C(c1ccc(Cl)cc1)N1CC[C@@H](O)[C@](O)(CNC2CCN(Cc3ccccc3)CC2)C1 585283649 BJSISXRCLQCXTE-NOZRDPDXSA-N 458.002 2.532 0 40 JFAB COc1ccc([C@H](CC(=O)NCCc2nc(-c3ccccn3)no2)c2oc(C)cc(=O)c2O)cc1 1547139206 NBHQGZSMEPQGSX-SFHVURJKSA-N 476.489 2.988 0 40 JFAB biogenic CCC(C)(C)NC(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)CCC(=O)Nc1ccccn1 4092240 BRORYMBJVUOZAW-UHFFFAOYSA-N 454.527 2.863 0 40 JFAB Cc1ccc(C)c(Cn2nnc3c(=O)[nH]c([C@H]4CCCN(S(=O)(=O)c5ccccc5)C4)nc32)c1 6161852 SXZHHLCYIYUHCX-SFHVURJKSA-N 478.578 2.748 0 40 JFAB CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C)C(=O)NC2CCCCC2)cc1 6601014 FCXSBDXEXLFEOE-CYBMUJFWSA-N 459.572 2.707 0 40 JFAB O=C1O[C@@H](O[C@@H]2OC(=O)C(Br)=C2Br)C(Br)=C1Br 8427108 UNPRUIATZDFQIL-YUMQZZPRSA-N 497.715 2.772 0 40 JFAB O=C(O)C1CCN(C(=O)C[C@@H](CNC(=O)[C@@H]2Cc3ccccc3CN2)c2ccc(Cl)cc2)CC1 8769082 OSOKUTZDEKEZSV-GMAHTHKFSA-N 483.996 2.968 0 40 JFAB COc1ccc(-c2n[nH]c(NC(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)n2)cc1OC 8878990 FZBHALJGBMSXAV-UHFFFAOYSA-N 471.539 2.916 0 40 JFAB CNC(=O)NC(=O)[C@@H](OC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12)c1ccccc1 8881387 IETMVBVKEPLYJX-QFIPXVFZSA-N 470.485 2.799 0 40 JFAB CC(C)Sc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1 8916976 VVRDVIQPAODFIB-UHFFFAOYSA-N 456.977 2.904 0 40 JFAB COc1ccc(Nc2nnc(SCC(=O)NN3C(=O)NC4(CCCCC4)C3=O)s2)cc1 9335899 ZFLUYLBPOQGTAE-UHFFFAOYSA-N 462.557 2.668 0 40 JFAB Cc1cc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)n(-c2ccccn2)n1 9402960 KVFZHDRVUABSBA-UHFFFAOYSA-N 461.931 2.502 0 40 JFAB CC[C@H]1CCc2sc(-c3nnc(SCC(=O)c4c(N)n(C5CC5)c(=O)[nH]c4=O)n3C)cc2C1 9497002 RGIFCSWMLYWAFL-NSHDSACASA-N 486.623 2.801 0 40 JFAB C[C@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)N1CCC(n3c(=O)[nH]c4ccccc43)CC1)C2=O 9513630 OHDBSODGOABWHF-IVCQMTBJSA-N 467.570 2.630 0 40 JFAB Cc1ccc(NC(=O)CNC(=O)c2ccc(C(C)(C)C)cc2)cc1S(=O)(=O)N1CCOCC1 9662727 OWFXMZKNIFYDLG-UHFFFAOYSA-N 473.595 2.682 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1C(=O)N1CCOCC1 9668068 IFIYEBCJVUZFPI-UHFFFAOYSA-N 458.580 2.811 0 40 JFAB CS(=O)(=O)c1cccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)o2)c1 9707628 XSQAQJAIKMVITN-UHFFFAOYSA-N 490.563 2.567 0 40 JFAB COc1ccccc1NC(=O)C(=O)NC[C@H]1CCCN1S(=O)(=O)c1c(C)cc(C)cc1C 9806427 WYMIHLHYRFFNLK-GOSISDBHSA-N 459.568 2.528 0 40 JFAB NC(=O)c1c(NC(=O)CSc2nnc(N3CCCC3)n2C[C@@H]2CCCO2)sc2c1CCCC2 10517855 RBQQRKSHZJVYNC-AWEZNQCLSA-N 490.655 2.827 0 40 JFAB C[C@@H](c1nnc(SCC(=O)N[C@@]2(C)CCS(=O)(=O)C2)n1-c1ccc(F)cc1)N1CCCCC1 11415971 NMOUMXCFQGUDDN-AOMKIAJQSA-N 495.646 2.739 0 40 JFAB C[C@H]1CN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NS(=O)(=O)c2ccc(Cl)cc2)CCO1 11502608 JOJCBVQCCDZZIN-BTYIYWSLSA-N 461.971 2.958 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)N2CCN([C@H]3CC(=O)N(c4ccc(Cl)cc4)C3=O)CC2)c1 12542355 DPGZNBHUZJZGQG-IBGZPJMESA-N 461.971 2.595 0 40 JFAB CC(C)[C@H](NC(=O)c1ccc(Br)cc1)C(=O)Nc1ccc(N2CCN(C)CC2)nc1 12766974 WTVSXZMCWHBPMN-FQEVSTJZSA-N 474.403 2.989 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)OCC(=O)N3CCCc4ccccc43)c2)C[C@@H](C)O1 12806237 QOAAXBURHRPFGR-HDICACEKSA-N 472.563 2.621 0 40 JFAB CSCC[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1ccn(-c2ccccc2)n1 12810396 BHCCNNUTXIIWAF-GOSISDBHSA-N 488.591 2.682 0 40 JFAB Cc1nc(C)c(-c2nnc(SCC(=O)N3CCN(CC(=O)Nc4ccc(F)cc4)CC3)o2)s1 12918564 XSGDWMNDKBXHTH-UHFFFAOYSA-N 490.586 2.824 0 40 JFAB Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)OCC(=O)Nc1cccc(S(N)(=O)=O)c1 13074684 LPWIWBJOGGDKSW-UHFFFAOYSA-N 476.942 2.645 0 40 JFAB COc1ccc(N(CC(=O)NCc2ccco2)C(=O)CCC(=O)Nc2ccccn2)c(OC)c1 13501548 WMKYQRJUVUXQJP-UHFFFAOYSA-N 466.494 2.760 0 40 JFAB COc1cccc(N(C(=O)CNS(=O)(=O)c2ccccc2)[C@H](C(=O)NCc2ccco2)C(C)C)c1 13502869 PJXXKBCYNNAWJF-DEOSSOPVSA-N 499.589 2.941 0 40 JFAB COc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCC2)c2ccc(C)cc2)cc1OC 13612534 PDMXWHVDJWMXLV-UHFFFAOYSA-N 475.611 2.810 0 40 JFAB CC(=O)N[C@H](CC(=O)Nc1ccc(N2CCOCC2)cc1N1CCOCC1)c1ccccc1 14094458 KGLJCYDZSZNXTC-HSZRJFAPSA-N 452.555 2.566 0 40 JFAB CSc1cccc(N2C[C@H](C(=O)Nc3ccc(F)c(S(=O)(=O)N4CCOCC4)c3)CC2=O)c1 14122203 VBFLWHJTJMXMMA-OAHLLOKOSA-N 493.582 2.560 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc(N4CCCC4=O)cc3)C2)cc1 14128908 FFQGCXWYNLRSDD-IBGZPJMESA-N 471.579 2.539 0 40 JFAB CC(=O)c1ccc(S(=O)(=O)N2CCN([C@@H](C(=O)N3CCCC3)c3ccccc3)CC2)cc1 15483404 WNNJUWPBUYCXFB-HSZRJFAPSA-N 455.580 2.559 0 40 JFAB O=C(Nc1ccccc1C(=O)NC[C@H]1CCCO1)c1ccc(S(=O)(=O)N2CCCC2)cc1 15638384 GMERPIXLZUOAFX-GOSISDBHSA-N 457.552 2.632 0 40 JFAB O=C(CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccccc1)Nc1nc2ccccc2s1 17192631 WHYHCBKQVDDXPW-UHFFFAOYSA-N 491.558 2.575 0 40 JFAB Cc1ccccc1N1C[C@H](c2nnc(NC(=O)CS(=O)(=O)c3ccccc3)s2)CC1=O 17945836 OSOMOIDIKQELLR-OAHLLOKOSA-N 456.549 2.779 0 40 JFAB COc1ccc(Br)cc1S(=O)(=O)Nc1ccc(OC)c(S(=O)(=O)N(C)C)c1 18708103 UEAYXULEBRUTNN-UHFFFAOYSA-N 479.374 2.517 0 40 JFAB CCOC(=O)C1CCN([C@@H](c2cc(OC)c(OC)c(OC)c2)c2sc3ncnn3c2O)CC1 22609956 CILYEQPTEVZLQI-KRWDZBQOSA-N 476.555 2.887 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)NCCN2CCOCC2)cc1F)c1ccc(Cl)cc1Cl 23511033 UBMTWQGFBQBNCW-UHFFFAOYSA-N 476.357 2.995 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NNS(=O)(=O)c2c(C)c(C)c(C)c(C)c2C)nc1 23744211 QBJBCHQYDSPJSW-UHFFFAOYSA-N 454.618 2.960 0 40 JFAB COCCn1c(S[C@H](C)C(=O)N2CCN(Cc3ccccc3)CC2)nc2ccccc2c1=O 25515925 OVZPABMMPNPQLK-LJQANCHMSA-N 466.607 2.868 0 40 JFAB COC(=O)c1ccc(NC(=O)CSc2nn3c(=O)c(Cc4ccccc4)nnc3s2)cc1 27526505 GQQVNOCUERAXRS-UHFFFAOYSA-N 467.532 2.654 0 40 JFAB COc1ccc(CCNC(=O)[C@H]2CCCN(c3ccc4nnc(C(C)C)n4n3)C2)cc1OC 32092959 JACNKINPXFYQSX-SFHVURJKSA-N 452.559 2.840 0 40 JFAB CC[C@H](C)NC(=O)CCn1c(=O)c2ccccc2n2c(SCC(=O)NCc3cccs3)nnc12 33169995 YLZLFAHPXJQBMH-HNNXBMFYSA-N 498.634 2.819 0 40 JFAB Cc1ccc(NC(=O)N2CCN(C(=O)[C@@H](Cc3ccccc3)n3cnnn3)CC2)cc1Cl 40139110 OFYJMMJEJBYYTN-HXUWFJFHSA-N 453.934 2.795 0 40 JFAB COc1ccccc1N1CCN(c2ncc(S(=O)(=O)c3cc(Cl)ccc3OC)c(N)n2)CC1 67336268 MUDYIORJWSQAOY-UHFFFAOYSA-N 489.985 2.889 0 40 JFAB CSCC[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)CC1)C(=O)O 100777132 YNASOJLSRJDWOC-MHORFTMASA-N 487.663 2.781 0 40 JFAB COC(=O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@H]4C[C@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C 118924761 CQDUGLDCRQRYSF-VZDHXXCSSA-N 464.555 2.745 0 40 JFAB COc1ccc(OC)c(N([C@@H](C)C(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)S(C)(=O)=O)c1 222724277 NRFMKHOPCZWRSV-GJZGRUSLSA-N 464.540 2.507 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 223789069 IUUJONKKVGMLGN-GOSISDBHSA-N 463.575 2.762 0 40 JFAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 225716062 GOHFRCYVHNFJGB-NRFANRHFSA-N 485.606 2.943 0 40 JFAB CCOC(=O)C1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(OCC)c(Cl)c3)CC2)CC1 408596305 UEPJFXCJQDNBAQ-UHFFFAOYSA-N 487.018 2.941 0 40 JFAB Cc1c(NC(=O)COC(=O)CN2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)ccc(Br)c1Cl 408657421 KAMPVCXYVPCEGN-BNBDDXAPSA-N 483.746 2.924 0 40 JFAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(C(N)=O)cc2)cc1OC 409004791 RQSJGBJVQGMXED-UHFFFAOYSA-N 497.573 2.675 0 40 JFAB CC1(C(=O)N2C[C@@H](c3ccc(F)cc3)[C@@]3(CCCC(=O)N3)C2)CCN(c2ncccn2)CC1 585262104 XEMBILPPCTWZBN-NBGIEHNGSA-N 451.546 2.887 0 40 JFAB CC(=O)N1CCCN(S(C)(=O)=O)CCN(C(=O)CCc2ccccc2)Cc2ccccc21 643554383 HTZUBAOYGLAQPP-UHFFFAOYSA-N 457.596 2.666 0 40 JFAB CC(C)N1CC(=O)NCCCCCOc2ccc(CCC(=O)N3CCC[C@@H](CO)C3)cc2C1 643576312 WAIKCUDYQNWIDT-JOCHJYFZSA-N 459.631 2.739 0 40 JFAB COCCN1C[C@H](O)C(C)(C)COCCC[C@H]2CN(C(=O)Nc3cccnc3)CC[C@H]2CC1=O 1534609701 FDSWARMCZVPKKE-ONTIZHBOSA-N 476.618 2.614 0 40 JFAB O=c1[nH]c2cc3c(cc2cc1CN(CCN1CCOCC1)C(=S)Nc1ccc(F)cc1)OCCO3 891210 CEFJSPPDEJALBO-UHFFFAOYSA-N 498.580 2.970 0 40 JFAB COc1cc(OC)c2c(C)c(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c(=O)oc2c1 2120949 HWNKZTJPSHMSST-IBGZPJMESA-N 464.474 2.955 0 40 JFAB biogenic COc1cc(-c2nnc(SCC(=O)Nc3ccc(F)c(F)c3)n2N)cc(OC)c1OC 2368483 YLTHIVXVKAAUCZ-UHFFFAOYSA-N 451.455 2.694 0 40 JFAB NS(=O)(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCCc4ccccc43)c2)cc1 3358795 GNEHIVJRYGLWFV-UHFFFAOYSA-N 471.560 2.728 0 40 JFAB COc1cccc(C2=NN3[C@H](C2)c2cccc(OC)c2OC32CCN(S(C)(=O)=O)CC2)c1 9234784 DWSWBYQXXDZMBW-HXUWFJFHSA-N 457.552 2.999 0 40 JFAB Cn1c(=O)c2c(ncn2CC(=O)Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)n(C)c1=O 9511883 PGBWWJRAGPTVDV-UHFFFAOYSA-N 465.322 2.503 0 40 JFAB O=C(NCCc1csc2nc(-c3ccc(F)cc3)nn12)C(=O)Nc1ccc2c(c1)OCCO2 9569015 XMMXHSWLRFFVFV-UHFFFAOYSA-N 467.482 2.666 0 40 JFAB Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)C(=O)NCCCN1CCCC1=O 9575271 YSSWXXLKXRCXCT-UHFFFAOYSA-N 466.369 2.922 0 40 JFAB Cc1cc(C(=O)CSc2nnnn2Cc2cccs2)c(C)n1[C@H]1CCS(=O)(=O)C1 9608440 UFLXOZYPUDFYCA-AWEZNQCLSA-N 451.599 2.536 0 40 JFAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)c1ccc(N2CCCC2=O)cc1 9613565 LCAJRYDQRHOPQF-UHFFFAOYSA-N 498.605 2.687 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1)C(c1ccccc1)c1ccccc1 9875177 KEAFZKZEZTUTKM-OAQYLSRUSA-N 484.599 2.923 0 40 JFAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccc(Cl)cc3)CC2)N[C@H]1c1ccccc1OC 10157522 XKNMFHHDWSQDOX-SFTDATJTSA-N 470.957 2.877 0 40 JFAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)CSc2nncn2-c2ccccc2)CC1 12516904 YUCQEJWQRQTYMP-UHFFFAOYSA-N 464.595 2.759 0 40 JFAB CCn1cnc2c1c(=O)n(CC(=O)c1cc(C)n(C[C@H]3CCCO3)c1C)c(=O)n2Cc1ccccc1 12548172 YFSMNETYUPXEQB-OAQYLSRUSA-N 489.576 2.908 0 40 JFAB Cc1ccc(C(=O)NCC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1C 12569076 IYVOINBABDVYHM-UHFFFAOYSA-N 465.575 2.720 0 40 JFAB C[C@@H](OC(=O)c1sccc1S(=O)(=O)N1CCCCC1)C(=O)NCc1ccc(F)cc1 12819657 KUFIUBWYYJNQMF-CQSZACIVSA-N 454.545 2.924 0 40 JFAB C[C@@H](NC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)c1ccccc1 12910726 WTRFVSKCRUIJBL-MRXNPFEDSA-N 466.401 2.633 0 40 JFAB CCn1c(SCC(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)nnc1-c1ccccc1 12921708 ZVUKKWIRWWUBKH-OAQYLSRUSA-N 493.589 2.568 0 40 JFAB O=c1[nH]c(CN2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)nc2ccc(Cl)cc12 12935991 WXXMAGHJIWGZFQ-UHFFFAOYSA-N 453.351 2.736 0 40 JFAB CCOc1ccc2[nH]c(=O)c(CN(CCCO)[C@H](CC)c3nnnn3Cc3ccco3)cc2c1 13496034 KKLIAQJLLAVPMN-JOCHJYFZSA-N 466.542 2.890 0 40 JFAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NC(=O)COC(=O)C3(O)CCCCC3)cc2)C1 14020361 LHPZPEWPSCAGIJ-IRXDYDNUSA-N 452.573 2.530 0 40 JFAB O=C(CN1CCN(C(=O)c2cc(Br)c(Br)s2)CC1)N1CCCC1 14122068 CYNUPIWOBSKRGU-UHFFFAOYSA-N 465.211 2.653 0 40 JFAB O=C(C[C@@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)NCCOc2ccccc2)cc1 14247023 AZZQXUQJBLDUFJ-FQEVSTJZSA-N 466.563 2.918 0 40 JFAB C[C@@H](NC(=O)CSc1nnc(CN(c2ccccc2)S(C)(=O)=O)n1C)c1ccccc1 15019754 HFROYXRYCVRIEK-MRXNPFEDSA-N 459.597 2.751 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1NC(=O)Cc1ccc(Br)cc1 15638010 RUQQIDDREYSKKJ-UHFFFAOYSA-N 482.400 2.575 0 40 JFAB CN(C)S(=O)(=O)c1cccc(CN2C(=O)N[C@@](C)(c3ccc(OC(F)F)cc3)C2=O)c1 16050879 OEYBCBUMKPZILL-FQEVSTJZSA-N 453.467 2.506 0 40 JFAB COc1cccc(NC(=O)CSc2nnc(CN(c3ccc(C)cc3)S(C)(=O)=O)n2C)c1 19925934 XGTSQDKSRTYEDI-UHFFFAOYSA-N 475.596 2.829 0 40 JFAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(CS(=O)(=O)N2CCOCC2)cc1 19933919 MRVWFJNQJXUZQF-QGZVFWFLSA-N 459.568 2.629 0 40 JFAB CCOCCCNC(=S)N(CCCN1CCOCC1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 19941001 CMOVBNZFAGKLSS-UHFFFAOYSA-N 474.671 2.970 0 40 JFAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)N[C@H]1c1cccc(Cl)c1 20801636 ZXGNTUJHCMVOBF-VXKWHMMOSA-N 498.967 2.593 0 40 JFAB CCCCN(C(=O)CSc1nc2ccccc2[nH]1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 21838792 JIIXRGNITDQCQO-UHFFFAOYSA-N 478.578 2.969 0 40 JFAB COc1ccc(C)cc1NC(=O)[C@H](c1ccccc1)N1CCN(CC(=O)N2CCCC2)CC1 22918886 GITOHFSWZVUPCV-VWLOTQADSA-N 450.583 2.923 0 40 JFAB COc1cc([C@H](c2nnnn2Cc2ccco2)N2CCN(C3CCCC3)CC2)cc(OC)c1OC 22929600 MKMKUXAPCGTYNK-HSZRJFAPSA-N 482.585 2.990 0 40 JFAB CC(C)C[C@H](C(=O)NC1CCN(CC(=O)Nc2ccccc2)CC1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 23313823 KHNHXNGGDRDKNR-XPWALMASSA-N 480.609 2.572 0 40 JFAB NS(=O)(=O)c1ccc(Br)c(C(=O)NCc2ccc(OCC(F)(F)F)cc2)c1 23673455 YREOWJODYVPZEQ-UHFFFAOYSA-N 467.263 2.968 0 40 JFAB O=C([C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)N1CCN(Cc2ccc3c(c2)CCO3)CC1 24303002 VWJVZTKRYYKQJA-NRFANRHFSA-N 487.597 2.506 0 40 JFAB CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Oc3ccc(CC(=O)OC)cc3)c2)CC1 32994721 AODRVJWUPJVKLY-UHFFFAOYSA-N 480.970 2.601 0 40 JFAB COc1cccc(CNC(=O)C(=O)NC[C@H](c2ccco2)N2CCN(c3ccc(F)cc3)CC2)c1 56945559 LRMPINFRCYUFDP-HSZRJFAPSA-N 480.540 2.723 0 40 JFAB CCOc1ccc([C@@H]2NC(=O)NC(CN3CCN(C4CCCCC4)CC3)=C2C(=O)OC)cc1 67287204 QKCNHDHPUDRXRM-QHCPKHFHSA-N 456.587 2.817 0 40 JFAB CCOc1ccccc1NC(=O)Cn1c(=O)ncc2cc(S(=O)(=O)N3CCCC[C@H]3C)ccc21 71772632 QFCFREZJEXMXST-QGZVFWFLSA-N 484.578 2.997 0 40 JFAB CCOc1ccc(-c2noc(CN3N=N[C@@H]4C(=O)N(c5cccc(F)c5)C(=O)[C@@H]43)n2)cc1OC 101272584 PKHHXOALSBVDOR-RBUKOAKNSA-N 466.429 2.776 0 40 JFAB C[C@@H]1[C@@H](NC(=O)COC(=O)CNS(=O)(=O)c2c(Cl)cccc2Cl)CCC[C@H]1C 102252639 ZDULLTYQMYILJO-XUJVJEKNSA-N 451.372 2.756 0 40 JFAB CCOC(=O)[C@@H]1SC(SCC(=O)N2c3ccccc3NC(=O)C[C@@H]2C(F)(F)F)=NC1=O 103008036 XTKZNQFJFZOPMI-BXUZGUMPSA-N 475.470 2.587 0 40 JFAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 222623547 RTSKOKAEZQWVJH-QFIPXVFZSA-N 493.601 2.932 0 40 JFAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 222819945 DWQDZJXOLRHDCB-OAQYLSRUSA-N 493.601 2.932 0 40 JFAB COC(=O)c1c(NC(=O)COc2ccc(N(C)S(C)(=O)=O)cc2)sc2c1CCCC2 222858093 CKXOQPOBXLZDSF-UHFFFAOYSA-N 452.554 2.827 0 40 JFAB COc1ccc(CCNS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)cc1OC 223335444 NKZCFTLROKBEJH-UHFFFAOYSA-N 482.971 2.982 0 40 JFAB CCCc1ccc(OCCNC(=O)CN(c2ccc(OC)cc2OC)S(C)(=O)=O)cc1 223655975 ILGSWKISCZBDHV-UHFFFAOYSA-N 450.557 2.618 0 40 JFAB CSc1ccc(S(=O)(=O)NCCOc2ccc(Cl)cc2)cc1C(=O)N1CCOCC1 224322741 SGDOFNZXKBNTRR-UHFFFAOYSA-N 471.000 2.892 0 40 JFAB CCOc1ccccc1N(CCCC(=O)NCc1ccc(CN2CCOCC2)cc1)S(C)(=O)=O 224581732 QITAHZIUIBMZFA-UHFFFAOYSA-N 489.638 2.780 0 40 JFAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)NCCCN3CCc4ccccc4C3)s2)c1 224751555 QIZZZFWWYMSXGJ-UHFFFAOYSA-N 471.608 2.826 0 40 JFAB CNS(=O)(=O)c1cccc(C(=O)N(C)Cc2nc(-c3cccc(Br)c3)no2)c1 225417192 CDGRKSRTGNUDTQ-UHFFFAOYSA-N 465.329 2.679 0 40 JFAB COC(=O)c1cccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccccc3F)n2C)c1 408594717 AOBLKJSHSHLPDH-CYBMUJFWSA-N 471.514 2.963 0 40 JFAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 408753423 POKPGPPUWMYNTC-ZMUHTPIZSA-N 470.934 2.776 0 40 JFAB COc1ccc([C@@H]2[C@H](NC(=O)c3ccc(F)cc3)C(=O)N/[N+]2=C\c2ccc(N(C)C)cc2)cc1 409057579 HMIZVRIZRKKJNV-BJKOFHAPSA-O 461.517 2.916 0 40 JFAB COCC(=O)N1CCCN(C(C)C)CCN(C(=O)CCCc2cn[nH]c2)Cc2ccccc21 643565013 BLDVMLLPKWSDPZ-UHFFFAOYSA-N 455.603 2.855 0 40 JFAB COC(=O)c1ccc(NC(=O)CNC(=O)C[C@@H](c2ccc(OC)cc2)c2oc(C)cc(=O)c2O)cc1 1547138779 GRRUAMMOMBOHES-FQEVSTJZSA-N 494.500 2.726 0 40 JFAB biogenic O=C1CC[C@@H](c2nc(CNS(=O)(=O)c3cccnc3)no2)N1Cc1ccc(OC(F)(F)F)cc1 1775964101 RWHALRLRLPUNCK-INIZCTEOSA-N 497.455 2.705 0 40 JFAB biogenic,in-vitro CCOC(=O)Cn1nnnc1CN(Cc1ccc(F)cc1)Cc1cc2ccc(C)cc2[nH]c1=O 926225 SMJCQOVTSAOXTE-UHFFFAOYSA-N 464.501 2.728 0 40 JFAB CC(C)CN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(F)cc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NCc1ccccc1 1380939 TUSAMHOPZWSNTH-YWZYQIPGSA-N 477.536 2.887 0 40 JFAB COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CN1CCc2cc(OC)c(OC)cc2C1 2096956 SMVAGBRRERFNHW-UHFFFAOYSA-N 453.495 2.977 0 40 JFAB biogenic CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3O)c(=O)n2[C@@H]1c1cccs1 2697566 PNANHSFSNKRTSS-MUMAZLPKSA-N 456.545 2.574 0 40 JFAB Cn1ccc(-c2nnc(SCc3nnc(S)n3Cc3ccco3)n2C[C@H]2CCCO2)n1 2789655 ZAMHJBKOSCETKU-CQSZACIVSA-N 458.573 2.671 0 40 JFAB C[C@@]1(c2ccc3c(c2)OCCO3)NC(=O)N(Cc2cc3c(cc2Br)OCCO3)C1=O 8747888 DXYRPCFLOUNSQY-NRFANRHFSA-N 475.295 2.959 0 40 JFAB S=C(N=P(c1ccccc1)(N1CCOCC1)N1CCOCC1)NCc1cn2ccsc2n1 9086688 MVHXEWHIEHGNFR-UHFFFAOYSA-N 490.595 2.791 0 40 JFAB COc1ccc(C)cc1-n1nnnc1SCC(=O)Nc1sc2c(c1C(N)=O)CC[C@H](C)C2 9119855 IZLCJLGZKCKOEB-LBPRGKRZSA-N 472.596 2.995 0 40 JFAB CCc1nn2c(=O)cc(CSc3nnc(N4CCOCC4)n3-c3ccccc3C)nc2s1 9206662 PZZBHECPIYTLOH-UHFFFAOYSA-N 469.596 2.731 0 40 JFAB CN1CCC(N(C)S(=O)(=O)c2ccc(NC(=O)c3cncn3-c3ccc(F)cc3)cc2)CC1 9338205 UDUSTCKYUBCOEM-UHFFFAOYSA-N 471.558 2.978 0 40 JFAB Cc1nc(-c2ccc(F)cc2)c(CC(=O)N(C[C@@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)s1 9349432 PKWIVILWCJVSOK-MSOLQXFVSA-N 452.573 2.995 0 40 JFAB COC(=O)c1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2)cc1 9404650 LSVGPHRPVXZPFB-UHFFFAOYSA-N 487.559 2.870 0 40 JFAB CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)COc2ccc(Cl)cc2)ccc1Cl 9442808 LWNDRPOHOONTIB-UHFFFAOYSA-N 461.323 2.804 0 40 JFAB COc1ccc(NC(=O)COC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)c(OC)c1 9539484 LUGRGXKAFWUZCT-SFHVURJKSA-N 482.942 2.692 0 40 JFAB Cc1cccc(C)c1-n1nnnc1SCC(=O)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 9948901 BWXXKHGZGNPWPO-IBGZPJMESA-N 471.608 2.587 0 40 JFAB O=C(NC1CCCCC1)C(=O)N(C[C@H]1CCCO1)[C@@H](C(=O)NCc1ccco1)c1ccco1 12641363 YORKSPJQSWYEEG-TZIWHRDSSA-N 457.527 2.687 0 40 JFAB NC(=O)c1nsc(C(=O)N(Cc2ccccc2F)[C@@H](C(=O)NC2CCCC2)c2ccco2)c1N 12703334 ICLIXKNAUGNYDT-LJQANCHMSA-N 485.541 2.999 0 40 JFAB COc1cc(OC)c(N2C[C@@H](C(=O)OCc3cc(=O)n4c(C)csc4n3)CC2=O)cc1Cl 12741164 UJQOIGVKVGPYGE-LBPRGKRZSA-N 477.926 2.831 0 40 JFAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(OC)cc1 13503019 QOEXDBLRRZWRHY-QFIPXVFZSA-N 491.610 2.823 0 40 JFAB C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)C(=O)N[C@@H]1CCCc2ccccc21 13628583 PUIVWBCDJNTGFF-GAJHUEQPSA-N 487.597 2.925 0 40 JFAB COc1ccccc1Oc1c(C)oc2cc(OCC(=O)N[C@H]3CCS(=O)(=O)C3)ccc2c1=O 13688236 NNJIAKOJESIBSG-HNNXBMFYSA-N 473.503 2.584 0 40 JFAB NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1OCc1cc(Cl)c2c(c1)OCCO2 14200550 AFHAZNPYJBKBEI-UHFFFAOYSA-N 452.916 2.574 0 40 JFAB COc1cn(CC(=O)Nc2ccc(F)cc2)c(CN2CCN(c3ccccc3)CC2)cc1=O 16974715 HSBBWVDZPRANQT-UHFFFAOYSA-N 450.514 2.957 0 40 JFAB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NN3C(=O)NC4(CCCCC4)C3=O)c2)cc1 17115057 SWYXZELUFPALPS-UHFFFAOYSA-N 456.524 2.695 0 40 JFAB COc1ccc2cc(CN(CCc3ccccc3)Cc3nnnn3C[C@H]3CCCO3)c(=O)[nH]c2c1 19563906 ISLCRROONXJVSC-HSZRJFAPSA-N 474.565 2.947 0 40 JFAB COc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 19940465 NFKXQSDSRPROJV-UHFFFAOYSA-N 496.589 2.797 0 40 JFAB O=C(C[S@@](=O)CC(=O)N(CC(=O)NC1CCCC1)c1ccccc1F)Nc1ccc(F)cc1 19941195 JXBBPAFZHMSXKV-XIFFEERXSA-N 477.533 2.744 0 40 JFAB CC/C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)OC)=C1/C(=O)NC(=O)N(c2ccccc2)C1=O 20292124 XBOMJUQAJGKJFW-QOJBNDRUSA-N 460.490 2.789 0 40 JFAB CCCCn1c(N)c(N(CCOC)C(=O)CSC2=Nc3ccccc3CS2)c(=O)[nH]c1=O 21627563 SCRXKNAJTOTJBQ-UHFFFAOYSA-N 477.612 2.566 0 40 JFAB CCOC(=O)c1ccc(N2C(=O)C[C@H](N3CCN(Cc4ccc(Cl)cc4)CC3)C2=O)cc1 22027983 OFWLZCKEIHVNHH-NRFANRHFSA-N 455.942 2.966 0 40 JFAB C[C@@H](NC(=O)C(=O)NCCc1ccc(S(=O)(=O)NC2CCCCC2)cc1)c1ccccc1 22228328 ZQJLNGWRUIBQGK-GOSISDBHSA-N 457.596 2.834 0 40 JFAB COc1cc(CNC(=O)c2ccc(CS(=O)(=O)N3CCOCC3)cc2)ccc1OC(C)C 22510807 IKBYIYAIHWKYOG-UHFFFAOYSA-N 462.568 2.574 0 40 JFAB CCc1ccccc1NC(=O)CN1CCN(CC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)CC1 22789020 KEQMQFSPAZSLST-XMMPIXPASA-N 492.620 2.940 0 40 JFAB CCOc1ccc(NC(=O)c2ccccc2OCc2noc(C)n2)cc1S(=O)(=O)N(C)C 23696145 WDNULPFYWRSAPE-UHFFFAOYSA-N 460.512 2.858 0 40 JFAB C[C@@H](NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)C(=O)Nc1ccc(N2CCCCC2)cc1 24841280 PAPGTQKCYNFPDB-QGZVFWFLSA-N 458.584 2.684 0 40 JFAB C[C@@]1(CSc2ccccc2C(=O)O[C@@H](C(=O)N2CCCC2)c2ccccc2)NC(=O)NC1=O 28063794 BNSMEILAZYNSAH-DVECYGJZSA-N 467.547 2.897 0 40 JFAB O=C(Cn1nnc(-c2ccsc2)n1)Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 32764770 SPODIYIGQRDKHX-UHFFFAOYSA-N 466.976 2.868 0 40 JFAB CC(=O)c1ccc(OC[C@H](O)CN2C(=O)N[C@H](c3ccc(F)c(Br)c3)C2=O)cc1 32932988 LZGCCJYMLRQGHI-RDTXWAMCSA-N 465.275 2.824 0 40 JFAB COc1ccc(S(=O)(=O)NCc2ccccc2-n2ccnc2C)cc1C(=O)N1CCCC1 44899937 CYOVFMWGFFAXBP-UHFFFAOYSA-N 454.552 2.904 0 40 JFAB O=C(CCn1c(=O)[nH]c(=O)c2ccccc21)NCc1ccc(Cn2cnc3ccccc32)cc1 69948242 DPWWQYYAFHAOGE-UHFFFAOYSA-N 453.502 2.794 0 40 JFAB CCCS(=O)(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)C[C@H]1c1cccc(OC)c1 79112510 ZIGGRPUAKJVPRO-FQEVSTJZSA-N 451.570 2.958 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 222770638 JGJBTHJFWWIIQQ-CYBMUJFWSA-N 498.388 2.691 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 223129224 ZGYPOWWJXJERTO-GOSISDBHSA-N 482.002 2.668 0 40 JFAB COc1ccc(CCNS(=O)(=O)c2nnc(NC(=O)c3ccccc3C)s2)cc1OC 223295120 GQMKCCPVJWRJHX-UHFFFAOYSA-N 462.553 2.637 0 40 JFAB CC(C)(C)c1ccccc1OCCNC(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O 223692418 WYUQNRZAPYHXIS-UHFFFAOYSA-N 462.568 2.717 0 40 JFAB O=C(NCCOc1ccc(F)cc1)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 223997037 UADIYMVVUVZXDZ-QFIPXVFZSA-N 456.495 2.977 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 224160081 LWVUURNVDLJMSJ-OAQYLSRUSA-N 463.575 2.844 0 40 JFAB COC(=O)c1c(NC(=O)CN2CCC[C@H]2C(=O)NCc2ccco2)sc2c1CC[C@@H](C)C2 230056050 JZXPRGIHBYZVML-PBHICJAKSA-N 459.568 2.972 0 40 JFAB O=C(C[C@@H]1N=C(O)N(CCc2c[nH]c3ccccc23)C1=O)NC[C@H]1CCCN2CCCC[C@@H]12 252548516 PZDJQUNSZMDEKQ-COPCDDAFSA-N 451.571 2.606 0 40 JFAB CCc1cc(C(=O)N2CCC[C@](COc3ccc(F)cc3)(CC(=O)N3CCOCC3)C2)on1 257344271 ZWJHMOSNGRHFGF-DEOSSOPVSA-N 459.518 2.926 0 40 JFAB COc1cccc(CN(C(=O)CN(c2ccc(F)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1 260774538 XQTRJTJRWKIVSW-QGZVFWFLSA-N 479.574 2.542 0 40 JFAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1 408597763 XZZSGCTZPKVIFQ-INIZCTEOSA-N 451.976 2.673 0 40 JFAB COc1ccccc1N(CC(=O)Nc1ccccc1C(N)=O)S(=O)(=O)c1ccc(C)cc1 409028455 MSVGQTCOHNXWQU-UHFFFAOYSA-N 453.520 2.937 0 40 JFAB CC(=O)N1CCN(Cc2cccc(OCCn3cc(C)cn3)c2)C[C@](O)(COc2ccccc2)C1 585279060 CGSSOUNKNXEEQN-HHHXNRCGSA-N 478.593 2.745 0 40 JFAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)cc2)n1 945157 JNDAJVHXDZJEIX-UHFFFAOYSA-N 479.518 2.800 0 40 JFAB COc1cccc(C(=O)N2CCC(c3nc(=O)c4nnn(Cc5cccc(F)c5)c4[nH]3)CC2)c1 1355247 NJQWXJRXTKDFFP-UHFFFAOYSA-N 462.485 2.730 0 40 JFAB Cc1ccc([C@]2(C)NC(=O)N(CC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)C2=O)cc1 2646326 PIWOKQMSDQXYHD-DEOSSOPVSA-N 469.563 2.820 0 40 JFAB O=C(COC(=O)c1c(Cl)cccc1Cl)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 2653696 MYRFFPXWQKMYJA-UHFFFAOYSA-N 473.334 2.810 0 40 JFAB COc1ccc(-n2nc3c(c2NC(=O)c2cc4ccccc4oc2=O)CS(=O)(=O)C3)cc1 3009454 NWWQNYMIZHUQHX-UHFFFAOYSA-N 451.460 2.668 0 40 JFAB C[C@H](OC(=O)c1c2c(nc3ccccc13)CCCC2)C(=O)Nc1ccc(S(N)(=O)=O)cc1 3520711 DMQCCZZMZHVNDL-AWEZNQCLSA-N 453.520 2.945 0 40 JFAB COc1ccc(C(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(S(=O)(=O)c3ccccc3)C2)cc1 4236284 DRZHFABPJLBFGB-PKOBYXMFSA-N 479.558 2.917 0 40 JFAB biogenic,in-vitro CCOc1ccc2[nH]c(SCC(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4)C3)nc2c1 6150621 OHLMROWHSNMTIQ-UHFFFAOYSA-N 460.581 2.853 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1)c1cc2c(s1)CCCCC2 8719520 YIKKZBFCTDEPTC-INIZCTEOSA-N 468.622 2.735 0 40 JFAB COc1cc(C(=O)OCC(=O)N2C[C@H](C)O[C@@H](C)C2)ccc1OCC(=O)Nc1ccc(F)cc1 8824239 LAHUPHOZXAITSN-HOTGVXAUSA-N 474.485 2.644 0 40 JFAB COc1cc([C@H]2c3c(n[nH]c3-c3cc(C)cc(C)c3O)C(=O)N2CCO)cc(OC)c1OC 9124055 BQRSUMYWSGCJEW-NRFANRHFSA-N 453.495 2.962 0 40 JFAB CCN(CC)c1ccc(-c2nnc(SCC(=O)N(CC)[C@H]3CCS(=O)(=O)C3)o2)cc1 9126242 HLTRUCWIUIBNPA-KRWDZBQOSA-N 452.602 2.711 0 40 JFAB CCCCN(C(=O)CSc1nnc(-c2c[nH]c3ccccc23)o1)c1c(N)n(CCC)c(=O)[nH]c1=O 9283317 UGOXVMHYDMWSJH-UHFFFAOYSA-N 497.581 2.986 0 40 JFAB CN(C)CCN(C(=O)c1ccc(S(=O)(=O)N(C)C)cc1)c1nc2c(F)cccc2s1 9603976 LAYWGTIJWXODAK-UHFFFAOYSA-N 450.561 2.894 0 40 JFAB CC[C@@H]1CCc2sc(-c3nnc(S[C@@H](C)C(=O)N[C@@H]4CCS(=O)(=O)C4)n3C)cc2C1 9789243 IGDLJKKXXWHJMB-GZBFAFLISA-N 468.670 2.842 0 40 JFAB Cc1cn2c3c(=O)n(Cc4ccc(Br)cc4)c(=O)n(C)c3nc2n1-c1ccccc1N 10103768 GPNBTQZUMOLBJB-UHFFFAOYSA-N 479.338 2.840 0 40 JFAB CCOc1ccc(N(CC(=O)NCCN(C)C)S(=O)(=O)c2ccc(SC)cc2)cc1 10111581 XUMFHPXSOAUVMU-UHFFFAOYSA-N 451.614 2.680 0 40 JFAB COc1ccccc1N(CC(=O)NC1CCCC1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1 12480719 XVRXXZMGRABVKQ-UHFFFAOYSA-N 452.490 2.580 0 40 JFAB O=C(CN1C[C@@H](C(=O)N2CCOCC2)Oc2ccccc21)Nc1ccc(Br)cc1 12522386 WBAKLCSTAOJYCU-IBGZPJMESA-N 460.328 2.514 0 40 JFAB COc1ccc(CC(=O)NC2CCN(CC(=O)Nc3ccc4c(c3)CCC4)CC2)cc1OC 12644708 XUWJPUJDSNHEDS-UHFFFAOYSA-N 451.567 2.954 0 40 JFAB O=C(c1ccc(Cl)cc1)N1CCC[C@H](C(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)C1 12794780 POJQUULIHIDLIJ-CVDCTZTESA-N 497.979 2.703 0 40 JFAB CCN1C[C@@H](CN(C)C(=O)CCc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)Oc2ccccc21 12795949 KHVWVEZHSAGABE-LJQANCHMSA-N 472.549 2.787 0 40 JFAB COc1cccc(CC(=O)N(Cc2ccco2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1 12798769 PXKQRPXDNONKPT-UHFFFAOYSA-N 460.490 2.545 0 40 JFAB CCN(CC(=O)Nc1c(F)cccc1F)C(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 12911535 BYPUYFRKJBPIMN-UHFFFAOYSA-N 483.512 2.992 0 40 JFAB CC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)N1CCN(S(=O)(=O)c4ccc(Cl)s4)CC1)(C3)C2 13001260 CQYQLOVOXNZMEZ-XBLGPDGASA-N 486.059 2.710 0 40 JFAB COc1ccc(CC(=O)N[C@@H]2CCSc3ccc(F)cc32)cc1S(=O)(=O)N1CCOCC1 13006691 VBOQMPFOYPTSJT-GOSISDBHSA-N 480.583 2.751 0 40 JFAB O=C(c1ccc(N2C(=O)CCC2=O)cc1)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 13012062 XJNUNMCPTWDKET-UHFFFAOYSA-N 496.372 2.794 0 40 JFAB COc1cc(C[C@H](NC(C)=O)C(=O)NC2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc(OC)c1 13085498 WYCUASYSJMJXML-QHCPKHFHSA-N 487.984 2.825 0 40 JFAB Cn1c(=O)n(CC(=O)O)c(=O)c2c1nc1n(-c3ccc(Br)cc3)c(-c3ccccc3)cn21 13691845 QJXLTTWOUGYTSZ-UHFFFAOYSA-N 494.305 2.653 0 40 JFAB CC(=O)Nc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc3c(c2)SC2=NS(=O)(=O)CCN23)cc1 14093683 NSZVINDOSAXKEK-GFCCVEGCSA-N 473.532 2.685 0 40 JFAB NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)Cn1cnc2scc(-c3cccs3)c2c1=O 14246572 XCJCAVSZHGTJJG-INIZCTEOSA-N 450.545 2.625 0 40 JFAB COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1 19372199 VJAMPMOSJOGZNV-UHFFFAOYSA-N 464.522 2.748 0 40 JFAB CCOC(=O)c1c(NC(=O)CSc2nnc(C3CC3)n2C[C@H]2CCCO2)sc(C(N)=O)c1C 20168077 BQIRUZBXLVOSLN-CYBMUJFWSA-N 493.611 2.711 0 40 JFAB COCCC(=O)N[C@H]1CC[C@]2(C)CC[C@@H]([C@H](C)C(=O)N3CCC[C@@H]3COC)[C@H](O)[C@H]2[C@@H]1C 20467105 UHFKRQWXMSOFQO-JVPIGSJLSA-N 452.636 2.605 0 40 JFAB biogenic,in-vitro CCN(CC)CCn1c(NC(=O)CN2C(=O)N[C@@]3(CCCC[C@@H]3C)C2=O)nc2ccccc21 22284911 HSONEKMGGHHQLY-BXKMTCNYSA-N 454.575 2.817 0 40 JFAB O=C(CSc1nc(=O)n(CCN2CCOCC2)c2c1CCCC2)Nc1ccc(Cl)cc1 22909123 DCSZIKAPGYGBJD-UHFFFAOYSA-N 463.003 2.839 0 40 JFAB COC(=O)c1c(NC(=O)CSc2nnc([C@H]3CCCO3)n2N)sc2c1CC[C@@H](C)C2 32946423 QFILREHVAQSTBX-ZYHUDNBSSA-N 451.574 2.547 0 40 JFAB Cn1cc(C(=O)NCc2ccc(F)cc2)c(S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)n1 49400559 AJEBTUVWSUKZTJ-UHFFFAOYSA-N 491.976 2.654 0 40 JFAB CC(C)CCn1c(N2CCN(Cc3ccc(Br)cc3)CC2)nc2c1c(=O)[nH]c(=O)n2C 56952523 DYWNDNPXZUPIKK-UHFFFAOYSA-N 489.418 2.554 0 40 JFAB NS(=O)(=O)c1ccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1 59942110 KNWNNOHJTHHBAT-UHFFFAOYSA-N 486.015 2.950 0 40 JFAB CCS(=O)(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)C[C@H]1c1ccc(OC)cc1OC 89274321 ZSUMAQRVCZBYGU-IBGZPJMESA-N 467.569 2.576 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(OC)ccc3n2CC(=O)OC)cc1 100876948 QUDYXJIYQXTDSY-FCQUAONHSA-N 491.591 2.656 0 40 JFAB CCc1cccc(C)c1NC(=O)CSc1nnc([C@H](CO)NC(=O)c2ccc(OC)cc2)n1C 108160794 IYSSHKACNIAZFE-IBGZPJMESA-N 483.594 2.889 0 40 JFAB Cc1c(NC(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)c(=O)n(-c2ccccc2)n1C 113965348 NUAAXASSXYZWCJ-UHFFFAOYSA-N 478.521 2.948 0 40 JFAB CO[C@@H]1O[C@@]23CC[C@]4(O)C[C@@H](OC(C)=O)CC[C@@]14[C@H]2CC[C@]1(C)[C@@H](C(=O)COC(C)=O)CC[C@H]13 119197656 KEOOAUOUZQFIKC-GCFMLQCNSA-N 478.582 2.930 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1)S(C)(=O)=O 222649394 PLLHLMFSOMPPKX-CQSZACIVSA-N 472.394 2.923 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 223140361 VWHUPSHYZSIUHE-HXUWFJFHSA-N 466.003 2.822 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O 224108455 HHINGDFUFLYZDF-HXUWFJFHSA-N 475.611 2.795 0 40 JFAB COC(=O)c1c(NC(=O)CN(Cc2ccccc2F)S(C)(=O)=O)sc2c1CCCC2 224914861 UBJMCNJRFJGRLA-UHFFFAOYSA-N 454.545 2.953 0 40 JFAB COc1ccc(N(CCCC(=O)N(C)Cc2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1 225624021 BUZBATANIJGEQY-UHFFFAOYSA-N 450.557 2.917 0 40 JFAB O=C(NCCSc1ncn[nH]1)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Cl)cc1 225843733 PYJLCIZTOVWQTA-UHFFFAOYSA-N 463.972 2.732 0 40 JFAB COc1ccccc1C(=O)N1CC[C@H](Cc2nc(Nc3cc(C)n[nH]3)cc(N3CCN(C)CC3)n2)C1 257265806 MAKCDYNLWKWDIX-LJQANCHMSA-N 490.612 2.717 0 40 JFAB COc1ccc(S(=O)(=O)NCCSCc2cccc(C)c2)cc1C(=O)N1CCOCC1 408693380 REVJEJLIJBWOKC-UHFFFAOYSA-N 464.609 2.688 0 40 JFAB CCS(=O)(=O)N(CC(=O)N1CCN(c2cccc(C)c2C)CC1)c1ccc2c(c1)OCCO2 408706222 XUEJACVTGSDNQY-UHFFFAOYSA-N 473.595 2.580 0 40 JFAB O=C(c1ccc2n[nH]cc2c1)N1CCC[C@@H](C(=O)N2CCC(c3nnc4ccccn34)CC2)C1 511466430 TVATXTBEOIVNRO-LJQANCHMSA-N 457.538 2.864 0 40 JFAB Cc1cc(C)cc(C(=O)N2CCN3CCn4c(C(=O)NCC5CCCCC5)nnc4[C@@H]3C2)c1 585109962 VQHMMJOAIZWBIH-NRFANRHFSA-N 450.587 2.718 0 40 JFAB COC(=O)c1cccc(S(=O)(=O)N(Cc2cc3cc(C)ccc3[nH]c2=O)C[C@H]2CCCO2)c1 913996 IYYQARNMHVWDEJ-HXUWFJFHSA-N 470.547 2.993 0 40 JFAB CCN(CC)C(=O)c1ccc(NC(=O)CSc2nnnn2-c2cc(OC)ccc2OC)cc1 932166 AFQOFXNNFDTXHC-UHFFFAOYSA-N 470.555 2.892 0 40 JFAB CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)[C@@H](C)N1CCC2(CC1)OCCO2 2247931 OVAASBPSJWVMBW-CQSZACIVSA-N 461.515 2.528 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc2nnn(OCC(=O)NC(c3ccccc3)c3ccccc3)c2c1 3445303 RTRYVYBOLDTZJU-UHFFFAOYSA-N 493.589 2.796 0 40 JFAB CCOC(=O)Cn1nc2oc(=O)c(CCN3CCN(c4ccccc4OC)CC3)c(C)c2c1C 5460066 WWZNEVRKXCRHLH-UHFFFAOYSA-N 468.554 2.543 0 40 JFAB COc1ccc(CCNC(=O)COC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1OC 8788696 LBGUBLLFETWTCX-VQHVLOKHSA-N 459.495 2.645 0 40 JFAB CCOC(=O)c1c(NC(=O)CN2C(=O)c3ccccc3C2=O)sc2c1CCN(C(C)C)C2 8793070 HAGOSKVCTSPTBD-UHFFFAOYSA-N 455.536 2.926 0 40 JFAB COCCCn1c(S[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)nc2ccccc2c1=O 8882302 JTLFPYUZJXKQKR-HNNXBMFYSA-N 455.536 2.959 0 40 JFAB O=C(CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)Nc1ccccc1C(=O)NCc1ccco1 9217994 DVDPIXSLMAOBCE-RUZDIDTESA-N 458.474 2.542 0 40 JFAB COc1ccc([C@@H]2CC(=O)N(CC(=O)N3CCCC3)c3ccccc3S2(=O)=O)cc1OC 9416662 LNEAJYXNEOMQMZ-NRFANRHFSA-N 458.536 2.578 0 40 JFAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21 9450401 DYTVGUQHVHFXGD-QFIPXVFZSA-N 477.590 2.778 0 40 JFAB C[C@H]1CCCC[C@@H]1N1C(=O)C(=O)N(CC(=O)Nc2ccccc2C(=O)NCc2ccccc2)C1=O 9535808 NTRKHDIOTFOHIC-UWJYYQICSA-N 476.533 2.925 0 40 JFAB COc1cc2c(cc1OC)[C@@H](C)N(C(=O)N[C@@H]1CC(=O)N(c3ccc4c(c3)OCCO4)C1)CC2 9568817 VIKDFMYDPKSQKE-NVXWUHKLSA-N 467.522 2.909 0 40 JFAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)c1cccnc1Cl 9579985 BKBROSAVZXVQOR-UHFFFAOYSA-N 450.948 2.608 0 40 JFAB O=C(CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O)Nc1ccccc1C(=O)NCc1ccccc1 9596462 XIPRSVCAZBSEQI-MHZLTWQESA-N 484.512 2.785 0 40 JFAB O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)c1ccc(Br)cc1 9632933 JBQHRPZZLZXYBV-UHFFFAOYSA-N 486.315 2.649 0 40 JFAB COc1ccc2cc(CN(C)C(=O)CSc3nnc(C[C@@H]4CCS(=O)(=O)C4)n3C)ccc2c1 9666241 VXEMGFCBRICLEZ-KRWDZBQOSA-N 488.635 2.705 0 40 JFAB CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1OS(=O)(=O)c1ccc(OC)c(OC)c1 9761637 DFSCWWOCVQOZRD-UHFFFAOYSA-N 474.491 2.503 0 40 JFAB C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N(C)Cc1ccccc1N1CCOCC1 9875638 CIIPEGBYLNPSAK-FQEVSTJZSA-N 486.638 2.767 0 40 JFAB O=C(NN1C(=O)NC2(CCCCC2)C1=O)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1 9958851 KKQDNKCKLAWFJE-UHFFFAOYSA-N 460.487 2.526 0 40 JFAB Cc1nc2ccccc2n1CCNC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 10626865 SITQRJKHDTVMFL-UHFFFAOYSA-N 472.475 2.834 0 40 JFAB CCc1cc(=O)oc2c(C)c(O[C@H](C)C(=O)NCC(=O)N3CC[C@]4(O)CCCC[C@@H]4C3)ccc12 11866990 YAQVVCZXSMJVCM-MIRXNBLZSA-N 470.566 2.701 0 40 JFAB Cc1cc(N2C(=O)CCS2(=O)=O)cc(C)c1S(=O)(=O)Nc1ccccc1Br 11906447 CMZSEZUUPYYLIP-UHFFFAOYSA-N 473.370 2.933 0 40 JFAB O=C1C[C@H](c2ccc(S(=O)(=O)N3CCN(c4nc(-c5ccccc5)cs4)CC3)cc2)CN1 12377017 OWFZDNSCYTYLRY-IBGZPJMESA-N 468.604 2.925 0 40 JFAB COc1ccccc1CCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 12527651 RGSYQPFKNFVRMY-UHFFFAOYSA-N 473.595 2.888 0 40 JFAB Cc1ccccc1-n1ccnc1SCC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 12535055 WAZAUMHZJBNGNE-UHFFFAOYSA-N 474.583 2.945 0 40 JFAB Cc1oc2cc(O[C@H](C)C(=O)N[C@@H]3CCS(=O)(=O)C3)ccc2c(=O)c1Oc1ccccc1 12599316 BZWNZRSUNVNSHE-HZPDHXFCSA-N 457.504 2.964 0 40 JFAB C[C@@H](OC(=O)c1cc(C2CC2)nn1-c1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 12905426 JMWAMBMEVAUNSF-CQSZACIVSA-N 454.508 2.581 0 40 JFAB CCOc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 13059892 FKZAIRLBDULSGO-UHFFFAOYSA-N 459.568 2.959 0 40 JFAB CNC(=O)[C@H]1CN(C(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)c2ccccc2O1 13114252 RHXZTTWRASENKF-MRXNPFEDSA-N 466.544 2.727 0 40 JFAB CCc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NCCOC)c1ccncc1 13509295 LYXYTASJOAZDNP-VWLOTQADSA-N 472.549 2.926 0 40 JFAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)[C@H](C)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O 13684180 MOZUUTYNJPFUGH-BZSNNMDCSA-N 471.554 2.599 0 40 JFAB O=C(N[C@@H]1CCS(=O)(=O)C1)c1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)sc2c1 13721366 CLRLCAYULQKQJC-CYBMUJFWSA-N 485.996 2.667 0 40 JFAB O=C(NCCc1ccc(F)cc1)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1 16640212 KLBXNXGKZAIQRY-UHFFFAOYSA-N 454.483 2.769 0 40 JFAB COc1ccccc1CN(C)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O 20455530 UNXGAQWEHUYTJG-UHFFFAOYSA-N 488.347 2.724 0 40 JFAB COc1ccc(-n2ncc3c(=O)n(Cc4nc(-c5ccc(OC)c(OC)c5)no4)cnc32)cc1 21364072 BTISLCPPVJQMSE-UHFFFAOYSA-N 460.450 2.706 0 40 JFAB Cc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3cccc(C(=O)NCC(F)(F)F)c3)C2=O)cc1 21625585 SVALPEQBDZCZLG-OAQYLSRUSA-N 462.428 2.693 0 40 JFAB Cc1c(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3F)CC2)c(=O)n(-c2ccccc2)n1C 21787913 MXZOIMUTHNIVCR-UHFFFAOYSA-N 486.569 2.804 0 40 JFAB Cc1ccccc1CN1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)CC1 23872985 DIWTTWWUMSAWBD-UHFFFAOYSA-N 499.633 2.511 0 40 JFAB CC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)OCC(=O)N1CCN(Cc3ccccc3)C1=O)C2=O 24829138 YVTVJYROXATHEJ-UHFFFAOYSA-N 498.580 2.521 0 40 JFAB NC(=O)[C@H]1CC(C(=O)OCC(=O)N(CC(F)(F)F)c2ccc(Cl)cc2)=NN1c1ccccc1 24923786 KLSNZIKUIRAHCZ-QGZVFWFLSA-N 482.846 2.899 0 40 JFAB CCS(=O)(=O)N1C[C@H](C(=O)Nc2ccccc2C(=O)NCc2cccnc2)Oc2ccccc21 26112866 MLQCLBJWYWERAO-JOCHJYFZSA-N 480.546 2.567 0 40 JFAB O=C(NCc1ccc(CN2CCOCC2)cc1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 29882385 QAHTZAUOIPAFMV-NRFANRHFSA-N 492.041 2.889 0 40 JFAB O=C(CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 35310608 OIPXIYIUQTYUTP-DRTMAPTHSA-N 497.617 2.740 0 40 JFAB COc1ccc(NC(=O)CN2CCC3(CC2)N=C(c2ccc(C)c(C)c2)C(=O)N3)cc1OC 35430819 HZFUTZDLYNONKH-UHFFFAOYSA-N 450.539 2.670 0 40 JFAB COc1ccc([C@H](CNC(=O)C2=C(c3ccccc3)S(=O)(=O)CCO2)N2CCCC2)cc1 36357342 UFQCJHYYOAJZCQ-NRFANRHFSA-N 456.564 2.762 0 40 JFAB CCOC(=O)C1CCN([C@@H](c2cc3c(C)cc(C)cc3[nH]c2=O)c2nnnn2C[C@H]2CCCO2)CC1 57589911 UUOMRKLIGCPSKJ-XXBNENTESA-N 494.596 2.675 0 40 JFAB CNS(=O)(=O)c1ccc(CNC(=O)NC[C@@H](c2cccs2)N2CCC(C)CC2)s1 58331399 QXDOMYSOJWBSIY-INIZCTEOSA-N 456.659 2.990 0 40 JFAB CCOC(=O)c1ccc(N2C(=O)C[C@@H](N3CCN(Cc4ccc(Cl)cc4)CC3)C2=O)cc1 100095677 OFWLZCKEIHVNHH-OAQYLSRUSA-N 455.942 2.966 0 40 JFAB CCC(C)(C)NC(=O)[C@H]1N(C2CCCC2)C(=O)[C@H]2[C@@H](C(=O)NCc3cccs3)[C@H]3C=C[C@@]21O3 100435303 OFTGLLBKGULVDB-VQBGDGMRSA-N 471.623 2.762 0 40 JFAB COc1ccc(C(=O)Oc2ccc(/C=C3/SC(=O)N(CC(=O)N4CCOCC4)C3=O)cc2)cc1 214658995 CYGLAGKBXXSMSP-XSFVSMFZSA-N 482.514 2.810 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O 222437046 CFUOBRYSUSNGNM-LJQANCHMSA-N 475.611 2.713 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 223210080 LTBJFRFLBRECLI-OAQYLSRUSA-N 463.575 2.762 0 40 JFAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 223294032 DTONPOUCQHYWIW-FQEVSTJZSA-N 485.606 2.862 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O 224367562 WGVUWYLTRQZDDB-HXUWFJFHSA-N 493.601 2.934 0 40 JFAB COC(=O)c1cc(NC(=S)N2CCN(C3Cc4ccccc4C3)CC2)cc(C(=O)OC)c1 225211275 ODSBHRDAYPMQSJ-UHFFFAOYSA-N 453.564 2.742 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCc3cc(C(=O)NCCSc4nc(C)n[nH]4)ccc32)cc1 225846005 YQPCOXJLZHRCFM-UHFFFAOYSA-N 457.581 2.695 0 40 JFAB CC1(C)[C@@H]2C[C@@H]1CC=C2COC[C@H](O)CNCCNC[C@@H](O)COCC1=CC[C@H]2C[C@H]1C2(C)C 245228307 OVDYHCLWWAYGJZ-XOGRSFEHSA-N 476.702 2.905 0 40 JFAB CCc1ccc(NC(=O)CN2C[C@]3(NC(C)=O)CN(C(C)=O)CC[C@@H]3[C@H]2c2ccccc2)cc1 257318366 VNPPTGCNUIUCJH-ZRJLEYOISA-N 462.594 2.988 0 40 JFAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 261009222 TWGBLJQPFLRTCH-UXHICEINSA-N 489.638 2.956 0 40 JFAB Cc1ccc(-c2nnc3n(c2=O)CCC32CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1 306128003 GNOXJAIZSKFSIH-UHFFFAOYSA-N 450.564 2.881 0 40 JFAB COC(=O)c1cc(NS(=O)(=O)c2ccc(OC)c(Br)c2)cc(C(=O)OC)c1 408621141 OFUUUDHKCYUMDQ-UHFFFAOYSA-N 458.286 2.832 0 40 JFAB COc1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 408666735 ROTGHVXAXLRJDO-CYELZPNWSA-N 476.529 2.819 0 40 JFAB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccncc3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC 409105693 NYHQORCWUCBKGE-XOYGFPHKSA-N 492.601 2.516 0 40 JFAB CN1CC(=O)N(CCCOc2ccc(CN3CCC[C@](O)(COc4ccccc4)C3)cc2)C1=O 585280652 QRTWMGOSSAGPSI-AREMUKBSSA-N 467.566 2.755 0 40 JFAB C[C@@H]1NC(=O)C2(CCCCOCCCNC1=O)CCN(C(=O)CCCOc1ccccc1F)CC2 643564056 ALIPDRUSICMLLT-FQEVSTJZSA-N 491.604 2.805 0 40 JFAB O=C1NCCCCCOc2ccc(C(=O)NCCN3CCOCC3)cc2Cc2cccc1c2 643577089 DSDRUFQRSBKDJZ-UHFFFAOYSA-N 451.567 2.632 0 40 JFAB CN1CCN(C(=O)C[C@]2(COc3cccc(Cl)c3)CN(C(=O)c3ccccc3)CCO2)CC1 2037905385 VTIUZNSKMIEPLJ-RUZDIDTESA-N 471.985 2.794 0 40 JFAB CCN(CC)S(=O)(=O)c1cccc(C(=O)O[C@@H](C)C(=O)c2[nH]c(C)c(C(=O)OC)c2C)c1 3448935 HGSNWYJIOKBDBR-HNNXBMFYSA-N 464.540 2.877 0 40 JFAB CCOC(=O)N1CCN(C(=O)CS(=O)(=O)c2cn(Cc3ccc(F)cc3)c3ccccc23)CC1 4766232 SHPAYQHZWRLJHN-UHFFFAOYSA-N 487.553 2.903 0 40 JFAB CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nc4ccccc4o3)CC2)cc1 8692952 QKXPCDQSWWTJOT-UHFFFAOYSA-N 489.575 2.630 0 40 JFAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)N3CCC[C@H]3c3ccc4c(c3)OCCCO4)C2=O)cc1 8735964 TYRZDEYKPIRYCN-RXFWQSSRSA-N 479.533 2.987 0 40 JFAB CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@@H](CC(C)C)C(=O)O)CC1 8918339 LLUCTPCEFWTWAT-SZMVWBNQSA-N 455.596 2.780 0 40 JFAB biogenic COc1ccc(-c2nnc(SCC(=O)c3c(N)n(CC(C)C)c(=O)n(C)c3=O)n2C(C)C)cc1 9129009 AFTASMYKQLWWJA-UHFFFAOYSA-N 486.598 2.608 0 40 JFAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)OC)C2=O)cc(I)c1O 9136657 HUGIYQPTWFBOGG-IZZDOVSWSA-N 463.249 2.605 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 9347899 ISHSZIWGWAFUIE-WYWXSHKMSA-N 478.526 2.536 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)COc2ccc(Br)cc2CO)cc1 9442640 YUJVXNCFAKMMMY-UHFFFAOYSA-N 471.373 2.989 0 40 JFAB COc1ccc([C@@H](CNC(=O)CN(C)S(=O)(=O)c2cccs2)N2CCCCC2)cc1 9465063 CFUHERSBLRDRSR-LJQANCHMSA-N 451.614 2.721 0 40 JFAB C[C@@]1(CCc2ccccc2)NC(=O)N(CC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)C1=O 9515712 FTWBJQZOWMQOPX-SANMLTNESA-N 462.550 2.807 0 40 JFAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)Cn2nnc(-c3ccsc3)n2)cc1 9737503 NMFJKZMOXMLIRI-UHFFFAOYSA-N 468.564 2.861 0 40 JFAB O=C(NCC[C@@H]1CCCCN1S(=O)(=O)c1ccccc1)C(=O)NCc1ccc(Cl)cc1 9742880 LTDGORKZRPOBHJ-IBGZPJMESA-N 463.987 2.706 0 40 JFAB CNS(=O)(=O)c1cccc(C(=O)OCC(=O)N(Cc2ccccc2)Cc2ccccc2)c1 10215175 RYQOHCJQHKTUCO-UHFFFAOYSA-N 452.532 2.981 0 40 JFAB COc1ccc(S(N)(=O)=O)cc1C(=O)OCC(=O)N(Cc1ccccc1)Cc1ccccc1 10455882 FAHUHYGBRJYDAC-UHFFFAOYSA-N 468.531 2.728 0 40 JFAB O=C(OCc1nnc(-c2ccccc2)o1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 10792594 GRVPKJYHNHIANI-UHFFFAOYSA-N 463.899 2.768 0 40 JFAB CN(CC(=O)N1CC=C(c2c[nH]c3ccccc23)CC1)S(=O)(=O)c1ccc2c(c1)OCCO2 11075867 WIDXTEBSXHPIAU-UHFFFAOYSA-N 467.547 2.876 0 40 JFAB O=C1CN(CCCc2ccccc2)[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1 12000348 LAFSGEDVJOTFJJ-WOJBJXKFSA-N 463.397 2.896 0 40 JFAB CCOC(=O)[C@H]1CCCN(C(=O)c2cc(CN3C(=O)c4ccccc4C3=O)ccc2OC)C1 12918429 XRMFLQMEPGGDBK-KRWDZBQOSA-N 450.491 2.907 0 40 JFAB O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NCc1ccc(CN2CCCCC2)cc1 13121061 CLKPKOFFCSUBSQ-UHFFFAOYSA-N 485.650 2.942 0 40 JFAB Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2C)cc1S(=O)(=O)N1CCOCC1 13141224 ORGTVRWFILUVST-UHFFFAOYSA-N 487.607 2.542 0 40 JFAB COc1ccc([C@@H](c2nnnn2C[C@@H]2CCCO2)N2CCN(c3ccc(F)cc3)CC2)cc1OC 13504499 DEDYXPDSPHGVIC-URXFXBBRSA-N 482.560 2.920 0 40 JFAB CC(=O)N[C@@H](Cc1cccc(F)c1)C(=O)NC1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 13565729 GHTLIDOOHLDFLB-VWLOTQADSA-N 497.592 2.996 0 40 JFAB CC1(C)CS(=O)(=O)N(c2ccc(S(=O)(=O)NCCc3ccc(Cl)cc3)cc2)C1=O 13691508 PWSQSEDLIQAPSV-UHFFFAOYSA-N 456.973 2.564 0 40 JFAB O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCC[C@H](c2nnc3ccccn23)C1 13731785 LLJKXNGUKUFNLE-IBGZPJMESA-N 453.568 2.924 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCn3cnc4sc(C)c(C)c4c3=O)CC2)cc1C 14857053 SYTDBBPNSCCBFR-UHFFFAOYSA-N 488.635 2.615 0 40 JFAB O=C(Cn1c(C(F)(F)F)nc2ccccc21)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 15315073 YVWLRVFCXOBJEV-UHFFFAOYSA-N 468.457 2.715 0 40 JFAB O=C(Cn1c(CO)cnc1SCC(=O)Nc1ccc(F)cc1F)NCc1ccc(F)cc1 17155885 JFYYPDDBOQUZJM-UHFFFAOYSA-N 464.469 2.840 0 40 JFAB COc1ccc([C@H](C)NC(=O)CN(C)S(=O)(=O)c2cc(Cl)ccc2OC)cc1OC 20015687 GIRYQWNORZDDLT-ZDUSSCGKSA-N 456.948 2.864 0 40 JFAB CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(Cl)cc1 20236923 LLMSYBHBOSCNDW-UHFFFAOYSA-N 486.015 2.919 0 40 JFAB CCOc1cc(CNCCCSc2nnnn2-c2ccccc2)cc(Cl)c1OCC(N)=O 22108948 WXBYGCXHTLAHIL-UHFFFAOYSA-N 476.990 2.851 0 40 JFAB COc1ccc(F)cc1S(=O)(=O)NCCc1ccc(S(=O)(=O)N2CCCCC2)cc1 22228043 MZFDPMWAJZHOCT-UHFFFAOYSA-N 456.561 2.530 0 40 JFAB O=C(NCCc1ccc(S(=O)(=O)NC2CCCCC2)cc1)C(=O)NCc1ccc(Cl)cc1 22228274 YOWWQTAGSDXIHH-UHFFFAOYSA-N 478.014 2.926 0 40 JFAB O=C(c1ccc(CN2C(=O)CCC2=O)cc1)N1CCN(CCOc2ccccc2Cl)CC1 24874103 XCKATACMIUSVIF-UHFFFAOYSA-N 455.942 2.826 0 40 JFAB CCOC(=O)c1csc(-n2nc(C(=O)N3CCN(c4ncccn4)CC3)cc2-c2ccccc2)n1 25186301 OLUACMGXXXADJL-UHFFFAOYSA-N 489.561 2.925 0 40 JFAB NC(=O)N[C@H](CC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccc(Br)c1 25263275 YJEPVPLPBROBJR-GOSISDBHSA-N 459.344 2.992 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3CCCN(C(=O)OC(C)(C)C)C3)CC2)s1 25680917 NKMRSOCWXPRBNM-INIZCTEOSA-N 457.618 2.537 0 40 JFAB COc1ccc(F)cc1S(=O)(=O)N1CCC(C(=O)N2CCN(Cc3ccccc3)CC2)CC1 25767314 PLUNMWPHJXGSQI-UHFFFAOYSA-N 475.586 2.579 0 40 JFAB CCN1CCc2nc(NC(=O)[C@H]3CC(=O)N(CCc4ccc(OC)c(OC)c4)C3)sc2C1 32969097 JDLOVIRYXMOJRP-INIZCTEOSA-N 458.584 2.568 0 40 JFAB Cc1nn(-c2ccccc2)c(C)c1CN(C)CC(=O)N1CCN(CC(=O)Nc2cccc(F)c2)CC1 35269297 UZIIBGDRKBWZHO-UHFFFAOYSA-N 492.599 2.843 0 40 JFAB COc1ccc(Cl)cc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1 36051270 BOIYETXMXTZNHY-UHFFFAOYSA-N 451.976 2.910 0 40 JFAB C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4C[C@@H](O)[C@@]5(O)C[C@@H](O)[C@H](O)C[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 38140890 JASYOPOIUHUBJK-XLYQSDPOSA-N 464.643 2.850 0 40 JFAB biogenic COCc1nnc(NC(=O)[C@H]2c3ccccc3C(=O)N(C)[C@H]2c2ccc3c(c2)OCO3)s1 40287356 ZGWLMPUYRRKKGV-OALUTQOASA-N 452.492 2.962 0 40 JFAB CCn1cc(C(=O)NCc2ccccc2)c(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)n1 49400497 RIUDWBBVHDJSFS-UHFFFAOYSA-N 488.013 2.997 0 40 JFAB CCCn1c(N)c(C(=O)CN(C)[C@@H](C)c2cccc(NC(=O)c3ccccc3)c2)c(=O)[nH]c1=O 57763562 UQPQGMNFTHREDK-INIZCTEOSA-N 463.538 2.657 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC)c(=O)n2[C@@H]1c1ccc(OC)cc1OC 59418383 QSUDMGOBLMWOJE-QCHPHUCNSA-N 494.569 2.824 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(O)c(OC)c3)c(=O)n2[C@H]1c1ccc(F)cc1 59600487 PLXNSFKSEASEIL-SRKIZSPNSA-N 498.532 2.660 0 40 JFAB CC(C)C[C@H](C(=O)O)N1C(=O)[C@@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5cccnc5)[C@H]34)[C@@H]2C1=O 100922326 BDHMULYMCDXLER-UQKUGBCVSA-N 499.614 2.804 0 40 JFAB COc1ccc(C(=O)N[C@H](CO)c2nnc(SCC(=O)Nc3c(C)cccc3C)n2C)cc1 108141340 XTBZPEKGUGMCNP-GOSISDBHSA-N 469.567 2.635 0 40 JFAB COc1cccc(NC(=O)[C@H](CCSC)NC(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)c1 135660884 YNIABORVCYMMOY-QKLQHJQFSA-N 470.595 2.746 0 40 JFAB COc1ccccc1N(CCCC(=O)NCc1ccc(OC)c(OC)c1OC)S(C)(=O)=O 222773928 BXYVIVLRGCCLBF-UHFFFAOYSA-N 466.556 2.584 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 223979310 GGLKYYQIPUSHQY-LJQANCHMSA-N 475.611 2.631 0 40 JFAB O=C(NCCOCc1ccccc1)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 223995682 JYYJWMQVTASKGT-QHCPKHFHSA-N 452.532 2.976 0 40 JFAB Cc1ccccc1CN(C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)[C@H](C)C(=O)NCC(C)C 224134729 GBRLRCZQWAJGCT-FCEUIQTBSA-N 453.583 2.826 0 40 JFAB COc1ccc(-c2nnc(NC(=O)CN(c3ccc(OC)c(OC)c3)S(C)(=O)=O)s2)cc1 224429114 UIWVKCOPPXDALD-UHFFFAOYSA-N 478.552 2.636 0 40 JFAB CCOC(=O)N1CCN(C(=O)CN(C2CCCCC2)S(=O)(=O)c2cc(C)ccc2OC)CC1 408635666 GXVCLRZTFQLBKA-UHFFFAOYSA-N 481.615 2.628 0 40 JFAB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cccnc3)c(=O)n2[C@@H]1c1ccccc1OC 409095428 HVLWCAWQCBVCGT-VOSMRYOYSA-N 462.575 2.507 0 40 JFAB COCCCN1C(=O)S/C(=C/c2ccc(OCC(=O)OC)c(I)c2)C1=O 409243703 XRNQLRKHNRPUSF-NTEUORMPSA-N 491.303 2.916 0 40 JFAB O[C@H]1CCN(Cc2ccc(OCCN3CCOCC3)cc2)C[C@]1(O)COc1ccc(Cl)c(F)c1 585284936 BAOYJQLATLWOPY-DQEYMECFSA-N 494.991 2.567 0 40 JFAB Cc1cc(OC[C@@]2(CC(=O)N3CCCCC3)CN(C(=O)CCN(C)C)CCO2)ccc1Cl 585286106 NBGZFOLUAOBFBQ-XMMPIXPASA-N 466.022 2.979 0 40 JFAB CN(CCCC[C@H]1C(=O)N(C)CCCCCOc2ccccc2C(=O)N1C)C(=O)Cn1cccn1 643559487 KSUINJDBIOZJJF-QFIPXVFZSA-N 483.613 2.674 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(C)cc3)n2N)cc1 3293582 NXDJDVURTLUUGN-UHFFFAOYSA-N 474.612 2.729 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)Cn1nc(-c2ccccc2)oc1=O 8750019 SUQVGEJMTBERRG-UHFFFAOYSA-N 486.550 2.715 0 40 JFAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3ccccc3C(=O)NCc3ccco3)C2=O)cc1 8940500 GJZBCFVDKVZWOD-VWLOTQADSA-N 476.489 2.624 0 40 JFAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1)c1ccc2c(c1)OCO2 9090942 IAURFXWLQKQXJJ-UHFFFAOYSA-N 473.551 2.679 0 40 JFAB COCCn1cnc2c1c(=O)n(CC(=O)Nc1ccc(C)cc1Cl)c(=O)n2Cc1ccccc1 9119948 IGSATNRQDXCRPL-UHFFFAOYSA-N 481.940 2.655 0 40 JFAB CCCn1c(SCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2OC)nnc1-c1ccncc1 9127478 YETAJOGMUIUHPN-UHFFFAOYSA-N 490.611 2.740 0 40 JFAB Cc1ccc(Cn2nnc3c(=O)n(CC(=O)Nc4ccc(Br)cc4)cnc32)cc1 9278089 JTJNJZUUTNQDQR-UHFFFAOYSA-N 453.300 2.746 0 40 JFAB O=C(CSc1nnc(-c2ccccc2F)n1CCc1ccccc1)N[C@H]1CCS(=O)(=O)C1 9487293 GTHQEGWENILNGJ-KRWDZBQOSA-N 474.583 2.722 0 40 JFAB CCOC(=O)c1ccccc1NC(=O)CS(=O)(=O)c1cn(CC(=O)N2CCCC2)c2ccccc12 9519644 ALTJGRVVJBTNAU-UHFFFAOYSA-N 497.573 2.853 0 40 JFAB O=c1[nH]nc(N2CCN(c3nc(-c4ccccn4)nc4scc(-c5ccccc5)c34)CC2)c(=O)[nH]1 9580694 HNKTYRZASHGSLG-UHFFFAOYSA-N 484.545 2.519 0 40 JFAB CCC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)N(CC)CC)c2)C1=O 9613178 DCRQIFWPGPZSJA-DEOSSOPVSA-N 486.594 2.903 0 40 JFAB Cc1ccc(S(=O)(=O)Nc2nc(CN3CCOCC3)nc3sc(C(=O)O)c(C)c23)cc1 9698214 DIUXVRXCFSIJIV-UHFFFAOYSA-N 462.553 2.639 0 40 JFAB COc1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1S(=O)(=O)N1CCOCC1 9714864 NIKZGSVCFJQDEK-UHFFFAOYSA-N 481.379 2.824 0 40 JFAB O=C(CSc1ccc(S(=O)(=O)N2CCCCCC2)cn1)N1CCN(c2ccc(O)cc2)CC1 10036814 YDBCAMPBMNMVPG-UHFFFAOYSA-N 490.651 2.793 0 40 JFAB COc1ccc(S(=O)(=O)NCCCN2C[C@@H](C)C[C@H](C)C2)cc1I 10544065 YQGVKKZVLZZPGH-KBPBESRZSA-N 466.385 2.946 0 40 JFAB COc1ccc(S(=O)(=O)NCCCN2C[C@H](C)C[C@@H](C)C2)cc1I 10544066 YQGVKKZVLZZPGH-ZIAGYGMSSA-N 466.385 2.946 0 40 JFAB COc1cccc(-c2nn(Cc3ccccc3)cc2C(=O)OCc2nc(N)nc(N(C)C)n2)c1 11009295 APXHJUZMCZBXKI-UHFFFAOYSA-N 459.510 2.797 0 40 JFAB COc1ccc(CCNC(=O)CSc2ncnc3c2nnn3-c2ccccc2)cc1OC 11758569 PMRGOBFYVVSCGF-UHFFFAOYSA-N 450.524 2.679 0 40 JFAB C[C@H]1CN(C(=O)c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c2)C[C@H](C)O1 12555461 CRQHVYSOGGMYHF-ROUUACIJSA-N 461.559 2.586 0 40 JFAB CC(=O)c1cc2c(cc1NC(=O)Cn1nc(C)c(S(=O)(=O)N3CCc4ccccc43)c1C)OCO2 12748605 BYTAREJCVHFIJB-UHFFFAOYSA-N 496.545 2.821 0 40 JFAB CN(CC(=O)Nc1ccc(F)cc1)C(=O)COC(=O)CNC(=O)c1ccc(Cl)cc1Cl 12888278 UPAFISPGRLJCES-UHFFFAOYSA-N 470.284 2.503 0 40 JFAB COc1ccc(CCNC(=O)CSc2nc3cc(Cl)ccc3c(=O)n2C[C@H](C)O)cc1OC 12987096 TZYSSOFNFOCKED-AWEZNQCLSA-N 491.997 2.899 0 40 JFAB COc1ccc(C[C@@H](NC(C)=O)C(=O)NC2CCN(C(=O)c3ccc(Cl)cc3)CC2)c(OC)c1 13085334 QZWVFSXKDPMTGD-JOCHJYFZSA-N 487.984 2.825 0 40 JFAB COC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)Nc2cc3c(cc2Br)OCCO3)c1 13135449 SGXPJWIXWWWSRW-UHFFFAOYSA-N 486.296 2.594 0 40 JFAB COCCN(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCCC1)c1ccccc1C 13507868 IXIOEKSNUWTUPB-HSZRJFAPSA-N 455.555 2.983 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccs3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 13602948 RQQGGPAHTWASFP-VOMPUTFMSA-N 470.572 2.877 0 40 JFAB CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CCC(C(=O)NC[C@@H]2CCCO2)CC1 13607929 KIASXLJOATUNQW-VXKWHMMOSA-N 471.598 2.882 0 40 JFAB COc1ccc2[nH]cc(CCNC(=O)CCNC(=O)[C@@H]3CS[C@@H]4c5ccccc5C(=O)N34)c2c1 13691519 QSUHFXRUDYJJBO-SQJMNOBHSA-N 478.574 2.612 0 40 JFAB CCN(CC(=O)N1CCN(c2cccc(Cl)c2)CC1)S(=O)(=O)c1cc(F)ccc1OC 16678321 TWBHJNYWBRBJHL-UHFFFAOYSA-N 469.966 2.847 0 40 JFAB COc1ccc(CCN(C(=O)/C=C/C(=O)O)[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC 18093590 QHSCNXNTALWHDE-QZEKMECESA-N 486.908 2.701 0 40 JFAB COc1ccc(-c2nnc([C@@H](C)OC(=O)c3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)o2)cc1 18226508 VWZSHXKXWXRHEZ-MRXNPFEDSA-N 487.534 2.993 0 40 JFAB C[C@H]1CCC[C@H](C)N1C(=O)CSc1nnc(CN(c2ccc(F)cc2)S(C)(=O)=O)n1C 20416503 AUQOHYDIEQUBFX-GJZGRUSLSA-N 469.608 2.802 0 40 JFAB C[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)N(c1ccccc1)S(C)(=O)=O 20488895 YKBDOQNJUJIKOK-INIZCTEOSA-N 474.564 2.676 0 40 JFAB CC(=O)Nc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCN2CCOCC2)cc1 21608322 SSWBLRCBXGZXON-UHFFFAOYSA-N 495.605 2.808 0 40 JFAB O=C(NCCc1ccccn1)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 22319448 BUCLQJYBWVYDPK-HNNXBMFYSA-N 452.374 2.604 0 40 JFAB O=C(CSc1nc(=O)n(CCN2CCOCC2)c2c1CCCC2)Nc1ccccc1Cl 22909184 WTKPYPHDVNFLGI-UHFFFAOYSA-N 463.003 2.839 0 40 JFAB CSc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCN(C)CC2)c2ccc(C)cc2)cc1 22934947 AYHRVJNWOHCCLG-UHFFFAOYSA-N 490.695 2.666 0 40 JFAB O=C(c1ccccc1)c1ccc(OCC(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)cc1 23845352 BAHHGWXDSNHQHA-UHFFFAOYSA-N 488.569 2.710 0 40 JFAB COc1ccc(Br)cc1CN(C)C(=O)CN1C(=O)NC2(CCC(C)CC2)C1=O 32962389 LBKBCNGWVXXNRS-UHFFFAOYSA-N 452.349 2.917 0 40 JFAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)cc(OC)c3O[C@@H](C)C(=O)OC)C2=O)o1 33783241 PVUYRIZWUJOZHL-LWHXSLQUSA-N 492.868 2.761 0 40 JFAB Cc1c(Cl)ccc2c1NC(=O)[C@]21[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]2[C@H]2CCCN21 35844047 ZSSMDIFBPOICDY-FFTAAJLNSA-N 479.920 2.851 0 40 JFAB CCN(CC(=O)NCCc1ccc(OC)cc1)S(=O)(=O)c1ccc(Br)cc1 39985324 DYAJEQJYBLJNDW-UHFFFAOYSA-N 455.374 2.827 0 40 JFAB COc1ccc(CNC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)cc1OC 44949082 LUMDGZYIYUBKKO-QHCPKHFHSA-N 468.531 2.977 0 40 JFAB O=C(Cn1nc2c(-c3nc(-c4cccc(F)c4)no3)cccn2c1=O)N1CCc2ccccc21 57504424 LIFSUWIUVHPKEK-UHFFFAOYSA-N 456.437 2.941 0 40 JFAB CCN(C(=O)Cn1cnc2nc(N3CCC(C(=O)NC4CC4)CC3)sc2c1=O)c1cccc(C)c1 67225588 MHVASQBRNXZOEN-UHFFFAOYSA-N 494.621 2.710 0 40 JFAB C/C=C(\C)[C@@H](O)[C@@H](C)/C=C(\C)[C@H](O)[C@@H](C)/C=C(\C)[C@H](O)[C@@H](C)/C=C(\C)[C@H](O)[C@H](O)C(=O)O 67913078 FAFFKNVECSVFQT-HRQCILKTSA-N 454.604 2.589 0 40 JFAB biogenic,in-vitro CC(=O)OCCNC(=O)Cc1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1 69632646 SSVLVDRKOXSVRY-UHFFFAOYSA-N 461.359 2.533 0 40 JFAB O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)Nc1ccccc1F 89814119 PLAIHLNIYOXJRV-UHFFFAOYSA-N 453.923 2.731 0 40 JFAB COc1cccc(OCCc2nnc(NC(=O)CCN3C(=O)c4ccccc4C3=O)s2)c1 95116466 JQGSEHQKXAVXOV-UHFFFAOYSA-N 452.492 2.793 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)/N=c3/sc4cc(F)ccc4n3C)cc2)C[C@@H](C)O1 100846718 KTPMCVNZEIWCSJ-SRQYNTEFSA-N 463.556 2.918 0 40 JFAB CCOCCn1/c(=N/C(=O)c2ccc(Br)s2)sc2cc(S(N)(=O)=O)ccc21 100873616 TXTHWRDSQDUADZ-MNDPQUGUSA-N 490.426 2.952 0 40 JFAB Cc1cccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@@H](C)C(=O)NC2CCCC2)c1 223804457 OVWPJVQMNGYROT-SFHVURJKSA-N 483.590 2.616 0 40 JFAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 225195037 MQZJJHVDGSLAFU-QGZVFWFLSA-N 489.569 2.694 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O 225210118 DZVBUWCZHYHVQV-MRXNPFEDSA-N 467.538 2.674 0 40 JFAB O=C(Nc1nnc(S(=O)(=O)NCCCN2CCCC2)s1)c1ccc(Cl)cc1Cl 225771327 DPDUFFRFWSUNAQ-UHFFFAOYSA-N 464.400 2.861 0 40 JFAB COCCOc1ccc(NC(=O)C(C)(C)NS(=O)(=O)Cc2cc(F)ccc2Cl)cn1 225923712 PBAIHJHZOVCCKZ-UHFFFAOYSA-N 459.927 2.736 0 40 JFAB CCOC(=O)C1(c2ccc(NC(=O)CN(C)S(=O)(=O)c3cc(F)ccc3OC)cc2)CC1 226069137 ZVDXBZFDXPYLON-UHFFFAOYSA-N 464.515 2.688 0 40 JFAB Cc1nc(N(C)C)cc([C@]2(C)CCCN(C(=O)c3ccccc3OCCN3CCOCC3)C2)n1 257254621 KDYWMLCANHTFPA-AREMUKBSSA-N 467.614 2.756 0 40 JFAB CC[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1)c1ccc(S(C)(=O)=O)cc1 260893037 GGYITFAGQPKATP-GHTZIAJQSA-N 464.609 2.758 0 40 JFAB COC(=O)c1cccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c1C 408701204 UFKRAWLDWOYQNK-UHFFFAOYSA-N 452.916 2.708 0 40 JFAB OC1(CN2CCOC[C@](O)(COc3ccc(Cl)cc3)C2)CCN(c2ccc(F)cc2)CC1 585282004 FJYNXKXUKLOQNY-DEOSSOPVSA-N 464.965 2.953 0 40 JFAB O=C(CN1CCO[C@@]2(CC=CCc3ccccc3OCCNC2=O)C1)Nc1ccc(F)cc1 2037885117 ZWTBDFUGGHFYBH-VWLOTQADSA-N 453.514 2.533 0 40 JFAB CCOc1cc(N2C(=O)C[C@@H]3CS(=O)(=O)C[C@H]32)c(OCC)cc1NC(=O)c1ccccc1 3619765 FUKQHJMXLMLBMA-VQIMIIECSA-N 458.536 2.886 0 40 JFAB CC(C)(C)N(CC(=O)NC1CCCCC1)C(=O)C[S@@](=O)CC(=O)Nc1ccc(F)cc1 6074287 LMHHEYWNYLRNCQ-WJOKGBTCSA-N 453.580 2.589 0 40 JFAB COc1ccc([C@H]2OCCn3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c32)c(OC)c1OC 8972189 IPSQXAAGQZXBJD-JOCHJYFZSA-N 477.517 2.851 0 40 JFAB CCOc1ccc(N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)CC2=O)cc1 9288746 KCCGAMQTMDNHPO-KRWDZBQOSA-N 457.552 2.861 0 40 JFAB C[C@H](NC(=O)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1)c1ccc(-n2ccnc2)cc1 9338036 DZGQHIJVYGDZAR-UWJYYQICSA-N 454.552 2.821 0 40 JFAB CCCCc1nc(SCC(=O)Nc2nc3ccccc3s2)c2c(=O)n(C)c(=O)n(C)c2n1 9517432 WBXYCJUZOCGDKH-UHFFFAOYSA-N 470.580 2.710 0 40 JFAB C[C@@H]1CCCC[C@@H]1N1C(=O)C(=O)N(CC(=O)Nc2ccccc2C(=O)NCc2ccccc2)C1=O 9535803 NTRKHDIOTFOHIC-UTKZUKDTSA-N 476.533 2.925 0 40 JFAB COc1ccccc1NC(=O)CSc1ccc2nnc(CCNC(=O)c3ccc(F)cc3)n2n1 9578705 GZTLBLUZDQIZHN-UHFFFAOYSA-N 480.525 2.975 0 40 JFAB Cc1[nH]c2ccccc2c1C(=O)COC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(Cl)cc1 9662388 XJNXQMQRAIZMCS-BEFAXECRSA-N 476.938 2.680 0 40 JFAB NS(=O)(=O)c1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(F)cc3)c2)cc1 9671827 OOJWZHBNANPUFY-UHFFFAOYSA-N 497.957 2.857 0 40 JFAB CCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OCC(=O)Nc1ccc2c(c1)OCCO2 9761827 CYGKBKDPRODICS-UHFFFAOYSA-N 485.880 2.851 0 40 JFAB O=C(CSc1nc(=O)n(Cc2ccncc2)c2c1CCCC2)NCc1ccc2c(c1)OCO2 10186741 AZVQRXLXKZPKEH-UHFFFAOYSA-N 464.547 2.703 0 40 JFAB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CN1C(=O)N[C@](C)(c2ccc3ccccc3c2)C1=O 10217601 DUODWAZPXAGXAV-AREMUKBSSA-N 469.501 2.502 0 40 JFAB COC(=O)C1=C(C(=O)c2ccc(F)cc2)[C@@H](c2ccc(Br)cc2)n2nnnc2N1 10232058 ZSJRMYFRIOJFAW-MRXNPFEDSA-N 458.247 2.900 0 40 JFAB C[C@@H](OC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)C(=O)N1CCCc2ccccc21 10794029 SYNPWHRZXZDTRW-MRXNPFEDSA-N 492.981 2.886 0 40 JFAB Cc1csc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)n2C)n1 12466555 VHZFPOOONOGQSW-UHFFFAOYSA-N 478.625 2.762 0 40 JFAB O=C(CCNS(=O)(=O)c1ccccc1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 12902529 NLDJGCJSKNCSGR-UHFFFAOYSA-N 476.908 2.771 0 40 JFAB COc1ccc(C(=O)N[C@@H](CN2CCOCC2)c2ccc(C)cc2)cc1S(=O)(=O)N1CCCC1 12907350 VLPXUFYFUPNKPL-QFIPXVFZSA-N 487.622 2.591 0 40 JFAB O=C(OCc1cc(=O)n2ccsc2n1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 13070172 CRURCBWDWSUJGT-UHFFFAOYSA-N 467.956 2.554 0 40 JFAB CCN(Cc1ccc(OC)c(OC)c1)C(=O)CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O 13128692 OKUHXRNNJFGFOK-VWLOTQADSA-N 451.523 2.836 0 40 JFAB CC(C)[C@@H](C(=O)NCc1ccco1)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(F)cc1 13503114 BNFKVVCJYJNBGQ-QFIPXVFZSA-N 491.541 2.660 0 40 JFAB CCN(C(=O)CSc1ccc2c(c1)CCC2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 14139090 LFPDGEHYSACDAB-UHFFFAOYSA-N 450.564 2.801 0 40 JFAB COc1cc2c(cc1NC(=O)CN1CCN(C(=O)N3CCOCC3)CC1)oc1ccccc12 14198073 HWAKSYBXODDFEV-UHFFFAOYSA-N 452.511 2.603 0 40 JFAB COc1ccc([C@H](CNC(=O)CCc2c(C)nc3nc(SC)nn3c2C)N2CCOCC2)cc1 14899900 GDBUURZGCWVEAS-NRFANRHFSA-N 484.626 2.594 0 40 JFAB COc1cc(Br)c(CC(=O)O[C@@H](C)C(=O)NC(=O)NC2CCCC2)cc1OC 18522238 KNIRRPZNMQWBHN-NSHDSACASA-N 457.321 2.709 0 40 JFAB O=C1C[C@H](C(=O)NCc2ccccc2)c2c(nc(N3CCC(Cc4ccccc4)CC3)[nH]c2=O)N1 19821391 OTTFYGQEZQYPRR-NRFANRHFSA-N 471.561 2.971 0 40 JFAB CCN1CCN(C(=O)CN(c2ccc(OC)c(Cl)c2)S(=O)(=O)c2ccccc2)CC1 19856653 DROLDFHDFWEIMR-UHFFFAOYSA-N 451.976 2.708 0 40 JFAB COc1ccc(NC(=O)C(=O)NCCN2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1 19943313 PATJYPJWJYMDCW-UHFFFAOYSA-N 466.582 2.505 0 40 JFAB COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1N1CCCC1=O 20038570 AWIRTVVAWNYGSP-UHFFFAOYSA-N 493.607 2.797 0 40 JFAB COC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=S)NC(=O)C(C)C)c1 21577379 VBZXKEKZLXIFNU-UHFFFAOYSA-N 468.579 2.905 0 40 JFAB O=C(NCCc1ccccn1)[C@@H]1CCCCN1S(=O)(=O)c1ccc(Br)cc1 22382622 BPSGTZHENKVBPR-SFHVURJKSA-N 452.374 2.746 0 40 JFAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCN(C)CC2)c2ccc(C)c(C)c2)cc1 22934674 XOFQFCJYIOHAQR-UHFFFAOYSA-N 472.655 2.561 0 40 JFAB CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(N4CCCC4)nc3)CC2)cc1 23101255 QDGBTQZDQWKVBF-UHFFFAOYSA-N 470.595 2.602 0 40 JFAB CCN(c1ccccc1)S(=O)(=O)c1ccc(N2CCN([C@H](C(N)=O)c3ccccc3)CC2)nc1 23990136 VKCKXAIFAHTOTL-DEOSSOPVSA-N 479.606 2.645 0 40 JFAB CCOC(=O)C1=C(CN(C)Cc2cc(C(=O)OC)c(C)o2)NC(=O)N[C@@H]1c1ccc(OC)cc1 23990155 CATSUMBYWYIMHU-OAQYLSRUSA-N 471.510 2.686 0 40 JFAB COc1ccc(S(=O)(=O)NC[C@@H]2C=C(C)[C@H](CC(=O)N3CCN(C)CC3)C[C@H]2C(C)C)cc1 30880739 JMCBNLZCBWQUPH-HFMPRLQTSA-N 477.671 2.992 0 40 JFAB biogenic,in-vitro CCN(CCOc1ccc(S(=O)(=O)N(C)C)cc1)Cc1nc2cc(Cl)ccc2c(=O)[nH]1 31469070 NVVBEIMSEHAQGE-UHFFFAOYSA-N 464.975 2.728 0 40 JFAB O=C(CN1CCC[C@@H]1C(=O)NCc1ccco1)Nc1ccccc1I 31557651 PESUWKYXVZSBNG-MRXNPFEDSA-N 453.280 2.604 0 40 JFAB O=C1C[C@@H](c2ccccc2OCC(=O)Nc2ccc(Br)cc2F)N2N=CNC2=N1 38199673 KIFASWZOXIJDOW-HNNXBMFYSA-N 460.263 2.782 0 40 JFAB CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2cccc(Cl)c2C)CC(=O)N3)CC1 38828331 MBPIJTKWXHRZQA-AWEZNQCLSA-N 487.944 2.576 0 40 JFAB CCNC(=O)[C@@H]1CCCN(c2nc3ncn(CC(=O)Nc4ccc(C)cc4Cl)c(=O)c3s2)C1 67226300 NYSUYAUHSHFZJC-CQSZACIVSA-N 489.001 2.806 0 40 JFAB COc1ccc(S(=O)(=O)NCCOc2cccc3ccccc23)cc1N1C(=O)CCC1=O 223575620 UCPUGJUPUHYUGR-UHFFFAOYSA-N 454.504 2.859 0 40 JFAB CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 224064402 MDUKXCSSSBYQFD-IBGZPJMESA-N 459.612 2.611 0 40 JFAB CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 224605836 BKSLRZKSYSHPDX-OAQYLSRUSA-N 459.612 2.747 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 224993280 FSKWSZRSJWLLBA-IBGZPJMESA-N 489.638 2.967 0 40 JFAB COc1cccc(N(CC(=O)Nc2ccc(CC(N)=O)cc2)S(=O)(=O)c2cc(C)ccc2OC)c1 226059046 SGQZKDTXOWFGTN-UHFFFAOYSA-N 497.573 2.874 0 40 JFAB Cc1cc(=O)[nH]c(-c2cccc(NC(=O)CN(C)S(=O)(=O)c3ccc(Br)cc3)c2)n1 226065086 HDBHGLBGKBOELT-UHFFFAOYSA-N 491.367 2.767 0 40 JFAB O=C(C[C@]1(COc2ccc(Cl)cc2)CN(Cc2nccs2)CCO1)N1CCOCC1 257221733 DQGZKHZWRYKURR-OAQYLSRUSA-N 451.976 2.695 0 40 JFAB CN([C@H](C(=O)NCc1nc(-c2cccc(Br)c2)no1)c1ccccc1)S(C)(=O)=O 260805346 AZFQASDETPFIET-KRWDZBQOSA-N 479.356 2.748 0 40 JFAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 260892360 DAXQKYKDINIXES-MSOLQXFVSA-N 493.601 2.932 0 40 JFAB CC(C)(C)NS(=O)(=O)c1ccc(OCC(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1 408586977 APXLHDKVXHUCNU-JXMROGBWSA-N 471.623 3.000 0 40 JFAB CC(C)CNC(=O)[C@H](C)Oc1ccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1 408601296 FFJPQNWSSLEGGC-SFHVURJKSA-N 463.575 2.876 0 40 JFAB CCOc1ccc(C(=O)N2CCN(c3ccccc3OC)CC2)cc1S(=O)(=O)NC(C)C 408700656 JTUCIDAWDRUHMJ-UHFFFAOYSA-N 461.584 2.743 0 40 JFAB Cc1cc(C)c(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)c(C)c1 3250523 BXJTYXWFEPOVMZ-UHFFFAOYSA-N 464.515 2.567 0 40 JFAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1nc(-c2ccccc2)cs1 3288616 PIINYFIBEOHSPR-UHFFFAOYSA-N 487.559 2.627 0 40 JFAB aggregator O=C(Nc1cccc2ccccc12)N[C@H]1CO[C@@H]2[C@@H](n3nnnc3-c3ccc4c(c3)OCO4)CO[C@H]12 4270571 ZQNQGPGSGUNNJF-BZRIBIQUSA-N 486.488 2.751 0 40 JFAB biogenic,in-vitro Cc1ccc(S(=O)(=O)NCCC(=O)Nc2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1C 8824665 IPODQMIFODIFSK-UHFFFAOYSA-N 491.591 2.682 0 40 JFAB CC(C)CN(C(=O)COC(=O)c1ccccc1C(=O)c1ccccc1)[C@@H]1CCS(=O)(=O)C1 9127765 UDYYGBZJTSGKTP-LJQANCHMSA-N 457.548 2.746 0 40 JFAB COc1ccc(Br)cc1/C=C/C(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9245371 ZLTZAYGWEILCIH-DHZHZOJOSA-N 485.338 2.614 0 40 JFAB O=C1COc2ccc(C(=O)CN3C(=O)NC(c4ccc(F)cc4)(c4ccc(F)cc4)C3=O)cc2N1 9245607 CRQKLOAWAYIKCO-UHFFFAOYSA-N 477.423 2.974 0 40 JFAB C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)[C@H]2CC(=O)N(Cc3ccccc3Cl)C2)C1=O 9337321 LJNIUUFAHAEJQD-UUOWRZLLSA-N 468.941 2.663 0 40 JFAB CSCC[C@H](NC(=O)N1CCN(C(=O)c2c[nH]c3ccccc23)CC1)C(=O)NCc1ccco1 9547662 IUSPWARBVVNSAY-NRFANRHFSA-N 483.594 2.666 0 40 JFAB COc1ccc(-c2nc3n(n2)[C@H](c2ccc(OC)c(OC)c2)C(C(N)=O)=C(C)N3)cc1OC 9731650 PGLOYNZEMALVFE-HXUWFJFHSA-N 451.483 2.754 0 40 JFAB COc1ccc(F)cc1S(=O)(=O)N1CCC(C(=O)N2CCN(c3ccccc3)CC2)CC1 10323826 RFPBUKUSTVJIGE-UHFFFAOYSA-N 461.559 2.584 0 40 JFAB COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1cccc(C(F)(F)F)c1 11858351 JYFRYUCRGYFKLI-UHFFFAOYSA-N 464.443 2.581 0 40 JFAB CS(=O)(=O)NCCc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)s1 12554534 YAVBNTBCGIKIIX-UHFFFAOYSA-N 477.530 2.948 0 40 JFAB CCn1c(CCC(=O)Nc2nnc(C(C)C)s2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 12629537 BKAIBMJUDSXQMW-UHFFFAOYSA-N 492.627 2.623 0 40 JFAB Cc1cccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)c1 12778577 ODQZOETZGDZYGH-UHFFFAOYSA-N 458.458 2.806 0 40 JFAB O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 12818628 UGNIDHINOJDHBH-UHFFFAOYSA-N 476.942 2.944 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(Cl)c4c(c3)OCCCO4)CC2)cc1 12924830 SFYMSQWRJIGKSJ-UHFFFAOYSA-N 466.943 2.657 0 40 JFAB O=C(Nc1ccccc1)c1ccccc1OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 13127907 JPYBUXHMWUYNAY-UHFFFAOYSA-N 479.558 2.851 0 40 JFAB CSc1nc2nc(C)c(CC(=O)Nc3ccc(S(=O)(=O)NCc4ccco4)cc3)c(C)n2n1 13128695 ZPJQKHNJNGASHZ-UHFFFAOYSA-N 486.579 2.716 0 40 JFAB COc1ccc(CC[C@@]2(C)NC(=O)N([C@H](C)C(=O)Nc3ccc4c(c3)OCCO4)C2=O)cc1 13163583 ITVRTVARMVKLIP-OYLFLEFRSA-N 453.495 2.737 0 40 JFAB O=C(CN(Cc1ccc(F)cc1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)NCc1ccco1 13503205 CRYGFTFFYXUQBS-UHFFFAOYSA-N 493.944 2.696 0 40 JFAB COc1cc(C(C)=O)ccc1OCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 14129368 HPUGWLCHEWCUHK-UHFFFAOYSA-N 486.590 2.689 0 40 JFAB COc1cc2c(cc1[C@H]1OC[C@]3(OC(C)=O)[C@@H](c4cc5c(cc4OC)OCO5)OC[C@H]13)OCO2 14638065 RCPCKYCPPNYWKJ-DVSNZQAGSA-N 472.446 2.922 0 40 JFAB biogenic,in-vitro Cc1nc2sccn2c(=O)c1S(=O)(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 15941296 FZZPERUSOGRKIP-UHFFFAOYSA-N 458.487 2.594 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1ccc(CN2CCCCC2)cc1 16102950 ALOXMLUHSBKYPU-UHFFFAOYSA-N 487.622 2.632 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3cc(Cl)cc(Cl)c3)CC2)cc1 16521525 NDHFMQQDTKXHOZ-UHFFFAOYSA-N 458.367 2.947 0 40 JFAB COc1ccc(NC(=O)Cn2c(=O)n(CCCCC(=O)NC(C)C)c(=O)c3ccccc32)cc1OC 16840218 KMGGIGVINIGXLZ-UHFFFAOYSA-N 496.564 2.514 0 40 JFAB O=C(Cn1c(=O)n(CCC(=O)NC2CCCC2)c(=O)c2ccccc21)NCCC1=CCCCC1 17200733 AQZWUXYXDYLXDX-UHFFFAOYSA-N 466.582 2.619 0 40 JFAB CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(NC[C@@H]5CCCO5)nnnc4c23)CO1 19708546 XFWHWCXLNWQSBR-ZDUSSCGKSA-N 456.572 2.913 0 40 JFAB COCCNS(=O)(=O)c1ccc(OCC(=O)N[C@H]2CCCc3ccccc32)c(Cl)c1 20023230 IXAZEROJXIQKRZ-IBGZPJMESA-N 452.960 2.837 0 40 JFAB O=C(O)C[C@@H]1CCN(C(=O)c2ccccc2)C[C@@H]1CCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 20463194 JLDHEAUEPCBLHE-XXTHSBEZSA-N 463.578 2.911 0 40 JFAB biogenic,in-vitro NS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)O[C@@H](C(=O)c2ccccc2)c2ccccc2)c1 22176160 GMHPWGWILPJQEX-XMMPIXPASA-N 480.542 2.952 0 40 JFAB CSCC[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N(C)Cc1ccccc1F 23484495 ZMFXDOUJTCMIFM-GOSISDBHSA-N 468.572 2.656 0 40 JFAB COC(=O)c1ccc(CN(C)C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(C)s3)C2)cc1 30205441 GWMPPRPOORRLFF-GOSISDBHSA-N 450.582 2.902 0 40 JFAB Cc1c(NS(C)(=O)=O)cccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 30860593 SRXIOSXLKNMFGY-UHFFFAOYSA-N 460.537 2.815 0 40 JFAB CSc1nc(C)c(CCC(=O)OCc2cccc(S(=O)(=O)N3CCOCC3)c2)c(C)n1 32740730 KCIFBTXGEMGXKJ-UHFFFAOYSA-N 465.597 2.512 0 40 JFAB CC(C)[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)NCCN1CCCC[C@@H]1C 32931446 IBLNARIJEJOYDV-YJBOKZPZSA-N 460.438 2.743 0 40 JFAB CCN(CC)[C@H](CNC(=O)CN1C(=O)N[C@](C)(c2ccc(C)cc2)C1=O)c1cccc(OC)c1 36751142 QGJVULGUTQDODL-ATIYNZHBSA-N 466.582 2.970 0 40 JFAB COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc(OC)ccc3OC)CC2)c(OC)c1 38556587 AZGIGMNIAFPERI-UHFFFAOYSA-N 464.540 2.760 0 40 JFAB COc1cccc(CNC(=O)Cn2c(-c3cccc(Cl)c3)nc(C)c(CCO)c2=O)c1OC 67301712 QQJXAPYYHSIBGH-UHFFFAOYSA-N 471.941 2.741 0 40 JFAB Cc1cc(C(F)(F)F)n2nc([C@H]3CCN(C(=O)[C@@H](CO)NC(=O)OCc4ccccc4)C3)cc2n1 72341311 CFOJGDXWFCCMFZ-FUHWJXTLSA-N 491.470 2.660 0 40 JFAB O=C(c1ccccc1F)N1CCN(C(=O)c2nnn3c2CO[C@@H](c2ccc(Cl)cc2)C3)CC1 97161379 RYXAVAFHDBZCIN-HXUWFJFHSA-N 469.904 2.940 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 223742883 KCVSZIUXFLFWDP-OAHLLOKOSA-N 469.966 2.799 0 40 JFAB Cc1cc(N(CC(=O)NCCOCc2ccccc2)S(C)(=O)=O)ccc1Br 223868799 MHWPSBOMAFGSJP-UHFFFAOYSA-N 455.374 2.857 0 40 JFAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)Nc3ccc(N4CCN(C)CC4)cc3)s2)cc1 224079201 WKSYUKATFYCWAP-UHFFFAOYSA-N 472.596 2.651 0 40 JFAB CCc1ccc(N(CCCC(=O)NCc2ccc(CN3CCOCC3)cc2)S(C)(=O)=O)cc1 224582026 AEEFHPURHYQRPH-UHFFFAOYSA-N 473.639 2.944 0 40 JFAB CC(=O)OC(OC(C)=O)[C@@]12C=C[C@H](O1)[C@@H]1C(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C(=O)[C@@H]12 226650548 XVLQOVRSYDPPQA-ZTENYAIWSA-N 473.787 2.624 0 40 JFAB COCCn1nnnc1[C@@H](C(C)C)N(Cc1cc2cc3c(cc2nc1O)OCCO3)C[C@H]1CCCO1 253500351 FZEOVGWFIBJPOW-AUSIDOKSSA-N 498.584 2.723 0 40 JFAB CN(C)CCC1CCN(C(=O)c2c(O)ccc3c2O[C@@H]2C[C@H]4C[C@H](C4(C)C)[C@]2(O)[C@H]3O)CC1 257230623 GDDAUNYGKMBQJP-OCMFATBGSA-N 458.599 2.788 0 40 JFAB COc1cc(CN2CCOC[C@@](O)(COc3cccc(C)c3)C2)ccc1OCCn1ccnc1 257285056 PFLCKGSHOXNDEF-AREMUKBSSA-N 467.566 2.921 0 40 JFAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NC[C@@H]3COc4ccccc4O3)Oc3ccccc32)cc1 260888497 BAMMIWQOORMMBZ-HOYKHHGWSA-N 480.542 2.908 0 40 JFAB COc1ccccc1C(=O)NN1C[C@@H](C(=O)OCC(=O)Nc2ccc(Cl)c(Cl)c2)CC1=O 408664560 ZVFHSNMLLNOJGS-LBPRGKRZSA-N 480.304 2.677 0 40 JFAB COC(=O)COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)cc1OC 409238028 JXSJPCIMYBGODW-YBFXNURJSA-N 486.502 2.931 0 40 JFAB COc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1Br 409253172 YXCMLANVRNMCAD-XNTDXEJSSA-N 460.284 2.998 0 40 JFAB O=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)N1C[C@@H]2C[C@H](C1)CN1C(=O)CCC[C@H]21 604405342 ZJIBLKPFXIOJKK-VLZNGSAZSA-N 484.556 2.661 0 40 JFAB biogenic O=C(Cc1ccc(Cl)cc1)N1CCC2(CCCCn3cc(nn3)COCCNC2=O)CC1 643564752 DCXZWPJHQFPUSF-UHFFFAOYSA-N 459.978 2.600 0 40 JFAB CN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1)S(C)(=O)=O 639891 OVFCSOGBOXIZDY-UHFFFAOYSA-N 451.570 2.509 0 40 JFAB Cc1cc2cc(CN(C[C@@H]3COCCO3)S(=O)(=O)c3ccc(F)cc3)c(=O)[nH]c2cc1C 1335241 VSJYZMNMZFNSOG-HXUWFJFHSA-N 460.527 2.890 0 40 JFAB COC(=O)C1=C(N)Oc2cc(C)n(Cc3ccc4c(c3)OCO4)c(=O)c2[C@H]1c1cccc(OC)c1 2137718 ZCVHNWZVIVWCHI-OAQYLSRUSA-N 476.485 2.810 0 40 JFAB biogenic C[C@H]1CCc2c(sc(NC(=S)NC(=O)c3nn(C)cc3Br)c2C(N)=O)C1 2747178 XDVXDUVBTFBVLJ-ZETCQYMHSA-N 456.391 2.595 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)OC)CCN(C)C3)cc1 3006869 ODJHPTYOEPZXHH-UHFFFAOYSA-N 465.597 2.805 0 40 JFAB CCn1c2ccccc2c2nnc(SCC(=O)N3CCN(C(=O)c4ccco4)CC3)nc21 3384020 ZARXEXYOEFZVKG-UHFFFAOYSA-N 450.524 2.669 0 40 JFAB NS(=O)(=O)c1cccc(NC(=O)c2ccc(NC(=O)c3cc(=O)c4ccccc4o3)cc2)c1 9141596 XVHPJZXOBRIDFR-UHFFFAOYSA-N 463.471 2.945 0 40 JFAB Cc1ccccc1N1C[C@H](c2nnc(NC(=O)CN3C(=O)c4ccccc4C3=O)s2)CC1=O 9198418 XNHYDBSIHQSKKV-CQSZACIVSA-N 461.503 2.602 0 40 JFAB NC(=O)c1ccsc1NC(=O)CSc1nnc(CN2CCCC2)n1Cc1ccccc1 9465545 BIASRSDLZGAMDK-UHFFFAOYSA-N 456.597 2.813 0 40 JFAB Cc1cc2cc(CNC(=O)C(=O)c3cn(CC(=O)N4CCOCC4)c4ccccc34)ccc2[nH]1 9519411 ATROXLYNADWWLJ-UHFFFAOYSA-N 458.518 2.789 0 40 JFAB Cc1c(-c2ccccc2)sc(NC(=O)CSc2nc(N)cc(=O)[nH]2)c1C(=O)N1CCOCC1 9608372 ZNDRHXBFICVGOM-UHFFFAOYSA-N 485.591 2.592 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOC23CCN(S(=O)(=O)c2ccc(Cl)cc2)CC3)cc1 9708495 WQQCKDGSWPRTMQ-UHFFFAOYSA-N 486.999 2.551 0 40 JFAB CCN(CC)CCCn1c2c(c(SCC(=O)Nc3ccc4c(c3)OCO4)nc1=O)CCC2 9746093 ISSVUCGRPTYQHR-UHFFFAOYSA-N 458.584 2.923 0 40 JFAB NC(=O)[C@H]1CCCN(C(=O)c2cccc(S(=O)(=O)Nc3ccc(Br)cc3)c2)C1 12536074 DIDGOVXBHCVHBN-AWEZNQCLSA-N 466.357 2.587 0 40 JFAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(C(C)C)nc4c3c(C)nn4C)CC2)cc1 12819572 LWZCMVBGNJIFHR-UHFFFAOYSA-N 483.594 2.749 0 40 JFAB COc1ccc(OCCCC(=O)Nc2ccc(S(=O)(=O)N3CCC[C@H](C(=O)O)C3)cc2)cc1 12851768 GOERLFKGJZPODE-KRWDZBQOSA-N 476.551 2.978 0 40 JFAB O=C(NCc1ccccc1CS(=O)(=O)N1CCOCC1)c1ccccc1Br 12888211 BOXBAHLWNITJDL-UHFFFAOYSA-N 453.358 2.541 0 40 JFAB COc1ccc([C@H](c2nnnn2C[C@@H]2CCCO2)N2CCN(c3ccccc3)CC2)cc1OC 13504490 YJPBRNWFTRFFRD-XUZZJYLKSA-N 464.570 2.781 0 40 JFAB CCCCN(C(=O)C[C@H]1OC(=O)c2ccccc21)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 14509664 NDBZFYCNZSBNLC-LJQANCHMSA-N 462.506 2.602 0 40 JFAB CCOc1ccc(CCNC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)cc1OCC 15321011 UWIZTKLUBGLIOJ-UHFFFAOYSA-N 476.595 2.786 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2CCN(c3ccc(C(C)=O)cc3)CC2)cc1 15351098 KIHZCIAPPGXJCC-UHFFFAOYSA-N 472.611 2.680 0 40 JFAB CCOC(=O)c1ccc(NC(=O)CSc2c(CC(C)C)cnc3c2c(=O)n(C)c(=O)n3C)cc1 15883685 NRRNKETXCJEUAE-UHFFFAOYSA-N 484.578 2.738 0 40 JFAB Cc1ccc(-c2csc3ncn(CCC(=O)N4CCN(c5ncccn5)CC4)c(=O)c23)cc1 16226500 HLZAHMIXUZXLSW-UHFFFAOYSA-N 460.563 2.962 0 40 JFAB Cc1cc(-n2c(C)cc(C(=O)OCC(=O)N(C3CCCCC3)[C@H]3CCS(=O)(=O)C3)c2C)no1 16695188 ZYRBSBXNYDVTEO-IBGZPJMESA-N 477.583 2.896 0 40 JFAB CCOC(=O)[C@@]1(C)N[C@@H](c2ccc(OC)c(OC)c2)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 19529504 DSWHZCCDFZIMPG-MSZDEVHKSA-N 480.517 2.678 0 40 JFAB CN1CCN(C(=O)CSc2nnc(CNC(=O)c3ccc(Cl)cc3)n2-c2ccccc2)CC1 19852340 GODRBLIMVGZQRT-UHFFFAOYSA-N 485.013 2.717 0 40 JFAB O=C(O)C[C@@H]1CCN(C(=O)C2CC2)C[C@@H]1CCN1CCC(n2c(=O)[nH]c3ccccc32)CC1 20463351 UALWKZJMHHFESA-OALUTQOASA-N 454.571 2.706 0 40 JFAB biogenic,in-vitro O=S(=O)(NCCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cc(Cl)ccc1Cl 22227806 PSRCXQXSZHDKIA-UHFFFAOYSA-N 479.407 2.535 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)Nc2cccc(C(=O)N3CCC[C@H](C(=O)N4CCOCC4)C3)c2)c1 22377170 BAYOUYKCCDBSTG-NRFANRHFSA-N 485.606 2.815 0 40 JFAB CN1CCN(CCCNC(=O)CN(c2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccccc2)CC1 22934594 ZIEVYMRATMNKDX-UHFFFAOYSA-N 499.464 2.942 0 40 JFAB CC[C@H](C)NC(=O)c1ccc2c(=O)n(C)c3nnc(SCC(=O)Nc4ccc(OC)cc4)n3c2c1 23126396 APHDJOQYTNHKGV-AWEZNQCLSA-N 494.577 2.849 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN([C@@H]3CC(=O)N(c4cc(Cl)cc(Cl)c4)C3=O)CC2)cc1 23243103 MPVCTMOUQJHBDK-LJQANCHMSA-N 498.388 2.640 0 40 JFAB COc1cc2nc(CN3CCOCC3)n(Cc3nnc(-c4ccc(Cl)cc4)o3)c(=O)c2cc1OC 23968678 MIFDHNGLWHIPER-UHFFFAOYSA-N 497.939 2.998 0 40 JFAB O=C(Cc1c(F)c(F)c(F)c(F)c1F)N1CCC(NS(=O)(=O)c2cccs2)CC1 26114283 VJSCKRKLKPQJIU-UHFFFAOYSA-N 454.442 2.956 0 40 JFAB Cc1cc2nc(C)c(CCC(=O)O[C@@H](C)C(=O)NCC(=O)Nc3c(C)cccc3C)c(C)n2n1 26199186 UZUYREYIOZAONR-IBGZPJMESA-N 465.554 2.891 0 40 JFAB Cc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)S(C)(=O)=O)c(C)c1 30751416 DCQSSLKFHJXESO-UHFFFAOYSA-N 488.591 2.904 0 40 JFAB Cc1cc(F)ccc1S(=O)(=O)Nc1ccc(C(=O)N2CCC[C@@H](C(=O)N3CCOCC3)C2)cc1 32889492 PFJCHBYXCVPBLR-LJQANCHMSA-N 489.569 2.646 0 40 JFAB Cc1c(-c2ccccc2)sc(NC(=O)CN2CCN(C(=O)C3CC3)CC2)c1C(=O)N1CCOCC1 35307771 XWPMHWZACBURPF-UHFFFAOYSA-N 496.633 2.689 0 40 JFAB O=C1CCCN1c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)cc1 38772274 HPRAARFPDSWFBX-UHFFFAOYSA-N 472.548 2.810 0 40 JFAB COc1ccccc1CNC(=O)C(=O)NC[C@H](c1ccco1)N1CCN(c2ccccc2)CC1 56945306 BDOUUGBCLFDHOH-JOCHJYFZSA-N 462.550 2.584 0 40 JFAB Cc1cc(C)cc(NC(=O)Cn2nc3n(CCCOC(C)C)c(=O)c4ccccc4n3c2=O)c1 64580727 DUKCKJHGFHRFOL-UHFFFAOYSA-N 463.538 2.882 0 40 JFAB COCCNC(=O)c1ccccc1NC(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O 67598444 NSABXAQUNLCFQN-UHFFFAOYSA-N 474.366 2.774 0 40 JFAB CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2cc(OC)c(OC)cc21 101035569 LHMXJIPTBJKILE-FCQUAONHSA-N 491.591 2.502 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 222503790 ALVREWJTMBCFJE-MRXNPFEDSA-N 451.976 2.578 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NCC)cc1 222714292 ZUUAEDSMMVZDKJ-IBGZPJMESA-N 459.612 2.861 0 40 JFAB COc1ccc(C(=O)N2CCc3cc(Br)ccc32)cc1S(=O)(=O)N1CCOCC1 222918331 BQBHYBVYYZTOFO-UHFFFAOYSA-N 481.368 2.682 0 40 JFAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 223266201 VWQZNXDUASBTEG-LJQANCHMSA-N 492.617 2.772 0 40 JFAB O=C(O)c1cc(C(=O)O)cc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CCO)o2)c1 223594510 INSXJQKWHFGFMK-MOPGFXCFSA-N 453.476 2.703 0 40 JFAB C[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1)c1ccc(S(C)(=O)=O)cc1 223867260 QDNVCILTQHUNII-DENIHFKCSA-N 492.663 2.942 0 40 JFAB Cc1ccc(CN(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)S(C)(=O)=O)cc1 224430212 DFYFQEFBPOGZKL-UHFFFAOYSA-N 493.651 2.960 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 224587888 QOOSIODWNSJPHP-OAQYLSRUSA-N 496.029 2.913 0 40 JFAB O=C1CO[C@H]2CN(C(=O)C3(Cc4ccccc4F)CCOCC3)C[C@@H]2N1CCc1ccccc1 257313648 UTMRNCCHMHWYES-ZEQRLZLVSA-N 466.553 2.846 0 40 JFAB CN1CCN(C(=O)CC2(COc3ccccc3)CCN(S(=O)(=O)c3ccccc3F)CC2)CC1 257321000 VZQZCXRSXVUANM-UHFFFAOYSA-N 489.613 2.840 0 40 JFAB CCOc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NC[C@@H]4CCCO4)CC3=O)cc2)cc1 408580559 RGRJCZOQCVWXML-JPYJTQIMSA-N 481.549 2.751 0 40 JFAB CCN1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2Cl)CC1 408594408 RLXOIYWQXXFBMY-UHFFFAOYSA-N 455.939 2.823 0 40 JFAB O=C(O)COc1ccc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1I 409012745 RTXVMDHTSUATNX-OVCLIPMQSA-N 496.232 2.987 0 40 JFAB COC(=O)C[C@@H](c1coc2ccc(OC)cc2c1=O)c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O 604406193 YFSWWQFQJZJLAM-KRWDZBQOSA-N 479.489 2.638 0 40 JFAB biogenic Cc1nc(C)n(CC(=O)N2C[C@H]3OCCCCCCCCN(C)C(=O)c4ccccc4O[C@@H]3C2)n1 643582069 KCWBBVZDWGEFOM-DNQXCXABSA-N 483.613 2.996 0 40 JFAB Cc1ccc(CN2CCC3(CC2)[C@@H](C(=O)NC2COC2)c2ccccc2C(=O)N3C(C)C)cn1 1549166922 KNPFUUXJMPHSPD-XMMPIXPASA-N 462.594 2.888 0 40 JFAB COc1ccc(CC(=O)N2CC[C@@]3(CCc4nnc(C(=O)NC5CCCC5)n4CC3)C2)cc1F 2055793296 MAFZNHJWZREHRX-RUZDIDTESA-N 469.561 2.896 0 40 JFAB Cc1c(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c(=O)n(-c2ccccc2)n1C 1510458 REQWYCHEIIJESF-UHFFFAOYSA-N 454.552 2.911 0 40 JFAB CS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)OCC(=O)Nc1nc(-c2ccc(F)cc2)cs1 3263880 OIXKRHCCJFLDGC-LJQANCHMSA-N 489.550 2.817 0 40 JFAB CCOC(=O)N1CCN(C(=O)CSCC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)CC1 4101677 FHHPCRHDVNUTHI-UHFFFAOYSA-N 478.596 2.791 0 40 JFAB C[C@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 8755498 VXTBOKNSSSTTQL-DENIHFKCSA-N 485.606 2.516 0 40 JFAB O=C1[C@@H]2CCCN2c2ccc(S(=O)(=O)N3CCOCC3)cc2N1C/C=C/c1ccccc1 8763255 JMZOYLRJEOLPTP-OIHWHRODSA-N 453.564 2.736 0 40 JFAB O=C(CCc1nc(-c2ccc(F)cc2)no1)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 8855910 OCTXSNMLJXVSKA-UHFFFAOYSA-N 478.477 2.607 0 40 JFAB CC(C)CCN1C(=O)c2ccc(C(=O)O[C@H](C)C(=O)NCc3ccc4c(c3)OCO4)cc2C1=O 8882992 VQVUSGYEGWPBRW-OAHLLOKOSA-N 466.490 2.919 0 40 JFAB Cc1cc(O[C@@H](C)C(=O)NCC(=O)N2CC[C@@]3(O)CCCC[C@H]3C2)c2c3c(c(=O)oc2c1)CCC3 8918230 IBWBZJFXIOHSRC-VFUKXHBFSA-N 482.577 2.627 0 40 JFAB COc1ccccc1-n1nnnc1SCC(=O)N(C)c1ccccc1C(=O)NCc1ccco1 9155177 TXYDBFRQKAPLAI-UHFFFAOYSA-N 478.534 2.949 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)N3Cc4ccccc4C[C@H]3C(N)=O)cc2)cc1 9217110 FQKXMFUQFKTBLE-DEOSSOPVSA-N 493.585 2.638 0 40 JFAB CCN(C(=O)c1cc(S(=O)(=O)N(C)Cc2ccccc2)ccc1Cl)[C@@H]1CCS(=O)(=O)C1 9222886 CJGHWQHCYCZCQE-QGZVFWFLSA-N 485.027 2.810 0 40 JFAB O=C(CSc1nc2ccccc2c(=O)n1CCC1=CCCCC1)N[C@H]1CCS(=O)(=O)C1 9253416 PUCAUMWMLYHJIV-KRWDZBQOSA-N 461.609 2.682 0 40 JFAB COc1cc(N)c(Cl)cc1C(=O)OCC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1Cl 9403160 PFTZTZXFIKLSIA-UHFFFAOYSA-N 476.338 2.630 0 40 JFAB CCN(C(=O)CSc1nnc(-c2ccncc2)n1Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 9662661 VDZLJMMSJXEUBO-IBGZPJMESA-N 471.608 2.516 0 40 JFAB CN(c1ccc(-c2csc(NC(=O)[C@H]3CC(=O)N(C4CCCC4)C3)n2)cc1)S(C)(=O)=O 9670411 ZMRBLBVZXLVDKD-HNNXBMFYSA-N 462.597 2.936 0 40 JFAB Cc1sc2ncn(CC(=O)NN3C(=O)NC(c4ccccc4)(c4ccccc4)C3=O)c(=O)c2c1C 9690426 NITZRLMRTHMJJG-UHFFFAOYSA-N 487.541 2.602 0 40 JFAB O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)N[C@@H](c1ccc(F)cc1)c1cccs1 9780112 NGDLBJIJSRMFPA-QFIPXVFZSA-N 475.567 2.739 0 40 JFAB COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)N[C@H](c3ccccc3)C3CC3)CC2)c1 9876673 DMWTXYWFKJOVRQ-JOCHJYFZSA-N 459.568 2.871 0 40 JFAB COCCN(CC(=O)Nc1cccc(C)c1C)CC(=O)N1CCN(c2cccc(C)c2)CC1 10056607 PWEWWOHHWSRNNM-UHFFFAOYSA-N 452.599 2.848 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(NC(C)=O)cc3)C2)cc1OC 10059473 ACJGYFAEHPEUOX-MRXNPFEDSA-N 461.540 2.702 0 40 JFAB Cn1c(=O)c2c(n(C)c1=O)n1c(-c3ccc(Br)cc3)nnc1n2Cc1ccccc1F 10968931 JVWKBZBARCMVDM-UHFFFAOYSA-N 483.301 2.698 0 40 JFAB Cc1ccc(NC(=O)C[S@](=O)CC(=O)N(CC(=O)NC(C)(C)C)c2ccccc2F)cc1 12472776 RINRFEQTJMPAAH-JGCGQSQUSA-N 461.559 2.769 0 40 JFAB COc1ccc([C@H](NC(=O)CCCN(C)S(=O)(=O)c2ccc(C(C)=O)cc2)c2nccn2C)cc1 12573394 ZWRDFLRROXFTAL-DEOSSOPVSA-N 498.605 2.938 0 40 JFAB COc1ccc(NC(=O)CN2CCc3sccc3[C@@H]2C2CC2)cc1S(=O)(=O)N1CCOCC1 12749161 UHLFGYBMNFKALT-QHCPKHFHSA-N 491.635 2.726 0 40 JFAB CN(CC(=O)N1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1cc(Cl)ccc1Cl 12814356 MQJAVXZOBOCSJZ-UHFFFAOYSA-N 456.395 2.958 0 40 JFAB COc1ccc(CC(=O)N2CCN(Cc3nc4sc5c(c4c(=O)[nH]3)CCCC5)CC2)cc1 12821757 MFBNNRAWQGODHD-UHFFFAOYSA-N 452.580 2.759 0 40 JFAB CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccc4c(c3)CCC(=O)N4)CC2)cc1 12922108 QRBZKWDYVIFGQB-UHFFFAOYSA-N 471.579 2.607 0 40 JFAB NS(=O)(=O)c1ccc(CCNC(=O)CSc2ncc(C(F)(F)F)cc2Cl)cc1 13130897 UPFSFEMFQQBEBD-UHFFFAOYSA-N 453.895 2.852 0 40 JFAB C[C@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(NC(=O)Cn2cnc3ccccc3c2=O)cc1 14384084 KMBHTUGCEQBGKW-CALCHBBNSA-N 454.552 2.987 0 40 JFAB COc1ccccc1OCCNC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 14869015 KEUJWHAXUCPQRL-UHFFFAOYSA-N 452.960 2.945 0 40 JFAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(c3cccc(C)c3C)CC2)cc1C 16692182 USKMGWXSCOGJMO-UHFFFAOYSA-N 459.612 2.980 0 40 JFAB CCOC(=O)Cc1csc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccccc2F)n1 22699905 BZCGDZDDUDGZMH-GOSISDBHSA-N 491.566 2.916 0 40 JFAB O=C(c1cc(-c2ccc(F)cc2)nc2ccccc12)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 23956153 JHEYHPBIKRSXHA-LJQANCHMSA-N 453.539 2.986 0 40 JFAB CC[C@@H](C(=O)Nc1cc(S(=O)(=O)NC(C)C)ccc1OC)N(c1ccccc1)S(C)(=O)=O 30849051 UHQDPTPMTJWYNE-IBGZPJMESA-N 483.612 2.565 0 40 JFAB COc1cc2ncn(CCC(=O)NC3CCN(Cc4ccccc4)CC3)c(=O)c2cc1OC 32093093 PLFIJAYUJYIPCT-UHFFFAOYSA-N 450.539 2.585 0 40 JFAB COc1cc2c(cc1OC)CN1C(=O)N(CCCC(=O)Nc3ccc4c(c3)OCO4)C(=O)[C@H]1C2 36575535 ULJAYBHMAQFURW-QGZVFWFLSA-N 467.478 2.540 0 40 JFAB biogenic O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1NC[C@H]1CCCO1)c1cccs1 40059940 QRYMXIRFVLLBBK-OAHLLOKOSA-N 451.570 2.612 0 40 JFAB CNC(=O)[C@H]1CN(C(=O)COC(=O)c2ccc(CSC(F)F)cc2)c2ccccc2O1 40066876 RDUXONPXZPZNCW-QGZVFWFLSA-N 450.463 2.839 0 40 JFAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)N(C)C)C3)cc2)cc1C 44883266 KILMKSIIZKLGPM-SFHVURJKSA-N 494.639 2.561 0 40 JFAB Cc1ccc([C@H]2[C@H](N3CSCC3=O)C(=O)N2C2CCN(C(=O)c3ccco3)CC2)cc1C 58016580 RTPFMYAMPONAEP-VXKWHMMOSA-N 453.564 2.986 0 40 JFAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)Nc1c(C)cnn1CC1CC1)n2CC(C)C 58130845 BUEVABBRBGNZRL-UHFFFAOYSA-N 469.590 2.829 0 40 JFAB CCOC(=O)/C=c1\s/c(=C/c2ccccc2F)c(=O)n1Cc1cc(C(C)=O)ccc1OCC 96794276 KALJVOVBPGOOHY-HCRUVJSOSA-N 469.534 2.871 0 40 JFAB Cc1ccc(N2C(=O)[C@@H]3N=NN(CC(=O)Nc4ccc(Br)cc4)[C@H]3C2=O)cc1C 101389277 PJZIAQZYDJETHO-QZTJIDSGSA-N 456.300 2.998 0 40 JFAB CCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cccc(OC)c3)CC2=O)cc1 139087947 ONRYWPWKHJBKCM-QGZVFWFLSA-N 454.479 2.797 0 40 JFAB COc1ccccc1N1CCN(C(=O)CCCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)CC1 199419178 BWNMUAHMNFRACM-UHFFFAOYSA-N 491.592 2.951 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 222412797 PLPUAJCIRCSQHF-MRXNPFEDSA-N 451.976 2.578 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O 223532307 XTMQTOZNUFQFDQ-SFHVURJKSA-N 489.594 2.515 0 40 JFAB COc1ccccc1[C@@H](C)NC(=O)CN(c1ccc(I)cc1)S(C)(=O)=O 224402797 WWRZMTQWEHMSJK-CYBMUJFWSA-N 488.347 2.943 0 40 JFAB O=C1CCC(=O)N1c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1 225080396 MZKBCBZRAVRORG-UHFFFAOYSA-N 485.543 2.942 0 40 JFAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 225682720 XOVUDIYRDQZZJA-KRWDZBQOSA-N 481.565 2.920 0 40 JFAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(CC(N)=O)cc2)cc1C 226053327 SOTHFXSFQVEPHT-UHFFFAOYSA-N 495.601 2.904 0 40 JFAB CC(C)c1nccn1CCC(=O)N1CC[C@H](Oc2ccc(F)cc2)[C@@H](CC(=O)N2CCN(C)CC2)C1 257301112 RXANMQMSOUDXIB-URXFXBBRSA-N 499.631 2.996 0 40 JFAB COC(=O)c1cc(NC(=O)CCc2ccc(S(=O)(=O)NCC(C)C)cc2)cc(C(=O)OC)c1 408582593 DLXZMCWTECCOFN-UHFFFAOYSA-N 476.551 2.765 0 40 JFAB Cc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NC[C@H](C)O)CC3=O)cc2)cc1Cl 408616395 YNUUCXVKHGEFNA-HOTGVXAUSA-N 459.930 2.516 0 40 JFAB COc1ccc(CN2CCC(O)(COc3ccccc3F)CC2)cc1OCCn1cnnc1 585272606 UJBBHMOXKROZFN-UHFFFAOYSA-N 456.518 2.911 0 40 JFAB CNS(=O)(=O)c1cccc([C@H](C)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2ccco2)c1 589560994 DAVONBZKNWOPLL-KKSFZXQISA-N 467.547 2.632 0 40 JFAB O=C(Nc1ccc(C2=NCCN2)cc1)C1CCC(C(=O)Nc2ccc(C3=NCCN3)cc2)CC1 1698489 NFKLSSOWOWDOIH-UHFFFAOYSA-N 458.566 2.770 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)c2ccc3c(c2)OCCO3)cc1 2616882 ZNFDHJSWENJIBW-KPKJPENVSA-N 459.520 2.928 0 40 JFAB CC(C)C(=O)OC[C@@H]1O[C@@H](n2cnc3c(=S)nc[nH]c32)[C@@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C 4895992 GCIQCTFDWHVXEW-NQUFMGSDSA-N 494.570 2.721 0 40 JFAB Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCC2)c2ccncc2)c1 6442218 MDGMYWAGGVVPBG-FQEVSTJZSA-N 478.578 2.975 0 40 JFAB CC[C@]1(C)NC(=O)N(NC(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccccc2)C1=O 8769363 VUMVWWIDOJSAPC-QFIPXVFZSA-N 468.539 2.739 0 40 JFAB O=C(CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 8774858 RVNVBPMAPWNNBM-VWLOTQADSA-N 496.589 2.583 0 40 JFAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)ccc1O 9234238 HWSBLQJFTAEICT-DEDYPNTBSA-N 469.519 2.912 0 40 JFAB COc1cc(C(=O)OCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)ccc1OCc1ccccc1Cl 9510316 ZFOHRQRVKNSUAZ-KRWDZBQOSA-N 481.954 2.730 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H](NC(=O)c3ccc(F)cc3)C(C)C)CC2)c(C)c1 9603310 YFOIQMGCSGZPJC-QFIPXVFZSA-N 475.586 2.730 0 40 JFAB CCOc1cc(C(=O)OCC(=O)Nc2ccc(C)cc2C)ccc1OCC(=O)N1CCOCC1 9716268 CXOLRVROXSBULB-UHFFFAOYSA-N 470.522 2.735 0 40 JFAB O=C(CSc1nnc(-c2ccc3c(c2)OCO3)o1)N1CCN(C(=O)c2cccs2)CC1 9743658 AKBPWMSNVZPMRA-UHFFFAOYSA-N 458.521 2.604 0 40 JFAB Cc1ccc(CNC(=O)C(=O)NCC[C@H]2CCCCN2S(=O)(=O)c2ccc(F)cc2C)cc1 9749639 JZUNBWMPOCZZHI-OAQYLSRUSA-N 475.586 2.808 0 40 JFAB C[C@H]1Oc2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)NC[C@@H]4CCCO4)c3)cc2NC1=O 9834478 WHLQTZZLCDGVMZ-DOMZBBRYSA-N 479.942 2.769 0 40 JFAB O=C(Nc1cccc(S(=O)(=O)NCc2ccco2)c1)C1=NN(c2ccccc2)C(=O)CC1 9957249 PEAAMKBWBZHXSZ-UHFFFAOYSA-N 452.492 2.880 0 40 JFAB COc1cn(CC(=O)Nc2cccc(NC(C)=O)c2)c(CSc2nnc(C)s2)cc1=O 10254813 KCXSHXWWATYQRA-UHFFFAOYSA-N 459.553 2.906 0 40 JFAB COc1ccc(Cc2nnc(SCC(=O)NC(=O)Nc3ccc4c(c3)OCCO4)o2)cc1 11649290 KTTUOOIBZSOTRT-UHFFFAOYSA-N 456.480 2.881 0 40 JFAB CCn1c(SCC(=O)N(Cc2ccco2)[C@@H]2CCS(=O)(=O)C2)nnc1-c1ccoc1C 11963580 DJDWYGBWHSHGCJ-OAHLLOKOSA-N 464.569 2.767 0 40 JFAB CC(=O)c1ccc(N2CCN(C(=O)CN3C(=O)N[C@]4(C[C@@H](C)CC(C)(C)C4)C3=O)CC2)cc1 12523348 VEAGMIINLLZTEN-GKVSMKOHSA-N 454.571 2.675 0 40 JFAB COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)CCN2C(=O)NC3(CCCC3)C2=O)cc1 12532514 WQXHQOXKKQRKOM-UHFFFAOYSA-N 486.550 2.689 0 40 JFAB COc1ccc(NC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)cc1S(=O)(=O)N1CCCCC1 12777324 ZWEGVEABJBLRTM-IBGZPJMESA-N 471.579 2.857 0 40 JFAB C[C@@H](Oc1ccc2c3c(c(=O)oc2c1)CCCC3)C(=O)NCC(=O)N1CC[C@@]2(O)CCCC[C@H]2C1 12863193 KQQXTKGPLZUWRC-UHMYUZELSA-N 482.577 2.709 0 40 JFAB Cc1nc2ccccc2c(=O)n1NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 12915965 QOJLNQFWDZPWEL-UHFFFAOYSA-N 460.943 2.529 0 40 JFAB COc1ccc(O)c(C(=O)N2CCN(Cc3nc4sc5c(c4c(=O)[nH]3)CCCC5)CC2)c1 12936706 CNDPJEKKEXQUTL-UHFFFAOYSA-N 454.552 2.536 0 40 JFAB O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)C1CCN(C(=O)Nc2ccccc2)CC1 13096227 YJVYPKBQGAAWTR-UHFFFAOYSA-N 472.567 2.590 0 40 JFAB C[C@]1(C2CC2)NC(=O)N(CN2CCN(S(=O)(=O)c3ccc(C4CCCCC4)cc3)CC2)C1=O 13128476 BQOCGDGZAABNNO-XMMPIXPASA-N 474.627 2.719 0 40 JFAB COc1ccc2[nH]cc(CCN3C(=O)N[C@](NC(=O)c4ccccc4)(C(F)(F)F)C3=O)c2c1 13556227 BJDRHDKJXCMTQJ-NRFANRHFSA-N 460.412 2.959 0 40 JFAB Cc1ccc(NC(=O)Cc2ccc(Br)cc2)cc1S(=O)(=O)N1CCOCC1 14180735 AMCFBNSYNPBFDM-UHFFFAOYSA-N 453.358 2.960 0 40 JFAB O=C(NCCc1cc(Cl)c2c(c1)OCCO2)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1 14247041 MJQVRLOWQVIQAF-INIZCTEOSA-N 489.981 2.631 0 40 JFAB O=C(Nc1ccc(N2CCOCC2)nc1)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 14810102 ATHXBFCKISPZPM-UHFFFAOYSA-N 496.545 2.743 0 40 JFAB COc1ccc(OC)c([C@H](C)NC(=O)CSc2nnc3n(C)c(=O)c4ccccc4n23)c1 16323235 IXZIXXYUEBVZTQ-ZDUSSCGKSA-N 453.524 2.568 0 40 JFAB COc1ccc(NC(=O)c2cn(C)c3c(=O)n(-c4ccc(Cl)cc4)c(=O)[nH]c23)c(OC)c1 16837827 JOWDPRMTORCVDM-UHFFFAOYSA-N 454.870 2.940 0 40 JFAB Cn1c(=O)c(C(=O)CN(Cc2ccco2)Cc2cccs2)c(N)n(Cc2ccccc2)c1=O 19534104 MKIIULZACWBRRU-UHFFFAOYSA-N 464.547 2.717 0 40 JFAB O=C(Nc1ccccc1SC(F)F)c1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1 21705390 OCBKDHRFBJJGRE-CYBMUJFWSA-N 476.548 2.719 0 40 JFAB C[C@@H](Sc1nc2ccccc2c(=O)n1CCCN1CCOCC1)C(=O)Nc1ccc2c(c1)OCO2 21751430 GBSATXBVRMUWRQ-QGZVFWFLSA-N 496.589 2.967 0 40 JFAB COc1ccc(-c2cc(C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)n[nH]2)cc1S(=O)(=O)N1CCOCC1 21806490 FXCJBXDTXOFQSR-SOLBZPMBSA-N 476.599 2.661 0 40 JFAB C[C@H]1CN(Cc2csc(NC(=O)[C@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)n2)C[C@@H](C)O1 22297533 XZEPHGSNGWVBTI-XHSDSOJGSA-N 472.567 2.515 0 40 JFAB O=C1Cc2cc(C(=O)CSc3nnc(-c4ccc(F)cc4)n3CCN3CCOCC3)ccc2N1 23989874 CJNDBTQTLQFYKV-UHFFFAOYSA-N 481.553 2.886 0 40 JFAB CCOc1ccc(CN2CCN(C(=O)c3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3)CC2)cc1 23989875 QHYCKMMFYAYZSL-QHCPKHFHSA-N 487.622 2.501 0 40 JFAB Cc1ccc(/C=c2\s/c(=C/C(=O)C(C)(C)C)n(CC(=O)Nc3ccc4c(c3)OCO4)c2=O)s1 34689053 UFBVGLXQPSNOAA-FVMSWMTASA-N 484.599 2.872 0 40 JFAB CN1CCN(S(=O)(=O)c2cccc(C(=O)NCCOc3ccc4ccccc4c3)c2)CC1 35400253 UPPKNDFAGDSVED-UHFFFAOYSA-N 453.564 2.585 0 40 JFAB COCC(=O)Nc1ccc([C@@H](O)[C@H]2COCC(=O)N2Cc2ccc(C(F)(F)F)cc2)cc1 67896813 DCPIKVCKSUIKRM-WIYYLYMNSA-N 452.429 2.751 0 40 JFAB biogenic,in-vitro COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cccc(C)c3n2C)cc1 100821248 AJNSXHJUNRGGOB-FCQUAONHSA-N 477.608 2.573 0 40 JFAB COC(=O)c1ccc(OC)c(CN2N=N[C@@H]3C(=O)N(c4ccc(OC)c(Cl)c4)C(=O)[C@H]32)c1 101168605 KBXZXOYSHYXPTP-ROUUACIJSA-N 458.858 2.637 0 40 JFAB CC(C)[C@H](NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1)C(=O)NCc1ccco1 101489433 CCPKINZVUSHSOQ-JQVVWYNYSA-N 475.611 2.822 0 40 JFAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 222494007 CEMRCDHSHCWOFD-BHIFYINESA-N 453.583 2.968 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 222603369 BUQOBLKEZJNWKZ-CQSZACIVSA-N 489.491 2.774 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 222843252 IZHBZVKGHSIKOV-MRXNPFEDSA-N 482.002 2.586 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 225194663 GKTPSXCBQSMOIB-INIZCTEOSA-N 451.976 2.578 0 40 JFAB COc1ccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)[C@@H](C)C(=O)NC(C)C)cc1 225677746 DIAMRPHLGWLGSY-IBGZPJMESA-N 475.611 2.566 0 40 JFAB COCC(=O)N1CCCN(C)CCN(C(=O)CCCc2nc(-c3ccco3)no2)Cc2ccccc21 643554101 AOICXTNJOBBBQC-UHFFFAOYSA-N 495.580 2.996 0 40 JFAB CN(CC(=O)O)C(=O)c1ccc2c(c1)Cc1cccc(c1)CN(C1CCOCC1)CCOCCO2 643580597 XUODXDCKUJPZFQ-UHFFFAOYSA-N 482.577 2.824 0 40 JFAB C=CNn1nnc(-c2cc(N3CCC(Oc4cc(F)ccc4Br)CC3)no2)n1 936068980 AIEUOHIGILKEMA-UHFFFAOYSA-N 450.272 2.965 0 40 JFAB Cc1nc(C)n(CC(=O)N2CCC3(CCCCc4ccccc4OCC(=O)N(C)C3)CC2)n1 2037949676 OIUWVUOQMGLTOM-UHFFFAOYSA-N 453.587 2.768 0 40 JFAB COc1ccc(C(=O)N2CCC[C@H](c3nc4c(nnn4Cc4ccc(C)cc4)c(=O)[nH]3)C2)c(OC)c1 1334146 NXVJWSANKSYSGH-SFHVURJKSA-N 488.548 2.908 0 40 JFAB C[C@H]1CCc2c(sc3nnn(CCn4nnc5sc6c(c5c4=O)CC[C@H](C)C6)c(=O)c23)C1 1784962 IRRRDEUVLLRPON-RYUDHWBXSA-N 468.608 2.969 0 40 JFAB CC(C)[C@@H](C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1)N1C(=O)c2ccccc2C1=O 2488781 XJQOQJJIMXPOHW-KRWDZBQOSA-N 457.533 2.959 0 40 JFAB O=C(Nc1nc2c(F)cc(F)cc2s1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 2663078 ONDKOIVPMHHYPY-UHFFFAOYSA-N 457.455 2.987 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3c(C(N)=O)oc4ccccc34)cc2)C[C@H](C)O1 2699308 DFUMADAKLCDFKJ-KBPBESRZSA-N 457.508 2.582 0 40 JFAB CCOC(=O)CC[C@@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(C)=O)C(=O)OCC 6546171 LAZWHUPSJRHVFT-RPWUZVMVSA-N 498.576 2.704 0 40 JFAB CC(C)Cn1c(N)c(C(=O)CSc2ncc(C(F)(F)F)cc2Cl)c(=O)n(C)c1=O 8750413 JAMJBSNTXQBLQR-UHFFFAOYSA-N 450.870 2.827 0 40 JFAB COCCNc1nnc(SCC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)s1 8862318 YZSBKQZERPYOHK-UHFFFAOYSA-N 492.048 2.765 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NCC(=O)Nc2ccc(Br)cc2C)cc1 8941707 QJNPNCGHFOMEQH-IBGZPJMESA-N 494.411 2.974 0 40 JFAB COCCn1cnc2c1c(=O)n(CC(=O)Nc1ccccc1C(C)(C)C)c(=O)n2Cc1ccccc1 9128366 ROSXPQYNNLRGHV-UHFFFAOYSA-N 489.576 2.991 0 40 JFAB CCCCn1c(N)c(N(CCC(C)C)C(=O)COC(=O)c2cc3c(s2)CCC3)c(=O)[nH]c1=O 9128642 PHFXUVMQRVRWER-UHFFFAOYSA-N 476.599 2.705 0 40 JFAB COc1ccc(C(=O)NCc2c(C)nn(-c3ccccc3)c2C)cc1S(=O)(=O)NC1CC1 9497873 ADJQWNBXVKRYGU-UHFFFAOYSA-N 454.552 2.868 0 40 JFAB COc1ccc(C(=O)CSc2nc(NC(C)=O)c(NC(=O)c3ccccc3)c(=O)[nH]2)cc1 9518258 NPCAQIJIIOCNSJ-UHFFFAOYSA-N 452.492 2.964 0 40 JFAB Cc1nn(-c2ccccc2)c(Cl)c1C(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 9575775 CWWGEBDPDYSYHN-HXUWFJFHSA-N 466.925 2.959 0 40 JFAB O=C(Cn1c(=O)n(CCCCCC(=O)Nc2ccccc2)c(=O)c2sccc21)NC[C@@H]1CCCO1 9598786 INKCGAYYLVSHQF-IBGZPJMESA-N 498.605 2.719 0 40 JFAB CCNc1cc(C)nc(N2CCN(C(=O)c3cccc(I)c3)CC2)n1 9620430 ZPKNIZRHGIMCKN-UHFFFAOYSA-N 451.312 2.784 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@H](CCSC)N1C(=O)c2ccccc2C1=O 9632642 HWOWGCONPGLBOW-KRWDZBQOSA-N 472.519 2.847 0 40 JFAB COc1ccc(NC(=O)[C@H](c2ccc(C)cc2)N(Cc2ccco2)C(=O)C[C@@H]2NC(=O)NC2=O)cc1 9720376 AUVHKBLWFPOIHO-GMAHTHKFSA-N 490.516 2.903 0 40 JFAB O=C(NCCc1ccccc1)C(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1 9747829 VAAUFBWHXUTCFW-FQEVSTJZSA-N 478.014 2.748 0 40 JFAB COc1ccc(CNC(=O)c2cc(C3CC3)nc3c2c(C)nn3[C@H]2CCS(=O)(=O)C2)cc1OC 9865476 FTZDNFBAKSYTQR-KRWDZBQOSA-N 484.578 2.924 0 40 JFAB Cn1c(=O)c2c(nc3n2CCN3c2cccc(OCc3ccc(Br)cc3)c2)n(C)c1=O 11692402 MQIWEBNYQMXRHR-UHFFFAOYSA-N 482.338 2.927 0 40 JFAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN3C(=O)NC4(CCCC4)C3=O)cc2)cc1C 12532604 JRBIECPJKZLCEZ-UHFFFAOYSA-N 470.551 2.907 0 40 JFAB C[C@H](C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)N1CCC(C(=O)N(C)C)CC1 12794636 HNQJVAJLRNUISV-MRXNPFEDSA-N 485.050 2.642 0 40 JFAB O=C(/C=C/c1ccc2c(c1)OCCCO2)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 12809504 JHMTZPJOMYJQLX-XVNBXDOJSA-N 462.499 2.660 0 40 JFAB CN(Cc1cccc(Cl)c1)C(=O)CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 12874971 BEHQPKMLTZUBKO-UHFFFAOYSA-N 453.967 2.834 0 40 JFAB CCOc1ccc(N2C[C@@H](C(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)CC2=O)cc1 12875189 MKQMKTINJNMLBG-KRWDZBQOSA-N 457.552 2.861 0 40 JFAB COc1ccc(NC(=O)Cc2cc(Cl)c3c(c2)OCCCO3)cc1S(=O)(=O)N(C)C 12995309 FEFSLEWUMKBROV-UHFFFAOYSA-N 454.932 2.941 0 40 JFAB COCCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC(C)(C)C)c1cc(OC)ccc1OC 13029025 JZODWFDHOXSPTD-HSZRJFAPSA-N 483.569 2.580 0 40 JFAB COc1ccc2c(C)cc3nnc(SCC(=O)N(CC(C)C)[C@H]4CCS(=O)(=O)C4)n3c2c1 13038359 LOIZHYVQUXAVRA-INIZCTEOSA-N 476.624 2.963 0 40 JFAB O=S(=O)(c1cccc(F)c1)N1CCC[C@@H](c2nc(O)c3nnn(Cc4ccccc4)c3n2)C1 13083695 DZMDWVAJXYRPBU-MRXNPFEDSA-N 468.514 2.683 0 40 JFAB O=C(COc1ccccc1F)N1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1 13136873 BXUOOUTUGWHRKQ-UHFFFAOYSA-N 461.493 2.798 0 40 JFAB O=C(NCC(=O)N(Cc1ccco1)[C@@H](C(=O)NC1CCCC1)c1cccnc1)c1ccco1 13150808 XWFUOCFBJDMHFG-JOCHJYFZSA-N 450.495 2.826 0 40 JFAB Cc1c(NC(=O)CSc2nnc(Cc3cccs3)n2C)c(=O)n(-c2ccccc2)n1C 13164447 GTMNEGANFGBPBI-UHFFFAOYSA-N 454.581 2.996 0 40 JFAB COc1ccc(Br)c(C(=O)Nc2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)c1 14157568 UBOZXYIDXSYURR-UHFFFAOYSA-N 473.320 2.870 0 40 JFAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1 14245253 AVXJADQQALUISX-OAQYLSRUSA-N 457.527 2.623 0 40 JFAB COc1ccccc1CNC(=O)[C@@H]1[C@@H]2C(=O)N(CCc3c[nH]c4ccccc34)C[C@]23C=C[C@H]1O3 15894289 LWWGFURJWFMOSA-JPYYHWIRSA-N 457.530 2.817 0 40 JFAB biogenic COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)cc1 16090869 YMTDEECKAPXFCI-UHFFFAOYSA-N 465.380 2.697 0 40 JFAB Cc1cc(NC(=O)Cn2c(=O)n(Cc3ccccc3)c(=O)c3nccnc32)ccc1Br 16843347 ACMWZKMHVUVXMB-UHFFFAOYSA-N 480.322 2.711 0 40 JFAB COc1cc(C(=O)N2C[C@@H](C(=O)N3CCOCC3)Oc3ccccc32)cc(OC)c1Br 16964733 IHNGOWWGNNLPHP-IBGZPJMESA-N 491.338 2.733 0 40 JFAB O=C(NC[C@H]1CCCO1)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 19868895 VRKKQTCNIYWXFP-IAGOWNOFSA-N 477.608 2.696 0 40 JFAB O=C(CC[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)N1CCC(c2nc3ccccc3[nH]2)CC1 20736706 UMAVIUBOEKIVMN-FQEVSTJZSA-N 489.532 2.898 0 40 JFAB C[C@H](c1nc(N2CCOCC2)c2ccccc2n1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 22053230 WXQRIOOJBFHCLE-GOSISDBHSA-N 485.585 2.673 0 40 JFAB COc1cc(C(=O)NCc2ccncc2)c(N(Cc2ccccc2)S(C)(=O)=O)cc1OC 22253341 RGFVMTJLJAKIGQ-UHFFFAOYSA-N 455.536 2.995 0 40 JFAB COC(=O)c1cc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c(F)cc1F 22889953 NNVQCFYTBVTRFU-GFCCVEGCSA-N 456.442 2.930 0 40 JFAB O=C(O)CN1C(=O)COc2ccc(S(=O)(=O)Nc3ccc(-c4cn5ccsc5n4)cc3)cc21 23143981 VPLUMOMVSVTCQP-UHFFFAOYSA-N 484.515 2.674 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(Cc3nc4sc5c(c4c(=O)[nH]3)CCC5)CC2)cc1C 24630913 ZHJWVALKWYQHKG-UHFFFAOYSA-N 458.609 2.597 0 40 JFAB O=C(Nc1ccccc1S(=O)(=O)NC1CC1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 24762399 OYZHDBLSMOHAHT-UHFFFAOYSA-N 483.999 2.818 0 40 JFAB Cc1cc(NC(=O)[C@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)ccc1N1CCCC1=O 32883709 LIASENZILBMBRH-LJQANCHMSA-N 452.536 2.674 0 40 JFAB Cn1cc(C(=O)Nc2ccccc2)c(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)n1 33310000 AESXXLOYHLBQRS-UHFFFAOYSA-N 459.959 2.837 0 40 JFAB CN(CC(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1)Cc1nc(=O)c2ccccc2[nH]1 35414258 KMTIVKMSOADGMO-UHFFFAOYSA-N 457.416 2.593 0 40 JFAB Cc1ccc(NC(=O)CN2C(=O)c3ccccc3C2=O)c(OCc2cc(=O)n3oc(C)cc3n2)c1 35448241 UZABWQCQIPIVRF-UHFFFAOYSA-N 472.457 2.718 0 40 JFAB COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)[C@@H]2CC(=O)N(c3ccc(OC)c(OC)c3)C2)c1C 40066847 YZLNJQWYQMSQPW-LSDHHAIUSA-N 472.494 2.603 0 40 JFAB CCn1c(CN2C(=O)N[C@](C)(c3ccc(Cl)cc3)C2=O)nc2cc(S(=O)(=O)N(C)C)ccc21 40161742 YRVAHOMNUITISZ-JOCHJYFZSA-N 489.985 2.927 0 40 JFAB CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@H](C)N2CCN(C(=O)OC(C)(C)C)CC2)ccc1C 57297164 WLCYPLCYSSQSGP-SFHVURJKSA-N 482.647 2.905 0 40 JFAB CCOC(=O)C1CCN([C@H](c2cc3cc(CC)ccc3[nH]c2=O)c2nnnn2C[C@H]2CCCO2)CC1 57589566 ZOKDSRGHKXUCPK-NFBKMPQASA-N 494.596 2.621 0 40 JFAB CNS(=O)(=O)c1cc(C(=O)Nc2ccc(Cl)cc2C(=O)N2CCCC2)ccc1OC 58166678 DNTDJJVRABXDOV-UHFFFAOYSA-N 451.932 2.745 0 40 JFAB COc1cc(/C=C2/SC(=O)N(CCNC(=O)CN3CCSC3=O)C2=O)ccc1OC(F)F 96911890 XOTLDAVUWBHDBE-NTEUORMPSA-N 487.506 2.618 0 40 JFAB COc1ccccc1N1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@H]2C1=O)[C@H]1[C@H]2C(=O)N(c4ccccc4OC)C(=O)[C@@H]2[C@H]31 100088133 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COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCOc3ccccc3Cl)CC2)cc1 225501673 SLRQKQJUOYSQEM-UHFFFAOYSA-N 452.960 2.945 0 40 JFAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 225716094 GOHFRCYVHNFJGB-OAQYLSRUSA-N 485.606 2.943 0 40 JFAB COc1ccc(CCCNC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1 225796313 SRHKTSMGYJBJFW-UHFFFAOYSA-N 462.568 2.762 0 40 JFAB CCN(CC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1C)S(=O)(=O)c1ccc(Cl)cc1 226048951 QHRSPOOCAJCWKO-UHFFFAOYSA-N 474.004 2.548 0 40 JFAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCCCn1ccnc1)Cc1ccccc1 408620201 KPBZEPAMIOUNLJ-UHFFFAOYSA-N 456.568 2.598 0 40 JFAB O=C(COC(=O)CN1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)Nc1cc(C(F)(F)F)ccc1Cl 408661823 ONKRXLDXEAYPOF-CVSRONHPSA-N 458.820 2.872 0 40 JFAB COC(=O)c1ccc(C)c(NC(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)c1 408924056 NDJMWUNKHXELQF-UHFFFAOYSA-N 455.330 2.949 0 40 JFAB O=C(O)COc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1 409009847 ISLPMPLXZYDMNE-XSFVSMFZSA-N 481.530 2.535 0 40 JFAB O=C(Cc1ccccc1)N1C[C@@H]2C[C@@H](O)CN2C2(CN(Cc3ccc(C(F)(F)F)cc3)C2)C1 514289843 PEXKOLFEKXGUJE-FCHUYYIVSA-N 459.512 2.780 0 40 JFAB biogenic,in-vitro CCn1ncc(-c2ccnc3cc(C(=O)Nc4ccc(N5CCOCC5)c5nonc45)nn23)c1C 2798682 CKOOUWWNRICFOV-UHFFFAOYSA-N 473.497 2.546 0 40 JFAB CN(C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(Cl)cc1)[C@@H]1CCS(=O)(=O)C1 3400539 YKSVCKMIGJLTSF-QGZVFWFLSA-N 492.022 2.836 0 40 JFAB Oc1nc2cc3c(cc2cc1[C@H](c1nnnn1C[C@H]1CCCO1)N1CCCCCC1)OCCO3 8677428 XXLFWQIECRDDGJ-VGOFRKELSA-N 466.542 2.843 0 40 JFAB CCn1cnc2c1c(=O)n(CC(=O)c1cc(C)n([C@@H](C)COC)c1C)c(=O)n2Cc1ccccc1 8720163 LFCNBCPZBNGZIG-SFHVURJKSA-N 477.565 2.937 0 40 JFAB Cc1c(NC(=O)c2ccc(NC(=O)CSc3nncn3C)cc2)c(=O)n(-c2ccccc2)n1C 8727220 BFZXNYSSGYGNLV-UHFFFAOYSA-N 477.550 2.596 0 40 JFAB COc1cc(/C=C/C(=O)NC[C@@H]2CN(c3ccc4c(c3)OCO4)C(=O)O2)cc(OC)c1OC 9120972 HHFWWAIQYFEALY-IEXSPKMKSA-N 456.451 2.596 0 40 JFAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(C/C=C\c3ccccc3)CC1)n2CCCc1ccccc1 9291358 MIFSPWGNHLZRNO-ZSOIEALJSA-N 484.604 2.892 0 40 JFAB CC[C@H](C)[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N1CCN(c2ccc(F)cc2)CC1 9338665 PGQWLMFOCLVXCC-HRAATJIYSA-N 458.559 2.628 0 40 JFAB COc1ccc2c(C)c(CCC(=O)N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)c(=O)oc2c1 9410496 LDQIWADJVXEUAB-DEOSSOPVSA-N 492.528 2.553 0 40 JFAB CNC(=O)[C@H]1CN(C(=O)Cn2cnc3scc(-c4ccc(C)cc4)c3c2=O)c2ccccc2O1 9494910 JWRMRAJCWQQGBC-HXUWFJFHSA-N 474.542 2.974 0 40 JFAB COc1ccc(OC)c(S(=O)(=O)NC[C@@H](c2ccco2)S(=O)(=O)c2cccs2)c1 9741246 YKXVHKAELVODDM-KRWDZBQOSA-N 457.551 2.852 0 40 JFAB O=C(NCCc1ccc(F)cc1)C(=O)NCC[C@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1 9747543 FTATYIUSZQSRFP-HXUWFJFHSA-N 496.004 2.888 0 40 JFAB COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CCn1c(=S)[nH]c2ccccc2c1=O 12517366 VPOLCOBZZRRGAQ-LJQANCHMSA-N 450.520 2.831 0 40 JFAB Cn1cnc2c1c(=O)n(CCCSc1nnc(-c3ccco3)n1Cc1ccccc1)c(=O)n2C 12603570 GJIQBPBNFIKZJS-UHFFFAOYSA-N 477.550 2.516 0 40 JFAB O=C(COC(=O)Cc1ccc(Cl)cc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 12660145 YMEVXJHPNSTMIG-UHFFFAOYSA-N 487.361 2.739 0 40 JFAB CCN(CC)S(=O)(=O)c1cc(NS(=O)(=O)c2ccc3c(c2)CC(=O)N3C)ccc1Cl 12897359 AILNTRPNCRMYEX-UHFFFAOYSA-N 471.988 2.690 0 40 JFAB CCOc1ccc(NC(=O)CN(C)C(=O)CS[C@@H](C)C(=O)Nc2cc(C)on2)cc1OCC 12939366 UPBBDEHDVLOTGH-HNNXBMFYSA-N 478.571 2.938 0 40 JFAB CC[C@H](C)N(C(=O)COC(=O)c1c(C)nn(Cc2ccccc2)c1C)[C@H]1CCS(=O)(=O)C1 13075829 NSHUVQWFXFCAMZ-JXFKEZNVSA-N 461.584 2.519 0 40 JFAB COC(=O)c1sc(NC(=O)COC(=O)COc2ccc(Cl)cc2)c(C(=O)OC)c1C 13131091 PWJWFDXCZXAQSU-UHFFFAOYSA-N 455.872 2.844 0 40 JFAB Cn1c(=O)c2c(-c3ccc(Br)cc3)n(-c3ccc4c(c3)nc(CO)n4C)cc2n(C)c1=O 13495586 VCRWZHSEWUFHHG-UHFFFAOYSA-N 494.349 2.836 0 40 JFAB COCCNC(=O)[C@@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1cccc(OC)c1 13508472 VYUJZHMQVKKTPW-HSZRJFAPSA-N 463.494 2.570 0 40 JFAB COc1ccc(CCNS(=O)(=O)c2cc(C)n(S(=O)(=O)c3ccccc3)c2C)cc1OC 13585876 BGXYPBQYDVWWAI-UHFFFAOYSA-N 478.592 2.880 0 40 JFAB CC[C@@H](C(=O)Nc1ccccc1C(=O)NCCCOC)N(c1ccc(F)cc1)S(C)(=O)=O 13686484 QQERZISFSNIYBZ-FQEVSTJZSA-N 465.547 2.775 0 40 JFAB NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1O[C@@H](C(=O)N1CCCCC1)c1ccccc1 14253442 VIZZYRUOLHMLAE-JOCHJYFZSA-N 471.579 2.703 0 40 JFAB Cc1c(C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)sc2ncn(C)c(=O)c12 16506436 VZSOCZPZOLBBPC-UHFFFAOYSA-N 454.508 2.523 0 40 JFAB COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)CCN1CCN(Cc2ccc3c(c2)OCO3)CC1 20324079 WXGGCLKFICWVAV-UHFFFAOYSA-N 494.548 2.838 0 40 JFAB Cc1cccc(CS(=O)(=O)N2CCC(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)CC2)c1 20485197 XZZMAJLARSLDAT-UHFFFAOYSA-N 499.633 2.610 0 40 JFAB Cc1cc(C)c(NC(=O)CNC(=O)CN2CCN(CC(=O)Nc3ccccc3Cl)CC2)c(C)c1 20805207 DQEZWACXIRCUHB-UHFFFAOYSA-N 486.016 2.576 0 40 JFAB O=C(CSc1nc(=O)n([C@@H]2CCS(=O)(=O)C2)c2c1CCC2)c1ccc(Br)cc1 21800757 YWLFEGLAWHXDTN-CQSZACIVSA-N 483.409 2.829 0 40 JFAB COc1cc2[nH]c3c(=O)n(CCC(=O)N4CCN(c5ccccc5OC)CC4)cnc3c2cc1OC 23125952 JZSOFYHKLHKHGM-UHFFFAOYSA-N 491.548 2.643 0 40 JFAB COc1ccc(C(=O)N2CCN(C(=O)c3cccc(I)c3)CC2)cc1 24835771 AYQIFPBWZDOPKW-UHFFFAOYSA-N 450.276 2.898 0 40 JFAB O=C(Nc1ccccc1)[C@@H]1[C@H]2C=C[C@@]3(O2)[C@@H](C(=O)NC2CCCCC2)N(Cc2cccnc2)C(=O)[C@H]13 33939852 BHXYDEVEZPKUAB-NRUNVSGISA-N 486.572 2.820 0 40 JFAB Cc1sc2nc(CSc3ccc(S(=O)(=O)N4CCN(C)CC4)cn3)nc(N)c2c1C 35269259 CKWNGRVEPQIYGS-UHFFFAOYSA-N 464.642 2.514 0 40 JFAB CCN1CCN([C@H](C(=O)O)c2c[nH]c3cc(NC(=O)[C@H]4CC=CC[C@@H]4C(=O)O)ccc23)CC1 36365958 DVWWEPMISUZXGE-WFXMLNOXSA-N 454.527 2.537 0 40 JFAB O=C(Nc1ccc(CNC(=O)N2CCC(C(=O)Nc3nncs3)CC2)cc1)c1ccco1 40155861 XTXLUFWXSKIZOX-UHFFFAOYSA-N 454.512 2.944 0 40 JFAB Cc1ccc([C@H](CNS(=O)(=O)c2ccc(I)cc2)N2CCOCC2)cc1 40157112 CCBZXQRRXBTNCG-IBGZPJMESA-N 486.375 2.951 0 40 JFAB CC[C@H]1CCCCN1c1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1cc(OC)ccc1OC)CC(=O)N2 40390613 CXCITGVSQUWLOC-ZFWWWQNUSA-N 455.515 2.621 0 40 JFAB CCc1nn2c(nnc3c(=O)n(NC(=O)COc4ccccc4)ccc32)c1-c1ccc(F)cc1 40391783 SWPWCPGCNILKFG-UHFFFAOYSA-N 458.453 2.957 0 40 JFAB O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2sccc21)N1CCc2ccccc21 57428208 CWKYYXKXJADISW-UHFFFAOYSA-N 461.499 2.591 0 40 JFAB Cc1nn(C)c(Cl)c1C(=O)NC[C@@H](Cc1ccccc1)NC(=O)c1c(C)nn(C)c1Cl 58008961 HVIYWFANRAVQEV-OAHLLOKOSA-N 463.369 2.848 0 40 JFAB COc1cccc(NC(=O)[C@@H](C)N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)c1 62274214 DDEGFPUQLJRRAL-OAHLLOKOSA-N 482.400 2.791 0 40 JFAB COc1ccc(CCN2C(=O)[C@@H]3[C@H](CC(C)C)N[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1OC 95346220 WERCRISNVZOEAQ-KKBCGBJISA-N 477.561 2.713 0 40 JFAB CC(C)(C)N1C(=O)[C@@H]2[C@@H]([C@H](O)c3ccc(Cl)cc3)N[C@@]3(C(=O)Nc4ccc(F)cc43)[C@H]2C1=O 103515145 OHOFGOANDVJBSY-CDXSOPQDSA-N 471.916 2.732 0 40 JFAB CC(C)(C)N1C(=O)[C@@H]2[C@@H]([C@H](O)c3ccc(Cl)cc3)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 103517053 BFNZVVRVIRCIOX-YYVLHXKZSA-N 453.926 2.593 0 40 JFAB COc1ccc(CN2C(=O)/C(=C\Nc3cccc(S(N)(=O)=O)c3)c3ccccc3C2=O)cc1 104373613 XQEPWCUDGYZATK-HMAPJEAMSA-N 463.515 2.978 0 40 JFAB CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 222797108 XLMUDBUVMOOCIM-INIZCTEOSA-N 482.002 2.586 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 222977580 HSTZPJBYZZCEDK-OAHLLOKOSA-N 469.966 2.653 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 223608101 BJZXOKQYOCPGRG-KRWDZBQOSA-N 466.003 2.968 0 40 JFAB Cc1ccc(C)c(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCN(C)CC3)c2)c1 224032646 UVRRCZAEZFFVCL-UHFFFAOYSA-N 466.003 2.702 0 40 JFAB O=C(N[C@@H]1C[C@@H](Oc2cccc(F)c2)[C@H](O)[C@H]1N1CCN(c2ccccc2)CC1)c1ccncc1 257209254 BPQKJPSNYDJQJH-XPGKHFPBSA-N 476.552 2.722 0 40 JFAB CC(=O)c1cccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(C(=O)OC(C)C)cc3)C2)c1 408654123 JPGLTAWHNARSPK-LJQANCHMSA-N 466.490 2.989 0 40 JFAB CCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(OC)cc3)CC2=O)cc1 408663454 YHOUOPJBGYJPSC-KRWDZBQOSA-N 454.479 2.797 0 40 JFAB CCOC(=O)COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCC(C)CC3)C2=O)ccc1OC 409350203 RCCVPNRSOSPRMV-UNOMPAQXSA-N 476.551 2.932 0 40 JFAB Cc1cc(OC[C@@]2(CC(=O)N3CCOCC3)CN(C(=O)C[C@H]3CCCCO3)CCO2)ccc1Cl 585286463 PFCTWQBCVADQSX-CJFMBICVSA-N 495.016 2.833 0 40 JFAB Cc1ccc(-c2noc(CN3CCN(C(=O)Nc4ccc(F)c(-n5nnnc5C)c4)CC3)n2)cc1 590149827 HOAJCEXKJRTVPH-UHFFFAOYSA-N 477.504 2.818 0 40 JFAB Cc1ccc(Oc2ccc(S(=O)(=O)N3CCOCC3)cc2C(N)=O)c(-n2nc3ccccc3n2)c1 1092812 OOAZYHNNJUMKFV-UHFFFAOYSA-N 493.545 2.641 0 40 JFAB COC(=O)c1c(NC(=O)COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(C)=O)sc(C)c1C 3334447 HWAOLRRIZJQOAG-SFHVURJKSA-N 471.535 2.862 0 40 JFAB CN(C(=O)CSc1nc2cc(Cl)ccc2c(=O)n1-c1ccccc1)[C@@H]1CCS(=O)(=O)C1 3373432 MMXMEPDBIOWALL-MRXNPFEDSA-N 477.995 2.777 0 40 JFAB CCOc1ccc([C@@H]2C(C(=O)Nc3cccnc3)=C(C)Nc3nc(CCCO)nn32)cc1OC 6144554 PUQZUWLZPULOIA-JOCHJYFZSA-N 464.526 2.933 0 40 JFAB NC(=O)c1ccsc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O 8756194 UXVXJMRXPALXSP-UHFFFAOYSA-N 455.492 2.571 0 40 JFAB O=C(NCCn1ncc2c(=O)n(Cc3cccc(C(F)(F)F)c3)cnc21)c1ccc2c(c1)OCO2 9016413 JMABNDRVSPURRZ-UHFFFAOYSA-N 485.422 2.819 0 40 JFAB CCCCNc1nnc(SCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)s1 9120417 RVYHAZQPYIQFMP-UHFFFAOYSA-N 483.685 2.992 0 40 JFAB O=C(COc1ccc2c(c1)CCC2)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 9125618 IEAYWXMITAFKQB-UHFFFAOYSA-N 485.606 2.814 0 40 JFAB Cc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(N4CCCC4=O)cc3)cc2)no1 9220035 VRVSBUHCWVSDPO-UHFFFAOYSA-N 476.536 2.711 0 40 JFAB COc1ccc(OC)c(-n2c(SCC(=O)NC[C@H]3CCCO3)nc3ccccc3c2=O)c1 9315633 QDMLTLJNXLWOOX-MRXNPFEDSA-N 455.536 2.790 0 40 JFAB CCOC(=O)C1CCN(C(=O)CSc2nnc3n(-c4ccccc4)c(=O)c4ccccc4n23)CC1 9403322 ZVBPOZKRELAYDI-UHFFFAOYSA-N 491.573 2.927 0 40 JFAB O=C(CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O)Nc1cccc(-c2nnc3n2CCCCC3)c1 9463385 MUDUPIJGFKJJAG-SANMLTNESA-N 486.532 2.840 0 40 JFAB COc1ccccc1-n1c2c(c(=O)[nH]c1=O)[C@](NC(=O)CCC1CCCCC1)(C(F)(F)F)C(=O)N2 9477189 HYHQZSUPIPIQKP-JOCHJYFZSA-N 494.470 2.721 0 40 JFAB O=C1COc2ccc(C(=O)COC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)cc2N1 9562115 HBLQDAWAEODNCP-UHFFFAOYSA-N 472.519 2.622 0 40 JFAB CCNC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCCC3)c2)n1-c1ccccc1 9633819 XLBOLBBLRBBZPH-UHFFFAOYSA-N 471.608 2.947 0 40 JFAB O=C(COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)NCc1ccco1 9883742 WKHQWDWCEXPTJV-FMIVXFBMSA-N 466.515 2.904 0 40 JFAB COc1ccc(-c2n[nH]c(=S)n2CC(=O)NCc2ccc(CN3CCOCC3)cc2)cc1 9887188 GONQCJJXSPORGU-UHFFFAOYSA-N 453.568 2.765 0 40 JFAB CCn1c(=O)c(C)nc2cc(C(=O)O[C@H](C)C(=O)c3ccc(NS(C)(=O)=O)cc3)ccc21 12557269 AOSRPPILQDWSDE-CQSZACIVSA-N 457.508 2.525 0 40 JFAB O=C(NCc1ccccc1CS(=O)(=O)N1CCOCC1)c1cc(C2CC2)nn1-c1ccccc1 12627023 MXLZWKRXDFIDMU-UHFFFAOYSA-N 480.590 2.842 0 40 JFAB CCOc1ccc(NC(=O)CNC(=O)c2cccc(Cl)c2)cc1S(=O)(=O)N1CCCC1 12700197 OWDVJTRSXJFSHL-UHFFFAOYSA-N 465.959 2.892 0 40 JFAB CCc1ccc(CCC(=O)N2CCN(S(=O)(=O)c3cc(C(=O)OC)cs3)CC2)cc1 13000217 LIJFSTAPHAMXMY-UHFFFAOYSA-N 450.582 2.563 0 40 JFAB CN(C)S(=O)(=O)c1cccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1 16071081 YISURKGQPRIHFR-UHFFFAOYSA-N 465.597 2.754 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3ccccc3)CC2)NC(=O)N[C@@H]1c1ccc(OC)cc1 18708490 MAOFLHGTKPZNPZ-HSZRJFAPSA-N 450.539 2.689 0 40 JFAB COc1ccccc1NC(=O)N(CCN1CCOCC1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O 20109232 MDGLEVFQSKDBLR-UHFFFAOYSA-N 496.564 2.920 0 40 JFAB CC(=O)c1ccc(S(=O)(=O)NCCC(=O)NCc2ccc(COCC(F)(F)F)cc2)cc1 22283302 MWCSBLLKDPMBGC-UHFFFAOYSA-N 472.485 2.953 0 40 JFAB COCCn1c(S[C@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)nnc1-c1ccncc1 23078191 QLLSRBQNOCRYSB-QGZVFWFLSA-N 468.583 2.942 0 40 JFAB COc1ccc(OC)c(NC(=O)C(=O)NC[C@@H](c2cccc3ccccc23)N2CCOCC2)c1 23107582 GDMNNFIYGWZENM-QHCPKHFHSA-N 463.534 2.985 0 40 JFAB CCN1CCN(c2ccc(NC(=O)CN3C(=O)N[C@]4(CCCc5ccccc54)C3=O)c(C)c2)CC1 23186824 SPGBVEOQVNJADE-MHZLTWQESA-N 475.593 2.859 0 40 JFAB COc1cc2c(cc1OC)CN([C@H](C)C(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1C)CC2 30674289 MDHDTLOOOLVARK-MRXNPFEDSA-N 461.584 2.648 0 40 JFAB COC(=O)[C@H](c1ccccc1Cl)N1CCN(C(=O)C2CCN(C(=O)c3ccco3)CC2)CC1 32882130 ZYDSPIDBWZVZHO-NRFANRHFSA-N 473.957 2.844 0 40 JFAB COC(=O)c1cc(N2CCOCC2)ccc1NC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3 32900767 DXRHHCJADVUBCD-UHFFFAOYSA-N 476.533 2.998 0 40 JFAB COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OCC(=O)Nc1c(C)cccc1C(C)C 32911245 ZMPZXLCBELUXGH-UHFFFAOYSA-N 458.511 2.714 0 40 JFAB CC[C@H](C)N1C(=O)[C@@H]2[C@@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O 35375170 QSTHZYIDJKOOMJ-BMCOSUIVSA-N 498.377 2.916 0 40 JFAB CS(=O)(=O)N1CCC(C(=O)N2CCN(c3nc4ccc(OC(F)(F)F)cc4s3)CC2)CC1 36708145 LNOGOHUMVOENFV-UHFFFAOYSA-N 492.545 2.515 0 40 JFAB Cc1ccc(-c2noc(COC(=O)C3CCN(S(=O)(=O)c4c(C)noc4C)CC3)n2)cc1F 40040079 XOLVXMKWODCZKB-UHFFFAOYSA-N 478.502 2.933 0 40 JFAB O=C(CSc1nnc2c(=O)n(-c3cccc(F)c3)ccn12)N1CCN(c2ccc(F)cc2)CC1 46046927 CLOPWQCOPIFGND-UHFFFAOYSA-N 482.516 2.599 0 40 JFAB COc1cc([C@H]2CC(=O)Nc3c(C(=O)O)cn(-c4cccc(F)c4)c32)ccc1OCC(N)=O 49544148 ZPKSCQOPEUMZJG-OAHLLOKOSA-N 453.426 2.661 0 40 JFAB CC[C@@H](C)NS(=O)(=O)c1ccc(OCC(=O)N(C)Cc2cc(OC)c(OC)c(OC)c2)cc1 222658437 BORZNJKLNUKWNP-MRXNPFEDSA-N 480.583 2.827 0 40 JFAB COc1ccc(Cl)cc1N(CC(=O)N[C@@H](C)c1ccc2c(c1)OCCO2)S(C)(=O)=O 222668768 MDLJWQCMFKFNBA-ZDUSSCGKSA-N 454.932 2.763 0 40 JFAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O 222704673 GNIHBCMDTIHMMD-HXUWFJFHSA-N 459.612 2.638 0 40 JFAB CCS(=O)(=O)N(CC(=O)NCc1cccc(CN2CCCCC2)c1)c1ccc2c(c1)OCO2 224671763 VKEQUBJZEAZNSH-UHFFFAOYSA-N 473.595 2.874 0 40 JFAB COc1ccc(-c2noc(CN(C)C(=O)[C@H](C)Oc3ccc(N(C)S(C)(=O)=O)cc3)n2)cc1 224743935 VNNPIJKLQFKFGO-HNNXBMFYSA-N 474.539 2.567 0 40 JFAB O=C1COC2(C[C@@H]3CC[C@H](C2)N3CC[C@H](NS(=O)(=O)C2CC2)c2ccccc2)CN1C1CC1 240122483 WAAGQORWWAYZDX-PPLMLPQLSA-N 473.639 2.586 0 40 JFAB CNC(=O)[C@@H]1CN(C(=O)c2ccccc2Nc2nc(C)cc(C)n2)CCN1Cc1ccccc1 257338281 YWSLGXMNCYKOBS-QHCPKHFHSA-N 458.566 2.910 0 40 JFAB C[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)N1CCN(C/C=C/c2ccccc2)CC1 408592145 KFTHULXRXLZQPH-MOTZXUDYSA-N 492.439 2.974 0 40 JFAB CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1 408595309 GLUXNLZICWVFNF-UHFFFAOYSA-N 485.541 2.927 0 40 JFAB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3ccc(OC)cc3OC)c2=O)=N1 409030196 CSAOPYADVKDXPI-VLOXRPPESA-N 464.543 2.816 0 40 JFAB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3ccc(O)c(OC)c3)c2=O)=N1 409038268 VCQFIIRHQGLXFF-CNSVBDKNSA-N 450.516 2.513 0 40 JFAB Cc1cccc(NC(=O)COc2ccc(Br)cc2[C@H]2CC(=O)N=C3N=CNN32)c1 409370900 VHCHALYWFAZLNO-MRXNPFEDSA-N 456.300 2.951 0 40 JFAB CC(=O)N1CCN(Cc2cccc(OCCn3cccn3)c2)C[C@](O)(COc2ccc(F)cc2)C1 585274636 LPTUWMLJDPNGEY-AREMUKBSSA-N 482.556 2.575 0 40 JFAB CC(=O)N1CCN(CC2(O)CCN(c3cccc(C)c3)CC2)C[C@](O)(COc2ccc(F)c(C)c2)C1 585281967 DKIJQHISTGCZJR-MUUNZHRXSA-N 499.627 2.748 0 40 JFAB Cc1nc2ccccn2c1CN1CCO[C@]2(CO[C@H](C(=O)NCc3ccc(F)cc3F)C2)C1 2056226433 RJCMYHWWBASCCK-URXFXBBRSA-N 456.493 2.597 0 40 JFAB COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3ccc(F)cc3F)[nH]c2=O)cc1OC 2712612 TXEJFSHLWUQPNZ-UHFFFAOYSA-N 491.476 2.631 0 40 JFAB CCOC(=O)c1c(NC(=O)CN2C(=O)N[C@]3(CCOc4ccccc43)C2=O)sc(C)c1C 3263016 IHRHEWLYQBNVHY-QFIPXVFZSA-N 457.508 2.710 0 40 JFAB Nc1nc(CSc2nnc(-c3cccc(F)c3)n2-c2ccccc2)nc(N2CCOCC2)n1 3617057 VZLADPMJVNCXQS-UHFFFAOYSA-N 464.530 2.970 0 40 JFAB CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@@H]1C(=O)O 3831141 UWWDHYUMIORJTA-BULFRSBZSA-N 498.576 2.584 0 40 JFAB biogenic,in-vitro CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2c3c(nn2C(C)(C)C)C[S@@](=O)C3)cc1 6184118 VJCOSZRVZKZHGV-GDLZYMKVSA-N 452.602 2.683 0 40 JFAB CCN(CC)CCN(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C(=S)NCCCN1CCOCC1 6193293 MMOZIJMRHFPIAE-UHFFFAOYSA-N 487.714 2.886 0 40 JFAB Cn1c(=O)c2c(nc3n2CC(c2ccc(F)cc2)=NN3Cc2ccccc2Cl)n(C)c1=O 8704300 BPLKRLCUGXWJQO-UHFFFAOYSA-N 452.877 2.651 0 40 JFAB O=C(NCCc1c[nH]c2ccccc12)[C@H]1[C@@H]2C=C[C@@]3(CN(Cc4ccc5c(c4)OCO5)C(=O)[C@H]13)O2 8878539 UTEXEVRNNFJJAJ-YQNORIIPSA-N 471.513 2.538 0 40 JFAB COC(=O)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCCn4ccnc4)CC(=O)N32)cc1 8918539 FQTHQXWVNSSZPP-OZXSUGGESA-N 497.555 2.926 0 40 JFAB biogenic Cn1nnnc1SCC(=O)Nc1ccc(C(=O)NCCOc2ccc3ccccc3c2)cc1 8965831 JRRVGIOUFPUHHS-UHFFFAOYSA-N 462.535 2.903 0 40 JFAB O=C(CSc1nnc(-c2ccc3c(c2)OCO3)o1)N(C1CCCCC1)[C@H]1CCS(=O)(=O)C1 9119888 MLIXAKZOUISHPO-INIZCTEOSA-N 479.580 2.906 0 40 JFAB O=C(CCOc1cccc(Br)c1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 9254447 OHAHKIBWMLMMFB-UHFFFAOYSA-N 469.357 2.878 0 40 JFAB NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1OCc1cc2c(cc1Br)OCO2 9254882 FXANTBGHYFPKMD-UHFFFAOYSA-N 483.340 2.640 0 40 JFAB O=C(CCn1c(=O)c2sccc2n(CC(=O)NC2CCCCC2)c1=O)Nc1ccc(F)cc1 9410176 IQQCNSBQGZEGNT-UHFFFAOYSA-N 472.542 2.842 0 40 JFAB CCCn1c(CCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nc2cc(S(=O)(=O)N3CCCC3)ccc21 9415137 ITLWGPQSMJXTSB-UHFFFAOYSA-N 496.593 2.972 0 40 JFAB Nc1nc(CSc2ccc(S(=O)(=O)N3CCCC3)cn2)nc(Nc2ccc(F)cc2)n1 9415777 AAHQKYVGDRRMLX-UHFFFAOYSA-N 461.548 2.808 0 40 JFAB CN(C)S(=O)(=O)c1ccc(C(=O)N(c2ccc(Br)cc2)[C@H]2C=CS(=O)(=O)C2)cc1 9416259 ICEQIYAYVBFDFX-KRWDZBQOSA-N 499.408 2.657 0 40 JFAB Cn1c(=O)c2c(-c3ccc(Cl)cc3)n3c(c2n(C)c1=O)[C@H](c1cc(O)ccc1O)OCC3 9429063 QGQLTXGCUSWYHD-NRFANRHFSA-N 453.882 2.890 0 40 JFAB Cn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)[C@H](c1coc2ccccc2c1=O)OCC3 9429240 DRQJDICMVHZGEG-DEOSSOPVSA-N 455.470 2.932 0 40 JFAB CC(C)[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1)C(=O)O 9495785 GKYDRYDEPAXTPQ-HNNXBMFYSA-N 470.897 2.985 0 40 JFAB O=C(c1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1)N1CCN(c2cccc(Cl)c2)CC1 9529896 MGOYCSASQSNWRI-UXHICEINSA-N 491.038 2.983 0 40 JFAB O=C(CNc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1)N1CCc2ccccc21 9603261 XUDRJVUFEDBCDM-UHFFFAOYSA-N 484.622 2.699 0 40 JFAB C[C@@H](Sc1nnc(COc2ccccc2Cl)n1C1CC1)C(=O)N(C)[C@H]1CCS(=O)(=O)C1 9606850 KTPPTNJRDJLAHA-HIFRSBDPSA-N 485.031 2.972 0 40 JFAB COc1ccc(C(=O)N[C@@H](CO)c2nnc(SCC(=O)c3ccc(Cl)cc3)n2C)cc1 9615000 KPUVLFIHLOQAHO-KRWDZBQOSA-N 460.943 2.916 0 40 JFAB C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)N2Cc3ccccc3C[C@@H]2C(N)=O)c1 9640741 PARBEFWVHFXLHM-MZNJEOGPSA-N 475.570 2.879 0 40 JFAB O=C([C@@H]1CN(C(=O)Cn2c(C(F)(F)F)nc3ccccc32)c2ccccc2O1)N1CCOCC1 9714986 VPKCGZGXUBDQSG-IBGZPJMESA-N 474.439 2.708 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)NCc2ccccc2)c1 9748852 GQBFVJLQXZSJMY-NRFANRHFSA-N 457.596 2.669 0 40 JFAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CN2C(=O)N[C@](C)(c3ccccc3)C2=O)c1 9873988 RBLGRWOJPCLYPA-RUZDIDTESA-N 492.557 2.917 0 40 JFAB COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 10218626 INHGFMPMCVEKOY-JOCHJYFZSA-N 469.563 2.857 0 40 JFAB COc1cc(OC)c(N2C[C@@H](C(=O)N[C@@H](C)c3ccc(S(C)(=O)=O)cc3)CC2=O)cc1Cl 10967468 WWISXEVTQNEYDZ-ZFWWWQNUSA-N 480.970 2.991 0 40 JFAB NS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)OCc2ccc(C(=O)Nc3ccccc3)cc2)c1 11538929 JWOWPGJWGYIIEF-UHFFFAOYSA-N 495.557 2.780 0 40 JFAB O=C(CNc1ccccc1C(=O)NCC(F)(F)F)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 11700238 DZPOXRRDWGGBIH-UHFFFAOYSA-N 484.500 2.814 0 40 JFAB CCn1c(CCC(=O)O[C@H](C)C(=O)N2[C@@H](C)CCC[C@H]2C)nc2cc(S(=O)(=O)N(C)C)ccc21 12547315 QPKUNUUQUWGHEC-FGTMMUONSA-N 492.642 2.960 0 40 JFAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)CCC(=O)c2cccs2)c1 12601019 UIRLZWWIUSOPEV-UHFFFAOYSA-N 452.554 2.923 0 40 JFAB CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)CN1CCC(C(N)=O)CC1 12694885 CNYGFYOBOGZNRL-UHFFFAOYSA-N 475.567 2.745 0 40 JFAB COc1ccc(OC)c(C(=O)COC(=O)[C@H](CCSC)NC(=O)COc2ccccc2)c1 12875385 URMJHTZGALKRNO-IBGZPJMESA-N 461.536 2.747 0 40 JFAB Cc1cc(CSc2ncccc2C(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)no1 12916119 MHBBDTGUKLOHGB-NRFANRHFSA-N 480.546 2.795 0 40 JFAB COc1ccccc1C(=O)N[C@H](CCSC)C(=O)NC[C@@H](c1cccs1)N1CCOCC1 12975169 AKXIGCFZDRRXKC-MOPGFXCFSA-N 477.652 2.798 0 40 JFAB COc1cc(C(=O)N2CCN(CC(=O)NC3CC3)CC2)ccc1OCc1ccc(Cl)cc1 12994514 WXOBQUJVHLXYNH-UHFFFAOYSA-N 457.958 2.964 0 40 JFAB Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)Nc1ccc(Br)cc1F 13567068 BDMZGWKUGKFLLC-UHFFFAOYSA-N 487.347 2.935 0 40 JFAB Cc1occc1-c1nnc(SCC(=O)NN2C(=O)N[C@](C)(CCc3ccccc3)C2=O)o1 14115705 LLXKNXYGQYVMLQ-OAQYLSRUSA-N 455.496 2.705 0 40 JFAB C[C@@H](c1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)n1C)N1C(=O)COc2ccccc21 15019117 IINBGHSKBNYJIJ-ZDUSSCGKSA-N 467.507 2.761 0 40 JFAB CCOc1ccc(-n2nnc3c(N4CCN(C(=O)Cc5ccc(OC)cc5)CC4)ncnc32)cc1 15884075 WGGKCDUDNBVFQA-UHFFFAOYSA-N 473.537 2.509 0 40 JFAB O=C1CC2(CCN(C(=O)N[C@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)CC2)Oc2ccccc21 16689641 HNERDRMPJHQPJW-KRWDZBQOSA-N 477.517 2.773 0 40 JFAB Cc1sc(NC(=O)c2ccc(S(=O)(=O)N(C)C[C@@H]3CCCO3)cc2)c(C(N)=O)c1C 16689819 FSLTUDXEMIOZFM-HNNXBMFYSA-N 451.570 2.516 0 40 JFAB COC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)CN1CCN(Cc2ccccc2)CC1 20057826 PCYLFDNHKJCFTM-UHFFFAOYSA-N 466.538 2.728 0 40 JFAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(N4CCOCC4)cc3)cc2)n1 20483425 QJUAROSXFJMEFA-UHFFFAOYSA-N 467.551 2.983 0 40 JFAB Cc1ccccc1N(CC(=O)NCCCN1CCN(C)CC1)S(=O)(=O)c1ccc(Cl)cc1 22934830 HFFIRDYDJDZUDC-UHFFFAOYSA-N 479.046 2.597 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCN(C(=O)c3ccco3)CC2)c1 27159134 LRFMAUIRJYNDEB-UHFFFAOYSA-N 453.948 2.562 0 40 JFAB COc1ccc(C(=O)N[C@H](CO)c2nnc(SCC(=O)Nc3ccc(C)cc3C)n2C)cc1 33560143 SRJOPHJPKUBNLS-LJQANCHMSA-N 469.567 2.635 0 40 JFAB Cc1cccc(N2CCN(CC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)c1C 36646466 YKKIBURJPOXIFS-UHFFFAOYSA-N 456.612 2.849 0 40 JFAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)OCc3nn4c(=O)cc(C)nc4s3)c2)cc1 40033464 MHGMWSHGDIKJSM-UHFFFAOYSA-N 486.531 2.626 0 40 JFAB Cc1cccc(-c2nn3c(=O)cc(CN4CCN(S(=O)(=O)Cc5ccccc5)CC4)nc3s2)c1 41077544 FUMCNADPLIJJTP-UHFFFAOYSA-N 495.630 2.774 0 40 JFAB COC(=O)C1=C(CN2CCN(c3cccc(C)c3C)CC2)NC(=O)N[C@H]1c1cccc(OC)c1 57414607 ZUEGDVMSHHCPMP-DEOSSOPVSA-N 464.566 2.915 0 40 JFAB O=C(NNc1nc2c(S(=O)(=O)c3ccccc3)nnn2c2ccccc12)c1ccc2c(c1)OCO2 72332181 XODJSIZJYQUPCD-UHFFFAOYSA-N 488.485 2.596 0 40 JFAB C[C@H]1CN(Cc2ccccc2CNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)C[C@H](C)O1 84706370 ZCBGBFVWZBPKDS-VNTSLDCZSA-N 460.644 2.638 0 40 JFAB Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(c3ccc(F)cc3)CC1)n2Cc1ccccc1Cl 96306550 JLCVNRLGLDFXQC-UHFFFAOYSA-N 482.947 2.586 0 40 JFAB CC(C)C[C@H](C(=O)O)N1C(=O)[C@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5cccnc5)[C@H]34)[C@@H]2C1=O 100922336 BDHMULYMCDXLER-LDFUESSSSA-N 499.614 2.804 0 40 JFAB CC(C)(C)OC(=O)[C@H]1[C@@H](c2ccccc2)[C@@H](C(=O)OC(C)(C)C)[C@@](C)(O)C[C@@]12NNC(=S)N2 105106661 JLEORZPEHVPALO-FHQRFLIISA-N 477.627 2.519 0 40 JFAB C[C@H]1[C@H](C)CCC[C@H]1NC(=O)NC(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3 105545864 GPLVTQLRLMAGPF-JTDSTZFVSA-N 468.554 2.930 0 40 JFAB CC(=O)Nc1ccc(N2C[C@]34C=C[C@@H](O3)[C@@H](C(=O)NCc3ccccc3Cl)[C@@H]4C2=O)cc1 108234163 KWNJKYNMIFLICX-CTVDGRRTSA-N 451.910 2.901 0 40 JFAB CCc1cccc(CC)c1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2cc(OC)cc(OC)c2)C1 138772583 WHYGCKGJGSQYHD-LJQANCHMSA-N 497.548 2.504 0 40 JFAB CC[C@@H](C)[C@@H](NC(=O)CNC(=O)Cc1c(C)c2c(cc(C)c3c(C)coc32)oc1=O)C(=O)O 208175138 ZTUUBFYOBDOHPM-WSVYEEACSA-N 456.495 2.739 0 40 JFAB Cc1n[nH]c(SCCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc4ccccc4c3)C2)n1 222552754 AGJSCZKDAMNMBP-GOSISDBHSA-N 459.597 2.576 0 40 JFAB CCCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 223680476 XJTWJHCXWPULFR-NRFANRHFSA-N 485.606 2.863 0 40 JFAB CS(=O)(=O)N(CC(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)c1ccc2c(c1)OCO2 223867529 YLMGNAQODASFTP-UHFFFAOYSA-N 466.928 2.992 0 40 JFAB CC[C@H](NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1OC)c1ccc(OC)c(C)c1 223987814 YCNGSFPRRRJYLB-FQEVSTJZSA-N 462.568 2.914 0 40 JFAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 225179834 RSMBJUVSLNIYMP-SFHVURJKSA-N 493.601 2.934 0 40 JFAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)NC[C@@H]1COc2ccccc2O1 225249708 AOWPCRSNRKADKX-LJQANCHMSA-N 456.495 2.977 0 40 JFAB CC[C@H](C(=O)NC[C@@H]1COc2ccccc2O1)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 225275953 PGKGBEWVJSZWTM-NVXWUHKLSA-N 468.959 2.849 0 40 JFAB COc1ccc(CN2CC3(C2)C(=O)N(Cc2ccccc2F)C(=O)[C@@H]2C[C@@H](O)CN23)c2ccccc12 225389719 PWQKDNOAKFONQA-YKSBVNFPSA-N 489.547 2.546 0 40 JFAB biogenic,in-vitro CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 225391030 KVKQBUPISKNFCC-RTBURBONSA-N 475.611 2.793 0 40 JFAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1F)S(C)(=O)=O 225682629 ZIRBGGIWVOXHBT-QGZVFWFLSA-N 481.565 2.920 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCC[C@H]2Cc2ccccc2)cc1[C@]1(C)NC(=O)NC1=O 245224770 DGEKDAQGMTXBDC-SBUREZEXSA-N 457.552 2.536 0 40 JFAB O=C(COc1ccccc1)N1CCC([C@H]2CCCCN2C(=O)CN2C(=O)NC3(CCCC3)C2=O)CC1 257330025 XMLVFGBIBLWLLN-JOCHJYFZSA-N 496.608 2.550 0 40 JFAB COc1ccc(OC)c(N([C@H](C)C(=O)N[C@H](C)c2ccc3c(c2)OCCO3)S(C)(=O)=O)c1 260834664 NRFMKHOPCZWRSV-HUUCEWRRSA-N 464.540 2.507 0 40 JFAB CC[C@@H](C(=O)NC[C@H]1COc2ccccc2O1)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 260890315 BVSYVZBRJKVJAB-HOTGVXAUSA-N 468.959 2.849 0 40 JFAB CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cccs4)c(=O)n32)cc1OCC 408933094 HKCNZIDHZMHHNK-NURJGKTBSA-N 470.572 2.877 0 40 JFAB Cc1noc(CCNC(=O)C[C@H](c2cc3c(cc2O)OCO3)c2coc3ccccc3c2=O)n1 524730488 KYWWEPQAPSVBAQ-OAHLLOKOSA-N 463.446 2.800 0 40 JFAB biogenic CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3ccnc(NC(C)=O)c3)CCO2)C1=O 643556929 PCOZXOMQRKFITL-HHHXNRCGSA-N 494.592 2.905 0 40 JFAB O=C1CN(Cc2ccccc2)Cc2cc(CCC(=O)N3CC(O)C3)ccc2OCCCCCN1 643576377 ZSWOXPYOPROMSO-UHFFFAOYSA-N 465.594 2.503 0 40 JFAB OC[C@H](O)CN1CCOC[C@H](Cc2ccnc(Nc3ncc(-c4ccc(F)cc4)s3)c2)C1 2037849918 LVMXATCEFNJVJN-YLJYHZDGSA-N 458.559 2.932 0 40 JFAB CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@]4(C(=O)Nc5ccc(CC)cc54)[C@@H]3C2=O)cc1 2128673 UYTQJFCWQDZMCT-RJESQKRESA-N 473.529 2.857 0 40 JFAB biogenic COc1cccc(NC(=O)Cn2c(=O)n(CCCC(=O)NCc3ccco3)c(=O)c3ccccc32)c1 4110433 VKHVCDMOXQOSBF-UHFFFAOYSA-N 490.516 2.500 0 40 JFAB C[C@@H]1O[C@H]2CO[C@@H](C)O[C@H]2[C@H](C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)O1 5479599 VYFXIITZEXVDOU-LWMGFCBLSA-N 464.555 2.643 0 40 JFAB COc1ccc(NC(=O)N2C[C@@H]3C[C@H](C2)c2c(NC(=O)c4cncnc4)ccc(=O)n2C3)cc1 8300389 BNWMXIDPSXNYIS-JKSUJKDBSA-N 460.494 2.550 0 40 JFAB biogenic,in-vitro Cc1cn2c3c(=O)n(CCN4CCCCC4)c(=O)n(C)c3nc2n1-c1ccc(Br)cc1 8708329 XZWQJZFLZZEOLE-UHFFFAOYSA-N 485.386 2.695 0 40 JFAB COc1cc2c(c(OC)c1OC)-c1ccc(N(C)CC(OC)OC)c(=O)cc1[C@@H](NC(C)=O)CC2 9033897 ADNUCILXLLUQAP-IBGZPJMESA-N 486.565 2.918 0 40 JFAB biogenic COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2CCO[C@H]3c2cc(OC)c(O)c(OC)c2)cc1 9042795 GXXATXLEKNJOMT-DEOSSOPVSA-N 493.516 2.557 0 40 JFAB COCCN(CCOC)C(=O)COC(=O)c1ccc(-c2nnc(-c3ccc(C)cc3)o2)cc1 9385056 LFRSWKWLFOMSRI-UHFFFAOYSA-N 453.495 2.990 0 40 JFAB COc1ccc([C@H](CNC(=O)CN(C)S(=O)(=O)c2cccs2)N2CCCCC2)cc1 9465062 CFUHERSBLRDRSR-IBGZPJMESA-N 451.614 2.721 0 40 JFAB Cc1sc2nc(SCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)n(C(C)C)c(=O)c2c1C 9507273 DDMZDQZMQYSGMF-UHFFFAOYSA-N 494.664 2.754 0 40 JFAB CCc1ccc(N2C[C@@H](C(=O)NCc3ccc(CS(=O)(=O)NC(C)C)cc3)CC2=O)cc1 9536206 XWQJOVLTTQAIHK-NRFANRHFSA-N 457.596 2.746 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)cc1 9632579 ZPGCPHHAPCNVHY-UHFFFAOYSA-N 450.513 2.773 0 40 JFAB CN(CCS(=O)(=O)N1CC=C(c2ccc(F)cc2)CC1)S(=O)(=O)c1ccc(F)cc1 9883231 PUXIVNMCCVOEIN-UHFFFAOYSA-N 456.536 2.704 0 40 JFAB CCOC(=O)c1cccc(NC(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)CC)c1C 10443845 FBIOCFCQSBDMES-UHFFFAOYSA-N 462.524 2.738 0 40 JFAB COc1ccc(CCN2CNc3c(c(=O)[nH]c(=O)n3-c3cccc(Cl)c3C)C2)cc1OC 12372485 LRWCFVSYBXUXIW-UHFFFAOYSA-N 456.930 2.933 0 40 JFAB Cn1c(CNC(=O)c2cccc(S(=O)(=O)NCc3ccc4c(c3)OCO4)c2)nc2ccccc21 12580706 WYQUQRPMAJGAMR-UHFFFAOYSA-N 478.530 2.711 0 40 JFAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc2c(c1)OCO2)C(=O)Cn1nnc(-c2ccc(F)cc2)n1 12701203 KGCNUERNYYWTLQ-MRXNPFEDSA-N 494.527 2.684 0 40 JFAB Cn1c(=O)c2c(SCC(=O)Nc3ccc4c(c3)CCC4)nc(C(C)(C)C)nc2n(C)c1=O 12852197 QAFSZJLFZRFFHC-UHFFFAOYSA-N 453.568 2.544 0 40 JFAB COc1ccccc1N(CC(=O)NC1CCCC1)C(=O)[C@]1(C)CC(=O)N=C2C=CC(C)=CN21 13083005 ROYFQFWLSKPUGJ-VWLOTQADSA-N 450.539 2.950 0 40 JFAB COc1cccc(NC(=O)N2CCC(NC(=O)[C@H](Cc3cccc(C)c3)NC(C)=O)CC2)c1 13084996 JINBGGYTZPGZOU-QHCPKHFHSA-N 452.555 2.864 0 40 JFAB CC[C@@H](C)[C@H](NC(=O)c1cn(CC)c2cc3c(cc2c1=O)OCO3)C(=O)NCc1ccncc1 13609349 MVSRJGXFDWEDOO-QRQCRPRQSA-N 464.522 2.606 0 40 JFAB COc1ccc(S(=O)(=O)NCCCN2CCC(C)CC2)cc1C(=O)N1CCC(C)CC1 13670578 FZTSCIOXNVUCQH-UHFFFAOYSA-N 451.633 2.968 0 40 JFAB O=C(OCc1cc(=O)n2ccsc2n1)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccccc1F 16825945 JIZVWOUUYOHCDT-IBGZPJMESA-N 499.545 2.754 0 40 JFAB CCn1cc(C(=O)N2CCN(CC(=O)N(C)c3ccccc3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 16839156 YVBRCSPEWOYDRM-UHFFFAOYSA-N 498.587 2.580 0 40 JFAB CN(C(=O)COC(=O)CN1C(=O)c2ccccc2C1=O)[C@@]1(c2ccccc2Cl)CCCCC1=O 21577656 SINLQVFEPWJDNJ-RUZDIDTESA-N 482.920 2.976 0 40 JFAB Cc1nn(Cc2ccccc2)c(C)c1C(=O)OCC(=O)N1CCN(C(=O)c2cccs2)CC1 22054755 UGWZIMLXYNHNMX-UHFFFAOYSA-N 466.563 2.751 0 40 JFAB O=S1(=O)CC[C@H](Cc2nn(CN3CCN(Cc4ccc(Cl)cc4)CC3)c(=S)o2)C1 22934815 XPSYOGOZGLVOQU-MRXNPFEDSA-N 457.021 2.611 0 40 JFAB C[C@H](NC(=O)C1CCN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)CC1)c1ccc(Cl)c(Cl)c1 23055046 FPJIXBJPQROACJ-LBPRGKRZSA-N 487.409 2.709 0 40 JFAB NC(=O)N[C@@H](CC(=O)N1CCN(Cc2ccc3c(c2)OCCO3)CC1)c1ccc(Cl)cc1 23786958 QFILWUOWAUZNOE-IBGZPJMESA-N 458.946 2.555 0 40 JFAB COc1cc(OC)cc([C@H](NC(=O)CCn2cnc3sccc3c2=O)c2nccn2C)c1 24024775 VKNLIEWFBFDWQD-IBGZPJMESA-N 453.524 2.505 0 40 JFAB COc1ccc(OC)c(NC(=O)Cn2c(=O)nc(-c3ccco3)c3nc(N4CCOCC4)sc32)c1 32615645 IKKVXMXZVMYFIN-UHFFFAOYSA-N 497.533 2.606 0 40 JFAB O=C1C(=O)N(Cc2ccccc2)C(=O)N1CC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 32719057 WPPQRINJQKIEES-LJQANCHMSA-N 463.490 2.502 0 40 JFAB CC[C@@H](C)NC(=O)CCn1c(=O)c2ccccc2n2c(SCC(=O)NCc3cccs3)nnc12 33169994 YLZLFAHPXJQBMH-OAHLLOKOSA-N 498.634 2.819 0 40 JFAB Cc1ccc(-c2nn(CN(C)CC(=O)N[C@@H]3CCS(=O)(=O)C3)c(=S)n2-c2ccc(C)cc2)cc1 40149148 COTZGVFDOUTQII-HXUWFJFHSA-N 499.662 2.880 0 40 JFAB COC(=O)c1cn([C@@H]2CCCC[C@@H]2NC(=O)[C@@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2)nn1 40152516 KIFKOUBTXQLGJA-RPVQJOFSSA-N 479.459 2.737 0 40 JFAB CNS(=O)(=O)c1ccc2c(c1)CCN2C(=O)Cc1ccc(NS(=O)(=O)c2cccs2)cc1 62587386 CZFDWLBCVNNIPT-UHFFFAOYSA-N 491.616 2.589 0 40 JFAB CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)[C@@H](C)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2 104003894 PSMKLWAWNWTCCN-IKGGRYGDSA-N 478.549 2.961 0 40 JFAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3[C@@H]3C=CC=NN32)cc1OC 138039180 KQHPQMMPALRFHS-ZXNZYJFHSA-N 465.893 2.954 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 223615318 ZSMSSSPUDCNYMN-IBGZPJMESA-N 459.612 2.877 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O 223700373 KQLGGAVYGIJSSZ-KRWDZBQOSA-N 496.029 2.976 0 40 JFAB COc1ccc(OC)c(N(CCCC(=O)NCc2ccc(OC)c(OC)c2)S(C)(=O)=O)c1 224719130 SPLNBDYMCJDCPA-UHFFFAOYSA-N 466.556 2.584 0 40 JFAB COc1ccc(C(=O)N2CCN(C)CC2)cc1CN(C)S(=O)(=O)c1ccc(Cl)cc1 224794479 LGZMRYCXZVWMRK-UHFFFAOYSA-N 451.976 2.557 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 224807026 YKIURDWGLGLQQM-MRXNPFEDSA-N 491.997 2.818 0 40 JFAB CC(C)C(=O)Nc1nnc(S(=O)(=O)Nc2ccccc2C(=O)N2CCCCCC2)s1 224931099 JYUGLYKEPXUAPK-UHFFFAOYSA-N 451.574 2.950 0 40 JFAB COc1ccc(S(=O)(=O)N(C)CC(=O)NCCSCc2ccccc2F)cc1OC 225854745 QYWBZEMXYJPTLM-UHFFFAOYSA-N 456.561 2.513 0 40 JFAB O=C(C[C@H]1CN(C(=O)COc2ccc(F)cc2)CC[C@@H]1Oc1ccccc1)N1CCOCC1 257216308 CTXRMXAQVPPNKJ-CVDCTZTESA-N 456.514 2.750 0 40 JFAB C[C@@]1(C2CCN(C(=O)c3cccc(OCC(=O)O)c3)CC2)CN(c2ccccc2)C(=O)CO1 257219501 DHACGVBRTMCOKS-VWLOTQADSA-N 452.507 2.824 0 40 JFAB CCc1ccc(N([C@H](C)C(=O)NCc2cccc(CN3CCOCC3)c2)S(C)(=O)=O)cc1 260899683 PJZMLPVOVRCHNR-LJQANCHMSA-N 459.612 2.552 0 40 JFAB CC[C@@H](C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1ccccc1F)S(C)(=O)=O 260935055 OKZYPVVXGZNBIR-KDOFPFPSSA-N 456.561 2.651 0 40 JFAB C[C@H]1C[C@@H]2[C@@H]([C@H](O)C[C@H]3C[C@H](O)CC[C@@]32C)[C@H]2CC[C@H]([C@H](C)CCC(=O)NCC(=O)O)[C@@]12O 263583595 MKEODMAEUIPQRJ-HZMMMPJBSA-N 465.631 2.565 0 40 JFAB Cc1cccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(Cl)c(Cl)c3)C2)c1 408655831 MLYFASHXUYEBGY-AWEZNQCLSA-N 464.305 2.977 0 40 JFAB C[C@H]1Oc2ccc(C(=O)C3CCN(C(=O)NC4CCN(C(=O)c5ccoc5)CC4)CC3)cc2NC1=O 589754253 FLKGVWNPGITFKE-MRXNPFEDSA-N 494.548 2.908 0 40 JFAB CN(CC(=O)OCC(=O)Nc1ccccc1OC(F)F)S(=O)(=O)c1ccc(Cl)cc1 3281712 UVPCFXPGIVIKTO-UHFFFAOYSA-N 462.858 2.744 0 40 JFAB CCOCCCN(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NCCC(C)C)c1ccc(C)cc1 6600109 ZZWQAURMGLPGPJ-HXUWFJFHSA-N 489.642 2.905 0 40 JFAB CCc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NCCOC)c1ccc(F)cc1 6860676 HXXFWRCRPJDBQT-HXUWFJFHSA-N 499.568 2.676 0 40 JFAB COc1cc(OC)cc(C(=O)N/N=C/c2cc(Br)c(OCC(=O)O)c(OC)c2)c1 8811136 DLPVYBMVONKMRM-ZVBGSRNCSA-N 467.272 2.702 0 40 JFAB CS(=O)(=O)N1CCc2cc(C(=O)CSc3nnc(-c4cccnc4)n3C3CC3)ccc21 9217595 IFFQOXXJMPAQAI-UHFFFAOYSA-N 455.565 2.972 0 40 JFAB CN1CCN(c2ccccc2NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)CC1 9224320 YUJRCRBKHYXZJS-OAQYLSRUSA-N 463.003 2.884 0 40 JFAB O=C(O)CN1C(=O)S/C(=C/c2cc(Br)c(O)c(I)c2)C1=O 9323562 ZGXPTBGSRMFJLD-FPYGCLRLSA-N 484.065 2.880 0 40 JFAB Cn1c(C[C@H]2CCS(=O)(=O)C2)nnc1SCC(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2 9548580 MUMZJEWGKXOHTH-OAHLLOKOSA-N 492.623 2.955 0 40 JFAB Cc1c(C(=O)OCc2cc(=O)n3cc(Br)ccc3n2)sc2nc3n(c(=O)c12)CCC3 9633802 WGIQXBGOLDXUJC-UHFFFAOYSA-N 487.335 2.840 0 40 JFAB Cc1cccc(CN2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3cccc(Cl)c3)CC2)c1 9714392 SJGCOYFETAOTMR-UHFFFAOYSA-N 478.984 2.756 0 40 JFAB COc1cccc(NC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2ccc(F)c(C)c2)c1 9748538 CFHODXGGTVHKPY-SFHVURJKSA-N 477.558 2.831 0 40 JFAB NS(=O)(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)cc1 10128729 FTABHRZICLXEPX-FQEVSTJZSA-N 493.994 2.516 0 40 JFAB COc1cc(C(=O)Nc2cc3c(cc2Br)OCCO3)cc(Cl)c1OCC(N)=O 10817888 RZVHNAZMKMIQCK-UHFFFAOYSA-N 471.691 2.999 0 40 JFAB O=C([C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)N1CCN(c2ccccc2Cl)CC1 12527000 NUNNMSFQIZTWSW-KRWDZBQOSA-N 472.998 2.850 0 40 JFAB COc1ccccc1N(CC(=O)NC1CCCCC1)C(=O)Cn1nnc(-c2ccc(C)o2)n1 12705057 FYFYFDUSFZOLLD-UHFFFAOYSA-N 452.515 2.732 0 40 JFAB CSCc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1 12921111 GCPNAQFOKLWPJX-UHFFFAOYSA-N 462.593 2.858 0 40 JFAB CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCC1 13064440 AZJHSFUKERYONS-HXUWFJFHSA-N 496.568 2.745 0 40 JFAB CCCOc1ccc(N2C(=O)C[C@H](N3CCC4(CC3)C(=O)NCN4c3ccccc3)C2=O)cc1 15321414 TVWNYVJJQLXVPO-QFIPXVFZSA-N 462.550 2.536 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)N[C@H](c3ccccc3F)c3nccn3C)c2)C[C@@H](C)O1 18236737 BMVIJWGKSHZETB-HYFFOGBASA-N 486.569 2.877 0 40 JFAB Cc1ccc(C)c(N(CC(=O)NCc2ccc(-n3ccnc3C)cc2)S(=O)(=O)N(C)C)c1 20045793 HQRBIWCGVWWFEN-UHFFFAOYSA-N 455.584 2.727 0 40 JFAB COc1ccc(Cn2nnnc2[C@@H](c2cc3c(C)ccc(C)c3[nH]c2=O)N2CCOCC2)cc1 20079644 AYKIQUQYPKJJLL-HSZRJFAPSA-N 460.538 2.610 0 40 JFAB CS(=O)(=O)N(Cc1ccccc1F)c1ccc(OCC(=O)Nc2ccc(C(N)=O)cc2)cc1 22233648 OKQYIKAZPKVOPY-UHFFFAOYSA-N 471.510 2.908 0 40 JFAB COC(=O)c1ccc(Oc2coc3c4c(ccc3c2=O)OCN(CCN2CCOCC2)C4)cc1 22935437 UMZHKSFDBDQZDE-UHFFFAOYSA-N 466.490 2.856 0 40 JFAB O=C(c1ccc(N2CCCS2(=O)=O)cc1)N1CCN(Cc2nc3ccccc3s2)CC1 23936182 NSALGMONSBYFGN-UHFFFAOYSA-N 456.593 2.794 0 40 JFAB Cc1cnc2c(S(=O)(=O)N3CCN([C@H](C)C(=O)N4C[C@@H](C)C[C@H](C)C4)CC3)cccc2c1 29834244 UNCGEHQZRWDZJW-SLFFLAALSA-N 458.628 2.743 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCC[C@H]1C(=O)N(C)CC(=O)Nc1cccc2ccccc12 32768362 DITPDQAPNRRZSQ-FQEVSTJZSA-N 470.551 2.695 0 40 JFAB C[C@@H]1CCCC[C@H]1n1c(SCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)nnc1-c1cccnc1 32910914 OJVIPSHJPBMIRS-KBAYOESNSA-N 463.629 2.829 0 40 JFAB COc1cccc(N2CCN([C@@H](C(=O)O)c3c[nH]c4cc(NC(=O)CCC(=O)O)ccc34)CC2)c1 36358611 HAZGNOOXPUQSGH-XMMPIXPASA-N 480.521 2.928 0 40 JFAB Cc1nc(-c2ccc(OC(F)(F)F)cc2)sc1C(=O)N[C@H](CCCNC(N)=O)C(=O)O 36569456 KINGFEMOZZAAML-GFCCVEGCSA-N 460.434 2.649 0 40 JFAB C[C@@H](NS(=O)(=O)c1ccccc1C(F)(F)F)C(=O)NCc1ccc(Cn2ccnc2)cc1 40049212 IJPKWSGRNAVSKG-OAHLLOKOSA-N 466.485 2.933 0 40 JFAB COCCn1nnnc1CN(Cc1ccc2c(c1)OCO2)Cc1cc2c(C)ccc(C)c2[nH]c1=O 57615839 UZRXOQKIIHUQAD-UHFFFAOYSA-N 476.537 2.709 0 40 JFAB CC(=O)c1ccc(N2CCN([C@H](C)C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)cc1 62647233 XPTRPTCWHGTCHH-LJQANCHMSA-N 484.622 2.823 0 40 JFAB COc1ccc(NC(=O)COC(=O)COc2ccc(I)cc2)cc1OC 72331007 HOTHDCKNQWBREO-UHFFFAOYSA-N 471.247 2.869 0 40 JFAB C[C@H](NC(=O)N[C@@H](C)c1cccc(NS(C)(=O)=O)c1)c1cccc(NS(C)(=O)=O)c1 89905257 USWBNZLPXYZDOO-KBPBESRZSA-N 454.574 2.551 0 40 JFAB COc1ccccc1NC(=O)/C=c1/s/c(=C\c2ccccc2OCc2ccccn2)c(=O)n1C 96942823 QORIUAFUONFFHN-DDDAEUOASA-N 473.554 2.677 0 40 JFAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 222648648 DPKMYZQAIUZHLC-HXUWFJFHSA-N 489.569 2.692 0 40 JFAB COc1cccc(OCCNC(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)c1 223987830 LCLHWKSIUWPYFO-UHFFFAOYSA-N 498.557 2.857 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O 224376558 KNXLVMZXMFTJSZ-JOCHJYFZSA-N 491.585 2.738 0 40 JFAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 224548892 OIKDOIDLXPPNTP-NRFANRHFSA-N 485.606 2.801 0 40 JFAB CCC(=O)Nc1nnc(S(=O)(=O)N(C)Cc2nc(-c3cccc(Br)c3)no2)s1 224668148 HZJSLJFMTKZXLJ-UHFFFAOYSA-N 487.361 2.520 0 40 JFAB CCn1c(=O)sc2cc(NC(=O)CN(c3cc(OC)ccc3OC)S(C)(=O)=O)ccc21 225083690 ZIEPFKZCWNFYQZ-UHFFFAOYSA-N 465.553 2.505 0 40 JFAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 225710075 PBIHBYSCQCCBPG-OAQYLSRUSA-N 463.575 2.924 0 40 JFAB Cc1cc(=O)[nH]c(-c2cccc(NC(=O)COc3ccc(S(=O)(=O)NC(C)C)cc3C)c2)n1 226054542 JIGNHZLBNZKACG-UHFFFAOYSA-N 470.551 2.758 0 40 JFAB C[C@]12CCC(=O)N1[C@@H](C(=O)OCC(=O)/N=c1/sccn1Cc1ccccc1Cl)CS2 229844351 VOVRVDLIVWZDBU-AWZMUKDTSA-N 465.984 2.676 0 40 JFAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2[C@@H]2NC(=O)[C@H]([C@@H]3SC(=O)NC3=O)S2)cc1 245228687 CLOVYWLAWYKJIL-NTLWEQJWSA-N 468.560 2.713 0 40 JFAB CC(=O)N[C@H]1C[C@@H](C(=O)N(C)C)N(CC2(O)CCN(c3ccccc3F)CC2)[C@H]1c1ccccc1 257258448 KTXBHQIKKRNQNN-HVCNVCAESA-N 482.600 2.566 0 40 JFAB CC(=O)N1[C@@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C 257314160 UVORYSJFHMBUFK-OXHHEXCZSA-N 482.669 2.866 0 40 JFAB CCCOc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)NCCN3CCOCC3)CC2=O)cc1 408576327 GLLPLFCIBQYCEM-FQEVSTJZSA-N 494.592 2.529 0 40 JFAB Cc1c(Br)ccc(NC(=O)CSc2nnc(CN3CCOCC3)n2C)c1C 409202801 SIUWBRUSORULIB-UHFFFAOYSA-N 454.394 2.757 0 40 JFAB COCCCn1c(C)cc(=O)c([C@@H](CC(=O)OC)c2coc3ccc(OC)cc3c2=O)c1O 1547208492 KCGNSPQOYXLJGS-INIZCTEOSA-N 457.479 2.709 0 40 JFAB Cn1c(=O)c2c(nc(Oc3ccc4c(c3)OCO4)n2Cc2ccc(Br)cc2)n(C)c1=O 641047 YYFNAUMKSAMZPX-UHFFFAOYSA-N 485.294 2.766 0 40 JFAB biogenic Cc1ccc(S(=O)(=O)NCCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1C 2651225 DYIBPKBRMUZDFB-UHFFFAOYSA-N 479.624 2.785 0 40 JFAB COc1ccc(C(=O)NCCc2nnc(S[C@@H](C)c3nc4ccccc4c(=O)[nH]3)n2C)cc1 8784192 SGFNFPZMWHSOLD-AWEZNQCLSA-N 464.551 2.886 0 40 JFAB CCOc1ccc(N2C[C@@H](O)Cn3c2nc2c3c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2C)cc1 9210316 SQOWULRKGGCFIO-GOSISDBHSA-N 481.940 2.510 0 40 JFAB Cc1cc(-n2c(C)cc(C(=O)CN3C(=O)N[C@](C)(c4ccc5c(c4)OCCO5)C3=O)c2C)no1 9217230 IBAJSKQQVHMSSK-XMMPIXPASA-N 464.478 2.812 0 40 JFAB CCOC(=O)C1=C(COC(=O)[C@@H]2CC(=O)N(C3CCCC3)C2)NC(=O)N[C@H]1c1ccc(Cl)cc1 9218989 WCAWSVZHTAOFMJ-VFNWGFHPSA-N 489.956 2.845 0 40 JFAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@H]1SC(C)(C)[C@@H]2C(=O)O 9230633 UIOFUWFRIANQPC-KEYYUXOJSA-N 453.879 2.688 0 40 JFAB biogenic CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)Cn2c(NCCO)nc3ccccc32)c1 9492130 YWODINIDYXSMHL-UHFFFAOYSA-N 479.562 2.904 0 40 JFAB C[C@@H]1CCC[C@@H](NC(=O)COC(=O)CNS(=O)(=O)c2c(Cl)cccc2Cl)[C@@H]1C 9630838 ZDULLTYQMYILJO-LALPHHSUSA-N 451.372 2.756 0 40 JFAB COc1ccc(NS(=O)(=O)c2cccc(NC(=O)c3cccc(-c4nn[nH]n4)c3)c2)cc1 9721384 NLRCUEVBSXWARB-UHFFFAOYSA-N 450.480 2.928 0 40 JFAB COCCN(Cc1nnc(-c2cccs2)o1)C(=O)c1cc(S(=O)(=O)N(C)C)ccc1C 9766859 ADKLKJBNASNSOS-UHFFFAOYSA-N 464.569 2.646 0 40 JFAB CCOc1ccc(-n2nnc3c(N4CCN(C(=O)c5cc(OC)cc(OC)c5)CC4)ncnc32)cc1 9851340 CHURZNBGBVJFOQ-UHFFFAOYSA-N 489.536 2.589 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NCC(=O)N1CCN(C(=O)c2cccs2)CC1 9861458 DSKYWBASTIWSLZ-UHFFFAOYSA-N 490.651 2.628 0 40 JFAB CCCC[C@@H](CC)CNc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@H](O)COc1ccc(OC)cc1 10385869 SRDYTAZYNVVJKU-MSOLQXFVSA-N 487.601 2.511 0 40 JFAB COc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3)[C@H](C)C(=O)NC(C)(C)C)n2)cc1OC 12476439 ICZOGBQFWFYODX-QGZVFWFLSA-N 480.569 2.689 0 40 JFAB O=C(NCCCN1CCCC1=O)c1cccc(NS(=O)(=O)c2ccc(Br)cc2)c1 12521030 WSSKFYUQZCJNJX-UHFFFAOYSA-N 480.384 2.992 0 40 JFAB COc1ccccc1OCCNC(=O)CSc1nnc(N2CCOCC2)n1-c1cccc(F)c1 12536589 KHONUXRDVCAYHI-UHFFFAOYSA-N 487.557 2.539 0 40 JFAB CCN(CC)S(=O)(=O)c1cccc(C(=O)NCC(=O)Nc2ccc(OC)c(Cl)c2)c1 12765868 OTMUCXZHXASREB-UHFFFAOYSA-N 453.948 2.748 0 40 JFAB CCCCn1c(=O)n(C[C@H](O)COc2ccc(C(C)(C)C)cc2)c(=O)c2c1ncn2CCOC 12805176 VEOPVCXVUYJZGT-IBGZPJMESA-N 472.586 2.544 0 40 JFAB C[C@@H]1CCCC[C@H]1N1C(=O)C(=O)N(CC(=O)Nc2ccccc2C(=O)NCCc2ccccc2)C1=O 12809453 MVYKKNWKDABRHS-XMSQKQJNSA-N 490.560 2.967 0 40 JFAB COc1ccc(OC)c(C(=O)COC(=O)[C@@H](CCSC)NC(=O)COc2ccccc2)c1 12875375 URMJHTZGALKRNO-LJQANCHMSA-N 461.536 2.747 0 40 JFAB Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)CCN1C(=O)COc2ccccc21 12995593 IBFQILKSWFQPRC-UHFFFAOYSA-N 460.328 2.970 0 40 JFAB O=C(c1ccc(N2C(=O)CCC2=O)cc1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 13004465 ZZRMNEGYDRCBDQ-UHFFFAOYSA-N 477.542 2.640 0 40 JFAB COCCNC(=O)CN(C(=O)CCC(=O)Nc1nccs1)c1cccc(C(F)(F)F)c1 13501896 BSPFPGHNKFRMRZ-UHFFFAOYSA-N 458.462 2.676 0 40 JFAB COCCn1c(SCC(=O)NCCc2ccc(OC)c(OC)c2)nc2c([nH]c3ccccc32)c1=O 13544098 XEGGCJNSHSOTCH-UHFFFAOYSA-N 496.589 2.992 0 40 JFAB O=C(NC[C@@H]1CCCO1)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 15639341 AJFYMJQTGHNKAF-HKUYNNGSSA-N 489.569 2.774 0 40 JFAB CCCS(=O)(=O)N1CCCc2ccc(NS(=O)(=O)c3ccc(OC)c(OC)c3)cc21 15781361 PKYJJSGJLWTQAI-UHFFFAOYSA-N 454.570 2.997 0 40 JFAB O=C1[C@@H]2[C@H](Cc3ccccc3)N[C@@]3(C(=O)Nc4ccccc43)[C@H]2C(=O)N1Cc1ccc2c(c1)OCO2 15959000 UFSLYHYYCIPNGW-SLGSNKHJSA-N 481.508 2.579 0 40 JFAB biogenic COC(=O)c1c(COC(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)nc2ccccc2c1C 16165990 PFXBQMSRDFBFOL-UHFFFAOYSA-N 471.535 2.810 0 40 JFAB [O-][N+]1=c2ccccc2=[N+]([O-])[C@H](CSc2nc3ccccc3[nH]2)[C@H]1CSc1nc2ccccc2[nH]1 16525102 BDCZXDLXAXXNER-FGZHOGPDSA-N 488.598 2.752 0 40 JFAB COc1ccc(C=O)cc1Cn1c(=O)n(CCCCC(=O)NC(C)C)c(=O)c2ccccc21 16840190 LCWHMLPQTJKNNT-UHFFFAOYSA-N 451.523 2.728 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)Nc3cccc4nsnc34)CC2)cc1 19078283 SZFIKRHVZJYBOY-UHFFFAOYSA-N 474.564 2.582 0 40 JFAB CCN(CC(=O)N1CCN(c2ccccc2OC)CC1)S(=O)(=O)c1ccc(OC)c(Cl)c1 19930279 VGMGJUHXAPZQSB-UHFFFAOYSA-N 482.002 2.717 0 40 JFAB CCN(c1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2OC)cc1)S(C)(=O)=O 20047521 NXNMNDHZDBPMFI-UHFFFAOYSA-N 481.596 2.518 0 40 JFAB CCOc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(CCN3CCOCC3)CC(=O)N21 20412787 XOIUCEFFEGASPD-HOFKKMOUSA-N 488.588 2.584 0 40 JFAB biogenic CCN(CC)c1ccc(-c2nnc(SCC(=O)NN3C(=O)NC4(CCCCC4)C3=O)n2C)cc1 22434463 WYGKMZLHHCMFML-UHFFFAOYSA-N 485.614 2.706 0 40 JFAB CCOC(=O)c1c(NC(=O)CN2CCC(C(N)=O)CC2)sc2c1CCN(Cc1ccccc1)C2 22742157 FLBJISFUCBJLBO-UHFFFAOYSA-N 484.622 2.619 0 40 JFAB Cc1cc(C)n2ncc(C(=O)OCC(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3C)c2n1 24829916 JHSCZAHZJKHMMH-UHFFFAOYSA-N 485.566 2.625 0 40 JFAB O=C(CN1CCOCC1)Nc1nc(-c2ccc3c(c2)CCN3S(=O)(=O)c2ccccc2)cs1 26440995 IDFNVQVQVLHAEK-UHFFFAOYSA-N 484.603 2.832 0 40 JFAB COc1cc(/C=N\NC(=O)[C@H]2COc3ccccc3O2)ccc1OC(=O)c1ccc2c(c1)OCO2 32654830 WHQMNOPLQAQRNA-OIUNUMOFSA-N 476.441 2.933 0 40 JFAB CN(CC(=O)NCc1ccco1)C(=O)/C=C/c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 32988647 CGFNUSIAJOVEAI-JLHYYAGUSA-N 479.558 2.819 0 40 JFAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(OC(C)=O)cc3Br)C2=O)o1 33760944 JALWAEJKWBQXOR-NSIKDUERSA-N 493.266 2.856 0 40 JFAB CSc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(C(=O)N(C)C)cc3)CC2=O)cc1 40051761 VLKVDPYJBZNUGF-MRXNPFEDSA-N 455.536 2.645 0 40 JFAB CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)N[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3F)C2)C1 40149868 PYPFCGCKGRGDQK-WBVHZDCISA-N 487.569 2.881 0 40 JFAB COCc1nn2c(nnc3c(=O)n(NC(=O)c4ccncc4)ccc32)c1-c1ccc(Cl)cc1 40396187 LKINTVRQRWVUFE-UHFFFAOYSA-N 461.869 2.685 0 40 JFAB CCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(Nc4ccc(F)cc4)[nH]c(=O)c32)cc1 40399657 CZABJDVOPQDMJF-INIZCTEOSA-N 465.441 2.894 0 40 JFAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1N1CCN(C(=O)c2csc(-c3ccccc3)n2)CC1 56936012 OGVLBXUSTKWQOU-LJQANCHMSA-N 485.635 2.945 0 40 JFAB CNS(=O)(=O)c1ccc(CNC(=O)NC[C@H](c2cccs2)N2CCC(C)CC2)s1 58331401 QXDOMYSOJWBSIY-MRXNPFEDSA-N 456.659 2.990 0 40 JFAB CCCCn1c(N)c(NCCC(C)C)c(=O)n(CN2CCC(C(=O)Nc3ccc(C)cn3)CC2)c1=O 62626252 SWLKFNVUGHEYMA-UHFFFAOYSA-N 499.660 2.862 0 40 JFAB CCn1cc(C(=O)NCCC(C)C)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1 67338458 GXNQHAAMERPFRZ-UHFFFAOYSA-N 461.632 2.807 0 40 JFAB COc1cc(CNC(=O)c2ccc(=O)n(-c3ccc(F)cc3)n2)ccc1OC[C@@H]1CCCO1 69924017 JOOOEYCEQDTOBG-IBGZPJMESA-N 453.470 2.868 0 40 JFAB COc1ccc(OC)c(NC(=O)c2nnn(CC(=O)NCCc3ccc(Cl)cc3)c2C)c1 71327451 OIWVYOAXTHAUMV-UHFFFAOYSA-N 457.918 2.868 0 40 JFAB O=C1N[C@@H]2[C@H](CCCCC(=O)N3CCN(Cc4ccc(OC(F)(F)F)cc4)CC3)SC[C@@H]2N1 84398307 TUIRGEIMXWKXFC-BJLQDIEVSA-N 486.560 2.955 0 40 JFAB CSCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O[C@H]1CC(=O)NC1=O 100497646 NEDBDIVFRQKONM-PMACEKPBSA-N 468.531 2.605 0 40 JFAB COc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4ccc(C)cc4Cl)[C@@H]3C2=O)cc1OC 101169951 PGRGHIWCSXPRGA-OALUTQOASA-N 457.874 2.598 0 40 JFAB COc1ccc(OC)c(C2=NS(=O)(=O)N(C)C(C(=O)N3C[C@@]4(C)C[C@H]3CC(C)(C)C4)=C2)c1 101559444 HVOALKYGJTVGBI-CMJOXMDJSA-N 461.584 2.994 0 40 JFAB COc1cc(N(CC(=O)NCC2(c3ccccc3)CCOCC2)S(C)(=O)=O)c(OC)cc1Cl 223114296 AQVPBGVASBNYFA-UHFFFAOYSA-N 497.013 2.988 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 223697126 QVPAFBRLHQCXPK-KRWDZBQOSA-N 466.003 2.968 0 40 JFAB CS(=O)(=O)N(CC(=O)NCc1cccc(CN2CCOCC2)c1)c1ccc(Cl)cc1Cl 224721229 UWVQPTOAVQKVFK-UHFFFAOYSA-N 486.421 2.908 0 40 JFAB CS(=O)(=O)N(CC(=O)N1C[C@@H](C(=O)NCc2ccccc2)Oc2ccccc21)Cc1ccccc1 226034849 SSMGQWXGFMLNPF-DEOSSOPVSA-N 493.585 2.559 0 40 JFAB NC(=O)[C@]1(c2ccccn2)CCCN(CC(=O)Nc2ncc(Cc3ccc(F)cc3)s2)C1 257226910 FMSHHWGVMIJCBV-HSZRJFAPSA-N 453.543 2.726 0 40 JFAB O=C(CN1CCC([C@@H]2CCCCN2C(=O)c2ccccc2Cn2cncn2)CC1)N1CCCC1 257277235 NWZSTNQVZIHKFQ-DEOSSOPVSA-N 464.614 2.656 0 40 JFAB COC(=O)[C@H]1CN(C(=O)[C@H]2CCCN(S(=O)(=O)c3c(C)cc(C)cc3C)C2)c2ccccc2O1 260728406 AWCRHEUYGHANGY-SIKLNZKXSA-N 486.590 2.980 0 40 JFAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 260860935 BDSSPGBSYLIDHO-MSOLQXFVSA-N 463.575 2.924 0 40 JFAB Cc1cc(C)cc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NC[C@@H]4CCCO4)CC3=O)cc2)c1 408615376 PQPHPGLHNZLTHP-CVDCTZTESA-N 465.550 2.969 0 40 JFAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)c2ccc(F)cc2)cc1 408618649 KXLCHDKPLDREOW-UHFFFAOYSA-N 498.536 2.859 0 40 JFAB COC(=O)c1cc(NC(=O)[C@@H](C)N(c2ccc(C)c(C)c2)S(C)(=O)=O)cc(C(=O)OC)c1 408629625 FHYKDOCOFDHQQZ-OAHLLOKOSA-N 462.524 2.670 0 40 JFAB CC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(C(C)(C)C)cc3)C2)cc1 408663414 YALGCVWBJZAOAW-LJQANCHMSA-N 479.533 2.862 0 40 JFAB COc1ccc(CCNC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(F)ccc3OC)C2)cc1 408713695 NOEBQWSBXPLPLY-KRWDZBQOSA-N 450.532 2.603 0 40 JFAB CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccc(O)c(OC)c3)c2=O)=N[C@H]1c1ccc(OC)cc1 408731791 NAJCGBNYUREDFQ-WLJFKGHSSA-N 480.542 2.630 0 40 JFAB O[C@H]1CCN(Cc2cccc(OCCn3cccn3)c2)C[C@]1(O)COc1ccc(Cl)cc1 585281899 SQHYKWHULRKIGX-ZEQRLZLVSA-N 457.958 2.992 0 40 JFAB Cc1c(C(=O)N2CCC(CNC(=O)c3cnn(C)c3)CC2)nnn1Cc1ccc(C(F)(F)F)cc1 622343974 VWAGJLNRXOAMHU-UHFFFAOYSA-N 489.502 2.669 0 40 JFAB CCNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@](O)(C(=O)O)C[C@@H]1C[C@H]3O 1569999061 DPHJQOCSKLSVIC-FINYLWDTSA-N 479.658 2.955 0 40 JFAB O=C(COc1ccc(-c2nnco2)cc1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 2645580 KZWCLQUUWCLAHH-UHFFFAOYSA-N 478.530 2.802 0 40 JFAB CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 8951974 JNTQSSGVHLUIBL-LLJSYZHHSA-N 464.643 2.883 0 40 JFAB biogenic C[C@H]1CCCC[C@H]1N1C(=O)C(=O)N(CC(=O)Nc2ccccc2C(=O)NCc2ccccc2)C1=O 9535816 NTRKHDIOTFOHIC-LAUBAEHRSA-N 476.533 2.925 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NCC(=O)N1CC(=O)Nc2ccccc21 9614093 IBFFFKKUICISMZ-UHFFFAOYSA-N 472.567 2.657 0 40 JFAB Cc1c(N(C)S(=O)(=O)c2ccc(C(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)c(=O)n(-c2ccccc2)n1C 9630936 STEUMWCFRZARCJ-QZTJIDSGSA-N 498.605 2.559 0 40 JFAB C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1ccc3nc(N4CCOCC4)sc3c1)C2=O 9767398 OXGAGFKBCALSJM-PEBXRYMYSA-N 457.556 2.572 0 40 JFAB O=C(NCCc1ccc(F)cc1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9910141 YVZSFACBJMYEHY-UHFFFAOYSA-N 462.543 2.747 0 40 JFAB CCC[C@]1(C(=O)OC)N[C@@H](c2ccc(OC)cc2OC)[C@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]21 12498358 QDNNJANLDZUYRT-MSZDEVHKSA-N 496.516 2.595 0 40 JFAB O=C(CN1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1)Nc1ccc(N2CCCC2)cc1 12563800 LENSWOJVVAAFCP-UHFFFAOYSA-N 464.538 2.510 0 40 JFAB Cc1sc2ncnc(SCC(=O)NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)c2c1C 12852179 JYPBBOXCGRQVES-UHFFFAOYSA-N 464.594 2.607 0 40 JFAB CCOC(=O)[C@H]1CCCN(C(=O)c2ccc(NC(=O)C[C@@H]3SC(N4CCCC4)=NC3=O)cc2)C1 13021869 HJZVTVHIYPWENZ-HKUYNNGSSA-N 486.594 2.524 0 40 JFAB CCCCNC(=O)CN(c1cccc(S(=O)(=O)N2CCCC2)c1)S(=O)(=O)c1cccs1 14734111 BYWLCWQAXYNGCG-UHFFFAOYSA-N 485.653 2.644 0 40 JFAB Cc1ccc(S(=O)(=O)[C@@H](CNC(=O)C(=O)NCCCc2ccccc2)c2ccco2)cc1 17043098 FDMQSCBJLYBEAS-QFIPXVFZSA-N 454.548 2.968 0 40 JFAB COc1ccc(C(=O)OCCN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1OC 19618897 NHZAPLDWKYSMBO-UHFFFAOYSA-N 468.959 2.521 0 40 JFAB CCOC(=O)N1CCN(C(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(C)cc2)CC1 20889233 QXMMMNYXBNJAGB-UHFFFAOYSA-N 457.552 2.661 0 40 JFAB CC(C)CN(C(=O)c1ccc(OC[C@@H]2CCCO2)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 20969046 METWVQUQBQQIDX-IBGZPJMESA-N 458.559 2.635 0 40 JFAB CC(C)[C@H](NC(=O)Cn1c(CS(C)(=O)=O)nc2ccccc21)c1ccc2c(c1)OCCO2 22007577 IUMWYSYIOLULKB-QHCPKHFHSA-N 457.552 2.866 0 40 JFAB Cc1cc(C)c(C(=O)[C@H](C)OC(=O)c2cc(S(N)(=O)=O)ccc2N2CCOCC2)cc1C 22177096 AMSCXLSMIAHCOF-KRWDZBQOSA-N 460.552 2.524 0 40 JFAB O=C(NCCc1ccc(S(=O)(=O)N2CCCC2)cc1)C(=O)Nc1ccccc1Br 22228877 FVOGFYNYZYEAPP-UHFFFAOYSA-N 480.384 2.531 0 40 JFAB COc1ccc(NC(=O)[C@@H](c2ccccc2)N2CCN(CC(=O)NC3CC3)CC2)cc1Cl 22788036 UFRSUYAJTSKXTC-HSZRJFAPSA-N 456.974 2.925 0 40 JFAB COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OCc1csc(-c2ccc(OC)cc2)n1 23873446 JULWQSBSRYFIMN-UHFFFAOYSA-N 472.519 2.975 0 40 JFAB Cc1cccc(-n2c(SCC(=O)N3CCN(Cc4ccccc4)CC3)nnc2N2CCOCC2)c1 23956150 PFMSEBHZHCCXCC-UHFFFAOYSA-N 492.649 2.849 0 40 JFAB Cc1nn(-c2ccccc2)c(C)c1CN(C)CC(=O)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1 32751570 PPQCQSGCXMDEDJ-UHFFFAOYSA-N 492.599 2.843 0 40 JFAB Cc1nc2ccccc2nc1CCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 32824300 NGZBUXTVYALGIM-QGZVFWFLSA-N 456.543 2.837 0 40 JFAB COc1ccc(CCC(=O)OCC(=O)N(c2ccccc2)[C@@H]2C=CS(=O)(=O)C2)cc1OC 32956587 RNHCCXJWMXBEOD-LJQANCHMSA-N 459.520 2.524 0 40 JFAB Cc1ccc(NC(=O)CN2CCN(C(=O)Cn3cc(C(F)(F)F)cc(Cl)c3=O)CC2)cc1 35336614 JFASATMWXDPPEO-UHFFFAOYSA-N 470.879 2.612 0 40 JFAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CN1CCN(C(=O)c2ccccc2)CC1 35351372 DCBCKBZTHALHNQ-UHFFFAOYSA-N 453.568 2.995 0 40 JFAB COC(=O)CCN(CC(F)(F)F)C(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)cc1 40145766 FKWKCMRJBOZDRX-GJZGRUSLSA-N 464.506 2.921 0 40 JFAB C[C@@H](NC(=O)[C@@H]1CN(S(C)(=O)=O)c2cc(C(C)(C)C)ccc2O1)c1ccc(S(C)(=O)=O)cc1 44857184 BICHILFMOTZUJG-VFNWGFHPSA-N 494.635 2.792 0 40 JFAB O=C1CCS(=O)(=O)N1c1ccc(S(=O)(=O)NC[C@H](c2cccs2)N2CCCCCC2)cc1 49611661 WVSTYMGBILQZFE-LJQANCHMSA-N 497.664 2.710 0 40 JFAB O=C(Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2ccccc21)N1CCN(c2ccccc2F)CC1 51357866 BVTBELXJQFEFTJ-UHFFFAOYSA-N 490.510 2.839 0 40 JFAB CC(C)(C)OC(=O)NCCNS(=O)(=O)c1cccc(NC(=O)c2ccc(-n3ccnc3)cc2)c1 62577402 NSTWAWMQOKBSKY-UHFFFAOYSA-N 485.566 2.928 0 40 JFAB COc1ccc(C2(CNC(=O)Cn3nc(-c4ccccc4F)ccc3=O)CCOCC2)cc1 71285461 GPDOTBCFWGIRET-UHFFFAOYSA-N 451.498 2.923 0 40 JFAB C[C@H]1CCCCN1S(=O)(=O)c1ccc2c(cnc(=O)n2CC(=O)Nc2ccc(F)cc2)c1 71772622 XSVXRBKVIHWYLO-HNNXBMFYSA-N 458.515 2.737 0 40 JFAB Cc1ccc(NC(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1S(=O)(=O)N1CCCCCC1 103049216 ZMBSAFWBGINAJL-BGYRXZFFSA-N 473.595 2.840 0 40 JFAB COC(=O)c1sc2ncn3nc(C45C[C@@H]6C[C@@H](C4)CC(n4nnc(C)n4)(C6)C5)nc3c2c1C 103153604 OBWFQLCFULREDG-KAJWEHKCSA-N 464.555 2.976 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccccc3OC)c(=O)n2[C@H]1c1cccc(OC)c1 103602308 WJYRBMONUJVXEH-PZHBDVNGSA-N 479.558 2.837 0 40 JFAB Cc1ccc(S(=O)(=O)[C@H]2[C@H](c3ccc4c(c3)OCO4)[C@@]2(CN)NC(=O)OC(C)(C)C)cc1 218169315 KDLJEIGSIQCGMX-SXWKCWPCSA-N 460.552 2.886 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O 222507369 COVYEJQVCRTQHL-INIZCTEOSA-N 482.002 2.586 0 40 JFAB CCCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)CN(C)S(C)(=O)=O 223332257 BXJNHLQOEGVLFH-HSZRJFAPSA-N 459.612 2.954 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 223607691 BEUZBRSRVLJXMQ-FQEVSTJZSA-N 459.612 2.931 0 40 JFAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 224088076 RXDWJRTWXVAFDF-SFHVURJKSA-N 463.575 2.781 0 40 JFAB COc1ccccc1OC[C@H](C)NC(=O)CCCN(c1ccccc1OC)S(C)(=O)=O 224132532 KXKCHSOURGWXMD-KRWDZBQOSA-N 450.557 2.834 0 40 JFAB Cc1cc(C)cc(N(CCCC(=O)NCc2ccc(CN3CCOCC3)cc2)S(C)(=O)=O)c1 224581444 LFDXRWXJMRPRCC-UHFFFAOYSA-N 473.639 2.998 0 40 JFAB COc1ccc(NC(=O)CCc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)cc1Cl 225412462 ANUKRHBRNYJWOO-UHFFFAOYSA-N 468.959 2.949 0 40 JFAB Cc1ccc(CN(C(=O)CN(c2ccccc2F)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1 225523568 XHDKVXQYGXVMLU-SFHVURJKSA-N 463.575 2.842 0 40 JFAB CN(C[C@@]1(O)CCCN(c2ccnc3ccncc23)C1)C(=O)c1cccc(Cn2ccnc2)c1 257254974 KFONEVKUKUGYKH-SANMLTNESA-N 456.550 2.978 0 40 JFAB CC(C)N1CCC(C(=O)N2CC[C@H](Oc3ccccc3)[C@@H](CC(=O)N3CCN(C)CC3)C2)CC1 257317046 VIDLYDVNVKNEEG-ZCYQVOJMSA-N 470.658 2.567 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3c(OC)cccc3OC)C2)cc1 260734355 HURZFOLJEUYYGE-KRWDZBQOSA-N 462.568 2.820 0 40 JFAB COc1ccc(OC)c(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2)c1 408653765 AOFONLBSWYNRLP-NONVMONDSA-N 476.485 2.811 0 40 JFAB Cc1cc(NC(=O)COC(=O)CCN2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)ccc1Br 408658749 IOAXKKAAUFWAGM-MBZVMHRFSA-N 463.328 2.660 0 40 JFAB Cc1cc(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c(C)cc1Br 408672726 ZPZKVBUJAGNKRA-PRRIXCOJSA-N 477.355 2.967 0 40 JFAB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)o3)c(=O)n2[C@@H]1c1ccccc1OC 409097226 HWHMPYVBMKCRQH-QFXGEWDLSA-N 494.617 2.771 0 40 JFAB O=C(CN1C(=O)N/C(=C/c2ccc(I)cc2)C1=O)Nc1ccccc1F 409215009 ZCAPNDLVTSKEQK-OQLLNIDSSA-N 465.222 2.962 0 40 JFAB Cc1ccc(CC(=O)N2CCO[C@](COc3ccc(F)cc3)(CC(=O)N3CCOCC3)C2)cc1 585283151 CQFQGTSJGXRUBX-AREMUKBSSA-N 470.541 2.602 0 40 JFAB Cc1ccccc1-n1ncc(C(=O)Nc2ccc(C(=O)N3CCNC(=O)C3)cc2)c1-n1cccc1 1565524236 CADPXEDJAZZLBL-UHFFFAOYSA-N 468.517 2.796 0 40 JFAB O=C(c1ccc(F)cc1F)N1CCC(c2nc(=O)c3nnn(Cc4ccccc4)c3[nH]2)CC1 1325082 VXMQYXFHWOOFGU-UHFFFAOYSA-N 450.449 2.861 0 40 JFAB COc1ccc(F)cc1S(=O)(=O)N[C@H]1CCCC[C@@H]1NS(=O)(=O)c1cc(F)ccc1OC 1441018 PXYJJRAKUKAARG-HOTGVXAUSA-N 490.550 2.550 0 40 JFAB COc1ccc(C(=O)NCCc2ccc(Cl)cc2Cl)cc1S(=O)(=O)N1CCOCC1 2647053 QNSDQQHVKCHYSO-UHFFFAOYSA-N 473.378 2.995 0 40 JFAB O=C(c1ccco1)N1CCN(C(=O)c2ccccc2NS(=O)(=O)c2ccc(F)c(F)c2)CC1 3235984 LPZGAQSRFZWQGE-UHFFFAOYSA-N 475.473 2.957 0 40 JFAB COc1cccc(CNC(=O)C(=O)NC[C@@H](c2cccs2)S(=O)(=O)c2cccs2)c1 8601454 AWNJBRNITHRXSZ-KRWDZBQOSA-N 464.590 2.766 0 40 JFAB O=C(COC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)NC(=O)Nc1ccccc1F 8708187 QYOKNDVKRCZPIE-UHFFFAOYSA-N 452.442 2.767 0 40 JFAB O=C1CCCN1Cc1ccc(C(=O)N2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)cc1 9216897 JDQWRFJONFWBBJ-UHFFFAOYSA-N 491.979 2.971 0 40 JFAB COc1cc2c(cc1OC)[C@@H](c1c(O)[nH]c(=O)n(-c3cccc(C(F)(F)F)c3)c1=O)NCC2 9330782 RCKCTAIGEUHILJ-SFHVURJKSA-N 463.412 2.503 0 40 JFAB Nc1c(C(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)c(=O)[nH]c(=O)n1C1CC1 9712718 AATGFORCWNNRKT-UHFFFAOYSA-N 495.952 2.725 0 40 JFAB CCOc1ccc(NC(=O)NC(=O)CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)cc1OCC 9721777 FHSIWPYFIYPCRK-RUZDIDTESA-N 480.521 2.916 0 40 JFAB CCS(=O)(=O)c1cccc(C(=O)Nc2sc3c(c2C(=O)OC)CCN(C(=O)OC)C3)c1 9762042 AEPWAEGYWHUMEJ-UHFFFAOYSA-N 466.537 2.705 0 40 JFAB COC(=O)C1=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H](c2ccc(Br)cc2)n2nnnc2N1 10232237 PVZGEIRIUOFWIL-INIZCTEOSA-N 485.254 2.669 0 40 JFAB O=S(=O)(c1cc(F)cc(F)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 10508937 GNXXZNSFDWVWDU-UHFFFAOYSA-N 456.536 2.539 0 40 JFAB O=C(c1ccncc1)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)cc1 12429064 HPUSYWSFFATPFI-UHFFFAOYSA-N 469.494 2.725 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1 12581231 HBTGIFDRWFEJKC-UHFFFAOYSA-N 495.623 2.763 0 40 JFAB CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N[C@H]3CCSc4c(F)cccc43)cc2)CC1 12622211 JBQSRMCNTIWVJT-FQEVSTJZSA-N 477.583 2.645 0 40 JFAB C[C@@H](Sc1nnc(Cc2ccccc2)o1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 12769124 NXFGRCLPAILSBT-MRXNPFEDSA-N 488.591 2.801 0 40 JFAB CSCC[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NCc1nc2ccccc2s1 12844661 ULQJCCAVCOGBBX-MRXNPFEDSA-N 493.632 2.784 0 40 JFAB COCCNC(=O)[C@H](c1ccco1)N(Cc1cccc(OC)c1)C(=O)Cn1nnc2ccccc21 13508577 KFNKAPGCVHTPRJ-DEOSSOPVSA-N 477.521 2.566 0 40 JFAB Cc1c(C(=O)O[C@@H](C)C(=O)Nc2ccc(C(N)=O)cc2)sc2nc3n(c(=O)c12)CCCCC3 14234910 BRZIQMPLROIALS-ZDUSSCGKSA-N 468.535 2.776 0 40 JFAB CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](Cc4ccccc4)N[C@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1 15958023 WYQJUIYDCASQSO-IMBSWCNGSA-N 481.508 2.780 0 40 JFAB biogenic O=C(CCCCn1c(=O)c2ccccc2n(CC(=O)NC2CCCCC2)c1=O)NCc1ccco1 16840479 GITFPAOISUWACZ-UHFFFAOYSA-N 480.565 2.692 0 40 JFAB CCOc1cc2c(cc1OCC)CN(Cn1nc(C[C@@H]3CCS(=O)(=O)C3)n(C)c1=S)CC2 16875112 SUBLWIWLRMTKKF-INIZCTEOSA-N 480.656 2.741 0 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JFAB CCOc1ccccc1CN(Cc1cccnc1)S(=O)(=O)c1ccc(-n2cnnn2)c(OC)c1 934226 IWQRTLVJMKQHED-UHFFFAOYSA-N 480.550 2.856 0 40 JFAB O=C(Cn1cnc2c(cnn2-c2ccccc2Cl)c1=O)N1CCN(c2ccccc2F)CC1 1330943 XRIFQLHVMBDOAA-UHFFFAOYSA-N 466.904 2.724 0 40 JFAB COc1ccccc1-n1cnnc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 3364830 DXPABAKZHBDENY-UHFFFAOYSA-N 473.580 2.791 0 40 JFAB CN(Cc1ccccc1)Cc1cn(C[C@H]2C[C@H]3CCN2C[C@@H]3C(=O)Nc2cccc(O)c2)nn1 8297726 IYICPKHMXMAQBD-XRODADMRSA-N 460.582 2.965 0 40 JFAB biogenic,in-vitro COc1cc([C@H]2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2CCO)cc(OC)c1OC 8606627 YBFHKDGOLLTHPA-QFIPXVFZSA-N 453.495 2.962 0 40 JFAB C[C@H](NC(=O)CSc1ccc(S(=O)(=O)N2CCCC2)cn1)c1ccc2c(c1)OCCO2 8707494 OUKAPMZOGLLHKY-HNNXBMFYSA-N 463.581 2.607 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCc2cc(=O)oc3cc(C)c(C)cc23)cc1 8735900 KYQXELWHAOICSL-UHFFFAOYSA-N 472.519 2.780 0 40 JFAB CCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)c2C(=O)NC)C1 8920375 KNHOBPRLUCGWAO-UHFFFAOYSA-N 476.624 2.523 0 40 JFAB C=C1c2ccccc2C(=O)N1[C@@H](C)C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 9154005 VCJNTZXXIZZTGH-SFHVURJKSA-N 465.575 2.523 0 40 JFAB C[C@@H]1CCc2c(sc(NC(=O)COc3ccc(F)cc3)c2C(=O)N[C@H]2CCS(=O)(=O)C2)C1 9184985 DGUOQEUSLVXAQJ-HIFRSBDPSA-N 480.583 2.946 0 40 JFAB COc1cccc([C@@]2(C)NC(=O)N(NC(=O)Cn3c(-c4cscn4)nc4ccccc43)C2=O)c1 9336518 IOXWALHMFHEOLN-HSZRJFAPSA-N 476.518 2.667 0 40 JFAB CCCCn1c(Cn2cc(C(F)(F)F)ccc2=O)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 9366017 NYPYHPJXGCRIBI-UHFFFAOYSA-N 473.455 2.964 0 40 JFAB COCCN(C(=O)CSc1nc2ccccc2s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9439657 AGTAURBQXPLRKS-UHFFFAOYSA-N 497.602 2.549 0 40 JFAB Cc1ccc(NC(=O)CCC(=O)c2ccc3c(c2)OCCCO3)cc1S(=O)(=O)N1CCOCC1 9449237 OSPVCHTVEDEIAY-UHFFFAOYSA-N 488.562 2.779 0 40 JFAB C[C@H]1CCCN(S(=O)(=O)c2cc(C(=O)OCC(=O)NC(=O)NC(C)(C)C)ccc2Cl)C1 9545973 OFYXAQYDDFVASR-ZDUSSCGKSA-N 473.979 2.542 0 40 JFAB CC(C)[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)O[C@H](C)C(=O)Nc1ccc(Cl)cc1 9690633 IDYGGKCVVGYQHB-FZKQIMNGSA-N 463.943 2.974 0 40 JFAB 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O=C(OCc1cc(Cl)c2c(c1)OCCCO2)c1cccc(S(=O)(=O)N2CCOCC2)c1 13101015 VCFUWSZRZLIULQ-UHFFFAOYSA-N 467.927 2.879 0 40 JFAB O=C(CSc1nnc(NC[C@H]2CCCO2)s1)Nc1cc2[nH]c(=O)[nH]c2cc1Br 13163804 RONNZPIJYQSGIX-MRVPVSSYSA-N 485.389 2.792 0 40 JFAB O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N(Cc1cccs1)C[C@@H]1CCCO1 13164652 DSZQFYGKARMWFK-SFHVURJKSA-N 450.582 2.590 0 40 JFAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccccc1 13502751 WJTDFPXOTMNQOC-HXUWFJFHSA-N 463.625 2.893 0 40 JFAB COc1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1S(=O)(=O)Nc1c(C)cccc1C 13723466 LFRGEYYKRKUKOI-UHFFFAOYSA-N 452.554 2.815 0 40 JFAB COc1cccc(C(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(C(C)(C)C)cc3)C2)c1 13856741 NGTBWYHCYVKWQD-GOSISDBHSA-N 452.507 2.912 0 40 JFAB CCN1CCN(C(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)CC1 14135519 CSZPQHFJHGYYKL-UHFFFAOYSA-N 450.004 2.738 0 40 JFAB O=C(c1cn(Cc2ccccc2)nc1-c1cccs1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 14138963 WXRAZQBRMLXIPY-LJQANCHMSA-N 470.620 2.605 0 40 JFAB 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O=C(NCC1(N2CCOCC2)CCCCC1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl 25664844 VVXQNMIHCVLRIF-UHFFFAOYSA-N 470.035 2.889 0 40 JFAB CCCN(CC(=O)Nc1ccc(C)c(S(=O)(=O)N(C)C)c1)CC(=O)Nc1ccccc1C 32654922 QSTAKPOEAHOUGP-UHFFFAOYSA-N 460.600 2.843 0 40 JFAB COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)N[C@@H](C)c2ccc(OC)c(F)c2)CC1 32745017 PFWDHNYPIXINAD-HNNXBMFYSA-N 478.542 2.899 0 40 JFAB Cc1cccc2sc(NC(=O)CCC(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)nc12 32855839 APVQLYMJDRTOTH-UHFFFAOYSA-N 472.592 2.857 0 40 JFAB NC(=O)COc1ccccc1C(=O)N1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1 32906433 BOJAYWKXETYMTL-UHFFFAOYSA-N 456.852 2.970 0 40 JFAB Cc1cccc(C(=O)NCC(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c1 32939990 RDZIJHZJRXMCQF-UHFFFAOYSA-N 479.455 2.762 0 40 JFAB COc1cccc(Oc2nccn3c(=O)n(CC(=O)NCc4ccc(SC)cc4)nc23)c1 33308979 APQITCJZENINPF-UHFFFAOYSA-N 451.508 2.730 0 40 JFAB NC(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccccc3Oc3ccccc3)CC2)cc1 36389544 YYLHTXSWXBIYLO-UHFFFAOYSA-N 494.573 2.523 0 40 JFAB COc1ccc(-c2nn3c(=O)cc(CNC(=O)c4ccc(OC)c(OC)c4)nc3s2)cc1 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CCS(=O)(=O)N(CC(=O)Nc1nnc(SCC(C)C)s1)c1ccc2c(c1)OCO2 224750704 VZZWFTLEBDTQIR-UHFFFAOYSA-N 458.587 2.810 0 40 JFAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225121251 RGLFGMRXDSZKBB-BLKABHOGSA-N 453.583 2.968 0 40 JFAB CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(C(=O)O)c1 409343968 IWGZSQWASCDRHI-UHFFFAOYSA-N 483.550 2.595 0 40 JFAB CN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)CCc3cccnc3)CCO2)C1=O 643556400 LNDCTRFPMUCUHE-AREMUKBSSA-N 451.567 2.876 0 40 JFAB CC(C)CCN1CCOCCOc2ccc(C(=O)N(C)C[C@H](O)CO)cc2Cc2cccc(c2)C1 2037949588 SOTXSJIOONFGSD-SANMLTNESA-N 484.637 2.960 0 40 JFAB CCOC(=O)C1=C(C)OC(N)=C(C(=O)OC(C)C)[C@]12C(=O)Nc1ccc(Br)cc12 2479044 DXEBMJFHPYJZEE-HXUWFJFHSA-N 465.300 2.628 0 40 JFAB CCCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)c2C(=O)NC)C1 2725196 WBGXHZAQUTWYAS-UHFFFAOYSA-N 490.651 2.913 0 40 JFAB CCOC(=O)[C@](O)(c1ccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1)C(F)(F)F 4208166 HLMYQUGXFXWMKX-GOSISDBHSA-N 460.430 2.818 0 40 JFAB COc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NC(C)(C)C)c1ccc(O)cc1 6074580 LPPAMEDRZNTHQT-LJQANCHMSA-N 497.577 2.841 0 40 JFAB Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1 8725924 TWCQUIUBZMNQSQ-UHFFFAOYSA-N 484.043 2.944 0 40 JFAB COc1ccc(CC(=O)OCc2nc3ccccc3s2)cc1S(=O)(=O)N1CCOCC1 8853593 JLQJCFYPXYIULF-UHFFFAOYSA-N 462.549 2.612 0 40 JFAB CCCC[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O 9129107 FTVJLXVQWDQOOG-LEWJYISDSA-N 462.506 2.715 0 40 JFAB O=C(CN(c1ccncc1)S(=O)(=O)c1ccccc1)Nc1ccc(N2CCOCC2)cc1 9338583 YGMJDUHJHTWRHF-UHFFFAOYSA-N 452.536 2.752 0 40 JFAB COc1ccc(Cl)cc1NC(=O)Cn1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O 9412707 SGOVHXAFFXFBOG-UHFFFAOYSA-N 459.293 2.990 0 40 JFAB CCOc1cc(N2CCOCC2)c(OCC)cc1NS(=O)(=O)c1ccc(O)c(C(=O)O)c1 9468848 LJRNJIYFHYOHLF-UHFFFAOYSA-N 466.512 2.525 0 40 JFAB Cc1cc(C)n2c(SCC(=O)Nc3cc(S(=O)(=O)N4CCCC4)ccc3Cl)nnc2n1 9491272 PWCCDXWOYUCRNA-UHFFFAOYSA-N 481.003 2.910 0 40 JFAB CNC(=O)NC(=O)[C@H](Sc1nnc(-c2ccccc2Br)n1N)c1ccccc1 9532870 QGKMHZJUPMVANT-CQSZACIVSA-N 461.345 2.710 0 40 JFAB CCCc1ccc(S(=O)(=O)N2CCN(C(=O)c3[nH]c(C)c(C(=O)OCC)c3C)CC2)cc1 9664615 VWAJBIKVAVCGSD-UHFFFAOYSA-N 461.584 2.907 0 40 JFAB CCOC(=O)c1ccccc1NC(=O)COc1cc(=O)n(-c2ccccc2)nc1C(=O)OCC 9761846 NLCYBMPBFBWKJC-UHFFFAOYSA-N 465.462 2.603 0 40 JFAB Cc1cc(C)cc(C(=O)Nc2ccc(S(=O)(=O)N3CCN(c4cnccn4)CC3)cc2)c1 11963987 RKJYXSPHAPHQQN-UHFFFAOYSA-N 451.552 2.857 0 40 JFAB Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C)C(=O)NCc2ccccc2)cc1C 12472679 ISNDUDPDXNIAJZ-HNNXBMFYSA-N 451.552 2.793 0 40 JFAB COc1cc(Cl)c(C)cc1NC(=O)[C@H](C)N1CCN(S(=O)(=O)c2c(C)noc2C)CC1 12765935 SDASLLIDIFAXKX-AWEZNQCLSA-N 470.979 2.595 0 40 JFAB CC(C)CN(C(=O)CN1c2ccccc2C[C@H]1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 13038861 VSSRYTFCHWZIHG-GOSISDBHSA-N 461.566 2.607 0 40 JFAB CCC[C@@H](C(=O)NC(C)(C)C)N(C[C@@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1 13503191 UVGGJBUAGSHHLR-HKUYNNGSSA-N 488.050 2.709 0 40 JFAB Cn1c(=O)n(C)c2cc(NC(=O)CN(c3ccccc3)S(=O)(=O)c3ccc(F)cc3)ccc21 13856383 MVJWMHKATQOTSN-UHFFFAOYSA-N 468.510 2.850 0 40 JFAB O=C(Nc1cccc(Cl)c1N1CCOCC1)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1 14126845 LBQKAFJYOQQJCN-MRXNPFEDSA-N 488.997 2.976 0 40 JFAB C[C@H](OC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O)C(=O)Nc1ccc(C(N)=O)cc1 14239900 HFJHEYYNDKDCON-AWEZNQCLSA-N 463.490 2.898 0 40 JFAB O=C(NCCc1cc(Cl)c2c(c1)OCCO2)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1 14247040 MJQVRLOWQVIQAF-MRXNPFEDSA-N 489.981 2.631 0 40 JFAB CCOC(=O)c1cc(NC(=O)c2cccc(N3CCCS3(=O)=O)c2)cc(C(=O)OCC)c1 14347236 KFYJMQUJGDCOFN-UHFFFAOYSA-N 460.508 2.832 0 40 JFAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCC(=O)N1CCCC1=O)c1ccccc1Cl 18244048 VLRYLBIDGHHFMD-FQEVSTJZSA-N 467.909 2.855 0 40 JFAB Cc1cc(C(=O)CSc2nnc(C[C@H]3CCS(=O)(=O)C3)o2)c(C)n1C[C@H]1CCCO1 21623998 SXIJBVVTGVMSCY-HZPDHXFCSA-N 453.586 2.619 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(N4CCN(C)CC4)cc3)CC2)cc1 23133652 MDISWJRBJASUKO-UHFFFAOYSA-N 456.612 2.786 0 40 JFAB CCn1c(-c2ccco2)nn(CN2CCN(S(=O)(=O)c3ccccc3F)CC2)c1=S 25538808 AMWDTOSLCOLKNX-UHFFFAOYSA-N 451.549 2.797 0 40 JFAB CCOC(=O)[C@H]1CCCN(C(=O)CSc2nnc(COc3ccccc3Cl)n2C)C1 25894256 LQSJTIPWPSOHPE-AWEZNQCLSA-N 452.964 2.941 0 40 JFAB CCOC(=O)C1=C(COC(=O)C2(S(=O)(=O)c3cc(C)ccc3C)CCCC2)NC(=O)N[C@H]1CC 32858475 BFXLHNHUIBJBEF-KRWDZBQOSA-N 492.594 2.842 0 40 JFAB COc1ccc(CCN[C@@H]2CS(=O)(=O)C[C@H]2S(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1OC 36601350 OMENTCHNCFBYCH-NFBKMPQASA-N 495.663 2.773 0 40 JFAB COc1cc(NC(=O)CSc2ncc(S(=O)(=O)c3cccs3)c(N)n2)cc(OC)c1OC 48990863 WCPRHXCKDIXRRF-UHFFFAOYSA-N 496.592 2.710 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N1CCC(C(=O)NC(C)C)CC1 58174118 SIZBLBTYYMZLAH-UHFFFAOYSA-N 465.616 2.637 0 40 JFAB CCC[C@@H](NC(=O)NCc1ccc(F)cc1)C(=O)Nc1nc(-c2c[nH]c(C(N)=O)c2)cs1 58305346 DSJMQXUBFOGDPZ-OAHLLOKOSA-N 458.519 2.983 0 40 JFAB Cc1cc(C)c2[nH]c(=O)c(CN(CCCN3CCOCC3)Cc3nnnn3C3CCCC3)cc2c1 95549333 YFPWPUREQSOGPG-UHFFFAOYSA-N 479.629 2.971 0 40 JFAB COc1ccccc1[C@H]1C=C(c2ccc(Br)cc2)N=C2N=C(NS(C)(=O)=O)NN21 100455991 ZMDSQFYXDMVTHZ-MRXNPFEDSA-N 476.356 2.635 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C 223045305 KVGCOVRZVWIGHM-QFIPXVFZSA-N 488.654 2.778 0 40 JFAB COC(=O)c1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)cc1 223165835 UYIBWZMJSBJVQO-BJKOFHAPSA-N 491.617 2.964 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 223608048 BJZXOKQYOCPGRG-QGZVFWFLSA-N 466.003 2.968 0 40 JFAB CN(Cc1nc(-c2ccccc2Cl)no1)C(=O)COc1ccc(N(C)S(C)(=O)=O)cc1 225565679 NRZVIWLEWMBDRX-UHFFFAOYSA-N 464.931 2.823 0 40 JFAB CC(C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 225687675 TUJSJVQBDIXCGS-GOSISDBHSA-N 463.575 2.576 0 40 JFAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCSc2nc(C)n[nH]2)C2CCCCC2)cc1 226063890 ADMCOBRHDRYLPN-UHFFFAOYSA-N 481.644 2.744 0 40 JFAB Cc1ccc(S(=O)(=O)[C@@H]2[C@H](c3ccc4c(c3)OCO4)[C@]2(CN)NC(=O)OC(C)(C)C)cc1 242543520 KDLJEIGSIQCGMX-MZKRTTBSSA-N 460.552 2.886 0 40 JFAB CC(C)(NC(=O)Cc1ccccc1)C(=O)N1C[C@@H](c2ccc(F)cc2)[C@@]2(CCCC(=O)N2)C1 257206525 BDWDZXPOGGFCFH-HFZDXXHNSA-N 451.542 2.928 0 40 JFAB COc1ccc(C)cc1NC(=O)CN1C[C@]2(NC(C)=O)CN(C)CC[C@@H]2[C@H]1c1ccccc1 257280723 OMCBUAMVPRYVHZ-LPPUWEFUSA-N 450.583 2.826 0 40 JFAB CCOc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC)S(C)(=O)=O)cc1 260863162 WOLZVSMTICUSGD-MRXNPFEDSA-N 482.002 2.668 0 40 JFAB CC(=O)Nc1cccc(NC(=O)CN(Cc2ccc(Br)cc2)S(C)(=O)=O)c1 408606404 IPVMBVGTJWHPSY-UHFFFAOYSA-N 454.346 2.808 0 40 JFAB CCOc1cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc(Br)c1OCC(=O)O 409073436 NANIYJBLKQOLNP-PBJWJZLWSA-N 488.312 2.909 0 40 JFAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc(Cl)c1OCC(=O)O 409200907 KHOJTICUUUQEHN-LZYBPNLTSA-N 491.859 2.873 0 40 JFAB O=C(O[C@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)N[C@@H]1C[C@H]2CC[C@H]1C2)c1ccccc1 409376718 AIBNLUOGFDIIBM-FSIJUFHLSA-N 451.475 2.827 0 40 JFAB CCCCN(C)c1ccc(C(F)(F)F)cc1C(=O)N1CCN(c2cnc(O)nc2N)CC1 1567670902 KCGZTNPYNWQKQX-UHFFFAOYSA-N 452.481 2.982 0 40 JFAB O=C(NCc1noc([C@@H]2CCC(=O)N2Cc2ccc(OC(F)(F)F)cc2)n1)c1ccno1 1775963786 CMBQAQMBRSITAJ-ZDUSSCGKSA-N 451.361 2.750 0 40 JFAB biogenic,in-vitro Cc1ccc2cc(CN(CCN3CCOCC3)C(=S)NCc3ccco3)c(=O)[nH]c2c1C 931906 OGNZLALTXXFJQL-UHFFFAOYSA-N 454.596 2.947 0 40 JFAB Cc1nnc(SCCn2c(N3CCC(Cc4ccccc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)s1 1842342 KDZCLNWYQKXWBL-UHFFFAOYSA-N 497.650 2.835 0 40 JFAB CC1(C)CC(NC(=O)C2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)CC(C)(C)N1 3207389 FDLHVZDBFYYZQW-UHFFFAOYSA-N 465.645 2.517 0 40 JFAB CS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)OCC(=O)NC(c1ccccc1)c1ccccc1 3303183 ZRQPLSORYJQFCQ-HSZRJFAPSA-N 478.570 2.822 0 40 JFAB CNC(=O)NC(=O)CSc1nnc(-c2cc(OC)c(OC)c(OC)c2)n1-c1ccccc1F 3547864 VYZVZOWCGMJDFW-UHFFFAOYSA-N 475.502 2.647 0 40 JFAB COc1cc(NC(=O)CN2CCC(n3nnc(-c4cccs4)n3)CC2)cc(OC)c1OC 8694521 GOKALKZZNSAERT-UHFFFAOYSA-N 458.544 2.703 0 40 JFAB O=C(CSc1nnc(N2CCOCC2)n1-c1cccc(F)c1)Nc1ccc2c(c1)OCO2 8720467 ABGLSPSAAJUGTD-UHFFFAOYSA-N 457.487 2.703 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)NCCn3c(C)nc4ccccc43)CC2=O)cc1 8721383 PTPLKQGZTOASFX-LJQANCHMSA-N 497.621 2.545 0 40 JFAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)Sc2nc(C)nc3c2c(=O)n(C)c(=O)n3CC(C)C)cc1 8770150 ABXOLAXGNMPYAL-CYBMUJFWSA-N 484.582 2.532 0 40 JFAB CCOC(=O)N1CCN(C(=O)COc2cccc3c2CCN(Cc2cccc(C)c2)C3=O)CC1 8860075 AKCKQDKLLNEBCT-UHFFFAOYSA-N 465.550 2.873 0 40 JFAB C[C@@H](OC(=O)/C=C/c1cccc2cccnc12)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 8983592 AAMMRZUHZHCRLC-JXOMPUQVSA-N 479.558 2.713 0 40 JFAB COc1cc(-n2c(O)nc(O)c([C@@H]3c4[nH]c5ccccc5c4CCN3C)c2=O)cc(OC)c1OC 9087079 ANXMXERLDRHIIE-OAQYLSRUSA-N 478.505 2.728 0 40 JFAB biogenic NC(=O)c1cc(-c2ccccc2)sc1NC(=O)CSc1nnc(CN2CCCC2=O)o1 9642761 JEPOCWOUMLKMMN-UHFFFAOYSA-N 457.537 2.750 0 40 JFAB CN(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)S(=O)(=O)c1cccs1 9713660 HHFJAAVBWZHTNO-UHFFFAOYSA-N 471.626 2.572 0 40 JFAB Cc1ccc(NC(=O)[C@H](C)Sc2nnc(NC3CC3)s2)cc1S(=O)(=O)N1CCOCC1 9813537 MGCKCHWWRAUVME-ZDUSSCGKSA-N 483.641 2.561 0 40 JFAB COc1ccc(-n2c(C)cn3c4c(=O)n(Cc5cccc(C)c5)c(=O)n(C)c4nc23)c(OC)c1 9829396 TZCFEYMAXNFIEG-UHFFFAOYSA-N 459.506 2.821 0 40 JFAB O=C(CN(Cc1ccco1)Cc1cccs1)N1CCN(S(=O)(=O)c2ccccc2)CC1 9883932 MZDJLVSCCYBVPN-UHFFFAOYSA-N 459.593 2.876 0 40 JFAB NC(=O)[C@@H]1CN(C(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c2ccccc2O1 9951969 OZMJORUIVBNZKA-QHCPKHFHSA-N 479.558 2.520 0 40 JFAB COc1ccccc1CNC(=O)[C@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)C(=O)O 9973663 SBVUKBAALQBTPD-YADHBBJMSA-N 477.469 2.847 0 40 JFAB CSc1nnc(SCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)s1 9980179 AFHLCWVBBKHEKH-UHFFFAOYSA-N 465.047 2.539 0 40 JFAB CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)c2ccc(-n3cnnn3)cc2)sc2c1CCCC2 10021369 NDJNBMIFTMCMOV-ZDUSSCGKSA-N 469.523 2.963 0 40 JFAB COC(=O)C1=C(C(=O)c2ccc(Br)cc2)[C@@H](c2cccc(OC)c2)n2nnnc2N1 10231983 LGXKMJJEFVJNHR-QGZVFWFLSA-N 470.283 2.769 0 40 JFAB Cc1cccc(-n2c(SCC(=O)N3CCN(c4ncccn4)CC3)nc3ccccc3c2=O)c1 11512933 TWACMAPHOVGEFH-UHFFFAOYSA-N 472.574 2.925 0 40 JFAB CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(CC)C(=S)N2Cc2ccc3c(c2)OCO3)cc1 12411894 VWHPFMCHQFZHDO-GOSISDBHSA-N 483.546 2.938 0 40 JFAB CC1CCN(C(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)c2)CC1 13062840 HPZPVFMGLKGNIV-IYBDPMFKSA-N 472.991 2.553 0 40 JFAB CC[C@@H](C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1ccccc1F 13502820 JZNVJYKVCDMQBU-FQEVSTJZSA-N 473.526 2.825 0 40 JFAB CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(C)C(=S)N2Cc2ccc(OC)cc2)cc1 13892645 NLGUHWMNRWBCKQ-IBGZPJMESA-N 455.536 2.828 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)NC[C@@H](c2cccs2)N2CCOCC2)c1 14157925 VZQLEUNQCLURKK-FQEVSTJZSA-N 465.641 2.890 0 40 JFAB Cc1c(C(=O)OCC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)oc2ccccc12 18954487 CFOIIZMSCOTTAE-UHFFFAOYSA-N 456.520 2.572 0 40 JFAB O=C(CCN1C(=O)NC2(CCCC2)C1=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 23717458 JATFXNBZROUDMF-UHFFFAOYSA-N 473.883 2.657 0 40 JFAB CN(Cc1ccc(OC(F)F)cc1)C(=O)CN1C(=O)N[C@](C)(c2cc(F)ccc2F)C1=O 23845058 SJZRBWRUYGCZIG-OAQYLSRUSA-N 453.392 2.992 0 40 JFAB C[C@H](NS(=O)(=O)c1ccccc1F)C(=O)N[C@H]1CCCc2c1cnn2Cc1ccccc1 24560975 YRQMMCZFNSSWFX-JXFKEZNVSA-N 456.543 2.931 0 40 JFAB Cc1cc(C)n2ncc(C(=O)N3CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)c2n1 24749149 XJRSXLCAJGMYBN-UHFFFAOYSA-N 467.473 2.512 0 40 JFAB COc1ccc(C(NCCc2c[nH]c3ccc(OC)cc23)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 25178421 MJMYWSQYNXPMEB-UHFFFAOYSA-N 462.506 2.779 0 40 JFAB COc1ccc([C@H](CNC(=O)c2cc(C3CC3)nc3c2c(C)nn3C)N2CCOCC2)cc1OC 25998823 KBVMVEPLLISKLZ-NRFANRHFSA-N 479.581 2.975 0 40 JFAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3N(C)S(C)(=O)=O)cc2)n1 30866394 GSBKUDOTNXMVCM-UHFFFAOYSA-N 489.579 2.542 0 40 JFAB COc1ccnc(N2CCC(C(=O)O[C@H](C(=O)N[C@@H]3CCOc4ccccc43)C(C)C)CC2)n1 31180634 TWFIIPNVJIVOEL-KNQAVFIVSA-N 468.554 2.909 0 40 JFAB Cc1ccc(C)c(Sc2ccc(NC(=O)CN3C(=O)N[C@@H](CC(=O)N4CCOCC4)C3=O)cc2)c1 32810265 HSCDMGKUFIGSLC-FQEVSTJZSA-N 496.589 2.562 0 40 JFAB CCN1CCN(S(=O)(=O)c2ccc(NC(=O)[C@@]34CCC(=O)N3c3ccccc3S4)cc2)CC1 32845064 NEHZAKMYILNCCP-QHCPKHFHSA-N 486.619 2.580 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1 33144995 MSHWEGUTFPYHRM-VZIOXZNFSA-N 494.569 2.911 0 40 JFAB NC(=O)c1c(SCC(=O)Nc2ccc(Br)cc2)sc2c(O)cc(=O)[nH]c12 40286914 OQOGXJLEJUGKLI-UHFFFAOYSA-N 454.327 2.887 0 40 JFAB CCN1CCN(CCNC(=O)[C@H]2CCCN(c3nc4c(-c5ccccc5)csc4c(=O)[nH]3)C2)CC1 49421233 SAABGSJOLSDXCY-FQEVSTJZSA-N 494.665 2.622 0 40 JFAB c1ccc(N2CCN(Cc3cc(CC4(NCc5cccc6c5OCO6)COC4)no3)CC2)cc1 67898448 UXDUIVPWMKAQEM-UHFFFAOYSA-N 462.550 2.827 0 40 JFAB biogenic,in-vitro COc1ccc2nnc(CCCC(=O)NCCn3ccc4ccc(Br)cc43)n2n1 95482687 UDAGLLXJOJXXMR-UHFFFAOYSA-N 457.332 2.989 0 40 JFAB CCS(=O)(=O)N1C[C@@H](C(=O)Nc2nnc(-c3ccc(OC)cc3)s2)Oc2ccccc21 225355070 BBFGKEDNVHEDIB-KRWDZBQOSA-N 460.537 2.770 0 40 JFAB CC(C)(C)NC(=O)[C@@H]1N(Cc2cccnc2)C(=O)[C@H]2[C@H](C(=O)Nc3ccccc3F)[C@@]3(C)C=C[C@]21O3 245229640 CHVLMVOAOQLBBG-WOSPUIJPSA-N 492.551 2.815 0 40 JFAB Cc1cc(C)nc(NCCC(=O)N2CCC[C@H]2c2ccnc3c(C(=O)NC4CCCC4)cnn23)n1 257219015 DFGNMEIZPFVOJM-FQEVSTJZSA-N 476.585 2.974 0 40 JFAB CN(C[C@@]1(O)CCN(c2cccc3nccn23)C1)C(=O)c1cccc(OCCN2CCCC2)c1 257280203 OJYDFWDQRMXVEF-SANMLTNESA-N 463.582 2.522 0 40 JFAB O=C(N[C@@H]1C[C@@H](Oc2cccc(F)c2)[C@H](O)[C@H]1N1CCN(c2ccccc2)CC1)c1cscn1 257338325 YWXIWYYEKBNVCV-AZOUXBGGSA-N 482.581 2.784 0 40 JFAB CC(=O)c1cccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2)c1 408658882 JDUZQEGYNCMWJP-ZCVTWQBDSA-N 458.470 2.996 0 40 JFAB CCOC(=O)C1CCN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)CC1 409004221 BFYGVFMYTVBMKM-UHFFFAOYSA-N 458.580 2.988 0 40 JFAB CC(C)CC(=O)Nc1cccc(CNC(=O)N2CCN(CC(=O)N3CCCC[C@H]3C)CC2)c1 518851011 VYBMJOPFKILQNK-HXUWFJFHSA-N 457.619 2.899 0 40 JFAB Cc1nc(CN2CC[C@@]3(CN(C(=O)c4csnn4)C[C@H]3c3cn(C(C)C)cn3)C2=O)cs1 585106429 FVFRJXYPNPJUCA-KKSFZXQISA-N 471.612 2.739 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCN2CC(=O)Nc3cc(-c4ccccc4)ccc3OC[C@@H]2C1 1772594587 NTUZLEPWHYIBGX-FQEVSTJZSA-N 482.562 2.664 0 40 JFAB NC(=O)c1c(NC(=O)COC(=O)c2ccccc2I)sc2c1CCC2 3282141 UYFOJFXCFPEOML-UHFFFAOYSA-N 470.288 2.736 0 40 JFAB Nc1nonc1-c1nc2ccccc2n1CC(=O)Nc1ccc(I)cc1 4063882 WEOFQWWZRLXFLR-UHFFFAOYSA-N 460.235 2.912 0 40 JFAB CCOCCCNS(=O)(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(C3CCCCC3)C2)cc1 8816447 GSCRFEXGGJMDHV-QGZVFWFLSA-N 451.589 2.511 0 40 JFAB COc1ccc(C(=O)O[C@H](C)C(=O)NCC2CCCCC2)cc1S(=O)(=O)N1CCCC1 8881502 WQGOZFHTJZEGLY-MRXNPFEDSA-N 452.573 2.722 0 40 JFAB CC(C)[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc2c(c1)OCCCO2 9050616 RBZCTFMHRJFNPR-QHCPKHFHSA-N 474.579 2.996 0 40 JFAB CCCN(C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccco1)[C@@H]1CCS(=O)(=O)C1 9120360 WTMNRQRFEGOADT-MRXNPFEDSA-N 475.592 2.556 0 40 JFAB CC(=O)N1CCCc2cc(S(=O)(=O)Nc3ccccc3C(=O)NC[C@H]3CCCO3)ccc21 9203170 ZICARHYESLUPND-GOSISDBHSA-N 457.552 2.695 0 40 JFAB CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)c2ccc(-n3cccn3)cc2)c(=O)[nH]c1=O 9244847 BHQGLWDGTZOMAA-UHFFFAOYSA-N 488.548 2.960 0 40 JFAB CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(C)C(=S)N2CCc2ccc(OC)cc2)cc1 9299662 OJEMUCGCLCPHLS-FQEVSTJZSA-N 469.563 2.871 0 40 JFAB C[C@@H](Sc1nnc(-c2ccncc2)n1C1CC1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 9728308 UTUCGQXRXFHGMN-QGZVFWFLSA-N 498.634 2.689 0 40 JFAB O=C(Nc1ccccc1)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)CC1 9813135 HDWXJKPTOCZYOK-UHFFFAOYSA-N 496.633 2.952 0 40 JFAB O=C(Cc1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1)NCCc1ccc(Cl)cc1 9860502 BXLMPPOEFORHJT-OALUTQOASA-N 464.012 2.922 0 40 JFAB CCOc1ccc(S(=O)(=O)N(CC)CC)cc1NC(=O)CCc1c(C)nc(SC)[nH]c1=O 10214349 HVNVHBGMKPESMD-UHFFFAOYSA-N 482.628 2.801 0 40 JFAB O=C(NC1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)CC1)c1ccccc1 10782641 VLYMNVOGTJNSKU-LJQANCHMSA-N 473.570 2.647 0 40 JFAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)Nc1cccc(S(N)(=O)=O)c1 11444427 XYKRBHYNZCHBBL-UHFFFAOYSA-N 467.862 2.885 0 40 JFAB CCOC(=O)C1=C(COC(=O)c2cc(Br)c(Br)s2)NC(=O)N[C@H]1C 12900029 ZPGYMYXGLGCWRJ-LURJTMIESA-N 482.150 2.948 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)CC2)cc1 12997014 YHPSHEDVMFOSPA-QGZVFWFLSA-N 475.567 2.634 0 40 JFAB O=C(CN1CCN(c2ccccc2Cl)CC1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 13061310 LIFNYKVTQPBLEN-UHFFFAOYSA-N 463.003 2.885 0 40 JFAB CCOc1ccc(NC(=O)N2CCC(NC(=O)[C@@H](Cc3ccccc3OC)NC(C)=O)CC2)cc1 13085281 ZEJGDPQMQMTJDS-HSZRJFAPSA-N 482.581 2.954 0 40 JFAB COc1cc(C[C@@H](NC(C)=O)C(=O)NC2CCN(C(=O)Nc3ccc(C)cc3)CC2)cc(OC)c1 13085500 GZKNZAMDSOYCFT-XMMPIXPASA-N 482.581 2.872 0 40 JFAB CCOc1ccc([C@@H](C(=O)NCc2ccco2)N(CCOC)C(=O)Cn2nnc3ccccc32)cc1 13502477 AUKQLNKEQSYMPZ-VWLOTQADSA-N 491.548 2.956 0 40 JFAB O=C(Cn1c(=O)n2nc(-c3cccs3)nc2c2c3c(sc21)CCCC3)N1CCOCC1 13692797 ARTMSDHKHGXXCD-UHFFFAOYSA-N 455.565 2.572 0 40 JFAB Cc1noc(C)c1COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 16680121 COEVCOSEZDYVKP-UHFFFAOYSA-N 450.513 2.597 0 40 JFAB CCCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3sc4c(c3C(N)=O)CCC4)nnc12 16872644 PVPVILOAXUTTIV-UHFFFAOYSA-N 482.591 2.834 0 40 JFAB Cc1ccc(C)c(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2ccccc2)c1 17026662 ABSQZCJKOQDZQW-UHFFFAOYSA-N 462.535 2.582 0 40 JFAB CCN1CCN(C(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)CC1 19899319 OUWPBKQECTZOCK-UHFFFAOYSA-N 475.611 2.680 0 40 JFAB CCOc1ccccc1Nc1nc(N)nc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)n1 19944562 QNZGWNVLDCYSFP-UHFFFAOYSA-N 463.542 2.643 0 40 JFAB COc1ccc(CNC(=O)CN(c2ccccc2Br)S(C)(=O)=O)cc1OC 20108582 OUTBHBLRZQHJDO-UHFFFAOYSA-N 457.346 2.549 0 40 JFAB COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1Br 20461667 USPKIGXGQAMYIO-UHFFFAOYSA-N 499.368 2.849 0 40 JFAB C[C@H]1CCN(C(=O)c2ccc(S(=O)(=O)N[C@H]3CCS(=O)(=O)C3)cc2)c2ccccc2S1 21491163 SBXZIVOZYPSVDV-RDJZCZTQSA-N 480.633 2.683 0 40 JFAB C[C@@H](c1nc(O)c2ccccc2n1)N1CCN(S(=O)(=O)c2ccc(-n3cccn3)cc2)CC1 22053208 OERLMOWQSLSEPI-KRWDZBQOSA-N 464.551 2.589 0 40 JFAB O=C(CSc1nc(=O)n(CCCN2CCOCC2)c2c1CCC2)Nc1cccc(Cl)c1 22908976 ULGDRVLNGHDBGL-UHFFFAOYSA-N 463.003 2.839 0 40 JFAB CC(C)NS(=O)(=O)c1cccc(CNC(=O)COc2ccc(Br)cc2F)c1 23111597 ILRVMDNKSLWABZ-UHFFFAOYSA-N 459.337 2.970 0 40 JFAB O=C([C@H](Sc1nc(C2CC2)nc2c1c(=O)nc(O)n2C1CC1)c1ccccc1)N1CCOCC1 23563168 JJCVWSIDUZHCOQ-GOSISDBHSA-N 479.562 2.797 0 40 JFAB CC(C)(C)NS(=O)(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)nc1 24528157 IVWUPXAOQOOVSQ-UHFFFAOYSA-N 492.667 2.548 0 40 JFAB COc1cn(-c2ccccc2)nc1C(=O)N1CCN(Cc2nc(-c3cccs3)no2)CC1 25265130 IUTDCDMDOJGHPR-UHFFFAOYSA-N 450.524 2.950 0 40 JFAB CCN1CCN(Cc2ccccc2CNC(=O)[C@H](CCSC)NC(=O)c2ccccc2)CC1 32921832 DMEWQJNVRHKVEE-DEOSSOPVSA-N 468.667 2.992 0 40 JFAB O=C(c1ccc2c(c1)OCO2)N1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1 34802335 IHSKMGBNKNKQBZ-UHFFFAOYSA-N 452.536 2.550 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(F)c3)c(=O)n2[C@H]1c1ccc(OC)cc1OC 59306083 DWKUBUAQGKTNHC-AFHVAHMMSA-N 482.533 2.955 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O 102932540 QKLSEZXEBAPJFN-RTBURBONSA-N 489.594 2.540 0 40 JFAB Cc1ccccc1NC(=O)[C@@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C/c3cnn(C)c3C)c(=O)n12 105417601 UIHMXPHIHFNKRK-GLZUTBMJSA-N 499.596 2.675 0 40 JFAB CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1 108936367 ZPBVMYRKUNMFOZ-IBGZPJMESA-N 485.566 2.509 0 40 JFAB COc1ccc([C@@H](C)NC(=O)CCc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)cc1 222845800 ZZSXDKBNHJOSKF-QGZVFWFLSA-N 462.568 2.535 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 222854971 YCGCZMAVEIEEDN-GOSISDBHSA-N 489.638 2.922 0 40 JFAB CCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(C)(=O)=O 223399654 ULVRWRAEARVAIP-OAQYLSRUSA-N 466.003 2.828 0 40 JFAB CC[C@H](Oc1cccc(C)c1C)C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 224476331 KLNQOUAXLHUNEY-QFIPXVFZSA-N 476.595 2.677 0 40 JFAB Cc1ccc2c(c1)N(S(C)(=O)=O)C[C@@H](C(=O)NCc1ccccc1CN1CCCCC1)O2 224838105 PPQRPHDXFUJEDM-QHCPKHFHSA-N 457.596 2.824 0 40 JFAB COc1cccc(-c2noc(CNS(=O)(=O)c3nnc(NC(=O)c4cccc(C)c4)s3)n2)c1 225158477 BPLJJUZWSDIPSF-UHFFFAOYSA-N 486.535 2.636 0 40 JFAB Cn1nccc1CCC(=O)N1CCC[C@](COc2cccc(Cl)c2)(CC(=O)N2CCOCC2)C1 257200141 ACEALEXMCMPBRK-VWLOTQADSA-N 489.016 2.943 0 40 JFAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 261099002 VRKXLLFEMVLFBO-ROUUACIJSA-N 493.601 2.932 0 40 JFAB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccncc3)c(=O)n2[C@@H]1c1ccccc1OC 409103023 CNOBRVHZVUVELC-GFCAVMEOSA-N 462.575 2.507 0 40 JFAB O=C(Nc1cccc(Cn2nc3ccccn3c2=O)c1)[C@H]1CCCN(C(=O)c2ccc3n[nH]cc3c2)C1 510816048 NKNFZJNUVWHBMZ-FQEVSTJZSA-N 495.543 2.912 0 40 JFAB CC(=O)Nc1ccc(/C=c2\sc3nnc(CCC(=O)Nc4ccccc4Cl)n3c2=O)cc1 1624126 GMFKWGHTOCXOHC-PDGQHHTCSA-N 467.938 2.882 0 40 JFAB CCCOc1c(OC)cccc1[C@@H]1C(C(=O)OC)=C(C)N=c2s/c(=C\c3ccco3)c(=O)n21 2177397 VQAGSMQFQTXPHS-MTGKDYNDSA-N 468.531 2.799 0 40 JFAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)CSc2nnc3c(n2)[nH]c2ccccc23)c1 3246053 RGBXCHXRGMVNMQ-UHFFFAOYSA-N 451.464 2.810 0 40 JFAB COc1cc(NC(=O)c2ccco2)c(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cc1OC 3404420 PXNSVFYBYXVCCW-UHFFFAOYSA-N 482.445 2.751 0 40 JFAB O=C1COc2ccc(C(=O)COC(=O)c3cccc(S(=O)(=O)Nc4ccc(F)cc4)c3)cc2N1 3525683 XTXTUMJVHYNXRO-UHFFFAOYSA-N 484.461 2.997 0 40 JFAB CCN(CC)CCN(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C(=S)NCCCN1CCOCC1 6193275 NTXHRUKTQBTIIV-UHFFFAOYSA-N 487.714 2.886 0 40 JFAB COc1ccc(CCn2c(=O)[nH]c(O)c([C@H]3c4[nH]c5ccccc5c4CCN3C)c2=O)cc1OC 8789933 SKGUHZWOMLFPQG-QHCPKHFHSA-N 476.533 2.561 0 40 JFAB biogenic CCn1c(=O)c2ccccc2n(CC(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)c1=O 8900066 XYBALIJMKXRUCI-UHFFFAOYSA-N 458.522 2.807 0 40 JFAB CCCn1c(CCC(=O)Nc2ccc3c(c2)OCCCO3)nc2cc(S(N)(=O)=O)ccc21 9219936 BVXXHYQNQAMPAI-UHFFFAOYSA-N 458.540 2.826 0 40 JFAB Cc1[nH]c2ccccc2c1C(=O)C(=O)N1CCN(c2ncnc3c2nnn3-c2cccc(F)c2)CC1 9849345 PRMIHMXZCFMAGF-UHFFFAOYSA-N 484.495 2.671 0 40 JFAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(S(=O)(=O)N(C)C)CC3)cc2)c(C)c1 10364704 IZXCBMHZWSDGCI-UHFFFAOYSA-N 494.639 2.561 0 40 JFAB Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)NCc1ccc(CS(N)(=O)=O)cc1 10707170 JUMMEEIQDYJPSP-UHFFFAOYSA-N 494.495 2.796 0 40 JFAB COc1cc(NC(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2Cl)cc(OC)c1OC 12004176 XEEQSILFXGUYNC-UHFFFAOYSA-N 454.888 2.685 0 40 JFAB COc1cccc2s/c(=N/C(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)n(C)c12 12354610 BTVQZXSSLLLVOG-FMQUCBEESA-N 451.595 2.838 0 40 JFAB COc1cc(-c2nc(C)c(C(=O)N3CCN(c4ncccn4)CC3)s2)cc(OC)c1OC 12408190 XJESMHKKEYYJFZ-UHFFFAOYSA-N 455.540 2.897 0 40 JFAB CCN1CCN(S(=O)(=O)c2ccc(NC(=O)COc3ccc(F)cc3Cl)cc2)CC1 12779989 ZHNYJCKBWHFNQV-UHFFFAOYSA-N 455.939 2.823 0 40 JFAB Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C(=O)NCCc1nnc2ccccn12 12822185 CSWGKAOKUYXZGR-UHFFFAOYSA-N 453.499 2.950 0 40 JFAB C[C@@H](SCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C(=O)NCc1nnc2ccccn12 12844521 BRDJMYOTKSWKKX-GFCCVEGCSA-N 454.581 2.844 0 40 JFAB Cc1cc(Br)ccc1NC(=O)CNC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1 12907445 UAQCWZXBMYSUMO-UHFFFAOYSA-N 480.384 2.911 0 40 JFAB COc1ccc(NC(=O)c2ccc(Cn3cc(S(=O)(=O)N4CCCC4)ccc3=O)cc2)cc1 12934034 VSZQVZDRZDOVKZ-UHFFFAOYSA-N 467.547 2.942 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)N3CCC(C(=O)O)(c4ccccc4)CC3)c2)C[C@H](C)O1 12979786 JHWHZEUBAADQJK-OALUTQOASA-N 486.590 2.743 0 40 JFAB CC(C)(C)c1nn(CN2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)c(=S)[nH]1 14206222 BVALTKPHWNTZJR-UHFFFAOYSA-N 474.450 2.965 0 40 JFAB CCCn1nc(C(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)c2ccccc2c1=O 14240127 XEJOUMBSSPWFPV-UHFFFAOYSA-N 468.579 2.911 0 40 JFAB CCOC(=O)C1=C(CSc2nnnn2-c2c(C)cccc2C)NC(=O)N[C@H]1c1ccco1 15520712 MWQGVHJYWDTLEO-KRWDZBQOSA-N 454.512 2.836 0 40 JFAB CC(=O)c1cccc(NC(=O)CSc2nnc(Cc3c(C)nc4c(C)cccn4c3=O)n2C)c1 15859270 SADZBVNWBFGYGQ-UHFFFAOYSA-N 476.562 2.964 0 40 JFAB COC(=O)[C@@]1(c2ccccc2)N[C@@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]21 19592407 BYCNFUAPZHZIRN-GIRPNKPCSA-N 486.480 2.640 0 40 JFAB COc1ccc(CNC(=O)c2c(N)n(CCCN3CCOCC3)c3nc4ccccc4nc23)cc1 20358206 XZHKFDZGYOLWDS-UHFFFAOYSA-N 474.565 2.828 0 40 JFAB C[C@@H]1Cc2cc(C(=O)NCCN3CCOCC3)ccc2N1S(=O)(=O)c1ccc(Cl)cc1 20448805 WXTQCPJATPBECS-MRXNPFEDSA-N 463.987 2.542 0 40 JFAB CCCN(CC(=O)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1)Cc1nnc(-c2cccs2)o1 21582573 VRNHEUNISOQEKD-QGZVFWFLSA-N 466.629 2.968 0 40 JFAB CCN(Cc1ccc(Cl)s1)C(=O)[C@@H](CCS(C)(=O)=O)N1C(=O)c2ccccc2C1=O 21598563 PLGBYQXTMMHGHK-MRXNPFEDSA-N 468.984 2.850 0 40 JFAB C[C@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccc(N2CCOCC2)nc1 22994856 SYJUGAVTFDOMIR-LBPRGKRZSA-N 459.355 2.531 0 40 JFAB O=C(NCC(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccc(Br)o1 23408928 DIAXPTBCAFTMSD-UHFFFAOYSA-N 461.238 2.535 0 40 JFAB O=C(CN1CCC2(CC1)N=C(c1ccccc1)C(=O)N2)Nc1ccc(Br)cc1F 35430727 HPTAZEOTUSFQET-UHFFFAOYSA-N 459.319 2.938 0 40 JFAB COC(=O)C1=C(CN2CCN(c3cccc(OC)c3)CC2)NC(=O)N[C@@H]1c1cccc(Cl)c1 57415092 GYBNERMLSAOXQY-JOCHJYFZSA-N 470.957 2.952 0 40 JFAB CSCC[C@@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)CC1)C(=O)O 101381861 YNASOJLSRJDWOC-XDNAFOTISA-N 487.663 2.781 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O 222485004 FCXOCLFPFMLZGD-QGZVFWFLSA-N 481.565 2.983 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 222504596 DOHUIQDLJYYLPG-KRWDZBQOSA-N 466.003 2.886 0 40 JFAB CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 223473689 PLFKGXZHUSNWQO-JOCHJYFZSA-N 459.612 2.665 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 223716174 AGGBFZHITTUCAJ-QGZVFWFLSA-N 466.003 2.822 0 40 JFAB CC[C@H](C(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1ccc(OC)cc1)S(C)(=O)=O 223881455 BGGWRFVMCIKZDX-MGPUTAFESA-N 468.597 2.521 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 224365831 QKSWXGFYOBUACJ-NRFANRHFSA-N 463.575 2.844 0 40 JFAB COc1ccc(CN(C(=O)CN(c2ccccc2C)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)cc1 224463158 GJVCBIPWDVIIIS-FQEVSTJZSA-N 489.638 2.959 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 225423724 HVXFQOGWFCAMAZ-HNNXBMFYSA-N 469.966 2.717 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(c4ccccc4OC)CC3)C2)cc1 408562075 XQDKIFXCSMXYIK-FQEVSTJZSA-N 487.622 2.843 0 40 JFAB Cc1cccc(N2CCN(C(=O)COc3ccc(S(=O)(=O)NCC(C)C)cc3)CC2)c1C 408596338 UIUDMKRUQGAFQF-UHFFFAOYSA-N 459.612 2.965 0 40 JFAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1 408625250 RPOSOQZKCIMRBE-MRXNPFEDSA-N 451.976 2.754 0 40 JFAB COc1cccc(C(=O)Oc2ccc(C(=O)COC(=O)[C@H]3[C@H]4C(=O)O[C@H]5C[C@H]3C[C@@H]54)cc2)c1 408653858 FMNANEJYUNVLIH-AFDQJQDHSA-N 450.443 2.838 0 40 JFAB CC(=O)N1CCN(Cc2cccc(OCCN(C)C)c2)C[C@@](O)(COc2ccc(C)c(C)c2)C1 585283535 RPMXBKKPWYRYOE-MHZLTWQESA-N 469.626 2.718 0 40 JFAB CC(=O)N1CCN(CC2(O)CCN(c3ccc(C)cc3)CC2)C[C@@](O)(COc2cc(C)cc(C)c2)C1 585287300 MGUIHPUAPJNBML-LJAQVGFWSA-N 495.664 2.917 0 40 JFAB CCOC(=O)c1c(NC(=O)CN2C(=O)N[C@@]3(CCOc4ccccc43)C2=O)sc(C)c1C 3263014 IHRHEWLYQBNVHY-JOCHJYFZSA-N 457.508 2.710 0 40 JFAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccncc2)ccc1N1CCOCC1 8685541 VHNHYNXZRIKXDA-UHFFFAOYSA-N 468.535 2.980 0 40 JFAB COc1ccc(NC(=O)CCNC(=O)N2CCN(C(=O)c3c[nH]c4ccccc34)CC2)cc1OC 9053292 KLGQYNDQQWPJRZ-UHFFFAOYSA-N 479.537 2.681 0 40 JFAB O=C(CCNC(=O)c1ccco1)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 9715744 DEUMBOLPKFSHBT-UHFFFAOYSA-N 471.491 2.610 0 40 JFAB O=C1CC[C@@]2(C(=O)OCc3cc(=O)oc4cc(O)ccc34)N1c1ccccc1C(=O)N2C1CC1 10213216 ONXDWKXBGWJIFW-VWLOTQADSA-N 460.442 2.683 0 40 JFAB CCCNC(=O)[C@@H](C)Sc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cn1 12807342 SQQWNVYAKJVNNG-GOSISDBHSA-N 462.641 2.595 0 40 JFAB Cc1cccc(C)c1NC(=O)CN(C)S(=O)(=O)c1ccc(C(=O)NCC(F)(F)F)cc1 13040086 MMIONCNTZLBHFU-UHFFFAOYSA-N 457.474 2.855 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nc(-c4cccs4)n[nH]3)CC2)c(C)c1 13063632 LIUZKYFBHGPISE-UHFFFAOYSA-N 477.637 2.775 0 40 JFAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C[C@@H](O)COCc3cccs3)CC2)c1C 13146089 BASCQTZMKLKQTP-HXUWFJFHSA-N 452.642 2.866 0 40 JFAB COc1ccc(N([C@@H](C)C(=O)Nc2ccccc2C(=O)N2CCOCC2)S(C)(=O)=O)cc1Cl 13682209 QTTYJMINFPMTOY-HNNXBMFYSA-N 495.985 2.614 0 40 JFAB COc1ccc(CCNC(=O)CSc2nnc3nc(O)cc(-c4ccccc4)n23)cc1OC 15881781 VLJVITWANQJGRW-UHFFFAOYSA-N 465.535 2.965 0 40 JFAB O=C(NNS(=O)(=O)c1ccc2c(c1)CCC2)c1ccc(Cn2nnc(-c3ccccc3)n2)cc1 16151225 MOVKLYXEQHNZSN-UHFFFAOYSA-N 474.546 2.500 0 40 JFAB O=C(COC(=O)CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O)NCCCSc1ccccc1 19352202 OKYSTXUYENIXLE-VWLOTQADSA-N 481.574 2.612 0 40 JFAB COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCc4ccccc4C3)cc2c1 19563416 PSVMHCYVEMPIHV-XUZZJYLKSA-N 472.549 2.850 0 40 JFAB CC(=O)Nc1cccc(-n2nnnc2SCc2cc(=O)n3cc(Br)ccc3n2)c1 23073210 UQHCZVOHWLNEKY-UHFFFAOYSA-N 472.328 2.683 0 40 JFAB COc1ccc(NC(=O)c2sc3nc(N4CCOCC4)c4c(c3c2N)CCN(C)C4)c(OC)c1 31809885 JDFVILXQAFEFBH-UHFFFAOYSA-N 483.594 2.973 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(O)c(OC)c3)c(=O)n2[C@H]1c1ccccc1 33409616 NQHQRDFLGWCIIU-YMFQVDJJSA-N 480.542 2.521 0 40 JFAB O=C(NC[C@H]1COc2ccccc2O1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 36047462 OLSVXKKPRKEKAW-WBVHZDCISA-N 450.944 2.697 0 40 JFAB O=C(CN(Cc1cccs1)C[C@H]1CCCO1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 57286406 BFBRCHFJZPKGEB-GOSISDBHSA-N 498.070 2.916 0 40 JFAB COc1cccc(CNC(=O)Cn2c(=O)n(CCc3cccs3)c(=O)c3sccc32)c1 57494021 AAACCXUPCSFPAA-UHFFFAOYSA-N 455.561 2.854 0 40 JFAB CC(=O)Nc1ccc2c(COC(=O)CCN3C(=O)[C@H](C)Oc4ccccc43)cc(=O)oc2c1 57713396 KPQGZMXHXQBBSB-AWEZNQCLSA-N 450.447 2.999 0 40 JFAB CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@H](C)N2CCN(c3ccccc3O)CC2)ccc1C 58160438 LAFKCEPBJVJKJM-IBGZPJMESA-N 474.627 2.880 0 40 JFAB CCOc1cc([C@H]2NC(=O)NC(CN3CCN(c4ccccc4F)CC3)=C2C(=O)OC)ccc1O 67285734 ADGOBXYHMHFMEG-HSZRJFAPSA-N 484.528 2.533 0 40 JFAB Cn1c(-c2cccc(NC(=O)c3cc(S(=O)(=O)N4CCOCC4)c[nH]3)c2)nc2ccccc21 70008861 OFLLYJLFKFPKEC-UHFFFAOYSA-N 465.535 2.842 0 40 JFAB O=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)N1CCN(C(=O)Nc2ccccc2)CC1 96923347 CMOYGGQSNKECIF-UHFFFAOYSA-N 455.990 2.834 0 40 JFAB O=C(c1ccc(F)cc1)N1CCN(C(=O)c2nnn3c2CO[C@@H](c2ccc(Cl)cc2)C3)CC1 97151681 FNCBQFYZWVFKHP-HXUWFJFHSA-N 469.904 2.940 0 40 JFAB CCCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(CC(=O)N3CCCC3)cc2)cc1 222723217 PESKEBKTLKYTLY-UHFFFAOYSA-N 473.595 2.947 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 223651843 FABDFIMSUDVDAX-HXUWFJFHSA-N 459.612 2.931 0 40 JFAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 224539930 NHAXEQSFXMGHSC-QHCPKHFHSA-N 488.654 2.879 0 40 JFAB C[C@H](NC(=O)COC(=O)CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)c1ccc(Br)cc1 245228156 HKUOFAICXHQQDX-IAOVAPTHSA-N 463.328 2.511 0 40 JFAB 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C[C@@H](C(=O)Nc1ccc2c(c1)OCCO2)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 9415688 FKKKUQDEXRUGEV-HNNXBMFYSA-N 453.495 2.864 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)Cn1cnc2cc(F)ccc2c1=O 9416561 SFWVBNUDFYAWHV-UHFFFAOYSA-N 488.541 2.748 0 40 JFAB Cc1cccc(NC(=O)CSc2nc(N)c(NC(=O)c3ccc(Br)o3)c(=O)[nH]2)c1 9518232 KHENOVBNJHFISU-UHFFFAOYSA-N 478.328 2.999 0 40 JFAB Cc1cccc(-c2nc3scc(CCNC(=O)C(=O)Nc4ccc5c(c4)OCCO5)n3n2)c1 9569099 JGPBCZRJIVWVGH-UHFFFAOYSA-N 463.519 2.835 0 40 JFAB C[C@H](O)[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)OCC(=O)c1c[nH]c2ccccc12 9580687 AXHUUGHNAHTQKL-WNSKOXEYSA-N 466.515 2.775 0 40 JFAB CCN(C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C[C@@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1 9612574 VBMHNQIQNXJSOH-MSOLQXFVSA-N 499.058 2.905 0 40 JFAB COc1ccc(/C=C/C(=O)N[C@H](C)C(=O)OCc2cc(=O)n3cc(Br)ccc3n2)cc1 9634169 ALVQHMNMQKPREX-AZWQULSGSA-N 486.322 2.727 0 40 JFAB Cn1c(=O)c2c(nc3n2CC(c2ccc(F)cc2)=NN3Cc2ccc(Br)cc2)n(C)c1=O 9707557 QWGZUIVVOXVZLZ-UHFFFAOYSA-N 497.328 2.760 0 40 JFAB 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CC(=O)Nc1ccc(NC(=O)CSC(=S)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1 113481921 LRJLOLCCBRVZIL-HOTGVXAUSA-N 456.593 2.883 0 40 JFAB CNS(=O)(=O)c1ccc(C)c(NC(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1 222890341 NZWHCALWTBUENL-UHFFFAOYSA-N 479.624 2.649 0 40 JFAB C[C@H](NC(=O)C1CCN(S(=O)(=O)CCCc2ccccc2)CC1)c1ccc(S(C)(=O)=O)cc1 223859880 MPJFDIWSLHTENA-IBGZPJMESA-N 492.663 2.942 0 40 JFAB CNC(=O)c1cc(C)nc(C2(C)CCN(C(=O)C3(Cc4ccccc4)CCN(C)CC3)CC2)n1 257211708 CAANPUUJKPRHFO-UHFFFAOYSA-N 463.626 2.979 0 40 JFAB O[C@@]1(CN2CCN(c3ccccc3)CC2)CCN(Cc2ccc(OCCn3cccn3)cc2)C1 257340229 ZFDNVPGVYFVORX-HHHXNRCGSA-N 461.610 2.721 0 40 JFAB CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 261002283 RUOHXDJGHVXRBJ-RTWAWAEBSA-N 488.654 2.674 0 40 JFAB CC(=O)c1cccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(C(=O)OC(C)C)cc3)C2)c1 408654122 JPGLTAWHNARSPK-IBGZPJMESA-N 466.490 2.989 0 40 JFAB COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)cc1OC 409146425 STHCPNHVRZKTJC-UHFFFAOYSA-N 498.601 2.963 0 40 JFAB NC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)c(F)c3F)C2=O)cc1 409212058 LRFUZXGDJFIVQO-AUWJEWJLSA-N 465.409 2.643 0 40 JFAB O=C(C[C@@H]1OC[C@H]2CN(c3ncccc3C(=O)N3CCCC3)CC[C@@H]12)N1CCC2(CCOC2)CC1 585109416 NVDOLVQRUZFULX-XPNTWCBSSA-N 482.625 2.578 0 40 JFAB CNC(=O)[C@@H]1CN(CCc2ccccc2)CCN1C(=O)c1cccc(Nc2nc(C)cc(C)n2)c1 585261942 CKEBJXDYRVUCEF-DEOSSOPVSA-N 472.593 2.952 0 40 JFAB Cc1noc(C)c1C(=O)N1CCN2CC(=O)Nc3cc(-c4cccnc4F)ccc3OC[C@H]2C1 1772594630 RILCBFDUZAPSTP-QGZVFWFLSA-N 465.485 2.650 0 40 JFAB CS(=O)(=O)N1CCN(c2ccc(NC(=O)c3ccccc3I)cc2)CC1 1262259 OETVQJQXMSIFPX-UHFFFAOYSA-N 485.347 2.625 0 40 JFAB CC[C@@H](C(=O)NCc1ccccc1)N(Cc1ccccc1)C(=O)c1snc(C(N)=O)c1N 6631865 VQJPNFWLYFVDNW-KRWDZBQOSA-N 451.552 2.562 0 40 JFAB CCOC(=O)Cn1nnnc1CN(Cc1ccc(OC)cc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 8582546 RIYPLBSWURLYAK-UHFFFAOYSA-N 490.564 2.906 0 40 JFAB O=c1[nH]c2cc3c(cc2cc1CN(C[C@H]1CCCO1)S(=O)(=O)c1ccccc1)OCCO3 8649074 VMGMGPVPZKBODE-GOSISDBHSA-N 456.520 2.669 0 40 JFAB COCCNC(=O)[C@@H](c1ccccc1C)N(C(=O)Cn1nnc2ccccc21)c1cccnc1 8678314 UXJIBAOCKSHNQY-XMMPIXPASA-N 458.522 2.672 0 40 JFAB COc1ccc(S(=O)(=O)NC[C@@H](c2cccnc2)S(=O)(=O)c2ccc(C)cc2)cc1OC 8718000 KXKDYLXZWRGSPS-QFIPXVFZSA-N 476.576 2.901 0 40 JFAB COc1ccc(-c2nnc3ccc(SCC(=O)NCc4ccc5c(c4)OCO5)nn23)cc1OC 9415527 YHGKJABRXQCPIB-UHFFFAOYSA-N 479.518 2.946 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nnc(C4CC4)n3C3CC3)CC2)cc1 9448245 ZFPNPRQHIBRFGX-UHFFFAOYSA-N 491.639 2.514 0 40 JFAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)ccc1Cl 9509729 SMVDCSZLFZUJIP-UHFFFAOYSA-N 474.004 2.873 0 40 JFAB COc1ccc(C(=O)Nc2ccc3c(c2)NC(=O)[C@@H](C)O3)cc1S(=O)(=O)NCCc1ccccn1 9547691 LQWDVMZGXOQNKS-OAHLLOKOSA-N 496.545 2.583 0 40 JFAB O=C(NCCc1csc2nc(-c3ccc(F)cc3)nn12)C(=O)Nc1ccc2c(c1)OCO2 9569013 KYFACJKQYADEBT-UHFFFAOYSA-N 453.455 2.623 0 40 JFAB CC(C)Cc1nc2oc3c(=O)n(CC(=O)NC[C@H]4CCCO4)cnc3c2c2c1COC(C)(C)C2 12325171 RWWAKCIEXNAIED-OAHLLOKOSA-N 468.554 2.883 0 40 JFAB Cn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)nnc1-c1ccccc1 12533179 RGJDBNZRGNELCN-UHFFFAOYSA-N 492.026 2.761 0 40 JFAB C[C@H]1Cc2cc(C(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)ccc2N1S(C)(=O)=O 12569289 VQCKLACPDZRNPL-INIZCTEOSA-N 477.608 2.824 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)N[C@H](c3cccc(F)c3)c3nccn3C)cc2)C[C@@H](C)O1 12629747 UVGVJDJXLMKSHT-HYFFOGBASA-N 486.569 2.877 0 40 JFAB Cc1ccc(NC(=O)COC(=O)c2cc(Br)ccc2O)cc1S(=O)(=O)N(C)C 12648958 CPBVWLXEANXPOP-UHFFFAOYSA-N 471.329 2.509 0 40 JFAB C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)NCCc3cc(Cl)c4c(c3)OCCO4)cc2)C[C@@H](C)O1 12751143 XLDVOEBZDCNWGL-HZPDHXFCSA-N 494.997 2.882 0 40 JFAB CN(C(=O)CSCc1nc2scc(-c3cccs3)c2c(=O)[nH]1)[C@H]1CCS(=O)(=O)C1 12752287 JDWZDRUQMFNYFP-NSHDSACASA-N 469.635 2.592 0 40 JFAB CCCN(CC(=O)Nc1ccc(S(N)(=O)=O)cc1)[C@H](C)C(=O)Nc1cccc(Cl)c1 13129605 LRGKFLNJQPOMAZ-CQSZACIVSA-N 452.964 2.665 0 40 JFAB NC(=O)c1ccsc1NC(=O)CSc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2o1 14017128 CCUNIMKNBRJFIU-UHFFFAOYSA-N 480.593 2.894 0 40 JFAB CC(=O)NCc1ccc(S(=O)(=O)N2CCN(Cc3ccc(Br)s3)CC2)cc1 14229980 SRVRLNMEPAWJII-UHFFFAOYSA-N 472.430 2.653 0 40 JFAB COc1ccccc1NC(=O)[C@@H](C)OC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 14245000 RHTCUJGWINKFLC-CYBMUJFWSA-N 492.458 2.939 0 40 JFAB CC(=O)c1cccc(NC(=O)CSc2nnc(Cc3c(C)nc4ccc(C)cn4c3=O)n2C)c1 15859211 CIGHXKJBHOPYNA-UHFFFAOYSA-N 476.562 2.964 0 40 JFAB CCCCc1ccc(N2C(=O)[C@@H]3[C@H](CC(N)=O)N[C@]4(C(=O)Nc5c(Cl)cc(C)cc54)[C@@H]3C2=O)cc1 15956633 RPMGTRBJSCHNNU-PTNLABRWSA-N 494.979 2.791 0 40 JFAB biogenic CCN(CC)S(=O)(=O)c1cc(C)c(C)c(NC(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)c1 18092698 VLQKYOCLKRGQQA-MRXNPFEDSA-N 457.552 2.957 0 40 JFAB COc1ccc(Cl)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)NCc1ccncc1 20009498 HALTYMVAZWGPRH-LJQANCHMSA-N 459.955 2.950 0 40 JFAB CCn1c(O)c(C(=O)C[C@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c(=O)n(CC)c1=S 20113017 SSJHCWAKCASLJG-ZDUSSCGKSA-N 461.540 2.664 0 40 JFAB biogenic O=C(CCN1C(=O)c2ccc(Br)cc2C1=O)Nc1ccc(N2CCOCC2)cc1 22563059 DRSCOYCFHGHIQR-UHFFFAOYSA-N 458.312 2.911 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)c3nn(CC(C)C)c(=O)c4ccccc34)CC2)cc1 23882088 LKNTTYLURCGGCX-UHFFFAOYSA-N 482.606 2.898 0 40 JFAB O=C(c1cccs1)N1CCN(C(=O)c2ccccc2S[C@H]2CCS(=O)(=O)C2)CC1 25610565 ZGWUDDQRXJEXOO-HNNXBMFYSA-N 450.607 2.626 0 40 JFAB CCc1cccc(NC(=O)CSc2nnc([C@@H](CC)N(C)C)n2CCN2CCOCC2)c1 29594759 SRBLCLVKKHLKOO-HXUWFJFHSA-N 460.648 2.916 0 40 JFAB CCOC(=O)C1=C(CN[C@H](C)c2ccc(S(C)(=O)=O)cc2)NC(=O)N[C@@H]1c1ccccc1 32797375 MYPFRQODBGJRQF-QVKFZJNVSA-N 457.552 2.612 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1cc(Br)cc(C(=O)O)c1F 32815172 WTIZJCQEJBKRMO-UHFFFAOYSA-N 492.275 2.891 0 40 JFAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OCC#N)c(Br)c3)C2=O)o1 33676286 KQJZAETXORYHSV-ZROIWOOFSA-N 460.240 2.824 0 40 JFAB O=C(O)CCn1cc([C@H](C(=O)O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccc(F)cc21 36354946 HEIPHFZROJLNAD-XMMPIXPASA-N 483.496 2.927 0 40 JFAB Cc1ccc(Cn2nc(C)c(NC(=O)[C@H]3C[C@@H](c4ccco4)NS(=O)(=O)N3C)c2C)cc1 57730400 XELMHQAQYPIAKW-RBUKOAKNSA-N 457.556 2.668 0 40 JFAB C[C@@H](N[C@H](C)c1ccc(F)c(F)c1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 58160765 QXIQHUKZDAINDY-HUUCEWRRSA-N 453.511 2.664 0 40 JFAB COc1ccc(CNC(=O)Cn2c(C)cc(C)c(S(=O)(=O)c3ccccc3)c2=O)cc1OC 67255267 SYMJYAXEQPTICF-UHFFFAOYSA-N 470.547 2.632 0 40 JFAB O=C(c1ccc(F)cc1Cl)N1CCN(C(=O)c2nnn3c2CO[C@@H](c2ccccc2)C3)CC1 97151861 HAIPHASICPMTHV-HXUWFJFHSA-N 469.904 2.940 0 40 JFAB CCc1ccccc1N(CC(=O)N(Cc1cccc(C)c1)[C@@H](CC)C(=O)NC)S(C)(=O)=O 223028988 JETPGTSYGLHCHR-NRFANRHFSA-N 459.612 2.877 0 40 JFAB O=C(O)c1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)cc1 223154031 VZWHQLQAHCAWMJ-PKTZIBPZSA-N 477.590 2.875 0 40 JFAB COc1ccc(OC[C@H](C)NC(=O)CCCN(c2ccccc2OC)S(C)(=O)=O)cc1 223315219 KYUSVFZRJIYREG-KRWDZBQOSA-N 450.557 2.834 0 40 JFAB COc1ccc(S(=O)(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)cc1I 223848600 UOOLVRGTSWAXEQ-LLVKDONJSA-N 495.360 2.743 0 40 JFAB CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O 224615832 DMNDUMGEMXQRED-HSZRJFAPSA-N 487.622 2.641 0 40 JFAB Cc1cc(C)cc(N(CCCC(=O)NCc2cccc(CN3CCOCC3)c2)S(C)(=O)=O)c1 224748281 WBWIEEZLOFJMPO-UHFFFAOYSA-N 473.639 2.998 0 40 JFAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 225097873 AFLWLCCTLILFHO-HXUWFJFHSA-N 471.579 2.555 0 40 JFAB COc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1 260741732 BFILDZHNFONVSS-QGZVFWFLSA-N 493.601 2.932 0 40 JFAB COc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1 260899207 NRVXNCGDMMOBFQ-GOSISDBHSA-N 493.601 2.790 0 40 JFAB COC(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(OC)ccc3OC)C2)cc1 408550191 BAYJLZCSBJYIOO-INIZCTEOSA-N 462.524 2.530 0 40 JFAB CC(C)CNC(=O)Nc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 408591528 IQCZLBVQYPBCRC-UHFFFAOYSA-N 474.583 2.699 0 40 JFAB Cc1cc(Sc2ncccn2)ccc1NC(=O)NCc1ccc(C(=O)N2CCNC(=O)C2)cc1 517104459 WWZSTRRXEOSVPH-UHFFFAOYSA-N 476.562 2.830 0 40 JFAB COc1ccccc1N1CCN(C(=O)CNS(=O)(=O)c2cc(Cl)ccc2Cl)CC1 665696 KMCFNSPSKQFUHP-UHFFFAOYSA-N 458.367 2.629 0 40 JFAB CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]12C 4273383 WJOHZNCJWYWUJD-NITNSXFBSA-N 494.531 2.938 0 40 JFAB COc1ccccc1NC(=O)CSc1nc(-c2ccccc2F)nc2c1c(=O)n(C)c(=O)n2C 8902105 ASLYHOXMLINWOO-UHFFFAOYSA-N 481.509 2.573 0 40 JFAB COc1cccc(N2CCN(C(=O)CN3C(=O)N[C@](C)(c4ccc5ccccc5c4)C3=O)CC2)c1 9469038 FKPPLKWOEVXWOX-HHHXNRCGSA-N 472.545 2.964 0 40 JFAB CCNS(=O)(=O)c1ccc(Br)c(C(=O)O[C@H](C)C(=O)NCC2CCCCC2)c1 9739424 QZMVUZZCYRPRAJ-CYBMUJFWSA-N 475.405 2.989 0 40 JFAB O=C(NCC[C@H]1CCCCN1S(=O)(=O)c1cccs1)C(=O)NCc1ccc(Cl)cc1 9746480 NJPDXRZDZOHMNP-QGZVFWFLSA-N 470.016 2.767 0 40 JFAB COc1cc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)[C@H](C)C2)cc(OC)c1OC 9995016 JXSAGUFWXLQFKX-OAHLLOKOSA-N 488.537 2.725 0 40 JFAB COC(=O)c1cc(NC(=O)[C@@H](C)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)cc(C(=O)OC)c1 10334744 KYFPFRNNDVJKKY-GFCCVEGCSA-N 498.941 2.715 0 40 JFAB C[C@H]1CCCC[C@@H]1NC(=O)[C@@H](C)OC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 11244649 MFNGCEZEFBZCAE-YRNRMSPPSA-N 454.564 2.853 0 40 JFAB O=C(OCN1C(=O)c2ccccc2C1=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 11473950 BGZFCOCYQWOIJF-UHFFFAOYSA-N 462.911 2.925 0 40 JFAB CCN(CC)S(=O)(=O)c1cc(C(=O)OCc2nc3ccccc3c(=O)n2Cc2ccco2)n(C)c1 11643154 NDTCKCPANMQITD-UHFFFAOYSA-N 498.561 2.764 0 40 JFAB O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1cc2c(=O)n3ccccc3nc2s1 11691397 HMBDENMDXYDMLJ-UHFFFAOYSA-N 454.533 2.946 0 40 JFAB CCN1CCN(c2ccc(NC(=O)c3cccc(S(=O)(=O)NC[C@H]4CCCO4)c3)cc2C)CC1 12544234 SYOZPYMFOVWZKZ-JOCHJYFZSA-N 486.638 2.847 0 40 JFAB CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)N3CCN(c4ncccn4)CC3)c2)cc1 12548453 MKOXWQNQEWLEDU-UHFFFAOYSA-N 467.551 2.639 0 40 JFAB CC1CCN(C(=O)[C@@H](C)OC(=O)c2cccc(C(=O)O[C@H](C)C(=O)N3CCC(C)CC3)n2)CC1 12985825 VJAPKTDFGPSYFI-RTBURBONSA-N 473.570 2.689 0 40 JFAB COc1ccc([C@H](c2nnnn2Cc2cccs2)N2CCN(C(=O)c3ccco3)CC2)cc1OC 13505337 QACZNFIYRHXJDO-JOCHJYFZSA-N 494.577 2.941 0 40 JFAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 14248315 OGJHOMBACJCPFJ-QFIPXVFZSA-N 457.527 2.623 0 40 JFAB COC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)Cc2cc(Cl)c3c(c2)OCCCO3)cc1 16224644 LWIGSTCEUGJALP-AWEZNQCLSA-N 468.959 2.996 0 40 JFAB Cc1ccc([C@@]2(c3ccccc3)NC(=O)N(CC(=O)N3CCN(c4ccccn4)CC3)C2=O)cc1C 16699050 WUAUKPVBPKKJJU-MUUNZHRXSA-N 483.572 2.843 0 40 JFAB CCOc1ccc(-c2nnc3n(Cc4ccccc4Cl)c4c(=O)[nH]c(=O)n(C)c4n23)cc1 17315045 DVGWGAHURIBRML-UHFFFAOYSA-N 450.886 2.838 0 40 JFAB CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NCCc3cccs3)CC2)cc1 17909417 VKUFUADALWEPAE-UHFFFAOYSA-N 450.582 2.684 0 40 JFAB C[C@H](CCc1ccccc1)NC(=O)Cn1c(CN2CCOCC2)nc2sc3c(c2c1=O)CCC3 23424818 KHDQBJIRYKMRRD-GOSISDBHSA-N 480.634 2.916 0 40 JFAB CN(C)S(=O)(=O)c1ccc(OCCSc2nc3sc4c(c3c(=O)n2C)CCC4)cc1 25048509 QIGMYGDJLODANI-UHFFFAOYSA-N 465.622 2.905 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)Nc3cccc4cn[nH]c34)CC2=O)cc1 30801936 UWKTYCJHMRDGBA-INIZCTEOSA-N 455.540 2.585 0 40 JFAB O=C(NC[C@H]1COc2ccccc2O1)N1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1 31040385 JDMCGNAVBNMSTC-INIZCTEOSA-N 495.605 2.531 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccsc3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC 33497408 RLEKSHMHTOKPOD-ACEGTKJHSA-N 470.572 2.877 0 40 JFAB COc1ccc(OC)c([C@H]2CCCN2C(=O)CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c1 35351377 WCNHYQABWYQSGS-IRUWDQCASA-N 499.633 2.986 0 40 JFAB CC1(C)O[C@H]2[C@@H](COC(=O)c3ccccc3)O[C@H](n3ccc(NC(=O)c4ccccc4)nc3=O)[C@@H]2O1 35805252 TZLDOHYHINLXCG-RJSMDTJLSA-N 491.500 2.770 0 40 JFAB CC(C)(C)OC(=O)N1CCN(C(=O)[C@H]2CCCN(C(=O)CCc3nc4ccccc4[nH]3)C2)CC1 40157086 LNDIJNVLPVDETN-SFHVURJKSA-N 469.586 2.813 0 40 JFAB O=C(CN1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1)NCCc1c[nH]c2ccccc12 62734755 XHMZKCPOCNKKHL-UHFFFAOYSA-N 490.995 2.848 0 40 JFAB CCOC(=O)[C@H](c1ccc(Cl)cc1)N1CCN(C(=O)c2cccnc2-n2cccn2)CC1 96997736 INYNAQQTVJUFMM-FQEVSTJZSA-N 453.930 2.983 0 40 JFAB CC1(C)[C@]2(C)CC[C@@]1(C(=O)NCCCCCNC(=O)[C@]13CC[C@@](C)(C(=O)O1)C3(C)C)OC2=O 100848465 SEFPLPMHIMRHQU-NDBXHCKUSA-N 462.587 2.633 0 40 JFAB CCOC(=O)Cn1/c(=N/C(=O)c2ccc(C(C)(C)C)cc2)sc2cc(S(N)(=O)=O)ccc21 100877632 WTESMNQPKWUJGY-FLFQWRMESA-N 475.592 2.952 0 40 JFAB CCOC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1OCC 106769839 YWLOPRARQPVPQJ-PDGQHHTCSA-N 462.524 2.686 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 222482534 SNRAKJZGLOVFMF-LJQANCHMSA-N 467.591 2.932 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O 223542364 DMUFEXNXPQOYHY-IBGZPJMESA-N 475.611 2.795 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 223748685 YFYCKVVQOSWWPD-MRXNPFEDSA-N 482.002 2.668 0 40 JFAB CN(C)S(=O)(=O)N(CC(=O)NCCOc1ccc(C(C)(C)C)cc1)c1ccccc1F 224342576 XAVMKDKDUPSVSV-UHFFFAOYSA-N 451.564 2.931 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 224690063 DVSWYAZWLBAZIE-HXUWFJFHSA-N 474.627 2.551 0 40 JFAB COc1ccc(N(CCCC(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)S(C)(=O)=O)cc1 224898870 CJUVBOIVTPFPDJ-FQEVSTJZSA-N 489.594 2.789 0 40 JFAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)NCCSc2ncn[nH]2)Cc2ccccc2)c(C)c1 226033270 ZMCKZUHIQXZODZ-UHFFFAOYSA-N 473.624 2.829 0 40 JFAB CCOC(=O)CCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@H](c3cccs3)c3sc(=O)[nH]c3S[C@H]12 238924113 RBCZJILDZWSGIA-RKVJSDRQSA-N 490.628 2.924 0 40 JFAB CC[C@H](OC(=O)[C@H]1[C@H]2C=C[C@@]3(CN(c4cc(C)cc(C)c4)C(=O)[C@H]13)O2)C(=O)NC1CCCC1 245227908 YLPKDSMBYDEWEI-DIUYKWSVSA-N 452.551 2.970 0 40 JFAB O=c1[nH][nH]c(=O)c2cc(-n3nc(/C=C\c4ccccc4)n[n+]3-c3cc4cccsc-4n3)ccc12 299888676 SWSYSPOJUDSOQI-FLIBITNWSA-O 466.506 2.806 0 40 JFAB COc1ccc(Cl)cc1NC(=O)COC(=O)[C@H](C(C)C)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408660242 NDXSVYKOGJDJPI-NFKIQKPMSA-N 460.914 2.662 0 40 JFAB CC(=O)N1CCN(CC2(O)CCN(c3ccccc3F)CC2)C[C@@](O)(COc2ccc(C)c(C)c2)C1 585283739 UGNWYBTUZLMZCQ-NDEPHWFRSA-N 499.627 2.748 0 40 JFAB CC(C)CC(=O)N1CCCN(C(=O)Cn2ncc3ccccc3c2=O)CCNCc2ccccc21 643557231 KLUOYHVWCNVTGX-UHFFFAOYSA-N 475.593 2.798 0 40 JFAB CC(C)N1CCC(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@@H](C)NC(=O)C2)CC1 643558507 FACZYVFWXADARL-GOSISDBHSA-N 493.048 2.696 0 40 JFAB O=C(C[C@@H]1CCN2C[C@@H]1C=CCOc1ccccc1CN(C1CCC1)CC2=O)N1CCOCC1 958317853 SZLNTSLDXSKYIG-VXKWHMMOSA-N 467.610 2.703 0 40 JFAB COc1ccc(OC)c(N(CC(=O)NCc2ccco2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1 665370 BNORCMHTLKXYIZ-UHFFFAOYSA-N 490.534 2.826 0 40 JFAB Cc1cccc(-n2c(SCC(=O)NC3CC3)nnc2-c2cccc(S(=O)(=O)N(C)C)c2)c1 3426185 SCUJCSGUZDEYDA-UHFFFAOYSA-N 471.608 2.864 0 40 JFAB NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2Cc2ccccc2)cc1 3429262 XNURVZJEWBVLCJ-UHFFFAOYSA-N 480.575 2.767 0 40 JFAB O=C(COc1ccc2ccccc2c1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 3557230 RFDSRVLKUXXOFR-UHFFFAOYSA-N 468.531 2.523 0 40 JFAB O=C(C[S@@](=O)CC(=O)N(CC(=O)NC1CCCC1)C1CCCCC1)Nc1ccc(F)cc1 4399789 RECBXVVQGFCOFQ-YTTGMZPUSA-N 465.591 2.733 0 40 JFAB CCc1cccc(-n2c(SCC(=O)Nc3c(C)nn(C)c3C)nnc2N2CCOCC2)c1 8747662 MPHRYESIYWCOQV-UHFFFAOYSA-N 455.588 2.747 0 40 JFAB CCOc1cc(C(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)ccc1O 8825281 NVMBOOWSTABHLN-UHFFFAOYSA-N 486.590 2.776 0 40 JFAB CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 8877382 JNTQSSGVHLUIBL-GLPVALQZSA-N 464.643 2.883 0 40 JFAB biogenic COc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2ccc3c(c2)OCCO3)cc1Cl 9011925 XWMLWHRJALOFMY-UHFFFAOYSA-N 493.907 2.776 0 40 JFAB CCN(C(=O)CSc1nccn1-c1cccc(F)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9126497 GOWPOEDUMKYUDK-UHFFFAOYSA-N 494.552 2.637 0 40 JFAB CCOC(=O)C1CCN(C(=O)[C@H]2CCc3sc(NC(=O)c4ccc5c(c4)OCO5)nc32)CC1 9132404 JYDMVXMANOMJNG-HNNXBMFYSA-N 471.535 2.956 0 40 JFAB COc1ccc(N2CCn3c2nc2c3c(=O)n(C/C=C/c3ccccc3)c(=O)n2C)c(OC)c1 9243704 JMWWMHFEZVJVAT-JXMROGBWSA-N 459.506 2.779 0 40 JFAB Cc1ccc(-n2nc(C)c(NC(=O)CN3C(=O)N[C@](C)(c4ccc5c(c4)OCCO5)C3=O)c2C)cc1 9460132 LVEFOSVGRJKXNG-AREMUKBSSA-N 489.532 2.974 0 40 JFAB C[C@H](Sc1nnc(N2CCOCC2)n1Cc1ccccc1)C(=O)NCc1ccc2c(c1)OCO2 9513907 CKTWONPGBFLJGK-KRWDZBQOSA-N 481.578 2.689 0 40 JFAB Cc1ccc(N([C@H](C)C(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)S(C)(=O)=O)cc1 9667939 CNIPIABJQXDLAZ-MJGOQNOKSA-N 459.568 2.697 0 40 JFAB COC(=O)C1=C(C(=O)c2ccc(Br)cc2)[C@@H](c2ccccc2F)n2nnnc2N1 10232002 MOXMSQWQOAEQEW-MRXNPFEDSA-N 458.247 2.900 0 40 JFAB CCCCN(C(=O)COC(=O)c1ccc(C(F)(F)F)cc1)c1c(N)n(CCC)c(=O)[nH]c1=O 10648205 MJJADTMPQYIONP-UHFFFAOYSA-N 470.448 2.538 0 40 JFAB CC(=O)Nc1ccc(C(=O)[C@@H](C)OC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)cc1 12509372 RJKKIYBVWAFFGX-MRXNPFEDSA-N 487.578 2.924 0 40 JFAB COc1cccc([C@@H](NC(=O)C2CCN(S(=O)(=O)c3ccccc3F)CC2)c2nccn2C)c1 12627272 WCYKBACOLXCALZ-JOCHJYFZSA-N 486.569 2.874 0 40 JFAB COc1ccc2nc(NC(=O)[C@H](C)NS(=O)(=O)c3ccc4c(c3)OCCCO4)sc2c1 12730179 HLKKKWWGOUUDDT-LBPRGKRZSA-N 463.537 2.772 0 40 JFAB CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C[C@@H]1CCCO1 13495509 JFRDHOVHFIKLKJ-LEWJYISDSA-N 482.585 2.827 0 40 JFAB Cc1cc2cc(CN(CCO)[C@@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)c(=O)[nH]c2cc1C 13498936 VUQFJRBEGQZEJL-RBBKRZOGSA-N 454.575 2.502 0 40 JFAB NC(=O)c1ccccc1NC(=O)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 13678505 KVCOKBAPYOKCLD-NRFANRHFSA-N 451.504 2.522 0 40 JFAB COC(=O)[C@H]1C(=O)Oc2c(Br)cc(Br)cc2[C@H]1[C@@H](C)C(=O)OC 15276714 WTTLFVLYQYOQPQ-PFZYVWIYSA-N 450.079 2.813 0 40 JFAB CCCS(=O)(=O)N1CCCc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc21 15781392 CKFHIEWESIRWFX-UHFFFAOYSA-N 452.554 2.751 0 40 JFAB CCOC(=O)[C@@H]1CCCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2ccc(C(C)C)cc2)CC(=O)N3)C1 19821441 SFQJTDGXHQCWJY-SJLPKXTDSA-N 481.553 2.737 0 40 JFAB CN(CC(=O)Nc1ccccc1Br)C(=O)CN1CCN(Cc2ccccc2F)CC1 22787976 NHLNJEUAPXDPOQ-UHFFFAOYSA-N 477.378 2.803 0 40 JFAB COc1ccc(S(=O)(=O)NCCC(=O)N(C)Cc2ccc(Br)cc2)cc1OC 23491007 XGCRMFPTCDEXAL-UHFFFAOYSA-N 471.373 2.793 0 40 JFAB Cc1ccc(C2=NN(C(=O)CN3CCN(CC(=O)NC(C)(C)C)CC3)[C@@H](c3ccco3)C2)cc1 24072213 WJSHEVGYMQDBFU-JOCHJYFZSA-N 465.598 2.798 0 40 JFAB Cc1cc(C)cc(OCCN(C)[C@H](C)C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c1 29152886 MTXDKXCBHLSILT-HXUWFJFHSA-N 475.611 2.662 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)COC(=O)c2ccc(N3CCCC3=O)cc2)c1 32945326 MEPFFGKTKAUGEH-UHFFFAOYSA-N 487.578 2.948 0 40 JFAB COC(=O)c1ccc2c(=O)n(-c3cc(OC)cc(OC)c3)c(N3CCN(C(C)C)CC3)nc2c1 49006464 AOBYFRNTDCWPCM-UHFFFAOYSA-N 466.538 2.720 0 40 JFAB CCCCCCn1c(N2CCN(Cc3cccc(Cl)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C 56952453 MDGXLIUOCZOHOL-UHFFFAOYSA-N 458.994 2.979 0 40 JFAB O=C(CN1CCN(c2ccc(O)cc2)CC1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 57296913 NOVWFCONGRKWSW-UHFFFAOYSA-N 472.611 2.718 0 40 JFAB O=C(N[C@H]1CS(=O)(=O)C[C@H]1N1CCCC1)c1ccc(COc2ccc(Br)cc2)o1 62606703 IGSRFMWFODJDPR-ZWKOTPCHSA-N 483.384 2.612 0 40 JFAB COc1ccc(CCC(=O)N2CCCN(C(=O)CCN3C(=O)[C@H](C)Oc4ccccc43)CC2)cc1 72280477 PWWICVSLBLXYHD-FQEVSTJZSA-N 479.577 2.893 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 222474238 SGLHZROVJFHANF-GOSISDBHSA-N 463.575 2.844 0 40 JFAB CCOc1ccc(-c2noc(CN(C)C(=O)CN(Cc3ccccc3)S(C)(=O)=O)n2)cc1 222917030 HRWLLHUAHDQUDN-UHFFFAOYSA-N 458.540 2.556 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 223129929 FOJXIPPBUQFZQQ-LJQANCHMSA-N 469.966 2.799 0 40 JFAB CCOc1ccc(-c2noc(CN(C)S(=O)(=O)c3ccc(OC)c(NC(C)=O)c3)n2)cc1 223603052 YMORBNHGFQNDPN-UHFFFAOYSA-N 460.512 2.923 0 40 JFAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 224308606 NMWCTCDJDVBELO-KRWDZBQOSA-N 489.569 2.550 0 40 JFAB COc1cccc(-c2noc(CN(C)C(=O)[C@H](C)N(c3ccc(F)c(F)c3)S(C)(=O)=O)n2)c1 225496224 HXVJPSFFPITPAQ-ZDUSSCGKSA-N 480.493 2.837 0 40 JFAB COc1cccc(N2CCC(O)(CN3CC[C@@H]4[C@@H](c5ccccc5)N(C)C[C@]4(NC(C)=O)C3)CC2)c1 257209659 BRIWGSKUJRONCV-QQJNOOCOSA-N 492.664 2.910 0 40 JFAB COc1ccc(C2(C(=O)N3CC[C@@]4(C3)CN(c3ccc(F)cc3)C(=O)CO4)CCOCC2)cc1 257231173 GFQCDEIATGKUMZ-RUZDIDTESA-N 468.525 2.917 0 40 JFAB NC(=O)c1cnn2c([C@H]3CCCCN3C(=O)c3cccc(OCCN4CCCC4)c3)ccnc12 257274427 NLAOSQUSAAUETG-OAQYLSRUSA-N 462.554 2.670 0 40 JFAB COCCCNC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1ccc(C)c(C)c1)S(C)(=O)=O 408614358 BGPGEKHJYMLNMX-GOSISDBHSA-N 461.584 2.863 0 40 JFAB COc1cccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCc4ccco4)CC3=O)cc2)c1 408615237 NTHABLDFKOWNFR-QGZVFWFLSA-N 463.490 2.975 0 40 JFAB COC(=O)c1cc(NC(=O)[C@H](C)N2c3cccc4cccc(c34)S2(=O)=O)cc(C(=O)OC)c1 408620524 PANMPANBYDDDTN-ZDUSSCGKSA-N 468.487 2.949 0 40 JFAB COC[C@H](C)NC(=O)CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1 408621680 PELKVMIYVNDWQL-HNNXBMFYSA-N 455.374 2.791 0 40 JFAB Cc1cc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3)C2)cc(C)c1Br 408672829 XHDWZVOGYHXDIE-INIZCTEOSA-N 488.338 2.741 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccncc3)c(=O)n2[C@H]1c1cccc(OC)c1OCC 408905497 AVCSKKRNQNWDRT-CURYZJDOSA-N 479.558 2.601 0 40 JFAB Cc1ccc(CNC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)cc1 409029228 XAPALCOSOXRJSL-UHFFFAOYSA-N 458.321 2.682 0 40 JFAB Cc1cccc(C)c1OCC(=O)NCc1nnc(SCC(=O)NCc2ccccc2)n1C 409061398 WXCYHHGSZBMHFV-UHFFFAOYSA-N 453.568 2.536 0 40 JFAB COCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 524731061 IZNJOBPXPULHST-QZNHQXDQSA-N 485.625 2.940 0 40 JFAB biogenic Cc1noc(C)c1C(=O)N1CCO[C@@]2(C1)C(=O)N(CC1CCOCC1)C[C@@H]2c1ccccc1 585106879 KIKOHDHAPGJROT-PXDATVDWSA-N 453.539 2.555 0 40 JFAB Cc1cc(C)cc(OC[C@@]2(O)CN(Cc3cccc(OCCn4cccn4)c3)CC[C@@H]2O)c1 585287332 MPCBDHFSEYWVDL-UIOOFZCWSA-N 451.567 2.956 0 40 JFAB CC[C@@H]1CCc2sc(-c3nnc(SCC(=O)NN4C(=O)N[C@@](C)(CC)C4=O)n3C)cc2C1 8766702 ZOZCEIXZHBQFQY-GTJPDFRWSA-N 476.628 2.902 0 40 JFAB COc1ccc(-c2noc(CCCCCNC(=O)c3ccccc3CN3C(=O)CNC3=O)n2)cc1 8946073 NJKXXEIPFKCMPU-UHFFFAOYSA-N 477.521 2.940 0 40 JFAB COc1ccc(N2C(SCC(=O)OCc3ccccc3)=N[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OC 9061140 DDYCEQSQWBKINM-MSOLQXFVSA-N 476.576 2.522 0 40 JFAB CC(=O)N[C@@H](C)c1nc2ccccc2n1CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1 9120693 FBHFVEOPDFBMEY-ZDUSSCGKSA-N 477.974 2.776 0 40 JFAB CSc1nc(COC(=O)c2cccc(S(=O)(=O)N(C)C3CCCCC3)c2)cc(=O)[nH]1 9388405 SJSMVLCAJYWYPM-UHFFFAOYSA-N 451.570 2.802 0 40 JFAB O=C(COc1ccc(OCc2ccccc2)cc1)NCc1ccccc1S(=O)(=O)N1CCOCC1 9513827 PEZYSPRSQDXDHG-UHFFFAOYSA-N 496.585 2.982 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OCC(=O)NCc1cccs1 9661879 JMADBGNNHVCKMO-UHFFFAOYSA-N 466.581 2.795 0 40 JFAB C[C@@H]1CN(c2nc3ccccc3nc2NS(=O)(=O)c2ccc3c(c2)OCCO3)C[C@@H](C)O1 9702464 QHMAOBXZKRSEBC-HUUCEWRRSA-N 456.524 2.815 0 40 JFAB CCCCc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n([C@@H](C)C(=O)OC)c(=O)n2C)cc1 9712965 RACGJJDZQKRWLA-HOTGVXAUSA-N 453.543 2.761 0 40 JFAB CCOC(=O)C1=C(COC(=O)c2ccc(CN3CCCC3=O)cc2)NC(=O)N[C@@H]1c1ccccc1 9726630 OWINBCQNRLXAHU-HSZRJFAPSA-N 477.517 2.837 0 40 JFAB CCS(=O)(=O)N1CCc2cc(C(=O)CSc3nnc(NC[C@@H]4CCCO4)s3)ccc21 9846674 XVNPRGBWTHTKHZ-HNNXBMFYSA-N 468.626 2.816 0 40 JFAB COc1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCCC3)c3ccccc23)c(OC)c1 10459519 IBFQCSWHTJWOQX-UHFFFAOYSA-N 485.562 2.693 0 40 JFAB CCOC(=O)c1c(CC(C)C)csc1NC(=O)COC(=O)c1cccc(S(=O)(=O)NC)c1 11343244 CGSXIDFIOSAULQ-UHFFFAOYSA-N 482.580 2.827 0 40 JFAB COc1ccc2cc(CCNC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)c(=O)[nH]c2c1 11726461 HEALBJYILBCIET-UHFFFAOYSA-N 469.563 2.684 0 40 JFAB CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(OC)cc3OC)C2)cc1 11833150 BPGTVJDMTRZBQX-QGZVFWFLSA-N 484.505 2.805 0 40 JFAB Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC[C@H]2CCCO2)c2cccs2)cc1 12711239 KBDDWHRCDNJBDA-BEFAXECRSA-N 499.618 2.877 0 40 JFAB O=C(COc1cccc(Br)c1)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 12771237 RZXDNPJZPOTJOU-UHFFFAOYSA-N 475.311 2.639 0 40 JFAB O=C(CNC(=O)c1ccc(F)cc1F)NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O 12919696 FGFXJKXVHQUCAO-MFOYZWKCSA-N 463.437 2.686 0 40 JFAB CCn1cc(C(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)c(=O)c2ccc(C)nc21 13163371 GAVGNSZLTKXCFU-UHFFFAOYSA-N 490.969 2.651 0 40 JFAB CC(C)[C@H](c1nnnn1C1CCCC1)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 13498802 XUVNKGOCHXGWJP-HSZRJFAPSA-N 482.585 2.983 0 40 JFAB CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCC1 13501204 OIVPSJZETCTDFF-LJQANCHMSA-N 482.541 2.702 0 40 JFAB CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@@H](C)n1c(=O)oc2ccccc21 14111061 JIDXZBGMOWEWJV-MRXNPFEDSA-N 489.550 2.602 0 40 JFAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CN2CCC[C@@H](C(N)=O)C2)cc1OC 14129522 LCVXBVXSNIUYNJ-AEFFLSMTSA-N 456.568 2.640 0 40 JFAB Cc1nn(-c2ccccc2)c(C)c1CNC(=O)[C@H]1CCCN1C1=NS(=O)(=O)c2ccccc21 14231463 FECQOTPVGFPEOL-OAQYLSRUSA-N 463.563 2.719 0 40 JFAB O=C(CCc1nc(-c2ccc(Cl)cc2)no1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1O 14253741 XDKUGXULHPCRNA-UHFFFAOYSA-N 492.941 2.688 0 40 JFAB COc1cn(CC(=O)Nc2cccc(F)c2)c(CN2CCN(c3ccccc3)CC2)cc1=O 16974740 TVIFZTGLZGQEGB-UHFFFAOYSA-N 450.514 2.957 0 40 JFAB CCN1CCN([C@H](c2cc3cc(C)ccc3[nH]c2=O)c2nnnn2Cc2ccc(F)cc2)CC1 19527936 GSVQYOJQURLVLV-HSZRJFAPSA-N 461.545 2.737 0 40 JFAB C[C@H]1CCCC[C@H]1NC(=O)CSc1nnc(CN(c2ccc(F)cc2)S(C)(=O)=O)n1C 20416353 HJOUWTVSQFWFKJ-WMLDXEAASA-N 469.608 2.707 0 40 JFAB O=C(NCc1ccc(Cl)cc1)c1nnsc1NC(=O)N1CCN(c2ccccn2)CC1 25184159 DNXSGLUHJWSUKH-UHFFFAOYSA-N 457.947 2.871 0 40 JFAB O=C1C[C@H](N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)C(=O)N1c1ccccc1F 25461415 CKJAMZKFXWLGMQ-QFIPXVFZSA-N 467.522 2.617 0 40 JFAB COc1ccccc1CN(Cc1cccs1)C(=O)c1ccc2c(=O)n(C)c(=O)n(C)c2n1 30476382 BECLQSFUIASNKZ-UHFFFAOYSA-N 450.520 2.545 0 40 JFAB COc1cc(/C=N\NC(=O)[C@@H]2COc3ccccc3O2)ccc1OC(=O)c1ccc2c(c1)OCO2 32654829 WHQMNOPLQAQRNA-DZRUHTPESA-N 476.441 2.933 0 40 JFAB COc1ccc(C(=O)OCc2nc(COc3ccc(F)cc3)no2)cc1S(=O)(=O)N1CCCC1 32895094 VENHYLJMQHOBFD-UHFFFAOYSA-N 491.497 2.938 0 40 JFAB COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C[C@@H](NC(N)=O)c1cccc(Br)c1 32991044 NMSONVKDXLQGTG-MOPGFXCFSA-N 487.354 2.930 0 40 JFAB O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NCc3cccc(Cl)c3)CN21)NCc1ccc(F)cc1 35442265 ZXQVHHDRXVBOLT-BDTNDASRSA-N 458.965 2.607 0 40 JFAB biogenic,in-vitro CCOc1ccc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5ccc(OC)c(OC)c5)no4)[C@H]3C2=O)cc1 38652543 DEHDTLGJELHDDF-VQTJNVASSA-N 478.465 2.646 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H](C)Sc1nnc(NC[C@H]2CCCO2)s1 40009980 RAGVOMKVWVQHGK-ZIAGYGMSSA-N 485.657 2.807 0 40 JFAB CCCN(CCC)S(=O)(=O)c1c(C)nn(CC(=O)NCCc2ccc(OC)c(OC)c2)c1C 40155636 PLGPESLWQMEKKL-UHFFFAOYSA-N 480.631 2.687 0 40 JFAB COc1cc(C(=O)Nn2ccc3c(nnc4c(-c5ccc(F)cc5)cnn43)c2=O)cc(OC)c1OC 40391532 PVXLWPKIMXLBCW-UHFFFAOYSA-N 490.451 2.655 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O 223168289 XXCMSDAQXUBDBT-IBGZPJMESA-N 496.029 2.976 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 224384502 SUANMFFLJSXHHO-OAQYLSRUSA-N 463.575 2.698 0 40 JFAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3ccccc3OC)Oc3ccccc32)cc1 224514787 QLULYEMIAHFTJQ-DEOSSOPVSA-N 498.557 2.855 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 224732395 BWUZVSVXNYVGAP-HXUWFJFHSA-N 459.612 2.867 0 40 JFAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc(N2CCN(C)CC2)cc1 224856446 WKFSVMXXCJJZLQ-QFIPXVFZSA-N 460.600 2.630 0 40 JFAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 225277089 KYNOCHHQWGYGPO-HXUWFJFHSA-N 489.569 2.694 0 40 JFAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 225508376 HWGCGWHLJPOFHH-GHTZIAJQSA-N 485.606 2.862 0 40 JFAB O=C(NCc1ccc(CN2CCCC2=O)cc1)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 225511790 URUHNVKSJXSTBT-NRFANRHFSA-N 455.580 2.526 0 40 JFAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)NCc1ccc(-n2ccnc2C)cc1 225672393 VQQHKFBEDLYCCW-UHFFFAOYSA-N 456.568 2.689 0 40 JFAB CS(=O)(=O)N(CC(=O)Nc1ccc(CC(=O)N2CCCC2)cc1)Cc1ccc(Cl)cc1 226050167 FNOPDRIEHARUEI-UHFFFAOYSA-N 463.987 2.905 0 40 JFAB COc1ccc(N(CC(=O)Nc2ccc(CC(N)=O)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 226056974 JITBXXDWLBENJL-UHFFFAOYSA-N 497.573 2.874 0 40 JFAB O=C1CCCN1CCOc1cccc(C(=O)N2CCOC[C@@H](Cc3cccn4nccc34)C2)c1 257333751 YCXMZIIVUYUZIM-FQEVSTJZSA-N 462.550 2.667 0 40 JFAB O=C(Cn1cc(NC(=O)C(=O)Nc2cc3c(cc2Sc2ccccc2)OCCO3)cn1)NC1CC1 523212528 UMGNVIGRQOBPKU-UHFFFAOYSA-N 493.545 2.661 0 40 JFAB CCOc1cc(CN(C)C[C@@H](O)COc2cccc(OC)c2)ccc1OCCN1CCOCC1 585272397 KNDPODIBDIZCCV-JOCHJYFZSA-N 474.598 2.677 0 40 JFAB Cc1cccc(C)c1NC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1 930449 WLDQCNUBAUVOAH-UHFFFAOYSA-N 463.563 2.830 0 40 JFAB C[C@@H](OC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O)C(=O)NC(N)=O 2644891 ZEOPIFSXAFSPSB-AYJWMTRPSA-N 472.457 2.786 0 40 JFAB COc1ccccc1CNC(=O)COC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1 2653290 CJBNSTKIQIDPPX-UHFFFAOYSA-N 468.531 2.647 0 40 JFAB CCOC(=O)c1ccoc1CSCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 4195173 CMDJPUFLSUXCIU-UHFFFAOYSA-N 466.581 2.531 0 40 JFAB C[C@H]1O[C@@H](C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)[C@@H]2O[C@H](C)OC[C@H]2O1 5479597 VYFXIITZEXVDOU-FIVGZEDJSA-N 464.555 2.643 0 40 JFAB COC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C 6190522 BMTQMARVAUVLIC-NJYVYQBISA-N 489.613 2.817 0 40 JFAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)c1C 8686206 WKFNCJXVHWMQRU-UHFFFAOYSA-N 453.564 2.908 0 40 JFAB Cc1nn(S(=O)(=O)c2ccc(Br)cc2)c(C)c1S(=O)(=O)N1CCC[C@H](C)C1 8755047 ADPFAOOAGLEZIT-LBPRGKRZSA-N 476.418 2.920 0 40 JFAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)cc1C(=O)N1CCCC1 9191850 WUIJLADZVNIAOG-KRWDZBQOSA-N 487.578 2.641 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)Nc3cc(F)ccc3F)CC2=O)cc1 9222708 XEECQBHQEJHTOG-AWEZNQCLSA-N 451.495 2.987 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)Cn2nnc3ccccc32)c1 9255222 RHQFXRLIFQUKLK-UHFFFAOYSA-N 456.572 2.701 0 40 JFAB COc1ccc(NC(=O)CSc2nc(N)c(NC(=O)c3ccc(F)c(F)c3)c(=O)[nH]2)cc1 9518199 FNLJIMMURIPQPB-UHFFFAOYSA-N 461.450 2.622 0 40 JFAB CCOC(=O)C1=C(COC(=O)[C@]2(C)CC2(Cl)Cl)NC(=O)N[C@H]1c1ccc(OC)cc1 9544948 HPVCEHIVZFEDGG-KXBFYZLASA-N 457.310 2.993 0 40 JFAB COc1ccc(S(=O)(=O)NC[C@@H](c2ccco2)S(=O)(=O)c2ccccc2)cc1OC 9740305 GYQVWMXYJAWNEF-FQEVSTJZSA-N 451.522 2.790 0 40 JFAB COc1ccc(/C=C/C(=O)NCc2nnc(SCC(=O)N[C@H]3CCCC[C@H]3C)n2C)cc1OC 10041648 RTNGMLZNZRRKFW-BDULIULHSA-N 487.626 2.949 0 40 JFAB CC(C)NS(=O)(=O)c1ccc(C(=O)Nc2cccc(S(=O)(=O)NCc3ccco3)c2)cc1 11358208 RJMMSMNNPGJGEQ-UHFFFAOYSA-N 477.564 2.697 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(F)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1OC 12412445 OYGJAVOFBMWGNO-PZDOZLBDSA-N 482.533 2.955 0 40 JFAB COc1ccc(NC(=O)CN(C)C(=O)c2ccc3c(c2)S(=O)(=O)N=C2CCCCCN23)cc1 12527988 HRWWZUYHKMZOTC-UHFFFAOYSA-N 470.551 2.887 0 40 JFAB C[C@H](NC(=O)c1ccco1)C(=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 12605497 QMLUNMITZBWUGM-HNNXBMFYSA-N 485.518 2.999 0 40 JFAB O=C(CN1CCN(C(=O)COc2ccc(Br)cc2)CC1)Nc1cccc(F)c1 12751198 XCRIKYLZTQFWAV-UHFFFAOYSA-N 450.308 2.750 0 40 JFAB COC(=O)c1ccc(S(=O)(=O)NCCc2cc(OC)c(OC)cc2Br)cc1 12795739 LTKQSLPJVGDHPW-UHFFFAOYSA-N 458.330 2.774 0 40 JFAB COc1cccc(C(=O)N2CCN(C(=O)c3nn(-c4ccccc4)c(=O)c4ccccc34)CC2)c1 12870045 TUESHGLKWYMUDS-UHFFFAOYSA-N 468.513 2.993 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(NS(=O)(=O)c3ccc(C(C)C)cc3)CC2)cc1 12944461 QRYCUOCIWFMVGI-UHFFFAOYSA-N 452.598 2.950 0 40 JFAB CS(=O)(=O)CCC(=O)NCCN1C(=O)S/C(=C\c2ccc(Cl)cc2Cl)C1=O 12975640 UPIJCPMWSJSVMH-JYRVWZFOSA-N 451.353 2.581 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCN(c3ccc(-n4nc(C)cc4C)nn3)CC2)c(OCC)c1 13009505 MDBOIZYPXSUHCR-UHFFFAOYSA-N 486.598 2.587 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCN(Cc2nc3sc(-c4ccccc4)cc3c(=O)[nH]2)CC1 13128189 BFBVIMZDWMNHJK-UHFFFAOYSA-N 485.591 2.763 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CCN(S(=O)(=O)c2cccs2)CC1 14830025 HGBNRUZZEGEJPE-UHFFFAOYSA-N 497.664 2.962 0 40 JFAB CCOC(=O)c1[nH]c(C)c(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)c1C 15560169 IFBDXPUSGOFPGP-UHFFFAOYSA-N 459.977 2.670 0 40 JFAB O=C(Nc1ccccc1C(=O)NC[C@@H]1CCCO1)c1ccc(S(=O)(=O)N2CCCC2)cc1 15638383 GMERPIXLZUOAFX-SFHVURJKSA-N 457.552 2.632 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCN1C(=O)c2ccccc2C1=O 15738740 GSOQOTOQPWWSHK-UHFFFAOYSA-N 455.536 2.794 0 40 JFAB CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)N2CCC[C@H]2C(=O)O)CC1 15959764 YEPOGTXYAXRJEE-GMNCBBECSA-N 467.607 2.924 0 40 JFAB biogenic Cc1ccc(NC(=O)CN2CCN(C(=O)c3cn(C)cc4c(=O)n(-c5ccccc5)nc3-4)CC2)c(C)c1 17025793 CIBGRKWYJOXUCE-UHFFFAOYSA-N 498.587 2.689 0 40 JFAB Cc1ccc2cc([C@@H](c3nnnn3C(C)(C)C)N3CCN(C(=O)c4ccco4)CC3)c(=O)[nH]c2c1 20082531 DLAVTCJFPRFJDK-NRFANRHFSA-N 475.553 2.718 0 40 JFAB COc1ccc(C(=O)C[C@@]2(O)C(=O)N(CN3CCOCC3)c3ccc(Br)cc32)cc1 20412897 HUGSYVHEPKRMQZ-QFIPXVFZSA-N 475.339 2.555 0 40 JFAB CCN(c1cc(OC)c(OC)cc1C(=O)N1CCN(C/C=C/c2ccccc2)CC1)S(C)(=O)=O 22252340 DDCPPQHGOOBHRY-FMIVXFBMSA-N 487.622 2.961 0 40 JFAB Cn1ccnc1SCC(=O)Nc1ccc(C(=O)NCc2ccc(CN3CCOCC3)cc2)cc1 22276170 JRRJDBHABARYKD-UHFFFAOYSA-N 479.606 2.913 0 40 JFAB COCCCNC(=O)CN1CCN(Cc2cn(Cc3ccccc3)nc2-c2cccs2)CC1 22918873 ZRBUEPKZAWQIBN-UHFFFAOYSA-N 467.639 2.930 0 40 JFAB COCCn1c(C)cc(C(=O)COC(=O)/C=C/c2c(C)nn([C@H]3CCS(=O)(=O)C3)c2Cl)c1C 23080663 NGOOWJBCYLCOIM-RTRPANQVSA-N 498.001 2.709 0 40 JFAB COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3C)CC2)cc1OC 24611093 RCECGUCYUZNTPG-UHFFFAOYSA-N 460.596 2.913 0 40 JFAB biogenic O=C(CN1CCN(S(=O)(=O)Cc2ccccc2)CC1)Nc1ccc(OC(F)(F)F)cc1 25056084 CQYDIJPHRXCSIA-UHFFFAOYSA-N 457.474 2.671 0 40 JFAB Cc1ccc(C(=O)N[C@H](C(=O)N2CCN(Cc3nc(N)c4ccccc4n3)CC2)C(C)C)cc1 25139425 LXNKAJISEJEBRQ-QHCPKHFHSA-N 460.582 2.619 0 40 JFAB CCN1CCN(c2ccc(NC(=O)c3cccc(S(=O)(=O)NC[C@@H]4CCCO4)c3)c(C)c2)CC1 28731880 PFNDHPYYSIRSQZ-QFIPXVFZSA-N 486.638 2.847 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)c3ccccc3N3C(=O)CC[C@]23C)cc1 31469964 OENDCTPCUZTBRP-XMMPIXPASA-N 484.578 2.655 0 40 JFAB O=C1N[C@](Cc2ccccc2)(c2ccccc2)C(=O)N1C[C@@H](O)COCc1ccc2c(c1)OCO2 32750995 PAZRBZBFAXYMCM-AJTFRIOCSA-N 474.513 2.983 0 40 JFAB CN(C)S(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)OCc2nc3ccccc3c(=O)[nH]2)c1 32835980 AICWBBVCPMJRQJ-UHFFFAOYSA-N 470.551 2.521 0 40 JFAB O=C(CC[C@H]1N=C(O)N(Cc2ccc3c(c2)OCO3)C1=O)NCCc1c[nH]c2ccc(F)cc12 36594985 KYZOCWCYBYYDGW-LJQANCHMSA-N 466.469 2.800 0 40 JFAB CC[C@H](c1nnnn1CCOC)N(Cc1ccco1)Cc1cc2cc(OC)ccc2[nH]c1=O 57641093 UKOJFSWERCXVCM-OAQYLSRUSA-N 452.515 2.916 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc([C@@H](C)NCC(=O)Nc2ccccc2C(=O)NC2CC2)cc1 58171260 CWTRXADGETYJER-QGZVFWFLSA-N 472.611 2.899 0 40 JFAB COc1cccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3cc(OC)ccc3OC)c2=O)c1 67694897 NMDAVBBUYCMOOC-UHFFFAOYSA-N 481.530 2.938 0 40 JFAB C[C@H]1CN(c2ccc(C(=O)Nc3cccc(CN4CCC(C(N)=O)CC4)c3)cn2)C[C@@H](C)O1 95360824 ZMRGJGIOFIEAKO-HDICACEKSA-N 451.571 2.645 0 40 JFAB CCOC(=O)N1CCN(C(=O)[C@H]2c3ccccc3C(=O)N(C)[C@@H]2c2ccc(OC)c(OC)c2)CC1 95477195 RVWGBBUIADZFKJ-XZOQPEGZSA-N 481.549 2.915 0 40 JFAB O=C(c1nnn2c1CO[C@@H](c1ccccc1)C2)N1CCN(C(=O)C2(c3ccccc3)CC2)CC1 97097120 JPZQGGDCXBKAIM-JOCHJYFZSA-N 457.534 2.566 0 40 JFAB COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@@H]3[C@H]3[C@H]4C(=O)N(c5ccc(OC)cc5)C(=O)[C@@H]4[C@H]23)cc1 100771392 JHQCDAUEJOUSCU-XTTPAUDPSA-N 484.508 2.677 0 40 JFAB CCOc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1cccs1)C(C(=O)OCCOC)=C(C)N=2 102839507 YTTNQOGTEINCAD-PHJXOXRPSA-N 484.599 2.885 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN([C@H]3CC(=O)N(c4cc(Cl)cc(Cl)c4)C3=O)CC2)cc1 102988090 MPVCTMOUQJHBDK-IBGZPJMESA-N 498.388 2.640 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 224031641 VECJZHFSYHBIFG-HNNXBMFYSA-N 499.992 2.807 0 40 JFAB C[C@@H](C(=O)NCc1cccc(CN2CCCC2)c1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 224613764 VIZXCKALFBBUPD-SFHVURJKSA-N 473.595 2.525 0 40 JFAB CC[C@H](C(=O)NCc1cccc(CN2CCOCC2)c1)N(c1cccc(C)c1)S(C)(=O)=O 224746315 GLRBJPLFHSOTRF-HSZRJFAPSA-N 459.612 2.688 0 40 JFAB CCCSc1nnc(NC(=O)[C@@H](C)N(c2cc(OC)ccc2OC)S(C)(=O)=O)s1 225137624 PFPZXRVUKKZYFV-LLVKDONJSA-N 460.603 2.851 0 40 JFAB Cc1nc([C@@H]2CCCN2C(=O)CN(C)C2CCN(C)CC2)ncc1C(=O)Nc1ccc(F)cc1 257275139 NOBHYDMOVZZLGE-QFIPXVFZSA-N 468.577 2.866 0 40 JFAB CN(Cc1ccccc1)[C@H]1[C@H](NC(=O)CCN)C[C@@H](Oc2cccc(C(F)(F)F)c2)[C@@H]1O 257297499 RHMZVFCWHPFQFV-WKDRNLAYSA-N 451.489 2.552 0 40 JFAB COc1ccc(CCNC(=O)[C@@H]2CN(C)C[C@H]2c2ccc(CNCc3cnc(OC)nc3)cc2)cc1 257334820 YHMMQKCORVFRPC-IZZNHLLZSA-N 489.620 2.788 0 40 JFAB O=C(N1CC[C@](O)(CN2CCN(c3ccccc3)CC2)C1)C1(c2ccccc2F)CCOCC1 257343078 ZRKBLFPJZPQYQR-SANMLTNESA-N 467.585 2.660 0 40 JFAB COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc2C)cc1OC 408589979 INUREAZXMZXODG-UHFFFAOYSA-N 476.595 2.925 0 40 JFAB CCn1c(SCC(=O)Nc2cc(F)ccc2C)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1 408596986 XIFBQQSYLZVCAX-LJQANCHMSA-N 487.557 2.948 0 40 JFAB Cc1cccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(Cl)c(Cl)c3)C2)c1 408655832 MLYFASHXUYEBGY-CQSZACIVSA-N 464.305 2.977 0 40 JFAB CCCCNC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 408705200 ZQIKQVCKTCUGTR-MRXNPFEDSA-N 475.567 2.781 0 40 JFAB Cc1ccccc1N1CCC(O)(CN2CCOC[C@](O)(COc3ccc(F)c(F)c3)C2)CC1 585282737 NGTZEBXVLKGNGQ-VWLOTQADSA-N 462.537 2.747 0 40 JFAB COc1cccc(N2CCC(O)(CN3CC[C@H](O)[C@@](O)(COc4c(C)ccc(C)c4C)C3)CC2)c1 585286698 HVTFKQQRZONOGH-LSYYVWMOSA-N 484.637 2.828 0 40 JFAB CN(CCCC[C@H]1C(=O)N(C)CCCCCOc2ccccc2C(=O)N1C)C(=O)c1cncnc1 643559746 JFWABIQNQVCXQU-QFIPXVFZSA-N 481.597 2.881 0 40 JFAB Cc1nc(C(F)(F)F)ccc1C(=O)N1CCC2(CCCCn3cc(nn3)COCCNC2=O)CC1 643563919 JHUAPVMJNWOMMD-UHFFFAOYSA-N 494.518 2.740 0 40 JFAB CC(C)(C)OC(=O)N1C(=O)CC[C@@H](N2C(=O)c3cc(F)c(Br)cc3C2=O)C1=O 2362803725 BUMPSVAGPXVASY-GFCCVEGCSA-N 455.236 2.637 0 40 JFAB Cc1sc2nc(SCC(=O)NCCN3C(=O)CSC3=O)n(C(C)C)c(=O)c2c1C 3447355 XTANXSRQJFANML-UHFFFAOYSA-N 454.599 2.559 0 40 JFAB CCN(CC)CCCNC(=S)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C[C@@H]1CCCO1 6193148 JYQULKDOTCQMJR-FQEVSTJZSA-N 488.654 2.887 0 40 JFAB O=C(c1nccnc1-c1nc2ccccc2s1)N1CCN(S(=O)(=O)c2cccs2)CC1 8924635 QSGDHSJJNNJRPA-UHFFFAOYSA-N 471.589 2.962 0 40 JFAB CCCNS(=O)(=O)c1cccc(C(=O)O[C@H](C)C(=O)c2[nH]c(C)c(C(=O)OC)c2C)c1 9217758 WPLMZQDIKYXVBI-CQSZACIVSA-N 450.513 2.535 0 40 JFAB CC1CCC2(CC1)NC(=O)N(NC(=O)CSc1nc(C3CC3)n(-c3ccccc3)n1)C2=O 9464378 RFOASYSMQXEUDI-UHFFFAOYSA-N 454.556 2.769 0 40 JFAB CN(CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)Cc1ccc(Br)s1 9468065 QPVAVLUYNDUAAK-UHFFFAOYSA-N 488.429 2.602 0 40 JFAB O=C(CSc1nc(-c2ccncc2)n[nH]1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 9496280 DWCJTWLZVRFKJE-UHFFFAOYSA-N 494.602 2.645 0 40 JFAB C[C@]1(CCc2ccccc2)NC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)C1=O 9753415 ALTZWTMLBOXBBX-RUZDIDTESA-N 498.605 2.743 0 40 JFAB CCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OCC(=O)NCc1ccccc1OC 9761916 PYDWYUVMKOYBCS-UHFFFAOYSA-N 471.897 2.766 0 40 JFAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1 12877610 GKVJXJREPJLUBB-NRFANRHFSA-N 475.517 2.762 0 40 JFAB Cc1ccc(C)c(N(CC(=O)NC[C@H]2CCCO2)C(=O)CNS(=O)(=O)c2ccc(Cl)cc2)c1 13503248 MEUUJWUMUVSEGW-LJQANCHMSA-N 494.013 2.564 0 40 JFAB CC[C@H](C(=O)Nc1ccccc1C(=O)NCCCOC)N(c1ccc(F)cc1)S(C)(=O)=O 13686480 QQERZISFSNIYBZ-HXUWFJFHSA-N 465.547 2.775 0 40 JFAB O=C(CNC(=O)c1ccc(Br)o1)Nc1ccc2nc(N3CCOCC3)sc2c1 14068348 NRNOWDWDFUYHPL-UHFFFAOYSA-N 465.329 2.857 0 40 JFAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCN(C(=O)C3CC3)CC2)c1 14093929 UUSOGVBKPHSXLB-UHFFFAOYSA-N 475.998 2.855 0 40 JFAB COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)O[C@@H](C)C(=O)Nc1cc(C)on1 14249456 MWZWDLWHPUPXPH-AWEZNQCLSA-N 463.446 2.972 0 40 JFAB Cc1ccc(Cn2nnc3c(=O)[nH]c([C@@H]4CCCN(S(=O)(=O)c5ccccc5F)C4)nc32)cc1 15907292 YIWGHWJYNQXFSW-QGZVFWFLSA-N 482.541 2.579 0 40 JFAB Cc1nc2ccc(NC(=O)c3cc(=O)[nH]c4ccc(S(=O)(=O)N5CCOCC5)cc34)cc2s1 16045865 MKOWXRWIFJPLIJ-UHFFFAOYSA-N 484.559 2.719 0 40 JFAB O=S(=O)(c1ccc(I)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 16780261 GCCUDOKZJNVUFV-UHFFFAOYSA-N 486.331 2.526 0 40 JFAB COc1cc2c(cc1OC)CN(C(=O)Cn1cnc3ccc(Br)cc3c1=O)CC2 18483150 KGJBJZZDTJXJAO-UHFFFAOYSA-N 458.312 2.761 0 40 JFAB CC(C)CCC[C@H](C)NC(=O)COC(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 19134898 JEVSFBHTCRNAGE-KRWDZBQOSA-N 463.600 2.722 0 40 JFAB O=C(OCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1cc2ccccc2s1 19198116 RLAOMPADACKZIO-UHFFFAOYSA-N 462.524 2.730 0 40 JFAB COC(=O)[C@]1(c2ccccc2)N[C@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]21 19592410 BYCNFUAPZHZIRN-IILZIBOQSA-N 486.480 2.640 0 40 JFAB O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccco1 23989514 UCKAYPWWELTSSB-NRFANRHFSA-N 461.518 2.694 0 40 JFAB C[C@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)Nc1ccc(C(=O)c3nccn3C)cc1)C2=O 24596933 DZVOTJWFSWYLRX-IZHWHUGBSA-N 451.527 2.726 0 40 JFAB O=C(c1ccc(Cn2ccccc2=O)o1)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 26022985 FANYBQBLSBUOOF-UHFFFAOYSA-N 496.372 2.943 0 40 JFAB CCc1ccccc1NC(=O)CSC1=N[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(OC)ccc1OC 32640034 RYTQSOUTYOZUCY-ICSRJNTNSA-N 489.619 2.980 0 40 JFAB CCc1ccccc1-n1c(SCCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nnc1N1CCOCC1 32871226 QUFQNDXEFIRKJM-UHFFFAOYSA-N 493.593 2.957 0 40 JFAB CCOC(=O)CCN(C[C@@H]1CCCN1CC)S(=O)(=O)c1ccc(OCC)c(OCC)c1 48286149 STPOBOGEOYKERK-SFHVURJKSA-N 456.605 2.912 0 40 JFAB CC(C)Nc1ncnc2c1ncn2CN1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 62626362 APPVDZDUTRVYJD-UHFFFAOYSA-N 479.976 2.626 0 40 JFAB CCOC(=O)Nc1ccc2c(COC(=O)CCN3C(=O)[C@H]4CCCC[C@@H]4C3=O)cc(=O)oc2c1 102127922 YVQUFUKRWZIBHS-ROUUACIJSA-N 470.478 2.970 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 223052949 CEBBPFXDIBFFOV-JOCHJYFZSA-N 459.612 2.949 0 40 JFAB COCCCNC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1 225522917 LMAQIBNFBJCHGR-IBGZPJMESA-N 473.595 2.801 0 40 JFAB CCOc1ccc2ccccc2c1C(=O)NCCN1CCN(C[C@H](O)COC(C)(C)C)CC1 244909741 ATKPQJQJULRIGM-NRFANRHFSA-N 457.615 2.762 0 40 JFAB Cc1cc(NC(=O)COC(=O)[C@@H](C)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(C)c1Br 408664710 QVILWJALDBNNJO-ZCHQSPEWSA-N 475.339 2.743 0 40 JFAB O=C(NC[C@H](O)COc1ccc(F)c(F)c1)C(=O)Nc1ccc(-c2noc(C(F)(F)F)n2)cc1 591854995 XVKLZKKWLDODTJ-LBPRGKRZSA-N 486.353 2.528 0 40 JFAB COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)NCCc3ccc(O)cc3)[C@H]21 604404640 GLVHCTKTEBPAQC-VWLOTQADSA-N 487.512 2.883 0 40 JFAB biogenic CCn1c(Cn2nnc(-c3ccccc3)n2)nnc1SCC(=O)Nc1ccc(OC)cc1OC 922135 CJFMALUISOCGPD-UHFFFAOYSA-N 480.554 2.748 0 40 JFAB COc1cc([C@@H]2OC(=O)[C@@H]3[C@@H]2C(=O)O[C@H]3c2ccc(OC(C)=O)c(OC)c2)ccc1OC(C)=O 8384507 TZUOQQNNRRRFIM-LRSLUSHPSA-N 470.430 2.683 0 40 JFAB biogenic,in-vitro COc1cc2c(cc1OC)CN(C(=O)N[C@H](C(=O)NCc1ccc3c(c1)OCO3)C(C)C)CC2 8879705 ZIJPRADSMRMITM-QHCPKHFHSA-N 469.538 2.841 0 40 JFAB biogenic COc1ccc(C(=O)N[C@]2(C(F)(F)F)NC(=O)N(CC3CCCCC3)C2=O)c(OC)c1OC 9159212 CDSHPZDBZVXDMN-FQEVSTJZSA-N 473.448 2.833 0 40 JFAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)C(O)(c2ccccc2)c2ccccc2)c1 9180828 QYZFRUXOVCDBSO-UHFFFAOYSA-N 477.469 2.678 0 40 JFAB Cc1ccc(C)c(N2N=C(C(=O)OCC(=O)c3cc(C)n([C@H]4CCS(=O)(=O)C4)c3C)CCC2=O)c1 9397378 BSZPDYYEGXZKML-IBGZPJMESA-N 499.589 2.990 0 40 JFAB CC[C@H](C)[C@H](NC(=O)c1cn(CC)c2cc3c(cc2c1=O)OCO3)C(=O)NCc1ccncc1 9411117 MVSRJGXFDWEDOO-NYHFZMIOSA-N 464.522 2.606 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)OCc1ccc(C(=O)OC)o1)n2C 9467053 PISVKKAHTFXHLO-UHFFFAOYSA-N 477.539 2.659 0 40 JFAB Cc1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1Cl 9519753 JBSCEBSLZPRMQP-UHFFFAOYSA-N 489.981 2.874 0 40 JFAB Cc1ccc(-c2csc3ncn(CC(=O)N(C4CC4)[C@H]4CCS(=O)(=O)C4)c(=O)c23)cc1C 9645292 LSEUQDPOECHFDA-SFHVURJKSA-N 471.604 2.920 0 40 JFAB COc1cc2c(cc1/C=C/C(=O)N1CCN(S(=O)(=O)Cc3ccccc3)CC1)O[C@H](C)C2 9664142 CNCMHKADHPREAY-GFOMBABLSA-N 456.564 2.706 0 40 JFAB Cn1c(=O)c2c(nc3n2CC(c2ccc(Cl)cc2)=NN3Cc2ccccc2F)n(C)c1=O 9707490 SJMDLBGWVUNOCC-UHFFFAOYSA-N 452.877 2.651 0 40 JFAB Cc1ccc(CNC(=O)C(=O)NCC[C@H]2CCCCN2S(=O)(=O)c2ccc(F)c(C)c2)cc1 9748117 KDWBBSJSQNGZID-HXUWFJFHSA-N 475.586 2.808 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)OCC(=O)c3c[nH]c4ccccc34)CC2)cc1 9820816 CXEVWICKUIMKDQ-UHFFFAOYSA-N 497.573 2.516 0 40 JFAB Cc1cc(S(=O)(=O)N2CCN(C(=O)NCCCOC(C)C)CC2)ccc1Br 9883777 LGNSAHLXFOCEOQ-UHFFFAOYSA-N 462.410 2.589 0 40 JFAB COc1cc(NS(=O)(=O)c2c(C)cc(N3C(=O)CCS3(=O)=O)cc2C)c(OC)cc1Cl 11998402 LCIVXNAKDZLBPV-UHFFFAOYSA-N 488.971 2.841 0 40 JFAB O=C(Cn1cnc2c(Cl)cc(Cl)cc2c1=O)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 12599298 UOASPOOJIYELRN-INIZCTEOSA-N 480.373 2.919 0 40 JFAB COC(=O)c1sc(NC(=O)Cn2cnc3ccc(Br)cc3c2=O)c(C(=O)OC)c1C 12817168 BKKXOHGKMAWUGN-UHFFFAOYSA-N 494.323 2.741 0 40 JFAB CN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)Nc1ccc(I)cc1 12890822 HZSSZGBYLJHCGY-IBGZPJMESA-N 461.259 2.839 0 40 JFAB O=C(CN1CCN(S(=O)(=O)c2ccccc2F)CC1)N(Cc1ccccc1)Cc1ccco1 12987626 QYWVUDPGQRTCNU-UHFFFAOYSA-N 471.554 2.954 0 40 JFAB COCCn1cnc2c1c(=O)n(CC(=O)OCc1ccc(C(C)C)cc1)c(=O)n2Cc1ccccc1 13031809 MJGWAHROKVFQGN-UHFFFAOYSA-N 490.560 2.921 0 40 JFAB COc1ccc(N2C(=O)[C@@H]3[C@H](Cc4ccc(O)cc4)N[C@@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1 13541184 XRKRKVXSSIRFFM-NBCVKUGOSA-N 487.487 2.708 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N(C)Cc3ccccc3N3CCOCC3)C2)cc1 14067701 ZIGIMBVGOXHXDD-OAQYLSRUSA-N 487.622 2.591 0 40 JFAB CN(Cc1ccc2c(c1)OCCO2)C(=O)c1ccc(NC(=O)CSc2nncn2C)cc1 14168311 IUHREPNSXWCOCB-UHFFFAOYSA-N 453.524 2.589 0 40 JFAB O=C(Cc1csc(N2CCCC2=O)n1)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1 14190098 PCYRPJOLQNNZMQ-UHFFFAOYSA-N 460.537 2.523 0 40 JFAB O=C(Nc1ccc(N2CCOCC2)nc1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 14199473 VMCCXVHTPJAGRC-UHFFFAOYSA-N 481.578 2.610 0 40 JFAB CCCCN(C(=O)C1=NN(c2cc(C)ccc2C)C(=O)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 14720154 FYIZRCSJUPRGNG-UHFFFAOYSA-N 482.585 2.708 0 40 JFAB C[C@@]1(CCc2ccc(O)cc2)NC(=O)N(CC(=O)Nc2ccc(I)cc2)C1=O 16046347 YCUYMLDSMNMTOJ-FQEVSTJZSA-N 493.301 2.879 0 40 JFAB COc1ccc(C(=O)CSC[C@@H](O)[C@H](O)CSCC(=O)c2ccc(OC)cc2)cc1 19625369 AVHJLHJSIFSSLU-FGZHOGPDSA-N 450.578 2.958 0 40 JFAB COc1ccccc1-c1noc(CCCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1 19816380 ZTJYNUOFYLPXJX-UHFFFAOYSA-N 486.550 2.728 0 40 JFAB CCOC(=O)c1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)cc1Cl 20458802 POFAFBCUCCOCNO-UHFFFAOYSA-N 457.911 2.907 0 40 JFAB Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2ccccc2C(=O)c2ccccc2)cc1C 20888910 XTYMVAPAIKYZFO-UHFFFAOYSA-N 480.542 2.995 0 40 JFAB NC(=O)c1ccc(NC(=O)Cn2nc(-c3cccs3)c3sc(N4CCCC4)nc3c2=O)cc1 23108834 QVFPROQRZZHRBZ-UHFFFAOYSA-N 480.575 2.919 0 40 JFAB CNS(=O)(=O)Cc1ccccc1CNC(=O)c1ccc(-n2c(C)nc3ccccc3c2=O)cc1 24605606 NDRQOBCSTBBYKM-UHFFFAOYSA-N 476.558 2.673 0 40 JFAB CS(=O)(=O)N1CCN(c2ccc(NC(=O)COc3ccc(Br)cc3)cc2)CC1 32125128 FDWFANITKHHLBN-UHFFFAOYSA-N 468.373 2.548 0 40 JFAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)CC(=O)Nc1cc2c(cc1Cl)OCCO2 32860157 IBJUAJMJGQMJSV-CQSZACIVSA-N 472.929 2.745 0 40 JFAB CCOC(=O)c1sc(NC(=O)CN2CCC(C(=O)N3C[C@@H](C)O[C@H](C)C3)CC2)cc1C 32927206 BSIYRLKKMDPGCE-HZPDHXFCSA-N 451.589 2.520 0 40 JFAB COc1ccc(NC(=O)Nc2snnc2C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc1 33436153 NPTVJPFDQJLURT-KGLIPLIRSA-N 466.523 2.612 0 40 JFAB Cc1ccc(NC(=O)[C@@H]2CCCN(c3ncccc3Cl)C2)cc1S(=O)(=O)N1CCOCC1 40134938 ATBDZZSSXXVFBQ-QGZVFWFLSA-N 479.002 2.919 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccccc5)sc4n3)CC2)cc1 41077611 ZWPUGTNFJVTIQQ-UHFFFAOYSA-N 481.603 2.633 0 40 JFAB O=C(Nc1ccnn1C[C@@H]1CCOC1)c1ccc(C(=O)Nc2ccnn2C[C@H]2CCOC2)cc1 58157588 SMCDNYYJQRVPPL-HDICACEKSA-N 464.526 2.657 0 40 JFAB COc1ccc(CNC(=O)Cn2c(=O)n(-c3ccccc3OC)c(=O)c3sccc32)cc1OC 67217974 SGZGUQYDJOSIDH-UHFFFAOYSA-N 481.530 2.556 0 40 JFAB CCN1C(=O)[C@H](NC(=O)C(=O)NCCc2c[nH]c3ccccc23)c2cc(Br)ccc21 101476417 QBAXRGXIPPFTGM-LJQANCHMSA-N 469.339 2.813 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O 222628064 BWFJJOLOWLMRCD-KRWDZBQOSA-N 479.574 2.544 0 40 JFAB Cc1cc(NC(=O)[C@@H]2[C@@H]3C(=O)N(c4cccc(F)c4)[C@@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@@]2(C)O4)no1 227144371 CLWRQBMHDCACBI-AATVZCHVSA-N 482.512 2.721 0 40 JFAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3[C@H]3C=CC=NN23)cc1OC 253487451 KQHPQMMPALRFHS-RCOXNQKVSA-N 465.893 2.954 0 40 JFAB O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)NCc1ccc2c(c1)OCO2 408555611 GOOAAHUWIWVXAL-UHFFFAOYSA-N 466.515 2.862 0 40 JFAB CCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(OCC)cc3)CC2=O)cc1 408655780 MEOFENRGHVCDIN-QGZVFWFLSA-N 454.479 2.797 0 40 JFAB Cc1cccc(C(=O)NCc2nnc(SCC(=O)Nc3sc4c(c3C(N)=O)CCCC4)n2C)c1 409153786 FMMBUMZEVATUMJ-UHFFFAOYSA-N 498.634 2.824 0 40 JFAB O=C1N[C@@H](CC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@H]45)[C@H]32)C(=O)N1Cc1ccccc1 524729228 KKKMURGQCMALKI-WHGMEAMLSA-N 462.594 2.919 0 40 JFAB biogenic Cc1[nH]c(=O)[nH]c(=O)c1CSc1nnc([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)o1 1873872 FBIBNFFGUMRJIT-HNNXBMFYSA-N 459.528 2.855 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(=O)O)cc3)c(=O)n2[C@H]1c1ccc(F)cc1 2185496 XNKILWFYEHUPLW-SQWSFHKJSA-N 466.490 2.636 0 40 JFAB COc1ccc2cc(CN(CCCO)C(=S)NCCc3ccc(OC)c(OC)c3)c(=O)[nH]c2c1 6282757 LIEQQNQHHKDVPU-UHFFFAOYSA-N 485.606 2.856 0 40 JFAB Nn1cc(-c2ccccc2)nc1SCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 6467661 RPHATOZYKSQHMP-UHFFFAOYSA-N 492.026 2.543 0 40 JFAB COc1ccc(NC(=O)COc2ccc(F)c3c2C(=O)C[C@H]3C)cc1S(=O)(=O)N1CCOCC1 8726438 FITDQYXAYCWQMG-CQSZACIVSA-N 492.525 2.563 0 40 JFAB CC(=O)N1CCC2(CC1)CC(=O)c1ccc(OCC(=O)N3CCN(c4ccc(F)cc4)CC3)cc1O2 8991686 HFLNIVPPLGXJOU-UHFFFAOYSA-N 495.551 2.900 0 40 JFAB COc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccccc3)c(N)n2)cc1OC 9152090 PAYPUZLCHLGBMF-UHFFFAOYSA-N 460.537 2.640 0 40 JFAB CCCCCN1C(=O)NC(=O)[C@]2(Cc3c(nc4ccccn4c3=O)N3CCc4ccccc4[C@@H]32)C1=O 9167928 IHAIVOPSBUVWMQ-JIPXPUAJSA-N 485.544 2.609 0 40 JFAB CNC(=S)Nc1ccc2c(c1)CC1(C(=O)N(C)C(=O)N(C)C1=O)[C@H]1N2[C@@H]2CC(C)(C)C[C@@]1(C)C2 9186251 YHJGUGBSHQYESE-SDWUMEBZSA-N 483.638 2.969 0 40 JFAB O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1 9220048 OBQAIQRCYDAWGL-UHFFFAOYSA-N 452.448 2.638 0 40 JFAB Nn1c(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)nnc1-c1ccco1 9662352 JFPFMAWTARFRMT-UHFFFAOYSA-N 497.002 2.811 0 40 JFAB COc1ccccc1CNC(=O)C(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1C 9749955 ZHBPEQREOUUQAE-FQEVSTJZSA-N 491.585 2.509 0 40 JFAB Cc1c(C)c(C)c(S(=O)(=O)NCCC(=O)OCc2cccc(S(=O)(=O)N(C)C)c2)c(C)c1C 10071046 RPDLQLACZMWVEE-UHFFFAOYSA-N 496.651 2.891 0 40 JFAB COc1cccc(NC(=O)COc2ccc(C(=O)OCC(=O)Nc3cc(C)nn3C)cc2)c1 10522415 HEVVRJGAQGTKLC-UHFFFAOYSA-N 452.467 2.550 0 40 JFAB C[C@H](Sc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1)C(=O)NCCC1=CCCCC1 12557582 CXGRTTZYPHIHHB-KRWDZBQOSA-N 452.646 2.505 0 40 JFAB O=C(c1ccc(Cl)cc1)N1CCC[C@@H](C(=O)N2C[C@@H](C(=O)N3CCOCC3)Oc3ccccc32)C1 12879947 FWTULQDFKQPJLU-XXBNENTESA-N 497.979 2.845 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H](NC(=O)C3CCCCC3)C(C)C)CC2)c(C)c1 12897426 OJDJHYPGUXIJLX-QFIPXVFZSA-N 463.644 2.857 0 40 JFAB CCOc1ccc(NC(=O)[C@H]2CCCN(c3cnccn3)C2)cc1S(=O)(=O)N1CCCCC1 12914181 PWUKWSNLDPJFMK-SFHVURJKSA-N 473.599 2.905 0 40 JFAB COCCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC(C)(C)C)c1cc(OC)ccc1OC 13029028 JZODWFDHOXSPTD-QHCPKHFHSA-N 483.569 2.580 0 40 JFAB COc1ccc2c(c1)CCC[C@]21NC(=O)N([C@H](C)C(=O)Nc2ccc3c(c2)OCCO3)C1=O 13164978 SVDGNMXCEVDRDO-SHACYNPGSA-N 451.479 2.577 0 40 JFAB COCCNC(=O)[C@H](c1cccc(OC)c1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 13509005 IOHIKAOQXDNDEE-DEOSSOPVSA-N 477.521 2.566 0 40 JFAB CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(OC)cc2)C1)C(=O)NCCC(C)C 13653535 FEWJVHRHYAGCQV-IPJJNNNSSA-N 481.659 2.789 0 40 JFAB O=C(COc1ccc2nc3n(c(=O)c2c1)CCC3)N1CCC(O)(c2ccc(Cl)cc2)CC1 13690529 WDISWYVTXYCULO-UHFFFAOYSA-N 453.926 2.885 0 40 JFAB CC[C@@H](C(=O)Nc1ccc2c(c1)n(C)c(=O)n2C)N(c1cccc(Cl)c1)S(C)(=O)=O 13712724 IXGIWFSZTJLMKR-INIZCTEOSA-N 450.948 2.714 0 40 JFAB CC(C)Oc1ccccc1NS(=O)(=O)c1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1 13731194 AECWZFCHCRHJPP-UHFFFAOYSA-N 452.554 2.977 0 40 JFAB CN(c1ccc(OCC(=O)Nc2ccc(C(N)=O)cc2)cc1)S(=O)(=O)c1ccc(F)cc1 14137492 KDBLECNPZFJEFS-UHFFFAOYSA-N 457.483 2.767 0 40 JFAB C[C@]1(c2ccc(OC(F)F)cc2)NC(=O)N(CC(=O)Nc2ccc(N3CCCC3=O)cc2)C1=O 14158189 IXGCRPDDUQULGL-HSZRJFAPSA-N 472.448 2.821 0 40 JFAB COc1ccccc1[C@H](CNC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)N(C)C 14190539 JTHJPXGNWGTHAF-KRWDZBQOSA-N 491.518 2.787 0 40 JFAB CS(=O)(=O)c1ccc2nc(NC(=O)c3ccc4c(c3)SC3=NS(=O)(=O)CCN34)sc2c1 14462290 YKTWMDBPBROPOW-UHFFFAOYSA-N 494.601 2.564 0 40 JFAB O=C1[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1CCc1ccccc1 16021823 PQDAMNOGOAJFQD-NLJXWPIHSA-N 485.515 2.737 0 40 JFAB Cc1ccc(N(CC(=O)NC(C)(C)C)C(=O)C[S@@](=O)CC(=O)Nc2ccc(F)cc2)cc1 19941141 VPARCDQQAQRNAS-JGCGQSQUSA-N 461.559 2.769 0 40 JFAB CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N3CCN(C(=O)c4ccco4)CC3)cc2c1 19972913 WLZXUWICVYPNEJ-QFIPXVFZSA-N 489.580 2.972 0 40 JFAB Cc1nnc(NC(=O)CCC(=O)N2CCN(CCOc3cccc4ccccc34)CC2)s1 20436804 LHJLGFSZDMFKHI-UHFFFAOYSA-N 453.568 2.942 0 40 JFAB CC(C)NC(=O)N1C[C@@H]2C[C@H](C1)c1ccc(-c3ccccc3CN3CCOCC3)c(=O)n1C2 20503627 MRLOHELIPFPPSA-PZJWPPBQSA-N 450.583 2.885 0 40 JFAB biogenic,in-vitro CCN(C(=O)COC(=O)CN1C(=O)NC2(CCC(C)CC2)C1=O)c1nc2ccccc2s1 23846331 KUGPQPLSHRCPDT-UHFFFAOYSA-N 458.540 2.693 0 40 JFAB COc1ccc(C(NC(=O)COC(=O)c2ccc(N3CCOCC3)nc2)c2ccc(OC)cc2)cc1 24965367 XGERUPUOUCJBKO-UHFFFAOYSA-N 491.544 2.998 0 40 JFAB Nc1nc(COC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)nc(Nc2ccc(Cl)cc2)n1 32854382 HLWFAKMIHMRSGV-UHFFFAOYSA-N 463.885 2.864 0 40 JFAB Cc1ccc(S(=O)(=O)NC2CC2)cc1C(=O)Nc1cccc(Cn2nc3ccccn3c2=O)c1 32926438 NSABIGJMQSOLSS-UHFFFAOYSA-N 477.546 2.546 0 40 JFAB COc1ccccc1N1CCN(C(=O)Cn2nc3ccc(-c4ccc(C)c(C)c4)nn3c2=O)CC1 33309451 CHSDQWBEVCYJQB-UHFFFAOYSA-N 472.549 2.532 0 40 JFAB Cc1cc(NC(=O)[C@@H]2[C@@H]3C(=O)N(c4ccccc4C)[C@@H](C(=O)NC(C)(C)C)[C@]34C=C[C@@]2(C)O4)no1 33939909 GDDBZJOHHCIGIG-SIBACELJSA-N 478.549 2.890 0 40 JFAB COc1ccc([C@@H]2CC(c3cc(C)ccc3C)=NN2C(=O)Cn2nnc3c(O)nnc(O)c32)cc1 35678032 GRQRGVNUIIQLAN-IBGZPJMESA-N 473.493 2.636 0 40 JFAB C[C@@H]1CC[C@@H]2[C@](C)(CC[C@H](OC=O)[C@@]2(C)COC=O)[C@@]12CC[C@@](CCOC=O)(COC=O)O2 35805311 ZXRGOMJMRQGALF-YQWKZKMJSA-N 468.543 2.578 0 40 JFAB COc1cc(OC)cc(C(=O)N2CCC(C(=O)N3CCN(c4ccccc4OC)CC3)CC2)c1 58974168 MZQGGFIIGOEGHW-UHFFFAOYSA-N 467.566 2.913 0 40 JFAB COc1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CC[C@]4(O)CCCC[C@@H]4C3)cc2)cc1 95480306 YWNWTDMRQOQOQJ-HYBUGGRVSA-N 458.580 2.941 0 40 JFAB O=C(N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=S)n2Cc1ccco1)c1ccc(F)cc1 101339484 FHQFESNRQMWTQK-SFHVURJKSA-N 468.388 2.826 0 40 JFAB CC(C)C[C@H](C(=O)O)N1C(=O)[C@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5cccnc5)[C@H]34)[C@@H]2C1=O 101953298 BDHMULYMCDXLER-FVBJMKTCSA-N 499.614 2.804 0 40 JFAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)[C@@H](C)C(=O)N[C@H]1CCCc2ccccc21 103931169 WUYLAOBZYDFSFK-NOXFTYBFSA-N 458.628 2.874 0 40 JFAB COC(=O)CN1C(=O)S/C(=C\c2ccc(OCC(=O)Nc3ccccc3OC)cc2)C1=O 106758045 UOHWKONAHJWNSB-WQRHYEAKSA-N 456.476 2.922 0 40 JFAB COC(=O)CSc1nnc(NC(=O)[C@@H](C)N(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)s1 222800523 GVRYWEIDBVLKFU-MRVPVSSYSA-N 499.423 2.903 0 40 JFAB O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCc2cc(Br)ccc21 222890816 GCYAYYRJZALDCL-UHFFFAOYSA-N 479.396 2.992 0 40 JFAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223273201 USGKDAXYKZBDCH-UIFIKXQLSA-N 457.546 2.800 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 223518154 HLQAHCNIKCZZKQ-MRXNPFEDSA-N 451.976 2.659 0 40 JFAB CCCc1ccc(OCCNC(=O)[C@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1 224114908 KNSPAFBHNAEWKT-KRWDZBQOSA-N 462.568 2.760 0 40 JFAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ncn[nH]2)Cc2cccc(Cl)c2)cc1 226029470 AONBQJKQYAOMOQ-UHFFFAOYSA-N 480.015 2.866 0 40 JFAB O=C(C[C@@]1(COc2ccccc2)CCCN(S(=O)(=O)c2cccc(F)c2)C1)N1CCOCC1 257256766 KMULNRRIDBPMFB-DEOSSOPVSA-N 476.570 2.925 0 40 JFAB Cc1cccc(CN(C(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)[C@H](C)C(=O)NC(C)(C)C)c1 260896343 DJFVAFSKPVZJAP-HXUWFJFHSA-N 488.654 2.940 0 40 JFAB COc1ccc(C)cc1S(=O)(=O)N[C@@H](C)C(=O)N1CCN(c2cccc(Cl)c2)CC1 408594865 QZCWKEMPQIMOAC-INIZCTEOSA-N 451.976 2.673 0 40 JFAB CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccccc3)c2=O)=N[C@@H]1c1ccc(O)c(OC)c1 408729594 CQPDKIJVTBYAGS-JAORQVBISA-N 450.516 2.621 0 40 JFAB COCCN1C(=O)S/C(=C/c2ccc(OCC(=O)OC)c(I)c2)C1=O 409124311 BFIMOWBYYABARY-MDWZMJQESA-N 477.276 2.526 0 40 JFAB CCOc1ccccc1OC[C@H](O)CN(C)Cc1ccc(OCCN2CCOCC2)c(OC)c1 585272380 KINNRKZGEWPQQB-JOCHJYFZSA-N 474.598 2.677 0 40 JFAB Cc1cc(OC[C@@]2(CC(=O)N3CCOCC3)CN(C(=O)C[C@@H]3CCCCO3)CCO2)ccc1Cl 585286467 PFCTWQBCVADQSX-NBGIEHNGSA-N 495.016 2.833 0 40 JFAB O=C(CN(Cc1ccc2c(c1)OCO2)C(=O)Cn1nnc(-c2cccs2)n1)NC1CCCCC1 887392 PGOGHONVPWAPRW-UHFFFAOYSA-N 482.566 2.608 0 40 JFAB CCn1c(Cn2nnc(-c3ccccc3)n2)nnc1SCC(=O)Nc1cc(OC)cc(OC)c1 922123 HAPKUYSPFFTPTR-UHFFFAOYSA-N 480.554 2.748 0 40 JFAB CSCC[C@H](NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)C(=O)Nc1ccc(NC(C)=O)cc1 2146826 CNJJMBLXGCDBGS-LQWHRVPQSA-N 497.621 2.696 0 40 JFAB biogenic CCCN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(C)N=3)c2ccccc21 2286600 HBNQLYQFYGWBSP-SADKCHQCSA-N 473.554 2.535 0 40 JFAB COc1cc(C(=O)NCC(=O)OCc2cc(=O)oc3c(C)c(C)ccc23)cc(OC)c1OC 3414310 LGPQUQMQIVMBQK-UHFFFAOYSA-N 455.463 2.909 0 40 JFAB COc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3)[C@H](C)C(=O)NCCC(C)C)n2)cc1OC 6134038 YVWTWDIJVURTHG-LJQANCHMSA-N 494.596 2.937 0 40 JFAB Cn1c(=O)c2sccc2n2c(CCC(=O)N3CCN(c4cccc(Cl)c4)CC3)nnc12 8592250 CUDHCXAHJJBKFJ-UHFFFAOYSA-N 456.959 2.578 0 40 JFAB CC[C@]1(c2ccc(C)cc2)NC(=O)N(CC(=O)c2cc(C)n([C@@H]3CCS(=O)(=O)C3)c2C)C1=O 8862458 YCPRAJOKIBKYHI-NTKDMRAZSA-N 471.579 2.813 0 40 JFAB O=C1CCc2cc(-c3csc(NC(=O)c4cccc(S(=O)(=O)N5CCOCC5)c4)n3)ccc2N1 9056681 FFJQOUKBUDQYSG-UHFFFAOYSA-N 498.586 2.968 0 40 JFAB CCC(=O)N(c1nnc(SCC(=O)N2CCN(C(=O)c3cccs3)CC2)s1)C1CC1 9218420 RIQSMKXDBQHREN-UHFFFAOYSA-N 465.626 2.582 0 40 JFAB Nn1c(SCC(=O)Nc2ccc(Br)cc2F)nnc1-c1n[nH]c2c1CCC2 9541073 JUGDGDUNOSAYJO-UHFFFAOYSA-N 452.313 2.503 0 40 JFAB O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N(Cc1cccs1)C[C@@H]1CCCO1 9592333 HGRXJWMVZKLEEL-SFHVURJKSA-N 450.582 2.590 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2ccc(NC(=O)c3cccs3)cc2)CC1 9610193 ROLKMNRYIZCUPQ-UHFFFAOYSA-N 474.564 2.752 0 40 JFAB O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)N1CCN(c2ccc(F)cc2)CC1 9716528 HFYARTKTERYNDF-UHFFFAOYSA-N 472.520 2.970 0 40 JFAB O=C(CSc1nnnn1C1CCCC1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 9832140 ANDHDIHPDIVTDC-UHFFFAOYSA-N 450.590 2.694 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(CNC(=O)N2CCC(NC(=O)c3ccccc3)CC2)cc1 9863037 APZAZBAVJLNPAW-UHFFFAOYSA-N 472.611 2.821 0 40 JFAB Cc1ccc(NC(=O)Cn2nc3c(=O)n(-c4ccc(Br)cc4)ccn3c2=O)c(C)c1 12414668 CXCYYDBRSICFCO-UHFFFAOYSA-N 468.311 2.665 0 40 JFAB COCCN(C(=O)CCC(=O)Nc1cc(C)on1)[C@@H](C(=O)NC(C)(C)C)c1ccc(OC)cc1 12492524 CUBRWLIJVQASRA-JOCHJYFZSA-N 474.558 2.841 0 40 JFAB C[C@H](Sc1nc(C(C)(C)C)nc2c1c(=O)n(C)c(=O)n2C)C(=O)N[C@H]1CCCc2ccccc21 12779560 YWSOEHTXMHYIBH-YOEHRIQHSA-N 481.622 2.999 0 40 JFAB C[C@@H](OC(=O)c1cc2ccccc2c(=O)[nH]1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 12811240 LDNWJBIKAIFFRG-MRXNPFEDSA-N 483.546 2.887 0 40 JFAB O=C(CCNS(=O)(=O)c1ccc2ccccc2c1)NCc1nnc2ccc(C(F)(F)F)cn12 12922454 BLAUKUQZSOETGV-UHFFFAOYSA-N 477.468 2.886 0 40 JFAB O=C(CN1CCN(c2cccc(Cl)c2)CC1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 13042002 OCZYFZZGLJKBMB-UHFFFAOYSA-N 463.003 2.885 0 40 JFAB CSCC[C@@H](NC(=O)c1cccc(C)c1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 13114893 UEBGUUKHAWGFBZ-OAQYLSRUSA-N 493.626 2.519 0 40 JFAB COCCNC(=O)[C@@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccc(NC(C)=O)cc1 13508567 YOGPHITYLIGKCJ-XMMPIXPASA-N 490.520 2.520 0 40 JFAB Cc1cc(C)c2[nH]c(=O)c(CN(CCCO)C3(c4nnnn4C(C)(C)C)CCN(C)CC3)cc2c1 13510445 OKRGISANLATWGS-UHFFFAOYSA-N 481.645 2.692 0 40 JFAB Cc1csc(NC(=O)[C@@H](NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)C(C)C)n1 13551586 ADUVTIDDNAKFRH-QAPCUYQASA-N 482.603 2.771 0 40 JFAB CC[C@@H](C(=O)Nc1ccccc1C(=O)NCCCOC)N(c1ccc(C)cc1)S(C)(=O)=O 13686201 XWIVJMBSGJMTEM-NRFANRHFSA-N 461.584 2.945 0 40 JFAB COc1ccc(CC[C@@]2(C)NC(=O)N(CC(=O)c3ccc(CCCNC(C)=O)cc3)C2=O)cc1 14066827 GZPRGVGDQZMHMT-AREMUKBSSA-N 465.550 2.890 0 40 JFAB O=C(C1CCN(c2nc3ccccc3o2)CC1)N1CCN(S(=O)(=O)c2ccccc2)CC1 14342877 LZUWFCQJEXOHFB-UHFFFAOYSA-N 454.552 2.577 0 40 JFAB CC(C)CCN(C(=O)C[C@H]1OC(=O)c2ccccc21)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 14578856 CQPVIUCZHGXEAW-HXUWFJFHSA-N 476.533 2.848 0 40 JFAB C[C@H]1CS(=O)(=O)N(c2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c(Cl)c2)C1=O 15858348 BQHPBVMICYJLHW-AWEZNQCLSA-N 465.934 2.754 0 40 JFAB COc1ccccc1CNC(=O)C(=O)NC[C@H](c1ccco1)S(=O)(=O)c1ccc(Cl)cc1 16973222 NHSTZMDTGICNPS-HXUWFJFHSA-N 476.938 2.889 0 40 JFAB Cc1ccc(Cn2nnc3c(=O)[nH]c(C4CCN(S(=O)(=O)Cc5ccccc5)CC4)nc32)cc1 18203713 NRVORWBWLKCWQG-UHFFFAOYSA-N 478.578 2.581 0 40 JFAB COc1cc2c(cc1OC)[C@H](C)N(CC1(Cc3ccccc3)C(=O)N(C)C(=O)N(C)C1=O)CC2 20112579 MMFXTLVJHACNTM-KRWDZBQOSA-N 465.550 2.902 0 40 JFAB biogenic CCOc1ccc(CCCNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)cc1OC 20244401 KKLMIUHZPBINEL-UHFFFAOYSA-N 467.563 2.595 0 40 JFAB CCN(CC)C1=NC(=O)[C@@H](CC(=O)Nc2cccc(C(=O)O[C@@H](C)C(=O)NC(C)(C)C)c2)S1 21604850 ABGGRMYKLSQYMX-WMLDXEAASA-N 476.599 2.815 0 40 JFAB COCCn1c(C)cc(O)c([C@H](c2ccccc2F)N2CCN(c3ccccn3)CC2)c1=O 22697703 WQOMXPAYOCMWCX-DEOSSOPVSA-N 452.530 2.954 0 40 JFAB COc1ccc2nc(N(CCN3CCOCC3)C(=O)c3ccccc3S(C)(=O)=O)sc2c1 22998456 OVZBLLGVTMJABO-UHFFFAOYSA-N 475.592 2.687 0 40 JFAB CCc1ccccc1NC(=O)CN1CCN([C@H](C)C(=O)NCCc2ccc(OC)cc2)CC1 23376649 AGQHAOSFBYPIOQ-HXUWFJFHSA-N 452.599 2.561 0 40 JFAB COc1cccc(NC(=O)CN(C)C(=O)CN2C(=O)N[C@](C)(c3ccc4ccccc4c3)C2=O)c1 24589670 DJJIFRVDJOFBRZ-AREMUKBSSA-N 474.517 2.713 0 40 JFAB C[C@@]1(c2cccc(Br)c2)NC(=O)N(CN2CCN(C(=O)c3cccs3)CC2)C1=O 24601350 CXXRNUYUTDRTFB-FQEVSTJZSA-N 477.384 2.693 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1oc2ccccc2c1C 32911155 VBLRKEFEWIYOJS-UHFFFAOYSA-N 488.518 2.566 0 40 JFAB CCOC(=O)C1=C(c2ccccc2)N(c2nc(C(=O)OCC)cs2)N[C@]1(O)C(F)(F)F 33435796 UXSHYIRYPZNRGP-GOSISDBHSA-N 457.430 2.870 0 40 JFAB COCCOc1ncccc1-c1noc([C@@H]2CCCN2Cc2ccc(S(C)(=O)=O)cc2)n1 35425043 YNFIZHMOCXBHPH-IBGZPJMESA-N 458.540 2.897 0 40 JFAB biogenic,in-vitro CCc1ccc(C(=O)N2CCN(CC3CCCCC3)CC2)cc1S(=O)(=O)N1CCOCC1 48264476 RTEHBEZMLIYPOR-UHFFFAOYSA-N 463.644 2.608 0 40 JFAB COc1ccc(CNC(=O)C(=O)NC[C@H](c2ccco2)N2CCN(c3ccc(F)cc3)CC2)cc1 56945511 DTIOVYMVBNVNNV-HSZRJFAPSA-N 480.540 2.723 0 40 JFAB COC(=O)C1=C(CN2CCN(c3ccc(C(C)=O)cc3)CC2)NC(=O)N[C@H]1c1cccc(OC)c1 57414662 AGEYDXOEMQFYKC-DEOSSOPVSA-N 478.549 2.501 0 40 JFAB Cc1nonc1CN1CCN(C(=O)c2cc(Br)c(Br)s2)CC1 58179534 VCXXLVMORIJFQY-UHFFFAOYSA-N 450.156 2.923 0 40 JFAB CC(=O)Nc1cccc(NC(=O)Cn2nc3c(-c4nc(-c5ccccc5)no4)cccn3c2=O)c1 67219190 KVFZESVNSAQYCN-UHFFFAOYSA-N 469.461 2.810 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3ccc4c(c3)OCCO4)CC2)cc1C 89643256 AYFQPKYOXNBMSJ-UHFFFAOYSA-N 462.593 2.700 0 40 JFAB CSCC[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1)C(=O)O 100772912 ZJQLADLUZMVDDA-MHORFTMASA-N 485.647 2.631 0 40 JFAB Cc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@H]([C@H]5C(=O)N([C@@H](C)C(=O)O)C(=O)[C@H]45)[C@H]23)cc1 100902113 PNJWLTBJBFDYNO-DRVQSXPXSA-N 470.572 2.691 0 40 JFAB COC(=O)[C@@H]1CN(C(=O)CCc2ccc(S(=O)(=O)NCC(C)C)cc2)c2ccccc2O1 222845734 PPJNZWJNWLWLKR-NRFANRHFSA-N 460.552 2.521 0 40 JFAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O 222858739 YDXGWTDMGQTBRE-LJQANCHMSA-N 477.602 2.921 0 40 JFAB C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccccc1C(=O)NCc1cccnc1 223028915 RTSTUBJHLLREOP-KRWDZBQOSA-N 482.562 2.813 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 223233284 DDFYFQBTXNZGPT-OAQYLSRUSA-N 463.575 2.780 0 40 JFAB C[C@H]1CCCN(CCCNS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)C1 223781404 XGQXMNUPZZGALN-ZDUSSCGKSA-N 458.009 2.844 0 40 JFAB COc1ccc(-c2noc(CN(C)C(=O)[C@H](C)N(c3ccc(F)c(F)c3)S(C)(=O)=O)n2)cc1 223912590 BDQMLERJFNDXPE-ZDUSSCGKSA-N 480.493 2.837 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 223982215 KGVBWBSPAPEXDA-QGZVFWFLSA-N 496.029 2.976 0 40 JFAB CCCCN1C(=O)[C@H]2[C@H](C1=O)[C@]1(N[C@H]2[C@H](O)c2ccc(Cl)cc2)C(=O)Nc2ccccc21 248213031 FCCFRZPQNNQUST-ZMRSVYEUSA-N 453.926 2.594 0 40 JFAB COc1cccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1 260785117 LIWIBMBRAFUWCF-LJQANCHMSA-N 487.622 2.937 0 40 JFAB CCc1cc(Br)ccc1NC(=O)COC(=O)[C@@H](C)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408664737 QWGSBVXLHKUFSN-XXJNHTBESA-N 477.355 2.913 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)ccc3OC)c(=O)n2[C@H]1c1cccs1 635025 LCJXPDABNGJTRC-SQWSFHKJSA-N 470.572 2.877 0 40 JFAB Cc1nc2sc3c(c2c(=O)n1NC(=O)c1c(I)cnn1C)CC[C@@H](C)C3 2776725 KBSIRYDRHDYABZ-MRVPVSSYSA-N 483.335 2.613 0 40 JFAB COc1ccccc1N(C(=O)CNS(=O)(=O)c1ccccc1)[C@H](C(=O)NCc1ccco1)C(C)C 4354819 KGXFBVRBCDGFHV-DEOSSOPVSA-N 499.589 2.941 0 40 JFAB CCCCNCC(=O)Nc1cc(NC(=O)CNCCCC)c(C)c(NC(=O)CNCCCC)c1 4792399 BLZSZFQLQGOUTF-UHFFFAOYSA-N 476.666 2.980 0 40 JFAB C[C@@H](Sc1nnc(CN2CCCC2)n1-c1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 8725873 PHYZPFKIFRNDCE-MRXNPFEDSA-N 486.623 2.630 0 40 JFAB O=C(Cn1cnc2c(nnn2-c2ccc(OC(F)(F)F)cc2)c1=O)N1CCCc2ccccc21 8903322 ISPJKYZNCNKMEG-UHFFFAOYSA-N 470.411 2.855 0 40 JFAB COc1ccc2[nH]c3c(c2c1)CCN1C(=O)CN(CCc2ccc(OC)c(OC)c2)C(=O)[C@]31C 8917842 VDMJIXBEVKITGU-SANMLTNESA-N 463.534 2.879 0 40 JFAB biogenic COc1ccccc1N1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)Nc2cc(OC)c(OC)c(OC)c2)[C@@H]3C1=O 9183641 XBRPBPYANVCKKZ-OALHLCOBSA-N 466.490 2.646 0 40 JFAB CCCn1c(=O)c2sccc2n2c(CCCC(=O)NCc3ccc4c(c3)OCO4)nnc12 9431450 ZBLVYOWLYNPVRA-UHFFFAOYSA-N 453.524 2.884 0 40 JFAB CN1C(=O)N(C)[C@@]2(c3ccccc3)Nn3c(s/c(=C/c4ccccc4)c3=O)=N[C@]12c1ccccc1 9462078 GYXFTTSHYSNUQB-NUPSENPOSA-N 481.581 2.619 0 40 JFAB O=C(Cn1cnc2sc3c(c2c1=O)CCCC3)Nc1cccc(S(=O)(=O)N2CCCC2)c1 9465194 GXIPQJLTCBKPSZ-UHFFFAOYSA-N 472.592 2.760 0 40 JFAB Cn1c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)nnc1-c1ccccc1 9632007 OWABODQFYRZXFH-UHFFFAOYSA-N 457.581 2.997 0 40 JFAB CCn1c(SCC(=O)N(C)Cc2ccc(OC)c(F)c2)nc2cc(S(N)(=O)=O)ccc21 9670042 BGWSFLGUMMUNFD-UHFFFAOYSA-N 466.560 2.602 0 40 JFAB CCOC(=O)c1cccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(OC)c3)C(=O)N2CCOC)c1 9934231 FDXAKQYLPLUGRK-HXUWFJFHSA-N 469.494 2.684 0 40 JFAB CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1nc2ncccn2n1 10075894 UAZODHWPPBKCOW-UHFFFAOYSA-N 490.611 2.817 0 40 JFAB O=c1[nH]cc(-c2ccncc2)cc1NS(=O)(=O)c1ccc(I)cc1 12374646 DQYVRURYUWUNRK-UHFFFAOYSA-N 453.261 2.842 0 40 JFAB O=C(CSc1nccn1-c1cccc(F)c1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 12507199 VPCDAJFOPKAOJU-NRFANRHFSA-N 482.537 2.614 0 40 JFAB CC[C@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)C1=O 12820034 XUHNKBJUYNNHTL-JOCHJYFZSA-N 492.985 2.695 0 40 JFAB Cc1cc(NC(=O)CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)ccc1Br 12871057 USRSEISCTHGYHE-UHFFFAOYSA-N 466.401 2.844 0 40 JFAB CN(C)S(=O)(=O)c1cc(C(=O)Nc2cccc(C(=O)NC3CC3)c2)ccc1Br 12936859 VVFLAISGVKMTHQ-UHFFFAOYSA-N 466.357 2.844 0 40 JFAB CC(=O)NCc1ccc(C(=O)COC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)o1 13074503 LBGBMCLUZBANJN-UHFFFAOYSA-N 462.458 2.871 0 40 JFAB CCOc1ccccc1[C@@H](C(=O)NC1CCCC1)N(CCOC)C(=O)CNC(=O)c1ccco1 13507151 WQSFGNADECSZGW-QHCPKHFHSA-N 471.554 2.683 0 40 JFAB COCCNC(=O)[C@@H](c1ccc(C)o1)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21 13508428 UMZSZRBIVJRPKW-RUZDIDTESA-N 475.549 2.908 0 40 JFAB COc1ccc(N([C@@H](C)C(=O)N2CCN(c3ccccc3)CC2)S(C)(=O)=O)cc1Cl 13681542 VXOAGQBZHUAYNV-INIZCTEOSA-N 451.976 2.852 0 40 JFAB O=C(NCc1cnn(-c2ccccc2)c1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 14813794 JNHJRDPGTUCSSY-UHFFFAOYSA-N 459.959 2.742 0 40 JFAB COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)O[C@H](C)C(=O)NC(=O)NC(C)(C)C 16826175 AFOKJDHVZXUUSE-CQSZACIVSA-N 481.505 2.661 0 40 JFAB CCCN1CCN([C@@H](c2cc3cc(OC)ccc3[nH]c2=O)c2nnnn2C2CCCC2)CC1 19503427 VSPJKXLDCVTCFD-QFIPXVFZSA-N 451.575 2.755 0 40 JFAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)c2ccccc2)cc1 19856391 UKYFLRADFYRLNR-UHFFFAOYSA-N 454.504 2.936 0 40 JFAB Cc1ccc(NC(=O)C[S@@](=O)CC(=O)N(CC(=O)NC2CCCC2)c2cccc(F)c2)cc1 20097715 JXQRPPMLRCJZDB-XIFFEERXSA-N 473.570 2.913 0 40 JFAB Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCN(C(=O)c5ccnn5C)CC4)c3n2)cc1 22715927 PSFXWDCFOSYNTF-UHFFFAOYSA-N 479.491 2.974 0 40 JFAB CCc1ccc(C(=O)N[C@H](c2ccc(OC)cc2)c2nccn2C)cc1S(=O)(=O)N1CCOCC1 23111101 DDAPDILAJIFCQL-HSZRJFAPSA-N 498.605 2.531 0 40 JFAB CCc1ccccc1NC(=O)CSc1ncc(S(=O)(=O)c2ccc(OC)cc2)c(=O)[nH]1 23119041 DVZWDSGNUDIBEX-UHFFFAOYSA-N 459.549 2.905 0 40 JFAB O=S1(=O)CC[C@@H](Cc2nnc(SC[C@@H]3CN(Cc4ccccc4Cl)CCO3)o2)C1 23818559 WXZYQMWULKCCDV-HOCLYGCPSA-N 458.005 2.693 0 40 JFAB O=C(C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)N1CCn2c1nc1ccccc12 29376025 XDFCFZJAFWGFEV-UHFFFAOYSA-N 450.564 2.973 0 40 JFAB CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)O[C@@H](C)C(=O)c1[nH]c(C)c(C(C)=O)c1C 32747271 RLWLSJFSYJAFKM-QFBILLFUSA-N 460.552 2.725 0 40 JFAB CSCC[C@H](C(=O)OCC(=O)NC(=O)N[C@@H]1CCC[C@H](C)[C@H]1C)N1C(=O)c2ccccc2C1=O 36396512 QGYSZKLYXCAGAN-OSGQAZFXSA-N 489.594 2.598 0 40 JFAB CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)N[C@@H]2CCCN(S(=O)(=O)c3c(F)cccc3F)C2)C1 40149870 WTSDMYZKDLPYIP-HZPDHXFCSA-N 487.569 2.881 0 40 JFAB CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5c(C)cc(C)cc54)[C@@H]3C2=O)cc1 61997618 NSFCZYVYLZWZDW-KKPNIWNPSA-N 459.502 2.660 0 40 JFAB biogenic CC(=O)c1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CCC[C@H](NC(=O)C(C)C)C3)cc2)cc1 62592068 IQNACRQVCRDAER-QFIPXVFZSA-N 485.606 2.745 0 40 JFAB COc1ccc(-c2noc(CN3CCN(C(=O)CNC(=O)c4cc5c(s4)CCCC5)CC3)n2)cc1 62620526 MLWHFLXZMVVVLG-UHFFFAOYSA-N 495.605 2.760 0 40 JFAB COc1cc(C(=O)N2[C@@H](C(=O)O)COC23CCN(Cc2ccccc2)CC3)cc(OC)c1OC 71980599 YUQBFGRTEOPBIF-LJQANCHMSA-N 470.522 2.630 0 40 JFAB COC(=O)c1nc(NC(=O)CCCn2nnc3ccccc3c2=O)sc1-c1ccccn1 95926475 JZWPQXFPMWBRKF-UHFFFAOYSA-N 450.480 2.516 0 40 JFAB O=C1[C@@H]2[C@@H](N=NN2Cc2nc(-c3cccc(Br)c3)no2)C(=O)N1c1ccccc1 101109407 VKYGBRBUGZDWPM-CVEARBPZSA-N 453.256 2.993 0 40 JFAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCC[C@H]2c2ccc(OC)cc2OC)C1=O 108964760 GWYSRCTZTZGSET-CPJSRVTESA-N 466.538 2.729 0 40 JFAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 222439802 NXIJVYSEMAZFFJ-HSZRJFAPSA-N 488.654 2.940 0 40 JFAB COC(=O)[C@@H]1CN(C(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2)c2ccccc2O1 222628486 IAFPOHCAWXDEIK-QFIPXVFZSA-N 488.562 2.644 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 223133906 VXLDVTJYCKPGIF-IBGZPJMESA-N 487.956 2.938 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(C)(=O)=O 223699936 IJPHLQKVZOLUNZ-HNNXBMFYSA-N 469.966 2.799 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 224163658 CUFYTNZEWMOTJM-QFIPXVFZSA-N 474.627 2.551 0 40 JFAB Cc1ccccc1CS(=O)(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224387388 YLWKNWKWWQXFJU-UHFFFAOYSA-N 452.598 2.668 0 40 JFAB CS(=O)(=O)N(CC(=O)NCc1ccc(CN2CCOCC2)cc1)c1cccc(C(F)(F)F)c1 224549001 ZFQNDNJCCCQWRQ-UHFFFAOYSA-N 485.528 2.620 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 225018788 HDANKQVHENDKDE-LJQANCHMSA-N 489.638 2.967 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 225034828 YAHTVYYXCQSDDZ-QGZVFWFLSA-N 496.029 2.913 0 40 JFAB O=C(NC[C@@H]1COc2ccccc2O1)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 225265193 OKPZBFZEBLCFON-NHCUHLMSSA-N 458.580 2.617 0 40 JFAB Cc1ccc(C(=O)Nc2nnc(SCC(C)C)s2)cc1S(=O)(=O)N1CCOCC1 225859987 DRWNZZCDIQTLNN-UHFFFAOYSA-N 456.615 2.868 0 40 JFAB COc1ccc(C(=O)N2CCC(C(=O)NCCc3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)cc1 226095291 HQHDOVBFQPACHB-UHFFFAOYSA-N 499.633 2.691 0 40 JFAB O=C(CCCC[C@@H]1[C@H]2NC(=O)N[C@H]2CS1(=O)=O)Nc1ccc(SCc2cccnc2)cc1 245237512 LMSFEPFYUSBPIF-ZVDOUQERSA-N 474.608 2.720 0 40 JFAB COc1ccc([C@H]2CN(C(=O)c3cc(C)nc(C4(C)CCN(C(C)=O)CC4)n3)CCN2C)cc1 257322150 WETRCNNEBLPCNP-HSZRJFAPSA-N 465.598 2.823 0 40 JFAB Cn1c(CN2CCOCC2)nnc1SCC(=O)N1c2ccccc2S[C@H]2C=CC=C[C@@H]21 408536914 TZCLNFAPXFSAPS-WMZOPIPTSA-N 455.609 2.742 0 40 JFAB Cc1ccc(C)c(NC(=O)COc2ccc(N3C[C@@H](C(=O)NC[C@H]4CCCO4)CC3=O)cc2)c1 408615832 SRXXDYYEZUNXPI-SIKLNZKXSA-N 465.550 2.969 0 40 JFAB CC(=O)N1CCCCCCCN(C(C)C)Cc2cc(C(=O)N3CCN(S(C)(=O)=O)CC3)ccc21 643575918 RAWPUAIUMFZVOR-UHFFFAOYSA-N 492.686 2.931 0 40 JFAB Cc1ccc(C)c(C(=O)N[C@H]2C(=O)N3C(C(=O)O)=C(CSc4nnc(C)s4)CS[C@H]23)c1 2803196 PDEMRCOYISWIBS-KBXCAEBGSA-N 476.605 2.608 0 40 JFAB COC(=O)c1ccccc1NC(=S)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 6136125 WXBVFDDTJKNESM-UHFFFAOYSA-N 469.519 2.625 0 40 JFAB CC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(CCOc1ccccc1C)c1ccc(C)cc12 8843725 FURTUTGTLTZQHD-HSZRJFAPSA-N 452.536 2.884 0 40 JFAB O=C(CN1C(=O)c2ccccc2C1=O)Nc1nnc([C@H]2CC(=O)N(c3ccc(Cl)cc3)C2)s1 9198461 SQUHOCXKSKUCLG-LBPRGKRZSA-N 481.921 2.947 0 40 JFAB O=C(NC[C@H]1COc2ccccc2O1)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1 9283071 MIWIYMLUONZKFP-QFIPXVFZSA-N 493.585 2.767 0 40 JFAB CC[C@@H](C)[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)NCc1ccco1 9306334 SQRLBNVICWLKHW-WWMYMODYSA-N 479.574 2.667 0 40 JFAB COc1cccc2c1OC1(CCN(S(C)(=O)=O)CC1)N1N=C(c3ccc4c(c3)OCO4)C[C@H]21 9307227 WJZXDAXJHKJXIO-GOSISDBHSA-N 471.535 2.719 0 40 JFAB O=C(N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1cccc(Cl)c1)C1CCCCC1 9419415 ANSZUVCWFMIKKH-IBGZPJMESA-N 470.835 2.585 0 40 JFAB Cc1ccsc1CN(C)C(=O)CSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2o1 9619325 ZMWXWBXGSIDFPM-UHFFFAOYSA-N 481.621 2.969 0 40 JFAB CCCCCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Br)cc2)CC1 9714474 BIEOVOGMXJDUAC-UHFFFAOYSA-N 489.418 2.546 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(NC(=O)c3cc(-c4ccc(C)cc4)n[nH]3)CC2)cc1 10503752 DNQXTVKTBQXASI-UHFFFAOYSA-N 454.552 2.977 0 40 JFAB COC(=O)C1CCN(C(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(OC)cc2)CC1 10542017 RLHTYHMGQVYYEY-UHFFFAOYSA-N 480.970 2.956 0 40 JFAB C[C@H](OC(=O)c1cccc(S(=O)(=O)NCc2ccco2)c1)C(=O)Nc1ccc2c(c1)OCO2 10602911 MOLOYAANYLYOHS-AWEZNQCLSA-N 472.475 2.671 0 40 JFAB C[C@@H](NC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)c1ccc(S(C)(=O)=O)cc1 10909213 BIVYUUDRHBJAEC-CYBMUJFWSA-N 496.515 2.640 0 40 JFAB CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)/C=C/c2ccc(C)cc2)CC1 12526502 MEMDGEBVNSRXGT-DHZHZOJOSA-N 498.649 2.810 0 40 JFAB CC(C)(C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cncn4)cc3)CC2)cc1 12696398 WTCXHIPPDCHGHA-UHFFFAOYSA-N 453.568 2.712 0 40 JFAB O=C(NC1CC1)[C@@H](c1ccccc1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 12748190 FVDQGECFVWIQFN-HXUWFJFHSA-N 478.412 2.775 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 12998516 VVUGXGLIXTVHHC-UHFFFAOYSA-N 495.598 2.650 0 40 JFAB CCCCN(C(=O)CN1CCC[C@H]1c1ccc2c(c1)OCCO2)c1c(N)n(CCCC)c(=O)[nH]c1=O 13031616 IMVROGTYQDARJF-IBGZPJMESA-N 499.612 2.660 0 40 JFAB COc1ccc(NS(=O)(=O)c2ccc3oc(S[C@H](C)C(=O)N4CCNC4=O)nc3c2)cc1 13128359 USJHNXHEIDOCIS-GFCCVEGCSA-N 476.536 2.670 0 40 JFAB COc1cc(NC(=O)CSC(=S)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc(OC)c1 13572229 WKGKZSWIOQQYTB-CABCVRRESA-N 459.593 2.941 0 40 JFAB CN(C)S(=O)(=O)n1cc(/C=C(\NC(=O)c2ccccc2)C(=O)NC(C)(C)C)c2ccccc21 13689321 AKUAFNFFGOTDIR-HKWRFOASSA-N 468.579 2.981 0 40 JFAB COC(=O)[C@]1(CCSC)N[C@@H](c2ccc(O)cc2)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 20150815 QGEGYURRMPKSKK-IZZGNVEXSA-N 482.558 2.710 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(CCNC(=O)C(=O)Nc2cccc(Br)c2)cc1 22228917 JEPMRTRGXQPIBP-UHFFFAOYSA-N 482.400 2.777 0 40 JFAB COc1ccc(-c2nn3c(SCC(=O)Nc4ccc(C(C)=O)cc4)nnc3nc2O)cc1 22720585 FCHVEKPXHXEMAY-UHFFFAOYSA-N 450.480 2.834 0 40 JFAB CCOc1cc2c(cc1CNC(=O)CN1C(=O)N[C@@](C)(c3ccc(F)c(F)c3)C1=O)O[C@H](C)C2 23866817 VMZCITWJLOWFKI-OZAJXLCCSA-N 473.476 2.770 0 40 JFAB COc1ccccc1N1CCN(C(=O)C2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)CC1 24609837 SLCOPCLDQKOSJW-UHFFFAOYSA-N 475.586 2.725 0 40 JFAB COc1cc(Br)c(CCNC(=O)CN2CCN(Cc3ccccc3)CC2)cc1OC 26247663 JGFSXQHSHZJTBZ-UHFFFAOYSA-N 476.415 2.943 0 40 JFAB CCOc1ccc(NC(=O)CN(C)[C@@H](C)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1OCC 26477096 PXHAZVCOEMUTBM-AWEZNQCLSA-N 455.515 2.551 0 40 JFAB O=C(CSc1nn2c(=O)c(Cc3ccccc3)nnc2s1)Nc1ccc2c(c1)OCO2 27546522 JBTBRRYKHIZVLA-UHFFFAOYSA-N 453.505 2.596 0 40 JFAB CCCn1c(N2CCN(C(=O)c3ccc(OC)cc3)CC2)nc2cc3c(cc2c1=O)OCCO3 28555976 TXIKNHWUWYTMJI-UHFFFAOYSA-N 464.522 2.549 0 40 JFAB C[C@@]12CCC(=O)N1c1ccccc1C(=O)N2CC(=O)Nc1cccc(-c2nnnn2C2CC2)c1 31474026 AEGUXNBMGSVWRN-DEOSSOPVSA-N 457.494 2.613 0 40 JFAB O=C(CN1CCN(C(=O)c2cc(-c3ccccc3)c(N3CCOCC3)s2)CC1)N1CCCC1 35326015 BQFXNVOLIIQXTH-UHFFFAOYSA-N 468.623 2.632 0 40 JFAB C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccc(O)cc3)CC2)cc1 36390527 ZVSWTCIHLWMMCP-GOSISDBHSA-N 471.579 2.554 0 40 JFAB COc1ccc(CNC(=O)Cn2c(-c3cccc(Cl)c3)nc(C)c(CCO)c2=O)cc1OC 67301756 ZEFLLMPVRKIYQW-UHFFFAOYSA-N 471.941 2.741 0 40 JFAB NC1=Nc2nc3cc4c(cc3n2[C@@H](c2cc3ccccc3nc2N2CCOCC2)N1)OCCCO4 96154230 ZAGWLDGUGFARFL-QHCPKHFHSA-N 471.521 2.679 0 40 JFAB COc1ccc(-c2noc(CN(C)S(=O)(=O)c3ccc4c(c3)CCCN4C(C)=O)n2)cc1OC 223620071 BEDGRHIYBXLJSN-UHFFFAOYSA-N 486.550 2.874 0 40 JFAB Cc1cccc(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 224653062 JJMWWPSMXCWNHS-SFHVURJKSA-N 463.575 2.842 0 40 JFAB COc1cccc(-c2noc(CNS(=O)(=O)c3ccc4c(c3)CCN4C(=O)C3CC3)n2)c1 224882731 VFPWYRJZCVZBDB-UHFFFAOYSA-N 454.508 2.523 0 40 JFAB CCn1c(=O)sc2cc(S(=O)(=O)Nc3ccccc3C(=O)NC[C@H]3CCCO3)ccc21 225694804 HLERGQKTEPYQGH-CQSZACIVSA-N 461.565 2.793 0 40 JFAB COC(=O)[C@@H]1NC(c2ccccc2)(c2ccccc2)[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]12 230528442 QLGNKQPVFSIVOY-XPWALMASSA-N 456.498 2.889 0 40 JFAB CC(=O)N[C@@]12CN(C)CC[C@@H]1[C@@H](c1ccccc1)N(CC(=O)Nc1ccc3c(c1)OCCCO3)C2 257256374 KLEDLTYDSLUXDO-GDKKVTFASA-N 478.593 2.670 0 40 JFAB Cc1cncc(CN2CCO[C@](COc3ccc(Cl)cc3)(CC(=O)N3CCOCC3)C2)c1 257300973 RWKZPFVEIXYYFO-XMMPIXPASA-N 459.974 2.942 0 40 JFAB Cc1cccc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 260866453 JJMWWPSMXCWNHS-GOSISDBHSA-N 463.575 2.842 0 40 JFAB CCOc1ccc(N([C@H](CC)C(=O)NCc2cccc(CN3CCOCC3)c2)S(C)(=O)=O)cc1 260902640 UKSJWYZLHMIHNI-XMMPIXPASA-N 489.638 2.779 0 40 JFAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 261007338 SWJDOKYEZPPIIE-ROUUACIJSA-N 463.575 2.924 0 40 JFAB COc1ccc(Cl)cc1N(CC(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1)S(C)(=O)=O 408627692 OUNBFMCMPGYSRZ-MRXNPFEDSA-N 495.985 2.662 0 40 JFAB CCS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCc1ccco1)c1ccc2c(c1)OCCO2 408703480 SHWNQPIDBIVDLS-UHFFFAOYSA-N 499.545 2.776 0 40 JFAB Cc1cccc(N2CCC(O)(CN3CC[C@H](O)[C@@](O)(COc4ccc(F)c(C)c4)C3)CC2)c1 585281829 BRCTXLUTUHYWFP-AHWVRZQESA-N 458.574 2.651 0 40 JFAB CN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)COc3ccccc3)CCO2)C1=O 643556509 KYJGSLZBTLNFQS-AREMUKBSSA-N 452.551 2.927 0 40 JFAB Cc1ccc2c(C)c(C(=O)NC[C@H]3OC[C@@H](n4cc(C)c(O)nc4=O)[C@@H]4OC(C)(C)O[C@@H]43)oc2c1 2037977862 QXAYJEHFSQUHTO-FRTACKCFSA-N 483.521 2.510 0 40 JFAB COC(=O)c1cc(NC(=O)[C@H]2CC(=O)N=C(Nc3ccc(OC)cc3)S2)cc(C(=O)OC)c1 2391046 USUUFRQYGWYXMT-QGZVFWFLSA-N 471.491 2.707 0 40 JFAB CCOC(=O)CCCNC(=O)CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2 2637420 BLOFMAPVPLHLGL-UHFFFAOYSA-N 483.594 2.812 0 40 JFAB O=c1c(NS(=O)(=O)c2ccc(Cl)cc2)ccc2n1C[C@H]1C[C@@H]2CN(C2CCOCC2)C1 3841438 NIKIBKPETRKEEB-JKSUJKDBSA-N 463.987 2.901 0 40 JFAB biogenic,in-vitro CCOC(=O)c1[nH]c(COC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)c(C(=O)OCC)c1C 4195313 HKMRCMJMNAXBRM-KRWDZBQOSA-N 456.495 2.768 0 40 JFAB CC1(C)O[C@]2(C[C@H]1[C@]1(C)C=CC(=O)O1)C[C@]1(O)[C@H](CC[C@]34C[C@@]31C(=O)O[C@@H]4c1ccoc1)O2 5493364 CJJZZJATCPPMMW-JYGYZAIQSA-N 456.491 2.951 0 40 JFAB COc1ccc2[nH]c(=O)c(CN(Cc3nnnn3Cc3ccccc3)C[C@@H]3CCCO3)cc2c1 8582563 GJMNUJOXQRUNPQ-QFIPXVFZSA-N 460.538 2.753 0 40 JFAB CCOC(=O)C1=C(CSc2nnc(-c3ccc(F)cc3)n2C[C@@H]2CCCO2)NC(=O)N[C@@H]1C 8748826 FEHYFGCUGZVMBW-CJNGLKHVSA-N 475.546 2.874 0 40 JFAB CC1CCN([C@H](c2cc3cc4c(cc3nc2O)OCO4)c2nnnn2C[C@H]2CCCO2)CC1 8751245 QLIAYYPNQCCFJM-IIBYNOLFSA-N 452.515 2.656 0 40 JFAB CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2[C@@H]2CCS(=O)(=O)C2)cc1OC 8917285 NNXRUERUXAYJEU-QVKFZJNVSA-N 469.515 2.933 0 40 JFAB Cc1cc(C(=O)CN2C(=O)NC3(CCCC3)C2=O)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O 9155958 LFHWCHYVURANIO-UHFFFAOYSA-N 475.549 2.939 0 40 JFAB CCOC(=O)c1c(NC(=O)CS[C@@H]2NC(=O)CC(=O)N2CC(C)C)sc(C)c1CC 9218840 FBFBAMCAEFGNII-HXUWFJFHSA-N 455.602 2.755 0 40 JFAB CCOC(=O)Cc1nc(NC(=O)Cc2c(C)c3cc4c(cc3oc2=O)OC(C)(C)CC4)n[nH]1 9435836 OGNOCPGUEXTRJZ-UHFFFAOYSA-N 454.483 2.610 0 40 JFAB O=S(=O)(Nc1ccc2c(c1)OC1(CCCC1)O2)c1ccc(S(=O)(=O)N2CCOCC2)cc1 9467556 YLMCRSOOCUWEEE-UHFFFAOYSA-N 480.564 2.550 0 40 JFAB CC1=C(C(=O)OCC(C)C)[C@@H](c2ccc(Br)cc2)c2c(n(C)c(=O)n(C)c2=O)N1 9489372 FGBLBCVMYPQOBL-MRXNPFEDSA-N 462.344 2.877 0 40 JFAB Nc1nc(CSc2nnc(N3CCOCC3)n2Cc2ccccc2)nc(Nc2ccccc2)n1 9725867 HHWLOIDLEYXAEN-UHFFFAOYSA-N 475.582 2.966 0 40 JFAB O=C(NOCc1ccccc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1 10318584 XFMLBWQCNMZLLU-UHFFFAOYSA-N 459.568 2.559 0 40 JFAB O=C(CCCC[C@@H]1[C@H]2NC(=O)N[C@@H]2CS1(=O)=O)Nc1ccc(SCc2cccnc2)cc1 12606902 LMSFEPFYUSBPIF-SBHAEUEKSA-N 474.608 2.720 0 40 JFAB CC(C)[C@H](NCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccc2c(c1)OCCCO2 12995962 MWCMFQMKBHQOBY-VWLOTQADSA-N 487.622 2.668 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(Cn3nc(-c4ccccc4)n(C)c3=S)CC2)cc1 13071856 PZKZUSKWYRPMBQ-UHFFFAOYSA-N 459.597 2.591 0 40 JFAB O=S(=O)(NC1(c2ccc3c(c2)OCCO3)CCCC1)c1ccc(S(=O)(=O)N2CCCC2)cc1 13112317 AFVQWWMGLYLNIY-UHFFFAOYSA-N 492.619 2.990 0 40 JFAB CCOc1ccc(CN(C(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]2CCS(=O)(=O)C2)cc1 13759005 FFZRTKVETWZQTR-GOSISDBHSA-N 463.552 2.941 0 40 JFAB CNC(=O)c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccc4cc(OC)ccc4c3)C2=O)cc1 14181390 GYWABUJNBNGMPB-RUZDIDTESA-N 460.490 2.614 0 40 JFAB Cc1c(C(=O)O[C@H](C)C(=O)Nc2ccc(C(N)=O)cc2)sc2nc3n(c(=O)c12)CCCCC3 14234906 BRZIQMPLROIALS-CYBMUJFWSA-N 468.535 2.776 0 40 JFAB CCS(=O)(=O)N(CC(=O)Nc1cc(OC)c(Cl)cc1OC)c1ccc2c(c1)OCCO2 14401322 GGWSIBNODYUQTR-UHFFFAOYSA-N 470.931 2.923 0 40 JFAB CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1cccc(S(=O)(=O)N(C)C)c1 14571065 LKTOURZYCSJNGJ-UHFFFAOYSA-N 462.959 2.879 0 40 JFAB COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(c2cccc(Cl)c2)CC1 15378692 XUTIRZQSHNXYJE-QFIPXVFZSA-N 454.958 2.844 0 40 JFAB Cc1sc2nc(SCC(=O)N3CCN(C(=O)c4ccccc4)CC3)n(C)c(=O)c2c1C 20343333 JUCOEQWLUJVYMN-UHFFFAOYSA-N 456.593 2.689 0 40 JFAB COc1cc(C(=O)N2CCN(Cc3cccc(Cl)c3)CC2)cc(Cl)c1OCC(N)=O 21381856 HTPRNDDYOGGVTH-UHFFFAOYSA-N 452.338 2.824 0 40 JFAB CCc1ccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)cc3)n2)cc1 21783416 ABJXIHPQLMUMRI-ROUUACIJSA-N 496.589 2.845 0 40 JFAB COc1cc(N2C[C@@H](C(=O)Nc3ccnn3Cc3ccc(C)o3)CC2=O)cc(OC)c1OC 23189141 LENVBXVRTYWYGS-HNNXBMFYSA-N 454.483 2.850 0 40 JFAB COc1cccc([C@H](CNC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)N(C)C)c1 23398012 AIKWWJCMCMOAGL-SFHVURJKSA-N 491.518 2.787 0 40 JFAB COc1cc(C(=O)Nc2ccc(NC(=O)CN3CCOCC3)cc2)cc(Br)c1O 25082776 FSBWILKNPWJDMI-UHFFFAOYSA-N 464.316 2.686 0 40 JFAB CC(C)c1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3sc4c(c3C(N)=O)CCC4)C2=O)cc1 31749172 KMEDLCMDIVFGAU-QHCPKHFHSA-N 454.552 2.865 0 40 JFAB Cc1ccc(Sc2ccc(NC(=O)CN3C(=O)N[C@@H](CC(=O)N4CCOCC4)C3=O)cc2)cc1C 32810267 CKTQAFDWBYKACF-NRFANRHFSA-N 496.589 2.562 0 40 JFAB CCc1ccccc1N1C[C@@H](C(=O)NCc2ccccc2CS(=O)(=O)NC(C)C)CC1=O 32845687 USISEZGYHGZJGL-NRFANRHFSA-N 457.596 2.746 0 40 JFAB CCCn1c(=O)n(C)c(=O)c2c(SCC[S@](=O)c3ccccc3)nc(CC(C)C)nc21 32933445 CZSOLGAPXJCEKQ-WJOKGBTCSA-N 460.625 2.999 0 40 JFAB Nc1nc(Br)c([C@H]2CCNC(=O)c3[nH]c(Br)c(Br)c32)[nH]1 39166404 NEISLVFGGLIVRA-VKHMYHEASA-N 467.947 2.873 0 40 JFAB in-vitro CCCCn1c(N)c(N(CCC(C)C)C(=O)c2csc(-c3ncccn3)n2)c(=O)[nH]c1=O 40146526 QBIDVDZRRCINRL-UHFFFAOYSA-N 457.560 2.525 0 40 JFAB CCOC(=O)[C@H]1CCCN(c2nc3ncc4c(c3c(=O)[nH]2)C[C@@H](c2ccccc2O)CC4=O)C1 40372949 MZLFONIAUDBZBN-LSDHHAIUSA-N 462.506 2.716 0 40 JFAB COc1ccc(N([C@H]2CCS(=O)(=O)C2)S(=O)(=O)c2cccc(OC(F)(F)F)c2)cc1 58004312 BNGMKKYHUZGDBX-AWEZNQCLSA-N 465.471 2.976 0 40 JFAB C[C@@H](CN1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)OC(=O)c1ccc(Br)cc1 59453806 NCVACKLFLZOJSH-HNNXBMFYSA-N 492.395 2.761 0 40 JFAB COc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1C=C[C@@H]2[C@H]2[C@H]3C(=O)N(c4ccccc4OC)C(=O)[C@@H]3[C@H]12 100088137 RRIOTUWEOZDUOK-PQPFFSHVSA-N 484.508 2.677 0 40 JFAB O=C(N[C@@H](NC(=S)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl)c1ccco1 100749036 LTFFBQGQKWZKLL-PRXAMGSTSA-N 489.812 2.861 0 40 JFAB O=C(O)CCCCCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@@H](c2cccnc2)c2sc(=O)[nH]c2S[C@@H]31 100922311 VODJFQRTEAQHSN-PBIFMTAESA-N 499.614 2.950 0 40 JFAB COC(=O)c1ccc(CS(=O)(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)cc1 216371746 BPGNLQKBSZPJOH-UHFFFAOYSA-N 482.580 2.598 0 40 JFAB CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 222938401 WPSYXQMPYLSIQA-QFIPXVFZSA-N 499.633 2.986 0 40 JFAB CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 225434901 IDKBNQUUTBNTPY-QFIPXVFZSA-N 477.602 2.968 0 40 JFAB CC(=O)c1ccc(O[C@@H]2O[C@@H]3CO[C@H](c4cccc(Br)c4)O[C@@H]3[C@H](O)[C@H]2O)cc1 244950862 FPFBRQIPKFIBQG-COXXTLHVSA-N 465.296 2.591 0 40 JFAB CCn1c(=O)oc2cc(NC(=O)CN3C[C@H](c4ccc(F)cc4F)[C@H]4CNCC[C@H]43)ccc21 257213908 CJPYFYZUBMPPLT-QWFCFKBJSA-N 456.493 2.909 0 40 JFAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O 260902335 OSJYAOYEWFOPKK-ROUUACIJSA-N 489.594 2.513 0 40 JFAB CCOC(=O)N1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)CC1 408533990 RVVWUFKMMUULMZ-AWEZNQCLSA-N 478.398 2.695 0 40 JFAB COCCCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cccc(C)c3C)cc2)C1 408614580 DXPYNNXVJDCJCS-LJQANCHMSA-N 453.539 2.827 0 40 JFAB COc1ccc(Cl)cc1NC(=O)COC(=O)[C@@H](C(C)C)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408660243 NDXSVYKOGJDJPI-YDIRCUSSSA-N 460.914 2.662 0 40 JFAB COc1cc2cc(CN(C[C@@H]3CCCO3)C(=S)NC[C@H]3CCCO3)c(=O)[nH]c2cc1OC 895631 ZJRKYMMBMGNYHK-MSOLQXFVSA-N 461.584 2.580 0 40 JFAB CCOC(=O)[C@@](NC(C)=O)(Nc1ccc([C@](O)(C(=O)OCC)C(F)(F)F)cc1C)C(F)(F)F 4047836 MMPFIHNQKYQBSV-DLBZAZTESA-N 488.381 2.678 0 40 JFAB CC1CCN(S(=O)(=O)c2ccc(NC(=O)Cn3nnc(-c4ccccc4F)n3)cc2)CC1 4374547 JVDYQVDVPIQLTK-UHFFFAOYSA-N 458.519 2.539 0 40 JFAB Cc1c(C)n2c3c(=O)n(CCN4CCCCC4)c(=O)n(C)c3nc2n1-c1cccc(Cl)c1 8708387 JERPEAXTZNYQNG-UHFFFAOYSA-N 454.962 2.895 0 40 JFAB Cc1cccc(C(=O)NN2C[C@H](C(=O)OCC(=O)c3ccc(Br)cc3)CC2=O)c1 8927571 XNAQNUYEKFPSDS-MRXNPFEDSA-N 459.296 2.677 0 40 JFAB Nc1c(N(C(=O)/C=C/c2ccc3c(c2)OCO3)C2CCCC2)c(=O)[nH]c(=O)n1Cc1ccccc1 9253141 RMLMTSSSIMOXSR-ACCUITESSA-N 474.517 2.885 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)/C=C/c3ccc(OC(F)F)cc3)CC2)cc1 9384133 SQDYUPPUEIFJIE-IZZDOVSWSA-N 494.516 2.686 0 40 JFAB CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4cccs4)o3)cc2)CC1 9412994 RIXVPLTWKUTYCZ-UHFFFAOYSA-N 491.551 2.513 0 40 JFAB CCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)n1 9431691 DRTJQNBJJZKCKT-UHFFFAOYSA-N 487.003 2.741 0 40 JFAB C[C@H](C1CC1)N(CC(F)(F)F)C(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCOCC1 9471056 GJXRLCPVQAMKQP-CQSZACIVSA-N 463.522 2.577 0 40 JFAB C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)[C@@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)cc2)C1 9493366 TYVAMRYRGNHRDC-ZWKOTPCHSA-N 499.589 2.870 0 40 JFAB CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(OC)cc3)C2)cc1 9525880 UXQDFBVTOJZXLX-KRWDZBQOSA-N 454.479 2.797 0 40 JFAB Cc1ccc(-n2nnnc2SCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)c(C)c1 9583380 OSAKLDFFXGPJAJ-UHFFFAOYSA-N 481.003 2.914 0 40 JFAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(CCCc3ccccc3)CC1)n2Cc1ccccc1Cl 9714375 NALKEVAMZZUOKY-UHFFFAOYSA-N 493.011 2.880 0 40 JFAB CCN(C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1)[C@@H]1CCS(=O)(=O)C1 9715487 BBPGQHBZLLIYNX-GOSISDBHSA-N 489.594 2.712 0 40 JFAB CCCCn1c(N)c(N(C(=O)CSc2ccc3c(c2)OCCO3)C2CCCC2)c(=O)[nH]c1=O 10219993 BOGBNDYZUQPVSV-UHFFFAOYSA-N 474.583 2.758 0 40 JFAB COc1cccc(COc2cn(C)c(C(=O)N3CCN(c4ccccc4OC)CC3)cc2=O)c1 12069886 SCACDFYSBUTVNP-UHFFFAOYSA-N 463.534 2.944 0 40 JFAB CCN(C(=O)COC(=O)c1oc2ccc(Br)cc2c1C)[C@H]1CCS(=O)(=O)C1 12542591 PYQLRYVSPMINSB-ZDUSSCGKSA-N 458.330 2.696 0 40 JFAB O=C(CN(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccc(F)c(Cl)c1)NC[C@H]1CCCO1 12705993 JGAFDFGIQRUEFT-QGZVFWFLSA-N 490.898 2.600 0 40 JFAB COc1ccc([C@@H](CNC(=O)c2ccccc2SC[C@@]2(C)NC(=O)NC2=O)N2CCCC2)cc1 12752695 VZGIHTJUZPLNOU-CJFMBICVSA-N 482.606 2.952 0 40 JFAB C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)CSc2nnc(-c3cccs3)o2)C1=O 12794481 ZTILOOKRLNAGCL-FQEVSTJZSA-N 457.537 2.865 0 40 JFAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(C(=O)c3ccco3)CC2)Cc2ccccc2)cc1 13095724 GNNSJADCGFHLFW-UHFFFAOYSA-N 481.574 2.764 0 40 JFAB COCCN(CC(=O)Nc1cccc(C)c1C)C(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1 13108506 SAKGZMNAVCNZDW-UHFFFAOYSA-N 487.622 2.818 0 40 JFAB O=C(NCc1cc(Cl)c2c(c1)OCCCO2)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21 13117452 FOLLXTIYUMZWCW-KRWDZBQOSA-N 475.954 2.731 0 40 JFAB COCCN(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC1CCCCC1)c1cccnc1 13506545 HTECJLRUOVEJCG-NRFANRHFSA-N 458.584 2.538 0 40 JFAB CCSc1nnc(NC(=O)CSC(=S)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)s1 13573074 WZUSSDCKHORBRL-NWDGAFQWSA-N 467.667 2.888 0 40 JFAB NC(=O)C1CCN(c2oc(-c3cccs3)nc2S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 13691539 NGIZNILLJLHJBE-UHFFFAOYSA-N 475.548 2.709 0 40 JFAB CCOc1c(Br)cc(C(=O)N[C@@H](C)c2ccc(S(N)(=O)=O)cc2)cc1OC 14244445 SIYGKLLKHNHXMP-NSHDSACASA-N 457.346 2.995 0 40 JFAB CCCCn1c(N)c(N(CC(C)C)C(=O)C2=NN(c3cc(C)ccc3C)C(=O)CC2)c(=O)[nH]c1=O 14669871 BYCLHNXMWUBOOM-UHFFFAOYSA-N 482.585 2.708 0 40 JFAB Cc1ccc(S(=O)(=O)[C@@H](CNC(=O)C(=O)NCc2ccc3c(c2)OCO3)c2cccs2)cc1 17043210 SFRIBTURJOLARU-NRFANRHFSA-N 486.571 2.733 0 40 JFAB CS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)NCc3cccnc3)c2)cc1 17169062 KDVJNASJWALIFW-UHFFFAOYSA-N 479.967 2.869 0 40 JFAB CCOc1ccc(N2C(=O)C[C@H](NC3CCN(C(=O)c4ccc(OC)cc4)CC3)C2=O)cc1 19890106 JTZRDJUSYYTOPC-QFIPXVFZSA-N 451.523 2.620 0 40 JFAB COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CCN1CCN(Cc2ccc3c(c2)OCO3)CC1 20393101 NKCLGEDTMSNPLB-UHFFFAOYSA-N 494.548 2.838 0 40 JFAB CC(=O)N1CCC(N2C[C@@H]3C[C@H](C2)c2ccc(-c4ccccc4CN4CCOCC4)c(=O)n2C3)CC1 20503683 WLGRGOGJTIXJGZ-LADGPHEKSA-N 490.648 2.778 0 40 JFAB biogenic,in-vitro Cc1cccc(-c2nn3c(=O)cc(N4CCN(C(=O)COc5ccccc5)CC4)nc3s2)c1 21884522 HGIFJBXILRBBDI-UHFFFAOYSA-N 461.547 2.854 0 40 JFAB COCCn1c(C)cc(O)c([C@H](c2ccc(OC)cc2)N2CCN(c3ccccn3)CC2)c1=O 22697591 CSFDABVKRNWYJW-VWLOTQADSA-N 464.566 2.824 0 40 JFAB COc1ccc(NC(=O)[C@H](c2ccccc2)N2CCN(CC(=O)NC3CC3)CC2)cc1Cl 22788040 UFRSUYAJTSKXTC-QHCPKHFHSA-N 456.974 2.925 0 40 JFAB COc1ccc([C@@H](c2nnnn2C[C@H]2CCCO2)N2CCN(C3CCCC3)CC2)cc1OC 22929032 RAUQECWNAXZBJU-OFNKIYASSA-N 456.591 2.519 0 40 JFAB COc1ccc(S(=O)(=O)N(C)CCCC(=O)N2CCC[C@@H]2c2nnc3ccccn23)cc1 22981510 MKQHLYZKHRRXMF-LJQANCHMSA-N 457.556 2.502 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)Nc3cccc(C(=O)N(C)C)c3)c2c1 25326312 JRIDFSGUJSOLJC-UHFFFAOYSA-N 470.551 2.513 0 40 JFAB CS(=O)(=O)c1cccc(C(=O)Nc2ccc(NC(=O)Cn3ccccc3=O)cc2Cl)c1 25579766 WNCURBHDUFZILW-UHFFFAOYSA-N 459.911 2.796 0 40 JFAB COc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c(OC)c1 36405686 NCSBVFAEIXHNMV-UHFFFAOYSA-N 469.563 2.802 0 40 JFAB Cc1ccc(Sc2nccn3c(=O)n(CC(=O)NCc4ccc5c(c4)OCO5)nc23)c(C)c1 67255671 MMAQAHSYLUFTIN-UHFFFAOYSA-N 463.519 2.704 0 40 JFAB Cc1ccc(S(=O)(=O)Cn2nnnc2[C@@H](c2cccc(C(F)(F)F)c2)N2CCC(O)CC2)cc1 72189937 WNCFHXSSSJYRPP-HXUWFJFHSA-N 495.527 2.978 0 40 JFAB O=C(c1cccs1)N1CCN(C(=O)c2nnn3c2CO[C@H](c2ccc(Cl)cc2)C3)CC1 97125285 ADYARZKARZTILR-KRWDZBQOSA-N 457.943 2.863 0 40 JFAB CCOC(=O)c1ccc(N2C(=O)C[C@@H](N3CCC(Nc4ccc5c(c4)OCO5)CC3)C2=O)cc1 100209992 MFMSINOJTQGFLI-HXUWFJFHSA-N 465.506 2.800 0 40 JFAB COc1ccc(OC)c(N(CC(=O)Nc2nnc(-c3ccc(C)cc3)s2)S(C)(=O)=O)c1 223345418 GWBHOXSTEUXCIN-UHFFFAOYSA-N 462.553 2.935 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 224528453 FPUWXESDXLWYRT-QFIPXVFZSA-N 475.611 2.713 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 224549037 YMAQXZXGJDHZRD-NRFANRHFSA-N 496.029 2.913 0 40 JFAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 225485828 FQQBFFNZGGFSGV-NQIIRXRSSA-N 485.606 2.943 0 40 JFAB Cc1cc(S(N)(=O)=O)ccc1OCC(=O)N1CC[C@@](O)(CC(C)C)[C@@H](Oc2ccc(F)cc2)C1 257284720 PDYVOXTUEKCBKT-LADGPHEKSA-N 494.585 2.617 0 40 JFAB COc1ccc(NC(=O)CN2C(=O)N/C(=C\c3ccccc3I)C2=O)cc1 408549996 CLDXCHVVDXCGLK-YBEGLDIGSA-N 477.258 2.831 0 40 JFAB CCc1cc(Br)ccc1NC(=O)COC(=O)CN1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O 408652769 CWERAOVHXKDDMD-OYUDYFSCSA-N 463.328 2.524 0 40 JFAB Cc1ccc(CN(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 409004227 OSGRIUWTCDKIEG-UHFFFAOYSA-N 487.603 2.780 0 40 JFAB COc1ccc(CN2CCOC[C@@](O)(COc3cccc(C)c3)C2)cc1OCCn1ccnc1 585273953 GZANKDVLPYVSIQ-AREMUKBSSA-N 467.566 2.921 0 40 JFAB O=C(CN1C(=O)c2ccccc2S1(=O)=O)N[C@H](Nc1ccccc1F)C(Cl)(Cl)Cl 956021 NXWDHSITKLKCJZ-INIZCTEOSA-N 480.732 2.895 0 40 JFAB COc1c2c(cc3c1[C@H](c1c(O)n(Cc4ccc(F)cc4)c(S)nc1=O)N(C)CC3)OCO2 1320195 PBMSVKFKXYPMSE-GOSISDBHSA-N 471.510 2.740 0 40 JFAB biogenic COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC(C)(C)C)c2ccco2)cc1 6074663 XUQOTVQGLUFEED-QGZVFWFLSA-N 471.539 2.729 0 40 JFAB Cc1ccc(NC(=O)CN2CCN(C(=O)CN3CCC[C@H]3c3ccc4c(c3)OCCO4)CC2)cc1 8718882 CDLSCAIJHWTAOZ-QHCPKHFHSA-N 478.593 2.686 0 40 JFAB COc1ccccc1CNC(=O)[C@H]1[C@@H]2C=C[C@@]3(CN(CCc4c[nH]c5ccccc45)C(=O)[C@@H]13)O2 8764259 LWWGFURJWFMOSA-LUFNOOMBSA-N 457.530 2.817 0 40 JFAB COc1ccccc1N(CC(=O)N1CCN(C(=O)c2ccco2)CC1)S(=O)(=O)c1cccc(C)c1 8965973 JAFQMSDQNUUMRL-UHFFFAOYSA-N 497.573 2.777 0 40 JFAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1C(=O)N(C)C2(CCCCC2)C1=O 9111795 WXJDZDTVFIZNDY-UHFFFAOYSA-N 488.585 2.856 0 40 JFAB Cn1c(=O)c2sccc2n2c(CCCC(=O)N3CCN(c4ccc(Cl)cc4)CC3)nnc12 9118929 JMTPUQULYBWDMK-UHFFFAOYSA-N 470.986 2.968 0 40 JFAB CC(=O)Oc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3[C@H]3C=CC=NN32)cc1 9164659 GZBMHJWVHBUUCC-MXEMCNAFSA-N 463.877 2.862 0 40 JFAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)ccc1O 9273349 OLEHURAJGURWLQ-DEDYPNTBSA-N 469.519 2.912 0 40 JFAB Cc1ccc(-n2c(SCC(=O)NN3C(=O)NC4(CCCCC4)C3=O)nnc2N2CCCCC2)cc1 9339169 CPTVZGSAAPFCSM-UHFFFAOYSA-N 497.625 2.944 0 40 JFAB CCn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCC(=O)N[C@H]1CCCC[C@@H]1C 9426886 XRHOURCMRFPCAG-HOCLYGCPSA-N 459.572 2.744 0 40 JFAB C[C@@H]1Cc2cc(C(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)ccc2N1S(C)(=O)=O 9459996 KVESBFMLUDLAAD-OAHLLOKOSA-N 454.552 2.518 0 40 JFAB O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1 9467854 HFUPKFPGQJPZJO-UHFFFAOYSA-N 478.477 2.569 0 40 JFAB C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1cccc(S(=O)(=O)N(C)c3ccccc3)c1)C2=O 9477578 ZNOVHNJLDVCMHN-OSPHWJPCSA-N 484.578 2.951 0 40 JFAB CCN(CC)C1=NC(=O)[C@H](CC(=O)Nc2cccc(C(=O)NC[C@H](O)c3ccccc3)c2)S1 9536981 GCOWSSAMBBAIET-PMACEKPBSA-N 468.579 2.818 0 40 JFAB Nc1cc(N)nc(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)n1 9545237 LAGVLNMGWCVSOY-UHFFFAOYSA-N 471.008 2.590 0 40 JFAB COC(=O)c1sc(NC(=O)CSc2nnnn2-c2cc(C)ccc2OC)c(C(=O)OC)c1C 9704159 QZXJMAVYVCRAKG-UHFFFAOYSA-N 491.551 2.653 0 40 JFAB COC1CCN(c2nc3cc4c(cc3nc2NS(=O)(=O)c2ccccc2)OCCO4)CC1 9909592 DUGAQOFITDUGRT-UHFFFAOYSA-N 456.524 2.817 0 40 JFAB CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccc(S(=O)(=O)N2CCCCC2)s1 9986054 IGVRLSZJUNCVMG-QFIPXVFZSA-N 477.652 2.922 0 40 JFAB COC(=O)C1=C(C(=O)c2ccc(Br)cc2)[C@H](c2ccc(F)cc2)n2nnnc2N1 10231997 JFGKRFHIECIRAL-INIZCTEOSA-N 458.247 2.900 0 40 JFAB C[C@H]1Oc2ccc(-c3csc(NC(=O)CN4C(=O)c5ccccc5C4=O)n3)cc2N(C)C1=O 11972336 FEFFAXIKVWSJLN-GFCCVEGCSA-N 462.487 2.789 0 40 JFAB O=C(COc1ccc(Cl)cc1S(=O)(=O)N1CC[C@@H](c2ccccc2)C1)N1CCOCC1 12376179 YVDYZVIBAKNACH-GOSISDBHSA-N 464.971 2.756 0 40 JFAB COc1ccc(-c2nn(CN3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)c(=S)o2)cc1OC 13071742 DRAUDJOLNOAZJQ-NRFANRHFSA-N 498.561 2.831 0 40 JFAB COCCn1c(SCC(=O)Nc2sccc2C(N)=O)nc2sc3c(c2c1=O)CCCC3 13141042 DPJITRLUVXWSEJ-UHFFFAOYSA-N 478.621 2.874 0 40 JFAB Cc1ccc(C(=O)OC[C@@H]2O[C@@H]3[C@@H](Oc4c(C)c(=O)ncn43)[C@@H]2OC(=O)c2ccc(C)cc2)cc1 13424970 RNKNDVPLZYXRLZ-SEDAZVQISA-N 476.485 2.910 0 40 JFAB CC[C@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@@H]1CCCO1 13495557 BMSVTIBRIMWQGY-IRFCIJBXSA-N 496.568 2.555 0 40 JFAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2cccc(C(=O)OCc3cc(=O)n4ccsc4n3)c2)C1 14200132 XXJMNSVDAKKQPO-GJZGRUSLSA-N 461.565 2.780 0 40 JFAB CCOC(=O)c1nnn(Cc2ccccc2Cl)c1NC(=O)CN1CCN(c2ccccc2)CC1 19897444 IIAYXLSIAQDCMJ-UHFFFAOYSA-N 482.972 2.917 0 40 JFAB C[C@H]1CCCC[C@@H]1NC(=O)CSc1nnc(CN(c2ccc(F)cc2)S(C)(=O)=O)n1C 20416348 HJOUWTVSQFWFKJ-YOEHRIQHSA-N 469.608 2.707 0 40 JFAB COCCN(C(=O)c1ccc(C2SCCCS2)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 23299156 YDBVTVHREHCPOB-UHFFFAOYSA-N 478.640 2.937 0 40 JFAB Cc1cc(-c2csc(N3CCN(C)CC3)n2)c(C)n1NC(=O)c1nn(C)c(=O)c2ccccc12 24767127 PGIOBZAOBHSRGF-UHFFFAOYSA-N 477.594 2.611 0 40 JFAB CCOC(=O)C1=C(CSc2nnnn2Cc2ccccc2)NC(=O)N[C@H]1c1ccccc1 29799931 WWEIJHXJHKMJBX-IBGZPJMESA-N 450.524 2.685 0 40 JFAB CCOC(=O)N1CCN(C(=O)[C@H](C)NC(=O)c2ccc3nc(-n4cccc4)sc3c2)CC1 32089326 DYIYRDQGRRKVDY-HNNXBMFYSA-N 455.540 2.506 0 40 JFAB COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)[C@@H](C)N1CCN(C(=O)c2ccco2)CC1 35999899 BOXHLWCVGIJUKG-CYBMUJFWSA-N 458.902 2.986 0 40 JFAB O=C(NC1CC1)[C@@H](Cc1ccccc1)NC(=O)N1CCN(C(=O)c2c[nH]c3ccccc23)CC1 36575487 YCDLNSJSHSNXHA-HSZRJFAPSA-N 459.550 2.525 0 40 JFAB COc1ccc(NC(=O)[C@@H]2C[C@H](CCC(N)=O)N[C@]23C(=O)Nc2c(C)cc(Cl)cc23)cc1 64198346 DNDWTOVLINBWLH-WIRVKHDMSA-N 456.930 2.687 0 40 JFAB Cn1c(-c2ccccc2)c(C(=O)CN2CCN([C@@H]3CCS(=O)(=O)C3)CC2)c2ccccc21 95385651 LHOKTAZMTPBLHQ-HXUWFJFHSA-N 451.592 2.833 0 40 JFAB Cc1ccc([C@H]2Cn3nnc(C(=O)N4CCN(C(=O)c5ccc(N(C)C)cc5)CC4)c3CO2)cc1 97943642 JERUGZPAFWQRRL-HSZRJFAPSA-N 474.565 2.522 0 40 JFAB CC(C)OC(=O)CN1C(=O)[C@H]2[C@@H]3C[C@H]([C@H]2C1=O)[C@H]1Sc2[nH]c(=O)sc2[C@H](c2cccs2)[C@H]31 170612629 HBLVDLZQMWYJPL-NCSFVMJUSA-N 490.628 2.923 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O 222459532 BZGPXLJIMBBCEP-MRXNPFEDSA-N 496.427 2.687 0 40 JFAB COc1ccc(NC(=O)COc2ccc3c(c2)CCCC3)cc1S(=O)(=O)N1CCOCC1 223178413 LMETWFXKGYTWHN-UHFFFAOYSA-N 460.552 2.612 0 40 JFAB Cc1cccc(-c2noc(CNC(=O)[C@@H](C)N(c3ccc(F)c(F)c3)S(C)(=O)=O)n2)c1 224162568 JAFQUSWIULSDIH-CYBMUJFWSA-N 450.467 2.794 0 40 JFAB Cc1cccc(CN(C(=O)CN(c2cccc(F)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1 260771694 XAPJFYJIAFHDMJ-GOSISDBHSA-N 463.575 2.842 0 40 JFAB CCc1ccc(NC(=O)CSc2nnc(CNC(=O)Cc3ccc(OC)cc3)n2C)cc1 409162609 GJBOIDBFQSGRNS-UHFFFAOYSA-N 453.568 2.976 0 40 JFAB CCOC(=O)c1c(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)sc2c1CCC2 3167316 XVKABVKSTVENLK-UHFFFAOYSA-N 482.555 2.826 0 40 JFAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)NC(c1ccccc1)c1ccccc1 3219576 SMXYAIOKVPSBEP-UHFFFAOYSA-N 494.569 2.770 0 40 JFAB CSCC[C@@H](C(=O)OCC(=O)N1CCc2ccccc2C1)N1C(=O)c2ccccc2C1=O 3273691 HWMKDNSIFCWJRN-FQEVSTJZSA-N 452.532 2.532 0 40 JFAB O=C(COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)NCc1ccc2c(c1)OCO2 3362269 IEOLVDAVRSATCH-UHFFFAOYSA-N 457.442 2.588 0 40 JFAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N(C)Cc3cccs3)n2N)c1 3449870 UTCOROAUNYLQOK-UHFFFAOYSA-N 494.668 2.502 0 40 JFAB Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NC[C@@H]2CCCO2)Cc2ccc(F)cc2)c1 4093580 VRDDLKSPKDLLES-FQEVSTJZSA-N 456.518 2.572 0 40 JFAB CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC(C)(C)C)c2ccncc2)cc1 6089845 YWTVRSCRIMPBMX-LJQANCHMSA-N 496.593 2.921 0 40 JFAB CCOC(=O)N1CCC(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)CC1 9217181 IWFUTEZDVGXNCC-UHFFFAOYSA-N 477.627 2.703 0 40 JFAB CC(C)Cn1c(S[C@@H](C)C(=O)Nc2sc3c(c2C(N)=O)CCC3)nnc1N1CCOCC1 9217676 VDBIJAROVMYXNF-ZDUSSCGKSA-N 478.644 2.539 0 40 JFAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCc1cccnc1)c1ccccc1F 9288382 NEGPWVGLBLSZBX-UHFFFAOYSA-N 456.499 2.555 0 40 JFAB O=C(CSc1nncn1-c1cccc(Cl)c1)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 9339188 SJCATJHKSMCYFY-QGZVFWFLSA-N 455.005 2.971 0 40 JFAB CCOc1ccccc1-n1nnnc1SCC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1Cl 9390464 QSEXHTQSYDCYHK-UHFFFAOYSA-N 497.002 2.696 0 40 JFAB CCCCc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n([C@H](C)C(=O)OC)c(=O)n2C)cc1 9712968 RACGJJDZQKRWLA-JKSUJKDBSA-N 453.543 2.761 0 40 JFAB COc1ccc(C(=O)NCc2ccccc2CN2CCCCC2)cc1S(=O)(=O)N1CCOCC1 9909887 HNZFWPWCUVIMJL-UHFFFAOYSA-N 487.622 2.632 0 40 JFAB CCc1ccc(NC(SCC(=O)NCc2ccco2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9974178 WVEUBIHWXFJJIU-UHFFFAOYSA-N 456.524 2.566 0 40 JFAB COc1ccc(S(=O)(=O)CC(=O)N(CCN(C)C)c2nc3c(F)cccc3s2)cc1 10219252 DGJJNMZIQGUQPJ-UHFFFAOYSA-N 451.545 2.813 0 40 JFAB COC(=O)c1ccccc1NS(=O)(=O)c1c(C)cc(N2CCCCS2(=O)=O)cc1C 11906623 HKJSLCRNAGXEIB-UHFFFAOYSA-N 452.554 2.821 0 40 JFAB COc1ccc(NC(SCC(=O)N2[C@@H](C)CCC[C@H]2C)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 12393947 XTADELWNYIYATN-GASCZTMLSA-N 474.583 2.892 0 40 JFAB CCCCN(C(=O)Cn1c(C(F)(F)F)nc2ccccc21)c1c(N)n(CCC)c(=O)[nH]c1=O 12525350 JCMMWCCUXIGPHY-UHFFFAOYSA-N 466.464 2.731 0 40 JFAB CCn1c(CCC(=O)O[C@@H](C)C(=O)N2[C@@H](C)CCC[C@@H]2C)nc2cc(S(=O)(=O)N(C)C)ccc21 12547312 QPKUNUUQUWGHEC-BZSNNMDCSA-N 492.642 2.960 0 40 JFAB CCn1c(CCC(=O)O[C@H](C)C(=O)N2[C@@H](C)CCC[C@@H]2C)nc2cc(S(=O)(=O)N(C)C)ccc21 12547313 QPKUNUUQUWGHEC-OKZBNKHCSA-N 492.642 2.960 0 40 JFAB O=C(CNc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccccc1)NC1CCCC1 12554928 RZGRYTCKVSTAAV-UHFFFAOYSA-N 459.568 2.971 0 40 JFAB O=C(c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)N1CCc2ccccc2C1 12586668 WEZHTDSWRMPUGV-UHFFFAOYSA-N 455.580 2.506 0 40 JFAB CC(C)(C)NC(=O)[C@@H](c1ccco1)N(C(=O)C(=O)NCc1ccc2c(c1)OCO2)c1cccnc1 12641636 BEWZWRMSVOOGJD-OAQYLSRUSA-N 478.505 2.709 0 40 JFAB CCOC(=O)C1=C(C)N([C@@H]2CCS(=O)(=O)C2)C(=O)N[C@@H]1c1ccc(Br)cc1 12818097 ZKKAALGBIZHNEV-GDBMZVCRSA-N 457.346 2.540 0 40 JFAB Cc1ccc(OCCOC(=O)[C@H](CCS(C)(=O)=O)NC(=O)c2ccccc2Br)cc1 12907572 RZXXAEWXIRMGGH-IBGZPJMESA-N 498.395 2.913 0 40 JFAB O=C(c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)N1CCN(c2ccccn2)CC1 13013969 NKCQWQAKTJTENT-UHFFFAOYSA-N 462.575 2.791 0 40 JFAB O=C(CN1CCc2sccc2[C@@H]1C1CC1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 13120922 UWXKBEDBQOKSRF-QFIPXVFZSA-N 461.609 2.717 0 40 JFAB O=c1cccc2n1C[C@@H]1C[C@H]2CN(c2nc(Nc3ccc(Cl)cc3)nc(N3CCOCC3)n2)C1 15320567 XFOFGEBWWSZCKF-SJORKVTESA-N 479.972 2.891 0 40 JFAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N2CCN(c3ccccc3F)CC2)cc1C 16678348 NQCXEOKIIKRKIA-UHFFFAOYSA-N 463.575 2.892 0 40 JFAB COc1ccc(-c2nc3n(n2)[C@@H](c2cccc(OC)c2OC)C(C(N)=O)=C(C)N3)cc1OC 17243509 YVRRPTKXNFYZOO-IBGZPJMESA-N 451.483 2.754 0 40 JFAB CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCN(CC)CC3)cc2c1 19941442 MSOAOHLVJQFVGB-DEOSSOPVSA-N 475.572 2.991 0 40 JFAB CCOC(=O)c1[nH]c2cc3c(cc2c1NC(=O)CN1CCN(Cc2ccccc2)CC1)OCO3 20188678 WUZOATOTTYDQPU-UHFFFAOYSA-N 464.522 2.830 0 40 JFAB Cc1ccc(C)c(N(CC(=O)Nc2ccccc2C(=O)NCc2cccnc2)S(=O)(=O)N(C)C)c1 20244917 GYSXFCLYHCRYFL-UHFFFAOYSA-N 495.605 2.880 0 40 JFAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)NCCCN3CCN(C)CC3)c2)cc1 20453137 BIEFJMQZTRSGLF-UHFFFAOYSA-N 465.019 2.817 0 40 JFAB COC(=O)c1ccc(CS(=O)(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)cc1 20454480 BDBHMWQJEQTCCB-UHFFFAOYSA-N 482.580 2.598 0 40 JFAB Clc1ccc([C@@H]2N=C3NCN(CCN4CCOCC4)CN3c3nc4ccccc4n32)cc1 20556163 YPPQEXGHFSMEAL-OAQYLSRUSA-N 451.962 2.565 0 40 JFAB O=C(NCc1ccccc1CN1CCOCC1)c1ccc(S(=O)(=O)NCc2ccco2)cc1 22087589 HCPSKTXFQPNLFQ-UHFFFAOYSA-N 469.563 2.520 0 40 JFAB CS(=O)(=O)N(Cc1ccccc1)c1ccc(OCC(=O)Nc2ccc(C(N)=O)cc2)cc1 22231217 DMONEAKQCTZTAQ-UHFFFAOYSA-N 453.520 2.769 0 40 JFAB CC(C)C[C@@H](CNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1)N1CCOCC1 22611773 ZLGPONHUFMOOIU-DEOSSOPVSA-N 491.698 2.829 0 40 JFAB C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)N1CCN(c3ccc(C(F)(F)F)cn3)CC1)C2=O 23717595 LNFKOULZIPIMLS-NYHFZMIOSA-N 481.519 2.886 0 40 JFAB O=C(CSc1nnc(NC[C@H]2CCCO2)s1)N1CCN(C(=O)Nc2ccccc2)CC1 24506956 JPEQFBQDNJUVBS-MRXNPFEDSA-N 462.601 2.597 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)C3CCN(C(=O)c4ccco4)CC3)cc2)C[C@H](C)O1 26768553 REXOLXULKCYWFX-IRXDYDNUSA-N 475.567 2.568 0 40 JFAB O=S(=O)(N1CCCCCC1)N1CCN(c2nc(-c3cccnc3)nc3ccccc23)CC1 32871568 OOSSCJFXGLPJPY-UHFFFAOYSA-N 452.584 2.935 0 40 JFAB O=C(NCCCCn1ccnc1)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 40157613 XTFOWSFPEIJHFR-UHFFFAOYSA-N 458.506 2.899 0 40 JFAB O=C(CSc1nc2[nH]ncc2c(=O)n1-c1ccc(F)c(F)c1)Nc1ccc2c(c1)OCO2 51316785 KBONPSNRMWZDJE-UHFFFAOYSA-N 457.418 2.847 0 40 JFAB COC(=O)C1=C(CN2CCN(c3ccc(C(C)=O)cc3)CC2)NC(=O)N[C@H]1c1cccs1 57416007 IAYFUKMJMLFZFA-NRFANRHFSA-N 454.552 2.554 0 40 JFAB CCOC(=O)C1CCN([C@H](c2cc3cccc(C)c3[nH]c2=O)c2nnnn2C(C)(C)C)CC1 57530849 MIAPGGGYASFRAP-HXUWFJFHSA-N 452.559 2.943 0 40 JFAB COc1cc(NC(=O)Cn2nnc(C(=O)Nc3cc(OC)ccc3OC)c2C)cc(OC)c1 71327279 QCQCOIUNJOIXAQ-UHFFFAOYSA-N 455.471 2.512 0 40 JFAB O=C(NCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)N1CCN(C[C@H]2CCCO2)CC1 89779535 CKYWRGRMOANOGL-JOCHJYFZSA-N 483.579 2.724 0 40 JFAB C[C@H]1C[C@@H](C)CN(C(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)c2)C1 104745191 FRDSKFHYAAAMBD-YYIAUSFCSA-N 487.018 2.799 0 40 JFAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)NCCSc1ncn[nH]1 222701018 JEAMBOATFDXMNG-UHFFFAOYSA-N 467.960 2.546 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 223129883 FOJXIPPBUQFZQQ-IBGZPJMESA-N 469.966 2.799 0 40 JFAB COc1ccc(N(CCCC(=O)N(C)Cc2nc(-c3ccccc3)no2)S(C)(=O)=O)cc1 223357735 DIRCJDBMJBCUDI-UHFFFAOYSA-N 458.540 2.950 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 223652811 FTSMHBKUFNXCQF-KRWDZBQOSA-N 466.003 2.968 0 40 JFAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 223813848 XGVZZJNPMWKABP-HXUWFJFHSA-N 489.569 2.694 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1C)S(C)(=O)=O 223856861 ZQYWOUNTNDIDND-GOSISDBHSA-N 463.575 2.844 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)N[C@@H](C)COc1ccc(C)c(C)c1 224414272 MZPRGQXUABIMFR-FQEVSTJZSA-N 490.622 2.849 0 40 JFAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C 225002314 IGNGMRRLDSAMIY-RTBURBONSA-N 492.617 2.771 0 40 JFAB CSc1ccc(S(=O)(=O)Nc2ccc3c(c2)sc(=O)n3C)cc1C(=O)N1CCOCC1 225050156 YHQVYTUGKMCEJC-UHFFFAOYSA-N 479.605 2.595 0 40 JFAB Cc1ccccc1CN(C(=O)CN(c1ccccc1F)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C 260720273 GNEZJEFDZMVNSU-GOSISDBHSA-N 463.575 2.842 0 40 JFAB CS(=O)(=O)N1CCc2cc(C(=O)N3C[C@H](C(=O)NCc4ccccc4)Oc4ccccc43)ccc21 260828289 NNSKXKINUNJRIW-XMMPIXPASA-N 491.569 2.733 0 40 JFAB Cc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NC[C@H](C)O)CC3=O)cc2)cc1Cl 408616397 YNUUCXVKHGEFNA-JKSUJKDBSA-N 459.930 2.516 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 408631060 ZMQRBSQZQLCOJF-UHFFFAOYSA-N 450.513 2.512 0 40 JFAB O=C(COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)Nc1ccc2c(c1)OCCO2 409147932 WTPAEVYVEZAQLX-UHFFFAOYSA-N 468.531 2.996 0 40 JFAB COc1ccc(-c2noc(CCCN3C(=O)[C@@H](C(N)=O)[C@H]4C[C@@]3(C)Oc3ccccc34)n2)cc1 524734033 PJTRMXKTZAZWCF-NXQMDHLFSA-N 462.506 2.904 0 40 JFAB Cc1cc(C)n(CCC(=O)N2CCCN(C(=O)CC(C)C)c3ccccc3CNCC2)c(=O)n1 643557649 SGFZJXWXDLCNAE-UHFFFAOYSA-N 467.614 2.651 0 40 JFAB O=C(O)CCNC(=O)c1ccc2c(c1)Cc1cccc(c1)CN(C1CCOCC1)CCOCCO2 643580661 ZLCAUKVHPXZRBT-UHFFFAOYSA-N 482.577 2.872 0 40 JFAB CC(=O)N1CC[C@H]2CCCCN(Cc3cnn(C)c3C)CCOc3ccccc3C(=O)N[C@H]2C1 2037978160 DYIJHKDLIXPUTG-QPPBQGQZSA-N 467.614 2.760 0 40 JFAB Cn1c(=O)c2c(nc(SCC(=O)c3ccc(F)cc3)n2Cc2ccc(F)cc2)n(C)c1=O 798892 BQLDTTRDQXYSJU-UHFFFAOYSA-N 456.474 2.735 0 40 JFAB C[C@H](NC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccccc1 8692275 RLEKFLOBAQXHHR-KRWDZBQOSA-N 463.987 2.831 0 40 JFAB Cn1c(=O)c2c(SCC(=O)Nc3ccccc3F)nc(-c3ccccc3F)nc2n(C)c1=O 8902086 FYPQJYNLIRLFPZ-UHFFFAOYSA-N 469.473 2.703 0 40 JFAB CC[C@H]1CCCCN1C(=O)CSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2n1CC 8966154 QXLXODOTBKYNSM-KRWDZBQOSA-N 480.656 2.960 0 40 JFAB O=C(O)CCc1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)NCc3ccco3)c2)cc1 9126055 CQYDROZRCLLAAK-UHFFFAOYSA-N 464.521 2.576 0 40 JFAB COc1ccccc1C(=O)N/C(=C\c1ccc2c(c1)OCO2)C(=O)N[C@@H](CCSC)C(=O)O 9183474 KGRUHCGTGQQPCM-FDIDWWNZSA-N 472.519 2.517 0 40 JFAB CSc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(N(C)S(C)(=O)=O)c3)CC2)cc1 9194754 KNPOGVOASUTRHW-UHFFFAOYSA-N 497.664 2.844 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)NC3CC3)CC2=O)cc1 9223088 CKPGFIVYYNMDIY-QGZVFWFLSA-N 498.605 2.601 0 40 JFAB CCOCCn1c(=O)c2c(nc3n(-c4cc(OC)ccc4OC)c(-c4ccccc4)cn23)n(C)c1=O 9713451 XOPXZTSOROVTET-UHFFFAOYSA-N 489.532 2.859 0 40 JFAB CC(=O)c1ccc(O[C@H]2O[C@H]3CO[C@H](c4cccc(Br)c4)O[C@@H]3[C@@H](O)[C@@H]2O)cc1 9724736 FPFBRQIPKFIBQG-PXQJOHHUSA-N 465.296 2.591 0 40 JFAB Cc1ccc(NC(=S)N2CCNC(=O)[C@@H]2CC(=O)N2CCN(c3ccccc3)CC2)cc1C 10339347 RLGHCWPRYJOSPG-QFIPXVFZSA-N 465.623 2.540 0 40 JFAB CCCCn1c(=O)n(Cc2cc(=O)oc3cc(C)c(C)cc23)c(=O)c2c1nc(CO)n2CCC 10487786 NWQVOHZXGCUEST-UHFFFAOYSA-N 466.538 2.834 0 40 JFAB CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3CC(=O)Nc4cc(F)ccc43)CC2)cc1 11238622 LNNCCMACWGHXEY-FQEVSTJZSA-N 459.543 2.908 0 40 JFAB Cc1cc(NC(=O)CN2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)ccc1N1CCCC1 12563493 HAPUIGSGAFUFNB-UHFFFAOYSA-N 478.565 2.818 0 40 JFAB C[C@H]1CN(C(=O)COC(=O)C[C@H]2c3ccccc3CCN2S(=O)(=O)c2ccccc2)C[C@@H](C)O1 12578478 KDZJNFKNPKHSNK-YYDVJCTNSA-N 486.590 2.544 0 40 JFAB O=C(c1ccccc1Cl)N1CCN(CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)CC1 12936440 YVBCDTGECNKWCB-DEOSSOPVSA-N 452.942 2.839 0 40 JFAB CC(C)CC[C@]1(C)NC(=O)N(CN2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)C1=O 13063567 YFNWUPUAUCYWDP-DEOSSOPVSA-N 472.611 2.850 0 40 JFAB C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)NCCSc2ccc(Cl)cc2)C1=O 14140178 IERBCCIRYKSXMM-OAQYLSRUSA-N 461.927 2.744 0 40 JFAB O=C(Nc1cccc(C(=O)NC2CC2)c1)c1ccc(Cl)c(S(=O)(=O)NC[C@@H]2CCCO2)c1 14196516 BALHHCHZXHMIOM-SFHVURJKSA-N 477.970 2.942 0 40 JFAB CC(C)(C)NS(=O)(=O)c1ccc(C(=O)NCC(=O)NCC2(N3CCCCC3)CCCCC2)cc1 14231612 QRBXTLGFVYUENI-UHFFFAOYSA-N 492.686 2.798 0 40 JFAB O=C(N[C@H](Cc1ccccc1)C(=O)O)c1cccc(C(=O)N[C@H](Cc2ccccc2)C(=O)O)c1 16478782 WYVLPOPZAKXVMB-FGZHOGPDSA-N 460.486 2.538 0 40 JFAB O=C(O)[C@@H](Cc1ccc(OS(=O)(=O)Cc2ccccc2)cc1)NS(=O)(=O)Cc1ccccc1 17156451 ANWQWELVWMTWQJ-JOCHJYFZSA-N 489.571 2.711 0 40 JFAB COc1ccc(Cl)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)NCc1ccccn1 20009485 XLSYCVYOJGWIKB-LJQANCHMSA-N 459.955 2.950 0 40 JFAB CCn1cc(NC(=O)c2cc(C)nc3c2c(C)nn3-c2ccccc2)c(C(=O)NCCOC)n1 28230107 UAHICEVPBWLJGX-UHFFFAOYSA-N 461.526 2.882 0 40 JFAB O=C(Nc1nc(-c2ccc(Cl)s2)cs1)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 29146781 QCWNBAKVXGJHEQ-SECBINFHSA-N 458.974 2.629 0 40 JFAB CSCC[C@H](C(=O)NCc1ccc(N2CCCC2=O)cc1)N1C(=O)[C@H]2CCCC[C@H]2C1=O 30399084 HHEBYNDLNMDKTK-HSALFYBXSA-N 457.596 2.727 0 40 JFAB CCOC(=O)c1ccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)cc1Cl 30856744 ITAGYMVKZIOYPG-UHFFFAOYSA-N 457.911 2.907 0 40 JFAB COCCN(C(=O)c1cc(-c2ccco2)nc2ccccc12)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 32994546 KLMDRPFDHYUILY-UHFFFAOYSA-N 477.521 2.876 0 40 JFAB CC(C)[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)N1CCN(CC(=O)N2CCCCC2)CC1 35336375 FPGYWHPRUMHFCZ-MHZLTWQESA-N 478.637 2.680 0 40 JFAB Cc1ccc2c(c1)N(S(C)(=O)=O)C[C@H](C(=O)Nc1ccccc1C(=O)NCc1ccco1)O2 38855899 DWBBEAINUDZXSW-OAQYLSRUSA-N 469.519 2.684 0 40 JFAB CCCCCCn1c(N2CCN(Cc3ccc(Cl)cc3)CC2)nc2c1c(=O)[nH]c(=O)n2C 56952454 TVHDWGRLZASAER-UHFFFAOYSA-N 458.994 2.979 0 40 JFAB Cn1c(=O)c2c(nc(CN3CCN(c4ccccc4)CC3)n2Cc2cccc3ccccc23)n(C)c1=O 57010897 VQFVRLVJEKZQMM-UHFFFAOYSA-N 494.599 2.957 0 40 JFAB O=C(CN1N=C(c2nc(-c3ccccc3)no2)CCC1=O)N1CCN(c2ccccc2F)CC1 72329666 KCOSHYRWUOHYPJ-UHFFFAOYSA-N 462.485 2.551 0 40 JFAB Cc1nc(CN2[C@]3(CCN(S(=O)(=O)c4ccccc4)C3)c3ccccc3S2(=O)=O)cs1 96143204 SBXGREDKSHGPLP-NRFANRHFSA-N 475.617 2.946 0 40 JFAB COc1cccc2s/c(=N/C(=O)c3ccc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)cc3)n(C)c12 100846705 XQKJTDBGZLMOSF-MJXMKJBZSA-N 475.592 2.787 0 40 JFAB CCOC(=O)Cn1/c(=N/C(=O)Cc2cccc3ccccc23)sc2cc(S(N)(=O)=O)ccc21 100877657 ACJHFNJBXHJKSD-BZZOAKBMSA-N 483.571 2.737 0 40 JFAB O=C(O)CCCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@H]1[C@H]3Sc2[nH]c(=O)sc2[C@H]1c1cccs1 100902037 XEIVENHSMBTYFE-ITIUDRASSA-N 476.601 2.836 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 222551832 GFZPYOQLXYZVQT-QGZVFWFLSA-N 466.003 2.886 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 223133962 VXLDVTJYCKPGIF-LJQANCHMSA-N 487.956 2.938 0 40 JFAB CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)Cc1ccccc1F 223173642 MBECXQSHNXEKCK-UHFFFAOYSA-N 497.614 2.791 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NCCSCc1ccccc1 225341306 AUQKAQLWSVIQHV-UHFFFAOYSA-N 478.636 2.698 0 40 JFAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225408636 YFJOTBFBFKPUQY-GKJHBJHPSA-N 469.582 2.668 0 40 JFAB Cc1cccc(-c2noc(CNC(=O)C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)n2)c1 225492795 KHLSQPNDWITPSL-UHFFFAOYSA-N 458.515 2.901 0 40 JFAB CCCn1c(=O)sc2cc(S(=O)(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc21 225724746 DEDIWTTUSFILFC-UHFFFAOYSA-N 475.592 2.708 0 40 JFAB CCOC(=O)Cc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)cc1 226084061 DLGFQKXJSIODGH-GOSISDBHSA-N 460.552 2.840 0 40 JFAB CCOc1ccc(C=c2sc3nc(-c4cc(OC)c(OC)c(OC)c4)nn3c2=O)cc1OC 254376444 XLESVLJWZJWQCI-UHFFFAOYSA-N 469.519 2.799 0 40 JFAB CCCCC(=O)N1CCO[C@](COc2cccc(Cl)c2)(CC(=O)N2CCN(C)CC2)C1 257281817 ORDKETYCRCONCR-HSZRJFAPSA-N 451.995 2.671 0 40 JFAB CC(=O)NC1(CC(=O)N2CCO[C@@H](c3cc(Nc4cc(C)n[nH]4)nc(C)n3)C2)CCCCC1 257342745 ZPZRRQRGMIQJBJ-LJQANCHMSA-N 455.563 2.689 0 40 JFAB CC[C@H](C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1cccc(OC)c1)S(C)(=O)=O 260949539 XRDPIJRISMROGF-FOIQADDNSA-N 468.597 2.521 0 40 JFAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)NCCCn2ccnc2)CC1 408592163 KISWMCHMTKNJMK-UHFFFAOYSA-N 454.980 2.542 0 40 JFAB Cc1cccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3ccccc3C(F)(F)F)CC2=O)c1 408660033 UJWFKWRGSDKFIH-HNNXBMFYSA-N 463.412 2.689 0 40 JFAB COc1cc([C@@H](CC(=O)NC[C@H](c2ccco2)N(C)C)c2oc(C)cc(=O)c2O)ccc1O 524731925 PLQVGMFAELUSGA-IAGOWNOFSA-N 456.495 2.902 0 40 JFAB biogenic Cc1nc(CC(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@@H](C)NC(=O)C2)cs1 643559449 XLONHEBXCPRPCF-CQSZACIVSA-N 479.002 2.583 0 40 JFAB O=C1CN(C(=O)c2ccc(NC(=O)c3cnn(-c4ccc(F)cc4)c3-n3cccc3)cc2)CCN1 1565525048 YXPWXHLZQCNFNN-UHFFFAOYSA-N 472.480 2.626 0 40 JFAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2cccnc2)Cc2ccccc2)cc1OC 832017 RCDGXLRNNSGLCA-UHFFFAOYSA-N 455.536 2.606 0 40 JFAB COc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)NCCc3ccccc3)cc2c1 880014 IBVMXKWHWZETQD-UHFFFAOYSA-N 480.634 2.788 0 40 JFAB CCCCN(C(=S)NC(=O)c1cccs1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 3306043 SNWNXVJYRJGRNO-UHFFFAOYSA-N 457.581 2.550 0 40 JFAB O=c1c2ccccc2nnn1CSc1nc2sc3c(c2c(=O)n1C[C@H]1CCCO1)CCC3 3441279 JBMUVGHSRMUUHD-CYBMUJFWSA-N 467.576 2.980 0 40 JFAB COc1ccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@@H](NC(=O)CC5(CC(=O)O)CCCC5)CO[C@H]34)n2)cc1 5438876 UEONZGOHPCRCMF-UWXQAFAOSA-N 496.564 2.640 0 40 JFAB biogenic,in-vitro C[C@@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)Nc1ccc2ccccc2c1 5707439 XNTZVXIZBNJULD-PUZWTLIVSA-N 458.562 2.844 0 40 JFAB Cc1ccc(Cn2nnc3c(=O)[nH]c([C@@H]4CCCN(S(=O)(=O)Cc5ccccc5)C4)nc32)cc1 6161865 RXAHGMXKTMLQJJ-HXUWFJFHSA-N 478.578 2.581 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)NC[C@@H](c2cccnc2)S(=O)(=O)c2cccs2)cc1 9005085 WXEPAMKYUYSHPL-SFHVURJKSA-N 465.578 2.595 0 40 JFAB COc1ccc(CNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 9126118 PUYVCRXUGFIIFJ-JOCHJYFZSA-N 482.558 2.672 0 40 JFAB CCOc1ccccc1N(CC(=O)Nc1ccccc1C(=O)NCc1cccnc1)S(C)(=O)=O 9192569 JMAUSRKFFHOSLO-UHFFFAOYSA-N 482.562 2.815 0 40 JFAB COc1ccc2[nH]c3c(c2c1)CCN[C@@H]3c1c(O)[nH]c(=O)n(-c2ccc(Br)cc2)c1=O 9332000 AUPRZUALWJYSNS-LJQANCHMSA-N 483.322 2.719 0 40 JFAB biogenic CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3cccc(C(C)=O)c3)cc2)CC1 9404886 JQDLAHHTVWUCOV-UHFFFAOYSA-N 459.524 2.604 0 40 JFAB Cc1cc(N2CCN(C(=O)CN3C(=O)N[C@]4(C[C@H](C)CC(C)(C)C4)C3=O)CC2)nc(C(C)C)n1 9498138 IYOYMHDGMKTOPX-NSYGIPOTSA-N 470.618 2.694 0 40 JFAB CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 9516136 IXICARLESPXOKM-DEOSSOPVSA-N 465.550 2.976 0 40 JFAB NS(=O)(=O)c1ccc(CNC(=O)COc2ccc3c(c2)OC2(CCCCC2)CC3=O)cc1 9530649 BZJHIJNIZSIUMD-UHFFFAOYSA-N 458.536 2.697 0 40 JFAB Cc1ccc(NC(=O)Cn2c(=O)n(CC(=O)NCCc3ccccc3)c(=O)c3sccc32)cc1C 9598842 YQZJTLBQEYLYRX-UHFFFAOYSA-N 490.585 2.839 0 40 JFAB O=C(COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)NCCCc1ccccc1 9612400 KDCDCQQXJIQBDC-UHFFFAOYSA-N 456.520 2.664 0 40 JFAB CCOc1ccc(N(C)S(=O)(=O)c2ccc(C)c(C(=O)OCC(=O)N3CCCC3=O)c2)cc1 9630579 BFTFHVYOAKXUAQ-UHFFFAOYSA-N 474.535 2.525 0 40 JFAB Cc1ccccc1Nc1nc(N)nc(COC(=O)CN2C(=O)N[C@]3(C[C@@H](C)CC(C)(C)C3)C2=O)n1 9633103 OPOXNEFYNLQSHL-BSEYFRJRSA-N 481.557 2.686 0 40 JFAB CCN(C[C@@H]1COc2ccccc2O1)C(=O)CS(=O)(=O)Cc1cc(C(C)=O)ccc1OC 9633757 CPOGVCNQAQRKTK-LJQANCHMSA-N 461.536 2.501 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)NCc2ccccc2C)cc1 9745404 RARSXLNDXQYJAU-NRFANRHFSA-N 457.596 2.669 0 40 JFAB C[C@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 9883884 DPLSORZUWCCAEB-GOSISDBHSA-N 480.565 2.930 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(c4ccc(F)cc4)CC3)C2)cc1 9974499 JIENBUDIPUNPKG-GOSISDBHSA-N 461.559 2.584 0 40 JFAB COc1ccc(C)c2sc(N(CCN(C)C)C(=O)CN3C(=O)c4ccccc4C3=O)nc12 12140830 CMAHELSXTRPGMD-UHFFFAOYSA-N 452.536 2.804 0 40 JFAB O=S(=O)(c1ccc(Cl)s1)N1CCN(Cc2nc3ccc(Cl)cc3n2CCO)CC1 12632998 QJLSMJQDCXVXEI-UHFFFAOYSA-N 475.423 2.903 0 40 JFAB O=C(CCn1[nH]c(=O)c2ccccc2c1=O)N(Cc1nnc(-c2ccc(Cl)cc2)o1)C1CC1 12762027 QYTUSUBCGLSARH-UHFFFAOYSA-N 465.897 2.975 0 40 JFAB NC(=O)c1ccsc1NC(=O)CN1C(=O)NC(c2ccc(F)cc2)(c2ccc(F)cc2)C1=O 12784753 SBPBLBFHPSRGOC-UHFFFAOYSA-N 470.457 2.559 0 40 JFAB COc1cc(NC(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)c(OC)cc1Cl 12975852 LRJAEPQTVWEAOM-UHFFFAOYSA-N 460.961 2.621 0 40 JFAB COC(=O)CNC(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)cc1 13000176 WSUSIEHOFVSMDP-IRXDYDNUSA-N 487.578 2.508 0 40 JFAB Cc1cc(NC(=O)[C@H](C)SCC(=O)N(C)CC(=O)Nc2ccccc2Br)no1 13005472 YMSMINKFURROIE-LBPRGKRZSA-N 469.361 2.903 0 40 JFAB CCOC(=O)C1CCN(S(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCCC3)c2)CC1 13568862 YLRPQCOAOBPSDZ-UHFFFAOYSA-N 452.573 2.675 0 40 JFAB COc1cc2c(cc1OC)CN1C(=O)N(CCCCCC(=O)NCc3ccccn3)C(=O)[C@@H]1C2 13688329 MBRZUEYXMZDONI-FQEVSTJZSA-N 466.538 2.665 0 40 JFAB Cc1cc(S(=O)(=O)[C@@H](CNS(=O)(=O)c2ccc3c(c2)OCO3)c2cccnc2)ccc1F 19797358 SXDZAQWNKNLLFU-NRFANRHFSA-N 478.523 2.751 0 40 JFAB O=C([C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 19929117 MIZYJMLTTDKHSA-HXUWFJFHSA-N 491.997 2.566 0 40 JFAB COc1ccc(CN2CCN(CC(=O)Nc3cc(Cl)ccc3-n3cncn3)CC2)cc1F 22799794 FFERKESPDVNYGI-UHFFFAOYSA-N 458.925 2.825 0 40 JFAB O=C(CN1CCN(Cc2ccc3c(c2)CCO3)CC1)Nc1ccccc1C(=O)NCc1ccco1 22804579 XCVIVGGYFHMBRG-UHFFFAOYSA-N 474.561 2.901 0 40 JFAB O=C(NC[C@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1)C(=O)NC1CCCC1 22851507 VWQMWAHZEPMAPQ-JOCHJYFZSA-N 482.556 2.593 0 40 JFAB Cn1cc(CN[C@H]2C[C@H]3C(=O)NC[C@@H](CCC(=O)N4CCc5ccccc54)N3C2)c2ccccc21 22936745 TZJQBZKMQWUPHA-VRUMLPLGSA-N 471.605 2.579 0 40 JFAB biogenic,in-vitro O=C(C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)N1CCN(Cc2ccc3c(c2)CCO3)CC1 23845860 UFZZDWUOWZNQJD-YBFXNURJSA-N 495.645 2.978 0 40 JFAB NS(=O)(=O)c1ccc(-c2ccc(/C=c3/sc4nc(-c5cccc(Cl)c5)nn4c3=O)o2)cc1 26534010 NRKVPGUWRPWBPZ-WOJGMQOQSA-N 484.946 2.927 0 40 JFAB COc1cc(/C=C/C(=O)OCC(=O)Nc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC 28784347 JOUXQOVEBNCMJG-BQYQJAHWSA-N 461.467 2.933 0 40 JFAB NC(=O)CCc1nnc(SCC(=O)N2N=C(c3ccco3)C[C@@H]2c2ccco2)n1C1CC1 28944666 ZFSQBEVOEGOJJX-OAHLLOKOSA-N 454.512 2.687 0 40 JFAB CCn1c(COC(=O)[C@@H]2CC(=O)N(c3ccc(C)cc3)C2)nc2cc(S(=O)(=O)N(C)C)ccc21 32667849 SUVQQXOSLZMXEN-QGZVFWFLSA-N 484.578 2.711 0 40 JFAB O=C(N[C@@H](C(=O)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1)c1ccccc1)c1ccccc1 32847839 CMEXXRFDNJODDE-JOCHJYFZSA-N 499.539 2.969 0 40 JFAB CCOc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCN(c4ccccc4OC)CC3)[nH]n2)cc1 32985014 ATKGMVJZGDRVLI-UHFFFAOYSA-N 485.566 2.580 0 40 JFAB CC(C)NS(=O)(=O)c1cccc(CNC(=O)c2cn(-c3ccccc3C(F)(F)F)nn2)c1 40074192 ZJTUYUXZDVVRAF-UHFFFAOYSA-N 467.473 2.903 0 40 JFAB COc1ccc(CN2CCN(C(=O)c3c[nH]nc3-c3ccc4c(c3)OCCO4)CC2)cc1F 45727895 OZDFZFOUAMQRMG-UHFFFAOYSA-N 452.486 2.954 0 40 JFAB O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)Nc1cccc2ncccc12 48290873 SUAPQNHLLZNZSU-UHFFFAOYSA-N 450.973 2.895 0 40 JFAB C[C@H](NCC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(S(C)(=O)=O)cc1 57273958 GRSWYSOQWJLRHT-SFHVURJKSA-N 493.651 2.944 0 40 JFAB COc1ccc([C@H]2c3c(cc(C)oc3=O)O[C@@H]2C(=O)Nc2ccc3c(c2)OCCO3)cc1O 96336067 HECBTMOQTNGWRJ-UNMCSNQZSA-N 451.431 2.965 0 40 JFAB CC(=O)Nc1ccc2c(c1)s/c(=N/C(=O)c1ccc(S(=O)(=O)N3CCCC3)cc1)n2C 100823779 MASGAECMDOHFON-XTQSDGFTSA-N 458.565 2.724 0 40 JFAB COc1cc(/C=C/C(=O)/N=c2/sccn2C)cc(S(=O)(=O)N2CCc3ccccc32)c1OC 102842807 VRTVOQUJGNKWQC-FXABLKCNSA-N 485.587 2.996 0 40 JFAB COc1ccc(CCNS(=O)(=O)c2cc(C(=O)O)ccc2NC[C@@H]2CCCO2)cc1OC 217490927 KUGOLJXPKOBRGH-KRWDZBQOSA-N 464.540 2.514 0 40 JFAB Cc1ccc(C(=O)NCc2cccc(CN3CCOCC3)c2)cc1S(=O)(=O)N1CCCC1 224725326 MZIVPFVCSCNNBN-UHFFFAOYSA-N 457.596 2.542 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3nc(-c4ccccc4C)no3)CC2)cc1 225502830 PWIVFSLRSKWKFO-UHFFFAOYSA-N 470.551 2.771 0 40 JFAB CN1CCN(CCCNC(=O)c2nc([C@@H]3CCCN(C(=O)c4ccccc4)C3)n3ccccc23)CC1 306135456 ORHCMLYBPHMIRF-HSZRJFAPSA-N 488.636 2.721 0 40 JFAB C[C@H](Oc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)C(=O)N1CCOCC1 408597355 VBRLMKFMAGXWMD-AWEZNQCLSA-N 469.357 2.876 0 40 JFAB COC(=O)c1cc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2OC)cc(C(=O)OC)c1 408701582 AGAAKBBDHBMGAS-UHFFFAOYSA-N 490.534 2.695 0 40 JFAB CCc1nc2ccccc2c(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1C 3316771 KRNTWURUVJVEDI-UHFFFAOYSA-N 497.573 2.922 0 40 JFAB CC(C)NS(=O)(=O)c1ccc(Br)c(C(=O)OCN2C(=O)c3ccccc3C2=O)c1 3379812 PDXHEVKBQZZFMS-UHFFFAOYSA-N 481.324 2.546 0 40 JFAB COc1ccc(CN(CC(=O)NC2CCCC2)C(=O)Cn2nnc(-c3ccc(F)cc3)n2)cc1 6973467 UETJUORBXQAPJE-UHFFFAOYSA-N 466.517 2.575 0 40 JFAB CC[C@@H](C)[C@@H](NC(=O)Cc1c(C)c2ccc(O)cc2oc1=O)C(=O)N[C@H](Cc1ccccc1)C(=O)O 9044787 WJXNTKOPTVEGNG-YFMCZXFPSA-N 494.544 2.693 0 40 JFAB biogenic COc1cc(C(=O)Nc2nnc(SCC(=O)Nc3nnc(C)s3)s2)cc(OC)c1OC 9367081 GRAGTJIWMMCUBB-UHFFFAOYSA-N 482.569 2.707 0 40 JFAB Cc1cc(C(=O)COC(=O)CNS(=O)(=O)/C=C/c2ccccc2)c(C)n1CC(F)(F)F 9389841 RXIHVKBINGNCDF-CMDGGOBGSA-N 458.458 2.983 0 40 JFAB O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)Nc1ccc(F)c(Cl)c1 9402836 QQUQZJPJTCIIOD-UHFFFAOYSA-N 491.324 2.949 0 40 JFAB CC(=O)N1CCCc2cc(S(=O)(=O)N(Cc3nc4ccccc4c(=O)[nH]3)C[C@H]3CCCO3)ccc21 9548236 MJGVCOVSASHCQS-LJQANCHMSA-N 496.589 2.592 0 40 JFAB O=C(CSc1ccc2nnc(CCNC(=O)c3ccc(F)cc3)n2n1)Nc1ccccc1 9578670 XKARRLQWHHTVBC-UHFFFAOYSA-N 450.499 2.967 0 40 JFAB Cn1c(=O)c(C(=O)COC(=O)C2(c3ccc(Cl)cc3)CCC2)c(N)n(Cc2ccccc2)c1=O 9985030 URXDYYFAGVADBZ-UHFFFAOYSA-N 481.936 2.679 0 40 JFAB O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1c[nH]nc1-c1ccc(Cl)cc1 10432300 DRLSVVHVNSSNBB-UHFFFAOYSA-N 460.943 2.681 0 40 JFAB Cc1ccc(-n2ncc3c(C)nn(CC(=O)N4CCN(c5ccccc5)CC4)c(=O)c32)c(C)c1 12663041 HJJCDWUCZLWHJM-UHFFFAOYSA-N 456.550 2.856 0 40 JFAB COc1ccc(CC[C@]2(C)NC(=O)N(CC(=O)Nc3ccc4c(c3)OCCCO4)C2=O)cc1 12680366 MLHUPIFXNUXUQX-DEOSSOPVSA-N 453.495 2.738 0 40 JFAB O=C(NCCc1ccccc1F)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 12944262 DTUDUPUPSYQHMW-UHFFFAOYSA-N 470.364 2.847 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(Cn3nc(-c4ccccc4OC)oc3=S)CC2)cc1 13071288 HBNGLBOXKYNXGO-UHFFFAOYSA-N 476.580 2.854 0 40 JFAB COc1ccc(C[C@H](NC(C)=O)C(=O)NC2CCN(C(=O)Nc3ccc(F)cc3)CC2)c(OC)c1 13085358 AYDPSVVZHHSWSD-QFIPXVFZSA-N 486.544 2.703 0 40 JFAB COc1cc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c(C(=O)O)cc1OC 13114319 OSOYFEQNDRQXBM-UHFFFAOYSA-N 454.526 2.503 0 40 JFAB CCCCOc1ccc(N(CC(=O)NCCOC)C(=O)CCC(=O)Nc2nccs2)cc1 13501899 LWWFUFSXCLTEDK-UHFFFAOYSA-N 462.572 2.837 0 40 JFAB COC(=O)C[C@H](NC(=O)CNC(=O)c1ccc(N2CCCC2=O)cc1)c1ccc(Cl)cc1 14084742 ASVSJNSTKIZAAW-IBGZPJMESA-N 457.914 2.617 0 40 JFAB COCCNC(=O)c1ccccc1NC(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O 14400903 PNCSHPQFVOJFSM-UHFFFAOYSA-N 461.584 2.865 0 40 JFAB Nc1nc(SCC(=O)NCc2ccc(F)cc2)[nH]c(=O)c1NC(=O)c1ccc(Cl)cc1 15973802 BNCZDGPQAMCXHF-UHFFFAOYSA-N 461.906 2.805 0 40 JFAB CC(C)(C)N1C(=O)[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O 16024479 NBHYGULQCYBWMP-YDLHNXBPSA-N 453.926 2.807 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N(CCC(N)=O)c3ccc(F)cc3)CC2)cc1C 16471172 SHXKCJVEUYBZIP-UHFFFAOYSA-N 461.559 2.752 0 40 JFAB Cc1ccc(S(=O)(=O)N(c2cccc(-n3cnnn3)c2)S(=O)(=O)c2ccc(C)cc2)cc1 17043966 IZJOUBRUSOSUEB-UHFFFAOYSA-N 469.548 2.863 0 40 JFAB 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CCN(CC)S(=O)(=O)c1ccc(OCC(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1 13847118 USGBEABEKYJRIL-DHZHZOJOSA-N 471.623 2.954 0 40 JFAB CN(c1ccccc1)S(=O)(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)c1 14898290 BHSKXIZELRYQIK-UHFFFAOYSA-N 473.532 2.643 0 40 JFAB O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)[C@@H]1Cc2cc(Cl)ccc2O1 15579353 VTDUCPRNLSFJPV-KRWDZBQOSA-N 457.335 2.957 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1nn(CC)c(=O)c2ccccc12 15712091 DKQUZQWRGKJCDY-UHFFFAOYSA-N 454.552 2.650 0 40 JFAB COc1ccc(CCNCc2cc(Br)c(OCC(N)=O)c(OC)c2)cc1OC 16227380 FJTABLWIKJUOPT-UHFFFAOYSA-N 453.333 2.671 0 40 JFAB Nc1nc(SCC(=O)N2CCN(c3ccccc3F)CC2)ncc1S(=O)(=O)c1cccs1 16843191 KGFJEBNKPRQZSD-UHFFFAOYSA-N 493.611 2.533 0 40 JFAB O=C(NCc1ccncc1)C(=O)NC[C@H](c1cccs1)S(=O)(=O)c1ccc(Cl)cc1 17170032 GXHOOUNUGYKSFQ-GOSISDBHSA-N 463.968 2.744 0 40 JFAB CCN1CCN(C(=O)c2cc(-c3ccc(C)cc3)nc3c2c(C)nn3[C@@H]2CCS(=O)(=O)C2)CC1 17288379 BTJPVUHORPZINM-HXUWFJFHSA-N 481.622 2.852 0 40 JFAB CCOC(=O)C1=C(COC(=O)CCCNC(=O)c2ccc(Cl)cc2)NC(=O)N[C@H]1c1ccco1 18276321 LORSUSYQOYQEAQ-FQEVSTJZSA-N 489.912 2.858 0 40 JFAB CCOc1ccc(OCCNC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)cc1 19615869 DUQBDANSAKMBTR-ROUUACIJSA-N 462.568 2.692 0 40 JFAB CCCCc1nc2c3ccccc3n(CC(=O)N3CCN(c4ccccc4OC)CC3)c(=O)n2n1 21716207 JFOTYSPGQFNKTR-UHFFFAOYSA-N 474.565 2.744 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N1CCN(Cc2ccncc2)CC1 23873022 NNXLXIKZFMYHGO-UHFFFAOYSA-N 472.611 2.613 0 40 JFAB O=C(CSc1ccc(C(F)(F)F)cn1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 24548259 PLRNCRIRNOBVNT-QGZVFWFLSA-N 467.469 2.703 0 40 JFAB O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)c1ccccc1 24993488 HIQGTWWFWIZVSQ-UHFFFAOYSA-N 465.369 2.945 0 40 JFAB Cc1cc(C)nc(-n2nc(C)c(CC(=O)N3CCN(C(=O)Nc4ccc(F)cc4)CC3)c2C)n1 25085787 ZIURSKQPUYTHRK-UHFFFAOYSA-N 465.533 2.954 0 40 JFAB C[C@H]1c2ccsc2CCN1C(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 30547988 ZFSFUFXKQFWNFB-KRWDZBQOSA-N 461.609 2.507 0 40 JFAB Cc1cc(NC(=O)C2=NN(c3ccc(C)c(Cl)c3)C(=O)CC2)n([C@@H]2CCS(=O)(=O)C2)n1 32752845 CFYJRHQUVIDENA-OAHLLOKOSA-N 463.947 2.634 0 40 JFAB CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NC[C@@H](c1ccc(F)cc1)N1CCOCC1 33026500 WTERCJGGMLWZPA-RPWUZVMVSA-N 452.530 2.544 0 40 JFAB Cc1ccccc1-n1c(=O)c2sccc2n(CC(=O)N2CCN(Cc3ccccc3)CC2)c1=O 67217846 MFAXIBDXPFFFTE-UHFFFAOYSA-N 474.586 2.867 0 40 JFAB CSCC[C@H](NC(=O)/C=C/c1ccc2c(c1)OCCO2)C(=O)Nc1ccc2oc(=O)[nH]c2c1 69581512 GBCIXJWYEFWYKR-SEJWUHKESA-N 469.519 2.782 0 40 JFAB CN(C(=O)Cn1c(=O)n(CC(=O)NC2CCCC2)c(=O)c2oc3ccccc3c21)C1CCCCC1 72332037 ZQPWOSZFTGVFFF-UHFFFAOYSA-N 480.565 2.759 0 40 JFAB COc1ccc(CCN2C(=O)[C@@H]3[C@H](CC(C)C)N[C@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1OC 95346218 WERCRISNVZOEAQ-HGXGVQFASA-N 477.561 2.713 0 40 JFAB C[C@H](NC(=O)c1ccccc1NC(=O)COC(=O)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)c1ccccc1 102768514 LLBCFPXKTRDXCB-YSIASYRMSA-N 489.528 2.611 0 40 JFAB CS(=O)(=O)c1ccc(OC[C@]2(CNCc3cccc(C(F)(F)F)c3)C[C@H](O)[C@H](O)C2)cc1 107283906 AXYDAJXUFQJNSG-AERCQKQUSA-N 473.513 2.780 0 40 JFAB biogenic,in-vitro CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O 222483769 NOSZJSTYXPQUJQ-IBGZPJMESA-N 475.611 2.713 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O 223654833 JXDATRNFXBNOSM-KRWDZBQOSA-N 496.029 2.976 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 223980124 WBDICSRAULDFOR-MRXNPFEDSA-N 482.002 2.668 0 40 JFAB Cc1cccc(CN(C(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)[C@@H](C)C(=O)NCC(C)C)c1 224160917 DFKBAUHCQSLXKG-NRFANRHFSA-N 488.654 2.797 0 40 JFAB CCOc1ccc(N(CCCC(=O)NCc2cccc(CN3CCOCC3)c2)S(C)(=O)=O)cc1 224748634 SRQCZWLVDDJJFD-UHFFFAOYSA-N 489.638 2.780 0 40 JFAB COc1ccc(CCCNC(=O)CN(Cc2ccccc2Cl)S(C)(=O)=O)cc1OC 224837315 NHJGJJLYTQFRHJ-UHFFFAOYSA-N 454.976 2.868 0 40 JFAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 225220949 SWJDOKYEZPPIIE-ZWKOTPCHSA-N 463.575 2.924 0 40 JFAB CN(C)S(=O)(=O)c1cccc(C(=O)NCc2nc(-c3cccc(Br)c3)no2)c1 225426199 VVBOMHSEUROWGY-UHFFFAOYSA-N 465.329 2.679 0 40 JFAB Cn1c(=O)n(CC(=O)N2[C@@H](Cc3ccc(F)cc3)C[C@H]3NC(=O)CCCC[C@@H]32)c2ccccc21 257234609 GUILUCPMTDPTPK-HBMCJLEFSA-N 464.541 2.750 0 40 JFAB CN1C(=O)N(CC(=O)N2CCCC[C@@H]2c2cc(C(=O)NC3CCCC3)[nH]n2)C(=O)C12CCCCC2 257243681 IIBLHITUCAHRLM-HXUWFJFHSA-N 484.601 2.733 0 40 JFAB CC(=O)N[C@@]12CN(C(C)=O)CC[C@@H]1[C@@H](c1ccccc1)N(CC(=O)NCc1ccccc1Cl)C2 257248209 JCQCCEJFQBIDEV-DNRSQYFGSA-N 483.012 2.756 0 40 JFAB CN(C)c1ncc(-c2cccc(Cl)c2)c([C@@H]2CCCCN2C(=O)CCN2C(=O)COCC2=O)n1 257273081 NFEDGXKSNKPHDY-IBGZPJMESA-N 485.972 2.692 0 40 JFAB CC(=O)c1cccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 260737239 LODXLZHYUXEKJF-GOSISDBHSA-N 473.595 2.597 0 40 JFAB Cn1c(=O)n(C)c2cc(NC(=O)CN(c3ccc(Cl)c(Cl)c3)S(C)(=O)=O)ccc21 408619160 MRUAIVIHEHDKHR-UHFFFAOYSA-N 457.339 2.589 0 40 JFAB CC(=O)Nc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2)cc1 408666585 RCTRJYVKICMUQF-WVZRZZCNSA-N 473.485 2.752 0 40 JFAB O=C(O)COc1ccc(Br)cc1/C=C1/NC(=O)N(CC(=O)Nc2ccccc2F)C1=O 409199777 DUCKTEAERIYWLM-OVCLIPMQSA-N 492.257 2.583 0 40 JFAB C[C@]1(C(=O)N2CCC3(CC2)Cc2nn(Cc4ccc(F)cc4)c(=O)c(=O)n2C3)CC=CCC1 585105967 HXODDKAZZROSOK-DEOSSOPVSA-N 452.530 2.504 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(CC)c4ccccc43)c(=O)n2[C@H]1c1ccc(F)cc1 1413766 QJZNHTCMAVKYOD-MRJHHRETSA-N 491.544 2.674 0 40 JFAB CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1C 2661175 FYQDOTURBHJBOZ-UHFFFAOYSA-N 462.524 2.632 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccncc3)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1 8438715 VSVVKFSZPMSLNJ-VLOXRPPESA-N 479.558 2.601 0 40 JFAB COc1ccccc1N1CCN(C[C@H]2CN3CC[C@H]2C[C@@H]3CNS(=O)(=O)c2ccc(C)cc2)CC1 8636254 WHXKXEBLGLYOAQ-KMDXXIMOSA-N 498.693 2.815 0 40 JFAB biogenic,in-vitro CC[C@H]1CCc2sc(-c3nnc(SCC(=O)NN4C(=O)N[C@@](C)(CC)C4=O)n3C)cc2C1 8766703 ZOZCEIXZHBQFQY-QKVFXAPYSA-N 476.628 2.902 0 40 JFAB CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccccc1 8782761 HFLMBXQXLOSYJJ-UHFFFAOYSA-N 465.597 2.656 0 40 JFAB O=C(Nc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2s1)c1ccc(Br)o1 8790497 UPBJTGBJQCKCMC-UHFFFAOYSA-N 472.342 2.925 0 40 JFAB Cc1ccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)cc3)n2)cc1 9130103 AOJNCWHJINGIPL-QZTJIDSGSA-N 482.562 2.591 0 40 JFAB Cc1cc(=O)oc2cc(OCC(=O)N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)c(Cl)cc12 9410096 UELNDPRFZABAHT-QFIPXVFZSA-N 498.919 2.644 0 40 JFAB CCOc1ccccc1-n1nnnc1SCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 9634230 QEYRVBSKEALLON-UHFFFAOYSA-N 488.595 2.576 0 40 JFAB COc1ccc(-n2nnc3c(N4CCN(C(=O)COc5ccc(Cl)cc5)CC4)ncnc32)cc1 9850226 OSCPQKXBLMDUJA-UHFFFAOYSA-N 479.928 2.600 0 40 JFAB Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)O[C@@H](C(=O)c2ccccc2)c2ccccc2)cc1 10040271 BTCIESMBINSAHA-RUZDIDTESA-N 480.542 2.557 0 40 JFAB COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3cc(F)ccc3OC)CC2)cc1OC 10302844 GPQYOCPUHGBBDE-UHFFFAOYSA-N 480.558 2.611 0 40 JFAB O=C(c1cccc(I)c1)N1CCC(NS(=O)(=O)c2cccs2)CC1 11450625 KNNYVKYJYMQZIF-UHFFFAOYSA-N 476.361 2.936 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(C(=O)NCCc2cc3ccc(OC)cc3[nH]c2=O)cc1 11726460 GFZBDFRRKLHLJI-UHFFFAOYSA-N 457.552 2.540 0 40 JFAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3nn(-c4ccc(F)cc4)ccc3=O)cc2)n1 11915092 VWXIQTIVFJQPAT-UHFFFAOYSA-N 480.481 2.523 0 40 JFAB Cc1cc(C)c2c(=O)n(CC(=O)Nc3ccc4c(c3)OCCO4)c(=O)n(-c3ccccc3)c2n1 12446352 USAYGOJDTSYTDO-UHFFFAOYSA-N 458.474 2.574 0 40 JFAB O=C(CCCSc1nc2ccccc2[nH]1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 12547996 PKIRQBYBXNOQSG-UHFFFAOYSA-N 468.608 2.849 0 40 JFAB CN1N=C(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCCCCC2)CCC1=O 12589570 CHGWVBPHJDKIBC-UHFFFAOYSA-N 475.615 2.788 0 40 JFAB O=C(c1ccc(Cl)cc1)[C@@H](C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)n1ccccc1=O 12631791 RGTYOIXDMNBCLB-DEOSSOPVSA-N 493.947 2.999 0 40 JFAB Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)/C(=C/c3cccc(F)c3)n3nnnc3C)CC2)c(C)c1 12771198 ONULRFQIQPECND-JCMHNJIXSA-N 498.584 2.577 0 40 JFAB COc1ccc(NC(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(NC(C)=O)cc4)C[C@]34C=C[C@H]2O4)cc1OC 12894230 HIYYJXSEASKAFG-BBNRHVKASA-N 463.490 2.587 0 40 JFAB O=C(/C=C/c1cc(Cl)c2c(c1)OCCO2)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 14094403 GDGMBEUTSFKPQW-DAFODLJHSA-N 482.917 2.923 0 40 JFAB COc1ccc(-c2nnn(CC(=O)N(C)c3ccccc3C(=O)NCc3ccco3)n2)cc1OC 14184266 ZYENDFRRHVQPJD-UHFFFAOYSA-N 476.493 2.543 0 40 JFAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 14246858 TYTSTYQCDNYWGP-HSZRJFAPSA-N 453.564 2.792 0 40 JFAB COc1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@@]4(CN(c5ccc(NC(C)=O)cc5)C(=O)[C@@H]24)O3)cc1OC 15894270 HIYYJXSEASKAFG-XSARVHFWSA-N 463.490 2.587 0 40 JFAB biogenic CCOC(=O)C1=C(COC(=O)[C@H]2COc3ccc(Cl)cc3C2)NC(=O)N[C@H]1c1ccco1 16797295 DTLOFJJTODPTLD-YJYMSZOUSA-N 460.870 2.899 0 40 JFAB O=C(CCNC(=O)c1ccc(Br)cc1)N[C@H](CN1CCOCC1)c1ccccc1 16830793 HEXFVSNHJULVDN-HXUWFJFHSA-N 460.372 2.759 0 40 JFAB CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)N3CCN(C)CC3)cc2c1 19940356 RMVAFOBUZYIDQF-JOCHJYFZSA-N 451.575 2.755 0 40 JFAB O=c1[nH]c2cc3c(cc2cc1CN(CCN1CCOCC1)C(=S)NCCc1ccccc1)OCO3 19940473 ZZOUPCSBWHXTJN-UHFFFAOYSA-N 494.617 2.508 0 40 JFAB COCCNC(=O)[C@@H](C)[C@H]1CC[C@@]2(C)CC[C@H](NC(=O)COc3ccccc3)[C@@H](C)[C@@H]2[C@H]1O 20466902 CTMURMICMBIOKQ-JZNVBFRMSA-N 460.615 2.772 0 40 JFAB biogenic,in-vitro CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccccc3OC)CC2)N[C@@H]1c1cccc(C)c1 20801511 VNZYXPQXYKZOCE-FCHUYYIVSA-N 450.539 2.532 0 40 JFAB CN(C)[C@H](CNC(=O)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1)c1ccco1 22381484 XZUGNXDEQGSATN-LJQANCHMSA-N 471.535 2.520 0 40 JFAB Cc1nn(CC(C)C)c(Cl)c1C(=O)O[C@H](C)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 32776166 PLRVPMONEPDTRW-QGZVFWFLSA-N 497.017 2.579 0 40 JFAB O=C(NCCN1C(=O)S/C(=C/c2ccccc2)C1=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 33477434 MTPJSMYKAJEBRH-KKJJZKEWSA-N 493.541 2.663 0 40 JFAB Cc1cc(C)nc(-n2cc([C@@H]3NC(=O)N[C@@](O)(C(F)(F)F)[C@H]3C(=O)c3ccccc3)c(C)n2)n1 33637548 ZNXVANKPHMKNAI-WWMYMODYSA-N 474.443 2.691 0 40 JFAB Cc1cc(NC(=O)[C@@H]2[C@@H]3C(=O)N(c4ccccc4C)[C@H](C(=O)NC(C)(C)C)[C@]34C=C[C@@]2(C)O4)no1 33939908 GDDBZJOHHCIGIG-KAJYBCESSA-N 478.549 2.890 0 40 JFAB Cc1nc2c(C(=O)NCCCOC(C)C)nc(-c3ccco3)cc2n1[C@@H]1CCS(=O)(=O)C1 35683023 DGNCBWBPFVKUNC-MRXNPFEDSA-N 460.556 2.904 0 40 JFAB O=C(COC(=O)c1ccc(-c2cnco2)cc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 40151882 OHJZNQGRWTYIGB-UHFFFAOYSA-N 455.492 2.922 0 40 JFAB COc1ccc(-c2cc3nn(CC(=O)NCc4cccc(Br)c4)c(=O)n3c(C)n2)cc1 67319432 WVIWDOGOFBFPPS-UHFFFAOYSA-N 482.338 2.954 0 40 JFAB COc1ccc(Cl)cc1C(=O)N1CCC[C@@H]1C(=O)N1CCN(C(=O)N2CCCCC2)CC1 72277271 WYFLUOADVZLHGO-LJQANCHMSA-N 462.978 2.703 0 40 JFAB C[C@H](C(=O)Nc1cccc(Br)c1)N1CCN(CC(=O)NCc2ccccc2)CC1 96833028 PEPZZEVHBFHNOW-QGZVFWFLSA-N 459.388 2.710 0 40 JFAB CCOCCn1/c(=N/C(=O)c2ccc(Br)cc2)sc2cc(S(N)(=O)=O)ccc21 100873596 XTJZPCDWQTZFNO-UZYVYHOESA-N 484.397 2.890 0 40 JFAB COc1ccc(NC(=O)[C@H](C)NC(=O)[C@H]2CC[C@H](CNS(=O)(=O)c3ccccc3)CC2)cc1 101483163 XIRPMCFAZOEDPY-GBESFXJTSA-N 473.595 2.923 0 40 JFAB CCOC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1OC 106758418 VVNABUOYEXYSTG-PDGQHHTCSA-N 462.524 2.686 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O 223031571 BFOQWZJTBXSWEE-FQEVSTJZSA-N 475.611 2.631 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 223431270 LRDISULASCSZTL-FQEVSTJZSA-N 482.002 2.668 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C 223669173 TZIJQCZOUIAQRC-NRFANRHFSA-N 488.654 2.778 0 40 JFAB Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2nnc(NC(=O)C(C)(C)C)s2)CC1 223796671 MUHQPZAAGAAKQS-UHFFFAOYSA-N 458.009 2.995 0 40 JFAB COc1cccc(OCCNC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)c1 223995973 LBZMVXQAKNXLKV-QHCPKHFHSA-N 468.531 2.847 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 224839066 SGWIOQDWHUOYPM-FFZOFVMBSA-N 459.974 2.925 0 40 JFAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 224987168 OODZGRRMAZBWIV-QZTJIDSGSA-N 463.575 2.924 0 40 JFAB O=C1[C@@H]2C[C@@H](O)CN2C2(CN(Cc3ccccc3Cl)C2)C(=O)N1Cc1ccccc1Cl 225391760 YHYRSDUWIOWLCN-XLIONFOSSA-N 460.361 2.552 0 40 JFAB biogenic,in-vitro Cc1nn(Cc2ccccc2)c(C)c1NC(=O)CN1C[C@@H]2OCC(=O)N(Cc3ccccc3)[C@H]2C1 257294995 QWNQVTWJVBQMNC-ZEQRLZLVSA-N 473.577 2.599 0 40 JFAB CCOc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC)S(C)(=O)=O)cc1 260752629 HDPUNLZHDUUBJI-MRXNPFEDSA-N 482.002 2.668 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1 408594742 QOYBZHGKFWQQAY-MRXNPFEDSA-N 476.551 2.838 0 40 JFAB Cc1ccc(Cl)cc1N(CC(=O)NCCCN1CCOCC1)S(=O)(=O)c1ccccc1 408620150 NBZCIMFSEYXSDR-UHFFFAOYSA-N 466.003 2.682 0 40 JFAB O=S(=O)(c1ccc(N2CCC(CN=[S@](=O)(O)c3ccccc3)CC2)cc1)N1CCOCC1 409416025 QJGWNJYPIMPWTR-UHFFFAOYSA-N 479.624 2.924 0 40 JFAB COc1ccc(N2C(=O)[C@@H]3[C@H](Cc4ccc(O)cc4)N[C@]4(C(=O)Nc5ccccc54)[C@H]3C2=O)cc1 504643305 PWTFGVIMUBDNDD-MTPWMDRRSA-N 469.497 2.569 0 40 JFAB biogenic CN(CCC(=O)N1CCO[C@](COc2ccc(Cl)cc2)(CC(N)=O)C1)c1ccc(F)cc1 585285673 LZUYNCAURMHRDQ-HSZRJFAPSA-N 463.937 2.857 0 40 JFAB CC(C)(C)OC(=O)N1CC[C@@H](O)[C@@H]2[C@H](c3ccccc3)CN(c3ncnc4[nH]cnc34)[C@H]2C1 2037844247 QTUGVTLQDJBKMI-INDMIFKZSA-N 450.543 2.943 0 40 JFAB CC(=O)N[C@@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](CCNS(=O)(=O)c4ccc5nc(O)oc5c4)OCC[C@@]31C2 2037844347 TZNMQOGOJUCEOX-RZHDAKKHSA-N 477.583 2.548 0 40 JFAB Cn1c(SCC(=O)c2ccc(F)cc2)nnc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1 883733 UZPQPVLNJOFHNY-UHFFFAOYSA-N 476.555 2.617 0 40 JFAB O=C(CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)o1)NCc1ccccc1 902380 KXLVTITZYYSPSI-UHFFFAOYSA-N 458.565 2.930 0 40 JFAB aggregator O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1)NCC(F)(F)F 2664674 VAQXXKVOOCGJDC-UHFFFAOYSA-N 476.860 2.927 0 40 JFAB COc1ccccc1CNC(=O)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(COc2ccccc2)nn1 3838701 VKIUGXHPSPSGGL-KWOQKUFVSA-N 461.566 2.893 0 40 JFAB biogenic,in-vitro Cc1csc(CC(=O)N2CCN(C(=O)c3nn(Cc4ccccc4)c(=O)c4ccccc34)CC2)n1 8728594 DHOUVUGDABANRM-UHFFFAOYSA-N 487.585 2.737 0 40 JFAB Cc1cccc2cc(CN(CCCN3CCOCC3)Cc3nnnn3C(C)(C)C)c(O)nc12 8772694 VMMKRTVHDQWXBI-UHFFFAOYSA-N 453.591 2.715 0 40 JFAB C[C@@H]1CN(C(=O)COC(=O)C[C@@H]2c3ccccc3CCN2S(=O)(=O)c2ccccc2)C[C@@H](C)O1 9138295 KDZJNFKNPKHSNK-DNVFCKCGSA-N 486.590 2.544 0 40 JFAB O=S(=O)(c1ccc(S(=O)(=O)N2CCC[C@H]2c2nc3ccccc3s2)cc1)N1CCOCC1 9464207 XEKNFSIQNQUAQT-IBGZPJMESA-N 493.632 2.843 0 40 JFAB CC(=O)c1ccc(N2CCN(C(=O)CN3C(=O)N[C@@]4(C[C@@H](C)CC(C)(C)C4)C3=O)CC2)c(F)c1 9469028 CUNSROPMFVGPOW-IVCQMTBJSA-N 472.561 2.814 0 40 JFAB CCOC(=O)c1cc(NC(=O)COC(=O)c2cc(OC)c(OC)cc2OC)cc(C(=O)OCC)c1 9510056 PCCSCJOSUNJVPN-UHFFFAOYSA-N 489.477 2.861 0 40 JFAB CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 9662697 UUHONWSCJIUHRN-JOCHJYFZSA-N 491.635 2.576 0 40 JFAB COc1ccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)Nc3ccc4c(c3)OCO4)c2)cc1 9715788 CCABUEIKXJAQRH-UHFFFAOYSA-N 497.529 2.935 0 40 JFAB O=C(NCCC1=CCCCC1)C(=O)NCC[C@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1 9744117 DFWHYDSPGJHJIF-HXUWFJFHSA-N 465.591 2.882 0 40 JFAB O=C(NCCc1ccc(Br)s1)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 10360623 UERDFDAPKRBYFR-UHFFFAOYSA-N 488.429 2.573 0 40 JFAB Cn1ccnc1[C@H](NC(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)c1ccccc1F 12520749 HPRZAJUAGYBNQJ-OAQYLSRUSA-N 481.553 2.626 0 40 JFAB O=C(CN1C(=O)NC2(CCCCC2)C1=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 12568157 BHWQUZSLHDSTSL-UHFFFAOYSA-N 473.883 2.657 0 40 JFAB Cc1ccc(NC(=O)[C@@H](CCS(C)(=O)=O)N2C(=O)c3ccccc3C2=O)c(Br)c1 12799922 RXJWJJAPEKLYSD-QGZVFWFLSA-N 479.352 2.796 0 40 JFAB CCOC(=O)C1=C(COC(=O)c2sc3nc4n(c(=O)c3c2C)CCCCC4)NC(=O)N[C@H]1CC 12811045 TYZZNZYQSNORMZ-ZDUSSCGKSA-N 488.566 2.558 0 40 JFAB O=C(NC1CC1)[C@H](c1ccccc1)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1 12921502 JLULTEYYTYUHJI-FQEVSTJZSA-N 451.951 2.805 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C[C@@H]1c2ccccc2C=CN1C(C)=O 12978906 ISEKXBMOBOUJKJ-JOCHJYFZSA-N 485.562 2.619 0 40 JFAB Cc1ccc(Cn2nc(C)c(/C=C/C(=O)N3CCN(CC(=O)NC4CC4)CC3)c2Cl)cc1 12982126 SFHXJPINTYEVMY-MDZDMXLPSA-N 455.990 2.638 0 40 JFAB COc1ccccc1C[C@@H](NC(C)=O)C(=O)NC1CCN(C(=O)Nc2ccc(F)cc2)CC1 13085285 CLCFIDRMTLSKOW-OAQYLSRUSA-N 456.518 2.694 0 40 JFAB CCOc1cc(C(=O)N(C[C@@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)cc(OCC)c1OCC 13095701 YFJRPFMFUVWYRI-MSOLQXFVSA-N 455.573 2.691 0 40 JFAB CCOC(=O)C1=C(COC(=O)[C@@H]2CC(=O)N(c3ccc(C)cc3)C2)NC(=O)N[C@H]1c1ccccc1 14128926 ABKCBNGKPUYSLO-JPYJTQIMSA-N 477.517 2.762 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(S(C)(=O)=O)ccc3Cl)CC2)cc1 14622836 YWALCIDESOFLHT-UHFFFAOYSA-N 486.999 2.792 0 40 JFAB COCCn1cc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 16942966 CLILXLYGWZCRBX-UHFFFAOYSA-N 489.551 2.882 0 40 JFAB CC1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2nc3ccccc3o2)CC1 17440269 AZEIHPLUTGPGQX-UHFFFAOYSA-N 454.556 2.604 0 40 JFAB O=C(CSc1nnc([C@@H]2COc3ccccc3O2)o1)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 17659266 URNVGPWIPTUQSB-APWZRJJASA-N 487.559 2.895 0 40 JFAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C 20105165 SCPZMBCPWFSZNE-HNNXBMFYSA-N 450.536 2.606 0 40 JFAB CCS(=O)(=O)N(C)c1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2OC)cc1 20453965 LTBICQFKSNGCPY-UHFFFAOYSA-N 481.596 2.518 0 40 JFAB COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)NCC2(c3ccccc3)CC2)CC1 21523827 YSVNEGXHCDVZBN-UHFFFAOYSA-N 456.564 2.722 0 40 JFAB COc1ccc(CNC(=O)[C@@H](C)Sc2nc3ccccc3c(=O)n2CCCN2CCOCC2)cc1 21548758 FKDSKIPIDPOHJE-LJQANCHMSA-N 496.633 2.924 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccccc3C(=O)N3CCOCC3)C2)cc1 22258974 OMMZRQXCCYEFTE-LJQANCHMSA-N 471.579 2.507 0 40 JFAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2cccnc2)cc1C 22268213 ZRJFLWJPCDNNNI-QFIPXVFZSA-N 453.564 2.995 0 40 JFAB CC(C)CCn1c(SCC(=O)NN2C(=O)NC3(CCCCC3)C2=O)nc2ccccc2c1=O 23718349 LWLIQJJJKQXXDJ-UHFFFAOYSA-N 471.583 2.821 0 40 JFAB O=C(OCc1ccc(COC(=O)[C@H]2CCCN2c2ncccn2)cc1)[C@@H]1CCCN1c1ncccn1 24829934 BTPLHSWPMHXVGB-SZPZYZBQSA-N 488.548 2.691 0 40 JFAB Cc1cc(C)c2c(=O)cc(C(=O)O[C@H](CN3CCOCC3)CN3C(=O)c4ccccc4C3=O)oc2c1 28293201 BSFBWBKNCBZJIF-GOSISDBHSA-N 490.512 2.564 0 40 JFAB O=C(C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)N1CCC[C@@H]1c1nnc2ccccn12 29075399 UMVQKPFZVOFNLP-JOCHJYFZSA-N 479.606 2.982 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3cccc(OC)c3)CC2)NC(=O)N[C@H]1c1ccccc1 30964244 RIUNFNOOBMHWQK-QHCPKHFHSA-N 450.539 2.689 0 40 JFAB COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCc2nc[nH]c2[C@H]1c1cc(OC)cc(OC)c1 32124434 DOHNHBUSWMWVMU-JTHBVZDNSA-N 464.522 2.868 0 40 JFAB biogenic O=C(CN1CCN(C(=O)Cc2ccc(N3CCCC3=O)cc2)CC1)Nc1ccccc1Cl 35362788 REUHRTMKBDUEEV-UHFFFAOYSA-N 454.958 2.792 0 40 JFAB O=C(NC[C@H]1COc2ccccc2O1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 36047463 OLSVXKKPRKEKAW-RDJZCZTQSA-N 450.944 2.697 0 40 JFAB CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2cc(Cl)ccc2C)CC(=O)N3)CC1 38828309 OIAOEWZICUWANB-HNNXBMFYSA-N 487.944 2.576 0 40 JFAB CCCCNC(=O)[C@H]1CCCN(C(=O)[C@H]2CC(=O)N(c3cccc(Br)c3)C2)C1 58137991 KYVCJEMMACYMEE-HOTGVXAUSA-N 450.377 2.957 0 40 JFAB O=C(COC(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)/N=c1/sccn1Cc1ccccc1Cl 103126024 GLTOSTQYDYFLMI-IGRHHKMISA-N 489.981 2.787 0 40 JFAB CC(C)C[C@H](C(=O)O[C@H](C)C(=O)Nc1ccc2c(c1)OCCO2)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O 108838302 NMJJOECAJJFSQG-XGXHKWSGSA-N 470.522 2.694 0 40 JFAB Cc1c(N(C)S(=O)(=O)c2ccc(C(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)c(=O)n(-c2ccccc2)n1C 110565851 STEUMWCFRZARCJ-ROUUACIJSA-N 498.605 2.559 0 40 JFAB COC(=O)CSc1nnc(NC(=O)[C@H](C)N(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)s1 222800585 GVRYWEIDBVLKFU-QMMMGPOBSA-N 499.423 2.903 0 40 JFAB COCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(OC)c(OC)c1 222959224 QSDRHKVLLCKSOF-SFHVURJKSA-N 458.555 2.825 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 223567304 WSONGGCBEZVUMX-HXUWFJFHSA-N 459.612 2.931 0 40 JFAB CC1CCN(Cc2ccc(C(=O)NCCOc3ccc(S(=O)(=O)N(C)C)cc3)cc2)CC1 224239467 ANCXULUMBYQOEB-UHFFFAOYSA-N 459.612 2.978 0 40 JFAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 224548941 OIKDOIDLXPPNTP-OAQYLSRUSA-N 485.606 2.801 0 40 JFAB CCOC(=O)N1CCN(C(=O)c2ccc(OCC)c(CN(C)S(=O)(=O)c3ccccc3)c2)CC1 224817028 DRGNXGAZIOGOGN-UHFFFAOYSA-N 489.594 2.820 0 40 JFAB CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 225049815 YGPAHYCTMHALBQ-FQEVSTJZSA-N 459.612 2.747 0 40 JFAB O=C(NCc1ccccc1CN1CCCC1=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 225490172 GWPXWBMXDRHNCQ-UHFFFAOYSA-N 473.570 2.665 0 40 JFAB COc1ccc(CN(C(=O)CN(c2ccc(F)c(F)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1 225675539 SYUFBRSLNLQDHA-INIZCTEOSA-N 497.564 2.681 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1ccc(C)c(C(=O)N2CCCC2)c1 408604208 LKLOHFILMOMPPV-UHFFFAOYSA-N 462.524 2.836 0 40 JFAB COc1cccc(C(=O)Oc2ccc(C(=O)COC(=O)[C@@H]3[C@H]4C[C@H]5OC(=O)[C@@H]3[C@H]5C4)cc2)c1 408653866 FMNANEJYUNVLIH-VEUCTLLHSA-N 450.443 2.838 0 40 JFAB COC(=O)c1c(NC(=O)CN(c2ccccc2OC)S(C)(=O)=O)sc2c1CCCC2 409137689 YBNLWKLRKQAORL-UHFFFAOYSA-N 452.554 2.827 0 40 JFAB O=C(O)COc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)C1=O 409157517 VYKKXNFWMYMIJZ-REZTVBANSA-N 456.432 2.554 0 40 JFAB O=C(CNC(=O)c1ccc(Br)cc1)NCC(=O)OCC(=O)c1cccc2ccccc12 1838835 VZUFESNXYQHRSM-UHFFFAOYSA-N 483.318 2.874 0 40 JFAB COC(=O)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCCN(C)C)CC(=O)N32)cc1 2122744 QYGVZZPWWVRIMW-DHLKQENFSA-N 474.561 2.591 0 40 JFAB biogenic C[C@H](O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)c1ccc(Br)s1 3296895 JJOYASIRQQJVQB-BJOHPYRUSA-N 496.788 2.618 0 40 JFAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)n2CC(C)C)cc1 3347223 JTLQVQXUBQFULO-UHFFFAOYSA-N 475.596 2.988 0 40 JFAB COc1cc(CCC(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)cc(OC)c1OC 4144555 VVFHOQZLRFKTNW-UHFFFAOYSA-N 476.595 2.795 0 40 JFAB CC[C@H](NC(=O)[C@H](Cc1cc(=O)[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1)C(=O)O 8991240 OTGCNLMXRLINMR-HKUYNNGSSA-N 455.898 2.502 0 40 JFAB CC(=O)N1CCN(C(=O)c2cccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)c2)CC1 9097010 YJRDEBDHJPOECO-UHFFFAOYSA-N 455.458 2.811 0 40 JFAB CC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1Cc1ccccc1 9498258 MSSKFOUXYNXDSG-UHFFFAOYSA-N 472.592 2.695 0 40 JFAB O=C(CN1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O)NC(=O)NCc1ccccc1 9612852 OTLHLGILTKHHGE-SANMLTNESA-N 456.502 2.702 0 40 JFAB Cc1ccc2c(COC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3C)cc(=O)oc2c1 9632935 KTZVBRYGLWSOCH-UHFFFAOYSA-N 457.504 2.788 0 40 JFAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)c1 9662196 FSJMANBXWDWZMS-GOSISDBHSA-N 479.624 2.757 0 40 JFAB O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCC(c2nc3ccccc3[nH]2)CC1 9713480 KJFRPZGGNYMADS-UHFFFAOYSA-N 454.552 2.604 0 40 JFAB Cn1c(CCC(=O)Nc2ccc3c(c2)CCC3)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9731498 IFPJSHGGFLCSSN-UHFFFAOYSA-N 468.579 2.654 0 40 JFAB CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OS(=O)(=O)c1ccc(Cl)cc1 9761673 IIXRWGRBATYJJN-UHFFFAOYSA-N 452.847 2.969 0 40 JFAB COc1cc(-c2nnc(SCC(=O)N3CC(=O)Nc4ccccc43)o2)cc(OC)c1OC 9885076 BPZMZBNHVCURCF-UHFFFAOYSA-N 456.480 2.840 0 40 JFAB Cc1ccccc1C(=O)N1CCC(C(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)CC1 9956071 BNMZJDQDALKLSR-UHFFFAOYSA-N 483.613 2.625 0 40 JFAB CCn1c(CN2CCCCCC2=O)nnc1SCC(=O)c1c[nH]c(C(=O)N2CCCC2)c1 9995987 RYCUYDMXGPISSG-UHFFFAOYSA-N 458.588 2.740 0 40 JFAB CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2sc(C(=O)NC)c(C)c2C(=O)OCC)c1C 10021509 QZDQSFLUMUTZAW-UHFFFAOYSA-N 493.538 2.510 0 40 JFAB COCCn1/c(=N\C(=O)[C@@H]2CCCN2S(=O)(=O)c2cccs2)sc2cc(F)cc(F)c21 12354697 QONVBGLFHSECRA-JJTBQNNYSA-N 487.575 2.970 0 40 JFAB O=C(CSc1nccn1Cc1ccccc1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 12519994 NLLFMOUTYCJNTG-QFIPXVFZSA-N 478.574 2.534 0 40 JFAB O=C(CCNS(=O)(=O)c1cccc(Br)c1)Nc1ccccc1N1CCOCC1 12532969 XDJHPIKRRLOJPJ-UHFFFAOYSA-N 468.373 2.593 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(NS(=O)(=O)c3ccccc3Br)CC2)cc1 12868352 BMCFETWCUSSHNE-UHFFFAOYSA-N 473.414 2.889 0 40 JFAB CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CNC(=O)c2ccc3ccccc3c2)c1 12921656 XJGXQZGXBSVJFF-UHFFFAOYSA-N 474.922 2.808 0 40 JFAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 12982666 YQVLAUPOVRGVTJ-JOCHJYFZSA-N 455.536 2.610 0 40 JFAB O=C1[C@@H]2CCCC[C@H]2C(=O)N1CN1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1 13074279 HKYKKJDJWISTLE-HUUCEWRRSA-N 493.935 2.798 0 40 JFAB C[C@@]1(c2cc(F)ccc2F)NC(=O)N(CC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)C1=O 13119820 HSHGRMKAPOIWGS-KOSHJBKYSA-N 471.460 2.867 0 40 JFAB CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(N3CCCC3=O)cc2)cc1 14245041 NUDDYMVEJOYFRS-INIZCTEOSA-N 473.551 2.684 0 40 JFAB Cn1ccnc1[C@H](NC(=O)CCNS(=O)(=O)c1ccc(Br)cc1)c1ccc(F)cc1 14400493 SXAJSJPNPGZWBP-LJQANCHMSA-N 495.374 2.896 0 40 JFAB O=C([C@@H]1CCCO1)N1CCN(S(=O)(=O)c2c(Cl)cc(Br)cc2Cl)CC1 15386097 AWKXNXJLQDIGIS-ZDUSSCGKSA-N 472.188 2.768 0 40 JFAB Cc1nnc(NC(=O)COc2cccc3ccc(N4CCN(C(=O)c5ccco5)CC4)nc23)s1 15390695 CZERFPSWGFJXMH-UHFFFAOYSA-N 478.534 2.968 0 40 JFAB CCCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(Br)ccc1Br 16084271 FIQPVAVIWPFCDW-NSHDSACASA-N 475.224 2.799 0 40 JFAB O=S(=O)(NCCc1csc2nc(-c3ccccc3F)nn12)c1ccc2c(c1)OCCO2 17178033 JQKNILXLEGOEDM-UHFFFAOYSA-N 460.512 2.889 0 40 JFAB COc1ccc([C@H](C)NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)cc1OC 20023153 ZXKWDWZOFFZPJC-HNNXBMFYSA-N 498.985 2.634 0 40 JFAB CCN(C(=O)[C@H](C)Sc1nnc(COc2ccccc2Cl)n1C)[C@@H]1CCS(=O)(=O)C1 21667381 WSIDEDLLCBEDAL-UONOGXRCSA-N 473.020 2.564 0 40 JFAB Cc1sc2nc(CN3CCN([C@@H](C)C(=O)Nc4ccc5c(c4)OCCO5)CC3)[nH]c(=O)c2c1C 22798742 GPVLYEWVRYDJNX-HNNXBMFYSA-N 483.594 2.517 0 40 JFAB COCCOC(=O)c1sc2nc(CN3CCO[C@@H](c4ccc(F)cc4)C3)[nH]c(=O)c2c1C 23186361 VZTNCQDNDWSRNH-MRXNPFEDSA-N 461.515 2.809 0 40 JFAB COc1ccccc1N1C[C@@H](C(=O)Nc2cc(C(C)(C)C)nn2[C@@H]2CCS(=O)(=O)C2)CC1=O 23360952 AMYUFCGMUIYSHI-JKSUJKDBSA-N 474.583 2.540 0 40 JFAB CN(CC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1)Cc1c(F)cccc1Cl 24213331 UALRQEYMBDSRNA-UHFFFAOYSA-N 457.930 2.583 0 40 JFAB Cc1nn(-c2c(C)c3cc4c(cc3[nH]c2=O)OCO4)c(C)c1S(=O)(=O)N(C)Cc1ccco1 24923535 YTOANKDKVDYUDB-UHFFFAOYSA-N 470.507 2.781 0 40 JFAB C[C@@H]1[C@@H](NC(=O)COc2ccccc2)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)N3CCOCC3)[C@H](O)[C@@H]12 30883944 QADCHQVAOIJEPH-QOQAKOHJSA-N 472.626 2.868 0 40 JFAB biogenic,in-vitro CCN1CCN(c2ccccc2NC(=O)c2ccc3c(c2)C(=O)N(CCCOC)C3=O)CC1 32504837 IMBQVYFACIUAFF-UHFFFAOYSA-N 450.539 2.713 0 40 JFAB O=C(c1cc(-c2cccs2)n([C@H]2CCS(=O)(=O)C2)n1)N1CCN(Cc2ccccc2)CC1 33325382 YYEJUNMXKBQEHD-IBGZPJMESA-N 470.620 2.929 0 40 JFAB CCOC(=O)c1ccc(N2CN=c3s/c(=C/c4cccc(Br)c4)c(=O)n3C2)cc1 33934160 LHUGJYSDOZJEFO-WOJGMQOQSA-N 472.364 2.733 0 40 JFAB CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C(=O)CCCn1cnc2c(C)cccc2c1=O 36430631 KMFCCTWNECZIOR-UHFFFAOYSA-N 491.548 2.788 0 40 JFAB CCOC(=O)CC1=CC(=O)N(CC(=O)N2CCN(c3ccccc3F)CC2)c2ccccc2N1 49421620 GVRBQWPNSRMGKL-UHFFFAOYSA-N 466.513 2.770 0 40 JFAB COC(=O)c1ccc(NC(=O)Cn2nc3c(-c4nc(-c5cccc(C)c5)no4)cccn3c2=O)cc1 67218856 KUELTDLHNJADBO-UHFFFAOYSA-N 484.472 2.947 0 40 JFAB COC(=O)c1ccc(NC(=O)Cn2nc3c(-c4nc(-c5cccc(F)c5)no4)cccn3c2=O)cc1 67219294 LXYHBQZSVBNCHK-UHFFFAOYSA-N 488.435 2.777 0 40 JFAB COc1ccc([C@@H](C)NCC(=O)N(Cc2ccco2)[C@@H]2CCS(=O)(=O)C2)cc1Br 96191556 MLYIKHBVCYVNED-GDBMZVCRSA-N 485.400 2.917 0 40 JFAB CCCC[Sn](CCCC)(OC(=O)/C=C\C(=O)OC)OC(=O)/C=C\C(=O)OC 195997752 WNDWDJLPMLWBHW-UDVCPWNYSA-L 491.125 2.574 0 40 JFAB O=C(CN1C(=O)S/C(=C/c2ccc(OCC(=O)N3CCOCC3)cc2)C1=O)Nc1ccccc1 214493880 AQDXBPUMKQMFTI-XSFVSMFZSA-N 481.530 2.599 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 223209762 CLIGDHKCLVQRPF-FQEVSTJZSA-N 463.575 2.762 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 223521199 LIMHQDXFBCUSOV-MRXNPFEDSA-N 482.002 2.668 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 224129445 YUXASYJGIOIOGH-FQEVSTJZSA-N 466.003 2.904 0 40 JFAB CC[C@@H](Oc1ccc(OC)cc1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224309871 ITCJKJMFNIDCJA-JOCHJYFZSA-N 462.568 2.832 0 40 JFAB CS(=O)(=O)N(CC(=O)Nc1ccc(N2CCOCC2)cc1)c1cccc(C(F)(F)F)c1 224987653 IFIMHXIXQYGIEW-UHFFFAOYSA-N 457.474 2.947 0 40 JFAB CCOC(=O)c1cc(NS(=O)(=O)c2ccc(OC)c(N3C(=O)CCC3=O)c2)ccc1Cl 225341258 ALMDVGUBWBXKQJ-UHFFFAOYSA-N 466.899 2.980 0 40 JFAB CNC(=O)[C@H]1CN(CCc2ccccc2)CCN1C(=O)C1(C)CCN(Cc2ccccc2)CC1 257265942 MAYZRQNBFKYISU-RUZDIDTESA-N 462.638 2.790 0 40 JFAB COc1ccc(Cl)cc1N([C@H](C)C(=O)NCc1ccc(CN2CCOCC2)cc1)S(C)(=O)=O 260888403 NCPBKPUCSMAHGR-QGZVFWFLSA-N 496.029 2.652 0 40 JFAB Cc1ccc(C)c(N([C@@H](C)C(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)c1 260949455 XEVLSRDVKOYCBE-SJORKVTESA-N 452.598 2.739 0 40 JFAB COC(=O)CN1C(=O)N/C(=C/c2cc(Cl)c(OCC(=O)Nc3ccc(C)cc3)c(OC)c2)C1=O 408548625 JYKYLOFGPNVZNF-RQZCQDPDSA-N 487.896 2.740 0 40 JFAB COCCCNC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1ccc(Cl)cc1)S(C)(=O)=O 408614774 HULIWTIHEIPVGN-OAHLLOKOSA-N 467.975 2.900 0 40 JFAB O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)C(=O)Nc1ccc(Br)cc1 408712922 BKEMWBHVFPDBBU-UHFFFAOYSA-N 480.384 2.879 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(OC)c3)c(=O)n2[C@H]1c1ccccc1OCC 408737607 DVOHIXJAKWRJTK-CVGPFBNFSA-N 494.569 2.911 0 40 JFAB COc1ccc(OC)c(N(CC(=O)NCc2ccc3c(c2)OCO3)S(=O)(=O)c2ccccc2)c1 409272477 QOAXCHNVUDTRJM-UHFFFAOYSA-N 484.530 2.944 0 40 JFAB COc1cc(CN2CCOC[C@@](O)(COc3cccc(F)c3)C2)ccc1OCCn1cccn1 585274474 YKAJQMDTCYZFLG-RUZDIDTESA-N 471.529 2.752 0 40 JFAB CC(=O)N1CCN(Cc2cccc(OCCN3CCCC3)c2)C[C@](O)(COc2ccccc2)C1 2037943000 XKGSNULORMLMQS-HHHXNRCGSA-N 467.610 2.635 0 40 JFAB CC(=O)N1CC[C@H]2CC[C@@H](CN(Cc3cncc(F)c3)Cc3ccccc31)N2S(C)(=O)=O 2037949633 HTTWDUNBPHKCNK-YADHBBJMSA-N 460.575 2.772 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(CC)c4ccccc43)c(=O)n2[C@@H]1c1ccc(F)cc1 1413764 QJZNHTCMAVKYOD-JBCNATCCSA-N 491.544 2.674 0 40 JFAB COc1ccc2c(C)c(CC(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)c(=O)oc2c1 2131270 LVBWHHDMQBJNOD-FQEVSTJZSA-N 450.447 2.652 0 40 JFAB biogenic Cc1cc(C(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCO4)C2=O)c(C)n1C[C@H]1CCCO1 3406282 ZQFQSOXTLTZPQN-MZNJEOGPSA-N 453.495 2.663 0 40 JFAB O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)N[C@H](c1ccccc1)c1cccs1 8776182 XOGQEHUPUDHKAY-JOCHJYFZSA-N 457.577 2.600 0 40 JFAB Cc1cccc(NC(=O)CN(C)[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1C 9125666 UANVZZBNLCSYLT-IBGZPJMESA-N 472.611 2.985 0 40 JFAB COc1ccc(C(=O)NC(=O)CSc2nnc(CN3CCCCCC3=O)n2-c2ccccn2)cc1 9223642 LESYOZHEHKSNIX-UHFFFAOYSA-N 494.577 2.622 0 40 JFAB COc1ccc(-c2nc(SCC(=O)Nc3cccc(F)c3)c3c(=O)n(C)c(=O)n(C)c3n2)cc1 9382388 KXLNFNLZVKZLHO-UHFFFAOYSA-N 481.509 2.573 0 40 JFAB C[C@@H]1Oc2c(C(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)OCCCO5)CC3)cccc2[C@H]1C 9414199 UJKCKERQJJJJLP-IRXDYDNUSA-N 472.563 2.879 0 40 JFAB O=C(NCc1ccc(N2CCCC2=O)cc1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 9512280 RXNSGNTTZAKWGA-SFHVURJKSA-N 459.543 2.670 0 40 JFAB C[C@@H](CSc1nc2ccccc2o1)Cn1c(N2C[C@@H](C)O[C@H](C)C2)nc2c1c(=O)[nH]c(=O)n2C 9518771 FXCITHKKIHIOOZ-RBSFLKMASA-N 484.582 2.607 0 40 JFAB O=C(NCCOc1ccccc1)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 9646960 SRPMZWGHTRAPNG-UHFFFAOYSA-N 474.402 2.606 0 40 JFAB NS(=O)(=O)c1cccc(NC(=O)CSc2nc(-c3ccccc3Br)n[nH]2)c1 9662218 GELMVSSQEBWBIJ-UHFFFAOYSA-N 468.358 2.612 0 40 JFAB O=C(CN1N=N[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]21)Nc1ccc(F)cc1F 9674778 USBVFYPXECYYGT-JKSUJKDBSA-N 464.226 2.659 0 40 JFAB O=C(CN1C(=O)COc2ccccc21)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 9831816 STZWJWHNKDTWIZ-UHFFFAOYSA-N 495.513 2.623 0 40 JFAB CCN(CCCNC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C)c1ccccc1 9919489 QEWWUMONGRXQLA-UHFFFAOYSA-N 471.627 2.789 0 40 JFAB COc1ccc(Br)cc1-c1nnc2n(CCc3ccccc3)c3c(=O)[nH]c(=O)n(C)c3n12 10969945 WDZZLHMVOIKRIM-UHFFFAOYSA-N 495.337 2.752 0 40 JFAB Cc1cc(=O)[nH]c(-n2nc(-c3cccs3)cc2NC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)n1 11854469 ZFIVTLOJYWZASL-OAHLLOKOSA-N 460.519 2.984 0 40 JFAB CCOc1ccc(C(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2ccc(OC)cc2)cc1 12342391 RSHFPBHXWCULLV-UHFFFAOYSA-N 460.552 2.747 0 40 JFAB O=C(CN(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccc(F)c(Cl)c1)NC[C@@H]1CCCO1 12705985 JGAFDFGIQRUEFT-KRWDZBQOSA-N 490.898 2.600 0 40 JFAB CC[C@@H](C)c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc1 12762455 IQBXMRSXQBYVBW-QGZVFWFLSA-N 451.614 2.937 0 40 JFAB Cc1cc(C(=O)CN2C(=O)C(=O)N(C3CCCC3)C2=O)c(C)n1C[C@H]1COc2ccccc2O1 12819837 UDJQRQBVXJQSCV-SFHVURJKSA-N 465.506 2.861 0 40 JFAB O=C(CSCc1cccc(Cl)c1)NCc1ccccc1S(=O)(=O)N1CCOCC1 12882600 MLIRIBAHJNTLMA-UHFFFAOYSA-N 455.001 2.911 0 40 JFAB O=C(c1ccc(N2C(=O)CCC2=O)cc1)N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1 12945388 HQXSZXJCKQOLJM-UHFFFAOYSA-N 496.372 2.794 0 40 JFAB CC(=O)N1CCN(C(=O)c2cc(S(=O)(=O)N(C)c3ccc(F)cc3)ccc2Cl)CC1 12974993 LSXYZZIQNOLISS-UHFFFAOYSA-N 453.923 2.609 0 40 JFAB C[C@H](OC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)C(=O)N1c2ccccc2NC(=O)C1(C)C 12978910 JSTQYHILLMYWHH-INIZCTEOSA-N 485.562 2.780 0 40 JFAB NS(=O)(=O)c1ccc(CNC(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)cc1 13115275 OFGBGPRTPKADFF-UHFFFAOYSA-N 483.575 2.642 0 40 JFAB O=C(COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)NCc1ccc2c(c1)OCO2 13131054 IZIRRQSPVYDPRA-UHFFFAOYSA-N 494.953 2.717 0 40 JFAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2C)cc1Cl 13567084 AESVLECTBSQGTC-UHFFFAOYSA-N 454.932 2.695 0 40 JFAB CC[C@@H](C)[C@H](NC(=O)c1cn(CC)c2cc3c(cc2c1=O)OCO3)C(=O)NCc1ccccn1 13630081 KTZCLECKOAJVRW-QRQCRPRQSA-N 464.522 2.606 0 40 JFAB O=C(CN1C(=O)C(=O)N(Cc2ccccc2)C1=O)N1CCC[C@@H](c2nc3ccccc3s2)C1 14124716 BIFGFZPOERAHNS-QGZVFWFLSA-N 462.531 2.993 0 40 JFAB O=C(N[C@@H](CN1CCOCC1)c1ccccc1)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 16831156 JADOPTPLLDPOKE-QHCPKHFHSA-N 493.576 2.555 0 40 JFAB COc1cc(C(=O)N2C[C@H](C(=O)N3CCOCC3)Oc3ccccc32)cc(OC)c1Br 16964734 IHNGOWWGNNLPHP-LJQANCHMSA-N 491.338 2.733 0 40 JFAB CN(C)S(=O)(=O)N(C)c1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1 19867490 CEQCGJDLGQIZBO-UHFFFAOYSA-N 494.639 2.746 0 40 JFAB COCCn1nnnc1[C@@H](c1cc2cc(C)cc(C)c2[nH]c1=O)N1CCN(C2CCCCC2)CC1 19973142 FKRYJFWETOASBZ-XMMPIXPASA-N 479.629 2.818 0 40 JFAB CN(C)S(=O)(=O)c1cc(C(=O)NCc2ccc(C(=O)N3CCCC3)cc2)ccc1Br 21140326 MSGRRCYVDLBDCN-UHFFFAOYSA-N 494.411 2.865 0 40 JFAB Cc1ccccc1Nc1nc(N)nc(CSc2nnc(CN3CCCC3=O)n2-c2ccccn2)n1 21442566 XEFGYYMWHGHSRE-UHFFFAOYSA-N 488.581 2.896 0 40 JFAB C[C@@H]1CCCC[C@]12NC(=O)N(CN1CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC1)C2=O 22788848 ZSTSYRVMAPCORH-ZHRRBRCNSA-N 497.518 2.600 0 40 JFAB Cc1noc2nc(C3CC3)cc(C(=O)N3CCN(S(=O)(=O)c4cc(F)ccc4F)CC3)c12 24928134 LZLFFDDYJHOFHF-UHFFFAOYSA-N 462.478 2.834 0 40 JFAB O[C@H](COCCOc1ccc(Br)cc1)CN1CCN(Cc2ccc3c(c2)OCO3)CC1 26780675 XYDAUYBXIVRUSD-FQEVSTJZSA-N 493.398 2.752 0 40 JFAB COc1ccc(CCN2C[C@H](C(=O)OCc3nnc(-c4ccccc4)o3)CC2=O)cc1OC 32666527 OXTGEOYAGRZHRL-GOSISDBHSA-N 451.479 2.888 0 40 JFAB C[C@H](NC(=O)c1ccccc1S[C@H]1CCS(=O)(=O)C1)c1ccc(S(C)(=O)=O)cc1 32808988 VJADLWASKJZKEK-HOCLYGCPSA-N 453.607 2.860 0 40 JFAB CCCN(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)S(=O)(=O)c1ccccc1F 32957897 HZWGLWSXBGJMQN-UHFFFAOYSA-N 483.587 2.650 0 40 JFAB CCOC(=O)Cc1ccc(NC(=O)N2CCC3(CC2)N=C(c2ccc(OC)cc2)C(=O)N3)cc1 33267526 QDUHYMLKSCIMBL-UHFFFAOYSA-N 464.522 2.744 0 40 JFAB O=C(O)Cn1cc([C@H](C(=O)O)N2CCN(CCc3ccccn3)CC2)c2ccc(Cl)cc21 36360452 WSWUJONETKBHOB-JOCHJYFZSA-N 456.930 2.760 0 40 JFAB O=C(NCCN1CCN(c2ccc(Cl)cc2)CC1)C(=O)Nc1cccc(N2CCCCC2=O)c1 49512495 WBUDCFUAUOJCMM-UHFFFAOYSA-N 484.000 2.734 0 40 JFAB O=C(Cc1cccs1)NCCn1ncc2c(N3CCN(Cc4ccccc4)CC3)ncnc21 56965559 GVZQOZYFPKQYME-UHFFFAOYSA-N 461.595 2.569 0 40 JFAB CCOc1ccc(NC(=O)Cn2nc3cc(C)nc(N4CCc5ccccc5C4)n3c2=O)cc1 57505698 YGEFRMNNHICOFW-UHFFFAOYSA-N 458.522 2.800 0 40 JFAB CCC[C@@H](C)NC(=O)[C@H]1CCCN(CCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)C1 62613435 CENZDJFXGCBZDC-SJORKVTESA-N 487.066 2.936 0 40 JFAB COc1cc(NC(=O)Cn2c(=O)n(Cc3ccccc3OC)c(=O)c3sccc32)cc(OC)c1 67205526 MXRDGRKSXSBLBH-UHFFFAOYSA-N 481.530 2.938 0 40 JFAB CCOc1ccc([C@@H]2NC(=O)NC(CN3CCC(NC(=O)OC(C)(C)C)CC3)=C2C(=O)OC)cc1 67689665 RCBBGXMNTXGPJU-NRFANRHFSA-N 488.585 2.855 0 40 JFAB CC(=O)N1CCc2ccccc2[C@H]1CC(=O)N1CCN(C(=O)Cc2c[nH]c3ccccc23)CC1 84752648 GSKTYDOWPUTRSF-RUZDIDTESA-N 458.562 2.917 0 40 JFAB COC(=O)CN1C(=O)S/C(=C\c2ccc(OCC(=O)Nc3ccccc3)c(OC)c2)C1=O 106744642 VGSQUOPOWJGCNG-WQRHYEAKSA-N 456.476 2.922 0 40 JFAB C[C@H](NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)c(Cl)c2)C1)c1ccccc1 138711558 SWRBLJYPKRDBDT-XJKSGUPXSA-N 478.332 2.907 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NS(=O)(=O)c1cc(Cl)ccc1OC 225351667 XSVPMXRTUCNDOF-UHFFFAOYSA-N 460.961 2.943 0 40 JFAB COc1ccccc1CCN1CC(=O)N(c2ccc(Br)cc2)[C@@H]2CS(=O)(=O)C[C@H]21 230083883 UCQSOCYNGGBCGW-RTBURBONSA-N 479.396 2.515 0 40 JFAB CNC(=O)c1cccc([C@H]2CN(C(=O)C3(c4ccc(OC)cc4)CCOCC3)CCN2C)c1 257326656 WYCKWFBXHRXIIN-HSZRJFAPSA-N 451.567 2.618 0 40 JFAB CCc1ccc(N(CC(=O)N(Cc2ccc(OC)cc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1 260740899 NAUWMHIBDJSQLH-LJQANCHMSA-N 489.638 2.966 0 40 JFAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 260931642 HSTNWIJAPUHQTP-ROUUACIJSA-N 493.601 2.932 0 40 JFAB Cc1cc(Br)ccc1NC(=O)COC(=O)CCN1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O 408660393 LDCRGKNMSXQEOO-OYUDYFSCSA-N 463.328 2.660 0 40 JFAB CCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cc(OC)ccc3OC)CC2=O)cc1 408664400 ZOHQGDJHMMSJQM-KRWDZBQOSA-N 484.505 2.805 0 40 JFAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c1 409302395 INJZRGATCJOYLE-UHFFFAOYSA-N 489.333 2.971 0 40 JFAB NS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(N4C(=O)c5ccccc5C4=O)cc3)sc2c1 2694809 HULDTGVJJFTDRQ-UHFFFAOYSA-N 478.511 2.997 0 40 JFAB CCOC(=O)CNC(=O)CSc1nnc(-c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)o1 6088633 JYHUEBOYIHDGOV-UHFFFAOYSA-N 490.563 2.617 0 40 JFAB COc1ccccc1CCNC(=O)C(=O)NC[C@H](c1cccs1)S(=O)(=O)c1ccc(F)cc1 8601388 FCNYBKCJTYSXPH-OAQYLSRUSA-N 490.578 2.886 0 40 JFAB COC(=O)CSCC(=O)[C@@]1(O)C[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@]2(C)C1 8740183 RSOVQQJKSMPCRP-BZQRCWNVSA-N 450.597 2.696 0 40 JFAB biogenic COC(=O)C1CCN(C(=O)[C@H]2CCCc3sc(NC(=O)c4ccc5c(c4)OCO5)nc32)CC1 9103480 MSPYOUXKDNTEIW-HNNXBMFYSA-N 471.535 2.956 0 40 JFAB CC(=O)c1ccc(N2CCN(C(=O)CCc3nc4c(cnn4-c4ccccc4)c(=O)[nH]3)CC2)c(F)c1 9208727 ISVVUVXLXDHZEB-UHFFFAOYSA-N 488.523 2.732 0 40 JFAB COc1cccc(-c2[nH]c3ccccc3c2[C@@H]2c3ccccc3C(=O)N2CC(=O)NCC(N)=O)c1 9225237 OCTIEHXMTHQUOS-SANMLTNESA-N 468.513 2.990 0 40 JFAB Cn1c(SCC(=O)NN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)nnc1-c1ccco1 9253303 CGQPMSKQRXKGTL-UHFFFAOYSA-N 488.529 2.694 0 40 JFAB COc1cccc(C2=NS(=O)(=O)N(C)C(C(=O)Nc3cnn(Cc4ccccc4C)c3)=C2)c1 9290071 LILDGDPPLYACBD-UHFFFAOYSA-N 465.535 2.750 0 40 JFAB Cc1csc(NC(=O)CSc2nnc(CCNC(=O)c3ccc(Cl)cc3)n2C)n1 9305673 ACDHWXYUIACBOE-UHFFFAOYSA-N 450.977 2.937 0 40 JFAB C[C@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)Nc2ccc(N3CCCC3)cc2)C1=O 9468374 XBRPGMLSHHHIKT-RUZDIDTESA-N 464.522 2.854 0 40 JFAB C[C@@H](Sc1nnc(COc2ccccc2Cl)n1C1CC1)C(=O)N[C@H]1CCS(=O)(=O)C1 9606614 ASXWFZZAKWLUFX-OLZOCXBDSA-N 471.004 2.629 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOC23CCN(S(=O)(=O)c2ccc(Cl)cc2)CC3)cc1 9708484 ZIOIXHYGBXPRLM-UHFFFAOYSA-N 471.000 2.850 0 40 JFAB O=C(CCCc1cccs1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9712132 NPIBASIOTIINNX-UHFFFAOYSA-N 450.582 2.765 0 40 JFAB O=C(Cn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O)NC1CCCC1 9729518 YFJZTBAQLSDLPJ-UHFFFAOYSA-N 457.534 2.515 0 40 JFAB Cc1ccccc1CNC(=O)C(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1 9744580 HGQPBFMIAONFOI-FQEVSTJZSA-N 461.559 2.500 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc4c(cc3C(=O)O)OCCCO4)CC2)cc1 9790074 JNXVFRVEWFBXQJ-UHFFFAOYSA-N 490.534 2.594 0 40 JFAB CCOc1ccc(NC(=O)CSc2nc3nc(C)cc(C)n3n2)cc1S(=O)(=O)N1CCCC1 9883689 WMYMVCJMMFCHSA-UHFFFAOYSA-N 490.611 2.655 0 40 JFAB CCOc1ccc(NC(SCC(=O)N2CCCC[C@@H]2C)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9973089 SXYQGDUIXKINAW-HNNXBMFYSA-N 474.583 2.893 0 40 JFAB Cc1ccc(-n2c(SCC(=O)NN3C(=O)NC4(CCC(C)CC4)C3=O)nnc2N2CCCC2)cc1 10037814 GKUNTELBBYCXKV-UHFFFAOYSA-N 497.625 2.800 0 40 JFAB COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)c3c[nH]nc3-c3ccc(Cl)cc3)CC2)c1 10082337 ZBJTUGDQLCOXJF-UHFFFAOYSA-N 490.969 2.894 0 40 JFAB CCOc1ccc(Br)cc1S(=O)(=O)N1c2ccc(S(N)(=O)=O)cc2C[C@@H]1C 10519024 AIFIDKWLPKDADM-NSHDSACASA-N 475.386 2.635 0 40 JFAB COC(=O)c1sccc1NC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 10610465 GMGSKHVPBFAAPO-UHFFFAOYSA-N 454.434 2.846 0 40 JFAB CCOC(=O)CN(C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccccc1 11442793 DKDAJYMZGIORMC-UHFFFAOYSA-N 488.562 2.614 0 40 JFAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)NCc3ccc(N4CCOCC4)nc3)cc2)C1 12172680 KAQWYFVOUYJBKZ-KDURUIRLSA-N 472.611 2.515 0 40 JFAB CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)N1CCN(c2ccccc2)CC1 12527198 BMHACLDGEXXJPE-QFIPXVFZSA-N 457.958 2.986 0 40 JFAB CC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)O[C@@H](C)C(=O)Nc1ccc(N4CCOCC4)cc1)(C3)C2 12555923 KGNRZTPSSPCAOU-SIVGXJOVSA-N 469.582 2.869 0 40 JFAB Cc1cc(N2CCCC2)ccc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 12556224 VPFPWIMFISUCAG-UHFFFAOYSA-N 478.565 2.818 0 40 JFAB CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3csc4c3CCCC4)CC2)cc1 12764119 ZKDJDMMJRGMACD-UHFFFAOYSA-N 462.593 2.950 0 40 JFAB COc1cc(CNC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)cc(OC)c1OC 12868259 PGDIEZFYUDHIHZ-UHFFFAOYSA-N 490.003 2.643 0 40 JFAB COc1ccc(C(=O)N[C@H](C(=O)NC[C@@H](c2ccc(F)cc2)N2CCOCC2)C(C)C)cc1 13137983 XVNCEBYXPBAFFQ-GOTSBHOMSA-N 457.546 2.778 0 40 JFAB CCn1c(SCC(=O)N2CCN(CC(=O)NC3CC3)CC2)nnc1-c1ccc(Cl)cc1Cl 14239341 RPRFUBJENOXPMV-UHFFFAOYSA-N 497.452 2.787 0 40 JFAB Cc1cccc(C)c1NC(=O)[C@@H](c1cccn1C)N(C(=O)C[C@@H]1NC(=O)NC1=O)c1ccccc1 15413653 JZKLBVLGBUMJBI-WMZHIEFXSA-N 473.533 2.953 0 40 JFAB CCOc1ccc(N[C@@H](C)C(=O)N2CC(=O)Nc3ccccc32)cc1S(=O)(=O)N1CCCC1 15490067 OMJWLDGQFGCPSQ-INIZCTEOSA-N 472.567 2.656 0 40 JFAB COC(=O)[C@@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@@H]1c1ccccc1 19818080 MVKGETZSXXGFTD-RBUKOAKNSA-N 460.456 2.844 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)c3ccccc3OC)CC2)cc1OC 20017882 IGKFNUHBVBSJTJ-INIZCTEOSA-N 462.568 2.991 0 40 JFAB Cc1nc2sc([C@H](c3ccc(Br)cc3)N3CCC(C(N)=O)CC3)c(O)n2n1 20215998 BVYGENMTGCXADY-AWEZNQCLSA-N 450.362 2.854 0 40 JFAB O=C([C@@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1)N1CCN(Cc2ccccc2)CC1 22246261 CIWSLLBPEMXLBN-RUZDIDTESA-N 463.603 2.921 0 40 JFAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccncc2)cc1C 22268219 ZRUPDOCLMWTABU-QFIPXVFZSA-N 453.564 2.995 0 40 JFAB O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)NCCC1=CCCCC1 23753594 UGVRPGRYWBNQLJ-UHFFFAOYSA-N 470.433 2.762 0 40 JFAB COc1ccccc1-n1c(C)nnc1SCC(=O)NCc1ccccc1CN1CCOCC1 23995077 QHPZFFIDATXUMS-UHFFFAOYSA-N 467.595 2.825 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)N(Cc2ccco2)Cc2cccs2)c1 24460852 SGFPMUUJEOTWQD-UHFFFAOYSA-N 463.581 2.762 0 40 JFAB COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1cnn(-c2ccc(OC)nn2)c1C(F)(F)F 25048994 GFGZGXTUDSHGHO-MRXNPFEDSA-N 488.426 2.685 0 40 JFAB O=C(C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)N1CCC[C@H]1c1nnc2ccccn12 29075405 UMVQKPFZVOFNLP-QFIPXVFZSA-N 479.606 2.982 0 40 JFAB C[C@H](OC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)C(=O)c1ccc(NS(C)(=O)=O)cc1 32668321 KUKAGWLSPWLJDM-HNNXBMFYSA-N 483.546 2.923 0 40 JFAB Cc1cccc(-c2nn3c(=O)cc(N4CCN(S(=O)(=O)c5ccccc5)CC4)nc3s2)c1 32996243 JYFOKWVTKWMCDK-UHFFFAOYSA-N 467.576 2.637 0 40 JFAB COc1cccc(CNC(=O)c2nsc(C(=O)N3CCN(c4cccc(OC)c4)CC3)c2N)c1 33171941 IWDGKVKQXALTBM-UHFFFAOYSA-N 481.578 2.635 0 40 JFAB CCOC(=O)[C@H](C)Oc1c(Br)cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OC 36612604 DBWABUJYABVJDI-BONVTDFDSA-N 471.304 2.589 0 40 JFAB CCOC(=O)COc1ccc([C@H](C)NC(=O)CCn2c(=O)n(C)c3ccccc32)cc1OC 40090115 KEOLHRUWHIFLHT-INIZCTEOSA-N 455.511 2.558 0 40 JFAB CCn1nc(C)c2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2CC(=O)NCc1ccc(C)cc1 64817665 OIIGHEGOJNDDMZ-UHFFFAOYSA-N 463.513 2.500 0 40 JFAB COC(=O)c1ccc(NC(=O)Cn2c(=O)n(Cc3cccc(OC)c3)c(=O)c3sccc32)cc1 67694932 VUZSUGUETFOSBI-UHFFFAOYSA-N 479.514 2.707 0 40 JFAB COc1cccc2s/c(=N\C(=O)[C@H]3CCCCN3S(=O)(=O)c3cccs3)n(C)c12 100988300 LOJFCYRCENZNOW-YSGBTYPNSA-N 451.595 2.981 0 40 JFAB O=C1[C@H]2N=NN(Cc3nc(-c4ccc(Br)cc4)no3)[C@@H]2C(=O)N1c1ccccc1 101086240 CPANEGCQVCLYPI-HOTGVXAUSA-N 453.256 2.993 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 222459307 RCIJZMIGHKEIGZ-INIZCTEOSA-N 451.976 2.578 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 223792998 VOFSCVUCHKWXMZ-KRWDZBQOSA-N 463.575 2.708 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 224040200 DDBNAJFSFKDMAI-QGZVFWFLSA-N 451.523 2.625 0 40 JFAB COc1ccc(C(=O)N2CCC(C(N)=O)CC2)cc1CN(C)S(=O)(=O)c1ccc(Cl)cc1 224794293 BXIWQCVOMNZSFY-UHFFFAOYSA-N 479.986 2.507 0 40 JFAB CCSc1nnc(NC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)s1 224990107 JVSSJVUTOMNJNT-UHFFFAOYSA-N 498.393 2.659 0 40 JFAB COc1cccc(OCCNC(=O)CCc2cc(S(=O)(=O)N3CCCC3)ccc2OC)c1 225154012 MEBKXOSLHVDGPA-UHFFFAOYSA-N 462.568 2.616 0 40 JFAB CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 225438767 WLVPHLALMGDPCA-RTBURBONSA-N 477.602 2.966 0 40 JFAB COc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1 225682246 RGRFHZJQOVNZNF-SFHVURJKSA-N 493.601 2.790 0 40 JFAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 225710046 PBIHBYSCQCCBPG-NRFANRHFSA-N 463.575 2.924 0 40 JFAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)N(C)Cc1nc(-c2cccs2)no1 225761388 WRLUYMUMSIYQLX-UHFFFAOYSA-N 464.569 2.648 0 40 JFAB COc1ccc(C2(C(=O)N3CC[C@@]4(C3)CN(c3ccccc3)C(=O)CO4)CCOCC2)cc1 257215838 CRWQWHUOVGQVKC-RUZDIDTESA-N 450.535 2.778 0 40 JFAB Cc1cc(N(C)C)nc([C@@]2(C)CCCN(C(=O)C(C)(C)NC(=O)COc3ccccc3)C2)n1 257234819 GVFRMQJNMILJGQ-VWLOTQADSA-N 453.587 2.705 0 40 JFAB CCc1cc(Br)ccc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2)C1 408656757 OFUKYVCLCKDZHY-INIZCTEOSA-N 488.338 2.687 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 408703158 PGGJOWFVAXPTHN-UHFFFAOYSA-N 493.607 2.517 0 40 JFAB Cn1cnnc1SCC(=O)Nc1cccc(C(=O)N2CCC(NC(=O)Nc3ccccc3)CC2)c1 508344999 SANXANLYPGRULO-UHFFFAOYSA-N 493.593 2.972 0 40 JFAB NC(=O)C[C@]1(COc2ccc(Cl)cc2)CN(C(=O)CCOc2cccc(F)c2)CCO1 585287145 UWPSNWZXBQOMLG-JOCHJYFZSA-N 450.894 2.800 0 40 JFAB CO[C@@H]1[C@H](OC(=N)O)[C@@H](O)[C@H](Oc2ccc(-c3coc4cc(O)cc(O)c4c3=O)cc2)OC1(C)C 1772591995 VQIPFQPSZMWSNN-GXRSIYKFSA-N 487.461 2.639 0 40 JFAB O=C(c1cccc(F)c1)N1CCC(c2nc(=O)c3nnn(Cc4ccc(F)cc4)c3[nH]2)CC1 1324812 DEAMMQRCBZOXBJ-UHFFFAOYSA-N 450.449 2.861 0 40 JFAB COCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2ccc(OC)cc2OC)C1=O 2098193 XLIXPWCTRMHEGL-OFVILXPXSA-N 463.534 2.907 0 40 JFAB biogenic COc1ccc(OC)c([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCCN(C)C)CC(=O)N32)c1 2101679 IJHKUZDYCSIZBQ-BKMJKUGQSA-N 476.577 2.822 0 40 JFAB biogenic Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCn3nnc4ccccc4c3=O)c2)cc1 2661669 RGXRYHMPNOGPTN-UHFFFAOYSA-N 464.503 2.740 0 40 JFAB O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)NC1CCCCC1 3293774 NUOKYEOIXXNLMZ-UHFFFAOYSA-N 457.596 2.902 0 40 JFAB COc1ccc(CCNC(=S)N(CCO)Cc2cc3ccc(C)cc3[nH]c2=O)cc1OC 6409573 AFRPZFBJRZJUGE-UHFFFAOYSA-N 455.580 2.765 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cccn4)cc3)CC2)cc1OCC 8719225 RFBAIEJYLQZPBC-UHFFFAOYSA-N 484.578 2.816 0 40 JFAB CCOC(=O)c1c(NC(=O)COC(=O)CN2C(=O)NC(CC)(CC)C2=O)sc2c1CC[C@@H](C)C2 9126340 HSLUEZGFFORTOF-CYBMUJFWSA-N 493.582 2.642 0 40 JFAB COC(=O)c1c(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)sc(C)c1C 9210048 LZUHYDOVCBGFSW-CABYKGFESA-N 465.531 2.583 0 40 JFAB O=C(O)COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1 9233779 KVZMBJZJIFMVGK-REZTVBANSA-N 456.432 2.554 0 40 JFAB COc1cc(C(=O)N(Cc2ccc(Br)o2)[C@H]2CCS(=O)(=O)C2)cc(OC)c1OC 9250999 FXDKFYUWZIOQHS-ZDUSSCGKSA-N 488.356 2.897 0 40 JFAB COc1ccc(CC[C@@]2(C)NC(=O)N(Cc3nc(N)nc(Nc4ccccc4C)n3)C2=O)cc1 9339328 LIAXKMPMMHHXBF-XMMPIXPASA-N 461.526 2.958 0 40 JFAB CC(=O)c1ccc(NC(=O)CSc2nc(-c3cccs3)nc3c2c(=O)n(C)c(=O)n3C)cc1 9411560 LLLBYPRHEBJVMG-UHFFFAOYSA-N 481.559 2.689 0 40 JFAB COc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)N4CCc5ccccc54)nn23)cc1 9578562 SZKGVKLPAYAFGX-UHFFFAOYSA-N 488.573 2.787 0 40 JFAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCCOc3ccccc3F)n2N)c1 9590665 ZJPQPTOWXIHWOW-UHFFFAOYSA-N 465.576 3.000 0 40 JFAB CCCC[C@H](CC)CNc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@H](O)COc1ccc(OC)cc1 10385873 SRDYTAZYNVVJKU-ROUUACIJSA-N 487.601 2.511 0 40 JFAB Cc1ccc(C(C)C)c(OC[C@H](O)Cn2c(N3CCCCCC3)nc3c2c(=O)n(C)c(=O)n3C)c1 10386109 UASKYCVUHBPVLN-LJQANCHMSA-N 483.613 2.686 0 40 JFAB COc1ccc(NC(=O)[C@H](C)OC(=O)Cc2c(C)nc3nc(C(F)(F)F)nn3c2C)cc1 11599691 ROABIVYKXGOVQK-LBPRGKRZSA-N 451.405 2.881 0 40 JFAB CCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)c2C(N)=O)C1 11726316 JZKWYPSXWNYZNP-OAHLLOKOSA-N 490.651 2.898 0 40 JFAB CCOc1ccc(NC(=O)C[C@@H]2C(=O)N(Cc3ccccc3)C(=S)N2CCN2CCOCC2)cc1 12468893 QSBNLHKYVXHRLT-HSZRJFAPSA-N 496.633 2.744 0 40 JFAB CCCCn1c(CN2CCN(C(=O)c3cccs3)CC2)nc2cc(S(N)(=O)=O)ccc21 12629647 DEPAULJRMSRYAM-UHFFFAOYSA-N 461.613 2.503 0 40 JFAB CCCn1nc(C(=O)O[C@@H](C)C(=O)c2ccc(NS(C)(=O)=O)cc2)c2ccccc2c1=O 12630945 MWLLJVYPZBKOFL-AWEZNQCLSA-N 457.508 2.606 0 40 JFAB O=C(c1ccc(S(=O)(=O)NCc2ccco2)cc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 12678926 ONSBZJNYTQGBNI-UHFFFAOYSA-N 480.546 2.878 0 40 JFAB CCC(C)(C)NC(=O)[C@H](c1cccc(OC)c1)N(CCOC)C(=O)Cn1nnc2ccccc21 13024466 JGQAOSFTVQGUCN-QHCPKHFHSA-N 467.570 2.961 0 40 JFAB Cc1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)N1CCOCC1 13113063 YYEJFRBLOYKUON-UHFFFAOYSA-N 479.986 2.818 0 40 JFAB Cc1ccc(N2C[C@H](C(=O)N3CCC(C(=O)Nc4ccc5c(c4)OCCO5)CC3)CC2=O)cc1 13518905 MXAZTWJNHFGQNR-LJQANCHMSA-N 463.534 2.996 0 40 JFAB COC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2cc(F)ccc2OC)C1 13580756 ZCQJBHWEXGEPEI-AWEZNQCLSA-N 450.488 2.660 0 40 JFAB O=C(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1)c1cc(=O)[nH]c2ccccc12 13598149 PFZZEZYHQFACKR-UHFFFAOYSA-N 496.589 2.792 0 40 JFAB O=C(CSc1nc(CC(=O)N2CCN(c3ncccn3)CC2)cs1)c1ccc(F)cc1 13654413 YTNZOVQKMFEDIK-UHFFFAOYSA-N 457.556 2.939 0 40 JFAB C[C@H](c1nnc(SCC(=O)NCCc2ccccc2)n1C)N1C(=O)COc2ccccc21 15019122 OFOOITYQABONHF-MRXNPFEDSA-N 451.552 2.753 0 40 JFAB CCn1cc(C(=O)N2CCN(CC(=O)c3ccc(OC)cc3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 16839148 PSGHLEULYWCOKW-UHFFFAOYSA-N 499.571 2.808 0 40 JFAB CCOc1ccc(OCC)c(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)c1 18013322 GQEVOBAGCWHWIK-UHFFFAOYSA-N 490.578 2.792 0 40 JFAB CCc1ccc(NC(=O)C(=O)NCCN2CCN(Cc3ccc(Br)cc3)CC2)cc1 19817664 MVNKTFDTNNCKRQ-UHFFFAOYSA-N 473.415 2.884 0 40 JFAB Cn1c(=O)c2ccccc2n2c(CN3C(=O)N[C@@](C)(c4ccc5ccccc5c4)C3=O)nnc12 21991903 QUAAWMYHHRDSKP-VWLOTQADSA-N 452.474 2.702 0 40 JFAB COc1ccc([C@@H](CNC(=O)Cn2c(S)nnc2-c2cccc(C)c2)N2CCOCC2)cc1OC 22703001 JGRXMSQVTCWDSP-HXUWFJFHSA-N 497.621 2.749 0 40 JFAB CC(C)c1ccc(NC(=O)CSc2nc(=O)n(CCN3CCOCC3)c3c2CCC3)cc1 22908898 LTRYSOWZPROMPF-UHFFFAOYSA-N 456.612 2.918 0 40 JFAB CSc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCCN3CCN(C)CC3)cc2)cc1 22934718 FDRYIPOHCVCCFT-UHFFFAOYSA-N 476.668 2.601 0 40 JFAB O=C(CCCNc1ncccn1)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 32926129 HOGYSAXATYAMIA-UHFFFAOYSA-N 458.371 2.509 0 40 JFAB CN(CC(=O)N1CC[C@H](Nc2ccccc2)C1)S(=O)(=O)c1ccc(Br)cc1 58282024 QDVSRZSRCVSNTO-KRWDZBQOSA-N 452.374 2.783 0 40 JFAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(S(N)(=O)=O)c3)nc3ccccc3c2=O)nc1 62467872 RVWYFHQITFTREJ-UHFFFAOYSA-N 495.586 2.776 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)O[C@H](C)C(=O)N[C@@H]3CCCC[C@@H]3C)c2)C[C@H](C)O1 108320951 KDJUOWMZZHQAEX-ARWBCWGVSA-N 466.600 2.725 0 40 JFAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 222393230 JQJDLMOEGQVSFM-HSZRJFAPSA-N 488.654 2.940 0 40 JFAB CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 222939694 RTEZETBCHLULBU-OAQYLSRUSA-N 485.606 2.596 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 225194626 GKTPSXCBQSMOIB-MRXNPFEDSA-N 451.976 2.578 0 40 JFAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 225590486 CXXPRAKBZMXZPL-KRWDZBQOSA-N 489.569 2.692 0 40 JFAB COC(=O)c1c(NC(=O)CN(C)S(=O)(=O)c2ccc(OC)c(OC)c2)sc2c1CCCC2 225710180 NMYDQCGKJDVPNB-UHFFFAOYSA-N 482.580 2.690 0 40 JFAB COc1cccc(CN(C(=O)CN(c2ccccc2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)c1 260801866 QOYSZHMSNLVODZ-LJQANCHMSA-N 487.622 2.937 0 40 JFAB COc1ccc(N(CC(=O)Nc2cc(OC)c(Cl)cc2OC)S(C)(=O)=O)c(OC)c1 408617765 JKTGAEKCZAYYJN-UHFFFAOYSA-N 458.920 2.779 0 40 JFAB COC(=O)c1cc(NC(=O)[C@@H](C)N(c2cc(C)cc(C)c2)S(C)(=O)=O)cc(C(=O)OC)c1 408629631 FKGKTRKSVGIEPK-OAHLLOKOSA-N 462.524 2.670 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccc(Cl)cc43)c(=O)n2[C@H]1c1cccs1 409109558 HERUQFHJECSKOV-HMNTXPNISA-N 485.974 2.836 0 40 JFAB C[C@H]1Cc2ccccc2N1C1CCN(C(=O)NCc2ccc([C@]3(C)NC(=O)NC3=O)cc2)CC1 590872247 YLRPAFDNYZLIEJ-QLXKLKPCSA-N 461.566 2.866 0 40 JFAB O=C(CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1)NCC1CCCCC1 1889065080 WZTYOXAPZNRIJS-UHFFFAOYSA-N 462.594 2.750 0 40 JFAB CC(C)(C)NC(=O)[C@@H]1N(c2cccnc2)C(=O)[C@@H]2[C@@H](C(=O)Nc3ccccc3F)[C@@]3(C)C=C[C@]21O3 1380910 JSWKVDFMYAQIAI-NRUSOEPOSA-N 478.524 2.819 0 40 JFAB CSCC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ccccc1 3289630 RIGWUVFMFDZJED-QGZVFWFLSA-N 456.973 2.922 0 40 JFAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)NCc2ccccc2F)C(C)C)c1 3383502 UJROZRUQFJHDDF-NRFANRHFSA-N 463.575 2.927 0 40 JFAB CCOc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](CC)C(=O)NC1CCCC1 6631809 PMLZNKIAQLXVPC-AWEZNQCLSA-N 459.572 2.707 0 40 JFAB COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cccc4)cc3)CC2)c1 8719007 KOWUCRSLNNROOJ-UHFFFAOYSA-N 455.536 2.641 0 40 JFAB CCOc1cc2c(cc1NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCOCC1)O[C@@H](C)C2 8724030 NNFNLPSOJLJEAJ-INIZCTEOSA-N 489.594 2.748 0 40 JFAB COc1cc(C(=O)N[C@@]2(C(F)(F)F)NC(=O)N(CC3CCCCC3)C2=O)cc(OC)c1OC 9184944 KHCZOHDUCWVOCD-HXUWFJFHSA-N 473.448 2.833 0 40 JFAB O=C(Cn1cnc2ccccc2c1=O)N1CCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1 9253702 MBTTYUFIIBNHSL-UHFFFAOYSA-N 494.617 2.977 0 40 JFAB CC(C)(C)N1C(=O)NC(=O)[C@@]2(Cc3ccccc3N3CCN(c4ccccc4F)C[C@@H]32)C1=O 9429409 WAYVESFLRNAGLK-NLFFAJNJSA-N 450.514 2.940 0 40 JFAB CCOc1cc(C(=O)OCC(=O)Nc2ccc3c(c2)CCC3)ccc1OCC(=O)N1CCOCC1 9582859 NEFKTSSUZIIVFH-UHFFFAOYSA-N 482.533 2.607 0 40 JFAB CCNC(=O)NC(=O)CSc1nnc(COc2ccc(OC)cc2)n1-c1ccccc1F 9631958 XMFXQNDTTNTCSK-UHFFFAOYSA-N 459.503 2.932 0 40 JFAB Cc1cccc(-c2nnc(SCC(=O)c3c(N)n(C4CC4)c(=O)[nH]c3=O)n2Cc2ccco2)c1 9713609 VGAROGVMVAUEMR-UHFFFAOYSA-N 478.534 2.637 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(C(=O)CN(Cc3ccco3)Cc3cccs3)CC2)cc1 9721582 BZOKSHQHLKBMRK-UHFFFAOYSA-N 489.619 2.885 0 40 JFAB O=C(NCC[C@@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1)C(=O)NCc1ccccc1Cl 9744459 YYXNYFWMCWPOMZ-SFHVURJKSA-N 481.977 2.845 0 40 JFAB CC1CCC2(CC1)NC(=O)N(NC(=O)c1cccc(S(=O)(=O)N3CCc4ccccc43)c1)C2=O 9951104 AZQWBQNPQPGHIU-UHFFFAOYSA-N 482.562 2.584 0 40 JFAB COC(=O)C1=C(CS(=O)(=O)c2ccc(OC)c(Cl)c2)NC(=O)N[C@H]1c1ccccc1 10273339 BEYMCZJGHRVIFN-SFHVURJKSA-N 450.900 2.604 0 40 JFAB COc1ccccc1Nc1nc(N)nc(COC(=O)Cc2cc(Cl)c3c(c2)OCCO3)n1 10738222 JGWMXZAWDGNZIQ-UHFFFAOYSA-N 457.874 2.917 0 40 JFAB CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)c3ccc(S(C)(=O)=O)cc3)CC2)c1 10967139 NKUFWHFHHSXSGD-INIZCTEOSA-N 492.619 2.571 0 40 JFAB O=C(C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)NCCCN1C(=O)NC2(CCCC2)C1=O 11065400 KVEFCAVATNHJMM-OAHLLOKOSA-N 484.500 2.879 0 40 JFAB O=C(NC1CC1)[C@H](c1ccc(F)cc1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 12746246 FYXBBDWHSLVAKE-FQEVSTJZSA-N 451.951 2.805 0 40 JFAB C[C@H](C(=O)Nc1cccc(Br)c1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 12781375 SOQZIUDMOFOBCX-MRXNPFEDSA-N 466.401 2.924 0 40 JFAB CC(=O)N1CCC(NC(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)CC1 12918354 RWDPDJDDYMSZRJ-UHFFFAOYSA-N 462.399 2.521 0 40 JFAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccco3)C2=O)cc1 12921030 JDRIWLFCNAHAAM-DEOSSOPVSA-N 496.545 2.506 0 40 JFAB O=C(NC1CC1)[C@@H](c1ccccc1)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 12999507 ZOPLSLHRFQAUCU-HXUWFJFHSA-N 478.412 2.775 0 40 JFAB C[C@@H]1CCc2sc(C(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)cc2C1 13126037 NEANJJLMAGLYGJ-OAHLLOKOSA-N 462.593 2.791 0 40 JFAB O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(C[C@H](O)COCc2ccccc2)CC1 13131556 IPGUCOALZBVRII-IBGZPJMESA-N 458.502 2.589 0 40 JFAB CN(CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)C(=O)/C=C/c1ccc(F)cc1 13133667 ZPIJBPDGGWLLON-RUDMXATFSA-N 495.960 2.610 0 40 JFAB CCc1nnc(NC(=O)CSc2nnc(CCNC(=O)c3ccccc3F)n2CC)s1 13956127 YKXJTTJRIKXKNR-UHFFFAOYSA-N 463.564 2.554 0 40 JFAB O=c1c([C@@H](c2ccc3c(c2)OCO3)c2c(O)nc3ncccc3c2O)c(O)[nH]c2ncccc12 16430844 DNPNCLVGCVXSQE-UHFFFAOYSA-N 456.414 2.892 0 40 JFAB COc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3cccc(C(C)=O)c3)nc2O)cc1 16890811 MCYRMUGIKQJHDL-UHFFFAOYSA-N 473.532 2.957 0 40 JFAB CCCN(C(=O)CSc1ccc(F)c(F)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 17982674 VOWPAOLOILIQQK-UHFFFAOYSA-N 460.506 2.981 0 40 JFAB COc1ccc(NC(C)=O)cc1NC(=O)CN1C(=O)N[C@@](C)(c2ccccc2Br)C1=O 18417306 WJBRGUGERMPZJG-NRFANRHFSA-N 489.326 2.822 0 40 JFAB CCCCNC(=O)c1ccccc1NC(=O)c1ccc(CS(=O)(=O)N2CCOCC2)cc1 20048522 VPGWBLDQTCVBTF-UHFFFAOYSA-N 459.568 2.631 0 40 JFAB COc1ccc(CNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)c(OC)c1OC 20106398 OBLPKIBEIJKJSS-UHFFFAOYSA-N 462.568 2.571 0 40 JFAB O=C(NCCCN1CCCCC1)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1 20459436 DQSZLJIQTWNLLX-UHFFFAOYSA-N 486.476 2.983 0 40 JFAB CCCCn1c(SCC(=O)NCCOC)nc2cc(S(=O)(=O)N(CC)CC)ccc21 20853338 JASUCPUYRLPBRH-UHFFFAOYSA-N 456.634 2.722 0 40 JFAB CCOC(=O)N1CCN([C@H](c2cc(OC)c(OC)c(OC)c2)c2sc3nc(C)nn3c2O)CC1 23158030 NRPCOUGTVBODMQ-QGZVFWFLSA-N 491.570 2.694 0 40 JFAB O=C([C@H]1CCCN1C1=NS(=O)(=O)c2ccccc21)N1CCN(Cc2nc3ccccc3s2)CC1 23995334 KPHCZAFJKWVKAI-LJQANCHMSA-N 495.630 2.554 0 40 JFAB Cc1ccc(C(=O)N[C@H](C(=O)N2CCN(Cc3nc(O)c4sccc4n3)CC2)C(C)C)cc1 24528116 VTVSQGGNXBDOFC-FQEVSTJZSA-N 467.595 2.804 0 40 JFAB CCOC(=O)C1=C(C)N([C@H]2CCS(=O)(=O)C2)C(=O)N[C@H]1c1cccc(Br)c1 24985537 OTPPXGFIVKUAHY-HOCLYGCPSA-N 457.346 2.540 0 40 JFAB NC(=O)CCN(C(=O)COC(=O)c1cc(-c2ccc(Br)cc2)n[nH]1)c1ccccc1 30511597 SMWQKSKLFLGYBL-UHFFFAOYSA-N 471.311 2.905 0 40 JFAB Cc1cccc(C(=O)N[C@H](CCS(C)(=O)=O)C(=O)NCc2c(C)nn(-c3ccccc3)c2C)c1 32768932 TUKIYDPKKQKKOP-HSZRJFAPSA-N 482.606 2.647 0 40 JFAB CC[C@H](C)N(C(=O)CN1C(=O)N[C@](C)(c2ccc(C(C)(C)C)cc2)C1=O)[C@@H]1CCS(=O)(=O)C1 34896201 GCGXDDSCSZNIEQ-LSRZYVKLSA-N 477.627 2.565 0 40 JFAB O=C(Cn1nc(-c2ccc(Cl)cc2)ccc1=O)N(c1ccccc1)[C@@H]1C=CS(=O)(=O)C1 40267750 LZXRWSJSIFLXOA-LJQANCHMSA-N 455.923 2.908 0 40 JFAB C[C@@H]1[C@@H](NC(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)CCC[C@H]1C 108841635 XVTKPDRTPMVUTO-GUXCAODWSA-N 454.564 2.711 0 40 JFAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Br)c(O)c(OC)c3)C2=O)o1 109614915 GTOWXCHQPHKHPV-SDQBBNPISA-N 451.229 2.636 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O 223086073 ZYJGDKWQSJPPMF-QFIPXVFZSA-N 473.595 2.517 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O 223234041 GGRBJMIQJXOPAU-FQEVSTJZSA-N 493.601 2.934 0 40 JFAB COc1cc(C)c(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1C(C)C 224246270 YTVZGESUULBLBB-UHFFFAOYSA-N 468.597 2.949 0 40 JFAB COc1cccc(-c2noc(CN(C)C(=O)CN(C)S(=O)(=O)c3ccc(Cl)cc3)n2)c1 225586863 AZFKTAGHVGYSKS-UHFFFAOYSA-N 464.931 2.678 0 40 JFAB CN1CCN(C(=O)C[C@H]2CN(C(=O)CN(C)C3CCCC3)CC[C@@H]2Oc2ccc(Cl)cc2)CC1 257299939 RSGICXGDKWTNKO-RDPSFJRHSA-N 491.076 2.974 0 40 JFAB CCc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NC[C@@H]4CCCO4)CC3=O)cc2)cc1 408615795 SHQQJDGOBLBVIY-CVDCTZTESA-N 465.550 2.915 0 40 JFAB COC(=O)c1ccc(NC(=O)COC(=O)CCCCCN2C(=O)c3ccccc3C2=O)cc1 408665275 RHDKVOFIWHODCQ-UHFFFAOYSA-N 452.463 2.812 0 40 JFAB CCCCOC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCOCC3)c2)cc1 408693106 HJEUIOJEKJQYDS-UHFFFAOYSA-N 476.551 2.925 0 40 JFAB CCN(CC)C(=O)c1ccccc1NC(=O)[C@H](C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 408703440 GAJZAFDQIGTJBM-INIZCTEOSA-N 475.567 2.733 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)o3)c(=O)n2[C@@H]1c1ccc(C)cc1 408834083 VAWGVXNXTUQARA-DILWRCETSA-N 451.548 2.766 0 40 JFAB COC(=O)CN1C(=S)N(c2ccc(OC)cc2)C(=O)/C1=C/c1cc(OC)c(OC)c(OC)c1 409059008 QFZDIICAGSQMIP-YVLHZVERSA-N 472.519 2.869 0 40 JFAB CC(=O)N[C@H]1CC2(CCN(C(=O)Cn3c4c(c5cc(F)ccc53)CCCC4)CC2)OC[C@]1(C)O 585267196 IJFCZRWEQCKYSU-ZCYQVOJMSA-N 471.573 2.696 0 40 JFAB COc1cc(CN2CC[C@H](O)[C@@](O)(COc3cccc(C)c3)C2)ccc1OCCn1cccn1 585281654 NZQVEPCXOWHKIG-UIOOFZCWSA-N 467.566 2.656 0 40 JFAB O=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)N1C[C@@H]2C[C@H](C1)CN1C(=O)CCC[C@H]21 604405340 ZJIBLKPFXIOJKK-DGYXAIABSA-N 484.556 2.661 0 40 JFAB biogenic CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC)c(=O)n2[C@@H]1c1ccccc1OC 1212538 BZHDALDWPLCLMO-FBHQFGEZSA-N 464.543 2.816 0 40 JFAB COc1cc(OC)c(S(=O)(=O)NCc2ccccc2)cc1S(=O)(=O)NCc1ccccc1 1426080 FJNAWXCVLSOYHS-UHFFFAOYSA-N 476.576 2.661 0 40 JFAB Cc1cc(O[C@H](C)C(=O)NCC(=O)N2CC[C@]3(O)CCCC[C@@H]3C2)c2c3c(c(=O)oc2c1)CCC3 2110023 IBWBZJFXIOHSRC-KMVLGAPJSA-N 482.577 2.627 0 40 JFAB biogenic COc1ccc(C(=O)OCCNC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)cc1OC 3203390 XYZXZVSYPJOICH-UHFFFAOYSA-N 495.509 2.668 0 40 JFAB Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1I 3525057 ZMHHFLCUTJEQBL-UHFFFAOYSA-N 486.331 2.873 0 40 JFAB O=C(O)CN1C(=O)[C@@H]2[C@@H](C1=O)C1(Br)c3ccccc3C2(Br)c2ccccc21 4173609 PLZFXMBGFOLMTF-MVYVIFSASA-N 491.135 2.976 0 40 JFAB CCOCCCN(C(=O)Cn1nnc(-c2ccc(C)o2)n1)[C@H](C(=O)NC1CCCC1)c1ccco1 6600085 SGQUHUKUFYQIJZ-QFIPXVFZSA-N 484.557 2.890 0 40 JFAB Nc1nc(O)c(CCCNc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)c(-c2ccccc2)n1 8616328 JNHCEXJDMMDIAN-IBGZPJMESA-N 493.520 2.524 0 40 JFAB CSCC[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)Nc1cccc(C)c1 8694064 CXHJGNHZSHQTQP-OAQYLSRUSA-N 491.635 2.506 0 40 JFAB CCN(C(=O)Cn1cnc2cc(-c3ccc(Cl)cc3)sc2c1=O)[C@@H]1CCS(=O)(=O)C1 9003962 DAXTUOYEZAOJBX-OAHLLOKOSA-N 465.984 2.814 0 40 JFAB Cc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)NCc2nc(-c3ccc(Cl)cc3)no2)cc1 9128666 OFSUHOHGZPDRBB-KRWDZBQOSA-N 474.926 2.695 0 40 JFAB CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N1CCN(c2ccccc2Cl)CC1 9466829 LTPXZWGJJXIQRC-QFIPXVFZSA-N 494.013 2.763 0 40 JFAB COc1ccc(C(=O)NCC(=O)OCC(=O)Nc2ccccc2C(=O)c2ccccc2)cc1OC 9689810 NXUDTZXGWGNYBM-UHFFFAOYSA-N 476.485 2.847 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1 9714591 IBUWOJUUBDSMJP-UHFFFAOYSA-N 476.599 2.954 0 40 JFAB COc1cc2c(cc1OC)CN(C(=O)c1ccc(OC)c(S(=O)(=O)N3CCCC3)c1)CC2 9730325 CZEZEZYPFBKZBU-UHFFFAOYSA-N 460.552 2.695 0 40 JFAB C[C@H]1Cc2cc(S(=O)(=O)N3CCOCC3)ccc2N1S(=O)(=O)c1ccc(Cl)cc1 10119313 XBCIMBODQAREIZ-AWEZNQCLSA-N 456.973 2.501 0 40 JFAB COc1ccc(-c2cc(COC(=O)c3cccc(S(=O)(=O)N4CCN(C(C)=O)CC4)c3)on2)cc1 11386632 VERCTEWKNXLWBS-UHFFFAOYSA-N 499.545 2.560 0 40 JFAB Cn1c(=O)c2c(SCC(=O)Nc3ccc(F)cc3F)nc(-c3cccs3)nc2n(C)c1=O 11758307 ZCPUADGJRLKQPD-UHFFFAOYSA-N 475.502 2.765 0 40 JFAB CCc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cc(OC)nc(OC)n3)cc2)cc1 11851896 VQGZEIJKDYKJGZ-UHFFFAOYSA-N 478.552 2.658 0 40 JFAB C[C@@H](Oc1ccc2c3c(c(=O)oc2c1)CCCC3)C(=O)NCC(=O)N1CC[C@@]2(O)CCCC[C@@H]2C1 11867056 KQQXTKGPLZUWRC-URAKLDTCSA-N 482.577 2.709 0 40 JFAB COCCNC(=O)[C@H](c1ccc(F)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(C)c1C 12467249 AMRIYUAGZMSSMB-FQEVSTJZSA-N 499.568 2.731 0 40 JFAB C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)N[C@@H](c3cccc(F)c3)c3nccn3C)cc2)C[C@@H](C)O1 12629740 UVGVJDJXLMKSHT-YVHKJVDXSA-N 486.569 2.877 0 40 JFAB CC(C)[C@@H](NC(=O)C1CCCCC1)C(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 12748724 UHEWOYVCITZUHN-HXUWFJFHSA-N 470.035 2.894 0 40 JFAB Cc1ccc(NC(=O)CSc2cnc3ccccc3n2)cc1S(=O)(=O)N1CCOCC1 12761655 ZBQDHPGUUSZQIG-UHFFFAOYSA-N 458.565 2.690 0 40 JFAB COc1ccc([C@@H]2CCCN2CC(=O)N2CCN(CC(=O)Nc3cccc(F)c3)CC2)c(OC)c1 12786309 YZDGOUMZYZJKKC-QHCPKHFHSA-N 484.572 2.763 0 40 JFAB COc1ccc(Cl)cc1C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 12986367 VDQAOVDVGLUSEP-UHFFFAOYSA-N 466.943 2.657 0 40 JFAB CCOc1ccc(OCC)c(S(=O)(=O)N2CCN(c3ccc(-n4nc(C)cc4C)nn3)CC2)c1 13009478 DESDVWVHFABCPX-UHFFFAOYSA-N 486.598 2.587 0 40 JFAB CCc1cc2c(CN3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)cc(=O)oc2cc1O 13037727 QZSGMGDHZSBSKA-HSZRJFAPSA-N 450.491 2.545 0 40 JFAB CN(CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)C(=O)c1cc2ccccc2o1 13129651 FNNXQIWEXHHNCT-UHFFFAOYSA-N 491.953 2.818 0 40 JFAB CCS(=O)(=O)Nc1ccc(-c2nnc(SCC(=O)NCc3ccc4c(c3)OCO4)o2)cc1 13496141 LGOIAQYCLVDANZ-UHFFFAOYSA-N 476.536 2.635 0 40 JFAB CCC[C@@H](C(=O)NC[C@@H]1CCCO1)N(C(=O)CNS(=O)(=O)c1ccc(F)cc1)c1ccccc1 13503133 LLCLHKYNIXGKCJ-UNMCSNQZSA-N 491.585 2.601 0 40 JFAB CCOC(=O)c1ccc(N(CC(=O)NC2CCCCC2)C(=O)CNC(=O)c2ccco2)cc1 13508243 YZSHWZNKFNHCRN-UHFFFAOYSA-N 455.511 2.668 0 40 JFAB CCOC(=O)c1cccc(NC(=O)[C@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c1C 13613692 ZTMSDZHQYHUNKT-HNNXBMFYSA-N 462.524 2.736 0 40 JFAB CCn1c(SCC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)nnc1-c1ccc(OC)cc1 13943487 LMSAGKMHWICZFL-UHFFFAOYSA-N 452.540 2.895 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccsc3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC 14077845 RLEKSHMHTOKPOD-JZVSFUAJSA-N 470.572 2.877 0 40 JFAB CCOC(=O)c1sc2cccc(F)c2c1COC(=O)CCn1cnc2c(cnn2C)c1=O 14147984 KKNIQRDGTMUSAX-UHFFFAOYSA-N 458.471 2.794 0 40 JFAB O=C(CCCSc1nc2ccccc2s1)OCC(=O)N(C1CC1)[C@H]1CCS(=O)(=O)C1 14180431 CGRUTHCMWFCUFX-HNNXBMFYSA-N 468.622 2.890 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NC[C@H](c3ccco3)N3CCCC3)C2)cc1 14254435 ITTIWIKMQXEHGY-WIYYLYMNSA-N 461.584 2.642 0 40 JFAB C[C@@H](C(=O)NC(c1ccccc1)c1ccccc1)N1CCN(c2ncnc3c2cnn3C)CC1 14856535 BRFPJQKHFYNZPM-IBGZPJMESA-N 455.566 2.780 0 40 JFAB O=S(=O)(Cc1ccccc1)N1CCC(c2nc(O)c3nnn(Cc4ccccc4)c3n2)CC1 15987571 DQYKMCCBFCXIEP-UHFFFAOYSA-N 464.551 2.685 0 40 JFAB O=C(COc1ccccc1)NC(=S)Nc1ccc(I)cc1C(=O)O 16490661 MSMDHEJISHIXFG-UHFFFAOYSA-N 456.261 2.881 0 40 JFAB C[C@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)OCC(=O)NC13CC4CC(CC(C4)C1)C3)C2=O 21973379 XOLUDADACUJAKF-JRJHLRKTSA-N 459.587 2.751 0 40 JFAB Cc1ccc(-n2c(S[C@H](C)C(=O)N(C)[C@@H]3CCS(=O)(=O)C3)nc3ccccc3c2=O)cc1F 24713182 KQUXXTDDOJZZLZ-NVXWUHKLSA-N 489.594 2.959 0 40 JFAB O=C([C@H]1CC(=O)N(c2cccc(Br)c2)C1)N1CC(c2nc(-c3ccncc3)no2)C1 49032017 NZMPKWODERFYKS-AWEZNQCLSA-N 468.311 2.873 0 40 JFAB CCn1cc(C(=O)n2nc(C)cc2C)c(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)n1 67197371 NNFHYAWIVIUHIO-UHFFFAOYSA-N 476.990 2.569 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(C)ccc3n2CC(=O)OC)cc1 100876000 MNGBZDIFEROHKZ-FCQUAONHSA-N 475.592 2.956 0 40 JFAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)NCc3ccc(-n4ccnc4)cc3)s2)c1 223516694 NUTZYOORPYBUCT-UHFFFAOYSA-N 454.537 2.763 0 40 JFAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 224135469 COPBAYNMFRQPIT-NRFANRHFSA-N 483.590 2.697 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 224163992 DSZVNWJAEJFMIO-OAQYLSRUSA-N 481.565 2.983 0 40 JFAB COc1ccc(S(=O)(=O)NCc2ccc(CN3CCOCC3)cc2)cc1C(=O)N1CCCCC1 224560420 UHAVPIHFSORCER-UHFFFAOYSA-N 487.622 2.632 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 224753857 MXRNCTVZBGIZDW-LJQANCHMSA-N 475.611 2.713 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)Nc1ccc(N2CCOCC2)cc1 225016905 GGIUNAFUTVSJLI-UHFFFAOYSA-N 473.595 2.888 0 40 JFAB NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2cc(-c3ccc(C=O)o3)ccc2Cl)cc1 408600159 WBCMDRQRZYXFQM-UHFFFAOYSA-N 462.867 2.855 0 40 JFAB CS(=O)(=O)N(CC(=O)N1CCN(c2ccccc2)CC1)Cc1ccc(Br)cc1 408620024 IUYVUIPMLZZSGN-UHFFFAOYSA-N 466.401 2.560 0 40 JFAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(CC)CC3)c(C)c2)cc1 408674837 JMJHVJCKYQLCNA-UHFFFAOYSA-N 461.584 2.737 0 40 JFAB CN1CC[C@H](C(=O)N2CCO[C@@](COc3ccc(F)cc3)(CC(=O)N(C)Cc3ccccc3)C2)C1 585284857 JTODAIYISDQEIV-CUNXSJBXSA-N 483.584 2.803 0 40 JFAB O=C(c1ccccc1)N1CCCCC2(CCN(Cc3ccccn3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1 643580866 WDRJWGIGLMIDHN-LOSJGSFVSA-N 495.620 2.645 0 40 JFAB Cc1cccc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(F)cc2)c1C 798878 XTQLTIVUZWPFRC-UHFFFAOYSA-N 481.553 2.969 0 40 JFAB COc1ccc(C(=O)Nc2cccc(Br)c2)cc1S(=O)(=O)N1CCOCC1 990807 YJRNLBCZNSJLQB-UHFFFAOYSA-N 455.330 2.731 0 40 JFAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)NCc2cccs2)C(C)C)c1 2621674 IFBWNZACQSKCKS-IBGZPJMESA-N 451.614 2.849 0 40 JFAB CC(C)[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)OCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 2654818 FWKRSJGBRNVVHC-DEOSSOPVSA-N 474.517 2.875 0 40 JFAB Cc1ccc(NC(=O)COC(=O)CNS(=O)(=O)c2ccccc2Br)c(Cl)c1 8823953 IJZFWLMZIBIAPW-UHFFFAOYSA-N 475.748 2.871 0 40 JFAB CCn1c(C)cc2c(c1=O)[C@@]1(C(=O)N(Cc3ccc(F)cc3)c3ccccc31)C(C(=O)OC)=C(N)O2 9189947 DGWDSBHMWRMILK-HHHXNRCGSA-N 489.503 2.884 0 40 JFAB CC(=O)Nc1nc(SCC(=O)Nc2nc(C)cs2)[nH]c(=O)c1NC(=O)c1cccs1 9518281 JSBOMWAJEBSJNY-UHFFFAOYSA-N 464.554 2.538 0 40 JFAB Cc1c(NS(=O)(=O)c2cc(Cl)cc(C(=O)NC3CC3)c2)c(=O)n(-c2ccccc2)n1C 9591086 VDTIJERXDQYQHC-UHFFFAOYSA-N 460.943 2.831 0 40 JFAB COc1ccc(CN(CC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)C2CC2)cc1 9645640 BHJCFZXLVYRKTJ-UHFFFAOYSA-N 484.043 2.908 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CSc3ccc4c(c3)OCCO4)CC2)c1 9669906 BECYNUMHPLHCES-UHFFFAOYSA-N 462.593 2.700 0 40 JFAB COc1ccc2cc([C@@]3(C)NC(=O)N(CC(=O)N4CC(=O)Nc5ccccc54)C3=O)ccc2c1 9691393 PYZUIHGAHHRPLW-RUZDIDTESA-N 458.474 2.601 0 40 JFAB O=C([C@H]1CN(C(=O)Cn2c(C(F)(F)F)nc3ccccc32)c2ccccc2O1)N1CCOCC1 9714981 VPKCGZGXUBDQSG-LJQANCHMSA-N 474.439 2.708 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)CN2C(=O)NC3(CCCCCCC3)C2=O)c1 9822993 QDWGLCFQIAGREB-UHFFFAOYSA-N 478.615 2.999 0 40 JFAB Cc1nc(-c2ccc(F)cc2)sc1C(=O)OCC(=O)Nc1ccc2[nH]c(=O)c(=O)[nH]c2c1 11018776 HSDAWDRDHNKSDM-UHFFFAOYSA-N 454.439 2.583 0 40 JFAB C=C1c2ccccc2C(=O)N1CCC(=O)OCC(=O)N1CCN(c2ccc(C(C)=O)cc2F)CC1 12060782 IORGDOSDZBSZPB-UHFFFAOYSA-N 479.508 2.737 0 40 JFAB COc1ccc(-n2c3c(c(=O)[nH]c2=O)[C@](NC(=O)CCC2CCCCC2)(C(F)(F)F)C(=O)N3)cc1 12371057 VBDAGBKOHCEOLX-JOCHJYFZSA-N 494.470 2.721 0 40 JFAB CC(C)c1ccc(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 12650237 BYKQCAOTYURXOO-UHFFFAOYSA-N 474.579 2.945 0 40 JFAB Cc1nn(-c2ccccc2)c(C)c1CNC(=O)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21 14231460 FECQOTPVGFPEOL-NRFANRHFSA-N 463.563 2.719 0 40 JFAB Cc1ccc(NC(=O)CN2CCN(C(=O)c3nn(-c4ccccc4Cl)c(C)cc3=O)CC2)cc1 14252273 GLIZBJWMYLSEMS-UHFFFAOYSA-N 479.968 2.899 0 40 JFAB COc1cc2c(cc1OC)CN(C(=O)[C@H]1CCCN(S(=O)(=O)c3ccc(F)cc3)C1)CC2 14890915 AIIYQIMFRIRGOF-KRWDZBQOSA-N 462.543 2.829 0 40 JFAB CC(=O)Nc1nc(SCC(=O)NCc2ccc(F)cc2)[nH]c(=O)c1NC(=O)c1cccs1 15962517 FBUXMBPZQPDFQH-UHFFFAOYSA-N 475.527 2.590 0 40 JFAB CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)O[C@@H](C)C(=O)c1[nH]c(C)c(C(C)=O)c1C 16824054 RLWLSJFSYJAFKM-LPHOPBHVSA-N 460.552 2.725 0 40 JFAB COc1ccc(C(=O)/N=c2\sn(-c3ccc(C(N)=O)cc3)nc2C(=O)NC2CCCCC2)cc1 16956917 YVONHXQFVUDGOF-PNHLSOANSA-N 479.562 2.845 0 40 JFAB COc1ccc([C@H]2C(C(N)=O)=C(C)Nc3nc(-c4cc(OC)c(OC)c(OC)c4)nn32)cc1OC 17243378 VCYDMHOWBGFDRK-FQEVSTJZSA-N 481.509 2.762 0 40 JFAB CCc1noc(C)c1C(=O)N(Cc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 19168866 OSDUZUSVWUNJQS-UHFFFAOYSA-N 459.506 2.873 0 40 JFAB COc1ccc(NC(=O)Cn2c(=O)c3c(C)cc(C)nc3n(-c3ccccc3OC)c2=O)cc1OC 20353606 PRXOFZOWEJVDLE-UHFFFAOYSA-N 490.516 2.829 0 40 JFAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3cccc(OC)c3)CC2)N[C@H]1c1ccc(C)cc1 20674547 QLIABDGPLYWBSH-VXKWHMMOSA-N 450.539 2.532 0 40 JFAB O=C(O)[C@H](c1c(-c2ccccc2)[nH]c2ccccc12)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 20676385 YCAMCBNYLMYSAY-MBSDFSHPSA-N 453.564 2.765 0 40 JFAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3cccc(OC)c3)CC2)N[C@H]1c1cccc(C)c1 20801504 QOHXVTJRSRTMHP-VXKWHMMOSA-N 450.539 2.532 0 40 JFAB COc1ccccc1C(=O)N[C@H](C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)C(C)C 20902263 QWWUYXYZHNABBV-QHCPKHFHSA-N 453.539 2.523 0 40 JFAB O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)Nc1ccc(Oc2ccccc2)cc1 22229198 VRPHAKRNPFKTPA-UHFFFAOYSA-N 495.557 2.755 0 40 JFAB CCCn1c(SCC(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)nc2cc(Cl)ccc21 22744884 GODVWIIHQSRSLV-INIZCTEOSA-N 471.048 2.523 0 40 JFAB O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 23508387 XLCCNPUJCMOLEU-UHFFFAOYSA-N 498.527 2.976 0 40 JFAB CC1(C)[C@]2(C)CC[C@@]1(C(=O)NCCCCCNC(=O)[C@]13CC[C@](C)(C(=O)O1)C3(C)C)OC2=O 33931401 SEFPLPMHIMRHQU-NGSHPTGOSA-N 462.587 2.633 0 40 JFAB O=C(NCCc1ccccc1)C(=O)NC[C@@H](c1ccco1)N1CCN(c2ccccc2F)CC1 56945857 CDEIPNBCZVWBCM-QHCPKHFHSA-N 464.541 2.757 0 40 JFAB COc1cccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccccc3OC)c2=O)c1 57426812 NNTKUNZIEPAFIQ-UHFFFAOYSA-N 451.504 2.929 0 40 JFAB COc1ccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3cc(OC)ccc3OC)c2=O)cc1 67694781 ZGSDYYAMDZCGTK-UHFFFAOYSA-N 481.530 2.938 0 40 JFAB COc1ccc(CCN2C(=O)N[C@@H](CCC(=O)N3CCc4ccccc4C3)C2=O)cc1OC 85875925 UUNALQIHQNAFOU-FQEVSTJZSA-N 451.523 2.532 0 40 JFAB biogenic Cc1ccc(/C=C2/SC(=O)N(CCNC(=O)CNC(=O)c3ccc(F)cc3F)C2=O)cc1 96867729 DMFZYDPUZHWONB-VCHYOVAHSA-N 459.474 2.856 0 40 JFAB C[C@H](NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)CC1)C(=O)N1CCCCC1 101488366 WKWUSGPKIORCPV-OKZBNKHCSA-N 470.035 2.942 0 40 JFAB Cc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)OCC(=O)N[C@@H]5CCS(=O)(=O)C5)(C4)C2)C3)cc1C 101920385 YONNPTVQTCDHRZ-CRIBNXGASA-N 459.608 2.988 0 40 JFAB C[C@H]1C[C@@H](C)CN(c2nnc(S[C@H](C)C(=O)N(C)[C@@H]3CCS(=O)(=O)C3)n2Cc2ccco2)C1 105559963 ZPVQTYSSCUXGIV-XMTFNYHQSA-N 495.671 2.528 0 40 JFAB COc1ccc(OC)c(S(=O)(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)Cc2ccccc2)c1 109004465 LOBFZISXBVXRDZ-UHFFFAOYSA-N 498.557 2.940 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(C)(=O)=O 223123475 LLZDXZBERKCBCB-GOSISDBHSA-N 469.966 2.799 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 223213550 RHCGPSGLLGHZML-FQEVSTJZSA-N 463.575 2.762 0 40 JFAB Cc1cccc(N(CCCC(=O)NCc2ccc(CN3CCOCC3)cc2)S(C)(=O)=O)c1C 224581962 OJEOMZYVSMFYBQ-UHFFFAOYSA-N 473.639 2.998 0 40 JFAB COc1cc(CN(C)C(=O)CN(C)S(=O)(=O)c2c(C)cc(C)cc2C)cc(OC)c1OC 226037380 XQBUPSBVEHZNEC-UHFFFAOYSA-N 464.584 2.917 0 40 JFAB COc1ccc(Cl)cc1S(=O)(=O)N(C)CC(=O)Nc1ccc(CC(=O)N2CCCC2)cc1 226066168 UXZVRDQDVZYJTH-UHFFFAOYSA-N 479.986 2.773 0 40 JFAB Cc1cc(NC(=O)[C@@H]2[C@@H]3C(=O)N(c4cccc(F)c4)[C@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@@]2(C)O4)no1 245229652 CLWRQBMHDCACBI-NNYDRHDLSA-N 482.512 2.721 0 40 JFAB CCn1cc(C(=O)N2CC[C@H](Oc3ccc(Cl)cc3)[C@@H](CC(=O)N3CCOCC3)C2)cn1 257222577 DTVLPAWLKYAPDV-UWJYYQICSA-N 460.962 2.715 0 40 JFAB CNc1cc(C)nc([C@]2(C)CCCN(C(=O)c3ccccc3OCCN3CCOCC3)C2)n1 257229975 GAEQDWPIDLNNOE-RUZDIDTESA-N 453.587 2.732 0 40 JFAB CC1(C)CC2(CCN(CC(=O)Nc3nc4ccc(F)cc4s3)CC2)CN1S(C)(=O)=O 257284891 PESVWZQVGHODOE-UHFFFAOYSA-N 454.593 2.900 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1OCC 408737609 DVOHIXJAKWRJTK-LJJBLSSYSA-N 494.569 2.911 0 40 JFAB CCN1C(=O)S/C(=C/c2cc(I)c(OCC(=O)O)c(OC)c2)C1=O 409102447 ZQGWDILPQYEGAT-IZZDOVSWSA-N 463.249 2.819 0 40 JFAB COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H](Cc3ccccc3)N[C@]3(C(=O)Nc4ccccc43)[C@H]2C1=O 504580465 GYISMPPKWPQJOZ-UNZGBYBOSA-N 481.508 2.641 0 40 JFAB biogenic CCOC(=O)c1c(NC(=O)Cn2c(=O)oc3cc(Cl)ccc32)sc(C(=O)NC)c1C 611192011 DBTBTYVJOHDREH-UHFFFAOYSA-N 451.888 2.793 0 40 JFAB CC(C)(CNC(=O)c1ccccc1Br)CNC1=NS(=O)(=O)c2ccccc21 1062631 ZNPLNKVRXNKYJA-UHFFFAOYSA-N 450.358 2.944 0 40 JFAB C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CCN3C(=O)c4ccccc4C3=O)cc2)C1 8686996 LYXZOXMMFLOKTD-MRXNPFEDSA-N 455.536 2.732 0 40 JFAB CN(C(=O)CSc1nnc(COc2ccccc2Cl)n1C1CC1)[C@H]1CCS(=O)(=O)C1 8893829 NAPJAZDMXFXVSO-AWEZNQCLSA-N 471.004 2.583 0 40 JFAB O=S(=O)(Nc1cccc(-n2cnnn2)c1)c1cc(Br)ccc1Br 8994420 OLQLOSATWYXXPG-UHFFFAOYSA-N 459.123 2.988 0 40 JFAB COc1cc(C2=NO[C@]3(C(=O)Nc4ccccc43)[C@H]2C(=O)c2ccc(C)cc2)ccc1OCC(N)=O 9129995 YZESVBKUTZJSOS-KCWPFWIISA-N 485.496 2.949 0 40 JFAB C[C@H]1CCc2c(sc(NC(=O)COc3ccc(F)cc3)c2C(=O)N[C@H]2CCS(=O)(=O)C2)C1 9184989 DGUOQEUSLVXAQJ-ZFWWWQNUSA-N 480.583 2.946 0 40 JFAB CCOC(=O)c1[nH]c(C)c(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)c1C 9284037 HPBXMZOYGDZCJH-UHFFFAOYSA-N 485.946 2.507 0 40 JFAB C[C@H](NC(=O)c1ccccc1F)c1nnc(SCC(=O)Nc2nnc(C3CC3)s2)n1C 9302527 PCOBBKVRPXTPMO-JTQLQIEISA-N 461.548 2.905 0 40 JFAB CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O 9330726 WQEIPNVUCRYBFD-OREJSRFESA-N 462.506 2.570 0 40 JFAB biogenic CCn1c(CSc2nnnn2C[C@@H]2CCCO2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 9337965 PBDMXANCDUTFCY-INIZCTEOSA-N 491.643 2.689 0 40 JFAB COc1ccc(CCN2C(=O)[C@@H]3[C@H](CC(C)C)N[C@@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1OC 9347884 IOCAYCTUXKSDNB-KKBCGBJISA-N 495.551 2.852 0 40 JFAB C[C@H]1CN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCCSc2nc3ccccc3s2)C[C@H](C)O1 9518744 MJQVWOUJYJEJRQ-KBPBESRZSA-N 486.623 2.829 0 40 JFAB O=C(C(=O)N1CCN(c2cccc(Cl)c2)CC1)c1cn(CC(=O)N2CCOCC2)c2ccccc12 9518895 QCQYBBBIDDSWNG-UHFFFAOYSA-N 494.979 2.685 0 40 JFAB COc1ccc(CCNC(=O)CSc2ncc(CO)n2Cc2ccc3c(c2)OCO3)cc1OC 9650419 YJNRBTVLFMTYKI-UHFFFAOYSA-N 485.562 2.621 0 40 JFAB O=C(C[C@@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)NCc2ccccn2)c1 9671225 OWOQMCSFGDHAOD-IBGZPJMESA-N 451.552 2.824 0 40 JFAB CC[C@@]1(c2ccc(C)cc2)NC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)C1=O 9723255 LGKWIMDJPOSZOI-DEOSSOPVSA-N 484.578 2.575 0 40 JFAB Cc1csc(CC(=O)N2CCN(C(=O)COc3ccc(C(=O)c4ccccc4)cc3)CC2)n1 9744927 KRERLNFDGGFXEX-UHFFFAOYSA-N 463.559 2.975 0 40 JFAB Cc1cc(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)NCCCc2ccccc2)ccc1F 9748327 BQOKEPBKFWGVHS-NRFANRHFSA-N 489.613 2.933 0 40 JFAB Cc1cccc(-n2c(SCC(=O)NCc3ccc4c(c3)OCO4)nnc2N2CCOCC2)c1 9783081 RVJITYWPUFXFBR-UHFFFAOYSA-N 467.551 2.550 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccccc3Br)CC2)cc1 12799912 FUPDBVFBVSCHCR-UHFFFAOYSA-N 483.384 2.760 0 40 JFAB C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CCC[C@@H]2c2ccc3c(c2)OCCCO3)C1=O 12911771 BAIVIWRQTUGRNN-ZBLYBZFDSA-N 492.576 2.959 0 40 JFAB CC(=O)N[C@@H](Cc1cccc(F)c1)C(=O)NC1CCN(S(=O)(=O)c2cccc3ccccc23)CC1 13565725 LFIVTUVYFMLAPL-DEOSSOPVSA-N 497.592 2.996 0 40 JFAB COc1ccc(Cl)cc1NC(=O)[C@H]1C[C@H](CC(N)=O)N[C@]12C(=O)Nc1c(Cl)cccc12 13592745 JPCVPUJNDFUPRY-FTFVXWMISA-N 463.321 2.642 0 40 JFAB C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)NCc1cccc(C(F)(F)F)c1 13608848 CPHQMFGZBFJIDQ-INIZCTEOSA-N 497.539 2.927 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)[C@H]3CC(=O)Nc4cc(F)ccc43)cc2)C[C@@H](C)O1 14341142 IHIUKYOQRPWCGF-KSMMKXTCSA-N 461.515 2.688 0 40 JFAB O=C1[C@H]2Cc3c([nH]c4ccccc34)CN2C(=O)CN1/N=C/c1cc(Br)ccc1O 16031322 GMJSYKVPAIOWSY-DMYCNYMVSA-N 453.296 2.766 0 40 JFAB COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)Nc3cccc(F)c3)c2=O)cc1OC 16959884 QNNSZOMIMOULRD-UHFFFAOYSA-N 478.480 2.596 0 40 JFAB O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1c[nH]c(=S)n1-c1ccc(F)cc1 18151730 GNZOSKAJLWVMIR-UHFFFAOYSA-N 476.555 2.625 0 40 JFAB Cc1cc(C)c2[nH]c(=O)c(CN(C[C@H]3CCCO3)C(=S)NCCCN3CCOCC3)cc2c1 19823286 ZWJQQNADYLDTKO-JOCHJYFZSA-N 472.655 2.723 0 40 JFAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)NC1CCCCCCC1 21555173 PERBHSVLCLYITR-UHFFFAOYSA-N 464.559 2.652 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCC[C@H](C(=O)NCc2ccc(OCC(F)(F)F)cc2)C1 22418240 AFDOHVBEEPCGLO-INIZCTEOSA-N 475.489 2.950 0 40 JFAB Cn1c(=O)c2ccccc2n2c(SCc3nnc(C(=O)NCc4ccc(F)cc4)s3)nnc12 23139360 KHUZQSKPJXSSQX-UHFFFAOYSA-N 481.538 2.794 0 40 JFAB CCCCn1c(=O)n(C[C@@H](O)COc2ccc(CC)cc2)c(=O)c2c1ncn2Cc1ccco1 25052195 LLFXZDIUKYVANB-LJQANCHMSA-N 466.538 2.803 0 40 JFAB O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 28493770 AHXVAMBJIKXOEX-UHFFFAOYSA-N 483.512 2.689 0 40 JFAB COc1ccccc1CN(Cc1cccs1)C(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C 30476478 MXLOGADOJYAXAP-UHFFFAOYSA-N 450.520 2.545 0 40 JFAB O=C1CCc2cc(S(=O)(=O)NCc3nnc4c(Cl)cc(C(F)(F)F)cn34)ccc2N1 32895791 YTDVYFPAIYBWDT-UHFFFAOYSA-N 459.837 2.765 0 40 JFAB COc1ccc(-c2ccc3c(N4CCOCC4)nc(N4C[C@H](C)O[C@@H](C)C4)nc3n2)cc1CO 59259287 RFSMUFRPPYDYRD-IRXDYDNUSA-N 465.554 2.643 0 40 JFAB in-vitro CC(C)C[C@H](C(=O)NC1CCN(CC(=O)Nc2ccccc2)CC1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O 95947294 KHNHXNGGDRDKNR-RJGXRXQPSA-N 480.609 2.572 0 40 JFAB CCn1cc(/C=c2\sc3n(c2=O)[C@H]2c4ccccc4O[C@](C)(N=3)[C@H]2C(=O)Nc2ccccc2)cn1 102653388 LMFBQEKWVQCKKC-SIJASCKYSA-N 485.569 2.541 0 40 JFAB O=C1NC(=O)C(C[C@@H](C(=O)C(=O)Nc2ccccc2Cl)C(=O)c2ccc3ccccc3c2)C(=O)N1 102943216 KWTWFYCOSHFQMK-MRXNPFEDSA-N 491.887 2.872 0 40 JFAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)ccc3O[C@@H](C)C(=O)OC)C2=O)o1 108289744 YBISVQXTLZKXDZ-GPILYODUSA-N 462.842 2.753 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 222461789 DSGNFFSCYZRPSG-QGZVFWFLSA-N 466.003 2.886 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 222864777 IDFKMKGEGMZIHY-IBGZPJMESA-N 475.611 2.713 0 40 JFAB CN(CC(=O)N(Cc1ccccc1)[C@@H](C(=O)NCc1ccccc1)c1ccccc1)S(C)(=O)=O 223330379 WMBPATICMJSPHJ-RUZDIDTESA-N 479.602 2.964 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 223741778 OOCAVTSESVICSP-INIZCTEOSA-N 482.002 2.668 0 40 JFAB COc1cccc(OCCNC(=O)[C@@H](C)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)c1 224047726 HDUUJEUUVMWXRI-CQSZACIVSA-N 456.948 2.707 0 40 JFAB COc1ccc(Br)cc1S(=O)(=O)NCc1cccc(CN2CCOCC2)c1 224755217 FORXODLEFAFLSM-UHFFFAOYSA-N 455.374 2.768 0 40 JFAB COc1cccc(CN(C(=O)CN(c2ccc(F)c(F)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1 225659460 DHKVDABYTSJPDV-INIZCTEOSA-N 497.564 2.681 0 40 JFAB CCN1C[C@]2(COC)CC[C@@H](OC)[C@@]34[C@@H]5C[C@]6(O)[C@@H](OC)C[C@](OC(C)=O)([C@@H]([C@H](OC)[C@H]23)[C@@H]14)[C@H]5[C@H]6C(=O)c1ccc(OC)cc1 238809646 YRECILNLFWZVRM-XTNYDWJGSA-N 627.775 2.989 0 40 JFAB CCc1cc2c(NCCCC(=O)N3CCC[C@@]4(CC3)Cc3c(N)nc(N)nc3O4)ncnc2s1 257206147 BCBCCMKKFIBQHY-HSZRJFAPSA-N 482.614 2.787 0 40 JFAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1C 408597795 YHOLKCDXHYIXGE-MRXNPFEDSA-N 451.976 2.673 0 40 JFAB CCOc1ccc(N(CC(=O)N2CCN(C/C=C/c3ccccc3)CC2)S(C)(=O)=O)cc1 408617246 FPBPNVXDOMNLON-JXMROGBWSA-N 457.596 2.709 0 40 JFAB O=C(CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)NCCN1CCOCC1 408622577 RIXHEAYPCPDMSI-UHFFFAOYSA-N 486.421 2.633 0 40 JFAB COc1ccccc1NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408654238 AWSRFQWSKSDVDM-UOWDEUPBSA-N 476.529 2.819 0 40 JFAB NC(=O)COc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2ccccc2Br)C1=O 409349939 WQGDYJXRNBFHKE-CXUHLZMHSA-N 490.335 2.988 0 40 JFAB COc1cc(CNC[C@]2(O)CCCN(c3cnccn3)C2)ccc1OCCN1CCC(C)CC1 585274238 UPMCOZOPERLDNL-AREMUKBSSA-N 469.630 2.717 0 40 JFAB COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CCCC[C@H]1c1noc(C2CC2)n1 603863362 IVRJXYQQEARKRK-UXHICEINSA-N 451.527 2.856 0 40 JFAB C[C@H]1CN(C2CCN(S(=O)(=O)N(C)C)CC2)CCN1c1ncc(C(F)(F)F)cc1Cl 618257520 YXFPRLGLOPMLBN-ZDUSSCGKSA-N 469.961 2.535 0 40 JFAB CCOC(=O)N1CCN(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)CC1 886749 ZVHPJSPTBBNAGJ-UHFFFAOYSA-N 463.531 2.630 0 40 JFAB CCOC(=O)N1CCN(C(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)CC1 893836 XSUQMLJANPGLHP-UHFFFAOYSA-N 459.568 2.799 0 40 JFAB COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3cc(OC)ncn3)cc2)cc1 2366863 PDWHDMYMWZGXJJ-LFYBBSHMSA-N 499.574 2.821 0 40 JFAB COc1cc(NC(=O)C2CCN(S(C)(=O)=O)CC2)cc(S(=O)(=O)c2ccc(Cl)cc2)c1 2804006 DJTRESMMWZLIOZ-UHFFFAOYSA-N 486.999 2.792 0 40 JFAB Cc1ccc(-c2nnc(SCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)nc2-c2ccc(C)cc2)cc1 3373950 YFIJKGNMMCVGRG-UHFFFAOYSA-N 488.573 2.777 0 40 JFAB O=C(N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccc(Cl)cc1)c1cccc(Cl)c1 3641287 BKJVVPYTYKYRLZ-LJQANCHMSA-N 499.232 2.972 0 40 JFAB CCOCCCNC(=S)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C[C@@H]1CCCO1 6195298 ORZIUONTVMBKCB-SFHVURJKSA-N 461.584 2.581 0 40 JFAB COc1ccc(S(=O)(=O)NC[C@@H](c2cccnc2)S(=O)(=O)c2ccccc2)cc1OC 9005303 ZSVFZWXMRIIRBR-NRFANRHFSA-N 462.549 2.592 0 40 JFAB 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SUJXYZUDDBWBGA-IMEWXKHHSA-N 455.543 2.607 0 40 JFAB Cc1cccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)Nc4nccc(C)n4)cc3)n2)c1 9184869 DCTJPFZWBVNVGG-UHFFFAOYSA-N 476.518 2.692 0 40 JFAB CC(=O)N1CCCc2cc(S(=O)(=O)Nc3ccccc3C(=O)NC[C@@H]3CCCO3)ccc21 9203164 ZICARHYESLUPND-SFHVURJKSA-N 457.552 2.695 0 40 JFAB Cc1cccc(Oc2ccc(Cl)cc2NCC(=O)NC(=O)N[C@@H]2CCS(=O)(=O)C2)c1 9253747 DYKUDTDOMLNSSP-OAHLLOKOSA-N 451.932 2.866 0 40 JFAB Cn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCC(=O)Nc1ccccc1Cl 9260649 IOPZNJJDSQLUDO-UHFFFAOYSA-N 459.915 2.858 0 40 JFAB O=C(c1ccc(Br)o1)N(CCS(=O)(=O)N1CCCCC1)Cc1ccncc1 9306542 CGPUJDPGFBAAKY-UHFFFAOYSA-N 456.362 2.895 0 40 JFAB CCCCCN1C(=O)NC(=O)[C@@]2(Cc3c(nc4c(C)cccn4c3=O)N3CCCCC[C@@H]32)C1=O 9332221 DXTQZHYOQPSRLT-CJAUYULYSA-N 465.554 2.563 0 40 JFAB O=C(CSc1nc2c(cnn2-c2cccc(Cl)c2)c(=O)[nH]1)NCc1ccc2c(c1)OCO2 9521313 SOWZBQIWILASHK-UHFFFAOYSA-N 469.910 2.899 0 40 JFAB O=C(CSc1ccc(S(=O)(=O)N2CCCC2)cn1)Nc1cc(Cl)ccc1-n1cncn1 9546648 FJDGSYVUTQYYCE-UHFFFAOYSA-N 478.987 2.831 0 40 JFAB COC(=O)c1sc(NC(=O)COC(=O)c2ccc(OC[C@@H]3CCCO3)cc2)c(C(=O)OC)c1C 9630727 HVFAATXALSXZQU-INIZCTEOSA-N 491.518 2.983 0 40 JFAB Cn1ccnc1SCc1cc(=O)c(OC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)co1 9712945 VFEXWPOINQNIKD-UHFFFAOYSA-N 475.548 2.669 0 40 JFAB COc1ccc(Br)cc1-c1nnc2n(Cc3ccccc3F)c3c(=O)[nH]c(=O)n(C)c3n12 10969931 JWJAGKOSEVFWNK-UHFFFAOYSA-N 499.300 2.697 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cccc(NC(=O)c3ccco3)c2)cc1 11180551 SVAQNCVEKBXCHY-UHFFFAOYSA-N 470.507 2.750 0 40 JFAB CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)O 11866744 ACOFVTGVEWLMNZ-KXNSMUHISA-N 480.517 2.957 0 40 JFAB CCc1cc(=O)oc2c(C)c(O[C@@H](C)C(=O)NCC(=O)N3CC[C@]4(O)CCCC[C@@H]4C3)ccc12 11866989 YAQVVCZXSMJVCM-BNJIMDBKSA-N 470.566 2.701 0 40 JFAB CC[C@@H](C(=O)Nc1ccccc1C)n1c(=O)c2c(C(=O)N3CCCCC3)cc(C)nc2n(C)c1=O 12418481 VRXYAHHESAKQHL-FQEVSTJZSA-N 477.565 2.928 0 40 JFAB CNC(=O)[C@H]1CN(CC(=O)Nc2ccc(I)cc2C)c2ccccc2O1 12516002 WPRKDSBCZZBYLG-QGZVFWFLSA-N 465.291 2.552 0 40 JFAB Cn1cc(O)nc1NC(=O)c1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1 12544777 UIMOAYGKWQWAHC-UHFFFAOYSA-N 451.302 2.941 0 40 JFAB C[C@H](OC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C)C(=O)N1c2ccccc2C[C@H]1C 12582413 QZYBZIWJTWENDB-SJORKVTESA-N 498.605 2.666 0 40 JFAB CCOC(=O)C1=C(COC(=O)/C=C/c2c(C)nn(-c3ccc(F)cc3)c2C)NC(=O)N[C@@H]1C 13108963 WHAHSRWSJGXMEB-PLSXKVAHSA-N 456.474 2.703 0 40 JFAB O=C(COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)Nc1ccc(Cl)cn1 13112533 OGXUFPHTGBGKRC-UHFFFAOYSA-N 456.863 2.908 0 40 JFAB CCCCn1c(N)c(N(C(=O)CN2CCc3sccc3[C@@H]2C)C2CCCC2)c(=O)[nH]c1=O 13120920 QVFRKWDEYAPKRQ-HNNXBMFYSA-N 459.616 2.875 0 40 JFAB CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1ccccc1I 13669647 GRLQBTTVELQWRE-UHFFFAOYSA-N 456.305 2.744 0 40 JFAB Cc1cccc(NC(=O)CNC(=O)c2ccc(NC(=O)CSc3nncn3C)cc2)c1C 14080563 TZUXMQKQBFBAJQ-UHFFFAOYSA-N 452.540 2.531 0 40 JFAB CCCCc1ccc(N2C(=O)[C@@H]3[C@@H](CC(N)=O)N[C@]4(C(=O)Nc5c4ccc(Cl)c5C)[C@@H]3C2=O)cc1 15957668 FEFACXBMORQQRK-KKSJDHSTSA-N 494.979 2.791 0 40 JFAB biogenic CN(C(=O)CSc1nnc(-c2cccs2)n1Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 16043346 JUWCVPFRNFHTEW-INIZCTEOSA-N 462.622 2.793 0 40 JFAB COc1cn(CC(=O)NC2CCCCC2)c(CN2CCN(c3ccc(F)cc3)CC2)cc1=O 16974553 VLYKKRCXRYUNDL-UHFFFAOYSA-N 456.562 2.767 0 40 JFAB Cc1ccc(S(=O)(=O)Cn2nnnc2[C@H](C(C)C)N2CCN(Cc3ccco3)CC2)cc1 19211179 NNDPTYPYMCWQQQ-NRFANRHFSA-N 458.588 2.521 0 40 JFAB Cc1cc(C(=O)N2CCCCC2)c2c(=O)n(CC(=O)c3c(C)n(C)c4ccccc34)c(=O)n(C)c2n1 19625696 FLJNJXRDFVVBLG-UHFFFAOYSA-N 487.560 2.713 0 40 JFAB COc1ccccc1[C@H](C)NC(=O)COc1ccc(Cl)cc1S(=O)(=O)N1CCOCC1 22250471 CYWMGLIOPYOKCX-HNNXBMFYSA-N 468.959 2.626 0 40 JFAB COCCn1c(C)cc(O)c([C@H](c2ccccn2)N2CCN(c3ccc(F)cc3)CC2)c1=O 22697842 PDLWIVFRZKQRTF-DEOSSOPVSA-N 452.530 2.954 0 40 JFAB COCCn1cnc2c1c(=O)n(C[C@@H](O)COc1ccc(-c3ccccc3)cc1)c(=O)n2CC(C)C 25058762 ZKULGKHKAPHHJP-JOCHJYFZSA-N 492.576 2.769 0 40 JFAB Cc1cccc2c(=O)n(CC(=O)N3CCN(Cc4ccc(OC(F)(F)F)cc4)CC3)cnc12 29285694 JJSLHGSSDBFRRU-UHFFFAOYSA-N 460.456 2.948 0 40 JFAB Cc1cc(C)cc(NC(=O)Cn2nc3n(C)c(=O)c4c(c(-c5ccccc5)cn4C)n3c2=O)c1 33298032 MHJYOGPLQLJLKJ-UHFFFAOYSA-N 456.506 2.609 0 40 JFAB Cc1sc(NC(=O)CN2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c(C(N)=O)c1C 36350489 OTPCZCGVRLIDBE-UHFFFAOYSA-N 486.619 2.562 0 40 JFAB Cc1ccc(NS(=O)(=O)c2ccc(C(=O)NCCS(=O)(=O)c3ccccc3)cc2)cc1 40118543 JZUBQZKGGGSRQQ-UHFFFAOYSA-N 458.561 3.000 0 40 JFAB COC(=O)C1=C(CN2CCN(c3ccc(C(C)=O)cc3)CC2)NC(=O)N[C@@H]1c1cccc(OC)c1 57414666 AGEYDXOEMQFYKC-XMMPIXPASA-N 478.549 2.501 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3cccc(C)c3)CC2)NC(=O)N[C@H]1c1cccc(OC)c1 57414751 SRNMCLPODYUNKY-DEOSSOPVSA-N 464.566 2.997 0 40 JFAB COc1ccc2[nH]c(=O)c(CN(Cc3cccs3)Cc3nnnn3C[C@H]3CCCO3)cc2c1 57607884 XMNKJQSYXTVBJU-LJQANCHMSA-N 466.567 2.966 0 40 JFAB Cc1cc(C)nc(-n2nc(C)c(CC(=O)Nc3ccccc3N3CCC(C(N)=O)CC3)c2C)n1 58155787 CXYHEURPUGJYPB-UHFFFAOYSA-N 461.570 2.779 0 40 JFAB COc1ccc(-c2n[nH]c(=O)c3c2CCCC3)cc1S(=O)(=O)N1CCN(c2ccccc2)CC1 64580454 MJMIIHSYCWPJRV-UHFFFAOYSA-N 480.590 2.835 0 40 JFAB Cc1ccc(NC(=O)Cn2c(=O)ncc3cc(S(=O)(=O)N4CCCC[C@H]4C)ccc32)cc1 71772535 CGGHNJYZESJYIF-QGZVFWFLSA-N 454.552 2.907 0 40 JFAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 223131389 IKLISQHUXFHDPK-SJORKVTESA-N 489.569 2.692 0 40 JFAB C[C@H](NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1)c1ccc(S(C)(=O)=O)cc1 223865932 XDKFIVLEZXPJQP-INIZCTEOSA-N 482.599 2.648 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NCCOc1ccc(C)c(Cl)c1 224188100 IBIQTSWUPDPVNS-UHFFFAOYSA-N 497.013 2.806 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O 224368970 DAIVWPWQWFDBLI-FQEVSTJZSA-N 493.601 2.852 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 224762923 ICIPMAURBQOLPC-FQEVSTJZSA-N 474.627 2.551 0 40 JFAB O=C(NCc1ccco1)c1ccccc1NS(=O)(=O)c1ccc(N2C(=O)CCC2=O)cc1 225079883 RFVBCSNPTVLVFG-UHFFFAOYSA-N 453.476 2.664 0 40 JFAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 225586155 HROIEAVSQGHYLM-OAHLLOKOSA-N 485.528 2.812 0 40 JFAB Cc1cc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(CN([C@H](C(=O)NC5CCCC5)c5ccccc5)C(=O)[C@H]24)O3)no1 245227210 GEFYBGVGMMHBKD-QBSHVYGLSA-N 476.533 2.504 0 40 JFAB Cc1cc(N2CCC[C@@](O)(CN(C)C(=O)c3ccc(OCC(=O)O)cc3)C2)c2cnccc2n1 257261909 LJGYTCQTNVAPHK-RUZDIDTESA-N 464.522 2.505 0 40 JFAB CC(=O)c1cccc(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)c1 408589242 FBMBNJCBAGNFDJ-UHFFFAOYSA-N 452.916 2.581 0 40 JFAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)NCCc2ccc(OC)c(OC)c2)cc1Cl 408605823 NOBWEXNXMRCTNU-CQSZACIVSA-N 470.975 2.782 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3C)OCO4)c(=O)n2[C@H]1c1ccc(C)o1 409333560 HUYRUHLKFMVSAT-LYFUXTGPSA-N 466.515 2.737 0 40 JFAB O=C(NCc1ccccc1-c1ccc(Cn2ccnc2)cc1)C1CCN(c2ccc3nnnn3n2)CC1 504815321 ZNZKGPHXQOQITL-UHFFFAOYSA-N 493.575 2.964 0 40 JFAB CC(=O)N1CCN(CC2(O)CCN(c3ccccc3C)CC2)C[C@](O)(COc2ccc(F)c(C)c2)C1 585284526 XWXUMERLRDQKAC-MUUNZHRXSA-N 499.627 2.748 0 40 JFAB CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3cnc(C)nc3)CCO2)C1=O 643556195 HSFMVENYVGKQTO-RUZDIDTESA-N 452.555 2.650 0 40 JFAB O=C(O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)N[C@H](O)OCC1c2ccccc2-c2ccccc21 725326098 UBARYTURUUGTKH-LADGPHEKSA-N 485.514 2.559 0 40 JFAB OC[C@@H](O)[C@H]1OCCCCCCOc2cccc(c2)N(Cc2ccc(Cl)cc2)C[C@@H](O)[C@H]1O 2037972651 PVFGUHMISYJNSR-ZGFBMJKBSA-N 480.001 2.760 0 40 JFAB Cc1ccc2nc(-c3ccc4c(c3)C(=O)N(N3C(=O)c5ccccc5C3=O)C4=O)oc(=O)c2c1 704991 CWOZUUBNXLCEQO-UHFFFAOYSA-N 451.394 2.971 0 40 JFAB CC[C@@H](C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1cccc2ccccc12 850073 FBMRYHCMQDVSNA-ZBFHGGJFSA-N 454.552 2.907 0 40 JFAB C[C@@H]1Cc2ccccc2N1C(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(F)cc1 1222978 VFXSFGBUHOOBQZ-OAHLLOKOSA-N 493.564 2.691 0 40 JFAB CCOC(=O)C1=C(C)OC(N)=C(C(=O)OC(C)C)[C@@]12C(=O)Nc1ccc(Br)cc12 2479043 DXEBMJFHPYJZEE-FQEVSTJZSA-N 465.300 2.628 0 40 JFAB NS(=O)(=O)c1ccc(CCNC(=O)COc2ccc3cc(Br)ccc3c2)cc1 3362127 PNXAGOXKBDIVFZ-UHFFFAOYSA-N 463.353 2.987 0 40 JFAB C[C@]1(c2ccc(Cl)cc2Cl)NC(=O)N(CC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)C1=O 3595096 HVJPSQRTRKSTFQ-OAQYLSRUSA-N 493.303 2.880 0 40 JFAB O=C(CSc1nnc(Cn2c(=O)sc3ccccc32)n1CCc1ccccc1)N1CCOCC1 4102014 FGBRSJKPKRQMHD-UHFFFAOYSA-N 495.630 2.896 0 40 JFAB CCn1c(Cn2nnc(-c3ccccc3)n2)nnc1SCC(=O)Nc1cccc(C(=O)OC)c1 6878413 IVSLNDMMPYPJLD-UHFFFAOYSA-N 478.538 2.517 0 40 JFAB C[C@]12C(=O)N(CCO)CC(=O)N1C[C@@H](c1ccc(Br)cc1)c1c2[nH]c2ccccc12 8789759 PXTBWVIKJRUVQX-SBUREZEXSA-N 468.351 2.954 0 40 JFAB biogenic O=C(NCc1ccccc1)c1cccc(OCC(=O)N(C2CCCC2)[C@@H]2CCS(=O)(=O)C2)c1 8850057 ZVCYXCGFMZBPTJ-JOCHJYFZSA-N 470.591 2.954 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCC(=O)Nc3cccc(Cl)c3)C2)cc1 9134776 ZOFFOOWUVNWXGJ-INIZCTEOSA-N 479.986 2.894 0 40 JFAB CCOc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2Cc2cccnc2)cc1Cl 9160547 NIEREPZCZYYNGB-UHFFFAOYSA-N 464.913 2.849 0 40 JFAB Cc1c(Cl)cccc1-n1c2c(c(=O)[nH]c1=O)[C@@](NC(=O)C1CCCCC1)(C(F)(F)F)C(=O)N2 9419299 CTXQHDFAQZPFMZ-FQEVSTJZSA-N 484.862 2.894 0 40 JFAB COCCCn1c(C(=O)N2CCN(c3ccccc3)CC2)cc2c(=O)n3cccc(C)c3nc21 9487985 XVNCAHXCKJQEMW-UHFFFAOYSA-N 459.550 2.957 0 40 JFAB CC(=O)c1ccc(O[C@@H]2O[C@H]3CO[C@H](c4cccc(Br)c4)O[C@@H]3[C@@H](O)[C@H]2O)cc1 9592172 FPFBRQIPKFIBQG-MFHSYZQISA-N 465.296 2.591 0 40 JFAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COc1ncnc2sc3c(c12)CCCC3 9632223 POBYICVDNMTOGA-UHFFFAOYSA-N 476.580 2.847 0 40 JFAB O=C(NC1CC1)c1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)c1 9730499 ZJEAHGWLNLICIG-UHFFFAOYSA-N 463.506 2.896 0 40 JFAB Cc1cc(F)ccc1S(=O)(=O)N1CCCC[C@@H]1CCNC(=O)C(=O)NCCCc1ccccc1 9749733 IRNRGQXAVPNQII-JOCHJYFZSA-N 489.613 2.933 0 40 JFAB COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)c3cc(C4CC4)nn3-c3ccccc3)CC2)c1 9797451 UDNOPGNQEGFYGW-UHFFFAOYSA-N 496.589 2.914 0 40 JFAB O=C(OCCN1C(=O)c2ccccc2C1=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F 9883860 NAPMXYCZODBITD-OAQYLSRUSA-N 496.516 2.555 0 40 JFAB O=C(CSc1nccn1C1CC1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 11891772 SJKDTTIZFDNODW-UHFFFAOYSA-N 456.977 2.623 0 40 JFAB COc1ccc(N(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)[C@H](C)C(=O)NC2CCCC2)cc1 12701631 MWJKMWOHYOUUAJ-MRXNPFEDSA-N 466.517 2.968 0 40 JFAB CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)CN(C)Cc2c(C)nn(-c3ccccc3)c2C)C1=O 12818744 HCXAJKQMOPJDFA-AREMUKBSSA-N 474.565 2.809 0 40 JFAB CCN(C(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)C1CCCCC1 13002488 OXCDUCFDGQTOAS-UHFFFAOYSA-N 494.610 2.583 0 40 JFAB CCOCCCn1c(SCC(=O)N2CC(=O)Nc3ccccc32)nc2ccccc2c1=O 13164702 PVBXWLZOVNSSEH-UHFFFAOYSA-N 452.536 2.901 0 40 JFAB O=C(CSc1nnc(-c2ccc3c(c2)OCO3)o1)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 13414127 UJXZVUXLZVYLQX-MRXNPFEDSA-N 466.475 2.851 0 40 JFAB CC[C@@H](c1nnnn1CCOC)N(Cc1ccco1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 13510428 CXHVCXKWYOWDPI-IBGZPJMESA-N 466.498 2.636 0 40 JFAB Cc1ccc(S(=O)(=O)N[C@H](CC(C)C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2)cc1 14229235 FIFJMVPLDVQVSG-LJQANCHMSA-N 453.511 2.721 0 40 JFAB CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc4c(c3)OCCO4)cc2Cl)CC1 14276960 DJBYSEPGQIRUJF-UHFFFAOYSA-N 474.970 2.907 0 40 JFAB Cc1cccc(C(=O)NCCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC(C)C)c1 14864899 BEZLFQBUSYRALO-UHFFFAOYSA-N 489.594 2.562 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)OCC(=O)NCc3ccccc3Cl)c2)C[C@@H](C)O1 15981901 ZRZUVRZKQHIXIZ-IYBDPMFKSA-N 480.970 2.611 0 40 JFAB Cc1cc(N2CCCC2)nc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)n1 17012699 BGBHKRLYHMFMCD-UHFFFAOYSA-N 466.405 2.659 0 40 JFAB COc1ccc(CCn2nnnc2[C@@H](c2ccc(Cl)cc2)N2CCN(C)CC2)cc1OC 19589862 SXARXBQACQASGW-JOCHJYFZSA-N 456.978 2.923 0 40 JFAB COC(=O)c1cccc(NC(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)c1C 19856768 ZWONTDLUNVKIBY-UHFFFAOYSA-N 455.330 2.949 0 40 JFAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)O[C@H](C)C(=O)NCc3ccccc3)c12 21441464 PUQYXOFTGATIEH-VQIMIIECSA-N 496.589 2.838 0 40 JFAB CCc1nn2c(=O)cc(COC(=O)C3=NN(c4ccc(C)c(Cl)c4)C(=O)CC3)nc2s1 21732090 JAKGQBYJWOKIAW-UHFFFAOYSA-N 459.915 2.901 0 40 JFAB Cc1ccc(CNC(=O)COC(=O)CCNS(=O)(=O)c2c(Cl)cccc2Cl)cc1 22206706 WSSWQRXPCUIGDL-UHFFFAOYSA-N 459.351 2.830 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(CCNC(=O)C(=O)Nc2ccccc2Br)cc1 22228889 MJLWMZUOOLFPTC-UHFFFAOYSA-N 482.400 2.777 0 40 JFAB COc1cc(C(=O)NCc2ccccn2)c(N(Cc2ccccc2)S(C)(=O)=O)cc1OC 22253332 LLOOQWJGVKJUBY-UHFFFAOYSA-N 455.536 2.995 0 40 JFAB COC(=O)c1cc(C(=O)OC)cc(-n2ccc3nc4ncnn4c(-c4ccccc4)c3c2=O)c1 22607890 IYITTYSKFMYKKF-UHFFFAOYSA-N 455.430 2.669 0 40 JFAB CCOC(=O)C1=C(CN2CCN(Cc3ccncc3)CC2)N(CC)C(=O)N[C@H]1c1ccccc1 22946854 UGZXQNAZNSZZFX-DEOSSOPVSA-N 463.582 2.803 0 40 JFAB O=C(c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1)N1CCN(c2nccs2)CC1 23009799 IKUPSEPLQJJWFH-UHFFFAOYSA-N 453.549 2.667 0 40 JFAB COc1ccc2c(COC(=O)CN3C(=O)N[C@]4(C[C@H](C)CC(C)(C)C4)C3=O)cc(=O)oc2c1 23717514 HJUOHLFDYMEFFS-SHACYNPGSA-N 456.495 2.982 0 40 JFAB COc1ccc(CNC(=O)C[C@@H]2C[C@@H](C(C)C)[C@H](CNC(=O)COCC(=O)O)C=C2C)cc1 30880720 AFOSCHWSLFJUIC-ONTIZHBOSA-N 460.571 2.774 0 40 JFAB biogenic,in-vitro NC(=O)C1CCN(C(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)CC1 31078302 IUNJWXQBPAPSNS-UHFFFAOYSA-N 484.405 2.908 0 40 JFAB CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)NCCCn3nc4ccccn4c3=O)cc2)cc1 40155273 NDHOLDRIHNXGCS-UHFFFAOYSA-N 495.561 2.516 0 40 JFAB COc1ccc(NC(=O)Cn2cnc3c(nnn3Cc3cccc(C(F)(F)F)c3)c2=O)c(OC)c1 44837022 NHCCDGZXPZJAPQ-UHFFFAOYSA-N 488.426 2.711 0 40 JFAB COC(=O)C1=C(CN2CCN(c3ccc(C(C)=O)cc3)CC2)NC(=O)N[C@@H]1c1ccc(OC)cc1 57414858 VAJNZVYNNIKNIT-XMMPIXPASA-N 478.549 2.501 0 40 JFAB O=C(Cn1c(=O)n(Cc2ccccc2Cl)c(=O)c2sccc21)NCc1ccc2c(c1)OCO2 67673513 SNBIKZLAMCBNOO-UHFFFAOYSA-N 483.933 2.972 0 40 JFAB COC(=O)C1=C(CN2CCN(c3cc(C)ccc3C)CC2)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1 67689560 CTFUTEWNHWXDHM-VWLOTQADSA-N 494.592 2.924 0 40 JFAB COc1cccc(CNC(=O)COC(=O)COc2ccc(I)cc2)c1 72331016 JCKNCCWDGIUOHX-UHFFFAOYSA-N 455.248 2.538 0 40 JFAB CCn1c(CN2CCN(Cc3cc(C)on3)CC2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 97402426 MDYRLUUCVUBQQW-UHFFFAOYSA-N 486.642 2.845 0 40 JFAB Cc1nn(C)cc1[C@H]1C[C@H](C(=O)N(C2CCCCC2)C2CCCCC2)N(C)S(=O)(=O)N1 208532401 GOZNFZDZAQSTHB-NHCUHLMSSA-N 451.637 2.802 0 40 JFAB CCSc1nnc(NC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)s1 222822996 MIWGGVPMGSJXOE-UHFFFAOYSA-N 458.587 2.606 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 223450922 XWPDPAITNBZJKU-QFIPXVFZSA-N 475.611 2.795 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O 223653666 UTHUCUQIHYTRDS-LJQANCHMSA-N 475.611 2.713 0 40 JFAB Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)NCc2ccccc2CN2CCCC2=O)s1 225007303 SZGXOQAJDMWHEY-UHFFFAOYSA-N 485.591 2.700 0 40 JFAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 225097910 AFLWLCCTLILFHO-FQEVSTJZSA-N 471.579 2.555 0 40 JFAB CN(C[C@]1(O)CCN(c2ccnc3cccnc23)C1)C(=O)COc1ccc(CN2CCCC2)cc1 257267005 MFNOPENBYFZNGU-HHHXNRCGSA-N 475.593 2.704 0 40 JFAB CC(C)[C@@H](N)COc1cc(Cl)ccc1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O 2037879601 GTAMLXUAOHGKNV-YSSFQJQWSA-N 475.973 2.633 0 40 JFAB COc1ccc(-n2c(=O)c3c4c(sc3n3c(SCC(N)=O)nnc23)CCCCC4)cc1 2281164 NPBONLNWZNGRKQ-UHFFFAOYSA-N 455.565 2.950 0 40 JFAB COc1ccc(CCNC(=O)c2ccc(Cn3nnc4ccsc4c3=O)cc2)cc1OC 2959771 QRGDIBNOAQXLND-UHFFFAOYSA-N 450.520 2.891 0 40 JFAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)NCC(=O)Nc2ccc(Br)cc2C)C1=O 3461891 FAVAROWJRPGNFN-JOCHJYFZSA-N 487.354 2.670 0 40 JFAB CCOC(=O)c1ccccc1NC(=O)CN1CCCN(Cc2cccc(Cl)c2)S1(=O)=O 8594370 UIZPEZXEIBRBNB-UHFFFAOYSA-N 465.959 2.908 0 40 JFAB COCCNC(=O)[C@@H](c1ccc(OC)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1ccccn1 8995076 RWVXJOYOODFAMD-RUZDIDTESA-N 494.548 2.935 0 40 JFAB Cc1ccc(N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2=O)cc1Cl 9190898 FMLQJMMRHFRODW-INIZCTEOSA-N 477.970 2.661 0 40 JFAB COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)ccc1OCC(=O)O 9234011 WPHJTOZHGFFFKA-RGVLZGJSSA-N 482.514 2.780 0 40 JFAB COc1ccc(Cl)cc1NC(=O)CN(C)CC(=O)Nc1sc2c(c1C(N)=O)CCC2 9244618 MKTMFTIZXSBBIA-UHFFFAOYSA-N 450.948 2.507 0 40 JFAB CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)NCCCn2ccc3ccccc32)c1 9379183 PZKPLIORZFXGJA-UHFFFAOYSA-N 470.595 2.548 0 40 JFAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1 9463299 FJCSUOOOHPNJFN-UHFFFAOYSA-N 462.915 2.585 0 40 JFAB Cc1sc2nc(-c3cccs3)nc(N3CCN(C(=O)C(=O)N4CCOCC4)CC3)c2c1C 9515607 GRZKYPWAXCWMLY-UHFFFAOYSA-N 471.608 2.544 0 40 JFAB COc1ccc(C)cc1N1C[C@H](C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)CC1=O 9582892 UJIAQXHPHUVYSU-OAHLLOKOSA-N 498.026 2.605 0 40 JFAB COCCn1c(C)cc(C(=O)COC(=O)[C@@H](CCSC)N2C(=O)c3ccccc3C2=O)c1C 9613376 TUMBTOZRLGXJHI-HXUWFJFHSA-N 472.563 2.895 0 40 JFAB COc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1ccccc1C(=O)N1CCOCC1)S(C)(=O)=O 9699595 DKVFJGLJEZDVRN-HNNXBMFYSA-N 495.985 2.614 0 40 JFAB O=C(Nc1ccccc1C(=O)NC[C@H]1CCCO1)c1cccc(S(=O)(=O)N2CCCC2)c1 9783109 UEYRLOIOHDTMCD-GOSISDBHSA-N 457.552 2.632 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1CCC[C@H]1c1cccs1 9817474 XXRGGTRPBICNDC-SFHVURJKSA-N 465.597 2.553 0 40 JFAB CCN(CC(=O)NCc1ccc(F)cc1)C(=O)[C@H]1CCCCN1S(=O)(=O)c1ccc(C)cc1 9884457 NGXRARQXHJTPGM-JOCHJYFZSA-N 475.586 2.842 0 40 JFAB O=C(NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)C1CCN(C(=O)c2ccco2)CC1 9949053 OLZVBBQRUMKDDD-UHFFFAOYSA-N 472.501 2.659 0 40 JFAB CCOC(=O)C1=C(COC(=O)c2ccccc2C(=O)N(C)c2ccccc2)NC(=O)N[C@H]1C 9951446 BNCQGKXZACIQDH-HNNXBMFYSA-N 451.479 2.639 0 40 JFAB Cc1nc(C)c(C(=O)NCCn2ncc3c(N4CCN(c5ccc(F)cc5)CC4)ncnc32)s1 11666067 FPHSYFMGSVIMNS-UHFFFAOYSA-N 480.573 2.795 0 40 JFAB Cc1c(OCC(=O)N[C@@H](CC(C)C)C(=O)NCCCC(=O)O)ccc2c3c(c(=O)oc12)CCCC3 11866881 RMUMJDYCRHXCMP-FQEVSTJZSA-N 486.565 2.871 0 40 JFAB O=C(Cn1cnc2c(Cl)cc(Cl)cc2c1=O)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 12599297 UOASPOOJIYELRN-MRXNPFEDSA-N 480.373 2.919 0 40 JFAB CC(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1 12979258 XKKIUMQFBLICOY-WBVHZDCISA-N 452.463 2.584 0 40 JFAB COc1ccc2c(C)cc3nnc(SCC(=O)N(CC(C)C)[C@@H]4CCS(=O)(=O)C4)n3c2c1 13038358 LOIZHYVQUXAVRA-MRXNPFEDSA-N 476.624 2.963 0 40 JFAB CN(C)S(=O)(=O)c1ccc(NC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)cc1 13121451 OOKZRYIXRRRELF-UHFFFAOYSA-N 462.531 2.947 0 40 JFAB O=C(c1cn(Cc2ccccc2)nc1-c1cccs1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 14138964 WXRAZQBRMLXIPY-IBGZPJMESA-N 470.620 2.605 0 40 JFAB Cc1cccc(NC(=O)[C@@H](C)OC(=O)[C@@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)c1 14157292 NGRFSXOUXIDFNM-IAGOWNOFSA-N 455.536 2.726 0 40 JFAB CC(C)C(=O)Nc1ccc(C(=O)[C@@H](C)OC(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)cc1 14199452 XQYCLBYUJLINSQ-MRXNPFEDSA-N 475.567 2.832 0 40 JFAB COc1cc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)c(OC)cc1Cl 15970643 ZCZPWRNYKOENCP-UHFFFAOYSA-N 454.932 2.939 0 40 JFAB Cc1[nH]c(=O)[nH]c(=O)c1CSc1nnc([C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)o1 15974836 FBIBNFFGUMRJIT-OAHLLOKOSA-N 459.528 2.855 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)N[C@@H](C)c3ccc(-n4cncn4)cc3)cc2)C[C@@H](C)O1 18158647 NOHWWTRXYZBJKL-KSZLIROESA-N 469.567 2.556 0 40 JFAB CCN(CC(=O)N[C@H](C)c1ccc(OC)c(OC)c1)S(=O)(=O)c1cc(F)ccc1OC 20015996 XNXSKDVUJNWBIO-CQSZACIVSA-N 454.520 2.740 0 40 JFAB COc1ccccc1NC(=O)N(CCN1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 20109264 HFRCHCFLQVGHOB-UHFFFAOYSA-N 480.521 2.632 0 40 JFAB COc1ccc(CN(C)C(=O)CN(c2ccccc2Br)S(C)(=O)=O)cc1OC 20483655 PHSFQTXBJYXMBN-UHFFFAOYSA-N 471.373 2.891 0 40 JFAB CCOC(=O)N1CCN([C@@H](c2ccncc2)c2c(O)cc(C)n(Cc3ccco3)c2=O)CC1 22698355 PCQKEJZLECWOFK-QFIPXVFZSA-N 452.511 2.762 0 40 JFAB COC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cc1 23120260 LVRYUMHAAMTABD-UHFFFAOYSA-N 462.524 2.530 0 40 JFAB CC(C)c1ccc(CN2CCN(Cn3nc([C@H]4CCS(=O)(=O)C4)n(C)c3=S)CC2)cc1 23256988 LGDDNEDRUNOTRN-FQEVSTJZSA-N 463.673 2.752 0 40 JFAB COc1ccccc1N1C[C@H](C(=O)Nc2cc(C(C)(C)C)nn2[C@@H]2CCS(=O)(=O)C2)CC1=O 23360956 AMYUFCGMUIYSHI-HZPDHXFCSA-N 474.583 2.540 0 40 JFAB COC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)CCNS(=O)(=O)c1cc(C)ccc1C)CC3 25451482 AGIGWQPFNIOWCB-UHFFFAOYSA-N 469.563 2.825 0 40 JFAB CCOC(=O)N1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)CC1 26109470 IGYYHHNZINRFIP-OAHLLOKOSA-N 492.425 2.836 0 40 JFAB Cc1sc2c(c1C)-c1nnc(SCCN(C)C)n1-c1nnc(SCCN(C)C)n1-2 31817265 NGWVPLHAPUQAKO-UHFFFAOYSA-N 450.663 2.814 0 40 JFAB C[C@@H](NS(=O)(=O)c1cccs1)C(=O)N1CCN(Cc2csc(-c3ccccc3)n2)CC1 32911736 HYJFEIIFBAXNDM-MRXNPFEDSA-N 476.649 2.883 0 40 JFAB COc1ccc(C(=O)N[C@@H](CO)c2nnc(SCC(=O)Nc3ccc(C)cc3C)n2C)cc1 33560142 SRJOPHJPKUBNLS-IBGZPJMESA-N 469.567 2.635 0 40 JFAB CCOC(=O)N1CCN(C(=O)CSc2nnc(C)c3cnn(-c4ccccc4OC)c23)CC1 35596842 VTQUHTSPNLCNEU-UHFFFAOYSA-N 470.555 2.525 0 40 JFAB CCOC(=O)C1=C(CN2CCN(C(=O)OC(C)(C)C)CC2)NC(=O)N[C@@H]1c1ccc(CC)cc1 57478471 ZYUDMRLBGXWSFP-OAQYLSRUSA-N 472.586 2.973 0 40 JFAB COc1ccc(CC(=O)N2CCC[C@@H]2C2CCCCC2)cc1S(=O)(=O)N1CCOCC1 69980043 HIQRSPDCLIUGOR-HXUWFJFHSA-N 450.601 2.830 0 40 JFAB O=C(NCc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cccc(CN2C(=O)CSC2=O)c1 70007783 YIEHQFWJLCWBTR-UHFFFAOYSA-N 473.576 2.597 0 40 JFAB CNC(=O)c1ccc(CN(C)C(=O)C2=NN(c3ccccc3)[C@@H](C(=O)OC(C)(C)C)C2)cc1 95947718 AIMDBIICVBDFAY-OAQYLSRUSA-N 450.539 2.981 0 40 JFAB C[C@H](NC(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O)c1ccc2c(c1)OCCO2 222692117 KWQKEPFRUFCSSP-HNNXBMFYSA-N 462.524 2.610 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 222843607 WVZHENJFZSYENY-INIZCTEOSA-N 482.002 2.586 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O 222905928 DTSDQAQSKVNNOA-KRWDZBQOSA-N 496.029 2.976 0 40 JFAB CN1CCN(C(=O)C[C@H]2CN(C(=O)CN(C)C3CCCC3)CC[C@@H]2Oc2cccc(Cl)c2)CC1 257249647 JJFFYCATXYYKCR-RDPSFJRHSA-N 491.076 2.974 0 40 JFAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3cccc(OC)c3)Oc3ccccc32)cc1 260846159 IUXCNUKHLBDDKW-XMMPIXPASA-N 498.557 2.855 0 40 JFAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 260927901 HFZASQPTFXRFCV-MSOLQXFVSA-N 493.601 2.932 0 40 JFAB O=C(NCCCn1ccnc1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1 408592437 KLFRFJLSILSXSF-FQEVSTJZSA-N 491.411 2.742 0 40 JFAB O=C1CCC(=O)N1c1cccc(S(=O)(=O)Nc2ccc(I)cc2)c1 408722178 QJSFXGILGDMTQF-UHFFFAOYSA-N 456.261 2.745 0 40 JFAB O=C(C[C@H](c1cc2c(cc1O)OCO2)c1coc2ccccc2c1=O)NCC(=O)Nc1ccccn1 524730862 ZZFFGUPPGBZTST-MRXNPFEDSA-N 487.468 2.899 0 40 JFAB biogenic CCOC(=O)Cn1nnnc1CN(CCc1ccccc1)Cc1cc2cc(CC)ccc2[nH]c1=O 926059 VXBHOLSWYDIIOD-UHFFFAOYSA-N 474.565 2.885 0 40 JFAB CN(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1 2628258 BSVCPPCQMHJKCP-UHFFFAOYSA-N 486.015 2.774 0 40 JFAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1ncc(Cl)cc1Cl 3295042 XEOFQDWXBABNBY-UHFFFAOYSA-N 458.323 2.968 0 40 JFAB Nc1nnc(SCC(=O)Nc2ccc(NC(=O)CSc3nnc(N)s3)c(Cl)c2)s1 3664986 QTLQZVVWOVTEDX-UHFFFAOYSA-N 489.033 2.669 0 40 JFAB COCCNC(=O)[C@@H](c1ccco1)N(Cc1ccc(OC)cc1)C(=O)Cn1nnc2ccccc21 4373340 LGDWWAFWVFJEQE-XMMPIXPASA-N 477.521 2.566 0 40 JFAB COc1ccc(-n2c(Cn3c(=O)sc4ccccc43)nnc2SCC(=O)N2CCOCC2)cc1 6577670 KDSMTJXEGGQMJS-UHFFFAOYSA-N 497.602 2.652 0 40 JFAB CCOCCCN(C(=O)Cn1nnc(-c2ccc(C)o2)n1)[C@@H](C(=O)NC1CCCC1)c1ccco1 6600160 SGQUHUKUFYQIJZ-JOCHJYFZSA-N 484.557 2.890 0 40 JFAB CC(=O)c1ccc(N2CCN(C(=O)c3ccc(Cn4c(=O)[nH]c5ccccc5c4=O)cc3)CC2)cc1 8608273 HZMUJYOJOWITOO-UHFFFAOYSA-N 482.540 2.903 0 40 JFAB CCCCn1c(CCC(=O)N2CCC(=O)CC2)nc2cc(S(=O)(=O)N3CCCC3)ccc21 8778815 IIMFPXRVBIXNKU-UHFFFAOYSA-N 460.600 2.745 0 40 JFAB COC(=O)C1=C(N)Oc2cc(C)n(CCc3ccc(OC)c(OC)c3)c(=O)c2[C@@H]1c1cccnc1 8964870 HDVUXEALZVRZES-NRFANRHFSA-N 477.517 2.679 0 40 JFAB biogenic Cc1cc(C)c(NC(=O)CNC(=O)CSc2n[nH]c(=O)n2CCc2ccccc2)c(C)c1 9252535 FLLPWXVKMPYJOG-UHFFFAOYSA-N 453.568 2.586 0 40 JFAB CCOc1ccc(NC(=O)Cc2nnc(SCc3nc4ccccc4c(=O)[nH]3)n2C)cc1 9263658 UHSBINNBVGKFNC-UHFFFAOYSA-N 450.524 2.924 0 40 JFAB CCN1CCN(c2nc3ccc(OC(=O)CN4C(=O)c5ccccc5C4=O)cc3s2)CC1 9316247 OMQZFFJROAELPT-UHFFFAOYSA-N 450.520 2.640 0 40 JFAB Cc1cccc(-n2c(SCC(=O)N(C)C[C@H]3COc4ccccc4O3)nnc2N2CCOCC2)c1 9338948 GPZRZBWLTRBROF-FQEVSTJZSA-N 495.605 2.803 0 40 JFAB O=C(CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O)NC(=O)NCc1ccccc1 9612853 OTLHLGILTKHHGE-AREMUKBSSA-N 456.502 2.702 0 40 JFAB Cc1cccc(CN2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3ccccc3Cl)CC2)c1 9714362 NNIJBRQBPQDGKV-UHFFFAOYSA-N 478.984 2.756 0 40 JFAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CN2C(=O)NC3(CCCCC3)C2=O)c1 9790246 DBTGHDJGRYOLGR-UHFFFAOYSA-N 470.551 2.705 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(c4ccccc4OC)CC3)C2)cc1C 9974587 ZRZZQWKFASTDKA-HXUWFJFHSA-N 487.622 2.762 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCc4sccc4C3)CC2)cc1OC 10923454 KAYFOCBCRBQTRX-UHFFFAOYSA-N 450.582 2.751 0 40 JFAB COCCNC(=O)[C@@H](c1ccc(F)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1cc(C)ccc1C 12467277 HDYIYFIMZGDAKM-HXUWFJFHSA-N 499.568 2.731 0 40 JFAB CCCn1c(CCC(=O)Nc2ccccc2C(N)=O)nc2cc(S(=O)(=O)N3CCCC3)ccc21 12548060 QGROHJJQDJEWHY-UHFFFAOYSA-N 483.594 2.901 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCC1(N2CCCCC2)CCCCC1 12698300 DMFKOPCULZGKIW-UHFFFAOYSA-N 463.644 2.935 0 40 JFAB COc1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccs2)cc1S(N)(=O)=O 12771499 DSDRJFDALYQYIT-SFHVURJKSA-N 498.586 2.865 0 40 JFAB CCOc1ccccc1N1C[C@@H](C(=O)N(CC)CC(=O)Nc2ccc3c(c2)OCCO3)CC1=O 12876804 COVVUWITXGYSBP-KRWDZBQOSA-N 467.522 2.697 0 40 JFAB CCN(CC)CCNC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1 13007444 VSOUVTHJARQIOZ-LJQANCHMSA-N 480.565 2.521 0 40 JFAB C[C@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)N(C)Cc1cccc(Cl)c1 13058372 LUMVSMSHTBPVGF-MRXNPFEDSA-N 451.976 2.820 0 40 JFAB CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCC1 13064131 JAZHEIISTITWBF-NRFANRHFSA-N 468.558 2.982 0 40 JFAB CC[C@@H](C)N(C(=O)COC(=O)/C=C/c1ccc(Br)cc1)[C@@H]1CCS(=O)(=O)C1 13104722 FEVPCVQMMJEOIZ-IVXVGSNXSA-N 458.374 2.820 0 40 JFAB Cc1cc(C)n2c(S[C@H](C)C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)nnc2n1 13133721 KBNMWCCECCSVHJ-OAHLLOKOSA-N 460.585 2.645 0 40 JFAB CCOc1cc2c(cc1CNC(=O)CN1C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C1=O)O[C@H](C)C2 14094930 SHABSDIGRDYRRZ-VFNWGFHPSA-N 476.533 2.669 0 40 JFAB O=C(CCc1nc2ccccc2c(=O)n1C1CC1)NC[C@@H](c1ccc(F)cc1)N1CCOCC1 14196772 BPZYXOAGGLBVAR-QHCPKHFHSA-N 464.541 2.993 0 40 JFAB COC(=O)C[C@H](NS(=O)(=O)c1ccc(C(=O)OC)cc1)c1ccc(Br)cc1 15361861 JGJBFXVFRDVJJJ-INIZCTEOSA-N 456.314 2.818 0 40 JFAB COc1ccc(NC(=O)COC(=O)c2ccc([C@H]3Nc4ccccc4S(=O)(=O)N3)cc2)cc1 16845336 YXCRXVFTBGMTBP-QFIPXVFZSA-N 467.503 2.893 0 40 JFAB C[C@H](OC(=O)[C@@H]1CC(=O)N(c2ccccc2F)C1)C(=O)N1c2ccccc2NC(=O)C1(C)C 17048710 ZTWKHKXUKXFCIN-LSDHHAIUSA-N 453.470 2.874 0 40 JFAB O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)N/N=C/c1ccc(C(=O)O)cc1 19950450 VGNXQLFZINOAGE-ZVHZXABRSA-N 455.467 2.870 0 40 JFAB COc1ccc(CNC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(OC)c2)cc1 20005174 APOGLGLHWVJXKU-QFIPXVFZSA-N 484.574 2.918 0 40 JFAB COc1ccc2nc3c(cc2c1)CC1(C(=O)N(C)C(=O)N(C)C1=O)[C@H]1CN(c2ccccc2)CCN31 20573621 IMFQBGGTSMUVQB-JOCHJYFZSA-N 485.544 2.532 0 40 JFAB COc1cccc(-c2nnc(SCC(=O)NCC(C)(C)N3CCOCC3)n2Cc2ccco2)c1 22091060 NOIWZZMUWHVWBH-UHFFFAOYSA-N 485.610 2.914 0 40 JFAB Cc1ccc([C@H](CNC(=O)c2nn(-c3ccc(Cl)cc3)c(C)cc2=O)N2CCOCC2)o1 22287082 VBQZJEXUZXGREK-IBGZPJMESA-N 456.930 2.899 0 40 JFAB CCN1CCN(c2ccc(NC(=O)CCS(=O)(=O)c3ccc4c(c3)OCCO4)c(C)c2)CC1 26909182 MCSWENQJJUKYPX-UHFFFAOYSA-N 473.595 2.711 0 40 JFAB Cc1ccc(N2C(=O)N(CC(=O)c3ccc4c(c3)CCCN4S(C)(=O)=O)C(=O)[C@H]2C)cc1 32719012 WDZXIVBTYKHTBO-MRXNPFEDSA-N 455.536 2.747 0 40 JFAB CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)N1CCN(c2ccccc2)CC1 32910116 HKFCHCNFAUGEHC-HSZRJFAPSA-N 453.539 2.829 0 40 JFAB COC(=O)c1ccc(NC(=O)N2CCN(c3cc(=O)n4nc(-c5ccco5)sc4n3)CC2)cc1 32996198 QNTWPURAMNLPSX-UHFFFAOYSA-N 480.506 2.552 0 40 JFAB Cc1ccc(-c2cc(C(=O)N3CCN(CC(=O)N4CCOCC4)CC3)c3ccccc3n2)cc1 35361695 ZAMSDPHCYOQMIW-UHFFFAOYSA-N 458.562 2.827 0 40 JFAB Cc1cccnc1NC(=O)[C@H]1CC(=O)N(c2ccc(S(=O)(=O)N3CCCCCC3)cc2)C1 36367229 DDTHVZBYMIXVJT-SFHVURJKSA-N 456.568 2.946 0 40 JFAB CC1CCC2(CC1)NC(=O)N(NC(=O)CN1CCC[C@H]1C(=O)Nc1cc(Cl)cc(Cl)c1)C2=O 40086166 AWKMBULPFJMPMG-YBEBCVOYSA-N 496.395 2.928 0 40 JFAB C[C@@H](NCC(=O)Nc1ccccc1C(=O)NCc1ccco1)c1ccc(S(C)(=O)=O)cc1 57383344 SJWXCTQHEVEYQK-MRXNPFEDSA-N 455.536 2.902 0 40 JFAB COc1cc(N2C(=O)[C@@H]3[C@H]4CCCN4[C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc(OC)c1OC 100203982 VVTHMNLMKPXMCH-LZISPXOZSA-N 497.935 2.797 0 40 JFAB CCOC(=O)C1=NN(c2ccc(OC)cc2)[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]12 100942841 RYGPBIPYYIMQGX-WMZOPIPTSA-N 472.295 2.755 0 40 JFAB COC(=O)c1cc(C(=O)OC)cc(N2C(=O)C[C@H](NCCc3c[nH]c4ccc(Cl)cc34)C2=O)c1 101418727 VWWBQQHGUZWZKB-FQEVSTJZSA-N 483.908 2.859 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC(=S)N1C[C@@]2(C)C[C@H]1CC(C)(C)C2 102195767 JKCNFOCUVJXTFG-HXOBKFHXSA-N 479.668 2.931 0 40 JFAB CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 222796824 JDKIGDPMDSIFNP-INIZCTEOSA-N 482.002 2.586 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 222985882 ZUQQWVQTGBXBLI-OAQYLSRUSA-N 459.612 2.931 0 40 JFAB Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)NCc2nc(-c3ccccc3C)no2)s1 223087100 HTUXUXFRHSJGLB-UHFFFAOYSA-N 470.536 2.936 0 40 JFAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C 224667970 RCCYHGGDWGTLRB-KRWDZBQOSA-N 496.580 2.520 0 40 JFAB COc1ccccc1N1CCN(S(=O)(=O)c2nnc(NC(=O)c3ccccc3C)s2)CC1 224884428 OBFJODFJFWDTBQ-UHFFFAOYSA-N 473.580 2.618 0 40 JFAB COc1ccc(S(=O)(=O)NC[C@@H]2COc3ccccc3O2)cc1C(=O)N1CCC(C)CC1 225257459 ONTDZKBDLSNDGP-QGZVFWFLSA-N 460.552 2.686 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)COc1ccc(I)cc1 225437449 ZXLPGMOBGBHGQU-ZDUSSCGKSA-N 470.282 2.972 0 40 JFAB Cc1cc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCCSc2ncn[nH]2)c(C)c1 226041328 KJCWHIDTOLBCCX-UHFFFAOYSA-N 487.651 2.872 0 40 JFAB COc1ccc(C2=NO[C@](C)(C(=O)N3CCC[C@@](C(=O)N(C)C)(c4ccccn4)C3)C2)cc1 257327673 XCFYOQUFEYCACL-DQEYMECFSA-N 450.539 2.622 0 40 JFAB CCc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O 260761070 SLYCPQWATKMLRL-LJQANCHMSA-N 489.638 2.966 0 40 JFAB COC(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)c(OC)c3)C2)cc1 408555463 XELXBHRSENPNFI-INIZCTEOSA-N 462.524 2.530 0 40 JFAB COc1ccc(OC)c(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(C(=O)OC(C)C)cc3)C2)c1 408659896 SZWBIZNWEQMNLR-QGZVFWFLSA-N 484.505 2.804 0 40 JFAB CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccccc3O)c2=O)=N[C@@H]1c1ccc(OC)cc1 408732916 UNAFDQJBVYRFDU-CNSVBDKNSA-N 450.516 2.621 0 40 JFAB CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)N1CCN(c2ccccc2)CC1 409353155 YRORNYFTKKJLKM-UHFFFAOYSA-N 482.585 2.808 0 40 JFAB O[C@H]1CCN(Cc2cccc(OCCn3ccnc3)c2)C[C@]1(O)COc1ccc(Cl)cc1 585280097 JNWYMESJDSCCQO-ZEQRLZLVSA-N 457.958 2.992 0 40 JFAB Cc1cc(OC[C@]2(O)COCCN(CC3(O)CCN(c4cccc(F)c4)CC3)C2)ccc1F 585284736 ZNVKDWRUMQFHHN-RUZDIDTESA-N 462.537 2.747 0 40 JFAB CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)CCN3CCCC3)CCO2)C1=O 643557863 YLEFONPINVHDHB-SANMLTNESA-N 457.615 2.724 0 40 JFAB O=C(O)CNC(=O)CCc1ccc2c(c1)CN(Cc1ccccc1)CC(=O)NCCCCCO2 643577152 FJLQNOMFAZQCBB-UHFFFAOYSA-N 467.566 2.501 0 40 JFAB O=C1Nc2ccccc2[C@@H]1C1CCN(C(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)CC1 1115952293 SSYWOMVHTIZEFG-OSPHWJPCSA-N 461.518 2.785 0 40 JFAB COc1cccc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)c1O 1015745 LXTZKDFMUDSYIR-XMHGGMMESA-N 453.520 2.786 0 40 JFAB COC(=O)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C[C@@H]4CCCO4)CC(=O)N32)cc1 2123280 VUQSJQSXEAXPOK-KDSXSNECSA-N 473.529 2.818 0 40 JFAB biogenic CCOC(=O)c1ccccc1NC(=O)COC(=O)c1cc2c(=O)n3ccccc3nc2s1 2623037 CELIMOYPXXRGIR-UHFFFAOYSA-N 451.460 2.881 0 40 JFAB COc1ccccc1-c1nnc(NC(=O)c2ccc(S(=O)(=O)N3COCC3(C)C)cc2)o1 2723469 DYDDSIMJKTYDGT-UHFFFAOYSA-N 458.496 2.755 0 40 JFAB O=C1OCC[C@H]1Sc1nc2ccccc2c(=O)n1-c1cccc(S(=O)(=O)N2CCCC2)c1 3444300 RTSXNHCJBBNWIZ-LJQANCHMSA-N 471.560 2.578 0 40 JFAB O=C(CN1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O)NCc1ccc2c(c1)OCO2 3502875 LIBZBTPSAPUPNL-SANMLTNESA-N 457.486 2.722 0 40 JFAB COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNC(=O)CCCC(=O)O)n(C)n2)cc1OC 8635487 RDLUILAHIOBBAP-UHOSZYNNSA-N 470.570 2.653 0 40 JFAB biogenic,in-vitro O=S(=O)(NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCN(c2ccccc2)CC1)c1cccs1 8636240 NCDDLSOVGYODMT-JAXLGGSGSA-N 460.669 2.559 0 40 JFAB biogenic,in-vitro CC(C)CN(C(=O)COC(=O)c1ccccc1C(=O)c1ccccc1)[C@H]1CCS(=O)(=O)C1 9127766 UDYYGBZJTSGKTP-IBGZPJMESA-N 457.548 2.746 0 40 JFAB CN(C(=O)Cn1c(=O)c2c(ncn2Cc2ccco2)n(Cc2ccccc2)c1=O)C1CCCCC1 9199195 SKYNCZJFHQHSQP-UHFFFAOYSA-N 475.549 2.840 0 40 JFAB O=C(C1CCN(S(=O)(=O)c2cccs2)CC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 9377110 ISNURHPQRKFCKM-UHFFFAOYSA-N 474.608 2.656 0 40 JFAB O=C(CSc1nnc(N2CCOCC2)n1Cc1ccccc1)c1c[nH]c(C(=O)N2CCCC2)c1 9460430 DEGBINGZRKCFQT-UHFFFAOYSA-N 480.594 2.702 0 40 JFAB CCOC(=O)c1[nH]c(C)c(C(=O)OCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2CC)c1C 9468504 DBGNXELETSNFTH-UHFFFAOYSA-N 476.555 2.785 0 40 JFAB COc1cccc(NC(=O)CSc2nc(N)c(NC(=O)c3ccc(F)c(F)c3)c(=O)[nH]2)c1 9518198 WPQFZRPFDDDSBJ-UHFFFAOYSA-N 461.450 2.622 0 40 JFAB CCOC(=O)[C@@H]1CCCN(C(=O)C(=O)c2cn(CC(=O)N3CCCCC3)c3ccccc23)C1 9519424 NRIPZMDBLWNKQC-GOSISDBHSA-N 453.539 2.638 0 40 JFAB Cc1ccc(NC(=O)COc2ccc(F)c3c2C(=O)C[C@H]3C)cc1S(=O)(=O)N1CCOCC1 9535440 KNUJXWZNAYNELN-OAHLLOKOSA-N 476.526 2.862 0 40 JFAB CCN(CC)Cc1ccc(CNC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1 9874773 DFQWUCAGSSPZLZ-UHFFFAOYSA-N 462.591 2.884 0 40 JFAB Cc1cccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2cccc(C)c2)C(=O)NCc2ccccn2)c1 9974075 BQHMXQBEZLGTDW-VXKWHMMOSA-N 476.485 2.850 0 40 JFAB COc1ccc(Cl)cc1N(CC(=O)NCCCN(C)C)S(=O)(=O)c1ccc(C)cc1 10111377 RZPZIIYDHWCAAW-UHFFFAOYSA-N 453.992 2.920 0 40 JFAB O=C(CSc1nnc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)o1)Nc1ncccn1 12374369 ACKKSRLKHRFLMA-UHFFFAOYSA-N 474.568 2.822 0 40 JFAB Cc1cc(C)cc(N(CC(=O)NCc2ccc(F)cc2)C(=O)c2snc(C(N)=O)c2N)c1 12467024 SANVTIFKUPCCBH-UHFFFAOYSA-N 455.515 2.543 0 40 JFAB CCn1c(CCC(=O)Nc2cccc3cn[nH]c23)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 12559228 DXPQJWAIEZYKPW-UHFFFAOYSA-N 482.566 2.525 0 40 JFAB Cc1cc(Cl)ccc1OCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 12797384 BGSRJLXGDMFDHF-UHFFFAOYSA-N 480.970 2.722 0 40 JFAB CCCCNS(=O)(=O)c1cccc(NC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)c1 12807654 PKKBOBVAEUAQBF-UHFFFAOYSA-N 474.004 2.678 0 40 JFAB Cc1c(CCC(=O)N[C@H]2CS(=O)(=O)C[C@H]2O)c(=O)oc2cc3occ(-c4ccccc4)c3cc12 12894286 JLPYAMKGRIMGKF-LEWJYISDSA-N 481.526 2.721 0 40 JFAB biogenic CN(C)S(=O)(=O)c1cccc(NC(=O)c2cn(C)nc2-c2ccc3c(c2)OCCCO3)c1 12976566 BHRBOTFGXUVOIB-UHFFFAOYSA-N 456.524 2.751 0 40 JFAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)N3CCN(C(=O)c4ccccc4)CC3)cc2)C1 13072251 WORBDIOEEILHOG-WOJBJXKFSA-N 469.607 2.951 0 40 JFAB O=C(c1nn(-c2ccccc2)c(=O)c2ccccc12)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 13102626 ZHKFSLCBKWTCAS-UHFFFAOYSA-N 488.569 2.674 0 40 JFAB CCCC(=O)Nc1ccc(C(=O)CN2C(=O)N[C@@](C)(Cc3ccc4c(c3)OCO4)C2=O)cc1 13109356 DYIYMSCNRCTHNF-DEOSSOPVSA-N 451.479 2.890 0 40 JFAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)Nc3ccc4c(c3)OCO4)cc2)C1 13141990 SLOZUFHVVBAHEZ-IYBDPMFKSA-N 474.535 2.877 0 40 JFAB CC[C@H](C)[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)Nc1nccs1 13592851 KMPRNTBYTBLYKG-YJBOKZPZSA-N 464.613 2.713 0 40 JFAB CC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)[C@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)cc1 14125671 ONMQPDIOQFSEDX-WMZOPIPTSA-N 483.546 2.621 0 40 JFAB CNC(=O)c1ccc(CN(C)C(=O)c2ccc(OC)c(S(=O)(=O)NC3CCCC3)c2)cc1 14236706 PRIRLMUAZMYYPM-UHFFFAOYSA-N 459.568 2.548 0 40 JFAB COc1ccc(-c2noc(CN3CCN(C(=O)[C@H]4CC(=O)Nc5cc(F)ccc54)CC3)n2)cc1 14490583 BLWNAVFBOWUFNT-IBGZPJMESA-N 465.485 2.655 0 40 JFAB N=C(N)NCCC[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1 14951198 KUWBXRGRMQZCSS-QHCPKHFHSA-N 473.577 2.589 0 40 JFAB in-vitro COC(=O)c1cc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc(C(=O)OC)c1 15012489 MONSMICLJMLSKF-UHFFFAOYSA-N 474.535 2.608 0 40 JFAB COc1cccc2cc(C(=O)N3CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)c(=O)oc12 15931939 BIFZQSRYFNQDQS-UHFFFAOYSA-N 496.463 2.967 0 40 JFAB NS(=O)(=O)c1cc(C(=O)O[C@@H]2CCCCN(C(=O)c3ccc(F)cc3)C2=O)ccc1Cl 16208407 FCSWPXVPFNCQEU-MRXNPFEDSA-N 468.890 2.505 0 40 JFAB COc1ccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1S(=O)(=O)N1CCCC1 16227624 RESULJYMHAHJJY-JXMROGBWSA-N 469.607 2.951 0 40 JFAB COc1ccc(Cc2nn3c(=S)n(CC(=O)Nc4cc(C)cc(C)c4)nc3[nH]c2=O)cc1 16778147 FTOGXNFQBPRPAT-UHFFFAOYSA-N 450.524 2.804 0 40 JFAB CC(C)NC(=O)CCCCn1c(=O)c2ccccc2n(CC(=O)NCc2ccccc2Cl)c1=O 16840196 AFEDYJZWQSEPRD-UHFFFAOYSA-N 484.984 2.828 0 40 JFAB Cc1cccc2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4ccccc4)CC3)c(=O)[nH]c12 19236448 UOMQZLMCOTXXLW-DHLKQENFSA-N 485.592 2.914 0 40 JFAB Cc1c(C(=O)OCC(C)C)sc2ncn(CC(=O)c3ccc4c(c3)NC(=O)CO4)c(=O)c12 19620752 AAEKFZNYBDSYOT-UHFFFAOYSA-N 455.492 2.793 0 40 JFAB COc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCN2CCOCC2)c1OC 20307979 XOEAPRUKAKRAPA-OAQYLSRUSA-N 450.491 2.688 0 40 JFAB CCOC(=O)[C@@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@@H]1c1ccc(OC)c(O)c1 20801961 OKGVVPBHHGBYLC-LEWJYISDSA-N 453.495 2.902 0 40 JFAB Cc1cccc(NC(=O)CN2CCN(CN3C(=O)N[C@](C)(CCc4ccccc4)C3=O)CC2)c1C 22912953 FICLIVRIAAKSBV-HHHXNRCGSA-N 477.609 2.760 0 40 JFAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCCN2CCN(C)CC2)ccc1Cl 22935037 JEFSFSQGPUJPMH-UHFFFAOYSA-N 465.019 2.817 0 40 JFAB O=C([C@@H](Sc1nc(C2CC2)nc2c1c(=O)nc(O)n2C1CC1)c1ccccc1)N1CCOCC1 23563164 JJCVWSIDUZHCOQ-SFHVURJKSA-N 479.562 2.797 0 40 JFAB Cc1ccc(-c2noc([C@H](C)N3CCN(C(=O)Cn4nc(-c5cccs5)oc4=O)CC3)n2)cc1 24875780 IHAFCKCGUOIICZ-INIZCTEOSA-N 480.550 2.829 0 40 JFAB C[C@H](OC(=O)C1=NN(c2ccc(F)cc2)[C@H](C(N)=O)C1)C(=O)Nc1nc(-c2ccccc2)cs1 25054386 AHDAGVNNTHCBNO-DJJJIMSYSA-N 481.509 2.940 0 40 JFAB CCOC(=O)C1=C(CN2CCN(Cc3ccccn3)CC2)N(CC)C(=O)N[C@@H]1c1ccccc1 28631949 IGXDMGRVLGWGSQ-XMMPIXPASA-N 463.582 2.803 0 40 JFAB NC(=O)Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1 32045838 FLSLSABKJGIXIX-UHFFFAOYSA-N 451.548 2.907 0 40 JFAB COc1ccccc1NC(=O)Cn1ncn2c(C)c(C(=O)NCc3ccc(C)cc3)c(C)c2c1=O 33293002 WDPZNJVXVNYZKZ-UHFFFAOYSA-N 473.533 2.999 0 40 JFAB CN1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(Cn4nnc5ccccc54)cc3)cc2)CC1 35388190 ZLPSMICQGXSTNP-UHFFFAOYSA-N 490.589 2.668 0 40 JFAB COc1ccc(NC(=O)Cn2ncn3nc(-c4ccc(Br)cc4)cc3c2=O)cc1 51316890 JNOKOSPTLUMRNY-UHFFFAOYSA-N 454.284 2.968 0 40 JFAB O=C(OC[C@@H]1CCCCN1C(=O)c1cn(-c2ccccc2)nn1)c1cn(-c2ccccc2)nn1 58017489 IHFCLRPNHIASPA-FQEVSTJZSA-N 457.494 2.700 0 40 JFAB CCOC(=O)C1=C(CN2CCN(C3CCCCC3)CC2)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1 67285897 LGKVVQYQNBSDBC-DEOSSOPVSA-N 486.613 2.825 0 40 JFAB COc1cccc(N2CCN(c3ncc(S(=O)(=O)c4ccc(OC)c(Cl)c4)c(N)n3)CC2)c1 67336101 PVRZFTBKLJCKDC-UHFFFAOYSA-N 489.985 2.889 0 40 JFAB O=C(c1cc(-c2ccc(Br)cc2)[nH]n1)N1CC(=O)N(CCc2ccccc2)C(=O)C1 72328190 RANXXZAKFZYKOR-UHFFFAOYSA-N 467.323 2.893 0 40 JFAB COc1cc(OC)c(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(F)c(F)c4)C(=O)[C@@H]32)cc1Cl 101169318 GNKRMIOVIMOWFN-ZWKOTPCHSA-N 479.827 2.567 0 40 JFAB Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)NCC(=O)N3CCc4ccccc4C3)CC2)cc1 101464824 ZXQSVGNPUNLUPQ-GRGXKFILSA-N 483.634 2.781 0 40 JFAB CCOC(=O)C1=C(COC(=O)C23C[C@@H]4C[C@H](CC(NC(C)=O)(C4)C2)C3)NC(=O)N[C@H]1c1ccccc1 102605507 BLVVUZZSWRPSIM-HMDUJSAJSA-N 495.576 2.876 0 40 JFAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 222450789 IEQXEOGHEIKCGG-OAQYLSRUSA-N 485.606 2.862 0 40 JFAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCSc3ncn[nH]3)cc2)cc1C 222680196 FSPGZSQYYSSBTR-UHFFFAOYSA-N 461.569 2.510 0 40 JFAB C[C@@H](C(=O)NCCC1=CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(C)(=O)=O 222816064 CAKSGSFRMNXMSB-KRWDZBQOSA-N 470.035 2.955 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 223652134 RYBZMMWEFJMHRM-HXUWFJFHSA-N 459.612 2.931 0 40 JFAB O=C(Cc1cccc(Br)c1)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224350478 PTBKWQUKZBMTAV-UHFFFAOYSA-N 467.385 2.971 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 224567046 RRLNGFOXNYLQEA-JOCHJYFZSA-N 475.611 2.713 0 40 JFAB Cc1ccc(C)c(N(CC(=O)NCc2cccc(CN3CCCC3)c2)S(=O)(=O)N(C)C)c1 224615866 WGCRVSJOHPKCDD-UHFFFAOYSA-N 458.628 2.828 0 40 JFAB CC(C)n1c(=O)sc2cc(NC(=O)CN(c3ccc4c(c3)OCCO4)S(C)(=O)=O)ccc21 225148170 GVQZLWKSYGIMND-UHFFFAOYSA-N 477.564 2.820 0 40 JFAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 260979909 NYBRHLCZPJHKDW-UXHICEINSA-N 489.638 2.956 0 40 JFAB COc1cc([C@H]2CC(=O)N=C3N=CNN32)ccc1OCC(=O)Nc1ccc(Br)c(C)c1 409377676 KEUMXPHTYRXHRS-MRXNPFEDSA-N 486.326 2.960 0 40 JFAB C[C@@]1(c2ccc(NC(=O)c3cccc(NC(=O)[C@H]4Cc5ccccc5O4)c3)cc2)NC(=O)NC1=O 517369306 PDEMEARXADKAOA-RLWLMLJZSA-N 470.485 2.936 0 40 JFAB Cn1c(O)nc2ncc(-c3cccc(C(=O)Nc4ccc([C@@]5(C)NC(=O)NC5=O)cc4)c3)cc21 547788689 XTTBOXZKPDHWDW-XMMPIXPASA-N 456.462 2.648 0 40 JFAB Cc1cc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2C)ccc1F 1080228 IBZMMFSSFOLWON-UHFFFAOYSA-N 481.553 2.969 0 40 JFAB CO[C@@H]1[C@H](CO)O[C@H](Oc2ccc(C(=C3CCCCC3)c3ccc(O)cc3)cc2)[C@H](O)[C@@H]1O 5430986 ISZALBKYPNOAOA-CVCYMHMSSA-N 456.535 2.991 0 40 JFAB CCCOc1ccc(N2C(=O)C[C@@H](N(Cc3ccc4c(c3)OCO4)C(=O)/C=C/C(=O)O)C2=O)cc1 6500742 WZZZRGQKSSRPHP-JBVUFVISSA-N 480.473 2.506 0 40 JFAB CCOC(=O)c1nnsc1Sc1c(C(=O)OCC)nnn1-c1ccc(OCC)cc1N 8694502 JDVJLYYXQOKBCU-UHFFFAOYSA-N 464.529 2.604 0 40 JFAB O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)NC(c1ccccc1)c1ccccc1 8756851 HSGCKTSSGISTPJ-UHFFFAOYSA-N 466.559 2.992 0 40 JFAB O=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 9119539 AIUZCHUWURRSNK-UHFFFAOYSA-N 485.606 2.757 0 40 JFAB COc1cc(OC)cc(C(=O)NC(=S)NCc2ccc(-c3nn4c(C)nnc4s3)cc2)c1 9142257 CXBQSYUDEHPQIR-UHFFFAOYSA-N 468.564 2.983 0 40 JFAB CCOCCc1nnc(NC(=O)C2CCN(C(=O)[C@@H]3CC(=O)N(c4ccc(C)cc4)C3)CC2)s1 9191089 JJNVMRGEIARGNW-GOSISDBHSA-N 485.610 2.656 0 40 JFAB O=C(NCCC(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)Nc1ccccc1 9465790 XUTIVMFKMBJGTF-UHFFFAOYSA-N 484.500 2.750 0 40 JFAB Cc1csc(NC(=O)CSc2ccc3nnc(CCNC(=O)c4ccccc4)n3n2)n1 9578395 KUHNLSRGGFKERD-UHFFFAOYSA-N 453.553 2.593 0 40 JFAB COc1ccc(-n2c(-c3ccccc3)cn3c4c(=O)n(CCCO)c(=O)n(C)c4nc23)cc1Cl 9713413 BHFZIBYDXJCRRT-UHFFFAOYSA-N 479.924 2.850 0 40 JFAB NC(=O)c1c(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cccs2)sc2c1CCCCC2 10187015 FHLXLSDGIOAXEN-ZDUSSCGKSA-N 453.611 2.969 0 40 JFAB COC(=O)C1=C(CS(=O)(=O)c2ccc(OC)c(OC)c2)NC(=O)N[C@H]1c1cccc(Cl)c1 10273540 FCYXVKBKQSUPIY-IBGZPJMESA-N 480.926 2.612 0 40 JFAB COC(=O)C1=C(CS(=O)(=O)c2ccc(OC)c(OC)c2)NC(=O)N[C@H]1c1ccc(Cl)cc1 10273872 MHLFWBGYEFTTMD-IBGZPJMESA-N 480.926 2.612 0 40 JFAB CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)c3ccc(S(C)(=O)=O)cc3)CC2)cc1 10967324 OJNBFGVZYUEROG-INIZCTEOSA-N 492.619 2.571 0 40 JFAB O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)Nc1ccc(N2CCCC2)cc1 12587733 VQIAQSZGVNFEKC-UHFFFAOYSA-N 463.003 2.885 0 40 JFAB O=C(CN1CCN(c2ccccc2)CC1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl 13056325 LQFNPMIWFUQINP-UHFFFAOYSA-N 463.003 2.885 0 40 JFAB C[C@H]1Oc2ccc(NC(=O)c3ccc(NC(=O)CSc4nncn4C)cc3)cc2NC1=O 13128883 SAUKNIWLYASNCK-GFCCVEGCSA-N 452.496 2.518 0 40 JFAB COc1ccc(C(=O)N(CCC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1OC 14579230 HCXGKDGZTPDQLR-UHFFFAOYSA-N 466.538 2.877 0 40 JFAB COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)CCC(=O)c3ccc(Cl)s3)CC2)c1 15092035 BHLSRTOJKKSWRO-UHFFFAOYSA-N 486.999 2.915 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3O)c(=O)n2[C@@H]1c1cccs1 17296835 PNANHSFSNKRTSS-QIPHDZALSA-N 456.545 2.574 0 40 JFAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCOCC1)c1cccc(C(F)(F)F)c1 19856151 DFUDWPHELUPTOY-UHFFFAOYSA-N 485.484 2.583 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)N3C[C@@H](C)C[C@@H](C)C3)CC2)cc1C 21611319 NDEIDCIQKWCKNJ-CALCHBBNSA-N 450.601 2.752 0 40 JFAB CC(C)(C)OC(=O)N1CCN(C(=O)O[C@@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1 22053693 WCXISODDJDGVCJ-GOSISDBHSA-N 474.905 2.873 0 40 JFAB in-vitro C[C@@H](C(=O)NC12CC3CC(CC(C3)C1)C2)N1CCN(Cc2nc(O)c3sccc3n2)CC1 22783320 BOLCSTKSNZROST-KSKOPSKJSA-N 455.628 2.988 0 40 JFAB C[C@@H]1C[C@@H](C)CN(C(=O)CN2CCN(CC(=O)Nc3ccccc3C(=O)Nc3ccccc3)CC2)C1 22788439 RYLYWFNODCGPJP-FGZHOGPDSA-N 491.636 3.000 0 40 JFAB O=C(Cn1nc(S(=O)(=O)c2ccccc2)ccc1=O)Nc1ccc(Br)cc1F 23126259 BZCJSUYXLBVECB-UHFFFAOYSA-N 466.288 2.616 0 40 JFAB Cc1cnc2c(S(=O)(=O)N3CCN([C@@H](C)C(=O)Nc4ccc(Cl)cn4)CC3)cccc2c1 24670155 QCLNBNZHROWMNG-INIZCTEOSA-N 473.986 2.925 0 40 JFAB CN1CCN(S(=O)(=O)c2cccc(C(=O)N[C@@H](c3ccc(Cl)cc3)c3nccn3C)c2)CC1 29769021 JOXBHNGDLASSOE-NRFANRHFSA-N 488.013 2.529 0 40 JFAB O=S1(=O)CC[C@H](S(=O)(=O)c2cccc(S(=O)(=O)Nc3ccc(Cl)cc3Cl)c2)C1 31773050 BPZXHZOEQGHUOC-AWEZNQCLSA-N 484.404 2.755 0 40 JFAB O=S(=O)(NC1CCCC1)c1ccc(S(=O)(=O)N2CCN(C3CCCCC3)CC2)cc1 36316813 WDTJBJVEGNBCGA-UHFFFAOYSA-N 455.646 2.547 0 40 JFAB COc1ccc(CCN2C(=O)[C@@H](CCC(=O)NCCc3ccc(OC)c(OC)c3)N=C2O)cc1 36601460 BECMUQQEVXOZFL-HXUWFJFHSA-N 469.538 2.519 0 40 JFAB biogenic CCn1nc(C(=O)OCc2nc(N)nc(Nc3ccc(Cl)cc3)n2)c2ccccc2c1=O 40018210 ABOUAIFNSSYDOC-UHFFFAOYSA-N 451.874 2.938 0 40 JFAB CSc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(C(=O)N(C)C)cc3)CC2=O)cc1 40051763 VLKVDPYJBZNUGF-INIZCTEOSA-N 455.536 2.645 0 40 JFAB COc1cc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3cccc(Cl)c3)C2)cc(OC)c1OC 40072534 JWCBFDINBWSGQO-ZDUSSCGKSA-N 462.886 2.901 0 40 JFAB CCOC(=O)c1c(S(=O)(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)n[nH]c1C 40150894 NKYBEPZPPNREOG-UHFFFAOYSA-N 484.600 2.569 0 40 JFAB COc1cccc(CNC(=O)Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3ccccc32)c1OC 51357861 INSSZAINMYUPHZ-UHFFFAOYSA-N 477.492 2.684 0 40 JFAB COc1ccccc1NC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2sccc21 57428202 DVBFUBNCADHIPE-UHFFFAOYSA-N 465.487 2.649 0 40 JFAB COc1ccccc1NC(=O)c1ccc(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)cc1 58160708 AWXNINRSXTZDNM-UHFFFAOYSA-N 462.506 2.937 0 40 JFAB COc1ccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccc(OC)cc3OC)c2=O)cc1 67694773 QQTSODVSUPROKT-UHFFFAOYSA-N 481.530 2.938 0 40 JFAB Cc1cc(C(=O)Nc2ccc([C@@H](O)[C@H]3COCC(=O)N3CCCc3ccccc3)cc2)n(C)n1 77262218 URKNOEQRXOVOCD-ILBGXUMGSA-N 462.550 2.874 0 40 JFAB biogenic,in-vitro CCS(=O)(=O)N(C)C1CCN(C(=O)c2ccc(Cl)c(I)c2)CC1 78720778 IHTBBOCWLAHLMH-UHFFFAOYSA-N 470.760 2.831 0 40 JFAB CCOc1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N(C)C)cc1)n2CCOC 100873209 LYZUXCQEGUVLIT-DQRAZIAOSA-N 463.581 2.739 0 40 JFAB CCOC(=O)C1=C(COC(=O)C23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)NC(=O)N[C@@H]1c1ccc(C)o1 104862267 AEKIFCXUZVOLSD-MWNXFGNRSA-N 458.511 2.634 0 40 JFAB Cc1ccccc1[C@H]1c2sc(=O)[nH]c2S[C@@H]2[C@H]3C[C@@H]([C@@H]4C(=O)N(CCC(=O)O)C(=O)[C@@H]43)[C@@H]12 105685381 QSFRAHJSAUCHEZ-DCODBMFOSA-N 470.572 2.693 0 40 JFAB CCCNS(=O)(=O)c1ccc(CCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cc1 222873492 PTVHSNJKIGSSTD-UHFFFAOYSA-N 467.613 2.505 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 223994588 ZDVPZRKWTDYACK-SFHVURJKSA-N 493.601 2.934 0 40 JFAB O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1CCN1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1 245226507 ZUVXXZLBFXDALY-ZCLUNYJNSA-N 452.555 2.878 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@](COc3ccccc3)(CC(=O)N3CCOCC3)C2)cc1 257221563 DPPFMMOXNOSXQA-VWLOTQADSA-N 488.606 2.794 0 40 JFAB O=C(C[C@]1(COc2ccccc2)CCCN(S(=O)(=O)c2cccc(F)c2)C1)N1CCOCC1 257256767 KMULNRRIDBPMFB-XMMPIXPASA-N 476.570 2.925 0 40 JFAB CC(C)C[C@]1(O)CCN(C(=O)Cn2ncc3ccccc3c2=O)C[C@@H]1Oc1ccc(F)cc1 257302725 SEBGADPXXFPSEN-WIOPSUGQSA-N 453.514 2.993 0 40 JFAB Cc1nccn1-c1cccc([C@H]2CCCN2C(=O)CN2C(=O)N(C)C3(CCCCC3)C2=O)n1 257320646 VXSIJADQJADVJQ-LJQANCHMSA-N 450.543 2.836 0 40 JFAB Cc1ccc(CN(C(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)[C@H](C)C(=O)NC(C)C)cc1 260774491 XMMQNLVLXHFORG-HXUWFJFHSA-N 474.627 2.550 0 40 JFAB COC(=O)[C@@H]1CN(C(=O)[C@H]2CCCN(S(=O)(=O)c3cc(C)ccc3C)C2)c2ccccc2O1 260833398 WEWZHXIJWJHLOC-RXVVDRJESA-N 472.563 2.671 0 40 JFAB O=C(NCCCN1CCOCC1)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2ccccc2Cl)C1 408576323 GLFWWWMVBQFDPG-SFHVURJKSA-N 484.984 2.784 0 40 JFAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(C(N)=O)cc1)c1ccccc1 409389176 MRRQBJUJVVPDQI-UHFFFAOYSA-N 453.520 2.937 0 40 JFAB COc1cc2cc(CN(C[C@H]3CCCO3)S(=O)(=O)c3ccccc3)c(=O)[nH]c2cc1OC 918958 NCLAUKOZCNWTJW-GOSISDBHSA-N 458.536 2.915 0 40 JFAB COc1ccc2nc(NC(=O)c3ccc(OC)c(S(=O)(=O)N4CCOCC4)c3)sc2c1 3250135 XVACHKPWICZAMG-UHFFFAOYSA-N 463.537 2.587 0 40 JFAB C[C@@H](OC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)C(=O)N1CCc2ccccc21 3544818 VBQTWEMFCQJXSO-MRXNPFEDSA-N 454.504 2.893 0 40 JFAB COCCNC(=O)CSc1nnc(-c2cc(OC)c(OC)c(OC)c2)n1-c1ccccc1F 3596468 WEAYUZABGNUCAR-UHFFFAOYSA-N 476.530 2.954 0 40 JFAB COc1ccc(CCN2C(=O)N[C@](NC(=O)c3ccccc3F)(C(F)(F)F)C2=O)cc1OC 3627391 SMROQYNLQIRVMN-FQEVSTJZSA-N 469.391 2.626 0 40 JFAB O=C1N[C@](NS(=O)(=O)c2ccccc2)(C(F)(F)F)C(=O)N1c1ccc(F)c(Cl)c1 3641251 KLHYHULNCNQUGP-OAHLLOKOSA-N 451.785 2.772 0 40 JFAB C[C@@H](OC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc(N2CCOCC2)cc1 4057809 UUJFJAGJMQQHJA-ZFGQVMFLSA-N 469.582 2.726 0 40 JFAB Cc1ccc(NC(=O)CNc2cccc(Br)c2)cc1S(=O)(=O)N1CCOCC1 9130938 UIZVFFBLFONNHM-UHFFFAOYSA-N 468.373 2.829 0 40 JFAB COc1ccccc1-c1nnc(SCC(=O)N2CCN(C(C)=O)CC2)n1-c1ccccc1 9130995 MOBIPTCEYVJWEM-UHFFFAOYSA-N 451.552 2.726 0 40 JFAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)Cn2c(=O)c(F)cn([C@H]3CCCO3)c2=O)cc1 9155612 KTKRNSVXVPAMBQ-ISKFKSNPSA-N 492.507 2.845 0 40 JFAB CN1CCN(c2ccccc2NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)CC1 9224319 YUJRCRBKHYXZJS-NRFANRHFSA-N 463.003 2.884 0 40 JFAB CSc1cccc(NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)c1 9467205 YVRYVMRPAJVHFX-UHFFFAOYSA-N 484.983 2.878 0 40 JFAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)Nc3ccc4c(c3)OCO4)c12 9581922 VJSBJOLESBYGAC-OAHLLOKOSA-N 454.508 2.958 0 40 JFAB O=C(NCC[C@H]1CCCCN1S(=O)(=O)c1ccccc1)C(=O)NCc1ccc(Cl)cc1 9742868 LTDGORKZRPOBHJ-LJQANCHMSA-N 463.987 2.706 0 40 JFAB C[C@@H]1c2ccsc2CCN1C(=O)CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21 9870225 OPLKBOARNQYGCK-OAHLLOKOSA-N 475.592 2.977 0 40 JFAB CCn1cnc2c1c(=O)n(CC(=O)N1CCc3sccc3[C@H]1C)c(=O)n2Cc1ccccc1 10425355 PSTFLVWNWJBAQE-MRXNPFEDSA-N 463.563 2.635 0 40 JFAB Cc1ccc(NC(=O)[C@H](C)OC(=O)Cc2c[nH]c3ccccc23)cc1S(=O)(=O)N1CCOCC1 10634193 BUOUQCYZUHASAF-KRWDZBQOSA-N 485.562 2.610 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCC(=O)N3CCc4sccc4C3)CC2)c1 10922451 JEJRIMCPYHUFKG-UHFFFAOYSA-N 475.636 2.563 0 40 JFAB Cc1cc(C)n2nc(SCc3ccccc3C(=O)N3CCN(C[C@@H]4CCCO4)CC3)nc2n1 12568900 VAHKERIGGFFIOQ-FQEVSTJZSA-N 466.611 2.970 0 40 JFAB C[C@H](C(=O)NC(C)(C)C)N(C(=O)C[S@](=O)CC(=O)Nc1ccc(F)cc1)c1ccccc1F 12708918 MJSKOPZZJSOIHF-CAROCFPZSA-N 479.549 2.988 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCCN(Cc2cc3c(cc2Br)OCCO3)CC1 12855780 NTZODRHNQVFIDK-UHFFFAOYSA-N 486.388 2.722 0 40 JFAB COc1ccc(CCNC(=O)COc2ccc3nc4n(c(=O)c3c2)CCCCC4)cc1OC 12901181 CIBKWBQWSBFUPK-UHFFFAOYSA-N 451.523 2.878 0 40 JFAB biogenic COc1ccc(S(=O)(=O)N2CCC(NS(=O)(=O)c3c(C)cc(C)cc3C)CC2)cc1 12921918 MFADZTSIULBVNU-UHFFFAOYSA-N 452.598 2.752 0 40 JFAB CNC(=O)[C@H]1CN(C(=O)/C=C/c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c2ccccc2O1 13113530 GMGULUOSOAEDNZ-MEWQITQSSA-N 483.590 2.805 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccs3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 13602951 RQQGGPAHTWASFP-YWFITGJYSA-N 470.572 2.877 0 40 JFAB O=C(CN1CCN(S(=O)(=O)c2ccccc2Br)CC1)NCCSc1ccccc1 14068886 HAHUIXLWXCDELS-UHFFFAOYSA-N 498.468 2.664 0 40 JFAB O=C(CCNS(=O)(=O)c1ccc(F)cc1)OCc1nc2ccccc2c(=O)n1Cc1ccco1 14236614 VBCDNHXWEDEPEW-UHFFFAOYSA-N 485.493 2.589 0 40 JFAB COc1cccc([C@H](CNC(=O)[C@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)N2CCCC2)c1 14242847 YTFWHYMXIJWTHN-REWPJTCUSA-N 496.633 2.809 0 40 JFAB O=C(Cn1c(C(F)(F)F)nc2ccccc21)OCC(=O)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 14636755 JRWWVQDHSHHFJT-OAHLLOKOSA-N 487.500 2.557 0 40 JFAB CCOc1ccccc1C(=O)N1CCN(c2ncnc3c2nnn3-c2ccc(OC)cc2)CC1 15884042 XVPOSMOHCCVDNJ-UHFFFAOYSA-N 459.510 2.580 0 40 JFAB O=C(O[C@H](C(=O)NC1CC1)c1ccccc1)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 18017520 FXVQXFIIUQETCE-NRFANRHFSA-N 478.517 2.929 0 40 JFAB COc1ccc(S(=O)(=O)NCc2ccc(OC)c(OC)c2)cc1I 19933686 SHPGBLLPYKPUFU-UHFFFAOYSA-N 463.293 2.796 0 40 JFAB CCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(C/C=C/c3ccccc3)CC2)c(C)c1 19943757 RXIQAVRGXZUPQG-JXMROGBWSA-N 471.623 2.920 0 40 JFAB O=C(NCCc1ccc(S(=O)(=O)N2CCCC2)cc1)C(=O)Nc1ccc(Br)cc1 22228933 PRBYWJFISRXGIZ-UHFFFAOYSA-N 480.384 2.531 0 40 JFAB CCOCCCNC(=O)c1cc(OC)c(OC)cc1N(Cc1ccccc1)S(C)(=O)=O 22253664 XHECQJNROTUQGT-UHFFFAOYSA-N 450.557 2.826 0 40 JFAB Cc1cc(F)ccc1S(=O)(=O)Nc1ccc(C(=O)N2CCN(C[C@H]3CCCO3)CC2)cc1 22386277 HMEJHCYMBWSXDO-OAQYLSRUSA-N 461.559 2.872 0 40 JFAB C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(Cc2cccs2)CC1 22919666 QMDHZXLYKWSRBO-SFHVURJKSA-N 462.641 2.677 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)c2ccccc2S(C)(=O)=O)c1 22924923 DHBXUBLXHAPZAV-UHFFFAOYSA-N 479.624 2.973 0 40 JFAB COc1ccc(-c2c(C)c3ccc(OCCN4CCN(CCO)CC4)cc3oc2=O)cc1OC 22934483 FJPOSFVCWXTUDP-UHFFFAOYSA-N 468.550 2.774 0 40 JFAB biogenic COc1ccc(CNC(=O)[C@@H](C)OC(=O)[C@@]23CCC(=O)N2c2ccccc2S3)cc1OC 24835076 ANMFSOGOYLUVQV-FATZIPQQSA-N 456.520 2.881 0 40 JFAB Cc1cc(CN2C(=O)c3ccccc3C2=O)cc(C(=O)Nc2ccc(N3CCOCC3)nc2)c1O 31537568 JJSGELINGMUCRH-UHFFFAOYSA-N 472.501 2.981 0 40 JFAB O=C(C[C@@H]1N=C(O)N(Cc2ccc3c(c2)OCO3)C1=O)N1CCC(O)(c2ccc(Cl)cc2)CC1 32097282 LTOCHUBESNUSER-SFHVURJKSA-N 485.924 2.594 0 40 JFAB CCN(CC)S(=O)(=O)c1cccc(C(=O)NCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)c1 32845313 IGUMJKJOFVFPIP-UHFFFAOYSA-N 483.594 2.888 0 40 JFAB COc1cc(C(=O)N[C@@H](C(=O)Nc2ccc(F)c(NS(C)(=O)=O)c2)C(C)C)cc(OC)c1OC 32909867 KRKHIJLYXNXBKL-LJQANCHMSA-N 497.545 2.616 0 40 JFAB Cc1ccc(-c2cc(C(=O)N3CCN(c4ccccn4)CC3)nn2[C@H]2CCS(=O)(=O)C2)cc1C 33325767 KMXMSLPBSVMMHP-NRFANRHFSA-N 479.606 2.884 0 40 JFAB COc1cc(N2C(=O)[C@H]3[C@H]4CCCN4[C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc(OC)c1OC 33821730 VVTHMNLMKPXMCH-RWIMWJNXSA-N 497.935 2.797 0 40 JFAB COc1ccc(CNC(=O)Cn2nc3c4cc(-c5ccc(Cl)cc5)nn4ccn3c2=O)cc1 38487402 HVDQFYSOYNGGRF-UHFFFAOYSA-N 462.897 2.789 0 40 JFAB O=c1c2cc3c(=O)n(CCc4ccc(F)cc4)c(=O)c3cc2c(=O)n1CCc1ccc(F)cc1 59484445 LTPFFJKJCCODIT-UHFFFAOYSA-N 460.436 2.676 0 40 JFAB CC(=O)Nc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4[C@H](C)CCC[C@H]4C)[nH]c(=O)c32)cc1 59816844 RKQHXCRYWBNWQF-PBFPGSCMSA-N 452.515 2.560 0 40 JFAB CCNC(=O)[C@@H]1CCCN(c2nc3ncn(CC(=O)Nc4cc(F)ccc4Cl)c(=O)c3s2)C1 67226368 AFRBIAXIJNSGLX-GFCCVEGCSA-N 492.964 2.637 0 40 JFAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCc3ccccc3)Oc3ccccc32)cc1OC 222978284 QQORFPLJNOPERQ-QHCPKHFHSA-N 468.531 2.977 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1F)S(C)(=O)=O 224681475 XUGKGFMQHRAGIF-SFHVURJKSA-N 463.575 2.844 0 40 JFAB CC(C)c1ccc(N2C(=O)N[C@@H](CCC(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)C2=O)cc1 257199244 XMBWUKBXLGKHAC-DSKINZAPSA-N 462.550 2.823 0 40 JFAB Cc1nccn1Cc1ccccc1C(=O)N1CC[C@@](O)(CN2CCN(c3ccccc3)CC2)C1 257277105 NWLILZDEIZDYAE-HHHXNRCGSA-N 459.594 2.639 0 40 JFAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCCCN1CCOCC1)c1ccc(C)c(C)c1 408619342 HIPWZDOOKVJERD-UHFFFAOYSA-N 489.638 2.654 0 40 JFAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc(OC)c1O 409146587 UQQIQGLCJUULHA-DEDYPNTBSA-N 499.545 2.921 0 40 JFAB O=C(CN1C(=O)S/C(=C\c2coc3c(Cl)cc(Cl)cc3c2=O)C1=O)N1CCOCC1 409387223 OOHHOULGNGKVSJ-RZNTYIFUSA-N 469.302 2.995 0 40 JFAB CC(C)CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccc(Cl)cc1 1009511 BMYOVTIFCQESIH-AWEZNQCLSA-N 452.964 2.655 0 40 JFAB O=C(CCC(=O)N(CC(=O)NC1CCCC1)Cc1ccc2c(c1)OCO2)Nc1ccccn1 4092184 QYBJUDXCUNXGBH-UHFFFAOYSA-N 452.511 2.617 0 40 JFAB O=C(Nc1nn2cc(-c3ccccc3)nc2s1)c1cccc(S(=O)(=O)N2CCOCC2)c1 6153624 GOABQSHAWNRILT-UHFFFAOYSA-N 469.548 2.731 0 40 JFAB CC(C)CN(C(=O)COC(=O)c1cccc(NC(=O)OC(C)(C)C)c1)[C@@H]1CCS(=O)(=O)C1 9113952 IEPMYBCRMJVSNZ-GOSISDBHSA-N 468.572 2.862 0 40 JFAB CC(C)Cn1c(N)c(C(=O)COC(=O)c2c(Cl)ccc(Cl)c2Cl)c(=O)n(C)c1=O 9120295 WSIXVNFWWBWRCL-UHFFFAOYSA-N 462.717 2.785 0 40 JFAB O=C(CCNS(=O)(=O)c1cccs1)Nc1ccc2nc(N3CCOCC3)sc2c1 9495152 OHVOGRJWNLZNGN-UHFFFAOYSA-N 452.583 2.502 0 40 JFAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2)C1=O 9691254 NNTZRONVFGVTDO-DEOSSOPVSA-N 487.545 2.796 0 40 JFAB O=C(NCCc1ccc(Cl)cc1)C(=O)NCC[C@H]1CCCCN1S(=O)(=O)c1ccccc1 9743011 MKNDYMHBWVCKBD-HXUWFJFHSA-N 478.014 2.748 0 40 JFAB CCOC(=O)C1=C(CS(=O)(=O)c2ccc(Cl)cc2)NC(=O)N[C@H]1c1ccc(O)c(OC)c1 9969362 MHKCZDRNRVVCHT-IBGZPJMESA-N 480.926 2.699 0 40 JFAB CN(C)S(=O)(=O)c1ccc(NC(=O)COc2ccccc2C(=O)NCc2ccccc2)cc1 9987088 PLXDOTDXBOTQGY-UHFFFAOYSA-N 467.547 2.884 0 40 JFAB Cc1cn2c3c(=O)n(CC(=O)OCc4ccccc4)c(=O)n(C)c3nc2n1[C@@H](C)c1ccccc1 10233496 QEHLAXSFICKIFC-SFHVURJKSA-N 471.517 2.811 0 40 JFAB O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)Nc1ccc(Br)cc1Cl 10637139 TWOXOYOFIFRHOC-UHFFFAOYSA-N 474.764 2.687 0 40 JFAB Cc1cccc2c(=O)c(-c3ccc4c(c3)OCO4)c(NC(=O)CN3CCC(C(N)=O)CC3)oc12 11691995 KWOONAODEOHTPH-UHFFFAOYSA-N 463.490 2.633 0 40 JFAB COCCCNC(=O)c1cc(-c2ccc(OC)cc2)nc2c1c(C)nn2[C@H]1CCS(=O)(=O)C1 11696158 OOBNZMXWLBHBGV-KRWDZBQOSA-N 472.567 2.541 0 40 JFAB O=C(Cn1c(=O)c2c(ncn2C2CCCC2)n(Cc2ccccc2)c1=O)Nc1ccc2c(c1)OCO2 12507039 IKTAFNMLNWZLGI-UHFFFAOYSA-N 487.516 2.891 0 40 JFAB CC(=O)c1cc2c(cc1NC(=O)CSc1ccc(S(=O)(=O)N3CCCC3)cn1)OCO2 12632241 KXJSDXLSDVCVPK-UHFFFAOYSA-N 463.537 2.528 0 40 JFAB CC(C)[C@@H](NC(=O)C1CCCCC1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1 12729912 AFTZLAPYBORKEB-HXUWFJFHSA-N 471.570 2.519 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3c(C)nn(-c4ccc(F)cc4)c3C)CC2)cc1 12783813 IAPUZROPTODISP-UHFFFAOYSA-N 472.542 2.784 0 40 JFAB CN(C)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccc(C(C)(C)C)cc3)C2=O)cc1 13042405 FMMRMQQZHRNRED-XMMPIXPASA-N 486.594 2.640 0 40 JFAB CSCC[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)NC(=O)NC1CCCCC1 13097358 RABOAHRDWHWWIX-QGZVFWFLSA-N 469.991 2.893 0 40 JFAB O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1)c1ccccc1 13102698 KNMVRJYDLHCAKH-VWLOTQADSA-N 491.613 2.702 0 40 JFAB O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCN(C[C@@H](O)COc2ccc3ccccc3c2)CC1 13108697 IKYRMSVHOLIUBT-JOCHJYFZSA-N 498.601 2.747 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCN(CC(=O)Nc2ccc(-c3ccccc3)cc2)CC1 13128623 QYFBRUQFTRABJN-UHFFFAOYSA-N 454.552 2.903 0 40 JFAB CCC(C)(C)NC(=O)CN(C(=O)CCC(=O)Nc1nccs1)c1ccc2c(c1)OCCO2 13501862 JFZJUYMYTUYZEU-UHFFFAOYSA-N 460.556 2.971 0 40 JFAB COc1cc([C@@H]2NC(=S)N[C@@](O)(C(F)(F)F)[C@@H]2C(=O)c2cccs2)cc(OC)c1O 13555281 LMEPSFLTZMBAJG-DCGLDWPTSA-N 462.471 2.740 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H]3C(=O)NCCc3ccccc3)CC2)cc1 13752077 PBVHTOXSXXMVED-DEOSSOPVSA-N 483.634 2.746 0 40 JFAB COc1ccc(C2=NN3[C@H](C2)c2ccccc2OC32CCN(S(C)(=O)=O)CC2)c(OC)c1 13811164 KHFXATHRMZHQNT-HXUWFJFHSA-N 457.552 2.999 0 40 JFAB O=C(NC[C@H]1CCCO1)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 15638791 WTMHZALERNDVJB-LJQANCHMSA-N 489.569 2.774 0 40 JFAB COC(=O)c1c(N2C(=O)[C@H]3[C@H](C2=O)[C@@]2(C(=O)Nc4c(C)cccc42)N2CCC[C@H]32)sc(C)c1C 16033691 ORYPYSWFPIWMNC-YVJPQEEGSA-N 479.558 2.891 0 40 JFAB CC(=O)Nc1cccc(NC(=O)CN2C(=O)N[C@](C)(c3ccccc3Br)C2=O)c1 16046103 VBQMWFCVLHXEQW-HXUWFJFHSA-N 459.300 2.813 0 40 JFAB O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCN(c2ccc(F)cc2)CC1 16428069 DEIYSBPWYPOFCG-UHFFFAOYSA-N 461.559 2.728 0 40 JFAB COc1ccc(C2=NN(C(=O)CN(C)S(=O)(=O)c3c(C)noc3C)[C@H](c3ccco3)C2)cc1 19296518 JWXVECDHUPQHQU-IBGZPJMESA-N 472.523 2.891 0 40 JFAB O=C(C1CCC(Cn2nnc3ccccc3c2=O)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 20412046 ULXXPRBPEMHEDN-UHFFFAOYSA-N 489.576 2.671 0 40 JFAB Cc1ccccc1Nc1nc(N)nc(CN2CCN(Cc3nc4sc(C)c(C)c4c(=O)[nH]3)CC2)n1 22927375 VGWUDMWPHUZFLF-UHFFFAOYSA-N 491.625 2.738 0 40 JFAB COC(=O)[C@H]1CCCN1C(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 24836004 NUQVZIYKSSVFFD-MRXNPFEDSA-N 482.908 2.924 0 40 JFAB O=C(Cn1c(CN2CCOCC2)nc2sc3c(c2c1=O)CCCC3)N1CCc2ccccc21 25664508 YGWHSWBHONWLGK-UHFFFAOYSA-N 464.591 2.758 0 40 JFAB CCS(=O)(=O)N1C[C@H](C(=O)Nc2sc3c(c2C(=O)OC)CCCC3)Oc2ccccc21 26112729 QZVTUARYVYZNKR-MRXNPFEDSA-N 464.565 2.969 0 40 JFAB CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)[C@H]1CC(=O)N(c3ccc(C)c(F)c3)C1)n2CCC 26449204 HLVQTKKVAVAEOU-INIZCTEOSA-N 499.543 2.640 0 40 JFAB CCOc1cc(/C=c2/sc3nc([C@H]4COc5ccccc5O4)nn3c2=O)ccc1OC(C)=O 27020969 HCIWAXUVLPWTTN-YBCYLVPRSA-N 465.487 2.535 0 40 JFAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cccc(S(=O)(=O)N2C[C@@H](C)C[C@@H](C)C2)c1 32989013 HIEKGTOPISHQGE-KGVIQGDOSA-N 458.580 2.867 0 40 JFAB O=C(Cn1nc2ccc(Sc3cccc(F)c3)nn2c1=O)Nc1ccc2c(c1)OCCO2 33261764 PRRMIWBDKPJMSC-UHFFFAOYSA-N 453.455 2.591 0 40 JFAB CC[C@H](c1nnnn1C[C@H]1CCCO1)N(CCCO)Cc1cc2c(C)cc(C)cc2[nH]c1=O 33937060 YTMFZPDRPPWYBJ-DENIHFKCSA-N 454.575 2.646 0 40 JFAB CC[C@@H](CCNC(=O)CCCN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C)N1CCCC1=O 58268036 BOMIPFARVOQHLI-BVZFJXPGSA-N 454.571 2.673 0 40 JFAB Cn1cc(C(=O)N2CCCCCC2)c(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)n1 67337159 PLMOYPWRQBIRLI-UHFFFAOYSA-N 466.007 2.601 0 40 JFAB CN1CCN(Cc2ccccn2)C[C@@H]1c1nnc2ccc(C(=O)NCCc3cccs3)cn12 96156662 OOWXOSYEQAWMTG-OAQYLSRUSA-N 461.595 2.647 0 40 JFAB O=C1COc2ccc(C(=O)COC(=O)/C(=C\c3ccco3)n3nnnc3-c3ccccc3)cc2N1 97654850 PMWCNIMSNKFFIM-XDHOZWIPSA-N 471.429 2.688 0 40 JFAB COc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)c3)CC2=O)cc1 100398904 JKPKOMYUURAMBY-FHQRFLIISA-N 472.497 2.965 0 40 JFAB COCCn1/c(=N/C(=O)c2cccc(Br)c2)sc2cc(S(N)(=O)=O)ccc21 100872893 BVMLYYVNTRCHFJ-JZJYNLBNSA-N 470.370 2.500 0 40 JFAB Cn1/c(=N\C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)sc2cccc(F)c21 105776170 AJXDOZUDPKITCX-ZBJSNUHESA-N 469.947 2.794 0 40 JFAB Cc1ccccc1N(CCCC(=O)Nc1ccccc1C(=O)N1CCOCC1)S(C)(=O)=O 113968592 IOHWVRDOZHDKTI-UHFFFAOYSA-N 459.568 2.652 0 40 JFAB COc1ccccc1C(=O)NN1C[C@H](C(=O)OCC(=O)Nc2cc(Cl)ccc2Cl)CC1=O 139113337 UTOUPESZZRIIIZ-GFCCVEGCSA-N 480.304 2.677 0 40 JFAB Cc1ccc(-c2nnc(NC(=O)c3ccc(CS(=O)(=O)N4CCOCC4)cc3)s2)cc1 224823301 KGJLPXNYKVNJDJ-UHFFFAOYSA-N 458.565 2.928 0 40 JFAB COc1cccc(CN(C(=O)CN(c2ccccc2F)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1 260774428 XEVNQUCQNMRWIW-QGZVFWFLSA-N 479.574 2.542 0 40 JFAB COC[C@@H](C)NC(=O)CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1 408621683 PELKVMIYVNDWQL-OAHLLOKOSA-N 455.374 2.791 0 40 JFAB Cc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(/C=c3\sc4n(c3=O)CCN=4)o2)cc1 408834379 YMMDCVTUPKQWDM-HAHDFKILSA-N 493.610 2.664 0 40 JFAB CN(Cc1ccccc1)C(=O)C[C@@]1(COc2ccc(F)cc2)CN(C(=O)c2ccnnc2)CCO1 585287654 ZYSOLPRQWKFSRR-SANMLTNESA-N 478.524 2.955 0 40 JFAB Cn1nc(C(=O)N2CCC3(CCCCc4ccccc4OC[C@@H]4CCCN4C3=O)CC2)ccc1=O 643557771 XSMTVCVWBWTYCB-NRFANRHFSA-N 478.593 2.799 0 40 JFAB OC[C@@H](O)[C@H]1OCCCCCCOc2cccc(c2)N(Cc2cc3ccccc3[nH]2)C[C@@H](O)[C@H]1O 2037972632 LLWSYXMKEOXWDO-FPCALVHFSA-N 484.593 2.588 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)ccc3OC)c(=O)n2[C@@H]1c1cccs1 635027 LCJXPDABNGJTRC-JKALPCAWSA-N 470.572 2.877 0 40 JFAB O=C(CCN1C(=O)c2ccccc2C1=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 958058 LMFFRXNWQADGEG-UHFFFAOYSA-N 450.476 2.507 0 40 JFAB Cn1c(=O)c2c(nc(NC[C@@H](O)c3ccccc3)n2Cc2c(Cl)cccc2Cl)n(C)c1=O 2344647 RFRMFDKFBHQKBU-QGZVFWFLSA-N 474.348 2.934 0 40 JFAB O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1 2959061 XVRPBLOIAFOCGA-FGZHOGPDSA-N 484.647 2.761 0 40 JFAB O=C(c1cc(S(=O)(=O)Nc2ccccc2F)c(Cl)cc1Cl)N1CCN(CCO)CC1 3217937 JEWHOKKKKGKCMS-UHFFFAOYSA-N 476.357 2.683 0 40 JFAB Cc1nn(CCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c(C)c1Br 8397256 LXVUFJDTMWGHDU-UHFFFAOYSA-N 489.823 2.839 0 40 JFAB CSCC[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)Nc1cccc(C)c1 8694065 CXHJGNHZSHQTQP-NRFANRHFSA-N 491.635 2.506 0 40 JFAB COc1ccc(S(=O)(=O)NC[C@H](c2cccnc2)S(=O)(=O)c2ccccc2)cc1OC 9005304 ZSVFZWXMRIIRBR-OAQYLSRUSA-N 462.549 2.592 0 40 JFAB CC(=O)Nc1ccc2c(c1)OCCOCCOc1ccc(NC(C)=O)cc1OCCOCCO2 9514255 LJZFZONHBHJOJM-UHFFFAOYSA-N 474.510 2.866 0 40 JFAB O=C(c1ccc(N2CCCCC2=O)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9619623 PXZFGBAESUUIHQ-UHFFFAOYSA-N 499.589 2.512 0 40 JFAB C[C@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N1C(=O)N[C@@]2(CCCc3sccc32)C1=O 9639222 SZWCPIPTQCONTC-IQMFZBJNSA-N 454.552 2.695 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Oc2coc(CSc3nccn3C)cc2=O)cc1 9712944 WJDOACLQHKPXEF-UHFFFAOYSA-N 477.564 2.915 0 40 JFAB O=C(NCc1ccccc1F)C(=O)NC[C@@H](c1cccs1)S(=O)(=O)c1ccc(F)cc1 9741566 VIBCFDZSWMLEJK-IBGZPJMESA-N 464.515 2.974 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1CCC[C@@H]1c1cccs1 9817469 XXRGGTRPBICNDC-GOSISDBHSA-N 465.597 2.553 0 40 JFAB C[C@H]1Oc2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)NC[C@H]4CCCO4)c3)cc2NC1=O 9834481 WHLQTZZLCDGVMZ-IUODEOHRSA-N 479.942 2.769 0 40 JFAB COc1ccc(-n2nnc3c(N4CCN(C(=O)c5cccc(Br)c5)CC4)ncnc32)cc1 9850124 DAFJBBDGFYFYSS-UHFFFAOYSA-N 494.353 2.944 0 40 JFAB O=C(COc1ccccc1C(=O)Nc1ccccc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 9873011 LLVYBCNRSFHKOM-UHFFFAOYSA-N 495.557 2.977 0 40 JFAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccccc3)C2=O)c1 9873981 RBLGRWOJPCLYPA-VWLOTQADSA-N 492.557 2.917 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NCC(=O)Nc1ccc(N2CCCC2)cc1 9951314 NOFXBJSJTJFUNN-UHFFFAOYSA-N 488.610 2.757 0 40 JFAB COC(=O)c1cc(NC(=O)[C@H](C)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)cc(C(=O)OC)c1 10334736 KYFPFRNNDVJKKY-LBPRGKRZSA-N 498.941 2.715 0 40 JFAB Cc1ccc(NC(=O)[C@H](C)OC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1 10793690 WEUMJPLPAPJRSL-HNNXBMFYSA-N 466.943 2.853 0 40 JFAB COC(=O)c1sccc1NC(=O)CSc1ccc(S(=O)(=O)N2CCCCC2)cn1 10864657 KXIMFYWENWAGIV-UHFFFAOYSA-N 455.583 2.835 0 40 JFAB COc1cc(NC(=O)Cc2cccs2)c(C(=O)OCC(=O)N2C[C@@H](C)O[C@H](C)C2)cc1OC 11158689 FASIGHZGJOTCKN-HUUCEWRRSA-N 476.551 2.739 0 40 JFAB Cc1cc(NS(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2)ccc1Br 11906368 QMAKYLFRLSRULB-UHFFFAOYSA-N 459.343 2.625 0 40 JFAB CCOC(=O)c1ccc2nc(NC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)sc2c1 12421515 FMPRNZDBPBUENG-UHFFFAOYSA-N 475.548 2.746 0 40 JFAB COc1ccc([C@H](NC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)c2nccn2C)cc1 12507802 YJRIAHCFAYHNQP-NRFANRHFSA-N 454.552 2.660 0 40 JFAB O=C(CCNS(=O)(=O)c1ccccc1Br)Nc1ccccc1N1CCOCC1 12591571 YBUOFFFFOQWTPY-UHFFFAOYSA-N 468.373 2.593 0 40 JFAB C[C@@H](C(=O)NC(C)(C)C)N(C(=O)C[S@](=O)CC(=O)Nc1ccc(F)cc1)c1ccccc1F 12708927 MJSKOPZZJSOIHF-YHOYWCJOSA-N 479.549 2.988 0 40 JFAB O=C(OCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cccnc1SCC(F)(F)F 12853678 JEHWIFVQEJJOEP-UHFFFAOYSA-N 497.495 2.966 0 40 JFAB Cc1nn(C)c(C)c1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 12918620 NECHAPPLTFNZGJ-CQSZACIVSA-N 455.378 2.839 0 40 JFAB CC(C)(C)C(=O)COC(=O)c1ccccc1SCC(=O)NN1C(=O)NC2(CCCCC2)C1=O 12931201 LIICFGMDDAUGOY-UHFFFAOYSA-N 475.567 2.837 0 40 JFAB CCC1CCC2(CC1)NC(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N(CC)CC)cc1)C2=O 12977445 GRHYOKVOHZGDTR-UHFFFAOYSA-N 464.588 2.546 0 40 JFAB O=C(c1ccc(N2C(=O)CCC2=O)cc1)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 13004321 QCRSYQOAUOWVMA-UHFFFAOYSA-N 495.479 2.506 0 40 JFAB CCC(C)(C)NC(=O)[C@H](c1ccc(OC)cc1)N(CCOC)C(=O)Cn1nnc2ccccc21 13024559 UKPSSLYKDBXDFT-QHCPKHFHSA-N 467.570 2.961 0 40 JFAB C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)N[C@H]1CCCc2ccccc21 13623455 MBKKPRASOCXJJH-MBSDFSHPSA-N 469.607 2.786 0 40 JFAB C[C@H](NC(=O)CNC(=O)C1CCC(CNS(=O)(=O)c2ccc(F)cc2)CC1)c1ccccc1 13680721 PGXJGSHBNPNMPF-ZJRDLVKKSA-N 475.586 2.904 0 40 JFAB CS(=O)(=O)CC[C@H](C(=O)Nc1cccc(C(F)(F)F)c1)N1C(=O)c2ccccc2C1=O 14015632 JRUIJQJDQKEOTL-MRXNPFEDSA-N 454.426 2.743 0 40 JFAB C[C@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)Nc2ccc(S(C)(=O)=O)cc2)C1=O 14163549 HQZGFULZJOJWJV-HSZRJFAPSA-N 451.504 2.649 0 40 JFAB CC(C)[C@H](NCC(=O)NN1C(=O)N[C@](C)(c2ccccc2)C1=O)c1ccc2c(c1)OCCCO2 14183604 XGVCDKGVRMBFEA-WIOPSUGQSA-N 466.538 2.633 0 40 JFAB COc1ccc(C(=O)N[C@H](c2ccc(F)cc2)c2nccn2C)cc1S(=O)(=O)NC1CC1 14405369 AYWJYCQKXKQRAB-HXUWFJFHSA-N 458.515 2.528 0 40 JFAB Cc1sc(NC(=O)C2CC2)c(C(=O)O[C@@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)c1C 15512979 MPJOJTZHHHEBKC-NSHDSACASA-N 465.553 2.545 0 40 JFAB O=C1[C@@H]2[C@@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1CCc1ccccc1 16021822 PQDAMNOGOAJFQD-DFIMXKNXSA-N 485.515 2.737 0 40 JFAB CNC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1-c1c(C)cccc1C 16050948 CVHMAWRSSJVJBH-UHFFFAOYSA-N 459.597 2.640 0 40 JFAB O=C(NC1CCCCC1)N(CCCN1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 19292520 OQPYLYRHOKCMOX-UHFFFAOYSA-N 470.570 2.823 0 40 JFAB Cc1ccc(N(CC(=O)NCCCN2CCN(C)CC2)S(=O)(=O)c2ccc(Cl)cc2)cc1C 22935187 POHIEPWKWXISNL-UHFFFAOYSA-N 493.073 2.906 0 40 JFAB CCN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1)S(C)(=O)=O 26111478 QSUDLZUNAFLHIB-UHFFFAOYSA-N 451.570 2.509 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)NCC[C@](O)(c3ccc(C)o3)C(F)(F)F)CC2)cc1 26289197 FYQZIRRWRZKTJC-FQEVSTJZSA-N 489.516 2.753 0 40 JFAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc2)cc1C 26537603 FSNWOBBMAOFRNZ-UHFFFAOYSA-N 451.552 2.857 0 40 JFAB CCOc1ncccc1CNC(=O)c1cc(S(=O)(=O)NC2CC2)ccc1Br 31325011 WGIOPIMUQGUKDR-UHFFFAOYSA-N 454.346 2.614 0 40 JFAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCC[C@H]2C(=O)NCCOc2ccccc2F)c1 32865800 KEUZFYQYCDFBLB-IBGZPJMESA-N 497.976 2.529 0 40 JFAB CC(C)Oc1ccc(CCCNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)cc1 44850449 ZQKGWIRTOIGLDB-UHFFFAOYSA-N 451.564 2.975 0 40 JFAB COc1ccc(CN2CCN(c3ccc(S(=O)(=O)NC(C)(C)C)cn3)CC2)c(OC)c1OC 48299521 WQKKSDOIXVAKRM-UHFFFAOYSA-N 478.615 2.506 0 40 JFAB CN(C(=O)CCN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C)C1CCN(Cc2ccncc2)CC1 70006556 DKAAIEXRCFNTEW-MHZLTWQESA-N 475.593 2.894 0 40 JFAB CCn1c(CNC(=O)c2cccc(OC)c2)nnc1SCC(=O)Nc1cccc(C(=O)O)c1 72191505 IMHVHYLMXYGIDD-UHFFFAOYSA-N 469.523 2.666 0 40 JFAB Cc1cc(C)c(S(=O)(=O)NCCC(=O)Nc2c(C)cccc2C)cc1N(C)S(C)(=O)=O 95116980 PQDMOGWCSMQNGO-UHFFFAOYSA-N 467.613 2.623 0 40 JFAB C[C@@H]1CN(c2ccc(C(=O)Nc3cccc(CN4CCC(C(N)=O)CC4)c3)cn2)C[C@@H](C)O1 95360826 ZMRGJGIOFIEAKO-QZTJIDSGSA-N 451.571 2.645 0 40 JFAB C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN(Cc2cccs2)C[C@@H]2CCCO2)C1=O 96908359 MFTNZZOCCGSZIT-CYFREDJKSA-N 470.595 2.704 0 40 JFAB O=C(c1cccc(F)c1)N1CCN(C(=O)c2nnn3c2CO[C@H](c2ccc(Cl)cc2)C3)CC1 97943542 DEKSDWOOPCJQNB-FQEVSTJZSA-N 469.904 2.940 0 40 JFAB O=C(COC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O)Nc1ccccc1 100399326 JHUCDCNAHWRACC-FNAXAVMJSA-N 470.525 2.833 0 40 JFAB CCOC(=O)c1ccc(N2C(=O)C[C@H](Sc3ccc(NC(=O)/C=C/C(=O)O)cc3)C2=O)cc1 112298927 URLGQOUUPUJCNM-DXRVJIQQSA-N 468.487 2.867 0 40 JFAB NC(=O)C1CCN(C(=O)CN(Cc2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)CC1 164201415 CNXRAGLVIUGAPI-UHFFFAOYSA-N 484.405 2.908 0 40 JFAB COC(=O)COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)OC(C)C)C1=O 205708519 SYHJDFOJGQUGAP-VGOFMYFVSA-N 472.313 2.989 0 40 JFAB O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1 216307258 LYJMJJNCSKERKN-UHFFFAOYSA-N 464.503 2.897 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 222604972 RAOFCYYQAWFZCE-HNNXBMFYSA-N 469.966 2.717 0 40 JFAB CC(C)CNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(CC(=O)N3CCCC3)cc2)cc1 222657091 OWDLYGIFROJKOH-UHFFFAOYSA-N 473.595 2.803 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 223048628 SDKPHSRTFZCGLP-MRXNPFEDSA-N 496.427 2.769 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 223563684 IIKGJTXKUDPJDF-QGZVFWFLSA-N 466.003 2.968 0 40 JFAB CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 223712305 RHTQNXPOISKPFO-NRFANRHFSA-N 499.633 2.986 0 40 JFAB C[C@@H](O)CNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cccc(C(F)(F)F)c3)cc2)C1 408615946 URNZGAHSGJBRLD-HUUCEWRRSA-N 479.455 2.573 0 40 JFAB COCCCNC(=O)c1ccccc1NC(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O 408626845 XUTCQYPSIPOTMY-UHFFFAOYSA-N 483.974 2.520 0 40 JFAB O=C1CO[C@@]2(CCCN(Cc3ccnc(N4CCCC4)n3)CC2)CN1Cc1ccc(F)cc1 585261979 CELGPIRNMZHMMW-RUZDIDTESA-N 453.562 3.000 0 40 JFAB O=C(CN1CCC2(CCCCc3ccccc3OCCNC2=O)CC1)NCCCCn1ccnc1 643558536 PGMVGHUQHIYRMH-UHFFFAOYSA-N 481.641 2.783 0 40 JFAB O=S(=O)(NC[C@H]1CCCO1)c1ccc(S(=O)(=O)N(Cc2ccccn2)Cc2ccco2)cc1 933781 AEIPFULGAXOUHS-LJQANCHMSA-N 491.591 2.523 0 40 JFAB Cc1c(CCC(=O)N[C@@H](Cc2c[nH]c3ccc(O)cc23)C(=O)O)c(=O)oc2cc(O)ccc12 2137727 MLOYWSBYOBQRMZ-FQEVSTJZSA-N 450.447 2.739 0 40 JFAB biogenic COC(=O)CN1C(=O)S/C(=C\c2cc(I)c(OC)c(OC)c2)C1=O 2815397 UZPIDFGSSGZVSE-WDZFZDKYSA-N 463.249 2.518 0 40 JFAB CN(C)S(=O)(=O)c1ccc(C(=O)Nc2c3c(nn2-c2cccc(Cl)c2)C[S@@](=O)C3)cc1 6408918 QJANNNPOCMKPBF-SSEXGKCCSA-N 478.983 2.791 0 40 JFAB CC(C)C[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 8876755 CXOIAIBSUNQVID-LEWJYISDSA-N 491.548 2.863 0 40 JFAB biogenic COCCNC(=O)c1ccccc1N1C(=O)N2CCc3c([nH]c4ccc(OC)cc34)[C@@]2(C)C1=O 8918366 DSDLXFZABPSULL-VWLOTQADSA-N 462.506 2.793 0 40 JFAB biogenic CCn1cnc2c1c(=O)n(CC(=O)N1CC=C(c3ccccc3)CC1)c(=O)n2Cc1ccccc1 9338050 LUDITFTZAXTLKO-UHFFFAOYSA-N 469.545 2.744 0 40 JFAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)COc2cccc(-n3cnnn3)c2)c1 9390573 WRACKGHXHREQLW-UHFFFAOYSA-N 464.507 2.505 0 40 JFAB Cn1c(SCC(=O)NCCNC(=O)CSc2nc3ccccc3n2C)nc2ccccc21 9493755 SSJIGJZERYMDIP-UHFFFAOYSA-N 468.608 2.577 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)CSc2nc3nc(C)cc(C)n3n2)c1 9507431 MDQVGDWIOSZOCF-UHFFFAOYSA-N 462.601 2.811 0 40 JFAB CCCCN(C(=O)COC(=O)c1cc2c(s1)CCCCC2)c1c(N)n(CCC)c(=O)[nH]c1=O 9633979 VMUKGLSYRIXIKN-UHFFFAOYSA-N 476.599 2.849 0 40 JFAB CCN(C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 9662321 RWFYAKPEYFWQQJ-GOSISDBHSA-N 471.604 2.573 0 40 JFAB COc1ccccc1N1CCN(C(=O)[C@H](C)N(c2cccc(Cl)c2)S(C)(=O)=O)CC1 9669006 SONTWBBVFHPZNO-INIZCTEOSA-N 451.976 2.852 0 40 JFAB CCOc1ccccc1-n1ccn(CC(=O)Nc2ccc(Br)cc2F)c(=O)c1=O 9808693 IMCNOIKHTSFTFE-UHFFFAOYSA-N 462.275 2.938 0 40 JFAB O=C(CSc1ccccc1C(=O)N1CCN([C@H]2CCS(=O)(=O)C2)CC1)Nc1ccc(F)cc1 12914302 YUHRXSKQADKOCN-IBGZPJMESA-N 491.610 2.501 0 40 JFAB C[C@@H](Sc1nnnn1Cc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 13163519 HGKYJHYYWBYCFN-MRXNPFEDSA-N 472.596 2.625 0 40 JFAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2cccc(C(=O)N(C)Cc3nc4ccccc4c(=O)[nH]3)c2)C1 14253648 HPQGVULEFYEXIF-IRXDYDNUSA-N 468.579 2.862 0 40 JFAB CCc1nnc2sc(-c3ccc(CNC(=S)NC(=O)COc4ccccc4)cc3)nn12 14269336 OZBFWABKWHCXQN-UHFFFAOYSA-N 452.565 2.985 0 40 JFAB COc1cc(-c2noc(Cn3cnc4c(nnn4-c4cccc(Cl)c4)c3=O)n2)cc(OC)c1OC 16843163 UHXIBSGQEDAQIG-UHFFFAOYSA-N 495.883 2.755 0 40 JFAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3ccc(F)cc3)cc(C(=O)NC[C@H]3CCCO3)c12 16992742 QKCYMIYGBWEWDP-ZWKOTPCHSA-N 472.542 2.814 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1OCC 17331864 UTFREVBLZNXTFI-UHFFFAOYSA-N 489.015 2.833 0 40 JFAB CC(C)CN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)OCCCn1c(=O)[nH]c2ccccc21 18967658 JWSDEMDWEOYNDX-SANMLTNESA-N 476.533 2.898 0 40 JFAB Cc1ccc(CN[C@@H](NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)C(Cl)(Cl)Cl)cc1 20282298 UNJSRKLDBLTKOV-SFHVURJKSA-N 490.796 2.742 0 40 JFAB COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCCN4CCOCC4)CC(=O)N32)c1 20411707 UVPVHIDAUUAGPM-RPLLCQBOSA-N 488.588 2.584 0 40 JFAB biogenic O=C(c1cc(Br)ccc1-n1cnnn1)N1CCN(C/C=C/c2ccccc2)CC1 20713841 DLWXNRWDBIUCDO-QPJJXVBHSA-N 453.344 2.896 0 40 JFAB CNS(=O)(=O)c1cccc(C(=O)OCC(=O)N(C)[C@@]2(c3ccccc3Cl)CCCCC2=O)c1 21577490 DPZJEVUOLOXIHF-HSZRJFAPSA-N 492.981 2.902 0 40 JFAB CCOC(=O)C1=C(CN2CCC(C(=O)N3CCCCCC3)CC2)NC(=O)N[C@H]1c1ccccc1 22064023 UKTSYJNOSRZDAH-QHCPKHFHSA-N 468.598 2.972 0 40 JFAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CC(=O)N1CCC(NC(=O)c2ccccc2)CC1 22476318 PMICQXIAHHERLN-UHFFFAOYSA-N 460.460 2.723 0 40 JFAB COCCCNC(=O)CN1CCN(Cn2nc(Nc3ccccc3Cl)sc2=S)CC1 23254269 HEDIKSOMRDOHLD-UHFFFAOYSA-N 471.052 2.799 0 40 JFAB O=C(N[C@H](c1ccc2c(c1)CCCC2)c1cccs1)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 24277539 SUXKDPJTNKYENN-AUSIDOKSSA-N 485.631 2.998 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCN([C@H](C(=O)O)c3c[nH]c4cc(F)ccc34)CC2)cc1 32090218 RLQBIPPAKYKAJR-NRFANRHFSA-N 461.515 2.838 0 40 JFAB CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1 32796856 YBHHJERRKUOICN-CYBMUJFWSA-N 468.897 2.707 0 40 JFAB Cc1nnc(SCC(=O)NCCN2C(=O)S/C(=C/c3ccc4c(c3)OCO4)C2=O)s1 33463182 WVLOCNMEFUAEAM-VGOFMYFVSA-N 464.550 2.520 0 40 JFAB CC(C)(C)c1cc(NC(=O)COC(=O)C2=NN(c3ccccc3)[C@@H](C(N)=O)C2)n(-c2ccccc2)n1 40066801 YCCHHTZISJGTMD-HXUWFJFHSA-N 488.548 2.772 0 40 JFAB CCOc1ccc([C@H]2NC(=O)NC(CN3CCN(c4ccccc4C)CC3)=C2C(=O)OC)cc1 57415444 RLYHPWDRYIWQNP-XMMPIXPASA-N 464.566 2.997 0 40 JFAB O=C1N[C@@H]2[C@H](CCCCC(=O)N3CCN(CCOc4ccccc4Cl)CC3)SC[C@@H]2N1 84507185 CHAJNFBEWSWLHL-CUWPLCDZSA-N 467.035 2.589 0 40 JFAB CC[C@@]1(C)NC(=O)N(NC(=O)CN2CCN(Cc3ccc(-c4ccc(Cl)cc4)s3)CC2)C1=O 97003104 MKVZTTQHJKHDAE-HSZRJFAPSA-N 490.029 2.938 0 40 JFAB COC(=O)c1ccc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)Nc3c2c(=O)n(C)c(=O)n3C)cc1 100421516 WEFPNYVFRBOQGR-HXUWFJFHSA-N 474.517 2.649 0 40 JFAB O=C(COc1ccc(Cl)cc1Cl)NC[C@]12C=C[C@@H](O1)[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]12 169683661 FELFTSHHDGBNSM-QUFILJBYSA-N 487.339 2.997 0 40 JFAB O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)[C@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O 217477960 ZIMQAIQBTNFMDR-MFEFFIJZSA-N 488.544 2.962 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 223753673 PXXWIGSPRMPJII-AWEZNQCLSA-N 487.956 2.938 0 40 JFAB COc1ccc(N([C@@H](C)C(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)cc1Cl 223850852 LGNFGSPDNBLFCX-KBPBESRZSA-N 489.015 2.784 0 40 JFAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 224545852 SCWFAIBHCCYGQW-BHIFYINESA-N 453.583 2.907 0 40 JFAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 225546376 QFKJIRAFVNLTJL-SFHVURJKSA-N 495.045 2.895 0 40 JFAB O=C(c1ccccc1OCCN1CCOCC1)N1CC[C@@]2(C1)CN(c1ccccc1)C(=O)O2 257204313 ATYBXUJWRGEVJT-RUZDIDTESA-N 451.523 2.639 0 40 JFAB CCn1c(=O)oc2cc(NC(=O)CN3C[C@H](c4ccc(OC)cc4)[C@H]4CNCC[C@H]43)ccc21 257254829 KEWAHIWBIUAGEG-NJDAHSKKSA-N 450.539 2.639 0 40 JFAB CC(=O)N1CCN(CC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)[C@H](c2ccc(OC(C)C)cc2)C1 257293176 QOLFSBXWXQPASV-DEOSSOPVSA-N 479.581 2.508 0 40 JFAB CNC(=O)c1cccc([C@@H]2CN(C(C)=O)CCN2C(=O)c2cccc(-n3nc(C)cc3C)c2)c1 257326545 WXPKTCXNZGLDHK-DEOSSOPVSA-N 459.550 2.894 0 40 JFAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCOCC2)c2ccc(C)c(Cl)c2)cc1 408630902 XSHXSHWVRVSKMY-UHFFFAOYSA-N 480.030 2.991 0 40 JFAB Cc1c(Br)ccc(NC(=O)COC(=O)CN2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)c1C 408655116 HIPPPCDUYXAZIK-OYUDYFSCSA-N 463.328 2.579 0 40 JFAB Cc1ccc(C(=O)N2CC[C@@]3(C2)c2cccn2-c2ncccc2N3CC(=O)NC(C)C)cc1O 585107318 SXINCDVNRTVYPM-AREMUKBSSA-N 459.550 2.972 0 40 JFAB CCOC(=O)Cn1nnnc1CN(Cc1ccccc1OC)Cc1cc2cc(C)cc(C)c2[nH]c1=O 926880 XLPLEJCWHNIEAO-UHFFFAOYSA-N 490.564 2.906 0 40 JFAB Cc1noc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)N3C(=O)c4ccccc4C3=O)cc2)c1C 941894 NRQRWYBHTKRSMK-AWEZNQCLSA-N 468.491 2.715 0 40 JFAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3ccc4c(c3)OCCO4)n2N)c1 3269870 BXJYBFAJQDCAIS-UHFFFAOYSA-N 475.596 2.753 0 40 JFAB CN(Cc1cccs1)C(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1 3347679 KTHRSXFLSYTFTN-UHFFFAOYSA-N 494.620 2.570 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(-c3ccco3)nn2C)cc1 8635407 PRKKVXLDVJTWCF-DSKINZAPSA-N 483.594 2.795 0 40 JFAB biogenic,in-vitro CC(C)Cn1c(=O)c(CCC(=O)Nc2cccc(S(N)(=O)=O)c2)nc2cc(Cl)ccc21 9186330 DLBBGYLZOAXJSD-UHFFFAOYSA-N 462.959 2.925 0 40 JFAB O=C(c1ccccc1N1CCCC1=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 9313652 RBZIOBKWLNRHFQ-UHFFFAOYSA-N 453.973 2.675 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1nn(-c2ccc(F)cc2)ccc1=O 9410315 FQTJDZVMCGARKR-UHFFFAOYSA-N 471.495 2.881 0 40 JFAB O=C(c1ccccc1)c1ccccc1C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 9665245 BJGUWTQADHDLEI-UHFFFAOYSA-N 492.553 2.836 0 40 JFAB Cc1ccc(CNC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2ccc(C)cc2)cc1 9744660 JLFIAYVXUXQJRQ-NRFANRHFSA-N 457.596 2.669 0 40 JFAB COc1ccc(N2C(=O)C[C@@H](Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)C2=O)cc1 9779024 WRCFNDKWVYIMPH-QGZVFWFLSA-N 458.521 2.697 0 40 JFAB O=C(CCc1nnc2n(Cc3ccc(Cl)cc3)c(=O)c3ccccc3n12)N1CCOCC1 9831454 QFGZNHCUHFCRPJ-UHFFFAOYSA-N 451.914 2.537 0 40 JFAB CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(Cl)cc1 9850020 NNVUMAAIQANLGL-UHFFFAOYSA-N 471.988 2.529 0 40 JFAB CCCNS(=O)(=O)c1cc(C(=O)N2CCN(c3ccccc3OC)CC2)ccc1N1CCCC1 10009920 RIYUFCXRQYZHCY-UHFFFAOYSA-N 486.638 2.946 0 40 JFAB COc1cc2c(cc1OC)CN(C(=O)CCCn1cnc3cc(OC)c(OC)cc3c1=O)CC2 10754372 KSGQFHHHICOWDQ-UHFFFAOYSA-N 467.522 2.796 0 40 JFAB C[C@@H](OC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)C(=O)N[C@@H]1CCCC[C@H]1C 11244651 MFNGCEZEFBZCAE-JXXFODFXSA-N 454.564 2.853 0 40 JFAB CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1 11433127 DFPSWBCXWIYIAO-HNNXBMFYSA-N 459.524 2.614 0 40 JFAB CCc1ccccc1Nc1nc(N)nc(COC(=O)c2ccc(=O)n(Cc3ccccc3)n2)n1 12515701 ZGQOYLKTXYMVMT-UHFFFAOYSA-N 457.494 2.722 0 40 JFAB CCNC(=O)c1cccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)c1 12584332 IFHVJLCKIDRPKP-UHFFFAOYSA-N 479.518 2.659 0 40 JFAB O=C(NC1CCCC1)C(=O)N(Cc1ccco1)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccccc1 12640872 PZZPLVXZBLGQCZ-IFMALSPDSA-N 453.539 2.704 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)OCC(=O)Nc3ccccc3OC(F)F)c2)C[C@@H](C)O1 12653817 XNVMDZKXPNSBJC-GASCZTMLSA-N 498.504 2.881 0 40 JFAB O=C1N[C@@]2(CCCc3ccccc32)C(=O)N1CC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 13028661 BMUNRGISDZCTKG-FQRUVTKNSA-N 461.518 2.905 0 40 JFAB O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1ccc(OC(F)(F)F)cc1 14906254 GVXIQPIBVYVYKQ-UHFFFAOYSA-N 450.460 2.849 0 40 JFAB COc1ccc(F)cc1S(=O)(=O)N[C@H]1CCCC[C@H]1NS(=O)(=O)c1cc(F)ccc1OC 15305240 PXYJJRAKUKAARG-IYBDPMFKSA-N 490.550 2.550 0 40 JFAB O=C(C[C@@]1(O)C(=O)Nc2ccccc21)c1ccc(C(=O)C[C@]2(O)C(=O)Nc3ccccc32)cc1 16524435 JMVJEHRQKYOMDY-WMPKNSHKSA-N 456.454 2.512 0 40 JFAB Cc1nn(-c2ccccc2)c(C)c1CC(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1 18082101 HCMWCPCPUFKZLE-UHFFFAOYSA-N 456.543 2.704 0 40 JFAB CCN(CC(=O)NCCc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(OC)c(Cl)c1 19930082 HGGLJJLWNOHQQT-UHFFFAOYSA-N 470.975 2.735 0 40 JFAB CC(C)OCCCNC(=O)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1 20493546 ZJWBZAJGWVAVTB-UHFFFAOYSA-N 461.422 2.922 0 40 JFAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3cccc(Cl)c3)CC2)N[C@H]1c1ccc(OC)cc1 20636957 DIWVLPSUNRJOQI-SFTDATJTSA-N 470.957 2.877 0 40 JFAB CCN(CC)C(=O)CSc1nnc(S[C@H](C)C(=O)Nc2cccc3ncccc23)n1N 22744900 COGWHGMXXVHVNB-CYBMUJFWSA-N 459.601 2.620 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@@H](c3ccc(F)cc3)N3CCOCC3)CC2)cc1 23160368 SFQBZQCGCWMOOU-DEOSSOPVSA-N 489.613 2.725 0 40 JFAB Cc1c(C(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)[nH]c2c1C(=O)CC(C)(C)C2 24775379 BUTDUSBFAXZZMC-HXUWFJFHSA-N 451.523 2.603 0 40 JFAB COc1ccc(N(CCC(=O)N2CCN(C(=O)C3CC3)CC2)S(=O)(=O)c2ccc(C)cc2C)cc1 25348500 JGENCTUXWSAERD-UHFFFAOYSA-N 499.633 2.978 0 40 JFAB CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)OCc1nc(-c2ccccc2OC)no1 32745249 RDQIAHPPBAGFCA-GOSISDBHSA-N 457.508 2.565 0 40 JFAB C[C@H](OC(=O)c1cccnc1Oc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 32776213 ARWQLWCLFFPZCM-IBGZPJMESA-N 495.557 2.952 0 40 JFAB Cc1ccc(-c2cc(C(=O)NCc3ccc4c(c3)OCO4)nn2[C@H]2CCS(=O)(=O)C2)cc1 33325538 VGVYDKSGBGSWNN-SFHVURJKSA-N 453.520 2.877 0 40 JFAB Cc1ccc(-c2cc(NC(=O)CN3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)on2)cc1 36437836 ZGJFFYBWRTVRHG-QFIPXVFZSA-N 462.506 2.573 0 40 JFAB Cc1ccc2c(c1)N(S(C)(=O)=O)C[C@@H](C(=O)NCc1ccc(CN3CCCCC3)cc1)O2 38831840 HIQQOIKKXNHVSR-QHCPKHFHSA-N 457.596 2.824 0 40 JFAB O=C(O)CNC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1 38942183 YMHXRKMCTBMGTQ-FQEVSTJZSA-N 471.510 2.579 0 40 JFAB CC1CCC(NC(=O)c2cn(C)nc2S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)CC1 49400532 HPBCCJNNCNIWHP-UHFFFAOYSA-N 480.034 2.893 0 40 JFAB CCOc1cc(C(=O)Nc2ccnn2C[C@H]2CCOC2)ccc1OCC(=O)N1CCCCC1 58022964 MDQVBEBCSPJBLZ-GOSISDBHSA-N 456.543 2.962 0 40 JFAB O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NC[C@H]1CCCCN1Cc1ccccc1 68787636 MKJDUPOXHMLGRV-HSZRJFAPSA-N 486.638 2.561 0 40 JFAB O=C(C[C@@H](CN1CCN(Cc2cccnc2)CC1)C(=O)O)Nc1cccc(C(F)(F)F)c1 71283404 PQWRTOGJHTWVDO-KRWDZBQOSA-N 450.461 2.948 0 40 JFAB O=C1N[C@@H]2[C@H](CCCCC(=O)N3CCN(Cc4c(F)cccc4Cl)CC3)SC[C@@H]2N1 84339053 BLVPFWZCWKBOJY-BJLQDIEVSA-N 454.999 2.849 0 40 JFAB Cc1cc(=O)c(O)c([C@@H](CC(=O)N2CCOCC2)c2ccc(-c3cccc(C(=O)O)c3)o2)o1 96221902 PANHXTODSFYSQK-KRWDZBQOSA-N 453.447 2.993 0 40 JFAB biogenic O=C(c1ccccc1F)N1CCN(C(=O)c2nnn3c2CO[C@H](c2ccc(Cl)cc2)C3)CC1 97161380 RYXAVAFHDBZCIN-FQEVSTJZSA-N 469.904 2.940 0 40 JFAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 223054397 PJRSEODIIUHCPL-CVEARBPZSA-N 491.997 2.817 0 40 JFAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 223136013 DEKAOUUEYVBBFM-LJQANCHMSA-N 485.606 2.863 0 40 JFAB CC[C@@H](C(=O)Nc1nnc(SCC(=O)OC)s1)N(c1ccc(Cl)cc1)S(C)(=O)=O 224321176 DLZIWBSFVGTHTL-LBPRGKRZSA-N 479.005 2.640 0 40 JFAB CCCSc1nnc(NC(=O)CCc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)s1 224928290 VAIOAYVEOSBQIY-UHFFFAOYSA-N 486.641 2.641 0 40 JFAB COc1cccc(-c2noc(CNS(=O)(=O)c3cc(Br)ccc3OC)n2)c1 225011424 SYPGUVNADIJIJA-UHFFFAOYSA-N 454.302 2.995 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)N1CCN(c2ccccc2)CC1 225328953 DVCGNCSSEHUCHK-UHFFFAOYSA-N 457.596 2.761 0 40 JFAB COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)CN(C)S(=O)(=O)c1ccc(OC)c(OC)c1 225694610 NIEPIQBHRHTREJ-GOSISDBHSA-N 478.567 2.752 0 40 JFAB CN1CCN(C(=O)C[C@H]2CN(C(=O)c3cncs3)CC[C@@H]2Oc2ccc(Cl)cc2)CC1 257259728 KZRYGPLMXQSOEB-LPHOPBHVSA-N 463.003 2.870 0 40 JFAB Cc1cc(N2CCC[C@](O)(CN(C)C(=O)c3ccc(OCCN4CCCCC4)cc3)C2)ncn1 257275181 NOGMHRSJGZXWAH-SANMLTNESA-N 467.614 2.753 0 40 JFAB CC[C@@H](NC(=O)[C@H](C)Oc1ccc(N(C)S(C)(=O)=O)cc1)c1ccc(S(C)(=O)=O)cc1 260746446 XNGSOXDNTQPXBP-MGPUTAFESA-N 468.597 2.521 0 40 JFAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1 260767706 ONZGULUDODJQLB-DENIHFKCSA-N 489.594 2.787 0 40 JFAB COc1ccc(N([C@H](C)C(=O)NCCOc2cccc(C)c2C)S(C)(=O)=O)cc1OC 260945339 UKFVPXGMFVIEAT-QGZVFWFLSA-N 450.557 2.670 0 40 JFAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 260959602 KVKQBUPISKNFCC-OALUTQOASA-N 475.611 2.793 0 40 JFAB CCn1c(SCC(=O)Nc2ccccc2F)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1 408595282 LUSZTSJLUAGAAN-SFHVURJKSA-N 473.530 2.640 0 40 JFAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(c3ccccc3OC)CC2)cc1Cl 408618970 HFCHTAQDPWTDDJ-INIZCTEOSA-N 482.002 2.763 0 40 JFAB CCOc1ccc(N([C@H](C)C(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)S(C)(=O)=O)cc1 408626362 WTDVIGHKPYMXKL-XLIONFOSSA-N 489.594 2.787 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@@H](C)N(c1ccc(C)cc1)S(C)(=O)=O 408629737 HCFQCRIIYBGSEO-CQSZACIVSA-N 450.513 2.592 0 40 JFAB COC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(Br)cc3)C2)cc1 408655203 LLTZUJWDEMDATI-AWEZNQCLSA-N 475.295 2.771 0 40 JFAB CCOc1ccccc1NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408669998 WTFMDEWAZYJLGE-GNXKJZIHSA-N 488.540 2.985 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(C(=O)O)cc3)c(=O)n2[C@H]1c1cccs1 408875870 LULOSLZDQOEWSW-QMJOVRGKSA-N 469.544 2.579 0 40 JFAB CCOC(=O)N1CCN(C(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)CC1 409004298 PFKTWZUXUQWNFX-UHFFFAOYSA-N 494.013 2.874 0 40 JFAB COc1ccc(CN2C[C@@]3(CCN(C(=O)CN(C)C(C)C)C3)Oc3ccccc3S2(=O)=O)cc1 585091859 PSZSFHQWFFUBKO-VWLOTQADSA-N 487.622 2.590 0 40 JFAB COc1ccc(CN2CCOC[C@@](O)(COc3ccc(C)cc3)C2)cc1OCCn1cccn1 585273760 UHFKVAGLVQDZDI-AREMUKBSSA-N 467.566 2.921 0 40 JFAB CC[C@H](C)[C@@H](C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)NC)N1Cc2ccccc2C1=O 604406110 WUUXQPVJHFPOMM-SWDVRCMSSA-N 479.577 2.774 0 40 JFAB biogenic CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC(C)=O)c(=O)n2[C@H]1c1ccc(OC)cc1 631360 SKKHXAXXJHVDAF-CVGPFBNFSA-N 492.553 2.732 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)cc3)c(=O)n2[C@@H]1c1ccccc1F 911629 UROPFOQUYNUTPI-VLOXRPPESA-N 480.517 2.863 0 40 JFAB Cn1c(SCC(=O)NCc2ccccc2)nnc1-c1ccc(S(=O)(=O)N2CCCC2)cc1 931290 RTNYJFFYRUTGLO-UHFFFAOYSA-N 471.608 2.675 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC(C)=O)c3)c(=O)n2[C@@H]1c1cccs1 1245122 ZFEIWWAKKYBIMD-JKALPCAWSA-N 468.556 2.785 0 40 JFAB Cc1cc(Cl)c2c(c1)[C@@]1(N[C@H](CCC(=O)O)[C@H]3C(=O)N(C4CCCCC4)C(=O)[C@H]31)C(=O)N2 2225917 VTFNBIPKWOXURJ-VGHKVXAASA-N 459.930 2.566 0 40 JFAB O=C(Cn1c(=O)c2c(ncn2C2CCCC2)n(Cc2ccccc2)c1=O)NCc1ccc(F)cc1 2622563 RTDQVHGGUKVJEZ-UHFFFAOYSA-N 475.524 2.979 0 40 JFAB CCc1ccc(N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3)CC2=O)cc1 9191113 WVZIFWKCYKBFEK-RXVVDRJESA-N 471.579 2.698 0 40 JFAB COc1ccccc1-n1cnnc1SCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O 9217021 MZMDKUFMXWGOOW-UHFFFAOYSA-N 450.524 2.805 0 40 JFAB CC(C)[C@H](NC(=O)c1ccccc1F)C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 9223627 VTIDEULKXIGATQ-QHCPKHFHSA-N 487.597 2.602 0 40 JFAB O=C(CCNC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)NCc1ccccc1Cl 9410758 MWISGWPYOKSTEC-UHFFFAOYSA-N 481.977 2.703 0 40 JFAB Cn1c(=O)c2c(n(Cc3ccccc3)c1=O)NC(=O)[C@@H]2CC(=O)N[C@@H]1CCSc2ccc(F)cc21 9515061 QPLVKWRITRHLOG-QZTJIDSGSA-N 494.548 2.514 0 40 JFAB COc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(Cc3ccccc3)c(=O)n2C)c(OC)c1 9519301 WVSFRYDFWSMYQO-INIZCTEOSA-N 461.522 2.750 0 40 JFAB C[C@]12CCC(=O)N1[C@H](C(=O)OCC(=O)/N=c1\sccn1Cc1ccccc1Cl)CS2 9547088 VOVRVDLIVWZDBU-VSUPSXBPSA-N 465.984 2.676 0 40 JFAB COc1ccccc1N1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc2)CC1 9669064 GSCQXEYQVQTVTQ-UHFFFAOYSA-N 487.622 2.988 0 40 JFAB O=C(CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)N[C@H]1CCCc2ccccc21 9751586 QZSSHSIPDPTYGF-FQEVSTJZSA-N 469.563 2.963 0 40 JFAB O=C(NCCCC(=O)N1CCC(NS(=O)(=O)c2cccs2)CC1)c1ccc(Cl)cc1 9853686 JBIBUAXQWLHXMM-UHFFFAOYSA-N 470.016 2.881 0 40 JFAB COc1cccc2sc(N3CCN(C(=O)[C@H]4CCCN4S(=O)(=O)c4cccs4)CC3)nc12 10187103 QIOSIHKWOHHLQG-OAHLLOKOSA-N 492.648 2.868 0 40 JFAB Cc1ccc(NC(=S)N2CCNC(=O)[C@H]2CC(=O)N2CCN(c3ccccc3)CC2)cc1C 10339348 RLGHCWPRYJOSPG-JOCHJYFZSA-N 465.623 2.540 0 40 JFAB NC(=O)C1CCN(C(=O)C[C@@H]2CCNC[C@@H]2Cc2cc(CSc3ccccc3)on2)CC1 12482011 KLJDDQYMLWQGJJ-OALUTQOASA-N 456.612 2.849 0 40 JFAB biogenic,in-vitro Cn1ccnc1[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1)c1ccccc1 12574486 WWBDSUJYGAOJJV-NRFANRHFSA-N 456.543 2.866 0 40 JFAB CN1C(=O)Cc2cc(S(=O)(=O)Nc3ccc(-c4csc(N5CCOCC5)n4)cc3)ccc21 12649952 QFZAVJSARLGDGZ-UHFFFAOYSA-N 470.576 2.966 0 40 JFAB CSc1nc2nc(C)c(CCC(=O)NCC(=O)Nc3ccc(F)c(F)c3F)c(C)n2n1 12761924 OHGCTRUXKISXRE-UHFFFAOYSA-N 452.462 2.568 0 40 JFAB CC(C)[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc2c(c1)OCCO2 13120214 PAYIRQDHVPWLBE-JOCHJYFZSA-N 460.552 2.606 0 40 JFAB COc1ccc(OC)c(N(CC(=O)NCCSCc2ccccc2F)S(C)(=O)=O)c1 13670824 VHVSLSQJAIQCPR-UHFFFAOYSA-N 456.561 2.659 0 40 JFAB NC(=O)Cn1c(CSc2nnc(-c3cccnc3)n2Cc2ccccc2)nc2ccccc2c1=O 14677488 PYFPPLAVZGTCGC-UHFFFAOYSA-N 483.557 2.876 0 40 JFAB O=C(N[C@@H](CN1CCOCC1)c1ccccc1)c1cccc(S(=O)(=O)N2CCCCC2)c1 16830289 LHUQXSPGHCBBHA-QHCPKHFHSA-N 457.596 2.665 0 40 JFAB COc1c2c(cc3c1[C@H](c1c(O)n(-c4ccccc4)c(=S)n(C)c1=O)N(C)CC3)OCO2 17146191 CUUNIAYHXYPEMV-GOSISDBHSA-N 453.520 2.926 0 40 JFAB biogenic CCN(CC)S(=O)(=O)c1ccc2nnc(S[C@H](C)C(=O)NCc3cccs3)n2c1 22069563 URCDKAGOIYEZFB-CYBMUJFWSA-N 453.615 2.618 0 40 JFAB O=C(CCS(=O)(=O)c1ccc(F)cc1)N(CCN1CCOCC1)c1nc2ccccc2s1 22998179 VMHVYURJVNTDPC-UHFFFAOYSA-N 477.583 2.965 0 40 JFAB O=C1CC2(CCCC2)C(=O)N1CN1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 23718875 NKVZYQAXJIBRNF-UHFFFAOYSA-N 460.383 2.577 0 40 JFAB COc1ccc(NC(=O)CCC(=O)Nc2ccccc2O)cc1S(=O)(=O)N1CCCCC1 24992282 YBUAGLNPPGRGRW-UHFFFAOYSA-N 461.540 2.933 0 40 JFAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)Nc1ccc2c(c1)CCC2 25784551 UEDXGFFFYSKTFF-UHFFFAOYSA-N 470.522 2.551 0 40 JFAB CC(C)[C@H](NC(=O)[C@@H](C)NC(=O)[C@@H](C)Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)O 28358710 ACOFVTGVEWLMNZ-LNPFQXMTSA-N 480.517 2.957 0 40 JFAB CC(C)CN(C(=O)COC(=O)c1nc(NCc2ccccc2)ncc1Cl)[C@H]1CCS(=O)(=O)C1 32933283 JIDFKKJUGPVNGB-KRWDZBQOSA-N 495.001 2.571 0 40 JFAB Cc1ccc(-c2cc(C(=O)N3CCN(c4ccccn4)CC3)nn2[C@@H]2CCS(=O)(=O)C2)cc1C 33325763 KMXMSLPBSVMMHP-OAQYLSRUSA-N 479.606 2.884 0 40 JFAB COc1ccc([C@H]2CC(c3cc(C)ccc3C)=NN2C(=O)Cn2nnc3c(O)nnc(O)c32)cc1 35678034 GRQRGVNUIIQLAN-LJQANCHMSA-N 473.493 2.636 0 40 JFAB C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)NCc4ccccc4)cn1c23 35683327 UTXWBOZQUVBTPJ-INIZCTEOSA-N 450.514 2.776 0 40 JFAB COc1ccc(CNC(=O)Cn2c(=O)n(Cc3ccccc3F)c(=O)c3sccc32)cc1 57426773 HFADWAJGTQRECL-UHFFFAOYSA-N 453.495 2.737 0 40 JFAB O=C(Cn1c(=O)n(Cc2ccccc2F)c(=O)c2sccc21)N1CCN(Cc2ccccc2)CC1 67205667 ZNPXJJZZMYNPTH-UHFFFAOYSA-N 492.576 2.757 0 40 JFAB CCc1ccc(-c2cc3c(=O)n(CC(=O)N4CCN(c5ccc(F)cc5)CC4)ncn3n2)cc1 67208880 NMFMOQNPJNTZSM-UHFFFAOYSA-N 460.513 2.608 0 40 JFAB Cc1ccc(Cl)cc1N1CCN(c2ncc3c(=O)n(-c4ccc5c(c4)OCO5)c(O)nc3n2)CC1 67262808 YITBURSTBVVHEK-UHFFFAOYSA-N 492.923 2.898 0 40 JFAB Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2nn(C)cc2C(=O)N2CCC[C@@H](C)C2)CC1 67337915 BQQFVFRNABYIGZ-MRXNPFEDSA-N 480.034 2.765 0 40 JFAB Cc1cc(C(F)(F)F)n2nc([C@H]3CCN(C(=O)[C@H](CO)NC(=O)OCc4ccccc4)C3)cc2n1 72341313 CFOJGDXWFCCMFZ-WMZOPIPTSA-N 491.470 2.660 0 40 JFAB COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H]3c4ccccc4C=NN3[C@H](C(=O)Nc3ccccc3)[C@@H]2C1=O 101361398 XJJNJJJWRUFWRO-KEZOAJOQSA-N 494.507 2.991 0 40 JFAB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2C(=O)NCc2ccccc2)cc1 222647850 KDZCZOTYOZCBAP-UHFFFAOYSA-N 467.547 2.884 0 40 JFAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 224297006 NCQPRLGQKIRSBL-KRWDZBQOSA-N 481.565 2.920 0 40 JFAB Cc1nccn1C[C@@]1(O)CN(C)CCN(C(=O)c2cccc(OCc3cccc(F)c3)c2)C1 257203404 APVWHGWOBZQWPK-VWLOTQADSA-N 452.530 2.729 0 40 JFAB O=C(CC1(COc2ccc(Cl)cc2)CCN(C(=O)c2cnccn2)CC1)N1CCOCC1 257227818 FRBDTZPSPNDTIY-UHFFFAOYSA-N 458.946 2.680 0 40 JFAB C[C@H]1CCCN(c2cc(N3CCc4ccccc4C3)nc(NC(=S)NCCN3CCOCC3)n2)C1 260708165 DHSZTDARCFYDTQ-FQEVSTJZSA-N 495.697 2.894 0 40 JFAB O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2)C1)Nc1ccc(Cl)cc1 408659981 UFUWORONQQOMFL-CYBMUJFWSA-N 450.278 2.669 0 40 JFAB CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3cccc(OC)c3)C2)cc1 408672332 VUSALVUONIWCRW-KRWDZBQOSA-N 454.479 2.797 0 40 JFAB O=C(COc1ccc(F)cc1)N1CCO[C@]2(CCCCc3ccccc3OCCNC2=O)C1 643556921 RGLQSWORTJLZFJ-RUZDIDTESA-N 456.514 2.724 0 40 JFAB O=C([C@H]1C[C@@H](NC2CCC(F)(F)CC2)[C@H](c2cnc(-c3ccccc3)[nH]2)[C@@H]1O)N1CCOCC1 2332241776 GJTYPKWOVYKSSZ-YVNJGZBMSA-N 474.552 2.936 0 40 JFAB COC(=O)c1cccc(S(=O)(=O)N(Cc2cc3ccc(OC)cc3[nH]c2=O)C[C@H]2CCCO2)c1 917953 GTTRURGNVFMZPZ-HXUWFJFHSA-N 486.546 2.693 0 40 JFAB NC(=O)c1c(NC(=O)COC(=O)CCC(=O)c2ccc3c(c2)OCCO3)sc2c1CCCC2 2640540 ASHSGLLQEQXEQZ-UHFFFAOYSA-N 472.519 2.642 0 40 JFAB CCCOc1ccc(Cc2nn3c(=O)/c(=C/C4=Cc5ccccc5OC4)sc3nc2=O)cc1 2705055 GYPZTGBAGHYCIG-HMAPJEAMSA-N 459.527 2.866 0 40 JFAB CCCN(C(=O)CSc1ncnc2sccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 8861849 DIAFAUGHMVFAAM-UHFFFAOYSA-N 482.591 2.707 0 40 JFAB Cn1cnnc1SCC(=O)Nc1ccc(C(=O)Nc2ccccc2N2CCCC2=O)cc1 9254796 ZAAMREROPKAMGG-UHFFFAOYSA-N 450.524 2.925 0 40 JFAB CN(c1ccccc1C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)S(=O)(=O)c1ccccc1 9356114 CCGYIBXYWRKNDB-UHFFFAOYSA-N 499.614 2.658 0 40 JFAB CS(=O)(=O)N1CCc2cc(C(=O)CSc3nnc(-c4ccc5c(c4)OCO5)o3)ccc21 9411996 BKCJEIKACAOLOX-UHFFFAOYSA-N 459.505 2.762 0 40 JFAB Cc1ccc(N2C[C@@H](C(=O)Nc3nnc(SCC(=O)NC[C@H]4CCCO4)s3)CC2=O)cc1C 9517977 RKAFCMRANSDDKQ-DOTOQJQBSA-N 489.623 2.534 0 40 JFAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1nn(C)c(=O)c2ccccc12 9631399 LZZTVOGMMXJJRX-UHFFFAOYSA-N 452.511 2.820 0 40 JFAB CCOC(=O)C1=C(COC(=O)c2ccc(OC)c(F)c2)NC(=O)N[C@H]1c1ccc(OC)cc1 9646046 NMSRIXJJINCCIS-FQEVSTJZSA-N 458.442 2.871 0 40 JFAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCN(c3ccccc3O)CC2)C1=O 9789195 KQDWVNLHNXUFGV-AREMUKBSSA-N 458.518 2.661 0 40 JFAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)c2ccc(NC(=O)CSc3nccn3C)cc2)C1=O 9969086 SLGBDURVNKFNNG-DEOSSOPVSA-N 492.561 2.653 0 40 JFAB CN(C)CCN(C(=O)CCS(=O)(=O)c1ccccc1)c1nc2cc3c(cc2s1)OCO3 10065982 JNWRLIDRYRLHPT-UHFFFAOYSA-N 461.565 2.784 0 40 JFAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)COC(=O)c2nccnc2N)cc1OC 10141037 VFYJBQAWCDWNLZ-HNNXBMFYSA-N 467.507 2.672 0 40 JFAB O=C(Nc1ccccc1)C1CCN(C(=O)CSc2nnnn2CCc2cccs2)CC1 10859447 RIUSKGBBZYLCBT-UHFFFAOYSA-N 456.597 2.947 0 40 JFAB O=C1NCCCC[C@@H]1Sc1nc2ccccc2c(=O)n1-c1cccc(S(=O)(=O)N2CCCC2)c1 11112344 ZVBNGRLZRKQVIS-NRFANRHFSA-N 498.630 2.931 0 40 JFAB CC(C)/N=c1\ccccn1C(=O)c1ccc(Cl)c(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)c1 11374559 LGGQSGDDJWVZSB-AHOVFRPDSA-N 451.976 2.937 0 40 JFAB COc1cc(OC)c(C2=CCN(C(=O)CNC(=O)c3ccc(N4CCCC4=O)cc3)CC2)c(OC)c1 11918852 SCSUDWDUDKAUJZ-UHFFFAOYSA-N 493.560 2.885 0 40 JFAB CC(=O)NCc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)s1 12521112 YGAFTYBCNGCOGP-UHFFFAOYSA-N 471.626 2.750 0 40 JFAB O=C(c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 12567379 VYJKPXAZPLGUOP-OAQYLSRUSA-N 468.554 2.623 0 40 JFAB Cc1cc(CN2CCN(C(=O)C3CCN(S(=O)(=O)c4ccc5c(c4)CCCC5)CC3)CC2)no1 12815039 HFIMEBVGVBHGOV-UHFFFAOYSA-N 486.638 2.607 0 40 JFAB Cc1ccc(N2C(=O)N(CC(=O)Nc3cccc(S(=O)(=O)NC(C)(C)C)c3)C(=O)[C@H]2C)cc1 12886555 CXPZMJXYJNZJES-MRXNPFEDSA-N 472.567 2.868 0 40 JFAB Cc1ccc(NC(=O)[C@H](OC(=O)C2=CN3CCS(=O)(=O)N=C3C=C2)c2ccccc2)cc1 12993698 NHQYZJUCSRGGQO-OAQYLSRUSA-N 451.504 2.716 0 40 JFAB Cc1cc(S(=O)(=O)N2CCN([C@@H](C)C(=O)NC3CCCCC3)CC2)ccc1Br 12998841 GOGJKLXNWFUBMH-INIZCTEOSA-N 472.449 2.901 0 40 JFAB COCCNC(=O)[C@@H](c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1cccc(F)c1 13509320 UOGSFRKILAJCNU-HSZRJFAPSA-N 462.485 2.503 0 40 JFAB COc1ccccc1N1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(F)ccc3OC)C2)CC1 13580825 PDVYUZPSUFVLEV-GOSISDBHSA-N 491.585 2.592 0 40 JFAB Cc1cc(Br)ccc1NC(=O)CN1C[C@H](C(=O)N2CCOCC2)Oc2ccccc21 15048521 HWTYBVCONICFBW-HXUWFJFHSA-N 474.355 2.822 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1NC(=O)c1cc(F)c(F)cc1Cl 15637992 MRHRLRFKVCTTFZ-UHFFFAOYSA-N 459.902 2.815 0 40 JFAB CNC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCCC3)c2)n1-c1ccccc1 16684592 BFTUHOVKHNMDJS-UHFFFAOYSA-N 457.581 2.557 0 40 JFAB C[C@@H](C(=O)OCC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O 17994846 FTTCZCGDOCWLMV-QXAKKESOSA-N 478.549 2.991 0 40 JFAB O=C(CSc1ccc(C(F)(F)F)cn1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 19193301 BNTKSCYSXZPXDR-UHFFFAOYSA-N 459.515 2.867 0 40 JFAB NC(=O)c1cc(I)cc(I)c1Br 20154663 JIGRTPZSSGSLRE-UHFFFAOYSA-N 451.827 2.757 0 40 JFAB CC1CCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2ccc(OC(F)(F)F)cc2)CC(=O)N3)CC1 22610154 OLSCUSWFOOTFJZ-CQSZACIVSA-N 465.432 2.969 0 40 JFAB CCN1CCN(c2ccc(NC(=O)CN3CCN(Cc4ccc5c(c4)CCO5)CC3)cc2)CC1 22786381 WTMXAOUIXBPJAY-UHFFFAOYSA-N 463.626 2.520 0 40 JFAB COc1ccc([C@H](c2nnnn2C[C@H]2CCCO2)N2CCN(Cc3ccccc3)CC2)cc1OC 22929016 UPWVBJVIWAGEMO-RCZVLFRGSA-N 478.597 2.777 0 40 JFAB COC[C@H](C)NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1 23718159 NDPRGVFMVZGNDI-LBPRGKRZSA-N 468.475 2.699 0 40 JFAB CCOC(=O)c1cnn(-c2ccc(NS(=O)(=O)c3cc(C(=O)NC)n(C)c3)cc2)c1C(F)(F)F 24957080 YTHRMFGSZKMDTO-UHFFFAOYSA-N 499.471 2.567 0 40 JFAB CCOC(=O)C1CCN(C(=O)[C@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)CC1 26113230 UKJKDCWXAQWVGI-JOCHJYFZSA-N 472.563 2.586 0 40 JFAB COc1ccccc1N1CCN(C(=O)/C=C/c2c(C)nn([C@H]3CCS(=O)(=O)C3)c2Cl)CC1 32975534 YIZPBXOGCMPQOT-OZSKJFCKSA-N 479.002 2.575 0 40 JFAB COc1ccc(-c2noc(-c3ccc(=O)n(CC(=O)Nc4ccc5c(c4)OCCO5)c3)n2)cc1 33293148 DQVYDNGELMKCON-UHFFFAOYSA-N 460.446 2.984 0 40 JFAB CCOc1ccc(-n2ccn3c(SCC(=O)Nc4ccc5c(c4)OCCO5)nnc3c2=O)cc1 46047873 VPUCDWQUBMFWIC-UHFFFAOYSA-N 479.518 2.781 0 40 JFAB COc1ccc(C(=O)Cn2nc3n(Cc4ccc(F)cc4)c(=O)c4ccccc4n3c2=O)cc1OC 64860630 PBBVRROSTCUCJK-UHFFFAOYSA-N 488.475 2.898 0 40 JFAB O=C(NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCN(c2ncccn2)CC1)c1ccc(C(F)(F)F)cc1 67870859 FLXPYUZVLCKWFR-JAXLGGSGSA-N 488.558 2.758 0 40 JFAB biogenic,in-vitro COC(=O)C[C@@H](NC(=O)C(=O)Nc1ccn(-c2ccccc2)n1)c1cccc(Br)c1 95348678 ISPKSZNENVFHJH-QGZVFWFLSA-N 471.311 2.994 0 40 JFAB CCOC(=O)CCn1c(=O)c2c(nc3n(-c4cccc(OC)c4)c(-c4ccccc4)cn23)n(C)c1=O 96306410 FNIGZYNQAHOCCX-UHFFFAOYSA-N 487.516 2.767 0 40 JFAB CC(C)CCN1C(=O)[C@H]2[C@@H](C(=O)NC3CCCCC3)[C@@]3(C)C=C[C@]2(O3)[C@H]1C(=O)NC(C)(C)C 100430925 OUEYSXIPPYPTFG-GHHRIJHVSA-N 459.631 2.937 0 40 JFAB Cc1ccc(CN(CC(=O)Nc2ccc(I)cc2)S(C)(=O)=O)cc1 222548285 FRSBROAYQMGXGS-UHFFFAOYSA-N 458.321 3.000 0 40 JFAB CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 222891189 YAMLAHONTCODOD-QGZVFWFLSA-N 466.003 2.620 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 223213283 DKURMAVBYDYNRY-IBGZPJMESA-N 499.992 2.807 0 40 JFAB COc1ccc(-c2noc(CNS(=O)(=O)c3nnc(NC(=O)c4cccc(C)c4)s3)n2)cc1 223310355 GOXUJEZIDYHPRY-UHFFFAOYSA-N 486.535 2.636 0 40 JFAB CC[C@H](C(=O)Nc1nnc(SCC(=O)OC)s1)N(c1cccc(Cl)c1)S(C)(=O)=O 223504142 KLOUYLXGZMNSOQ-GFCCVEGCSA-N 479.005 2.640 0 40 JFAB C[C@@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)c1ccc(S(C)(=O)=O)cc1 223876006 PSVGIYPRSVXMQL-KUHUBIRLSA-N 471.000 2.774 0 40 JFAB CC[C@H](Oc1cc(C)cc(C)c1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 224492630 UZWZFGHCQVTZIB-QHCPKHFHSA-N 476.595 2.677 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 224988153 ACHXIKBDVYCEEL-LJQANCHMSA-N 489.638 2.967 0 40 JFAB CCc1nc(C)c(CN2CCO[C@](COc3ccc(Cl)cc3)(CC(=O)N3CCOCC3)C2)[nH]1 257231065 GFBBECZIGDZULG-XMMPIXPASA-N 477.005 2.833 0 40 JFAB CN(C)c1ncc(-c2ccc(Cl)cc2)c([C@@H]2CCCN(C(=O)Cn3nc(O)ccc3=O)C2)n1 257284702 PDWUXRFWRNYIKS-MRXNPFEDSA-N 468.945 2.532 0 40 JFAB CC[C@H](C(=O)NC[C@H]1COc2ccccc2O1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 260888410 AQAGGMRHDDFDPW-WMLDXEAASA-N 456.923 2.980 0 40 JFAB C[C@H](NC(=O)[C@H](C)N(c1cccc(Cl)c1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 260917443 DIBHRAZDPOQAFZ-KBPBESRZSA-N 458.989 2.775 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccnc3)c(=O)n2[C@H]1c1ccccc1OC(C)C 408836572 SQBNYEGRRAYUNJ-IMEWXKHHSA-N 463.559 2.981 0 40 JFAB COc1ccc(CCNC(=O)C2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc1 409024058 SVRDTTDCNPQVEJ-UHFFFAOYSA-N 456.539 2.932 0 40 JFAB Cc1cc(CNC(=O)CN2CCC3(CCCCc4ccccc4OCCCNC3=O)CC2)n[nH]1 643558120 CVTQSENLDSXFMV-UHFFFAOYSA-N 467.614 2.728 0 40 JFAB Cc1cc(CN(C)C(=O)CN2CCC3(CCCCc4ccccc4OCCNC3=O)CC2)n[nH]1 643558202 HKISMLAZFUIBMQ-UHFFFAOYSA-N 467.614 2.680 0 40 JFAB O=C1CN(C(=O)c2cccc(NC(=O)c3cnn(-c4cc(F)cc(F)c4)c3-n3cccc3)c2)CCN1 1565524364 KOQPOUKSSPBWEQ-UHFFFAOYSA-N 490.470 2.766 0 40 JFAB Cc1cc(Nc2ncc(C)s2)nc(C2CCN(C(=O)C3(NC(=O)CO)CCCCC3)CC2)n1 2037834974 NJKPLNGGISASOE-UHFFFAOYSA-N 472.615 2.811 0 40 JFAB CC(C)[C@H](C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1)N1C(=O)c2ccccc2C1=O 2488783 XJQOQJJIMXPOHW-QGZVFWFLSA-N 457.533 2.959 0 40 JFAB COc1ccc2[nH]c3c(=O)n(CCCCC(=O)N4CCN(c5ncccn5)CC4)c(=S)[nH]c3c2c1 2713079 HMELLMUHINBSGO-UHFFFAOYSA-N 493.593 2.858 0 40 JFAB O=C(COC(=O)c1ccc(I)cc1)Nc1ccc(N2CCOCC2)cc1 3253869 JYQUFJNVZGPNMZ-UHFFFAOYSA-N 466.275 2.923 0 40 JFAB COc1cc2c(cc1OC)CN(C(=O)N[C@@H](CCSC)C(=O)Nc1nccs1)CC2 8764284 CWEDKZHYPIOXGU-HNNXBMFYSA-N 450.586 2.988 0 40 JFAB biogenic Cn1ccc2cc(NC(=O)CN(Cc3cccnc3)C(=O)CN3C(=O)c4ccccc4C3=O)ccc21 8776273 IHSWXRFWFJYGPY-UHFFFAOYSA-N 481.512 2.837 0 40 JFAB Cc1ccc(-n2nnnc2SCC(=O)c2ccc(CC(=O)N3CCOCC3)s2)cc1C 8965711 OBNOTTFQVPFZOY-UHFFFAOYSA-N 457.581 2.717 0 40 JFAB Cn1cnnc1Sc1ccc(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 9377968 FENUNVIWXVWHPF-UHFFFAOYSA-N 479.609 2.552 0 40 JFAB CN(C)S(=O)(=O)c1ccc(C(=O)N(c2ccc(Br)cc2)[C@@H]2C=CS(=O)(=O)C2)cc1 9416264 ICEQIYAYVBFDFX-QGZVFWFLSA-N 499.408 2.657 0 40 JFAB Cc1c(CC(=O)N[C@H]2CS(=O)(=O)C[C@H]2O)c(=O)oc2c(C)c3occ(-c4ccc(F)cc4)c3cc12 9419184 KTVDMATVGUVEML-LEWJYISDSA-N 499.516 2.779 0 40 JFAB O=C(COC(=O)C1(c2ccc(F)cc2)CCCC1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 9441616 MHHHEPYTNOGUOT-UHFFFAOYSA-N 490.553 2.840 0 40 JFAB C[C@H](Sc1nnc(-c2cccc(F)c2)n1N)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9463095 OUPIQHFRZOZDTN-AWEZNQCLSA-N 490.586 2.702 0 40 JFAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1NC[C@@H]1CCCO1)NC1CCCCC1 9468169 YEPNGKDKSJECSI-SFHVURJKSA-N 466.604 2.753 0 40 JFAB O=C(NC[C@H]1CCCO1)c1ccccc1NC(=O)[C@H]1CC(=O)N(CCc2ccc(F)cc2)C1 9614742 RVGXKXGOEGCYST-AZUAARDMSA-N 453.514 2.764 0 40 JFAB CCN(C[C@H]1COc2ccccc2O1)C(=O)CS(=O)(=O)Cc1cc(C(C)=O)ccc1OC 9633758 CPOGVCNQAQRKTK-IBGZPJMESA-N 461.536 2.501 0 40 JFAB CCOc1ccc(NC(=O)NC(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)cc1OCC 9691391 JGVJMXORKOKFBH-XMMPIXPASA-N 466.494 2.526 0 40 JFAB COc1ccc(CNC(=O)C(=O)NCC[C@H]2CCCCN2S(=O)(=O)c2cc(C)ccc2C)cc1 9749096 NUTNMOAOAVYHIA-OAQYLSRUSA-N 487.622 2.678 0 40 JFAB Nc1c(N(CCC2=CCCCC2)CC(=O)NCc2ccco2)c(=O)[nH]c(=O)n1Cc1ccccc1 11338482 WOBLSMJLNNLFNM-UHFFFAOYSA-N 477.565 2.773 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)O[C@H](C)C(=O)NCc1ccc2c(c1)OCO2 11475779 FFURGDAGHSVWEH-QGZVFWFLSA-N 488.562 2.760 0 40 JFAB COC(=O)c1ccc(Cl)c(NS(=O)(=O)c2c(C)cc(N3C(=O)CCS3(=O)=O)cc2C)c1 11904808 CSZCMJKPNSHPMB-UHFFFAOYSA-N 486.955 2.611 0 40 JFAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2cc(Cl)ccc2N2CCOCC2)C1=O 12521605 OVGLOMKVOXJDJB-QHCPKHFHSA-N 456.930 2.972 0 40 JFAB CN(C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)[C@H]1CCS(=O)(=O)C1 12537886 IKNMRZOYDQLOPK-INIZCTEOSA-N 480.999 2.977 0 40 JFAB COc1cc(OC)cc(C(=O)Nc2ccccc2-c2nnn(CC(=O)Nc3cc(C)on3)n2)c1 12638770 PXYGXHMRKFCXFZ-UHFFFAOYSA-N 463.454 2.545 0 40 JFAB Cn1nc(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c2ccccc2c1=O 12687147 VTRNUHDHBDLKFK-UHFFFAOYSA-N 454.552 2.679 0 40 JFAB C[C@@H](NC(=O)Cc1cccc2ccccc12)C(=O)NCc1ccc(C(=O)N2CCOCC2)cc1 12788227 VEKAFHHAEOCPJU-LJQANCHMSA-N 459.546 2.676 0 40 JFAB CSCC[C@@H](NC(=O)c1ccccc1Br)C(=O)NCC(C)(C)N1CCOCC1 12859452 ZMMKKLUOSARCSE-QGZVFWFLSA-N 472.449 2.528 0 40 JFAB CC[C@H](C)N(C(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1N)[C@H]1CCS(=O)(=O)C1 13041928 MCKBSFXBXCTHRP-YJBOKZPZSA-N 479.672 2.863 0 40 JFAB CN(CC(=O)Nc1cccc(F)c1)CC(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 13130914 NYTXVCVKFLNCSW-UHFFFAOYSA-N 462.547 2.509 0 40 JFAB COc1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1S(=O)(=O)NCCC1=CCCCC1 13733995 UXZZKFKYRDPLSI-UHFFFAOYSA-N 456.586 2.567 0 40 JFAB COc1ccc(C(=O)N[C@@]2(C(F)(F)F)NC(=O)N(CC3CCCCC3)C2=O)c(OC)c1OC 13776925 CDSHPZDBZVXDMN-HXUWFJFHSA-N 473.448 2.833 0 40 JFAB CC(C)C[C@@H](C(=O)O[C@@H](C)C(=O)Nc1ccc2c(c1)OCCO2)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 14202243 NMJJOECAJJFSQG-KANFNMMFSA-N 470.522 2.694 0 40 JFAB CCN(CC)S(=O)(=O)c1cc(C(=O)N2C[C@@H](C(=O)NC)Oc3ccccc32)ccc1Cl 15616872 ZLCJQEUOAODNBV-SFHVURJKSA-N 465.959 2.524 0 40 JFAB Cc1ccc(S(=O)(=O)CCC(=O)O[C@H](C)C(=O)N2c3ccccc3NC(=O)C2(C)C)cc1 16073218 RSPOIQYJYPWQJD-MRXNPFEDSA-N 458.536 2.854 0 40 JFAB COc1ccc(C(=O)N2CCN(CCOc3ccc(Cl)cc3)CC2)cc1S(=O)(=O)NC(C)C 18122111 SPAOWYBOAYUWTL-UHFFFAOYSA-N 496.029 2.872 0 40 JFAB Cc1c(-n2nnnc2S[C@H](C(=O)N2CCCC2)c2ccccc2)c(=O)n(-c2ccccc2)n1C 18379606 ZTWHGIFLVGQQCA-NRFANRHFSA-N 475.578 2.916 0 40 JFAB CCOC(=O)[C@@H]1C(=O)N(CCOC)c2nc3ccccc3n2[C@@H]1c1ccc(OC)c(OC)c1OC 20802453 KQFAEYZCVZTHMX-VQTJNVASSA-N 483.521 2.824 0 40 JFAB Cc1cccn2c(=O)c3cc(C(=O)N4CCN(Cc5ccc6c(c5)OCO6)CC4)sc3nc12 21670097 SRMKYSUGOPONLW-UHFFFAOYSA-N 462.531 2.904 0 40 JFAB CCc1nc2sc([C@@H](c3ccc(C(F)(F)F)cc3)N3CCN(CCO)CC3)c(O)n2n1 22854612 RTVKEKCKDGWDTE-MRXNPFEDSA-N 455.506 2.777 0 40 JFAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3nc(-c4ccc5c(c4)OCO5)cs3)C2=O)cc1 23968395 HRGTUTIOKZZUBY-QHCPKHFHSA-N 480.502 2.953 0 40 JFAB COc1cc(OC)cc([C@@H](NC(=O)COc2ccc3c(c2)CCC(=O)N3)c2nccn2C)c1 25457736 PCOUJDRSYFOOGN-HSZRJFAPSA-N 450.495 2.607 0 40 JFAB CSc1ccc(S(=O)(=O)NCCSCc2ccco2)cc1C(=O)N1CCOCC1 26117416 AXASPRYEJOFTDV-UHFFFAOYSA-N 456.611 2.686 0 40 JFAB CS(=O)(=O)c1ccc2nc(NC(=O)CCC(=O)N3CCN(c4ccccc4)CC3)sc2c1 27985485 HTXGSXQSSXFUNB-UHFFFAOYSA-N 472.592 2.767 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N(Cc3ccc(C(N)=O)cc3)C3CC3)CC2)cc1 31168972 ZRZUZKUIGVJNOZ-UHFFFAOYSA-N 455.580 2.686 0 40 JFAB C[C@]12CCC(=O)N1c1ccccc1C(=O)N2CC(=O)Nc1cccc(C(=O)NCC(F)(F)F)c1 31474006 OPYUGJZWYPLXRO-JOCHJYFZSA-N 474.439 2.916 0 40 JFAB CS(=O)(=O)CC[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)NCc1ccc2c(c1)OCO2 32747660 OQZHAAVBDKSVKD-MRXNPFEDSA-N 487.361 2.572 0 40 JFAB CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(Cl)c1OCC(=O)O 33740913 NSKQHLOJKWXAAW-AUWJEWJLSA-N 478.841 2.675 0 40 JFAB O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)Nc1cc(Cl)ccc1Cl 34867481 HLVKSSFHWCSVMN-UHFFFAOYSA-N 486.377 2.710 0 40 JFAB COc1ccccc1-c1nn(Cc2ccccc2)cc1C(=O)N1CCN(CC(=O)NC2CC2)CC1 35325118 GUPWSVGYSWDVJF-UHFFFAOYSA-N 473.577 2.643 0 40 JFAB COc1ccc(Cl)cc1NC(=O)[C@H](C)N1CCN(S(=O)(=O)c2ccccc2F)CC1 53201281 HDIJMWBMNDNQML-AWEZNQCLSA-N 455.939 2.821 0 40 JFAB CC(C)OCCCn1c(=O)c2ccccc2n2c(=O)n(CC(=O)NCc3ccc(Cl)cc3)nc12 64580729 UWJLMUHFFRBPAT-UHFFFAOYSA-N 483.956 2.596 0 40 JFAB COc1cc(NC(=O)Cn2nc3c(-c4nc(-c5ccccc5)no4)cccn3c2=O)cc(OC)c1 67219165 COBYVMYSOKNDKC-UHFFFAOYSA-N 472.461 2.869 0 40 JFAB NC(=O)c1cc(-c2csc(NC(=O)CCc3nc4sc5c(c4c(=O)[nH]3)CCC5)n2)c[nH]1 69349985 KDKUBJCFJXXTQA-UHFFFAOYSA-N 454.537 2.595 0 40 JFAB COc1ccc(CCC(=O)N2CCCN(C(=O)CCN3C(=O)[C@@H](C)Oc4ccccc43)CC2)cc1 72280476 PWWICVSLBLXYHD-HXUWFJFHSA-N 479.577 2.893 0 40 JFAB C[C@H](C(=O)NCCC1=CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(C)(=O)=O 222816120 CAKSGSFRMNXMSB-QGZVFWFLSA-N 470.035 2.955 0 40 JFAB CC(C)OCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)CN(C)S(C)(=O)=O 223331988 FNQNSCSOVTZNFP-XMMPIXPASA-N 489.638 2.579 0 40 JFAB CCS(=O)(=O)N(CC(=O)NCCOc1ccccc1C(C)C)c1ccc2c(c1)OCCO2 223777418 MWAUASQLUKAXRQ-UHFFFAOYSA-N 462.568 2.933 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 223999648 XDHTZQZQJRPXHJ-IBGZPJMESA-N 475.611 2.795 0 40 JFAB CN(C)S(=O)(=O)c1ccc(OCCNC(=O)C2CCN(Cc3ccccc3Cl)CC2)cc1 224247364 VJGRURUWQBSUFY-UHFFFAOYSA-N 480.030 2.998 0 40 JFAB O=C(CSCc1ccccc1Cl)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 224431371 LHFCNUSCYNWUQT-UHFFFAOYSA-N 485.027 2.789 0 40 JFAB CCSc1ccccc1C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 224480894 VXPLQYWISLMLBN-UHFFFAOYSA-N 450.582 2.628 0 40 JFAB COc1ccc(NC(=O)C(C)(C)NS(=O)(=O)c2ccc(Cl)cc2)cc1C(=O)N(C)C 225958269 ZOGPGUFRPSZTDD-UHFFFAOYSA-N 453.948 2.746 0 40 JFAB O=C(C[C@@H]1N=C(O)N(CCc2c[nH]c3ccccc23)C1=O)NC[C@H]1CCCN2CCCC[C@H]12 253535890 PZDJQUNSZMDEKQ-BVYCBKJFSA-N 451.571 2.606 0 40 JFAB CN(C)c1ncc(-c2ccc(Cl)cc2)c([C@H]2CCCN(C(=O)Cn3cccnc3=O)C2)n1 257238460 HLBQMFFZJAMPAK-KRWDZBQOSA-N 452.946 2.826 0 40 JFAB COCCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 408619046 LISXSQLUVKLRBZ-UHFFFAOYSA-N 471.938 2.650 0 40 JFAB CS(=O)(=O)N(CC(=O)N1CCN(c2ccccc2F)CC1)c1cccc(Br)c1 408925049 SJRPVLIMOBSEQS-UHFFFAOYSA-N 470.364 2.703 0 40 JFAB NC(=O)C1CCN(C(=O)CN(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)CC1 409004845 FLWYNPRAXFGOCZ-UHFFFAOYSA-N 484.405 2.908 0 40 JFAB CCN1CCN(C(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2cc(C)ccc2OC)CC1 409391736 OIPOFNFPAGRTNB-UHFFFAOYSA-N 459.612 2.980 0 40 JFAB Cc1cccc(C)c1C(=O)N1CCC2(CC1)C[C@@H](O)[C@@H](O)Cc1ccccc1OCC(=O)N(C)C2 643574070 AJDKBCHEOLYUTA-XZOQPEGZSA-N 480.605 2.731 0 40 JFAB CC(C)c1ccc(N(CC(=O)NC[C@H]2CCCO2)C(=O)Cn2nnc(-c3cccs3)n2)cc1 887637 UITYQPJLTFIUEO-LJQANCHMSA-N 468.583 2.853 0 40 JFAB CSCC[C@H](NS(=O)(=O)c1cccc2nsnc12)C(=O)OCC(=O)c1ccc(C)cc1 3222039 MUVREFKARXIKIR-INIZCTEOSA-N 479.605 2.826 0 40 JFAB Cc1c(NS(=O)(=O)c2ccc(C(=O)N3CCCCC3)cc2)c(=O)n(-c2ccccc2)n1C 3362300 SXQCDOVWIFOORK-UHFFFAOYSA-N 454.552 2.911 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(O)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1 8438653 SIDSHWXGDJSODO-QCHPHUCNSA-N 494.569 2.911 0 40 JFAB NS(=O)(=O)c1ccc(CCNC(=O)c2cccc(OCc3cn4ccccc4n3)c2)cc1 8746571 CQNJJDURKLUHKX-UHFFFAOYSA-N 450.520 2.533 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(F)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC 8854099 OYGJAVOFBMWGNO-FNUHDPNESA-N 482.533 2.955 0 40 JFAB COc1ccc2c(COC(=O)/C=C/c3ccc(S(=O)(=O)N4CCOCC4)cc3)cc(=O)oc2c1 8883475 KCVVBYWDTABVAJ-RUDMXATFSA-N 485.514 2.579 0 40 JFAB O=C(CSc1nnc(Cc2cccs2)n1C1CC1)N1CCN(C(=O)c2ccco2)CC1 9218417 HBOOUWILRMJFGN-UHFFFAOYSA-N 457.581 2.935 0 40 JFAB CCOC(=O)c1c(NC(=O)c2nn(CC)c(=O)c3ccccc23)sc(C(=O)N(C)C)c1C 9254003 KUHINNAFSHJUTM-UHFFFAOYSA-N 456.524 2.917 0 40 JFAB CSCC[C@H](NC(=O)Cc1ccc(Cl)cc1)C(=O)N1CCC2(CC1)NCCc1[nH]cnc12 9410821 BFGDSDZGLZGUPX-IBGZPJMESA-N 476.046 2.507 0 40 JFAB O=C(COC(=O)c1c(F)cccc1Cl)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 9492839 WUOLBAVCJFRMBS-UHFFFAOYSA-N 491.324 2.949 0 40 JFAB CCOc1cc(/C=C/C(=O)OCC(=O)NC(=O)NCCOC)ccc1OCc1ccccc1 9511213 NNFDWDQVDGPNEW-ZRDIBKRKSA-N 456.495 2.693 0 40 JFAB Cc1ccc(NS(=O)(=O)c2ccccc2C(F)(F)F)cc1S(=O)(=O)N1CCOCC1 9539494 NCBIRWZRRGHUGC-UHFFFAOYSA-N 464.487 2.836 0 40 JFAB CCCOc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)cc1 9715704 YKSDUBVFQDAKOO-UHFFFAOYSA-N 489.594 2.585 0 40 JFAB O=C(NCc1ccccc1)c1ccccc1OCC(=O)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 9789325 YMVWNBNIYDGBFE-NRFANRHFSA-N 470.591 2.954 0 40 JFAB COc1ccc(C2=NN(C(=O)CN3C(=O)C(=O)N(C4CCCC4)C3=O)[C@H](c3ccco3)C2)cc1 9792271 MMVDYISVHFWJRT-IBGZPJMESA-N 464.478 2.699 0 40 JFAB O=C(Cc1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)cc1)NCCc1ccc(Cl)cc1 9860504 BXLMPPOEFORHJT-RBUKOAKNSA-N 464.012 2.922 0 40 JFAB O=C(CCc1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 9870250 FPMNKCKVVVFLHZ-UHFFFAOYSA-N 491.635 2.827 0 40 JFAB CC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(CCC(C)C)c1ccc(Br)cc12 10335660 PKQJOZOVWFTPFF-GOSISDBHSA-N 453.362 2.997 0 40 JFAB CCC[C@H](NC(=O)[C@@H](NC(=O)COc1ccc2c3c(c(=O)oc2c1)CCCC3)C(C)C)C(=O)O 11866877 RKZBBFKOICAPOU-UGKGYDQZSA-N 472.538 2.561 0 40 JFAB COc1cc(Cl)c(C)cc1NS(=O)(=O)c1cc(N2C(=O)CCS2(=O)=O)ccc1C 11997745 WBSSQJWZOBHTAW-UHFFFAOYSA-N 458.945 2.833 0 40 JFAB NC(=O)c1ccc(NC(=O)Cn2c(=O)n(-c3ccccc3)c(=O)c3oc4ccccc4c32)cc1 12140737 QPCVFPWPNITBBE-UHFFFAOYSA-N 454.442 2.636 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3)c(=O)n2[C@H]1c1ccc(OC)cc1OC 12378030 JKXGENOHXAOETO-IMEWXKHHSA-N 464.543 2.816 0 40 JFAB CN(CCOc1ccccc1)C(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1 12557127 NWMBFJPNYRCLIE-UHFFFAOYSA-N 466.519 2.808 0 40 JFAB COc1ccc(Br)cc1S(=O)(=O)N1CCN(Cc2ccc3c(c2)CCO3)CC1 12754747 OKNYNZLTYMFMIZ-UHFFFAOYSA-N 467.385 2.899 0 40 JFAB Cc1cc(C(=O)CN2C(=O)C(=O)N(C3CCCC3)C2=O)c(C)n1C[C@@H]1COc2ccccc2O1 12819829 UDJQRQBVXJQSCV-GOSISDBHSA-N 465.506 2.861 0 40 JFAB CC[C@@H](C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 12889744 WOTLZHIBNVZFQZ-XLHILCRZSA-N 491.548 2.863 0 40 JFAB biogenic COCCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC1CCCC1)c1ccccc1F 13030037 BZZOYGJSDOFILP-QHCPKHFHSA-N 453.518 2.846 0 40 JFAB C[C@]1(c2cc3ccccc3o2)NC(=O)N(CC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)C1=O 13127547 QAONMZZTSSBTSH-XMMPIXPASA-N 481.530 2.795 0 40 JFAB Cc1cc(Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)n2nc(-c3ccccc3)nc2n1 13364920 NRTFXNWWZDUKJH-UHFFFAOYSA-N 463.567 2.925 0 40 JFAB COCCNC(=O)[C@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1cccc(F)c1 13509244 NQEJLQFZQJFWOG-QHCPKHFHSA-N 462.485 2.503 0 40 JFAB O=C(CSc1nn2c(=O)c3c(nc2s1)CCN(Cc1ccccc1)C3)N1CCCCC1 15414203 NYZBMXQIDSXGEQ-UHFFFAOYSA-N 455.609 2.814 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 15579526 NPZJOHBHQXQLTL-QGZVFWFLSA-N 495.598 2.650 0 40 JFAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCOCC2)c1 15611453 RNTBAZAIBBVBMY-JOCHJYFZSA-N 469.563 2.919 0 40 JFAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)CCc3nc4ccccc4c(=O)[nH]3)CC2)c1C 15933636 CONINPNFOPNNMV-UHFFFAOYSA-N 482.606 2.622 0 40 JFAB CC(C)(C)N1C(=O)[C@@H]2[C@@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O 16024477 NBHYGULQCYBWMP-FVJVTNMWSA-N 453.926 2.807 0 40 JFAB COc1cc(Cl)c(C)cc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 16522198 NYLQKLBQEKILCU-UHFFFAOYSA-N 455.939 2.741 0 40 JFAB COc1ccc(CC(=O)N[C@@H](c2nc3ccccc3[nH]2)C(C)C)cc1S(=O)(=O)N1CCOCC1 16699426 ICSARVLDPULFLJ-HSZRJFAPSA-N 486.594 2.648 0 40 JFAB O=C(NCc1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 17125029 SIAKLEXFHYCDQQ-UHFFFAOYSA-N 486.377 2.981 0 40 JFAB NS(=O)(=O)c1ccc(CCNC(=O)Cc2csc(NC(=O)Nc3cccc(Cl)c3)n2)cc1 17150013 BDVOCXPFMYLRKY-UHFFFAOYSA-N 493.998 2.989 0 40 JFAB CCN1CCN([C@@H](c2cc3cc(OC)c(OC)cc3[nH]c2=O)c2nnnn2C2CCCCC2)CC1 19527923 ZPVQWMREDONYJT-QHCPKHFHSA-N 481.601 2.764 0 40 JFAB O=C1C[C@@H](C(=O)Nc2cccc(OC(F)(F)F)c2)c2c(nc(N3CCCCC3)[nH]c2=O)N1 19818981 WJBLTQQGYKAVCP-CYBMUJFWSA-N 451.405 2.723 0 40 JFAB COC(=O)c1cc(NC(=O)c2ccc(CS(=O)(=O)N3CCCCC3)cc2)cc(C(=O)OC)c1 20451045 HAPYLRDYRUITHJ-UHFFFAOYSA-N 474.535 2.828 0 40 JFAB Cc1ccc(NC(=O)CN(C)C(=O)COC(=O)C2CCN(C(=O)Nc3ccccc3)CC2)cc1 21180565 LQLSLKGNVDEDIV-UHFFFAOYSA-N 466.538 2.879 0 40 JFAB COc1ccc(-c2nc(CC(=O)NCc3ccccc3S(=O)(=O)N3CCOCC3)cs2)cc1 22135054 WCCDZMKALZCJAC-UHFFFAOYSA-N 487.603 2.699 0 40 JFAB CCOC(=O)C1=C(CN2CCN(Cc3csc(-c4ccccc4)n3)CC2)NC(=O)N[C@H]1CC 22784771 QRYPWEOWMVIVIB-IBGZPJMESA-N 469.611 2.836 0 40 JFAB CCN(Cc1ccc2c(c1)OCO2)C(=O)CN1CCN(CC(=O)Nc2ccccc2Cl)CC1 22788987 NMJONHPBYCOATC-UHFFFAOYSA-N 472.973 2.674 0 40 JFAB NC(=O)[C@@H](c1ccc(Cl)cc1)N1CCN(CC(=O)N2CCS[C@H]2c2ccccc2F)CC1 22928846 CICVASTVULJRFW-GGAORHGYSA-N 477.005 2.897 0 40 JFAB Cc1ccc(-n2nc(C)c(NC(=O)CN3CCN(CC(=O)N4CCCCCC4)CC3)c2C)cc1 22932490 DJUQMGUTGGVCBE-UHFFFAOYSA-N 466.630 2.756 0 40 JFAB C[C@@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)N1CCN(C(=O)c2ccccc2OC(F)F)CC1 30265836 KLWYXNGDFKLCLS-ZDUSSCGKSA-N 492.548 2.722 0 40 JFAB C[C@@H]1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(C3CCCCC3)CC2)cc1 36317538 JHMRTGXGAYAZTL-LJQANCHMSA-N 469.673 2.889 0 40 JFAB C[C@@H](NC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)c1ccc(F)cc1F 36387039 WDISEQUZEUAVHR-MRXNPFEDSA-N 463.550 2.637 0 40 JFAB CCOC(=O)c1c(NC(=O)c2cc(C(=O)N3CCOCC3)nn2C)sc2c1CCCCC2 36612416 KSWRPRHVHIEEOM-UHFFFAOYSA-N 460.556 2.652 0 40 JFAB CCCCN1C(=O)C[C@@H](C(=O)N2CCN(C(=O)c3ccco3)CC2)[C@@H]1c1ccc(OC)cc1 47874192 NCHMHFMZDWGKLZ-OFNKIYASSA-N 453.539 2.963 0 40 JFAB COCCn1nc([C@H]2CCCN(C(=O)c3cnn(-c4ccccc4)c3C)C2)n(C2CC2)c1=O 77150207 NBXFXPWZJBLKDG-SFHVURJKSA-N 450.543 2.540 0 40 JFAB O=C(N/C(=C\c1ccc2c(c1)OCO2)C(=O)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)c1ccccc1 100392511 SOPYFJUGCBWBPY-FQGRKEDFSA-N 483.524 2.994 0 40 JFAB biogenic,in-vitro CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccccc1C(=O)NCCCOC 222930801 ZPWHFDKPRZOIPD-NRFANRHFSA-N 477.583 2.645 0 40 JFAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N(C)Cc1nc(-c2ccc(OC)cc2)no1 224188598 SLAUPEZEIFTNMJ-HXUWFJFHSA-N 488.566 2.957 0 40 JFAB CS(=O)(=O)N(CCCC(=O)NCc1nc(-c2ccccc2)no1)c1ccc(F)c(F)c1 224641848 PFDLSLARXZEEDI-UHFFFAOYSA-N 450.467 2.877 0 40 JFAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 225398146 DAXQKYKDINIXES-QZTJIDSGSA-N 493.601 2.932 0 40 JFAB CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 225441296 RUOHXDJGHVXRBJ-LEWJYISDSA-N 488.654 2.674 0 40 JFAB CC(C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 225687763 XSLHVUSCXWILJF-SFHVURJKSA-N 463.575 2.576 0 40 JFAB C[C@@H]1CCCN(c2cc(N3CCCCCC3)nc(NC(=S)NCCN3CCOCC3)n2)C1 225904356 WIVGWGBWSKVQEG-LJQANCHMSA-N 461.680 2.712 0 40 JFAB Cc1cc(OCCOCC(=O)O)c2c(=O)c(-c3ccc(OCCOCC(=O)O)cc3)coc2c1 263583735 WUGJBALMNSMVCH-UHFFFAOYSA-N 472.446 2.728 0 40 JFAB COc1ccc(CN2CC3(C2)[C@H](C(=O)N2CCOCC2)c2ccccc2C(=O)N3C(C)C)cc1 1549166119 AJDJLDZYFQFJJX-DEOSSOPVSA-N 463.578 2.756 0 40 JFAB Cc1c(CCC(=O)NCC(=O)NCC(=O)O)c(=O)oc2c(C)c3occ(C(C)(C)C)c3cc12 2116765 KHMSNRUVQFQREB-UHFFFAOYSA-N 456.495 2.703 0 40 JFAB biogenic O=C(OCn1nnc2ccccc2c1=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1 2664277 UZUUVBJTXPJRKY-UHFFFAOYSA-N 484.921 2.738 0 40 JFAB COc1ccccc1N1CCN(C(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)CC1 3569707 ONPIYXHUKCSJCT-UHFFFAOYSA-N 455.536 2.729 0 40 JFAB NC(=O)c1nsc(C(=O)N(c2ccc(F)cc2)[C@@H](C(=O)NC2CCCC2)c2ccncc2)c1N 6444846 UOEYKZUGAPEOPA-LJQANCHMSA-N 482.541 2.805 0 40 JFAB COc1cccc(OC)c1C(=O)Nc1nnc(SCC(=O)Nc2nnc(C)s2)s1 9368214 GEIZYKQHRNSOOZ-UHFFFAOYSA-N 452.543 2.698 0 40 JFAB O=C(CSc1nnc(Cc2cccs2)n1C1CCCCC1)N[C@H]1CCS(=O)(=O)C1 9662682 BZGQDCQNXZCOAC-AWEZNQCLSA-N 454.643 2.831 0 40 JFAB COc1ccccc1C(=O)NCCC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](C)C2)cc1 9683615 WPADAIRFYLCNLO-QGZVFWFLSA-N 459.568 2.874 0 40 JFAB CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OS(=O)(=O)c1ccccc1Cl 9761714 MCSVMPZSGRJHRY-UHFFFAOYSA-N 452.847 2.969 0 40 JFAB C[C@@H](NC(=O)CSc1ccc(S(=O)(=O)N2CCCCC2)cn1)c1ccc2c(c1)OCO2 9866040 GILSCVFJSJSMOH-OAHLLOKOSA-N 463.581 2.954 0 40 JFAB CCCCn1c(=O)c2ccccc2n2c(SCC(=O)NCc3ccc4c(c3)OCO4)nnc12 10052851 OPEDAORTXYONDS-UHFFFAOYSA-N 465.535 2.982 0 40 JFAB COCCn1cc(C(=O)N2CCN(C(=O)c3ccc(C)cc3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 11666214 CABMDTVDCKIHAB-UHFFFAOYSA-N 499.571 2.692 0 40 JFAB COc1ccc(N2C[C@H](C(=O)O[C@@H](C)C(=O)N3c4ccccc4C[C@H]3C)CC2=O)c(OC)c1 11833379 CLNULJGOCVBHSB-SOLBZPMBSA-N 452.507 2.966 0 40 JFAB CN(C)c1nc2cc(C(=O)OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)sc2n1-c1ccccc1 12520781 ROQZMQPBDMIUIP-UHFFFAOYSA-N 499.574 2.596 0 40 JFAB Cn1ccnc1[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccc(F)cc1 12560133 NFJXURGFPOLUDE-OAQYLSRUSA-N 456.543 2.866 0 40 JFAB CCC[C@H](NCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OC)c1ccccc1 12684685 JDVODWQPGNAQHT-FQEVSTJZSA-N 461.584 2.786 0 40 JFAB CN1CCN(S(=O)(=O)c2ccc(NS(=O)(=O)c3cc(Cl)cc(Cl)c3)cc2)CC1 12782683 DUYGVZRVYAYHEK-UHFFFAOYSA-N 464.396 2.730 0 40 JFAB O=C1CCCN1Cc1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)c1 12791904 LVTJETOASJDJGB-UHFFFAOYSA-N 479.961 2.748 0 40 JFAB CC[C@H](C)[C@@H](CO)NC(=O)[C@@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(C)C 13592533 AQVNHODNCSDOBO-BPJJUHQGSA-N 461.628 2.699 0 40 JFAB O=c1cc(CSc2nnnn2-c2ccccc2)[nH]c2[nH]n(-c3nc4ccccc4s3)c(=O)c12 14607070 HCBYVLRROWRKQZ-UHFFFAOYSA-N 474.531 2.885 0 40 JFAB O=C(NCCC12CC3CC(CC(C3)C1)C2)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc12 16047048 ILHLRMPWBCDQTO-UHFFFAOYSA-N 499.633 2.885 0 40 JFAB CC[C@@H](C(=O)O[C@H](C)C(=O)N1CC(=O)Nc2ccccc21)n1nnc(-c2ccc(Cl)cc2)n1 16289142 VVZOLJWWMZBBBT-DYVFJYSZSA-N 468.901 2.862 0 40 JFAB O=C(c1cccc(C(F)(F)F)c1)N1CCN(S(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)CC1 17149896 PQFCKFFEQQFLCI-UHFFFAOYSA-N 493.507 2.687 0 40 JFAB Cc1cccc(N(CC(=O)NC2CCCC2)C(=O)C[S@@](=O)CC(=O)Nc2ccc(F)cc2)c1 19941191 UFMKHGUWECUWEJ-MGBGTMOVSA-N 473.570 2.913 0 40 JFAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)N(C)C)C3)cc2)c1 20461211 AVXHOQIWMKSTIH-SFHVURJKSA-N 494.639 2.561 0 40 JFAB Cc1nc(-c2ccc3c(c2)CCN3C(=O)Cn2c(C(F)(F)F)ccc(C(N)=O)c2=O)cs1 21925353 CDMVVYWEMUBTRW-UHFFFAOYSA-N 462.453 2.987 0 40 JFAB CC(C)C[C@@H](C(=O)NC1CCN(CC(=O)Nc2ccccc2)CC1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 23313827 KHNHXNGGDRDKNR-ZRBLBEILSA-N 480.609 2.572 0 40 JFAB COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)cc1OC 24609753 QUSAGXILQXLUFN-UHFFFAOYSA-N 464.559 2.744 0 40 JFAB biogenic CC[C@H](C)NC(=O)CSc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cn1 25562647 IRQQKAFWCLPZCG-SFHVURJKSA-N 462.641 2.595 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccccc3C(=O)N3CCCC3)C2)cc1 26111208 PMDUVOHMQNYGEX-SFHVURJKSA-N 471.579 2.971 0 40 JFAB CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)Nc1ccc2c(c1)OCCO2 28647775 PBIURJJHANGIEM-NRFANRHFSA-N 462.524 2.561 0 40 JFAB C[C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccccc3)[C@@H](C)[C@@H]2[C@H]1O 30883671 RFUIMCCCZSTNTK-CCIZZTQPSA-N 485.669 2.693 0 40 JFAB biogenic,in-vitro CCc1ccccc1NC(=O)CSC1=N[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1OC 32640022 YPFZEXGVYMKZCW-HKUYNNGSSA-N 459.593 2.971 0 40 JFAB Cc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3cc(Cl)ccc3N3CCN(C)CC3)C2=O)cc1 32970926 UZYLUKQEJDORFX-DEOSSOPVSA-N 469.973 2.806 0 40 JFAB C[C@H]1C[C@H](C)CN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCSc2nc3ccccc3[nH]2)C1 33535954 MZEMIHPLVJTRQT-KBPBESRZSA-N 453.572 2.574 0 40 JFAB O=C1CN(CCc2cccs2)[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1 36596874 CTVSQFWEFMPUMZ-IRXDYDNUSA-N 455.399 2.568 0 40 JFAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H]1CC(=O)N([C@@H]2CCC[C@@H](C)[C@H]2C)C1 37205289 GSNWJNPGYNDUQF-YKTARERQSA-N 451.589 2.557 0 40 JFAB Cc1ccc(CNC(=O)c2cn(C)nc2S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)cc1 49400460 DVHCHNUNKLGYNS-UHFFFAOYSA-N 488.013 2.823 0 40 JFAB CCCn1cc(C(=O)n2nc(C)cc2C)c(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)n1 67197375 MPUZHPBTTCCDJE-UHFFFAOYSA-N 491.017 2.959 0 40 JFAB CC(C)C[C@@H](CNC(=O)N[C@H](CN(C)C1CCN(C)CC1)c1ccccc1)N1CCOCC1 71846867 LQQLSICXMIIJOV-LOSJGSFVSA-N 459.679 2.800 0 40 JFAB O=C(COC(=O)COc1ccc(I)cc1)Nc1ccc2c(c1)OCCO2 72331023 MHCFASMIJQVIGE-UHFFFAOYSA-N 469.231 2.623 0 40 JFAB COc1ccc(C(=O)COC(=O)[C@H](CC(C)C)N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc1 100870643 JAZHFDVHOFZQIP-UELNVNDJSA-N 451.519 2.889 0 40 JFAB COc1ccc(CCN2C(=O)C[C@@H](N3CCN(c4ccccc4Cl)CC3)C2=O)cc1OC 103292349 DYBAWOGKZSXNNZ-HXUWFJFHSA-N 457.958 2.849 0 40 JFAB CNC(=O)c1cccc(-c2ccc3c(N4CCOC[C@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)c1 139563465 JUSFANSTBFGBAF-SJORKVTESA-N 462.554 2.502 0 40 JFAB CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 222917990 BSTSLIDAYBJDCE-JOCHJYFZSA-N 477.602 2.966 0 40 JFAB CNC(=O)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O 223296663 PYADWFGLSFPTBH-VWLOTQADSA-N 479.602 2.964 0 40 JFAB CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 223496670 ISMDVZDHWIGFCR-FQEVSTJZSA-N 466.003 2.556 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 223652188 RYBZMMWEFJMHRM-FQEVSTJZSA-N 459.612 2.931 0 40 JFAB CC[C@H](NC(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 223896521 LROMEQZJMSLGCZ-NRFANRHFSA-N 482.624 2.912 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O 224108508 HHINGDFUFLYZDF-FQEVSTJZSA-N 475.611 2.795 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 225020398 AIAJDYNSVWXOCO-QGZVFWFLSA-N 479.574 2.544 0 40 JFAB CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 225450089 QQGXRQNTKHTYSU-UXHICEINSA-N 499.633 2.986 0 40 JFAB CN1CCN(C(=O)CC2(COc3cccc(Cl)c3)CCN(C(=O)c3cncnc3)CC2)CC1 257210433 BUOMKKQNEDDFTD-UHFFFAOYSA-N 471.989 2.596 0 40 JFAB COc1cc(OC)cc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3cccc4ccccc34)CC2=O)c1 408651252 CURUBXPIQDEVLI-SFHVURJKSA-N 491.500 2.532 0 40 JFAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(C(=O)OC)cc3)C2)cc1 408664234 YVHWAVYZCYKFQG-LJQANCHMSA-N 496.516 2.965 0 40 JFAB CC(C)[C@H](C(=O)OCC(=O)Nc1ccc(Br)cc1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 408671914 YJUZMSCTXAYUCG-XRJOUIEWSA-N 475.339 2.763 0 40 JFAB Cc1c(OCC(=O)N[C@@H](Cc2c[nH]c3ccc(O)cc23)C(=O)O)ccc2c3c(c(=O)oc12)CCC3 2435367 ZOZQEICSMRFONN-NRFANRHFSA-N 476.485 2.968 0 40 JFAB COCCN(C(=O)COc1ccc(Cl)cc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 3608991 WOEKDRJXDYAZSL-UHFFFAOYSA-N 493.347 2.532 0 40 JFAB Cc1ccc(Cn2nnc3c(=O)[nH]c([C@@H]4CCCN(S(=O)(=O)c5ccc(C)cc5)C4)nc32)cc1 6161879 RFEDVAYBTPSKTE-LJQANCHMSA-N 478.578 2.748 0 40 JFAB Cc1cc(-n2c(C)cc(C(=O)CN3C(=O)N[C@@](C)(c4ccc5c(c4)OCCO5)C3=O)c2C)no1 9217232 IBAJSKQQVHMSSK-DEOSSOPVSA-N 464.478 2.812 0 40 JFAB CN(C)S(=O)(=O)c1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)c1 9509735 UNPFFVVWCZGEAC-UHFFFAOYSA-N 465.597 2.754 0 40 JFAB CCOCCn1c(=O)c2c(nc3n(-c4ccccc4OC)c(-c4ccccc4)cn23)n(C)c1=O 9713293 FTHOSCXNWATVKQ-UHFFFAOYSA-N 459.506 2.851 0 40 JFAB O=C(CSc1nnc(N2CCOCC2)n1-c1cccc(F)c1)Nc1ccc2c(c1)OCCO2 9783826 CERZMVYSTFQAGH-UHFFFAOYSA-N 471.514 2.745 0 40 JFAB C[C@]1(c2ccccc2Br)NC(=O)N(CC(=O)N2CCC(c3ccccc3)=N2)C1=O 11379410 VMILFFHYBFWFJJ-OAQYLSRUSA-N 455.312 2.853 0 40 JFAB C[C@@H](Sc1nc(C(C)(C)C)nc2c1c(=O)n(C)c(=O)n2C)C(=O)NC12CC3CC(CC(C3)C1)C2 11457271 VYHXLDHZGDYHRP-WOKNKBDTSA-N 485.654 2.890 0 40 JFAB CCOC(=O)c1[nH]c(COC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c(C(=O)OCC)c1C 12531572 YFBMCRXVIRILEH-UHFFFAOYSA-N 492.550 2.818 0 40 JFAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CCC(=O)N2CCC[C@@H](C(N)=O)C2)cc1 12688586 LUBINAZWJPRKII-NFBKMPQASA-N 462.550 2.877 0 40 JFAB C[C@H](Sc1nc(CC2CCCC2)n[nH]1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 12700798 FDBGKCHTVUGWAP-HNNXBMFYSA-N 479.628 2.678 0 40 JFAB O=C(c1nccnc1-c1nc2ccccc2s1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 12752665 PHFANZZLSXSQSO-LJQANCHMSA-N 487.541 2.878 0 40 JFAB Cc1nn(-c2ccccc2)c(C)c1CN[C@H](C)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 12758359 DFJTXXNTHGRZKM-LJQANCHMSA-N 497.621 2.627 0 40 JFAB CC[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)C1=O 12820029 XUHNKBJUYNNHTL-QFIPXVFZSA-N 492.985 2.695 0 40 JFAB CNC(=O)[C@@H]1CN(C(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c2ccccc2O1 12904533 SWWPWFWDVLDBBH-QHCPKHFHSA-N 485.606 2.724 0 40 JFAB CC(C)CNC(=O)NC(=O)CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2 12982380 WVQDKHWSQBSRSL-UHFFFAOYSA-N 468.583 2.834 0 40 JFAB CCCCn1c(N)c(N(Cc2ccccc2)C(=O)COc2ccccc2OCC)c(=O)[nH]c1=O 13070598 HGUDZLHITALULK-UHFFFAOYSA-N 466.538 2.930 0 40 JFAB Cc1ccc(-n2nnnc2SCC(=O)NCc2ccc(CN3CCOCC3)cc2)cc1C 13127953 MEEAGXBAWZHLRA-UHFFFAOYSA-N 452.584 2.520 0 40 JFAB CCn1c(SCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2OC)nnc1-c1ccccc1 13145911 AGDYHCCVYKRHHW-UHFFFAOYSA-N 475.596 2.955 0 40 JFAB CC(=O)c1ccc(S(=O)(=O)N2CCN([C@H](C(=O)N3CCCC3)c3ccccc3)CC2)cc1 15483405 WNNJUWPBUYCXFB-QHCPKHFHSA-N 455.580 2.559 0 40 JFAB CC(=O)Nc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)NCCc3c[nH]c5ccccc35)[C@H]4C2=O)cc1 15894282 KSIUKGHMZRYBIB-CHQSNSNVSA-N 470.529 2.772 0 40 JFAB biogenic COc1cc(OC)c2[nH]c(C)c(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)c(=O)c2c1 19793375 NQXPLLXOGBNAQV-UHFFFAOYSA-N 451.523 2.900 0 40 JFAB COc1cc(OC)c([C@H]2OCCn3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c32)cc1OC 21175975 PGYWQFJPRNUASG-XMMPIXPASA-N 477.517 2.851 0 40 JFAB COc1ccc(N(CCC(=O)N2CCN(C(C)=O)CC2)S(=O)(=O)c2ccc(C)c(C)c2)cc1 21329672 AUKSJSZULYFOBX-UHFFFAOYSA-N 473.595 2.588 0 40 JFAB O=C(CSc1nc2ccccc2c(=O)n1CCCN1CCOCC1)N1CCc2ccccc21 21608310 VCYDXVLXDGIKKI-UHFFFAOYSA-N 464.591 2.800 0 40 JFAB CCn1c(S[C@@H](C)C(=O)N2CCN(Cc3ccccc3)CC2)nc2cc(S(N)(=O)=O)ccc21 22024303 HNVQXCKXUGITQK-KRWDZBQOSA-N 487.651 2.529 0 40 JFAB O=S(=O)(c1ccc(N2CCOCC2)c(NCc2c(F)cccc2Cl)c1)N1CCOCC1 22420952 RZJYNBWLTCTBHZ-UHFFFAOYSA-N 469.966 2.949 0 40 JFAB O=C(CSc1nnc(-c2ccc(F)cc2)n1CCN1CCOCC1)Nc1ccc2c(c1)OCO2 23956671 WWRMHHPTBOOZIJ-UHFFFAOYSA-N 485.541 2.876 0 40 JFAB O=c1[nH]c(CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)nc2scc(-c3ccco3)c12 23967646 CBMYOFZEHSJLHS-UHFFFAOYSA-N 474.539 2.890 0 40 JFAB NC(=O)[C@@H]1CC(C(=O)OCC(=O)N(CC(F)(F)F)c2ccc(Cl)cc2)=NN1c1ccccc1 24923782 KLSNZIKUIRAHCZ-KRWDZBQOSA-N 482.846 2.899 0 40 JFAB COc1ccc2nc(C)c(C(=O)N(CC(C)C)c3c(N)n(CC(C)C)c(=O)[nH]c3=O)cc2c1 25802424 LTCNZTUVOZXOMR-UHFFFAOYSA-N 453.543 2.943 0 40 JFAB CCOC(=O)C1CCN(S(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCC3)c2)CC1 26116300 NLVPXLUTGFRMRI-UHFFFAOYSA-N 454.614 2.998 0 40 JFAB CSc1nc2nc(C)c(CC(=O)OCC(=O)N(CC(F)(F)F)[C@H](C)C3CC3)c(C)n2n1 28039407 WRKUWXXRAZJCPP-LLVKDONJSA-N 459.494 2.738 0 40 JFAB CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4ccc(C)cc4[nH]3)CC2)cc1 31033293 LENGSAFPXSXJFW-UHFFFAOYSA-N 455.536 2.800 0 40 JFAB COc1cc2c(cc1OC)-c1c(c(C(=O)N3CCC(C(N)=O)CC3)nn1-c1ccccc1F)C2 32093014 HZBLXGGADOCEPN-UHFFFAOYSA-N 464.497 2.937 0 40 JFAB CCc1ccccc1NC(=O)CSC1=N[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1OC 32640021 YPFZEXGVYMKZCW-MJGOQNOKSA-N 459.593 2.971 0 40 JFAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 35413542 LVWOONNRTIHROB-IBGZPJMESA-N 496.633 2.636 0 40 JFAB Cc1ccc(-c2nn3c(=O)cc(CN4CCN(C(=O)c5ccc6c(c5)OCO6)CC4)nc3s2)cc1 35509625 SKAMMEKOMRZAOE-UHFFFAOYSA-N 489.557 2.813 0 40 JFAB C[C@H](C(=O)N1CCN(Cc2csc(-c3ccccc3)n2)CC1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 40037492 BVFSKNVLRRECDX-UIFIKXQLSA-N 464.591 2.794 0 40 JFAB CCCCn1nc(C)c(C(=O)Nc2ccc(NC(=O)CCN3C(=O)CNC3=O)cc2)c1Cl 40118638 FKJTXNVEYNVJRV-UHFFFAOYSA-N 460.922 2.778 0 40 JFAB COc1ccccc1OCCNC(=O)CNC(=O)[C@@H]1c2ccccc2C(=O)N1Cc1ccccc1 48373886 MQMIWRLRUSINJI-VWLOTQADSA-N 473.529 2.704 0 40 JFAB COc1ccccc1N1CN(CCN2CCOCC2)Cn2c1nc(C)c(Cc1ccccc1)c2=O 95481388 ZKXYZEBQPHNCBW-UHFFFAOYSA-N 475.593 2.852 0 40 JFAB CC(C)[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)CC1)C(=O)O 100775867 CFHPYBICEFNNRW-XDNAFOTISA-N 455.596 2.684 0 40 JFAB CN(C)S(=O)(=O)N1CCC[C@@H](C(=O)NCCSCc2ccc(Cl)cc2Cl)C1 216264897 WWQCBNTYRPXCEC-CYBMUJFWSA-N 454.445 2.861 0 40 JFAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 222400369 XGPPCCKBYYAAFC-BHIFYINESA-N 453.583 2.968 0 40 JFAB COc1ccc(OC[C@@H](C)NC(=O)CCCN(c2cccc(OC)c2)S(C)(=O)=O)cc1 223170397 UBSHUJFALVIBQY-QGZVFWFLSA-N 450.557 2.834 0 40 JFAB CSc1ccc(S(=O)(=O)NCCOc2ccccc2Cl)cc1C(=O)N1CCOCC1 224322822 DUHMHUCIXRZGLJ-UHFFFAOYSA-N 471.000 2.892 0 40 JFAB COc1ccc(OCCNS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)cc1 225159298 XDVWKCNESDAEEB-UHFFFAOYSA-N 468.944 2.810 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)COc1ccc(I)cc1 225208399 JEHGCGVYTNHPJE-AWEZNQCLSA-N 452.292 2.833 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 225405797 PGQDQKYYAAETLM-CQSZACIVSA-N 472.394 2.777 0 40 JFAB Cc1nc(N(C)S(C)(=O)=O)sc1C(=O)NCCNc1ccnc2cc(Cl)ccc12 225880218 PYBVFHMFSLGAIM-UHFFFAOYSA-N 453.977 2.891 0 40 JFAB Cc1cc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(CN([C@@H](C(=O)NC5CCCC5)c5ccc(F)cc5)C(=O)[C@H]24)O3)no1 245227907 YGGQLDKANGSLLH-ZQATVHPOSA-N 494.523 2.643 0 40 JFAB Cc1ncncc1C(=O)N1CCC(COc2cccc(Cl)c2)(CC(=O)N2CCOCC2)CC1 257223315 DWVHOWWOOGSZOM-UHFFFAOYSA-N 472.973 2.989 0 40 JFAB CC(C)Cc1cc(C(=O)N2CC[C@H](Oc3ccccc3)[C@@H](CC(=O)N3CCOCC3)C2)n(C)n1 257310296 UENPOJAMJLBGJY-RDPSFJRHSA-N 468.598 2.777 0 40 JFAB CCOc1ccc(N(CCCC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC)S(C)(=O)=O)cc1 260863124 WCNVQCBEDGIRRJ-HXUWFJFHSA-N 489.638 2.837 0 40 JFAB CS(=O)(=O)N1CCC[C@@H](c2nc(C(=O)N3CCC(N4CCCCC4)CC3)c3ccccn23)C1 306134433 NNBFHJYJUPMXCJ-LJQANCHMSA-N 473.643 2.564 0 40 JFAB Cc1cc(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)ccc1Br 408651353 AVFHOWMNHHHMOG-HHDFAXHISA-N 463.328 2.659 0 40 JFAB CCOc1c(I)cc(/C=C2\SC(=O)N(CC(=O)O)C2=O)cc1OC 409133941 UZZYFMUKPMQLFB-WDZFZDKYSA-N 463.249 2.819 0 40 JFAB C[C@@H](NCC1(c2ccc(Br)cc2)CCOCC1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 507843824 ZUDUEMBKKDBVEU-OAHLLOKOSA-N 496.427 2.762 0 40 JFAB Cc1noc(C)c1CCC(=O)N1CCCCNC(=O)c2cc(Cl)ccc2OC[C@@H](C)NC(=O)C1 643558245 BAZDFFOLCRGCCL-OAHLLOKOSA-N 490.988 2.813 0 40 JFAB CCOC(=O)C1CCN([C@@H](c2cc3ccc(C)c(C)c3[nH]c2=O)c2nnnn2C[C@@H]2CCCO2)CC1 909222 APPWBISHLAOUHF-REWPJTCUSA-N 494.596 2.675 0 40 JFAB CN(C)S(=O)(=O)c1ccc(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2)cc1 1346268 RCGHLABNCGEVEE-UHFFFAOYSA-N 468.564 2.797 0 40 JFAB O=C(CN1C(=O)CCC1=O)C(=O)Nc1ccc(Br)cc1C(=O)c1ccccc1Cl 3200449 ZWAGDFAOEWOYQR-UHFFFAOYSA-N 477.698 2.990 0 40 JFAB CCNC(=O)NC(=O)[C@H](C)OC(=O)c1cc(S(=O)(=O)N(C)Cc2ccccc2)ccc1Cl 3357363 HFMWNHMAQPDHPK-AWEZNQCLSA-N 481.958 2.552 0 40 JFAB O=C(CCCCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)N1CCN(C(=O)c2ccco2)CC1 4004402 YEQFLNAOYNQFAJ-UHFFFAOYSA-N 498.561 2.926 0 40 JFAB COc1ccc(CN(CC(=O)NCc2ccco2)C(=O)CCC(=O)Nc2nccs2)cc1 4388901 KAIDGKQCJAUSQT-UHFFFAOYSA-N 456.524 2.809 0 40 JFAB CCOc1ccc(CCNS(=O)(=O)c2c(C)nc3scc(C)n3c2=O)cc1OCC 8594594 IXICZHDNAUPRPO-UHFFFAOYSA-N 451.570 2.691 0 40 JFAB 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CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(s3)CCCC4)cc2)CC1 9404799 BGJRTEDQCJFCRC-UHFFFAOYSA-N 478.596 2.737 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(F)cc(F)c3)CC2)cc1OCC 10707867 IXSVCQRHXIGRBC-UHFFFAOYSA-N 454.495 2.909 0 40 JFAB CSc1ncc(C(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)n1-c1ccccc1 12520081 VGOAGZOHEAFKSF-NRFANRHFSA-N 464.547 2.719 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](c3ccccc3F)c3nccn3C)CC2)cc1 12550878 GKOGNZYPTWCOJC-JOCHJYFZSA-N 486.569 2.874 0 40 JFAB O=C(CNc1ccc(Br)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 12552881 OVCQEFHISGDOOJ-UHFFFAOYSA-N 478.412 2.883 0 40 JFAB Nc1c(N(Cc2ccco2)C(=O)c2c(Cl)nc3sccn23)c(=O)[nH]c(=O)n1Cc1ccccc1 12820279 ALFSXDJVBIOCGE-UHFFFAOYSA-N 496.936 2.970 0 40 JFAB CC[C@@H](C)N(C(=O)COc1ccccc1C(=O)NCc1ccccc1)[C@@H]1CCS(=O)(=O)C1 12854368 OSBOZLPHFXGLTM-UYAOXDASSA-N 458.580 2.810 0 40 JFAB COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1 13001500 AJAUPASMOWRKML-HSZRJFAPSA-N 488.606 2.790 0 40 JFAB 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IIAVHGNWIAPXGW-INIZCTEOSA-N 488.338 2.741 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 223739975 SDGVUXKCUNFAOL-QGZVFWFLSA-N 466.003 2.968 0 40 JFAB Cc1ccccc1-c1noc(CN(C)S(=O)(=O)c2nnc(NC(=O)C(C)(C)C)s2)n1 224891573 KJJZMZPIMSFOJK-UHFFFAOYSA-N 450.546 2.702 0 40 JFAB CCOC(=O)c1cc(NC(=O)CN(C)S(=O)(=O)c2ccc(OC)c(OC)c2)ccc1Cl 224966594 AVGUDJBYFMXRJO-UHFFFAOYSA-N 470.931 2.793 0 40 JFAB Cc1cccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 225580727 SHLXZXITKXCSOK-SFHVURJKSA-N 463.575 2.842 0 40 JFAB Nc1ncc(-c2ccc(Cl)cc2)c([C@@H]2CCCCN2C(=O)CCN2C(=O)CCNC2=O)n1 257204709 AVYKKFRQIONLHO-KRWDZBQOSA-N 456.934 2.765 0 40 JFAB Cc1n[nH]c(C)c1CCC(=O)N1CC[C@H](Oc2ccccc2)[C@@H](CC(=O)N2CCOCC2)C1 257230900 GELLNCZNEAPHGW-REWPJTCUSA-N 454.571 2.504 0 40 JFAB CCc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@H](C)C(=O)NC)S(C)(=O)=O 260863251 YKYMCXPJGAKEJE-MRXNPFEDSA-N 466.003 2.832 0 40 JFAB CN1CCN(c2cc(C(=O)N3CCN(C)C[C@@H](Cc4cccc5cccnc45)C3)ccn2)CC1 585262098 WHHORRVIRATHDS-OAQYLSRUSA-N 458.610 2.628 0 40 JFAB CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)c4cc5ccccc5oc4=O)CC3)cc21 1889206532 XNOYASYQQCZZNT-UHFFFAOYSA-N 491.475 2.928 0 40 JFAB O=C1COc2ccccc2CC=CC[C@H]2CN(C(=O)c3ccccc3Cn3cncn3)CC[C@H]2N1 2037818696 MWPMVOCMEMRLFO-LADGPHEKSA-N 471.561 2.855 0 40 JFAB COc1ccc(N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)S(C)(=O)=O)cc1Cl 916388 CYONUJTZIFDGIS-UHFFFAOYSA-N 455.939 2.603 0 40 JFAB CC(=O)Oc1cc(C(=O)OCC(=O)Nc2ccc(F)c(F)c2F)cc(OC(C)=O)c1OC(C)=O 3273951 CRXBHHQRAXOLPK-UHFFFAOYSA-N 483.351 2.675 0 40 JFAB CC(C)(C)NC(=O)CN(C(=O)C[S@](=O)CC(=O)Nc1ccc(F)cc1)c1ccccc1F 6074361 KRLNGTYVPHDSEU-YTTGMZPUSA-N 465.522 2.600 0 40 JFAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)Cn1nnc(-c2ccc(C)o2)n1 6632142 HTJWXCJFWYSQEN-LJQANCHMSA-N 468.558 2.972 0 40 JFAB Cc1ccc2[nH]c(=O)c(CN(CCCO)S(=O)(=O)c3c(C)ccc4nsnc34)cc2c1 8674178 WDSDXLWRPXNNON-UHFFFAOYSA-N 458.565 2.723 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](C)N1C(=O)N[C@@](C)(c2ccc3c(c2)CCC3)C1=O 8966321 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2.928 0 40 JFAB O=C(COc1ccc(F)cc1Br)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 9912604 SRNZAEVIDPCTCN-UHFFFAOYSA-N 475.311 2.639 0 40 JFAB CC(C)[C@@H](NC(=O)C1CCCCC1)C(=O)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 10084691 APNLLYSCBRYVCW-HXUWFJFHSA-N 471.570 2.519 0 40 JFAB COc1ccc(S(N)(=O)=O)cc1C(=O)OCC(=O)N(CCc1ccccc1)Cc1ccccc1 10455904 CHDDHIZHFCKRBJ-UHFFFAOYSA-N 482.558 2.771 0 40 JFAB O=C(NC1CCN(C(=O)CCNS(=O)(=O)c2ccc3ccccc3c2)CC1)c1ccccc1 10783231 OTMWNIPUHWAMHI-UHFFFAOYSA-N 465.575 2.929 0 40 JFAB COc1cc(NC(=O)Cc2cccs2)c(C(=O)OCC(=O)N2C[C@H](C)O[C@@H](C)C2)cc1OC 11158678 FASIGHZGJOTCKN-GJZGRUSLSA-N 476.551 2.739 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(NS(=O)(=O)c3ccc(Br)s3)CC2)cc1 12821679 RTOMVTPSTRETOW-UHFFFAOYSA-N 479.443 2.951 0 40 JFAB CN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C 12845125 VXPWHKRLRHFEBE-UHFFFAOYSA-N 480.528 2.757 0 40 JFAB CC(=O)Nc1ccc(N2C[C@]34C=C[C@H](O3)[C@@H](C(=O)NCCc3c[nH]c5ccccc35)[C@H]4C2=O)cc1 12896449 KSIUKGHMZRYBIB-LAOBSVPGSA-N 470.529 2.772 0 40 JFAB COC(=O)[C@H](CCSC)NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 12919442 WSYTVPAMHAQKKZ-INIZCTEOSA-N 463.021 2.929 0 40 JFAB Cc1ccc(NC(=O)CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)c(Br)c1 12929065 VSEUGTGQQNNDPW-UHFFFAOYSA-N 466.401 2.844 0 40 JFAB CCOc1ccc(NC(=O)[C@@H](C)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)cc1 12930052 YHGMISOWVNLSAQ-GOSISDBHSA-N 457.596 2.908 0 40 JFAB COc1ccccc1C(=O)N[C@H](CCS(C)(=O)=O)C(=O)Nc1ccc2c(c1)OC1(CCCC1)O2 12946084 RTISEYPVGLEJKO-GOSISDBHSA-N 488.562 2.909 0 40 JFAB C[C@@H](C(=O)N1CCN(C(=O)c2ccco2)CC1)N1C(=O)N[C@@](C)(c2ccc3ccccc3c2)C1=O 12947850 CCQUKOSFQPPKIQ-QLXKLKPCSA-N 474.517 2.573 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1sc2c(c1C(N)=O)CCCCC2 12991832 PTUHMPNTNQPIRY-UHFFFAOYSA-N 477.608 2.698 0 40 JFAB COc1ccc(CC(=O)N(C)Cc2ccc(Cl)cc2)cc1S(=O)(=O)N1CCOCC1 13009905 PIAZCVYPFVYOSU-UHFFFAOYSA-N 452.960 2.571 0 40 JFAB COCCNC(=O)[C@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1cccc(F)c1 13508462 IVNHSJKHFMBKHB-QFIPXVFZSA-N 451.458 2.701 0 40 JFAB CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)N2CCN(CC(=O)N3CCCC3)CC2)ccc1C 14170633 SCBZZYMTIPBRPJ-UHFFFAOYSA-N 498.649 2.590 0 40 JFAB COc1ccccc1[C@@H](CNC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)N(C)C 14190537 JTHJPXGNWGTHAF-QGZVFWFLSA-N 491.518 2.787 0 40 JFAB Cc1cc(C)c(C)c(S(=O)(=O)N[C@H](C)C(=O)N2CCN(C(=O)c3ccccc3)CC2)c1C 14245334 JNURHEJSBHEKHG-HXUWFJFHSA-N 457.596 2.572 0 40 JFAB COc1cccc(C(=O)Oc2coc(CSc3nnc(NC(C)=O)s3)cc2=O)c1OC 16047728 QLFFZLLDLUCHCO-UHFFFAOYSA-N 463.493 2.978 0 40 JFAB Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 16695300 QHUSSLQLORPIEA-UHFFFAOYSA-N 478.940 2.650 0 40 JFAB Cc1cccc(NC(=O)CSCC(=O)N(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)c1 17912483 TYWCSLGGVOOERS-UHFFFAOYSA-N 470.595 2.600 0 40 JFAB O=C(C[C@]1(O)C(=O)N(CN2CCOCC2)c2ccccc21)c1ccc(Br)s1 19991128 FQIMVHPPEZUOSI-LJQANCHMSA-N 451.342 2.608 0 40 JFAB COCCn1nnnc1[C@H](c1cc2cc(C)c(C)cc2[nH]c1=O)N1CCN(c2ccc(F)cc2)CC1 20083672 FSNOVMLAILBRTH-DEOSSOPVSA-N 491.571 2.829 0 40 JFAB Cc1ccc(C)c(N(CC(=O)Nc2ccccc2C(=O)NCC(C)C)S(=O)(=O)N(C)C)c1 20244797 MOJDPTSLWPQALF-UHFFFAOYSA-N 460.600 2.941 0 40 JFAB O=C1N[C@@](Cc2ccccc2)(c2ccccc2)C(=O)N1CN1CCN(Cc2ccncc2)CC1 22921906 LKAHXGBDSODHQA-MHZLTWQESA-N 455.562 2.847 0 40 JFAB Cc1ccc(Nc2nc(N)nc(CN3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)n2)cc1 23819248 XTCYITRWTDTNPP-LFIBNONCSA-N 465.583 2.624 0 40 JFAB CCOC(=O)C1=C(Cn2nnc(-c3cccc(C(F)(F)F)c3)n2)NC(=O)N[C@@H]1c1ccco1 24032257 JKFHGHRINQOBIC-MRXNPFEDSA-N 462.388 2.823 0 40 JFAB C[C@@H](NC(=O)CN1CCN(Cc2cc(=O)n3ccccc3n2)CC1)c1cccc2ccccc12 29522379 JUIOMQNEVCYGST-HXUWFJFHSA-N 455.562 2.843 0 40 JFAB CC1=C[C@@H](CNS(=O)(=O)c2cccs2)[C@H](C(C)C)C[C@H]1CC(=O)NCCN1CCOCC1 30879954 PDRKGFRINQUTBS-ACRUOGEOSA-N 483.700 2.720 0 40 JFAB biogenic,in-vitro COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Cc1c(C)nc2nc(C(F)(F)F)nn2c1C 32892766 KHFNRGANPNJLDK-KRWDZBQOSA-N 474.443 2.684 0 40 JFAB O=C(OCCN1CCOCC1)c1cc2cc(Br)cc(Br)c2oc1=O 36627554 RCACYWZSEOATFA-UHFFFAOYSA-N 461.106 2.807 0 40 JFAB CCCn1c(COC(=O)COc2ccccc2C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 36772301 HFYMOVNAPJWFNE-UHFFFAOYSA-N 487.578 2.898 0 40 JFAB Cc1cc(C)n2nc(CCCNC(=O)[C@H]3CCCCN3S(=O)(=O)c3ccccc3)cc2n1 40150191 NMWQHOOODYEIHE-OAQYLSRUSA-N 455.584 2.638 0 40 JFAB COc1ccc([C@H](C)NC(=O)[C@@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1OC 44900514 OBXSYFIEVSKNMX-LSDHHAIUSA-N 464.540 2.507 0 40 JFAB CCc1ccccc1Sc1nccn2c(=O)n(CC(=O)N3CCN(c4ccccc4)CC3)nc12 49009178 SARPCZSGKWGZGO-UHFFFAOYSA-N 474.590 2.953 0 40 JFAB CCOc1ccc(N2C[C@H](O)Cn3c2nc2c3c(=O)n(Cc3c(F)cccc3Cl)c(=O)n2C)cc1 96306490 XZZNHTFFSUFGGC-HNNXBMFYSA-N 499.930 2.649 0 40 JFAB CCCCNS(=O)(=O)c1ccc(OCC(=O)N2C[C@H](C(=O)OC)Oc3ccccc32)c(Cl)c1 222842341 WSNUBUMGKYEPAK-HXUWFJFHSA-N 496.969 2.764 0 40 JFAB COc1ccc(S(=O)(=O)Nc2nnc(-c3ccc(C)cc3)s2)cc1N1C(=O)CCC1=O 223511430 MIRJYGYXMLBHRC-UHFFFAOYSA-N 458.521 2.976 0 40 JFAB COc1ccccc1OCCNC(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1 223987578 BBLPXXJDHIDDNL-UHFFFAOYSA-N 498.557 2.857 0 40 JFAB Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)N(C)Cc2nc(-c3ccccc3)no2)s1 225020444 RKTGKLGVERBUQJ-UHFFFAOYSA-N 470.536 2.970 0 40 JFAB COC(=O)[C@@H]1CN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)c2ccccc2O1 225996454 YDHSCLMZLFYAHU-QHCPKHFHSA-N 480.542 2.845 0 40 JFAB CN(CC(=O)NCCNc1ccnc2cc(Cl)ccc12)S(=O)(=O)c1ccc(F)cc1 226036719 WHNMRRUIJLKXTJ-UHFFFAOYSA-N 450.923 2.876 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)Cc3cc(OC)c(OC)c(OC)c3)CC2)cc1 226074665 MEKHCXBOXJGMJA-UHFFFAOYSA-N 492.594 2.780 0 40 JFAB COc1ccc(Oc2ccc(N3C[C@@H](C(=O)OCC(=O)Nc4cc(C)on4)CC3=O)cc2)cc1 408661914 WLETYGQEJNFCHU-INIZCTEOSA-N 465.462 3.319 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3cccc(C(=O)O)c3)c(=O)n2[C@@H]1c1ccccc1 408884790 VUIXLPVSIKSGFE-MTGKDYNDSA-N 463.515 2.518 0 40 JFAB CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cccc(O)c4)c(=O)n32)cc1OCC 408941357 VPWKKHHQVPQDRH-ZAAFRKLLSA-N 480.542 2.521 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccc(Cl)cc43)c(=O)n2[C@@H]1c1ccc(F)cc1 409109556 HERDCDFOLXIVHZ-LAFOYAEKSA-N 497.935 2.913 0 40 JFAB COC(=O)c1cc(C(=O)OC)cc(-c2ccc([C@H]3CC(=O)Oc4cc(C)n(C)c(=O)c43)o2)c1 524730051 SWUCJOGNGJLLLZ-MRXNPFEDSA-N 451.431 2.968 0 40 JFAB biogenic Cc1nc(CN2CC[C@@]3(CN(C(=O)c4cc[nH]n4)C[C@@H]3c3cn(C(C)C)cn3)C2=O)cs1 585106477 SIQIMSCHNUCAJE-VGSWGCGISA-N 453.572 2.611 0 40 JFAB CN(Cc1ccccc1)C(=O)C[C@]1(COc2ccc(F)cc2)CN(C(=O)c2ccnnc2)CCO1 585287652 ZYSOLPRQWKFSRR-AREMUKBSSA-N 478.524 2.955 0 40 JFAB COc1ccc2[nH]cc(C3CCN(C(=O)NCCc4ccc(S(N)(=O)=O)cc4)CC3)c2c1 619274808 HFMLUMOWFUASLU-UHFFFAOYSA-N 456.568 2.956 0 40 JFAB C[C@@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)COc2ccc(F)cc2)CC(=O)N1 643559173 PCHHAUQCXRXXKA-MRXNPFEDSA-N 491.947 2.794 0 40 JFAB CN(Cc1ccccc1NC(=O)NC[C@H]1CC[C@@H](C(N)=O)O1)C(=O)c1cc2ccccc2o1 1669100344 MZCRINVCZQHRIJ-XLIONFOSSA-N 450.495 2.859 0 40 JFAB CC(C)(C)OC(=O)N1CCN([C@H]2CC(=O)N(c3cccc(I)c3)C2)CC1 1772715257 KRUNVXJSYPCLQY-INIZCTEOSA-N 471.339 2.949 0 40 JFAB O=C(NC1CCCC1)[C@@H](c1ccncc1)N(C[C@H]1CCCO1)C(=O)Cn1nnc(-c2cccs2)n1 887302 QRRPRPSNRLUMAC-DENIHFKCSA-N 495.609 2.604 0 40 JFAB O=C(O)[C@H](Cc1ccc(OS(=O)(=O)Cc2ccccc2)cc1)NS(=O)(=O)Cc1ccccc1 1677529 ANWQWELVWMTWQJ-QFIPXVFZSA-N 489.571 2.711 0 40 JFAB CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)N[C@@H]1CCCC[C@H]1C 8400772 ZKLBJECNZTULTH-VQIMIIECSA-N 459.616 2.953 0 40 JFAB O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)[C@@H]1CC(=O)N(CCc2ccccc2)C1 9493719 KHYNHUYJVSBVQR-HXUWFJFHSA-N 455.580 2.891 0 40 JFAB COc1ccc(NC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2ccc(C)cc2)cc1 9744696 ZCCUBIBCHULUMG-IBGZPJMESA-N 459.568 2.692 0 40 JFAB CCCCN(C(=O)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1)c1c(N)n(CCC)c(=O)[nH]c1=O 9754488 MTNWQVORNSFZIK-QGZVFWFLSA-N 490.004 2.868 0 40 JFAB CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)CCNC(=O)Nc3ccccc3)CC2)cc1 9780616 DQDFVFFZZCQYFY-UHFFFAOYSA-N 458.584 2.855 0 40 JFAB COc1ccc(NC(=O)COC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1Cl 10022200 RZVCROQSMNESNJ-UHFFFAOYSA-N 466.943 2.931 0 40 JFAB O=C(CSc1nc2ccccc2[nH]1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 12534977 SRWUPBJWMOAAIH-UHFFFAOYSA-N 450.973 2.842 0 40 JFAB CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 12727546 NYXUXNSFFGVNMQ-WMQCIHAUSA-N 467.584 2.868 0 40 JFAB Cc1nn(C)c(C)c1/C=C/C(=O)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 12757096 RKEVLUJXJMSRTC-BQYQJAHWSA-N 457.383 2.890 0 40 JFAB O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(CCOc2ccccc2Cl)CC1 12901353 NHYOXKYEEBFNDD-UHFFFAOYSA-N 478.014 2.961 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)cc1 12933475 NQEZQBMIYABULS-UHFFFAOYSA-N 494.513 2.725 0 40 JFAB O=C(NCCOc1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 12936949 TYKPBDGMVUHUNB-UHFFFAOYSA-N 459.902 2.713 0 40 JFAB O=C(CSc1nnnn1-c1cccc(Cl)c1)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 13399832 YASVCONRABCBFN-QGZVFWFLSA-N 456.915 2.701 0 40 JFAB O=C(CN(Cc1ccccc1Cl)C(=O)CNS(=O)(=O)c1ccccc1)NCc1ccco1 13503355 ZQQYQWSDFALHLR-UHFFFAOYSA-N 475.954 2.557 0 40 JFAB Cc1cc(NC(=O)CCC(=O)N(C[C@H]2CCCO2)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)no1 13505833 BPHBXBBOURPMFT-BKSPAHHJSA-N 498.580 2.746 0 40 JFAB CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)CCCN(C)S(=O)(=O)c1cccs1 14377907 VZKPIMBCAWSZGS-UHFFFAOYSA-N 463.503 2.663 0 40 JFAB COc1ccc(Cl)cc1NC(=O)CN(C)CC(=O)N1CCN(C(=O)Nc2ccccc2)CC1 14923452 GXSVMUWDMBRZJV-UHFFFAOYSA-N 473.961 2.595 0 40 JFAB O=C(OCc1cc(=O)oc2cc(O)ccc12)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 16556740 QEOKWVQVFVSPIU-AWEZNQCLSA-N 461.467 2.782 0 40 JFAB CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)OCc1nc(-c2ccccc2OC)no1 16823932 RDQIAHPPBAGFCA-SFHVURJKSA-N 457.508 2.565 0 40 JFAB CC(=O)N[C@H](CC(=O)N1CCN(CC(=O)Nc2cccc(F)c2)CC1)c1ccc(Cl)cc1 17602977 ZEIKBZQSJGSPCD-OAQYLSRUSA-N 460.937 2.829 0 40 JFAB CCN(CC(=O)N1CCN(c2ccc(F)cc2)CC1)S(=O)(=O)c1ccc(OC)c(Cl)c1 19930272 NKIHHPKNACPWQV-UHFFFAOYSA-N 469.966 2.847 0 40 JFAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)c1ccc2c(c1)CCC2 22356892 CRJQTQXQMPLPCD-UHFFFAOYSA-N 455.507 2.795 0 40 JFAB Cc1cc(C)c(N(CC(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)c(C)c1 22427739 DTAYQZVQPTZVSF-QGZVFWFLSA-N 452.598 2.659 0 40 JFAB Cc1ccc([C@@H](CNC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)N2CCN(C)CC2)o1 22938472 ZHZXQUMYMMHENF-LJQANCHMSA-N 452.511 2.733 0 40 JFAB C[C@@]1(C(=O)N2CCN(Cc3nc(=O)c4c5c(sc4[nH]3)CCCC5)CC2)Cc2ccccc2C(=O)O1 23116669 XIYSWNBISOBBGK-SANMLTNESA-N 492.601 2.679 0 40 JFAB O=C(NCc1ccccc1CN1CCOCC1)c1ccc(Cl)c(S(=O)(=O)NC2CC2)c1 23867063 GOSXQFGTKPUNOG-UHFFFAOYSA-N 463.987 2.543 0 40 JFAB CCc1cc2c(=O)n(CN3CCN(S(=O)(=O)c4cccc(Br)c4)CC3)cnc2s1 24527951 CVQSHOHBCZEHQZ-UHFFFAOYSA-N 497.440 2.747 0 40 JFAB O=C(CSc1ccc(C(F)(F)F)cn1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 24548253 PLRNCRIRNOBVNT-KRWDZBQOSA-N 467.469 2.703 0 40 JFAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)NCc2ccc(NC(=O)c3ccco3)cc2)cc1 32893056 XNTRXUJTFSYVIL-OAHLLOKOSA-N 457.508 2.524 0 40 JFAB CN(Cc1ccccc1)C(=O)CN1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1 36386763 LCVRCDDOMYUNJK-UHFFFAOYSA-N 456.395 2.958 0 40 JFAB Cc1cc(NC(=O)COc2cccc([C@@H]3CC(=O)N=C4NC=NN43)c2)ccc1Br 38199404 UGJUMQHTQLIHKQ-KRWDZBQOSA-N 456.300 2.951 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cccc(CN2CCOCC2)c1 38772902 MOYMTYZYHLLBIC-UHFFFAOYSA-N 473.595 2.954 0 40 JFAB O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1cccc(Cl)c1 44891816 WACDOOVIMWQHHY-UHFFFAOYSA-N 453.923 2.731 0 40 JFAB CC[C@@H]1CCCCN1C(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2sccc21 57428241 GHALCNIESQXJIB-MRXNPFEDSA-N 455.536 2.793 0 40 JFAB C[C@H](N[C@H](C)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(F)c(F)c1 58160764 QXIQHUKZDAINDY-LSDHHAIUSA-N 453.511 2.664 0 40 JFAB CSc1ccc([C@H]2N=C3NCN(CCN4CCOCC4)CN3c3nc4ccccc4n32)cc1 59623411 CPQFQXWXUNEHCC-QFIPXVFZSA-N 463.611 2.634 0 40 JFAB COc1ccc(NC(=O)Cn2c(=O)n(Cc3ccccc3OC)c(=O)c3sccc32)c(OC)c1 67205384 XGASXIFNSYXXKY-UHFFFAOYSA-N 481.530 2.938 0 40 JFAB O=C(Nc1ccn(Cc2cccc3cccnc23)n1)C1CCN(S(=O)(=O)c2cccnc2)CC1 71845441 JLHZQPPIYOWOTH-UHFFFAOYSA-N 476.562 2.914 0 40 JFAB C[C@@H](C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O 95351741 XDUWESNVDBWOPE-NUEKZKHPSA-N 451.445 2.820 0 40 JFAB Cc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]4C[C@H]([C@H]5C(=O)N([C@@H](C)C(=O)O)C(=O)[C@H]45)[C@@H]32)cc1 100902109 PNJWLTBJBFDYNO-APHGZDEOSA-N 470.572 2.691 0 40 JFAB Cc1ccc(N2C(=O)C[C@H](N3CCN([C@@H]4CC(=O)N(c5ccc(C)c(C)c5)C4=O)CC3)C2=O)cc1C 101598449 MJAWQDVBXKZWNG-PSWAGMNNSA-N 488.588 2.502 0 40 JFAB CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@]4(O)C(C)=O)[C@@H]3C[C@@H](OC(C)=O)[C@@]2(O)C1 123433728 CCRRWNAJAQSPHF-YYJHPZJLSA-N 450.572 2.937 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1C)S(C)(=O)=O 222503637 KJTQOKGYAOVPFB-MRXNPFEDSA-N 451.976 2.578 0 40 JFAB CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 222916262 KJFDIKPASPRAKU-HSZRJFAPSA-N 489.638 2.836 0 40 JFAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 222987917 OWZLPOWZJHICQO-SFHVURJKSA-N 471.579 2.555 0 40 JFAB COCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cc(C)n(CCCN2CCOCC2)c1C 223003355 CKCYBLDNMDAPEC-DHIUTWEWSA-N 457.644 2.841 0 40 JFAB COc1ccc(S(=O)(=O)N(C)CC(=O)NCCOc2cccc3ccccc23)cc1OC 223576867 VYHNADMJTUISGA-UHFFFAOYSA-N 458.536 2.673 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 223785639 DHSXTDZAUIRVNH-SFHVURJKSA-N 463.575 2.762 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 223982277 KGVBWBSPAPEXDA-KRWDZBQOSA-N 496.029 2.976 0 40 JFAB Cc1cccc(CN(C(=O)CN(c2ccccc2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)c1 224152819 BXQJXZOBAUHWSC-FQEVSTJZSA-N 459.612 2.951 0 40 JFAB COc1ccc(OC)c([C@H](C)NC(=O)CCc2cc(S(=O)(=O)N(C)C)ccc2OC)c1 224633946 FNYIARWXKAKETN-HNNXBMFYSA-N 450.557 2.773 0 40 JFAB COc1cccc(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 224654228 KNPARJKJCLRXHO-KRWDZBQOSA-N 479.574 2.542 0 40 JFAB CCOc1ccc(C(=O)N2CCC(C(N)=O)CC2)cc1CN(C)S(=O)(=O)c1ccc(Cl)cc1 224837194 LTOOHJTXWSYWLA-UHFFFAOYSA-N 494.013 2.897 0 40 JFAB C[C@@H]1CCCN(CCCNS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)C1 225851163 SNFFFTKVWKZXNY-CYBMUJFWSA-N 458.009 2.844 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(CC(=O)N4CCCC4)cc3)CC2)cc1 226074950 XYRBDXCUWDBWEJ-UHFFFAOYSA-N 485.606 2.900 0 40 JFAB CC(C)(C)NC(=O)[C@@H]1N(c2cccnc2)C(=O)[C@H]2[C@H](C(=O)Nc3ccccc3F)[C@@]3(C)C=C[C@]21O3 245230001 JSWKVDFMYAQIAI-XCTUXTECSA-N 478.524 2.819 0 40 JFAB COc1ccccc1CCN1C(=O)[C@H](CCC(=O)NC[C@@H]2CCCN3CCCC[C@@H]23)N=C1O 252572227 YZUWTDHXIVMNAW-ACRUOGEOSA-N 456.587 2.523 0 40 JFAB CN(C[C@@]1(O)CCCN(c2ccnc3ccncc23)C1)C(=O)c1ccc(Cn2cccn2)cc1 257208482 BMJCJEDWQKVXIR-SANMLTNESA-N 456.550 2.978 0 40 JFAB CCOc1ccccc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@H](C)C(=O)NC)S(C)(=O)=O 260749128 CJFIAPDLOYRQMX-MRXNPFEDSA-N 482.002 2.668 0 40 JFAB CCNS(=O)(=O)c1cc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)ccc1OCC 408700993 PRPVTLGZHNNKMM-UHFFFAOYSA-N 451.976 2.999 0 40 JFAB COc1ccc(F)c(CN2CCO[C@@]3(CO[C@H](C(=O)NCc4cc(F)cc(F)c4)C3)C2)c1 2056225859 DDVCUZPCCJRITG-JTHBVZDNSA-N 450.457 2.789 0 40 JFAB COCCn1c(N)c(N(Cc2ccccc2)C(=O)/C=C/c2ccc3ccccc3n2)c(=O)[nH]c1=O 3335740 QAJYFPKEUDHUPT-BUHFOSPRSA-N 471.517 2.560 0 40 JFAB COC(=O)CSCC(=O)[C@@]1(O)C[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]2(C)C1 8740181 RSOVQQJKSMPCRP-WPLVSOESSA-N 450.597 2.696 0 40 JFAB biogenic CC(=O)Nc1ccc(NC(=O)[C@H](C)Sc2nc(C)nc3c2c(=O)n(C)c(=O)n3CC(C)C)cc1 8770146 ABXOLAXGNMPYAL-ZDUSSCGKSA-N 484.582 2.532 0 40 JFAB CC(C)C(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2ccc3c(c2)OCCO3)CC1 8831621 QLZGNTVCNINCIK-UHFFFAOYSA-N 468.579 2.889 0 40 JFAB CCn1cc(C(=O)NC[C@H]2CCCO2)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccco4)CC3)cc21 9185663 MEJJROSVNZKKAE-QGZVFWFLSA-N 496.539 2.625 0 40 JFAB NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O 9217121 GIILKXARRCGUDH-IBGZPJMESA-N 462.506 2.703 0 40 JFAB CCCCc1nc2ccccc2n1CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 9222114 YKEUCVCRQYREKA-UHFFFAOYSA-N 498.605 2.683 0 40 JFAB CC(C)CC(=O)Nc1ccc(C(=O)COC(=O)[C@@H]2Cc3ccccc3CN2S(C)(=O)=O)cc1 9442094 JIAFQFYNMODFRJ-NRFANRHFSA-N 472.563 2.784 0 40 JFAB Cc1ccc2nc(-c3ccc(NS(=O)(=O)c4c(C)n(C)c(=O)n(C)c4=O)cc3)sc2c1 9489601 UPWNSMPTFLGIPL-UHFFFAOYSA-N 456.549 2.778 0 40 JFAB CCn1c(SCC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)nnc1-c1ccncc1 9494518 HDADNMLABFQKQL-UHFFFAOYSA-N 455.496 2.664 0 40 JFAB O=C1NC(Cc2ccccc2)(Cc2ccccc2)C(=O)N1CN1CCN(c2ccncc2)CC1 9666885 NOGBRKNHVWZNKR-UHFFFAOYSA-N 455.562 2.937 0 40 JFAB COc1cc(C(=O)NCc2nnc(SCC(=O)Nc3cccc(F)c3)o2)cc(OC)c1OC 9673858 VHIUJWUBTCBIQQ-UHFFFAOYSA-N 476.486 2.895 0 40 JFAB O=C1NC(Cc2ccccc2)(Cc2ccccc2)C(=O)N1CN1CCN(c2ccccn2)CC1 9683334 DCVZURHSPYOKPX-UHFFFAOYSA-N 455.562 2.937 0 40 JFAB O=C1c2ccccc2S(=O)(=O)N1CCSc1ccc(S(=O)(=O)N2CCCCCC2)cn1 9727659 YUHSKSYFRYZVSV-UHFFFAOYSA-N 481.621 2.583 0 40 JFAB O=C(c1cnn(Cc2ccccc2)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 9730162 IHTOLRZYNYZGQQ-UHFFFAOYSA-N 464.591 2.957 0 40 JFAB CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(=O)n2cc(Br)ccc2n1 9957689 YGBPRALOJKAVLV-IBGZPJMESA-N 483.322 2.729 0 40 JFAB CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)c2ccc(NC(=O)CSc3nccn3C)cc2)C1=O 9969088 SLGBDURVNKFNNG-XMMPIXPASA-N 492.561 2.653 0 40 JFAB Cc1ccc(C(C)C)c(OC[C@H](O)Cn2c(N3CCC(C)CC3)nc3c2c(=O)n(C)c(=O)n3C)c1 10386117 NFCOGSGUYBPJIW-LJQANCHMSA-N 483.613 2.542 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCN(CC(=O)NCc3ccccc3OC(F)(F)F)CC2)cc1 11497733 ABFQNDUPERUIRJ-UHFFFAOYSA-N 485.528 2.906 0 40 JFAB O=C(Cc1coc2cc(O)ccc12)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 12732579 LAOGPFKIKKHEBC-UHFFFAOYSA-N 479.352 2.977 0 40 JFAB CC(C)(C)c1ccc([C@@]2(C)NC(=O)N(Cc3cccc(S(=O)(=O)N4CCOCC4)c3)C2=O)cc1 12811783 AQLBOZDPJZKRON-RUZDIDTESA-N 485.606 2.972 0 40 JFAB COc1cccc(CCC(=O)N2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)c1OC 12980211 UWEJKOSEROJSTH-UHFFFAOYSA-N 470.950 2.962 0 40 JFAB CC(C)CCN(C(=O)CN1c2ccccc2C[C@@H]1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 13038862 PNEAWNDQAVZEBX-IBGZPJMESA-N 475.593 2.997 0 40 JFAB COc1ccc(C(=O)N(C)Cc2c(C)nn(-c3ccccc3)c2C)cc1S(=O)(=O)N1CCOCC1 13126591 XNXJVVDIWHHCQK-UHFFFAOYSA-N 498.605 2.791 0 40 JFAB O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(C[C@@H](O)COCc2ccccc2)CC1 13131554 IPGUCOALZBVRII-LJQANCHMSA-N 458.502 2.589 0 40 JFAB COc1ccc([C@H](c2nnnn2C[C@@H]2CCCO2)N2CCN(c3ccccc3)CC2)c(OC)c1 13504470 GBLLHUHYRUAREB-XUZZJYLKSA-N 464.570 2.781 0 40 JFAB COCCNC(=O)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21 13508753 GCGQOJBDGZDGJA-VWLOTQADSA-N 457.534 2.964 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)NCCCN1CCC(C)CC1 13646751 VWONXMGBIRLIBG-UHFFFAOYSA-N 451.633 2.968 0 40 JFAB COc1ccc(N(CC(=O)NCCCN2CCCCC2)S(=O)(=O)c2ccccc2)c(OC)c1 13667781 NCJCOXWHYZOWHD-UHFFFAOYSA-N 475.611 2.891 0 40 JFAB COc1ccc(C(=O)N[C@@H]2CCCc3ccccc32)cc1S(=O)(=O)NCCCN1CCOCC1 14083831 SEMIHKATSOCBOZ-JOCHJYFZSA-N 487.622 2.503 0 40 JFAB COCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCC(C)CC2)c1 14399726 XFRNGWZQAJRYBE-UHFFFAOYSA-N 489.594 2.744 0 40 JFAB COc1ccc(C(=O)NCCc2nnc(S[C@H](C)C(=O)Nc3nc(C)c(C)s3)n2C)cc1 15019501 BHCJNSHBSBYHLV-CQSZACIVSA-N 474.612 2.989 0 40 JFAB O=C(OCc1cc(=O)oc2cc(O)ccc12)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 16556738 QEOKWVQVFVSPIU-CQSZACIVSA-N 461.467 2.782 0 40 JFAB Cc1nn(C(=O)c2ccccc2I)c(C)c1S(=O)(=O)N1CCCCC1 16976517 NYJYYJIQNJWSEG-UHFFFAOYSA-N 473.336 2.968 0 40 JFAB CCc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)NC[C@@H]3CCCO3)cc2c1 19823004 GNPXSNPTZPBESD-QFIPXVFZSA-N 472.655 2.668 0 40 JFAB CCOC(=O)C1=C(CN2CCN(Cc3cn(CC)nc3C)CC2)N(CC)C(=O)N[C@@H]1c1ccccc1 20045882 UDFNUOZJUZCKJM-RUZDIDTESA-N 494.640 2.933 0 40 JFAB CCOC(=O)C1=C(CN2CCN(Cc3cnn(CC)c3)CC2)N(CC)C(=O)N[C@H]1c1ccccc1 22031772 HMKFGBCFBCTBEZ-DEOSSOPVSA-N 480.613 2.624 0 40 JFAB O=S(=O)(CCN1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccc(Br)cc1 22135258 LWQPQFCOJOTWKQ-UHFFFAOYSA-N 467.385 2.769 0 40 JFAB CCOc1ccc(NC(=O)C(=O)NCCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 22229180 KLNGRCPIERRPCZ-UHFFFAOYSA-N 459.568 2.557 0 40 JFAB COc1ccc(NC(=O)c2ccc(CN3CCCCC3)cc2)cc1S(=O)(=O)N1CCOCC1 22383868 XGYFLAFZDFDGAE-UHFFFAOYSA-N 473.595 2.954 0 40 JFAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)N2CCN(Cc3ccncc3)CC2)cc1 23800840 GEEAQCKPJWEYCF-UHFFFAOYSA-N 480.590 2.873 0 40 JFAB O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)c1cccc2c3c([nH]c12)CCCC3 27609859 MNJMXVSFMQFVIX-UHFFFAOYSA-N 453.564 2.998 0 40 JFAB CSc1nc2nc(C)c(CC(=O)OCC(=O)N(CC(F)(F)F)[C@@H](C)C3CC3)c(C)n2n1 28039404 WRKUWXXRAZJCPP-NSHDSACASA-N 459.494 2.738 0 40 JFAB CCN(CC)S(=O)(=O)c1c(C)nn(CC(=O)Nc2cccc(I)c2)c1C 32765083 FEYCJCJKNVOWKI-UHFFFAOYSA-N 490.367 2.774 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)CN2CCCCCC2=O)c1 33028552 YOEZANRLLPYCJS-UHFFFAOYSA-N 450.605 2.658 0 40 JFAB C[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)OCC(=O)NC(=O)Nc1ccc2c(c1)OCO2 40157433 HYBAFTYZYDNDJK-AWEZNQCLSA-N 469.494 2.723 0 40 JFAB Cc1ccccc1CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cccc(Cl)c2)CC1 56952757 BXAQTWBOCHOPAT-UHFFFAOYSA-N 478.984 2.756 0 40 JFAB O=C(C[C@@H](CN1CCN(Cc2ccccn2)CC1)C(=O)O)Nc1cccc(C(F)(F)F)c1 71280207 ZHMMAOWGUJRLKY-INIZCTEOSA-N 450.461 2.948 0 40 JFAB COc1cc(NC(=O)CN2N=C(c3nc(-c4ccccc4)no3)CCC2=O)cc(OC)c1OC 71328278 SOTPDEBECIBAKZ-UHFFFAOYSA-N 465.466 2.728 0 40 JFAB O=C(COC(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)/N=c1\sccn1Cc1ccccc1Cl 103126021 GLTOSTQYDYFLMI-NFRDLQMXSA-N 489.981 2.787 0 40 JFAB CSCC[C@H](NC(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)C(=O)Nc1ccccc1F 136569856 YUZDNKKDENIRFC-FCEWJHQRSA-N 458.559 2.877 0 40 JFAB COc1cccc(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1 222640618 PNTYOVPFGFZXNA-SFHVURJKSA-N 475.611 2.793 0 40 JFAB CSc1ccc(S(=O)(=O)N[C@H](C)c2ccc3c(c2)OCCO3)cc1C(=O)N1CCOCC1 222704485 YUXUAXJEMSRUEH-OAHLLOKOSA-N 478.592 2.692 0 40 JFAB CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 222770705 JGJBTHJFWWIIQQ-ZDUSSCGKSA-N 498.388 2.691 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 222793996 MHROWZLLVQHEIL-GOSISDBHSA-N 475.611 2.748 0 40 JFAB COc1ccc(CN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)cc1 222936295 XNMUJLQRKXUINY-FQEVSTJZSA-N 489.638 2.646 0 40 JFAB CCCSc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCN(C)CC3)ccc2C)s1 223319894 KLEAADFGIVDAOV-UHFFFAOYSA-N 455.631 2.537 0 40 JFAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)NCc3ccccc3CN3CCCC3=O)s2)c1 224469976 OWNVINVXRCBSMP-UHFFFAOYSA-N 485.591 2.700 0 40 JFAB O=C(NC[C@@H]1COc2ccccc2O1)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 225264528 KDXMMLRUDFNRTD-MRXNPFEDSA-N 482.961 2.977 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 225387954 CUULJKASCRDEIY-MRXNPFEDSA-N 451.976 2.578 0 40 JFAB CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 225441901 KOPKUOVXDVSGPN-QHCPKHFHSA-N 488.654 2.676 0 40 JFAB COc1ccc(OC[C@H](C)NS(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)cc1 225531206 QBKJXHVPKYBALT-AWEZNQCLSA-N 462.553 2.853 0 40 JFAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 225584051 VKMGMPZBNFJXMZ-INIZCTEOSA-N 467.538 2.673 0 40 JFAB COc1ccc(S(=O)(=O)N(CC(=O)NCCSc2nc(C)n[nH]2)Cc2ccccc2)cc1C 226046160 HNMFDVCZRDFTBW-UHFFFAOYSA-N 489.623 2.530 0 40 JFAB Cc1cc(Nc2cc(N3CCN(C)CC3)nc(C[C@H]3CCN(C(=O)C4CCCCC4)C3)n2)[nH]n1 257315808 VCVMUPDBXFWPAD-LJQANCHMSA-N 466.634 2.975 0 40 JFAB Cc1c(Cl)cccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2Cl)C1 408651344 DFLJIGDCRWPNHU-CYBMUJFWSA-N 464.305 2.977 0 40 JFAB CC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(C(C)(C)C)cc3)C2)cc1 408663412 YALGCVWBJZAOAW-IBGZPJMESA-N 479.533 2.862 0 40 JFAB CC(=O)Nc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)c2)cc1 408664614 QTNNYBQCQRLPHH-PCNTZYQVSA-N 475.501 2.976 0 40 JFAB O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)Nc1ccc(F)cc1 408668014 UNGXFXRMTVMBPO-YHURMRGJSA-N 464.493 2.950 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(O)c3)c(=O)n2[C@H]1c1ccccc1OCC 408739234 UKEJRYALBWFIMX-PZHBDVNGSA-N 464.543 2.903 0 40 JFAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)ccc1OCC(N)=O 409199971 GCWQHQVRARVYKV-ODLFYWEKSA-N 469.519 2.933 0 40 JFAB CN(Cc1ccccc1)C(=O)C[C@]1(COc2ccc(F)cc2)CN(C(=O)c2cncnc2)CCO1 585287555 YUVQHTNAGHTKHB-AREMUKBSSA-N 478.524 2.955 0 40 JFAB O=C(Cn1cnc2c(cnn2-c2ccccc2Cl)c1=O)Nc1ccc(N2CCOCC2)cc1 1330947 SLWISGNVEGLLCL-UHFFFAOYSA-N 464.913 2.711 0 40 JFAB O=C(CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1Cc1ccco1)NC1CC1 1356083 SMIUSBQWZVHXMB-UHFFFAOYSA-N 487.607 2.742 0 40 JFAB O=C(OCCN1C(=O)c2ccccc2C1=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12 3383996 JDTQBHVGMYDXJV-UHFFFAOYSA-N 453.454 2.898 0 40 JFAB CCCn1c(=O)n(C)c(=O)c2c(SCC(=O)N(C)Cc3cccs3)nc(C(C)C)nc21 3445826 HGIDFCZNSOQCED-UHFFFAOYSA-N 461.613 2.836 0 40 JFAB O=C(CSc1nc(=O)c(-c2ccccc2NC(=O)C(F)(F)F)n[nH]1)NC(=O)Nc1ccccc1 8655815 CSAPRDGWGJGMEV-UHFFFAOYSA-N 492.439 2.773 0 40 JFAB Cc1ccccc1N(CC(=O)Nc1cc2c(cc1Br)OCCO2)S(C)(=O)=O 9222550 PLVZKFXEFQCRAV-UHFFFAOYSA-N 455.330 2.933 0 40 JFAB COc1cc(NC(=O)COC(=O)[C@H](CC(C)C)N2C(=O)c3ccccc3C2=O)cc(OC)c1OC 9317457 JYGFZQAJZMCHJQ-SFHVURJKSA-N 484.505 2.905 0 40 JFAB Cc1cc(C)n(-c2ccc(SCC(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3Cl)nn2)n1 9577871 YYNMGTRLIYDQSY-UHFFFAOYSA-N 481.003 2.914 0 40 JFAB C[C@H](Sc1nnc(COc2ccccc2Cl)n1C1CC1)C(=O)N[C@@H]1CCS(=O)(=O)C1 9606602 ASXWFZZAKWLUFX-QWHCGFSZSA-N 471.004 2.629 0 40 JFAB Cn1c(C[C@@H]2CCS(=O)(=O)C2)nnc1SCC(=O)N[C@@H](c1ccccc1)c1cccs1 9665632 RASUWVIBCMENNS-YWZLYKJASA-N 476.649 2.852 0 40 JFAB CCOc1ccc(-c2ccc(=O)n(CCNS(=O)(=O)c3ccc(NC(=O)CC)cc3)n2)cc1 9844857 XPKOHZVYMBCDKE-UHFFFAOYSA-N 470.551 2.636 0 40 JFAB CCc1cccc2c(C(=O)COC(=O)CN(C)S(=O)(=O)c3ccc(NC(C)=O)cc3)c[nH]c12 9984384 FRTMVPDSNNJAOL-UHFFFAOYSA-N 471.535 2.735 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccc(N2CCOCC2)cc1 10272044 JTRYSLBVWKLHRK-UHFFFAOYSA-N 459.568 2.959 0 40 JFAB COc1ccc(-c2cc(C(=O)Nc3ccc4c(c3)NC(=O)CO4)nn2[C@H]2CCS(=O)(=O)C2)cc1 11997052 RWCFSMQYQMUBHG-INIZCTEOSA-N 482.518 2.502 0 40 JFAB Cc1ccc(C)c(CN2CCCN(CC(=O)N3CCN(c4ccc(F)cc4)CC3)S2(=O)=O)c1 12415532 YVGFJNVDZPSTKL-UHFFFAOYSA-N 474.602 2.544 0 40 JFAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCCSc4ccccc43)CC2)cc1 12557833 YSSXVCFRJQEUJY-UHFFFAOYSA-N 473.620 2.725 0 40 JFAB COCCn1c(N)c(N(Cc2ccccc2)C(=O)c2nc(-c3ccco3)sc2C)c(=O)[nH]c1=O 12739310 LBJYKHCBIWFXCJ-UHFFFAOYSA-N 481.534 2.637 0 40 JFAB Cc1ccc(NC(=O)NC(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCCCO4)C2=O)c(C)c1 12757872 INEAERVXQDHFLZ-DEOSSOPVSA-N 466.494 2.580 0 40 JFAB CNS(=O)(=O)c1cc(C(=O)OCC(=O)c2cc(C)n(C[C@@H]3CCCO3)c2C)ccc1Cl 12802089 SARMPDDWZPPQGQ-INIZCTEOSA-N 468.959 2.885 0 40 JFAB COc1ccccc1N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NCCN2CCCC2)c1 12907704 BMYMGFNQPUIULP-UHFFFAOYSA-N 451.976 2.999 0 40 JFAB COc1ccc(NC(=O)Cn2nc(C)c(S(=O)(=O)N3CCC(C)CC3)c2C)cc1OC 12909532 IBIZJRNCDINSCQ-UHFFFAOYSA-N 450.561 2.576 0 40 JFAB C[C@H]1C[C@@H](C)CN(C(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)c2)C1 13096128 FRDSKFHYAAAMBD-WNKDZCFJSA-N 487.018 2.799 0 40 JFAB COc1ccc(NC(=O)[C@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1OC 13514467 QONINAZIYXQDOK-KRWDZBQOSA-N 489.594 2.556 0 40 JFAB CNC(=O)c1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc4cc(OC)ccc4c3)C2=O)cc1 14181388 GYWABUJNBNGMPB-VWLOTQADSA-N 460.490 2.614 0 40 JFAB CCN(C[C@@H]1COc2ccccc2O1)C(=O)CN1C(=O)N[C@@](C)(c2cc3ccccc3o2)C1=O 14185782 WGKVVHZICRWWLK-NSYGIPOTSA-N 463.490 2.888 0 40 JFAB O=C(NCCc1c[nH]c2ccccc12)[C@H]1[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C[C@]23C=C[C@H]1O3 15894184 UTEXEVRNNFJJAJ-VBHAUSMQSA-N 471.513 2.538 0 40 JFAB biogenic O=C(NCCCCCCNC(=O)N[C@@H](Cc1ccccc1)C(=O)O)N[C@@H](Cc1ccccc1)C(=O)O 16478765 OSWCBPFKBOEKJV-VXKWHMMOSA-N 498.580 2.537 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc(S(=O)(=O)N(C)C)cc3s2)cc1 17288007 HVILJGVCYHTGFI-UHFFFAOYSA-N 496.636 2.829 0 40 JFAB Cc1ccccc1-n1c(S[C@H](C)C(=O)N2CC(=O)Nc3ccccc32)nnc1N1CCOCC1 18518132 NNNBXONYNUZDMI-QGZVFWFLSA-N 478.578 2.878 0 40 JFAB C[C@@H](NC(=O)c1ccccc1F)c1nnc(SCC(=O)N2CCN(C)CC2)n1-c1ccccc1 19852396 NSCHAQQNPQSODJ-QGZVFWFLSA-N 482.585 2.764 0 40 JFAB CS(=O)(=O)N(CC(=O)NCc1ccccc1-n1ccnc1)c1ccc(Br)cc1 20492907 LXNORKOROKPIFN-UHFFFAOYSA-N 463.357 2.717 0 40 JFAB CCCn1c(N2CCN(C(=O)c3cccc(OC)c3)CC2)nc2cc3c(cc2c1=O)OCCO3 28555966 JCBPDHZSSHTJOK-UHFFFAOYSA-N 464.522 2.549 0 40 JFAB O=C(CN1C(=O)c2ccccc2C1=O)Nc1cccc(S(=O)(=O)N2CCc3sccc3C2)c1 29136844 DAGRYVUSGISVQT-UHFFFAOYSA-N 481.555 2.730 0 40 JFAB Cc1nn(C)c2nc(-c3cccs3)cc(C(=O)NC[C@]3(N4CCOCC4)CCSC3)c12 29348935 BTGWPCKDULWPDZ-JOCHJYFZSA-N 457.625 2.943 0 40 JFAB COc1ccc(-c2cc(C(=O)N[C@@H]3CCC[C@H](C)[C@H]3C)n[nH]2)cc1S(=O)(=O)N1CCOCC1 37442802 FXCJBXDTXOFQSR-LZLYRXPVSA-N 476.599 2.661 0 40 JFAB COc1ccc([C@@H]2C[C@@H](c3ccc(F)cc3)N3NC(NC(=O)CCCC(=O)O)=NC3=N2)cc1 38193035 VHJCGKVAHOHFMD-OALUTQOASA-N 453.474 2.924 0 40 JFAB CCOC(=O)c1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(Cl)cn3)C2)cc1 40149851 OTLAQQHOMCVOBD-HNNXBMFYSA-N 451.932 2.951 0 40 JFAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3cccc(Cl)c3)CC1)n2Cc1ccccc1F 56952711 ZMAXPXPBUVOIGM-UHFFFAOYSA-N 482.947 2.586 0 40 JFAB CCCn1c(=O)[nH]c(=O)c2cc(C(=O)NCc3ccc(Cn4cnc5ccccc54)cc3)cnc21 69950866 PIGMAYXKISXQGC-UHFFFAOYSA-N 468.517 2.823 0 40 JFAB CC(=O)c1ccc(N2CCN(CC(=O)N[C@@H](C)[C@H](c3ccccc3)N3CCOCC3)CC2)c(F)c1 95961258 XDCWOTWNDHKSOI-CCLHPLFOSA-N 482.600 2.729 0 40 JFAB COC(=O)c1c(NC(=O)[C@H]2SC(NCc3ccccc3)=C(C(N)=O)C2=N)sc2c1CCCC2 102186619 BDZXQNZYVGULRH-SFHVURJKSA-N 484.603 2.974 0 40 JFAB Cc1nc(SCC(=O)NC[C@H]2CN(Cc3ccccc3)CCO2)n(C[C@H]2CCCO2)c1C 105702493 POFLUMKCNNAFNA-YADHBBJMSA-N 458.628 2.788 0 40 JFAB Cc1cc(S(=O)(=O)NC(C)C)ccc1OCC(=O)Nc1ccc(CC(=O)N2CCCC2)cc1 222770618 WZHUPEARDWJAFY-UHFFFAOYSA-N 473.595 2.864 0 40 JFAB CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O 222892878 JIMONQLYBQRSRV-HNNXBMFYSA-N 486.421 2.965 0 40 JFAB C[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 223108570 DFDOMINNQLLWBM-SFHVURJKSA-N 477.602 2.966 0 40 JFAB COC(=O)c1cc(S(=O)(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)ccc1Cl 223905558 YJNWNKJDOOERQZ-ZDUSSCGKSA-N 452.916 2.836 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 223979444 OTGKMYRGVOWVHN-LJQANCHMSA-N 475.611 2.631 0 40 JFAB COc1ccc(-c2noc(CNC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)n2)cc1 225541781 XREPXRYIZNJODR-MRXNPFEDSA-N 474.514 2.601 0 40 JFAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ncn[nH]2)Cc2ccccc2)cc1C 226060916 XRURFCQIXOZSLM-UHFFFAOYSA-N 489.623 2.611 0 40 JFAB CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)CN(Cc2cccs2)C[C@H]2CCCO2)C1=O 245237720 SRGMTCJVDYDIQU-WZONZLPQSA-N 456.568 2.618 0 40 JFAB COc1ccc([C@@H]2CN(CC(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)CCN2C)cc1 257202722 ANBJVPKMQWQQIX-DEOSSOPVSA-N 486.638 2.797 0 40 JFAB COc1ccccc1[C@H]1CN(C(=O)c2ccccc2NC(=O)c2ccn(C)n2)CCN1C(C)=O 257311297 UIVBJWDDOWXHFN-JOCHJYFZSA-N 461.522 2.727 0 40 JFAB Cc1nn(C)cc1NC(=O)CN1CCO[C@H](c2cc(CCOc3ccc(Cl)cc3)n(C)n2)C1 257324047 WMXXYDPRRAUOEH-QFIPXVFZSA-N 472.977 2.749 0 40 JFAB CNC(=O)c1cccc([C@H]2CN(C(=O)C3(c4ccccc4F)CCOCC3)CCN2C(C)=O)c1 257336061 YMZWIOLATAECOE-HSZRJFAPSA-N 467.541 2.666 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc(NC(C)=O)c3)C2)cc1OC 408584981 XJJZOFJMDYKUDU-MRXNPFEDSA-N 461.540 2.702 0 40 JFAB COCCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 408620678 QJWYOFRORFCMTA-UHFFFAOYSA-N 467.975 2.819 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@@H](C)N(c1ccc(Cl)cc1)S(C)(=O)=O 408630945 YHKPTAHTMTUWPC-GFCCVEGCSA-N 470.931 2.937 0 40 JFAB CCS(=O)(=O)N(CC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1ccc2c(c1)OCO2 408705385 DNJSLNXQWOACBX-UHFFFAOYSA-N 465.959 2.574 0 40 JFAB Cc1ccc(C(=O)N2CC3(C2)[C@H](C(=O)N2CCOCC2)c2ccccc2C(=O)N3C(C)C)cc1F 1549166601 GNWUOEUUHWYMKC-QHCPKHFHSA-N 479.552 2.836 0 40 JFAB COCCOCC(=O)Oc1ccc(-c2coc3cc(OC(=O)COCCOC)ccc3c2=O)cc1 2061000041 XOKLLMOFBLQSMK-UHFFFAOYSA-N 486.473 2.597 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@@H](C)N(c2ccccc2)S(C)(=O)=O)cc1 667240 ZMYYKXAFFQDVKK-MRXNPFEDSA-N 453.586 2.510 0 40 JFAB O=C(O)Cn1c2ccccc2c2nnc(SCC(=O)N3CCN(c4ccccc4F)CC3)nc21 1331143 YMSBTRSEEVSOMP-UHFFFAOYSA-N 480.525 2.644 0 40 JFAB CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NC(=O)NC(C)(C)C)c1 3311379 GRUJTRQVKPHBLO-UHFFFAOYSA-N 481.958 2.946 0 40 JFAB O=C(COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1nc2ccccc2s1 3331954 DXJXBKNXTYRIRM-JXMROGBWSA-N 487.559 2.512 0 40 JFAB CCN(CC)CCN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)NCCCN1CCOCC1 6193441 UEBBIHUTAURBMO-UHFFFAOYSA-N 473.687 2.577 0 40 JFAB O=C(CCNS(=O)(=O)c1cccc(C(F)(F)F)c1)OCc1cc(=O)oc2cc(O)ccc12 9201941 URNNNCSXBNHFBB-UHFFFAOYSA-N 471.409 2.929 0 40 JFAB COC(=O)C1=C(N)Oc2n[nH]c(C)c2[C@@]12C(=O)N(Cc1ccc(Cl)cc1)c1ccccc12 9307779 HIRDXDDPJZHNSV-HSZRJFAPSA-N 450.882 2.940 0 40 JFAB O=C(COC(=O)CN1C(=O)c2ccccc2C1=O)Nc1ccc(Br)cc1Br 9316932 FURAOKZCKBQQNH-UHFFFAOYSA-N 496.111 2.990 0 40 JFAB CCOC(=O)c1cccc(NC(=O)CC[C@@H]2NC(=O)N(CCc3ccc(OC)cc3)C2=O)c1 9420514 HLOUQLAGTMCNSH-FQEVSTJZSA-N 453.495 2.754 0 40 JFAB CN(C[C@H]1COc2ccccc2O1)C(=O)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1 9465379 ACFSSUCELBODGW-IBGZPJMESA-N 496.541 2.806 0 40 JFAB CC(C)(C)c1csc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)n1 9469903 FFYYQVNQZMDNQI-UHFFFAOYSA-N 494.639 2.550 0 40 JFAB COc1ccc(OCc2nnc(SCC(=O)Nc3sc4c(c3C(N)=O)CCC4)n2C)cc1 9781453 JXOIRZAAFBVSPX-UHFFFAOYSA-N 473.580 2.783 0 40 JFAB O=C(CCCS(=O)(=O)c1ccc(F)cc1)Nc1nnc(Cc2ccc3c(c2)OCCO3)o1 9813292 HMUFUHUBWINOLJ-UHFFFAOYSA-N 461.471 2.763 0 40 JFAB COC(=O)C1=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H](c2cccc(Br)c2)n2nnnc2N1 10232267 BGRNEOCYFAYJLE-INIZCTEOSA-N 485.254 2.669 0 40 JFAB CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1 12527934 ZNFDCRYPWMUQMP-UHFFFAOYSA-N 494.564 2.916 0 40 JFAB CN(c1ccc(OCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1)S(=O)(=O)c1cccs1 12567903 CMBOJNWDKAXWGC-UHFFFAOYSA-N 489.575 2.530 0 40 JFAB CCOC(=O)c1ccc(N2C(=O)C[C@@H](Nc3cc(S(=O)(=O)N(CC)CC)ccc3C)C2=O)cc1 12607726 ISNXRHUBRJWYIU-OAQYLSRUSA-N 487.578 2.946 0 40 JFAB O=C(c1ccc(I)cc1)N1CCC(NS(=O)(=O)c2cccs2)CC1 12821521 RHVDSMACXMBTFK-UHFFFAOYSA-N 476.361 2.936 0 40 JFAB O=C(c1ccc(Cl)c(S(=O)(=O)NC[C@H]2CCCO2)c1)N1CCN(c2ccccc2)CC1 13096308 NTOKGQHLAQFPDP-LJQANCHMSA-N 463.987 2.760 0 40 JFAB C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)cc2)C[C@@H](C)O1 13148207 QMHWUJUNRKGYNO-GOQZIQLPSA-N 483.634 2.956 0 40 JFAB O=C(NCCCC(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)c1ccc(Cl)cc1 13149450 VRVQNUGOFSOLFG-LDADJPATSA-N 475.998 2.995 0 40 JFAB CCCCn1c(N)c(N(CCOC)C(=O)c2cccc(OCc3ccccc3)c2)c(=O)[nH]c1=O 14624284 MTOCFDSDSTXLQD-UHFFFAOYSA-N 466.538 2.791 0 40 JFAB C[C@@H](NC(=O)[C@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1)c1ccc(S(N)(=O)=O)cc1 17852504 CBVDGWUJEZDKCQ-OCCSQVGLSA-N 455.458 2.583 0 40 JFAB CCOC(=O)[C@@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@H]1c1cc(OC)c(O)c(OC)c1 19818545 UEMKWYLOCJIRMM-SFTDATJTSA-N 483.521 2.911 0 40 JFAB COCCn1nnnc1[C@H](c1cc2cc(C)c(C)cc2[nH]c1=O)N1CCN(c2ccccc2F)CC1 19973220 MBGFMYGAQZPUAQ-DEOSSOPVSA-N 491.571 2.829 0 40 JFAB COc1ccc(S(=O)(=O)NCc2ccccc2-n2ccnc2)cc1I 20110732 OEVRRJOTTMBFHY-UHFFFAOYSA-N 469.304 2.964 0 40 JFAB COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)O[C@@H](C)C(=O)c2ccc(F)cc2)CC1 21173056 GCZYSQJYJCLLHD-HNNXBMFYSA-N 477.510 2.828 0 40 JFAB CCOC(=O)c1oc2ccccc2c1COC(=O)C1C(C(=O)OC)=C(C)NC(C)=C1C(=O)OC 21841538 VHNUBOWGFWDGLG-UHFFFAOYSA-N 471.462 2.766 0 40 JFAB CCc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)S(C)(=O)=O)cc1 22528218 BLSVXYLGFXSHRZ-UHFFFAOYSA-N 488.591 2.850 0 40 JFAB COCCn1c(C)cc(O)c([C@@H](c2ccccc2OC)N2CCN(c3ccccn3)CC2)c1=O 22697628 MOUYYPHDQWKPRC-RUZDIDTESA-N 464.566 2.824 0 40 JFAB 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O=C(CCc1ccccc1)NCCn1ncc2c(N3CCN(Cc4ccccc4)CC3)ncnc21 56965556 FCCQVJCSKIBJCW-UHFFFAOYSA-N 469.593 2.898 0 40 JFAB CCOC(=O)C1=C(CN2CCC[C@H](C(=O)OCC)C2)NC(=O)N[C@@H]1c1ccc(OCC)c(OC)c1 67286701 YFOINETTYTXGJA-HTAPYJJXSA-N 489.569 2.540 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3ccccc3F)CC2)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1 67689581 OQCVVAPALRLBJW-DEOSSOPVSA-N 498.555 2.836 0 40 JFAB CCOc1cc(/C=c2/s/c(=C/C(=O)C(C)(C)C)n(C)c2=O)cc(Br)c1OC 97992408 CFZGAKNSAZQDSX-OMRAMHMRSA-N 454.386 2.841 0 40 JFAB CCCCOc1cccc(C(=O)/N=c2\sc3cc(S(N)(=O)=O)ccc3n2CC(=O)OCC)c1 100877585 VAVRNCUCTHXOOU-GYHWCHFESA-N 491.591 2.833 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc(-n4ccnc4)cc3)C2)cc1 115995445 HPSPRRQSBVNGMY-IBGZPJMESA-N 454.552 2.598 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O 222935884 VTUXZFVCKOHFDO-IBGZPJMESA-N 496.427 2.769 0 40 JFAB Cc1ccccc1-c1noc(CNC(=O)[C@@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)n1 223262408 XWYDMIWFCXFZTP-CYBMUJFWSA-N 450.467 2.794 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O 223406759 WQNXJWMRKHJNSZ-OAQYLSRUSA-N 451.523 2.625 0 40 JFAB COc1ccc(N(CC(=O)NCCOc2ccc(C)c(Cl)c2)S(C)(=O)=O)cc1OC 224130438 KERTVHWXLDZIFV-UHFFFAOYSA-N 456.948 2.627 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 225001478 QXHONUYBURLCCY-LJQANCHMSA-N 475.611 2.568 0 40 JFAB C[C@H](Oc1cc2occ(-c3ccc(OCC(=O)O)cc3)c(=O)c2cc1O[C@@H](C)C(=O)O)C(=O)O 263583601 MNCOFOFVECXTNY-RYUDHWBXSA-N 472.402 2.627 0 40 JFAB COc1ccc(S(=O)(=O)NCCN2CCOCC2)cc1NC(=O)c1ccc(Cl)cc1Cl 408597718 WCHNQEZVVHLIQU-UHFFFAOYSA-N 488.393 2.865 0 40 JFAB O=C(O)CN1C(=O)S/C(=C\c2cc(Br)c(I)o2)C1=O 408953415 PLPTVRDOPBFIPH-KXFIGUGUSA-N 458.027 2.768 0 40 JFAB O=C(O)c1ccc(CN2CCO[C@@](COc3ccc(Cl)cc3)(CC(=O)N3CCOCC3)C2)cc1 585271325 GCAIUMMIUXYKMO-VWLOTQADSA-N 488.968 2.937 0 40 JFAB COc1ccc(NC(=O)C2CCN(Cc3ccccc3F)CC2)cc1S(=O)(=O)N1CCOCC1 9062698 ONPZOKBHSIJSFC-UHFFFAOYSA-N 491.585 2.706 0 40 JFAB 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CCOc1ccccc1CCCNC(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O 13668363 IXIYKRUIUXLMHR-UHFFFAOYSA-N 450.557 2.618 0 40 JFAB Cc1cccc(NC(=O)[C@H](C)OC(=O)[C@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)c1 14157301 NGRFSXOUXIDFNM-IRXDYDNUSA-N 455.536 2.726 0 40 JFAB O=C(CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)NCCCn1ccc2ccccc21 15534841 BJASWZXUZXAKPJ-UHFFFAOYSA-N 496.589 2.930 0 40 JFAB COc1ccc(C(=O)OCc2cc(=O)n3ccccc3n2)cc1S(=O)(=O)N[C@@H]1CCCC[C@H]1C 15754497 CLHMIYDWMCUBSY-VQIMIIECSA-N 485.562 2.917 0 40 JFAB COc1ccc(S(=O)(=O)Nc2ccc(-c3ccc(N4CCOCC4)nn3)cc2)c(OC)c1 15882179 PMPIAJZEZMOHLU-UHFFFAOYSA-N 456.524 2.798 0 40 JFAB CC1=NN(C)C(=O)[C@@H]1[C@]1([C@H]2C(=O)N(c3ccccc3)N=C2C)C(=O)N(c2ccccc2)N=C1C 16607788 SNRURDVXAXBPNU-DNRQZRRGSA-N 456.506 2.899 0 40 JFAB CCOc1ccc(CNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)cc1OCC 20244371 SNFWDXBTHJSIGU-UHFFFAOYSA-N 453.536 2.552 0 40 JFAB CC(C)[C@@H](NC(=O)Cn1c(CS(C)(=O)=O)nc2ccccc21)c1ccc2c(c1)OCCO2 22007573 IUMWYSYIOLULKB-HSZRJFAPSA-N 457.552 2.866 0 40 JFAB C[C@H](NS(=O)(=O)c1ccccc1F)C(=O)N[C@@H]1CCCc2c1cnn2Cc1ccccc1 24560972 YRQMMCZFNSSWFX-OXJNMPFZSA-N 456.543 2.931 0 40 JFAB Cc1nc2ccccc2c(=O)n1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)c1 24969209 MTUPJDFHMJJWFI-ZIAGYGMSSA-N 490.969 2.540 0 40 JFAB CCCCn1c(=O)n(C[C@@H](O)COc2ccc(Cl)cc2)c(=O)c2c1ncn2Cc1ccco1 25052181 RUQUBXFTYUPXBA-QGZVFWFLSA-N 472.929 2.894 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H](C)OC(=O)[C@H]1Cc2cc(Cl)ccc2O1 25105329 CTVHKSPUENTCKZ-BFUOFWGJSA-N 466.943 2.773 0 40 JFAB Cc1cc(C(=O)CSc2nnc(-c3ccco3)n2CCC(N)=O)c(C)n1C[C@@H]1CCCO1 25955668 JCXRRIUDDPWSEB-INIZCTEOSA-N 457.556 2.986 0 40 JFAB NS(=O)(=O)c1ccc(CNC(=O)Cn2nc(C(F)(F)F)c(Br)c2C2CC2)cc1 27937463 HGJMCDFFVHNDBE-UHFFFAOYSA-N 481.294 2.506 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2ccccc2C(=O)NC2CCCC2)cc1 32978663 BROHQNWGVXWTEF-OAHLLOKOSA-N 472.567 2.623 0 40 JFAB O=C1Cc2cc(S(=O)(=O)NC[C@@H](c3ccccc3)S(=O)(=O)c3cccs3)ccc2N1 33326492 PQKKDPZXVZWXJS-SFHVURJKSA-N 462.574 2.736 0 40 JFAB O=C(Cn1nc2c3cc(-c4ccc(Cl)cc4)nn3ccn2c1=O)Nc1ccc2c(c1)OCO2 38487398 OJDVKJQDPBNFSY-UHFFFAOYSA-N 462.853 2.832 0 40 JFAB COc1cc(NC(=O)C(=O)NCc2ccc(Cl)cc2)ccc1N1CCCCS1(=O)=O 40268171 JJZCKTLAEQVLKX-UHFFFAOYSA-N 451.932 2.534 0 40 JFAB CC(C)[C@H](NCC(=O)N(Cc1ccco1)[C@H]1CCS(=O)(=O)C1)c1ccc2c(c1)OCCCO2 49581211 FROSIILCFGPCOT-CYFREDJKSA-N 476.595 2.944 0 40 JFAB COc1ccc(OCc2nc(CN3CCN(CC(=O)Nc4cc(C)on4)CC3)cs2)cc1 58200880 ZYTSXWJWDNNNKB-UHFFFAOYSA-N 457.556 2.783 0 40 JFAB Cc1ccc([C@H]2Cn3nnc(C(=O)N4CCN(C(=O)COc5cccc(C)c5)CC4)c3CO2)cc1 97943626 GWHFRRDVPYYTHY-HSZRJFAPSA-N 475.549 2.530 0 40 JFAB O=C(Nn1c(Cc2ccccc2)nc2ccccc2c1=O)c1c(O)c2cccc3c2n(c1=O)CC3 100621349 AJRLGJKOPZOGNR-UHFFFAOYSA-N 464.481 2.948 0 40 JFAB biogenic CCOC(=O)Cn1/c(=N/C(=O)c2cc(Cl)ccc2Cl)sc2cc(S(N)(=O)=O)ccc21 100877527 WKAKSZVQMGUIPK-PYCFMQQDSA-N 488.374 2.961 0 40 JFAB CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 223474339 LNNYJCKPIJEVFY-HXUWFJFHSA-N 466.003 2.702 0 40 JFAB Cc1cc(C)cc(N(CCCC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)S(C)(=O)=O)c1 223893559 HIZSLSIUTJXACK-UHFFFAOYSA-N 467.613 2.884 0 40 JFAB COc1ccc(CNS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)c(OC)c1OC 224380015 ZEELHQIOYIPZER-UHFFFAOYSA-N 498.970 2.948 0 40 JFAB COc1ccc(OCCNC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(C(C)(C)C)ccc3O2)cc1 224490758 SLOPQGRNNQLTIF-NRFANRHFSA-N 462.568 2.715 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O 224651623 FIDAGLTZXVJJES-SFHVURJKSA-N 473.595 2.599 0 40 JFAB COCCNC(=O)c1ccccc1NC(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O 224944401 NLGPIJOFABAICD-UHFFFAOYSA-N 469.510 2.526 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 224987568 UHNBEAUEFHGVNX-LJQANCHMSA-N 475.611 2.713 0 40 JFAB CCOC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)CC1 225739763 SQHZBXLYCODFHL-UHFFFAOYSA-N 461.565 2.574 0 40 JFAB Cc1cc(Nc2cc(N3CCN(C)CC3)nc(C[C@@H]3CCN(C(=O)OC(C)(C)C)C3)n2)[nH]n1 257339368 ZBJRUVOBYUBROU-KRWDZBQOSA-N 456.595 2.803 0 40 JFAB O=C(COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)NCc1ccc2c(c1)OCO2 409228724 DCVCDZAEZXSYSX-UHFFFAOYSA-N 468.531 2.632 0 40 JFAB COc1cccc(NC(=O)N[C@H]2CO[C@@H](CN3CCN(c4cccc(C(F)(F)F)c4)CC3)[C@@H]2O)c1 514289637 XQWJFRCFSYCMMJ-FDFHNCONSA-N 494.514 2.786 0 40 JFAB biogenic,in-vitro COc1cc2c(cc1OC)CN1C(=O)N(CCCC(=O)NC[C@@H]3CCCN4CCCC[C@H]34)C(=O)[C@@H]1C2 604406023 YMFJAERTIFWVSC-BWAGFHJFSA-N 498.624 2.554 0 40 JFAB biogenic COc1ccc(CN2CC[C@H](O)[C@@](O)(COc3cccc(C)c3)C2)cc1OCCn1ccnc1C 2037946927 CSSZDARDJUTCPE-SVBPBHIXSA-N 481.593 2.964 0 40 JFAB Cc1cc(Cl)cc2c1NC(=O)[C@]21N[C@H]([C@H](C)O)[C@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]21 2328110 PQBZPXSNEYDBOO-ZYUQZSPDSA-N 474.344 2.603 0 40 JFAB CC[C@@H]1SC2=NC(C)=C(C(=O)OCCOC)[C@H](c3ccc(OC(C)=O)c(OC)c3)N2C1=O 3636770 VAZMSKOAROZQGA-HKUYNNGSSA-N 462.524 2.849 0 40 JFAB COc1ccc(N(CC(=O)NC2CCCCC2)C(=O)Cn2nnc(-c3ccc(F)cc3)n2)cc1 6973656 OWNOJBSWCDPHRU-UHFFFAOYSA-N 466.517 2.970 0 40 JFAB COc1ccc(C(C)=O)cc1CS(=O)(=O)CC(=O)N[C@@H](C)c1ccc(-n2ccnc2)cc1 8826055 NEUYOWKBZNVBMQ-INIZCTEOSA-N 455.536 2.876 0 40 JFAB CC(C)[C@H](NC(=O)C1CCN(C(=O)[C@@H](N)Cc2ccccc2)CC1)C(=O)N[C@@H](C)c1ccccc1 8918179 ZCWMPSKEMYAQDR-OPXMRZJTSA-N 478.637 2.813 0 40 JFAB biogenic CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCn2c1nc1ccccc12)C(=O)O 9129814 QPCFTMMEYYOGDZ-PBEJRMEISA-N 463.538 2.793 0 40 JFAB C[C@H](CCc1ccco1)NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9256937 KKLNQAXOSYBCGC-QGZVFWFLSA-N 462.568 2.979 0 40 JFAB CCn1c(SCC(=O)NC(=O)NCc2ccco2)nc2ccc(Br)cc2c1=O 9508114 XGYCEXWSCFFAPA-UHFFFAOYSA-N 465.329 2.890 0 40 JFAB CCOc1cc(/C=C/C(=O)OCC(=O)N[C@H]2CCS(=O)(=O)C2)ccc1OCc1ccccc1 9511251 UEVMMYWYVPDGQB-BQYDLMEBSA-N 473.547 2.524 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1ccc(C(N)=O)cc1)n2CC 9544569 CQYUIDWSEWYEGR-UHFFFAOYSA-N 471.583 2.757 0 40 JFAB O=C(CSc1nnnn1C1CCCCC1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 9548462 ZLLAAYTXZXWADO-UHFFFAOYSA-N 450.590 2.694 0 40 JFAB C[C@H](OC(=O)/C=C/c1cccc(Br)c1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 9587365 OQSRYDOMQGHKLQ-DJTWPOEFSA-N 453.314 2.680 0 40 JFAB C[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)N2CCS[C@H]2c2ccccc2F)C1=O 9605101 KMMNKKZVDYUDKI-NZQKXSOJSA-N 471.510 2.638 0 40 JFAB O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NCc1ccccc1CN1CCCC1 9640871 JQQLLKFCIQJJLF-UHFFFAOYSA-N 471.623 2.552 0 40 JFAB O=C(Cn1c(=O)c2c(ncn2C2CCCC2)n(Cc2ccccc2)c1=O)NCc1ccccc1 9662883 MAHLZIFCFSDZQP-UHFFFAOYSA-N 457.534 2.840 0 40 JFAB O=C1CCCCCN1Cc1nnc(SCCN2C(=O)c3ccccc3C2=O)n1-c1ccccn1 9701673 URPDEDXSUPGYHI-UHFFFAOYSA-N 476.562 2.953 0 40 JFAB NC(=O)C1CCN(C(=O)CSc2nc3ccccc3c3nc(-c4ccc(F)cc4)nn23)CC1 9939909 LRMXDQZWZZIBSD-UHFFFAOYSA-N 464.526 2.900 0 40 JFAB COc1ccc(NC(=O)[C@H](OC(=O)c2ccc(C)cc2)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)O)nn1 9973883 ISJWSYSXSPSAND-NHCUHLMSSA-N 493.472 2.576 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)CCc3ccc(OC)cc3)CC2)cc1OCC 11005633 ZUOXXWBRFQGBLH-UHFFFAOYSA-N 476.595 2.958 0 40 JFAB COCCNC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(OC)c(OC)c1 11689699 MKVUTVSHWXSECB-UHFFFAOYSA-N 476.473 2.681 0 40 JFAB CCS(=O)(=O)N1CCCc2ccc(NS(=O)(=O)c3ccc(NC(C)=O)cc3C)cc21 12180664 RAAKEABCEJOPJH-UHFFFAOYSA-N 451.570 2.857 0 40 JFAB Cc1cc(C(=O)OCC(=O)c2ccc3c(c2)OCCO3)c(C)n1Cc1ccc(S(N)(=O)=O)cc1 12696113 KRFHAWFPKQLKET-UHFFFAOYSA-N 484.530 2.612 0 40 JFAB CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 12868290 JNTQSSGVHLUIBL-YUCJLLAJSA-N 464.643 2.883 0 40 JFAB biogenic CCOc1ccccc1NC(=O)CNc1cc(S(=O)(=O)N2CCOCC2)ccc1OC(C)C 13039835 XKHYSCBCFWXUIQ-UHFFFAOYSA-N 477.583 2.944 0 40 JFAB O=C(CN(C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)C1CCCCC1)NCc1ccco1 13503175 OOFJPOGMQGWXNK-UHFFFAOYSA-N 467.975 2.689 0 40 JFAB Cc1cccc(NC(=O)CNC(=O)c2cccc(S(=O)(=O)NCc3ccc4c(c3)OCO4)c2)c1C 14095128 NUTFEVAZTHCZMM-UHFFFAOYSA-N 495.557 2.879 0 40 JFAB CCCC1(CCC)NC(=O)N(CC(=O)N(CC)Cc2nc3cc(Cl)ccc3c(=O)[nH]2)C1=O 15613986 JOVRIHRAAXHOAO-UHFFFAOYSA-N 461.950 2.816 0 40 JFAB CCOC(=O)C1=C(COC(=O)C[C@@H]2Sc3ccccc3NC2=O)NC(=O)N[C@H]1c1ccccc1 16699306 PDILTEYPIIKVQM-RXVVDRJESA-N 481.530 2.904 0 40 JFAB CCCCOc1ccc(C(=O)OCC(=O)N2c3ccc(S(N)(=O)=O)cc3C[C@H]2C)cc1OC 16759124 KQHWPCWBQBTPSO-OAHLLOKOSA-N 476.551 2.656 0 40 JFAB CCn1cc(C(=O)N2CCN(C(=O)COc3ccccc3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 16839002 ZJCWMFKSPVLKKB-UHFFFAOYSA-N 485.544 2.522 0 40 JFAB Cc1cc(C)c(C)c(S(=O)(=O)N(C)c2ccc(OCC(=O)NCC(=O)NC3CC3)cc2)c1C 17812874 IUVDEXUWKOKVEO-UHFFFAOYSA-N 473.595 2.519 0 40 JFAB CN(C)S(=O)(=O)N(C)c1ccc(C(=O)Nc2ccccc2C(=O)NCc2ccco2)cc1 20245736 PIALGIIGPPFEIA-UHFFFAOYSA-N 456.524 2.705 0 40 JFAB O=C(Nc1ccccc1C(=O)N1CCOCC1)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 20460400 SUSUCVHQTPRVAK-QFIPXVFZSA-N 499.633 2.772 0 40 JFAB COc1ccc(N2C(=O)CS[C@]23C(=O)N(CC(=O)NCc2ccco2)c2ccccc23)cc1 20574183 IWDJLVOLAGHDBI-XMMPIXPASA-N 463.515 2.884 0 40 JFAB CC(C)NS(=O)(=O)c1ccc(CCNC(=O)C(=O)Nc2cccc(C(F)(F)F)c2)cc1 22229067 LUQPAAWGXFSPMW-UHFFFAOYSA-N 457.474 2.690 0 40 JFAB C[C@]12CCC(=O)N1[C@H](C(=O)Nc1ccc(Cl)c(S(=O)(=O)N3CCCCC3)c1)CS2 23683975 OXJFABMGSNAUKR-KXBFYZLASA-N 458.005 2.907 0 40 JFAB O=c1c(Cl)c(N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)cnn1-c1nc2ccccc2[nH]1 23936818 MEVZMCHZQRTOMA-XNTDXEJSSA-N 496.980 2.885 0 40 JFAB O=c1[nH]c(CN2CCN(S(=O)(=O)c3ccccc3F)CC2)nc2scc(-c3ccco3)c12 23967848 NSFNWSXEZZHSPP-UHFFFAOYSA-N 474.539 2.890 0 40 JFAB NS(=O)(=O)c1ccc(CNC(=O)c2ccn(COc3c(Cl)cccc3Cl)n2)cc1 27972745 XTWLAJIJPLBENE-UHFFFAOYSA-N 455.323 2.804 0 40 JFAB CCOc1ccc(N2C[C@@H](C(=O)NCCN3C(=O)S/C(=C/c4cccnc4)C3=O)CC2=O)cc1 33647340 SDAZHQMQBXWBQQ-RONKMWSCSA-N 480.546 2.686 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)N2CCN([C@@H]3CCCCN(C(=O)c4ccc(F)cc4)C3=O)CC2)c1 34854064 DJWKPNIKRAZMEN-JOCHJYFZSA-N 487.597 2.970 0 40 JFAB CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1 35363483 FAKXREPARBMKKB-LJQANCHMSA-N 469.567 2.809 0 40 JFAB COc1ccc(-c2cc3c4nn(CC(=O)Nc5cc(C)ccc5OC)c(=O)n4ccn3n2)cc1 38487552 MAKKAQNAKPEESJ-UHFFFAOYSA-N 458.478 2.775 0 40 JFAB CCOc1ccc(-n2c(SCC(=O)NCc3ccccc3OC)nc3[nH]ncc3c2=O)cc1 51316527 INZYOAVJYZDCAE-UHFFFAOYSA-N 465.535 2.925 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cccc(N2NC(=O)[C@@H]3CC=CC[C@H]3C2=O)c1 62588312 GOEPYCRZRPKYRW-IAGOWNOFSA-N 479.489 2.703 0 40 JFAB COc1ccccc1N1CCN(C(=O)Cn2c(=O)n(-c3ccccc3F)c(=O)c3sccc32)CC1 67217915 ZMLQOGADQKMYSA-UHFFFAOYSA-N 494.548 2.710 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3ccccc3C)CC2)NC(=O)N[C@H]1c1ccccc1OC 67287627 ZVFHNDSDTAZSCW-DEOSSOPVSA-N 464.566 2.997 0 40 JFAB CCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2c(C)cc(C)cc21 100910525 BSKZDKFVAVSZQS-FCQUAONHSA-N 475.592 2.874 0 40 JFAB O=c1c2ccccc2nnn1C[C@H]1CC[C@H](C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)CC1 102674452 ULXXPRBPEMHEDN-TYKWCNGQSA-N 489.576 2.671 0 40 JFAB COc1ccc(OC)c(N(CC(=O)NC(C)(C)C)S(=O)(=O)c2ccc(OC)c(OC)c2)c1 113935618 KOJKNEGZSYOBIA-UHFFFAOYSA-N 466.556 2.831 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O 222628375 BGWJZHDWJCKHLA-KRWDZBQOSA-N 479.574 2.544 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 223433746 DGRLJPHZZLXGLH-FQEVSTJZSA-N 496.029 2.976 0 40 JFAB Cc1ccc2c(c1)O[C@@H](C(=O)NCc1ccc(CN3CCCCC3)cc1)CN2S(C)(=O)=O 224524482 MIYHIQNRAGRROB-HSZRJFAPSA-N 457.596 2.824 0 40 JFAB COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c(OC)c1OC 225479773 GWRQFXJJLKZMBK-UHFFFAOYSA-N 462.568 2.738 0 40 JFAB COc1cccc(C(=O)COC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)c1 226347318 XIFSVJBSGJOGLU-UBZUXSMWSA-N 459.498 2.840 0 40 JFAB CNC(=O)c1cccc([C@@H]2CN(C(=O)C3(c4ccccc4F)CCOCC3)CCN2C(C)=O)c1 257336062 YMZWIOLATAECOE-QHCPKHFHSA-N 467.541 2.666 0 40 JFAB CCOc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@H](CC)C(=O)NC)S(C)(=O)=O)cc1 260862986 UBHDUOMFDBBQFO-JOCHJYFZSA-N 475.611 2.713 0 40 JFAB CCOC(=O)COc1c(Cl)cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc1OC 409064089 BOYSZSFEZDJFEI-CEITULEQSA-N 457.888 2.888 0 40 JFAB O=C(NC[C@H](c1ccc(C(F)(F)F)cc1)N1CCOCC1)N[C@@H]1CCCN(c2ncccn2)C1 522938314 DMKOGXQRRCMOHR-WOJBJXKFSA-N 478.519 2.837 0 40 JFAB COCCN1C[C@H](O)C(C)(C)COCCC[C@H]2CN(Cc3c(C)noc3C)CC[C@H]2CC1=O 1534609682 DAUOBMMGOMANFB-FUDKSRODSA-N 465.635 2.792 0 40 JFAB Cc1nc(CN2CC[C@]3(CN(C(=O)CC4(O)CCC4)C[C@@H]3c3cn(C(C)C)cn3)C2=O)cs1 1565548127 SLWHXKKMYYSHQF-NTKDMRAZSA-N 471.627 2.879 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1 631306 QNKOXOOEYCWHPU-LJJBLSSYSA-N 492.553 2.732 0 40 JFAB C[C@@H](Oc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)C(=O)N1CCc2ccccc21 2633896 RBRHQYBINJOKEG-OAHLLOKOSA-N 450.944 2.718 0 40 JFAB COc1ccc(Cl)cc1-c1n[nH]c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n1 3407013 GCJOVAVQCVGBEZ-UHFFFAOYSA-N 453.933 2.512 0 40 JFAB COc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccccc3)cc2)nc(OC)n1 8722827 ABDKYTHERLIVGY-CQSZACIVSA-N 458.496 2.701 0 40 JFAB O=C(c1ccc(O)cc1)C1CCN(C(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)CC1 8726865 CUSKAEGSFYUGMT-SANMLTNESA-N 461.518 2.597 0 40 JFAB COc1ccccc1C(=O)N(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C 8834608 QJZIYALIXZPQII-UHFFFAOYSA-N 465.531 2.917 0 40 JFAB O=C1CN(C(=O)CSc2nc(C(F)(F)F)nc3ccccc23)C2(CCCCC2)C(=O)N1 8937669 QZCZYECYJGNMRU-UHFFFAOYSA-N 452.458 2.929 0 40 JFAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nnc(-c3cccnc3)n2C2CC2)C1=O 9365037 PHEXOJIBXNAMNB-QHCPKHFHSA-N 477.550 2.656 0 40 JFAB CCn1c(CCC(=O)Nc2sc3c(c2C(N)=O)CCC3)nc2cc(S(=O)(=O)N(C)C)ccc21 9413373 YUMKGAQSRHGTFM-UHFFFAOYSA-N 489.623 2.527 0 40 JFAB Cc1nn(-c2ccccc2)nc1C(=O)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 9478088 WCOHZJDDABGBRT-UHFFFAOYSA-N 475.940 2.737 0 40 JFAB COc1ccccc1N(Cc1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CCNC(=O)C2)c1 9502750 KDCCVZHVTWRDAX-UHFFFAOYSA-N 479.558 2.663 0 40 JFAB COc1ccccc1N1C[C@@H](C(=O)Nc2nnc(SCC(=O)N3CCCCC3)s2)CC1=O 9517920 STTLZTNGQANXEK-AWEZNQCLSA-N 475.596 2.643 0 40 JFAB CC(C)(C)n1nc2c(c1NC(=O)[C@H]1CC(=O)N(c3ccc(Cl)cc3)C1)CS(=O)(=O)C2 9517995 RSQWZONJWPUXKB-LBPRGKRZSA-N 450.948 2.712 0 40 JFAB Cc1c(NC(=O)[C@H](C)Sc2nnnn2Cc2cccs2)c(=O)n(-c2ccccc2)n1C 9534551 YMCHTLHDROGHLH-AWEZNQCLSA-N 455.569 2.700 0 40 JFAB CCOC(=O)c1cnc(SCC(=O)OCCOc2ccc(Br)cc2)nc1N 9595645 DDNFIEOLXJZRIA-UHFFFAOYSA-N 456.318 2.712 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 9740706 SVJNEDXQSJKDBP-MRXNPFEDSA-N 483.637 2.572 0 40 JFAB CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OS(=O)(=O)c1cc(C)c(OC)cc1C 9761724 NZWDCAMAFYYRJD-UHFFFAOYSA-N 476.482 2.941 0 40 JFAB CCOC(=O)c1ccc(C)c(NC(=O)[C@@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c1 10445870 DPPVZECGAREQAR-OAHLLOKOSA-N 462.524 2.736 0 40 JFAB Cc1ccc(NC(=O)COC(=O)Cc2c(F)cccc2Cl)cc1S(=O)(=O)N1CCOCC1 11028550 VLQGOMCEKZAPHZ-UHFFFAOYSA-N 484.933 2.533 0 40 JFAB COC(=O)CN(C)C(=O)c1ccc(OC)c(S(=O)(=O)Nc2ccc(Br)cc2)c1 12544833 MQFIONWSXBFHIC-UHFFFAOYSA-N 471.329 2.504 0 40 JFAB O=C(NC1CCCC1)C(=O)N(Cc1ccco1)[C@H](C(=O)NC[C@H]1CCCO1)c1ccc(F)cc1 12640853 MMBKEGRJHZHNBI-IRLDBZIGSA-N 471.529 2.843 0 40 JFAB COC(=O)c1cc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)oc1C 12889740 LOZUDDZYMMLLIS-BQYQJAHWSA-N 452.916 2.574 0 40 JFAB CC(=O)Nc1ccc(CNC(=O)c2ccc(NC(=O)C[C@H]3SC(N4CCCC4)=NC3=O)cc2)cc1 12999057 NXENXCFJYFXDFF-OAQYLSRUSA-N 493.589 2.997 0 40 JFAB O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1c1cccc(Br)c1 13811641 PTZRFZNTGHBZIJ-RQXXJAGISA-N 452.308 2.880 0 40 JFAB CC(C)(C)c1ccc(C(=O)NCCC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1 14246375 RSWFYAKINHAXFJ-UHFFFAOYSA-N 475.586 2.776 0 40 JFAB CCOC(=O)c1[nH]c(C)c(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1C 15925632 KYLYPEJLRSCONG-UHFFFAOYSA-N 453.948 2.608 0 40 JFAB Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)Nc1cccc(S(N)(=O)=O)c1 16200132 NWNHAOPGUWYMPF-UHFFFAOYSA-N 466.441 2.977 0 40 JFAB Cc1noc(C)c1CSc1ncccc1C(=O)OCCOc1ccc(S(N)(=O)=O)cc1 16694724 JDXQFRLBDUCINU-UHFFFAOYSA-N 463.537 2.862 0 40 JFAB COc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc(F)cc3)nc2O)cc1OC 16960048 HGXFTVVJWUSVHS-UHFFFAOYSA-N 479.511 2.902 0 40 JFAB CCN1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2C)CC1 19929041 HMMUCXVKEKLECV-UHFFFAOYSA-N 457.596 2.679 0 40 JFAB O=c1[nH]c2cc3c(cc2cc1CN(CCCN1CCOCC1)C(=S)NC1CCCCC1)OCO3 19940506 CSWXVWLUXYJQJN-UHFFFAOYSA-N 486.638 2.988 0 40 JFAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCOCC2)c2cc(C)cc(C)c2)cc1 19943736 UNCGFQAJQINNOL-UHFFFAOYSA-N 459.612 2.646 0 40 JFAB Cc1oc2cc(OCC(=O)N3CCN(CCO)CC3)ccc2c(=O)c1-c1ccc(Cl)cc1 20649323 YTOHVWDDUUHEBF-UHFFFAOYSA-N 456.926 2.937 0 40 JFAB CC(=O)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCc5ccccc5C4)[nH]c(=O)c32)cc1 20677262 WNNPMULNRSPNPN-IBGZPJMESA-N 457.490 2.600 0 40 JFAB Cc1ccc([C@@](O)(CCNC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)C(F)(F)F)o1 26289128 CWKOFTHXEFJXMQ-IBGZPJMESA-N 493.479 2.583 0 40 JFAB O=C1N[C@@](Cc2ccccc2)(c2ccccc2)C(=O)N1C[C@@H](O)COCc1ccc2c(c1)OCO2 32750992 PAZRBZBFAXYMCM-AMGIVPHBSA-N 474.513 2.983 0 40 JFAB C[C@H](CCN1CCN(c2ccccc2)CC1)NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1 32916681 RXITYGCQYYOARF-OAQYLSRUSA-N 470.639 2.802 0 40 JFAB CN(CC(=O)N1CCN(CC(=O)NC(C)(C)C)CC1)c1ncnc2cc(-c3ccc(F)cc3)sc12 36442667 QCEYVSSLCKREDH-UHFFFAOYSA-N 498.628 2.993 0 40 JFAB Cc1ccc(C)c(-n2c(=O)c3sccc3n(CC(=O)NCc3ccc4c(c3)OCO4)c2=O)c1 57492705 BQTSYTBXYZLAMJ-UHFFFAOYSA-N 463.515 2.876 0 40 JFAB COc1cc2cc([C@H](c3nnnn3C3CCCCC3)N3CCC(O)CC3)c(=O)[nH]c2cc1OC 57594957 DWMQIXPWPMCOCI-JOCHJYFZSA-N 468.558 2.583 0 40 JFAB CN(C)c1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1nnc(-c2ccc(F)cc2)o1 62563962 UPOLUNAWKADSHD-UHFFFAOYSA-N 479.559 2.923 0 40 JFAB CC(C)[C@@H](NS(=O)(=O)c1c(Cl)cccc1Cl)C(=O)O[C@@H](C)C(=O)N1C[C@H](C)O[C@H](C)C1 105697430 FRWLGKIXKPDFOZ-QDEZUTFSSA-N 495.425 2.864 0 40 JFAB O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2Cl)C1)Nc1ccc(F)cc1 139087508 SXIFCVYMJCRKPH-NSHDSACASA-N 468.268 2.808 0 40 JFAB COC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cc(C)n(CCCN2CCOCC2)c1C 223684676 HIZKQVLLSVWWGK-BJKOFHAPSA-N 485.654 2.758 0 40 JFAB CC[C@@H](C(=O)NC[C@@H]1COc2ccccc2O1)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 225275919 PGKGBEWVJSZWTM-WBVHZDCISA-N 468.959 2.849 0 40 JFAB CCOc1ccc(-c2noc(CN(C)S(=O)(=O)c3ccc4c(c3)sc(=O)n4C)n2)cc1 225684952 MJLWZBJZOTYDHK-UHFFFAOYSA-N 460.537 2.869 0 40 JFAB O=C(O)CCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@H]2[C@@H]1Sc1[nH]c(=O)sc1C21CCCCC1 245229086 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O=C(COC(=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1)NCc1ccco1 9812404 YRSQLKSJBUCUGE-UHFFFAOYSA-N 475.350 2.847 0 40 JFAB CC(C)n1ncc2c(C(=O)N(C)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)cc(C3CC3)nc21 9813915 CKYBKTOUAOLEQQ-UHFFFAOYSA-N 473.537 2.647 0 40 JFAB COc1cc(OC)cc(C(=O)N[C@H](C(=O)N2CCC(C(=O)N3CCCCC3)CC2)C(C)C)c1 10030902 VTQKQKIRDVZABY-QFIPXVFZSA-N 459.587 2.709 0 40 JFAB COCCn1cc(C(=O)N2CCN(C(=O)C3CCCCC3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 11666210 POUVBFMHJFCVKT-UHFFFAOYSA-N 491.592 2.650 0 40 JFAB Cc1ccc([C@@H](CNC(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)N2CCOCC2)o1 12622793 DZVPMKFHWWRGOY-JOCHJYFZSA-N 475.611 2.812 0 40 JFAB O=C(CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)c1c[nH]c(C(=O)N2CCCC2)c1 12676602 TXXWWYVSQUOZCA-UHFFFAOYSA-N 480.590 2.593 0 40 JFAB COc1cccc(C[C@H](NC(C)=O)C(=O)NC2CCN(C(=O)Nc3cccc(OC)c3)CC2)c1 13085141 RGBYNTQZPGUIOD-QHCPKHFHSA-N 468.554 2.564 0 40 JFAB CC(C)CN(C(=O)COC(=O)c1cccnc1Nc1ccccc1F)[C@@H]1CCS(=O)(=O)C1 13131272 RSXKMVRWUGEFCV-MRXNPFEDSA-N 463.531 2.793 0 40 JFAB CCS(=O)(=O)N(CC(=O)NCCSc1ccc(C)cc1)c1ccc2c(c1)OCCO2 14397332 RAXKQRSCLBBHOC-UHFFFAOYSA-N 450.582 2.831 0 40 JFAB O=C(NCc1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 17124877 PCIJGYQNFCAUMZ-UHFFFAOYSA-N 485.484 2.693 0 40 JFAB COc1ccc(OC)c([C@H]2C(C(N)=O)=C(C)Nc3nc(-c4ccc(OC)c(OC)c4)nn32)c1 17243485 RDINDNIDRIQUCO-FQEVSTJZSA-N 451.483 2.754 0 40 JFAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)CC2)cc1 20049271 GOBJDBSPKWEPHW-UHFFFAOYSA-N 499.633 2.610 0 40 JFAB Cc1nc(SCC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)n(C[C@@H]2CCCO2)c1C 21569071 GKHGBXJARCOWBX-ZDUSSCGKSA-N 456.490 2.943 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1F)c1cccc(Cl)c1 23511000 WODZJSIZEZJAAS-UHFFFAOYSA-N 455.939 2.732 0 40 JFAB CCCNC(=O)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 23654425 RQYBGMHMNPDKIG-UHFFFAOYSA-N 465.959 2.753 0 40 JFAB COC(=O)c1cc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)cc(C(=O)OC)c1 24610167 YIJRINQJBKQDJM-UHFFFAOYSA-N 492.525 2.579 0 40 JFAB COc1cccc2cc(C(=O)N3CCCN(S(=O)(=O)c4ccc(C)cc4)CC3)c(=O)oc12 25916149 OZDGEANMKGLOBK-UHFFFAOYSA-N 456.520 2.647 0 40 JFAB COC(=O)c1ccc(Cl)c(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)c1 30939113 RIZHAFPUZQSSKF-INIZCTEOSA-N 459.307 2.946 0 40 JFAB COc1ccc(NC(=O)CCC(=O)N2CCOCC2)cc1S(=O)(=O)Nc1ccc(Cl)cc1 33028743 GFVSLNKOBJDVSO-UHFFFAOYSA-N 481.958 2.727 0 40 JFAB C[C@H]1CN(S(=O)(=O)N2CCCN(c3ncc(C(F)(F)F)cc3Cl)CC2)C[C@H](C)O1 34872111 QXFRLVWIGFBHPU-STQMWFEESA-N 456.918 2.620 0 40 JFAB CCOC(=O)c1nn(-c2ccccc2)cc1OCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 36395546 BUVFMSYNCLOZMA-UHFFFAOYSA-N 498.561 2.851 0 40 JFAB COc1ccc(CN(C(=O)[C@H]2CC(=O)N(c3ccccc3Cl)C2)[C@@H]2CCS(=O)(=O)C2)cc1 39975790 JOTVZCFCHRXXOM-ZWKOTPCHSA-N 476.982 2.917 0 40 JFAB CCOC(=O)Cn1nnnc1CN(Cc1ccc(C)cc1)Cc1cc2cccc(C)c2[nH]c1=O 57642934 XHTWIFZQZIWMJM-UHFFFAOYSA-N 460.538 2.897 0 40 JFAB CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@]4(O)C(C)=O)[C@@H]3C[C@@H](OC(C)=O)[C@@]2(O)C1 118935759 CCRRWNAJAQSPHF-SABJEDEBSA-N 450.572 2.937 0 40 JFAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCSc3nc(C)n[nH]3)c(C)c2)cc1 222762859 ACKAUEDSDULESP-UHFFFAOYSA-N 475.596 2.818 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 222938154 AREAKJFRHZRTRM-IBGZPJMESA-N 466.003 2.968 0 40 JFAB CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 223074708 VAFKKZWXZGTCLW-NRFANRHFSA-N 488.654 2.941 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 223718647 UYRKHUQOALQKQL-MRXNPFEDSA-N 491.997 2.818 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 223858991 BCOCNGBDXBDYEJ-QGZVFWFLSA-N 479.574 2.544 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 223866131 NVOHVQHZNYCWPF-QGZVFWFLSA-N 479.574 2.544 0 40 JFAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 224225585 VCXRPNDXTDWMET-MRXNPFEDSA-N 491.997 2.674 0 40 JFAB Cc1ccccc1N(CCCC(=O)NCc1ccccc1CN1CCOCC1)S(C)(=O)=O 225026431 JGMZWGUAANOJKZ-UHFFFAOYSA-N 459.612 2.690 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)C2)cc1 225519895 BUGFWBYSMVIMDA-LJQANCHMSA-N 491.635 2.819 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N(C)Cc3cc(OC)c(OC)c(OC)c3)C2)cc1 226083680 OPPZHSONJGKMKY-GOSISDBHSA-N 492.594 2.780 0 40 JFAB COC(=O)[C@@H]1NC(c2ccccc2)(c2ccccc2)[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]12 229884519 QLGNKQPVFSIVOY-RJGXRXQPSA-N 456.498 2.889 0 40 JFAB C[C@]1(C2CCN(CC(=O)N3CC(=O)Nc4ccccc43)CC2)CN(Cc2ccccc2)C(=O)CO1 257247102 IXMGTWQKLDTOOC-HHHXNRCGSA-N 476.577 2.501 0 40 JFAB CN1CCC(C(=O)N2CCC[C@](COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)C2)CC1 257263218 LOXMRSPOGHLIOZ-VWLOTQADSA-N 478.033 2.918 0 40 JFAB COc1cccc(N(CCCC(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)S(C)(=O)=O)c1 260798167 PWCZTXJPDCBQSA-HXUWFJFHSA-N 489.594 2.789 0 40 JFAB CCOC(=O)N1CCN(C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)CC1 408597081 WGLYUNRBUREIKX-HXUWFJFHSA-N 479.986 2.530 0 40 JFAB COc1ccc(CCNS(=O)(=O)c2ccc(O[C@H](C)C(=O)NC(C)C)cc2)cc1OC 408605793 NMKFHLLBVYKRRU-MRXNPFEDSA-N 450.557 2.517 0 40 JFAB COCC(=O)N1CCCN(C)CCN(C(=O)CCn2ccnc2C(C)C)Cc2ccccc21 643555052 RSTZNKPFLGAJKD-UHFFFAOYSA-N 455.603 2.740 0 40 JFAB COc1ccccc1N1CCN(C[C@H]2CN3CC[C@H]2C[C@@H]3CNS(=O)(=O)c2ccccc2)CC1 8635628 USLQYUQQNSPJRE-RJGXRXQPSA-N 484.666 2.506 0 40 JFAB biogenic,in-vitro COc1ccc(Cl)cc1NC(=O)[C@H](C)N1CCCN(S(=O)(=O)c2c(C)noc2C)CC1 8705868 YVQSNYNQZNDNMF-AWEZNQCLSA-N 470.979 2.677 0 40 JFAB Cc1cc2oc(=O)c(CC(=O)NCC(=O)NCC(=O)O)c(C)c2c2occ(-c3ccccc3)c12 8876983 WQHOGINXVRIXNP-UHFFFAOYSA-N 462.458 2.683 0 40 JFAB biogenic CCOC(=O)N1CCN(c2nc(C)c3c(n2)C[C@H](c2ccc(OC)cc2OC)CC3=O)CC1 9287687 BPWBZOJYCNLKGQ-INIZCTEOSA-N 454.527 2.993 0 40 JFAB CCOC(=O)c1ccccc1NC(=O)Cn1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O 9412720 QOTUFQFZLARGOL-UHFFFAOYSA-N 466.885 2.505 0 40 JFAB CCOC(=O)C1=C(CSc2nnc(-c3cccnc3)n2Cc2ccccc2)NC(=O)N[C@@H]1C 9466969 MOGWFOFCZLBSEH-OAHLLOKOSA-N 464.551 2.999 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)NCC3(c4ccccc4)CC3)CC2=O)cc1 9513930 AJGPBOPGYKSVEY-LJQANCHMSA-N 469.607 2.918 0 40 JFAB CSc1nc2ccc(NC(=O)[C@@H]3C[C@H](O)CN3S(=O)(=O)c3ccc(F)cc3)cc2s1 9539766 LIHSREWVLLDEOS-BBRMVZONSA-N 467.569 2.920 0 40 JFAB COc1ccc(NC(=O)CNC(=O)Cc2ccccc2)cc1NS(=O)(=O)c1ccc(F)cc1 9546113 ZVMIIWLGRBKHTR-UHFFFAOYSA-N 471.510 2.933 0 40 JFAB COc1cc(C(C)=O)ccc1OCC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 9584108 NVFGAPHCNWROIX-UHFFFAOYSA-N 482.942 2.590 0 40 JFAB O=C(OCC(=O)N1CCCC1=O)c1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1 9715474 GDIUWZIXPXCSIZ-UHFFFAOYSA-N 481.324 2.556 0 40 JFAB O=C(CSc1nnc(N2CCOCC2)n1Cc1ccccc1)Nc1ccc2c(c1)OCCO2 9725838 ZLYVNRSQJLYJMN-UHFFFAOYSA-N 467.551 2.665 0 40 JFAB CN(CC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O)Cc1ccc(-c2ccccc2)cc1 9728487 LCBUWPVNHQLODU-UHFFFAOYSA-N 483.572 2.929 0 40 JFAB O=C(Cn1c(=O)c(F)cn([C@H]2CCCO2)c1=O)N(CCc1ccccc1)Cc1ccccc1 9762615 PFNFNVGYDSBUJO-HSZRJFAPSA-N 451.498 2.730 0 40 JFAB COc1ccc(-n2c(C)cn3c4c(=O)n(CCc5ccccc5)c(=O)n(C)c4nc23)c(OC)c1 9829400 FLTAYMOMENUZGV-UHFFFAOYSA-N 459.506 2.707 0 40 JFAB O=C(Nc1ccccc1)c1ccccc1OCC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 9875917 UZYLKQNYQIZLRC-UHFFFAOYSA-N 497.548 2.990 0 40 JFAB CCN(C(=O)[C@H](C)Sc1nc2sc(C)c(C)c2c(=O)n1CC)[C@@H]1CCS(=O)(=O)C1 11133458 MEMKJDQGGFQBHR-UONOGXRCSA-N 457.643 2.611 0 40 JFAB C[C@@H]1Oc2ccc(-c3csc(NC(=O)CN4C(=O)c5ccccc5C4=O)n3)cc2N(C)C1=O 11972328 FEFFAXIKVWSJLN-LBPRGKRZSA-N 462.487 2.789 0 40 JFAB CC(C)[C@@H](NS(=O)(=O)c1cccs1)C(=O)NCCN1C(=O)S/C(=C\c2ccccc2)C1=O 12760588 GVIXEJAHTAAYER-BBLCHGJFSA-N 493.632 2.904 0 40 JFAB CN(CC(=O)Nc1ccccc1Br)CC(=O)N1CCN(Cc2ccccc2F)CC1 12805338 CWBXRRNDNYFYEI-UHFFFAOYSA-N 477.378 2.803 0 40 JFAB CCOC(=O)C1=C(COC(=O)c2cc3c(C)nn(-c4ccc(F)cc4)c3s2)NC(=O)NC1 12927405 QGOXYCIJPHBKKW-UHFFFAOYSA-N 458.471 2.821 0 40 JFAB CCOC(=O)C1=C(COC(=O)c2cc(-c3ccccc3)nc3c2cnn3C(C)C)NC(=O)NC1 12979110 FUKLKAAPVCWEMG-UHFFFAOYSA-N 463.494 2.966 0 40 JFAB CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nnc([C@@H]3COc4ccccc4O3)n2N)c1C 13145634 CWUORLBKDRTMRF-INIZCTEOSA-N 457.512 2.601 0 40 JFAB COc1ccc(N(CC(=O)NCCCN2CCCC2)S(=O)(=O)c2ccccc2)c(OC)c1 13671979 HBIJDKJYPKJILH-UHFFFAOYSA-N 461.584 2.501 0 40 JFAB COc1ccc(C(=O)OCc2cc(=O)n3ccccc3n2)cc1S(=O)(=O)N[C@H]1CCCC[C@H]1C 15754498 CLHMIYDWMCUBSY-APWZRJJASA-N 485.562 2.917 0 40 JFAB O=C(O)CC[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@H]12 16012206 XZXGJNZWBPDBAJ-PBWVOLNLSA-N 474.300 2.783 0 40 JFAB CN(C)CCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@H]1c1ccc(OCC(N)=O)cc1 16806260 BVYCUKYZJCDRQF-OAQYLSRUSA-N 469.925 2.807 0 40 JFAB COCCn1nnnc1[C@@H](c1cc2c(C)ccc(C)c2[nH]c1=O)N1CCN(c2ccccc2)CC1 20083336 FEUQWWFDUQHZND-XMMPIXPASA-N 473.581 2.689 0 40 JFAB O=C(c1cc(S(=O)(=O)N2CCCC2)ccc1Cl)N1CCN(CCOc2ccccc2)CC1 23865326 PAROHOZHKFPGTQ-UHFFFAOYSA-N 478.014 2.961 0 40 JFAB CN1C(=O)Cc2cc(-c3csc(Cn4c(CN5CCOCC5)nc5ccccc5c4=O)n3)ccc21 23983004 LCLHHDWHKNCIGD-UHFFFAOYSA-N 487.585 2.919 0 40 JFAB CCOc1ccc(N2C[C@H](C(=O)NC3CCN(CC(=O)Nc4ccccc4)CC3)CC2=O)cc1 25521241 DUSNZWZAHBARMG-LJQANCHMSA-N 464.566 2.658 0 40 JFAB COc1ccc([C@@H](NC(=O)CCNS(=O)(=O)c2ccc3c(c2)CCCC3)c2nccn2C)cc1 29133316 KXLHUORRBJHRKI-XMMPIXPASA-N 482.606 2.882 0 40 JFAB O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)NCc1ccccc1Cl 35500460 JQTSNXZSRSWVCF-UHFFFAOYSA-N 486.819 2.725 0 40 JFAB COc1ccc(CN2CCCN(C(=O)CN3C(=O)N[C@](C)(c4ccc(C)cc4)C3=O)CC2)cc1 36755382 MSZICNNAKUBVOA-AREMUKBSSA-N 464.566 2.505 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)/N=c3/sc4cccc(F)c4n3C)cc2)C[C@H](C)O1 100823743 KTKPUXNILHYXPI-HBRJRDIYSA-N 463.556 2.918 0 40 JFAB Cc1c(Cl)ccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@H]2CCCN21 101344779 NFPIGKHDJZHKST-PAXILDSZSA-N 465.893 2.808 0 40 JFAB CC(=O)N1c2ccc(S(=O)(=O)NC[C@@H](c3cccc(C)c3)N3CCOCC3)cc2C[C@H]1C 106266977 YIAMHZMGCFQUIR-KOSHJBKYSA-N 457.596 2.644 0 40 JFAB Cc1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OCC(=O)Nc1ccc(CC(N)=O)cc1 222780390 PIUDLZVJDNOGSK-UHFFFAOYSA-N 479.558 2.792 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 223123611 SLXQVNVMLAXVFH-LJQANCHMSA-N 469.966 2.799 0 40 JFAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCCO)c(C)n1CCCN1CCOCC1 223612412 GPJQSKLHOMSIFE-GOTSBHOMSA-N 457.644 2.577 0 40 JFAB COc1cccc(CN(C(=O)CN(c2ccc(F)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)c1 224433897 KFBNHESNRMRTCL-SFHVURJKSA-N 493.601 2.790 0 40 JFAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 225551612 VCAXJJUFMFWFRP-INIZCTEOSA-N 491.997 2.817 0 40 JFAB CNC(=O)[C@@H]1CN(CCc2ccccc2)CCN1C(=O)c1cccnc1Oc1ccc(C)nc1 257234999 GVYRROZRMPBOLX-QHCPKHFHSA-N 459.550 2.692 0 40 JFAB O=C(NCCCn1ccnc1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1 408592438 KLFRFJLSILSXSF-HXUWFJFHSA-N 491.411 2.742 0 40 JFAB COc1ccc(NC(=O)CN(Cc2ccc(Br)cc2)S(C)(=O)=O)cc1OC 408617280 AJUKRBACFLOXTF-UHFFFAOYSA-N 457.346 2.867 0 40 JFAB COc1ccc(C)cc1S(=O)(=O)N(CCc1ccccc1)CC(=O)NCCCn1ccnc1 408636511 RITDMNNAQVBRHI-UHFFFAOYSA-N 470.595 2.640 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(=O)OC)cc3)c(=O)n2[C@H]1c1ccccc1OC 2987286 SIEOPICTEBBJFD-PZHBDVNGSA-N 492.553 2.594 0 40 JFAB CN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)c2C(N)=O)C1 3006963 VWUKTBCSKOZBPH-UHFFFAOYSA-N 476.624 2.652 0 40 JFAB Cn1cccc1C(=O)N[C@H]1C[C@H]2C(=O)Nc3ccc(-c4ccc(F)cc4F)cc3C(=O)N2C1 8297035 IKQRZWYCXANIHB-BTYIYWSLSA-N 450.445 2.936 0 40 JFAB biogenic,in-vitro CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN2C(=O)N[C@@](C)(c3ccccc3Cl)C2=O)c1 8647079 SFWJZQGKYGMNHY-FQEVSTJZSA-N 499.376 2.649 0 40 JFAB CN1C(=O)NC(=O)[C@@]2(Cc3cc(C(F)(F)F)ccc3N3CCN(c4ccccc4)C[C@@H]32)C1=O 8695462 RMRVIABLFVZZDC-GCJKJVERSA-N 458.440 2.651 0 40 JFAB CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC=C2C3=C/C(=N\O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@@]21C 8789542 NISNRXHXSLWTHW-JIOIZFQDSA-N 477.642 2.920 0 40 JFAB biogenic O=C(NCCc1cc(Cl)c2c(c1)OCCO2)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 8983646 OFUYIPHLAYCAHK-SFHVURJKSA-N 468.934 2.762 0 40 JFAB CCc1ccccc1NC(=O)CN(C)C(=O)CN1C(=O)N[C@](CC)(c2ccc(F)cc2)C1=O 8987059 GJXZEWYFFIFAJV-XMMPIXPASA-N 454.502 2.642 0 40 JFAB Cc1ccc(N2C[C@@H](c3nnc(NC(=O)CN4C(=O)c5ccccc5C4=O)s3)CC2=O)cc1C 9198429 VYHBXPSPJNJFKP-HNNXBMFYSA-N 475.530 2.910 0 40 JFAB O=C(CN1C[C@H](C(=O)N2CCCCC2)Oc2ccccc21)Nc1ccc(N2CCOCC2)cc1 9206934 YERXFWUEQURVNY-XMMPIXPASA-N 464.566 2.742 0 40 JFAB CN(Cc1ccc2c(c1)OCCO2)C(=O)CSc1nnc(N2CCOCC2)n1Cc1ccccc1 9365837 YYZJKMOZCKZSAC-UHFFFAOYSA-N 495.605 2.685 0 40 JFAB O=C(CSc1nnc(NC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)s1)NCc1ccco1 9517881 LRLHROSNEHUDIO-ZDUSSCGKSA-N 457.537 2.531 0 40 JFAB COc1cc(OC)cc(C(=O)NN2C[C@H](C(=O)OCC(=O)c3ccc(Cl)cc3Cl)CC2=O)c1 9591493 BKEOOPPSOYKLKM-CYBMUJFWSA-N 495.315 2.930 0 40 JFAB COc1ccc(CCNC(=O)CSc2ccc3nnc(-c4ccccn4)n3n2)cc1OC 9599810 ODMGZPCVQWSWBX-UHFFFAOYSA-N 450.524 2.655 0 40 JFAB Cc1ccc(-c2cc(NC(=O)CN3C[C@H](C(=O)N4CCOCC4)Oc4ccccc43)on2)cc1 9672564 YZCAESZPROCRLY-JOCHJYFZSA-N 462.506 2.715 0 40 JFAB COc1ccccc1CNC(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1 9699948 WPUGOGWOKJKKFS-UHFFFAOYSA-N 468.531 2.978 0 40 JFAB Cn1c(N)c(C(=O)CSc2nnc(-c3ccccc3Cl)n2C2CCCC2)c(=O)[nH]c1=O 9724256 ZYHCWEUGOBGQEX-UHFFFAOYSA-N 460.947 2.658 0 40 JFAB CCN1C[C@@H](CN(C)C(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)Oc2ccccc21 9933201 SEHUPBLUEAXOAE-HXUWFJFHSA-N 475.586 2.972 0 40 JFAB Cc1ccc(-c2csc3ncn(CC(=O)N(C4CC4)[C@@H]4CCS(=O)(=O)C4)c(=O)c23)cc1 9949425 DKJLROQGRQJVCB-QGZVFWFLSA-N 457.577 2.612 0 40 JFAB COc1ccc(-c2cc(C(=O)Nc3ccc4c(c3)NC(=O)CO4)nn2[C@@H]2CCS(=O)(=O)C2)cc1 11997050 RWCFSMQYQMUBHG-MRXNPFEDSA-N 482.518 2.502 0 40 JFAB COCCn1/c(=N\C(=O)CCS(=O)(=O)c2ccccc2)sc2c(OC)ccc(OC)c21 12063486 LWSGUSAMUDKBLS-QURGRASLSA-N 464.565 2.658 0 40 JFAB COc1ccc(S(=O)(=O)c2c(C)cc(C)n(CC(=O)Nc3ccc4c(c3)OCCO4)c2=O)cc1 12415758 JUHHGMLDRDREOQ-UHFFFAOYSA-N 484.530 2.716 0 40 JFAB Cn1ccnc1[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(Cl)cc1 12524808 AYRLNSQRAPHXPM-FQEVSTJZSA-N 474.970 2.614 0 40 JFAB Cc1cc(C)cc(OCCN(C)CC(=O)N2CCCc3cc(S(=O)(=O)N(C)C)ccc32)c1 12754136 UQIVDXHJTYQYHQ-UHFFFAOYSA-N 459.612 2.844 0 40 JFAB COc1ccc(CNC(=O)[C@H](C)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1 12888072 ZNDREIHYZREKRV-INIZCTEOSA-N 485.528 2.725 0 40 JFAB CC(C)Cn1cnc2c1c(=O)n(CC(=O)N[C@H]1CCCC[C@H]1C)c(=O)n2Cc1ccccc1 13071598 HBKLXVOPSJWRQC-QUCCMNQESA-N 451.571 2.759 0 40 JFAB COCC(=O)N1CCC[C@@H](c2nc(-c3ccc(S(=O)(=O)NCc4ccccc4)cc3)no2)C1 13083954 BNNNTVAQJDBEAH-LJQANCHMSA-N 470.551 2.568 0 40 JFAB COc1ccccc1C[C@@H](NC(C)=O)C(=O)NC1CCN(C(=O)c2ccc(Cl)cc2)CC1 13085238 YMZUXWYTUVYTOR-OAQYLSRUSA-N 457.958 2.817 0 40 JFAB Cc1ccccc1[C@H]1c2sc(=O)[nH]c2S[C@@H]2[C@H]1[C@H]1C[C@@H]2[C@H]2C(=O)N(CCC(=O)O)C(=O)[C@H]12 13371033 QSFRAHJSAUCHEZ-JVRBIKQJSA-N 470.572 2.693 0 40 JFAB COc1ccc([C@@H](c2nnnn2Cc2cccs2)N2CCN(C(=O)c3ccco3)CC2)cc1OC 13505338 QACZNFIYRHXJDO-QFIPXVFZSA-N 494.577 2.941 0 40 JFAB CCc1ccc([C@H](C(=O)NCCOC)N(C[C@H]2CCCO2)C(=O)Cn2nnc3ccccc32)cc1 13509130 ZXGUTALSAPOHNB-PXDATVDWSA-N 479.581 2.505 0 40 JFAB O=C1c2ccccc2C(=O)N1CCCSC(=S)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 13572532 XKPXXCXSCLBSFY-JKSUJKDBSA-N 453.589 2.972 0 40 JFAB COc1cccc(NC(=O)CSc2nnc(CN(c3ccccc3)S(C)(=O)=O)n2C)c1 15019738 YNQJYQYOYAPNGL-UHFFFAOYSA-N 461.569 2.521 0 40 JFAB O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)NCCc1ccc(C(F)(F)F)cc1 15439994 XTEHXFXMHLRZNH-UHFFFAOYSA-N 497.539 2.677 0 40 JFAB COc1cc(NC(=O)[C@H]2[C@@H]3C=C[C@@]4(CN(c5ccc(NC(C)=O)cc5)C(=O)[C@@H]24)O3)cc(OC)c1OC 15894307 JGTYYGOXBQQZLB-VNWDASSNSA-N 493.516 2.596 0 40 JFAB biogenic CCOC(=O)C1=C(COC(=O)C(O)(c2ccccc2)c2ccccc2)NC(=O)N[C@H]1c1ccco1 18359201 NZOWADNKQBZDFI-QFIPXVFZSA-N 476.485 2.930 0 40 JFAB CCn1c(SCC(=O)Nc2sc(C(N)=O)c(C)c2C(=O)OC)nnc1-c1ccccc1 20214216 RVADROBOGIRFNO-UHFFFAOYSA-N 459.553 2.951 0 40 JFAB COc1ccc(OC)c([C@H]2c3c(oc4cc(OC)ccc4c3=O)C(=O)N2CCN2CCOCC2)c1 20308490 HISKEFOFCUNECV-QHCPKHFHSA-N 480.517 2.696 0 40 JFAB COc1ccc2[nH]c3c(c2c1)CCN[C@@H]3c1c(O)[nH]c(=O)n(-c2cc(Cl)ccc2C)c1=O 20611029 ITOLWRUKGSLPKJ-HXUWFJFHSA-N 452.898 2.918 0 40 JFAB biogenic COc1cn(CC(=O)Nc2c(C)cc(C)cc2C)c(CN2CCN(C(=O)c3ccco3)CC2)cc1=O 22698601 RXSRSDYBQOUMDK-UHFFFAOYSA-N 492.576 2.972 0 40 JFAB Cc1ccc(NC(=O)[C@@H]2CS[C@]3(C)CCC(=O)N23)cc1S(=O)(=O)N1CCCCCC1 23680983 XTNMLPBPJYOMSR-LAUBAEHRSA-N 451.614 2.952 0 40 JFAB CN(CC(=O)N1CCN(Cc2ccccc2)CC1)C(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 23818453 FGFLENWWAYVZEO-QHCPKHFHSA-N 497.039 2.995 0 40 JFAB Cc1cccc(-n2nnnc2SCC(=O)NCc2ccc(CN3CCOCC3)cc2)c1C 23907855 RUHYHKZCIJZJPS-UHFFFAOYSA-N 452.584 2.520 0 40 JFAB Cc1cccc(-c2nnc(S)n2CC(=O)NN2C(=O)N[C@@](C)(CCc3ccccc3)C2=O)c1 23948888 BFZHJPDGTXLSSX-QHCPKHFHSA-N 464.551 2.517 0 40 JFAB CCOC(=O)c1cnn(-c2ccc(NC(=O)CN(C)S(=O)(=O)c3ccc(C)cc3)cc2)c1C 24572470 TZZSJRGIVVMKDG-UHFFFAOYSA-N 470.551 2.925 0 40 JFAB COCCN(CC(=O)Nc1cc2c(cc1C(C)=O)OCO2)CC(=O)Nc1cccc(C)c1C 24817142 FYNWVYJQJURLBO-UHFFFAOYSA-N 455.511 2.760 0 40 JFAB CN(C(=O)c1ccc(Cl)c(NS(=O)(=O)c2ccc(F)cc2)c1)[C@H]1CCS(=O)(=O)C1 24841138 WPFJMWYWMITKOE-AWEZNQCLSA-N 460.936 2.539 0 40 JFAB CC[C@@H](C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCCN1C(=O)c2ccccc2S1(=O)=O 24980398 GSXWDLIBJSBMDO-KUHUBIRLSA-N 478.954 2.872 0 40 JFAB NS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N[C@H]2CCSc3ccc(Cl)cc32)c1 32843059 YEXOOLMEWYLXII-KRWDZBQOSA-N 468.000 2.791 0 40 JFAB CC(C)(C)OC(=O)[C@H]1[C@@H](c2ccccc2)[C@@H](C(=O)OC(C)(C)C)[C@@]2(C[C@]1(C)O)NNC(=S)N2 35323687 JLEORZPEHVPALO-XWGGYKFUSA-N 477.627 2.519 0 40 JFAB O=C(O)Cn1cc([C@@H](C(=O)O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccc(F)cc21 36354318 YFXSEJHNBLMNQE-QHCPKHFHSA-N 469.469 2.537 0 40 JFAB COc1cc2cc(C(=O)N[C@H](C)C(=O)Nc3ccc4c(c3)OCCO4)[nH]c2c(OC)c1OC 36575745 LPLAEPBMYVOLCQ-GFCCVEGCSA-N 455.467 2.722 0 40 JFAB Cc1ccccc1S(=O)(=O)N1CCN(Cc2cc(=O)n3nc(-c4ccccc4F)sc3n2)CC1 41077471 VUOQMBLAZYUMRU-UHFFFAOYSA-N 499.593 2.772 0 40 JFAB O=C(Cn1c(=O)n(CCc2ccccc2)c(=O)c2ccccc21)N1CCN(c2ccc(F)cc2)CC1 44839657 HPGHOCMKMYRJIK-UHFFFAOYSA-N 486.547 2.894 0 40 JFAB COc1ccc(Cl)cc1S(=O)(=O)NC[C@H](C)NS(=O)(=O)c1cc(Cl)ccc1OC 54363274 OZCHEXXAFUMWLO-NSHDSACASA-N 483.395 2.656 0 40 JFAB CCN(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)Cc1nc2ccccc2c(=O)[nH]1 62734789 ULCHMYVDNCEEDD-UHFFFAOYSA-N 497.621 2.948 0 40 JFAB C[C@@H]1CN(c2ccc(CNC(=O)C3=NN(c4ccccc4)[C@H](C(=O)OC(C)(C)C)C3)cn2)CCO1 95349764 NQIZBUIHGQIORN-GCJKJVERSA-N 479.581 2.900 0 40 JFAB O=C1C[C@H](N2CCN(CCOc3ccccc3)CC2)C(=O)N1c1ccc(Br)cc1 101076738 KXAJUQSGXFJIMB-FQEVSTJZSA-N 458.356 2.778 0 40 JFAB CCOc1ccc(-c2noc(CNS(=O)(=O)c3ccc(OC)c(N4CCCC4=O)c3)n2)cc1 223606405 JNXMZDPIYHOBBE-UHFFFAOYSA-N 472.523 2.749 0 40 JFAB CC(C)c1ccccc1OCCNC(=O)c1ccc(CS(=O)(=O)N2CCN(C)CC2)cc1 223799074 CSNDOEKADVNBEE-UHFFFAOYSA-N 459.612 2.696 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 225032191 VGWSROTXYPBLMV-IBGZPJMESA-N 475.611 2.568 0 40 JFAB CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 225262331 PGZKRHKHQOATAN-NRFANRHFSA-N 463.575 2.925 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 225435497 HOWDNLPEYHPXSY-KRWDZBQOSA-N 463.575 2.878 0 40 JFAB Cc1ccc(NC(=O)COc2cccc(C(F)(F)F)c2)cc1S(=O)(=O)N1CCN(C)CC1 225814512 TXQWHINBOLSGHW-UHFFFAOYSA-N 471.501 2.967 0 40 JFAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1cccc(N2CCCC2=O)c1 225814588 GQACDGCVNOIDCM-NRFANRHFSA-N 459.568 2.683 0 40 JFAB C[C@H](Sc1nnc(-c2cccnc2)n1[C@@H]1CCCC[C@H]1C)C(=O)N[C@H]1CCS(=O)(=O)C1 245237686 QWQNCNVCGOHFAD-MXSMSXNCSA-N 463.629 2.875 0 40 JFAB COc1ccc(C(=O)N2CC[C@@H](Cc3nc(Nc4cc(C)n[nH]4)cc(N4CCN(C)CC4)n3)C2)cc1 257214466 CMCPIUIBLQQUIL-IBGZPJMESA-N 490.612 2.717 0 40 JFAB O=C(N[C@@H]1C[C@@H](Oc2ccccc2Cl)[C@H](O)[C@H]1N1CCc2ccccc2C1)c1cccnn1 257308150 TVPQJWHJGJWGGC-AZOUXBGGSA-N 464.953 2.868 0 40 JFAB CNC(=O)c1cccc([C@@H]2CN(C(=O)C3(c4ccc(OC)cc4)CCOCC3)CCN2C)c1 257326657 WYCKWFBXHRXIIN-QHCPKHFHSA-N 451.567 2.618 0 40 JFAB CCc1ccccc1N(CC(=O)N(Cc1ccccc1C)[C@H](CC)C(=O)NC)S(C)(=O)=O 260853878 BHWYKKQZBPJFHY-OAQYLSRUSA-N 459.612 2.877 0 40 JFAB COC[C@@H](C)NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1 408596343 UJPHZKUUNGNSPW-CYBMUJFWSA-N 457.346 2.780 0 40 JFAB CCOC(=O)N1CCN(C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)CC1 408597079 WGLYUNRBUREIKX-FQEVSTJZSA-N 479.986 2.530 0 40 JFAB NC(=O)C1CCN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 409004813 DTPGPKOGSXLZOC-UHFFFAOYSA-N 484.405 2.908 0 40 JFAB CC1CCN(C(=O)C2CCN(C(=O)[C@@H]3CCCN(C(=O)c4ccc5n[nH]cc5c4)C3)CC2)CC1 511833026 DHKGGSYUMKQIEZ-OAQYLSRUSA-N 465.598 2.912 0 40 JFAB CC(=O)N1CCN(CC2(O)CCN(c3ccccc3F)CC2)C[C@](O)(COc2ccc(C)c(C)c2)C1 585283738 UGNWYBTUZLMZCQ-MUUNZHRXSA-N 499.627 2.748 0 40 JFAB CCOC(=O)Cn1nnnc1CN(Cc1cccs1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 926663 JILRQNJQZXSXND-UHFFFAOYSA-N 466.567 2.958 0 40 JFAB Cc1cccc(N2CCN(C(=O)c3ccc(NC4=N[C@@H]5CS(=O)(=O)C[C@@H]5S4)cc3)CC2)c1C 2688781 VZBNJOPNDHLQCW-IRLDBZIGSA-N 484.647 2.946 0 40 JFAB Cc1cc(C(=O)COC(=O)CNC(=O)c2ccc(Br)o2)c(C)n1C[C@H]1CCCO1 3286636 OVBBUBFNKDCBNH-CQSZACIVSA-N 467.316 2.795 0 40 JFAB CC(C)[C@H](C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccccc1)C1CCCC1 4375509 YPQIHAPSKLWLTQ-JOCHJYFZSA-N 461.584 2.670 0 40 JFAB CO[C@@H]1[C@@H](O)[C@@H](O)[C@@H](Oc2ccc(C(=C3CCCCC3)c3ccc(O)cc3)cc2)O[C@@H]1CO 5430992 ISZALBKYPNOAOA-PKSHOOMXSA-N 456.535 2.991 0 40 JFAB O=S(=O)(c1ccccc1)N1CCC(c2nc(O)c3nnn(Cc4cccc(F)c4)c3n2)CC1 6173209 HMDNQLQKIVEWKA-UHFFFAOYSA-N 468.514 2.683 0 40 JFAB C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1)C2=O 8883919 ZGAHAXMCAPUVPX-YUNKPMOVSA-N 457.499 2.758 0 40 JFAB Cc1c(C)c2ccc(OCC(=O)NCCC(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)c(C)c2oc1=O 8918504 CQCQKHPWKTWQLO-SIBVEZHUSA-N 470.566 2.757 0 40 JFAB biogenic Cc1nc2nc(C(F)(F)F)nn2c(C)c1CC(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1 9050711 PCOAJHHBNDUARF-CQSZACIVSA-N 476.459 2.850 0 40 JFAB COc1ccc(CCN2C[C@H](C(=O)N3CCN(c4ccc(C(C)=O)cc4)CC3)CC2=O)cc1OC 9353510 PIPAFLODKNTKPB-JOCHJYFZSA-N 479.577 2.646 0 40 JFAB CC(=O)[C@H](Cc1ccccc1)NC(=O)COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12 9391199 HSYNBLAREPDWMY-QHCPKHFHSA-N 469.497 2.859 0 40 JFAB Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)OCCn3cnc4c3c(=O)n(C)c(=O)n4C)cc12 9492554 HLXQBVXFUWBIOO-UHFFFAOYSA-N 498.952 2.653 0 40 JFAB O=C(CS(=O)(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12)Nc1cccc(Cl)c1 9519750 FEAPUGLROQILGP-UHFFFAOYSA-N 475.954 2.566 0 40 JFAB C[C@H](c1ccc(S(N)(=O)=O)cc1)N(C)C(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1 9536925 YPDQZQDJFXILKT-QGZVFWFLSA-N 487.603 2.992 0 40 JFAB O=C(N[C@H](Cc1ccccc1)C(=O)O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 9723078 IIJUBCWSEWHWRB-GOSISDBHSA-N 484.496 2.918 0 40 JFAB CCc1ccc(NC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2ccc(OC)cc2)cc1 9745652 XOJQMEJUHRRXRR-FQEVSTJZSA-N 473.595 2.946 0 40 JFAB Cc1cc(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)NCc2cccs2)ccc1F 9748350 GVFKDBSKUIHYGQ-MRXNPFEDSA-N 467.588 2.562 0 40 JFAB CC(C)[C@@H](NC(=O)N1CCN(S(=O)(=O)N2CCCCCC2)CC1)c1ccc2c(c1)OCCO2 9793367 NSBHKUDYVDPUJU-JOCHJYFZSA-N 480.631 2.603 0 40 JFAB COc1ccc(N2C[C@H](NC(=O)N3CCN(c4ccc(C(C)=O)cc4)CC3)CC2=O)cc1OC 9829811 ZLIIWXGVLIAIBI-LJQANCHMSA-N 466.538 2.544 0 40 JFAB Cc1ccc(-n2nnnc2SCC(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)cc1C 9877756 RRSYTAVUCSLXMO-FQEVSTJZSA-N 471.608 2.587 0 40 JFAB CC(C)Cn1cc(C(=O)NCc2ccco2)c(=O)c(C(=O)N2CCN(c3ccccc3)C(=O)C2)c1 12281826 KLFKREPELOXNGI-UHFFFAOYSA-N 476.533 2.516 0 40 JFAB O=C(CNc1cccc(S(=O)(=O)N2CCOCC2)c1)Nc1cccc(Br)c1 12540694 MMIZDHLKYMHDDY-UHFFFAOYSA-N 454.346 2.521 0 40 JFAB C[C@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC(=O)Nc1ccc2c(c1)OCO2 12565164 IUSKCTDEPHZSBB-JTQLQIEISA-N 475.306 2.571 0 40 JFAB Cc1ccc(S(=O)(=O)N(CCC(=O)NCc2ccc(S(N)(=O)=O)cc2)c2ccccc2)cc1 12691603 DEOFRCRKECNRNO-UHFFFAOYSA-N 487.603 2.544 0 40 JFAB COc1cc(/C=C2\N=C(c3cc(C)cc(C)c3)OC2=O)ccc1OCC(=O)N1CCOCC1 12736139 VIURYEBQSPTQCM-MOSHPQCFSA-N 450.491 2.894 0 40 JFAB O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)NCCc1ccc2c(c1)OCCO2 12769472 MUYYOIQTOFBFLX-UHFFFAOYSA-N 458.580 2.924 0 40 JFAB COC(=O)C1(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC[C@H]3C)c2)CCCCC1 13004313 VGTSACHWWATZEI-MRXNPFEDSA-N 452.573 2.864 0 40 JFAB CCOC(=O)Cn1nnnc1[C@@H](C(C)C)N(Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 13500400 VEKZUOVKBMGTHA-NZQKXSOJSA-N 482.585 2.764 0 40 JFAB CCOC(=O)Cn1nnnc1[C@H](C(C)C)N(Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 13500401 VEKZUOVKBMGTHA-REWPJTCUSA-N 482.585 2.764 0 40 JFAB CC(C)[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)C(=O)N1CCCCCC1 13609505 ONASTJMQXPAZMC-NRFANRHFSA-N 467.607 2.770 0 40 JFAB O=C(c1cnn(Cc2ccccc2)c1)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1 14942019 LRQITLSXVKCERG-UHFFFAOYSA-N 494.495 2.977 0 40 JFAB C[C@H](OC(=O)C[C@@H](NC(=O)c1ccccc1)c1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 15041596 RGMIEGUJKWVDGY-HTAPYJJXSA-N 495.557 2.766 0 40 JFAB Cc1ccc(OCC(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2ccc(F)c(C)c2)cc1 15780677 UQISGCYEIFPXOQ-UHFFFAOYSA-N 462.543 2.861 0 40 JFAB O=C(NCc1ccc(CN2CCOCC2)cc1)c1cccc(S(=O)(=O)N2CCCCC2)c1 18217490 JEOSHTJJFCFDDW-UHFFFAOYSA-N 457.596 2.623 0 40 JFAB Cn1c(CN2N=C(c3ccccc3)CCC2=O)nnc1SCC(=O)NC(=O)Nc1ccccc1 19797194 QJZPZXGEVOMKLG-UHFFFAOYSA-N 477.550 2.782 0 40 JFAB CN(c1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)S(C)(=O)=O 20112245 DNBWMGYKSGOXSV-UHFFFAOYSA-N 460.537 2.531 0 40 JFAB Cc1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)ccc1N1CCCC1=O 20493070 FIKNDLQXEIJMEB-UHFFFAOYSA-N 463.581 2.707 0 40 JFAB O=C(c1cc(-c2ccc3c(c2)OCCO3)on1)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 21786234 INMFSJWOZHJGAZ-SFHVURJKSA-N 454.504 2.942 0 40 JFAB CCCn1c(CN2CCN(c3ccccc3)CC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 23956739 SVNYFKACUYTWKF-UHFFFAOYSA-N 483.638 2.789 0 40 JFAB O=C1CN(C(=O)[C@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)c2ccccc2N1 26113335 GCENIXIYFMGIQE-JOCHJYFZSA-N 463.515 2.769 0 40 JFAB CC[C@@H](C(=O)Nc1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 32850957 DOUVQEPBBBJXAT-FQEVSTJZSA-N 477.558 2.711 0 40 JFAB CCc1ccc(C(=O)NCCN2c3ccccc3CC[C@@H]2C)cc1S(=O)(=O)N1CCOCC1 32934715 YQQMJGSEKFLFGG-IBGZPJMESA-N 471.623 2.841 0 40 JFAB O=C(CN1CCN(C(=O)c2nccnc2-c2nc3ccccc3s2)CC1)N1CCCCCC1 35326309 DTLUNORGQXOEHU-UHFFFAOYSA-N 464.595 2.914 0 40 JFAB CCc1ccc(Nc2nnc(SCC(=O)N3CCN(CC(=O)N4CCCC4)CC3)s2)cc1 36387051 ACGRMNBUXLQORW-UHFFFAOYSA-N 474.656 2.703 0 40 JFAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)N1CCc2[nH]cnc2[C@@H]1c1ccc(OC)c(OC)c1 36589848 LSSGDFFBBCHNRF-XXBNENTESA-N 464.522 2.868 0 40 JFAB biogenic COC(=O)CN1C(=S)N(C)C(=O)/C1=C/c1cn(CC(=O)N2CCCCCC2)c2ccccc12 39556517 XLTDIICATRMAKM-MOSHPQCFSA-N 468.579 2.617 0 40 JFAB C[C@@H]1CCCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2cccc(OC(F)(F)F)c2)CC(=O)N3)C1 40388843 HLKKPCNYGUNTCQ-RISCZKNCSA-N 465.432 2.969 0 40 JFAB CCN1CCN(C(=O)c2nc(-c3cccc(OC)c3)cc3c2nc(C)n3[C@@H]2CCS(=O)(=O)C2)CC1 41104869 PSSFXHJWISUNRQ-LJQANCHMSA-N 497.621 2.553 0 40 JFAB Cc1nccn1-c1ccc(CNC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1 44903824 ZFBCZMGTHCIBSX-UHFFFAOYSA-N 474.970 2.785 0 40 JFAB CCN(C)Cc1cccc(CNC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)c1 48310088 MIMANFQAUPQZRP-KDURUIRLSA-N 459.612 2.866 0 40 JFAB O=C(OC[C@H]1CCCCN1C(=O)c1cn(-c2ccccc2)nn1)c1cn(-c2ccccc2)nn1 58017487 IHFCLRPNHIASPA-HXUWFJFHSA-N 457.494 2.700 0 40 JFAB CC[C@H]1CCCCN1C(=O)CCNC(=O)[C@H](CC(C)C)NS(=O)(=O)c1ccc(C)cc1 58266696 UBNFOGKUTVENKS-FPOVZHCZSA-N 451.633 2.985 0 40 JFAB CO[C@@]1(c2ccc(C)c(Cc3ccc(-c4ccc(F)cc4)s3)c2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 71973764 UKGXVMIGVXOCSH-HFBCXCLPSA-N 474.550 2.726 0 40 JFAB in-vitro CCOc1ccc(CCCNC(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)cc1OC 216480265 FBBGSCWRQGKLTE-UHFFFAOYSA-N 467.563 2.595 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 223032400 ZNCGETJSZKQJHE-HXUWFJFHSA-N 496.029 2.976 0 40 JFAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 223440900 LROVYXMIWBLIMV-GOSISDBHSA-N 493.601 2.934 0 40 JFAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)NCc3nc(-c4cccc(C)c4)no3)s2)cc1 224368078 XQDOASLMQRENOZ-UHFFFAOYSA-N 470.536 2.936 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 225193987 XHQHYSBPCGARKS-HNNXBMFYSA-N 471.501 2.635 0 40 JFAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 225504354 HAZSXLDNUKLNCA-XMMPIXPASA-N 479.602 2.839 0 40 JFAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 225506272 LDLNXGGGPHAZIP-XMMPIXPASA-N 497.592 2.978 0 40 JFAB COc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)NCCSc1ncn[nH]1)Cc1ccccc1 226066704 BJSFXVSNHLUWNC-UHFFFAOYSA-N 496.014 2.566 0 40 JFAB CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3cn(C)nc3C)CCO2)C1=O 643556636 MUCKUUHVDUOWDU-VWLOTQADSA-N 454.571 2.594 0 40 JFAB COc1ccc(CNC(=O)[C@H]2C[C@H](O)CN2C(=O)Cc2ccccc2F)c(C(F)(F)F)c1 1544876483 UQSOACZYYLZCFV-HNAYVOBHSA-N 454.420 2.674 0 40 JFAB CN1CCN2[C@H](C1)C(=O)N(CC1CC1)C21CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1 1772595955 VMMGVNLTWAZYQX-LJQANCHMSA-N 450.505 2.506 0 40 JFAB O=C(Nc1ccccc1C1=NCCN1)c1ccc(C(=O)Nc2ccccc2C2=NCCN2)cc1 1668428 AELRLBOQEXSCBC-UHFFFAOYSA-N 452.518 2.891 0 40 JFAB CC(C)(C)OC(=O)CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 2139967 BJMBJJIDJJVYHJ-RCCFBDPRSA-N 475.586 2.809 0 40 JFAB biogenic O=C(CCC1CCCCC1)N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccccc1 2410254 NWLHRFJBWHYNIM-NRFANRHFSA-N 464.444 2.712 0 40 JFAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)Nc3cc(C)on3)n2C)c1 2660820 PIVJCDIZAGIRKA-UHFFFAOYSA-N 464.573 2.540 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@H]1c1ccccc1OC 2987144 SBGXPZMYYLELOY-PZHBDVNGSA-N 464.543 2.816 0 40 JFAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)N[C@@H]1CCS(=O)(=O)C1 3364095 YRFHXAPTJRKSES-OAHLLOKOSA-N 466.972 2.635 0 40 JFAB O=C(Cn1nc(O)c2ccccc2c1=O)OCC(=O)N(Cc1ccccc1)Cc1ccccc1 3486550 JFXWLALJPWZJCI-UHFFFAOYSA-N 457.486 2.874 0 40 JFAB CNC(=O)c1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)NCCO)c3)c3ccccc23)cc1 6280835 ONGWIKPNKVYMQA-UHFFFAOYSA-N 491.573 2.979 0 40 JFAB Cc1ccc(C)c(-n2ccnc2SCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1 8725197 USKABFAFUSCXLG-UHFFFAOYSA-N 490.589 2.725 0 40 JFAB CC[C@@H](C)N(C(=O)CSc1nnc(Cc2cccc3ccccc23)n1N)[C@H]1CCS(=O)(=O)C1 8824549 LSHNNHIEQQJKQR-APWZRJJASA-N 487.651 2.642 0 40 JFAB CCOC(=O)[C@H](NC(=O)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccccc1)[C@H](C)O 8934206 SYOXGLFPQKTXAY-NYDVKKBQSA-N 475.339 2.649 0 40 JFAB Cc1cc(=O)c(C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)nn1-c1ccccc1F 9056509 UUPXBRBLIKNOQC-UHFFFAOYSA-N 456.499 2.717 0 40 JFAB COc1ccccc1CNC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl 9442174 MQOBZWYNAKYWAO-UHFFFAOYSA-N 459.351 2.953 0 40 JFAB Cc1ccc2nc(COC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(Cl)cc3)cc(=O)n2c1 9487182 QKHHZYNMXIFXRH-SFHVURJKSA-N 461.927 2.553 0 40 JFAB C[C@@H](O)[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)OCC(=O)c1c[nH]c2ccccc12 9580688 AXHUUGHNAHTQKL-CMJOXMDJSA-N 466.515 2.775 0 40 JFAB O=C(CSc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1)NCc1ccc2c(c1)OCO2 9599972 ANQBSWAJTRRGKD-UHFFFAOYSA-N 472.504 2.656 0 40 JFAB COc1ccc(C)cc1N1C[C@@H](C(=O)OCc2nc(N)nc(Nc3ccccc3C)n2)CC1=O 9669473 QUFRUZCQVXSUML-INIZCTEOSA-N 462.510 2.919 0 40 JFAB O=C(c1ccc(Cn2nnc3ccccc32)cc1)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 9783663 LRWTWYLFPLSAFK-UHFFFAOYSA-N 497.527 2.905 0 40 JFAB O=C(CSc1nnc(N2CCCC2)n1-c1ccccc1Cl)N1CCN(c2ncccn2)CC1 9798077 LIBFHCMZUIYBSQ-UHFFFAOYSA-N 485.017 2.752 0 40 JFAB O=C(CN1CC[C@H]2CCCC[C@@H]2C1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 9870503 VYTMIHRAVMYCEC-NHCUHLMSSA-N 490.670 2.758 0 40 JFAB O=C(COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccc(Cl)s1 9883087 UVBPWMIBXYFLMH-UHFFFAOYSA-N 485.967 3.000 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)c1ccccc1S(C)(=O)=O 9955562 HZWAWKJBTRQXDN-UHFFFAOYSA-N 466.581 2.916 0 40 JFAB Cc1ccc(C2=NN(C(=O)CSc3nnc(CCC(N)=O)n3C)[C@H](c3ccco3)C2)cc1 10022486 AJLRTLVNRDJCFP-KRWDZBQOSA-N 452.540 2.604 0 40 JFAB COc1ccc(F)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCCO3)CC1 10303119 PTYCDKHLIFZIFP-UHFFFAOYSA-N 450.488 2.645 0 40 JFAB Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)c1ccc(NS(C)(=O)=O)cc1 10388404 GROHBRJUHFMBIO-UHFFFAOYSA-N 454.346 2.840 0 40 JFAB C[C@@H](OC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1nc2ccccc2c(=O)[nH]1 11245089 SEUMFYKEALXFDV-CQSZACIVSA-N 459.499 2.767 0 40 JFAB CC(=O)NCCc1ccc(S(=O)(=O)N2CCN(c3nc(-c4ccccc4)cs3)CC2)cc1 12364303 RXEXLSZTSGRNKS-UHFFFAOYSA-N 470.620 3.000 0 40 JFAB C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)OCC(=O)NC34CC5CC(CC(C5)C3)C4)c2)C[C@@H](C)O1 12563759 WIUMKRWSZZEIMG-FYSXHOOFSA-N 490.622 2.726 0 40 JFAB CC1CCN(c2ccc(NS(=O)(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)CC1 12584251 HVHNHPSXNOZNEC-UHFFFAOYSA-N 479.624 2.745 0 40 JFAB COc1ccc(CNC(=O)[C@H](C)N2C(=O)N3CCc4c([nH]c5ccc(OC)cc45)[C@@]3(C)C2=O)cc1 12870165 RTEURRPWXUTETQ-HAWMADMCSA-N 476.533 2.926 0 40 JFAB biogenic Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCC(=O)N[C@@H]3CCC[C@H](C)[C@H]3C)CC2)c1 12878340 RLFVTGKFWMCULP-CEWLAPEOSA-N 463.644 2.857 0 40 JFAB C[C@@]1(CSc2ccccc2C(=O)NCc2ccc(C(=O)N3CCCCC3)cc2)NC(=O)NC1=O 12914360 OWLLEZAAFKRQEY-VWLOTQADSA-N 480.590 2.933 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)CC2)c(C)c1 12919889 CVANWQPKLMUCRY-SFHVURJKSA-N 459.568 2.852 0 40 JFAB O=C(NCc1ccc2c(c1)OCO2)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2 13040433 OIOSMUHYALRTCF-UHFFFAOYSA-N 468.487 2.917 0 40 JFAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(S(=O)(=O)N2CCOCC2)cn1 13074501 YCPZVTNBKMBUNK-UHFFFAOYSA-N 492.907 2.850 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCN(CC(=O)N[C@@H](C)c2cccc3ccccc23)CC1 13128283 MJPMVRIYDLNCRG-INIZCTEOSA-N 456.568 2.628 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)CN(Cc3ccco3)Cc3ccco3)CC2)cc1 14019627 VELBMOWNSRQNAI-UHFFFAOYSA-N 487.578 2.807 0 40 JFAB O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NCC1(N2CCCCC2)CCCCC1 14141751 VZNHBKJYNRTQGK-UHFFFAOYSA-N 477.671 2.945 0 40 JFAB CNS(=O)(=O)c1cc(C(=O)N2Cc3cc4c(cc3C3(CCCC3)C2)OCCO4)ccc1OC 14420385 FZAHAJISHANSHE-UHFFFAOYSA-N 472.563 2.842 0 40 JFAB C[C@@H](c1nc2scc(-c3ccccc3)c2c(=O)[nH]1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 22915087 QFMGFNCUZCQWOF-DOTOQJQBSA-N 458.609 2.517 0 40 JFAB CCc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1S(=O)(=O)N1CCOCC1 23109186 NQUUZOZUXUTTMM-UHFFFAOYSA-N 478.014 2.886 0 40 JFAB CCc1ccc(C(=O)NCc2cn3cc(Cl)ccc3n2)cc1S(=O)(=O)N1CCOCC1 23110986 OGESHEHSDRYCMC-UHFFFAOYSA-N 462.959 2.501 0 40 JFAB O=C(CSc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cn1)c1ccc[nH]1 23908302 DYVCOUJOMKCHCM-UHFFFAOYSA-N 456.593 2.891 0 40 JFAB O=C([C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1)N1CCN(Cc2nc3ccccc3s2)CC1 23957041 XUCFSAYREHEUGL-HXUWFJFHSA-N 488.610 2.933 0 40 JFAB O=C(OCCCN1C(=O)c2ccccc2C1=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1 24700504 ZRKBCCVKJKVMBG-UHFFFAOYSA-N 468.487 2.601 0 40 JFAB O=C(NCCNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc2ccccc2c1)c1ccco1 24971404 PIKGMLIZHAFGCG-QHCPKHFHSA-N 491.569 2.869 0 40 JFAB CCCn1c(N2CCN(C(=O)c3ccccc3F)CC2)nc2cc3c(cc2c1=O)OCCO3 28555935 SHCHTBBBSQJSNG-UHFFFAOYSA-N 452.486 2.679 0 40 JFAB CCCn1c(=O)[nH]c(=O)c2c1nc(-c1csc(-c3ccc(F)cc3)n1)n2CCN1CCOCC1 32891481 BIEAAHGMPUSYLK-UHFFFAOYSA-N 484.557 2.558 0 40 JFAB Cc1nn(C)c2nc(C(C)C)cc(C(=O)Nc3ccc(F)c(S(=O)(=O)N4CCOCC4)c3)c12 32901379 QNNHICMWIOXZJA-UHFFFAOYSA-N 475.546 2.812 0 40 JFAB CC(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)c3cc(C)n(C[C@@H]4CCCO4)c3C)CC2)cc1 36386064 XRPHTFIYNJVQGK-QFIPXVFZSA-N 487.622 2.676 0 40 JFAB C[C@@H](C(=O)NCc1ccc(CN2CCCC2)cc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 44872120 FFQUTEVRGRMBHF-SFHVURJKSA-N 473.595 2.525 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCN(Cc3nc(N)nc(Nc4ccccc4C)n3)CC2)cc1 58176666 NVXJNFQQGWXCAR-UHFFFAOYSA-N 467.599 2.711 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3O)c(=O)n2[C@@H]1c1ccc(OC)cc1OC 59418391 PMNZWGBUXXSLFZ-ZRELAVNMSA-N 480.542 2.521 0 40 JFAB O=C(CN(Cc1cccs1)C[C@@H]1CCCO1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 62734771 IHPVMJZKBABXDO-IBGZPJMESA-N 498.070 2.916 0 40 JFAB COc1ccc(-c2cc(C(=O)NC[C@@H]3CCCN4CCCC[C@H]34)nn2[C@H]2CCS(=O)(=O)C2)cc1 79193093 CJKOZYLAMNPKQZ-SXWKCWPCSA-N 486.638 2.913 0 40 JFAB biogenic COc1ccc(-c2noc(CN3CCN([C@@H](C)C(=O)NCCc4ccc(F)cc4)CC3)n2)cc1 96742743 KIQXTVCGDVTAPD-SFHVURJKSA-N 467.545 2.749 0 40 JFAB COCCNC(=O)c1ccccc1NC(=O)c1ccc(CS(=O)(=O)N2CCCCC2)cc1 216494476 GGSRZKYFCGEIEW-UHFFFAOYSA-N 459.568 2.631 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O 222984169 NRUQZVFXSJXNRE-LJQANCHMSA-N 496.029 2.976 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 223029443 VZWHQJIKCRLQJD-HXUWFJFHSA-N 466.003 2.968 0 40 JFAB O=C(O)c1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)cc1 223154095 VZWHQLQAHCAWMJ-XZOQPEGZSA-N 477.590 2.875 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 223608181 IHHZXOXVRJWOJD-QGZVFWFLSA-N 466.003 2.968 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223832100 XATPPVPTQNPXFQ-FFZOFVMBSA-N 459.974 2.925 0 40 JFAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 224655115 PFKGJUMWUPTASQ-INIZCTEOSA-N 467.538 2.673 0 40 JFAB COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)OC(C)(C)C 245245195 BMTQMARVAUVLIC-QHAWAJNXSA-N 489.613 2.817 0 40 JFAB CNc1nc([C@H]2CCCCN2C(=O)CCn2ncc3ccccc32)nc2c1CCN(C(C)=O)C2 257289380 PYIXMLYLZAOZOC-JOCHJYFZSA-N 461.570 2.917 0 40 JFAB COc1ccc(CN(C(=O)CN(c2ccccc2F)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1 260757906 SHOJFDKGAQUFMJ-QGZVFWFLSA-N 479.574 2.542 0 40 JFAB Cc1cc(C)cc(N([C@H](C)C(=O)Nc2ccccc2C(=O)N2CCOCC2)S(C)(=O)=O)c1 409411865 MLWAJRRJCTZTNW-GOSISDBHSA-N 459.568 2.569 0 40 JFAB C[C@H]1Cc2ccccc2N1C(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(F)cc1 1222977 VFXSFGBUHOOBQZ-HNNXBMFYSA-N 493.564 2.691 0 40 JFAB Cc1cc(OCC(=O)N[C@H](Cc2c[nH]c3ccc(O)cc23)C(=O)O)c2c3c(c(=O)oc2c1)CCC3 2129752 AKDWXAJKKWRWDC-HXUWFJFHSA-N 476.485 2.968 0 40 JFAB biogenic CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)cc3)c(=O)n2[C@H]1c1ccccc1OC 2259721 ULMCTRDJYALFDM-CVGPFBNFSA-N 492.553 2.732 0 40 JFAB CCOC(=O)[C@@H](C)Oc1cccc2c(=O)n(CC(=O)Nc3ccc(OC)cc3OC)ccc12 2712325 RGLJSMBLRXAWHS-OAHLLOKOSA-N 454.479 2.988 0 40 JFAB O=C(COC(=O)CNC(=O)c1ccc(Br)cc1)Nc1ccc(OC(F)F)cc1 3282173 CSGCDOWSEOYFHT-UHFFFAOYSA-N 457.227 2.962 0 40 JFAB CCOC(=O)[C@@H](CCc1ccccc1)N[C@@H](C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1 3872226 WOUOLAUOZXOLJQ-FDDCHVKYSA-N 452.551 2.610 0 40 JFAB O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2)C1)c1ccc(OC(=O)c2ccccc2)cc1 8927406 LXTKAODDRMXGDF-NRFANRHFSA-N 486.480 2.825 0 40 JFAB COC(=O)c1c(NC(=O)CN(C)S(=O)(=O)c2ccc(OC)cc2)sc2c1CCCC2 9128137 LLRFSLDMBNUGGX-UHFFFAOYSA-N 452.554 2.681 0 40 JFAB C[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1)C(=O)NCCc1ccc(Cl)cc1 9134141 LWUOYVZWSNWNIY-HKUYNNGSSA-N 478.014 2.604 0 40 JFAB C[C@@H](OC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1)C(=O)NC1CCCCC1 9493077 RISVYAKIHMHZQS-CQSZACIVSA-N 486.550 2.651 0 40 JFAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CN1C(=O)N[C@](C)(c2ccc3c(c2)OCO3)C1=O 9584981 YQMXBZUYIJDBGK-HSZRJFAPSA-N 497.533 2.733 0 40 JFAB CC(C)CCn1c(SCC(=O)OCC(=O)NC(=O)NC(C)(C)C)nc2ccccc2c1=O 9666099 KGPLWOXNOCNTLD-UHFFFAOYSA-N 462.572 2.702 0 40 JFAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)N1CCN(C(=O)c2ccco2)CC1 9690894 WHKXLYFFPYKMDW-UHFFFAOYSA-N 495.557 2.638 0 40 JFAB CCN(C(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(C)c1)[C@H]1CCS(=O)(=O)C1 9714421 JZCFDGJWKIIXAZ-SFHVURJKSA-N 471.604 2.822 0 40 JFAB CCN(C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1)[C@H]1CCS(=O)(=O)C1 9715489 BBPGQHBZLLIYNX-SFHVURJKSA-N 489.594 2.712 0 40 JFAB COc1ccccc1NC(=O)C(=O)NCC[C@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1 9744483 YGVNOTRZUXCWBM-QGZVFWFLSA-N 463.531 2.523 0 40 JFAB Cn1c(C[C@H]2CCS(=O)(=O)C2)nnc1SCC(=O)N[C@H](c1ccc(F)cc1)c1cccs1 9862169 FHEQFOILJRTXMX-JLTOFOAXSA-N 494.639 2.991 0 40 JFAB CCOc1cc(C(=O)OCC(=O)Nc2ccc(F)c(F)c2F)ccc1OCC(=O)N1CCOCC1 9884052 BJNMOSLHBPRQTA-UHFFFAOYSA-N 496.438 2.536 0 40 JFAB C[C@]1(c2ccccc2)NC(=O)N(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)C1=O 9949409 MVMSSWIRDBPTPE-RUZDIDTESA-N 490.541 2.550 0 40 JFAB Cn1c(SCCN2C(=O)c3ccccc3S2(=O)=O)nc2sc3c(c2c1=O)CCCC3 9956261 LFXPBZGJWWVTKS-UHFFFAOYSA-N 461.590 2.811 0 40 JFAB COc1ccc(-c2nnc(O)c3c2[C@H](c2ccc(OC)c(OC)c2)n2nnnc2N3)cc1OC 10297242 XFLPJCOQHPKLIS-FQEVSTJZSA-N 463.454 2.565 0 40 JFAB CC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)CCc3nc4ccccc4s3)CC2)c1 11917264 MUGFYVSYSMABFD-UHFFFAOYSA-N 457.577 2.965 0 40 JFAB O=C(CN1C[C@@H](C(=O)N2CCOCC2)Oc2ccccc21)Nc1ccc(Br)cc1F 12539681 XZTDBOHHWKLQHZ-IBGZPJMESA-N 478.318 2.653 0 40 JFAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccc4c(c3)OCCCO4)CC2)cc1 12686073 ORIHWWCLGPEFGO-ONNFQVAWSA-N 470.547 2.597 0 40 JFAB Cc1nn(CC(C)C)c(C)c1CC(=O)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 12748456 KSRUPWQOZPHJDY-UHFFFAOYSA-N 453.008 2.885 0 40 JFAB COc1ccc(NC(=O)CCn2cnc3c(C)cccc3c2=O)cc1S(=O)(=O)N1CCCCC1 12819439 QRTHGGRWJFFSCC-UHFFFAOYSA-N 484.578 2.917 0 40 JFAB COCCn1c(C)cc(C(=O)COC(=O)[C@@H]2CC(=O)N(CCc3ccc(OC)c(OC)c3)C2)c1C 12950750 YSZKEIIARXYMNP-HXUWFJFHSA-N 486.565 2.586 0 40 JFAB Cc1cc(C(=O)COC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)c(C)n1Cc1cccs1 13068452 MFVPATPZGSGTOK-UHFFFAOYSA-N 451.504 2.644 0 40 JFAB COc1ccc(C[C@@H](NC(C)=O)C(=O)NC2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1OC 13085407 ZRUSECLALPFVAM-OAQYLSRUSA-N 487.984 2.825 0 40 JFAB CCOC(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3cccc4ccccc34)CC2)cc1 13100486 DMAFSYKMDKTNQF-UHFFFAOYSA-N 481.574 2.962 0 40 JFAB O=C(NCc1nnc2ccccn12)N1CCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1 14069239 WVELRJLAWWWPHT-UHFFFAOYSA-N 482.610 2.993 0 40 JFAB C[C@@H](OC(=O)[C@@H]1CC(=O)N(c2ccccc2F)C1)C(=O)N1c2ccccc2NC(=O)C1(C)C 17048709 ZTWKHKXUKXFCIN-HUUCEWRRSA-N 453.470 2.874 0 40 JFAB COc1ccc(OC)c([C@@H]2C(C(N)=O)=C(C)Nc3nc(-c4ccc(OC)c(OC)c4)nn32)c1 17243481 RDINDNIDRIQUCO-HXUWFJFHSA-N 451.483 2.754 0 40 JFAB COc1ccc(OC)c([C@@H]2c3c(oc4cc(OC)ccc4c3=O)C(=O)N2CCN2CCOCC2)c1 20308493 HISKEFOFCUNECV-HSZRJFAPSA-N 480.517 2.696 0 40 JFAB O=C(CN1CCN(CC(=O)Nc2ccccc2Cl)CC1)Nc1ccc(N2CCCC2=O)cc1 22799669 TWSBAIWOEYMQTE-UHFFFAOYSA-N 469.973 2.662 0 40 JFAB O=C(CSc1nc(=O)n(CCN2CCOCC2)c2c1CCC2)Nc1ccc(C(F)(F)F)cc1 22908827 SKDPNTZJRWWYTO-UHFFFAOYSA-N 482.528 2.814 0 40 JFAB COc1cc(N2C[C@H](C(=O)Nc3ccnn3Cc3ccc(C)o3)CC2=O)cc(OC)c1OC 23189143 LENVBXVRTYWYGS-OAHLLOKOSA-N 454.483 2.850 0 40 JFAB O=c1[nH]c(CN2CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)nc2ccccc12 23813635 FRJAPKJBNAKSPT-UHFFFAOYSA-N 453.351 2.736 0 40 JFAB CN(C)S(=O)(=O)c1ccc(OCCN2C(=O)N[C@](C)(c3ccccc3Br)C2=O)cc1 23873106 ZBZXAJBJUKULNU-HXUWFJFHSA-N 496.383 2.545 0 40 JFAB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 23937024 KWBWDTIRQNJUAD-LCJITAHGSA-N 476.602 2.884 0 40 JFAB C[C@@H](C(=O)N(C)C1CCCCC1)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 24829028 MDJGNXMHHNSRLQ-INIZCTEOSA-N 472.449 2.935 0 40 JFAB O=C1CN(C(=O)[C@@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)c2ccccc2N1 26113328 GCENIXIYFMGIQE-QFIPXVFZSA-N 463.515 2.769 0 40 JFAB COC(=O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1I 26533058 JDPMMXSIMRJLPZ-RIYZIHGNSA-N 451.216 2.964 0 40 JFAB C[C@H](C(=O)N1CCc2ccccc21)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 30595443 OELLQNWGTMPKSD-MRXNPFEDSA-N 467.513 2.990 0 40 JFAB COc1ccc(S(=O)(=O)NCc2ccc(-n3ccnc3)cc2)cc1C(=O)N1CCCCC1 30862582 CXVGJZNZGDFQAP-UHFFFAOYSA-N 454.552 2.986 0 40 JFAB CCOC(=O)c1ccc(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)c(C)c1 30868416 YHSVHZGSQZRWJW-SFHVURJKSA-N 452.916 2.991 0 40 JFAB C[C@H](Sc1nnc(-c2cccnc2)n1[C@@H]1CCCC[C@@H]1C)C(=O)N[C@@H]1CCS(=O)(=O)C1 32774413 QWQNCNVCGOHFAD-CWLKWCNXSA-N 463.629 2.875 0 40 JFAB CCOC(=O)c1cc2c(N)c(C(=O)N(Cc3ccco3)[C@@H]3CCS(=O)(=O)C3)sc2nc1C 32932315 JHUFZUYRRXVDSS-CYBMUJFWSA-N 477.564 2.786 0 40 JFAB COCCCNC(=O)CN1CCN(C(=O)c2cn(Cc3ccccc3)nc2-c2cccs2)CC1 35362797 OVPBEOAUOVVWPD-UHFFFAOYSA-N 481.622 2.570 0 40 JFAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)NCCCN3CCOCC3)c2)cc1 44948681 ZDNVKEFLAXZCHU-UHFFFAOYSA-N 451.976 2.901 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCc3cc(C(F)(F)F)ccc32)cc1[C@@]1(C)NC(=O)NC1=O 48311511 UKZSZTWLZODCPB-HXUWFJFHSA-N 483.468 2.910 0 40 JFAB Cc1cccc(-c2csc3c(=O)[nH]c(N4CCC(C(=O)NCCN5CCOCC5)CC4)nc23)c1 49421402 YLSSDHNKRFUGAA-UHFFFAOYSA-N 481.622 2.625 0 40 JFAB O=C1CN(CCCc2ccccc2)[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1 55408703 LAFSGEDVJOTFJJ-VQTJNVASSA-N 463.397 2.896 0 40 JFAB Cn1ncc2c(N3CCN(CC(=O)N(Cc4ccc(F)cc4)C4CCCCC4)CC3)ncnc21 57380614 URELTRUMQLXHHI-UHFFFAOYSA-N 465.577 2.986 0 40 JFAB COc1ccccc1Cn1c(=O)c2sccc2n(CC(=O)NCc2ccc(F)cc2)c1=O 67205548 RWMSHWUJVQIWEM-UHFFFAOYSA-N 453.495 2.737 0 40 JFAB C[C@@H]1CCCCN1S(=O)(=O)c1ccc2c(cnc(=O)n2CC(=O)Nc2ccc(N(C)C)cc2)c1 71772491 LOJJMIJQQLGBNC-QGZVFWFLSA-N 483.594 2.664 0 40 JFAB CCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2cc(S(C)(=O)=O)ccc21 101061400 GIDDSCXCOUIBFN-MRCUWXFGSA-N 481.621 2.508 0 40 JFAB O=c1c(CN2CCN(c3ccc(F)cc3)CC2)coc(O)c1CN1CCN(c2ccccn2)CC1 101373338 YPHDQCYFMWCZJS-UHFFFAOYSA-N 479.556 2.524 0 40 JFAB CCOc1c(Br)cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc1Br 108077710 VDDLJMLAXDPKCO-IZZDOVSWSA-N 462.094 2.676 0 40 JFAB C[C@H]1[C@H](C)CCC[C@H]1NC(=O)CN1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 110521357 SRAOSMPBFFMRKS-JTDSTZFVSA-N 472.449 2.696 0 40 JFAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1ccccc1CN1CCCC1=O 223264804 WHLGVEQHOXDFSQ-JOCHJYFZSA-N 473.595 2.679 0 40 JFAB COC(=O)c1ccc(C)c(S(=O)(=O)N(C)Cc2nc(-c3ccc(OC)c(OC)c3)no2)c1 223617001 AAWWSRCDNRSFHQ-UHFFFAOYSA-N 461.496 2.670 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 224021586 FGXYDMZPGMCIMW-LJQANCHMSA-N 475.611 2.631 0 40 JFAB COc1ccc(S(=O)(=O)NCCOc2ccc(C)c(Cl)c2)cc1N1C(=O)CCC1=O 224188962 CDOWLCQJWKICDY-UHFFFAOYSA-N 452.916 2.668 0 40 JFAB CSc1ccc(S(=O)(=O)NCCOc2ccccc2C)cc1C(=O)N1CCOCC1 224323207 CVKGIANLALGETP-UHFFFAOYSA-N 450.582 2.547 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)Nc1ccc(N2CCN(C)CC2)cc1 224555093 OPTVWRZFDREUPG-UHFFFAOYSA-N 486.638 2.803 0 40 JFAB S=C(NC[C@@H]1CCCO1)Nc1nc(N2CCCC2)cc(N2CCN(c3ccccc3)CC2)n1 225906881 ZHXQUFGGMTXLKG-FQEVSTJZSA-N 467.643 2.869 0 40 JFAB COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@H](C(=O)C(C)(C)C)N1N=Cc3ccccc3[C@@H]21 247859843 VWYSPLKAONQQSG-WOZUAGRISA-N 459.502 2.967 0 40 JFAB Cc1ccc(Oc2ncccc2C(=O)N2C[C@@H]3OCC(=O)N(CCc4ccccc4)[C@H]3C2)cn1 257309647 UBUSIPOATVLWLK-GOTSBHOMSA-N 458.518 2.872 0 40 JFAB CS(=O)(=O)N(CC(=O)NC[C@H]1COc2ccccc2O1)c1ccc(OCc2ccccc2)cc1 260913013 ZKQHSESURDJOLM-QFIPXVFZSA-N 482.558 2.988 0 40 JFAB COc1ccc(OC)c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(OC)c(OC)c3)C2)c1 408561615 UDQNAYMMBIJPFD-OAHLLOKOSA-N 464.540 2.760 0 40 JFAB COCC(=O)N1CCCN(C2CCOCC2)CCN(C(=O)c2cc(C3CC3)[nH]n2)Cc2ccccc21 643565714 LOJJJQHMBPKRQU-UHFFFAOYSA-N 495.624 2.794 0 40 JFAB CCN(Cc1ccncc1)C(=O)[C@@H]1CN(Cc2cccc(OCCO)c2)CC12CCOCC2 2056225157 GHAPEPSCYYVGPK-DEOSSOPVSA-N 453.583 2.730 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OC)c(=O)n2[C@H]1c1cccs1 635030 DFCRYUGDIZNKRZ-GTVARFKMSA-N 470.572 2.877 0 40 JFAB Cc1ccc2c(c1C)NC(=O)[C@@]21N[C@@H](CCC(=O)O)[C@H]2C(=O)N(C3CCCCCC3)C(=O)[C@H]21 2726701 BTLIAYOFFDPVGR-XVIHEJCXSA-N 453.539 2.611 0 40 JFAB biogenic CCOC(=O)[C@@H](C)Sc1nnc(CNS(=O)(=O)c2ccc(Br)cc2)n1CC 3125411 BDKBMDAXWQRBBQ-LLVKDONJSA-N 477.406 2.583 0 40 JFAB CCn1cnc2c1c(=O)n(CC(=O)Nc1ccc(OC(F)(F)F)cc1)c(=O)n2Cc1ccccc1 9128985 RHODDIPQVJDFIE-UHFFFAOYSA-N 487.438 2.965 0 40 JFAB COc1ccccc1OCC(=O)Nc1sc2c(c1C(=O)N[C@H]1CCS(=O)(=O)C1)CC[C@@H](C)C2 9192218 OWWBRMYIFVNSKA-CABCVRRESA-N 492.619 2.816 0 40 JFAB O=C(CN1C(=O)S/C(=C/c2ccc(O)c(I)c2)C1=O)N1CCCC1 9233932 JDTLUFUPZNOXGF-MDWZMJQESA-N 458.277 2.656 0 40 JFAB O=C(CNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)Nc1cccc(F)c1 9485673 BLTDPZVOBSDGQX-CQSZACIVSA-N 453.923 2.635 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2cc(=O)c3ccccc3o2)c1 9630950 QZJJUYXFOCJRIT-UHFFFAOYSA-N 498.605 2.828 0 40 JFAB COc1ccc2[nH]c(S[C@@H](C)C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)nc2c1 9729923 XCGYZKSIVYINTM-AWEZNQCLSA-N 476.580 2.712 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(NC(=O)COc3cccc(Br)c3)CC2)cc1 12766707 CKOKHDSTRXMFKI-UHFFFAOYSA-N 483.384 2.806 0 40 JFAB CCOc1ccc([C@H](CNC(=O)c2cccc(N3C(=O)CCC3=O)c2)N2CCOCC2)cc1OC 12795974 CGZSZYKZMDFPPQ-NRFANRHFSA-N 481.549 2.551 0 40 JFAB Cc1ccc(-c2nnc(CCC(=O)N3C[C@@H](C(=O)N4CCOCC4)Oc4ccccc43)o2)cc1 12875704 JQUPFDPFGRNOTM-NRFANRHFSA-N 462.506 2.631 0 40 JFAB CC1CCN(S(=O)(=O)c2ccc(NC(=O)CN3C(=O)N[C@@](C)(c4ccccc4)C3=O)cc2)CC1 12946245 IYVCCUCRRQQDDA-DEOSSOPVSA-N 484.578 2.513 0 40 JFAB COc1ccccc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1 13030347 IITGPUGMTMIKDA-UHFFFAOYSA-N 458.367 2.947 0 40 JFAB CCn1c(CN(C)CC(=O)Nc2c(C)cccc2C)nc2cc(S(=O)(=O)N(C)C)ccc21 13041790 LRXBCUWTZWDQEQ-UHFFFAOYSA-N 457.600 2.994 0 40 JFAB O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccc2c(c1)OCCO2)NCc1ccccc1 13501612 SBVJLYSABQGBSO-UHFFFAOYSA-N 480.546 2.983 0 40 JFAB COc1ccc([C@@H](c2nnnn2C[C@H]2CCCO2)N2CCN(c3ccccc3F)CC2)cc1 13504453 GEADHIJDGWQAMA-OFNKIYASSA-N 452.534 2.911 0 40 JFAB COCCNC(=O)[C@H](c1ccco1)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21 13508517 MMIDPPLKDXMVFQ-QHCPKHFHSA-N 465.485 2.696 0 40 JFAB COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1S(=O)(=O)N1CCCCC1 14291840 SWAHBKGJGMRHJS-UHFFFAOYSA-N 461.559 2.971 0 40 JFAB COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)CCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1 15979000 ZRKRBWNCENLMJV-OALUTQOASA-N 483.546 2.776 0 40 JFAB COC(=O)c1sc(S(=O)(=O)N(C)CCOc2ccc(Cl)cc2)c(C(=O)OC)c1C 16084544 GQMKUHAOJZPIBH-UHFFFAOYSA-N 461.945 2.983 0 40 JFAB Nc1nnc(SCC(=O)Nc2c(F)cccc2F)n1CC(=O)Nc1c(F)cccc1F 16695249 AGHUQGWPRUQDFB-UHFFFAOYSA-N 454.409 2.786 0 40 JFAB O=C(NCCc1ccco1)C(=O)NC[C@H](c1cccs1)S(=O)(=O)c1ccc(Cl)cc1 17169833 BINJJDOYRQVIHI-GOSISDBHSA-N 466.968 2.985 0 40 JFAB COc1ccc(N(CC(=O)NCCCOC(C)C)S(=O)(=O)c2ccccc2)c(OC)c1 19856026 IZHLIZSDCVGCHZ-UHFFFAOYSA-N 450.557 2.830 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1 19930740 YMMKTESPOZUFFU-UHFFFAOYSA-N 462.524 2.502 0 40 JFAB COc1ccc(NC(=O)N(CCN2CCOCC2)Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)cc1 20109235 JWEZTCOJQUVNLT-UHFFFAOYSA-N 496.564 2.920 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)O[C@@H](C)C(=O)Nc3ccccc3F)c2c1 22506083 PEUDTJKMCMNWEM-AWEZNQCLSA-N 489.525 2.882 0 40 JFAB O=C(NCCNS(=O)(=O)c1cccc(Cl)c1)c1occc1CS(=O)(=O)c1ccccc1 23131670 CXANALWHEQHXMO-UHFFFAOYSA-N 482.967 2.615 0 40 JFAB COc1cccc(CNC(=O)CSc2nnc3n(C[C@H]4CCCO4)c(=O)c4sccc4n23)c1 35532530 JWVVVRLKNHUYIJ-MRXNPFEDSA-N 485.591 2.702 0 40 JFAB COc1ccc(CCNC(=O)C(=O)Nc2ccc3c(c2)nc(C(F)(F)F)n3C)cc1OC 40268096 FCKWYJNNGMLYNG-UHFFFAOYSA-N 450.417 2.907 0 40 JFAB CCc1nnc(NC(=O)[C@@H](C)Sc2nnc([C@@H](C)NC(=O)c3ccccc3F)n2C)s1 48513915 DBZJGTBXGSEBIO-GHMZBOCLSA-N 463.564 2.978 0 40 JFAB COC(=O)C1=C(CN2CCN(c3cccc(C)c3)CC2)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1 57414482 HZJOIYDUHNPBAX-DEOSSOPVSA-N 480.565 2.615 0 40 JFAB CCOc1ccc([C@@H]2NC(=O)NC(CN3CCN(c4ccc(F)cc4)CC3)=C2C(=O)OC)cc1 57415416 XRRUPFKXEHEYMX-QHCPKHFHSA-N 468.529 2.828 0 40 JFAB CCOC(=O)[C@H]1Sc2[nH]c(=O)sc2[C@H](c2ccc(C(=O)OC)cc2)[C@H]1C(=O)OCC 96318860 WULIHEMIPMNPHO-NFAWXSAZSA-N 451.522 2.572 0 40 JFAB Cn1ncc2c1ncn1nc(C34C[C@H]5C[C@H](C3)CC(n3nnc(-c6ccccc6)n3)(C5)C4)nc21 102647097 VRWICNFCUIARMG-FNZWZJOASA-N 452.526 2.912 0 40 JFAB O=C1[C@H]2CCCC[C@H]2C(=O)N1CN1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1 102991290 HKYKKJDJWISTLE-GASCZTMLSA-N 493.935 2.798 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 222428068 MWLDWDCLVNEYPZ-GOSISDBHSA-N 463.575 2.844 0 40 JFAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 222843369 UXDKUIHIAYOQMQ-HNNXBMFYSA-N 491.997 2.817 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 222866144 OQDAHOOFXVFYMP-LJQANCHMSA-N 475.611 2.713 0 40 JFAB COCCn1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)c1C 223180977 HYGNQCNXGZWWCY-DHIUTWEWSA-N 457.644 2.841 0 40 JFAB CC(C)CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)CN(C)S(C)(=O)=O 223332404 UBBDVTIYTWFCHN-HSZRJFAPSA-N 459.612 2.810 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 223786126 HAIFVBNOACEOSV-OAHLLOKOSA-N 469.966 2.799 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 223880210 WPYPHVCSQISWPB-KRWDZBQOSA-N 489.569 2.694 0 40 JFAB CN(C)S(=O)(=O)c1ccc(OCCNC(=O)COc2ccc(Cl)cc2Br)cc1 224234140 VPDAMACFFZALIL-UHFFFAOYSA-N 491.791 2.927 0 40 JFAB Cc1ccccc1-c1noc(CNC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)n1 224322306 ZESHHNMXZBPNOI-UHFFFAOYSA-N 486.550 2.679 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 224528220 HBFRWNCBKNZZJS-NRFANRHFSA-N 475.611 2.713 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 224531120 ARDYQBQTKRUDAH-NRFANRHFSA-N 479.574 2.544 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 225436688 KLZSRPWNMIFTCJ-GOSISDBHSA-N 463.575 2.844 0 40 JFAB COc1ccc(CCN2C(=O)[C@H](CCC(=O)NC[C@H]3CCCN4CCCC[C@H]34)N=C2O)cc1 252523059 BTHXAPUXVRAWKI-BAGYTPMASA-N 456.587 2.523 0 40 JFAB COc1ccc(OC)c(S(=O)(=O)N2CCC(COc3ccc(F)cc3)(CC(N)=O)CC2)c1 257249852 JJZXBNVIPJXQQH-UHFFFAOYSA-N 466.531 2.568 0 40 JFAB CN(Cc1ccc(OCCOCCO)cc1)C[C@H](O)Cn1c(C(F)(F)F)nc2ccccc21 257316788 VGZJXQFHXSKBBB-SFHVURJKSA-N 467.488 2.936 0 40 JFAB CCCNS(=O)(=O)c1ccc(OCC(=O)NCCc2ccc(OC)c(OC)c2)c(Cl)c1 408558485 RMKXMAZBCHNEPI-UHFFFAOYSA-N 470.975 2.783 0 40 JFAB Cc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NC[C@H]4CCCO4)CC3=O)cc2)cc1 408614548 DNBYFEHWVLELLM-XMSQKQJNSA-N 451.523 2.661 0 40 JFAB CCOc1ccc(N([C@@H](C)C(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)S(C)(=O)=O)cc1 408614695 GNABFRYCSULBGA-AWEZNQCLSA-N 480.539 2.682 0 40 JFAB CCOC(=O)COc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1OCC 409018273 SVNGBIZKSZKJDP-XDHOZWIPSA-N 481.505 2.867 0 40 JFAB CCOc1ccc(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)S(C)(=O)=O)cc1 409319741 LFAFFWBZVQGROA-KRWDZBQOSA-N 495.623 2.663 0 40 JFAB NC(=O)C[C@H]1CN(C(=O)COc2cccc(Cl)c2Cl)C[C@H]1OC(=O)c1ccccc1 643586741 AKTYHQWBYDGCLL-WMLDXEAASA-N 451.306 2.932 0 40 JFAB CCNC(=S)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 891405 YTUUXGINLWECIS-UHFFFAOYSA-N 453.520 2.925 0 40 JFAB O=C(CSc1nnc2n(CC(=O)N3CCCC3)c3ccccc3n12)Nc1ccc2c(c1)OCCO2 1325753 PPGDQGXJLGQRMN-UHFFFAOYSA-N 492.561 2.808 0 40 JFAB COc1cccc(OC)c1C(=O)N1CCC[C@H](c2nc3c(nnn3Cc3ccc(C)cc3)c(=O)[nH]2)C1 1334262 JYENWYMAVPUZMH-SFHVURJKSA-N 488.548 2.908 0 40 JFAB CN(C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C[C@@H]1CCCO1)[C@H]1CCS(=O)(=O)C1 2620009 UHIACCARCKAQEZ-IRXDYDNUSA-N 485.031 2.515 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(-n2c(N)c(C(=O)OC)c3nc4ccccc4nc32)cc1 3313550 BNNZWLWXSHEHBY-UHFFFAOYSA-N 453.524 2.973 0 40 JFAB COc1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NC(=S)Nc4cc(OC)cc(OC)c4)CO[C@H]23)cc1 4147425 FXNZIBAVTIVLAG-DOIPELPJSA-N 489.550 2.782 0 40 JFAB biogenic,in-vitro CCOc1cc([C@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@@H]2C(=O)c2ccc(OC)cc2)ccc1O 4388726 KGUWKAPJHDUIMD-QKLQHJQFSA-N 454.401 2.903 0 40 JFAB NS(=O)(=O)c1cccc(NC(=O)COC(=O)c2cc(Br)c(Br)s2)c1 9127339 PIRQLFJYACGWPC-UHFFFAOYSA-N 498.174 2.716 0 40 JFAB CCOc1ccc(NC(=O)c2ccc(NC(=O)CN3C(=O)N[C@](C)(C4CC4)C3=O)cc2)cc1 9155954 QRCNYXXZTWOVFX-XMMPIXPASA-N 450.495 2.997 0 40 JFAB Cc1cc(=O)c(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)nn1-c1ccccc1F 9607340 CLBOVLXMTUOUGT-UHFFFAOYSA-N 456.499 2.717 0 40 JFAB Cc1ccccc1Nc1nc(N)nc(COC(=O)CN2C(=O)N[C@]3(C[C@H](C)CC(C)(C)C3)C2=O)n1 9633098 OPOXNEFYNLQSHL-SHACYNPGSA-N 481.557 2.686 0 40 JFAB COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)cc1OC 9668698 VRDVHFQOCHEZEE-UHFFFAOYSA-N 476.595 2.862 0 40 JFAB CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12 9716993 GUHZQANZXULVLE-UHFFFAOYSA-N 497.555 2.933 0 40 JFAB CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1ccc(S(=O)(=O)C(F)F)cc1 9813294 PCEABHZACJKIDP-UHFFFAOYSA-N 454.451 2.555 0 40 JFAB CCNS(=O)(=O)c1ccc(C(=O)O[C@@H]2CCCCN(C(=O)c3ccc(F)cc3)C2=O)cc1 10911026 NSUKJYFJBGDCRY-LJQANCHMSA-N 462.499 2.502 0 40 JFAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(CCCO)C(=O)Cn2nnc(-c3ccc(C)o3)n2)cc1 12701921 KEGZAFLXZCVWFU-HSZRJFAPSA-N 480.569 2.561 0 40 JFAB COc1cc2c(cc1/C=C/C(=O)N1CCN(C(=O)[C@H]3COc4ccccc4O3)CC1)O[C@H](C)C2 12727580 YVAQUCFWKODKPW-NSSGLQEBSA-N 464.518 2.543 0 40 JFAB O=C(c1ccc(F)cc1)N1CCC(C(=O)N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)CC1 12878697 HPHZOGBAFIFEAO-UHFFFAOYSA-N 493.988 2.864 0 40 JFAB C[C@@H](C(=O)N(C)Cc1cccc(F)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 12893786 ACEKUGCBGSEOQQ-SFHVURJKSA-N 459.587 2.668 0 40 JFAB COc1ccc(C)cc1-n1nnnc1SCC(=O)N1CCN(Cc2cccc(C)c2)CC1 12895680 BRVGQGREJFSQFP-UHFFFAOYSA-N 452.584 2.724 0 40 JFAB Cc1nn(CC(C)C)c(C)c1CC(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 12932631 CWFKZYYKIKMCTK-UHFFFAOYSA-N 453.008 2.885 0 40 JFAB Cc1sc2nc(CS[C@H](C)C(=O)N(CC(C)C)[C@H]3CCS(=O)(=O)C3)[nH]c(=O)c2c1C 13016312 PJFWPVGCDJTTRC-CABCVRRESA-N 471.670 2.895 0 40 JFAB COc1cc(OC)cc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c1 13041595 HHXCHWKMFIXHLA-UHFFFAOYSA-N 475.567 2.577 0 40 JFAB CC[C@@H](C)N1C(=O)[C@@H]2[C@H](CCSC)N[C@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O 13572605 HCIOYYUACOXVCD-CVCAGPEBSA-N 466.401 2.721 0 40 JFAB COc1cc2c(cc1OC)CN(C(=O)CN1CCC(C(=O)Nc3ccc4c(c3)OCO4)CC1)CC2 14022869 CACLTDBUOWYEFQ-UHFFFAOYSA-N 481.549 2.668 0 40 JFAB CSCC[C@H](NS(=O)(=O)c1ccccc1F)C(=O)NCc1ccc(N2CCCC2=O)cc1 14198610 DPBYLEXMRVPPPC-IBGZPJMESA-N 479.599 2.669 0 40 JFAB CCCCn1c(N)c(N(CCC(C)C)C(=O)CCCc2nc3ccccc3c(=O)[nH]2)c(=O)[nH]c1=O 14623393 HZORSDZMQDQWRZ-UHFFFAOYSA-N 482.585 2.557 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(C(=O)OCC)cc3)c(=O)n2[C@@H]1c1ccccc1 15932205 XTLQMSRGFLFVKJ-MNJKBJKMSA-N 491.569 2.996 0 40 JFAB CSCC[C@@H]1N[C@@]2(C(=O)Nc3ccc(Br)cc32)[C@@H]2C(=O)N(C(C)(C)C)C(=O)[C@H]12 16025148 QLMIIQZZDXGISD-LDNFRZNASA-N 466.401 2.721 0 40 JFAB COc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc(OC)cc3OC)nc2O)cc1 16954602 CPDIMVNXEZDFIW-UHFFFAOYSA-N 491.547 2.772 0 40 JFAB CCOC(=O)c1c(NC(=O)COC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)sc(CC)c1C 17192097 WVVHLMIBKWHNRS-UHFFFAOYSA-N 494.591 2.913 0 40 JFAB Cc1c(-n2nnnc2S[C@@H](C(=O)N2CCCC2)c2ccccc2)c(=O)n(-c2ccccc2)n1C 18379603 ZTWHGIFLVGQQCA-OAQYLSRUSA-N 475.578 2.916 0 40 JFAB COc1ccc(CNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3F)CC2)c(OC)c1OC 20034941 VJCLDFSRDLGONP-UHFFFAOYSA-N 480.558 2.710 0 40 JFAB COc1cc(CNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)ccc1OC(C)C 20244373 SDPNPAJBRHSOCP-UHFFFAOYSA-N 453.536 2.551 0 40 JFAB Cc1cccc(N2CCN(C(=O)[C@H]3CN(S(C)(=O)=O)c4cc(Cl)ccc4O3)CC2)c1C 20456482 QWDAVWLCCSQBEW-OAQYLSRUSA-N 463.987 2.833 0 40 JFAB C[C@@H]1[C@@H](NC(=O)c2cncnc2)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3ccco3)[C@H](O)[C@@H]12 20467241 BRODIQDILIETNE-JCVUJBFDSA-N 454.571 2.944 0 40 JFAB biogenic,in-vitro Cc1ccc(S(=O)(=O)N(C)CC(=O)O[C@H](C)C(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc1 21581235 XUGOWHWZQHNXOX-SNVBAGLBSA-N 480.411 2.881 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCC3(N4CCOCC4)CCCCC3)CC2)c(C)c1 23538068 AXVXNKNGKYBUOV-UHFFFAOYSA-N 477.671 2.855 0 40 JFAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CN2CCN(S(=O)(=O)c3cccs3)CC2)C1=O 23967738 FVXDARZFODYPDV-HSZRJFAPSA-N 484.603 2.632 0 40 JFAB CSc1nc2nc(C)c(CC(=O)OCc3cc(=O)n4c(n3)sc3ccccc34)c(C)n2n1 24863922 ITFAYUIUEWXIGS-UHFFFAOYSA-N 466.548 2.972 0 40 JFAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCc4sccc4[C@H]3C3CC3)CC2)cc1 25052880 QRLCRFXIHIEHNI-XMMPIXPASA-N 487.647 2.793 0 40 JFAB CCOC(=O)c1ccc(S(=O)(=O)N2CCNC(=O)[C@H]2c2c(C)nn(-c3ccccc3)c2C)cc1 32738639 LYRUHCNPQHAYJB-JOCHJYFZSA-N 482.562 2.528 0 40 JFAB Cc1ccc(-c2cc(NC(=O)CN3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)on2)cc1 36437837 ZGJFFYBWRTVRHG-JOCHJYFZSA-N 462.506 2.573 0 40 JFAB CCOc1ccccc1N1CCN(S(=O)(=O)c2nn(CC)cc2C(=O)N2CCC(C)CC2)CC1 67336976 FRDAJSRITGLFRV-UHFFFAOYSA-N 489.642 2.685 0 40 JFAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 222557346 ZJCIZPDXICGNTG-XMMPIXPASA-N 497.592 2.978 0 40 JFAB Cc1cc(C)cc(OCCNC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c1 224104470 QRXRZRHSQVJGBW-UHFFFAOYSA-N 462.568 2.816 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)N[C@H](C)c1ccc(F)cc1 224483012 RQVSYZXNVQHIRJ-MRXNPFEDSA-N 450.532 2.665 0 40 JFAB COC(=O)[C@H]1CN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c2ccccc2O1 226077764 RXIHPFZLGOYRJC-FOIQADDNSA-N 478.954 2.708 0 40 JFAB Cc1cc(NC(=O)[C@H]2[C@@H]3C(=O)N([C@@H](C(=O)NC4CCCC4)c4ccc(F)cc4)C[C@@]34C=C[C@H]2O4)no1 227208190 YGGQLDKANGSLLH-PCWPNSFOSA-N 494.523 2.643 0 40 JFAB Cc1ccc2nc(O)c(CN(CCCO)[C@@H](c3nnnn3C[C@H]3CCCO3)C(C)C)cc2c1 253500404 KJZBLCAHNHMBSH-IFMALSPDSA-N 454.575 2.996 0 40 JFAB CC(=O)N1CCN(C(=O)c2ccc(-n3cccn3)nc2)C[C@@H](Cc2cccc3ncccc23)C1 257224749 FDFAWMRHMLORNZ-FQEVSTJZSA-N 454.534 2.979 0 40 JFAB COc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(Cl)c1OCc1cccc(C(=O)O)c1 408595368 WLODRSUHBHYCMP-VIZOYTHASA-N 460.826 2.603 0 40 JFAB COc1ccc(CCNS(=O)(=O)c2ccc(O[C@@H](C)C(=O)NCC(C)C)cc2)cc1OC 408601792 HKQCMOWUHFTCHY-KRWDZBQOSA-N 464.584 2.764 0 40 JFAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)cc1C 408616914 BNVDAGQFTGARNF-AWEZNQCLSA-N 480.539 2.503 0 40 JFAB O=C(NCc1ccc(S(=O)(=O)N2CCCC2)cc1)C(=O)Nc1cccc(C(F)(F)F)c1 408712977 DWZNIBKZCJPNKD-UHFFFAOYSA-N 455.458 2.745 0 40 JFAB O=C(c1c2c(nn1[C@H]1CCS(=O)(=O)C1)CCC2)N1CCC[C@@H](c2nc3ccccc3o2)C1 585188730 MDIOOFHPFMASPB-CVEARBPZSA-N 454.552 2.892 0 40 JFAB COCC(=O)N1CCN(C[C@]2(O)CC[C@@H](C(C)(C)C)CC2)C[C@@](O)(COc2cc(F)cc(F)c2)C1 585287363 NIQVCHLWLDAQLU-YZYNAAERSA-N 498.611 2.833 0 40 JFAB O=C(N[C@@H](Cc1ccc(O)cc1P(=O)(O)O)C(=O)O)OCC1c2ccccc2-c2ccccc21 604939936 AITUBAUDGONXPY-NRFANRHFSA-N 483.413 2.730 0 40 JFAB CC(C)N1CCCN(S(C)(=O)=O)c2cc(Cl)ccc2CN(C(=O)CCCn2cncn2)CC1 2037895367 SCJXHPSYWSRFTO-UHFFFAOYSA-N 497.065 2.621 0 40 JFAB O=C(Nc1cccc(Cl)c1)N1CC2(C1)CS(=O)(=O)[C@@H](Cn1cnc3ccccc31)CO2 2332243008 BUODJDJMVKXGPP-KRWDZBQOSA-N 460.943 2.790 0 40 JFAB COc1c2c(cc3c1[C@H](c1c(O)n(-c4ccc(C)c(C)c4)c(O)nc1=O)N(C)CC3)OCO2 1318109 QRLXTXLTQAOOBH-LJQANCHMSA-N 451.479 2.575 0 40 JFAB biogenic O=C(Nc1cccc(C(=O)Nc2ccc(C3=NCCN3)cc2)c1)c1ccc(C2=NCCN2)cc1 1691656 PFGQCHVEBFCZAJ-UHFFFAOYSA-N 452.518 2.891 0 40 JFAB NS(=O)(=O)c1ccc(NC(=O)CSc2ncnc3c2cnn3-c2ccc(Cl)cc2)cc1 2447674 ZEBICVZNRXZZGI-UHFFFAOYSA-N 474.955 2.847 0 40 JFAB O=C(CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)NCCN1C(=O)CSC1=O 2644521 ZHNBLQNFZCOUOQ-UHFFFAOYSA-N 497.558 2.567 0 40 JFAB COc1cc(OC)c(C(=O)COC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c(OC)c1 3278836 MNUKTFWDPGROBW-UHFFFAOYSA-N 483.564 2.601 0 40 JFAB O=C(CSc1nnc(-c2ccccc2F)n1CCc1ccccc1)N[C@@H]1CCS(=O)(=O)C1 3531188 GTHQEGWENILNGJ-QGZVFWFLSA-N 474.583 2.722 0 40 JFAB COc1ccc2cc([C@H](c3nnnn3C[C@H]3CCCO3)N3CCc4ccccc43)c(=O)[nH]c2c1 6176885 VKBLGFUVFAIWBN-AUSIDOKSSA-N 458.522 2.854 0 40 JFAB CCC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)c1snc(C(N)=O)c1N 6501272 LRYIBPCXMDZFNX-OAHLLOKOSA-N 461.588 2.559 0 40 JFAB COc1ccc(CCNC(=O)C(=O)NC[C@@H](c2cccs2)S(=O)(=O)c2cccs2)cc1 8601456 SEVIEHWCFHRCME-SFHVURJKSA-N 478.617 2.808 0 40 JFAB COc1ccc(C)cc1N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)CC1=O 9223383 XJAAMPFQBLZIBV-MRXNPFEDSA-N 481.534 2.586 0 40 JFAB CCS(=O)(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)C[C@@H]1c1ccc(OC)c(OC)c1 9382455 QLVYQILIZNRWGE-GOSISDBHSA-N 467.569 2.576 0 40 JFAB CCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)cc1 9491108 ZGCWRACFFGNTDA-UHFFFAOYSA-N 462.524 2.689 0 40 JFAB COc1cc(OC)cc(C(=O)NN2C[C@@H](C(=O)OCC(=O)c3ccc(Cl)cc3Cl)CC2=O)c1 9591499 BKEOOPPSOYKLKM-ZDUSSCGKSA-N 495.315 2.930 0 40 JFAB C[C@H](CCc1ccccc1)NS(=O)(=O)c1ccc(Cl)c(C(=O)N[C@]2(C)CCS(=O)(=O)C2)c1 9670664 UGDUVIZVLHAYSJ-OPAMFIHVSA-N 499.054 2.947 0 40 JFAB COc1ccccc1OCC(=O)N1CCN(c2ncnc3c2nnn3-c2ccc(Cl)cc2)CC1 9849852 BYLBDMJITSXRAS-UHFFFAOYSA-N 479.928 2.600 0 40 JFAB CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1cc(Cl)c(OCC(N)=O)c(OC)c1 10227146 GFKBCWNCQQHCOU-UHFFFAOYSA-N 479.320 2.765 0 40 JFAB COc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3cccc(Cl)c3)c(=O)[nH]2)cc1 10272745 LNZVMOXIPGUUOS-UHFFFAOYSA-N 465.940 2.996 0 40 JFAB O=C(COC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)c1ccc2c(c1)OCO2 11052920 HRPADNSCVOJKRW-UHFFFAOYSA-N 477.399 2.514 0 40 JFAB CCN(CC)c1ccc(NS(=O)(=O)c2ccc(N3C(=O)[C@@H](C)CS3(=O)=O)cc2)cc1 11858238 MBZYCCBZMMULFN-HNNXBMFYSA-N 451.570 2.646 0 40 JFAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3nn(-c4ccc(F)cc4)ccc3=O)cc2)n1 11914431 QEAAZALFCWPMOX-UHFFFAOYSA-N 494.508 2.832 0 40 JFAB CN(C)Cc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)cc1 12782339 QFYGRMZLEUGPJH-UHFFFAOYSA-N 455.624 2.954 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSCCc1ccccc1 12799642 APUDHHUVLAWVIJ-UHFFFAOYSA-N 450.582 2.631 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@@H]1CS[C@@]2(C)CCC(=O)N12 12862154 RJCGIJCDJYXEAU-UWJYYQICSA-N 467.613 2.652 0 40 JFAB CCn1cc(C(=O)N[C@@H](CC(C)C)C(=O)NCCc2ccco2)c(=O)c2cc3c(cc21)OCO3 12895313 QVVRHGYXBWAHKR-IBGZPJMESA-N 467.522 2.847 0 40 JFAB biogenic COc1ccc(CC(=O)Oc2ccc(Br)cc2F)cc1S(=O)(=O)N1CCOCC1 12920306 RNUSMSARONIBCU-UHFFFAOYSA-N 488.331 2.766 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)CC2)c1 12997008 WOJDEIYBNFSGSN-SFHVURJKSA-N 459.568 2.852 0 40 JFAB COc1ccc2c(c1)CCC[C@@]21NC(=O)N([C@@H](C)C(=O)Nc2ccc3c(c2)OCCO3)C1=O 13164975 SVDGNMXCEVDRDO-LFPIHBKWSA-N 451.479 2.577 0 40 JFAB Cc1ccc(N(CC(=O)NCCN2CCOCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1C 13847202 GJUTXBIAHHEADG-UHFFFAOYSA-N 466.003 2.601 0 40 JFAB CCOC(=O)C1=C(COC(=O)[C@@H]2CC(=O)N(c3ccc(C)cc3)C2)NC(=O)N[C@@H]1c1ccccc1 14128924 ABKCBNGKPUYSLO-WZONZLPQSA-N 477.517 2.762 0 40 JFAB COc1cc(CNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc(OC)c1OC 15137358 CQKNLWHZIIUXRT-INIZCTEOSA-N 466.531 2.569 0 40 JFAB CC(C)NC(=O)CCCCn1c(=O)c2ccccc2n(CC(=O)NCCc2ccc(Cl)cc2)c1=O 16840229 NXQRHYFQSFKFPX-UHFFFAOYSA-N 499.011 2.870 0 40 JFAB CCOC(=O)c1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(C)cc3)c(=O)c3ncccc32)cc1 17306556 XBUQNNJDURYAHZ-UHFFFAOYSA-N 472.501 2.730 0 40 JFAB CCOC(=O)c1ccc2c(c1)nc(SCC(=O)NC[C@@H]1CN(CC(C)C)CCO1)n2CC 18342776 ZPRUFVZBXSZOOP-GOSISDBHSA-N 462.616 2.798 0 40 JFAB COc1ccc(Cn2nnnc2[C@H](c2cc3ccc(C)c(C)c3[nH]c2=O)N2CCN(C)CC2)cc1 19941505 OXHYMFFEQJDPHH-DEOSSOPVSA-N 473.581 2.525 0 40 JFAB COc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c(OC)c1OC 20452457 DOKPTLQWSRVYIS-WUXMJOGZSA-N 470.507 2.955 0 40 JFAB CCOC(=O)c1ccc(NC(=O)COc2ccc(CN(C)S(C)(=O)=O)cc2)cc1Cl 20483185 VJYSHIHHEMYKSU-UHFFFAOYSA-N 454.932 2.926 0 40 JFAB CCCCCN(C(=O)C1CCN(c2ccc3nnnn3n2)CC1)c1nc(C)c(C(=O)OCC)s1 22968104 AYHQIKNNGDQHFT-UHFFFAOYSA-N 486.602 2.901 0 40 JFAB COC(=O)c1cn(CC(=O)N2CCN(CCOc3ccc(OC)cc3)CC2)c2ccccc12 23641290 XSEGFIFFEUYZGN-UHFFFAOYSA-N 451.523 2.660 0 40 JFAB O=C(CN1C(=O)C(=O)N(Cc2ccccc2)C1=O)Nc1ccccc1C(=O)NCc1ccccc1 25046674 NJMSSPOBPXGGIX-UHFFFAOYSA-N 470.485 2.546 0 40 JFAB C[C@@H](NC(=O)c1ccccc1)C(=O)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 30996321 LXJYTCUNNPJFIJ-CQSZACIVSA-N 470.378 2.645 0 40 JFAB CC[C@@H](C)N(C(=O)CN1C(=O)N[C@](C)(c2ccc(C(C)(C)C)cc2)C1=O)[C@H]1CCS(=O)(=O)C1 34896203 GCGXDDSCSZNIEQ-LNZPYGSCSA-N 477.627 2.565 0 40 JFAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Br)c(OCC#N)c(OC)c3)C2=O)o1 35060342 NZNDVPKRXHJBNR-ZSOIEALJSA-N 490.266 2.833 0 40 JFAB Cc1noc(C)c1CN1CCN([C@@H](C(=O)O)c2c[nH]c3cc(NC(=O)CCC(=O)O)ccc23)CC1 36357955 LTABFDDCINVQES-HSZRJFAPSA-N 483.525 2.520 0 40 JFAB COC(=O)CC[C@@H](NC(=O)N1CCc2nc[nH]c2[C@H]1c1cccc(Cl)c1Cl)C(=O)OC 36569703 LMOIXKZXKSJUCB-RDTXWAMCSA-N 469.325 2.868 0 40 JFAB CS(=O)(=O)N1CCC(C(=O)Nc2c(C(N)=O)sc3nc(C(F)F)cc(C4CC4)c23)CC1 36611154 OKYUZONPCIXTIA-UHFFFAOYSA-N 472.539 2.820 0 40 JFAB CCN1CCN(c2ccc(F)cc2[C@@H](C)NC(=O)CCn2cnc3ccccc3c2=O)CC1 60331344 XQWBFLHWORRQFN-GOSISDBHSA-N 451.546 2.945 0 40 JFAB CCn1cc(C(=O)NCCCOC(C)C)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1 67338596 CZYARXBWZHRDNO-UHFFFAOYSA-N 491.658 2.576 0 40 JFAB Nc1ncccc1C(=O)Nc1ncccc1C(=O)N[C@H]1CCCc2nc(-c3cccnc3)ncc21 71196028 ASDBJAKSYFEFJH-FQEVSTJZSA-N 466.505 2.971 0 40 JFAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C 222660673 TVMDRTAJHDJGEL-GOSISDBHSA-N 492.617 2.771 0 40 JFAB COc1ccc(N(CCCC(=O)N[C@@H](C)COc2ccccc2OC)S(C)(=O)=O)cc1 222972549 LCEWUUBJNGJYCA-KRWDZBQOSA-N 450.557 2.834 0 40 JFAB COc1ccc(-c2noc(CN(C)C(=O)CN(Cc3ccccc3Cl)S(C)(=O)=O)n2)cc1 223318279 QKYIOSXBEHILDP-UHFFFAOYSA-N 478.958 2.819 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C 223717843 SINBMLWYCASJMM-INIZCTEOSA-N 499.008 2.645 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 224251416 ZGSUDWVFMJFKRG-JOCHJYFZSA-N 474.627 2.551 0 40 JFAB CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 224608673 NDOVMBFHVMUOSO-FQEVSTJZSA-N 463.575 2.578 0 40 JFAB CC(=O)N1CCc2cc([C@H](O)CN3[C@H]4CC[C@H]3CC(O)(c3ccc5c(c3)OCO5)C4)ccc21 247948925 PYGZACYHCWQSAK-QNWVGRARSA-N 450.535 2.872 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(c4ccccc4F)CC3)C2)cc1 408555945 BJJRLDPTJPARJW-LJQANCHMSA-N 475.586 2.974 0 40 JFAB O=C(CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1)NCCN1CCOCC1 408616831 CGPUTWZALBSSNA-UHFFFAOYSA-N 472.394 2.637 0 40 JFAB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3cccc(OC)c3O)c2=O)=N1 409042570 YJZVYACWZGVLMR-ITICKHJUSA-N 450.516 2.513 0 40 JFAB COC(=O)c1cccc(NC(=O)CN(c2ccccc2Br)S(C)(=O)=O)c1C 409267381 UHPIGSIWWRCNHE-UHFFFAOYSA-N 455.330 2.949 0 40 JFAB CNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12 524732068 VXIBVKLAZXVRSJ-RPLLCQBOSA-N 494.551 2.891 0 40 JFAB biogenic COCCNC(=O)[C@H]1C[C@@H](NCc2ccccc2F)[C@H](c2cnc(-c3ccccc3)[nH]2)[C@@H]1O 2332241884 AWRWGDLDEZPDLB-CVNLYIMZSA-N 452.530 2.601 0 40 JFAB Cn1c(CCNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1 633905 ZNSZUHYJOUYRLJ-UHFFFAOYSA-N 499.040 2.882 0 40 JFAB CCOC(=O)Cn1nnnc1CN(CCc1ccccc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 927069 UKLSWGSHBLEHSG-UHFFFAOYSA-N 474.565 2.939 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)c(OCC)c3)c(=O)n2[C@H]1c1ccccc1 1198447 PHMKTKOLKYTNRM-FGGAIWKESA-N 464.543 2.903 0 40 JFAB COc1ccc(S(=O)(=O)N(Cc2cc3cc(C)c(C)cc3[nH]c2=O)C[C@H]2COCCO2)cc1 1335233 KWSNNNCRWNJJFN-NRFANRHFSA-N 472.563 2.760 0 40 JFAB O=C(CSc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1)NCc1ccc2c(c1)OCO2 3444999 JZQBYBFYKNHICU-INIZCTEOSA-N 453.520 2.713 0 40 JFAB Cn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)nc2ccccc21 6095219 XMAILYANLUAIRD-UHFFFAOYSA-N 465.000 2.852 0 40 JFAB O=S(=O)(c1ccc(F)cc1)N1CCC[C@@H](c2nc(O)c3nnn(Cc4ccccc4)c3n2)C1 6161945 VWHBBYLHMDDKQP-MRXNPFEDSA-N 468.514 2.683 0 40 JFAB CCc1ccc(N2C[C@H](C(=O)Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)CC2=O)cc1 8687332 QECMXCRSTCIXAS-LJQANCHMSA-N 471.579 2.570 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCc2cc(Cl)c3c(c2)OCCCO3)cc1 8881045 QXFYIFNXYUEIJR-UHFFFAOYSA-N 482.942 2.824 0 40 JFAB O=C1CN(C(=O)COC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)c2ccccc2N1 8949501 QSHARSPWTIIIEN-UHFFFAOYSA-N 468.469 2.587 0 40 JFAB CCCNS(=O)(=O)c1cccc(C(=O)O[C@@H](C)C(=O)c2[nH]c(C)c(C(=O)OC)c2C)c1 9217757 WPLMZQDIKYXVBI-AWEZNQCLSA-N 450.513 2.535 0 40 JFAB CC[C@@H](C)[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N1CCN(c2ccc(F)cc2)CC1 9338664 PGQWLMFOCLVXCC-IIBYNOLFSA-N 458.559 2.628 0 40 JFAB CC(=O)OC(OC(C)=O)[C@]12C=C[C@H](O1)[C@H]1C(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C(=O)[C@@H]12 9356245 XVLQOVRSYDPPQA-NRTGNBEESA-N 473.787 2.624 0 40 JFAB CS(=O)(=O)c1ccccc1NC(=O)CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O 9386419 PMNFBESTWTUNQZ-UHFFFAOYSA-N 491.569 2.805 0 40 JFAB C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)OCC(=O)Nc3ccccc3OC(F)F)c2)C[C@@H](C)O1 9403177 XNVMDZKXPNSBJC-HUUCEWRRSA-N 498.504 2.881 0 40 JFAB CCn1c(COC(=O)CCc2ccc(OC)c(OC)c2)nc2cc(S(=O)(=O)N(C)C)ccc21 9466905 MGTKWORKMHKRRI-UHFFFAOYSA-N 475.567 3.000 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nnc(-c4cccnc4)n3C3CC3)CC2)cc1 9512168 GEBNJJKDOCHDAX-UHFFFAOYSA-N 498.634 2.609 0 40 JFAB CCN(C(=O)CSc1nnc(-c2ccccc2Br)o1)[C@H]1CCS(=O)(=O)C1 9544538 YMXJJWPSUMBPLI-NSHDSACASA-N 460.375 2.627 0 40 JFAB CCOc1c(CC)cnc2c1c(=O)n(CC(=O)Nc1ccc(C(F)(F)F)cc1)c(=O)n2C 9571743 IWHQPPCDNPJEDK-UHFFFAOYSA-N 450.417 2.714 0 40 JFAB COc1ccc(/C=C/C(=O)N[C@@H](C)C(=O)OCc2cc(=O)n3cc(Br)ccc3n2)cc1 9634168 ALVQHMNMQKPREX-SEIPJRMCSA-N 486.322 2.727 0 40 JFAB CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OS(=O)(=O)c1cc(C)c(C)cc1OC 9761725 LRSVKIVVSTUEIR-UHFFFAOYSA-N 458.492 2.802 0 40 JFAB COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)cc1 9781755 FIBVUAPYPOCASN-QHCPKHFHSA-N 483.590 2.786 0 40 JFAB O=C(CSc1nccn1Cc1ccccc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 9797631 MVNNWDHREUYFTD-UHFFFAOYSA-N 472.592 2.683 0 40 JFAB Cc1cccc(-n2nnnc2SCC(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)c1C 9873212 OXCNKNXYEFEMAI-IBGZPJMESA-N 471.608 2.587 0 40 JFAB CCOC(=O)N1CCN(C(=O)c2ccc(N(Cc3ccccc3C)S(C)(=O)=O)cc2)CC1 9891777 ZZRSZJYPKBVNRS-UHFFFAOYSA-N 459.568 2.876 0 40 JFAB CC[C@H](C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1)c1ccccc1 11412991 LESPUQKGAMGQGC-NRFANRHFSA-N 458.580 2.873 0 40 JFAB O=C(O)C[C@@H]1CCN(C(=O)c2ccnc(Cl)c2)C[C@@H]1CCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 12480892 DRNFAETXNKINPF-JYAXBFRTSA-N 499.011 2.959 0 40 JFAB biogenic,in-vitro CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nnc(CN2CCCC2=O)n1-c1ccccn1 12527484 LPERXJJMWGJEQD-UHFFFAOYSA-N 482.566 2.881 0 40 JFAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(C/C=C/c2ccccc2)CC1 12563468 ZIILIZABHOLXOY-NJPWYCGFSA-N 481.618 2.578 0 40 JFAB CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1O 12656642 ZMWKCGVYDMVYTI-BLIXFSHQSA-N 483.583 2.574 0 40 JFAB CCCn1c(N)c(N2CCCCC2)c(=O)n(CC(=O)c2cc(C)n(-c3cc(C)on3)c2C)c1=O 12739375 GODAIKFYYJHOTQ-UHFFFAOYSA-N 468.558 2.579 0 40 JFAB C[C@@H](OC(=O)CCc1nc2ccccc2s1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 12776481 LEDDTMWNECDPLF-QGZVFWFLSA-N 487.603 2.694 0 40 JFAB O=C(COC(=O)/C=C/c1ccc(Br)o1)NCC1(N2CCOCC2)CCCCC1 12999009 IFSJIBAKEXWFNZ-FNORWQNLSA-N 455.349 2.750 0 40 JFAB CNS(=O)(=O)c1ccc(NC(=O)c2ccccc2SCC(=O)NCc2ccco2)cc1 13061286 QYBVYTGJSXAVLN-UHFFFAOYSA-N 459.549 2.849 0 40 JFAB CCOc1ccccc1-n1nnn(CN2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)c1=S 13069200 OQLGHKKQFMUFKQ-UHFFFAOYSA-N 488.639 2.778 0 40 JFAB C[C@@H]1CS(=O)(=O)N(c2ccc(C(=O)N3CCN(c4ccccc4F)CC3)c(Cl)c2)C1=O 15858367 VFPQNSAYQDWLIA-CQSZACIVSA-N 465.934 2.754 0 40 JFAB CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(=O)c(C)nn3c2=O)cc1F 16733748 ORFOFZVLGDKIKA-NDENLUEZSA-N 475.505 2.758 0 40 JFAB COCCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nc2c([nH]c3ccccc32)c1=O 16942765 HAISTTMPRNEUOU-UHFFFAOYSA-N 477.590 2.965 0 40 JFAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3ccco3)cc(C(=O)NCCCOC(C)C)c12 16993015 AXFNSKYCMRVYKC-MRXNPFEDSA-N 460.556 2.904 0 40 JFAB COc1cc2cc([C@@H](c3nnnn3C3CCCCC3)N3CCN4CCC[C@@H]4C3)c(=O)[nH]c2cc1OC 19550922 NUGQPAPOYADQDD-DVECYGJZSA-N 493.612 2.906 0 40 JFAB COC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1S(=O)(=O)c1ccc(OC)c(NC(C)=O)c1 19683774 RIRQBYVYJSDVFA-IBGZPJMESA-N 492.550 2.522 0 40 JFAB Cc1cccc(NC(=O)CSc2nnc(CN(c3ccc(F)cc3)S(C)(=O)=O)n2C)c1 20193823 DAECRGLOKJQVQX-UHFFFAOYSA-N 463.560 2.960 0 40 JFAB COc1cc(C(=O)NC[C@H]2CCCO2)c(N(Cc2ccccc2F)S(C)(=O)=O)cc1OC 22254366 WIKULUDKIIAZHZ-MRXNPFEDSA-N 466.531 2.718 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1cc(NS(C)(=O)=O)ccc1Cl 22512810 FAAYIKROTXXXJS-UHFFFAOYSA-N 487.987 2.757 0 40 JFAB COc1ccc(OC)c([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(O)cc4)c(=O)n32)c1 22753513 QTMSZTDZRLMLRR-YOKWNPFVSA-N 494.569 2.910 0 40 JFAB O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)s1)c1ccc(OCc2cccnc2)cc1 23133976 QYHZFSZCLTVCDN-UHFFFAOYSA-N 473.576 2.673 0 40 JFAB CN(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)S(=O)(=O)c1ccccc1 24846035 ARVJHTFYDBWJDU-UHFFFAOYSA-N 465.597 2.511 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)N[C@@H](C)c2ccccc2OC(F)F)cc1 25296167 MYEMYNNTIAJPKG-ZDUSSCGKSA-N 455.483 2.744 0 40 JFAB CCOC(=O)c1cnc(SCC2=C(C(=O)OC)[C@@H](c3ccccc3)NC(=O)N2C2CC2)nc1N 25460335 ZMISQYAEFSXAFD-GOSISDBHSA-N 483.550 2.684 0 40 JFAB Cc1c(Cl)cccc1N1C(=O)C[C@@H](N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C1=O 25461183 LIMRTGBXXHYAMJ-LJQANCHMSA-N 482.389 2.940 0 40 JFAB Cc1nc(CN2CCN(C(=O)CCNC(=O)c3ccc(Br)cc3)CC2)cs1 28959435 AXYLXKXSEHGVKM-UHFFFAOYSA-N 451.390 2.678 0 40 JFAB CCn1nc(C)c2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2CC(=O)Nc1ccc(F)cc1 35374144 HPSWRJONUADMFL-UHFFFAOYSA-N 453.449 2.653 0 40 JFAB CCn1nc(C)c2c1c(=O)n(Cc1ccco1)c(=O)n2CC(=O)Nc1ccc(C)cc1Cl 35374245 KVIDNEAZKYMCQO-UHFFFAOYSA-N 455.902 2.930 0 40 JFAB COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)[C@@H]2CC(=O)N(c3ccc(OC)c(OC)c3)C2)c1C 40066845 YZLNJQWYQMSQPW-HUUCEWRRSA-N 472.494 2.603 0 40 JFAB O=C(COc1ccc2ncccc2c1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 58014386 GPOQCVFQKVYVKW-UHFFFAOYSA-N 461.927 2.927 0 40 JFAB Cn1c(=O)[nH]c(=O)c2[nH]c(CCC(=O)Nc3ccccc3NC34CC5CC(CC(C5)C3)C4)nc21 60324325 OXFINDWELQWTRL-UHFFFAOYSA-N 462.554 2.902 0 40 JFAB CCOc1ccc(NC(=O)c2cnc(N3CCN(CC(=O)Nc4ccc(C)cc4)CC3)nc2N)cc1 71772247 PCIMCHCESQYXPJ-UHFFFAOYSA-N 489.580 2.779 0 40 JFAB COc1ccc(CNC(=O)COC(=O)COc2ccc(I)cc2)cc1OC 72331030 UAJFMKYVTYIZGD-UHFFFAOYSA-N 485.274 2.547 0 40 JFAB CCOc1ccc(-c2noc(CN3N=N[C@H]4C(=O)N(c5ccc(C)cc5)C(=O)[C@H]43)n2)cc1OC 101272274 FDXDGYRLLFLSJC-UXHICEINSA-N 462.466 2.946 0 40 JFAB COC(=O)c1nc(NC(=O)C[C@H]2NC(=O)c3ccccc3NC2=O)sc1Cc1ccccc1 101369789 YFOHLEYGPFLJRM-MRXNPFEDSA-N 464.503 2.600 0 40 JFAB Cc1cccc(N2CCN(S(=O)(=O)c3nnc(NC(=O)c4ccccc4)s3)CC2)c1C 222657422 UKXRTWITXDBIPR-UHFFFAOYSA-N 457.581 2.918 0 40 JFAB CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 222917918 BSTSLIDAYBJDCE-QFIPXVFZSA-N 477.602 2.966 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 224024538 WPTLFHACUMONAX-KRWDZBQOSA-N 496.029 2.976 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 224196465 HFUBWRJUQJNGCI-JOCHJYFZSA-N 475.611 2.713 0 40 JFAB COC(=O)c1cc(NC(=O)CN(c2ccc(Cl)cc2C)S(C)(=O)=O)cc(C(=O)OC)c1 408629909 KFVSORRDSKTSNU-UHFFFAOYSA-N 468.915 2.626 0 40 JFAB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3ccccc3OC(C)=O)c2=O)=N1 409032628 KCTZVGQSGAUKGR-VOSMRYOYSA-N 462.527 2.724 0 40 JFAB COC(=O)c1sc(S(=O)(=O)Nc2ccccc2C(=O)NCc2ccco2)c(C(=O)OC)c1C 2637108 MOABQBQBESKBDL-UHFFFAOYSA-N 492.531 2.954 0 40 JFAB O=C(COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)Nc1ccc(F)c(F)c1F 3249790 PMQUVOBMDMJYTD-UHFFFAOYSA-N 462.471 2.748 0 40 JFAB COc1cc([C@@H]2C(C(=O)Nc3cccnc3)=C(C)Nc3nc(CCCO)nn32)cc(OC)c1OC 6144560 JRNXAUZYBCZALZ-OAQYLSRUSA-N 480.525 2.551 0 40 JFAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)NCCc3ccc4c(c3)OCCO4)c12 8755574 QFOBTWCSICBOIN-GOSISDBHSA-N 496.589 2.720 0 40 JFAB CC(C)C(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc4c(c3)OCCO4)cc2)CC1 8831625 COSKBQBIQWJKIS-UHFFFAOYSA-N 468.579 2.889 0 40 JFAB CCOc1cccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2[C@@H]2CCS(=O)(=O)C2)c1 8845768 BVRLSUVVYVUGBK-IVZQSRNASA-N 453.520 2.913 0 40 JFAB COC(=O)c1c(N2C(=O)[C@@H]3[C@H]4CCCN4[C@]4(C(=O)Nc5c(C)cccc54)[C@@H]3C2=O)sc(C)c1C 9011834 ORYPYSWFPIWMNC-FWKGOSRRSA-N 479.558 2.891 0 40 JFAB CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)c1ccc(N2CCCCC2=O)cc1 9379524 SCGDCRJPKNGJJM-UHFFFAOYSA-N 450.539 2.751 0 40 JFAB O=C(CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)NC(=O)NCc1ccco1 9957907 DVDOSVMBXODAMO-UHFFFAOYSA-N 492.561 2.971 0 40 JFAB Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)OC(c2ccccc2)c2ccccc2)cc1 10040246 KYFUOEIOFLBMRJ-UHFFFAOYSA-N 452.532 2.722 0 40 JFAB COc1cn(CC(=O)Nc2ccc3c(c2)OCCO3)c(CSc2nccc(C)n2)cc1=O 10254967 RIFUPQDYAXWKNA-UHFFFAOYSA-N 454.508 2.658 0 40 JFAB C[C@H](OC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)c1nc2ccccc2c(=O)[nH]1 11053350 ZLMIJSOWHLEPJI-LBPRGKRZSA-N 487.442 2.900 0 40 JFAB COc1ccc(NS(=O)(=O)c2cc(C(=O)O[C@H](C)C(=O)N3CCOCC3)ccc2Cl)cc1 12521175 CPLOWWFQASRRGC-CQSZACIVSA-N 482.942 2.554 0 40 JFAB Cc1cc(C(=O)OCC(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)c(C)n1Cc1ccc(S(N)(=O)=O)cc1 12695652 XHUQJZYMGBTIKN-ULYRPOKDSA-N 475.611 2.898 0 40 JFAB COc1cc2c(cc1OC)CN(C(=O)CN1C(=O)N[C@@](C)(c3cc4ccccc4o3)C1=O)CC2 13127562 OCHCHMKGJSJRKD-VWLOTQADSA-N 463.490 2.802 0 40 JFAB COc1ccc(CC[C@]2(C)NC(=O)N([C@@H](C)C(=O)Nc3ccc4c(c3)OCCO4)C2=O)cc1 13163582 ITVRTVARMVKLIP-OWJWWREXSA-N 453.495 2.737 0 40 JFAB COc1ccc(OC)c(S(=O)(=O)Nc2ccc(-c3ccc(N4CCOCC4)nn3)cc2)c1 15882165 ZWVKKCRSAORIOJ-UHFFFAOYSA-N 456.524 2.798 0 40 JFAB COc1ccc(F)cc1S(=O)(=O)N(C)CC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 16187648 BBHJYXBXSHRZMM-UHFFFAOYSA-N 489.491 2.822 0 40 JFAB CC(C)(C)OC(=O)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)CC1 18018748 DMSNVOSUKVLMHQ-UHFFFAOYSA-N 472.007 2.820 0 40 JFAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCC(=O)N1CCOCC1)c1ccccc1Cl 18243948 MCTHQKIZVKUBAU-NRFANRHFSA-N 469.925 2.564 0 40 JFAB COc1ccc(Cn2nnnc2[C@@H](c2cc3ccc(C)c(C)c3[nH]c2=O)N2CCOCC2)cc1 19234231 KAVAASWNWHSZHD-HSZRJFAPSA-N 460.538 2.610 0 40 JFAB Cc1cccc2cc([C@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4ccccc4)CC3)c(=O)[nH]c12 19236450 UOMQZLMCOTXXLW-RCZVLFRGSA-N 485.592 2.914 0 40 JFAB COc1ccc(NC(C)=O)c(NC(=O)CSc2nnc(CN3CCOCC3)n2-c2ccccc2)c1 19804486 ZLUURZDMOQNPJF-UHFFFAOYSA-N 496.593 2.797 0 40 JFAB Cc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(CCCN3CCOCC3)CC(=O)N21 20412799 LWVLINXAHYKYJG-IGKIAQTJSA-N 472.589 2.884 0 40 JFAB biogenic CN1CCN(CN2C(=O)[C@](O)(CC(=O)c3ccc(Br)s3)c3ccccc32)CC1 20414362 SZNFAEFWSGYJCZ-FQEVSTJZSA-N 464.385 2.523 0 40 JFAB COC(=O)c1c(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3ccccc3O2)sc2c1CCCC2 22518687 QBSFWHPBXJIQTG-HNNXBMFYSA-N 450.538 2.579 0 40 JFAB COc1ccc([C@H](CNC(=O)CCn2c(=S)[nH]c3ccccc3c2=O)N2CCOCC2)cc1OC 22702963 PGMQQVDGOFWCJV-FQEVSTJZSA-N 498.605 2.656 0 40 JFAB CCNC(=O)[C@H]1CN(Cc2nnc(C(=O)NCc3ccc(F)cc3)s2)c2ccccc2O1 23145965 IFZPSROOGKQENL-GOSISDBHSA-N 455.515 2.511 0 40 JFAB COc1cc2c(cc1OC)-c1c(c(C(=O)N[C@H]3CCS(=O)(=O)C3)nn1-c1ccc(C)cc1)C2 32091096 KTNJHKFYKUMHEA-INIZCTEOSA-N 467.547 2.686 0 40 JFAB Cc1nccn1S(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)n3ccnc3C)cc2)cc1 41096925 SHOUIFYPXRFGBY-UHFFFAOYSA-N 458.521 2.963 0 40 JFAB CCOC(=O)[C@@H]1CCCN(S(=O)(=O)c2cc(-c3nn(C)c(=O)c4c3CCCC4)ccc2CC)C1 44803356 RSWRPSQHCRACEO-LJQANCHMSA-N 487.622 2.852 0 40 JFAB O=C(CN[C@H](CN1CCOCC1)c1ccccc1)NCCN1C(=O)S/C(=C/c2ccccc2)C1=O 49568888 WKRZPIJMBRMODA-PLPWKKLYSA-N 494.617 2.502 0 40 JFAB COc1ccc(CCN2CC(=O)N(c3ccc(C(C)C)cc3)[C@H]3CS(=O)(=O)C[C@@H]32)cc1OC 63376249 AVHQVMDXFISHSM-VXKWHMMOSA-N 472.607 2.884 0 40 JFAB COc1ccc(CNC(=O)Cn2c(=O)n(-c3ccc(F)c(C)c3)c(=O)c3sccc32)cc1OC 67218785 JQCNZUQFTXNWKJ-UHFFFAOYSA-N 483.521 2.995 0 40 JFAB COc1ccc(N2C(=O)C[C@H](NCCCN3CCN(c4cccc(Cl)c4)CC3)C2=O)cc1 95241502 VGTLVGOKNSTVHO-QFIPXVFZSA-N 456.974 2.782 0 40 JFAB C[C@H]1C[C@@H](C)CN(C(=O)[C@H](C)N2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)C1 102521751 CKUFZHYJJYFIOJ-ZNMIVQPWSA-N 478.478 2.710 0 40 JFAB CS(=O)(=O)c1ccc(-c2csc(NC(=O)CCN3C(=O)[C@H]4CCCC[C@@H]4C3=O)n2)cc1 102879259 ARQFGHLOVIUGEQ-HOTGVXAUSA-N 461.565 2.717 0 40 JFAB C[C@@H]1CN(C(=O)/C=C\C(=O)OC2CCCCC2)CCN1C(=O)/C=C\C(=O)OC1CCCCC1 104224152 IXYSMOKQINGOAW-GTVYGZLISA-N 460.571 2.910 0 40 JFAB Cc1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3cccc(C(F)(F)F)c3)CC2=O)cc1 138569786 WNCSLLGFHIZPPW-HNNXBMFYSA-N 463.412 2.689 0 40 JFAB CCOCCCNc1ccc(C(=O)O)cc1S(=O)(=O)NCCc1ccc(OC)c(OC)c1 217491448 LYTDHRIFILJCFG-UHFFFAOYSA-N 466.556 2.762 0 40 JFAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 223750149 CGFPZLUXGLIWKD-GOSISDBHSA-N 483.590 2.697 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 224022176 PYTVSFKGRBVVAI-INIZCTEOSA-N 482.002 2.668 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 225001516 QXHONUYBURLCCY-IBGZPJMESA-N 475.611 2.568 0 40 JFAB COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)CN(C)S(=O)(=O)c1ccc(OC)c(OC)c1 225694589 NIEPIQBHRHTREJ-SFHVURJKSA-N 478.567 2.752 0 40 JFAB COc1ccccc1Cc1cnc([C@@H]2CCCN(C(=O)CNC(=O)c3cncc(O)c3)C2)o1 257220031 DJFUQTHEULPWLH-QGZVFWFLSA-N 450.495 2.511 0 40 JFAB CC(=O)NC1(CC(=O)N(C)C[C@]2(O)CCCN(c3ccnc4ccncc34)C2)CCCCC1 257278605 OCXJKNPMQWALCD-RUZDIDTESA-N 453.587 2.649 0 40 JFAB CN(C)c1ncc(-c2ccc(Cl)cc2)c([C@H]2CCCN(C(=O)[C@@H]3CCC(=O)NC(=O)N3)C2)n1 257309528 UBHBWCDZJYEYDA-YJBOKZPZSA-N 470.961 2.557 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(Cc1ccc(Cl)cc1)S(C)(=O)=O 408620732 LDSWEWADJAKORL-UHFFFAOYSA-N 470.931 2.544 0 40 JFAB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C/c3cccc(OC(C)=O)c3)c2=O)=N1 409037076 SHFMCPNZZRAKMQ-FGGAIWKESA-N 462.527 2.724 0 40 JFAB COc1ccccc1N1CCN(C(=O)COc2ccc(S(=O)(=O)NC(C)C)cc2Cl)CC1 409377656 JUPYSIPJTKNPKW-UHFFFAOYSA-N 482.002 2.763 0 40 JFAB C[C@@H]1NC(=O)C2(CCCCOCCCNC1=O)CCN(C(=O)COc1cccc3c1CCCC3)CC2 643564073 CPKHHQOSIHFPPO-NRFANRHFSA-N 499.652 2.765 0 40 JFAB Cc1cc(C)nc(Nc2ccc(Cl)c(C(=O)N3CCN([C@@H](C)C(=O)NC4CC4)CC3)c2)n1 1624756038 KRYKZGDCXPHBQN-INIZCTEOSA-N 456.978 2.915 0 40 JFAB COc1ccc(Cc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N(C)C)cc3)o2)cc1 931319 QAKXMMOJIZATMP-UHFFFAOYSA-N 462.553 2.650 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1C 1347653 HGBDJLNTCHFBJA-UHFFFAOYSA-N 466.625 2.996 0 40 JFAB O=S(=O)(c1ccc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1)N1CCCC1 2663544 LMBSUVALQHFDLM-UHFFFAOYSA-N 470.016 2.635 0 40 JFAB COc1ccc(-n2c(=O)c3ccccc3n(CC(=O)NCc3ccc(C)cc3)c2=O)c(OC)c1 2952565 XYWKMZWSCOWWRY-UHFFFAOYSA-N 459.502 2.794 0 40 JFAB COC(=O)c1sc(N)c(C(=O)OC)c1CSc1nc2sc3c(c2c(=O)n1C)CCC3 3443739 QCLFLLUSYLRALL-UHFFFAOYSA-N 465.578 2.993 0 40 JFAB Cc1nn(CC(=O)N2CCc3ccccc3C2)c(C)c1S(=O)(=O)N1CCc2ccccc21 8850504 QAJGDCDRYQHKDX-UHFFFAOYSA-N 450.564 2.836 0 40 JFAB CC[C@@]1(c2ccc(C)cc2)NC(=O)N(CC(=O)c2cc(C)n([C@@H]3CCS(=O)(=O)C3)c2C)C1=O 8862457 YCPRAJOKIBKYHI-DVECYGJZSA-N 471.579 2.813 0 40 JFAB CCN(CC(=O)NCc1ccc(F)cc1)C(=O)CN1C(=O)N[C@](C)(c2ccc3ccccc3c2)C1=O 8886628 AUCUZUPFMMLRQD-HHHXNRCGSA-N 490.535 2.911 0 40 JFAB COc1ccc(CN(C(=O)c2cc(=O)c3ccc(C)cc3o2)[C@H]2CCS(=O)(=O)C2)cc1OC 8915165 KECVEPLWCBDFHF-KRWDZBQOSA-N 471.531 2.948 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)N(CC)CC)cc2)cc1 9090545 XPOGCRCEWAQCPT-UHFFFAOYSA-N 497.639 2.765 0 40 JFAB Cn1c(-c2ccccc2)c([C@H]2c3ccccc3C(=O)N2CC(=O)NCC(N)=O)c2ccccc21 9289562 QFNYWAVMJOVMFB-AREMUKBSSA-N 452.514 2.992 0 40 JFAB CCOC(=O)c1c(NC(=S)NC(=O)c2cccc(S(=O)(=O)N(C)C)c2)sc2c1CCC2 9373258 ADSHQMZBVWAQJN-UHFFFAOYSA-N 481.621 2.791 0 40 JFAB CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)c1 9632841 ZDZMKMNHNIPFEL-UHFFFAOYSA-N 467.594 2.983 0 40 JFAB CCOc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2c(Cl)cccc2Cl)cc1 9634496 SIDQWFNDBQMFFO-UHFFFAOYSA-N 461.323 2.852 0 40 JFAB Cc1c(-c2ccccc2)sc2ncn(CC(=O)N(C3CC3)[C@@H]3CCS(=O)(=O)C3)c(=O)c12 9666877 XVMNOYAXXIYGNI-QGZVFWFLSA-N 457.577 2.612 0 40 JFAB CCCCn1c(N)c(N(C(=O)CSc2ncnc3ccccc23)C2CCCC2)c(=O)[nH]c1=O 9728828 JXGRXWBDCZEXFM-UHFFFAOYSA-N 468.583 2.930 0 40 JFAB COC[C@H](C)NC(=O)c1cc(-c2ccc(OC)cc2)nc2c1c(C)nn2[C@@H]1CCS(=O)(=O)C1 11696160 OQGFEBLRYCCLQM-WMLDXEAASA-N 472.567 2.540 0 40 JFAB Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)NC[C@@H]3CC4c5ccccc5C3c3ccccc34)ccc21 12428038 TXCIAOYABGGFEB-FPXRNPNWSA-N 487.581 2.813 0 40 JFAB COc1ccc(CNC(=O)[C@@H](c2ccco2)N(CCCO)C(=O)[C@H]2COc3ccccc3O2)cc1 12472235 JIKOQGNHPOEKPD-DNQXCXABSA-N 480.517 2.697 0 40 JFAB CCCCc1ccc(-n2nnnc2SCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)cc1 12565645 XQAHQKQVBJQKJP-UHFFFAOYSA-N 474.612 2.986 0 40 JFAB CSCC[C@H](NS(=O)(=O)c1ccccc1F)C(=O)NCc1ccc(Cn2cccn2)cc1 12625646 ICUFKIUWNOJYQJ-FQEVSTJZSA-N 476.599 2.787 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nc4ccccc4o3)CC2)cc1 12766815 TYBYLGYYBINZJF-UHFFFAOYSA-N 461.565 2.852 0 40 JFAB CCOC(=O)CN(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC1CCCC1)c1ccccc1F 13506262 HHRGQVHIHGYBQW-QFIPXVFZSA-N 489.569 2.809 0 40 JFAB C[C@H](NC(=O)N1CCN(C(=O)CCCc2c[nH]c3ccccc23)CC1)C(=O)Nc1nccs1 13655337 GRLZNOBKLBJHBF-INIZCTEOSA-N 468.583 2.828 0 40 JFAB CC[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N(c1ccccc1)S(C)(=O)=O 13711618 LWPVGMIZWORAHG-FQEVSTJZSA-N 465.597 2.654 0 40 JFAB COc1ccc(CN(C)C(=O)CN2CCC(C(=O)Nc3ccccc3O)CC2)c(OC)c1OC 15043784 BXHVUDYJJHSRFL-UHFFFAOYSA-N 471.554 2.727 0 40 JFAB CCOC(=O)COc1c(I)cc(C=O)cc1I 15277362 QFLOEWADOAQJKB-UHFFFAOYSA-N 460.005 2.650 0 40 JFAB CC(=O)[C@@H]1C[C@H](CC(=O)N[C@@H](O)C(Br)(Br)Br)C1(C)C 16138963 ACVOQMCJYKGONO-WEDXCCLWSA-N 463.992 2.901 0 40 JFAB CCN1CCN(C(=O)c2cc(-c3ccc(F)cc3)nc3c2c(C)nn3[C@@H]2CCS(=O)(=O)C2)CC1 17288387 MUHYRCRJJKRBGD-LJQANCHMSA-N 485.585 2.683 0 40 JFAB CC(=O)Oc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@H]3[C@@H]3C=CC=NN32)cc1 18178333 UFXIJTSSVPFHFM-XSDIEEQYSA-N 463.877 2.862 0 40 JFAB COc1ccc([C@@H](C)NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1OC 19931809 MLRYAYXPGLVSCL-BLVKFPJESA-N 454.932 2.762 0 40 JFAB O=C(COc1ccc(Cl)cc1S(=O)(=O)N1CCCC1)Nc1ccc2c(c1)OCCO2 19935355 RFWBYOYVMIHWJU-UHFFFAOYSA-N 452.916 2.913 0 40 JFAB COCCn1nnnc1[C@H](c1cc2c(C)ccc(C)c2[nH]c1=O)N1CCN(c2ccc(F)cc2)CC1 20083353 LJCZZONXXMNKGW-DEOSSOPVSA-N 491.571 2.829 0 40 JFAB Cc1ccc(S(=O)(=O)N[C@H](CC(C)C)C(=O)Nc2nc(CN3CCOCC3)cs2)cc1 22701353 ZRTZTTSTLVDJDS-LJQANCHMSA-N 466.629 2.615 0 40 JFAB O=c1cc(CN2CCN(C[C@@H](O)COc3ccc(-c4ccccc4)cc3)CC2)nc2ccccn12 25047164 UQBHILOVJPIXRV-RUZDIDTESA-N 470.573 2.919 0 40 JFAB Cc1ccc(N2C[C@@H](C(=O)OCc3nc(N)nc(Nc4ccc(F)cc4)n3)CC2=O)cc1F 26474472 HTUVPPKMFKZHLP-ZDUSSCGKSA-N 454.437 2.880 0 40 JFAB C[C@@H](OC(=O)c1ccc2cn[nH]c2c1)C(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1 32901747 WDFYHTBJVWFQMB-LLVKDONJSA-N 450.904 2.651 0 40 JFAB CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(-n4cccn4)cc3)CC2)cc1 32925642 RTRSHLPFNDBNSP-UHFFFAOYSA-N 466.563 2.792 0 40 JFAB CCOC(=O)C1=C(CSc2nnc(CSC)o2)NC(=O)N[C@H]1c1ccc(OC)cc1 36395019 ZPFSNORIMANLSQ-INIZCTEOSA-N 450.542 2.905 0 40 JFAB O=C([C@H](OCC(F)(F)F)c1ccccc1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 48289597 MWJZEKCLOSEIBB-GOSISDBHSA-N 460.449 2.979 0 40 JFAB CCOc1ccc(Cn2c(=O)c3sccc3n(CC(=O)NCc3ccc(OC)cc3)c2=O)cc1 67673587 PPCPHKHSQRSEJZ-UHFFFAOYSA-N 479.558 2.997 0 40 JFAB O=C(O)CCCN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@@H]4[C@H]3Sc3[nH]c(=O)sc3C43CCCCC3)[C@H]2C1=O 101262096 MVYUPMVLFWOTID-WMLLRYHISA-N 462.593 2.845 0 40 JFAB CCOC(=O)c1sc(NC(=O)CCN2C(=O)[C@H]3CCCC[C@H]3C2=O)c(C(=O)OC)c1C 102440992 XCVDUIGOACDLME-BETUJISGSA-N 450.513 2.524 0 40 JFAB C[C@H]1C[C@@H](C)CN(C(=O)[C@H](C)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)C1 102470252 ZLGIONFSYQCDML-BBWFWOEESA-N 461.550 2.905 0 40 JFAB CCN(C)Cc1cccc(CNC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)c1 195529572 MIMANFQAUPQZRP-OALUTQOASA-N 459.612 2.866 0 40 JFAB O=C(NCCSc1nc(-c2ccccc2)n[nH]1)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 222538913 WCHKGHCMGCSZSI-GOSISDBHSA-N 471.608 2.781 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 223351997 AOEJJSZRGLKZKU-QGZVFWFLSA-N 498.388 2.691 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)CCCN(c1ccccc1F)S(C)(=O)=O 224012509 SGZHFBHXRZIHHD-UHFFFAOYSA-N 468.503 2.814 0 40 JFAB Cc1cccc(C)c1N(Cc1ccc(C(=O)NCCCN2CCOCC2)cc1)S(C)(=O)=O 225384718 PCWDUYQLWUNNMS-UHFFFAOYSA-N 459.612 2.722 0 40 JFAB CCOC(=O)CCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3cccs3)c3sc(=O)[nH]c3S[C@@H]12 238924112 RBCZJILDZWSGIA-MQBYHPHHSA-N 490.628 2.924 0 40 JFAB O=C(Nc1ccccc1)[C@@H]1[C@H]2C=C[C@@]3(O2)[C@@H]1C(=O)N(Cc1cccnc1)[C@H]3C(=O)NC1CCCCC1 245229580 BHXYDEVEZPKUAB-USHMZBSOSA-N 486.572 2.820 0 40 JFAB O=C1O[C@]2(CCCN(Cc3ccnc(N4CCOCC4)n3)CC2)CN1CCc1ccccc1 257255170 KGKCLKBBGPXAJE-VWLOTQADSA-N 451.571 2.733 0 40 JFAB CCS(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc3c(c2)N(C(=O)c2ccc(OC)cc2)CC3)C1 260743072 NOUHTTRHTHQVFY-IBGZPJMESA-N 471.579 2.898 0 40 JFAB Cc1ccccc1NC(=O)COc1ccc(N2C[C@H](C(=O)NC[C@H]3CCCO3)CC2=O)cc1 408615803 SJVHZVZEZYDCNO-WIYYLYMNSA-N 451.523 2.661 0 40 JFAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCN(c3ccccc3F)CC2)cc1Cl 408623778 PRUFRDZTGSFKGP-OAHLLOKOSA-N 469.966 2.893 0 40 JFAB O=C(CN1C(=O)S/C(=C\c2ccc(C(=O)O)cc2)C1=O)Nc1ccc(N2CCOCC2)cc1 409160287 GBHOSSSBTFZDAV-UYRXBGFRSA-N 467.503 2.896 0 40 JFAB Cn1ccnc1[C@H](NC(=O)NCc1cccc(CN2CCC[C@H](C(N)=O)C2)c1)c1ccccc1F 519450234 XBLUGLFNZUPBHS-NZQKXSOJSA-N 478.572 2.845 0 40 JFAB O=C1CN2CCN(C(=O)COc3ccccc3)C[C@@H]2COc2ccc(-c3cccnc3F)cc2N1 1772594755 VZJZPBAFBKKUGU-LJQANCHMSA-N 476.508 2.810 0 40 JFAB O=S(=O)(c1ccccc1)n1c(CN2CCOCC2)cc2c(Cl)c(C3OCCO3)cnc21 1857794228 HEZAKWRPGZTVOD-UHFFFAOYSA-N 463.943 2.804 0 40 JFAB COc1ccc(C(=O)N2CCC(c3nc4c(nnn4Cc4ccc(C)cc4)c(=O)[nH]3)CC2)cc1OC 1324644 QUCILHKFKMUZMU-UHFFFAOYSA-N 488.548 2.908 0 40 JFAB COc1cc2c(cc1OC)CN(C(=O)c1cc(S(=O)(=O)N3CCOCC3)ccc1Cl)CC2 2214193 UHMTXTSYBGAETP-UHFFFAOYSA-N 480.970 2.577 0 40 JFAB O=c1c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c(=O)n1Cc1cc(=O)n2ccsc2n1 8632734 FIYVNDHMQFOSNJ-UHFFFAOYSA-N 496.552 2.574 0 40 JFAB NC(=O)CCN(C(=O)CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccccc1 8704823 CRBLUIWSAVQEBF-UHFFFAOYSA-N 469.895 2.784 0 40 JFAB O=C(CCCN1C(=O)NC2(CCCC2)C1=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 9112984 NDKHFBRRLATQGE-UHFFFAOYSA-N 477.568 2.527 0 40 JFAB CCOC(=O)c1cnc(SCC(=O)OCC(=O)Nc2ccc(C)cc2Br)nc1N 9130970 BJBXGVZQTVJQJY-UHFFFAOYSA-N 483.344 2.580 0 40 JFAB COc1ccc(N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)Nc4nccc(C)n4)cc3)CC2=O)cc1 9191151 VJDROSJVSCPEGJ-MRXNPFEDSA-N 481.534 2.586 0 40 JFAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CNC(=O)c2ccc3c(c2)OCO3)c1 9447080 YEPPQPXIJPFIBW-UHFFFAOYSA-N 467.503 2.609 0 40 JFAB O=C(OCC(=O)N1CCN(c2ccccc2)CC1)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 9670442 INEKXTHINRUUCZ-RUZDIDTESA-N 497.551 2.786 0 40 JFAB CC(=O)[C@H](Cc1ccccc1)NC(=O)CSc1ccc(S(=O)(=O)N2CCCCC2)cn1 9716894 GARBINDPSWTUJH-FQEVSTJZSA-N 461.609 2.665 0 40 JFAB O=C(Cn1nc(-c2cccs2)oc1=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 9752429 AMAHULKSNUIHLM-UHFFFAOYSA-N 462.553 2.768 0 40 JFAB CN(C)S(=O)(=O)c1ccc(NC(=O)CN2CCC[C@@H]2c2ccc3c(c2)OCCCO3)cc1 9821914 RMPOGPFPUXYJDU-HXUWFJFHSA-N 459.568 2.874 0 40 JFAB COc1cccc(-n2nnc3c(N4CCN(C(=O)c5ccccc5SC)CC4)ncnc32)c1 9851169 BEZQLEAYGZCLLK-UHFFFAOYSA-N 461.551 2.903 0 40 JFAB Cc1ccc(NC(=O)CSc2nc(-c3cccs3)nc3c2c(=O)n(C)c(=O)n3C)cc1 11758299 SUEOUNOSSJNUSW-UHFFFAOYSA-N 453.549 2.795 0 40 JFAB Cn1ccnc1[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(Cl)cc1 12524809 AYRLNSQRAPHXPM-HXUWFJFHSA-N 474.970 2.614 0 40 JFAB Cc1cc(I)ccc1NC(=O)CN1CCC(C(=O)N2CCCC2)CC1 12752199 WMVYZUUKFRTOPE-UHFFFAOYSA-N 455.340 2.873 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@@H]2c2nc3ccccc3s2)cc1 12973056 DGYCHEJQGUAVIP-GOSISDBHSA-N 458.565 2.897 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)N2CCN(Cn3c(C)nc4cc5c(cc43)OCCO5)CC2)c1 13063595 REJQNUXOQYNJSW-UHFFFAOYSA-N 456.568 2.697 0 40 JFAB CCCS(=O)(=O)N1CCC[C@H](c2nc(O)c3nnn(Cc4cccc(Cl)c4)c3n2)C1 13083318 PYPFTXJZLHAXIK-AWEZNQCLSA-N 450.952 2.548 0 40 JFAB O=C(COC(=O)COc1ccccc1F)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 13523390 MFSBZLYAGHOLBO-UHFFFAOYSA-N 450.488 2.561 0 40 JFAB CSCC[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1)C(=O)Nc1ccccc1 13624036 OCJHLDQTIBXMQT-RXVVDRJESA-N 475.636 2.964 0 40 JFAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)S(=O)(=O)c1ccc(OC(F)(F)F)cc1 14234263 JNRPFTWVHFJYFV-AWEZNQCLSA-N 481.518 2.579 0 40 JFAB CCOc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N(CC)CC)cc2)S(C)(=O)=O)cc1 14411068 GRCLDHHTXQMLGP-UHFFFAOYSA-N 483.612 2.521 0 40 JFAB CC(=O)c1cc2c(cc1NC(=O)CSc1nc3c(-c4ccccc4)cnn3c(=O)[nH]1)OCO2 15084783 UZVDCXFYYDGULA-UHFFFAOYSA-N 463.475 2.747 0 40 JFAB CCCn1nc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)c2ccccc2c1=O 15560176 WJRQXEHTLZHLKX-UHFFFAOYSA-N 480.999 2.668 0 40 JFAB O=C(C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 15597662 HZCPRKPMCULHNX-FQEVSTJZSA-N 481.574 2.982 0 40 JFAB COc1ccc(S(=O)(=O)N(C)CC(=O)N[C@H](C)c2cccc(Br)c2)cc1OC 20013078 RYUXRTLBHBPPOI-CYBMUJFWSA-N 471.373 2.964 0 40 JFAB Cc1cccc(N2CCN(C(=O)CN3CCN(CCOc4ccc(Cl)cc4)CC3)CC2)c1 22818127 MKXUSCKGNHHNCU-UHFFFAOYSA-N 457.018 2.994 0 40 JFAB CCCCN1C(=O)c2ccc(C(=O)NN3C(=O)N[C@](C)(CCc4ccccc4)C3=O)cc2C1=O 23752241 ZCQUGGINXPSVTB-RUZDIDTESA-N 462.506 2.671 0 40 JFAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)NCc1cccnc1-n1cccn1 24642695 LJOSVJZNXALPDR-UHFFFAOYSA-N 489.557 2.957 0 40 JFAB CCCCn1c(=O)n(C[C@H](O)COc2ccc3ccccc3c2)c(=O)c2c1nc(CO)n2CCC 24972430 BGPSDJQYLIYNLY-FQEVSTJZSA-N 480.565 2.655 0 40 JFAB CNS(=O)(=O)Cc1ccc(CNC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)cc1 27233561 BZIZRHWTXSNVSN-UHFFFAOYSA-N 479.558 2.582 0 40 JFAB Cc1ccccc1-c1noc(CN2CCN(CN3C(=O)N[C@]4(CCCC[C@@H]4C)C3=O)CC2)n1 31784157 GEMRLHHIADMWAR-UUOWRZLLSA-N 452.559 2.621 0 40 JFAB COc1ccc(C(=O)Nc2nc(C)c(SCC(N)=O)s2)cc1S(=O)(=O)N1CCCC[C@@H]1C 31800275 HEKCIRHAEPGGLJ-LBPRGKRZSA-N 498.652 2.853 0 40 JFAB Cc1nn(-c2ccccc2)c(C)c1CNC(=O)C1CCN(S(=O)(=O)c2cccnc2)CC1 32814689 PQRNTSIFSINAOW-UHFFFAOYSA-N 453.568 2.601 0 40 JFAB CCOc1ccc(NS(=O)(=O)c2cc(C(=O)NCCCN3CCOCC3)ccc2C)cc1 33023962 XSFYHYXWVRGDRR-UHFFFAOYSA-N 461.584 2.647 0 40 JFAB COc1ccc(/C=C2/SC(=O)N(CCNC(=O)c3ccc4c(c3)OCCO4)C2=O)cc1OC 33466900 DRYOHDXYMSVFDM-UDWIEESQSA-N 470.503 2.941 0 40 JFAB Cc1cc(Br)ccc1NC(=O)COc1cccc([C@@H]2CC(=O)N=C3NC=NN32)c1 38199667 HEHIAMMPMVIOSP-KRWDZBQOSA-N 456.300 2.951 0 40 JFAB CCN(CC)S(=O)(=O)c1cccc(C(=O)NCC(=O)Nc2nc3c(OC)cccc3s2)c1 40020028 UNUHRMMROKZRLL-UHFFFAOYSA-N 476.580 2.704 0 40 JFAB COCCC(=O)Nc1ccc(F)cc1C(=O)N1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1 40155412 WOJVNOOVJRZKQC-UHFFFAOYSA-N 477.558 2.564 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)NCc1ccccc1-n1ccnc1C 44839318 LTROURABFBLHQZ-UHFFFAOYSA-N 454.552 2.904 0 40 JFAB COc1ccc(NC(=O)Cn2nc3c(-c4nc(-c5ccccc5)no4)cccn3c2=O)cc1OC 67219167 PDARSLDQKADJTC-UHFFFAOYSA-N 472.461 2.869 0 40 JFAB CC(C)CN1CC2(CCN(C(=O)C3CCOCC3)CC2)COc2ccccc2S1(=O)=O 96037169 XTFCEBIJWWFTHR-UHFFFAOYSA-N 450.601 2.761 0 40 JFAB COCCn1cc(C(=O)N[C@@H](CCSC)c2nnc3ccccn23)c2ccccc2c1=O 96116712 JCYJRDJTOPLWLU-IBGZPJMESA-N 451.552 2.915 0 40 JFAB COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)N3C[C@]4(C)C[C@@H]3CC(C)(C)C4)=C2)cc1OC 101560380 VCWBHFBQKHUVMG-QMHKHESXSA-N 461.584 2.994 0 40 JFAB COC(=O)c1c(NC(=O)COC(=O)CCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)sc2c1CCCCC2 102128934 HFKHVTRBEKYXMI-HUUCEWRRSA-N 488.562 2.627 0 40 JFAB O=C(CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 102830278 OAASSYJXCAOFPT-GJZGRUSLSA-N 472.895 2.968 0 40 JFAB COC(=O)c1c(N2C(=O)[C@H]3[C@H](C2=O)[C@]2(C(=O)Nc4c(C)cccc42)N2CCC[C@H]32)sc(C)c1C 103524410 ORYPYSWFPIWMNC-UCBOFMOASA-N 479.558 2.891 0 40 JFAB C/C=C(\C)[C@H](O)[C@H](C)/C=C(\C)[C@H](O)[C@H](C)/C=C(\C)[C@H](O)[C@H](C)/C=C(\C)[C@H](O)[C@H](O)C(=O)O 107434573 FAFFKNVECSVFQT-KQSXHDFMSA-N 454.604 2.589 0 40 JFAB biogenic,in-vitro Cc1c(NC(=O)CCCN(c2ccccc2F)S(C)(=O)=O)c(=O)n(-c2ccccc2)n1C 113964850 PEEQPZZOKCXBDO-UHFFFAOYSA-N 460.531 2.808 0 40 JFAB COc1ccc(S(=O)(=O)Nc2ccc(OC3CCN(C)CC3)cc2)cc1N1C(=O)CCC1=O 223296992 RKPQABJKTAKJRK-UHFFFAOYSA-N 473.551 2.622 0 40 JFAB CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 223473835 SDIPGGVUEDZWTN-JOCHJYFZSA-N 459.612 2.665 0 40 JFAB CSc1ccc(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 224301842 BLPZCIPTNUJSQG-UHFFFAOYSA-N 456.611 2.550 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 224386745 ZCEVDVPLTBYELV-FQEVSTJZSA-N 489.569 2.694 0 40 JFAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)Nc1ccc(N2CCCC2=O)c(C)c1 224871267 WRSCJZXLTOQOAU-UHFFFAOYSA-N 459.568 2.952 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O 225195660 DVDAYBQCFZZHMM-CQSZACIVSA-N 472.394 2.923 0 40 JFAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225516612 YQIQQVVXINNTEY-VXNXHJTFSA-N 473.573 2.714 0 40 JFAB COc1ccccc1N(CC(=O)N(Cc1ccccc1F)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O 225684826 ABCHFGGVIYPAHM-SFHVURJKSA-N 493.601 2.790 0 40 JFAB O=C(N1CC[C@@](O)(CN2CCN(c3ccccc3)CC2)C1)C1(Cc2ccccc2)CCOCC1 257219204 DGABPJXCNMGLKP-MUUNZHRXSA-N 463.622 2.812 0 40 JFAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCCn3ccnc3)cc2)cc1Cl 408592245 KUZRQSYJRQNXPU-UHFFFAOYSA-N 478.958 2.931 0 40 JFAB Cn1ccnc1[C@H](NC(=O)NCc1cccc(CN2CCC[C@@H](C(N)=O)C2)c1)c1ccccc1F 519450233 XBLUGLFNZUPBHS-NFBKMPQASA-N 478.572 2.845 0 40 JFAB OC[C@H]1[C@H](O)C[C@@H](NC2CCOCC2)[C@@H]1Cc1ccnc(-c2cccc(C(F)(F)F)c2)n1 604382372 PLXVZWZZOUBBIG-XRXFAXGQSA-N 451.489 2.831 0 40 JFAB biogenic,in-vitro CC(C)CC(=O)N1CCCN(C(=O)c2cnc3sccn3c2=O)CCNCc2ccccc21 643557134 IQLSKZWMLXVDSO-UHFFFAOYSA-N 467.595 2.771 0 40 JFAB COCC(=O)N1CCCN(C(C)C)CCN(C(=O)Cn2ccnc2)Cc2ccc(Cl)cc21 643588270 DAKJMSAKTBBZLM-UHFFFAOYSA-N 461.994 2.659 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(=O)OC)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1 677800 NEKSUVYEMXGHQO-PZHBDVNGSA-N 492.553 2.594 0 40 JFAB COc1ccc(-n2c(S)nc(=O)c([C@H]3c4c(cc5c(c4OC)OCO5)CCN3C)c2O)cc1 1321732 VHZVFZCKGQOXPM-GOSISDBHSA-N 469.519 2.550 0 40 JFAB biogenic CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(OC)c3OC)c(=O)n2[C@@H]1c1ccccc1 6488473 UMDNMUJDJQQTGT-CKNGIZQFSA-N 494.569 2.824 0 40 JFAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)CSc1nnc(C[C@@H]2CCS(=O)(=O)C2)n1C 9217936 LLOLYKQZKUQNGI-KBPBESRZSA-N 479.653 2.714 0 40 JFAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN(C)S(=O)(=O)c1cccs1 9223613 TXXRCKUEAUGMHD-UHFFFAOYSA-N 483.612 2.641 0 40 JFAB COc1ccc(Cl)cc1NC(=O)C(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12 9519401 HLFMYVYDSWUCAK-UHFFFAOYSA-N 455.898 2.984 0 40 JFAB O=C(CN1CCN(c2nccs2)CC1)NCCN1C(=O)S/C(=C\c2ccccc2Cl)C1=O 9613876 SDLGIXQGCGVZME-LGMDPLHJSA-N 492.026 2.771 0 40 JFAB CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OS(=O)(=O)c1cc(C)c(OC)cc1C 9761720 QEDKZQAMMJIYEE-UHFFFAOYSA-N 458.492 2.802 0 40 JFAB NS(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)c3cc(Cl)c4c(c3)OCCCO4)CC2)cc1 9986325 DGTGCVGRNDZLJP-UHFFFAOYSA-N 493.969 2.640 0 40 JFAB Cc1ccnc(SC[C@@H](C)Cn2c(N(C)Cc3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)n1 10249104 YCIDQLJCHCTKOA-HNNXBMFYSA-N 465.583 2.587 0 40 JFAB Cc1ccc2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2C[C@H](O)CNC(CO)(CO)CO 10384350 RRABSVSVBDUTFJ-HSZRJFAPSA-N 460.574 2.950 0 40 JFAB CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC(NC(=O)c4ccccc4)CC3)CC2)cc1 10778187 GBZQFTVREOMJTK-UHFFFAOYSA-N 497.617 2.711 0 40 JFAB O=C(NCCc1nnc2ccccn12)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)cc1 11915203 HFFVDLYSXZHJBJ-UHFFFAOYSA-N 487.944 2.973 0 40 JFAB O=C(CSc1nc(O)c2c(n1)CCN(Cc1ccccc1)C2)NCc1ccc2c(c1)OCO2 12415701 UVZSXXXQSRUXBW-UHFFFAOYSA-N 464.547 2.878 0 40 JFAB COc1cc2ncn(CCCC(=O)O[C@@H](C)C(=O)N3CCc4ccccc43)c(=O)c2cc1OC 12707254 JIMMTCRULQHRQX-INIZCTEOSA-N 465.506 2.715 0 40 JFAB COc1cc2c(cc1/C=C/C(=O)N1CCN(C(=O)[C@H]3COc4ccccc4O3)CC1)O[C@@H](C)C2 12727585 YVAQUCFWKODKPW-CKCDUPQNSA-N 464.518 2.543 0 40 JFAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)O[C@@H](C)C(=O)NC3CCCCC3)c12 12785567 YFVLNZXVRSZEBR-MAUKXSAKSA-N 488.610 2.971 0 40 JFAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)O[C@@H](C)C(=O)Nc3ccc(C(N)=O)cc3)cc2)C1 12873132 PYZWTSMOEDBCTP-BBWFWOEESA-N 487.578 2.636 0 40 JFAB C[C@@H](C(=O)N(C)C1CCCCC1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 12931970 XNWUEWFQFRYPOZ-INIZCTEOSA-N 472.449 2.935 0 40 JFAB CCC(C)(C)n1nnnc1[C@H](C(C)C)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 13498791 LSNWWZRXRQLVTE-NRFANRHFSA-N 470.574 2.623 0 40 JFAB COCCN(C(=O)CCC(=O)Nc1ccccn1)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccc(C)cc1 13501316 PALKRCQGVHNVOO-SQJMNOBHSA-N 482.581 2.620 0 40 JFAB COc1ccccc1N1CCN([C@H](c2ccc(F)cc2)c2nnnn2C[C@H]2CCCO2)CC1 13504385 WSKDNJLBIMJHDQ-NFBKMPQASA-N 452.534 2.911 0 40 JFAB COc1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1S(=O)(=O)Nc1ccccc1Cl 13721297 PDFLWKHKUOCQCC-UHFFFAOYSA-N 458.945 2.852 0 40 JFAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N[C@@H]2CCN(Cc3ccccc3)C2)C1=O 14093322 HIYNDROYEUHNPI-KCWPFWIISA-N 456.546 2.998 0 40 JFAB C[C@@H](C(=O)N1CCN(Cc2ccccc2)CC1)N1CCC(C(=O)Nc2ccccc2O)CC1 15045509 ZSSUQNJMATUTJT-FQEVSTJZSA-N 450.583 2.776 0 40 JFAB C[C@@H](NC(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1)c1ccc(S(C)(=O)=O)cc1 15198570 UJJBOJDOAPIHDN-MRXNPFEDSA-N 460.577 2.741 0 40 JFAB O=C(CCSc1ccc(F)c(F)c1)NCc1ccccc1CS(=O)(=O)N1CCOCC1 17591784 UJTATXLYCZRSRY-UHFFFAOYSA-N 470.563 2.925 0 40 JFAB Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(Cc4ccccc4)CC3)cc2c1 19826220 BFZUGBLLPBMQDX-OZXSUGGESA-N 499.619 2.909 0 40 JFAB Cc1ccc2nc3c(c(C(=O)OCC(=O)Nc4cccc(S(N)(=O)=O)c4)c2c1)CCCC3 20890960 PLRHWRNCIULEJN-UHFFFAOYSA-N 453.520 2.865 0 40 JFAB O=C(CN1CCN(Cc2ccc(Cl)s2)CC1)NCc1ccc(CN2CCOCC2)cc1 22781711 YXMXFIYIELZYRR-UHFFFAOYSA-N 463.047 2.668 0 40 JFAB COc1cc(C(=O)N2CCN(S(=O)(=O)c3ccccc3Br)CC2)cc(OC)c1OC 24817941 VRULSGJWQHBPSQ-UHFFFAOYSA-N 499.383 2.622 0 40 JFAB CC[C@H](C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(CSc3nnc(C)s3)CS[C@H]12)c1ccccc1 35678206 KUFARVJVCDJSND-YZVOILCLSA-N 490.632 2.871 0 40 JFAB COC(=O)c1cc(C)nc2nc(S[C@H](C)C(=O)NC34CC5CC(CC(C5)C3)C4)[nH]c(=O)c12 48355204 OZSMDKBTVKQEIT-LLDWYLAQSA-N 456.568 2.979 0 40 JFAB Cc1c(C)c(S(=O)(=O)NC(=N)NCCC[C@@H](N)C(=O)OC(C)(C)C)c(C)c2c1OC(C)(C)CC2 98091928 RYYVRFAJTNFQBC-GOSISDBHSA-N 496.674 2.967 0 40 JFAB CCOC(=O)C1=NN(c2ccc(Br)cc2)[C@@H]2C(=O)N(c3ccccc3OC)C(=O)[C@@H]12 100563802 HXAGEFPXZWAYMF-WMZOPIPTSA-N 472.295 2.755 0 40 JFAB COCCn1/c(=N/C(=O)COc2ccc(Cl)cc2Cl)sc2cc(S(N)(=O)=O)ccc21 100872965 JISCQNOSVIIEAQ-PYCFMQQDSA-N 490.390 2.810 0 40 JFAB COc1ccc(NS(=O)(=O)c2cccc(NC(=O)CCN3C(=O)[C@@H]4CC=CC[C@H]4C3=O)c2)cc1 101992222 IPMCDUFOKBEURC-NHCUHLMSSA-N 483.546 2.776 0 40 JFAB C[C@H]1Cc2ccccc2N1CCCNS(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1 222776085 SKMXXIUCPSWMNW-HNNXBMFYSA-N 457.581 2.910 0 40 JFAB CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 222817548 VDTVYZDVMSUPKI-IBGZPJMESA-N 475.611 2.713 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 222985814 ZUQQWVQTGBXBLI-NRFANRHFSA-N 459.612 2.931 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 223540921 AFTYUZCUFTXRNW-MRXNPFEDSA-N 451.976 2.514 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCCN3CCc4ccccc4C3)C2)cc1 225526974 IXKNVIVGNNFILE-HSZRJFAPSA-N 455.624 2.960 0 40 JFAB CC[C@H](OC(=O)[C@H]1[C@@H]2C(=O)N(c3cc(C)cc(C)c3)C[C@@]23C=C[C@H]1O3)C(=O)NC1CCCC1 245227910 YLPKDSMBYDEWEI-RTTLUFELSA-N 452.551 2.970 0 40 JFAB Cc1c(NC(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)c(=O)n(-c2ccccc2)n1C 408547946 OUXUYRUWCICXBN-UHFFFAOYSA-N 466.922 2.682 0 40 JFAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 408596910 UXYGVHITNHHICT-OAHLLOKOSA-N 471.501 2.730 0 40 JFAB CCOc1ccc(N(CC(=O)N[C@@H](C)COC)S(=O)(=O)c2cc(C)ccc2OC)cc1 408620773 LWSPSCIYPONKKR-KRWDZBQOSA-N 450.557 2.749 0 40 JFAB NC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Br)cc3Cl)cc2)C1 409136269 SXJSUDNKLGWVTC-NSHDSACASA-N 466.719 2.958 0 40 JFAB COc1ccccc1N1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3cc(C)ccc3OC)C2)CC1 409388010 BTNVFDKIHGXMFV-FQEVSTJZSA-N 487.622 2.762 0 40 JFAB CCCc1cc(C(=O)N2CCO[C@](COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)C2)no1 585287406 VZANRSLMVRQIIJ-XMMPIXPASA-N 491.972 2.820 0 40 JFAB O=C1CN(Cc2ccccc2)Cc2c(cccc2C(=O)N2CCC(O)CC2)OCCCCCN1 643575927 RCCPLKRROHDJAZ-UHFFFAOYSA-N 465.594 2.965 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(CC)c4ccccc43)c(=O)n2[C@H]1c1cccs1 833605 GMOJPYKZQMJHSJ-WOOAAIBNSA-N 479.583 2.597 0 40 JFAB O=C1CN(C(=O)COC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccs2)c2ccccc2N1 2654669 MFXJGANCTZRDDX-SFHVURJKSA-N 463.515 2.618 0 40 JFAB COc1ccc(/C=C/C(=O)OCc2cc(=O)oc3cc(C)ccc23)cc1S(=O)(=O)N1CCOCC1 3286601 HLZYIVGAXMJWKV-VMPITWQZSA-N 499.541 2.888 0 40 JFAB CC(=O)c1ccc(S(=O)(=O)N(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)C[C@@H]2CCCO2)cc1 8582585 XYQBNPFBQQZANW-FQEVSTJZSA-N 498.557 2.872 0 40 JFAB NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(F)cc3)c(F)c2)cc1 8810878 AKFRGZLSMZDIBL-UHFFFAOYSA-N 467.475 2.665 0 40 JFAB O=C(COc1ccc(Br)cc1Br)NN1C(=O)NC2(CCCCC2)C1=O 8922043 JRLGIXZRWCJXLB-UHFFFAOYSA-N 475.137 2.876 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)c2ccc(Br)s2)cc1 9119687 QYALGSRJOXRXSF-JTQLQIEISA-N 489.369 2.562 0 40 JFAB NS(=O)(=O)c1cc(Cl)c(NC(=O)COC(=O)c2ccc3ccccc3n2)c(Cl)c1 9126266 HSJBJZILTCPBHD-UHFFFAOYSA-N 454.291 2.985 0 40 JFAB CCOC(=O)[C@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3ccccc3Cl)c(=O)n12 9367766 GDVANGWYXBHSGF-SQWKQDNASA-N 454.935 2.903 0 40 JFAB O=C(CCNC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)NCc1ccccc1Cl 9410064 DZAXXCCOULPZLK-UHFFFAOYSA-N 463.987 2.563 0 40 JFAB Cn1c(COc2ccccc2)nnc1SCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 9613302 GBHXWZGQYRRLFV-UHFFFAOYSA-N 487.607 2.909 0 40 JFAB CCN(C(=O)CSc1nc2scc(-c3cccs3)c2c(=O)n1C)[C@@H]1CCS(=O)(=O)C1 10866765 ZMCDJHBCIJRMTO-GFCCVEGCSA-N 483.662 2.851 0 40 JFAB Cn1c(=O)c2c(n(C)c1=O)n1c(-c3c(F)cccc3Cl)nnc1n2Cc1ccc(F)cc1 10969071 BASBWAFJOWPDOG-UHFFFAOYSA-N 456.840 2.728 0 40 JFAB O=C(COc1ccccc1)NCCn1ncc2c(=O)n(Cc3ccc(Br)cc3)cnc21 12071329 HFRUFYWHNWIAEO-UHFFFAOYSA-N 482.338 2.599 0 40 JFAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)CCC(=O)OC)cc2)cc1 12289665 PNNCUEDTDNFXLU-UHFFFAOYSA-N 465.553 2.652 0 40 JFAB Cc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)C2=O)cc1 12526364 NFMXAYLPHPSVHK-JOCHJYFZSA-N 499.574 2.658 0 40 JFAB C[C@H](C(=O)NC1CCCCCC1)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 12775122 MDAFXRATJBMAPI-MRXNPFEDSA-N 472.449 2.983 0 40 JFAB NC(=O)c1cc(SCC(=O)N2CCN(CCOc3ccccc3)CC2)nc2ccccc12 12847448 OAOAOHQYAXZKHW-UHFFFAOYSA-N 450.564 2.649 0 40 JFAB COCCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NCCC(C)C)c1ccc(OC)cc1OC 13030480 GEOCDRBLZMZGKC-RUZDIDTESA-N 497.596 2.827 0 40 JFAB CC[C@H](C)c1ccc(S(=O)(=O)N2CCN(CN3C(=O)N[C@]4(CCc5ccccc54)C3=O)CC2)cc1 13098088 SXCDTPRKJOPRDW-SIBVEZHUSA-N 496.633 2.857 0 40 JFAB O=C(N/C(=C\c1ccc(I)o1)C(=O)N1CCOCC1)c1ccccc1 13575064 DRBTZZOBTBSKFB-QINSGFPZSA-N 452.248 2.514 0 40 JFAB CC1(C)S[C@H]2c3ccccc3C(=O)N2[C@@H]1C(=O)NCCC(=O)Nc1ccc2c(c1)OCCO2 13683814 PRYNDOBWAAJBIE-OFNKIYASSA-N 467.547 2.951 0 40 JFAB CC(=O)[C@H](Cc1ccccc1)NC(=O)Cn1nc(C)c(S(=O)(=O)N2CCc3ccccc32)c1C 14180511 BPBQRBTUOFRITK-QFIPXVFZSA-N 480.590 2.568 0 40 JFAB CCOC(=O)C1=C(CN(CC)Cc2nc3cc(Cl)ccc3c(=O)[nH]2)NC(=O)N[C@H]1c1ccco1 15451357 REDKZLYPAZFQRE-FQEVSTJZSA-N 485.928 2.863 0 40 JFAB COC(=O)c1cc(NS(=O)(=O)c2cc(Br)ccc2OC)cc(C(=O)OC)c1 16129792 ABAMMWQJPJJYJV-UHFFFAOYSA-N 458.286 2.832 0 40 JFAB COc1ccc2cc([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCc4ccccc4C3)c(=O)[nH]c2c1 19940454 VKLWKOGMBGLIPL-XUZZJYLKSA-N 472.549 2.850 0 40 JFAB CCN(CC)C1=NC(=O)[C@H](CC(=O)Nc2cccc(C(=O)O[C@H](C)C(=O)NC(C)(C)C)c2)S1 21604853 ABGGRMYKLSQYMX-PBHICJAKSA-N 476.599 2.815 0 40 JFAB COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)CCc1c(C)nc2cc(C)nn2c1C 24832326 IFOIGWRHEXFXNB-UHFFFAOYSA-N 460.512 2.547 0 40 JFAB CC(=O)c1ccccc1NC(=O)COC(=O)c1cc(S(=O)(=O)Nc2ccccc2F)c[nH]1 32933245 FAPGNCJLTQYROD-UHFFFAOYSA-N 459.455 2.953 0 40 JFAB CC(C)N(Cc1ccccc1)C(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 35380470 MJJQGLHLRVRREO-UHFFFAOYSA-N 487.622 2.591 0 40 JFAB NC(=O)CN(Cc1ccc(Br)cc1)C(=O)CSc1ccc2c(c1)OCCO2 40152990 WFOBQSQPMFRJSE-UHFFFAOYSA-N 451.342 2.827 0 40 JFAB COc1cccc(CNC(=O)Cn2c(=O)n(-c3ccc(F)c(C)c3)c(=O)c3sccc32)c1 57494559 YBFHJIWBFZOQCV-UHFFFAOYSA-N 453.495 2.986 0 40 JFAB CS(=O)(=O)c1cnc2ncnn2c1C1CCN(C(=O)C2(c3ccc(Cl)cc3)CC2)CC1 57730032 OVVUVIVACXMPJE-UHFFFAOYSA-N 459.959 2.619 0 40 JFAB CCN1CCC(N(C)C(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2S(=O)(=O)c2ccc(OC)c(OC)c2)CC1 62620545 UVFOIWQBINBUDZ-NYVOZVTQSA-N 493.670 2.968 0 40 JFAB COC(=O)c1[nH]c2cccc(Cl)c2c1NC(=O)CN1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2 100760178 XNHAYVGJWRCDTD-ZIAGYGMSSA-N 454.914 2.827 0 40 JFAB biogenic C[C@@H](NC(=O)CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(F)cc2)CC1)c1ccccc1 101484800 PGXJGSHBNPNMPF-GGPKGHCWSA-N 475.586 2.904 0 40 JFAB CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@]4(O)C(C)=O)[C@@H]3C[C@H](OC(C)=O)[C@@]2(O)C1 118935757 CCRRWNAJAQSPHF-FSLLAFGSSA-N 450.572 2.937 0 40 JFAB CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O 223497735 CBIMGYIEXAPGOE-NRFANRHFSA-N 489.638 2.837 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O 223566290 QKQVLSOQJKBWTQ-KRWDZBQOSA-N 496.029 2.976 0 40 JFAB COc1ccc(-c2noc(CNC(=O)CCCN(c3cccc(OC)c3)S(C)(=O)=O)n2)cc1 223712513 LECYQCRLPGMBBQ-UHFFFAOYSA-N 474.539 2.616 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 224686465 VBASHCXUWYTXFQ-IBGZPJMESA-N 475.611 2.713 0 40 JFAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 224933935 YBNPUJWETGULHP-ZRBLBEILSA-N 483.609 2.916 0 40 JFAB CCOc1ccccc1N(CCCC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)NC)S(C)(=O)=O 225209009 XAZJCTHYENLCTI-IBGZPJMESA-N 475.611 2.795 0 40 JFAB COc1ccc(CNC(=O)[C@@H]2[C@H]3C(=O)N(CCC(C)C)[C@@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@@]2(C)O4)cc1 227144627 LXOPWKWDGZDGIV-WHGXEQJZSA-N 497.636 2.813 0 40 JFAB Cc1cc(C(=O)N[C@@H]2C[C@@H](Oc3cccc(F)c3)[C@H](O)[C@H]2N2CCN(c3ccccc3)CC2)on1 257228001 FRXYUUBYCALYTE-SDZTWWDVSA-N 480.540 2.624 0 40 JFAB Cn1nccc1C(=O)N1CCC(COc2cccc(Cl)c2)(CC(=O)N2CCOCC2)CC1 257234213 GSPGZKWBJWFXAN-UHFFFAOYSA-N 460.962 2.624 0 40 JFAB CCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2cc(C)on2)C3=O)cc1 408667335 SRIPXQUKDBOBGX-UHFFFAOYSA-N 477.429 2.756 0 40 JFAB Cc1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1 408671607 ZJNSBGYORJCAIN-VATUJKLESA-N 458.514 2.895 0 40 JFAB COc1cc([C@H](CC(=O)NCc2nc(-c3ccco3)no2)c2oc(C)cc(=O)c2O)ccc1O 524730158 XSNHXHLVLWNGBK-AWEZNQCLSA-N 467.434 2.849 0 40 JFAB biogenic CN(C)c1cc(N2CCC[C@](O)(CNCc3cccc(OCCN4CCCCC4)c3)C2)ncn1 585271698 GQAVVELWCXFSMJ-SANMLTNESA-N 468.646 2.528 0 40 JFAB COc1ccc(CN2[C@@H]3CN(C(=O)Nc4cccc(Cl)c4)C[C@@H]3OCCS2(=O)=O)cc1 1534645932 VUQDTWBYDAHWBT-UXHICEINSA-N 465.959 2.796 0 40 JFAB C[C@H]1CCCN(C(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)n2C)C1 931298 JCYQTBXHNOBAEA-INIZCTEOSA-N 463.629 2.617 0 40 JFAB COc1ccc(C(=O)N2CCC(c3nc(=O)c4nnn(Cc5ccc(F)cc5)c4[nH]3)CC2)cc1 1324839 FIQZVOSCBGVMDZ-UHFFFAOYSA-N 462.485 2.730 0 40 JFAB COc1cccc(C(=O)N2CCC[C@@H](c3nc(=O)c4nnn(Cc5ccc(F)cc5)c4[nH]3)C2)c1 1334635 BCALAEGVJUCKRD-QGZVFWFLSA-N 462.485 2.730 0 40 JFAB O=C(COc1ccccc1)N1C[C@@H]2C[C@H](C1)c1ccc(NS(=O)(=O)c3ccccc3)c(=O)n1C2 3841333 UVMFBADHZIUQHW-RBUKOAKNSA-N 479.558 2.674 0 40 JFAB biogenic,in-vitro CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCC(C)CC3)cc2c1 6196841 KSBIMSZACOWICP-KNQAVFIVSA-N 452.559 2.914 0 40 JFAB COC(=O)C1=C(C(=O)OC)[C@@H](CCc2ccccc2)N(c2ccccc2)C(C(=O)OC)=C1C(=O)OC 8386499 HEZMXIHXANXHGO-LJQANCHMSA-N 493.512 2.751 0 40 JFAB COc1ccccc1C(=O)NCc1nnc(S[C@H](C)C(=O)Nc2nc(C)c(C)s2)n1C 9303898 BMSBYCFSTOKUOB-CYBMUJFWSA-N 460.585 2.946 0 40 JFAB Cc1cc(=O)oc2c3c(cc(OCC(=O)N4CCN(c5ncccn5)CC4)c12)OC(C)(C)CC3 9340182 FKFXIOFMTWDFTA-UHFFFAOYSA-N 464.522 2.723 0 40 JFAB O=C1NC(=O)[C@@]2(Cc3c(nc4ccccn4c3=O)N3CCc4ccccc4[C@H]32)C(=O)N1C1CCCCC1 9358347 ZVQDVVATILRBAW-DWACAAAGSA-N 497.555 2.752 0 40 JFAB O=C(COc1ccccc1F)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(F)(F)F 9493601 VGIWQZUPTIGENO-UHFFFAOYSA-N 492.447 2.805 0 40 JFAB CCCCCCn1c(COc2ccccc2F)nnc1SCC(=O)N[C@@H]1CCS(=O)(=O)C1 9511196 GJSKLNPBJGBHAK-MRXNPFEDSA-N 484.619 2.972 0 40 JFAB COc1cccc(NC(=O)CSc2nc(C3CCCCC3)nc3c2c(=O)n(C)c(=O)n3C)c1 9517459 PNHAVEMTEXYIEG-UHFFFAOYSA-N 469.567 2.814 0 40 JFAB COc1ccccc1NC(=O)Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2ncccc21 9660675 LHTZMLQNKISMQD-UHFFFAOYSA-N 450.882 2.907 0 40 JFAB CCOC(=O)N1CCN(C(=O)CSc2nnc(NC(=O)Nc3ccc(F)cc3)s2)CC1 9743537 JJPXZZLIPFRLRO-UHFFFAOYSA-N 468.536 2.714 0 40 JFAB O=C(COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)NC(=O)NC12CC3CC(CC(C3)C1)C2 9788212 GGQKUXYYIOFBQU-UHFFFAOYSA-N 470.494 2.634 0 40 JFAB Cc1nnc(SCc2oc(-c3ccccc3)nc2CSc2nc(=O)c(C)n[nH]2)c(O)n1 9833539 GEFXZMIYZCDSAU-UHFFFAOYSA-N 455.525 2.912 0 40 JFAB C[C@@H]1Cc2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)ccc2N1S(=O)(=O)c1ccccc1 10325938 YHOVIIMBFROCGS-OAHLLOKOSA-N 471.560 2.726 0 40 JFAB CCOC(=O)c1c(C)oc2nc(COC(=O)[C@H]3CC(=O)N(c4ccccc4CC)C3)nc(N)c12 11285723 CKMPFRTZXWSEOX-HNNXBMFYSA-N 466.494 2.949 0 40 JFAB CN(Cc1ccccc1)C(=O)COC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1 11472373 KFILFACAFYSHCX-UHFFFAOYSA-N 458.580 2.996 0 40 JFAB Cc1cnc(C(=O)O[C@H](C)C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cn1 11480924 VBPFOCSWDYKWTI-CQSZACIVSA-N 466.947 2.797 0 40 JFAB Cc1cc(NC(=O)CCCNS(=O)(=O)c2ccc3c(c2)OCCCO3)ccc1N1CCCC1=O 11745617 YWECFULFERXCLZ-UHFFFAOYSA-N 487.578 2.980 0 40 JFAB CCn1c(SCC(=O)NCc2ccc(N3CCOCC3)nc2)nnc1-c1cccc(C)c1 12225230 UOQILJFCZBMXRH-UHFFFAOYSA-N 452.584 2.914 0 40 JFAB Cc1nn(C)c(C)c1CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1 12771876 XIOIYMKMVLZQNY-UHFFFAOYSA-N 459.399 2.809 0 40 JFAB O=C(c1ccc(N2C(=O)CCC2=O)cc1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 13004464 FTENKVFMLKTZSN-UHFFFAOYSA-N 495.479 2.506 0 40 JFAB CC(=O)c1ccc(NC(=O)CN2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1 13056441 MYRGZUCFTXOIIL-UHFFFAOYSA-N 469.485 2.853 0 40 JFAB CC1CCN(C(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)c2)CC1 13062837 HPZPVFMGLKGNIV-HOTGVXAUSA-N 472.991 2.553 0 40 JFAB C[C@H](NC(=O)CN1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1)c1ccc(Cl)cc1 13075572 ICSFVCCIMZSOKE-AWEZNQCLSA-N 457.930 2.802 0 40 JFAB CC[C@]1(c2ccc(Cl)cc2)NC(=O)N(CN2CCN(S(=O)(=O)c3cccc(F)c3)CC2)C1=O 13098123 KFSQGVFSWGXBPU-JOCHJYFZSA-N 494.976 2.600 0 40 JFAB O=C(CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)Nc1ccc(CN2CCCC2)cc1 14165480 ARGXRMCSEUVCSQ-XDHOZWIPSA-N 468.623 2.839 0 40 JFAB CCCCNC(=O)c1ccccc1NC(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC 14400818 UMGGUHRXKKRTNR-UHFFFAOYSA-N 461.540 2.740 0 40 JFAB O=c1cc(CN2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)nc2sccn12 15365869 BHMIWUPTIPTFBA-UHFFFAOYSA-N 492.932 2.935 0 40 JFAB CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)N2CCC[C@@H]2C(=O)O)CC1 15959964 TVQFQMQIUNXHDP-OPQOLIRYSA-N 453.580 2.534 0 40 JFAB biogenic C[C@H](OC(=O)CCS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1ccc2c(c1)CCC2 17107140 BMRXFHJVGRYPJW-HNNXBMFYSA-N 459.520 2.681 0 40 JFAB O=C(OCCN1C(=O)c2ccccc2C1=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1C(F)(F)F 18417311 QXEWJCOSTVQPJU-KRWDZBQOSA-N 496.463 2.698 0 40 JFAB COc1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CCN(C(=O)c3ccco3)CC2)cc1 19553526 INKOCIZQIFVAQH-QHCPKHFHSA-N 458.522 2.870 0 40 JFAB CC(C)Oc1ccc(N(CC(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)cc1 22427720 DZCXJQJXHBKYLP-MRXNPFEDSA-N 468.597 2.521 0 40 JFAB COc1cc(Br)c(S(=O)(=O)N(Cc2ccc(C(N)=O)cc2)C2CC2)cc1OC 23058218 BIGSCORWHKAOJA-UHFFFAOYSA-N 469.357 2.919 0 40 JFAB COCCn1c(-c2ccc(Cl)cc2)nn(CN2CCN(C(=O)[C@H]3CCCO3)CC2)c1=S 23425427 MUBCBVYKEGHCJB-GOSISDBHSA-N 466.007 2.662 0 40 JFAB O=C(N[C@@H](Cc1ccccc1)C(=O)NCc1nnc2ccc(C(F)(F)F)cn12)c1ccco1 32842998 QDSJYANBJWQVHE-INIZCTEOSA-N 457.412 2.999 0 40 JFAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)N1CCc2[nH]cnc2[C@H]1c1cc(OC)ccc1OC 36601665 ZNPILQNIRMTGFH-NFBKMPQASA-N 464.522 2.868 0 40 JFAB biogenic CCOc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)Cc3nnnn3C[C@@H]3CCCO3)cc2c1 57607948 AOLLWHGXWPTDEM-QFIPXVFZSA-N 475.553 2.690 0 40 JFAB Cc1cc(C(=O)CN2CCN(CC(=O)Nc3ccc(F)cc3)CC2)c(C)n1C[C@@H]1CCCO1 84079637 DCXAPPSLPFNEFL-QFIPXVFZSA-N 456.562 2.862 0 40 JFAB CN(C)c1ccc(C(=O)N2CCN(C(=O)c3nnn4c3CO[C@H](c3ccc(Cl)cc3)C4)CC2)cc1 97138367 JKEXMACCWGQIGV-QFIPXVFZSA-N 494.983 2.867 0 40 JFAB CCc1ccc(C(=O)N2CCN(C(=O)c3nnn4c3CO[C@H](c3ccc(F)cc3)C4)CC2)cc1 97943498 IOFVABVKHWRRLM-QFIPXVFZSA-N 463.513 2.849 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O 222436907 IAQISMVHAWCKLI-LJQANCHMSA-N 475.611 2.713 0 40 JFAB CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 222891023 ZZTXGIHGPLIHKR-QGZVFWFLSA-N 466.003 2.620 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 223168102 HRBLILGALVXHSO-LJQANCHMSA-N 469.966 2.799 0 40 JFAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 224986389 BOFWJQQSLCRUFM-RTBURBONSA-N 475.611 2.793 0 40 JFAB CS(=O)(=O)N(CCCC(=O)NCC1(c2ccccc2)CCOCC1)c1ccc2c(c1)OCO2 225134622 JZQSCGSIZWPORS-UHFFFAOYSA-N 474.579 2.826 0 40 JFAB CN(Cc1nc(-c2cccs2)no1)C(=O)CN(Cc1ccccc1Cl)S(C)(=O)=O 225237624 NWVNLYGIFUTTEL-UHFFFAOYSA-N 454.961 2.872 0 40 JFAB Cc1ccc(CN(C(=O)CN(c2cccc(F)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1 225525944 IUOSRGAPKKTTNS-SFHVURJKSA-N 463.575 2.842 0 40 JFAB CC(C)CS(=O)(=O)N1CC2(CCN(CC(=O)N3CC(=O)Nc4ccccc43)CC2)CCC1(C)C 257300688 RVHWVWCOFRSWSP-UHFFFAOYSA-N 490.670 2.914 0 40 JFAB Cc1csc(Nc2cccc(C(=O)N3CC[C@H](n4cc(C)c(O)nc4=O)[C@@](C)(O)C3)c2)n1 257309601 UBOMKIRAFYLQIA-JTSKRJEESA-N 455.540 2.604 0 40 JFAB COCCNC(=S)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2CCC[C@H](C)C2)n1 260739749 OQEKNKJRVOXKQK-IBGZPJMESA-N 469.659 2.972 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC(C)=O)c(=O)n2[C@H]1c1ccc(F)cc1 408776882 ROHZXHPWYFOZLL-WLJFKGHSSA-N 480.517 2.863 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3cccc(C(=O)O)c3C)c(=O)n2[C@H]1c1cccs1 408871607 ZZKOMAYUCBFOTD-XGHXRCDJSA-N 483.571 2.888 0 40 JFAB Cc1ncsc1C(=O)N1CC[C@]2(C1)c1cccn1-c1ncccc1N2CC(=O)NC(C)C 585106938 LRDKRJHWSWZUTF-QHCPKHFHSA-N 450.568 2.723 0 40 JFAB O=C(CN1CCO[C@@]2(CCCCc3ccccc3OCCNC2=O)C1)Nc1nnc(C2CCC2)s1 643554596 MAGOVOSBESHLPY-VWLOTQADSA-N 499.637 2.737 0 40 JFAB CC(C)C[C@H](NC(=O)CCc1cccc(C2CCNCC2)n1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O 2037879634 IMJMFSPIBREVHF-DQEYMECFSA-N 494.636 2.824 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](c3nc(O)c4nnn(Cc5ccc(F)cc5)c4n3)C2)cc1 6161904 GHBNIOGEQWTQHC-QGZVFWFLSA-N 482.541 2.991 0 40 JFAB CCC[C@H](C(=O)NCCC(C)C)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(OC)c(OC)c1 6501484 GUIODAYLINWJQD-OAHLLOKOSA-N 491.614 2.819 0 40 JFAB CCOc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCN(C(=O)[C@@H]3CCCN3)CC2)cc1 8789264 DYSGQTLRJDBXLQ-DQEYMECFSA-N 492.620 2.742 0 40 JFAB biogenic Cc1ccc(N2C[C@H](C(=O)Nc3nnc(SCC(=O)Nc4cc(C)on4)s3)CC2=O)cc1 8830517 IFKILYWTXHDJSC-CYBMUJFWSA-N 472.552 2.865 0 40 JFAB CCOC(=O)N1CCN(C(=O)/C(=C/c2ccc(OC)c(OC)c2)NC(=O)c2cccs2)CC1 8920187 ZNHKODBBYRPEOX-VKAVYKQESA-N 473.551 2.837 0 40 JFAB CCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H](CCSC)NC(=O)c2ccccc2)cc1 8945553 BPLZIFZTSVRXCF-LJQANCHMSA-N 458.536 2.897 0 40 JFAB O=C(N[C@H](Cc1ccccc1)C(=O)N1CCC2(CC1)NCCc1nc[nH]c12)c1cccc(F)c1 8996607 TUPSKVATTVWLSH-JOCHJYFZSA-N 461.541 2.554 0 40 JFAB CN(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)Cc1ccccc1N1CCOCC1 9220492 UOMAROHQBDSPFH-UHFFFAOYSA-N 486.638 2.768 0 40 JFAB COc1cc(NC(=O)COC(=O)[C@@H](CC(C)C)N2C(=O)c3ccccc3C2=O)cc(OC)c1OC 9317458 JYGFZQAJZMCHJQ-GOSISDBHSA-N 484.505 2.905 0 40 JFAB O=C(CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2)OCC(=O)c1ccc(F)cc1 9439912 PZGBQKMKTGFFII-UHFFFAOYSA-N 465.499 2.862 0 40 JFAB O=C(Cn1c(=O)c(=O)n(Cc2ccccc2)c2ccc(Cl)cc21)NC[C@@H]1COc2ccccc2O1 9494304 CQSKHNVLYPRVFG-LJQANCHMSA-N 491.931 2.821 0 40 JFAB O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(NC(=O)c2ccco2)cc1 9548395 YOWPUPKVJIRQMN-UHFFFAOYSA-N 455.492 2.805 0 40 JFAB CCCCN(C(=O)COC(=O)c1cc2c(s1)CC[C@@H](C)C2)c1c(N)n(CCC)c(=O)[nH]c1=O 9584785 ALYOOGOLPQTRBY-CQSZACIVSA-N 476.599 2.705 0 40 JFAB O=C(CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)Nc1cc2[nH]c(=O)[nH]c2cc1Br 9618972 LQPRSPIHYLVRTC-UHFFFAOYSA-N 485.342 2.537 0 40 JFAB CCOc1cc(C(=O)OCC(=O)N[C@@H]2CCCc3ccccc32)ccc1OCC(=O)N1CCOCC1 9630841 LHUQMWYROVSFPT-JOCHJYFZSA-N 496.560 2.674 0 40 JFAB CN(C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C[C@H]1CCCO1)[C@H]1CCS(=O)(=O)C1 9662763 UHIACCARCKAQEZ-DLBZAZTESA-N 485.031 2.515 0 40 JFAB CSc1nc2nc(C)c(CC(=O)N3C[C@@H](C(=O)N4CCCCC4)Oc4ccccc43)c(C)n2n1 9727570 QWUUVPHGSAUDJA-FQEVSTJZSA-N 480.594 2.812 0 40 JFAB CC(C)c1ccc([C@@]2(C)NC(=O)N(CC(=O)N(C3CCCC3)[C@@H]3CCS(=O)(=O)C3)C2=O)cc1 9876949 ZEYUWBXUGWPHQN-HYBUGGRVSA-N 475.611 2.535 0 40 JFAB COc1ccc(-c2nc(CC(=O)NCCCN3C(=O)NC4(CCCC4)C3=O)cs2)cc1OC 10425394 SOJGXDRCOYHQDU-UHFFFAOYSA-N 472.567 2.741 0 40 JFAB CCOc1ccc(S(=O)(=O)N(CC)CC)cc1NS(=O)(=O)c1ccc(C(=O)OC)cc1 12556997 DDNLJBVOODKKTE-UHFFFAOYSA-N 470.569 2.703 0 40 JFAB COc1cccc(NC(=O)Cn2c(=O)/c(=C\c3ccc(C)o3)s/c2=C\C(=O)C(C)(C)C)c1 12565701 NEYRWVXMTRUWGT-ICJXNECUSA-N 454.548 2.683 0 40 JFAB Cc1cccc(-n2ccnc2SCC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1 12627236 GZAFXKXAZRNETA-UHFFFAOYSA-N 470.620 2.947 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)CCc3nc(-c4ccccc4)no3)CC2)cc1 12815256 YLAKVWVCDKAFKT-UHFFFAOYSA-N 454.552 2.901 0 40 JFAB CC[C@H](C)N(C(=O)COc1ccccc1C(=O)NCc1ccccc1)[C@H]1CCS(=O)(=O)C1 12854388 OSBOZLPHFXGLTM-ICSRJNTNSA-N 458.580 2.810 0 40 JFAB O=C(NCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1)C1CCCCC1 12894530 OMCKLHPOTLARDQ-UHFFFAOYSA-N 462.399 2.523 0 40 JFAB CCC(C)(C)NC(=O)[C@@H](c1cccc(OC)c1)N(CCOC)C(=O)Cn1nnc2ccccc21 13024468 JGQAOSFTVQGUCN-HSZRJFAPSA-N 467.570 2.961 0 40 JFAB CCOc1ccc([C@H](C(=O)NCc2ccco2)N(CCOC)C(=O)Cn2nnc3ccccc32)cc1 13502476 AUKQLNKEQSYMPZ-RUZDIDTESA-N 491.548 2.956 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCC(=O)Nc3ccc(Cl)cc3)CC2)cc1 13608490 MWCSJMPANKSWPH-UHFFFAOYSA-N 479.986 2.894 0 40 JFAB COc1ccc(N2C(=O)[C@@H](C)CS2(=O)=O)cc1S(=O)(=O)Nc1ccccc1OC(C)C 13691674 LYRNZEABBCYCBA-AWEZNQCLSA-N 468.553 2.596 0 40 JFAB CCc1nnc(NC(=O)[C@@H]2CC(=O)N(c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)C2)s1 13941745 OXIFCVKDEQKEBK-OAHLLOKOSA-N 477.612 2.513 0 40 JFAB C[C@H]1CCCN(S(=O)(=O)c2ccc(C(=O)NC[C@H](c3cccs3)N3CCOCC3)cc2)C1 14120244 OIECETOFNCRWLN-GHTZIAJQSA-N 477.652 2.972 0 40 JFAB CCOc1ccc(NC(=O)CCn2c(=O)n(C)c3ccccc32)cc1S(=O)(=O)N(CC)CC 14778892 YSPZPACNGZEDCV-UHFFFAOYSA-N 474.583 2.798 0 40 JFAB C[C@H](OC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)C(=O)Nc1cccnc1Cl 15686993 CAAUTPJRNPZEPX-LBPRGKRZSA-N 488.349 2.593 0 40 JFAB CCOC(=O)c1s/c(=N\C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)n(C)c1C 16837234 AYJUCTJMDCQRAM-MRTGLHLOSA-N 479.624 2.979 0 40 JFAB CCOC(=O)N1CCC(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)CC1 19006014 NZVKENRTISZLKZ-UHFFFAOYSA-N 475.970 2.617 0 40 JFAB CCCN1CCN([C@@H](c2cc3ccc(OC)cc3[nH]c2=O)c2nnnn2Cc2ccc(F)cc2)CC1 19503453 KKDMGKGXCHDBQF-DEOSSOPVSA-N 491.571 2.828 0 40 JFAB CNC(=O)NC(=O)CSc1nc2nnc(-c3ccccc3)c(-c3ccccc3)c2c(=N)n1C 19897665 JZYQUCNRUQFCTB-UHFFFAOYSA-N 459.535 2.724 0 40 JFAB Cn1c(=O)n(C)c2cc(S(=O)(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)ccc21 20310776 IBOTXGHNKIHMEL-UHFFFAOYSA-N 476.602 2.973 0 40 JFAB COc1ccc2[nH]c3c(c2c1)CCN[C@H]3c1c(O)n(C)c(=O)n(-c2ccc(Cl)cc2)c1=O 20757641 KGDWFYUNNWPERP-FQEVSTJZSA-N 452.898 2.620 0 40 JFAB biogenic O=C(c1cccc(Cl)c1)N1CCCc2cc(S(=O)(=O)NCCN3CCOCC3)ccc21 20767378 OJFGYZZBOOYSKV-UHFFFAOYSA-N 463.987 2.544 0 40 JFAB O=C(CN1CCN(Cc2cc(=O)n3ccsc3n2)CC1)N[C@@H](c1ccccc1)c1cccs1 22780758 LHADIXBNRHSQAZ-QHCPKHFHSA-N 479.631 2.841 0 40 JFAB CCOCCCn1c(=O)c2ccccc2n2c(S[C@H](C)C(=O)Nc3cc(C)no3)nnc12 22982830 RIMBSROLGQYKQW-CQSZACIVSA-N 456.528 2.887 0 40 JFAB O=C(CSc1ncccc1C(=O)N1CCN(Cc2ccncc2)CC1)Nc1ccc2c(c1)OCO2 23800889 WRTTVOOSKCSPSQ-UHFFFAOYSA-N 491.573 2.894 0 40 JFAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)cc1C(=O)NC(C)C 26112380 WVBPWPDHTWVUGE-INIZCTEOSA-N 475.567 2.543 0 40 JFAB O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)C1CCN(S(=O)(=O)c2ccccc2)CC1 32000636 BSXSEPJQVLMYLM-UHFFFAOYSA-N 455.580 2.891 0 40 JFAB O=C(NCc1ccc(OCC(F)(F)F)cc1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 32895449 XCNNSSVFRXYIHU-UHFFFAOYSA-N 471.501 2.985 0 40 JFAB Cc1cccn2c(=O)cc(COc3ccccc3NC(=O)CN3C(=O)c4ccccc4C3=O)nc12 33067868 NENYFAVWPLOKNP-UHFFFAOYSA-N 468.469 2.817 0 40 JFAB Cc1cccc(Oc2nccn3c(=O)n(CC(=O)N4CCN(c5ccccc5F)CC4)nc23)c1C 33309010 XEAFRMPZWOOWKC-UHFFFAOYSA-N 476.512 2.788 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N3CCC[C@H]3c3ccc4c(c3)OCCO4)CC2)cc1C 35362504 BZINCVSJUZFTMR-QHCPKHFHSA-N 499.633 2.745 0 40 JFAB Cc1ccc(S(=O)(=O)Cn2nnnc2[C@H](c2ccc(F)cc2)N2CCC(C(=N)O)CC2)cc1 57671796 DFXKAIVZKVRQBW-FQEVSTJZSA-N 472.546 2.889 0 40 JFAB CC(C)(C)OC(=O)N1CCC(CN2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)CC1 62588329 SNLFBCFCBZLOHC-UHFFFAOYSA-N 481.644 2.645 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3ccccn3)CC2)NC(=O)N[C@H]1c1cccc(Cl)c1 67205183 VKRODGRVSGZZTL-NRFANRHFSA-N 455.946 2.728 0 40 JFAB COc1cccc(N2CCN(Cc3coc(=O)c(CN4CCN(c5ccccc5)CC4)c3O)CC2)c1 79489243 WNSJQYLZVQIKIL-UHFFFAOYSA-N 490.604 2.998 0 40 JFAB COc1cc2c(cc1OC)CC(=O)N(CC(=O)Nc1ccc(C(=O)c3nccn3C)cc1)C=C2 95473368 RLULNAYPRLOKPA-UHFFFAOYSA-N 460.490 2.662 0 40 JFAB CCOC(=O)Cn1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)c2ccccc21 108945311 KJYADKBPEULERA-YVLHZVERSA-N 451.435 2.677 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 222392998 GRQDMXGCTUBTJW-SFHVURJKSA-N 463.575 2.844 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O 223518550 ZEYKNAIUMIXROR-MRXNPFEDSA-N 496.427 2.769 0 40 JFAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 224292105 BTIGHELEXCXGKA-QGZVFWFLSA-N 481.565 2.920 0 40 JFAB CN1CCN(S(=O)(=O)Cc2ccc(C(=O)NCc3cccc(CN4CCCCC4)c3)cc2)CC1 224688036 UPIBMMPBENDNRC-UHFFFAOYSA-N 484.666 2.680 0 40 JFAB C[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 224991431 RDMLWACNJONAOW-IBGZPJMESA-N 497.617 2.740 0 40 JFAB Cc1cccc(-c2noc(CN(C)C(=O)[C@H](C)Oc3ccc(N(C)S(C)(=O)=O)cc3)n2)c1 225510606 TUNTXEMTBVNAOS-INIZCTEOSA-N 458.540 2.867 0 40 JFAB O=C(C[C@H]1CN(C(=O)c2cnco2)CC[C@@H]1Oc1cccc(Br)c1)N1CCOCC1 257334681 YGYZXXGPNAEXHB-YJBOKZPZSA-N 478.343 2.596 0 40 JFAB COc1ccccc1OC[C@@H](C)NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 260901774 NTYIODFKKKYCHH-SJORKVTESA-N 450.532 2.819 0 40 JFAB CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 260980865 NZCUHIMGYVRIPY-PMACEKPBSA-N 489.638 2.836 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccc(C)cc43)c(=O)n2[C@@H]1c1ccc(F)cc1 409118019 SBEAWZHUBGTMGA-GOBJLOIFSA-N 477.517 2.568 0 40 JFAB COc1cc([C@@H](CC(=O)NCCc2nc(-c3ccco3)no2)c2oc(C)cc(=O)c2O)ccc1O 524731687 HMXPEPNPBSYWLK-OAHLLOKOSA-N 481.461 2.892 0 40 JFAB biogenic O=c1[nH]c2cc3c(cc2cc1CN(Cc1nnnn1Cc1ccco1)C1CCCC1)OCCO3 1373972 JGXTWDPLHZCOSK-UHFFFAOYSA-N 462.510 2.872 0 40 JFAB CCOC(=O)[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(CC(=O)OC)ccc2O1 1399725 XBWQDTPRXVHDRY-GOSISDBHSA-N 487.452 2.940 0 40 JFAB O=C(N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccccc1)c1ccc(Cl)cc1Cl 1839967 LHCWIEYZQSRJAB-LJQANCHMSA-N 499.232 2.972 0 40 JFAB COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3ccccc3C)[nH]c2=O)cc1OC 2712598 VQHIKVRGOFYNLT-UHFFFAOYSA-N 469.523 2.661 0 40 JFAB O=C(OCC(=O)N1CCc2ccccc21)c1cc(S(=O)(=O)NCc2ccccc2)ccc1O 3269442 IEGDGKMUKYTWGD-UHFFFAOYSA-N 466.515 2.617 0 40 JFAB O=C(c1ccccc1)N1C[C@@H]2C[C@H](C1)c1ccc(NS(=O)(=O)c3cccs3)c(=O)n1C2 3841444 ITJPATOQGRVAEO-DOTOQJQBSA-N 455.561 2.970 0 40 JFAB biogenic,in-vitro COc1ccc(S(=O)(=O)NC[C@H](c2ccco2)S(=O)(=O)c2cccs2)cc1OC 8601888 SWPQEUMUJGCMDB-QGZVFWFLSA-N 457.551 2.852 0 40 JFAB COc1cc([C@H]2OC(=O)[C@@H]3[C@H](c4cc(OC)c(OC)c(OC)c4)OC(=O)[C@@H]23)cc(OC)c1OC 8655239 CXVHFGPMGPBZMK-FGYAAKKASA-N 474.462 2.867 0 40 JFAB CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)Cc2coc3cc(O)ccc23)cc1 8753676 WEGWVQXFGWXWEZ-CQSZACIVSA-N 460.508 2.938 0 40 JFAB Cc1nn(S(=O)(=O)c2ccc(OC(C)C)cc2)c(C)c1S(=O)(=O)N1CCC[C@@H](C)C1 8754936 UVVZWIJLMNENCV-OAHLLOKOSA-N 455.602 2.945 0 40 JFAB COC(=O)c1c(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)sc(C)c1C 9233768 DWCTXZDSNYNDLN-CABYKGFESA-N 483.521 2.722 0 40 JFAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(CCc3ccccc3)CC1)n2Cc1cccc2ccccc12 9291541 LBAHGVPRFGETTE-UHFFFAOYSA-N 494.599 2.990 0 40 JFAB COc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1C(=O)N1CCCCC1 9356462 NRSSUVUXIXWDPX-UHFFFAOYSA-N 484.578 2.920 0 40 JFAB CCN(Cc1ccccc1)C(=O)COC(=O)/C=C/C(=O)OCC(=O)N(CC)Cc1ccccc1 9403604 MWBDBDLZHXTSNP-FOCLMDBBSA-N 466.534 2.726 0 40 JFAB CN1C(=O)N(C)C(=O)C2(Cc3c(Cl)cccc3N3CCN(c4ccccc4F)C[C@@H]32)C1=O 9430467 FUWDTBSQXLJNJN-LJQANCHMSA-N 456.905 2.767 0 40 JFAB CC(C)CN(C(=O)COC(=O)c1c(NC(=O)C(C)C)sc2c1CCC2)[C@H]1CCS(=O)(=O)C1 9507196 MLHMEWFSGHRZEU-HNNXBMFYSA-N 484.640 2.660 0 40 JFAB CCN(CC)S(=O)(=O)c1cc(NC(=O)CSc2nc3nc(C)cc(C)n3n2)ccc1C 9507565 RAFQFBNAKQZEKO-UHFFFAOYSA-N 462.601 2.811 0 40 JFAB CC(=O)Nc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1 9508885 QIBNLJRRKWZSMC-UHFFFAOYSA-N 473.551 2.846 0 40 JFAB CCn1nccc1NC(=O)c1cccc(S(=O)(=O)N(C)c2c(C)n(C)n(-c3ccccc3)c2=O)c1 9581404 LKPPSLUPYJOXPN-UHFFFAOYSA-N 494.577 2.778 0 40 JFAB O=C(CN1C(=O)C(=O)N(Cc2ccccc2)C1=O)Nc1ccccc1C(=O)NCCc1ccccc1 9619345 CUZJFXFYNWWCSE-UHFFFAOYSA-N 484.512 2.589 0 40 JFAB Cc1cc(=O)c(C(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)nn1-c1ccccc1Cl 9782998 IONNCIHELCZKPQ-LFIBNONCSA-N 498.992 2.953 0 40 JFAB C[C@H](Sc1nnc(-c2ccco2)n1C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9793417 BKVIYKSSZXBVCN-AWEZNQCLSA-N 461.569 2.979 0 40 JFAB COc1ccc(CCNC(=O)CSc2nnc3ccc(-c4cccnc4)nn23)cc1OC 9829180 BZPQXRFYXFVOSP-UHFFFAOYSA-N 450.524 2.655 0 40 JFAB CCCCn1c(=O)c2c(nc3n(CCc4ccc(OC)c(OC)c4)c(C)c(C)n23)n(C)c1=O 9829524 GJCYWSDKLLZNTR-UHFFFAOYSA-N 453.543 2.826 0 40 JFAB Cc1c(C)n2c3c(=O)n(Cc4ccccc4Cl)c(=O)n(C)c3nc2n1CCCn1ccnc1 10103976 CZTZZZMHJJWANX-UHFFFAOYSA-N 465.945 2.755 0 40 JFAB CCOC(=O)C1=C(CS(=O)(=O)c2ccc(C)c(C)c2)NC(=O)N[C@@H]1c1ccc(O)c(OC)c1 10433669 GATGPAKHJVMSEI-OAQYLSRUSA-N 474.535 2.663 0 40 JFAB CC(C)NS(=O)(=O)Cc1ccccc1CNC(=O)CNC(=O)c1ccc(Cl)c(Cl)c1 10707609 NXSSYZDYWPGECB-UHFFFAOYSA-N 472.394 2.867 0 40 JFAB CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)OCc3cn4cccc(C)c4n3)CC2)c1 12629628 FBAJOSGSXCPXSQ-UHFFFAOYSA-N 455.536 2.989 0 40 JFAB COc1ccccc1OCCNC(=O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 12918516 SJSFZHHFEOMEMQ-UHFFFAOYSA-N 487.500 2.809 0 40 JFAB CCNC(=O)NC(=O)[C@H](c1ccccc1)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1 12925882 WGGSOSXJJFWZON-QFIPXVFZSA-N 451.523 2.940 0 40 JFAB C[C@H](OC(=O)c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)C(=O)Nc1ccc(C(N)=O)cc1 13063396 XKEWPFQDGRMKJD-AWEZNQCLSA-N 485.493 2.909 0 40 JFAB CSCC[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)N1CCC2(CC1)NCCc1nc[nH]c12 13550994 BLGZQJJINCZBSF-GOSISDBHSA-N 462.019 2.578 0 40 JFAB CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(OC)cc2)C1)C(=O)Nc1ccccn1 13626288 QRFDODZXFMMNPP-SVMVAKDDSA-N 488.610 2.661 0 40 JFAB COc1ccccc1N1C[C@@H](C(=O)NCC(=O)Nc2ccc(Br)cc2C)CC1=O 17958491 QRUPBJVOMFOKFD-AWEZNQCLSA-N 460.328 2.874 0 40 JFAB C[C@H](C(=O)NC(C)(C)C)N(C(=O)C[S@@](=O)CC(=O)Nc1ccc(F)cc1)C1CCCCC1 19941148 AGGASFJSLBCQIJ-HEJPQYQCSA-N 467.607 2.977 0 40 JFAB CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3CCOC)N3CCN(C4CCCCC4)CC3)cc2c1 19973311 KFLRIJVJDIQPLZ-XMMPIXPASA-N 495.628 2.599 0 40 JFAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2cccnc2)cc1Cl 20006055 BNKBDWAMROTHAA-HXUWFJFHSA-N 459.955 2.950 0 40 JFAB Cn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)Nc1ccc(F)c(F)c1 20416226 UUPOYGXZNKDKBR-UHFFFAOYSA-N 485.513 2.929 0 40 JFAB CCc1ccc(N2C[C@H](C(=O)O[C@@H](C)C(=O)NCC(=O)Nc3ccc(F)c(F)c3F)CC2=O)cc1 23868652 UPKYGWRXDVRIFG-DZGCQCFKSA-N 491.466 2.706 0 40 JFAB O=C(C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1)N1CCCC[C@H]1c1nc2ccccc2s1 24384728 GGLNUIADUYTEJV-YOEHRIQHSA-N 460.581 2.515 0 40 JFAB COCCn1cnc2c1c(=O)n(C[C@@H](O)COc1ccc(C(C)(C)C)cc1C)c(=O)n2CC(C)C 25052131 OKFLQYVZKUFESJ-HXUWFJFHSA-N 486.613 2.708 0 40 JFAB COc1cc2c(cc1OC)CN(C(=O)COC(=O)c1ccccc1SCC(=O)NC1CC1)CC2 25780196 XDVQUJGEDILECC-UHFFFAOYSA-N 484.574 2.816 0 40 JFAB Cn1ncc2c(=O)n(CC(=O)N[C@H](c3ccccc3)c3ccc4nc(C(F)(F)F)[nH]c4c3)cnc21 26130306 KDANFNUWYPAJMA-LJQANCHMSA-N 481.438 2.931 0 40 JFAB O=C(NCCCN1C(=O)NC2(CCCC2)C1=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1 36719401 OOVUDRGZGYSNII-UHFFFAOYSA-N 458.522 2.919 0 40 JFAB Cc1nccn1-c1ccccc1CNC(=O)[C@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1 38754179 HAWBCEBZAMZWTD-HXUWFJFHSA-N 460.943 2.678 0 40 JFAB CC[C@H]1CCCCN1c1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1cc(OC)c(OC)c(OC)c1)CC(=O)N2 40390540 GOWFFJGARZCUAZ-GJZGRUSLSA-N 485.541 2.629 0 40 JFAB O=C(Cn1nc(N2CCN(Cc3ccccc3)CC2)ccc1=O)NCc1ccccc1Cl 44916571 SRJLFDKWXKYVGH-UHFFFAOYSA-N 451.958 2.535 0 40 JFAB CC(C)[C@H](NC(=O)c1cccs1)C(=O)NCc1cccc(S(=O)(=O)N2CCCCC2)c1 58244579 BUZSLZKWYCNCNX-FQEVSTJZSA-N 463.625 2.994 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3O)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 59418465 LSANTBXVGJEFGI-WLJFKGHSSA-N 480.542 2.521 0 40 JFAB Cc1cc(C(=O)Nc2ccc([C@@H](O)[C@H]3COCC(=O)N3Cc3ccc(F)cc3)cc2)n(C)n1 67896590 UZJUNNOUJYFWFB-FYYLOGMGSA-N 452.486 2.581 0 40 JFAB biogenic,in-vitro CC(C)n1cnc([C@@H]2CN(S(C)(=O)=O)c3ccc(C(=O)NCCc4cccc(F)c4)cc32)n1 96156481 IXCKHWQWDKSBMI-HXUWFJFHSA-N 471.558 2.882 0 40 JFAB O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)[C@@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O 101367090 ZIMQAIQBTNFMDR-SAHWJRBASA-N 488.544 2.962 0 40 JFAB O=C1c2ccccc2C(=O)N1CCCSC(=S)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2 113481167 XKPXXCXSCLBSFY-HOTGVXAUSA-N 453.589 2.972 0 40 JFAB COC(=O)[C@@H]1CN(C(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2)c2ccccc2O1 222652780 WDBUQEONUMMBLL-QHCPKHFHSA-N 496.541 2.511 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 223391689 MYWZFPLULQEXEC-OAQYLSRUSA-N 475.611 2.631 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1nnc(NC(=O)c2ccc(C)cc2)s1 224076675 GIWIJYJUKMIBGI-UHFFFAOYSA-N 492.535 2.703 0 40 JFAB CN1CCN(S(=O)(=O)c2cccc(C(=O)NCc3ccccc3CN3CCCCC3)c2)CC1 224842323 FHCUEQOWRVQKNA-UHFFFAOYSA-N 470.639 2.539 0 40 JFAB Cc1ccc2c(c1)O[C@H](C(=O)NC[C@@H]1COc3ccccc3O1)CN2S(=O)(=O)c1ccccc1 225268496 UJQMMHOXHSZGJB-KOSHJBKYSA-N 480.542 2.908 0 40 JFAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ncn[nH]2)Cc2cccc(C)c2)cc1 226031365 KEXYYIRAERJFMY-UHFFFAOYSA-N 459.597 2.521 0 40 JFAB COc1ccc(CCNC(=O)[C@H]2CN(C)C[C@@H]2c2cccc(CNC3CCNCC3)c2)cc1 257210525 BUZPVONLJJAISX-FTJBHMTQSA-N 450.627 2.541 0 40 JFAB COc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1 260720304 GPROHRZPAJSZLE-QGZVFWFLSA-N 479.574 2.542 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@H](C)c3cc(OC)ccc3OC)C2)cc1 260764550 JYDWTMVTFPACQL-IAGOWNOFSA-N 462.568 2.991 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC(C)C)cc1 260844494 BUBLCHZCKWGPDH-GOSISDBHSA-N 463.575 2.697 0 40 JFAB NC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)NC3CCCC3)cc2Cl)cc1 408583999 LCYXAJFNVDNPKR-UHFFFAOYSA-N 451.932 2.677 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@H](C)N(c1ccc(Cl)cc1)S(C)(=O)=O 408630946 YHKPTAHTMTUWPC-LBPRGKRZSA-N 470.931 2.937 0 40 JFAB Cc1ccc(Cl)cc1N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)S(C)(=O)=O 667393 TYAHDBXCVDWELU-UHFFFAOYSA-N 486.015 2.838 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN([C@@H]3CC(=O)N(c4ccc(Cl)cc4)C3=O)CC2)cc1C 2623517 WBWWEZOPMZLAGJ-HXUWFJFHSA-N 461.971 2.595 0 40 JFAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCC(=O)NC(=O)NCc2ccco2)c1 3431575 AMYCZZZYHPDKAY-INIZCTEOSA-N 497.529 2.602 0 40 JFAB CCOc1cc([C@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@H]2C(=O)c2ccc(OC)cc2)ccc1O 4388724 KGUWKAPJHDUIMD-HLIPFELVSA-N 454.401 2.903 0 40 JFAB CCOC(=O)Cc1csc(NC(=O)CSc2nnc(COc3cccc(C)c3)n2C)n1 6547333 QZJZLHSUZLRMMZ-UHFFFAOYSA-N 461.569 2.995 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1 9508362 JMOOKQDDNUIYTC-UHFFFAOYSA-N 495.623 2.763 0 40 JFAB C[C@@H]1Sc2ccc(C(=O)N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)cc2NC1=O 9514585 ZADLVAYWIXTHMF-ZDUSSCGKSA-N 465.984 2.919 0 40 JFAB Cc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)NC4CCCCC4)nn23)cc1 9578497 IFZZEWKSRHYYFN-UHFFFAOYSA-N 452.584 2.946 0 40 JFAB C[C@H](NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)c1ccc(-n2ccnc2)cc1 9711902 ORCCYYCUNSETRK-INIZCTEOSA-N 458.515 2.523 0 40 JFAB CCN(CC)CCn1c2c(c(SCC(=O)Nc3ccc(C(=O)OC)cc3)nc1=O)CCCC2 9747049 DMJKJBNOMGEJIL-UHFFFAOYSA-N 472.611 2.981 0 40 JFAB CC[C@@H]1CCCCN1C(=O)COC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 11052509 KFKSKEDSDXPFNG-OAHLLOKOSA-N 468.480 2.694 0 40 JFAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)CNc2cccc(S(=O)(=O)N3CCCC3)c2)c1 12521706 CMBONPJLQVAPQD-UHFFFAOYSA-N 494.639 2.552 0 40 JFAB CN1CCN(S(=O)(=O)c2ccc(NCCCCCc3nc(-c4cccs4)no3)nc2)CC1 12567618 GRGNZIQRWJFQTI-UHFFFAOYSA-N 476.628 2.954 0 40 JFAB COc1cc2c(cc1OC)CN1C(=O)N(CCCCCC(=O)NCc3cccnc3)C(=O)[C@@H]1C2 12664546 ZQSDNOCDIBHHJC-FQEVSTJZSA-N 466.538 2.665 0 40 JFAB biogenic CCN(CC)S(=O)(=O)N1CCN(C(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)CC1 12792488 AGXDNGIIZMWIRL-UHFFFAOYSA-N 467.595 2.884 0 40 JFAB CCOC(=O)N1CCC(NC(=O)c2csc(S(=O)(=O)N3CCc4ccccc4C3)c2)CC1 12814161 GINJQSLIHQOXEF-UHFFFAOYSA-N 477.608 2.846 0 40 JFAB COCCN(C(=O)Cc1coc2cc(C)c(C)cc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12905126 MBKYXOLKLDAHSY-UHFFFAOYSA-N 476.533 2.752 0 40 JFAB CCN(C(=O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)C1CCCCC1 12924701 CMXFVDWWLOOYFR-UHFFFAOYSA-N 472.449 2.937 0 40 JFAB C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N(C)C[C@@H]1COc2ccccc2O1 13119825 FIWCJILRYLOFEE-PKOBYXMFSA-N 459.568 2.570 0 40 JFAB COC(=O)C1=C(C)N=c2s/c(=C/C=C/c3ccccc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 13370629 MBIWEANMEBXARK-IJCQMWSFSA-N 474.538 2.999 0 40 JFAB CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)NCc1ccco1 13627196 SQRLBNVICWLKHW-FVJLSDCUSA-N 479.574 2.667 0 40 JFAB CCOc1ccc(N2C(=O)[C@@H](C)CS2(=O)=O)cc1S(=O)(=O)N1CCCc2ccccc21 13692020 ZZMGALACTCZPNC-HNNXBMFYSA-N 464.565 2.539 0 40 JFAB O=C(/C=C/c1ccccc1OC(F)F)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 14778740 PDKKSOXXRXJGBZ-RMKNXTFCSA-N 494.516 2.996 0 40 JFAB CCCCOC(=O)c1ccc(-n2c(-c3ccco3)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1 15107163 ZZGJQYKLMXFITC-UHFFFAOYSA-N 461.478 2.893 0 40 JFAB C[C@@H](OC(=O)CCS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1ccc2c(c1)CCC2 17107138 BMRXFHJVGRYPJW-OAHLLOKOSA-N 459.520 2.681 0 40 JFAB COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCc4ccccc4C3)cc2c1 19563419 PSVMHCYVEMPIHV-URXFXBBRSA-N 472.549 2.850 0 40 JFAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccccn2)cc1Cl 20006046 PQNGXXHYMCTSSN-FQEVSTJZSA-N 459.955 2.950 0 40 JFAB COc1ccc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1OC 20487267 WGKCCHPKUCUCCB-OAHLLOKOSA-N 466.581 2.844 0 40 JFAB COc1ccc2nc(N(CCN3CCOCC3)C(=O)c3ccc(S(C)(=O)=O)cc3)sc2c1 22998462 QXUBNPKDHGMRNF-UHFFFAOYSA-N 475.592 2.687 0 40 JFAB O=C(Nc1cccc(-c2nnco2)c1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 23146873 XAZFENVQURINSO-UHFFFAOYSA-N 470.507 2.547 0 40 JFAB O=C(NCc1cn2ccccc2n1)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1 23995715 XHLJYYQDIZHKID-UHFFFAOYSA-N 489.601 2.771 0 40 JFAB COc1cc(/C=C/C(=O)NCCNC(=O)C(C)C)ccc1OS(=O)(=O)c1ccc(C)cc1 28210032 VMGDIIBUXIDWNU-XYOKQWHBSA-N 460.552 2.673 0 40 JFAB O=C(NCC1(N2CCOCC2)CCCCC1)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1 29992128 WEULEYHUQGFRFP-UHFFFAOYSA-N 467.607 2.765 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H](C)NC(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc1C 30963194 OKLYGWOJRADOAM-UREPRSOHSA-N 487.666 2.857 0 40 JFAB COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)Cc1c(C)nc2nc(C(F)(F)F)nn2c1C 32892764 KHFNRGANPNJLDK-QGZVFWFLSA-N 474.443 2.684 0 40 JFAB CCCCOc1ccc(C(=O)NCC(=O)NC[C@H](c2ccc(OC)cc2)N2CCOCC2)cc1 33026064 HLCYFBCUCSYREI-XMMPIXPASA-N 469.582 2.794 0 40 JFAB Cc1cc(NC(=O)[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4F)[C@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@]2(C)O4)no1 33939905 UGZBXOLTQWMBEM-FGKDPHHFSA-N 496.539 2.716 0 40 JFAB O=C(CSc1ccccc1C(=O)N1CCN(CC(=O)N2CCCC2)CC1)Nc1ccc(F)cc1 36386353 GMDNBDRWTDWBMP-UHFFFAOYSA-N 484.597 2.937 0 40 JFAB CCCCn1c(N2CCN(Cc3ccc(Cl)cc3Cl)CC2)nc2c1c(=O)[nH]c(=O)n2C 56952402 WITHOEPBEWAKKW-UHFFFAOYSA-N 465.385 2.852 0 40 JFAB Cc1ncsc1CN1C(=O)CO[C@H](c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)[C@H]1CO 72321217 KFQBHJMNXCHELX-WZONZLPQSA-N 481.530 2.894 0 40 JFAB biogenic,in-vitro Cc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(CCC(=O)O)C(=O)[C@H]45)[C@H]23)cc1 100859935 MKXYAQWMYZNEGM-YEIWLDHTSA-N 470.572 2.693 0 40 JFAB CCOC(=O)[C@@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C/c3ccccc3Cl)c(=O)n12 105385512 GDVANGWYXBHSGF-MSODGMKQSA-N 454.935 2.903 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(I)cc1 222627442 AOEORLVTCNMMPU-ZDUSSCGKSA-N 470.282 2.972 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 223742927 KCVSZIUXFLFWDP-HNNXBMFYSA-N 469.966 2.799 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 224022248 XWLYUJJMZZPFTL-MRXNPFEDSA-N 482.002 2.668 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O 224117404 JKSAXIGNVNXXJG-QFIPXVFZSA-N 473.595 2.599 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1F)S(C)(=O)=O 224153781 VDVLBBADFJUPAE-FQEVSTJZSA-N 463.575 2.844 0 40 JFAB COc1cccc([C@H](CC(=O)O)NC(=S)Nc2cc(S(=O)(=O)N3CCCC3)ccc2OC)c1 225230594 MEBCUXBMXCEEJO-SFHVURJKSA-N 493.607 2.991 0 40 JFAB Cc1ccc(-c2noc(CNS(=O)(=O)c3nnc(NC(=O)c4ccccc4C)s3)n2)cc1 225635331 CCYNKKRUNUUMNU-UHFFFAOYSA-N 470.536 2.936 0 40 JFAB C[C@H]1CCCCN1c1cc(N2CCOCC2)nc(NC(=S)NCc2ccc3c(c2)OCO3)n1 226012283 XVWYSGCVLNMYIX-INIZCTEOSA-N 470.599 2.907 0 40 JFAB O=C1CN(CCc2ccc(F)cc2)[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1 230108876 PANAMGPODUOTPE-RTBURBONSA-N 467.360 2.645 0 40 JFAB CN(C)C(=O)c1cnn2c([C@@H]3CCCCN3C(=O)CN3C(=O)COc4ccc(Cl)cc43)ccnc12 257261263 LGLVUNDYYWCVDD-KRWDZBQOSA-N 496.955 2.564 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)NS(=O)(=O)c1cccc(Br)c1 257327555 XBUUONWWVQEWHF-UHFFFAOYSA-N 487.397 2.661 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)C2)c1 260830706 QGBFNIPQVKBAHF-IBGZPJMESA-N 493.651 2.902 0 40 JFAB O=C(CN(c1ccccc1F)S(=O)(=O)c1ccccc1)NC[C@H]1COc2ccccc2O1 260901732 NFMNBZILYOOHDP-KRWDZBQOSA-N 456.495 2.977 0 40 JFAB COc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O 260926757 VEXQVIICAAUHJF-HXUWFJFHSA-N 489.638 2.959 0 40 JFAB COc1ccccc1N(CCCC(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)S(C)(=O)=O 260938959 PXNZYLRZWSWTBD-MRXNPFEDSA-N 468.597 2.522 0 40 JFAB CC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)CN3CCN(C)CC3)Cc3ccccc31)N2CC1CC1 643577320 KFIFWYXUGLCZLH-FTJBHMTQSA-N 481.685 2.652 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3C(=O)O)c(=O)n2[C@H]1c1ccc(OCC)cc1 2164176 UNUUULYAHDVTJN-PZHBDVNGSA-N 492.553 2.895 0 40 JFAB Cc1ccc(C(=O)N[C@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3-c2ccc(Cl)cc2)cc1 2192820 NYDJQHPVLOCLLU-FQEVSTJZSA-N 478.814 2.627 0 40 JFAB CC(C)c1nc(-c2c(N)n(C)c(=O)n(C)c2=O)sc1C(=O)c1ccc(OC(F)F)cc1 2659455 ICHGSBIBUSCTFB-UHFFFAOYSA-N 450.467 2.746 0 40 JFAB O=C(NC1CCCCC1)O[C@@H]1CO[C@@H]2[C@@H](NS(=O)(=O)c3ccc4ccccc4c3)CO[C@H]12 4222837 QLAGRICCZIUNOG-DXBBTUNJSA-N 460.552 2.712 0 40 JFAB biogenic,in-vitro COc1ccc(CN(CC(=O)NCc2cccs2)C(=O)CN2C(=O)COc3ccccc32)cc1 6289654 HIJCSGIHPSBEBJ-UHFFFAOYSA-N 479.558 2.827 0 40 JFAB CC(=O)Oc1cc(C(=O)OCC(=O)N[C@@H]2CCCc3ccccc32)cc(OC(C)=O)c1OC(C)=O 8705220 BNLGQVKBOJSEAF-HXUWFJFHSA-N 483.473 2.813 0 40 JFAB CC(=O)Nc1cccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3Br)CC2)c1 8772524 OVUSLSTVXSLZIZ-UHFFFAOYSA-N 466.357 2.554 0 40 JFAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)CN2CCN(c3ccccn3)CC2)cc1 8882527 GAUDTVJCEMJTAK-UHFFFAOYSA-N 473.577 2.823 0 40 JFAB CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)CN1CCC[C@H](C(=O)OCC)C1 9216049 OYBIDDBYSQBYJJ-AWEZNQCLSA-N 461.515 2.575 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(Oc2ccccc2)c(NC(=O)CN2CSCC2=O)c1 9223476 NFOKCMKNUYENNY-UHFFFAOYSA-N 463.581 2.981 0 40 JFAB CCN1CCN(c2ccc(Cl)cc2NC(=O)c2cccc(S(=O)(=O)N(C)C)c2)CC1 9322604 YXWCXXDGGKTBMK-UHFFFAOYSA-N 450.992 2.985 0 40 JFAB CCOc1cc(C(=O)Nc2cc(C(=O)OC)ccc2C)ccc1OCC(=O)N1CCOCC1 9493714 GSTQCRMDSMTGDM-UHFFFAOYSA-N 456.495 2.670 0 40 JFAB COc1ccc(F)cc1S(=O)(=O)N1CCC(C(=O)N2CCN(c3ccccc3F)CC2)CC1 10323827 SIDMEMSEWJIPMT-UHFFFAOYSA-N 479.549 2.723 0 40 JFAB CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)OCc2cc(Cl)c3c(c2)OCO3)c1 10535321 DWRAUMJSAWKWPQ-UHFFFAOYSA-N 482.942 2.513 0 40 JFAB CCOC(=O)C1=C(CSc2nc(C)cc3c2C(=O)OC3)NC(=O)N[C@@H]1c1ccc2c(c1)OCO2 12412602 QYTUHELDGVSFSZ-LJQANCHMSA-N 483.502 2.753 0 40 JFAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)Nc2ccc3[nH]ncc3c2)C(C)C)c1 12535015 DOSOUJKYMIXOCC-NRFANRHFSA-N 471.583 2.987 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](c3ccc(F)cc3)c3nccn3C)CC2)cc1 12559845 DAESPUWSBQRJKN-JOCHJYFZSA-N 486.569 2.874 0 40 JFAB C[C@H](Sc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1)C(=O)Nc1ccc(Br)cc1 12632807 VYQAJRZXSCHSJA-AWEZNQCLSA-N 499.456 2.900 0 40 JFAB O=C(C[C@@H](CNC(=O)[C@@H]1CSCN1)c1ccc(Cl)cc1)N[C@H](C(=O)O)c1ccccc1 12893027 BFGHEWQGNLIAGO-QRFRQXIXSA-N 461.971 2.535 0 40 JFAB biogenic COc1ccccc1C(=O)N[C@@H](CCSC)C(=O)NC[C@H](c1ccc(F)cc1)N1CCOCC1 12973298 CAYKSJVMLVRHJC-FCHUYYIVSA-N 489.613 2.876 0 40 JFAB Cc1ccc(-n2nnn(CN3CCN(S(=O)(=O)c4cccc(F)c4)CC3)c2=S)c(C)c1 13069268 BJYGWQBETLXQKI-UHFFFAOYSA-N 462.576 2.518 0 40 JFAB CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(OC)c(S(=O)(=O)NC2CCCC2)c1 13121501 SNLWATJURXYLHI-UHFFFAOYSA-N 484.578 2.815 0 40 JFAB COc1ccc(CNC(=O)c2ccccc2NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1OC 13128171 VSFKFWQWVXVQCX-UHFFFAOYSA-N 482.518 2.604 0 40 JFAB COCCN(C(=O)COc1cccc(Cl)c1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 13135090 USVRLRJRXGRPMJ-UHFFFAOYSA-N 493.347 2.532 0 40 JFAB O=C(N[C@H](Cc1ccccc1)C(=O)O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 13784765 NBJDZVUCKQAJHG-JCZXDDDQSA-N 458.470 2.998 0 40 JFAB Cc1cccc(N(CCCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)S(C)(=O)=O)c1 13847394 PSDSMOVDJNOZQE-UHFFFAOYSA-N 479.624 2.964 0 40 JFAB O=C(CCc1nc(-c2ccc(Cl)cc2)no1)N1CCN(CC(=O)N2CCCCCC2)CC1 14141761 ZWUSMOBQTQVQFD-UHFFFAOYSA-N 459.978 2.869 0 40 JFAB CCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)n1 15952799 REMLTJGOONPABB-UHFFFAOYSA-N 487.003 2.597 0 40 JFAB Cc1ccc(Cn2nnc3c(=O)[nH]c(C4CCN(S(=O)(=O)c5ccccc5F)CC4)nc32)cc1 15987584 ZKMZNWQIORKQFN-UHFFFAOYSA-N 482.541 2.579 0 40 JFAB COCCNS(=O)(=O)c1cc(C(=O)N[C@H](c2ccc(Cl)cc2)c2nccn2C)ccc1OC 16262479 ODEWKWOGDKJNOI-HXUWFJFHSA-N 492.985 2.526 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(=O)O)cc3)c(=O)n2[C@@H]1c1ccc(OCC)cc1 16691550 JIXAFNNDLDEDGX-VOSMRYOYSA-N 492.553 2.895 0 40 JFAB CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)N3CCN(CC)CC3)cc2c1 19527946 KNJIUEZVXNQLPG-XMMPIXPASA-N 473.581 2.689 0 40 JFAB O=C(NCCc1ccccn1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 22319444 BUCLQJYBWVYDPK-OAHLLOKOSA-N 452.374 2.604 0 40 JFAB O=C(CN1CCN(Cc2ccc(Br)s2)CC1)NC(=O)Nc1ccc2c(c1)OCO2 22797831 SMLYNMGUAQNTHT-UHFFFAOYSA-N 481.372 2.705 0 40 JFAB CC[C@]1(C)NC(=O)N(CC(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1=O 23865075 AUDUSXWAJVJUPK-VWLOTQADSA-N 470.520 2.919 0 40 JFAB CCOC(=O)c1cc2cc(C(=O)N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)ccc2[nH]1 24749970 YRLITPUJDBYDHU-UHFFFAOYSA-N 459.499 2.630 0 40 JFAB CCOc1ccc(OC[C@H](O)CN(CC)Cc2nc3cc(OC)c(OC)cc3c(=O)[nH]2)cc1 25660345 VEOWBFQRXWQUMF-MRXNPFEDSA-N 457.527 2.601 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)N2CCN(Cc3ccccc3)CC2)c(C)c1 28207762 CJDCTEIDOSIXMK-UHFFFAOYSA-N 459.612 2.749 0 40 JFAB CCCc1ccc([C@]2(C)NC(=O)N(CC(=O)c3ccc(N(C)S(C)(=O)=O)cc3)C2=O)cc1 32724320 SVYVJJZUGFLKMR-QHCPKHFHSA-N 457.552 2.685 0 40 JFAB CC(=O)c1ccc(OC[C@@H](O)CN2C(=O)N[C@@H](c3ccc(F)c(Br)c3)C2=O)cc1 32932985 LZGCCJYMLRQGHI-KSSFIOAISA-N 465.275 2.824 0 40 JFAB COC(=O)c1c(NC(=O)CSc2nnc([C@@H]3CCCO3)n2N)sc2c1CC[C@H](C)C2 32946412 QFILREHVAQSTBX-JQWIXIFHSA-N 451.574 2.547 0 40 JFAB C[C@@H](CCc1ccccc1)NC(=O)Cn1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O 40477999 NQRUOJLBTFFNQF-INIZCTEOSA-N 450.930 2.827 0 40 JFAB Cn1cc(C(=O)NCc2ccccc2F)c(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)n1 49400463 CBERTJNLJWWPRT-UHFFFAOYSA-N 491.976 2.654 0 40 JFAB COc1ccc2cc(CN(Cc3ccccc3)Cc3nnnn3C[C@@H]3CCCO3)c(=O)[nH]c2c1 57607746 BESADTLSJLTZLH-QFIPXVFZSA-N 460.538 2.905 0 40 JFAB COCCn1nnnc1CN(Cc1ccc(F)cc1)Cc1cc2ccc(OC)cc2[nH]c1=O 57615857 SASYGQXAZCXVAW-UHFFFAOYSA-N 452.490 2.511 0 40 JFAB CSc1ccc([C@H]2NC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C3=C2C(=O)OC3)cc1 71326886 DWEPIWFXVONDQU-OAQYLSRUSA-N 467.503 2.696 0 40 JFAB COc1ccccc1CN1C(=O)N[C@@H](CCC(=O)NCCc2c[nH]c3ccc(F)cc23)C1=O 96230765 AQUGTQBXJZHCNG-FQEVSTJZSA-N 452.486 2.875 0 40 JFAB COc1ccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(C(C)C)cc4)C(=O)[C@H]32)cc1OC 101168408 COHCLPJLICIBIM-SFTDATJTSA-N 451.483 2.759 0 40 JFAB COc1cc(OC)c(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(F)c(F)c4)C(=O)[C@H]32)cc1Cl 101169320 GNKRMIOVIMOWFN-ROUUACIJSA-N 479.827 2.567 0 40 JFAB COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCC(N)=O)cc3)C2=O)cc1Cl 110219623 PFFBXDCILUNGEG-IUXPMGMMSA-N 475.910 2.888 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1 222810128 QUXQSHKDFMYKSP-INIZCTEOSA-N 478.014 2.877 0 40 JFAB CC[C@H](NC(=O)c1ccc(CS(=O)(=O)N2CCN(C)CC2)cc1)c1ccc(OC)c(C)c1 223600843 GRCMUPCMBTWEPR-QFIPXVFZSA-N 459.612 2.962 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 224368582 NLULWCOVLHNVQB-IBGZPJMESA-N 467.538 2.674 0 40 JFAB CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225382680 FNWNSVCUZQQIPO-BDTNDASRSA-N 469.582 2.670 0 40 JFAB CSc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1NC(C)=O 225787486 XKBZUQGHQIZIHE-UHFFFAOYSA-N 463.581 2.602 0 40 JFAB CNC(=O)[C@@]1(c2ccccn2)CCCN(C(=O)[C@@]2(CCCc3cccnc3)CCCN(C)C2)C1 257278739 ODLKCMOMRSLAOH-SVBPBHIXSA-N 463.626 2.818 0 40 JFAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOCc3ccccc3)Oc3ccccc32)cc1 260844245 IJNYNRKQSZBGPD-XMMPIXPASA-N 482.558 2.985 0 40 JFAB COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(OC)c(OC)c3)[C@H]2c2ccccc2)cc1 409059544 QOGDLXNYIHUJNS-PVTRQTPWSA-O 460.510 2.729 0 40 JFAB Cc1ccccc1NC(=O)CN1C(=O)S/C(=C/c2ccc(OCC(=O)N3CCOCC3)cc2)C1=O 409166560 FFTAVHOKQLMDEZ-KGENOOAVSA-N 495.557 2.908 0 40 JFAB COc1cc([C@@H](CC(=O)N[C@H]2CCc3ccccc3NC2=O)c2oc(C)cc(=O)c2O)ccc1O 524729454 UOOBUAUPRFBGDL-MJGOQNOKSA-N 478.501 2.960 0 40 JFAB biogenic CC(=O)N1CCN(CC2(O)CCN(c3cccc(F)c3)CC2)C[C@@](O)(COc2ccc(C)c(C)c2)C1 585282391 IZTNXFRPHSOJBC-NDEPHWFRSA-N 499.627 2.748 0 40 JFAB COc1ccc(NS(=O)(=O)c2cc(Cl)c(NC(C)=O)cc2F)cc1-n1nnnc1C 591684010 CJHXDOWULUIHLK-UHFFFAOYSA-N 454.871 2.531 0 40 JFAB O=C(CN1CCCCC1)N1CCCCC2(CO)CCN(CC2)C(=O)c2ccccc2OCC1 643575675 ZBGNYTSLHSBRJH-UHFFFAOYSA-N 457.615 2.779 0 40 JFAB CN1CCOCCCCC2(CCN(C(=O)c3cn(C)cn3)CC2)COc2ccccc2C1=O 643579475 AXGMQQSAVCPKBD-UHFFFAOYSA-N 454.571 2.994 0 40 JFAB COc1ccc(CN2C[C@@]3(CCN(C(=O)C4(F)CC4)C3)Oc3ccccc3S2(=O)=O)cc1 1565544354 FLVKZCXWDQVJKU-QFIPXVFZSA-N 460.527 2.752 0 40 JFAB CC(C)n1nccc1[C@H]1CN(C(=O)c2ncn(C)n2)C[C@]12CCCN(Cc1ccccc1)C2=O 1565545014 WRYRDPAPYQALSK-CJFMBICVSA-N 461.570 2.641 0 40 JFAB CS(=O)(=O)NC[C@H]1CCC[C@@H]1NC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1c1cccs1 1633669462 IXFISDPWEDLUGV-NCYKPQTJSA-N 461.653 2.798 0 40 JFAB O=C(CSc1nnc(C2CC2)n1-c1ccccc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 2621249 ICXSZFBQGVONHP-UHFFFAOYSA-N 499.618 2.896 0 40 JFAB Cc1ccc2[nH]c(SCC(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)CCC5)CC3)nc2c1 8719757 VYLJMACTFWHZMJ-UHFFFAOYSA-N 470.620 2.985 0 40 JFAB COc1ccc(N2C[C@@H](C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)CC2=O)c(OC)c1 9095547 NDDAHVSHHITCHZ-LBPRGKRZSA-N 475.548 2.709 0 40 JFAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 9362479 BOIUFCJHEFVCLY-MRXNPFEDSA-N 473.551 2.616 0 40 JFAB C[C@@H](NC(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCCO3)C1=O)c1ccc2c(c1)CCCC2 9413921 GCLLACDGHMYGFW-DXPJPUQTSA-N 463.534 2.981 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)OCC(=O)N[C@H]3CCC[C@@H](C)[C@H]3C)c2)C[C@@H](C)O1 9439198 BYLRACUWOMCBFA-YKGACUOXSA-N 466.600 2.582 0 40 JFAB Cc1ccc(S(C)(=O)=O)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 9591105 VFTYTCIKHHWBJX-UHFFFAOYSA-N 451.551 2.908 0 40 JFAB CCOc1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(OC)cc3)c(=O)c3ncccc32)cc1 9660591 PNQZDDCUPWIMLW-UHFFFAOYSA-N 460.490 2.653 0 40 JFAB COCCN(CC(=O)Nc1sc2c(c1C(N)=O)CCCC2)Cc1nnc(-c2cccs2)o1 9795091 YMUSDZITZIKFMT-UHFFFAOYSA-N 475.596 2.924 0 40 JFAB O=C(Cc1ccc2c(c1)OCCO2)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 9951038 CKVMXHRWHJHHHD-UHFFFAOYSA-N 466.925 2.548 0 40 JFAB Cc1ccc(-c2csc3ncnc(N4CCN(C(=O)[C@H]5CCS(=O)(=O)C5)CC4)c23)cc1 10109298 RDDZSFDDBYTFKH-KRWDZBQOSA-N 456.593 2.750 0 40 JFAB COCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 10328836 CLILVGNCCLXLJV-UHFFFAOYSA-N 461.584 2.765 0 40 JFAB Cc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(F)cc2Cl)cc1S(=O)(=O)N1CCOCC1 11401653 UECCRDMQHDRUSW-CQSZACIVSA-N 484.933 2.992 0 40 JFAB COc1ccc([C@H](CC(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)NC(C)=O)cc1 11407637 XQIGGKMKJDNCBC-QHCPKHFHSA-N 473.595 2.754 0 40 JFAB C[C@@H](NC(=O)CSc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1)c1ccc2c(c1)CCCC2 12633063 SEOYMSKXRZMWNS-GOSISDBHSA-N 488.679 2.866 0 40 JFAB O=C1N[C@@]2(CCc3ccccc32)C(=O)N1CC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 12794547 OOFCQLRPMOXIAK-FQRUVTKNSA-N 461.518 2.905 0 40 JFAB CSc1ccccc1C(=O)N(C[C@@H]1CCCO1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12881842 OXWWUJOXHWKCAT-KRWDZBQOSA-N 466.563 2.715 0 40 JFAB O=C(CN1C(=O)N[C@@]2(CCCc3sccc32)C1=O)N1CCN(c2cccc(Cl)c2)CC1 13060037 ZRWHSLIYWZSBED-JOCHJYFZSA-N 458.971 2.834 0 40 JFAB CCCOc1ccc(/C=c2\sc3nc(=O)c(Cc4ccc(OC)cc4)nn3c2=O)cc1OCC 13713666 YPNRDXCMDFMYIT-JCMHNJIXSA-N 479.558 2.846 0 40 JFAB CC[C@@H](C(=O)Nc1cc(OC)c(OC)cc1C(=O)OC)N(c1ccc(F)cc1)S(C)(=O)=O 13715870 VQLRDBAAQHXKPJ-KRWDZBQOSA-N 468.503 2.813 0 40 JFAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)c1ccc2c(c1)NC(=O)CCS2 14200539 BDBVOGWZQANZCL-MRXNPFEDSA-N 462.597 2.566 0 40 JFAB COc1ccccc1N1CCN(C2=NC(=O)C[C@H](C(=O)Nc3ccccc3C(F)(F)F)N2)CC1 14607036 COPBYIJJOQDTEE-QGZVFWFLSA-N 475.471 2.719 0 40 JFAB COCCn1c(N)c(N(Cc2ccccc2)C(=O)Cc2csc(-c3cccs3)n2)c(=O)[nH]c1=O 14634658 SWRNHTZRQSCDLE-UHFFFAOYSA-N 497.602 2.726 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2CC(=O)Nc1cc(C(=O)OC)ccc1C 15400434 PXCYOZVRXXNXHB-UHFFFAOYSA-N 459.568 2.813 0 40 JFAB COc1ccc(NC(=O)CN(Cc2cccs2)C[C@H]2CCCO2)cc1S(=O)(=O)N(C)C 15521335 NNKXBMZYOUYZAH-QGZVFWFLSA-N 467.613 2.627 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCC(=O)Nc3ccc(F)c(F)c3F)CC2)cc1 16003119 DPMBFZRUVLMDKY-UHFFFAOYSA-N 469.485 2.568 0 40 JFAB O=C1[C@@H]2C=C[C@@H](n3nc(O)n(Cc4ccccc4)c3=O)C[C@H]2C(=O)N1c1ccccc1Cl 16481046 XYYVIVUIIOFNDY-BRWVUGGUSA-N 450.882 2.759 0 40 JFAB COc1ccccc1NC(=O)Cc1noc(CN2CCN(C(=O)c3ccccc3Cl)CC2)n1 16695260 TYQXAGLTZXUIJY-UHFFFAOYSA-N 469.929 2.871 0 40 JFAB Cc1ccc(N2C[C@@H](C(=O)N3CCN(c4ncnc5c4nnn5-c4ccc(C)cc4)CC3)CC2=O)cc1 17052373 TYAHHGMRIWRQLF-FQEVSTJZSA-N 496.575 2.529 0 40 JFAB COc1ccc(OC)c2c(=O)c(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)c(C)[nH]c12 19793610 MAAFBAJEOFBCIE-UHFFFAOYSA-N 451.523 2.900 0 40 JFAB COc1cc(OC)cc(-n2c(=O)c3ccccc3n(CC(=O)Nc3ccccc3OC)c2=O)c1 20130943 HAOMSGBPCNRUAE-UHFFFAOYSA-N 461.474 2.817 0 40 JFAB COc1ccccc1C(=O)N/C(=C\c1cn(C)c2ccccc12)C(=O)NCCCN1CCOCC1 20227943 QJSDSPDKQKARNP-NKFKGCMQSA-N 476.577 2.796 0 40 JFAB CC[C@H](Oc1ccccc1)C(=O)N1CCN(CCNC(=O)[C@@H](CC)Oc2ccccc2)CC1 20572976 AXQPSOSSSHBHES-RPWUZVMVSA-N 453.583 2.962 0 40 JFAB COc1ccc(C)cc1S(=O)(=O)NCCc1ccc(S(=O)(=O)N2CCCCC2)cc1 22227660 AQTIMCHHDXNDIV-UHFFFAOYSA-N 452.598 2.699 0 40 JFAB Cn1cc(-c2cc(-c3cnn(C)c3)n(S(=O)(=O)c3ccc(Br)s3)n2)cn1 22535080 MRDLMJIFHVSCHL-UHFFFAOYSA-N 453.347 2.745 0 40 JFAB Cc1ccc(S(=O)(=O)NCCNC(=O)c2cccc(S(=O)(=O)Nc3ccc(F)cc3)c2)cc1 22971336 HIPCVTHHSQIWOH-UHFFFAOYSA-N 491.566 2.643 0 40 JFAB COc1ccc(C)cc1CN1CCN(C(=O)CN2C(=O)N[C@](C)(CCc3ccccc3)C2=O)CC1 24529337 PBOHFFDVNYEVQB-HHHXNRCGSA-N 478.593 2.591 0 40 JFAB COc1ccc(CCN2C[C@@H](C(=O)N(C)CC(=O)Nc3ccc(F)c(F)c3F)CC2=O)cc1OC 24736122 LAKFPFFHWACPAJ-HNNXBMFYSA-N 493.482 2.609 0 40 JFAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1)c1cccc(Cl)c1 26411391 JWCLUASZXARHPB-QGZVFWFLSA-N 465.959 2.654 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)N2CCN(c3ccccc3F)CC2)c(C)c1 28207770 JOKIXTGJJSVOGM-UHFFFAOYSA-N 463.575 2.892 0 40 JFAB O=C(CCN1C(=O)c2ccccc2C1=O)NCCN1C(=O)S/C(=C/c2ccc(F)cc2)C1=O 33735712 VUXPNBHPNXVIRN-QGOAFFKASA-N 467.478 2.665 0 40 JFAB COc1ccc(OC)c(NC(=O)CN2CCC3(CC2)N=C(c2ccc(C)c(C)c2)C(=O)N3)c1 35430692 HAIXODRSFIDXNG-UHFFFAOYSA-N 450.539 2.670 0 40 JFAB O=C(CN1CCN(C(=O)Cc2ccc3c(c2)OCCO3)CC1)Nc1ccccc1C(F)(F)F 36386018 WBPCFIJBWJFFPK-UHFFFAOYSA-N 463.456 2.802 0 40 JFAB CC[C@H](C)[C@H](NC(=O)c1ccccc1)C(=O)NCc1ccccc1OCC(=O)NC[C@@H]1CCCO1 36392603 GOIOYGULAJNGBM-JTJYXVOQSA-N 481.593 2.822 0 40 JFAB COc1ccc([C@@H](CNC(=O)c2c[nH]nc2-c2ccc3c(c2)OCCO3)N2CCOCC2)cc1 40047586 IXCSVXGEOQCIFQ-OAQYLSRUSA-N 464.522 2.660 0 40 JFAB COCCn1c(SCC(=O)Nc2cc3c(cc2C(C)=O)OCO3)nc2ccsc2c1=O 57425892 ZVHXPRFIKUXUIS-UHFFFAOYSA-N 461.521 2.767 0 40 JFAB CC(=O)c1cc2c(cc1NC(=O)Cn1c(=O)n(Cc3ccccc3F)c(=O)c3sccc31)OCO2 67694874 XFXOULLULVDUNQ-UHFFFAOYSA-N 495.488 2.982 0 40 JFAB CCOc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4ccc(Br)cc4)[C@H]3C2=O)cc1 101166196 ORUBCBCTAXBNTJ-ZWKOTPCHSA-N 472.299 2.780 0 40 JFAB Cc1n[nH]c(SCCNC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)n1 222701095 ACPFVANZXVPPBA-UHFFFAOYSA-N 481.987 2.855 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)NCc2c(OC)cccc2OC)c(C)c1 222816505 KOEKNSOTCNQHDM-UHFFFAOYSA-N 450.557 2.738 0 40 JFAB COc1cccc(N(CCCC(=O)NCc2nc(-c3cccs3)no2)S(C)(=O)=O)c1 223973317 IFYBETYNNBHJKX-UHFFFAOYSA-N 450.542 2.669 0 40 JFAB CCc1ccc(OCC(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)c(Br)c1 224234217 OPITXSKHWJZFIY-UHFFFAOYSA-N 485.400 2.836 0 40 JFAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)NCc3nc(-c4cccs4)no3)s2)c1 224936772 HJCZUQGPEPDXNR-UHFFFAOYSA-N 462.538 2.689 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 225388703 DZWRZJVEDJJHCY-CQSZACIVSA-N 472.394 2.923 0 40 JFAB CN1CCN(CCCNC(=O)c2nc([C@H]3CCCN(C(=O)c4ccccc4)C3)n3ccccc23)CC1 306135457 ORHCMLYBPHMIRF-QHCPKHFHSA-N 488.636 2.721 0 40 JFAB CN(c1cccc(NC(=O)CCCN(c2cccc(Cl)c2)S(C)(=O)=O)c1)S(C)(=O)=O 408680253 QKNIROBBMAPQBY-UHFFFAOYSA-N 474.004 2.921 0 40 JFAB COc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1O 409020211 MRSUIIOPRDBVHH-XSFVSMFZSA-N 453.520 2.786 0 40 JFAB C[C@H]1Oc2ccc(C(=O)C3CCN(C(=O)[C@H]4CCCN(C(=O)N5CCCC5)C4)CC3)cc2NC1=O 514467618 QVJQYHKEKGRTCY-XLIONFOSSA-N 482.581 2.755 0 40 JFAB COc1cc(CN2CCOC[C@](O)(COc3ccc(F)cc3)C2)ccc1OCCn1cccn1 585273795 UQXXAMDSBZCPAI-VWLOTQADSA-N 471.529 2.752 0 40 JFAB COc1ccc(CN2CC3(C2)[C@@H](C(=O)N2CCOCC2)c2ccccc2C(=O)N3C(C)C)cc1F 1549174399 DALZMBDIDRICJV-XMMPIXPASA-N 481.568 2.896 0 40 JFAB CC(C)CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccc(Cl)cc1 1009512 BMYOVTIFCQESIH-CQSZACIVSA-N 452.964 2.655 0 40 JFAB COc1ccccc1C(=O)N1CCC[C@H](c2nc3c(nnn3Cc3ccc(C)cc3)c(=O)[nH]2)C1 1334256 JLRMGUWAMCMTHE-SFHVURJKSA-N 458.522 2.900 0 40 JFAB Cc1c(NC(=O)COC(=O)c2cccc(I)c2)c(=O)n(-c2ccccc2)n1C 3227997 DBAODXMHGRRNOU-UHFFFAOYSA-N 491.285 2.885 0 40 JFAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc(I)cc1 3275128 XELMDLKWFVVPHV-XCVCLJGOSA-N 498.342 2.964 0 40 JFAB O=C(COc1ccc(Cl)cc1)Nc1nnc(S(=O)(=O)N2CCc3ccccc32)s1 8588058 FCRLFVIYOBCLEE-UHFFFAOYSA-N 450.929 2.960 0 40 JFAB O=C(Nc1ccccc1)NC1C[C@@H]2CC[C@H](C1)N2Cc1nnnn1Cc1ccc2c(c1)OCO2 8673140 OXURZZJJFNIHHM-IHWFROFDSA-N 461.526 2.767 0 40 JFAB Cc1sc2nc(CN3CCOCC3)nc(N3CCCN(CC(=O)NC(C)(C)C)CC3)c2c1C 8726319 JVEPYKQUONOLHR-UHFFFAOYSA-N 474.675 2.567 0 40 JFAB CCCCn1c(CN2CCN(c3ccccn3)CC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 8746245 QFLASGJYWDMDRR-UHFFFAOYSA-N 498.653 2.575 0 40 JFAB CCOc1ccc(NC(=O)c2nn(C(C)C)c(=O)c3ccccc23)cc1S(=O)(=O)N(C)C 8921220 HOCAENVHCCYXGX-UHFFFAOYSA-N 458.540 2.879 0 40 JFAB Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1 9184873 QLQARTWDSVKTQC-UHFFFAOYSA-N 499.570 2.887 0 40 JFAB CN(CC(=O)NCc1nc(-c2ccccc2)no1)S(=O)(=O)c1cc(Cl)ccc1Cl 9190070 BLCYVRKZEUFNNR-UHFFFAOYSA-N 455.323 2.980 0 40 JFAB Cc1cc(C(=O)COC(=O)CN2C(=O)NC3(CCCC3)C2=O)c(C)n1C[C@@H]1COc2ccccc2O1 9283964 FKUKGCGHHSQBSH-GOSISDBHSA-N 495.532 2.535 0 40 JFAB COc1cc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4ccc(C)cc4)c3n2)cc(Br)c1O 9407970 OWOPLXPJKBJNPR-UHFFFAOYSA-N 470.283 2.660 0 40 JFAB COc1ccc(CCNC(=O)Cn2cnc3c(cnn3-c3ccc(Cl)cc3)c2=O)cc1OC 9416469 ANQKQQLFPIJGJS-UHFFFAOYSA-N 467.913 2.612 0 40 JFAB COC(=O)c1cc(NC(=O)CN2C(=O)N[C@](C)(c3ccc4ccccc4c3)C2=O)cc(C(=O)OC)c1 9715681 ROBPGGUSPKLRLX-AREMUKBSSA-N 489.484 2.819 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)Nc2ccc(F)cc2F)cc1 9745000 HWULVEIFZPZLNQ-QGZVFWFLSA-N 465.522 2.961 0 40 JFAB Cc1cc(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)NCCc2ccc(F)cc2)ccc1F 9748264 WTRILJTVRUGYCJ-FQEVSTJZSA-N 493.576 2.682 0 40 JFAB CCOC(=O)C1CCN(C(=O)[C@H](C(=O)c2ccc(Br)cc2)n2ccccc2=O)CC1 9805377 KKDDAMCHKFBXQW-IBGZPJMESA-N 475.339 2.837 0 40 JFAB Cc1cc(C(=O)Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)c(C)n1CCc1cccs1 9870970 PSEXGBOIZULKQK-UHFFFAOYSA-N 459.959 2.693 0 40 JFAB COC(=O)c1ccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2)cc1 10003348 KECPMHHFOXOPCC-UHFFFAOYSA-N 454.870 2.714 0 40 JFAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)C(C)(C)C)cc1NC(C)=O 12560942 RBVLJGQHZYKXGD-UHFFFAOYSA-N 461.540 2.799 0 40 JFAB CS(=O)(=O)N[C@H]1CCN2C(=O)c3cc(-c4cccc(C(F)(F)F)c4)ccc3NC(=O)[C@@H]2C1 12604801 MOPVDFWHAORUHU-YJBOKZPZSA-N 467.469 2.847 0 40 JFAB biogenic,in-vitro Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(C)c4nc5ccccc5nc43)CC2)cc1 12814978 JIUHOUXEWUGIKP-UHFFFAOYSA-N 465.579 2.822 0 40 JFAB O=C(c1ccco1)N1CCN(S(=O)(=O)c2cc(Br)ccc2Br)CC1 16092365 JUCMZFMXRLGIQW-UHFFFAOYSA-N 478.162 2.951 0 40 JFAB COc1ccc(Br)cc1S(=O)(=O)Nc1ccc(C)c(S(=O)(=O)N(C)C)c1 16147032 SCNPVVRAJWSDFL-UHFFFAOYSA-N 463.375 2.817 0 40 JFAB Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)N(C)C)C2)cc1 20047134 PXBXMRXCDWJPAN-SFHVURJKSA-N 494.639 2.561 0 40 JFAB CCN(Cc1ccccc1)[C@@H](c1cc2cc(OC)c(OC)cc2[nH]c1=O)c1nnnn1CCOC 20084092 QHWNBEQCEMDCDV-QHCPKHFHSA-N 478.553 2.790 0 40 JFAB CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cccc(Cl)c1 20236915 UPLRSBDMWRTOHC-UHFFFAOYSA-N 486.015 2.919 0 40 JFAB O=C(CN1CCN(CC(=O)Nc2cc(Cl)ccc2-n2cncn2)CC1)Nc1ccccc1Cl 20805182 FSFCYZXXQSCTGQ-UHFFFAOYSA-N 488.379 2.769 0 40 JFAB O=c1[nH]c(CSc2nc3ccccc3c(=O)n2CCCN2CCOCC2)nc2ccsc12 21455640 WRVPTSXHUZSKEX-UHFFFAOYSA-N 469.592 2.709 0 40 JFAB CCN1CCN(C(=O)COc2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)CC1 22233263 MJMWZWFVEKTSHE-UHFFFAOYSA-N 466.003 2.849 0 40 JFAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3C(=O)O)c(=O)n2[C@@H]1c1ccccc1OC(C)C 22750491 KLEHPKSMCHNYPF-VLOXRPPESA-N 492.553 2.894 0 40 JFAB O=C(CN1CCN(CC(=O)Nc2ccccc2C(=O)NCc2ccco2)CC1)Nc1ccc(F)cc1 22781246 FGZKKFMEFCOYFC-UHFFFAOYSA-N 493.539 2.544 0 40 JFAB O=C1CC2(CCCC2)C(=O)N1CN1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1 23718952 BWTXJEHYVBBDBU-UHFFFAOYSA-N 460.383 2.577 0 40 JFAB Cc1cc(C)c(S(=O)(=O)NCCC(=O)O[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)c(C)c1 24358093 NEXPYTGVOLJASU-INIZCTEOSA-N 462.524 2.579 0 40 JFAB CC[C@@H]1CCCCN1C(=O)[C@H](C)OC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 32945137 WBAUILLUZAHQGG-PKOBYXMFSA-N 494.610 2.581 0 40 JFAB C[C@@H](NC(=O)CN1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)c1ccccc1 34878936 PUSHNOYBBAQZAD-MRXNPFEDSA-N 455.502 2.889 0 40 JFAB Cc1ccc(NC(=O)Cn2nc(-c3ccco3)c3sc(N4CCOCC4)nc3c2=O)cc1 36685860 VTUZIZMMPVZIHR-UHFFFAOYSA-N 451.508 2.897 0 40 JFAB C[C@H](NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)C(=O)OCc1cc(Cl)c2c(c1)OCCCO2 40024556 YKMFBQUAJNJQAV-AWEZNQCLSA-N 496.969 2.613 0 40 JFAB COc1ccc(OC)c([C@@H]2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)CCC(=O)O)c1 57015398 DNSNYDFXXJXZTE-IBGZPJMESA-N 475.523 2.618 0 40 JFAB COc1ccccc1-n1c(=O)c2sccc2n(CC(=O)Nc2ccc3c(c2)OCCO3)c1=O 57490889 IXNBBWTWSVXOMH-UHFFFAOYSA-N 465.487 2.632 0 40 JFAB CCOC(=O)C1CCN(C(=O)Cn2nc3c(SCc4ccc(Cl)cc4)nccn3c2=O)CC1 67255438 AARQVUQJPODPPZ-UHFFFAOYSA-N 489.985 2.638 0 40 JFAB CC(=O)c1ccc(N2CCN(CC(=O)N[C@H](C)[C@@H](c3ccccc3)N3CCOCC3)CC2)c(F)c1 95961257 XDCWOTWNDHKSOI-HRFSGMKKSA-N 482.600 2.729 0 40 JFAB O=C(O)CN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)c2sc(=O)[nH]c2S[C@H]31 100902082 FXXPMNMDMFDBKP-MSXXSLDFSA-N 476.963 2.648 0 40 JFAB O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C(=O)N1c1ccc2c(c1)OCCO2 101123660 INSOEGISNFOBEP-MDTICMOCSA-N 465.893 2.542 0 40 JFAB COc1ccccc1N1CCN(Cc2coc(O)c(CN3CCN(c4ccccc4)CC3)c2=O)CC1 101373734 LHWXXXLSPRPYNP-UHFFFAOYSA-N 490.604 2.998 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN([C@H]3CC(=O)N(c4ccc(Cl)c(Cl)c4)C3=O)CC2)cc1 102988138 OKUBBIVHMKPYFV-IBGZPJMESA-N 482.389 2.940 0 40 JFAB CCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(C)(=O)=O 223536881 LJYILVYVNHLBRR-HSZRJFAPSA-N 475.611 2.573 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 223709995 OVXPRHNBMIBCNJ-KRWDZBQOSA-N 481.018 2.506 0 40 JFAB CSc1ccc(S(=O)(=O)NCCOc2cc(C)cc(C)c2)cc1C(=O)N1CCOCC1 224088645 JENHWLMEPJAPJL-UHFFFAOYSA-N 464.609 2.855 0 40 JFAB COc1cccc(OCCNS(=O)(=O)c2ccc(OC)c(C(=O)N3CCC(C)CC3)c2)c1 224164917 INZRKCWPZIBSAN-UHFFFAOYSA-N 462.568 2.933 0 40 JFAB CCOc1ccc([C@@H](C)NC(=O)CN(C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1OCC 225376528 SBANOZXXDHOXCS-MRXNPFEDSA-N 480.583 2.999 0 40 JFAB COc1ccc(CCN2CC(=O)N(c3ccc(Br)cc3)[C@@H]3CS(=O)(=O)C[C@H]32)cc1 230076737 SSTCSROMOXGRFQ-WOJBJXKFSA-N 479.396 2.515 0 40 JFAB COc1ccc(Nc2ncccc2C(=O)N2C[C@H](O)[C@@H](N3CCN(c4ccccc4)CC3)C2)cc1 257275248 NONOIZADLGQOIN-DQEYMECFSA-N 473.577 2.841 0 40 JFAB COc1ccc(C(=O)N2CCN(Cc3ccccc3)C[C@H]2C(N)=O)cc1NCc1cccnc1 257310696 UGDLNQRUFQZJOA-QHCPKHFHSA-N 459.550 2.514 0 40 JFAB NC(=O)c1ccc(NC(=O)CCc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)cc1 409243158 ZGUFKCPZBQKLDS-UHFFFAOYSA-N 451.548 2.878 0 40 JFAB CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@]4(C(=O)Nc5c(C)cc(C)cc54)[C@@H]3C2=O)cc1 504776119 JDQMDACKEZXFOY-WFQVPWNOSA-N 473.529 2.911 0 40 JFAB biogenic O[C@@]1(COc2cccc(Cl)c2)COCCN(Cc2ccc(OCCN3CCOCC3)cc2)C1 585274472 YIHRVSNFGFGUEC-RUZDIDTESA-N 477.001 2.693 0 40 JFAB COCC(=O)N1CCN(C[C@]2(O)CC[C@@H](C(C)(C)C)CC2)C[C@](O)(COc2cc(F)cc(F)c2)C1 585287361 NIQVCHLWLDAQLU-JSRBVGTNSA-N 498.611 2.833 0 40 JFAB CC(C)C(=O)N1CCCCCCCN(C(=O)[C@@H]2CN(S(C)(=O)=O)CCO2)Cc2ccccc21 643587630 JJMHNLBOWDBLEQ-QFIPXVFZSA-N 479.643 2.629 0 40 JFAB COc1ccc(CNC(=O)CN(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)c2ccccc2)cc1 887740 UJLYCIKCXQKXLF-UHFFFAOYSA-N 474.496 2.837 0 40 JFAB COc1c(OC(C)=O)c(OC(C)=O)cc2c1-c1ccc(OC)c(=O)cc1[C@H](NC(C)=O)CC2 1612026 JOXUTUJJDZMYKT-GOSISDBHSA-N 455.463 2.705 0 40 JFAB Cc1cc(C)c2c(c1)/C(=c1/sc3n(c1=O)CN(c1cccc(C(F)(F)F)c1)CN=3)C(=O)N2 2259599 DGXUKUZAULPHFI-VLGSPTGOSA-N 458.465 2.751 0 40 JFAB CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4ccc(Cl)cc4)CC3)nc21 2429273 NMACYVKZIUOPJV-UHFFFAOYSA-N 472.958 2.682 0 40 JFAB CCCCCCn1nc(C(=O)OCC(=O)Nc2ccc(C(N)=O)cc2)c2ccccc2c1=O 2655430 CHAPHPQUBZTVDI-UHFFFAOYSA-N 450.495 2.871 0 40 JFAB O=C(COC(=O)CCCN1C(=O)c2ccccc2C1=O)Nc1ccc(I)cc1 3286961 YJYFAZPUTXSNTA-UHFFFAOYSA-N 492.269 2.849 0 40 JFAB CCc1ccc(N2C[C@@H](C(=O)Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)CC2=O)cc1 8687333 QECMXCRSTCIXAS-IBGZPJMESA-N 471.579 2.570 0 40 JFAB Cc1ccc(-n2nnnc2SCC(=O)c2ccc(CC(=O)N3CCOCC3)s2)c(C)c1 9056312 PCTDRYYEAPUGSP-UHFFFAOYSA-N 457.581 2.717 0 40 JFAB COc1ccc(/C=C/c2nc3s/c(=C\c4cc(OC)c(OC)c(OC)c4)c(=O)n3n2)cc1 9210352 RZGJSOCXMJGUDX-FWANDEGBSA-N 451.504 2.904 0 40 JFAB O=C(Nc1ccc(-n2cnnn2)cc1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 9245510 FFWKCTKATMSSNZ-UHFFFAOYSA-N 466.567 2.581 0 40 JFAB CC(=O)c1cccc(N2C(SCC(=O)OCc3ccccc3)=N[C@H]3CS(=O)(=O)C[C@@H]32)c1 9340703 QPDVJWVSVXTXHN-PMACEKPBSA-N 458.561 2.707 0 40 JFAB CC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)CCNS(=O)(=O)c2ccc(F)c(Cl)c2)cc1 9493427 PFGKDFHNGWSUBD-ZDUSSCGKSA-N 470.906 2.921 0 40 JFAB Cc1cccc(-n2nc3c(c2NC(=O)[C@H]2CC(=O)N(c4ccccc4)C2)CS(=O)(=O)C3)c1 9518018 ILCIOQCEHPIOTE-INIZCTEOSA-N 450.520 2.601 0 40 JFAB Nc1cc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)ccc1Cl 9664704 ZJWWSCJRYPPIMX-UHFFFAOYSA-N 451.932 2.892 0 40 JFAB O=C(NCC[C@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1)C(=O)NCc1ccccc1 9747287 OZYJNOWYZZHMCX-LJQANCHMSA-N 463.987 2.706 0 40 JFAB COc1ccc(NC(=O)C(=O)NCC[C@H]2CCCCN2S(=O)(=O)c2ccc(F)c(C)c2)cc1 9748132 YALFCMJHTFTUDG-GOSISDBHSA-N 477.558 2.831 0 40 JFAB CN(CCOc1ccc(Cl)cc1)C(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1 9762432 VALYOMHEKRNMHU-UHFFFAOYSA-N 460.947 2.745 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2)C[C@H](C)O1 9778653 UBDGKAUSRQGPCK-ROUUACIJSA-N 498.605 2.605 0 40 JFAB CCOc1ccc(CC(=O)N2CCN(c3ncnc4c3nnn4-c3cccc(OC)c3)CC2)cc1 9851056 HQWLQRAPCDGLBP-UHFFFAOYSA-N 473.537 2.509 0 40 JFAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)C[C@@H](C)CC(=O)N1CCN(c2ccccc2)CC1 9892531 CQPWXAGTJUXFTA-NFBKMPQASA-N 451.567 2.652 0 40 JFAB O=C(CSc1ncnc2c1cnn2-c1ccccc1)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 9950866 YIQKEKCEVKSLOR-GOSISDBHSA-N 471.608 2.866 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@H](C)N(c1cc(C)ccc1C)S(C)(=O)=O 10333019 QFWKEGMDOWOTHV-HNNXBMFYSA-N 464.540 2.900 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3)c(=O)n2[C@H]1c1ccc(O)cc1 12412450 ZOPQVKQZJWDVGK-YMFQVDJJSA-N 450.516 2.513 0 40 JFAB CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N[C@@H](C)c3ccc(Br)cc3)cc2)CC1 12781724 KUNPGEUYUBPMGI-HNNXBMFYSA-N 494.411 2.793 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(NS(=O)(=O)c3cccc(Br)c3)CC2)cc1 12880980 GEHGHMRRRUSEHL-UHFFFAOYSA-N 473.414 2.889 0 40 JFAB Cc1ccc(NC(=O)CSc2nc(O)c3cnn(-c4ccccc4)c3n2)cc1S(=O)(=O)N(C)C 12921057 XXPKIHZAXRKQKQ-UHFFFAOYSA-N 498.590 2.811 0 40 JFAB COc1ccc([C@@H](CNC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)N2CCCC2)cc1 13004673 UWEPBOCYZGKYGV-OAQYLSRUSA-N 466.003 2.922 0 40 JFAB Cn1c(=O)c(=O)n(C)c2cc(N3CCOCC3)c(NC(=O)c3ccc(C(C)(C)C)cc3)cc21 13364353 XDXQHALYJCPLOS-UHFFFAOYSA-N 450.539 2.624 0 40 JFAB CN(c1ccc(C(=O)CN2C(=O)N[C@](C)(c3cccc4ccccc34)C2=O)cc1)S(C)(=O)=O 14197370 BCKMORHNDZYRDD-XMMPIXPASA-N 465.531 2.886 0 40 JFAB COc1ccccc1-c1nn(Cc2ccccc2)cc1C(=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 14246489 LJNOWSMEJMRLCP-OAQYLSRUSA-N 494.617 2.552 0 40 JFAB CC(=O)c1ccc(N2CCN([C@H](C)C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)CC2)c(F)c1 15039863 KMROIPKVTWFNKG-GOSISDBHSA-N 479.556 2.975 0 40 JFAB CC[C@H]1c2ccsc2CCN1C(=O)c1cccc(S(=O)(=O)N2CCN(C(C)=O)CC2)c1 16778685 CZSMWHIPLJNQCL-FQEVSTJZSA-N 461.609 2.751 0 40 JFAB COCCn1cc(C(=O)N2CCN(Cc3ccccc3F)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 16942978 DKRHDXYNUXUEHQ-UHFFFAOYSA-N 489.551 2.882 0 40 JFAB Cc1nc2sccc2c(=O)n1NC(=O)c1cccc(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)c1 18231667 CCMBBJCLWKTNDN-KBPBESRZSA-N 460.581 2.817 0 40 JFAB CCC[C@]1(C(=O)OCC)N[C@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21 20150733 SXLYGBGVPSJFHR-BOCITWAFSA-N 480.517 2.716 0 40 JFAB C[C@@H]1[C@@H](NC(=O)C2CCCCC2)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCCN3CCOCC3)[C@H](O)[C@@H]12 20466503 WZTONKIFGNXPPQ-ZQALBEJHSA-N 491.717 2.959 0 40 JFAB biogenic,in-vitro COc1ccc(CCN2C(=O)[C@@H]3[C@H](C(C)C)N[C@@]4(C(=O)Nc5c(Cl)cccc54)[C@@H]3C2=O)cc1OC 20566310 AEDJGYAMWXYUMV-HJJDGDTKSA-N 497.979 2.976 0 40 JFAB O=C1CC2(CCCC2)C(=O)N1CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 22135206 NWMNHEDQHCBOKM-UHFFFAOYSA-N 493.935 2.942 0 40 JFAB COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)CNC(=O)c2ccc(C(F)(F)F)cc2)c1C 22145925 QQGFRMGFZAMQKZ-GFCCVEGCSA-N 454.401 2.981 0 40 JFAB O=C(CN1CCN(C[C@H]2CCCO2)CC1)N(Cc1cccs1)c1ccc2c(c1)OCCO2 22928595 DPHMWBOKVQCPCV-HXUWFJFHSA-N 457.596 2.849 0 40 JFAB COc1ccc(CC(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c(OC)c1 26544909 WBMIABIYQJIQRM-UHFFFAOYSA-N 472.485 2.798 0 40 JFAB CCOC(=O)c1ccc(NC(=O)CN(c2ccc(OC)cc2OC)S(C)(=O)=O)c(Cl)c1 30866351 JQTFLXOZGURHGX-UHFFFAOYSA-N 470.931 2.939 0 40 JFAB Cc1ccccc1-c1noc(CN2CCN(C(=O)c3cccc(S(=O)(=O)N4CCCC4)c3)CC2)n1 32371730 OVFIRPVMXDNQHQ-UHFFFAOYSA-N 495.605 2.788 0 40 JFAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)CSc1nc(N)cc(N)n1)CC2 32956341 SVUSHZFVBNCSGB-QFIPXVFZSA-N 451.552 2.925 0 40 JFAB COc1ccccc1NC(=O)[C@H](C)OC(=O)[C@H]1CC(=O)N(CCc2ccc(OC)c(OC)c2)C1 32957320 VRXKQBFPCGDNES-WMZOPIPTSA-N 470.522 2.674 0 40 JFAB CCOC(=O)CCN1C(=O)[C@H]2[C@@H]3C[C@@H]([C@H]4[C@H](c5cccs5)c5sc(=O)[nH]c5S[C@@H]43)[C@H]2C1=O 35053089 RBCZJILDZWSGIA-RXPYQUJRSA-N 490.628 2.924 0 40 JFAB C[C@@H]1CCC[C@@H](NC(=O)CN2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)[C@@H]1C 35413792 WJHNOAYTGIKYAF-RBSFLKMASA-N 478.478 2.758 0 40 JFAB CC(C)(C)NC(=O)[C@@H]1CN(Cc2cnc(N3CCCCC3)nc2)C[C@@]12Cc1ccccc1C(=O)N2 57774243 OOVDLEHPJLUAJN-CUNXSJBXSA-N 476.625 2.538 0 40 JFAB CCN1CCN(c2ccc(F)cc2[C@H](C)NC(=O)CN2C(=O)[C@H](C)Oc3ccccc32)CC1 58147947 BOTJNBRFKWKVOT-ROUUACIJSA-N 454.546 2.959 0 40 JFAB CC(C)c1cc(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2I)[nH]n1 97544928 XFRPQZPDYYDFCE-UHFFFAOYSA-N 462.313 2.640 0 40 JFAB Cn1c(=O)c2c(n(Cc3ccccc3)c1=O)NC(=O)[C@H]2CC(=O)N[C@H]1CCSc2ccc(F)cc21 101410654 QPLVKWRITRHLOG-ROUUACIJSA-N 494.548 2.514 0 40 JFAB COC(=O)[C@H]1C[C@H](OC(C)=O)[C@@]2(O)[C@@H]3CC[C@@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C 123310248 ISPHXQUMAWDLMY-CYPNYDHTSA-N 464.555 2.586 0 40 JFAB Cc1ccc(NC(=O)COc2cccc3c2CCCC3)cc1S(=O)(=O)N1CCN(C)CC1 223302820 MOAWNUNWKIQRCL-UHFFFAOYSA-N 457.596 2.827 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 223520794 DZUSYIQKMUBJMQ-QGZVFWFLSA-N 466.003 2.968 0 40 JFAB Cc1ccc(OCCNC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)cc1Cl 224147888 SOEFJRALFPIDNB-UHFFFAOYSA-N 452.960 2.787 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 224196380 KLGWQZJZUFGJBO-QFIPXVFZSA-N 475.611 2.713 0 40 JFAB Cc1cccc(CN(C(=O)CN(c2ccc(F)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1 225503276 INTGJBKRCJCOBJ-SFHVURJKSA-N 463.575 2.842 0 40 JFAB COc1ccccc1N(CCCC(=O)N(C)Cc1nc(-c2ccccc2)no1)S(C)(=O)=O 225662475 AZFVDYSLRTZORP-UHFFFAOYSA-N 458.540 2.950 0 40 JFAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 225716614 WOMDKBLZNQGQKH-FQEVSTJZSA-N 471.579 2.553 0 40 JFAB S=C(NCC1(c2ccccc2)CCCC1)Nc1nc(N2CCOCC2)cc(N2CCOCC2)n1 225970898 RLMZOTUGMBQLIV-UHFFFAOYSA-N 482.654 2.948 0 40 JFAB COc1ccc(OC)c(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2cc(C)on2)C3=O)c1 408668674 VLRIKKQIUJFPPT-UHFFFAOYSA-N 465.418 2.596 0 40 JFAB COc1ccc([C@@H]2[C@@H](NC(=O)c3ccc(F)cc3)C(=O)N/[N+]2=C\c2ccc(N(C)C)cc2)cc1 409057580 HMIZVRIZRKKJNV-DNQXCXABSA-O 461.517 2.916 0 40 JFAB CC(=O)N1CCN(Cc2cccc(OCCN3CCCC3)c2)C[C@@](O)(COc2ccccc2)C1 2037943002 XKGSNULORMLMQS-MHZLTWQESA-N 467.610 2.635 0 40 JFAB COc1ccccc1CC(=O)N1CCC[C@H](c2nc3c(nnn3Cc3ccc(C)cc3)c(=O)[nH]2)C1 1334157 QSJAFALNBVZFEG-FQEVSTJZSA-N 472.549 2.829 0 40 JFAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N3[C@@H](C)CCC[C@@H]3C)n2N)c1 3275232 WISBLEFEOXBZLA-HOTGVXAUSA-N 480.660 2.571 0 40 JFAB O=C(COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1c[nH]c2ccccc12 3378730 VQKZHOVOKBCEDW-UHFFFAOYSA-N 484.530 2.766 0 40 JFAB CN(C)S(=O)(=O)c1ccc(C(=O)Oc2cccc(NC3=NS(=O)(=O)c4ccccc43)c2)cc1 3651205 QSQRWXGKLGSQKV-UHFFFAOYSA-N 485.543 2.717 0 40 JFAB CCC(=O)Nc1cc(NC(=O)CSc2nnnn2-c2ccc(C(=O)OC)cc2)ccc1C 6461919 CCZZFLYNVCUSKU-UHFFFAOYSA-N 454.512 2.837 0 40 JFAB COc1ccc2[nH]c(=O)c(CN(Cc3ccccc3OC)Cc3nnnn3C[C@@H]3CCCO3)cc2c1 8586258 LPJMIKGVKUXFKJ-QFIPXVFZSA-N 490.564 2.913 0 40 JFAB Cc1cc(C)n2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)nc2n1 8621891 BVFUXONTQBAXKI-UHFFFAOYSA-N 460.585 2.647 0 40 JFAB CCSc1nc(N2CCOCC2)c2cnn(CCNC(=O)c3cc4ccccc4o3)c2n1 8794074 WFESTWNSDDSXJX-UHFFFAOYSA-N 452.540 2.951 0 40 JFAB CSCC[C@H](NC(=O)[C@@H](NC(=O)N1c2ccccc2NC(=O)[C@@H]1C(C)C)C(C)C)C(=O)O 8876874 JZRPXJIQVCQIPT-SZMVWBNQSA-N 464.588 2.526 0 40 JFAB biogenic CCc1noc(C)c1C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1 9223292 PYNANGCDYJRVND-UHFFFAOYSA-N 462.572 2.809 0 40 JFAB COc1cc(C(=O)N[C@@]2(C(F)(F)F)NC(=O)N(C3CCCCCC3)C2=O)cc(OC)c1OC 9282075 IYHWEUWOMGYPNU-HXUWFJFHSA-N 473.448 2.975 0 40 JFAB COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)Nc3ccn(Cc4ccccc4C)n3)=C2)cc1 9290057 WSLKVEBXAXTUFD-UHFFFAOYSA-N 465.535 2.750 0 40 JFAB CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C(=O)[C@@H]12 9356244 XVLQOVRSYDPPQA-GPINWOSQSA-N 473.787 2.624 0 40 JFAB O=C(CSc1nnc(-c2cccnc2)o1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 9365861 GXYJJMMGSRWTST-UHFFFAOYSA-N 495.586 2.910 0 40 JFAB COc1ccccc1C(=O)Nc1ccc2c(c1)CC1(C(=O)N(C)C(=O)N(C)C1=O)[C@H]1CCCN21 9433891 GOGUCPMKGBSNRT-HXUWFJFHSA-N 462.506 2.509 0 40 JFAB CN(Cc1ccccc1N1CCCC1)C(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1 9716915 QXYLVNRSDAVQCN-JLHYYAGUSA-N 469.607 2.980 0 40 JFAB CS(=O)(=O)N1CCCc2cc(C(=O)COC(=O)c3cncc(Br)c3)ccc21 9792618 JZPVMNZOUAACIK-UHFFFAOYSA-N 453.314 2.596 0 40 JFAB Cc1ccc(N2C[C@@H](C(=O)N3CCN(c4cnn(-c5ccccc5)c(=O)c4Cl)CC3)CC2=O)cc1 9866795 QFAAEMOBLLKNPZ-IBGZPJMESA-N 491.979 2.896 0 40 JFAB CC(=O)c1ccc(N2CCN(C(=O)COC(=O)Cc3csc(-c4ccccn4)n3)CC2)c(F)c1 10381408 BTWJOAXSDWJVKV-UHFFFAOYSA-N 482.537 2.981 0 40 JFAB COC(=O)C1CCN(C(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)CC1 10542072 KOJSHJBVVQXYAF-UHFFFAOYSA-N 457.763 2.824 0 40 JFAB Cc1ccc(-c2nnc3n(Cc4c(F)cccc4Cl)c4c(=O)n(C)c(=O)n(C)c4n23)cc1 10969545 WDUXNRMDYLXZJL-UHFFFAOYSA-N 452.877 2.898 0 40 JFAB O=C(Cc1cccs1)NCCn1ncc2c(N3CCN(c4ccc(F)cc4)CC3)ncnc21 11666034 AGQWCVQTOUGNCC-UHFFFAOYSA-N 465.558 2.712 0 40 JFAB COc1cccc(CC(=O)O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1 11707307 KADNXUPIDOGJLF-QGZVFWFLSA-N 460.552 2.983 0 40 JFAB COc1ccc(CCNC(=O)CSc2nnc(N3CCCCC3)n2C[C@@H]2CCCO2)cc1OC 12107724 UICULYBOCWHIMO-IBGZPJMESA-N 489.642 2.916 0 40 JFAB CCOCCn1/c(=N\C(=O)c2cccc(OC)c2OC)sc2cc(S(C)(=O)=O)ccc21 12237948 JAFCYFXEBXVDCB-QURGRASLSA-N 464.565 2.901 0 40 JFAB O=C(C[C@@H]1C(=O)N(Cc2ccccc2)C(=S)N1CCN1CCOCC1)Nc1ccc(Cl)cc1 12628411 MNVYFFIZMCQISI-OAQYLSRUSA-N 487.025 2.999 0 40 JFAB O=C(CCn1nc(-c2cccs2)oc1=O)N1CCN(Cc2nc3ccccc3s2)CC1 12680476 BXUMLJIVDRYXCZ-UHFFFAOYSA-N 455.565 2.909 0 40 JFAB O=C(CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1)NCc1ccc(NC(=O)C2CC2)cc1 12748682 AQDOSWLXIZILQV-UHFFFAOYSA-N 485.484 2.919 0 40 JFAB COc1ccccc1CN(C)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 12796999 MJEGCJMZHFMBDM-UHFFFAOYSA-N 460.552 2.526 0 40 JFAB O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1)NC1CCCCC1 12847559 GKTZDDVKTXAVEW-UHFFFAOYSA-N 478.840 2.858 0 40 JFAB CS(=O)(=O)CC[C@H](NC(=O)c1ccccc1Br)C(=O)OCc1ccccc1 12911849 JESYWZDDVMETIF-KRWDZBQOSA-N 454.342 2.726 0 40 JFAB COc1cc(C(=O)OCC(=O)c2cc(C)n(C(C)C)c2C)ccc1OCC(=O)N1CCOCC1 13038690 ILLVZEBZXUOKOO-UHFFFAOYSA-N 472.538 2.972 0 40 JFAB CCCc1cc(=O)[nH]c(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)n1 16045186 JPSZJHMADYWQGS-UHFFFAOYSA-N 450.586 2.628 0 40 JFAB O=C(COc1ccc(S(=O)(=O)NC2CCCC2)cc1)N1CCN(c2ccccc2F)CC1 16450286 VYGIVHDXRZQVHO-UHFFFAOYSA-N 461.559 2.774 0 40 JFAB CC(C)CNC(=O)Cc1ccc(-n2c(=O)c3ccccc3n(CC(=O)NC3CCCCC3)c2=O)cc1 17113259 LAYXCOABNKWVQG-UHFFFAOYSA-N 490.604 2.916 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccc(F)cc4)o3)cc2)C[C@@H](C)O1 17247342 AGMQPGLLSFSOOD-OKILXGFUSA-N 460.487 2.926 0 40 JFAB COc1ccc(OC)c(N(CC(=O)N/N=C/c2ccc(C(=O)O)cc2)S(=O)(=O)c2ccccc2)c1 19951518 DZEQJOJUGWRUBZ-MFKUBSTISA-N 497.529 2.748 0 40 JFAB COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCCN4CCOCC4)CC(=O)N32)cc1 20609800 JPTZDHXRMSBSBJ-RPLLCQBOSA-N 488.588 2.584 0 40 JFAB biogenic C/C=C/c1ccc(OCC(=O)OCC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)c(OC)c1 22580765 XLTLUVCIJGLTOD-ONEGZZNKSA-N 466.412 2.823 0 40 JFAB O=C(CN1CCN(Cc2cccs2)CC1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl 22803737 IPSSTUVHNLGIDH-UHFFFAOYSA-N 483.059 2.942 0 40 JFAB O=C(C[C@H](NCCN[C@H](CC(=O)c1ccc(Cl)cc1)C(=O)O)C(=O)O)c1ccc(Cl)cc1 22918385 OCBJTIABVMOPJL-HDICACEKSA-N 481.332 2.925 0 40 JFAB CCCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1 23651625 DVNGFVPWHVAFCE-UHFFFAOYSA-N 459.568 2.874 0 40 JFAB CCCc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3cc4c(cc3C(C)=O)OCO4)C2=O)cc1 24937562 NYPRPYNNTPYQAN-XMMPIXPASA-N 451.479 2.976 0 40 JFAB CC(C)NS(=O)(=O)Cc1ccccc1CNC(=O)C1CCN(C(=O)c2cccs2)CC1 26199975 YBDQWIRJGUKTJW-UHFFFAOYSA-N 463.625 2.745 0 40 JFAB COc1cc2c(cc1OC)CN(C(=O)CN1CCN(c3cc(C)nc(C(C)C)n3)CC1)CC2 29632057 PYKJXRWIRVTQNV-UHFFFAOYSA-N 453.587 2.633 0 40 JFAB O=C1CCCN1c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 30751845 MADRHWJWTHDYSE-UHFFFAOYSA-N 463.581 2.789 0 40 JFAB Cc1n[nH]c(NN/C=C2/C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)c3ccccc32)nc1=O 32709453 YGRKHORYTAKXFM-MHWRWJLKSA-N 456.384 2.637 0 40 JFAB CC[C@H](C)[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NCc1ccc(NC(=O)C2CC2)cc1 32857552 VHIZZLGUEFBXCB-YCRPNKLZSA-N 468.579 2.805 0 40 JFAB COc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1NC(=O)c1ccccc1F 35167407 BNXCOEOIGRLXHJ-UHFFFAOYSA-N 479.511 2.535 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1 40161385 DMEFKQPLRGNPRJ-UHFFFAOYSA-N 460.577 2.934 0 40 JFAB CC(=O)O[C@@H]1CC[C@]2(/C=N/O)[C@@H]3CC[C@]4(C)[C@H](C5=CC(=O)OC5)CC[C@]4(O)[C@H]3CC[C@]2(O)C1 43772793 XEZYOTFVCGERLI-IPLCWAKASA-N 461.555 2.730 0 40 JFAB O=C(CCn1nnc2ccccc2c1=O)NC1(c2ccc(Br)cc2)CCOCC1 48311352 PTVIEBOFRLPURO-UHFFFAOYSA-N 457.328 2.766 0 40 JFAB O=C(COC(=O)c1ccc(N2NC(=O)CCC2=O)cc1)Nc1ccc(OC(F)(F)F)cc1 58281275 CKRTWEZMDSQSGA-UHFFFAOYSA-N 451.357 2.539 0 40 JFAB C[C@@](O)(CN1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)c1cccc(C(F)(F)F)c1 62620973 CVZZMYVUBGOGON-LJQANCHMSA-N 486.541 2.924 0 40 JFAB CCOC(=O)[C@H]1CCCN(C(=O)CN(C)C(=O)[C@H]2CCCN2C(=O)c2cc(Cl)ccc2Cl)C1 62626339 CPIGETLWAYFRNT-HNAYVOBHSA-N 498.407 2.858 0 40 JFAB Cc1nc(-c2cccc(F)c2)n(CC(=O)NCc2cccc(Br)c2)c(=O)c1CCO 67316939 WCPMTDRDRYNXES-UHFFFAOYSA-N 474.330 2.972 0 40 JFAB COc1cc2c(cc1OC)CN(Cn1ncc3c4cc(OC)c(OC)cc4n(C)c3c1=O)CC2 79194668 RBJRHORYQGTMCV-UHFFFAOYSA-N 464.522 2.938 0 40 JFAB biogenic C[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1)C(=O)O 100770957 BOIIRNNNRSYYRO-FFGOWVMKSA-N 475.586 2.634 0 40 JFAB Cc1ccc(OCC(=O)N[C]2NC(c3ccc(S(=O)(=O)N4CCOCC4)cc3)=CS2)cc1C 103466327 IDGWEMGQRZOSSI-UHFFFAOYSA-N 488.611 2.601 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 222370174 AYFGLEYVQWXAEG-KRWDZBQOSA-N 466.003 2.886 0 40 JFAB C[C@@H](NC(=O)[C@@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1)c1ccc2c(c1)OCCO2 222713626 BKGIACOSFBGUIV-BLVKFPJESA-N 452.916 2.516 0 40 JFAB COc1cccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)[C@@H](C)C(=O)NC(C)(C)C)c1 223050400 BYPVPDICLCMKTA-IBGZPJMESA-N 489.638 2.956 0 40 JFAB COc1ccc(N([C@@H](C)C(=O)NCCOc2cccc(C)c2C)S(C)(=O)=O)cc1OC 223953738 UKFVPXGMFVIEAT-KRWDZBQOSA-N 450.557 2.670 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 224114472 SSWYZVOSDIIYTE-QFIPXVFZSA-N 459.612 2.959 0 40 JFAB COC(=O)CSc1nnc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)s1 224178648 LPSLDFYIWCNIBN-UHFFFAOYSA-N 464.550 2.856 0 40 JFAB CCc1cc(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)ccc1OC 224419007 FVVUHKIREFMZIQ-UHFFFAOYSA-N 482.624 2.790 0 40 JFAB CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 225433963 HUTWLISSIZWLNX-QHCPKHFHSA-N 489.638 2.837 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)COc3ccccc3OC)CC2)cc1 225501801 MTJMTMQTVASDDG-KRWDZBQOSA-N 462.568 2.688 0 40 JFAB O=C(NC[C@H]1COc2ccccc2O1)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 260901832 OKPZBFZEBLCFON-SFTDATJTSA-N 458.580 2.617 0 40 JFAB CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 260974706 NDWBGYCCWSYVLC-UXHICEINSA-N 489.638 2.836 0 40 JFAB Cc1ccc(N2CCN(C(=O)c3nc([C@@H]4CCCN(S(C)(=O)=O)C4)n4ccccc34)CC2)cc1 306134333 NJILHRKHEOIRIJ-HXUWFJFHSA-N 481.622 2.744 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@@H](C)N(c1ccc(C)c(C)c1)S(C)(=O)=O 408605512 JDMQHTSJRVCPNK-OAHLLOKOSA-N 464.540 2.900 0 40 JFAB CCCNC(=O)c1ccccc1NC(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O 408704980 WPMUUHYQPNOTLX-UHFFFAOYSA-N 461.540 2.740 0 40 JFAB Cc1ccc(C(=O)N2CCC(C(=O)c3ccc4c(c3)NC(=O)[C@H](C)O4)CC2)cc1NS(C)(=O)=O 589513032 XPYGCBTZXZJPNL-HNNXBMFYSA-N 485.562 2.821 0 40 JFAB CC(=O)N1CCCN(C)CCN(C(=O)[C@@H]2CC(=O)N(CCc3ccc(F)cc3)C2)Cc2ccccc21 643554054 JSWOYFXDTGIJLU-XMMPIXPASA-N 494.611 2.934 0 40 JFAB Cc1ccc(N2C(=O)N(CC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)C(=O)[C@@H]2C)cc1 8638285 XZYINWMGQWCNGC-KRWDZBQOSA-N 470.551 2.575 0 40 JFAB COCCN1C(=S)N[C@@H](c2ccccc2)C2=C1N[C@@H](c1ccccc1)N(CCOC)C2=O 8877871 KPZIEAWOJCJDDJ-LEWJYISDSA-N 452.580 2.553 0 40 JFAB CC1CCN(C(=O)COC(=O)c2ccc(NC(=O)C[C@@H]3SC(N4CCCC4)=NC3=O)cc2)CC1 9119983 AYJOPFYIQQJOCN-IBGZPJMESA-N 486.594 2.524 0 40 JFAB CS(=O)(=O)c1cccc(-c2nnc(NC(=O)c3ccccc3I)o2)c1 9346728 GRDFYXVZDJNFJO-UHFFFAOYSA-N 469.260 2.997 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OCC(=O)N1CCCCCC1 9439369 URZCPMOGUVZKNF-UHFFFAOYSA-N 452.573 2.819 0 40 JFAB CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@H](C)N2CCN(c3ccccn3)CC2)ccc1C 9493524 HPIIGWKOWDACGG-IBGZPJMESA-N 459.616 2.570 0 40 JFAB CCN(C(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 9662739 XMSWSEVHONZTBG-KRWDZBQOSA-N 460.581 2.714 0 40 JFAB CC(C)c1ccc([C@@]2(C)NC(=O)N(CC(=O)N(C3CCCC3)[C@H]3CCS(=O)(=O)C3)C2=O)cc1 9876958 ZEYUWBXUGWPHQN-GBXCKJPGSA-N 475.611 2.535 0 40 JFAB COCCN1C(=O)N(c2cccc(OC)c2)C(=O)[C@@H]1CC(=O)Nc1cc(OC)cc(OC)c1 9934319 GMARETKYIOSGBP-FQEVSTJZSA-N 457.483 2.525 0 40 JFAB COC(=O)C1=C(C(=O)c2ccc(OC)c(OC)c2)[C@@H](c2ccccc2Cl)n2nnnc2N1 10232343 AXISTTWJXXWNHC-GOSISDBHSA-N 455.858 2.669 0 40 JFAB CCOC(=O)c1c(NC(=O)Cn2c(C(F)(F)F)ccc(C(N)=O)c2=O)sc2c1CC[C@H](C)C2 10910879 MGOJZSVPPZOIEY-JTQLQIEISA-N 485.484 2.968 0 40 JFAB CCCCN(C(=O)COC(=O)C(C)(C)Oc1ccc(Cl)cc1)c1c(N)n(CCC)c(=O)[nH]c1=O 11482030 RLXIERSEUQXEIW-UHFFFAOYSA-N 494.976 2.716 0 40 JFAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCOCC3)c2)cc1Br 12541558 ULCWUBVLIOPMKP-UHFFFAOYSA-N 455.330 2.731 0 40 JFAB COc1ccc(Nc2nnc(SCC(=O)N3CC(=O)NC(=O)C34CCCCC4)s2)cc1 12543721 QGYNLVPTGJKVHD-UHFFFAOYSA-N 461.569 2.570 0 40 JFAB Cc1ccc(N(CC(=O)NC(C)(C)C)C(=O)C[S@](=O)CC(=O)Nc2ccc(F)cc2)cc1 12708569 VPARCDQQAQRNAS-YTTGMZPUSA-N 461.559 2.769 0 40 JFAB CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1CCCCCCC1 12777004 SPXKRJBBAMHUNF-UHFFFAOYSA-N 453.605 2.699 0 40 JFAB C[C@@H](C(=O)Nc1ccc(OC(F)(F)F)cc1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 12796640 LHXFMILOSTXSFQ-MGPUTAFESA-N 479.455 2.896 0 40 JFAB COC(=O)c1ccc(OC[C@@H](O)CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cc1 12904882 SWZBYMBYWQGSPP-SFHVURJKSA-N 453.461 2.839 0 40 JFAB CC(C)NC(=O)CSc1ccccc1C(=O)O[C@H](C)C(=O)NCc1ccc2c(c1)OCO2 13037964 IYGCEFHYUJJXKT-OAHLLOKOSA-N 458.536 2.894 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@](CC)(c3ccccc3)C2=O)cc1 14167963 XYZYTXGDVADDQY-HSZRJFAPSA-N 472.567 2.513 0 40 JFAB Cc1c(F)cccc1NC(=O)CSc1nnc(CN(c2ccccc2)S(C)(=O)=O)n1C 15019713 HCBOEGYSLSSNET-UHFFFAOYSA-N 463.560 2.960 0 40 JFAB Cc1cc(S(=O)(=O)N2CCOC23CCN(C(=O)COc2ccccc2C)CC3)ccc1F 15780675 QBJALBZSSXKFGF-UHFFFAOYSA-N 462.543 2.861 0 40 JFAB CC[C@@H](C)[C@@H](NC(=O)CNC(=O)COc1ccc2c(-c3ccccc3)cc(=O)oc2c1C)C(=O)O 15955484 XUJDJYDTIYWTCL-OYLFLEFRSA-N 480.517 2.879 0 40 JFAB biogenic COc1ccc(NC(=O)Cn2cc(OC)c(=O)cc2CN2CCN(c3ccccc3)CC2)c(OC)c1 16944738 GJQXWAMUGBTNPU-UHFFFAOYSA-N 492.576 2.835 0 40 JFAB CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(N3CCCC3=O)cc2)oc(C)c1C(C)=O 17665522 RVXJYCVWOIPCHR-UHFFFAOYSA-N 456.451 2.890 0 40 JFAB O=C(OCC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1)c1ccc(Cl)cc1Cl 19130155 XRKMTIVIOMQSOJ-UHFFFAOYSA-N 471.362 2.824 0 40 JFAB O=C(COc1ccc(Cl)cc1S(=O)(=O)N1CCCC1)N1CCN(c2ccccc2)CC1 19935413 JLYGITHSTDDQKM-UHFFFAOYSA-N 463.987 2.852 0 40 JFAB Cc1cccc(CN2CCN(C(=O)C3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)CC2)c1 22203192 ZXTYBKPVRFWOBI-UHFFFAOYSA-N 499.633 2.511 0 40 JFAB O=C(CCNS(=O)(=O)c1c(Cl)cccc1Cl)OCC(=O)c1ccc2c(c1)OCO2 22218029 GUXXQAKIITUZNC-UHFFFAOYSA-N 460.291 2.817 0 40 JFAB CCOc1ccccc1NC(=O)CSc1nc(=O)n(CCCN2CCOCC2)c2c1CCCC2 22909226 SFJCLZQSAMVDBT-UHFFFAOYSA-N 486.638 2.974 0 40 JFAB CCCn1c(=O)c2ccc(C(=O)NC(C)C)cc2n2c(=O)n(CC(=O)Nc3ccc(C)cc3C)nc12 23126204 AVAQCJRGKASDIJ-UHFFFAOYSA-N 490.564 2.615 0 40 JFAB Cn1ncc2c(N3CCN(C(=O)c4nc(-c5cccs5)n(-c5ccc(F)cc5)n4)CC3)ncnc21 23463635 CADHZHWIBSALNV-UHFFFAOYSA-N 489.540 2.774 0 40 JFAB COc1ccc(CN2CCN(C(=O)CN3C(=O)[C@H](C)N(c4ccc(C)cc4)C3=O)CC2)cc1F 23738395 DEDBHMLFFOBDRL-SFHVURJKSA-N 468.529 2.644 0 40 JFAB CSCC[C@@H](C(=O)NCc1ccc(N2CCCC2=O)cc1)N1C(=O)[C@H]2CCCC[C@H]2C1=O 30399086 HHEBYNDLNMDKTK-ZCNNSNEGSA-N 457.596 2.727 0 40 JFAB C[C@H]1CCCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2cccc(OC(F)(F)F)c2)CC(=O)N3)C1 40388845 HLKKPCNYGUNTCQ-FZMZJTMJSA-N 465.432 2.969 0 40 JFAB COC(=O)c1c(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5ccc(C)cc54)[C@@H]3C2=O)sc(C)c1C 49686770 NRXWGMOHUSCFRG-VDLCSRDCSA-N 479.558 2.891 0 40 JFAB COc1cccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccc(NC(C)=O)cc3)c2=O)c1 67694948 LEUJZOSVIBIOSO-UHFFFAOYSA-N 478.530 2.879 0 40 JFAB O=C(c1cccc(Cl)c1)N1CCN(C(=O)c2nnn3c2CO[C@H](c2ccccc2)C3)CC1 97124851 RARUXTGQQFWJAD-FQEVSTJZSA-N 451.914 2.801 0 40 JFAB CC(=O)c1ccc(N2CCN(C(=O)COC(=O)C34C[C@H]5C[C@@H](CC(O)(C5)C3)C4)CC2)c(F)c1 102552772 SMFUXTULKOUYQH-LYBIEXDWSA-N 458.530 2.551 0 40 JFAB CCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(C(=O)OC(C)C)cc3)C2)cc1 138850274 NGWMEGBFVDUQEL-IBGZPJMESA-N 496.516 2.963 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 222959047 FSCYLOFZEFNVKH-LJQANCHMSA-N 451.976 2.514 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O 223751241 IYJOFXCMTPELRK-MRXNPFEDSA-N 494.013 2.862 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C 224211290 NLUTWLXEOOZCAP-QFIPXVFZSA-N 492.617 2.690 0 40 JFAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)N(C)Cc1nc(-c2cccc(C)c2)no1 224290016 OFJCPLBIDCXNBM-UHFFFAOYSA-N 472.567 2.895 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 224378841 ZKQLYZBWDCLAKO-FQEVSTJZSA-N 485.528 2.813 0 40 JFAB CC[C@H](NC(=O)CN(C)S(=O)(=O)c1ccc(SC)cc1)c1ccc(S(C)(=O)=O)cc1 225626119 GZDOVKQSELJTQK-IBGZPJMESA-N 470.638 2.700 0 40 JFAB O=C1CCCN1CCOc1ccccc1C(=O)N1CCOC[C@H](Cc2cccn3nccc23)C1 257283673 OZHZGCYXSYVLQC-HXUWFJFHSA-N 462.550 2.667 0 40 JFAB CS(=O)(=O)c1cn[nH]c1C[C@H]1CCCN(C(=O)C2(Cc3ccccc3F)CCOCC2)C1 257337387 YSPAPBZRIXHQSZ-QGZVFWFLSA-N 463.575 2.773 0 40 JFAB O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Br)cc2)C1)Nc1ccccc1Cl 408656733 ODUIAYMKALZDPA-ZDUSSCGKSA-N 494.729 2.778 0 40 JFAB CCN(CC)C(=O)c1ccccc1NC(=O)[C@@H](C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 408703441 GAJZAFDQIGTJBM-MRXNPFEDSA-N 475.567 2.733 0 40 JFAB O=C(CN1C(=O)S/C(=C/c2ccc(OCC(=O)N3CCOCC3)cc2)C1=O)Nc1ccc(F)cc1 409161832 ZMGLTGPVIKGVQE-DEDYPNTBSA-N 499.520 2.738 0 40 JFAB O=C1NC(=O)C2(CCN(C(=O)[C@@H]3C[C@@H]4CCCC[C@@H]4N3C(=O)c3ccc4ccccc4c3)CC2)N1 522360161 PBAGRDHZOZYWDP-BVSLBCMMSA-N 474.561 2.814 0 40 JFAB Cc1cccc(N2CCC(O)(CN3CCOC[C@@](O)(COc4cc(F)cc(F)c4)C3)CC2)c1 585282712 NBUDCEDKHMMIBY-RUZDIDTESA-N 462.537 2.747 0 40 JFAB COc1cccc(NC(=O)N2C[C@@H]3OCCS(=O)(=O)N(Cc4cc(C)cc(F)c4)[C@@H]3C2)c1 1534645926 VDYCHJUIZMUVQK-RTWAWAEBSA-N 463.531 2.590 0 40 JFAB O=C1CN(C(=O)c2cccc(NC(=O)CC3(N4Cc5ccccc5C4=O)CCCCC3)c2)CCN1 1565525002 VKTAHARNNKFPRC-UHFFFAOYSA-N 474.561 2.946 0 40 JFAB Cc1c(NC(=O)c2cc(CNCCO)cn3cnnc23)cccc1-c1ccc2c(c1)OCCO2 1772820616 IWOBHQNCHHSQSY-UHFFFAOYSA-N 459.506 2.810 0 40 JFAB CCOC(=O)CSC1=Nc2ccccc2C2=N[C@@H](CC(=O)NCc3ccc(OC)cc3)C(=O)N12 2968404 SACVSQVNSVQEAE-IBGZPJMESA-N 480.546 2.657 0 40 JFAB COc1ccc(OC)c2[nH]c(=O)c(CCNC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)cc12 8624926 WSDFBFSWOPZBGJ-UHFFFAOYSA-N 499.589 2.692 0 40 JFAB Cc1nn(CC(=O)NCCc2c[nH]c3ccccc23)c(C)c1S(=O)(=O)N1CCC(C)CC1 8705286 AJEQSEHRLKTKDB-UHFFFAOYSA-N 457.600 2.761 0 40 JFAB CCOCCCNS(=O)(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(C3CCCCC3)C2)cc1 8816061 GSCRFEXGGJMDHV-KRWDZBQOSA-N 451.589 2.511 0 40 JFAB CSCC[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)N1CCC2(CC1)NCCc1[nH]cnc12 9060176 BLGZQJJINCZBSF-SFHVURJKSA-N 462.019 2.578 0 40 JFAB COc1ccc(-c2ccc(=O)n(CCNS(=O)(=O)c3ccc4nc(C)sc4c3)n2)cc1 9844550 XJJAGWUUPVTJML-UHFFFAOYSA-N 456.549 2.816 0 40 JFAB COc1ccc(N2C[C@H](C(=O)O[C@@H](C)C(=O)N3CCCc4ccccc43)CC2=O)c(OC)c1 11834736 QMOMCKUPQAEBSA-FUHWJXTLSA-N 452.507 2.968 0 40 JFAB COc1ccc(OCC(=O)N(Cc2ccc(Br)o2)[C@H]2CCS(=O)(=O)C2)cc1 11914026 SMVHGZSXZAABPN-ZDUSSCGKSA-N 458.330 2.645 0 40 JFAB COCCn1nnnc1[C@H](c1cc2cccc(C)c2[nH]c1=O)N1CCN(c2ccccc2F)CC1 12467291 GCYNZACHSPMZKD-QHCPKHFHSA-N 477.544 2.520 0 40 JFAB CCS(=O)(=O)N1CCC(NC(=O)[C@@H](CCSC)NC(=O)c2ccc(C(C)(C)C)cc2)CC1 12788372 JTGCTOSFIDXBPE-HXUWFJFHSA-N 483.700 2.766 0 40 JFAB CCCc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3CCCN3C(=O)c3cccs3)CC2)cc1 13042214 GQLHZHDACOSGBC-HXUWFJFHSA-N 475.636 2.838 0 40 JFAB C[C@@]1(c2cc3ccccc3o2)NC(=O)N(CC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)C1=O 13127544 QAONMZZTSSBTSH-DEOSSOPVSA-N 481.530 2.795 0 40 JFAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(Br)cc1 13148611 FODZJSCTTXMZAE-UHFFFAOYSA-N 468.325 2.510 0 40 JFAB COc1ccc([C@H](NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c2nccn2C)cc1 16476383 LANLFVQYDFHQAR-AVRDEDQJSA-N 486.569 2.874 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)OCC(=O)c3ccc4c(c3)OCCCO4)c2)C[C@H](C)O1 19352147 BEKJGBHIFOISFZ-IRXDYDNUSA-N 489.546 2.686 0 40 JFAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccc3c(c2)OCO3)cc1OC 20005613 PKQPWWXXBIBVER-HXUWFJFHSA-N 498.557 2.639 0 40 JFAB CCS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1 20107556 BZPIXIZMFACOJM-UHFFFAOYSA-N 489.579 2.908 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)Nc3ccc(S(=O)(=O)CC)cc3)c2c1 21692072 UYORELCKHDSLGR-UHFFFAOYSA-N 491.591 2.605 0 40 JFAB COC(=O)c1c(NC(=O)[C@H]2CN(S(C)(=O)=O)c3ccccc3O2)sc2c1CCCC2 22518692 QBSFWHPBXJIQTG-OAHLLOKOSA-N 450.538 2.579 0 40 JFAB C[C@H](NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)c1ccc(F)cc1 22537506 GVYXPOHUKDYNCY-AWEZNQCLSA-N 456.923 2.756 0 40 JFAB CCOC(=O)C1=C(COC(=O)C23C[C@@H]4C[C@@H](CC(Br)(C4)C2)C3)NC(=O)N[C@@H]1C 22860798 JLCDHDVTNDALNE-QFDOALFCSA-N 455.349 2.782 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)NCC2(N3CCOCC3)CCCCC2)c1 23730935 NURXXVGPPUGPIA-UHFFFAOYSA-N 455.596 2.621 0 40 JFAB Cn1c(=O)c2ccc(C(=O)NC[C@H](c3ccccc3)c3c[nH]c4ccccc34)nc2n(C)c1=O 24441361 LSHSVFXNYWQCMF-LJQANCHMSA-N 453.502 2.675 0 40 JFAB CCN(CCC(=O)Nc1ccc(C(N)=O)cc1)S(=O)(=O)c1cc(Br)ccc1OC 24453985 UOHLCELNUDKUBL-UHFFFAOYSA-N 484.372 2.596 0 40 JFAB CCOC(=O)C1=C(C)N([C@@H]2CCS(=O)(=O)C2)C(=O)N[C@@H]1c1cccc(Br)c1 24985524 OTPPXGFIVKUAHY-GDBMZVCRSA-N 457.346 2.540 0 40 JFAB COc1ccc(-c2nnn(C3CCN([C@H]4CC(=O)N(c5cccc(C)c5)C4=O)CC3)n2)cc1OC 25174569 RMSZSQUGDRHBCH-FQEVSTJZSA-N 476.537 2.635 0 40 JFAB O=C(COC(=O)CNS(=O)(=O)c1ccc(Cl)c(Cl)c1)Nc1cc(F)ccc1F 28800256 DSOCLCPKFKZCCP-UHFFFAOYSA-N 453.250 2.732 0 40 JFAB CC[C@@H](C)NC(=O)CN1CCN(C(=O)C2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)CC1 29453524 TVWXTTGWNGQGAH-QGZVFWFLSA-N 482.547 2.617 0 40 JFAB O=C(Cc1ccc(NS(=O)(=O)c2cccs2)cc1)NCc1cccnc1N1CCOCC1 30309679 WTXPLRHQHLDSHY-UHFFFAOYSA-N 472.592 2.639 0 40 JFAB CO[C@H](CC(c1c(O)cc2cc(C)oc(=O)c2c1O)c1c(O)cc2cc(C)oc(=O)c2c1O)C(=O)O 31166403 DYFXVIVUWANJGN-MRXNPFEDSA-N 498.440 2.960 0 40 JFAB biogenic,in-vitro CN(Cc1ccsc1)C(=O)CN1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 31583668 IGZNBBJZXFOROY-UHFFFAOYSA-N 478.459 2.537 0 40 JFAB Cc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)cc1Cl 32125300 RGOJQPZFCAEROM-UHFFFAOYSA-N 467.016 2.857 0 40 JFAB O=C1CN(C(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)c2ccc(C(F)(F)F)cc2N1 32857839 DJPJRDRINUTONO-UHFFFAOYSA-N 492.479 2.852 0 40 JFAB O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)N[C@@H]1CCCc2ccccc21 35421736 XRKUDRXTAXNYPJ-XMMPIXPASA-N 453.608 2.675 0 40 JFAB O=C1NC2(CCN(S(=O)(=O)c3ccccc3F)CC2)N=C1c1ccc(Br)cc1 35445317 DUAQWELCVMPZNK-UHFFFAOYSA-N 466.332 2.688 0 40 JFAB COCCNS(=O)(=O)c1ccc(C(=O)N(Cc2cccc(F)c2)C[C@@H]2CCCO2)cc1 58113531 XFHYFQZHBWCPNM-FQEVSTJZSA-N 450.532 2.572 0 40 JFAB CCNC(=O)[C@@H]1CCCN(c2nc3ncn(CC(=O)Nc4cccc(SC)c4)c(=O)c3s2)C1 67226307 RECIQZAQKGJNMD-CQSZACIVSA-N 486.623 2.566 0 40 JFAB O=C(NC(=S)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)c1ccccc1I 100750584 JLKMOJANBJPBNA-STQMWFEESA-N 479.343 2.587 0 40 JFAB C[C@@H](C(=O)OCC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 103466575 FTTCZCGDOCWLMV-YTQUADARSA-N 478.549 2.991 0 40 JFAB Cc1ccc(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)OCC(=O)C23CC4CC(CC(C4)C2)C3)cc1C 105754195 WLAUQGQMNQRYTD-VLPCBDJASA-N 475.607 2.756 0 40 JFAB COc1ccc(NC(=O)CSC(=S)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)c(OC)c1 113482059 FEICQDUVRZUCRI-HUUCEWRRSA-N 459.593 2.941 0 40 JFAB CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 222415885 UZDFBVNCGIANDB-INIZCTEOSA-N 482.002 2.586 0 40 JFAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O 223008930 KTJMTFWKXKYRHK-VWLOTQADSA-N 493.629 2.834 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 224024494 WPTLFHACUMONAX-QGZVFWFLSA-N 496.029 2.976 0 40 JFAB COc1ccc(CN(C(=O)CN(c2cccc(F)c2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)cc1 224468455 NYORJSAADGTZHV-SFHVURJKSA-N 493.601 2.790 0 40 JFAB Cc1cccc(N(CCCC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)S(C)(=O)=O)c1C 224554611 VFQIJOPNQNGFIR-UHFFFAOYSA-N 467.613 2.884 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O 225050862 PRPYJICUKXKTSI-UHFFFAOYSA-N 498.605 2.849 0 40 JFAB CC(C)NC(=O)c1ccccc1NC(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O 225139521 FVHKJPBHAKUCNN-UHFFFAOYSA-N 475.567 2.781 0 40 JFAB O=C(Nc1nnc(S(=O)(=O)NCc2nc(-c3ccccc3)no2)s1)c1ccc(Cl)cc1 225622434 WLUQXHRYNPBMMK-UHFFFAOYSA-N 476.927 2.972 0 40 JFAB CCC(=O)Nc1cc(S(=O)(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)ccc1OC 408697241 HYSXATIZAZHINJ-UHFFFAOYSA-N 452.485 2.648 0 40 JFAB O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@H]2C(=O)N1c1ccc2c(c1)OCO2 504253776 SSLKITCDSVLEMR-LEWJJULVSA-N 496.317 2.609 0 40 JFAB biogenic CC(=O)N1CCN(Cc2cccc(OCCn3cc(C)cn3)c2)C[C@@](O)(COc2ccccc2)C1 585279062 CGSSOUNKNXEEQN-MHZLTWQESA-N 478.593 2.745 0 40 JFAB CC(=O)N1CCN(CC2(O)CCN(c3ccc(C)cc3)CC2)C[C@](O)(COc2ccc(F)c(C)c2)C1 585281805 BAKOXFPRSPHCFF-MUUNZHRXSA-N 499.627 2.748 0 40 JFAB CC(C)[C@H](NC(=O)c1ccc(Cl)cc1OC[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O 2037879892 VXRZGGMKFAAWGS-XERREHJYSA-N 475.973 2.633 0 40 JFAB COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(OC)c(OC)c3)cc2)nc(OC)n1 839081 JQGMWCQCKJZBNT-UHFFFAOYSA-N 474.495 2.564 0 40 JFAB COC(=O)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C[C@H]4CCCO4)CC(=O)N32)cc1 2123274 VUQSJQSXEAXPOK-MOADCYBESA-N 473.529 2.818 0 40 JFAB biogenic Cc1cc(I)ccc1NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 2648916 HWIKLUPOXNSMPE-UHFFFAOYSA-N 486.331 2.873 0 40 JFAB O=C(c1cnn2c(C(F)F)cc(-c3ccc(F)cc3)nc12)N1CCN(C(=O)[C@H]2CCCO2)CC1 2778375 QNHVGZAJSLKKCH-LJQANCHMSA-N 473.455 2.936 0 40 JFAB Cc1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1NS(=O)(=O)c1ccc(F)cc1 3329472 IKMVBWUKZMFSKG-UHFFFAOYSA-N 455.515 2.687 0 40 JFAB O=C(Nc1cccc(S(=O)(=O)N2CCN(C(=O)C3CCCC3)CC2)c1)Nc1nccs1 3989252 SPEJDCTWLFPQCS-UHFFFAOYSA-N 463.585 2.810 0 40 JFAB CN(Cc1cnn(Cc2ccccc2)c1)C(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1 8718729 VYEVELGIRXIRLJ-FMIVXFBMSA-N 480.590 2.624 0 40 JFAB O=C(OCC(=O)N1CCCC1=O)c1ccccc1NS(=O)(=O)c1ccc(Br)s1 8826157 NDYDPDFPGUXJFK-UHFFFAOYSA-N 487.353 2.617 0 40 JFAB CCOc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2[C@H]2CCS(=O)(=O)C2)ccc1O 8917267 JORFMEGBTPBDBZ-XOBRGWDASA-N 455.488 2.630 0 40 JFAB CCOc1cc(CNCCNC(=O)c2nonc2N)cc(Cl)c1OCc1ccc(F)cc1 9194425 STVNXRKHVAZMDN-UHFFFAOYSA-N 463.897 2.942 0 40 JFAB CCOC(=O)N1CCN(C(=O)CSc2ccc3nnc(-c4ccc(OCC)cc4)n3n2)CC1 9415217 CYVSFEDOUYZTBX-UHFFFAOYSA-N 470.555 2.583 0 40 JFAB CCOC(=O)[C@H](C)Oc1cccc2c(=O)n(CC(=O)N3CCN(c4ccccc4)CC3)ccc12 9489624 LULXFWLVRBMCAE-IBGZPJMESA-N 463.534 2.681 0 40 JFAB COc1cc(C(=O)OCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)ccc1OCc1ccccc1Cl 9510315 ZFOHRQRVKNSUAZ-QGZVFWFLSA-N 481.954 2.730 0 40 JFAB COc1ccccc1NC(=O)CSc1nc(N)c(NC(=O)c2ccc(Cl)cc2)c(=O)[nH]1 9518151 QIDZLHMQINZESA-UHFFFAOYSA-N 459.915 2.997 0 40 JFAB COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)[C@H]1CS[C@@]2(c3ccccc3)CCC(=O)N12 9637042 MCVJXUBTTZSKJU-JLCFBVMHSA-N 490.559 2.538 0 40 JFAB C[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)N(c1ccc(F)cc1)S(C)(=O)=O 9668824 AZPXPMFFJIMSRE-ZDUSSCGKSA-N 498.583 2.876 0 40 JFAB CC(C)[C@H](NC(=O)c1ccc2c(c1)OCO2)c1nnc(SCC(=O)Nc2nccs2)n1C 9699136 PNSKJOLKMHHEPJ-INIZCTEOSA-N 474.568 2.858 0 40 JFAB COc1ccc(S(=O)(=O)CCCC(=O)Nc2nnc(Cc3ccc4c(c3)OCO4)o2)cc1 9702095 WHNJLKKRVHIDIF-UHFFFAOYSA-N 459.480 2.590 0 40 JFAB COc1ccc(-c2ccc(=O)n(CCNS(=O)(=O)c3cccc(C(F)(F)F)c3)n2)cc1 9844552 SQJSBDHSCAHHFL-UHFFFAOYSA-N 453.442 2.916 0 40 JFAB CCCCOC(=O)c1ccc(N2C(=O)C[C@@H](N3CCC(CCN4CCOCC4)CC3)C2=O)cc1 9933878 PPLCSHHYLQHTJV-HSZRJFAPSA-N 471.598 2.710 0 40 JFAB O=C(Cn1cnc2sccc2c1=O)Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2 9952753 JOEMDQGEQVEFFS-UHFFFAOYSA-N 462.487 2.755 0 40 JFAB CC(=O)N[C@H](CC(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)c1ccccc1 10141447 IZTPRRUPOMQAEX-HXUWFJFHSA-N 494.411 2.550 0 40 JFAB Cn1cc(C(=O)N2CCN(C(=O)CCC3CCCC3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 11666164 KSCUOKSYOYDCJH-UHFFFAOYSA-N 461.566 2.931 0 40 JFAB COc1ccc(Cl)cc1NC(=O)CSc1nc(N)c(NC(=O)c2ccccc2)c(=O)[nH]1 12140415 QJBYADSYZCMSDV-UHFFFAOYSA-N 459.915 2.997 0 40 JFAB COCCNC(=O)[C@@H](c1ccc(C)cc1)N(C(=O)C(=O)NC1CCCC1)c1ccc2c(c1)OCCO2 12641110 GCDRXZIQAZQRHF-XMMPIXPASA-N 495.576 2.662 0 40 JFAB O=C(Nc1cc(Cl)ccc1C(=O)N1CCN([C@H]2CCS(=O)(=O)C2)CC1)c1cccs1 12932934 ONMCNPTZNZBLPP-HNNXBMFYSA-N 468.000 2.599 0 40 JFAB CCc1ccc(-c2csc(NC(=O)[C@@H](C)OC(=O)Cn3[nH]c(=O)c4ccccc4c3=O)n2)cc1 13164829 BYXKNDYYUATVGK-CQSZACIVSA-N 478.530 2.946 0 40 JFAB COc1ccc(S(=O)(=O)NCC(=O)N(Cc2ccco2)[C@H](C(=O)NC(C)(C)C)C(C)C)cc1 13503023 JQJCZCUWHPRUGP-NRFANRHFSA-N 479.599 2.535 0 40 JFAB COc1ccc([C@H](c2nnnn2C[C@H]2CCCO2)N2CCN(c3ccc(F)cc3)CC2)c(OC)c1 13504476 WEWILQSQNHJVCR-ZJSXRUAMSA-N 482.560 2.920 0 40 JFAB CC[C@H](C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O)N(c1ccc(C)cc1)S(C)(=O)=O 13713391 PHNBUKWOWMOAPQ-HXUWFJFHSA-N 456.568 2.976 0 40 JFAB COc1ccc(C)c2sc(N(C[C@H]3CCCO3)C(=O)C3CCN(S(C)(=O)=O)CC3)nc12 13789252 CXANTVPQZWJCNT-MRXNPFEDSA-N 467.613 2.797 0 40 JFAB CCC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2ccc(OC)c(OC)c2)CC1 14271703 VTKDCTQPAGGREB-UHFFFAOYSA-N 456.568 2.889 0 40 JFAB COc1ccc(S(=O)(=O)NC[C@@H]2CCC[C@@H](CNS(=O)(=O)c3ccc(OC)cc3)C2)cc1 16217306 DGRSCYILIRXJDC-QZTJIDSGSA-N 482.624 2.767 0 40 JFAB COc1cc(/C=C/C(=O)OCC(=O)N2CCN(c3ccccc3F)CC2)cc(OC)c1OC 18223572 GENCLLGMMJANBS-CMDGGOBGSA-N 458.486 2.757 0 40 JFAB CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCOCC3)cc2c1 19519919 ZXZKESXBIAAIAA-QFIPXVFZSA-N 464.501 2.522 0 40 JFAB Cc1cc(I)ccc1NC(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C 20492593 XUFHQVYYUVORIJ-UHFFFAOYSA-N 491.326 2.990 0 40 JFAB CCOC(=O)c1ccc(NC(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)cc1Cl 22527655 WVTGJHYAVMCYNT-UHFFFAOYSA-N 454.888 2.650 0 40 JFAB O=C(CN1CCN(CC(=O)NC2CC2)CC1)Nc1sc2c(c1C(=O)c1ccccc1)CCCC2 22793550 IDNMOOIRJAWSKB-UHFFFAOYSA-N 480.634 2.693 0 40 JFAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)CSc2nnc(-c3cccnc3)o2)CC1 23006255 VMMLAFMKORVIFL-UHFFFAOYSA-N 466.567 2.623 0 40 JFAB CCCCS(=O)(=O)N[C@@H](C)C(=O)OCc1nc2ccccc2c(=O)n1-c1ccc(F)cc1 32837566 GEDTWTHZIJCDNG-HNNXBMFYSA-N 461.515 2.676 0 40 JFAB CN(C)C(=O)Cn1c(=O)/c(=C/c2ccc(Cl)cc2)s/c1=C\C(=O)c1ccccc1Cl 33497105 WOMWMLKPXGKKPS-AEBOSEQSSA-N 461.370 2.797 0 40 JFAB CN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3nc4c(F)cc(F)cc4s3)c2)CC1 34675303 AJQNANVJQPTFFH-UHFFFAOYSA-N 452.508 2.763 0 40 JFAB CN(C)[C@@H](CNC(=O)c1ccccc1NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1)c1ccccc1 39987641 BTYWJNAFAYVRQW-QFIPXVFZSA-N 479.562 2.690 0 40 JFAB CCOC(=O)c1cn(CC)c2cc(N3CCN(Cc4cnn(CC)c4)CC3)c(F)cc2c1=O 54976627 SKCHWJJADGXJMP-UHFFFAOYSA-N 455.534 2.876 0 40 JFAB CN(C)S(=O)(=O)c1ccc(NC(=O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 58450210 LAEJLFJTWWOAEA-UHFFFAOYSA-N 470.517 2.716 0 40 JFAB CC(C)[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1nnc2ccccn12 62613565 PEZZSDJGFPYQSC-LJQANCHMSA-N 477.974 2.531 0 40 JFAB CCOC(=O)C1=C(CN2CCC[C@@H](C(=O)OCC)C2)NC(=O)N[C@H]1c1ccc(SC)cc1 67286914 GDXOKXWETWXHOQ-UZLBHIALSA-N 461.584 2.855 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCCCc1cn(-c2ccccc2)nc1C 69623067 ACJQZUNTYKKMPD-UHFFFAOYSA-N 482.606 2.873 0 40 JFAB O=C(NC1CCCCC1)[C@@H]1CCCN(C(=O)Cc2ccc(S(=O)(=O)N3CCCC3)s2)C1 70004341 QQPLGHHTJQMTKF-QGZVFWFLSA-N 467.657 2.763 0 40 JFAB O=C(Cn1c(=O)n(CC(=O)NC2CCCC2)c(=O)c2oc3ccccc3c21)NCCC1=CCCCC1 72332011 MBARUPUQMNQJBU-UHFFFAOYSA-N 492.576 2.975 0 40 JFAB CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 222415598 QZSCPYHZQQQVCX-KRWDZBQOSA-N 466.003 2.886 0 40 JFAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 224092789 PZJJDWDDTPAPRA-SFHVURJKSA-N 463.575 2.781 0 40 JFAB C[C@@H](SCc1ccccc1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 224431834 MRYXMVXVELHQJC-GOSISDBHSA-N 464.609 2.524 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NS(=O)(=O)c1cc(C(C)C)c(OC)cc1C 224519093 KJSHAFWWPATYGS-UHFFFAOYSA-N 498.623 2.957 0 40 JFAB CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 224606130 NZSFEUNLOFCZBH-QFIPXVFZSA-N 459.612 2.747 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 224687059 JPEGVZGASMPKMO-SFHVURJKSA-N 463.575 2.844 0 40 JFAB COC(=O)CSc1nnc(NC(=O)CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)s1 225307425 SVHVYIRLSHSPCU-UHFFFAOYSA-N 485.396 2.515 0 40 JFAB CN(C)CCOc1ccc(C(=O)N(C)C[C@]2(O)CCCN(c3ccnc4ccncc34)C2)cc1 257224578 FCJOVTFUYNPLQR-AREMUKBSSA-N 463.582 2.674 0 40 JFAB CN1CCN(C(=O)C[C@@]2(COc3ccc(Cl)cc3)CN(Cc3nccs3)CCO2)CC1 257291253 QGGLNYSANSBAFU-QFIPXVFZSA-N 465.019 2.611 0 40 JFAB CC(C)Oc1cccc(N(CC(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)c1 260917490 DOGWLEPYWIGGFU-MRXNPFEDSA-N 468.597 2.521 0 40 JFAB CC(C)Oc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)NCCN3CCOCC3)CC2=O)cc1 408576899 HDSVWCWQDKFVRW-HXUWFJFHSA-N 494.592 2.527 0 40 JFAB Cc1ccc(S(=O)(=O)Nc2ccc(I)cc2)cc1C(=O)N1CCOCC1 408610689 VIKIELPRQVXHLZ-UHFFFAOYSA-N 486.331 2.873 0 40 JFAB CCOC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2)CC1 409142018 AGYLTWIFOMLYQY-GOSISDBHSA-N 474.579 2.907 0 40 JFAB O=C(NC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCOCC1)N[C@H]1CCCN(c2ncccn2)C1 522938311 DMKOGXQRRCMOHR-PMACEKPBSA-N 478.519 2.837 0 40 JFAB O=C(CCn1ccnc1)N1CCCCC2(CO)CCN(CC2)C(=O)c2ccccc2OCC1 643578573 GTYPEJCTBCZZLK-UHFFFAOYSA-N 454.571 2.579 0 40 JFAB CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)[C@H](C)N1CCC2(CC1)OCCO2 2247932 OVAASBPSJWVMBW-AWEZNQCLSA-N 461.515 2.528 0 40 JFAB COC(=O)c1c(NC(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)sc2c1CCCC2 3336051 JQMQHMQYRZXXQO-HSZRJFAPSA-N 453.520 2.746 0 40 JFAB Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)OCC(=O)N1CCN(C(=O)c2ccco2)CC1 3550678 DSGBAWQIWGSKRM-ZHACJKMWSA-N 462.506 2.623 0 40 JFAB CCOc1ccc2[nH]c(=O)c(CN(CCO)C(=S)NCCc3ccc(OC)c(OC)c3)cc2c1 6196640 ISFIBFHSKDGWOG-UHFFFAOYSA-N 485.606 2.856 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccncc3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1 8438717 VSVVKFSZPMSLNJ-WLJFKGHSSA-N 479.558 2.601 0 40 JFAB O=C([C@H]1CN(C(=O)c2ccc(OCc3cscn3)cc2)c2ccccc2O1)N1CCOCC1 8724297 QSMIQDOXMWYJGJ-JOCHJYFZSA-N 465.531 2.989 0 40 JFAB CCc1ccc(N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)CC2=O)cc1 9191101 OPUFSNWTPRMCKD-QGZVFWFLSA-N 465.535 2.831 0 40 JFAB Cc1ccc2nc(COC(=O)[C@H]3CCCN3S(=O)(=O)c3ccc(Cl)cc3)cc(=O)n2c1 9487184 QKHHZYNMXIFXRH-GOSISDBHSA-N 461.927 2.553 0 40 JFAB CCCCOc1ccc(C(=O)Nc2nnc(SCC(=O)NCC(=O)OCC)s2)cc1 9600038 SUPCISXWBBFWGN-UHFFFAOYSA-N 452.558 2.741 0 40 JFAB Cn1cnc2c1c(=O)n(CCCOc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c(=O)n2C 9635232 VTSRZLHJDXYKDX-UHFFFAOYSA-N 450.339 2.940 0 40 JFAB O=C(OCC(=O)N1CCN(c2ccccc2)CC1)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 9670441 INEKXTHINRUUCZ-VWLOTQADSA-N 497.551 2.786 0 40 JFAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)C3=NNC(=O)CC3)ccc2N2CCCCC2)cc1 9714041 ONWWHVHOGVPHDU-UHFFFAOYSA-N 485.566 2.691 0 40 JFAB Cc1ccc(C(=O)[C@@H](OC(=O)CNC(=O)CNS(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1 10041812 DYUFRONZSBZKHE-SANMLTNESA-N 494.569 2.865 0 40 JFAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(S(=O)(=O)N(C)C)CC3)cc2)cc1C 10335935 RBWRQCBJMSPHEE-UHFFFAOYSA-N 494.639 2.561 0 40 JFAB COc1ccc(CCNC(=O)COc2ccc3c(c2)OC2(CCN(C(C)=O)CC2)CC3=O)cc1OC 12296439 DCQPNUPUYYABCW-UHFFFAOYSA-N 496.560 2.788 0 40 JFAB biogenic COC(=O)[C@H](C)NC(=O)c1cccc(S(=O)(=O)Nc2cc(C)ccc2Br)c1 12536265 BYDFIWMJHMSAJN-LBPRGKRZSA-N 455.330 2.850 0 40 JFAB CN(Cc1ccc(Br)cc1)C(=O)CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 12756355 VKHFFAMALNQRET-UHFFFAOYSA-N 498.418 2.943 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3cnn(-c4ccccc4)c3C)CC2)cc1 12756633 JSWNDFVMUQKWDP-UHFFFAOYSA-N 454.552 2.726 0 40 JFAB CC[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)NCCc2ccc(OC)c(OC)c2)C1=O 12817094 MJDZZCDTUXCMBL-QHCPKHFHSA-N 459.930 2.873 0 40 JFAB CCOc1ncccc1C(=O)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1 13041231 ZRGQEUOVAUFVOM-UHFFFAOYSA-N 459.446 2.526 0 40 JFAB Cc1ccc(-c2noc([C@H]3CCCN(S(=O)(=O)c4ccc(S(=O)(=O)NC5CC5)cc4)C3)n2)o1 13083997 KYQYIJXZWTVBPM-HNNXBMFYSA-N 492.579 2.647 0 40 JFAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)CNC(=O)c2ccc(Br)cc2)CC1 14254224 CJLKFDBKFBFIGS-UHFFFAOYSA-N 487.398 2.579 0 40 JFAB Cc1c(C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)sc2nc3n(c(=O)c12)CCC3 16102875 ZPKAQPXKNLJYFZ-UHFFFAOYSA-N 480.546 2.932 0 40 JFAB Cc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)S(C)(=O)=O)cc1 19856433 MDYQHAXDNRBAIR-UHFFFAOYSA-N 479.624 2.964 0 40 JFAB Cc1ccc(S(=O)(=O)N[C@H](CC(C)C)C(=O)NCCN2CCN(c3ccccc3)CC2)cc1 23172193 KOMXMBKZUUHELI-XMMPIXPASA-N 472.655 2.626 0 40 JFAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)Nc1ccc(OC(F)F)cc1 23230830 PZNAOQPUSOMUJA-UHFFFAOYSA-N 496.463 2.663 0 40 JFAB Cc1c(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)c(=O)n(-c2ccccc2)n1C 24610192 PIDFDUAAOBVYLH-UHFFFAOYSA-N 486.569 2.804 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1NC(=O)Cc1nc(-c2cccs2)oc1C 25043625 UQPZEXGDSOFKCU-UHFFFAOYSA-N 490.607 2.837 0 40 JFAB NS(=O)(=O)c1cc(C(=O)N2CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)ccc1Cl 29284711 DZYVQUWPFMATSE-UHFFFAOYSA-N 477.892 2.844 0 40 JFAB Cn1c(=O)c2c(nc(Cl)n2CCCc2nc(-c3cccc(C(F)(F)F)c3)no2)n(C)c1=O 32873914 OTBWFQSUYXYDDA-UHFFFAOYSA-N 468.823 2.789 0 40 JFAB CC(=O)c1ccc(OC[C@H](O)CN2C(=O)N[C@@H](c3ccc(F)c(Br)c3)C2=O)cc1 32932986 LZGCCJYMLRQGHI-KDOFPFPSSA-N 465.275 2.824 0 40 JFAB Cc1ccccc1-c1nn2c(=O)cc(CN3CCN(C(=O)COc4ccccc4F)CC3)nc2s1 35535427 DBUSAMWJKRHVLT-UHFFFAOYSA-N 493.564 2.989 0 40 JFAB Cn1cc([C@H](C(=O)O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(C(=O)O)ccc21 36357523 VUMRFZAPTXSREQ-JOCHJYFZSA-N 451.479 2.549 0 40 JFAB O=C(NCCCN1CCCC1)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1 38755613 XWHSKZVAKOQZME-UHFFFAOYSA-N 472.449 2.593 0 40 JFAB COc1ccc(C(=O)N[C@@H](C(=O)NC2CCN(C(=O)c3cccc(O)c3)CC2)C(C)C)cc1 40123084 BOUBOFHJUOKNAG-JOCHJYFZSA-N 453.539 2.576 0 40 JFAB COC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)CN1CCN(c2ccccc2OC)CC1 57054287 COFYCQJLRYACGX-UHFFFAOYSA-N 482.537 2.741 0 40 JFAB CN(C(=O)c1cn(C)nc1S(=O)(=O)N1CCN(c2ccc(Cl)cc2)CC1)C1CCCCC1 67337685 YMYTVBKBCAOGOK-UHFFFAOYSA-N 480.034 2.989 0 40 JFAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Br)c(OC)c(OC)c3)C2=O)o1 108287300 GESUWEPXRPGCGH-QPEQYQDCSA-N 465.256 2.939 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1 222719050 UESNSOJPLRPBBL-FQEVSTJZSA-N 471.623 2.957 0 40 JFAB CC[C@@H](NC(=O)CN(Cc1ccccc1Cl)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 223397778 IVDHJLBJHPUNQC-LJQANCHMSA-N 473.016 2.773 0 40 JFAB CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCc3ccc(CN4CCCC4)cc3)c2)CC1 224507699 JMYZVAJURRQQQB-UHFFFAOYSA-N 491.057 2.802 0 40 JFAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225121286 RGLFGMRXDSZKBB-YUVXSKOASA-N 453.583 2.968 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCc1ccc(OC)c(OC)c1 225161093 ZYZGPCWKWFSPJF-UHFFFAOYSA-N 462.568 2.746 0 40 JFAB COc1ccc(CCNC(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1OC 225397295 LCIKMSWVNFEYTB-UHFFFAOYSA-N 456.511 2.887 0 40 JFAB COc1ccc(-c2cnc(N)nc2[C@H]2CCCN(Cc3ccnc(N4CCOCC4)n3)C2)cc1 257243070 IFJAZPRHXHDVGS-IBGZPJMESA-N 461.570 2.741 0 40 JFAB COC(=O)c1cccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccc(OC)cc3)n2C)c1 408596213 PYQITSDMQFXMIN-AWEZNQCLSA-N 483.550 2.832 0 40 JFAB COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)cc1 409148197 YKXRJVYDPNWMEQ-UHFFFAOYSA-N 454.548 2.911 0 40 JFAB COc1cc([C@H](CC(=O)NC[C@H](c2ccco2)N(C)C)c2oc(C)cc(=O)c2O)ccc1O 524731924 PLQVGMFAELUSGA-DLBZAZTESA-N 456.495 2.902 0 40 JFAB biogenic CN1CCN(C(=O)c2cnc(Nc3cccc([C@@H]4CN(C(=O)OC(C)(C)C)CCO4)n3)s2)CC1 2037836251 WOLLASJRIFZHOH-KRWDZBQOSA-N 488.614 2.978 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3OC)c(=O)n2[C@H]1c1cccs1 631557 LOKPCCBBUUFWEO-OLROSQPISA-N 470.572 2.877 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)[nH]c3C)c(=O)n2[C@H]1c1ccccc1OC 667035 XIEBQVXELXYKCF-JCAJYURWSA-N 451.548 2.752 0 40 JFAB COc1ccc(-c2nnn(CC(=O)N(C3CCCCC3)[C@H](C)C(=O)NC3CCCC3)n2)cc1OC 885927 LWEYITSKHCPNSX-QGZVFWFLSA-N 484.601 2.966 0 40 JFAB COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(N3C(=O)c4ccc(C(=O)OC)cc4C3=O)cc1)C2=O 3143004 RGCBMCNSVJZRPP-UHFFFAOYSA-N 484.420 2.861 0 40 JFAB CC(=O)c1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1 3286280 DOFKDXGJFJBUSD-UHFFFAOYSA-N 456.476 2.756 0 40 JFAB CN(C)S(=O)(=O)c1cccc(-c2nn(CN3CCC[C@@H](O)C3)c(=S)n2-c2ccc(F)cc2)c1 3362393 YTBITHGMCUDTKQ-LJQANCHMSA-N 491.614 2.874 0 40 JFAB COc1ccc(S(=O)(=O)N(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)C[C@@H]2CCCO2)cc1 6239913 KRZPHLAMZRYMBM-SFHVURJKSA-N 472.519 2.635 0 40 JFAB CCOc1cc(C(=O)OCC(=O)Nc2c(C)cccc2C)ccc1OCC(=O)N1CCOCC1 8685143 LWQZFYDTRUDZNO-UHFFFAOYSA-N 470.522 2.735 0 40 JFAB CCN(CC)C(=O)c1ccc(NC(=O)CN2C(=O)N[C@](CC)(c3ccc(OC)cc3)C2=O)cc1 8755766 INTBTXJHOPFYMV-RUZDIDTESA-N 466.538 2.973 0 40 JFAB Cc1cccc(NC(=O)CN(C)[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1C 9125667 UANVZZBNLCSYLT-LJQANCHMSA-N 472.611 2.985 0 40 JFAB CSc1ncc(C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)n1-c1ccccc1 9245581 CLURXNAXDIVZFG-UHFFFAOYSA-N 458.565 2.867 0 40 JFAB Cc1ccc(C)c(N(CC(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)S(C)(=O)=O)c1 9426998 RGNGSXGFCRRKJP-GOSISDBHSA-N 459.568 2.617 0 40 JFAB CC(=O)Nc1nc(SCC(=O)N2CCc3ccccc32)[nH]c(=O)c1NC(=O)c1ccc(F)cc1 9518261 UDXYWYHIFBDWLM-UHFFFAOYSA-N 481.509 2.801 0 40 JFAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)N[C@@H]1CCS(=O)(=O)C1 9587463 HWPXYICFIMVNSZ-GFCCVEGCSA-N 481.958 2.574 0 40 JFAB Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)[C@H](C)NS(=O)(=O)c1ccc2c(c1)OCCCO2 9595182 FMMYSWLJXZBPID-SFHVURJKSA-N 498.605 2.976 0 40 JFAB COc1ccc(NC(SCC(=O)N2CCCC[C@H]2C)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9973850 XBJINJLTPUQOON-CQSZACIVSA-N 460.556 2.503 0 40 JFAB Cc1ccc(C(C)C)c(OC[C@@H](O)Cn2c(N3CCCCCC3)nc3c2c(=O)n(C)c(=O)n3C)c1 10386110 UASKYCVUHBPVLN-IBGZPJMESA-N 483.613 2.686 0 40 JFAB CC(C)(C)NC(=O)NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 12530465 LSWBQRJKVZAUOP-UHFFFAOYSA-N 473.979 2.686 0 40 JFAB Cc1cc(NC(=O)CN2C[C@@H](C(=O)N3CCOCC3)Oc3ccccc32)ccc1Br 12536893 KAZITMCYRJQMEA-FQEVSTJZSA-N 474.355 2.822 0 40 JFAB Cc1ccc(-c2noc(CCC(=O)N3CCN(S(=O)(=O)c4cc(F)ccc4F)CC3)n2)cc1 12768842 SEVGZXAHJBXRNM-UHFFFAOYSA-N 476.505 2.789 0 40 JFAB CC[S@@](=O)c1ccccc1C(=O)O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 12908374 WRWTXHBQXPEQLD-MKTHODDLSA-N 478.592 2.783 0 40 JFAB COc1ccc(Cc2nn3c(=O)/c(=C\c4cccc5ccccc45)sc3nc2=O)cc1OC 12940291 GGHXHRKVOMLJHN-HYARGMPZSA-N 457.511 2.820 0 40 JFAB Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)N(Cc2ccccc2)CC(F)(F)F)cc1 12974827 YFLPOAAPFJQSOD-INIZCTEOSA-N 472.485 2.796 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2cccc(S(=O)(=O)NC(C)C)c2)c1 13102781 XLRHNOBTVNWAAD-UHFFFAOYSA-N 483.612 2.665 0 40 JFAB O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccc2c(c1)OCO2)NCc1ccco1 13501986 VCALPDXSPLOAOY-UHFFFAOYSA-N 456.480 2.533 0 40 JFAB CN(C(=O)COC(=O)CCN1c2ccccc2Sc2ccccc21)[C@H]1CCS(=O)(=O)C1 13522740 VFAZGQAIAKJAKV-INIZCTEOSA-N 460.577 2.868 0 40 JFAB CN1C(=O)[C@]23C[C@H]4C(C)(C)[C@@]5(C[C@@]41CN2CC[C@@]3(C)O)C(=O)Nc1c5ccc2c1OC=CC(C)(C)O2 14637263 UVZZDDLIOJPDKX-ITKQZBBDSA-N 493.604 2.796 0 40 JFAB biogenic,in-vitro O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CCN(S(=O)(=O)c2ccccc2)CC1 14829894 CCURGFUDPHZIIF-UHFFFAOYSA-N 491.635 2.901 0 40 JFAB CCOC(=O)c1c(NC(=O)[C@H](C)Sc2nc(O)c3cnn(CCO)c3n2)sc2c1CCCC2 17297476 KLYHANWZJZTLRQ-NSHDSACASA-N 491.595 2.761 0 40 JFAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)N2CCCN(C)c3nc4ccccc4nc32)C1=O 17364549 SBBIEUJHVPTZFN-RUZDIDTESA-N 458.522 2.660 0 40 JFAB COCCn1nnnc1[C@@H](c1cc2cc(C)ccc2[nH]c1=O)N1CCN(c2cccc(C)c2C)CC1 19972824 CMFCZORUDVKQHL-RUZDIDTESA-N 487.608 2.998 0 40 JFAB COc1ccc(S[C@H](C)C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)cc1 20105252 SZQIVWVBYGEVDU-OAHLLOKOSA-N 466.581 2.844 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1ccc(CN2CCOCC2)cc1 20108383 YQVRTXOFJGBAAD-UHFFFAOYSA-N 452.536 2.967 0 40 JFAB CC(C)NS(=O)(=O)Cc1ccc(CNC(=O)CCn2c(=O)oc3cc(Cl)ccc32)cc1 21043120 ABYCUEXPGJCBEB-UHFFFAOYSA-N 465.959 2.782 0 40 JFAB Cc1cc(Br)ccc1NC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)OCCO2 22151172 GZNMWULJEKXIBA-UHFFFAOYSA-N 455.330 2.788 0 40 JFAB CCOc1ccc(-n2ccn(CC(=O)Nc3ccc(Br)cc3F)c(=O)c2=O)cc1 22725581 PBTFFBUBSHMTER-UHFFFAOYSA-N 462.275 2.938 0 40 JFAB CCOc1ccc(NC(=O)CSc2nc(=O)n(CCN3CCOCC3)c3c2CCCC3)cc1 22909098 ZVSLOJIARQTFTF-UHFFFAOYSA-N 472.611 2.584 0 40 JFAB Cc1nc(COc2ccccc2C(=O)N2CCN(CC(=O)Nc3cccc(C)c3C)CC2)no1 23693144 JTIWEODJDGRHTI-UHFFFAOYSA-N 463.538 2.970 0 40 JFAB C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)Nc1ccc(C(=O)c3nccn3C)cc1)C2=O 24596936 DZVOTJWFSWYLRX-MYYSRTQBSA-N 451.527 2.726 0 40 JFAB O=C(Cc1ccc(N2CCCC2=O)cc1)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 24679074 HVEMLOKHJCOCHP-UHFFFAOYSA-N 495.523 2.908 0 40 JFAB CN1C(=O)N(C)C(=O)C2(Cc3ccc(Cl)cc3N3CCN(Cc4ccccc4)C[C@@H]32)C1=O 25183014 HVRCDWHLAUUYDD-HXUWFJFHSA-N 452.942 2.624 0 40 JFAB CCCn1c(N2CCN(C(=O)COc3ccccc3Cl)CC2)nc2cc3c(cc2c1=O)OCCO3 28558646 FVBNAYCVJMFVQB-UHFFFAOYSA-N 498.967 2.959 0 40 JFAB O=C(C1CCN(S(=O)(=O)c2cccnc2)CC1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 32805457 MWCZHYDADJLCMB-FQEVSTJZSA-N 457.552 2.617 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCN(CC(=O)N(Cc2ccco2)C2=CCCCC2)CC1 36389817 VOMXUVUZAXGHOX-UHFFFAOYSA-N 462.572 2.677 0 40 JFAB O=C(CSc1nnc(O)c2cc(-c3cccs3)nn12)N1CCN(c2ccccc2)CC1 38653886 VZSHOJNPDHYLJO-UHFFFAOYSA-N 452.565 2.999 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCC[C@@H]2Cc2ccccc2)cc1[C@@]1(C)NC(=O)NC1=O 58158512 DGEKDAQGMTXBDC-UZUQRXQVSA-N 457.552 2.536 0 40 JFAB CC(C)NS(=O)(=O)c1ccc(C(=O)N[C@H](CN(C)C2CCN(C)CC2)c2ccccc2)cc1 58162877 ABQZMWMOOBJMDC-XMMPIXPASA-N 472.655 2.870 0 40 JFAB CCOC(=O)C1=C(CN2CCN(C(=O)c3ccco3)CC2)NC(=O)N[C@@H]1c1cccc(Cl)c1 67205200 SAAIIQQRQWVUAV-HXUWFJFHSA-N 472.929 2.562 0 40 JFAB Cn1c(CN2CCOCC2)cc(=O)c(O)c1CN1CCN(C(c2ccccc2)c2ccccc2)CC1 95479235 ZSFUTDJEGCLUIU-UHFFFAOYSA-N 488.632 2.830 0 40 JFAB COc1ccc2cnn(CC(=O)N[C@@H](CCSC)c3nc4ccccc4[nH]3)c(=O)c2c1OC 96223402 UJHHCMFCGHQVDU-KRWDZBQOSA-N 467.551 2.901 0 40 JFAB COc1ccc([C@H]2Cn3nnc(C(=O)N4CCC(C(=O)NCc5ccccc5F)CC4)c3CO2)cc1 97943668 JRJGJYGYWWOZTL-HSZRJFAPSA-N 493.539 2.866 0 40 JFAB CC(C)(C)NC(=O)[C@H]1N(Cc2cccnc2)C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3F)[C@]3(C)C=C[C@@]12O3 100431546 CHVLMVOAOQLBBG-LNWXUDRGSA-N 492.551 2.815 0 40 JFAB COc1ccc([C@@H]2c3sc(O)nc3S[C@H]3[C@H]2[C@H]2C[C@H]3[C@@H]3C(=O)N([C@H](C)C(=O)O)C(=O)[C@@H]23)cc1 100708169 SVYMQMPCUJNMDW-JSQVLAAUSA-N 486.571 2.804 0 40 JFAB CCc1cccc(C)c1NC(=O)CN1N=N[C@@H]2C(=O)N(c3ccc(OC)c(OC)c3)C(=O)[C@@H]21 101169942 QSBWCIZVFARKFF-LEWJYISDSA-N 451.483 2.507 0 40 JFAB CC(=O)Nc1ccc(N2C[C@@]34C=C[C@H](O3)[C@@H](C(=O)NCCc3c[nH]c5ccccc35)[C@H]4C2=O)cc1 103690974 KSIUKGHMZRYBIB-AALWMKDKSA-N 470.529 2.772 0 40 JFAB CN(C(=O)COC(=O)CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)[C@@]1(c2ccccc2Cl)CCCCC1=O 195540228 ULBZTMDBKQEXKL-RYUVBPIJSA-N 486.952 2.631 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O 222437175 CNSMCUADYPVKNE-LJQANCHMSA-N 475.611 2.713 0 40 JFAB COc1ccc(CN(C)C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(OC)c(OC)c3)C2)cc1 222570752 VKQCJQXTORFXBY-GOSISDBHSA-N 462.568 2.772 0 40 JFAB CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 223254546 BWTLHVHEAPUACA-SFHVURJKSA-N 493.601 2.934 0 40 JFAB CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O[C@@H]1CC(=O)NC1=O 223467889 RJQFEOQLJIVNSW-VQTJNVASSA-N 468.506 2.660 0 40 JFAB in-vitro CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 223608312 WYRALQSUQPXJSM-QGZVFWFLSA-N 466.003 2.968 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 224993242 FSKWSZRSJWLLBA-LJQANCHMSA-N 489.638 2.967 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 225423497 KFKLYZCZFGQPJZ-OAHLLOKOSA-N 469.966 2.717 0 40 JFAB O=C(NCc1ccccc1CN1CCCC1=O)C1CCN(S(=O)(=O)c2ccccc2)CC1 225471967 HHGWRVMJQWKFQC-UHFFFAOYSA-N 455.580 2.526 0 40 JFAB COc1ccc(-c2noc(CNC(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(C)cc4)C3)n2)cc1 225528522 PSBQQGPGIQPEBX-SFHVURJKSA-N 470.551 2.771 0 40 JFAB CCOC(=O)[C@@H]1C(=O)Oc2c(Br)cc(Br)cc2[C@H]1[C@H]1CCOC1=O 257173112 CTWJFOGJKHYWJM-GGZOMVNGSA-N 462.090 2.957 0 40 JFAB CNC(=O)[C@@H]1CN(Cc2ccccc2)CCN1CC(=O)NC(c1ccccc1)c1ccccc1 257201601 AIHDCEVQEBYJSM-VWLOTQADSA-N 456.590 2.825 0 40 JFAB CCc1nccn1CC(=O)N1CCC[C@](COc2ccc(F)cc2)(CC(=O)N2CCOCC2)C1 257223059 DVSXTORVPCCMMP-VWLOTQADSA-N 472.561 2.521 0 40 JFAB CCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccccc3OCC)C2)cc1 408671039 RZHABSPRSUDOOW-KRWDZBQOSA-N 454.479 2.797 0 40 JFAB O=C1N[C@@H](CCC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@H]45)[C@@H]32)C(=O)N1Cc1ccco1 524731540 BEILBSAWGXUBLA-SFKIGLBJSA-N 466.582 2.902 0 40 JFAB biogenic CC(=O)N1CCN(CC2(O)CCN(c3ccc(C)cc3)CC2)C[C@@](O)(COc2ccc(C)c(C)c2)C1 585282482 KTDYENAPWGYJII-LJAQVGFWSA-N 495.664 2.917 0 40 JFAB O=C(CC[C@@H]1N=C2c3ccccc3NC(=S)N2C1=O)N1CCN(c2ccc(F)cc2)CC1 2966800 AODPFAACLVRMKF-IBGZPJMESA-N 451.527 2.623 0 40 JFAB O=C(COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)Nc1nc2ccccc2s1 3332017 JXCVFOOWKCKSTJ-UHFFFAOYSA-N 465.578 2.940 0 40 JFAB CCCNC(=O)NC(=O)CSc1nc2cc(C(=O)OC)ccc2c(=O)n1-c1ccccc1 3454674 FALLFWXXJYOBHU-UHFFFAOYSA-N 454.508 2.500 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(C(=O)NCCc2cc3c(OC)ccc(OC)c3[nH]c2=O)cc1 8772804 LUNBHFGJDMWBKF-UHFFFAOYSA-N 487.578 2.548 0 40 JFAB Cc1cccc(N2C[C@H](C(=O)Nc3nnc(SCC(=O)Nc4cc(C)on4)s3)CC2=O)c1 8830510 VJPWXVADYHYGOK-CYBMUJFWSA-N 472.552 2.865 0 40 JFAB CCN1C[C@@H](CN(C)C(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)Oc2ccccc21 9117951 DUACRTGJLZJUMT-LJQANCHMSA-N 482.606 2.593 0 40 JFAB O=S(=O)(c1ccc(Cl)s1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1 9120334 IHCIPVREVWNJIA-UHFFFAOYSA-N 460.908 2.514 0 40 JFAB CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCC[C@@H]2c2ccc3c(c2)OCCCO3)C1=O 9155197 WBRQSNGVSXZTQK-FQRUVTKNSA-N 478.549 2.873 0 40 JFAB O=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCN(c2ccccn2)CC1 9223477 LYVDIMLLLSBPFO-UHFFFAOYSA-N 456.612 2.928 0 40 JFAB COc1ccc(C(=O)COC(=O)CNC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1 9261820 PRLCDNCUFLYGEW-UHFFFAOYSA-N 472.453 2.652 0 40 JFAB Cc1cc(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(C)n1C[C@H]1CCCO1 9376941 ATLAQNTULLMQAZ-HXUWFJFHSA-N 462.568 2.567 0 40 JFAB CN(Cc1cnn(Cc2ccccc2)c1)C(=O)c1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1 9450215 KZUFIYGXHBTKBC-JOCHJYFZSA-N 468.579 2.661 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H](C)OC(=O)c1ccc(Br)o1 9544864 ZYOHZMVDLHGCTA-LLVKDONJSA-N 459.318 2.785 0 40 JFAB C[C@@H](NC(=O)CNc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)c1ccccc1 9909196 IIUZWKYSNVATMF-LJQANCHMSA-N 472.611 2.597 0 40 JFAB O=C(CCNS(=O)(=O)c1ccccc1)Nc1ccc(-c2csc(N3CCOCC3)n2)cc1 10498896 QXCIAAWBDJAXGG-UHFFFAOYSA-N 472.592 2.954 0 40 JFAB C[C@@H](CCc1ccccc1)NC(=O)[C@H](C)Sc1nc(C(C)(C)C)nc2c1c(=O)n(C)c(=O)n2C 11457331 GPRBJRQEACOGRK-HOTGVXAUSA-N 483.638 2.943 0 40 JFAB Cc1cccc(Cn2cnc3c(cnn3CCNC(=O)/C=C\c3ccc4c(c3)OCO4)c2=O)c1 12072291 SSWFJXLIBDGBQN-VURMDHGXSA-N 457.490 2.508 0 40 JFAB COc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCC3)c3cccc(F)c3)n2)cc1OC 12480588 YDIVDPHSPHUXBQ-UHFFFAOYSA-N 482.516 2.588 0 40 JFAB O=C(CN1CCN(c2ccccc2O)CC1)NCC1(c2ccc3c(c2)OCCO3)CCCC1 12588955 CUEOBGHUNXOGFM-UHFFFAOYSA-N 451.567 2.914 0 40 JFAB C[C@@H](OC(=O)c1n[nH]c2ccccc12)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 12628726 LGCLSGLXOLAZBP-OAHLLOKOSA-N 456.524 2.922 0 40 JFAB CCN1CCN(C(=O)[C@@H](C)OC(=O)c2cccc(S(=O)(=O)Nc3ccc(C)cc3)c2)CC1 13063403 ASBOMQQFWQSETK-GOSISDBHSA-N 459.568 2.505 0 40 JFAB CCCc1ccc(S(=O)(=O)N2CCN(Cn3nc(-c4cccnc4)n(C)c3=S)CC2)cc1 13097665 NBVRWXRQRXFXBF-UHFFFAOYSA-N 472.640 2.930 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCN(CC(=O)N[C@H](C)c2cccc3ccccc23)CC1 13128282 MJPMVRIYDLNCRG-MRXNPFEDSA-N 456.568 2.628 0 40 JFAB Cc1nc(-c2ccc(N(C)C)cc2)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)N2CCOCC2)n1 15672628 URTDLACSOCQEPM-WWNPGLIZSA-N 464.614 2.738 0 40 JFAB biogenic,in-vitro O=C(NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCN(c2ccccn2)CC1)Nc1cccc(F)c1 15672675 KTYZSAFUPWLASV-SXWKCWPCSA-N 452.578 2.875 0 40 JFAB biogenic,in-vitro Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CCc1c(C)[nH]n(-c2ccc(F)cc2)c1=O 16226877 WQSAXLPYFMKATF-UHFFFAOYSA-N 460.531 2.743 0 40 JFAB CCN(CC)Cc1ccccc1CNC(=O)C1CCN(S(=O)(=O)c2c(C)noc2C)CC1 16784218 GGJPTOAMVJHZIB-UHFFFAOYSA-N 462.616 2.850 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCC(C(=O)N4CCOCC4)CC3)cc2)cc1 17909048 ZEQCJCDEJLSLRC-UHFFFAOYSA-N 485.606 2.531 0 40 JFAB COc1ccc(NC(=O)CSc2nnc(CN(c3ccccc3)S(C)(=O)=O)n2C)cc1 19925903 RUASMVYRHFGCDH-UHFFFAOYSA-N 461.569 2.521 0 40 JFAB CCOC(=O)[C@H]1C(=O)N(CCOC)c2nc3ccccc3n2[C@H]1c1cc(OC)c(O)c(OC)c1 20802502 VNWLMACCFMIOPO-UXHICEINSA-N 469.494 2.521 0 40 JFAB O=C(c1ccc(Cl)c(S(=O)(=O)NC[C@H]2CCCO2)c1)N1CCN(Cc2ccccc2)CC1 23866258 FDAORMJJEWYXKN-HXUWFJFHSA-N 478.014 2.755 0 40 JFAB CC(C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)N1CCN(Cc2nc(N)c3ccccc3n2)CC1 24498364 DCMGEJUBKAGEGM-QFIPXVFZSA-N 481.000 2.964 0 40 JFAB CC(=O)N1CCc2cc(C(=O)N3CCN(S(=O)(=O)c4ccc(OC(F)(F)F)cc4)CC3)ccc21 24537287 TWYQEZPTHDABEN-UHFFFAOYSA-N 497.495 2.641 0 40 JFAB O=C(CSc1nnc(N2CCCC2)n1Cc1ccco1)N1CCN(C(=O)c2cccs2)CC1 29070261 RMXMBOUELSVGMC-UHFFFAOYSA-N 486.623 2.658 0 40 JFAB O=C1CN(S(=O)(=O)c2cccc(C(=O)N[C@@H](c3ccccc3)c3ccc(Cl)cc3)c2)CCN1 31968918 HMUHQZRPSGBJDP-QHCPKHFHSA-N 483.977 2.980 0 40 JFAB COc1cccc(NC(=O)CSc2nnc3n(CCC(=O)NC(C)C)c(=O)c4ccccc4n23)c1 33292003 UNUIBSVWOTZSKE-UHFFFAOYSA-N 494.577 2.698 0 40 JFAB CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CCN(CCc3ccccc3)C[C@H]21)C1CCCCC1 34598029 HCSMRSHIIKPNAK-LSAVBLLPSA-N 454.659 2.825 0 40 JFAB O=C(CN1CCN(C(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)CC1)N1CCCCC1 35336380 RIMRNZFKNQUWSW-UHFFFAOYSA-N 458.566 2.705 0 40 JFAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)CCCn2c(=O)oc3ccccc32)CC1 35392676 JFCBXVJSUPCXBX-UHFFFAOYSA-N 450.539 2.774 0 40 JFAB O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)N1CCN1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1 35767878 ZUVXXZLBFXDALY-ALFLXDJESA-N 452.555 2.878 0 40 JFAB O=c1cc(CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)nc2sc(-c3cccs3)nn12 41077419 GEBZOASNPJZVRU-UHFFFAOYSA-N 491.595 2.525 0 40 JFAB COc1cc2c(cc1OC)CN(Cc1cc(=O)c(OCC(=O)NCCc3ccccc3)co1)CC2 49543496 WANOHEHCHYXAKT-UHFFFAOYSA-N 478.545 2.953 0 40 JFAB biogenic CCc1ccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]32)cc1 101165755 LIIFZHXQRFJENU-ZWKOTPCHSA-N 456.300 2.943 0 40 JFAB CC(=O)O[C@@]12C[C@@H]3[C@@H]([C@@H]1C(C)=NN2C(=O)C(=O)N1N=C(C)[C@H]2[C@@H]4[C@H](C[C@@]21OC(C)=O)C4(C)C)C3(C)C 101848018 KGCLMHWKCYITGG-OSCZSHMZSA-N 498.580 2.526 0 40 JFAB Cc1cccc(CN(C(=O)CCN2C(=O)c3ccccc3S2(=O)=O)[C@H](C)C(=O)NC(C)(C)C)c1 222741666 LVBAKMLJZYYZCR-GOSISDBHSA-N 485.606 2.862 0 40 JFAB CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 222912528 IVDQOXFQYXSBGE-LJQANCHMSA-N 467.591 2.666 0 40 JFAB CCC(=O)Nc1nnc(S(=O)(=O)NCc2nc(-c3ccc(C(C)(C)C)cc3)no2)s1 225200255 CRZYIFFAXAZSJX-UHFFFAOYSA-N 450.546 2.713 0 40 JFAB CC(=O)c1ccc(O[C@@H]2O[C@@H]3CO[C@H](c4cccc(Br)c4)O[C@@H]3[C@H](O)[C@@H]2O)cc1 244950863 FPFBRQIPKFIBQG-QMFSVNIWSA-N 465.296 2.591 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)[C@H](Cc2ccc(I)cc2)C(=O)O)cc1 260679662 VHPCYSSIUBPXIV-MRXNPFEDSA-N 459.305 2.916 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC(C)C)cc1 260779560 ZKFFWLNISYCHHY-HXUWFJFHSA-N 459.612 2.866 0 40 JFAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 260896255 MPIJBRZXLLMNMR-OALUTQOASA-N 475.611 2.793 0 40 JFAB Cc1cc(S(=O)(=O)NCc2ccccc2)ccc1OCC(=O)NCc1ccc2c(c1)OCO2 408534436 SIKNMJPCPSFIOT-UHFFFAOYSA-N 468.531 2.897 0 40 JFAB COc1ccc(OC)c(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(C(C)(C)C)cc3)C2)c1 408653529 IITPOJYQKLZYNJ-QGZVFWFLSA-N 497.548 2.677 0 40 JFAB O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2)C1)Nc1ccc(Br)cc1Cl 408663591 YTBAFYQCGZKGBG-CYBMUJFWSA-N 494.729 2.778 0 40 JFAB COC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4CC=C[C@@H](C)[C@H]4C3=O)cc2)cc1 408669348 WDPPBUYNOOTDDW-RBQRDFNRSA-N 476.485 2.970 0 40 JFAB O=C1CN2CCN(S(=O)(=O)c3ccccc3)C[C@@H]2COc2ccc(-c3cccnc3F)cc2N1 1772594633 RQIZFBFKKDJUIL-GOSISDBHSA-N 482.537 2.594 0 40 JFAB COC(=O)C1(NC(=O)C2(NC(=O)C3(N4C(=O)c5ccccc5C4=O)CCCC3)CCCC2)CCCC1 1719085 OOYAQUNQEDBUCY-UHFFFAOYSA-N 495.576 2.626 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cc2cc(Br)ccc2oc1=O 1926034 PZHXSTRTTXRIIP-UHFFFAOYSA-N 493.335 2.829 0 40 JFAB CCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)c2C(N)=O)C1 3007077 MFFBXWMPUZIICF-UHFFFAOYSA-N 490.651 2.898 0 40 JFAB COc1ccc(/C=C(\C#N)C(=O)[C@H](C#N)c2nnc(N3CCOCC3)n2-c2ccccc2)cc1 3187254 KPWICSBUSXQOPW-SIWPHUPXSA-N 454.490 2.896 0 40 JFAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCCOc3ccc(F)cc3)n2N)c1 3360075 WNCHXNDZNFEYFA-UHFFFAOYSA-N 465.576 3.000 0 40 JFAB Cc1cccc(-n2c(S[C@H]3CCOC3=O)nnc2-c2cccc(S(=O)(=O)N(C)C)c2)c1 3386842 MONKRZFCHITLPK-SFHVURJKSA-N 458.565 2.901 0 40 JFAB CCN1CCc2c(sc(NC(=S)NC(=O)/C=C/c3ccc(OC)c(OC)c3)c2C(N)=O)C1 4177321 UYSBDJIYVPSKKU-SOFGYWHQSA-N 474.608 2.769 0 40 JFAB O=C(Nc1ccccn1)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 9060723 JIJVRYXRFOYUQH-GGAORHGYSA-N 492.601 2.849 0 40 JFAB CN(Cc1cnn(Cc2ccccc2)c1)C(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1 9783183 PHKLYBRUVVDKMR-UHFFFAOYSA-N 482.606 2.544 0 40 JFAB O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 9799219 NSVRVBKANFAMLQ-JOCHJYFZSA-N 486.590 2.775 0 40 JFAB CC(C)(C)c1cc(NC(=O)COC(=O)CNS(=O)(=O)c2ccc(F)cc2)n(-c2ccccc2)n1 9955251 VFQCSLBKIUVKAJ-UHFFFAOYSA-N 488.541 2.769 0 40 JFAB CCOC(=O)C1=C(CN(C)c2c(C)n(C)n(-c3ccccc3)c2=O)NC(=O)N[C@H]1c1ccccc1 12565994 ZTCRBOVARWDGKT-QFIPXVFZSA-N 475.549 2.792 0 40 JFAB CC(C)C(=O)N1CCN(C(=O)c2cc3c(cc2Cl)N2CCCCCC2=NS3(=O)=O)CC1 12607876 JXTKUMOILBHKJB-UHFFFAOYSA-N 466.991 2.762 0 40 JFAB C[C@H](C(=O)NC(=O)NC1CCCCC1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 12698024 CDHNPEXBKZTYCK-OAHLLOKOSA-N 490.548 2.559 0 40 JFAB Cn1c(=O)c2c(ncn2CC(=O)Nc2cc(Cl)ccc2Sc2ccccc2)n(C)c1=O 12737978 MGVJBEWFUBPZDU-UHFFFAOYSA-N 455.927 2.877 0 40 JFAB COc1ccccc1N(CCC(N)=O)C(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12 12772271 MYBTVNVMRAWBDQ-UHFFFAOYSA-N 470.551 2.699 0 40 JFAB Cc1cc(Br)ccc1NC(=O)CNC(=O)CCNC(=O)c1ccc(F)cc1F 12938270 JLVLJTFLPPTCST-UHFFFAOYSA-N 454.271 2.911 0 40 JFAB C[C@H]1Oc2ccc(NC(=O)CCNS(=O)(=O)c3ccc(OC(F)(F)F)cc3)cc2NC1=O 12946545 KGCHKJRYPVXWLT-LLVKDONJSA-N 473.429 2.612 0 40 JFAB CSCC[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N(C)Cc1ccc(F)cc1 12974669 KIENRTSGKDYDPA-GOSISDBHSA-N 468.572 2.656 0 40 JFAB Cc1cc(C)cc(NC(=O)CCC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)c1 13040706 IWCOJBCANUNAFO-UHFFFAOYSA-N 457.575 2.800 0 40 JFAB CCC[C@H](C(=O)NC1CCCC1)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccccc1 13502730 CJCPCIRSZYVANM-OAQYLSRUSA-N 461.584 2.814 0 40 JFAB COCCOC(=O)c1c(NC(=O)CN(C)Cc2ccccc2Br)sc(C(N)=O)c1C 14241244 SAQNTUUKUCTLPB-UHFFFAOYSA-N 498.399 2.792 0 40 JFAB COc1ccc(S(=O)(=O)Nc2nc(CCC(=O)NCc3ccc4c(c3)OCO4)cs2)cc1 16848520 MMOZPDQJDMKOOO-UHFFFAOYSA-N 475.548 2.930 0 40 JFAB Cc1cc(S(=O)(=O)Nc2ccc(C(=O)NN3C(=O)NC4(CCCCC4)C3=O)cc2)ccc1F 17115411 IYWPRZAJILOCJO-UHFFFAOYSA-N 474.514 2.834 0 40 JFAB CC(C)[C@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)OCc1cc(=O)n2ccsc2n1 18408006 KQAADTQLYVRLMH-INIZCTEOSA-N 489.497 2.821 0 40 JFAB Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N3CCN(C(=O)c4ccco4)CC3)cc2c1 19220724 RIQNYNZBIKGAOW-OAQYLSRUSA-N 475.553 2.718 0 40 JFAB CSCC[C@@H](NS(=O)(=O)c1ccccc1)C(=O)N(C)Cc1cnn(Cc2ccccc2)c1 21964391 NSCTULWRYNGCCY-JOCHJYFZSA-N 472.636 2.990 0 40 JFAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCN(C)CC2)c2cc(Cl)ccc2C)cc1 22829551 CDEDNXXDFHBQFM-UHFFFAOYSA-N 493.073 2.906 0 40 JFAB CC(=O)N[C@@H](CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)c1ccc(Cl)cc1 22979675 VQNRKYQCZRRNQR-QHCPKHFHSA-N 490.025 2.929 0 40 JFAB CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)CNCCCN1CCOCC1 23203382 HBSNBJQBRWCCDV-UHFFFAOYSA-N 491.610 2.859 0 40 JFAB CC(=O)Nc1ccc(C(=S)NCCN2CCN(C(=S)c3ccc(NC(C)=O)cc3)CC2)cc1 23508306 PAPKWSXJCCNBEH-UHFFFAOYSA-N 483.663 2.862 0 40 JFAB Cc1cc(C)cc(OCc2nnc(SCCC(=O)NC(=O)NCc3ccccc3)n2N)c1 24837682 QLBZDDCCPUMNOQ-UHFFFAOYSA-N 454.556 2.696 0 40 JFAB COc1ccc2c(c1)CCC[C@]21NC(=O)N(C[C@@H](O)COc2ccc(Br)cc2)C1=O 24981795 YDFOSXRCFWANOD-ZHRRBRCNSA-N 475.339 2.981 0 40 JFAB O=S(=O)(Cc1cccc(S(=O)(=O)N2CCOCC2)c1)c1nc(-c2ccccc2)cs1 40152149 NOGVCCMJPZCPEU-UHFFFAOYSA-N 464.590 2.805 0 40 JFAB COc1ccc(OC[C@@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3F)CC2)cc1 44840239 NOWPMEOKSXWEBP-QGZVFWFLSA-N 464.559 2.960 0 40 JFAB COCCCn1cnc2c(-c3ccccc3)cn(CC(=O)NCc3ccc4c(c3)OCO4)c2c1=O 65113566 DSGWRIFKUQJCBQ-UHFFFAOYSA-N 474.517 2.947 0 40 JFAB COc1ccc(-c2nn(-c3ccccc3)cc2CN2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1 95385668 KROCYLYUTRLVCB-HSZRJFAPSA-N 466.607 2.853 0 40 JFAB COC(=O)[C@]1(CCSC)N[C@@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21 96295832 NKHFTZBGCLGXNM-KEXUJGGDSA-N 458.511 2.646 0 40 JFAB Cc1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)c(C)c3)CC2=O)cc1 138850741 IIAVHGNWIAPXGW-MRXNPFEDSA-N 488.338 2.741 0 40 JFAB C[C@@H]1C[C@@H](C)CN(CCCNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3F)CC2)C1 216187023 JRLXVQLCIHJNMV-RTBURBONSA-N 453.624 2.852 0 40 JFAB CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O 222436964 IAQISMVHAWCKLI-IBGZPJMESA-N 475.611 2.713 0 40 JFAB CCS(=O)(=O)N(CC(=O)NCCOc1ccc2ccccc2c1)c1ccc2c(c1)OCCO2 223610434 GTIPKFAYHGROBT-UHFFFAOYSA-N 470.547 2.962 0 40 JFAB C[C@@H](NC(=O)c1ccc(CS(=O)(=O)N2CCCC2)cc1)c1ccc(S(C)(=O)=O)cc1 223876696 KLNKATASUOXKNV-MRXNPFEDSA-N 450.582 2.507 0 40 JFAB COc1cccc(CN(C(=O)CN(c2ccc(C)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)c1 224432070 PWKUFEZFZXKLNO-FQEVSTJZSA-N 489.638 2.959 0 40 JFAB O=C1[C@@H]2C[C@@H](O)CN2C2(CN(Cc3ccc(C(F)(F)F)cc3)C2)C(=O)N1Cc1cccc(Cl)c1 225389275 CHIJPJYEXDELHX-UXHICEINSA-N 493.913 2.917 0 40 JFAB biogenic,in-vitro COC(=O)[C@]1(c2ccccc2)N[C@H](c2ccc(O)cc2)[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]21 245229613 BYCNFUAPZHZIRN-QSGNWFJVSA-N 486.480 2.640 0 40 JFAB CN(C)c1ncc(-c2ccc(Cl)cc2)c([C@H]2CCCN(C(=O)CN3C(=O)NC(C)(C)C3=O)C2)n1 257224874 FDUJTCRWUPIJSO-INIZCTEOSA-N 484.988 2.899 0 40 JFAB CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C(=O)O)cc1 409358721 LJSAOOFPZSVVNK-UHFFFAOYSA-N 469.523 2.666 0 40 JFAB C[C@@H]1Cc2ccccc2N1C(=O)CSc1nc2ccccc2n1CC(=O)N1CCOCC1 1340172 FRYHQIRMNJSEFZ-QGZVFWFLSA-N 450.564 2.965 0 40 JFAB COC(=O)C1CCN(C(=O)CSc2nnc3n(-c4cccc(C)c4)c(=O)c4ccccc4n23)CC1 2640406 DZOSBAWORHZUEM-UHFFFAOYSA-N 491.573 2.846 0 40 JFAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)NCc2ccco2)cc1 3319932 JAXUTRKPUOIVRO-UHFFFAOYSA-N 458.492 2.587 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H]3C(=O)NCc3ccccc3)CC2)cc1 4312846 VGFSKMINUGUOAQ-QHCPKHFHSA-N 469.607 2.703 0 40 JFAB O=C(NCc1ccccc1)O[C@@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4ccc5c(c4)OCO5)n3)CO[C@H]12 5434048 WHRPEBDUMSQVPA-JBJBFBLISA-N 476.489 2.745 0 40 JFAB biogenic,in-vitro COc1ccc(C(=O)NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(CCc2ccccc2)C3=O)cc1 8824258 WEXJXZRZFGLQFS-UHFFFAOYSA-N 486.480 2.647 0 40 JFAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)/C=C/c1ccc2c(c1)OCCCO2 8861447 YIOXAMBYNNVCNT-FNQPIQQGSA-N 459.568 2.693 0 40 JFAB COc1ccc(S(=O)(=O)[C@@H](CNS(=O)(=O)c2ccc(OC)c(OC)c2)c2cccnc2)cc1 9006435 ZXFMWTGNOCJIAP-QFIPXVFZSA-N 492.575 2.601 0 40 JFAB O=C1CCc2cc(-c3csc(NC(=O)c4ccc(S(=O)(=O)N5CCOCC5)cc4)n3)ccc2N1 9056683 HAWAZMSDTLKHBZ-UHFFFAOYSA-N 498.586 2.968 0 40 JFAB CCOc1ccc(N2C[C@H](O)Cn3c2nc2c3c(=O)n(Cc3ccccc3Cl)c(=O)n2C)cc1 9192902 GRPVJUJGRDYHJN-KRWDZBQOSA-N 481.940 2.510 0 40 JFAB CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCc1nc2ccccc2c(=O)[nH]1 9263224 CCJYRKAVFMIODQ-UHFFFAOYSA-N 464.551 2.808 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NCC(=O)Nc2ccc(S(=O)(=O)N(CC)CC)cc2)cc1 9491734 LDZDSRKOLBGYCL-UHFFFAOYSA-N 496.655 2.798 0 40 JFAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCCOc3ccc(OC)cc3)n2N)c1 9545572 DOGKRNSZVQMBRA-UHFFFAOYSA-N 477.612 2.869 0 40 JFAB Cc1cccc(C)c1NC(=O)CNC(=O)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1 9792335 SZERHKZQJNWHBC-UHFFFAOYSA-N 495.557 2.879 0 40 JFAB CCOC(=O)N1CCN(C(=O)c2ccc3c(c2)C[C@H](C)N3S(=O)(=O)c2ccccc2)CC1 10326183 KFOSBJZLOOVADV-KRWDZBQOSA-N 457.552 2.741 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@@H](C)N(c1cc(C)ccc1C)S(C)(=O)=O 10333026 QFWKEGMDOWOTHV-OAHLLOKOSA-N 464.540 2.900 0 40 JFAB CCCCn1c(N)c(N(CCC(C)C)Cc2nc3sc4c(c3c(=O)[nH]2)CCC4)c(=O)[nH]c1=O 10485479 JRVYOSSROPAMOV-UHFFFAOYSA-N 472.615 2.758 0 40 JFAB CN(C)S(=O)(=O)c1ccc(NS(=O)(=O)c2c(F)cc(F)cc2Br)cc1 12551984 SOWGWWLYTVJGKQ-UHFFFAOYSA-N 455.302 2.778 0 40 JFAB C[C@@H](C(=O)Nc1ccc(N(C)C)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 12825416 CROCRHQYPHNMQR-SFHVURJKSA-N 456.612 2.575 0 40 JFAB C[C@H](C(=O)NC1CCCCC1)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 12886946 HGZTYNXYNOGUBS-OAHLLOKOSA-N 458.422 2.593 0 40 JFAB NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)C2C[C@@H]3CCC[C@H](C2)C32SCCS2)cc1 13075170 VYCPDCIWZSFOSM-AYHJJNSGSA-N 498.692 2.539 0 40 JFAB CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(CN3C(=O)N[C@]4(CCc5ccccc54)C3=O)CC2)cc1 13098087 SXCDTPRKJOPRDW-BCHFMIIMSA-N 496.633 2.857 0 40 JFAB C[C@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CC(=O)c2ccc(NC(=O)c3ccccc3)cc2)C1=O 13163502 CMIBPZPVLHJKQE-AREMUKBSSA-N 495.499 2.565 0 40 JFAB CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccc(C)o2)n2c(s/c(=C/c3cnn(C)c3)c2=O)=N1 13959713 GQJNWBHFPAPUFO-JGZDWKDESA-N 473.558 2.817 0 40 JFAB O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)C1CCN([C@@H]2CCS(=O)(=O)C2)CC1 14113307 XZCPYITWYCEPAJ-HXUWFJFHSA-N 457.600 2.509 0 40 JFAB CN(C)[C@@H](CNC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)Cc1ccccc1 14197503 HUNIXQPWHFYJPY-GOSISDBHSA-N 475.519 2.649 0 40 JFAB CCOc1ccccc1-n1nnnc1SCC(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 14228498 OZGXVDXDCAEKET-UHFFFAOYSA-N 493.515 2.916 0 40 JFAB O=C(CNC(=O)c1ccc(Cl)cc1Cl)NCC(=O)Nc1ccc(N2CCCC2=O)cc1 14244278 LOHAMVCJXOUGBJ-UHFFFAOYSA-N 463.321 2.605 0 40 JFAB COC(=O)c1cc(NC(=O)CN(c2ccc(OC)cc2OC)S(C)(=O)=O)ccc1Cl 14412277 KUKIBZXCTOHTFB-UHFFFAOYSA-N 456.904 2.549 0 40 JFAB COc1cc(C(=O)OCC(=O)N2CCOCC2)ccc1OCC(=O)Nc1ccccc1C(F)(F)F 15978254 CCQSAWQRIUZREE-UHFFFAOYSA-N 496.438 2.747 0 40 JFAB Cn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)OCC(=O)Nc1ccc(N2CCCCC2)cc1 16165451 RCWRTWYVPXKAHK-UHFFFAOYSA-N 474.583 2.595 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](CN3CCOCC3)c3ccccc3)CC2)cc1 16831017 WZANZTGHJWTAAZ-DEOSSOPVSA-N 471.623 2.585 0 40 JFAB COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1OC 17298727 KSRMQYXIAPKIHG-UHFFFAOYSA-N 490.578 2.582 0 40 JFAB CCOC(=O)C1=C(COC(=O)COc2ccc(Br)cc2)NC(=O)N[C@H]1c1ccco1 18277581 DVYLILGGCPFCKX-SFHVURJKSA-N 479.283 2.835 0 40 JFAB CCOC(=O)[C@H]1CCCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2ccc(C(C)C)cc2)CC(=O)N3)C1 19821443 SFQJTDGXHQCWJY-FUHWJXTLSA-N 481.553 2.737 0 40 JFAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccccn2)cc1Cl 20006049 PQNGXXHYMCTSSN-HXUWFJFHSA-N 459.955 2.950 0 40 JFAB Cc1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(C)(=O)=O)c1 20236656 HNJKMWRBDOBICI-UHFFFAOYSA-N 465.597 2.574 0 40 JFAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccccc3OC)CC2)N[C@H]1c1cccc(Cl)c1 20801738 ADNOSCDUMCWCOZ-RTWAWAEBSA-N 470.957 2.877 0 40 JFAB CCOC(=O)[C@H]1C(=O)N(CCOC)c2nc3ccccc3n2[C@H]1c1ccc(OC)cc1OC 20802467 SUCCVHHQJNYQIB-RTWAWAEBSA-N 453.495 2.815 0 40 JFAB CCN(C(=O)[C@H](C)Sc1nnc(COc2ccccc2Cl)n1C)[C@H]1CCS(=O)(=O)C1 21667384 WSIDEDLLCBEDAL-KBPBESRZSA-N 473.020 2.564 0 40 JFAB COCCn1c(C)cc(O)c([C@@H](c2ccc(F)cc2)N2CCN(c3ccccn3)CC2)c1=O 22697746 AHPOWMFIHAGIMM-XMMPIXPASA-N 452.530 2.954 0 40 JFAB COc1cc2nc(CN3CCOCC3)n(Cc3cc(-c4ccccc4OC)no3)c(=O)c2cc1OC 23145574 YALFILZXFILKCV-UHFFFAOYSA-N 492.532 2.958 0 40 JFAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)N(C)Cc3ccc(OC(F)F)c(OC)c3)C2=O)cc1 23865511 HLKGIBTYVYTBRL-QHCPKHFHSA-N 477.464 2.731 0 40 JFAB COc1ccc(C(=O)Oc2ccc(F)cc2Br)cc1S(=O)(=O)N1CCOCC1 32994667 GXDVORWGUGAKFX-UHFFFAOYSA-N 474.304 2.837 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3nn(-c4ccccc4)c(=O)c4ccccc34)CC2)cc1 35403988 GJVARHJYKIGPDY-UHFFFAOYSA-N 488.569 2.841 0 40 JFAB COc1ccc(C(=O)NC(=O)CSc2nnc(-c3ccncc3)n2CC(F)(F)F)cc1 58009664 YNCLLVWYWOJENI-UHFFFAOYSA-N 451.430 2.960 0 40 JFAB O=C(c1ccc2[nH]ccc2c1)N1CCN(C(=O)c2nnn3c2CO[C@@H](c2ccccc2)C3)CC1 97112442 RHCJNWAAQCYSLU-JOCHJYFZSA-N 456.506 2.629 0 40 JFAB COc1cccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(Cl)c(Cl)c3)C2)c1 138678860 WDTWYFZBHANRNY-ZDUSSCGKSA-N 480.304 2.677 0 40 JFAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(CC(N)=O)cc3)cc2)cc1 222698810 ZKWWATQNWIHIIX-UHFFFAOYSA-N 469.519 2.541 0 40 JFAB CC(C)C(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 223204689 SPYQIKKNSSFXIE-XMMPIXPASA-N 455.574 2.870 0 40 JFAB C[C@H](C(=O)Nc1nnc(-c2ccccc2)s1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 225335631 KFJFNERODCNWNV-CYBMUJFWSA-N 460.537 2.770 0 40 JFAB COC(=O)[C@@H]1CN(C(=O)CN(C2CCCCC2)S(=O)(=O)c2ccccc2)c2ccccc2O1 225998069 NPQRHAYKRIKYNB-QFIPXVFZSA-N 472.563 2.977 0 40 JFAB COc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1 260875617 GSCKHUDFWNXNOU-HXUWFJFHSA-N 489.638 2.693 0 40 JFAB Cc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1C(=O)NC1CCCCC1 408551295 JZFLCTXJNUSJEK-UHFFFAOYSA-N 451.570 2.506 0 40 JFAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCCCN1CCOCC1)c1cc(C)cc(C)c1 408620769 LUUODOGIAMBXBK-UHFFFAOYSA-N 489.638 2.654 0 40 JFAB COC(=O)C(=Cc1ccc(OS(=O)(=O)c2ccccc2)c(Br)c1)C(=O)OC 409070367 FSMAARGUXFXQSX-UHFFFAOYSA-N 455.282 2.946 0 40 JFAB CC(C)[C@H](NC(=O)c1ccc(Cl)cc1OC[C@H](N)Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O 2037879891 VXRZGGMKFAAWGS-KLHJMIIUSA-N 475.973 2.633 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(C)c3C)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 634573 PBBJZQCRCMLAND-VZIOXZNFSA-N 495.601 2.771 0 40 JFAB CCOC(=O)Cn1nnnc1CN(Cc1ccc(F)cc1)Cc1cc2cccc(C)c2[nH]c1=O 926433 YRIQXEWDSSITIN-UHFFFAOYSA-N 464.501 2.728 0 40 JFAB CC(C)CN(C(=O)COC(=O)CSc1ccc(Br)cc1)[C@@H]1CCS(=O)(=O)C1 3174222 SDAXKMHCNWEYAL-OAHLLOKOSA-N 478.430 2.756 0 40 JFAB O=S(=O)(c1ccccc1)N1CCC[C@H](c2nc(O)c3nnn(Cc4ccccc4)c3n2)C1 6161940 SMVVBLBIFSEKDC-KRWDZBQOSA-N 450.524 2.544 0 40 JFAB CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCC(C)CC3)cc2c1 6196824 KSBIMSZACOWICP-UGKGYDQZSA-N 452.559 2.914 0 40 JFAB O=C(Cn1c(=O)n(Cc2nc(-c3ccccc3)no2)c(=O)c2cc3c(cc21)OCO3)Nc1ccccc1 8593933 ALEUCRJCXLMFDG-UHFFFAOYSA-N 497.467 2.629 0 40 JFAB aggregator COc1ccc(OC)c2sc(N3CCN(C(=O)CCS(=O)(=O)c4ccc(F)cc4)CC3)nc12 8601670 AEMCUKKSEGNPHS-UHFFFAOYSA-N 493.582 2.965 0 40 JFAB NS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)Nc2ccc(N3CCCCCC3)cc2)c1 8721327 AHMPPUYAKDINJZ-UHFFFAOYSA-N 458.584 2.803 0 40 JFAB COc1ccc(CNC(=O)Cc2c(C)c3ccc(OC(C)=O)c(OC(C)=O)c3oc2=O)cc1 9133908 CSSHHGLIWKZRMP-UHFFFAOYSA-N 453.447 2.820 0 40 JFAB Cc1nnc(SCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)n1-c1ccccc1 9224184 JABJVSCCSIVRQP-UHFFFAOYSA-N 497.646 2.690 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C(=O)NCCC(C)C)C(C)C)CC2)cc1 9424581 WLZHMLXMKJRBOF-NRFANRHFSA-N 451.633 2.699 0 40 JFAB Cn1c(=O)c2c(nc(Cl)n2CC(=O)N2c3ccccc3SC[C@H]2c2ccccc2)n(C)c1=O 9462427 YVKGJAQBGZKZEK-INIZCTEOSA-N 481.965 2.967 0 40 JFAB CCc1ccc(NC(=O)CSc2nc(-c3cccc(OC)c3)nc3c2c(=O)n(C)c(=O)n3C)cc1 9517565 NUHVWRCQDUFZQG-UHFFFAOYSA-N 491.573 2.996 0 40 JFAB C[C@H](Sc1nnc(-c2ccncc2)n1C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9633663 YJJHTWCEZAKVKI-HNNXBMFYSA-N 472.596 2.781 0 40 JFAB COc1ccccc1C(=O)NCCC(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1 9684053 YMCCQQDIZTUHLD-UHFFFAOYSA-N 459.568 2.874 0 40 JFAB COc1cc(/C=N/NC(=O)c2ccc(I)cc2)ccc1OCC(=O)O 10118622 JQFHCULJZPIYSQ-DJKKODMXSA-N 454.220 2.527 0 40 JFAB CCOc1ccc(OCC(=O)N2CCN(c3ncnc4c3nnn4-c3ccc(C)cc3)CC2)cc1 11665825 GTDXEGJPDXTZED-UHFFFAOYSA-N 473.537 2.645 0 40 JFAB C[C@@H](OC(=O)c1n[nH]c(=O)c2ccccc12)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 12608403 XOQRVUQZINYXJX-CYBMUJFWSA-N 490.438 2.963 0 40 JFAB COc1cc2c(c3oc(=O)c(CCC(=O)N[C@H]4C=CS(=O)(=O)C4)c(C)c13)CCC(C)(C)O2 12893097 IDHQOYBKXFUWFT-AWEZNQCLSA-N 461.536 2.573 0 40 JFAB biogenic O=C(CSc1nnc(NCc2ccc(F)cc2)s1)NC(=O)[C@@H]1COc2ccccc2O1 12940521 HSGHQLDAAUZGQM-INIZCTEOSA-N 460.512 2.864 0 40 JFAB CN(Cc1cccs1)C(=O)CN1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 12973796 GYPNKSGAKUWGEQ-UHFFFAOYSA-N 457.987 2.728 0 40 JFAB CN(Cc1ccsc1)C(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1 13127787 PPNDVAZAPHQABW-UHFFFAOYSA-N 494.620 2.570 0 40 JFAB COCCCNC(=O)Cn1cc(S(=O)(=O)c2ccc(Cl)cc2)c(=O)c2cc(OC)ccc21 13362909 NFGMJGLWBVVANL-UHFFFAOYSA-N 478.954 2.649 0 40 JFAB CN1CCN(c2ccc(NC(=O)CCc3ccc(S(=O)(=O)N4CCCCCC4)cc3)cn2)CC1 14520295 VXUYVPPMIZBAMI-UHFFFAOYSA-N 485.654 2.969 0 40 JFAB Cc1ccc(-n2nnc3c(N4CCN(S(=O)(=O)c5ccc(Cl)cc5)CC4)ncnc32)cc1 15884114 NENQSOUGFHCFBR-UHFFFAOYSA-N 469.958 2.683 0 40 JFAB COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H]3c4ccccc4C=NN3[C@H](C(=O)C(C)(C)C)[C@@H]2C1=O 15974876 VWYSPLKAONQQSG-BQJUDKOJSA-N 459.502 2.967 0 40 JFAB COC(=O)c1[nH]c2ccccc2c1NC(=O)[C@@H](C)N1CCN(Cc2ccc3c(c2)OCO3)CC1 19372321 ARRZZKMPMOZTHY-MRXNPFEDSA-N 464.522 2.828 0 40 JFAB CCOC(=O)[C@@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@H]1c1ccc(O)c(OC)c1 19818507 HVQFNSYVGIUHCF-SFTDATJTSA-N 453.495 2.902 0 40 JFAB Cc1sc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)nc1-c1ccc2c(c1)NC(=O)CO2 19820096 RKVBSCFORUNYDQ-UHFFFAOYSA-N 472.548 2.952 0 40 JFAB CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3CCOC)N3CCN(c4ccccc4)CC3)cc2c1 19972940 IOUZVTVUUHKKGA-XMMPIXPASA-N 473.581 2.635 0 40 JFAB C[C@@H]1[C@@H](NC(=O)c2cnccn2)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3cccnc3)[C@H](O)[C@@H]12 20466955 QARGDVLSYMDPME-MTWOVEBYSA-N 465.598 2.746 0 40 JFAB biogenic,in-vitro CCOC(=O)[C@@H]1C(=O)N(CCOC)c2nc3ccccc3n2[C@@H]1c1cc(OC)c(OC)c(OC)c1 20802112 RPWOBJOJAVJXAC-LEWJYISDSA-N 483.521 2.824 0 40 JFAB COCCn1c(C)cc(O)c([C@H](c2ccc(F)cc2)N2CCN(c3ccccn3)CC2)c1=O 22697744 AHPOWMFIHAGIMM-DEOSSOPVSA-N 452.530 2.954 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@H](c3ccc(F)cc3)N3CCOCC3)CC2)cc1 23160366 SFQBZQCGCWMOOU-XMMPIXPASA-N 489.613 2.725 0 40 JFAB O=C(NCc1ccc(CN2CCOCC2)cc1)c1cccc(S(=O)(=O)NCc2ccccc2)c1 23958722 CMPCJCIVJPVGDT-UHFFFAOYSA-N 479.602 2.927 0 40 JFAB O=S(=O)(NC1CCN(c2ncnc3c2cnn3-c2ccc(F)cc2)CC1)c1cccs1 25057609 NSVQVQDFJDUXIF-UHFFFAOYSA-N 458.544 2.963 0 40 JFAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)N1CCO[C@H](c3ccccc3)C1)n2CC(C)C 27910990 GIVDVGMZEUSBDC-FQEVSTJZSA-N 481.597 2.875 0 40 JFAB CCOC(=O)[C@H](C)Oc1ccc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OCC 34807626 BEYMUEDAKPBGRS-FMNVXAMXSA-N 486.477 2.888 0 40 JFAB Cc1cc(Cl)cc2c1NC(=O)[C@@]21N[C@@H]([C@@H](C)O)[C@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]21 35374648 PQBZPXSNEYDBOO-SPFFUNRUSA-N 474.344 2.603 0 40 JFAB CN1CCN(C(=O)[C@@H]2CCc3ccccc3N2S(=O)(=O)c2ccc(F)c(Cl)c2)CC1 36396968 DIGTUVLAGXNQFW-FQEVSTJZSA-N 451.951 2.763 0 40 JFAB O=C1C[C@H](c2ccc(OCC(=O)Nc3ccc(Br)cc3F)cc2)N2N=CNC2=N1 38282595 QJLJHJKCYNLRMU-MRXNPFEDSA-N 460.263 2.782 0 40 JFAB Cc1ccc(N2C[C@H](C(=O)N3CCC4(CC3)OCCN4S(=O)(=O)c3ccccc3)CC2=O)cc1C 38936493 GVEPODOQOJBTMY-OAQYLSRUSA-N 497.617 2.696 0 40 JFAB COc1ccccc1-c1nn2c(=O)cc(CN3CCN(C(=O)c4ccc(F)cc4)CC3)nc2s1 41085876 OKMFYYRCGSCBGB-UHFFFAOYSA-N 479.537 2.924 0 40 JFAB C[C@H]1CN(C(=O)C2CCN(C(=O)CC3CCN(C(=O)OC(C)(C)C)CC3)CC2)C[C@@H](C)O1 62581747 ZCNVTEAMCQCMDY-HDICACEKSA-N 451.608 2.898 0 40 JFAB CC(C)Cn1c(=O)[nH]c(=O)c2c(C(=O)Nc3ccccc3N3CCOCC3)cc(C3CC3)nc21 72274649 HLEPQWLXSWIDMN-UHFFFAOYSA-N 463.538 2.707 0 40 JFAB O=C(CN1CCN(C(=O)C2CC2)CC1)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 96307680 YOXLGIRMMOWKBH-UHFFFAOYSA-N 461.610 2.502 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 222459169 PMTUYPAWHGBGHP-INIZCTEOSA-N 451.976 2.578 0 40 JFAB C[C@@H](C(=O)NCCN1CCOCC1)N(Cc1ccccc1)C(=O)COc1ccccc1Cl 222727668 GIXIJRFJCFYOHA-IBGZPJMESA-N 459.974 2.585 0 40 JFAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O 222858943 DOJMPUYQRCXGHW-IBGZPJMESA-N 477.602 2.777 0 40 JFAB CCc1ccc(N(CCCC(=O)Nc2nnc(SCC(=O)OC)s2)S(C)(=O)=O)cc1 223026001 CJYOZUCCZSMSGD-UHFFFAOYSA-N 472.614 2.551 0 40 JFAB CC(C)OCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)CN(C)S(C)(=O)=O 223332046 FNQNSCSOVTZNFP-DEOSSOPVSA-N 489.638 2.579 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 224114422 SSWYZVOSDIIYTE-JOCHJYFZSA-N 459.612 2.959 0 40 JFAB CN1CCC(Oc2ccc(NS(=O)(=O)c3nnc(NC(=O)C(C)(C)C)s3)cc2)CC1 225096730 DDOTTYOZBRWXQE-UHFFFAOYSA-N 453.590 2.797 0 40 JFAB O=C(NC[C@H]1COc2ccccc2O1)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 225252394 YEAXUXXQFUGCSQ-SBUREZEXSA-N 466.515 2.599 0 40 JFAB COc1cccc(NC(=O)COc2ccc(/C=c3\sc4nc(-c5ccncc5)nn4c3=O)cc2)c1 256055557 LBVQWXAKHODCEF-BKUYFWCQSA-N 485.525 2.787 0 40 JFAB CCOc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1 260730583 JXLJDUSCAQGTQX-HXUWFJFHSA-N 489.638 2.836 0 40 JFAB COCCCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cc(C)cc(C)c3)cc2)C1 408616423 YYNWTPIWZVUENZ-LJQANCHMSA-N 453.539 2.827 0 40 JFAB COc1ccc(C)cc1N(CC(=O)Nc1ccccc1C(N)=O)S(=O)(=O)c1ccccc1 409029204 ZLKAVAADAKITKO-UHFFFAOYSA-N 453.520 2.937 0 40 JFAB O[C@H]1[C@H](OCc2ccccc2)[C@H](O)[C@@H](OCc2ccccc2)[C@@H](O)[C@H]1OCc1ccccc1 514286966 ANCYGABGBWWZKY-DXSZVSTRSA-N 450.531 2.839 0 40 JFAB COc1ccc(CN2CC[C@H](O)[C@@](O)(COc3cccc(F)c3)C2)cc1OCCCn1cccn1 585280455 NWSRDHPREYEHJK-UIOOFZCWSA-N 485.556 2.877 0 40 JFAB NC(=O)C[C@@]1(COc2ccc(Cl)cc2)CN(C(=O)CCn2ncc3ccccc32)CCO1 585285658 LXJJADSVYUWMQE-QHCPKHFHSA-N 456.930 2.632 0 40 JFAB COC(=O)C1=C(C)N=c2s/c(=C\c3sccc3C)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 677752 FNKAELOEZVTQBS-ZMUHTPIZSA-N 468.556 2.703 0 40 JFAB COC(=O)COc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1Br 983021 RZZUORFULODQML-OQLLNIDSSA-N 483.340 2.660 0 40 JFAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)o1)N1CCN(S(=O)(=O)c2ccccc2)CC1 2725955 YZSRZBRZRVSXBI-UHFFFAOYSA-N 483.575 2.843 0 40 JFAB CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCCOC)c2ccc(F)cc2)cc1 6822159 CNPSDGLIZYTSKD-HXUWFJFHSA-N 499.568 2.676 0 40 JFAB CN(Cc1ccccc1)C(=O)[C@H]1C[C@@H](O)[C@H](O)[C@@H]2N=C(Nc3ccc(-n4cccn4)cc3)S[C@@H]21 8636300 RZQOTBSRYKSYCM-MFKCLSPESA-N 477.590 2.525 0 40 JFAB biogenic,in-vitro COc1cc(C(=O)N[C@@H]2C(=O)Nc3c(c(C)nn3C)[C@H]2c2cccc(C)c2)cc(OC)c1OC 9252714 MYWOUPYGKMLCFN-RTWAWAEBSA-N 464.522 2.945 0 40 JFAB Cc1cccc(N2CCN(C(=O)c3ccc(NC4=N[C@H]5CS(=O)(=O)C[C@H]5S4)cc3)CC2)c1C 9529925 VZBNJOPNDHLQCW-RBBKRZOGSA-N 484.647 2.946 0 40 JFAB CCCCn1c(SCC(=O)c2ccc3c(c2)CC(=O)N3)nc2cc(S(N)(=O)=O)ccc21 9635264 IVTHUTDJCROJTH-UHFFFAOYSA-N 458.565 2.953 0 40 JFAB O=C(NCCc1ccc2c(c1)OCCO2)c1cc(S(=O)(=O)NC2CC2)ccc1Br 9728103 VJGCPYSVZHUOEP-UHFFFAOYSA-N 481.368 2.634 0 40 JFAB CN(CC(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1)S(=O)(=O)/C=C/c1ccccc1 9781905 CQXJAPHLEQZJJX-DTQAZKPQSA-N 477.608 2.732 0 40 JFAB CC(C)C[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)C1=O 9909786 VKALYDFKDDGSEX-VWLOTQADSA-N 498.605 2.903 0 40 JFAB Cn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)OCc1nc2ccccc2c(=O)n1Cc1ccco1 11643773 WCQUXEATNYQLAD-UHFFFAOYSA-N 496.545 2.518 0 40 JFAB Cc1cccc(-n2c(C)nnc2SCC(=O)NN2C(=O)N[C@@](C)(CCc3ccccc3)C2=O)c1 12585931 RMWDYARDRCVTOY-DEOSSOPVSA-N 478.578 2.951 0 40 JFAB Cc1c(C(=O)N2CCN(Cc3nc4sc5c(c4c(=O)[nH]3)CCCC5)CC2)[nH]c2c1C(=O)CCC2 12749501 ZQMXNSLXYKKUGN-UHFFFAOYSA-N 479.606 2.977 0 40 JFAB O=S(=O)(c1cccc(CSc2nnc([C@H]3COc4ccccc4O3)o2)c1)N1CCOCC1 12779102 GPYBYCJNLUCBGP-LJQANCHMSA-N 475.548 2.895 0 40 JFAB COc1ccc(Cl)cc1N1C[C@H](C(=O)OCCOc2ccc(S(=O)(=O)N(C)C)cc2)CC1=O 12873990 LDTJXXGCPJFUQY-OAHLLOKOSA-N 496.969 2.574 0 40 JFAB O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN(c2ncccn2)CC1)c1cccs1 12911905 TWDNHIKHGHESSR-HXUWFJFHSA-N 460.563 2.709 0 40 JFAB CCN(C(=O)CSc1nc2cc(Cl)ccc2c(=O)n1CC(C)C)[C@@H]1CCS(=O)(=O)C1 12913433 UFVVZCSDJIJHEP-OAHLLOKOSA-N 472.032 2.834 0 40 JFAB C[C@@H]1Oc2ccc(NC(=O)CCNS(=O)(=O)c3ccc(OC(F)(F)F)cc3)cc2NC1=O 12946544 KGCHKJRYPVXWLT-NSHDSACASA-N 473.429 2.612 0 40 JFAB COCCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NCc1ccccc1)c1cccc(OC)c1 13028437 VADJBUSQJIILIV-SANMLTNESA-N 487.560 2.973 0 40 JFAB O=C1N[C@@]2(CCCc3ccccc32)C(=O)N1CC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCO2 13028668 BMUNRGISDZCTKG-RXFWQSSRSA-N 461.518 2.905 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1sc2c(c1C(N)=O)CC[C@H](C)C2 13042143 IDSOIJFMQHEEDR-ZDUSSCGKSA-N 477.608 2.553 0 40 JFAB C[C@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)Nc1cccc(S(=O)(=O)N3CCCCC3)c1)C2=O 13096788 UDGFPNSNMXYXHZ-BXKMTCNYSA-N 490.626 2.937 0 40 JFAB C[C@H]1C[C@@H](C)CN(C(=O)[C@@H](C)N2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)C1 13114583 CKUFZHYJJYFIOJ-QLFBSQMISA-N 478.478 2.710 0 40 JFAB O=C(CSc1nc(-c2ccccc2)n[nH]1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 13164489 DVKQIVJZAPPTKP-UHFFFAOYSA-N 483.619 2.586 0 40 JFAB Cc1cc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)c(C)n1S(=O)(=O)c1ccccc1 13586003 OSQDRBFUQZUJBU-UHFFFAOYSA-N 477.583 2.992 0 40 JFAB COCCCN(C(=O)Cc1ccc(Cl)cc1Cl)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 14620706 OAQKPILLERTOFJ-UHFFFAOYSA-N 457.358 2.694 0 40 JFAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1Cl 16692429 QLPIIKUTOLKBDU-UHFFFAOYSA-N 469.966 2.847 0 40 JFAB Cc1ccc(C)c(NC(=O)CSc2nnc(Cc3cc(=O)[nH]c(=O)[nH]3)n2-c2ccc(F)cc2)c1 17026321 UPUKAPXPLXZFFM-UHFFFAOYSA-N 480.525 2.721 0 40 JFAB O=C1[C@H]2NN=C(C(=O)C34C[C@@H]5C[C@@H](CC(Br)(C5)C3)C4)[C@H]2C(=O)N1c1cccc(F)c1 17824905 AALUWDMKNUWDCE-KVTZLTJYSA-N 474.330 2.946 0 40 JFAB O=C(CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 18188972 OAASSYJXCAOFPT-HUUCEWRRSA-N 472.895 2.968 0 40 JFAB COC(=O)[C@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@@H]1c1ccccc1 19818077 MVKGETZSXXGFTD-RTBURBONSA-N 460.456 2.844 0 40 JFAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCOCC4)cc3)cc2)n1 20105113 OTZPIDWACUHBKB-UHFFFAOYSA-N 467.551 2.670 0 40 JFAB O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Cl)cc3)N2C(=O)CN1CCN1CCOCC1 20411215 ZGIVGFSMVFHYEC-RCZVLFRGSA-N 478.980 2.838 0 40 JFAB biogenic CS(=O)(=O)N1C[C@H](C(=O)N2CCN(C/C=C/c3ccccc3)CC2)Oc2ccc(Cl)cc21 20486639 LLUBFSFTAJTWCR-QNBZTBGESA-N 475.998 2.725 0 40 JFAB CNS(=O)(=O)c1ccc(CCC(=O)OCC(=O)c2ccc(OC)c(Br)c2)cc1 21484585 RUAXEOOYFWDHIN-UHFFFAOYSA-N 470.341 2.725 0 40 JFAB C[C@H](C(=O)Nc1ccc(Cl)cn1)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 21580602 WTVDDVAZACEJBX-CYBMUJFWSA-N 487.807 2.831 0 40 JFAB CCCn1c(=O)c2sccc2n2c(SCC(=O)NCc3ccc4c(c3)OCO4)nnc12 21886362 ZEODMWIPZUUUTD-UHFFFAOYSA-N 457.537 2.653 0 40 JFAB O=C(Nc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccnc3)CC2)cc1)c1ccco1 23188706 MBDNAHSRZPNARX-UHFFFAOYSA-N 454.508 2.966 0 40 JFAB Cc1cccc(C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)Nc2cccc(Br)c2)c1 24369596 MHDGJVKSTWEWEB-KRWDZBQOSA-N 453.358 2.929 0 40 JFAB CCOC(=O)[C@H]1CCCN(C(=O)C2CCN(S(=O)(=O)c3cccc(OC(F)(F)F)c3)CC2)C1 24602478 HTVKXHZMWSHUJR-INIZCTEOSA-N 492.516 2.788 0 40 JFAB CN(CC(=O)Nc1ccccc1C(=O)NCCc1ccccc1)S(=O)(=O)c1ccccc1 24843912 OVUBBQQWFHTPLH-UHFFFAOYSA-N 451.548 2.918 0 40 JFAB COC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CCOc3ccc(C)cc3)cc2)C1 27020426 ANTDTWQJSZCPBY-SFHVURJKSA-N 460.552 2.976 0 40 JFAB NS(=O)(=O)c1ccc2c(c1)CCN2CC(=O)Nc1ccccc1C(=O)Nc1ccccc1 27550308 XKJHQVHICBOTNO-UHFFFAOYSA-N 450.520 2.588 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(C(=O)Nc4ccccc4)CC3)C2)s1 30872578 ZGJISHSQQDEZEK-GOSISDBHSA-N 476.624 2.834 0 40 JFAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NC[C@@H](C)N2C[C@H](C)O[C@H](C)C2)cc1 32429981 JTYGQIOHBQAYGB-QRVBRYPASA-N 475.611 2.748 0 40 JFAB CC(C)(C)OC(=O)N1CCN(CCCNC(=O)c2ccc(CS(=O)(=O)c3ccccc3)o2)CC1 32937116 VFNAHVPRVDTMSU-UHFFFAOYSA-N 491.610 2.926 0 40 JFAB COc1ccc(C(=O)N[C@H](CO)c2nnc(SCC(=O)Nc3ccc(C)c(Cl)c3)n2C)cc1 34883009 OHINUHOKMAWHHM-GOSISDBHSA-N 489.985 2.980 0 40 JFAB O=C(CSc1cn[nH]n1)Nc1ccc(C(=O)c2ccc(NC(=O)CSc3cn[nH]n3)cc2)cc1 35163830 GSIGEPJCQVKFEV-UHFFFAOYSA-N 494.562 2.615 0 40 JFAB O=C(C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 36580030 ULEKFLVJSLOFJG-AEFFLSMTSA-N 475.998 2.548 0 40 JFAB biogenic COc1ccccc1CCNC(=O)C(=O)NC[C@@H](c1ccco1)N1CCN(c2ccccc2)CC1 56945213 VQPQTOBUJPNBGM-QHCPKHFHSA-N 476.577 2.627 0 40 JFAB COCCn1c(SCC(=O)N2CCN(c3ccccc3OC)CC2)nc2ccsc2c1=O 57425708 RSILAPWHURWFCH-UHFFFAOYSA-N 474.608 2.554 0 40 JFAB COc1ccc(C(=O)N2CCN(C)CC2)cc1NC(=O)CCCNC(=O)c1ccc(Cl)cc1 58130462 GWHBICRZDQQSIW-UHFFFAOYSA-N 472.973 2.885 0 40 JFAB C[C@H](NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)CC1)C(=O)NCc1ccccn1 101490108 CRFLSFIVPSZRKI-OKZBNKHCSA-N 493.029 2.641 0 40 JFAB COc1ccc(C(=O)N[C@H](CO)c2nnc(SCC(=O)Nc3ccc(C)c(C)c3)n2C)cc1 107809899 UOMCBNDSEWHIIP-LJQANCHMSA-N 469.567 2.635 0 40 JFAB CC1=NN(c2cccc(Cl)c2)C(=O)/C1=N/Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 107814901 VUCSCPMITTYIJI-FCDQGJHFSA-N 461.931 2.552 0 40 JFAB O=C(NC[C@H]1CCCO1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1 144005067 AURILOUBZCPVJZ-IEBWSBKVSA-N 467.385 2.634 0 40 JFAB CC(C)OC(=O)CN1C(=O)S/C(=C/c2ccc(OCC(=O)O)c(Br)c2)C1=O 205722233 KWARPNKANXTLSU-AWNIVKPZSA-N 458.286 2.900 0 40 JFAB Cc1cccc(NC(=O)COc2ccc(/C=C3/SC(=O)N(CC(=O)N4CCOCC4)C3=O)cc2)c1 214645188 ODHBEQOWBSDZBG-KGENOOAVSA-N 495.557 2.908 0 40 JFAB CCSc1nnc(NC(=O)CN(c2ccccc2Br)S(C)(=O)=O)s1 222953814 FPYZBZCYUZOSDS-UHFFFAOYSA-N 451.393 2.817 0 40 JFAB COc1ccc(OCCNC(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)cc1 223869039 FXZXJXYSBSJVOW-UHFFFAOYSA-N 471.373 2.727 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 223979106 QGPOCOAUXDFQPT-IBGZPJMESA-N 475.611 2.631 0 40 JFAB CCS(=O)(=O)N(CC(=O)NCc1cccc(CN2CCCC2)c1)c1ccc2c(c1)OCCO2 224614988 GPWKLPCOZNTITO-UHFFFAOYSA-N 473.595 2.526 0 40 JFAB CCC(=O)N1CCc2cc(S(=O)(=O)Nc3cc(S(=O)(=O)N4CCCC4)ccc3OC)ccc21 224759829 WILSTOUKIOGFAZ-UHFFFAOYSA-N 493.607 2.580 0 40 JFAB CNS(=O)(=O)c1ccc(C)c(NC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccccc2)c1 225848681 AIKFEGKHSAMSJB-UHFFFAOYSA-N 485.587 2.907 0 40 JFAB CCCN1CC(=O)N2CC[C@@H](CC(=O)N3CCOCC3)[C@@H](/C=C\COc3ccccc3C1)C2 253394344 AZIDBNOGQBLOKM-BQNLEMKZSA-N 455.599 2.561 0 40 JFAB CCOc1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 408661325 MJWBNQVMPQVUEU-ILQNBUCISA-N 488.540 2.985 0 40 JFAB COc1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 408662129 MXQNMCSHCYIADG-CYELZPNWSA-N 474.513 2.595 0 40 JFAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)o3)c(=O)n2[C@H]1c1cc(Cl)ccc1OC 408949936 SZLMKCFSEDGIRQ-OWMRDYPQSA-N 487.965 2.729 0 40 JFAB O=C(NCCS(=O)(=O)N1CCN(c2ccccn2)CC1)N1CCCCC[C@@H]1c1ccccc1 519254656 VKHLGERQQGYIPT-JOCHJYFZSA-N 471.627 2.860 0 40 JFAB Nc1nc2cc(CC[C@H]3C[C](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2cc1Br 1560403861 ZUIRDODWSVSVON-BKTGTZMESA-N 482.362 2.661 0 40 JFAB CCCn1c(N)c(C(=O)CSc2nnc(-c3cccs3)n2-c2ccccc2)c(=O)[nH]c1=O 3372073 BFTOXKDZTLPQEZ-UHFFFAOYSA-N 468.564 2.813 0 40 JFAB CC(C)NC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C[C@H]1CCCO1 4410121 SCTWHCCATXAQIK-GOSISDBHSA-N 493.655 2.525 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(c3nc(O)c4nnn(Cc5ccccc5)c4n3)CC2)cc1 6161833 LOPYYGQIMFUJBM-UHFFFAOYSA-N 480.550 2.552 0 40 JFAB O=C(c1ccc(NS(=O)(=O)c2ccccc2)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1 9356115 WNPTTXJVWHMORB-UHFFFAOYSA-N 485.587 2.634 0 40 JFAB O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)Nc1ccc(N2CCOCC2)cc1 9439839 GRWLSRBIBHDZJE-UHFFFAOYSA-N 470.529 2.957 0 40 JFAB CNC(=O)[C@H]1CN(C(=O)Cn2cnc3sc(-c4ccccc4)cc3c2=O)c2ccccc2O1 9494844 DLOGIPYEOBKXOP-LJQANCHMSA-N 460.515 2.665 0 40 JFAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)c1n[nH]c2ccccc12 9562700 OPAFCSTUTIIUAA-UHFFFAOYSA-N 468.510 2.992 0 40 JFAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1 9869655 DSUVMXFGCMGFPW-UHFFFAOYSA-N 496.633 2.818 0 40 JFAB CCN(C(=O)COC(=O)/C(=C/c1cccc(OC)c1)c1ccccc1)[C@@H]1CCS(=O)(=O)C1 11201935 XAXPXZYVPCANJR-INKLHFNDSA-N 457.548 2.815 0 40 JFAB COC(=O)c1ccc2c(c1)s/c(=N/C(=O)c1ccc(S(=O)(=O)N3CCCC3)cc1)n2C 11726369 GEDRSYRWJVCPSH-QURGRASLSA-N 459.549 2.552 0 40 JFAB CCN1C[C@H](CN(C)C(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)Oc2ccccc21 12533126 DEUFUVDTZYCYML-IBGZPJMESA-N 486.638 2.897 0 40 JFAB O=C(NCCc1nnc2ccccn12)c1ccc(N2CCCCC2)c(S(=O)(=O)N2CCCCC2)c1 12545317 CDQGUGNVAZNLIU-UHFFFAOYSA-N 496.637 2.867 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3ccc(C(F)(F)F)cn3)CC2)cc1 12609908 IUUYUHIXFJPNGR-UHFFFAOYSA-N 475.514 2.734 0 40 JFAB CC(C)(C)NC(=O)[C@@H]1N(c2ccccc2)C(=O)[C@H]2[C@@H](C(=O)NCc3cccs3)[C@H]3C=C[C@]21O3 12642684 WBERAOVVTLXGMQ-VVIUBNQASA-N 465.575 2.634 0 40 JFAB O=C(NC1CC1)[C@@H](c1ccc(F)cc1)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 12747696 AIWCMYNTDXWJIM-HXUWFJFHSA-N 496.402 2.914 0 40 JFAB CCn1c(S[C@H](C)C(=O)NC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccncc1 12823650 DCSJEWAIAJGFEV-CYBMUJFWSA-N 454.512 2.960 0 40 JFAB O=C(Cn1nc(O)c2ccccc2c1=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 13057865 XZSUKADWSBNNMV-UHFFFAOYSA-N 467.835 2.518 0 40 JFAB O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(CCOc2ccc(Br)cc2)CC1 13113370 SPFMXWLPBGPASN-UHFFFAOYSA-N 483.384 2.606 0 40 JFAB COc1cc(/C=C/C(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc(OC)c1OC 13149724 JFAHOVZKMHUYCQ-VAWYXSNFSA-N 481.505 2.705 0 40 JFAB COCCNC(=O)[C@H](c1cccs1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 13508643 DALHWXBZVQXHBD-NRFANRHFSA-N 453.524 2.619 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(c3cc(OC)ccc3OC)C2)cc1 13941719 IYXWBKWOMLTWME-INIZCTEOSA-N 475.567 2.726 0 40 JFAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)N(C)Cc3nc4ccccc4c(=O)[nH]3)c2)C1 14253639 HPQGVULEFYEXIF-IAGOWNOFSA-N 468.579 2.862 0 40 JFAB O=C(c1ccc(N2C(=O)CCS2(=O)=O)cc1Cl)N1CCN(c2ccc(F)cc2)CC1 15858232 ZEYJSPVTQQWAAH-UHFFFAOYSA-N 451.907 2.508 0 40 JFAB COc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3cccc(OC)c3)nc2O)cc1 16954609 DMZRKYXUQLEUKL-UHFFFAOYSA-N 461.521 2.763 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCc2nc(-c3cccc(Cl)c3)no2)cc1 17714372 YTYSKCLAXLGXLK-UHFFFAOYSA-N 478.914 2.760 0 40 JFAB COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc2C)cc1OC 20022068 AWHDKWMJECWWCP-UHFFFAOYSA-N 462.568 2.882 0 40 JFAB O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccccc3)N2C(=O)CN1CCCN1CCOCC1 20758208 VNOCLZBMIJAAMD-ZEQKJWHPSA-N 458.562 2.575 0 40 JFAB biogenic CCOC(=O)CN(C(=O)COC(=O)C[C@H](NC(N)=O)c1ccc(Cl)cc1)c1ccccc1 21171961 RZGWRIKWYBXSGK-SFHVURJKSA-N 461.902 2.579 0 40 JFAB CCN1C(SCC(=O)N2CCN(c3ccccc3F)CC2)=NS(=O)(=O)c2ccccc21 21657713 WSVVOBDTSWRZIQ-UHFFFAOYSA-N 462.572 2.792 0 40 JFAB C[C@@H](OC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1)C(=O)N(C)Cc1cccc(F)c1 22047603 KKEXQCIVWRXRPA-MRXNPFEDSA-N 480.533 2.956 0 40 JFAB C[C@H]1CN(Cc2csc(NC(=O)c3ccc4c(c3)C[C@H](C)N4S(C)(=O)=O)n2)C[C@@H](C)O1 22302049 LLWCRDPKRUDCGX-SOUVJXGZSA-N 464.613 2.715 0 40 JFAB COc1cccc([C@]2(C)NC(=O)N(CN3CCN(c4ccc(C(F)(F)F)cn4)CC3)C2=O)c1 23846166 VEIHRRWZYGYOME-NRFANRHFSA-N 463.460 2.656 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)N2CCN(CN3C(=O)N[C@](C)(c4ccc5c(c4)CCC5)C3=O)CC2)c1 23882573 OADOAUFWQUYHLF-AREMUKBSSA-N 496.633 2.523 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)CN(c2ccccc2C)S(C)(=O)=O)c1 24048947 XJSCFKKULQAAEF-UHFFFAOYSA-N 467.613 2.739 0 40 JFAB CC(C)COCCCNC(=O)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 26265782 PSIOKDSXDBJHRW-UHFFFAOYSA-N 462.410 2.528 0 40 JFAB Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)N[C@H](Cc1ccccc1)c1nc2ccccc2[nH]1 32841370 ACYZKOSRVACVAF-JOCHJYFZSA-N 493.589 2.636 0 40 JFAB Cc1ccccc1CNC(=O)c1cn(C)nc1S(=O)(=O)N1CCN(c2ccc(Cl)cc2)CC1 49400569 SNQXBAYJZKGUEU-UHFFFAOYSA-N 488.013 2.823 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCN([C@H](C)C(=O)Nc2ccc(OC(F)F)c(Cl)c2)CC1 62455058 PWVATHNTMFFMMA-GFCCVEGCSA-N 492.932 2.880 0 40 JFAB CCOC(=O)C1=C(CN2CCC(C(=O)OCC)CC2)NC(=O)N[C@H]1c1cccc(Br)c1 67286172 RSTWGUXAYMADMZ-IBGZPJMESA-N 494.386 2.895 0 40 JFAB CCOC(=O)[C@H]1CCCN(C(=O)CN2C(=O)C(c3ccc(OC)cc3)=NC23CCCCC3)C1 67323888 ILHMSCLXYMJKQL-IBGZPJMESA-N 455.555 2.789 0 40 JFAB CCOC(=O)COc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1OC 106765567 IKRYWDNCKMZFIT-YBEGLDIGSA-N 482.942 2.949 0 40 JFAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O 222974607 XQHDOUKRWCWTOE-IBGZPJMESA-N 487.622 2.989 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C 222998560 KOAITILNBQCOGF-JOCHJYFZSA-N 488.654 2.778 0 40 JFAB CC(C)Sc1nnc(NC(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)s1 224035813 LATJYYNPHGXUOU-UHFFFAOYSA-N 458.587 2.952 0 40 JFAB Cc1cc(NC(=O)[C@@H]2[C@H]3C(=O)N(c4ccccc4C)[C@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@@]2(C)O4)no1 245229805 GDDBZJOHHCIGIG-JTRNISLESA-N 478.549 2.890 0 40 JFAB CN1CCN(C(=O)C[C@@]2(COc3cccc(Cl)c3)CN(C(=O)C(C)(C)C)CCO2)CC1 257246501 IUJANVABSBHHPD-QHCPKHFHSA-N 451.995 2.527 0 40 JFAB C[C@@H](NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)c1ccc(S(C)(=O)=O)cc1 260937241 PSVGIYPRSVXMQL-AUUYWEPGSA-N 471.000 2.774 0 40 JFAB Cc1ccc(CSCCNC(=O)[C@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1 408704493 OLYZYTSMHSSUBB-KRWDZBQOSA-N 464.609 2.970 0 40 JFAB COc1ccc(OC)c(N(CC(=O)N2CCCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1 628182 JUQPFSJPDWUZFC-UHFFFAOYSA-N 478.567 2.929 0 40 JFAB CCOc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(CC(OC)OC)CC(=O)N21 2111263 UBLUTAJDFBCDIL-NBGIEHNGSA-N 463.534 2.870 0 40 JFAB biogenic CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)cc1 2619572 SCCOLQJKQHRZRU-UHFFFAOYSA-N 467.613 3.000 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccs3)c(=O)n2[C@H]1c1cc(OC)ccc1OC 6227850 LOPNUMAHPVKTCT-YWFITGJYSA-N 470.572 2.877 0 40 JFAB CSCC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)N(C(C)C)C(C)C 8687274 VANSXTCVYOAKDI-KRWDZBQOSA-N 465.037 2.929 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)Oc2ccc(C(=O)OCn3nnc4ccccc4c3=O)cc2)c1 8776158 XBYPYKRUNWRKPH-UHFFFAOYSA-N 465.487 2.991 0 40 JFAB CCCCCCN1C(=O)NC(=O)[C@@]2(Cc3c(nc4ccccn4c3=O)N3CCc4ccccc4[C@@H]32)C1=O 9172732 MFMSLQOGMZTAIV-DFHRPNOPSA-N 499.571 3.000 0 40 JFAB C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)/N=c3/sc4cccc(F)c4n3C)cc2)C[C@@H](C)O1 9394180 KTKPUXNILHYXPI-WAGUKFPSSA-N 463.556 2.918 0 40 JFAB Cn1c(=O)c(C(=O)COC(=O)C2c3ccccc3Oc3ccccc32)c(N)n(Cc2ccccc2)c1=O 9545150 XHAVKHPYLONCKN-UHFFFAOYSA-N 497.507 2.841 0 40 JFAB COc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)NCc4ccccc4)nn23)cc1 9578618 PORKIRSZVIXQBM-UHFFFAOYSA-N 476.562 2.514 0 40 JFAB COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Cl)c(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)c1 9593211 GYWBWCAZAREKTL-YRNRMSPPSA-N 494.997 2.652 0 40 JFAB COc1cccc(-n2c(-c3ccccc3)cn3c4c(=O)n([C@H](C)C(C)=O)c(=O)n(C)c4nc23)c1 9713313 HHORVDZRKGQEPP-OAHLLOKOSA-N 457.490 2.964 0 40 JFAB COc1ccc(C(=O)NCCc2ccc3c(c2)OCCO3)cc1S(=O)(=O)NC1CCCC1 9726565 MIFJYIDBESYTMX-UHFFFAOYSA-N 460.552 2.660 0 40 JFAB COc1cc(CCC2CCN(C(=O)Cn3[nH]c(=O)c4ccccc4c3=O)CC2)cc(OC)c1 10027985 NQCRTUCFRXLPPO-UHFFFAOYSA-N 451.523 2.578 0 40 JFAB CCOc1ccc2nc(N3CCN(C(=O)CS(=O)(=O)c4ccc(OC)cc4)CC3)sc2c1 10219416 FQYPYFGQHIRAHB-UHFFFAOYSA-N 475.592 2.826 0 40 JFAB COC(=O)C1=C(C(=O)c2ccc(Br)cc2)[C@@H](c2cccc([N+](=O)[O-])c2)n2nnnc2N1 10231994 JJNDDXUMRUURIT-MRXNPFEDSA-N 485.254 2.669 0 40 JFAB COC(=O)C1=C(C(=O)c2cccc(OC)c2)[C@@H](c2cccc(Br)c2)n2nnnc2N1 10232327 NMSAGXBZBPKZDK-QGZVFWFLSA-N 470.283 2.769 0 40 JFAB CCS(=O)(=O)c1ccc(CC(=O)Nc2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)cc1 10253053 JLCYEZZSTMMRIY-UHFFFAOYSA-N 461.496 2.737 0 40 JFAB COC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)Cn1cnc2c(cnn2C)c1=O 10678904 MXNBZSHHTXVQBC-UHFFFAOYSA-N 457.899 2.937 0 40 JFAB C[C@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)CC(=O)N3)cc1 12598677 DKNDCISYJSFJLH-GASCZTMLSA-N 463.581 2.934 0 40 JFAB CCS(=O)(=O)N1CCC(NC(=O)[C@H](CCSC)NC(=O)c2ccc(C(C)(C)C)cc2)CC1 12788376 JTGCTOSFIDXBPE-FQEVSTJZSA-N 483.700 2.766 0 40 JFAB CC(=O)c1sc(NCCCC(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)nc1C 12994414 YQJDGSUWHNESNK-UHFFFAOYSA-N 482.603 2.909 0 40 JFAB Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCc2ccco2)Cc2ccccc2Cl)cc1 13502914 QLTHFFAERGUCKW-UHFFFAOYSA-N 489.981 2.865 0 40 JFAB COc1ccc(Cl)cc1NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1C 13567083 HHWVZTBKAOMKJK-UHFFFAOYSA-N 454.932 2.695 0 40 JFAB NC(=O)N[C@@H](C(=O)N1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1)c1ccccc1 14380610 NNZLXBZDEUZRFE-LJQANCHMSA-N 497.905 2.851 0 40 JFAB COc1ccc(-n2c(=O)c3c(C)c(C)sc3n(Cc3cc(=O)n4ccccc4n3)c2=O)c(OC)c1 20151684 PARAYPKHPUSSBG-UHFFFAOYSA-N 490.541 2.904 0 40 JFAB O=C(OCCN1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)c1ccc(Cl)cc1Cl 20375113 GJNVTRIVDHHKRE-UHFFFAOYSA-N 468.362 2.917 0 40 JFAB CCOC(=O)C1=C(CN2CCN(C3CCCCC3)CC2)NC(=O)N[C@@H]1c1ccc(OC)cc1 20530918 UFXBUCZIKGTDKL-HSZRJFAPSA-N 456.587 2.817 0 40 JFAB CCN1C(=O)[C@@H](NC(=O)C(=O)NCCc2c[nH]c3ccc(OC)cc23)c2cc(Br)ccc21 20759408 DVZLAKDWMGXVGH-FQEVSTJZSA-N 499.365 2.822 0 40 JFAB biogenic CCOC(=O)[C@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@@H]1c1ccc(OC)c(O)c1 20801959 OKGVVPBHHGBYLC-NHCUHLMSSA-N 453.495 2.902 0 40 JFAB O=C(NC[C@@H]1COc2ccccc2O1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 22459210 OLSVXKKPRKEKAW-DOTOQJQBSA-N 450.944 2.697 0 40 JFAB O=C(CN1CCN(Cc2ccc(Cl)s2)CC1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 22804740 UTNRLOGGUYXLIJ-UHFFFAOYSA-N 483.059 2.942 0 40 JFAB CC(C)C(=O)N1CCC(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)c2)CC1 23132274 HMMIHPMMKQZOKT-HZPDHXFCSA-N 486.034 2.515 0 40 JFAB O=C(NCc1ccccc1CN1CCOCC1)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 23844967 PTDAPYYUEOJPTO-XDHOZWIPSA-N 483.634 2.848 0 40 JFAB CN(C)[C@@H](CNC(=O)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1)c1cccs1 25385407 FBWCRFDBTDFKOO-IBGZPJMESA-N 487.603 2.988 0 40 JFAB C[C@H](OC(=O)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1)C(=O)NC(=O)NC(C)(C)C 28796082 MXSFPAOGAKBYRT-LBPRGKRZSA-N 483.493 2.935 0 40 JFAB C[C@H](OC[C@H](O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccc(Cl)cc1 33014996 NZUJNWIROWTAHF-FXAWDEMLSA-N 497.013 2.556 0 40 JFAB CCN1CCN(c2ncc(-c3cc(=O)[nH]c(Nc4nc(C)c5cc(C)ccc5n4)n3)c(C)n2)CC1 39383789 IIVPTRZTNYWQLP-UHFFFAOYSA-N 471.569 2.981 0 40 JFAB NC(=O)Cc1csc(NC(=O)c2cccn2-c2cccc(I)c2)n1 58230165 YEXDTKYSVNRIIU-UHFFFAOYSA-N 452.277 2.819 0 40 JFAB COC(=O)c1ccc(NC(=O)Cn2ncn3nc(-c4ccc(Br)cc4)cc3c2=O)cc1 67197293 NNQIFKXEQKZCCE-UHFFFAOYSA-N 482.294 2.746 0 40 JFAB COc1ccccc1OCCc1nnc(NC(=O)CCN2C(=O)c3ccccc3C2=O)s1 95116454 KNPONHRZPVWKAP-UHFFFAOYSA-N 452.492 2.793 0 40 JFAB O=C(COC(=O)CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)/N=c1/sccn1Cc1ccccc1Cl 104402285 GLTOSTQYDYFLMI-UQAGGNFHSA-N 489.981 2.787 0 40 JFAB O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)c(Cl)c2)C1)Nc1ccccc1 139148688 MHHBXQGKHMYYPT-CYBMUJFWSA-N 450.278 2.669 0 40 JFAB CCS(=O)(=O)N(CC(=O)Nc1nnc(-c2ccccc2)s1)c1ccc2c(c1)OCCO2 222734649 ARLDYOUDVZSMKE-UHFFFAOYSA-N 460.537 2.771 0 40 JFAB COc1ccc(OC[C@@H](C)NC(=O)CCCN(c2ccccc2OC)S(C)(=O)=O)cc1 223315158 KYUSVFZRJIYREG-QGZVFWFLSA-N 450.557 2.834 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O 225199581 SRPSAMIGZVXLCR-AWEZNQCLSA-N 472.394 2.923 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccccc3CN3CCOCC3)C2)cc1 225527791 INSBYAFBBSTINJ-HSZRJFAPSA-N 471.623 2.544 0 40 JFAB C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 225662358 OVPOCYDLWJKATC-QGZVFWFLSA-N 495.623 2.663 0 40 JFAB Cc1cc(NC(=O)[C@@H]2[C@H]3C(=O)N(c4ccccc4C)[C@@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@@]2(C)O4)no1 227148091 GDDBZJOHHCIGIG-XXHGSRLLSA-N 478.549 2.890 0 40 JFAB COc1ccc(NC(C)=O)cc1CNC(=O)CN1C[C@H]2CCC[C@H](Cc3cncnc3)[C@H]2C1 257265857 MAQOXGHAJNMQEJ-TXTKFYIRSA-N 451.571 2.651 0 40 JFAB CC(C)(C)OC(=O)N[C@@H]1C[C@@H](Oc2cccnc2)[C@H](O)[C@H]1N1CCN(c2ccccc2)CC1 257310135 UDUQSHXRIXVRQU-LUKWVAJMSA-N 454.571 2.678 0 40 JFAB CCc1cc(C(=O)N2CCC[C@@](COc3ccc(F)cc3)(CC(=O)N3CCOCC3)C2)on1 257344272 ZWJHMOSNGRHFGF-XMMPIXPASA-N 459.518 2.926 0 40 JFAB CN(CC(=O)N(Cc1ccccc1)[C@H](C(=O)NCc1ccccc1)c1ccccc1)S(C)(=O)=O 260725450 WMBPATICMJSPHJ-VWLOTQADSA-N 479.602 2.964 0 40 JFAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 261014108 UXMDTHYXKPQLHR-MSOLQXFVSA-N 493.601 2.932 0 40 JFAB O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2)C1)Nc1ccc(Cl)cc1Cl 408657290 OWRIAFYYFVNXPU-ZDUSSCGKSA-N 450.278 2.669 0 40 JFAB Cc1cccc(N2CCN(C(=O)[C@H](C)N(c3ccc4c(c3)OCCO4)S(C)(=O)=O)CC2)c1C 408705070 XTDNZVHYZUOOTK-IBGZPJMESA-N 473.595 2.578 0 40 JFAB NC(=O)COc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(Br)cc2)C1=O 409164379 HTSVKWKPUYCQLL-CXUHLZMHSA-N 490.335 2.988 0 40 JFAB Cn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1ccc(C(=O)O)cc1 409340349 VRCQIIAZQXQKOG-UHFFFAOYSA-N 459.915 2.828 0 40 JFAB CC1(C)NC(=O)N(CCOc2ccc(CN3CCC[C@](O)(COc4ccccc4)C3)cc2)C1=O 585278822 AHBQMLGXPUDORP-AREMUKBSSA-N 467.566 2.802 0 40 JFAB O=C(c1cnn2ccccc12)N1CCO[C@]2(C1)C(=O)N(Cc1cccnc1)C[C@H]2c1ccccc1 1565555477 BFAXFYFUYALFBM-HOFKKMOUSA-N 467.529 2.767 0 40 JFAB CCNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@](O)(C(=O)O)C[C@H]1C[C@H]3O 1569999060 DPHJQOCSKLSVIC-ADJOBSCQSA-N 479.658 2.955 0 40 JFAB Cn1nc2c(c1C(=O)NCc1ccccc1)C[C@H](CNC(=O)c1cc3ccccc3n1C)OC2 2055781429 DJMKYRVWOJTLHE-LJQANCHMSA-N 457.534 2.713 0 40 JFAB COc1cccc(OC)c1C(=O)N1CCC[C@@H](c2nc3c(nnn3Cc3ccc(C)cc3)c(=O)[nH]2)C1 1334265 JYENWYMAVPUZMH-GOSISDBHSA-N 488.548 2.908 0 40 JFAB Cc1cccc(C(=O)N[C@@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3-c2ccc(Cl)cc2)c1 3641276 DIWMHGJNPJJHAC-HXUWFJFHSA-N 478.814 2.627 0 40 JFAB O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1C1CCCC1)N1CCSCC1)OCCO3 8586234 NHFBYJHPVMSGDX-FQEVSTJZSA-N 454.556 2.539 0 40 JFAB COc1ccc(C(=O)/N=c2\sn(-c3ccc(Cl)cc3)nc2C(=O)N2CCOCC2)cc1 8770557 BCIPXXHGEDMBCC-ATJXCDBQSA-N 458.927 2.809 0 40 JFAB COc1cccc(NC(=O)Cc2nnc(SCC(=O)N3CCN(c4ccccc4F)CC3)n2C)c1 9264460 ZYXMXWFSCAIQKE-UHFFFAOYSA-N 498.584 2.585 0 40 JFAB CC(=O)NCCNC(=O)c1ccc2c(=O)n3nc(Nc4cc(Cl)ccc4C)sc3nc2c1 9274556 QVFFLAOSASOYFM-UHFFFAOYSA-N 470.942 2.876 0 40 JFAB NS(=O)(=O)c1ccc(CCNC(=O)CSc2nnc(-c3ccccc3)n2Cc2ccco2)cc1 9318155 KUSGHAGTGPGWNY-UHFFFAOYSA-N 497.602 2.685 0 40 JFAB COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1C(=O)N1CCCC1 9356456 HIOCAFBFHHVGLD-UHFFFAOYSA-N 493.607 2.517 0 40 JFAB CCn1c(SCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)nnc1-c1ccncc1 9494400 RPRJUJRGVZYKPP-UHFFFAOYSA-N 481.003 2.995 0 40 JFAB COc1ccc(N2C(=O)[C@@H]3N=NN(CC(=O)Nc4cc(Cl)ccc4C)[C@H]3C2=O)cc1OC 9675675 AIEVSUWFRIXRAC-RTBURBONSA-N 457.874 2.598 0 40 JFAB O=C(/C=C\c1ccc2c(c1)OCO2)NCCn1ncc2c(=O)n(Cc3ccc(Cl)cc3)cnc21 9823468 SIBSUEJDZAHUQI-YWEYNIOJSA-N 477.908 2.853 0 40 JFAB C[C@@H](NC(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCC3)=NC2=O)cc1)c1ccccn1 9911801 YGLZZMYUWDWIGT-BEFAXECRSA-N 451.552 2.995 0 40 JFAB CCc1c(C)nc(-n2nc(C3CC3)cc2NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)[nH]c1=O 12128100 KDVRCPHSIKQZLU-UHFFFAOYSA-N 496.593 2.741 0 40 JFAB Cc1cc(N2CCCC2)ccc1NC(=O)CN1CCN(S(=O)(=O)c2ccccc2F)CC1 12556235 ASHPQOIPUDEYCU-UHFFFAOYSA-N 460.575 2.679 0 40 JFAB COc1ccc(Cl)cc1-c1n[nH]c(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)n1 12643101 UFRYJGKHUTYDNX-UHFFFAOYSA-N 453.933 2.512 0 40 JFAB Cc1ccc2nc(C)c(C(=O)OCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2c1 12796467 MEXUTZLJAKOGLZ-UHFFFAOYSA-N 483.546 2.668 0 40 JFAB COc1ccccc1-c1noc(COC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC3)c2)n1 13023186 SERUGTQOWGJTHK-UHFFFAOYSA-N 473.507 2.895 0 40 JFAB CCC[C@@H](C(=O)NC(C)(C)CC)N(C[C@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1 13150995 SCGMTFSIUKYEIQ-QUCCMNQESA-N 485.622 2.585 0 40 JFAB COc1ccc(NC(=S)N(CCN2CCOCC2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1 13556753 BVKRTTOMLDXDKQ-UHFFFAOYSA-N 496.589 2.797 0 40 JFAB CCS(=O)(=O)N(CC(=O)NCCSCc1ccccc1F)c1ccc2c(c1)OCCO2 13670224 YZVBLROLVLGUKY-UHFFFAOYSA-N 468.572 2.803 0 40 JFAB Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N1CCN(C(=O)[C@@H](C)NC(=O)C(C)(C)C)CC1 14254108 LXMUFZQKYOMGGQ-GOSISDBHSA-N 465.660 2.985 0 40 JFAB COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)NCc2c(C)nn(Cc3ccccc3)c2C)c1 15358874 ZYABUZVYTBKLNI-UHFFFAOYSA-N 471.535 2.600 0 40 JFAB CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1 15990331 SGDVVVVBUIMQNN-LEWJYISDSA-N 489.613 2.977 0 40 JFAB COc1ccc2oc(=O)c(-c3ccc(OCC(=O)NCCCN4CCOCC4)cc3)cc2c1 20676972 RUQXQIBCQQBLSF-UHFFFAOYSA-N 452.507 2.686 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(C(=O)NC4CC4)cc3)C2)cc1 22193256 SGIUPASHCHWOIP-KRWDZBQOSA-N 457.552 2.627 0 40 JFAB CN1CCN(CCCNC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)CC1 22933747 HVWPBHHJAGHWEF-VWLOTQADSA-N 452.624 2.828 0 40 JFAB Cc1ccc(C)c(N2N=C(C(=O)OCCOc3ccc(S(=O)(=O)N(C)C)cc3)CCC2=O)c1 24992279 DHNVCSAHSPFNAK-UHFFFAOYSA-N 473.551 2.659 0 40 JFAB CCOc1cc(/C=c2\sc3nc(=O)c(Cc4ccccc4)c(C)n3c2=O)ccc1OC(C)=O 27022699 OMBOKICKSGTBDA-HMAPJEAMSA-N 462.527 2.887 0 40 JFAB CCCCNS(=O)(=O)c1cccc(NC(=O)c2cnn(-c3ccc(O)nn3)c2C(F)(F)F)c1 28493903 ZYKUJQRMZGBVGM-UHFFFAOYSA-N 484.460 2.717 0 40 JFAB O=C(c1ccc(COCC(F)(F)F)cc1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 28841413 TZDUUVWVCCKCOA-UHFFFAOYSA-N 466.485 2.793 0 40 JFAB COc1ccc(NC(=O)[C@@H](C)NS(=O)(=O)c2c(C)c(C)cc(C)c2C)cc1NS(C)(=O)=O 32753670 MSCYQUWFBRCFBJ-MRXNPFEDSA-N 483.612 2.606 0 40 JFAB O=C(C1CCN(S(=O)(=O)c2cccnc2)CC1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 32805456 MWCZHYDADJLCMB-HXUWFJFHSA-N 457.552 2.617 0 40 JFAB Cc1ccccc1-c1nn2c(=O)cc(N3CCN(S(=O)(=O)c4ccccc4C)CC3)nc2s1 32996228 HENWXCRNEKLWOT-UHFFFAOYSA-N 481.603 2.946 0 40 JFAB Cc1ccc(-n2cnnc2SCC(=O)N2CCN(C(=O)c3ccc(F)c(F)c3)CC2)cc1 40071029 DFCTZHYEKIXMPT-UHFFFAOYSA-N 457.506 2.931 0 40 JFAB COc1cccc(CNC(=O)Cn2c(C)cc(C)c(S(=O)(=O)c3ccccc3)c2=O)c1OC 67255250 CGHKUXXXPWNMMF-UHFFFAOYSA-N 470.547 2.632 0 40 JFAB O=C(Nc1cc(-c2n[nH]c(=O)[nH]2)cc(C(F)(F)F)c1)c1cccc(S(=O)(=O)N2CCCC2)c1 69535048 QOAIFJFNTBOVOO-UHFFFAOYSA-N 481.456 2.821 0 40 JFAB O=C(NCCN1C(=O)S/C(=C/c2cccs2)C1=O)c1cccc(S(=O)(=O)N2CCCC2)c1 95947631 LHRQCDREDINOGX-NBVRZTHBSA-N 491.616 2.999 0 40 JFAB COc1ccc(CN2CC(=O)N(c3ccc(C)c(Cl)c3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OC 96355812 OKUTTXKNMNTXKD-RBUKOAKNSA-N 464.971 2.680 0 40 JFAB COc1cc(/C=C2/SC(=O)N(CCNC(=O)[C@@H](NC(C)=O)C(C)C)C2=O)ccc1OC(F)F 97986654 UQOXQMZIFSQZIA-KGZWWPETSA-N 485.509 2.610 0 40 JFAB O=C1C[C@@H](c2ccc(OCCCCCOc3ccc([C@@H]4CC(=O)NC4=O)cc3)cc2)C(=O)N1 100522042 AWTCEAFSXKGJBX-SFTDATJTSA-N 450.491 2.575 0 40 JFAB biogenic CC(C)C[C@@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1)C(=O)O 100778463 HVGCUVAUEAVLRK-HCXYKTFWSA-N 467.607 2.924 0 40 JFAB CCOC(=O)C1=C(CN2CCC[C@@H](C(=O)OCC)C2)NC(=O)N[C@@H]1c1cccc(Br)c1 106615438 BOBVNJRGZDPLJE-DNVCBOLYSA-N 494.386 2.895 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O 222483565 WEIOXSFUDCCQBB-LJQANCHMSA-N 475.611 2.713 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 222505060 ZOOQMKCXIIDUBW-CQSZACIVSA-N 472.394 2.923 0 40 JFAB CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C 224080075 FOMJKOAOHBQNMZ-NRFANRHFSA-N 488.654 2.512 0 40 JFAB O=C(C[C@@]1(COc2cccc(Cl)c2)CN(C(=O)C2CCCC2)CCO1)N1CCOCC1 585283276 CWEVDFJPUIMVPA-QHCPKHFHSA-N 450.963 2.756 0 40 JFAB CC(=O)N1CCCN(C)CCN(C(=O)Cn2cnc3sc(C)c(C)c3c2=O)Cc2ccccc21 643557307 MCZKKNARUFHOIS-UHFFFAOYSA-N 481.622 2.792 0 40 JFAB CCCc1cc(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@@H](C)NC(=O)C2)no1 643558873 GQSXKBULRAZVNX-OAHLLOKOSA-N 476.961 2.830 0 40 JFAB COCC(=O)N1CCCCCCCNCc2cc(C(=O)NCc3nnc4n3CCCCC4)ccc21 643584275 KYUSMLMTEOFTIS-UHFFFAOYSA-N 482.629 2.968 0 40 JFAB COc1ccc(CN2CCOC[C@](O)(COc3cccc(F)c3)C2)cc1OCCn1cccn1 2037931652 ZGDFWBFOKNZXEB-VWLOTQADSA-N 471.529 2.752 0 40 JFAB O=C(Cn1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1)Nc1ccccc1-n1cccc1 1326093 BCXHPQZURHAQSV-UHFFFAOYSA-N 477.550 2.554 0 40 JFAB O=C(CCNC(=O)c1ccccc1Cl)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 2654551 URMBEYYSXQONKE-UHFFFAOYSA-N 459.915 2.689 0 40 JFAB CC[C@H](C)OC(=O)[C@H](C)OC(=O)OCCOCCOC(=O)O[C@@H](C)C(=O)O[C@@H](C)CC 4353201 ABXWTRBPSFPYRM-VGWMRTNUSA-N 450.481 2.770 0 40 JFAB COc1cc([C@H]2OC(=O)[C@H]3[C@@H]2C(=O)O[C@H]3c2ccc(OC(C)=O)c(OC)c2)ccc1OC(C)=O 8384499 TZUOQQNNRRRFIM-MYGLTJDJSA-N 470.430 2.683 0 40 JFAB biogenic,in-vitro CC(=O)c1ccc(OC[C@H](O)CN2C(=O)N[C@](C)(c3ccccc3Br)C2=O)cc1 8724101 SDIJCIPAHPPKHT-QVKFZJNVSA-N 461.312 2.859 0 40 JFAB CC(=O)c1ccc(N2CCN(C(=O)c3ccc(S(=O)(=O)NCc4ccco4)cc3)CC2)cc1 9130918 LVPJEOSFXNOZDB-UHFFFAOYSA-N 467.547 2.923 0 40 JFAB C[C@H](c1nc2ccccc2s1)N(C)C(=O)CSc1nnc(C[C@H]2CCS(=O)(=O)C2)n1C 9217941 LLOLYKQZKUQNGI-ZIAGYGMSSA-N 479.653 2.714 0 40 JFAB COc1ccccc1-n1c(C)nnc1SCC(=O)OCC(=O)N1c2ccccc2NC(=O)C1(C)C 9285882 GRAFXVATMULOLN-UHFFFAOYSA-N 495.561 2.984 0 40 JFAB Cn1c(=O)n(Cc2ccc(Br)cc2)c(=O)c2c1nc1n2CCN1c1ccccc1 9406693 XITHSIQSQZHLAC-UHFFFAOYSA-N 452.312 2.859 0 40 JFAB COc1cccc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)Nc3cc(OC)c(OC)c(OC)c3)[C@@H]4C2=O)c1 9410208 XNPXWWUGOCDTGN-MTPHGBLSSA-N 466.490 2.646 0 40 JFAB Cc1ccc2nc(NC(=O)CSc3nc(-c4ccco4)nc4c3c(=O)n(C)c(=O)n4C)sc2c1 9411463 ABUFVKVJOSRYQN-UHFFFAOYSA-N 494.558 2.936 0 40 JFAB Cc1cc(C(=O)COC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c(C)n1CC(F)(F)F 9582827 ZSZDNSXNMMUJOI-UHFFFAOYSA-N 488.484 2.728 0 40 JFAB NS(=O)(=O)c1ccc(CCNC(=O)CN2CCc3sccc3[C@@H]2c2cccs2)cc1 9711981 ZUTFJQZHCKCOAO-OAQYLSRUSA-N 461.634 2.763 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCN(CC(=O)Nc3ccc(CN4CCCC4)cc3)CC2)cc1 10215257 OCOXNKGYWBCXGC-UHFFFAOYSA-N 470.639 2.926 0 40 JFAB COc1ccc(OC)c(NC(=O)Cn2cc(OC)c(=O)cc2CSc2nnc(C)s2)c1 10254790 JPWWSIKJGPBLKW-UHFFFAOYSA-N 462.553 2.965 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccc(F)cc3)CC2)cc1OCC 10707886 QVHASVROTSXIGO-UHFFFAOYSA-N 466.531 2.535 0 40 JFAB CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)O2 10834799 GMPHEWJPSJSWST-QKKBWIMNSA-N 489.550 2.509 0 40 JFAB O=C(Cc1csc(-c2cccnc2)n1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 12593517 KABQNGMMMFMAEG-UHFFFAOYSA-N 468.604 2.769 0 40 JFAB Cc1ccc(-c2nnc(SCC(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)n2N)cc1 12647953 DBVIMVQGNIZSCD-UHFFFAOYSA-N 486.623 2.873 0 40 JFAB CC1(C)OC[C@@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2OC(=O)CCCNC(=O)OCc2ccccc2)O1 12655272 WRZCTNADBXUVGP-OUJGAGHGSA-N 479.526 2.633 0 40 JFAB CC(C)[C@@H](NC(=O)C1CCCCC1)C(=O)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 12752126 GRCZHUIPDHZDSS-HXUWFJFHSA-N 470.035 2.894 0 40 JFAB CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 12782910 MURNFLGZADCRRW-QFIPXVFZSA-N 459.493 2.792 0 40 JFAB CCOC(=O)C1=C(COC(=O)CCc2nc(-c3ccco3)no2)NC(=O)N[C@@H]1c1ccc(C)o1 12794711 JRERAVIXMSVYCC-LJQANCHMSA-N 470.438 2.578 0 40 JFAB C[C@@H](OC(=O)[C@@H]1CC(=O)N(C2CCCC2)C1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 12847373 NVVGLRWQSGYDMB-QZTJIDSGSA-N 491.610 2.523 0 40 JFAB CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(C)C)C(=O)O 12889473 BTHDWAPPKSVHBY-VDVULAQNSA-N 475.611 2.791 0 40 JFAB biogenic CNS(=O)(=O)Cc1ccccc1CNC(=O)CNC(=O)c1sc2ccccc2c1Cl 12896475 MEZBOZDEBXXZIU-UHFFFAOYSA-N 465.984 2.650 0 40 JFAB CCCn1nc(C(=O)N2CCN(CC(=O)Nc3c(C)cccc3C)CC2)c2ccccc2c1=O 12910365 PQPPMYYTTLTPQA-UHFFFAOYSA-N 461.566 2.820 0 40 JFAB C[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2ccccc2C(=O)NCc2ccco2)C1=O 12945020 PGXCUJODNOTJQF-DEOSSOPVSA-N 464.453 2.754 0 40 JFAB CCOc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)ccc1OC(F)F 13040656 KDKVSULRRUXVLP-UHFFFAOYSA-N 470.494 2.842 0 40 JFAB CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN[C@@H](C)c1ccc(F)cc1 13042135 RLZLLOAEHNLGIZ-SFHVURJKSA-N 492.617 2.982 0 40 JFAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)C1=O 13129857 XXDIVCPPROLWRO-DEOSSOPVSA-N 484.434 2.779 0 40 JFAB CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1ccco1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 13495731 CTQWPXHCPUJFBP-IBGZPJMESA-N 494.508 2.553 0 40 JFAB CC(C)[C@@H](C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccc(F)cc1)C1CCCC1 13503063 WMVBIXHZYUKXSG-QFIPXVFZSA-N 479.574 2.809 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1 14374910 STKYOGWPXFFNBE-LJQANCHMSA-N 471.579 2.857 0 40 JFAB Cn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)Nc1ccc(F)c(F)c1 15019700 PVBJMXDBCNIERQ-UHFFFAOYSA-N 467.523 2.790 0 40 JFAB CCOC(=O)C1=C(COC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)NC(=O)N[C@@H]1C 16681225 VPCGNEVXDHEGIP-OAHLLOKOSA-N 461.478 2.610 0 40 JFAB COc1ccc(OC)c(Nc2nc(N3CCN(CCO)CC3)nc3c2cnn3-c2ccccc2)c1 16944485 BSNMGOBVMISAPB-UHFFFAOYSA-N 475.553 2.691 0 40 JFAB COc1ccc(NC(=O)CCNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1S(=O)(=O)N(C)C 18834477 QMABODLOZBDJSM-UHFFFAOYSA-N 478.615 2.542 0 40 JFAB COc1ccc(Cn2nnnc2[C@@H](c2cc3c(C)cc(C)cc3[nH]c2=O)N2CCN(C)CC2)cc1 19569220 XCQUOYGENPIIAF-XMMPIXPASA-N 473.581 2.525 0 40 JFAB Cc1ccc(NC(=O)C(=O)NCCN2CCN(C(=O)c3ccc(Br)cc3)CC2)cc1C 19831107 SCOZOKYSQZZAQJ-UHFFFAOYSA-N 487.398 2.579 0 40 JFAB C[C@H](C(=O)NC(C)(C)C)N(C(=O)C[S@@](=O)CC(=O)Nc1ccc(F)cc1)c1ccccc1 19941150 YJWNMCAMQTTZML-HEJPQYQCSA-N 461.559 2.849 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(OC)c(OC)c3)CC2)cc1C 20016679 JJGWUBPVIONNJX-UHFFFAOYSA-N 462.568 2.738 0 40 JFAB COc1ccc(Cn2nnnc2SCC(=O)N2CCN(Cc3ccc(Cl)s3)CC2)cc1 22225914 VJZJUKFORWZJHN-UHFFFAOYSA-N 479.031 2.881 0 40 JFAB CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1nc(CN2C[C@H](C)O[C@H](C)C2)cs1 22301063 OYBVJHVRDAGNQR-LRAJWGHMSA-N 455.584 2.920 0 40 JFAB COc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(CC(=O)c3ccccc3)c(=O)n2C)cc1 23989682 DHYFNLMFAJMOIL-INIZCTEOSA-N 459.506 2.576 0 40 JFAB CC[C@@H](C)NC(=O)CSc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cn1 25562644 IRQQKAFWCLPZCG-GOSISDBHSA-N 462.641 2.595 0 40 JFAB CN(C)S(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)NC[C@H]2COc3ccccc3C2)c1 26785003 VKSLQXHDCVRFER-SFHVURJKSA-N 457.596 2.908 0 40 JFAB CN1N=C(C(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2OCC(F)(F)F)CCC1=O 27448572 QUOSJPJTFBWYSD-UHFFFAOYSA-N 490.504 2.739 0 40 JFAB O=C(CCS(=O)(=O)c1ccc2c(c1)OCCO2)Nc1ccccc1C(=O)NCC(F)(F)F 29791837 SWLZSQJPHJHTQS-UHFFFAOYSA-N 472.441 2.552 0 40 JFAB CCN(CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)NCCCN(C)C 36384860 AJEHNNVDEZAAHB-UHFFFAOYSA-N 475.659 2.617 0 40 JFAB Cc1cc(C(=O)N2CCN(C(=O)[C@H](C)SCc3nc4sc(C)c(C)c4c(=O)[nH]3)CC2)on1 36390843 OZVXPVXJXASOPG-AWEZNQCLSA-N 475.596 2.504 0 40 JFAB COc1ccc([C@@H]2C[C@H](c3ccc(F)cc3)N3NC(NC(=O)CCCC(=O)O)=NC3=N2)cc1 38193033 VHJCGKVAHOHFMD-RBUKOAKNSA-N 453.474 2.924 0 40 JFAB CC[C@@H]1CCCCN1c1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1ccc(OC)cc1OC)CC(=O)N2 40390647 KFLKWJPMQZWBQU-HIFRSBDPSA-N 455.515 2.621 0 40 JFAB Cc1ccc2cc([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCC(O)CC3)c(=O)[nH]c2c1C 57589668 OFUJZWWSSCCRJV-QHCPKHFHSA-N 462.529 2.865 0 40 JFAB CC[C@H](Cn1ncc2ccccc2c1=O)NC(=O)c1ccc(N2CCCCS2(=O)=O)cc1 57730942 XPRGSIOGIUJFMN-LJQANCHMSA-N 454.552 2.535 0 40 JFAB COc1cc(/C=C2/N=C(c3ccc(C)c(C)c3)OC2=O)ccc1OCC(=O)N1CCOCC1 97987572 OYPGMTZPDARKAL-DEDYPNTBSA-N 450.491 2.894 0 40 JFAB O=C1[C@H]2N=NN(Cc3nc(-c4cccc(Br)c4)no3)[C@@H]2C(=O)N1c1ccccc1 101109406 VKYGBRBUGZDWPM-HOTGVXAUSA-N 453.256 2.993 0 40 JFAB CCN1C(=O)[C@H](NC(=O)C(=O)NCCc2c[nH]c3ccc(F)cc23)c2cc(Br)ccc21 101451068 FVBFLTJPMRNOEI-LJQANCHMSA-N 487.329 2.952 0 40 JFAB Cc1ccc(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)S(C)(=O)=O)cc1 216458110 VZPTWURMUPSEJA-KRWDZBQOSA-N 488.591 2.984 0 40 JFAB O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C[C@H]1CCCO1)N1CCc2ccccc2C1)OCO3 221965385 HBZWGWGVYPXUBG-NTKDMRAZSA-N 486.532 2.570 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 222552265 KVRYEAQICWHANM-AWEZNQCLSA-N 472.394 2.923 0 40 JFAB COc1ccccc1N(CC(=O)NC[C@@H]1COc2ccccc2O1)S(=O)(=O)c1ccccc1 225240847 CPRPLWTVYVZCTR-GOSISDBHSA-N 468.531 2.847 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccc(CN4CCCC4=O)cc3)C2)cc1 225525838 ZQHYEGXJUBGOOL-JOCHJYFZSA-N 469.607 2.835 0 40 JFAB Cc1cn([C@@H]2CN(C(=O)CCCn3c(C(F)(F)F)nc4ccccc43)CC[C@@]2(C)O)c(O)nc1=O 257235117 GWMRKGFFTGSJAT-VGOFRKELSA-N 493.486 2.631 0 40 JFAB CS(=O)(=O)N(CC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccc(F)cc1 408625539 VMGUOPLDZZRZPP-UHFFFAOYSA-N 459.465 2.959 0 40 JFAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCCCCC1)c1ccc2c(c1)OCO2 408630428 UKWJBBKUNPPDHN-UHFFFAOYSA-N 473.551 2.836 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(C(=O)O)cc3)c(=O)n2[C@@H]1c1cccs1 408875869 LULOSLZDQOEWSW-MUMAZLPKSA-N 469.544 2.579 0 40 JFAB CC(C)CNS(=O)(=O)c1ccc(OCC(=O)NCc2ccc3c(c2)OCO3)c(Cl)c1 409253942 CIFUCXFCXWRMHO-UHFFFAOYSA-N 454.932 2.698 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc4c(c3)OCO4)c(=O)n2[C@H]1c1cccs1 625812 PUZXEXZDHZMFAH-DDYRAIOVSA-N 454.529 2.589 0 40 JFAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1nnnn1C[C@@H]1CCCO1)C1CCCCC1)OCCO3 1373831 ARQOKKPBGCYNQJ-FQEVSTJZSA-N 480.569 2.800 0 40 JFAB CC[C@@H](C)[C@H](NC(=O)CNC(=O)CCc1c(C)c2cc3c(C)coc3cc2oc1=O)C(=O)O 2134871 OBLHLIOOHYDCRI-IPQOISQHSA-N 456.495 2.820 0 40 JFAB biogenic CSCC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)NC1CCCCC1 8670685 DLMWWIQQETZWAJ-KRWDZBQOSA-N 463.021 2.732 0 40 JFAB CC[C@]1(C)NC(=O)N(NC(=O)CSc2nc(-c3ccccc3)c3c(C)cc(C)nn23)C1=O 8754843 HGPKYIOMVDUUNI-QFIPXVFZSA-N 452.540 2.857 0 40 JFAB NS(=O)(=O)c1ccc(S(=O)(=O)NC[C@@H](c2cccs2)c2c[nH]c3ccccc23)cc1 8771155 VQTFQAJDCPOMQZ-GOSISDBHSA-N 461.590 2.987 0 40 JFAB Cn1c(CCC(=O)N[C@H]2CCCc3ccccc32)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 8862511 LQAMSAPSVMAMLB-NRFANRHFSA-N 482.606 2.721 0 40 JFAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)NC(=O)c3ccccc3)cc2)n1 9126582 NLFJGMTVAGEOQF-MRXNPFEDSA-N 453.524 2.651 0 40 JFAB COc1ccc(NS(=O)(=O)c2cc(C(=O)O[C@H](C(=O)NC(N)=O)C(C)C)ccc2Cl)cc1 9127457 XYKBTNBOMKRNIM-KRWDZBQOSA-N 483.930 2.526 0 40 JFAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CCNC2=NS(=O)(=O)c3ccccc32)c1 9365753 BDQOEGAELYTSCV-UHFFFAOYSA-N 498.586 2.579 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2ccc(C)c(Cl)c2)cc1 9525818 WXJYBQZHOBOMDB-UHFFFAOYSA-N 452.916 2.953 0 40 JFAB C[C@H](NC(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)C(=O)Nc1ccc(F)c(F)c1 9531998 MIKNVKKXTLQCLX-AWEZNQCLSA-N 455.465 2.941 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(-n2nc(C)cc2C)cc1 9613361 QKXYXSPMMQZDDM-UHFFFAOYSA-N 470.551 2.771 0 40 JFAB CC(=O)c1ccc(N2CCN(C(=O)c3cccc(NC4=N[C@H]5CS(=O)(=O)C[C@@H]5S4)c3)CC2)cc1 9860400 ZGIQIWJVMWHBFU-VXKWHMMOSA-N 498.630 2.532 0 40 JFAB COc1ccc(OC)c([C@@H]2c3c(-c4ccc(OC)c(OC)c4)nnc(O)c3Nc3nnnn32)c1 10297259 QVOIJJXRTSBACS-HXUWFJFHSA-N 463.454 2.565 0 40 JFAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@@H](C)OC(=O)CCc1c(C)[nH]c(=O)[nH]c1=O 12599843 WEOIAMACZLMELM-CQSZACIVSA-N 499.545 2.780 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(N2C(=O)CCC2=O)cc1 13068322 MTMZBZFPNONDEO-UHFFFAOYSA-N 471.535 2.776 0 40 JFAB O=C(CSc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1)NC[C@H]1COc2ccccc2O1 13121393 BMBSTACNCGAWOW-IRXDYDNUSA-N 467.547 2.624 0 40 JFAB Cc1ccc(NC(=O)Cn2c(=O)n(CC(=O)N3CCCCC3)c(=O)c3sccc32)c(Cl)c1 13606884 MOXYKKPFYFJZMH-UHFFFAOYSA-N 474.970 2.838 0 40 JFAB Cc1cc(N2C(=O)[C@@H](C)CS2(=O)=O)ccc1S(=O)(=O)Nc1ccc(N2CCCC2)cc1 13727197 QOSRMHYASBFZFG-INIZCTEOSA-N 463.581 2.709 0 40 JFAB C[C@H]([C@H](O)CCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@H]3CC[C@]12C 13827607 UPEZCKBFRMILAV-URDBJVLMSA-N 464.643 2.739 0 40 JFAB biogenic,in-vitro Cc1ccc(S(=O)(=O)N2CCN([C@H](C)C(=O)NC(=O)NC34CC5CC(CC(C5)C3)C4)CC2)s1 15098400 ZWKZSSDCOPDMGH-DNBYOKIBSA-N 494.683 2.546 0 40 JFAB CS(=O)(=O)NCCc1ccc(C(=O)CN2C(=O)c3cc(Cl)c(Cl)cc3C2=O)s1 15517177 VBMMPEJMHAISGJ-UHFFFAOYSA-N 461.348 2.626 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 15588573 LBUBNNRTZGHRLH-CQSZACIVSA-N 480.514 2.669 0 40 JFAB Cc1ccc(S(=O)(=O)Cn2nnnc2[C@@H](CC(C)C)N2CCN(C(=O)c3ccco3)CC2)cc1 19211192 WOKHSXFBICVUEL-HXUWFJFHSA-N 486.598 2.551 0 40 JFAB O=C([C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 19929120 MIZYJMLTTDKHSA-FQEVSTJZSA-N 491.997 2.566 0 40 JFAB CCN(CC(=O)N1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1ccc(OC)c(Cl)c1 19930265 YZXDBGMJNIEHOW-UHFFFAOYSA-N 466.003 2.704 0 40 JFAB Cc1cccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)cc3C)CC2=O)c1 20102974 CZRUSNXIIBQTND-MRXNPFEDSA-N 488.338 2.741 0 40 JFAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCOCC4)cc3)cc2)n1 20454386 NUECGSNWOWOFBZ-UHFFFAOYSA-N 481.578 2.979 0 40 JFAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(Cc3ccccc3)CC2)N[C@H]1c1cccc(Cl)c1 20801625 YSIUJLDNRJIBJY-SFTDATJTSA-N 454.958 2.864 0 40 JFAB Nc1nc(N)nc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2cc(Cl)ccc2Cl)n1 21585425 BUGSGHCVLJRUBW-UHFFFAOYSA-N 457.318 2.873 0 40 JFAB C[C@H](NC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)N(C)C)C1)c1ccccc1 22518095 NHUIBHRKQAZJOH-HKUYNNGSSA-N 458.584 2.635 0 40 JFAB COc1ccc(C(=O)N/C(=C/c2ccc(Cl)cc2)C(=O)NCCCN2CCOCC2)cc1OC 25180022 BHYVMLOYFVXWKB-LTGZKZEYSA-N 487.984 2.967 0 40 JFAB Cc1noc2ncc(C(=O)N3CCN(S(=O)(=O)c4ccc(Br)s4)CC3)cc12 25287792 QLWMSQJZAXZHMK-UHFFFAOYSA-N 471.358 2.502 0 40 JFAB CCNC(=O)c1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)ccc1OC 26112083 UVSOTTKJVSQMDM-UHFFFAOYSA-N 496.592 2.503 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3nnc4ccc(C(F)(F)F)cn34)C2)s1 28326339 NXSOYZAUADAFMF-ZDUSSCGKSA-N 487.529 2.835 0 40 JFAB C[C@@H](NC(=O)c1ccccc1S[C@H]1CCS(=O)(=O)C1)c1ccc(S(C)(=O)=O)cc1 32808986 VJADLWASKJZKEK-ZBFHGGJFSA-N 453.607 2.860 0 40 JFAB O=C(N[C@H](CCc1ccccc1)c1ccccc1)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 40145895 WXBJVXXZRSGBLD-LEWJYISDSA-N 453.564 2.642 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC(C(=O)N[C@H](C)C(C)C)CC3)CC2)cc1 58440636 ABLLWSRYKGECRM-LJQANCHMSA-N 463.644 2.795 0 40 JFAB CCOC(=O)N1CCC(NC(=O)c2nnn(-c3cccc(OC)c3)c2-c2ccncc2)CC1 67261795 NFRNDSMKQOAXGZ-UHFFFAOYSA-N 450.499 2.689 0 40 JFAB COc1ccc([C@@H](C)NC(=O)Cn2c(-c3ccc(F)cc3)nc(C)c(CCO)c2=O)cc1OC 67321138 ZXBCBCARWVUFHF-OAHLLOKOSA-N 469.513 2.787 0 40 JFAB CCOc1ccc(N2C(=O)C[C@@H](NC3CCN(c4ccc(S(=O)(=O)CC)cc4)CC3)C2=O)cc1 100196364 JEYVWFQQDHHQSK-HSZRJFAPSA-N 485.606 2.769 0 40 JFAB CC(C)[C@H](NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1)C(=O)NC1CCCC1 101475760 BSTDFXFLIQXRHX-JQVVWYNYSA-N 463.644 2.971 0 40 JFAB C[C@H](C(=O)N1CCN(Cc2csc(-c3ccccc3)n2)CC1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O 102240276 BVFSKNVLRRECDX-QMMLZNLJSA-N 464.591 2.794 0 40 JFAB CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 224614295 CDSKJHITLCYTSV-OAQYLSRUSA-N 463.575 2.578 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)Nc1ccc2c(c1)sc(=O)n2C 225069599 YUNZZFOMOHJODP-UHFFFAOYSA-N 475.592 2.964 0 40 JFAB CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 225405835 PGQDQKYYAAETLM-AWEZNQCLSA-N 472.394 2.777 0 40 JFAB CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 225447759 VVLTUGHQLPBIAH-LEWJYISDSA-N 473.639 2.990 0 40 JFAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 225474476 XMRVBNGBXCDHRB-PXNSSMCTSA-N 471.579 2.553 0 40 JFAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 225570193 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Cc1cc(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c(C)n1Cc1ccc2c(c1)OCO2 13115958 PCTYYFCKXGDEQS-UHFFFAOYSA-N 452.488 2.909 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)COc2ccc(Oc3ccccc3)cc2)CC1 14017459 LCKZXPJTQQXGEK-UHFFFAOYSA-N 471.535 2.996 0 40 JFAB CCCCN(C(=O)CN(C)Cc1ccccc1Br)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 14242686 XZBTZOKOQDCASY-UHFFFAOYSA-N 494.434 2.802 0 40 JFAB CCNC(=O)c1cccc(NC(=O)CN2C(=O)N[C@](C)(c3cccc(Br)c3)C2=O)c1 15518625 GGGAEHFLHRKDJU-OAQYLSRUSA-N 473.327 2.605 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)O[C@@H](C)C(=O)Nc2sccc2C(N)=O)c1 15694957 LPSBOHBXAWZNCA-NSHDSACASA-N 487.987 2.715 0 40 JFAB CCn1c2ccccc2c2cc(NC(=O)COCC(=O)NCCCN3CCOCC3)ccc21 19823571 QLPKJZMTDUFCPB-UHFFFAOYSA-N 452.555 2.608 0 40 JFAB COc1ccc([C@@H](C)NC(=O)CN(C)S(=O)(=O)c2cc(Cl)ccc2OC)cc1OC 20015685 GIRYQWNORZDDLT-CYBMUJFWSA-N 456.948 2.864 0 40 JFAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3cccc(OC)c3)CC2)N[C@@H]1c1cccc(C)c1 20801497 QOHXVTJRSRTMHP-FCHUYYIVSA-N 450.539 2.532 0 40 JFAB NC(=O)[C@@H](c1ccc(Cl)cc1)N1CCN(CC(=O)N2CCS[C@@H]2c2ccccc2F)CC1 22928836 CICVASTVULJRFW-FYYLOGMGSA-N 477.005 2.897 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)[C@H](C)N(c1ccc(C)cc1)S(C)(=O)=O 30856171 LWRLEMSSLADMBX-KRWDZBQOSA-N 495.623 2.581 0 40 JFAB Cc1nc2c(C(=O)NCc3ccncc3)nc(-c3ccco3)cc2n1[C@@H]1CCS(=O)(=O)C1 32616512 XXJSHLREFJPBOB-MRXNPFEDSA-N 451.508 2.684 0 40 JFAB COc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)cc1 32910404 XURUGZFBIQSVJM-IXDOHACOSA-N 461.536 2.921 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccn3)c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1 33441594 LZYFSDVTGXBMRD-FBHQFGEZSA-N 463.559 2.981 0 40 JFAB COc1ccc(CNC(=O)[C@H](C)N2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)cc1 36386779 GDYUQGQBUJDYIR-IBGZPJMESA-N 459.612 2.830 0 40 JFAB C[C@@H](NC(=O)CNC(=O)[C@H]1c2ccccc2C(=O)N1Cc1ccccc1)c1ccc(-n2cncn2)cc1 48312609 DQABBWOYAFILQE-NIYFSFCBSA-N 494.555 2.958 0 40 JFAB CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@@H](C)N2CCN(c3ccccc3O)CC2)ccc1C 58160437 LAFKCEPBJVJKJM-LJQANCHMSA-N 474.627 2.880 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3ccccn3)CC2)NC(=O)N[C@@H]1c1cccc(Cl)c1 67205182 VKRODGRVSGZZTL-OAQYLSRUSA-N 455.946 2.728 0 40 JFAB CCOc1cc(C(=O)N2CC(=O)N(CCc3ccccc3)C(=O)C2)cc(OCC)c1OCC 72331219 DICVEIGPXSKNKN-UHFFFAOYSA-N 454.523 2.936 0 40 JFAB CCOC(=O)c1ccc(N2C(=O)C[C@H](c3c(C)nn(-c4nc5ccccc5[nH]4)c3O)C2=O)cc1 100069086 JNGOOFDWQZPDOP-MRXNPFEDSA-N 459.462 2.986 0 40 JFAB O=S(=O)(c1ccccc1)[C@H]1[C@@H]2C=C[C@](CO[C@@H]3CCCCO3)(O2)[C@@H]1S(=O)(=O)c1ccccc1 104816422 OFBFJNHQORNRNK-OEYYQIPYSA-N 490.599 2.922 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 223029595 XIUROBGBRKHHGQ-HXUWFJFHSA-N 466.003 2.968 0 40 JFAB O=C(O)c1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)c1 223153825 LAOLNQXPGADXLW-XZOQPEGZSA-N 477.590 2.875 0 40 JFAB COc1cccc(-c2noc(CN(C)C(=O)CCCN(c3ccccc3OC)S(C)(=O)=O)n2)c1 223302181 WMCBZXDQHJKMNZ-UHFFFAOYSA-N 488.566 2.959 0 40 JFAB O=C(NCc1ccc(CN2CCOCC2)cc1)c1ccc(CS(=O)(=O)N2CCCCC2)cc1 224576619 ULKWLFRFQXOPGH-UHFFFAOYSA-N 471.623 2.765 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 225025055 WJKHUYMGGJPERF-KRWDZBQOSA-N 479.574 2.544 0 40 JFAB O=C(NCCc1ccccc1)[C@@H]1CN(C(=O)CCN2C(=O)c3ccccc3C2=O)c2ccccc2O1 225874956 OTDWUCJBUXQWQJ-DEOSSOPVSA-N 483.524 2.826 0 40 JFAB CN(C[C@@]1(O)CCN(c2ccnc3cccnc23)C1)C(=O)COc1ccc(CN2CCCC2)cc1 257267006 MFNOPENBYFZNGU-MHZLTWQESA-N 475.593 2.704 0 40 JFAB CN(c1cccc(NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)c1)S(C)(=O)=O 409124236 AFKGTEJJCMXHOC-UHFFFAOYSA-N 480.395 2.794 0 40 JFAB CCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ncc(C)s3)n2C)cc1 409160472 QCZKCLHXTMLDSE-CQSZACIVSA-N 474.612 2.957 0 40 JFAB COc1ccccc1N(CC(=O)NCc1ccc2c(c1)OCO2)S(=O)(=O)c1ccccc1 409319131 AOHRXTDHAIJANO-UHFFFAOYSA-N 454.504 2.936 0 40 JFAB NS(=O)(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)cc1 409391681 OEKONWFEFIBJLG-GFCCVEGCSA-N 492.406 2.680 0 40 JFAB O=C(Cc1cnc(O)nc1O)N1CCC2(CCCCc3ccccc3OC[C@@H]3CCCN3C2=O)CC1 643557128 HKUODJRNKSEZHG-NRFANRHFSA-N 494.592 2.836 0 40 JFAB COc1cccc(-c2ccc3c(c2)NC(=O)CN2CCN(C(=O)c4cc(C)nn4C)C[C@@H]2CO3)c1 1772594699 LWMJHXPULBAUCC-HXUWFJFHSA-N 475.549 2.562 0 40 JFAB Cc1cc(C(=O)COC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)c(C)n1C[C@H]1CCCO1 2619448 LGVMUYONAUFDHV-GOSISDBHSA-N 482.986 2.984 0 40 JFAB O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1F)NN1C(=O)NC2(CCCCC2)C1=O 3420562 MIQXWYAGKRDOSS-UHFFFAOYSA-N 495.540 2.846 0 40 JFAB O=C(CSc1ncnc2c1nnn2Cc1ccccc1F)N1CCN(c2ccccc2)CC1 4056938 ZLQJGQJKHNBZBN-UHFFFAOYSA-N 463.542 2.850 0 40 JFAB CCC(C)(C)NC(=O)[C@@H](c1ccc(O)cc1)N(Cc1cccnc1)C(=O)c1snc(C(N)=O)c1N 6077430 HNHIGYHYXBBMBA-LJQANCHMSA-N 496.593 2.613 0 40 JFAB Cc1cc(C)n2nc(SCC(=O)NCCN3C(=O)S/C(=C\c4ccccc4F)C3=O)nc2n1 8621748 PRJRNNJYFCMIJU-YBEGLDIGSA-N 486.554 2.825 0 40 JFAB Cc1cccc(C)c1NC(=O)CNC(=O)CCNS(=O)(=O)c1ccccc1C(F)(F)F 8707540 QCSFMZOXMAZCHW-UHFFFAOYSA-N 457.474 2.746 0 40 JFAB COc1ccc(S(=O)(=O)NC[C@H](c2cccnc2)S(=O)(=O)c2ccc(OC)cc2)cc1 9006418 YJPMKOGMIJNTBD-OAQYLSRUSA-N 462.549 2.592 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)N(Cc2ccco2)S(=O)(=O)c2ccccc2F)cc1 9127476 HFNHYDBDTAXYTN-UHFFFAOYSA-N 452.485 2.957 0 40 JFAB O=C(c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1)N1CCN(c2ccccc2)CC1 9468490 VOFDYJGYOFJTHX-UHFFFAOYSA-N 479.558 2.856 0 40 JFAB CCCCN(C(=O)COC(=O)c1cc2c(s1)CC[C@H](C)C2)c1c(N)n(CCC)c(=O)[nH]c1=O 9584781 ALYOOGOLPQTRBY-AWEZNQCLSA-N 476.599 2.705 0 40 JFAB COc1cccc(-n2c(-c3ccccc3)cn3c4c(=O)n([C@@H](C)C(C)=O)c(=O)n(C)c4nc23)c1 9713312 HHORVDZRKGQEPP-HNNXBMFYSA-N 457.490 2.964 0 40 JFAB O=C(Cn1c(=O)c(F)cn([C@@H]2CCCO2)c1=O)N(CCc1ccccc1)Cc1ccccc1 9762614 PFNFNVGYDSBUJO-QHCPKHFHSA-N 451.498 2.730 0 40 JFAB CCOC(=O)C1=C(COC(=O)c2ccccc2C(=O)N(C)c2ccccc2)NC(=O)N[C@@H]1C 9951443 BNCQGKXZACIQDH-OAHLLOKOSA-N 451.479 2.639 0 40 JFAB CCOC(=O)c1oc2ccc(Br)cc2c1Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C 9963448 LWRWBSPKCFUQJH-UHFFFAOYSA-N 495.717 2.821 0 40 JFAB COC(=O)C1=C(C(=O)c2ccc(Cl)cc2)[C@@H](c2ccc(OC)c(OC)c2)n2nnnc2N1 10231951 MTPLRDJWWDCMBS-GOSISDBHSA-N 455.858 2.669 0 40 JFAB COc1cc2ncn(CCCC(=O)N[C@@H](C)c3ccc(-n4cncn4)cc3)c(=O)c2cc1OC 10759108 DAOGPFUJSALZER-INIZCTEOSA-N 462.510 2.652 0 40 JFAB COc1ccc(CC(=O)Nc2cc3c(cc2Cl)OCCCO3)cc1S(=O)(=O)N1CCOCC1 11004301 GINMROWPTKWWIO-UHFFFAOYSA-N 496.969 2.712 0 40 JFAB COc1ccc(-c2cc(COC(=O)CCNS(=O)(=O)c3ccc4c(c3)OCCO4)on2)cc1 11371155 PTFQGCNJZAXGFG-UHFFFAOYSA-N 474.491 2.533 0 40 JFAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)NN1C(=O)NC2(CCCCC2)C1=O 11444509 QJNXPSRCFAVQHM-UHFFFAOYSA-N 478.864 2.885 0 40 JFAB COc1ccc(NS(=O)(=O)c2c(C)cc(N3C(=O)CCS3(=O)=O)cc2C)cc1Cl 11904791 HZGHJSYUEYXJTR-UHFFFAOYSA-N 458.945 2.833 0 40 JFAB O=C(CSc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12)NC(=O)c1ccco1 12469636 RMEHIFVEIBAKOH-UHFFFAOYSA-N 459.487 2.734 0 40 JFAB Cn1ccnc1[C@H](NC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)c1ccccc1F 12604197 MJBLOGQEQUVULU-OYHNWAKOSA-N 450.470 2.589 0 40 JFAB Cc1csc(CC(=O)N2CCN(Cc3nc4scc(-c5ccco5)c4c(=O)[nH]3)CC2)n1 12619011 HFGSKFCGRZHGMI-UHFFFAOYSA-N 455.565 2.896 0 40 JFAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)O[C@@H](C)C(=O)NC3CCCC3)c12 12785598 PBZMZHVHERQKTE-WMLDXEAASA-N 474.583 2.581 0 40 JFAB CCOC(=O)c1[nH]c(CN2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)c(C(=O)OCC)c1C 13060685 BMURAKUJZWPNCW-UHFFFAOYSA-N 491.610 2.800 0 40 JFAB CCOc1ccc(CN(C)[C@H](C)C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1 13075228 KYELEWHWPMMJAA-LJQANCHMSA-N 475.611 2.874 0 40 JFAB COc1ccccc1NC(=O)N1CCC(NC(=O)[C@H](Cc2cccc(C)c2)NC(C)=O)CC1 13085000 YNKXTIZOZJXLOK-QFIPXVFZSA-N 452.555 2.864 0 40 JFAB CSc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc4c(c3)n(C)c(=O)n4C)CC2)cc1 13847397 OAULLOWPDSJNHG-UHFFFAOYSA-N 474.608 2.638 0 40 JFAB CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N[C@@H]2CCSc3ccc(F)cc32)c1 15199957 WXRTZRNDAYWWEX-LJQANCHMSA-N 479.599 2.880 0 40 JFAB O=C1[C@@H]2C=C[C@H](n3nc(O)n(Cc4ccccc4)c3=O)C[C@H]2C(=O)N1c1ccc(Cl)cc1 16481007 AFCVDCIHRMMUOC-IPMKNSEASA-N 450.882 2.759 0 40 JFAB COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1OC 16959879 UBGBRNOKDWCMRC-UHFFFAOYSA-N 478.480 2.596 0 40 JFAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)Cn3cnc4ccccc4c3=O)cc2)C1 18223381 SKYXEGBROSJVLT-CALCHBBNSA-N 454.552 2.702 0 40 JFAB COc1cc2c(cc1OC)CN(C(=O)COC(=O)C1CCN(C(=O)c3ccc(F)cc3)CC1)CC2 18976782 YTBXVLXQXRYUAX-UHFFFAOYSA-N 484.524 2.823 0 40 JFAB CCN(CC(=O)N1CCN(C/C=C/c2ccccc2)CC1)S(=O)(=O)c1ccc(OC)c(C)c1 19929956 IQVPQSKOKCKXCV-DHZHZOJOSA-N 471.623 2.872 0 40 JFAB CC1(C)Cc2c(c(N3CCCC3)nc3sc4c(N5CCN(CCO)CC5)ncnc4c23)CO1 20392706 RNXVIGKEBHAFIY-UHFFFAOYSA-N 468.627 2.805 0 40 JFAB CN(C)S(=O)(=O)N(CC(=O)Nc1ccc(I)cc1)c1ccccc1F 20493611 NKMJKCQUTILNOI-UHFFFAOYSA-N 477.299 2.682 0 40 JFAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCOCC2)c2cccc(Br)c2)cc1 22276224 JWEZWUWGCPFXRG-UHFFFAOYSA-N 453.358 2.812 0 40 JFAB CCOc1ccc(-c2noc(Cn3c(=O)n(C[C@@H]4CCCO4)c(=O)c4ccccc43)n2)cc1OC 23126724 AMMYDKAZBITQJD-KRWDZBQOSA-N 478.505 2.848 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCN(c3cnn(-c4nc5ccccc5[nH]4)c(=O)c3Cl)CC2)cc1 23957014 OQWFSAUMEFVBIP-UHFFFAOYSA-N 498.996 2.972 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N(C)C[C@H]3COc4ccccc4O3)C2)s1 24663423 BJANOZPSOXOKSU-IRXDYDNUSA-N 450.582 2.756 0 40 JFAB COC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)CN1C(=O)N[C@](C)(c2ccc(C)cc2)C1=O)CC3 25451880 OUWBWGQLKRZWKY-AREMUKBSSA-N 474.517 2.615 0 40 JFAB COc1ccccc1N1CCN(C(=O)Cc2ccc(S(=O)(=O)N3CCCCC3)s2)CC1 26992699 KEUCHSNDDJKJMG-UHFFFAOYSA-N 463.625 2.823 0 40 JFAB COc1cc(OC)c(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc3c(c2)OCCO3)cc1Cl 32994314 PIADMPBDFNKCCR-MRXNPFEDSA-N 482.942 2.920 0 40 JFAB COC(=O)c1ccc2c(=O)n(-c3cccc(OC)c3)c(N3CCN(c4ccccn4)CC3)nc2c1 33300526 LEHRTIWWWCIMMD-UHFFFAOYSA-N 471.517 2.903 0 40 JFAB Cc1ccc(-c2ccc3nnc(CCC(=O)N4CCN(C(=O)c5ccco5)CC4)n3n2)cc1C 33309507 VBBJTTVUGBBQGR-UHFFFAOYSA-N 458.522 2.918 0 40 JFAB COc1cccc(NC(=O)[C@H](c2ccccc2)N2CCN(S(=O)(=O)c3c(C)noc3C)CC2)c1 35344220 VRDIBHRQVVJKKS-QFIPXVFZSA-N 484.578 2.986 0 40 JFAB Cc1cc(CN2C(=O)c3ccccc3C2=O)cc(C(=O)N2CCN(C(=O)N3CCCCC3)CC2)c1O 40040442 MVPKOPMZHQGEKG-UHFFFAOYSA-N 490.560 2.861 0 40 JFAB COc1cc(NC(=O)C(=O)N[C@@H](C)CCc2ccccc2)ccc1N1CCCCS1(=O)=O 40288558 XRYJNNOCOOSPBT-KRWDZBQOSA-N 459.568 2.701 0 40 JFAB Cc1ccc(S(=O)(=O)Cn2nnnc2[C@@H](C(C)C)N2CCN(c3ccccc3)CC2)cc1 57671740 QUGHTILCABXQAP-JOCHJYFZSA-N 454.600 2.932 0 40 JFAB CCc1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccccc3Br)C2)cc1S(N)(=O)=O 58024483 LYDGZLAVALQCNU-CYBMUJFWSA-N 466.357 2.651 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)N(CC(F)(F)F)C3CC3)CC2=O)cc1 58247913 CTSMNKCGOYQJCF-AWEZNQCLSA-N 461.506 2.623 0 40 JFAB COc1ccc(NC(=O)Cc2c(C)nc(-c3ccccn3)[nH]c2=O)cc1S(=O)(=O)N1CCCCC1 70017496 MYEPSKSFVGPGNZ-UHFFFAOYSA-N 497.577 2.505 0 40 JFAB CN(C)S(=O)(=O)c1cccc(COC(=O)[C@H]2CSCN2C(=O)/C=C/c2ccccc2)c1 97124172 NSIHQJGGPFEFMU-YVNCXZRQSA-N 460.577 2.595 0 40 JFAB C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)NCC[C@](O)(c2nccn2C)C(F)(F)F)cc1 107090191 YKHGJHHMFAIDPP-YWZLYKJASA-N 488.532 2.553 0 40 JFAB CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 224902547 NPYPGENECBIERE-ZRBLBEILSA-N 483.609 2.916 0 40 JFAB CN1CCN(C(=O)CC2(COc3ccc(Cl)cc3)CCN(C(=O)c3cc[nH]n3)CC2)CC1 257199850 ABAUBTBHBORTQI-UHFFFAOYSA-N 459.978 2.529 0 40 JFAB O=C(C[C@H]1CN(C(=O)C2CCOCC2)CC[C@@H]1Oc1ccc(Cl)cc1)N1CCOCC1 257320790 VYRCQLUJUJDCPV-RXVVDRJESA-N 450.963 2.611 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3O)c(=O)n2[C@H]1c1ccc(OCC)cc1 408975448 KKYHIYAXLRMRAV-PZHBDVNGSA-N 464.543 2.903 0 40 JFAB CC(C)C[C@@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)CCCCN)CC(=O)N1 643556170 GOIPDLMCIRTYSH-LJQANCHMSA-N 481.037 2.731 0 40 JFAB Cn1nc2c(c1C(=O)NCc1ccccc1)C[C@@H](CNC(=O)c1ccc3c(ccn3C)c1)OC2 1614940531 DHOUZCAMJHLYDJ-FQEVSTJZSA-N 457.534 2.713 0 40 JFAB Cc1cc(O)c2c(C)c(CC(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)c(=O)oc2c1 2129336 BXYVUWUDWGNRHN-GOSISDBHSA-N 450.447 2.657 0 40 JFAB biogenic COc1ccc(CNc2nc3c(c(=O)n(Cc4ccc(Br)cc4)c(=O)n3C)n2C)cc1 2361845 XKELOXGKCHGZFZ-UHFFFAOYSA-N 484.354 2.865 0 40 JFAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1F)N[C@@H]1CCS(=O)(=O)C1 3531077 PTZUIBNDIPTQLG-OAHLLOKOSA-N 464.519 2.608 0 40 JFAB Cc1ccc(Cn2nnc3c(=O)[nH]c(C4CCN(S(=O)(=O)c5ccc(C)cc5)CC4)nc32)cc1 6161772 GGYRJRGVNDSQTJ-UHFFFAOYSA-N 478.578 2.748 0 40 JFAB Cc1ccccc1-n1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)N1CCOCC1 6577963 BERNARASBWDVEW-UHFFFAOYSA-N 481.603 2.951 0 40 JFAB C[C@@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)C1=O 8894289 WTTQZPVAJJTBFJ-IBVKSMDESA-N 491.569 2.827 0 40 JFAB CCn1cnc2c1c(=O)n(CC(=O)N[C@@H]1CCSc3ccc(F)cc31)c(=O)n2Cc1ccccc1 9338262 JKMRCQXOFCNERS-LJQANCHMSA-N 493.564 2.920 0 40 JFAB COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2CCO[C@H]3c2coc3ccccc3c2=O)cc1 9348078 MLGRVDIIIYVYIE-VWLOTQADSA-N 485.496 2.940 0 40 JFAB Cc1nc(-c2ccc(F)cc2)c(CC(=O)N(C[C@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)s1 9349437 PKWIVILWCJVSOK-ZWKOTPCHSA-N 452.573 2.995 0 40 JFAB O=C(Nc1nnc(-c2ccc3c(c2)CCCC3)o1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 9427907 DWSIJTMKDKTZQD-UHFFFAOYSA-N 468.535 2.889 0 40 JFAB O=C(c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1)N1CCN(c2ccc(F)cc2)CC1 9466581 GHZZESYKWCBRJB-UHFFFAOYSA-N 495.536 2.759 0 40 JFAB CCOc1ccc(S(=O)(=O)NCCC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)cc1 9479959 ZFLQZADOPCSKCI-UHFFFAOYSA-N 459.568 2.631 0 40 JFAB O=C([C@H]1CN(C(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)c2ccccc2O1)N1CCOCC1 9579879 LWGUWISTJRIEOO-XMMPIXPASA-N 496.523 2.652 0 40 JFAB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1 9638032 RYDOVXGNIKWAFD-UHFFFAOYSA-N 492.513 2.725 0 40 JFAB Cc1nc(C(=O)N2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)nn1-c1ccc(F)cc1 9690363 MPCFONQCRJHWNV-UHFFFAOYSA-N 493.930 2.877 0 40 JFAB O=C(Nc1ccccc1C(=O)NC[C@@H]1CCCO1)c1cccc(S(=O)(=O)N2CCCC2)c1 9783106 UEYRLOIOHDTMCD-SFHVURJKSA-N 457.552 2.632 0 40 JFAB CCOC(=O)c1ccc(-n2c(C)cn3c4c(=O)n(Cc5ccccc5F)c(=O)n(C)c4nc23)cc1 9829431 AGAGZTZKGWFJSI-UHFFFAOYSA-N 475.480 2.811 0 40 JFAB Cc1ccc(C)c(OCCC(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c1 10552609 BMCZZTBYDNDNLF-UHFFFAOYSA-N 490.578 2.584 0 40 JFAB C[C@H](OC(=O)c1cc(I)ccc1O)C(=O)NCc1ccc2c(c1)OCO2 10590726 KSSCDXXYYJILMM-JTQLQIEISA-N 469.231 2.587 0 40 JFAB COc1ccc(OCC(=O)Nc2cc(C)nn2-c2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)cc1 12444282 UPFDLRFLQQSLHD-UHFFFAOYSA-N 471.477 2.629 0 40 JFAB Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC[C@@H]2CCCO2)c2cccs2)c1 12711216 YUIGKMMJXLAFOB-KXBFYZLASA-N 499.618 2.877 0 40 JFAB O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)Nc1ccc2ccccc2c1 13030299 NEWCYGMFSPCHOL-UHFFFAOYSA-N 481.574 2.946 0 40 JFAB CCOC(=O)C1=C(CSc2nnc(-c3cccnc3)n2Cc2ccccc2)NC(=O)N[C@H]1C 13101115 MOGWFOFCZLBSEH-HNNXBMFYSA-N 464.551 2.999 0 40 JFAB CCN(C(=O)CNc1ccccc1N1CCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 13117913 SFUUSRPZFKUVRS-UHFFFAOYSA-N 476.581 2.622 0 40 JFAB COc1ccc(NS(=O)(=O)c2ccc3oc(S[C@@H](C)C(=O)N4CCNC4=O)nc3c2)cc1 13128358 USJHNXHEIDOCIS-LBPRGKRZSA-N 476.536 2.670 0 40 JFAB COc1ccccc1N1CCN(C(=O)[C@H]2CCCN(c3nc(Cl)nc4[nH]cnc34)C2)CC1 13551314 GCXCYSKPYBXZTO-HNNXBMFYSA-N 455.950 2.580 0 40 JFAB O=S(=O)(c1ccc2c(c1)OCCO2)c1nc(-c2ccccc2)oc1NCCN1CCOCC1 13724024 KVFRJXCSLDNSJH-UHFFFAOYSA-N 471.535 2.690 0 40 JFAB Cc1oc2cc3oc(=O)c(CC(=O)N[C@H]4CS(=O)(=O)C[C@H]4O)c(C)c3cc2c1-c1ccccc1 13730539 LIMBCRQBGYLHSX-VQTJNVASSA-N 481.526 2.640 0 40 JFAB CCOC(=O)c1ccc(S(=O)(=O)N2CCN(c3ccc(N)cc3C(F)(F)F)CC2)cc1 15307143 ZOQOYLOHNZJFNI-UHFFFAOYSA-N 457.474 2.975 0 40 JFAB O=C(NC[C@H]1CCCO1)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1 15638438 WLRINWSHCPURTE-QGZVFWFLSA-N 477.608 2.696 0 40 JFAB COC(=O)c1ccc(CON2C(=O)C(=O)N(OCc3ccc(C(=O)OC)cc3)[C@@H]3CCCC[C@@H]32)cc1 16034771 WYHNBLYSOKTSLL-SZPZYZBQSA-N 496.516 2.805 0 40 JFAB CCN(CC)C(=O)CSc1nnc(S[C@@H](C(=O)N2CCCCC2)c2ccccc2)n1N 19298132 QFBSNYYFPKILKY-GOSISDBHSA-N 462.645 2.798 0 40 JFAB COC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CCN1S(=O)(=O)c1ccc(OC)c(NC(C)=O)c1 19683776 RIRQBYVYJSDVFA-LJQANCHMSA-N 492.550 2.522 0 40 JFAB Cc1ccc(N(Cc2nnc(SCC(=O)N3[C@@H](C)CCC[C@H]3C)n2C)S(C)(=O)=O)cc1 19925962 CFNMNUYBKCKXFF-CALCHBBNSA-N 465.645 2.971 0 40 JFAB O=C(CCn1c(=O)c2ccccc2n(CC(=O)Nc2cccc(Cl)c2)c1=O)NCc1ccco1 20152739 UAUQAQSPQZIQMW-UHFFFAOYSA-N 480.908 2.755 0 40 JFAB CCOC(=O)[C@H]1C(=O)N(CCOC)c2nc3ccccc3n2[C@@H]1c1cc(OC)c(OC)cc1OC 20802473 SPFVEYPNDKNLKE-FGZHOGPDSA-N 483.521 2.824 0 40 JFAB O=C(OCc1nnsc1Cl)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl 21605191 BLLNQNURXMAWBU-UHFFFAOYSA-N 472.759 2.876 0 40 JFAB COc1cc([C@@H](c2nnnn2C(C)(C)C)N2CCN(Cc3ccncc3)CC2)cc(OC)c1OC 22928729 BRVZBUKYASAXKF-QFIPXVFZSA-N 481.601 2.756 0 40 JFAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)cc(C)c2)C(=O)N2CCN(C)CC2)cc1 22996665 PFYUCWXDXIJICG-UHFFFAOYSA-N 458.584 2.609 0 40 JFAB Cn1cnnc1SCC(=O)Nc1cccc(C(=O)N[C@@H](c2ccccc2)c2nccn2C)c1 23775984 ITFPLXXWWYZPCL-FQEVSTJZSA-N 461.551 2.799 0 40 JFAB CCN1CCN(C(=O)c2nc(-c3ccc(F)cc3)cc3c2nc(C)n3[C@H]2CCS(=O)(=O)C2)CC1 32501626 LORIPDMLAZXXTD-IBGZPJMESA-N 485.585 2.683 0 40 JFAB NC(=O)c1ccc(NC(=O)Cn2c(=O)nc(-c3cccs3)c3nc(N4CCCC4)sc32)cc1 32615312 NLZCROYGNZSKQV-UHFFFAOYSA-N 480.575 2.919 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](C)Sc1nnc(NC[C@@H]2CCCO2)s1 40009979 RAGVOMKVWVQHGK-KBPBESRZSA-N 485.657 2.807 0 40 JFAB Cc1cccc(NC(=O)[C@@H]2CCCN(C(=O)c3ccc4c(c3)C[C@H](C)N4S(C)(=O)=O)C2)n1 40146996 MFGJMFZTRGUBCE-FUHWJXTLSA-N 456.568 2.592 0 40 JFAB CC(=O)c1cc2c(cc1NC(=O)Cn1c(=O)n(CCC(C)C)c(=O)c3sccc31)OCO2 57426698 ZEWDCZWRWGLTHY-UHFFFAOYSA-N 457.508 2.841 0 40 JFAB CCc1ccc([C@@H](C)NC(=O)COC(=O)c2sccc2S(=O)(=O)N2CCC(CO)CC2)cc1 62588281 WALYQKIAIRAMGD-MRXNPFEDSA-N 494.635 2.738 0 40 JFAB COCCN1C(=O)[C@H]2[C@@H](C1=O)[C@H](C(=O)C(C)(C)C)N1c3ccc(Br)cc3C=C[C@H]21 96318564 PUVVJEGYMVFOQC-BRSBDYLESA-N 461.356 2.896 0 40 JFAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 222631308 VFSFHVIJKISTJN-FQEVSTJZSA-N 493.601 2.932 0 40 JFAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O 224993213 OSJYAOYEWFOPKK-ZWKOTPCHSA-N 489.594 2.513 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1N1C(=O)CCC1=O 225260274 JVPVMTWBEQNVLS-UHFFFAOYSA-N 477.970 2.821 0 40 JFAB Cc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3[C@H]2[C@H]2C[C@H]3[C@@H]3C(=O)N([C@H](C)C(=O)O)C(=O)[C@@H]23)cc1 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ONFLQSLGBOHYCR-FQEVSTJZSA-N 476.537 2.645 0 40 JFAB Cn1cc(-c2ccc3c(c2)NC(=O)CN2CCN(C(=O)Nc4ccc(F)cc4)C[C@H]2CO3)cn1 1772594688 SRFNHHIDPGRLNM-FQEVSTJZSA-N 464.501 2.775 0 40 JFAB COCc1nc([C@H]2CC[C@@H](O)[C@H](NC(=O)Nc3cccc(OC)c3)C2)n(-c2cccnc2)n1 2332241679 VDSKEPCECPJPDG-CWFSZBLJSA-N 452.515 2.636 0 40 JFAB Cn1c(=O)c2c(nc(NCc3ccccc3)n2Cc2ccc(Br)cc2)n(C)c1=O 832599 RWUOITRBFGTBBX-UHFFFAOYSA-N 454.328 2.857 0 40 JFAB COc1ccc(NC(=O)C[C@@H]2C(=O)N(C)C(=S)N2Cc2ccc(N3CCCC3=O)cc2)cc1 2729280 PGGOHHGPROCWEH-HXUWFJFHSA-N 466.563 2.778 0 40 JFAB Cc1cc(C)cc(NC(=S)N[C@H]2CO[C@@H]3[C@@H](n4nnnc4Oc4cccc(N(C)C)c4)CO[C@H]23)c1 4147721 GJHHJTNBAFGUKD-FNAHDJPLSA-N 495.609 2.842 0 40 JFAB biogenic,in-vitro O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1Cc1ccccc1)N1CCCCC1)OCCO3 6446621 YKHFZQNZNHVKOJ-HSZRJFAPSA-N 458.522 2.909 0 40 JFAB CC(=O)N[C@@H](Cc1cc(C)ccc1C)C(=O)N1CCN(C(=O)Nc2ccc(C(C)=O)cc2)CC1 6551284 VMHJKRUTYXDXMP-DEOSSOPVSA-N 464.566 2.930 0 40 JFAB O=C(c1cnn(Cc2ccccc2)c1)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 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O=C(Cn1ccc2ccc(Br)cc21)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 20744737 SYLIUOBVFXGEON-NRFANRHFSA-N 484.350 2.915 0 40 JFAB CCS(=O)(=O)N(CC(=O)N[C@H](C)c1ccc(OC)c(OC)c1)c1ccc2c(c1)OCCO2 22526573 DGOPOCAFULSAOM-OAHLLOKOSA-N 464.540 2.509 0 40 JFAB CCn1c(N2CCN(C(=O)c3ccccc3Cl)CC2)nc2cc3c(cc2c1=O)OCCO3 28555665 DATUTZAWNKQRKT-UHFFFAOYSA-N 454.914 2.803 0 40 JFAB COc1ccc(OCc2noc(CN3CCN(CC(=O)Nc4ccc(C)cc4)CC3)n2)cc1 28638278 SQBGYPRCMHABKP-UHFFFAOYSA-N 451.527 2.722 0 40 JFAB C[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 30961446 RPYQXHJHPJNSIE-RNXZQOMOSA-N 494.057 2.894 0 40 JFAB C[C@@H](Sc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cn1)C(=O)NC(C)(C)C 32776279 JZFVKSOKOKKXKX-GOSISDBHSA-N 476.668 2.983 0 40 JFAB CCCN(C(=O)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1)[C@@H]1CCS(=O)(=O)C1 32967126 KRZHVRQCUYOQQX-HXUWFJFHSA-N 476.620 2.867 0 40 JFAB CCCCn1nc(C(=O)OCC(=O)c2cc(C)n(NC(=O)c3ccccc3)c2C)ccc1=O 39572001 IDTCONDNHQQZSN-UHFFFAOYSA-N 450.495 2.885 0 40 JFAB 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CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 225018250 APTYAZIQHOPWCU-IBGZPJMESA-N 475.611 2.713 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)N[C@H](C)COc1ccccc1C 225111742 ANKQONOQAUPFNB-LJQANCHMSA-N 476.595 2.541 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O 225199244 CQDJGEDHBCPLIK-MRXNPFEDSA-N 496.427 2.687 0 40 JFAB CCCn1c(=O)sc2cc(S(=O)(=O)Nc3cccc(N(C)S(C)(=O)=O)c3)ccc21 225725713 YQRRKYANDBLIRO-UHFFFAOYSA-N 455.583 2.670 0 40 JFAB CCN(CC(=O)N1C[C@H](C(=O)NCc2ccccc2)Oc2ccccc21)S(=O)(=O)c1ccccc1 260753533 ZKSAEAHCAQKRNJ-XMMPIXPASA-N 493.585 2.808 0 40 JFAB COc1ccc(S(=O)(=O)N(CC(=O)NCCCn2ccnc2)c2ccc(Cl)cc2)cc1OC 408629450 BKDREIQXOJXCQW-UHFFFAOYSA-N 492.985 2.956 0 40 JFAB O=C(COC(=O)CN1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)Nc1cc(C(F)(F)F)ccc1Cl 408661825 ONKRXLDXEAYPOF-DIRVTVSLSA-N 458.820 2.872 0 40 JFAB CN(Cc1ccccc1)C(=O)CNC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 614911234 MYPCNPABFLNCQS-QHCPKHFHSA-N 455.514 2.669 0 40 JFAB 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JFAB CS(=O)(=O)N1CCN(c2ccccc2NC(=O)COc2ccc(Br)cc2)CC1 9190268 MRSSAQNQKCRPOZ-UHFFFAOYSA-N 468.373 2.548 0 40 JFAB CCOc1ccc(-n2c(SCC(=O)NC(=O)NCCOC)nnc2-c2ccccc2OC)cc1 9283838 BVILSXRBWUJQCQ-UHFFFAOYSA-N 485.566 2.906 0 40 JFAB CC[C@H](C)c1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2O)cc1 9493916 GOVORNHZWDBHTP-HNNXBMFYSA-N 454.570 2.727 0 40 JFAB COc1ccc(NS(=O)(=O)c2ccc(OC)c(NC(=O)CNC(=O)c3ccc(OC)cc3)c2)cc1 9661847 XHWSDNRGFYHDOX-UHFFFAOYSA-N 499.545 2.882 0 40 JFAB CC(=O)NCc1ccc(C(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)o1 9703961 SBRNOPFCQHVMPZ-UHFFFAOYSA-N 462.524 2.520 0 40 JFAB COc1ccc(-n2nnnc2SCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc1 9727125 PISCENZTWHGOOV-GOSISDBHSA-N 453.524 2.898 0 40 JFAB O=C(NCC[C@@H]1CCCCN1S(=O)(=O)c1ccccc1)C(=O)Nc1ccc(F)cc1F 9743240 HPICNXSPVXMOKA-INIZCTEOSA-N 451.495 2.653 0 40 JFAB COc1cccc(NC(=O)C(=O)NCC[C@H]2CCCCN2S(=O)(=O)c2ccc(C)cc2)c1 9745118 XZIDTSPHPQHHDW-LJQANCHMSA-N 459.568 2.692 0 40 JFAB 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CCN1CCc2c(sc3c2c(=O)n(-c2ccc(Cl)cc2)c(=O)n3CCN2CCOCC2)C1 20518745 ABTSSOSBBBEAQQ-UHFFFAOYSA-N 475.014 2.578 0 40 JFAB O=C(NCCc1ccc(S(=O)(=O)N2CCCCC2)cc1)C(=O)Nc1cccc(Br)c1 22228909 PXRUUCAGVMDLGY-UHFFFAOYSA-N 494.411 2.921 0 40 JFAB Cc1ccc2c(c1)C(=O)C(=O)N2CN1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 23846684 RAXZHYAOZRPSLT-UHFFFAOYSA-N 463.925 2.503 0 40 JFAB CCc1ccccc1NC(=O)CN1CCN(C(=O)CCCn2c(=O)oc3ccccc32)CC1 35414026 OPWJNWZWXIQTDX-UHFFFAOYSA-N 450.539 2.720 0 40 JFAB Cc1cccc(-c2nn3c(=O)cc(CN4CCN(C(=O)COc5ccc(F)cc5)CC4)nc3s2)c1 35535436 PZXUJGQZJFULLW-UHFFFAOYSA-N 493.564 2.989 0 40 JFAB O=C(c1cnn2c(-c3ccc4c(c3)OCO4)ccnc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1 35933007 HOVTUUPUDYLWJS-UHFFFAOYSA-N 485.500 2.812 0 40 JFAB O=C(Cn1cc(C(=O)C(=O)N2CCCC2)c2ccccc21)NCc1ccc2c(c1)OCCCO2 64987112 ORBBWEDPBRLVAT-UHFFFAOYSA-N 461.518 2.924 0 40 JFAB C[C@H](N[C@@H](CCc1ccccc1)C(=O)OCCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O 67665039 GYDOVIHEZKMIJO-VJBMBRPKSA-N 452.551 2.827 0 40 JFAB in-vitro 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SEGNFOMGSUTTCP-UHFFFAOYSA-N 478.534 2.813 0 40 JFAB COc1cc([C@@H]2NC(=S)NC(C)=C2C(=O)N(C)C)ccc1OS(=O)(=O)c1cc(C)ccc1C 9561918 RVAZNRPRENYJKT-NRFANRHFSA-N 489.619 2.961 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1ccc(F)c2c1C(=O)C[C@@H]2C 9884655 JZWFTPGFHXLUQT-AWEZNQCLSA-N 492.525 2.563 0 40 JFAB COC(=O)[C@@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3cc(Cl)cc(Cl)c3O)c(=O)n12 12371931 LFMORCUBRZHHQC-VOHCPMBTSA-N 491.352 2.871 0 40 JFAB CCn1c(CN2C(=O)N[C@](CC)(c3ccccc3)C2=O)nc2cc(S(=O)(=O)N(C)C)ccc21 12519820 WVKBRPBTMNTNGM-HSZRJFAPSA-N 469.567 2.664 0 40 JFAB Cc1ccc(-c2nnn(CC(=O)N(CCO)[C@@H](C(=O)NC3CCCC3)c3ccc(Cl)cc3)n2)o1 12702280 IAKWCNSSDFNQPR-OAQYLSRUSA-N 486.960 2.516 0 40 JFAB COc1ccc(N(CCC(N)=O)S(=O)(=O)c2ccc(-n3ncc(Cl)c(Cl)c3=O)cc2)cc1 13009735 JVDWYNDCLFDDHI-UHFFFAOYSA-N 497.360 2.619 0 40 JFAB CCCc1cc(=O)[nH]c(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)n1 13120721 KFCQTEODNRYPLL-AWEZNQCLSA-N 450.586 2.626 0 40 JFAB O=C(COc1ccc(Cl)cc1S(=O)(=O)N1CCOCC1)NCc1ccccc1Cl 22249214 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O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12)Nc1ccc2c(c1)C(=O)N1CCC[C@H]1C(O)=N2 230155001 LVKLHBBWXAMICE-LSTDLKDCSA-N 457.556 2.557 0 40 JFAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N[C@H](CC)c1ccc(S(C)(=O)=O)cc1 260747005 ZGRKUFQHXNBCPL-RTWAWAEBSA-N 482.624 2.911 0 40 JFAB CCc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCCCOC)CC3=O)cc2)cc1 408615299 ONCVWFLEDAVETD-LJQANCHMSA-N 453.539 2.772 0 40 JFAB Cc1ccc(Cl)cc1N1CCN(C(=O)[C@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)CC1 408705081 XYYDLVLKIUFHBH-KRWDZBQOSA-N 494.013 2.923 0 40 JFAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)c2ccccc2OC)cc1 409315536 VXLKAVYZQATYIH-UHFFFAOYSA-N 484.530 2.944 0 40 JFAB O=C(C[C@@H](c1cc2c(cc1O)OCO2)c1coc2ccccc2c1=O)NCC(=O)Nc1nccs1 524731913 OZKFOFGIYHIAGR-AWEZNQCLSA-N 493.497 2.961 0 40 JFAB biogenic Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)N1CCC[C@H](c2nc3ccccc3o2)C1 585163700 WJUJDAYSKSRXFW-IRXDYDNUSA-N 478.596 2.569 0 40 JFAB CC(=O)N1CCN(CC2(O)CCN(c3cccc(C)c3)CC2)C[C@@](O)(COc2ccc(C)c(C)c2)C1 585284109 VAQHFKDDAAHSEB-LJAQVGFWSA-N 495.664 2.917 0 40 JFAB O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl)Nc1ccc(F)cc1 3320097 PUIZTWGACKHAFW-UHFFFAOYSA-N 491.324 2.949 0 40 JFAB Cc1nn(Cc2ccccc2)c(C)c1C(=O)OCC(=O)NC(=O)Nc1ccc2c(c1)OCCO2 3499804 QBEYNTILCJBXHY-UHFFFAOYSA-N 464.478 2.825 0 40 JFAB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(OCC(=O)O)c(Br)c2)C1=O 8400720 KNMFSOCFXTYMBG-MRACZJACSA-N 458.286 2.900 0 40 JFAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3[C@H]3C=CC=NN23)cc1OC 8738811 KQHPQMMPALRFHS-OTNPHJDUSA-N 465.893 2.954 0 40 JFAB CCCCN1C(=O)[C@@]2(c3ccccc31)c1c(oc3ccccc3c1=O)C(=O)N2[C@H]1CCS(=O)(=O)C1 8917255 FIVSLMYVHJSQJQ-YHAMSUFESA-N 492.553 2.826 0 40 JFAB COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)NN3CCN(C)CC3)n2)cc1 8964362 JYWHUEHICAMBLD-UHFFFAOYSA-N 455.506 2.932 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@@H](C)C(=O)Nc3ccc(Cl)cc3)C2)cc1 9134885 MABDMLVSRGTHMW-HOTGVXAUSA-N 479.986 2.893 0 40 JFAB CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(C)C(=S)N2CCc2ccc(OC)cc2)cc1 9299661 OJEMUCGCLCPHLS-HXUWFJFHSA-N 469.563 2.871 0 40 JFAB CCC(=O)NC1=NN(C(=O)CC)[C@@]2(S1)C(=O)N(C[C@H]1COc3ccccc3O1)c1ccccc12 9420827 QCRZEYOKGPPRRQ-OWJWWREXSA-N 480.546 2.809 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)OCC(=O)N[C@@H]3CCC[C@@H](C)[C@H]3C)c2)C[C@@H](C)O1 9439209 BYLRACUWOMCBFA-ZIKOTGLESA-N 466.600 2.582 0 40 JFAB C[C@H](OC(=O)CCCNC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(F)cc1Cl 9787390 SGIVQMOEPIAIGM-LBPRGKRZSA-N 467.906 2.868 0 40 JFAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 9866065 FJSCPQGIDASNGG-UHFFFAOYSA-N 486.569 2.638 0 40 JFAB CCOc1ccc(-n2nnc3c(N4CCN(S(=O)(=O)c5ccc(CC)s5)CC4)ncnc32)cc1 10256555 QURLPRNYKKCPKS-UHFFFAOYSA-N 499.622 2.744 0 40 JFAB COc1ccc(Cl)cc1C(=O)N1CCN(c2ncnc3c2nnn3-c2ccc(F)cc2)CC1 11665837 GOEYRBRAOKRMTA-UHFFFAOYSA-N 467.892 2.974 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N(C)Cc3ccccc3Br)CC2)cc1 12882076 BRQHEFSDTRBKFP-UHFFFAOYSA-N 480.428 2.722 0 40 JFAB Cc1cccc(C)c1N(CC(=O)NCc1ccco1)C(=O)CNS(=O)(=O)c1ccc(F)cc1 13150950 VWMXASMYCANIJQ-UHFFFAOYSA-N 473.526 2.663 0 40 JFAB CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)CN1CCN(c2ccccn2)CC1 13713651 FDTJIXCNWPNHHM-UHFFFAOYSA-N 467.526 2.518 0 40 JFAB CCS(=O)(=O)N(CC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1ccc2c(c1)OCCO2 14397075 ITNFYJHAGPMRGY-UHFFFAOYSA-N 479.986 2.616 0 40 JFAB Cc1ccc(NC(=O)CN2C(=O)N[C@@]3(CCCC[C@@H]3C)C2=O)cc1S(=O)(=O)N1CCCCC1 14680123 GQRPKAMYDQZTHQ-GAJHUEQPSA-N 476.599 2.609 0 40 JFAB COc1ccc(NC(=O)Cc2c(F)c(F)c(F)c(F)c2F)cc1S(=O)(=O)N1CCOCC1 16226232 IFJCZKYPOONNQB-UHFFFAOYSA-N 480.411 2.593 0 40 JFAB COc1ccccc1N1C[C@H](C(=O)NCCNC(=O)c2ccc(Cl)cc2Cl)CC1=O 20716069 SBZIMDZWCRPYQX-CYBMUJFWSA-N 450.322 2.901 0 40 JFAB CCCOc1c(Br)cc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1OC 24751890 ZFTCNQHQBKVPGQ-UHFFFAOYSA-N 471.373 2.866 0 40 JFAB CCn1c(N2CCN(C(=O)c3ccc(OC(C)C)cc3)CC2)nc2cc3c(cc2c1=O)OCCO3 28555768 LQPBEZDRWIHVQN-UHFFFAOYSA-N 478.549 2.937 0 40 JFAB CCCNC(=O)c1ccccc1NC(=O)[C@@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1 30939592 YLGGHSGZUXKYHC-SFHVURJKSA-N 451.932 2.646 0 40 JFAB C[C@@]1(c2ccc(OC(F)F)cc2)NC(=O)N(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)C1=O 31635593 JVQJWJPWFVQUJF-QFIPXVFZSA-N 492.504 2.733 0 40 JFAB Cc1cc(NC(=O)[C@H](C)N2CCN(S(=O)(=O)c3ccc(Br)cc3Cl)CC2)on1 35278865 CDKAHQBDUAUTSX-LBPRGKRZSA-N 491.795 2.732 0 40 JFAB COC(=O)C1=C(CN2CCN(c3ccc(Cl)cc3)CC2)NC(=O)N[C@H]1c1ccc(OC)cc1 57478316 AGOGWCVFWZNCBM-QFIPXVFZSA-N 470.957 2.952 0 40 JFAB Cc1ccc(C)c(N2CCN(S(=O)(=O)c3nn(C)cc3C(=O)N(C)Cc3ccccc3)CC2)c1 67337409 VAOISDBQDICHPT-UHFFFAOYSA-N 481.622 2.820 0 40 JFAB Cc1ccc(NC(=O)c2nnn(CC(=O)NCc3ccc4c(c3)OCO4)c2C)c(Br)c1 71327476 WAGIOXCRDJFEFB-UHFFFAOYSA-N 486.326 2.955 0 40 JFAB O=C1Cc2cc(S(=O)(=O)Nc3ccccc3C(=O)Nc3ccc4c(c3)OCO4)ccc2N1 102604402 IVRZYGIBHSGOIC-UHFFFAOYSA-N 451.460 2.963 0 40 JFAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 223248731 AFPUELZQYKXIRR-HXUWFJFHSA-N 485.606 2.862 0 40 JFAB CCc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@@H](CC)C(=O)NC)S(C)(=O)=O)cc1 223394686 SSAALWGJBUNOMQ-QFIPXVFZSA-N 475.611 2.577 0 40 JFAB O=C(Nc1nnc(S(=O)(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)s1)c1ccccc1 224142800 AIPHSNLJKNSOST-OAHLLOKOSA-N 487.563 2.500 0 40 JFAB COc1cccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)[C@@H](C)C(=O)NCC(C)C)c1 224445385 OWTAPUKFVKVJOC-FQEVSTJZSA-N 489.638 2.814 0 40 JFAB O=C(c1cc2n(n1)CCCO2)N1CCC(N2CCN(c3ncccc3C(F)(F)F)CC2)CC1 252489865 KDBAEUXPRHAXNN-UHFFFAOYSA-N 464.492 2.506 0 40 JFAB Cc1cccc2cc(CN(CCCO)[C@@H](c3nnnn3C[C@H]3CCCO3)C(C)C)c(O)nc12 253500362 HCDYZFDGSMYCGW-IFMALSPDSA-N 454.575 2.996 0 40 JFAB C[C@@H]1C(=O)C[C@H](c2ccco2)N2C(=O)[C@@H]3[C@H](C(=O)NCCc4c[nH]c5ccccc45)[C@@H]4C=C[C@@]3(O4)[C@H]12 257361230 NQFKVZDAVZCBDX-SOUYIWTKSA-N 485.540 2.920 0 40 JFAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCN(c3ccccc3OC)CC2)cc1Cl 408618971 HFCHTAQDPWTDDJ-MRXNPFEDSA-N 482.002 2.763 0 40 JFAB COc1ccc(CC(=O)Oc2ccc(C(=O)COC(=O)[C@@H]3[C@H]4C[C@@H]5OC(=O)[C@@H]3[C@H]5C4)cc2)cc1 408652526 DFYFLLVAFOPRGM-HFXWTFOZSA-N 464.470 2.767 0 40 JFAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCCCOC(C)C)cc1OC 409390172 STNWMIVDFZYYSI-UHFFFAOYSA-N 478.611 2.869 0 40 JFAB COCC12CCCCN(C(=O)Cn3nc(C)nc3C)CCOc3ccccc3C(=O)N(CC1)CC2 643578903 KYGRFIONYYCQHL-UHFFFAOYSA-N 483.613 2.855 0 40 JFAB O=C(O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)N[C@@H](O)OCC1c2ccccc2-c2ccccc21 725326101 UBARYTURUUGTKH-UPVQGACJSA-N 485.514 2.559 0 40 JFAB O=C([C@H]1C[C@@H](NCc2ccc(F)cc2F)[C@H](c2cnc(-c3ccccc3)[nH]2)[C@@H]1O)N1CCOCC1 2332241827 OMVJMRGBHZUKGB-IVGWJTKZSA-N 482.531 2.837 0 40 JFAB COCCNC(=O)[C@H]1C[C@@H](NCc2ccc(F)cc2)[C@H](c2cnc(-c3ccccc3)[nH]2)[C@@H]1O 2332241895 DGMYNQPYIMIZQV-KKSHJYNMSA-N 452.530 2.601 0 40 JFAB O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)Nc1ccc2c(c1)OCO2 3426480 CRPYTJCGDCPECW-FQEVSTJZSA-N 472.453 2.805 0 40 JFAB COc1ccc(-c2nnn(CC(=O)N(c3cccc(O)c3)[C@@H](C)C(=O)NCCC(C)C)n2)cc1OC 6134364 DTVURYLUJOSUIE-KRWDZBQOSA-N 496.568 2.647 0 40 JFAB Cc1cccc(NC(=O)CNC(=O)CCNS(=O)(=O)c2cccc(C(F)(F)F)c2)c1C 8704608 NQYYMDKLNOGXSJ-UHFFFAOYSA-N 457.474 2.746 0 40 JFAB CC(=O)N1CCc2cc(C(=O)[C@@H](C)OC(=O)c3ccc4c(c3)SC3=NS(=O)(=O)CCN34)ccc21 8708304 KGIYZDQWQXVTGS-CYBMUJFWSA-N 499.570 2.635 0 40 JFAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)c1c(C)nn(-c2ccccc2)c1C 9144677 AJWJJKGLNIOSCM-UHFFFAOYSA-N 486.550 2.544 0 40 JFAB CCOc1ccc(N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)NC[C@H]4CCCO4)cc3)CC2=O)cc1 9191219 SNCICJXJOUHERS-LAUBAEHRSA-N 487.578 2.534 0 40 JFAB COCCNC(=O)NC(=O)CSc1nnc(-c2ccc(Br)o2)n1Cc1ccccc1 9283648 NOAKOLFGWCLAMN-UHFFFAOYSA-N 494.371 2.913 0 40 JFAB CCOC(=O)[C@@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3ccccc3Cl)c(=O)n12 9367763 GDVANGWYXBHSGF-ZBZZQJLTSA-N 454.935 2.903 0 40 JFAB O=C(NCCc1c[nH]c2ccccc12)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 9377061 BVLBQXGWAFISNH-UHFFFAOYSA-N 469.563 2.699 0 40 JFAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1ncc(Br)s1 9498802 WTIHELFIMHMMMS-UHFFFAOYSA-N 488.385 2.876 0 40 JFAB CCOCCn1c(=O)c2c(nc3n(-c4ccc(Br)cc4)c(C)c(C)n23)n(C)c1=O 9829500 CFDXANYIVLNYQS-UHFFFAOYSA-N 460.332 2.554 0 40 JFAB O=C(COC(=O)CNS(=O)(=O)c1cccc(Br)c1)Nc1ccccc1Cl 9883395 FCPOJHJCTIDMTC-UHFFFAOYSA-N 461.721 2.563 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N(Cc1cccs1)C[C@@H]1CCCO1 9908560 FOANJBRGAZMBIX-SFHVURJKSA-N 464.609 2.899 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(c4ccccc4)CC3)C2)cc1C 9974579 LVAHJQAQTDRLFH-HXUWFJFHSA-N 457.596 2.753 0 40 JFAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)o1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 11347974 KVZVFJLZSPTZQU-UHFFFAOYSA-N 499.574 2.970 0 40 JFAB CCOC(=O)C1=C(CSc2nc(C)cc3c2C(=O)OC3)NC(=O)N[C@H]1c1ccc2c(c1)OCO2 12412604 QYTUHELDGVSFSZ-IBGZPJMESA-N 483.502 2.753 0 40 JFAB O=C(Nc1cccc(C(F)(F)F)c1)N[C@@H]1[C@H]2CO[C@H](O2)[C@H](N2CCN(c3ccccc3)CC2)[C@H]1O 12489779 DFRFPOHCFVWDOW-CSEOROSGSA-N 492.498 2.502 0 40 JFAB biogenic,in-vitro C[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2)C1 12691272 ASBMUWMQVKMXJO-LJQANCHMSA-N 485.606 2.794 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(C)Cc3ccc(C(F)(F)F)cc3)CC2)cc1 12698804 ZCXRILVBDHAHQD-UHFFFAOYSA-N 469.529 2.979 0 40 JFAB O=C(NCc1ccc(OC(F)F)cc1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 12759003 LGANTWILTBKHQR-UHFFFAOYSA-N 482.505 2.776 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(C(=O)COc3cc(Cl)cc(Cl)c3)CC2)cc1OC 12759119 LWVHFLAOCHMARZ-UHFFFAOYSA-N 489.377 2.923 0 40 JFAB CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N(C)Cc1c(Cl)nc2sccn12 12771550 NZWJNPNQKAQPDO-QGZVFWFLSA-N 499.014 2.782 0 40 JFAB CCOC(=O)c1c(-c2ccco2)csc1NC(=O)CN1C(=O)c2ccccc2S1(=O)=O 12788429 SOKZWVCUNZQCTO-UHFFFAOYSA-N 460.489 2.968 0 40 JFAB COc1ccc(NC(=O)Cn2nc(C)c(S(=O)(=O)N3CCC(C)CC3)c2C)c(OC)c1 12926136 IVTFYDIEMBPCNH-UHFFFAOYSA-N 450.561 2.576 0 40 JFAB CCN(Cc1ccc2c(c1)OCCO2)C(=O)C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1 12990007 DFWJHPSIWDYMKC-UHFFFAOYSA-N 474.579 2.916 0 40 JFAB CCCCN(C(=O)CN1CCC[C@@H]1c1ccc2c(c1)OCCO2)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 13062897 HODCKZMRISSZCI-LJQANCHMSA-N 499.612 2.516 0 40 JFAB COc1ccc(C(=O)N(C)Cc2ccc3c(c2)OCCO3)cc1S(=O)(=O)NC1CCCC1 13128439 BDCPDXQROMTHQY-UHFFFAOYSA-N 460.552 2.960 0 40 JFAB COc1ccccc1[C@H](C)NC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 13130765 ROBGSHWIQJKUCK-KRWDZBQOSA-N 494.013 2.839 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)OCC(=O)N[C@H]2CCCc3ccccc32)cc1 13148247 WQTPUVAPKYBXDG-VXKWHMMOSA-N 456.564 2.885 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1ccccc1CN1CCCCC1 13164647 OSXJDHHAEDIGDB-UHFFFAOYSA-N 487.622 2.632 0 40 JFAB CCC[C@H](C(=O)NC[C@H]1CCCO1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1cccc(F)c1 13502833 SVAFHWMACRYMCS-IFMALSPDSA-N 491.585 2.601 0 40 JFAB COc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCc2ccco2)c2cc(C)ccc2C)cc1 13503050 NLNQRTHPXCFLEG-UHFFFAOYSA-N 485.562 2.533 0 40 JFAB CCn1c(SCC(=O)Nc2ccc(OC)cc2)nc(O)c([C@H]2NCCc3ccccc32)c1=O 13757788 UAUJHVJWLGHIHV-NRFANRHFSA-N 466.563 2.943 0 40 JFAB Cc1ccc(C(=O)CCC(=O)Nc2ccc(S(=O)(=O)NCCCN3CCOCC3)cc2)s1 14021372 GMPHUFJGYZGWQE-UHFFFAOYSA-N 479.624 2.659 0 40 JFAB CCOc1ccc(S(=O)(=O)N(Cc2nc(N)nc(N(C)C)n2)Cc2ccccc2Cl)cc1 14074873 VGDHHQLKDSCAJB-UHFFFAOYSA-N 476.990 2.963 0 40 JFAB CCCN(C(=O)Cc1ccc(Br)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 14580056 PEUGEPJHOXPHKP-UHFFFAOYSA-N 471.355 2.915 0 40 JFAB C[C@H]1CCCC[C@@H]1NC(=O)CSc1nnc(CN(c2ccccc2)S(C)(=O)=O)n1C 15019758 WZUWBTYWVMKMOM-RDJZCZTQSA-N 451.618 2.568 0 40 JFAB Nc1nc(SCC(=O)NCc2ccccc2Cl)[nH]c(=O)c1NC(=O)c1ccccc1F 15973805 XJFTWRIDCTXREB-UHFFFAOYSA-N 461.906 2.805 0 40 JFAB aggregator Cc1sc2nc(CN3CCN(C(=O)[C@H]4CCCN4C(=O)c4cccs4)CC3)[nH]c(=O)c2c1C 16680306 RATRJJDVIRCLAK-MRXNPFEDSA-N 485.635 2.612 0 40 JFAB COc1ccc(CNC(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)cc1OC 17298675 NPDWTUZAVIWUMW-UHFFFAOYSA-N 482.518 2.604 0 40 JFAB Cc1ccc(C)c(N(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)S(=O)(=O)N(C)C)c1 20244823 SNLBIRUKDAPKFF-UHFFFAOYSA-N 465.019 2.918 0 40 JFAB C[C@@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)Nc3cccc(S(N)(=O)=O)c3)c2C1 20753120 YBJPETSEUWWTJH-CQSZACIVSA-N 453.520 2.803 0 40 JFAB CCOC(=O)[C@@H]1C(=O)N(CCOC)c2nc3ccccc3n2[C@H]1c1ccc(O)c(OCC)c1 20802106 OVXJJMOCNKFMHC-SFTDATJTSA-N 453.495 2.902 0 40 JFAB O=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)N1CCN(Cc2ccc3c(c2)OCO3)CC1 23872984 UJKPPHKAWWHDIF-UHFFFAOYSA-N 480.590 2.869 0 40 JFAB O=C(N[C@H](CN1CCOCC1)c1ccccc1)c1cccc(S(=O)(=O)NCc2ccccc2)c1 23956411 IAKURPMXMNBDEV-RUZDIDTESA-N 479.602 2.968 0 40 JFAB COc1ccccc1C(=O)N[C@@H](C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)C(C)C 24747579 QWWUYXYZHNABBV-HSZRJFAPSA-N 453.539 2.523 0 40 JFAB CC(C)CCn1c(=O)c2sccc2n(CC(=O)N2CCN(c3ccccc3F)CC2)c1=O 57426678 HXGBBACFXRJVPX-UHFFFAOYSA-N 458.559 2.759 0 40 JFAB COc1ccc(C)cc1NC(=O)Cn1nc2cc(C)nc(N3CCc4ccccc4C3)n2c1=O 57505993 NULMVWAPNITAOA-UHFFFAOYSA-N 458.522 2.718 0 40 JFAB O=C(Nc1ccccc1)C1CCN(C(=O)CSc2nncn2CCc2ccccn2)CC1 69445080 VHHRKNSXFMBXOO-UHFFFAOYSA-N 450.568 2.885 0 40 JFAB Cc1cccc(NC(=O)[C@H]2CCCN(C(=O)CCCN(C)S(=O)(=O)c3ccc(F)cc3)C2)n1 70010769 QLKOBJYZQGDEKT-SFHVURJKSA-N 476.574 2.807 0 40 JFAB Cn1/c(=N\C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)sc2ccccc21 104992641 YHWWIVWCNUCENZ-XUTLUUPISA-N 451.957 2.655 0 40 JFAB CCC(=O)Nc1nnc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)s1 222740261 PYIHSTYIXSAMJS-UHFFFAOYSA-N 471.608 2.983 0 40 JFAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 223103756 FTSHXCJRNFFOMB-QZTJIDSGSA-N 493.601 2.932 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 223651996 NRVHPTKHROUABS-HXUWFJFHSA-N 459.612 2.931 0 40 JFAB CC(C)c1ccccc1OCCNC(=O)[C@H](C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 223774982 SSJJVURHWVSOAZ-KRWDZBQOSA-N 462.568 2.931 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 224021640 FGXYDMZPGMCIMW-IBGZPJMESA-N 475.611 2.631 0 40 JFAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 225363525 OPRDNPUHMQHJDE-QZTJIDSGSA-N 493.601 2.932 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 225424349 JPKNSFRXKYLIBQ-QGZVFWFLSA-N 471.554 2.908 0 40 JFAB CC(C)Sc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)s1 225882157 LCFZTLXOHNVOJN-UHFFFAOYSA-N 463.006 2.965 0 40 JFAB CN(Cc1ccccc1)C(=O)C[C@H]1CN(C(=O)CN2CCOCC2)CC[C@@H]1Oc1ccccc1 257214637 CMRYDPIGLRAVGX-ZCYQVOJMSA-N 465.594 2.663 0 40 JFAB CC(C)(C)c1ccc(CN2CCC[C@@H]3[C@H]2CCCCN3S(C)(=O)=O)c(OCC(N)=O)c1 257266667 MDZHFFANFFOAMM-WOJBJXKFSA-N 451.633 2.627 0 40 JFAB Cc1cc(C)n(CCOc2ccc(CNC[C@@]3(O)CCCN(c4cc(N(C)C)ncn4)C3)cc2)n1 257299305 RPMUDLGHXCXTTQ-SANMLTNESA-N 479.629 2.556 0 40 JFAB O=C(COc1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCN(c2ccccc2)CC1 408616779 AYSIPXZEAPNVNG-UHFFFAOYSA-N 457.596 2.979 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1C(=O)N1CCCCC1 408635922 JQEWILFAPLAXAA-UHFFFAOYSA-N 485.606 2.856 0 40 JFAB COc1cc2c(cc1S(=O)(=O)NCc1cn(-c3ccccc3)nc1C(C)C)OCC(=O)N2 1667982946 WGIWWDSYCCKXGH-UHFFFAOYSA-N 456.524 2.814 0 40 JFAB O=C1CC2(CCN(S(=O)(=O)c3ccccc3F)CC2)n2nccc2N1Cc1ccncc1 1772596509 NTISXMBYHUXTIZ-UHFFFAOYSA-N 455.515 2.534 0 40 JFAB Cc1c(CCC(=O)NCC(=O)NCC(=O)O)c(=O)oc2cc3occ(-c4ccccc4)c3cc12 2100521 NCKOMHLIYXBDNG-UHFFFAOYSA-N 462.458 2.764 0 40 JFAB biogenic CCOC(=O)c1cc(C(=O)OCC)c(=O)n(N(C)c2ncc(C(F)(F)F)cc2Cl)c1N 2569439 WJAWUCRJXVMYPB-UHFFFAOYSA-N 462.812 2.751 0 40 JFAB CC1CCN(S(=O)(=O)c2ccc3[nH]cc(C(=O)NC[C@H]4COc5ccccc5O4)c(=O)c3c2)CC1 6296557 HAYLLASFIRCHKN-KRWDZBQOSA-N 497.573 2.519 0 40 JFAB CN(C)c1ccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@@H](NC(=O)Nc5ccccc5)CO[C@H]34)n2)cc1 8254490 XLORQYAUQMFCPR-MYDTUXCISA-N 460.538 2.978 0 40 JFAB biogenic,in-vitro CCOC(=O)N1CCN(C(=O)COc2cccc3c2CCN(Cc2ccccc2C)C3=O)CC1 8684455 HADMFWLDYHHYEQ-UHFFFAOYSA-N 465.550 2.873 0 40 JFAB O=C(C1CCN(C(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)CC1)N1CCCCCC1 8727053 CXJZCXHAGNAQRT-NRFANRHFSA-N 465.591 2.620 0 40 JFAB CC(=O)NC1=NN(C(C)=O)[C@@]2(S1)C(=O)N(CCCOc1ccc(C)cc1)c1ccccc12 8843698 JDIAOENUEQFKEK-QHCPKHFHSA-N 452.536 2.966 0 40 JFAB O=C(CSc1nnc(Cc2cccs2)n1C1CC1)NN1C(=O)NC2(CCCCC2)C1=O 8985619 IMDUVLBYPNXZAV-UHFFFAOYSA-N 460.585 2.643 0 40 JFAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)Nc1ccccc1C(=O)NC1CC1 9011636 MWENWAQLHYFKFJ-UHFFFAOYSA-N 487.468 2.764 0 40 JFAB CCOCCCn1c(-c2ccc(OCC)c(Cl)c2)cn2c3c(=O)n(C)c(=O)n(C)c3nc12 9015187 UMHLISVOBWWZMO-UHFFFAOYSA-N 459.934 2.832 0 40 JFAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)NCc3ccc4c(c3)OCO4)c12 9487008 MCRNYNCZFCKTFX-MRXNPFEDSA-N 468.535 2.635 0 40 JFAB O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 9587997 UOLIDCFEZFBLSP-UHFFFAOYSA-N 483.949 2.649 0 40 JFAB O=C(OCC(=O)N1CCOCC1)c1ccc2c(c1)C(=O)N(c1ccc(Cl)c(Cl)c1)C2=O 9612634 RMLWNAYHCTXXAW-UHFFFAOYSA-N 463.273 2.810 0 40 JFAB O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)OCc1ccc(Cl)cc1 9637005 AAXKXXUIHNVJLH-UHFFFAOYSA-N 450.944 2.697 0 40 JFAB CC1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC1 9673278 KBQKCQBPBLMYRB-HCPAQRILSA-N 471.623 2.547 0 40 JFAB O=C(C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)N1CCc2ccccc2C1 9765220 MKJNJMKMTIIMJB-UHFFFAOYSA-N 456.564 2.834 0 40 JFAB COc1ccc(-n2nnc3c(N4CCN(C(=O)CCCc5ccccc5)CC4)ncnc32)cc1 9850341 ZJDJKFNPMUAJSX-UHFFFAOYSA-N 457.538 2.891 0 40 JFAB O=C(C(=O)N1CCN(c2ccc(F)cc2)CC1)c1cn(CC(=O)N2CCCC2)c2ccccc12 10256999 CWNSNVCCMXNLLZ-UHFFFAOYSA-N 462.525 2.934 0 40 JFAB CC(=O)Nc1cccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1 10585304 ZQIITTOMIDUQNH-HNNXBMFYSA-N 459.524 2.614 0 40 JFAB CCOC(=O)c1s/c(=N\C(=O)c2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)n(C)c1C 12140085 XXWSGHVCATXGKX-NAJQJYEQSA-N 465.597 2.733 0 40 JFAB COc1cccc(NC(=O)N[C@@H]2[C@H]3CO[C@H](O3)[C@H](N3CCC(Cc4ccccc4)CC3)[C@H]2O)c1 12483533 NVAFUFYKPZRWCK-UUFXTFJOSA-N 467.566 2.625 0 40 JFAB biogenic,in-vitro CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N[C@@H](c2ccccc2F)c2nccn2C)cc1 12548303 SPROVSHTKQFGGN-FQEVSTJZSA-N 480.587 2.658 0 40 JFAB CCc1nn2c(=O)cc(CSc3nnc(N4CCOCC4)n3-c3cccc(C)c3)nc2s1 12593413 ZNQLGSWESXEPQH-UHFFFAOYSA-N 469.596 2.731 0 40 JFAB CCOC(=O)c1sc(NC(=O)CN2CCC(C(=O)OCC)CC2)c(C(=O)OCC)c1C 12620200 VIUQOEDFCZMNPF-UHFFFAOYSA-N 454.545 2.624 0 40 JFAB CNS(=O)(=O)Cc1ccccc1CNC(=O)Cc1csc(-c2ccc(OC)c(OC)c2)n1 12844566 QXEXOZPIGYSVQH-UHFFFAOYSA-N 475.592 2.735 0 40 JFAB Cc1ccc(NC(=O)CN(C)[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 12850968 IYGYBPNBMMRLCY-GOSISDBHSA-N 458.584 2.677 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCC3(N4CCOCC4)CCCCC3)CC2)cc1 12922200 IIRONHCJYFPLNE-UHFFFAOYSA-N 493.670 2.637 0 40 JFAB CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)c2cc(=O)[nH]c3ccccc23)c(=O)[nH]c1=O 12928351 INRUOSDWBAFMEC-UHFFFAOYSA-N 489.532 2.616 0 40 JFAB CN(CCOc1ccc(Cl)cc1)Cn1nc(CCC(N)=O)n(C[C@@H]2CCCO2)c1=S 12944564 DQTDEWUOORHVGM-KRWDZBQOSA-N 453.996 2.633 0 40 JFAB O=C(COC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)Nc1ccc2c(c1)OCO2 13129608 NAYMTOMRTSMAPO-UHFFFAOYSA-N 480.926 2.651 0 40 JFAB NC(=O)N[C@@H](CC(=O)OCC(=O)NC(=O)NCc1ccco1)c1cccc(Oc2ccccc2)c1 13130541 NMMYSRPMWWXTKG-FQEVSTJZSA-N 480.477 2.741 0 40 JFAB COCCNC(=O)[C@@H](c1ccccc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(OC)cc1 13508710 HGRCNVHVRNPMCR-RUZDIDTESA-N 473.533 2.977 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCC(=O)Nc3cccc(Cl)c3)CC2)cc1 13592943 OGRBJRNRVFVPAX-UHFFFAOYSA-N 479.986 2.894 0 40 JFAB C[C@@H]1CS(=O)(=O)N(c2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c(Cl)c2)C1=O 15858347 BQHPBVMICYJLHW-CQSZACIVSA-N 465.934 2.754 0 40 JFAB Cc1ccc(-n2nnc3c(N4CCN(S(=O)(=O)c5c(C)cc(C)cc5C)CC4)ncnc32)cc1 15884119 BPRBZZQFRZNXPU-UHFFFAOYSA-N 477.594 2.955 0 40 JFAB COCCn1nnnc1[C@@H](c1ccc(OC)c(OC)c1)N1CCN(c2nc3ccccc3s2)CC1 19593926 PQHZGVWBSPIHSE-JOCHJYFZSA-N 495.609 2.858 0 40 JFAB C[C@H](C(=O)NC(C)(C)C)N(C(=O)C[S@@](=O)CC(=O)Nc1ccc(F)cc1)c1ccc(F)cc1 19941176 ZRKJHYBGMXBVFV-RQOHWKINSA-N 479.549 2.988 0 40 JFAB COc1ccc(C(=O)N[C@H](C)c2cccc(Br)c2)cc1S(=O)(=O)N1CCOCC1 20025001 JAEGLCAJMJFYNA-CQSZACIVSA-N 483.384 2.970 0 40 JFAB O=C(CN1CCN(C/C=C/c2ccccc2)CC1)N(Cc1cccs1)[C@@H]1CCS(=O)(=O)C1 23247729 VMVOPFMZJLHDDB-YKNILIKBSA-N 473.664 2.595 0 40 JFAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)Nc1ccccc1Cl 23486176 AHSZQWDVDNFHRI-UHFFFAOYSA-N 464.902 2.715 0 40 JFAB CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC[C@H](c1ccc(F)cc1)N1CCOCC1 23561453 WTERCJGGMLWZPA-BJKOFHAPSA-N 452.530 2.544 0 40 JFAB CCc1ccccc1NC(=O)CN1CCN(C(=O)CN(C)[C@@H](C)c2ccc(-n3cncn3)cc2)CC1 28724846 FPZFRBTWPWRXBL-NRFANRHFSA-N 489.624 2.605 0 40 JFAB C[C@H](NC(=O)CN1CCN(Cc2cc(=O)n3ccccc3n2)CC1)c1cccc2ccccc12 29522380 JUIOMQNEVCYGST-FQEVSTJZSA-N 455.562 2.843 0 40 JFAB C[C@@H](OC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)C(=O)c1ccc(NS(C)(=O)=O)cc1 32668319 KUKAGWLSPWLJDM-OAHLLOKOSA-N 483.546 2.923 0 40 JFAB CCCNC(=O)[C@@H]1CCCN(c2nc3ncn(CC(=O)Nc4ccc(Cl)cc4)c(=O)c3s2)C1 33141309 AKCULDCMTCNUMT-CQSZACIVSA-N 489.001 2.888 0 40 JFAB CCCCN1C(=O)c2ccc(C(=O)NCCN3C(=O)S/C(=C/c4cccnc4)C3=O)cc2C1=O 35214170 BJGACFRFPDMHLU-XDHOZWIPSA-N 478.530 2.944 0 40 JFAB CCn1c(CCC(=O)O[C@H](C)C(=O)N2C[C@@H](C)C[C@H](C)C2)nc2cc(S(=O)(=O)N(C)C)ccc21 36253408 BOOQKNQQCXROTL-OKZBNKHCSA-N 492.642 2.675 0 40 JFAB COc1ccc(CNC(=O)Cn2c(=O)n(-c3cc(F)cc(F)c3)c(=O)c3sccc32)cc1 57429068 ZKMUKTRHAAHQFD-UHFFFAOYSA-N 457.458 2.817 0 40 JFAB CCOC(=O)C1CCN(C(=O)Cn2c(=O)n(-c3ccc(C)cc3C)c(=O)c3sccc32)CC1 57493132 OSUIWYNCOPGQAT-UHFFFAOYSA-N 469.563 2.632 0 40 JFAB CS(=O)(=O)c1cnc2ncnn2c1C1CCN(C(=O)CCCc2c[nH]c3ccccc23)CC1 57730043 TVEZNPXUPGPQMO-UHFFFAOYSA-N 466.567 2.738 0 40 JFAB COc1cc(NC(=O)CN2C(=O)N[C@H](c3ccc(SC)cc3)C3=C2COC3=O)cc(OC)c1 71326855 FPNJUCADXPCLMA-OAQYLSRUSA-N 469.519 2.942 0 40 JFAB Cc1cc(C)c(S(=O)(=O)NCCC(=O)O)c(C)c1N(C)S(=O)(=O)c1ccc(Cl)cc1 95116963 WTRQJXSTHDRKSU-UHFFFAOYSA-N 474.988 2.843 0 40 JFAB CS(=O)(=O)c1ccc(-n2nnnc2COC(=O)CCCc2ncc(-c3ccccc3)o2)cc1 95614224 LTXGSIWIQNMQNA-UHFFFAOYSA-N 467.507 2.787 0 40 JFAB Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)NCC(=O)N(C)Cc3ccccc3)CC2)cc1 101489755 PAYDDKOXRPFJPA-GRGXKFILSA-N 471.623 2.855 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2[C@H]1c1ccc(F)cc1 197481661 DMCQDBRAVPPNGP-WLJFKGHSSA-N 482.533 2.955 0 40 JFAB CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 222892973 XGGIUNNNHGJESP-OAHLLOKOSA-N 486.421 2.965 0 40 JFAB COc1ccc2cc(S(=O)(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3OC)ccc2c1 225058949 BVDYPWDXJWRTEP-UHFFFAOYSA-N 492.575 2.679 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O 225199285 CQDJGEDHBCPLIK-INIZCTEOSA-N 496.427 2.687 0 40 JFAB CC(=O)c1cccc(N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 260707314 BHWNYQCLWWYJEY-LJQANCHMSA-N 487.622 2.906 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3c(OC)cccc3OC)C2)cc1C 260740247 MMQPMHUFMPWRAC-KRWDZBQOSA-N 462.568 2.738 0 40 JFAB COc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1 260879628 NDJMXDSOUQXVCO-QGZVFWFLSA-N 479.574 2.542 0 40 JFAB COC(=O)c1c(NC(=O)[C@@H](C)N(c2ccc(C)c(C)c2)S(C)(=O)=O)sc2c1CCN(C)C2 408604003 GRHPYZPSAXWKDP-OAHLLOKOSA-N 479.624 2.933 0 40 JFAB Cc1cc(NC(=O)COC(=O)CN2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)c(C)cc1Br 408666870 SZPPXXBDEXJKRU-OYUDYFSCSA-N 463.328 2.579 0 40 JFAB C[C@H](Cc1cnn(C)c1)NC(=O)c1ccc(Br)c(S(=O)(=O)NC(C)(C)C)c1 1615611228 XQUUUNHTVRQDST-GFCCVEGCSA-N 457.394 2.620 0 40 JFAB COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 2281540 CNMFDLUXGMKTEE-PZDOZLBDSA-N 464.543 2.734 0 40 JFAB CC(=O)NS(=O)(=O)c1ccc(NC(=O)COc2ccc(C(=O)c3ccccc3)cc2)cc1 3354720 APNORAHSYLCDPW-UHFFFAOYSA-N 452.488 2.760 0 40 JFAB O=C(N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2CCc1ccccc1)c1ccc(Cl)cc1 8584789 XRLJGKBHWQIYSJ-OAQYLSRUSA-N 492.841 2.572 0 40 JFAB Cc1cc(C(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)CCC4)C2=O)c(C)n1[C@@H]1CCS(=O)(=O)C1 8745370 WRNDQBAADWBHHJ-CJFMBICVSA-N 483.590 2.603 0 40 JFAB CC[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(O)[nH]c(=O)n(CCc3ccc(OC)c(OC)c3)c2=O)N1 8764325 JCKLMQLGCFUQED-UPCLLVRISA-N 490.560 2.997 0 40 JFAB biogenic COc1ccc(CNC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 9126119 PUYVCRXUGFIIFJ-QFIPXVFZSA-N 482.558 2.672 0 40 JFAB COc1cccc(-c2[nH]c3ccccc3c2[C@H]2c3ccccc3C(=O)N2CC(=O)NCC(N)=O)c1 9225239 OCTIEHXMTHQUOS-AREMUKBSSA-N 468.513 2.990 0 40 JFAB CON(C)S(=O)(=O)c1ccc(Br)c(C(=O)OCC(=O)Nc2ccc(F)cc2)c1 9282853 CMUQJAOHCIISJW-UHFFFAOYSA-N 475.292 2.566 0 40 JFAB O=C(c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc3C2)c1)N1CCN(c2ncccn2)CC1 9336846 AXSIQAMKMOHILK-UHFFFAOYSA-N 498.008 2.839 0 40 JFAB CCN1CCN(c2ccc(NC(=O)CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2)CC1 9339038 VWZLNIZQFHURPD-UHFFFAOYSA-N 462.598 2.747 0 40 JFAB Cc1ccc(N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)CC2=O)cc1C 9356478 AKASPFZRMHEMGJ-KRWDZBQOSA-N 465.535 2.886 0 40 JFAB CCN(C(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)[C@H]1CCS(=O)(=O)C1 9441892 CGQCZZIBRYCEEH-IBGZPJMESA-N 485.027 2.567 0 40 JFAB COc1cc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@@H]2C(=O)c2ccccc2)cc(OC)c1OC 9444370 YCKJNMILXDCOQM-FTRWYGJKSA-N 454.401 2.816 0 40 JFAB O=C(CNc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(F)(F)F)N1CCc2ccccc21 9539613 APCMRPSZVYKTNI-UHFFFAOYSA-N 499.511 2.650 0 40 JFAB CC1CCC2(CC1)NC(=O)N(NC(=O)COC(=O)c1ncc(Cl)c(Cl)c1Cl)C2=O 9643741 VMQYGYIXNCQNAF-UHFFFAOYSA-N 463.705 2.731 0 40 JFAB CCOC(=O)Cc1csc(NC(=O)c2cn(CC)cc3c(=O)n(-c4ccccc4)nc2-3)n1 9661475 ULNFHOWZJTZUCX-UHFFFAOYSA-N 451.508 2.973 0 40 JFAB CNC(=O)NC(=O)COC(=O)c1cc(-c2ccccc2)nc2c1cnn2Cc1cccc(F)c1 11517740 PGEVTKQDUPGFMT-UHFFFAOYSA-N 461.453 2.898 0 40 JFAB O=C1N[C@@](NS(=O)(=O)c2ccc(Cl)cc2)(C(F)(F)F)C(=O)N1c1ccc(F)cc1 12374506 BLHSLAGLTYMYOT-HNNXBMFYSA-N 451.785 2.772 0 40 JFAB Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C)C(=O)NCc2ccccc2)c1C 12472662 DMAJUWYAWLPWGJ-OAHLLOKOSA-N 451.552 2.793 0 40 JFAB CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)N3CCCCCC3)CC2)c1 12758717 HKDPWXTVZUFBCO-SFHVURJKSA-N 464.584 2.624 0 40 JFAB O=C(c1cncc(Br)c1)N1CCN(S(=O)(=O)c2ccccc2Br)CC1 12813116 OZKDRRWEBGHPJM-UHFFFAOYSA-N 489.189 2.753 0 40 JFAB O=C(CN1CCN(C(=O)c2cccs2)CC1)Nc1ccc(I)cc1 12895778 MVBULMLSYIGQOP-UHFFFAOYSA-N 455.321 2.749 0 40 JFAB CCCCOc1ccc(S(=O)(=O)N2CCN(c3ccc(-n4ccc(C)n4)nn3)CC2)cc1 13009296 LAWBDALHXWGFTO-UHFFFAOYSA-N 456.572 2.661 0 40 JFAB CCOc1ccc(NC(=O)CN(C)C(=O)[C@@H]2CC(=O)N(CCc3ccccc3)C2)cc1OCC 13009950 ISVDLLKRNBKUQN-HXUWFJFHSA-N 467.566 2.972 0 40 JFAB CCC(C)(C)NC(=O)[C@H](c1ccc(OC)c(OC)c1)N(CCOC)C(=O)Cn1nnc2ccccc21 13024102 KFBJRZHGHSNXGV-DEOSSOPVSA-N 497.596 2.970 0 40 JFAB CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1 13130484 DRFWMAGZNDSLEP-QGZVFWFLSA-N 479.624 2.854 0 40 JFAB COc1ccc([C@@H](c2nnnn2C[C@@H]2CCCO2)N2CCN(c3ccccc3F)CC2)cc1OC 13504495 SKCOQHMNBZVEPM-CYFREDJKSA-N 482.560 2.920 0 40 JFAB COc1cc(C)c(NC(=O)CCCNS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1OC 15948792 IHAWVFYTYVTVGD-UHFFFAOYSA-N 464.540 2.871 0 40 JFAB CCOC(=O)C1=C(CSc2nnc([C@H]3COc4ccccc4O3)n2C)NC(=O)N[C@H]1c1ccco1 18412294 XBOHVFALEJGTOP-MJGOQNOKSA-N 497.533 2.884 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc(OC)c(OC)c3)C2)cc1 20017313 JNWXUMXVVUHZCK-SFHVURJKSA-N 462.568 2.820 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3ccccc3F)CC2)NC(=O)N[C@H]1c1ccc(OC)cc1 20530938 DDKALAIBTZCORZ-QHCPKHFHSA-N 468.529 2.828 0 40 JFAB CCCn1c(S[C@H](C)C(=O)Nc2ccc3c(c2)OCCO3)nc2cc(S(N)(=O)=O)ccc21 23043061 NYOQBZFRKXQFSO-CYBMUJFWSA-N 476.580 2.984 0 40 JFAB C[C@H]1CCc2c(sc3nc(CN4CCOCC4)nc(NCc4ccc(S(N)(=O)=O)s4)c23)C1 23983896 XBIHSVVKRIXWMG-ZDUSSCGKSA-N 493.680 2.969 0 40 JFAB O=C(CCC(=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1)c1ccc2c(c1)CCC2 24246500 NPKCHDOMTHGCDG-UHFFFAOYSA-N 450.564 2.552 0 40 JFAB C[C@H](OC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl)C(=O)N1CCc2ccccc2C1 28800918 UNVZKSLNUFQNEL-NSHDSACASA-N 457.335 2.771 0 40 JFAB CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)C1(CC(=O)NC(C)(C)C)CCCC1)n2CC 32778480 DXUBZLBQNHKONM-UHFFFAOYSA-N 475.590 2.615 0 40 JFAB COC(=O)[C@H](c1ccccc1Cl)N1CCN(C(=O)CCCN2C(=O)c3ccccc3C2=O)CC1 32882095 PYICXKSCPMYBNC-QFIPXVFZSA-N 483.952 2.775 0 40 JFAB Cc1ccc(NC(=O)CN2C(=O)c3ccccc3C2=O)cc1OCc1cc(=O)n2ccccc2n1 33268564 DCSFSKQPINFDRC-UHFFFAOYSA-N 468.469 2.817 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C1CCN(Cc2ccccc2C)CC1 39767747 PKBMSHFFPMYKOW-UHFFFAOYSA-N 487.622 2.875 0 40 JFAB COc1ccc(S(=O)(=O)NCc2ccccc2-n2ccnc2)cc1C(=O)N1CCCCC1 44948605 LUCBWOLYHYZHOM-UHFFFAOYSA-N 454.552 2.986 0 40 JFAB COc1cc(NC(=O)Cn2c(-c3ccc(F)cc3)nc(C)c(CCO)c2=O)cc(OC)c1OC 67301049 OEYMAWDQHWEXCX-UHFFFAOYSA-N 471.485 2.557 0 40 JFAB COc1ccc([C@@H](C)NC(=O)Cn2c(-c3ccccc3)nc(C)c(CCO)c2=O)cc1OC 67321131 QKBMFXSONAQNFO-MRXNPFEDSA-N 451.523 2.648 0 40 JFAB Cc1ccc(-c2cc(NC(=O)CN3CCN([C@@H]4CCS(=O)(=O)C4)CC3)n(-c3ccccc3)n2)cc1 95385655 NFJLNOJZPDMOFJ-HSZRJFAPSA-N 493.633 2.591 0 40 JFAB CCn1cc(C(=O)n2nc(C)cc2C)c(S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)n1 98212032 WGRNHRPTUCHUFN-UHFFFAOYSA-N 476.990 2.569 0 40 JFAB Cc1ccc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5ccc6c(c5)OCO6)no4)[C@@H]3C2=O)cc1Cl 101262458 WWJKJULGRIVEIR-ROUUACIJSA-N 466.841 2.921 0 40 JFAB COC(=O)[C@]1(CCSC)N[C@H](c2ccc(O)cc2)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21 169354912 NKHFTZBGCLGXNM-FZONSQQESA-N 458.511 2.646 0 40 JFAB CCOc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)N2CCOCC2)C1=O 214271630 LVNBFLULZMMWHK-XNTDXEJSSA-N 455.330 2.743 0 40 JFAB Cc1ccc(S(=O)(=O)[C@H]2[C@@H](c3ccc4c(c3)OCO4)[C@@]2(CN)NC(=O)OC(C)(C)C)cc1 218169188 KDLJEIGSIQCGMX-ZRCGQRJVSA-N 460.552 2.886 0 40 JFAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)NCCSc3nc(C)n[nH]3)cc2)c1 222687353 SGRYYYVRXNDUFT-UHFFFAOYSA-N 475.596 2.818 0 40 JFAB O=C(COc1ccc(Br)cc1)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224313343 HFKDDIQFPHKGRO-UHFFFAOYSA-N 483.384 2.808 0 40 JFAB COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 225563207 MPRDXOVHBBCOTQ-HXUWFJFHSA-N 460.552 2.748 0 40 JFAB Cc1nccn1CC(=O)N1CCC[C@@](COc2cccc(Cl)c2)(CC(=O)N2CCOCC2)C1 257338504 YXSVVBQYXKVVLH-XMMPIXPASA-N 474.989 2.782 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1ccc(NC(=O)N2CCCC2)cc1 408597612 VLYPWWZVAUPGFH-UHFFFAOYSA-N 463.512 2.919 0 40 JFAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCCN2CCOCC2)ccc1Cl 408604054 GZGUMCVMLLXJBK-UHFFFAOYSA-N 451.976 2.901 0 40 JFAB CCOc1ccc(N([C@@H](C)C(=O)Nc2ccccc2C(=O)NCCCOC)S(C)(=O)=O)cc1 408615020 KXRMGOCQRFIHIV-KRWDZBQOSA-N 477.583 2.645 0 40 JFAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCCCn2ccnc2)cc1C 408617304 AOHZDVCNDAVOCL-UHFFFAOYSA-N 470.595 2.640 0 40 JFAB COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1OC 409198128 XTIWBQSDUCWDAL-UHFFFAOYSA-N 450.557 2.518 0 40 JFAB COc1cc(CNC[C@@]2(O)CCN(c3ccccn3)C2)ccc1OCCN1CCC(C)CC1 585273735 QNPSCZODGJLVSS-SANMLTNESA-N 454.615 2.932 0 40 JFAB O=C(N[C@@H](c1ccccc1)c1nn[nH]n1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 618488631 YXALKMHNBQYFFA-QFIPXVFZSA-N 476.562 2.659 0 40 JFAB Cn1cc(-c2ccc3c(c2)NC(=O)CN2CCN(C(=O)c4cccc(Cl)c4)C[C@H]2CO3)cn1 1772594631 RJKYJCIBICGDPG-FQEVSTJZSA-N 465.941 2.898 0 40 JFAB Cc1cnc(NC2CCOCC2)nc1-n1cnc(C(=O)N[C@H](CN)c2cc(F)cc(Cl)c2)c1 1857524198 PWHIUQBBGPGFFV-GOSISDBHSA-N 473.940 2.784 0 40 JFAB CCOC(=O)CSc1nnc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)s1 2586485 ARWPDHJXMYIDIR-UHFFFAOYSA-N 484.625 2.929 0 40 JFAB COc1ccc(NC(=O)C[C@@H]2C(=O)N(C)C(=S)N2CCc2ccc(OC)c(OC)c2)cc1 6878797 PIUFSKCMIWKHII-GOSISDBHSA-N 457.552 2.711 0 40 JFAB CC(C)CCNC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C 8677582 UVPLFBNBAWNFDS-UHFFFAOYSA-N 451.618 2.521 0 40 JFAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NC(=O)CCN3C(=O)NC4(CCCC4)C3=O)cc2)C1 8728390 HHBLYMNSCCQUAW-IRXDYDNUSA-N 476.599 2.546 0 40 JFAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1nc(CC(=O)OCC)cs1)n2CC 8778847 NRRMLLQPZLDALZ-UHFFFAOYSA-N 451.574 2.561 0 40 JFAB COc1cc(C(=O)N[C@@H]2C(=O)Nc3c(c(C)nn3C)[C@H]2c2ccc(C)cc2)cc(OC)c1OC 9252709 HZIHWNDITUMSKT-RTWAWAEBSA-N 464.522 2.945 0 40 JFAB COc1ccc(NC(=O)COc2ccccc2C(=O)N[C@@]2(C)CCS(=O)(=O)C2)cc1Cl 9254287 PVOKITLZTPVPAJ-NRFANRHFSA-N 466.943 2.673 0 40 JFAB CCN(CC)c1ccc(NC(=O)[C@H](C)NC(C)=O)cc1S(=O)(=O)Nc1ccccc1OC 9282972 JAGNOBUWARAPTK-HNNXBMFYSA-N 462.572 2.805 0 40 JFAB CC(=O)c1cccc(N2C(SCC(=O)OCc3ccccc3)=N[C@H]3CS(=O)(=O)C[C@H]32)c1 9340701 QPDVJWVSVXTXHN-VQTJNVASSA-N 458.561 2.707 0 40 JFAB COc1ccc(CCN2C[C@@H](C(=O)N3CCN(c4ccc(C(C)=O)cc4)CC3)CC2=O)cc1OC 9353511 PIPAFLODKNTKPB-QFIPXVFZSA-N 479.577 2.646 0 40 JFAB COc1cccc(NC(=O)Cn2c(=O)n(CC(=O)Nc3ccc(F)cc3)c(=O)c3sccc32)c1 9409736 YGFQZGVKPQUKMZ-UHFFFAOYSA-N 482.493 2.650 0 40 JFAB COC(=O)C1CCN(C(=O)COC(=O)c2ccccc2NC(=O)CCc2ccc(OC)cc2)CC1 9413244 YQOZQBMUTGCVDO-UHFFFAOYSA-N 482.533 2.835 0 40 JFAB CCCn1c(SCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)nc2ccccc2c1=O 9425370 WPKSMAZIKCURJA-UHFFFAOYSA-N 460.581 2.788 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1 9510418 PMIAFXKCLWHFKL-UHFFFAOYSA-N 465.597 2.672 0 40 JFAB CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)OCc1cn2cc(Cl)ccc2n1 9634202 ZZPRYGJEUYQTJJ-FQEVSTJZSA-N 479.942 2.805 0 40 JFAB CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)OCC(=O)NC(=O)NC2CCCC2)cc1 9634872 YCKGIJWQCKSEMH-UHFFFAOYSA-N 489.550 2.811 0 40 JFAB COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc2cc(F)ccc21 9726727 JDJXLKRZPADFDK-GYHWCHFESA-N 491.566 2.931 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)NC[C@@H](C)c3ccccc3)CC2)cc1 9742556 OWXILGORDFOJLI-HXUWFJFHSA-N 457.596 2.528 0 40 JFAB C[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)C1=O 9790399 WFGQCRCSBIUYSG-DEOSSOPVSA-N 484.578 2.657 0 40 JFAB CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)OCc1nc(N)nc(Nc2ccccc2C)n1 9962923 GIYFTQWJKDTBNY-HXUWFJFHSA-N 459.510 2.778 0 40 JFAB CCOc1ccc(OCCC(=O)O[C@H](C)C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cc1 9963348 UWGKSFQLZWERPJ-QGZVFWFLSA-N 478.567 2.983 0 40 JFAB CCn1cnc2c1c(=O)n(CC(=O)N[C@H]1CCSc3c(F)cccc31)c(=O)n2Cc1ccccc1 10098471 GCRXEZBMYOAIMK-IBGZPJMESA-N 493.564 2.920 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)CCCC(=O)O)c(C)c1N(C)S(=O)(=O)c1ccccc1 10435132 UPWPPRSWMSGMQD-UHFFFAOYSA-N 454.570 2.614 0 40 JFAB CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)O2 10834776 GMPHEWJPSJSWST-LHSJRXKWSA-N 489.550 2.509 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)N3CCN(c4ccccn4)CC3)cc2)cc1 12578203 FKFLBOOZBXRDFH-UHFFFAOYSA-N 480.590 2.943 0 40 JFAB CC[C@H](C)[C@H](NC(=O)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1)C(=O)O 12858212 DNOPEGFCUXYPCK-YYWHXJBOSA-N 489.613 2.977 0 40 JFAB biogenic CCOc1ccc(S(=O)(=O)N2CCN([C@@H](C)C(=O)NC34CC5CC(CC(C5)C3)C4)CC2)cc1 12975644 YECRBCWMFPSASX-VEDPWSRISA-N 475.655 2.865 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC[C@@H](c1cccs1)N1CCCC1 13069501 VCXGWJMSRYMJJQ-FQEVSTJZSA-N 463.625 2.644 0 40 JFAB CCOc1ccc(NC(=O)N2CCC(NC(=O)[C@@H](Cc3ccccc3)NC(C)=O)CC2)cc1 13084879 KILXXCKFFJYGJB-HSZRJFAPSA-N 452.555 2.945 0 40 JFAB COc1cc(OC)cc(C(=O)N(Cc2ccco2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1 13117937 QZVZPPLIYJUTDG-UHFFFAOYSA-N 476.489 2.624 0 40 JFAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccccc1 13502752 WJTDFPXOTMNQOC-FQEVSTJZSA-N 463.625 2.893 0 40 JFAB COCCNC(=O)[C@@H](c1ccc(C)o1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21 13508391 OJCBPHFBVZWKJD-JOCHJYFZSA-N 467.551 2.927 0 40 JFAB CCN(c1ccc(C(=O)CN2C(=O)N[C@](CC)(c3ccc(F)cc3)C2=O)cc1)S(C)(=O)=O 14139264 BPDHVVHLWGGOKX-JOCHJYFZSA-N 461.515 2.652 0 40 JFAB CC(=O)N1CCc2cc(C(=O)[C@@H](C)OC(=O)C3CCN(S(=O)(=O)c4ccccc4)CC3)ccc21 14247542 ODMDONYRTUDYEC-QGZVFWFLSA-N 484.574 2.811 0 40 JFAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)N(C)Cc3nc4ccccc4c(=O)[nH]3)cc2)C1 14932766 IWEKODYIZFMGTH-IAGOWNOFSA-N 468.579 2.862 0 40 JFAB COc1ccc(C(=O)Oc2coc(CSc3nnc(NC(C)=O)s3)cc2=O)c(OC)c1 16047726 SXURCPRKKNFXNS-UHFFFAOYSA-N 463.493 2.978 0 40 JFAB COc1ccccc1N1CCN(C(=O)C2CCN(S(=O)(=O)Cc3ccc(C)cc3)CC2)CC1 19867844 JDENXSKHOLFZQS-UHFFFAOYSA-N 471.623 2.894 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCc2nnc(-c3ccc(Cl)cc3)o2)cc1 21238075 YNSNLZHUAQOPCN-UHFFFAOYSA-N 478.914 2.760 0 40 JFAB O=C(OCC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccc(Cn2cncn2)cc1 21921563 QVCPKEWCMYKSFO-UHFFFAOYSA-N 473.455 2.851 0 40 JFAB CC(=O)c1cc2c(cc1NC(=O)CN1CCN(Cc3nc4ccccc4s3)CC1)OCO2 22792610 FBGKRENXZPFQRC-UHFFFAOYSA-N 452.536 2.984 0 40 JFAB COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3F)CC2)cc1OC 24612688 DMHQRJBKMWPTHP-UHFFFAOYSA-N 464.559 2.744 0 40 JFAB biogenic Cc1cc(S(=O)(=O)N(C)C)ccc1OCC(=O)Nc1ccc(I)cc1 28207450 YMACSRIEPYYDLI-UHFFFAOYSA-N 474.320 2.867 0 40 JFAB Cc1nn(-c2ccccn2)c2ncc(C(=O)OCC(=O)Nc3ccc(C(=O)N(C)C)cc3)cc12 36391552 FSYUUUVBHVHVNS-UHFFFAOYSA-N 458.478 2.621 0 40 JFAB Cc1ccc(-c2cc3c4nn(CC(=O)Nc5ccc6c(c5)OCO6)c(=O)n4ccn3n2)cc1C 38487224 PZTVTBUPIQJUNE-UHFFFAOYSA-N 456.462 2.795 0 40 JFAB OCCN1CCN(c2nc(NCc3ccco3)c3cnn(-c4ccc(Cl)cc4)c3n2)CC1 40267988 JYGQEEDLULINFH-UHFFFAOYSA-N 453.934 2.788 0 40 JFAB COc1ccc(Cl)cc1NC(=O)[C@@H](C)N1CCN(S(=O)(=O)c2ccccc2F)CC1 53201282 HDIJMWBMNDNQML-CQSZACIVSA-N 455.939 2.821 0 40 JFAB Cc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3C[C@@H]3CCCO3)c(=O)[nH]c2c1 57607186 DGHLSKQUZKPGFV-NRFANRHFSA-N 488.548 2.933 0 40 JFAB COc1ccc(CCN2C(=O)[C@@H]3[C@@H](CC(C)C)N[C@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1OC 95346217 WERCRISNVZOEAQ-JYYLQKJRSA-N 477.561 2.713 0 40 JFAB O=C(NCc1ccccc1)C1CCN(C(=O)c2nnn3c2CO[C@@H](c2ccc(F)cc2)C3)CC1 97943651 QVATZNCTTRJUGF-JOCHJYFZSA-N 463.513 2.857 0 40 JFAB C[C@H](NC(=O)CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1)c1ccccc1 101489005 PZIRYQMVBUHIEU-IRFCIJBXSA-N 457.596 2.765 0 40 JFAB Cc1cc(C)cc(OCC(=O)N[C]2NC(c3ccc(S(=O)(=O)N4CCOCC4)cc3)=CS2)c1 103466324 SNFREKZGPJFGSN-UHFFFAOYSA-N 488.611 2.601 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 223945360 QCPAJVIFHNJNLX-CYBMUJFWSA-N 498.388 2.691 0 40 JFAB COC(=O)CSc1nnc(NC(=O)c2ccc(N(C)S(=O)(=O)c3cccs3)cc2)s1 224243360 CXBMRBYQBVSZSV-UHFFFAOYSA-N 484.606 2.942 0 40 JFAB CCOc1ccc(N(CCCC(=O)NCCOc2cccc(OC)c2)S(C)(=O)=O)cc1 224703003 JNXQCCJDERXLTH-UHFFFAOYSA-N 450.557 2.835 0 40 JFAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225121367 RGLFGMRXDSZKBB-CZAYHTPWSA-N 453.583 2.968 0 40 JFAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 225189159 CNEVWSHDLHPKNS-CVEARBPZSA-N 491.997 2.817 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C 225400383 OIMBDEPGJBZWRD-GOSISDBHSA-N 495.045 2.733 0 40 JFAB COc1cc(NC(=O)CSc2ccc(N3CCC(C(=O)NC4CC4)CC3)nn2)cc(OC)c1 253472726 OQGOUIQQUHTBLR-UHFFFAOYSA-N 471.583 2.720 0 40 JFAB CN1CCN(C(=O)CC2(COc3ccc(Cl)cc3)CCN(C(=O)c3ccn(C)n3)CC2)CC1 257277551 NYJBERHIQAXHGJ-UHFFFAOYSA-N 474.005 2.539 0 40 JFAB COc1ccc(N(CCCC(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)S(C)(=O)=O)cc1 260837000 CJUVBOIVTPFPDJ-HXUWFJFHSA-N 489.594 2.789 0 40 JFAB CCN1CCN(C(=O)CN(Cc2ccccc2F)S(=O)(=O)c2ccc(Cl)cc2)CC1 409390123 SJFUTYJUHLNHMG-UHFFFAOYSA-N 453.967 2.834 0 40 JFAB CC(=O)N1CCN(Cc2ccc(OCc3nccn3C)cc2)C[C@@](O)(COc2ccc(F)cc2)C1 585274146 SHCASMIRNQWZNI-SANMLTNESA-N 482.556 2.612 0 40 JFAB Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CC[C@H](S(N)(=O)=O)C3)c12 1641383713 VQPBPFSDKCNRRC-ZDUSSCGKSA-N 454.430 2.720 0 40 JFAB O=C1OC(c2ccc(S(=O)(=O)N3CCOCC3)cc2)=N/C1=C/c1ccc(Br)cc1 3208462 JGDAAEFLHVGQBP-QGOAFFKASA-N 477.336 2.815 0 40 JFAB COc1cccc(CNC(=O)C(=O)NC[C@H](c2cccs2)S(=O)(=O)c2ccccc2)c1 8601255 JFGMFZXLSSYFQE-HXUWFJFHSA-N 458.561 2.704 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc4c(c3)OCO4)c(=O)n2[C@H]1c1ccc(F)cc1 9085834 PMIYVKOMQJAASG-MRCZTLKWSA-N 466.490 2.666 0 40 JFAB CCOC(=O)/C=c1\s/c(=C\c2cccc(OC)c2)c(=O)n1Cc1cc(Cl)cc2c1OCOC2 9244911 UNHFVWFTNOLRIW-OIMPSZIESA-N 487.961 2.659 0 40 JFAB CCn1c(SCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)nnc1-c1ccc(Cl)cc1 9507739 DOHHHDXDBUOCSC-UHFFFAOYSA-N 476.990 2.692 0 40 JFAB CCOC(=O)c1ccc(NC(=O)COC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)cc1 9525837 FENTWJOKKDILDF-UHFFFAOYSA-N 453.900 2.862 0 40 JFAB O=C(C1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)CC1)N1CCCCCC1 9534028 PBGILSOPVMYXTC-FQEVSTJZSA-N 479.618 2.868 0 40 JFAB O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1 9605317 DTAFGYWELKMCMK-KRWDZBQOSA-N 497.664 2.962 0 40 JFAB Cn1cnnc1SCC(=O)Nc1ccc(C(=O)Nc2cccc(C(=O)NC3CC3)c2)cc1 9636940 WVIJCYMQCDVRTN-UHFFFAOYSA-N 450.524 2.690 0 40 JFAB O=C(NCc1ccccc1CN1CCCCC1)c1cccc(S(=O)(=O)N2CCOCC2)c1 9909891 NYPJCYRPRPIDBL-UHFFFAOYSA-N 457.596 2.623 0 40 JFAB COc1cc(Cl)c(C)cc1NC(=O)c1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1 9987588 AWWBUCWJKCBDLP-UHFFFAOYSA-N 454.932 2.939 0 40 JFAB CCOC(=O)c1c(NC(=O)COC(=O)CNC(=O)c2ccc(OC)cc2)sc(C)c1CC 11429217 CZJDALMXKRIBGX-UHFFFAOYSA-N 462.524 2.716 0 40 JFAB Cc1c(OCC(=O)NCC(=O)N2CC[C@]3(O)CCCC[C@H]3C2)ccc2c3c(c(=O)oc12)CCCC3 11867059 OWIILKHOFHSHME-XRHLQHRESA-N 482.577 2.629 0 40 JFAB biogenic CC1(C)Cc2c(c(N3CCCC3)nc3sc4c(=O)n(CCN5CCCC5)nnc4c23)CO1 12388875 YWJWLACRKPFABB-UHFFFAOYSA-N 454.600 2.949 0 40 JFAB C[C@@H](OC(=O)c1cc(F)cc(F)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 12548471 VXOBVVYADKPADN-GFCCVEGCSA-N 462.434 2.740 0 40 JFAB CCOC(=O)/C=c1\s/c(=C\c2c(OC)ccc3ccccc23)c(=O)n1CC(=O)N1CCCC[C@@H]1C 12566190 SXZOWKFGDWBFHY-FOSGDJFGSA-N 494.613 2.645 0 40 JFAB C[C@@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(Cc2ccc(C(=O)Nc3ccccc3)cc2)C1=O 12790187 VBIBDPQNACIZNL-VWLOTQADSA-N 467.489 2.882 0 40 JFAB Cc1nn(C)c(C)c1/C=C/C(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 12849240 QTAZGXZDQSCCNW-CMDGGOBGSA-N 456.490 2.602 0 40 JFAB O=C(CCCN1C(=O)NC2(CCCC2)C1=O)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1 12892418 BTFVYQSLEMILOH-UHFFFAOYSA-N 466.504 2.994 0 40 JFAB O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)Nc1ccc(Cl)cc1C(F)(F)F 12974682 GMFGUGSNJWVTKO-UHFFFAOYSA-N 463.865 2.944 0 40 JFAB O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)Nc1cccc2ccccc12 13060912 PJFPTCHKLWGCHJ-UHFFFAOYSA-N 467.547 2.556 0 40 JFAB NC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1 13164210 JJXJHSCKGMKAOC-UHFFFAOYSA-N 455.458 2.844 0 40 JFAB O=C(NCc1ccco1)[C@H](c1ccco1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc2ccccc21 13502434 GAOUSDYBDHKYRX-MBSDFSHPSA-N 463.494 2.683 0 40 JFAB Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCc2ccccc2)Cc2cccs2)cc1 13502955 DJEYYJIJIMKDAL-UHFFFAOYSA-N 471.604 2.680 0 40 JFAB COc1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1S(=O)(=O)Nc1cccc(Cl)c1 13735780 VESLAQLLSAXNPH-UHFFFAOYSA-N 458.945 2.852 0 40 JFAB COc1ccc(C(=O)NCCc2nnc(SCC(=O)Nc3c(F)cccc3F)n2C)cc1 13956674 LPYUPLJIOWSBPC-UHFFFAOYSA-N 461.494 2.805 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)NC[C@H](c3cccc(F)c3)N(C)C)c2c1 14072502 UCEADEOBUKIIMB-JOCHJYFZSA-N 488.585 2.730 0 40 JFAB COc1ccc(CNC(=O)[C@H](C)N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)cc1 14190063 CATHEJWCSUINAA-IBGZPJMESA-N 471.623 2.585 0 40 JFAB COc1ccccc1NC(=O)CSc1nnc(CN(c2ccccc2)S(C)(=O)=O)n1C 15019717 YYPSLYKBSVYAGU-UHFFFAOYSA-N 461.569 2.521 0 40 JFAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)N[C@@H](C)c2ccc(OC)c(OC)c2)cc1C 20015142 LATWWVUCSCHSGJ-INIZCTEOSA-N 450.557 2.909 0 40 JFAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C)COC)cc1Cl 22248267 VTHKZQJDGDIBJR-HNAYVOBHSA-N 454.976 2.779 0 40 JFAB O=S(=O)(NC[C@H](c1ccc2c(c1)OCO2)N1CCOCC1)c1ccc(Br)cc1 22851182 FUHIKDOLQNHFBX-QGZVFWFLSA-N 469.357 2.530 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1 24606589 RHHLGWCHTQRREA-ZDUSSCGKSA-N 468.553 2.591 0 40 JFAB O=C(CSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2[nH]1)Nc1ccc(F)c(F)c1F 32789047 BIZFSBAQFCAIBH-UHFFFAOYSA-N 486.497 2.732 0 40 JFAB COc1ccc2c(c1)c1nc(SCC(=O)Nc3ccc4c(c3)OCO4)n(C)c(=O)c1n2C 33287745 CSMZVAQPKCQYLX-UHFFFAOYSA-N 452.492 2.893 0 40 JFAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)Nc3cccc([C@@]4(C)NC(=O)NC4=O)c3)CC2)c(C)c1 36394111 MAMHZTCQKPDDOL-RUZDIDTESA-N 498.605 2.706 0 40 JFAB COc1cc2c(cc1OC)CN1C(=O)N(CCCCCC(=O)NCc3ccncc3)C(=O)[C@H]1C2 36569345 SCOCKYDGIDZFLY-HXUWFJFHSA-N 466.538 2.665 0 40 JFAB CS(=O)(=O)c1cccc(S(=O)(=O)NC[C@H](c2c(F)cccc2Cl)N2CCCC2)c1 48331708 JDQWZQPQWXIGDV-GOSISDBHSA-N 460.980 2.998 0 40 JFAB Cc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccc(C(N)=O)cc3)c3nc(C)ccc3c2=O)cc1 62006725 PSVPKBDJIWUPKO-UHFFFAOYSA-N 490.541 2.584 0 40 JFAB COC(=O)CN(Cc1cccc(F)c1)S(=O)(=O)c1cc(OC)c(OC)cc1Br 62569445 CDPRTRCGHSTETB-UHFFFAOYSA-N 476.320 2.969 0 40 JFAB CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N2CCC[C@H]2C(=O)O)CC1 100776036 PYWOGPFZMJSBBH-OYSTVDSJSA-N 467.607 2.924 0 40 JFAB CCOc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2nnc(C)s2)C3=O)cc1 138990449 AJRBZWJDINNCEV-UHFFFAOYSA-N 466.475 2.841 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 222370714 WVKBNFKSGLARAI-MRXNPFEDSA-N 482.002 2.586 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 223079798 BQSFSZXGAJFCBA-OAQYLSRUSA-N 459.612 2.931 0 40 JFAB COC(=O)c1ccc(OC)c(NC(=O)CCCN(c2cccc(OC)c2)S(C)(=O)=O)c1 225354378 SZLNLCGHCADZKB-UHFFFAOYSA-N 450.513 2.675 0 40 JFAB COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)C[C@H](O)[C@]3(O)C(C)(C)OC(=O)CC[C@@]3(C)[C@H]1C2 247987534 ZVTVYIVILDSYIK-XZLPCZPGSA-N 460.523 2.601 0 40 JFAB biogenic,in-vitro CC(C)(C)c1cc(NC(=O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)on1 252481561 COCXUCSIWBEUQI-UHFFFAOYSA-N 489.576 2.978 0 40 JFAB COc1cc(OC)cc(C(=O)N2CCC(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)CC2)c1 409055177 WXDBTVAGFHVZFZ-UHFFFAOYSA-N 495.576 2.629 0 40 JFAB COCC(=O)N1CCCN(C)CCN(C(=O)c2ccc(-n3nc(C)cc3C)nc2)Cc2ccccc21 643554295 FTTLYGDEFAKYLI-UHFFFAOYSA-N 490.608 2.841 0 40 JFAB COc1ccc([C@@H](CNC(=O)CC2(c3oc(C)cc(=O)c3O)CCOCC2)N(C)C)cc1OC 1547138659 PFCIOSMWSKITLO-GOSISDBHSA-N 474.554 2.528 0 40 JFAB biogenic CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2c3c(nn2C(C)(C)C)C[S@](=O)C3)cc1 6184119 VJCOSZRVZKZHGV-LJAQVGFWSA-N 452.602 2.683 0 40 JFAB COC(=O)c1cccc(S(=O)(=O)N(CCCO)Cc2cc3c(C)ccc(C)c3[nH]c2=O)c1 6321774 OEKIJRZAVAXBEE-UHFFFAOYSA-N 458.536 2.505 0 40 JFAB CC(C)CCn1c(CN2CCN(c3ccccn3)CC2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 8746246 ULKFCZNHWHYHLV-UHFFFAOYSA-N 487.608 2.698 0 40 JFAB Cc1cc(Br)ccc1NC(=O)CNC(=O)c1ccc(=O)n(Cc2ccccc2)n1 8939695 KTSIPBICUWIXAU-UHFFFAOYSA-N 455.312 2.731 0 40 JFAB CCN(C(=O)CSc1nc2sc3c(c2c(=O)n1CC)CC[C@H](C)C3)[C@H]1CCS(=O)(=O)C1 9003946 GOWFXZOCKHHBBJ-KBPBESRZSA-N 483.681 2.730 0 40 JFAB Cc1cccc(Cn2cnc3c(cnn3CCNC(=O)c3ccc(Br)o3)c2=O)c1 9016194 BHEJXRLQVZTQPJ-UHFFFAOYSA-N 456.300 2.735 0 40 JFAB CCCCn1c(N)c(N(CC)C(=O)C2CCN(c3ncnc4sc(C)c(C)c34)CC2)c(=O)[nH]c1=O 9245565 CTGIZVAQAFHLBD-UHFFFAOYSA-N 499.641 2.810 0 40 JFAB CCOC(=O)C1=C(COC(=O)c2c(C)nn(Cc3ccc(C)cc3)c2Cl)NC(=O)N[C@@H]1C 9507889 OVSIGWSDINFJSP-CYBMUJFWSA-N 460.918 2.877 0 40 JFAB COc1ccc([C@H]2CC(=O)c3cnc(NCCc4ccc(S(N)(=O)=O)cc4)nc3C2)cc1 9972201 BWTQATLVEFKXFA-QGZVFWFLSA-N 452.536 2.700 0 40 JFAB COc1cccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2ccncc2)c1 9973747 VJKJXKWVSNCNGO-RTWAWAEBSA-N 494.456 2.573 0 40 JFAB CNS(=O)(=O)Cc1ccccc1CNC(=O)CCc1c(C)nc2c3ccccc3nn2c1C 10628992 JKKRIHWOJHPZML-UHFFFAOYSA-N 465.579 2.798 0 40 JFAB Cn1c(=O)c2c(SCC(=O)Nc3ccc(Cl)c(Cl)c3)nc(C3CC3)nc2n(C)c1=O 11758105 UWQCACXGQYYSQD-UHFFFAOYSA-N 466.350 2.942 0 40 JFAB Cc1cccc(NS(=O)(=O)c2cccc(C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)c2)c1 12536187 KEZQXJWTAVAXIN-UHFFFAOYSA-N 499.614 2.943 0 40 JFAB COc1ccc(-n2c(SCCCn3c(=O)c4c(ncn4C)n(C)c3=O)nc3ccccc32)cc1 12629439 WRAPPMGQPNLNCN-UHFFFAOYSA-N 476.562 2.964 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)Nc2ccc(OC(F)F)c(Cl)c2)c1 12788416 ICBSVXSGWWLRSD-UHFFFAOYSA-N 463.890 2.772 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)C[C@@](O)(c2ccco2)C(F)(F)F)cc1 12909069 BBELFMKIRRGMMN-LJQANCHMSA-N 492.472 2.632 0 40 JFAB Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCc2ccc(F)cc2)Cc2cccs2)cc1 13502956 FZEHVDQWVTZHJU-UHFFFAOYSA-N 489.594 2.819 0 40 JFAB O=C(Cn1c(=O)c2sccc2n(CC(=O)Nc2cc(F)ccc2F)c1=O)Nc1ccc(F)cc1 13607342 DSVCIGSDVSFCJW-UHFFFAOYSA-N 488.447 2.919 0 40 JFAB O=C(CN1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)nn2-c2ccccc2)CC1)N1CCOCC1 14092877 RQOVZAAAUBHYBX-UHFFFAOYSA-N 493.995 2.809 0 40 JFAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1 14109340 KATSZXMIVNWRTA-UHFFFAOYSA-N 471.988 2.627 0 40 JFAB O=C(CSc1nnc(NC[C@H]2CCCO2)s1)c1ccc(S(=O)(=O)N2CCCC2)cc1 14166110 PFSYLTAOOTZUOU-OAHLLOKOSA-N 468.626 2.889 0 40 JFAB O=C(OCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)c1sccc1-n1cccc1 14241639 DPWDNKOMEBJSBP-UHFFFAOYSA-N 499.614 2.717 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)NC3CCCCCC3)CC2)cc1 14248513 DAJUILDROUTZFR-KRWDZBQOSA-N 466.600 2.867 0 40 JFAB O=S(=O)(c1ccccc1)[C@@H]1[C@H](S(=O)(=O)c2ccccc2)[C@H]2C=C[C@]1(CO[C@@H]1CCCCO1)O2 16490986 OFBFJNHQORNRNK-MRKXFKPJSA-N 490.599 2.922 0 40 JFAB O=C(c1ccco1)N1CCN([C@H](c2ccc(Cl)cc2)c2nnnn2C[C@H]2CCCO2)CC1 19342060 VBONLWFLPLCHLW-UYAOXDASSA-N 456.934 2.646 0 40 JFAB CCN(CC)C(=O)c1cccc(NC(=O)CSc2nnc(COc3cccc(OC)c3)n2N)c1 19352604 IPBFKQYWHRSZCN-UHFFFAOYSA-N 484.582 2.792 0 40 JFAB COc1ccc([C@H](c2nnnn2C[C@H]2CCCO2)N2CCN(c3ccc(F)cc3)CC2)cc1 19553447 XLBJPZXKSGOWDV-DHIUTWEWSA-N 452.534 2.911 0 40 JFAB O=C(NCCCN1CCCC1)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1 20104606 QIKLFFVXOBDJFI-UHFFFAOYSA-N 472.449 2.593 0 40 JFAB COc1ccc(S(=O)(=O)NCCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1C 22227838 INYHEDKZBQCMFG-UHFFFAOYSA-N 452.598 2.699 0 40 JFAB Cc1sc2nc(CN3CCN(CC(=O)Nc4ccc5c(c4)CCC5)CC3)[nH]c(=O)c2c1C 22247267 FOGUSGZRKPVXRN-UHFFFAOYSA-N 451.596 2.846 0 40 JFAB CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1 22938923 SDBGSJAFIXLGRF-UHFFFAOYSA-N 482.512 2.969 0 40 JFAB O=C(CCNS(=O)(=O)c1ccc2ccccc2c1)N1CCN(CCOc2ccccc2)CC1 23881818 DELJQHXQSUJDOV-UHFFFAOYSA-N 467.591 2.731 0 40 JFAB NC(=O)Cc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)cc1 24490678 FLRPYQUWTMPDHF-OAHLLOKOSA-N 480.384 2.516 0 40 JFAB COCCn1cnc2c1c(=O)n(Cc1cc(F)cc3cccnc13)c(=O)n2Cc1ccccc1 31609773 RBFXVNJCGAWNOO-UHFFFAOYSA-N 459.481 2.790 0 40 JFAB Cc1ccc(-c2noc([C@H](C)N3CCN(CN4C(=O)C(=O)c5cc6c(cc54)OCCO6)CC3)n2)cc1 31784352 IVWQBRZZFFNZKI-KRWDZBQOSA-N 489.532 2.682 0 40 JFAB O=C(CCCNC(=O)c1cccs1)Nc1ccc(N2CCOCC2)cc1N1CCOCC1 32719503 UOAQTKMBLXORQZ-UHFFFAOYSA-N 458.584 2.570 0 40 JFAB Nc1nc(COC(=O)C2CCN(C(=O)OCC(F)(F)F)CC2)nc(Nc2ccc(F)cc2)n1 32869298 UWQOLBHXJBSKAI-UHFFFAOYSA-N 472.399 2.791 0 40 JFAB O=C(CN1CCN(C(=O)c2ccccc2OCc2ccc(Cl)cc2)CC1)N1CCOCC1 35310640 FTKOVCONHFSNGT-UHFFFAOYSA-N 457.958 2.536 0 40 JFAB CC(C)(C)OC(=O)NOCC(=O)NC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 35529408 KHRQNEDYPNTPKW-HXUWFJFHSA-N 499.520 2.551 0 40 JFAB biogenic COC(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)N[C@H](c2ccc(Cl)cc2)[C@H](C(=O)OC)S1(=O)=O 36015038 DGCPWCDNTJYODP-TVFCKZIOSA-N 472.346 2.877 0 40 JFAB O=C(NCc1ccccc1-n1ccnc1)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1 44848343 OFKDADQYXPXEKF-UHFFFAOYSA-N 456.543 2.870 0 40 JFAB CCOC(=O)c1ccc(NC(=O)Cn2c(=O)n(C)c(=O)c3c2c(-c2ccccc2)cn3C)cc1 67235232 NWGPMYMHBKIDBP-UHFFFAOYSA-N 460.490 2.521 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3ccc(C(C)=O)cc3)CC2)NC(=O)N[C@@H]1c1cccc(OC)c1 67689616 KYRPUNBGWRMDJO-RUZDIDTESA-N 492.576 2.891 0 40 JFAB CC(C)N(C[C@@H]1CCCN(C(=O)COCC(=O)NCc2cccnc2)C1)C(=O)OC(C)(C)C 69445461 SBZUHMWEOPPUDS-HXUWFJFHSA-N 462.591 2.599 0 40 JFAB CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1cn(-c2ccc(Br)cc2)nc1C(=O)O 71195282 HDLGMWYUMUJIHM-CQSZACIVSA-N 465.329 2.689 0 40 JFAB COc1ccc(CNC(=O)CN2C(=O)N[C@H](c3ccc(SC)cc3)C3=C2COC3=O)cc1 71326875 VRKDOKSCPHGEIE-OAQYLSRUSA-N 453.520 2.611 0 40 JFAB Cn1c(CN2CCOC[C@H]2c2nc(-c3ccc(S(C)(=O)=O)cc3)c[nH]2)nc2ccccc21 72322000 MHJHTPRAHCABEY-NRFANRHFSA-N 451.552 2.940 0 40 JFAB biogenic,in-vitro CCN(CC)S(=O)(=O)c1ccc(N2CCN([C@H](C(=O)OC)c3ccccc3Cl)CC2)nc1 96931188 MMJKVOFVSDCQAP-NRFANRHFSA-N 481.018 2.802 0 40 JFAB COc1cccc(/C=C/C(=O)N2CCN(C(=O)c3nnn4c3CO[C@H](c3ccccc3)C4)CC2)c1 97161467 SZHZNHJHOWRNJZ-YSESTWPTSA-N 473.533 2.556 0 40 JFAB CNC(=S)Nc1ccc2c(c1)CC1(C(=O)N(C)C(=O)N(C)C1=O)[C@H]1N2[C@H]2CC(C)(C)C[C@@]1(C)C2 101402251 YHJGUGBSHQYESE-READRUSDSA-N 483.638 2.969 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 223079742 BQSFSZXGAJFCBA-NRFANRHFSA-N 459.612 2.931 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 223165294 SGQLWEKFSNJGNX-FQEVSTJZSA-N 466.003 2.968 0 40 JFAB Cc1ccccc1-c1noc(CN(C)C(=O)[C@@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)n1 225261487 XDKAPROBJVRUGP-MRXNPFEDSA-N 458.540 2.867 0 40 JFAB CN(C(=O)CCn1ccccc1=O)[C@H]1CC[C@@]2(CCO)C[C@H](c3ccccc3)C[C@](C)(O2)[C@@H]1O 257287683 PRBPLXGEUYIBJI-YFSQZJJESA-N 468.594 2.694 0 40 JFAB O=C(CN1CCOCC1)Nc1cccc(C(=O)N2CCC[C@H]2c2nc(Cc3ccc(F)cc3)n[nH]2)c1 257342841 ZQIODOQKFJNOQW-QFIPXVFZSA-N 492.555 2.783 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(c4ccc(F)cc4)CC3)C2)cc1OC 408560275 OGAKOWUHAIJEKC-GOSISDBHSA-N 491.585 2.592 0 40 JFAB COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2cc(Cl)ccc2OC)c(Cl)c1 408635460 BPGFJWPUPGSNBX-UHFFFAOYSA-N 463.339 2.944 0 40 JFAB COc1ccccc1NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408656540 FHJDVDTVWLYPKD-UOWDEUPBSA-N 474.513 2.595 0 40 JFAB Cc1c(NC(=O)COC(=O)CN2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)ccc(Br)c1Cl 408657420 KAMPVCXYVPCEGN-BHWMQLMCSA-N 483.746 2.924 0 40 JFAB COC(=O)c1cccc(CN2C[C@@H]3C[C@@H](O)CN3C3(C2)CN(Cc2cnc4ccccc4c2)C3)c1 514289477 LXUQPYRDRZJKBL-LOSJGSFVSA-N 472.589 2.527 0 40 JFAB biogenic,in-vitro O=C(C[C@H](c1cc2c(cc1O)OCO2)c1coc2ccccc2c1=O)NCC(=O)Nc1nccs1 524731914 OZKFOFGIYHIAGR-CQSZACIVSA-N 493.497 2.961 0 40 JFAB biogenic O=C(Cn1cnc2ccccc21)N1CCO[C@]2(CCCCc3ccccc3OCCNC2=O)C1 643555491 VHAFMAOSKUMYML-AREMUKBSSA-N 462.550 2.556 0 40 JFAB CC(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)n2C)cc1 624903 MEKCFZWMOHIBAK-UHFFFAOYSA-N 491.577 2.969 0 40 JFAB CCOC(=O)COc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)OC)C2=O)cc1OC 1018568 QJSMCQCTABTMIJ-MKMNVTDBSA-N 488.312 2.609 0 40 JFAB O=C(COC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)NCCc1ccc(F)cc1 3375928 BPWKZNACGLBOFP-UHFFFAOYSA-N 473.526 2.823 0 40 JFAB CCOc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)NCc2ccccn2)cc1 6143212 RELBBUWMFZGDMU-QHCPKHFHSA-N 451.548 2.912 0 40 JFAB Cc1cccc(N2CCN(S(=O)(=O)c3ccc4oc(=O)c5ncn(C)c5c4c3)CC2)c1C 8594369 MXCWVFKWFRSLQH-UHFFFAOYSA-N 452.536 2.807 0 40 JFAB C[C@@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CC(=O)c2cc(Cl)sc2Cl)C1=O 8776217 DQAPHAQMDUVBBT-KRWDZBQOSA-N 451.295 2.681 0 40 JFAB CN1C(=O)N(C)[C@@]2(c3ccccc3)Nn3c(s/c(=C\c4ccccc4)c3=O)=N[C@]12c1ccccc1 8829156 GYXFTTSHYSNUQB-BQQZVRPMSA-N 481.581 2.619 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(OC)cc3OC)C2)cc1 9095550 ZVDLXFJJUBYXIW-MRXNPFEDSA-N 475.567 2.726 0 40 JFAB CCCCn1c(=O)n(CC(=O)Nc2ccc3c(c2)OCCO3)c(=O)c2c1ncn2C1CCCC1 9155514 IEOQBAWIYRDMRZ-UHFFFAOYSA-N 467.526 2.685 0 40 JFAB O=C(CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 9317014 XZTOHZFXJFKXJQ-RUZDIDTESA-N 496.589 2.583 0 40 JFAB Cn1c(=O)c2sccc2n2c(CCCC(=O)NC3CCN(Cc4ccccc4)CC3)nnc12 9431279 UEQBRCQZFXDFCD-UHFFFAOYSA-N 464.595 2.746 0 40 JFAB COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)cc1OC 9435322 QWTWGSYBZPOGHS-UHFFFAOYSA-N 462.553 2.748 0 40 JFAB COC(=O)c1scc(-c2ccccc2)c1S(=O)(=O)N1CC(=O)N(CCc2ccccc2)C(=O)C1 9645857 XSYHVCJJGSEFEL-UHFFFAOYSA-N 498.582 2.804 0 40 JFAB COc1ccccc1-n1c(SCC(=O)N[C@@]2(C)CCS(=O)(=O)C2)nnc1-c1cccs1 9716704 LLEDLUGNXAZESZ-FQEVSTJZSA-N 478.621 2.790 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc4c(c3)NC(=O)[C@H](C)S4)CC2)c1 9883926 FFEGTWFWBBESBY-INIZCTEOSA-N 459.593 2.883 0 40 JFAB Cc1nn(CC(C)C)c(C)c1CCC(=O)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 9916285 ZJBDSEYEFZIYFI-UHFFFAOYSA-N 468.570 2.900 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1ccc(OCC(C)C)cc1 9983231 RXEXSVJEHQEBON-UHFFFAOYSA-N 490.578 2.846 0 40 JFAB CCc1ccc([C@@H](CNS(=O)(=O)c2ccc(N3C(=O)C(C)(C)CS3(=O)=O)cc2)N(C)C)cc1 11997997 KBMQFGIITZIIGF-OAQYLSRUSA-N 493.651 2.533 0 40 JFAB Cc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCC3)c3ccc4c(c3)OCCO4)n2)cc1 12480846 VQWGVIARLNLXOF-UHFFFAOYSA-N 476.537 2.512 0 40 JFAB CC(=O)c1ccc(N2CCN(CC(=O)N3CCN(Cc4ccccc4C)CC3)CC2)c(F)c1 12561560 GKOQWVAAWQRUEN-UHFFFAOYSA-N 452.574 2.803 0 40 JFAB CC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)Nc2cccc(C(=O)NC3CC3)c2)cc1 12854752 QHFIFFKWYLLYSK-UHFFFAOYSA-N 457.552 2.821 0 40 JFAB C[C@H](NC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc12)[C@@H]1CCCO1 13006735 SOFAKIAOZDNOFC-RBZFPXEDSA-N 459.499 2.765 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cnn(-c4cccc(C)c4)c3C)CC2)cc1 13015222 KLYYTPCCRKHYAX-UHFFFAOYSA-N 454.552 2.644 0 40 JFAB CCOC(=O)[C@H]1C(c2ccc(C)cc2)[C@@H](C(=O)OCC)[C@](O)(C(F)(F)F)N[C@]1(O)C(F)(F)F 13407956 QANCMLFPWRPMBF-VSWQYFQMSA-N 487.393 2.542 0 40 JFAB COCCNC(=O)[C@@H](c1ccc(OC)cc1)N(CCC(C)C)C(=O)Cn1nnc2ccccc21 13509165 ARWXZHGGPZSHGB-XMMPIXPASA-N 467.570 2.819 0 40 JFAB CCN1CCN(C(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)CC1 14135591 NUTGRVFHXFUDAL-UHFFFAOYSA-N 494.455 2.847 0 40 JFAB O=C(CSc1nc2ccccc2s1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 14244615 NMZIDJRCMYBILC-SFHVURJKSA-N 455.561 2.899 0 40 JFAB CCOC(=O)C1=C(CSc2nnnn2-c2cccc(C)c2C)NC(=O)N[C@@H]1c1ccco1 15513576 CIDLRTYRAFLINW-GOSISDBHSA-N 454.512 2.836 0 40 JFAB COC(=O)c1cc(NC(=O)CN(C)S(=O)(=O)c2cc(Cl)ccc2Cl)cc(C(=O)OC)c1 16188066 PBZMSCGIGKUJLA-UHFFFAOYSA-N 489.333 2.826 0 40 JFAB O=C(Cn1c(=O)n(CCCCC(=O)NC2CCCC2)c(=O)c2ccccc21)NCCc1ccccc1 16840489 LFUHGKFZUZXNAU-UHFFFAOYSA-N 490.604 2.751 0 40 JFAB Cc1cccc2cc([C@H](c3nnnn3C(C)(C)C)N3CCN(C(=O)c4ccco4)CC3)c(=O)[nH]c12 19236402 DZOGFCPFTIZXOT-OAQYLSRUSA-N 475.553 2.718 0 40 JFAB O=C(Nc1ccccc1)N(CCN1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 19824978 BTZQFTPPDGVWME-UHFFFAOYSA-N 464.522 2.666 0 40 JFAB O[C@H](COc1ccc(Cl)cc1)CN1CCN(C[C@@H](O)COc2ccc(Cl)cc2)CC1 22807295 NVORDKNEFAUQNW-BGYRXZFFSA-N 455.382 2.791 0 40 JFAB CC(=O)N[C@H](CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)c1ccc(Cl)cc1 22979677 VQNRKYQCZRRNQR-HSZRJFAPSA-N 490.025 2.929 0 40 JFAB O=C(CN1CCN(C/C=C/c2ccccc2)CC1)N(Cc1cccs1)[C@H]1CCS(=O)(=O)C1 23247730 VMVOPFMZJLHDDB-OIHWHRODSA-N 473.664 2.595 0 40 JFAB Cc1cc(Br)ccc1NC(=O)CN1CCN(CC(=O)N2C[C@@H](C)C[C@H](C)C2)CC1 23371130 SOFRLBYQMVDERV-IRXDYDNUSA-N 465.436 2.818 0 40 JFAB O=C(c1cn(Cc2ccccc2)nc1-c1ccccc1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 24601312 SUFFKEANPRHWMW-QFIPXVFZSA-N 464.591 2.543 0 40 JFAB 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O=C(O)Cn1cc([C@H](C(=O)O)N2CCN(CCc3ccncc3)CC2)c2ccc(Cl)cc21 36360427 CVGQHLRYGVVRLI-JOCHJYFZSA-N 456.930 2.760 0 40 JFAB COc1cc(OC)c(N2C[C@H](C(=O)N[C@@H](C)c3ccc(NS(C)(=O)=O)cc3)CC2=O)cc1Cl 36394295 LVHZUXRQWOCRLD-DZGCQCFKSA-N 495.985 2.959 0 40 JFAB COc1ccc(CN(C)C(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)cc1OC 38772054 SHXPSNNOHNRLEY-UHFFFAOYSA-N 471.373 2.891 0 40 JFAB COc1cccc(Cn2nnc3c(=O)n(CC(=O)Nc4ccc(Br)cc4F)cnc32)c1 40478131 PQHCBKMYGNAEEL-UHFFFAOYSA-N 487.289 2.585 0 40 JFAB O=C(Cn1nc2c(SC3CCCCC3)nccn2c1=O)N1CCN(c2ccccc2)CC1 49009165 HDOILBKPHAGTTF-UHFFFAOYSA-N 452.584 2.665 0 40 JFAB COCc1cc(=O)c(O)c([C@H](CC(=O)N2CCOCC2)c2cccc(OCc3ccccn3)c2)o1 96223124 KXCGPLJTBIIAIS-JOCHJYFZSA-N 480.517 2.847 0 40 JFAB CCOc1ccc(CC2(CN3C[C@H]4C[C@H](C3)c3cccc(=O)n3C4)C(=O)OC(C)(C)OC2=O)cc1 100778418 HJBLCSRMJUOKDC-WOJBJXKFSA-N 480.561 2.731 0 40 JFAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 222631374 VFSFHVIJKISTJN-HXUWFJFHSA-N 493.601 2.932 0 40 JFAB CCOC(=O)c1ccc(NC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1 222813146 OQMCGGRUGYTWDX-UHFFFAOYSA-N 462.524 2.819 0 40 JFAB COc1ccc(CN(C(=O)Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NCCN2CCOCC2)cc1 222999203 OIKVVHURVMKOKD-IBGZPJMESA-N 474.001 2.757 0 40 JFAB C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 223198899 OWSQQTOWIVVOHE-AWEZNQCLSA-N 487.550 2.543 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 223219903 HRCYPOIPGRVQMM-IBGZPJMESA-N 487.956 2.938 0 40 JFAB COc1ccc(OC)c(N(CC(=O)NCCOc2ccc(C(C)(C)C)cc2)S(C)(=O)=O)c1 223658050 JBWYROJQZNNVHZ-UHFFFAOYSA-N 464.584 2.963 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 223785463 RBDBVRRCDRWGBC-GOSISDBHSA-N 463.575 2.762 0 40 JFAB CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 224613469 JOULMBUDNNTLGG-OAQYLSRUSA-N 485.606 2.719 0 40 JFAB Cn1c(=O)sc2cc(NC(=O)CCCN(c3ccc4c(c3)OCCO4)S(C)(=O)=O)ccc21 225063528 RHGWVFUWRIUNFL-UHFFFAOYSA-N 477.564 2.556 0 40 JFAB Cc1ccc(C)c(N(CC(=O)NCC2(c3ccccc3)CCOCC2)S(=O)(=O)N(C)C)c1 225403029 HDYLBFLEJIBJGY-UHFFFAOYSA-N 459.612 2.781 0 40 JFAB C[C@@]12CC(=O)[C@@](C)(C1)[C@@H]1C(=O)N(c3ccc(N4C(=O)[C@@H]5[C@@H](C4=O)[C@@]4(C)C[C@@]5(C)CC4=O)cc3)C(=O)[C@H]12 245226268 NBVDVLCIMKDBOT-DSRSTEFHSA-N 488.540 2.676 0 40 JFAB CNC(=O)[C@]1(c2ccccn2)CCCN(C(=O)c2ccc(OC)c(OCc3ccccn3)c2)C1 257257744 KQWZRPISZJFUDV-AREMUKBSSA-N 460.534 2.984 0 40 JFAB C[C@H]1C[C@@H]2[C@@H]([C@H](O)C[C@@H]3C[C@H](O)CC[C@@]32C)[C@H]2CC[C@H]([C@H](C)CCC(=O)NCC(=O)O)[C@@]12O 263583596 MKEODMAEUIPQRJ-KIFKILPJSA-N 465.631 2.565 0 40 JFAB C[C@H](O)CNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)C1 408578043 KBLVRFHKNAOXSZ-UONOGXRCSA-N 480.348 2.861 0 40 JFAB O=C([C@H]1CCCN(S(=O)(=O)c2ccccc2)C1)N1CCN(C/C=C/c2ccccc2)CC1 408587773 CEHFKMNRZUPJIA-BVRWQAIYSA-N 453.608 2.945 0 40 JFAB COc1ccc(C)cc1S(=O)(=O)N[C@H](C)C(=O)N1CCN(C/C=C/c2ccccc2)CC1 408598055 ZDVXQUYAVOIXGU-JRMCHAMMSA-N 457.596 2.528 0 40 JFAB COCCNC(=O)c1cc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)ccc1C 408627245 YSPWLJKOFCSZGL-UHFFFAOYSA-N 451.976 2.536 0 40 JFAB COc1ccc(S(=O)(=O)NCCSCc2ccccc2C)cc1C(=O)N1CCOCC1 408693459 VOHMENSFMXMDGP-UHFFFAOYSA-N 464.609 2.688 0 40 JFAB CN(C)CCOc1ccc(CN2CC[C@H](O)[C@@](O)(COc3ccc(Cl)c(F)c3)C2)cc1 585284963 BDXFBHWCZVXBAV-GOTSBHOMSA-N 452.954 2.796 0 40 JFAB O=c1[nH]c2cc3c(cc2cc1CN(CCN1CCOCC1)C(=S)Nc1ccccc1)OCCO3 891206 OFCVJGNOONMXHJ-UHFFFAOYSA-N 480.590 2.831 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1F 911621 SQZDPOHUXRAPGO-VLOXRPPESA-N 482.533 2.955 0 40 JFAB O=S(=O)(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc2c(c1)OCCO2 1811758 HAZAYJDIEUZGDJ-UHFFFAOYSA-N 453.523 2.516 0 40 JFAB COc1ccccc1NS(=O)(=O)c1ccc(O)c(C(=O)OCC(=O)N2CCc3ccccc32)c1 3244126 XHXUXAPLIXZIFJ-UHFFFAOYSA-N 482.514 2.948 0 40 JFAB COCCn1nnnc1[C@H](c1cc2cc(OC)c(OC)cc2[nH]c1=O)N1CCCc2ccccc21 6136274 UWFXCZRARZQMJO-QHCPKHFHSA-N 476.537 2.720 0 40 JFAB CCc1nnc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N(CC)CC)cc3)o2)s1 6878213 SUNUAYBCIZERGA-UHFFFAOYSA-N 482.613 2.912 0 40 JFAB COC(=O)C1=C(C)N=c2s/c(=C\c3c[nH]nc3-c3ccccc3)c(=O)n2[C@@H]1c1ccccc1 8441494 JLQPNVOTYQPMRQ-DUBROFONSA-N 456.527 2.798 0 40 JFAB CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1 8726681 UFRFLRLMSKXFNL-UHFFFAOYSA-N 461.628 2.720 0 40 JFAB O=C(CSc1nnc(CN2CCCC2)n1-c1ccccc1)NC[C@@H]1COc2ccccc2O1 8745480 ZWGDNJDBLLDMAK-LJQANCHMSA-N 465.579 2.911 0 40 JFAB C[C@@H](NC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1)C(=O)O 8790399 VPEMWHLXHAMJNM-MJGOQNOKSA-N 473.570 2.536 0 40 JFAB biogenic C[C@@H](C(=O)OCC(=O)Nc1ccccc1C(=O)NC1CCCC1)N1C(=O)c2ccccc2C1=O 8825701 MRFZTWGFAFJXBD-HNNXBMFYSA-N 463.490 2.525 0 40 JFAB COCCn1c(SCC(=O)Nc2cc(C(=O)OC)ccc2C(=O)OC)nc2ccccc21 9073967 RTMVUIURYHGWAM-UHFFFAOYSA-N 457.508 2.987 0 40 JFAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)CSc2nnc(-c3ccc(C)cc3)n2N)c1 9128350 APSYTXYDLKCSGE-UHFFFAOYSA-N 474.612 2.729 0 40 JFAB O=C(Cn1ncc(Cl)c(Cl)c1=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 9491141 HDHXTGRIJKJWHE-UHFFFAOYSA-N 459.355 2.754 0 40 JFAB CC[C@@]1(C)Cc2c(sc3c2-c2ncnn2-c2nnc(SCC(=O)N4CCCC4)n2-3)CO1 9497555 RTUQQMRTZPCLGB-FQEVSTJZSA-N 457.585 2.846 0 40 JFAB Cc1ccc([C@]23CCC(=O)N2[C@@H](C(=O)OCCN2C(=O)c4ccccc4C2=O)CS3)cc1 9508753 ZFKJGCJHBRROTM-NTKDMRAZSA-N 450.516 2.725 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)Nc2nc(CN3CCC(C)CC3)cs2)cc1 9607238 BYBXVATYGSWYRC-UHFFFAOYSA-N 479.628 2.641 0 40 JFAB COc1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(Cl)cc3)c(=O)c3ncccc32)c(OC)c1 9660680 MWWJKOWCOHTDKL-UHFFFAOYSA-N 480.908 2.916 0 40 JFAB CC(=O)Nc1ccc(C(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCCCO4)C2=O)c(F)c1 9876678 IYWGWGUWABHCBA-HSZRJFAPSA-N 455.442 2.595 0 40 JFAB O=C(Nc1ccc(N2CCCC2)cc1)[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2 11547562 FRAUJBMBTYDCJS-HXUWFJFHSA-N 457.552 2.850 0 40 JFAB COc1ccc([C@H](CNC(=O)c2cccc(N3C(=O)CCS3(=O)=O)c2)N2CCC(C)CC2)cc1 11998764 KXHGBLSTPHAVHC-QHCPKHFHSA-N 485.606 2.965 0 40 JFAB Cc1ccn2c(=O)cc(COC(=O)[C@H]3CS[C@@]4(c5ccc(F)cc5)CCC(=O)N34)nc2c1 12684717 SGPMCJROSFVFQG-WZONZLPQSA-N 453.495 2.776 0 40 JFAB COc1ccc([C@@H](CNC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)N2CCOCC2)cc1 12685020 FALAYLCGLDTZDX-XMMPIXPASA-N 487.622 2.673 0 40 JFAB O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)NC12CC3CC(CC(C3)C1)C2 12975319 FNMXXTCZBFQBFH-UHFFFAOYSA-N 496.471 2.840 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)cc2)C[C@@H](C)O1 13148208 QMHWUJUNRKGYNO-YEALQQFWSA-N 483.634 2.956 0 40 JFAB O=C(CN1C(=O)C(=O)N(C2CCCC2)C1=O)Nc1ccccc1C(=O)Nc1ccc(F)cc1 13164622 DQBSFSWJSXEMBI-UHFFFAOYSA-N 452.442 2.750 0 40 JFAB O=C(NCc1ccco1)[C@@H](c1ccco1)N(C[C@H]1CCCO1)C(=O)Cn1nnc2ccccc21 13502433 GAOUSDYBDHKYRX-WZONZLPQSA-N 463.494 2.683 0 40 JFAB Cn1c(=O)n(C)c2cc(NC(=O)CN(c3ccccc3F)S(=O)(=O)c3ccccc3)ccc21 13847086 VEFRWKHTBFJPKZ-UHFFFAOYSA-N 468.510 2.850 0 40 JFAB C[C@H](Oc1ccc(F)cc1)c1nnc(SCC(=O)NN2C(=O)NC3(CCCCC3)C2=O)o1 14137349 WAPXKSXPVFLJDP-LBPRGKRZSA-N 463.491 2.727 0 40 JFAB Cc1c(Cl)cccc1NC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc12 14495283 FOCAYYURUIEOKS-UHFFFAOYSA-N 461.927 2.763 0 40 JFAB CCCN(C(=O)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O)[C@H]1CCS(=O)(=O)C1 15971855 RBSJVNFQMYHJNC-AWEZNQCLSA-N 488.031 2.861 0 40 JFAB Cc1ccc(Cn2c(SCC(=O)Nc3ccc(F)c(F)c3)nc3c2c(=O)n(C)c(=O)n3C)cc1 16292515 OUPJSGHIJMOMNR-UHFFFAOYSA-N 485.516 2.799 0 40 JFAB CCOc1ccc(N2CCn3c(SCC(=O)NCc4ccc5c(c4)OCO5)nnc32)cc1 17307699 YSBLCXMOWQNQFJ-UHFFFAOYSA-N 453.524 2.966 0 40 JFAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(CCN1CCOCC1)[C@@H]3c1cccc(OC)c1OC 20308486 QLXAFDYWBFLGSL-JOCHJYFZSA-N 480.517 2.696 0 40 JFAB COC(=O)CC[C@H](NC(=O)N1CCc2nc[nH]c2[C@H]1c1cccc(Cl)c1Cl)C(=O)OC 20745738 LMOIXKZXKSJUCB-KBXCAEBGSA-N 469.325 2.868 0 40 JFAB COc1ccc(CC(=O)Nc2nc3ccc(C)cc3s2)cc1S(=O)(=O)N1CCOCC1 20816547 YCRCPSFFCDXNIP-UHFFFAOYSA-N 461.565 2.815 0 40 JFAB CS(=O)(=O)N1CCN(C(=O)c2cn(Cc3ccccc3)nc2-c2ccc(Cl)cc2)CC1 21903766 VDLFQYWPXXPCOC-UHFFFAOYSA-N 458.971 2.969 0 40 JFAB CN1CCN(C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2cc(Cl)ccc2Cl)CC1 22246405 HSDHEJMVWGOEKP-GOSISDBHSA-N 456.395 2.657 0 40 JFAB O=C1NC2(CCCCCC2)C(=O)N1CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 23382823 MUHHDZOCOOOGSM-UHFFFAOYSA-N 470.595 2.748 0 40 JFAB COc1ccc(-c2nnc(SCC(=O)NCc3ccccc3CN3CCOCC3)n2C)cc1 32745282 XIELVZYVUXJHRW-UHFFFAOYSA-N 467.595 2.731 0 40 JFAB C[C@@H](C(=O)Nc1ccc(Br)cc1)N1CCN(S(=O)(=O)c2cccs2)CC1 34853984 ITCOVUDNILLGGB-ZDUSSCGKSA-N 458.403 2.844 0 40 JFAB C[C@H](C(=O)NCc1ccc2c(c1)OCO2)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 35338842 KDQWOCGFZIUEJJ-GOSISDBHSA-N 481.574 2.580 0 40 JFAB Cc1nn(-c2ccc(F)cc2F)c(C)c1CC(=O)OCC(=O)N1CCN(c2ccccn2)CC1 40127269 CIUQNCXHIJOZMZ-UHFFFAOYSA-N 469.492 2.597 0 40 JFAB Cc1cccn2c(=O)cc(CN3CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)nc12 40162233 VONPURRJYABDIB-UHFFFAOYSA-N 466.485 2.528 0 40 JFAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccccc3F)CC1)n2CCCc1ccccc1 56952830 NLEBOAMENLVUNA-UHFFFAOYSA-N 476.556 2.517 0 40 JFAB COC(=O)C1=C(CN2CCN(Cc3ccccc3)CC2)NC(=O)N[C@@H]1c1ccccc1Cl 57414937 AQAJANLCOOCESD-JOCHJYFZSA-N 454.958 2.939 0 40 JFAB O=C(CN1CCc2nc(N3CCCC3)[nH]c(=O)c2C1)Nc1ccc(OCc2ccccc2)cc1 57721436 QUYPRPBAOPTUPJ-UHFFFAOYSA-N 459.550 2.946 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3ccc(C(C)=O)cc3)CC2)NC(=O)N[C@@H]1c1ccccc1OC 67287585 YFFDPSYAZXIIEW-RUZDIDTESA-N 492.576 2.891 0 40 JFAB COc1ccc(-c2cc(C(=O)NCC(=O)c3ccccc3)nn2[C@H]2CCS(=O)(=O)C2)cc1 95472867 JPCQVMLHFJWPNZ-SFHVURJKSA-N 453.520 2.531 0 40 JFAB O=C1[C@@H]2[C@@H](N=NN2Cc2nc(-c3ccccc3Cl)no2)C(=O)N1c1ccc2c(c1)OCO2 101275111 WVUHRSBZCVACMX-SJORKVTESA-N 452.814 2.612 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)N2CCN([C@H]3CC(=O)N(c4c(C)cccc4C)C3=O)CC2)c1 102988103 QISDKHZDSHZCDU-FQEVSTJZSA-N 455.580 2.559 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O 223031485 LBFXJEPBVWWDLF-LJQANCHMSA-N 496.029 2.976 0 40 JFAB CCOc1ccc(-c2noc(CNC(=O)CN(Cc3ccc(C)cc3)S(C)(=O)=O)n2)cc1 223870182 UMOYXLKSBDYWEZ-UHFFFAOYSA-N 458.540 2.522 0 40 JFAB C[C@H]1CCCN(Cc2ccc(C(=O)NCCOc3ccc(S(=O)(=O)N(C)C)cc3)cc2)C1 224239600 IZPNKDLFHLVJQL-IBGZPJMESA-N 459.612 2.978 0 40 JFAB COc1cc(C)c(C(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1C(C)C 224501129 SPAUNOMWFJPTOV-UHFFFAOYSA-N 476.595 2.957 0 40 JFAB Cc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1 224653141 FCDDMSUNCKVZLR-SFHVURJKSA-N 463.575 2.842 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 224734565 BGYODBZNLFBZBD-LJQANCHMSA-N 485.606 2.863 0 40 JFAB CN(Cc1nc(-c2cccc(Cl)c2)no1)C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 225565714 GOFDEPKDFUXAHT-UHFFFAOYSA-N 476.942 2.683 0 40 JFAB CCn1nc(C(=O)N2CC[C@H](Oc3cccc(Cl)c3)[C@@H](CC(=O)N3CCN(C)CC3)C2)cc1C 257208069 BKPFYKSAALVEAX-CVDCTZTESA-N 488.032 2.939 0 40 JFAB CN1CCN(C(=O)C[C@]2(COc3ccc(F)cc3)CN(Cc3cnn(C4CCCC4)c3)CCO2)CC1 257234137 GSIJZHHVFNINEM-HHHXNRCGSA-N 499.631 2.951 0 40 JFAB Cc1cnc(NC(=O)CN2CCN(Cc3ccccc3)C[C@H](Cc3cc(N(C)C)ncn3)C2)s1 257278847 ODWQHFRLOCMXJV-NRFANRHFSA-N 479.654 2.923 0 40 JFAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C 260880343 IGNGMRRLDSAMIY-MOPGFXCFSA-N 492.617 2.771 0 40 JFAB Cc1ccc(N(CC(=O)NCCCN2CCOCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1 408617389 GJJNITKCUXMHFC-UHFFFAOYSA-N 466.003 2.682 0 40 JFAB COC(=O)c1ccccc1NC(=O)CSc1nnc(CN2CCOCC2)n1-c1ccccc1 409210226 FOPDJJCBKDBAMS-UHFFFAOYSA-N 467.551 2.617 0 40 JFAB C[C@@H]1Oc2ccc(C(=O)C3CCN(C(=O)NC4CCN(C(=O)c5ccoc5)CC4)CC3)cc2NC1=O 589754251 FLKGVWNPGITFKE-INIZCTEOSA-N 494.548 2.908 0 40 JFAB CCOc1cc(-n2cnnn2)c(OCC)cc1NC(=O)c1cc2cccc(OC)c2oc1=O 1342112 NGFKFWYYNLOUSV-UHFFFAOYSA-N 451.439 2.827 0 40 JFAB COc1ccc(-n2c(SCC(N)=O)nc3ccc(I)cc3c2=O)cc1 2195584 UHDNZTJGSNETRZ-UHFFFAOYSA-N 467.288 2.576 0 40 JFAB O=S(=O)(NCCCCNS(=O)(=O)c1cccc2cccnc12)c1cccc2cccnc12 2486370 JOGHLXXCVOZFBM-UHFFFAOYSA-N 470.576 2.820 0 40 JFAB CCOC(=O)CSC1=Nc2ccccc2C2=N[C@@H](CC(=O)NCc3ccc(F)cc3)C(=O)N12 2968282 HHAVIFUDLCODNB-SFHVURJKSA-N 468.510 2.787 0 40 JFAB Cc1cc(C)c(S(=O)(=O)N(CCCO)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)c(C)c1 6300236 HHIVZUUGQRZIFY-UHFFFAOYSA-N 472.563 2.798 0 40 JFAB Cc1cccc(N2CCN(S(=O)(=O)c3ccc4oc(=O)c5ncn(C)c5c4c3)C[C@@H]2C)c1 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ZOTSLTOUKXWLHY-UHFFFAOYSA-N 490.589 2.833 0 40 JFAB COc1ccccc1N1CCN(C(=O)CN2C(=O)N[C@](C)(c3ccc4ccccc4c3)C2=O)CC1 9945390 WNGTVQGOJBQRIW-HHHXNRCGSA-N 472.545 2.964 0 40 JFAB CC(=O)N[C@@H](CC(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)c1ccccc1 10141444 IZTPRRUPOMQAEX-FQEVSTJZSA-N 494.411 2.550 0 40 JFAB O=C(Nc1nnc(-c2cccnc2)o1)C1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 10250733 YEPIZFSRNXJAKJ-UHFFFAOYSA-N 453.933 2.886 0 40 JFAB CCOc1ccc([C@H]2NC(=O)NC(CS(=O)(=O)c3cccc(Cl)c3)=C2C(=O)OC)cc1 10273552 IEZLOSHXRNYGCD-LJQANCHMSA-N 464.927 2.994 0 40 JFAB O=S(=O)(c1ccc(Cl)cc1)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccccc1 12342418 LHJKBTCTUGOTJR-UHFFFAOYSA-N 456.973 2.542 0 40 JFAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(C/C=C/c3ccccc3)CC1)n2Cc1cccc(Cl)c1 12530572 YKEGPFHSIPRZMH-UXBLZVDNSA-N 490.995 2.960 0 40 JFAB CNS(=O)(=O)c1cc(C(=O)OCC(=O)c2cc(C)n(C[C@H]3CCCO3)c2C)ccc1Cl 12802096 SARMPDDWZPPQGQ-MRXNPFEDSA-N 468.959 2.885 0 40 JFAB COCC(=O)N1CCC[C@H](c2nc(O)c3nnn(Cc4c(Cl)cccc4Cl)c3n2)C1 13083615 NDGVXDUOXBAZHP-NSHDSACASA-N 451.314 2.634 0 40 JFAB COc1ccc(CC(=O)O[C@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1OC 13145938 YABVPMHLGZLSCD-MRXNPFEDSA-N 453.495 2.615 0 40 JFAB CC(C)[C@@H](C(=O)NCCc1ccccc1)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccccc1 13502750 ZPHUVKQSZILZBF-VWLOTQADSA-N 497.617 2.970 0 40 JFAB COc1cc([C@@H]2NC(=S)N[C@](O)(C(F)(F)F)[C@@H]2C(=O)c2cccs2)cc(OC)c1O 13555283 LMEPSFLTZMBAJG-GDZNZVCISA-N 462.471 2.740 0 40 JFAB CCn1cc(C(=O)NCc2ccccc2)c(=O)c2cc(F)c(N3CCN(C(C)=O)CC3)cc21 13724301 VVQUWBUALZRVHX-UHFFFAOYSA-N 450.514 2.759 0 40 JFAB O=C1/C(=c2\sc3nc(=O)c(-c4ccccc4)nn3c2=O)c2ccccc2N1Cc1ccccc1F 16733010 FTFYCIRBNKPRTJ-XDOYNYLZSA-N 482.496 2.782 0 40 JFAB COc1cc2cc(CN(CCN3CCOCC3)C(=S)NCc3ccccc3)c(=O)[nH]c2cc1OC 19941011 BDQDKCWDJHFTKD-UHFFFAOYSA-N 496.633 2.754 0 40 JFAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(NS(C)(=O)=O)c3)cc2)n1 20050370 RPAWLFYDHDZFCX-UHFFFAOYSA-N 489.579 2.826 0 40 JFAB COc1ccc(OC)c([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCN2CCOCC2)c1 20308910 QBXPUDCYBRDWAN-HSZRJFAPSA-N 464.518 2.996 0 40 JFAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)Nc1cc(C)ccc1C 23242859 APJATFLOXVWENE-UHFFFAOYSA-N 458.511 2.679 0 40 JFAB Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)CC1 24611528 CAJSUGGMINAYFK-UHFFFAOYSA-N 479.624 2.571 0 40 JFAB COc1ccccc1Nc1nc(N)nc(COC(=O)[C@@H]2CC(=O)N([C@@H]3CCC[C@@H](C)[C@@H]3C)C2)n1 27427385 WFOOMEZWBZQJLX-KYHPRHEASA-N 468.558 2.922 0 40 JFAB CSCC[C@H](C(=O)OCC(=O)Nc1ccccc1C(=O)NC(C)C)N1C(=O)c2ccccc2C1=O 30733218 RTVOCBDOWYBYRZ-HXUWFJFHSA-N 497.573 2.724 0 40 JFAB Cc1oc2c(C)c3oc(=O)c(CCC(=O)N4CCN(S(C)(=O)=O)CC4)c(C)c3cc2c1C 30819256 VVYGATRMLPDLON-UHFFFAOYSA-N 460.552 2.809 0 40 JFAB C[C@@H](NC(=O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1)C(=O)N(C)Cc1ccccc1 36569467 ZIWDPPPRFAVMOR-VRKFHHGPSA-N 471.623 2.935 0 40 JFAB COc1ccc(CCN[C@H]2CS(=O)(=O)C[C@H]2S(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1OC 36601348 OMENTCHNCFBYCH-NZQKXSOJSA-N 495.663 2.773 0 40 JFAB CS(=O)(=O)N(CC(=O)N1CCN(Cc2ccccc2)CC1)c1cccc(Br)c1 44791329 PKEFHGXOQIWUSI-UHFFFAOYSA-N 466.401 2.560 0 40 JFAB Cc1ccc([C@@H](O)CNC(=O)C(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2cccs2)CCC3)o1 49522156 FABZQVBYEIDMOD-SFHVURJKSA-N 489.575 2.579 0 40 JFAB Cc1ccc(N2CCN(C(=O)Cc3ccc(-n4c(=O)[nH]c5ccsc5c4=O)cc3)CC2)cc1 72331393 RVNHYUZVQIWAJN-UHFFFAOYSA-N 460.559 2.940 0 40 JFAB O=C(Cn1nc(Cl)ccc1=O)Nc1ccc(C(=O)NC[C@@H]2CCCN3CCCC[C@H]23)cc1 85878000 LOPISFWNHXCHMX-PKOBYXMFSA-N 457.962 2.530 0 40 JFAB biogenic Cc1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(CCC(=O)O)C(=O)[C@H]45)[C@H]23)cc1 100859936 MKXYAQWMYZNEGM-PZRYNRQNSA-N 470.572 2.693 0 40 JFAB Cc1cc(S(=O)(=O)Nc2ccccc2)ccc1OCC(=O)Nc1ccc(CC(N)=O)cc1 222798282 UUIMJPOGUJVHDU-UHFFFAOYSA-N 453.520 2.841 0 40 JFAB Cc1ccc(OC[C@@H](C)NC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1 223613496 XMCDFBDGDHEGQI-GOSISDBHSA-N 462.568 2.896 0 40 JFAB CC[C@@H](Oc1ccccc1F)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224327802 AQNAEEYQFGHOMQ-HXUWFJFHSA-N 450.532 2.963 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O 224761380 SPCIEVGAOKASTK-LJQANCHMSA-N 487.622 2.907 0 40 JFAB CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O 225051331 HYONOYVMQKNJGC-FQEVSTJZSA-N 489.638 2.837 0 40 JFAB Cc1cc(=O)[nH]c(-c2cccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccccc4)C3)c2)n1 226088234 XMDRTVLSUVPDKL-GOSISDBHSA-N 452.536 2.785 0 40 JFAB CC(=O)N[C@H]1C[C@@H](C(=O)N(C)C)N(C(=O)c2cccc(Oc3ncccn3)c2)[C@H]1c1ccccc1 257288827 PVWQQSWFMJCMHS-VABKMULXSA-N 473.533 2.818 0 40 JFAB CC(=O)c1cccc(N(CC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 260744265 OCIKFNPJMNZEEJ-LJQANCHMSA-N 487.622 2.906 0 40 JFAB COC(=O)c1cc(NC(=O)CN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc(C(=O)OC)c1 408601584 AOUNPICKYVNUHX-UHFFFAOYSA-N 489.333 2.971 0 40 JFAB COc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc2)c(OC)c1 408665978 RWPUABLYVJEZEA-KDURUIRLSA-N 464.474 2.955 0 40 JFAB CC(=O)OCC1(CC(=O)N2CCOCC2)CCN(Cc2cc(Cl)c3c(c2)OCCCO3)CC1 585294359 ZCNPFNHLXURCSO-UHFFFAOYSA-N 480.989 2.896 0 40 JFAB C[C@@H](NC(=O)c1n[nH]c2ccccc12)C(=O)N(CC(N)=O)Cc1ccc(OCc2ccccc2)cc1 590503641 RTISKBCKUNQWJN-GOSISDBHSA-N 485.544 2.774 0 40 JFAB CCOc1cc(/C=c2\sc3nc(-c4ccc(OC)c(OC)c4)nn3c2=O)ccc1OC(C)=O 2427658 BCNOKFATLFOGAQ-JAIQZWGSSA-N 467.503 2.707 0 40 JFAB O=C(OCCN1C(=O)c2ccccc2C1=O)[C@H]1CS[C@@]2(c3ccc(F)cc3)CCC(=O)N12 3367262 NBRGLYBTTFVVKR-WZONZLPQSA-N 454.479 2.556 0 40 JFAB CCCn1c(N)c(C(=O)CSc2nnc(-c3cccs3)n2Cc2ccccc2)c(=O)[nH]c1=O 3405647 DGPBRADIYPVGDT-UHFFFAOYSA-N 482.591 2.872 0 40 JFAB COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(I)c(OC)c(OC)c2)C1=O 8396406 ZYJUZSCSVCHIEC-LQGZHCLWSA-N 477.276 2.906 0 40 JFAB COc1ccccc1CNC(=O)C(=O)NC[C@H](c1cccs1)S(=O)(=O)c1cccs1 8601479 UOFXLFNPUOTEHF-QGZVFWFLSA-N 464.590 2.766 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CN1C(=O)N[C@@](C)(c2cccc3ccccc23)C1=O 8645315 LAKUVBMPUJRBOS-VWLOTQADSA-N 494.573 2.804 0 40 JFAB CCOc1ccc(NC(=O)CCNC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 9059503 WOCWBVJIEJWQEA-UHFFFAOYSA-N 459.568 2.631 0 40 JFAB CCn1cc(C(=O)N[C@@H](CC(C)C)C(=O)NCc2ccco2)c(=O)c2cc3c(cc21)OCO3 9134411 QULIDIVJWHQPCX-SFHVURJKSA-N 453.495 2.804 0 40 JFAB O=C([C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 9255282 XTGYNKLFZGMCRE-NRFANRHFSA-N 488.997 3.000 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)cc1 9662141 SKMOXXSWCUGBCY-RVDMUPIBSA-N 479.624 2.928 0 40 JFAB COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)N2CCN(c3ccccc3F)CC2)CC1 10078112 QKBGAAARALHSEY-UHFFFAOYSA-N 475.586 2.892 0 40 JFAB O=C(c1cncn1-c1ccccc1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 12549518 UDLRCQAUFVRQQN-UHFFFAOYSA-N 475.368 2.782 0 40 JFAB Cn1cnc2c1c(=O)n(CCCSc1nnc(-c3ccc(C(C)(C)C)cc3)o1)c(=O)n2C 12603645 WXWSOPWBNPPMMW-UHFFFAOYSA-N 454.556 2.964 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)CC2)cc1 12982748 JMZFWQSIVHFJMQ-INIZCTEOSA-N 460.552 2.745 0 40 JFAB Cc1nn(-c2ccc(N3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)nn2)c(C)c1C 13009414 HETUFMZMKRDLHB-UHFFFAOYSA-N 491.415 2.861 0 40 JFAB CC(C)[C@]1(C)NC(c2nc3ccccc3cc2C(=O)N2CCN(c3ccccn3)CC2)=NC1=O 13693014 UGHVNHBOJCBDDO-SANMLTNESA-N 456.550 2.883 0 40 JFAB COc1ccc(NC(=O)C[C@@H]2c3ccccc3C=CN2C(C)=O)cc1S(=O)(=O)N1CCOCC1 14252070 UTWQBMSCMUZKGT-OAQYLSRUSA-N 485.562 2.619 0 40 JFAB CCNC(=O)C[C@@H]1C(=O)N(Cc2cccs2)C(=S)N1CCc1ccc(OC)c(OC)c1 15321389 WOVRZGFKFKBWGE-QGZVFWFLSA-N 461.609 2.832 0 40 JFAB CCOC(=O)c1sc(NC(=O)CSc2nc(=O)n3ccc(C)cc3n2)c(C(=O)OCC)c1C 16689529 VVUWAVCSSVYHLU-UHFFFAOYSA-N 490.563 2.852 0 40 JFAB O=C(NCc1ccncc1)C(=O)NC[C@@H](c1cccs1)S(=O)(=O)c1ccc(Cl)cc1 17170027 GXHOOUNUGYKSFQ-SFHVURJKSA-N 463.968 2.744 0 40 JFAB CCN1CCN([C@@H](c2cc3ccc(C)c(C)c3[nH]c2=O)c2nnnn2Cc2ccc(OC)cc2)CC1 19941510 KFWPPPJZXCFJNX-VWLOTQADSA-N 487.608 2.915 0 40 JFAB COCCNC(=O)c1cc(OC)c(OC)cc1N(Cc1ccc(Cl)cc1)S(C)(=O)=O 22253894 NSWZZJZZCBDKHO-UHFFFAOYSA-N 456.948 2.700 0 40 JFAB COCCn1c(C)cc(O)c([C@@H](c2ccccc2F)N2CCN(c3ccccn3)CC2)c1=O 22697705 WQOMXPAYOCMWCX-XMMPIXPASA-N 452.530 2.954 0 40 JFAB Cc1cccc(CS(=O)(=O)N2CCC(C(=O)N3CCN(Cc4ccccc4)CC3)CC2)c1 24612006 KAZJNPSPADHMAT-UHFFFAOYSA-N 455.624 2.881 0 40 JFAB CCS(=O)(=O)N1CCC[C@H](C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)C1 25767292 TVOPOMVBVZMBPN-QHCPKHFHSA-N 455.624 2.982 0 40 JFAB COc1cc(OC)c(N2C[C@H](C(=O)OCCCn3c(=O)[nH]c4ccccc43)CC2=O)cc1Cl 26738611 RGNMKXDEEQNKCV-CQSZACIVSA-N 473.913 2.987 0 40 JFAB O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1nnc2ccccn12)c1cccs1 32859710 MDLOWKLGWBJFJC-LJQANCHMSA-N 458.547 2.972 0 40 JFAB Cc1ccc(-c2nn(CN(C)CC(=O)N[C@H]3CCS(=O)(=O)C3)c(=S)n2-c2ccc(C)cc2)cc1 40149149 COTZGVFDOUTQII-FQEVSTJZSA-N 499.662 2.880 0 40 JFAB COc1cc(/C=C/C(=O)NCc2cccc(NC(=O)N3CCCC3)c2)ccc1OCC(N)=O 40155343 BVMYGLJGVULATR-CSKARUKUSA-N 452.511 2.517 0 40 JFAB COc1ccc(C)cc1NC(=O)[C@@H]1CC(=O)Nc2nc(N3CCc4ccccc4C3)[nH]c(=O)c21 40390743 BCTVOLUQBHHUAF-QGZVFWFLSA-N 459.506 2.714 0 40 JFAB COC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)CN1CCN(c2ccccc2F)CC1 57058579 OCMROPBCPSYCFN-UHFFFAOYSA-N 470.501 2.872 0 40 JFAB CCn1cc(C(=O)N2CCC[C@H](C)C2)c(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)n1 67337266 PKFKPDQHMMJFTM-KRWDZBQOSA-N 480.034 2.939 0 40 JFAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1[C@H]1Nc2ccccc2C(=O)N1C[C@H]1CCCO1 103295033 WXUNQNUQKUULBZ-SXGZJXTBSA-N 464.975 2.950 0 40 JFAB COc1cc(N2CCN(C(=O)Cn3nc(-c4ncc[nH]4)c4cccnc43)CC2)ccc1Cl 116738881 ZIMLRKWQDLVPEK-UHFFFAOYSA-N 451.918 2.832 0 40 JFAB investigational CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 223402428 YLIWHCKHYIEECW-JOCHJYFZSA-N 493.601 2.934 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NC[C@H]1COc2ccccc2O1 225282124 HSNRVTSNFOBCON-IBGZPJMESA-N 474.579 2.759 0 40 JFAB Cc1ccccc1CN(C(=O)CN(c1cccc(F)c1)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C 225486463 RNPDWPBACASIJQ-SFHVURJKSA-N 463.575 2.842 0 40 JFAB CC(C)(C)OC(=O)N1CCC(O)(Cn2ncc3cc(-n4cc(C(=O)O)ccc4=O)ccc32)CC1 257327920 XDJVQUBVYIQKFI-UHFFFAOYSA-N 468.510 2.647 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3cccc(N4CCCC4=O)c3)C2)cc1 260897461 IPRJTSCQNKJCAV-FQEVSTJZSA-N 455.580 2.839 0 40 JFAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)cc1Cl 408588162 CSRMTASPNORGRY-GFCCVEGCSA-N 498.941 2.617 0 40 JFAB O=C(O)CN1C(=O)N/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)c(Br)c2)C1=O 408590832 IDRTYOCSUDFINF-OVCLIPMQSA-N 492.257 2.583 0 40 JFAB O=C(COc1ccc(S(=O)(=O)NC2CCCC2)cc1Cl)NCc1ccc2c(c1)OCO2 408597499 XBLYKXVQEOBRHU-UHFFFAOYSA-N 466.943 2.985 0 40 JFAB Cc1ccc(C)c(NC(=O)COc2ccc(N3C[C@@H](C(=O)NC[C@@H]4CCCO4)CC3=O)cc2)c1 408615833 SRXXDYYEZUNXPI-UGKGYDQZSA-N 465.550 2.969 0 40 JFAB COc1ccc(N([C@@H](C)C(=O)Nc2ccccc2C(=O)NCc2cccnc2)S(C)(=O)=O)cc1 408617258 FRVJHGVXAOAMGP-KRWDZBQOSA-N 482.562 2.813 0 40 JFAB COc1cccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c1 408653721 AMBTYTCUQBCFER-NZKJHGSESA-N 474.513 2.595 0 40 JFAB Cc1ccccc1NC(=O)COC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408654786 BSQJNTCJZFRKGQ-PDVDRFNYSA-N 458.514 2.895 0 40 JFAB Cc1ccc(C)c(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(Br)cc3)C2)c1 408660577 UQYMRUIBRUNZLN-MRXNPFEDSA-N 488.338 2.741 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCCC2)c1 408693449 VBZVZRJVRLOCHW-UHFFFAOYSA-N 478.523 2.536 0 40 JFAB CS(=O)(=O)NC[C@@H]1CCC[C@H]1NC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1c1cccs1 1633669461 IXFISDPWEDLUGV-DOIPELPJSA-N 461.653 2.798 0 40 JFAB Cc1c(Cl)ccc2c1NC(=O)[C@]21N[C@H](CCC(=O)O)[C@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]21 2226882 XPAYDXQEOBGJKP-VGHKVXAASA-N 459.930 2.566 0 40 JFAB COc1ccc(-c2nc3c4ccccc4n(CC(=O)NC(=O)NC4CCCCC4)c(=O)n3n2)cc1 3353900 QAYMXJCCVSFRCC-UHFFFAOYSA-N 474.521 2.878 0 40 JFAB O=C(COC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N[C@H]1CCCc2ccccc21 4165391 LXSOKMDNOLWKOR-PXNSSMCTSA-N 450.491 2.548 0 40 JFAB COc1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NC(=O)Nc4ccc(C(C)=O)cc4)CO[C@H]23)cc1 4235614 TYUQMAUSJYPCQM-DOIPELPJSA-N 455.467 2.803 0 40 JFAB biogenic,in-vitro COc1ccc(NC(=O)N[C@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5ccc(OC)cc5)n4)CO[C@H]23)cc1 5413715 HZMSOXVLDNIKFK-MYDTUXCISA-N 477.521 2.929 0 40 JFAB biogenic,in-vitro COc1ccc(OCCOC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1 8719299 ARVATLKBBCFTBR-UHFFFAOYSA-N 491.562 2.879 0 40 JFAB CCCc1cc(=O)oc2c3c(cc(OCC(=O)N4CCC(C(N)=O)CC4)c12)OC(C)(C)CC3 8877538 WFSUXSDHHYLHEY-UHFFFAOYSA-N 456.539 2.952 0 40 JFAB biogenic CCCCCn1c(=O)c2ccccc2n2c(CN3C(=O)c4ccccc4S3(=O)=O)nnc12 9130876 BAOUQQSFAJVVKO-UHFFFAOYSA-N 451.508 2.579 0 40 JFAB O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)NN1C(=O)NC2(CCCCC2)C1=O 9207606 QNPYRKYSQGRSFL-UHFFFAOYSA-N 477.550 2.707 0 40 JFAB COc1ccc(CC(=O)N[C@H](C)c2nnc(SCC(=O)N3CCc4ccccc43)n2C)cc1 9263356 IWHCSICCQVZQGL-MRXNPFEDSA-N 465.579 2.925 0 40 JFAB Cc1cccn2c(=O)c3c(nc12)N1CCCCC[C@H]1[C@@]1(C3)C(=O)NC(=O)N(C2CCCCC2)C1=O 9318834 PVDCIBODRXTEOS-SIBVEZHUSA-N 477.565 2.706 0 40 JFAB CC(=O)c1ccc(N2CCN(C(=O)CCNS(=O)(=O)c3ccc(F)c(Cl)c3)CC2)cc1 9353442 WIOVPMZCIDMNBM-UHFFFAOYSA-N 467.950 2.699 0 40 JFAB O=C(O)CC[C@H]1N[C@@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]12 9451488 CWARPMJJSVMONJ-YQYRJILISA-N 488.327 2.779 0 40 JFAB C[C@@H](NC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1)c1ccccc1 9507872 SHWRNMPUGDFSIJ-MRXNPFEDSA-N 488.591 2.727 0 40 JFAB COc1ccc(-n2c(-c3ccccc3)cn3c4c(=O)n([C@@H](C)C(C)=O)c(=O)n(C)c4nc23)c(OC)c1 9713338 MHHYRCNDIYXJND-HNNXBMFYSA-N 487.516 2.973 0 40 JFAB CCCOc1ccc(N2C(=O)C[C@@H](N3CCN(S(=O)(=O)c4ccc(C)c(C)c4)CC3)C2=O)cc1 9715889 PBZJIJXBUSZZTR-HSZRJFAPSA-N 485.606 2.731 0 40 JFAB COc1ccc(S(=O)(=O)Nc2nc(CC(=O)N3CCN(c4ccccc4F)CC3)cs2)cc1 9828623 DVMPHUQAXARKOU-UHFFFAOYSA-N 490.582 2.983 0 40 JFAB COc1ccc(CNC(=O)c2cc(C3CC3)nc3c2c(C)nn3[C@@H]2CCS(=O)(=O)C2)cc1OC 9865471 FTZDNFBAKSYTQR-QGZVFWFLSA-N 484.578 2.924 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(C(=O)NCCc3cccc(Cl)c3)CC2)cc1OC 9868079 IVBLUYYOJHVCPP-UHFFFAOYSA-N 467.975 2.616 0 40 JFAB COc1ccc(-c2nnc(O)c3c2[C@@H](c2ccc(OC)c(OC)c2)n2nnnc2N3)cc1OC 10297239 XFLPJCOQHPKLIS-HXUWFJFHSA-N 463.454 2.565 0 40 JFAB Cc1ccc(NC(=O)C[S@](=O)CC(=O)N(CC(=O)NC2CCCC2)c2cccc(F)c2)cc1 12472966 JXQRPPMLRCJZDB-MGBGTMOVSA-N 473.570 2.913 0 40 JFAB COc1ccc(C2=NN(C(=O)CN3C[C@@H](C(N)=O)Oc4ccccc43)[C@@H](c3ccco3)C2)cc1 12693198 CNYKPOQNADWBSW-OFNKIYASSA-N 460.490 2.719 0 40 JFAB C[C@H](C(=O)NC1CCCCC1)N(C(=O)C[S@](=O)CC(=O)Nc1ccc(F)cc1)C(C)(C)C 12710303 ZCLLFVSMBVVZSD-FTDQSSOUSA-N 467.607 2.977 0 40 JFAB COc1ccc(Br)cc1S(=O)(=O)N[C@@H](CN1CCOCC1)c1ccccc1 12800898 SMTVTFJKELRZQL-KRWDZBQOSA-N 455.374 2.810 0 40 JFAB CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(C)C)C(=O)O 12889467 BTHDWAPPKSVHBY-AYMMHLMVSA-N 475.611 2.791 0 40 JFAB biogenic CCc1c(C)nc2ncnn2c1N1CCC[C@@H](C(=O)NCCc2ccc(OC)c(OC)c2)C1 13085961 SVZWLXHYMNPOBK-GOSISDBHSA-N 452.559 2.588 0 40 JFAB CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCCCn1c(=O)[nH]c2ccccc21 13098385 WPRANGBBJAVQRP-IBGZPJMESA-N 465.959 2.919 0 40 JFAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1 13503214 OFCSTYJATXIDOA-GOSISDBHSA-N 469.991 2.933 0 40 JFAB COc1ccc(CCNC(=O)[C@@H](NC(=O)N2CCn3c2nc2ccccc23)C(C)C)cc1OC 13592230 MNAGBUYLTKQOHV-QFIPXVFZSA-N 465.554 2.967 0 40 JFAB O=C1[C@H]2C3C=CC([C@@H]4C(=O)N(Cc5ccc(F)cc5)C(=O)[C@H]34)[C@H]2C(=O)N1Cc1ccc(F)cc1 13778008 ZTCYOHJEFFIATK-IBVAPYCVSA-N 462.452 2.683 0 40 JFAB Cc1ccc(C)c(N2N=C(C(=O)Nc3ccc(S(=O)(=O)NC4=NCCC4)cc3)CCC2=O)c1 15525312 KYILTCWZOKUXCE-UHFFFAOYSA-N 467.551 2.896 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)COc1ccc(S(=O)(=O)N2CCCCC2)cc1 16194829 WAZMDNYJALUDRE-UHFFFAOYSA-N 492.550 2.683 0 40 JFAB COC(=O)[C@@H](C(=O)C(=O)N[C@@H]1Nc2ccc(C)cc2S1)c1nc2ccc(Cl)cc2nc1O 17216033 VIXLQFGANPCWNB-VFNWGFHPSA-N 472.910 2.741 0 40 JFAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCCN3CCN(C)CC3)cc2Cl)cc1 19932410 KILASCVHZLQRLC-UHFFFAOYSA-N 465.019 2.817 0 40 JFAB Cc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(C)(=O)=O)cc1 20236696 ZURSNJWNEOWIAX-UHFFFAOYSA-N 465.597 2.574 0 40 JFAB O=C(Nc1ccccc1C(=O)NC[C@@H]1CCCO1)c1ccc(CS(=O)(=O)N2CCCC2)cc1 20453300 ZBPOIJMRNHPYLG-FQEVSTJZSA-N 471.579 2.773 0 40 JFAB CCOC(=O)c1sc(-c2ccc(OC)c(OC)c2)cc1NC(=O)[C@H]1CCS(=O)(=O)C1 21600931 IROQHQZMPAJGKR-ZDUSSCGKSA-N 453.538 2.982 0 40 JFAB O=C(C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)N1CCN(Cc2cccs2)CC1 22466772 BGXVJWKHMQUPBF-UHFFFAOYSA-N 479.532 2.765 0 40 JFAB O=C(CSc1nnc(C2CCCCC2)o1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 22889769 UYDODOUFLWFKRF-IBGZPJMESA-N 472.567 2.720 0 40 JFAB CC(C)CN(C(=O)[C@@H](C)Oc1ccc(Br)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 24023126 FIPJIPWAMDGSOX-CQSZACIVSA-N 481.391 2.994 0 40 JFAB O=C1CCc2cc(C(=O)N3CCN(c4cnn(-c5ccccc5)c(=O)c4Cl)CC3)ccc2N1 25347668 UTGZBPWVMFQPOM-UHFFFAOYSA-N 463.925 2.733 0 40 JFAB CC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)CCCc3nc(-c4ccccc4)no3)CC2)c1 26001076 YERSUJDMNPVDAN-UHFFFAOYSA-N 482.562 2.795 0 40 JFAB COc1cccc(Cn2cc(NC(=O)c3ccn(Cn4cc(Br)cn4)n3)cn2)c1 28229440 CFOFZOVNVPLYML-UHFFFAOYSA-N 456.304 2.854 0 40 JFAB O=C(CNC(=O)NCc1ccc(F)cc1)NCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 29155129 ZFWXERKXQJAALJ-UHFFFAOYSA-N 495.521 2.972 0 40 JFAB CCOC(=O)c1ccc(NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)c(C)c1 30868422 YHSVHZGSQZRWJW-GOSISDBHSA-N 452.916 2.991 0 40 JFAB COc1cccc(C(=O)N2CCN(C(=O)[C@@H](C)NC(=O)Cc3cccc4ccccc34)CC2)c1 30898286 DZTQLIQVOKHUBN-LJQANCHMSA-N 459.546 2.880 0 40 JFAB CCN(C(=O)[C@@H](C)OC(=O)CCc1ccc(-c2ccccc2F)o1)[C@@H]1CCS(=O)(=O)C1 32824104 FKMLYFJZFHNRRO-HZPDHXFCSA-N 451.516 2.986 0 40 JFAB COC(=O)[C@@H]1[C@H](OC)[C@@H](OC(=O)CC(C)=O)C[C@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@@H]3C[C@H]12 61895086 QBZQSENKKXVNNZ-FRZVYIKOSA-N 498.576 2.811 0 40 JFAB CN(C)S(=O)(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2 65748842 APQFYOZKGBTDLY-UHFFFAOYSA-N 476.668 2.540 0 40 JFAB in-vitro O=C(Cn1ncn2nc(-c3ccc(Br)cc3)cc2c1=O)NCc1ccccc1F 67197339 PAUULZMRRROBGP-UHFFFAOYSA-N 456.275 2.776 0 40 JFAB COc1ccc(NC(=O)Cn2nc3c4cc(-c5ccc(C)cc5)nn4ccn3c2=O)c(OC)c1 85643073 VAUMIDKIVVXFRA-UHFFFAOYSA-N 458.478 2.775 0 40 JFAB O=C(CN1N=N[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]21)Nc1cc(F)ccc1F 101165722 LCYOPIJCGPQTQP-CVEARBPZSA-N 464.226 2.659 0 40 JFAB C[C@@H](C(=O)NCc1ccco1)N(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O 222707137 GPQDTHSHBQDKLJ-FQEVSTJZSA-N 483.590 2.775 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C 223874159 SAPCBSHXGZRTNI-QGZVFWFLSA-N 496.580 2.521 0 40 JFAB CC(C)C(=O)Nc1nnc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)s1 223961146 UJWXORASFFOBGG-UHFFFAOYSA-N 463.507 2.662 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 224528287 XHUKYOCMRYODBJ-JOCHJYFZSA-N 475.611 2.713 0 40 JFAB O=C(NCc1cccc(CN2CCOCC2)c1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 224756364 GYTIYKQQSDIAMP-OAQYLSRUSA-N 492.041 2.889 0 40 JFAB COc1ccccc1N1CCN(C(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)CC1 224884173 IQXWPJGPLPIRCD-UHFFFAOYSA-N 467.538 2.868 0 40 JFAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 225485764 FQQBFFNZGGFSGV-WIYYLYMNSA-N 485.606 2.943 0 40 JFAB Cc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(CC(N)=O)cc2)cc1 225999728 MAYUYBDZPGPVPV-UHFFFAOYSA-N 465.575 2.895 0 40 JFAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 260863275 BOFWJQQSLCRUFM-MOPGFXCFSA-N 475.611 2.793 0 40 JFAB O=C(c1nc([C@@H]2CCCN2c2ncccn2)n2ccccc12)N1CCN(c2ccccn2)CC1 306140896 VGIIYVKKTVVBEU-FQEVSTJZSA-N 454.538 2.823 0 40 JFAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCCn3ccnc3)c(C)c2)cc1 408675363 WUSLECMYNLHBQX-UHFFFAOYSA-N 458.540 2.586 0 40 JFAB COC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)N4CCOCC4)C3=O)o2)c(C)c1 409124495 HZBGZKMITOLWFQ-XDHOZWIPSA-N 470.503 2.937 0 40 JFAB O=C1NC(=O)/C(=C/c2cn(CC(=O)N3CCOCC3)c3ccc(Br)cc23)S1 409147865 WRIZDLSRKXVEIM-CHHVJCJISA-N 450.314 2.587 0 40 JFAB O[C@H]1CCN(CC2(O)CCN(c3cccc(F)c3)CC2)C[C@]1(O)COc1cccc(Cl)c1 585282678 MPGWNDQTWIARHL-UPVQGACJSA-N 464.965 2.687 0 40 JFAB CC(C)(C)c1cc(C(=O)NCCS(=O)(=O)N2CCCCC2)n(Cc2ccc(F)cc2)n1 2037846148 RIFXAEXSATZIOW-UHFFFAOYSA-N 450.580 2.914 0 40 JFAB Cc1cc(NC(=O)[C@H]2[C@@H]3C(=O)N(Cc4ccccc4F)[C@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@]2(C)O4)no1 1380921 UGZBXOLTQWMBEM-QFCPRUNTSA-N 496.539 2.716 0 40 JFAB O=S(=O)(c1ccccc1F)N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1 2644898 KBHODTKGXUGXSS-UHFFFAOYSA-N 453.344 2.828 0 40 JFAB CCOC(=O)CSc1nc2ccc(N3CCOCC3)cc2c(=O)n1Cc1ccc(OC)cc1 2976138 MYGCKTJFCFBCKX-UHFFFAOYSA-N 469.563 2.945 0 40 JFAB Cc1occc1-c1nnc(SCC(=O)NCCN2C(=O)CSC2=O)n1-c1ccccc1 3174183 HAFQTMOUURQRRM-UHFFFAOYSA-N 457.537 2.739 0 40 JFAB CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)sc(C)c1CC 3519295 BBZWWMDHIPMKHR-UHFFFAOYSA-N 488.971 2.892 0 40 JFAB COc1cc([C@H](c2sc3nc(C)nn3c2O)N2CCC3(CC2)OCCO3)cc(OC)c1OC 4078973 MIEVBZOYXJADIM-QGZVFWFLSA-N 476.555 2.759 0 40 JFAB CCN(CC)CCCNC(=S)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C[C@H]1CCCO1 6193149 JYQULKDOTCQMJR-HXUWFJFHSA-N 488.654 2.887 0 40 JFAB Cn1c(=O)c2c(nc(N3CCCCCC3)n2CCSc2nc3ccccc3o2)n(C)c1=O 6531103 VPYXFBKVULDVRU-UHFFFAOYSA-N 454.556 2.748 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(C)c3C)c(=O)n2[C@@H]1c1cccc(OC)c1 8451780 FDNBMNUTXVRHFM-WVWKGNOCSA-N 465.575 2.762 0 40 JFAB Cc1cccc(NS(=O)(=O)c2cc(NC(=O)CNC3=NS(=O)(=O)c4ccccc43)ccc2C)c1 8778970 LBASVLICCBWZRS-UHFFFAOYSA-N 498.586 2.781 0 40 JFAB CC[C@@H](C)c1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2O)cc1 9493915 GOVORNHZWDBHTP-OAHLLOKOSA-N 454.570 2.727 0 40 JFAB CN(C)S(=O)(=O)c1cccc(NC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)c1 9496699 XHZLTSNEXGYBOQ-UHFFFAOYSA-N 470.528 2.566 0 40 JFAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)NCCCn2ccnc2)C1 9667787 YYYURTHGOXEYFV-INIZCTEOSA-N 454.980 2.542 0 40 JFAB COc1ccc(NC(=O)COc2cccc(C(F)(F)F)c2)cc1S(=O)(=O)N1CCOCC1 10860280 GZAPLPZQTXGAEL-UHFFFAOYSA-N 474.457 2.752 0 40 JFAB Cc1cc(N2C(=O)CCS2(=O)=O)ccc1S(=O)(=O)Nc1ccc(Br)cc1 11858085 OVPWQDHIQYJMDA-UHFFFAOYSA-N 459.343 2.625 0 40 JFAB C[C@H](CSc1nc2ccccc2o1)Cn1c(N2C[C@H](C)O[C@@H](C)C2)nc2c1c(=O)[nH]c(=O)n2C 12140443 FXCITHKKIHIOOZ-KKUMJFAQSA-N 484.582 2.607 0 40 JFAB COC(=O)c1ccc2c(c1)s/c(=N/C(=O)C1CCN(S(=O)(=O)c3cccs3)CC1)n2C 12354622 JAKSFZSNRRVHPK-QZQOTICOSA-N 479.605 2.616 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(NS(=O)(=O)c3ccc(Br)cc3)CC2)cc1 12779073 KGYKEDNJIMKURP-UHFFFAOYSA-N 473.414 2.889 0 40 JFAB COc1ccccc1N(CC(=O)NC1CCCC1)C(=O)[C@@]1(C)CC(=O)N=C2C=CC(C)=CN21 13083004 ROYFQFWLSKPUGJ-RUZDIDTESA-N 450.539 2.950 0 40 JFAB Cc1cccc(NC(=O)CN(C[C@H]2CCCO2)C(=O)c2cc(S(=O)(=O)N(C)C)ccc2F)c1C 13102792 FLWFQOLOFYJJHX-GOSISDBHSA-N 491.585 2.953 0 40 JFAB CSCC[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)C(=O)NC1CCCC1 13690639 LYVCCNAFUCIOGV-FQEVSTJZSA-N 485.647 2.523 0 40 JFAB CCc1cccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc(OC(C)=O)cc3)C(=O)[C@@H]2[C@@H]2CCCN21 16032824 UHDGPGNZVLIZPB-KKPNIWNPSA-N 459.502 2.606 0 40 JFAB biogenic COCCCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3cccc4nsnc34)nnc12 19108508 OQAKIXNANRBDRI-UHFFFAOYSA-N 481.563 2.816 0 40 JFAB Cc1cc(S(=O)(=O)[C@@H](CNS(=O)(=O)c2c(C)noc2C)c2cccnc2)ccc1F 19797382 MUQSDCAKFRPXLD-SFHVURJKSA-N 453.517 2.627 0 40 JFAB CS(=O)(=O)N(CC(=O)N1CCN(Cc2ccccc2)CC1)c1cccc(C(F)(F)F)c1 19810108 MLNVCHQIWHEXME-UHFFFAOYSA-N 455.502 2.816 0 40 JFAB C[C@@H]1[C@@H](NC(=O)c2cnccn2)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3ccco3)[C@H](O)[C@@H]12 20466939 PRYGCQVVTIQNDW-MNCPABPMSA-N 454.571 2.944 0 40 JFAB biogenic,in-vitro CCOc1ccc(NS(=O)(=O)c2ccsc2C(=O)OC)cc1S(=O)(=O)N1CCCC1 22021508 JGHPYHGFLHYZIA-UHFFFAOYSA-N 474.582 2.519 0 40 JFAB COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)N2CC=C(c3c[nH]c4ncccc34)CC2)c1 22475607 BKAUYLMKZVQLAX-UHFFFAOYSA-N 455.492 2.614 0 40 JFAB COc1ccc(CCNC(=O)CN(Cc2ccco2)S(=O)(=O)c2ccc(Cl)nc2)cc1 22959134 HOYDWQWKLAQKCI-UHFFFAOYSA-N 463.943 2.886 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCSc4ccccc43)CC2)cc1 23707288 QOROXWBMIHQPOR-UHFFFAOYSA-N 461.609 2.531 0 40 JFAB Cc1ccc([C@@]2(c3ccccc3)NC(=O)N(CN3CCN(c4ncccn4)CC3)C2=O)cc1C 23956391 DDQKWFUWDVPRIX-AREMUKBSSA-N 456.550 2.669 0 40 JFAB O=C(c1oc2ccccc2c1COc1ccccc1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 23994696 DUDXFMJMZOPQQQ-GOSISDBHSA-N 454.548 2.957 0 40 JFAB CCOc1cc(/C=c2/sc3nc([C@@H]4COc5ccccc5O4)nn3c2=O)ccc1OC(C)=O 27020964 HCIWAXUVLPWTTN-ATASCALFSA-N 465.487 2.535 0 40 JFAB CC1(C)Cc2cccc(OCC(=O)N3CCC(NS(=O)(=O)c4cccs4)CC3)c2O1 30998681 QQSKUSZUGXUEFM-UHFFFAOYSA-N 450.582 2.810 0 40 JFAB CCc1c(C(=O)N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)cnn1-c1ccccn1 32913314 NDZDDLXMKXBKLF-UHFFFAOYSA-N 459.959 2.630 0 40 JFAB CN(C(=O)CN1CCN(C(=O)c2ccccc2)CC1)c1ccccc1C(=O)NCc1ccco1 35310673 FQQUICXBAJKMAV-UHFFFAOYSA-N 460.534 2.630 0 40 JFAB C[C@H]1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(C3CCCCC3)CC2)cc1 36317540 JHMRTGXGAYAZTL-IBGZPJMESA-N 469.673 2.889 0 40 JFAB COc1ccccc1Nc1nc2c(c(=O)[nH]1)[C@H](C(=O)Nc1ccc(NC(C)=O)cc1)CC(=O)N2 40400033 HSRDHZPSNHWQRH-OAHLLOKOSA-N 462.466 2.545 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc([C@H](C)NCC(=O)Nc2ccccc2C(=O)NC2CC2)cc1 58171261 CWTRXADGETYJER-KRWDZBQOSA-N 472.611 2.899 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3ccc(F)cc3)CC2)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1 67689583 ASTXWNFBTZEEMD-DEOSSOPVSA-N 498.555 2.836 0 40 JFAB O=C([C@@H]1COc2ccccc2O1)N1CCN([C@H]2CC(=O)N(c3cc(Cl)cc(Cl)c3)C2=O)CC1 101312772 FLFHCZZAFBFTLF-PXNSSMCTSA-N 490.343 2.610 0 40 JFAB Cc1c(Cl)cccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2)C1 138631826 MCOAYNAYZNZMBE-CQSZACIVSA-N 464.305 2.977 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 222504376 BPKOWXNZVXROGL-QGZVFWFLSA-N 466.003 2.886 0 40 JFAB CCCSc1nnc(NC(=O)[C@@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)s1 222817885 SLQJFTLPLJFQLC-LLVKDONJSA-N 458.587 2.605 0 40 JFAB CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O 222896003 XCGYREZHOZFVDT-HNNXBMFYSA-N 486.421 2.965 0 40 JFAB COc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O 223113062 CENRUTXKEAJRLH-IBGZPJMESA-N 489.638 2.836 0 40 JFAB CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 223488877 XLICHWFJSXGEDH-JOCHJYFZSA-N 477.602 2.968 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 224173129 JIWXAQFVTGIHGD-OAQYLSRUSA-N 485.606 2.863 0 40 JFAB O=C(Nc1ccc(N2CCOCC2)cc1)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1 225003248 HOMPWUOSAYRPTE-UHFFFAOYSA-N 461.559 2.843 0 40 JFAB O=C1CCC(=O)N1c1ccc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 225084351 BLBIZSMLTCGRGW-UHFFFAOYSA-N 467.469 2.870 0 40 JFAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225569494 JBCFVSXERPXGTQ-FFZOFVMBSA-N 459.974 2.923 0 40 JFAB CC(=O)NC1(CC(=O)N(C)C[C@@]2(O)CCCN(c3ccnc4ccncc34)C2)CCCCC1 257278606 OCXJKNPMQWALCD-VWLOTQADSA-N 453.587 2.649 0 40 JFAB CN(Cc1ccc(OCCOCCO)cc1)C[C@@H](O)Cn1c(C(F)(F)F)nc2ccccc21 257316787 VGZJXQFHXSKBBB-GOSISDBHSA-N 467.488 2.936 0 40 JFAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCN(c3ccccc3)CC2)cc1Cl 408618966 HEDWUENXHWFMCR-MRXNPFEDSA-N 451.976 2.754 0 40 JFAB COC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@H](C)C=CC[C@H]4C3=O)cc2)cc1 408669347 WDPPBUYNOOTDDW-QPJICYPMSA-N 476.485 2.970 0 40 JFAB NS(=O)(=O)c1ccc(-c2ccc(/C=c3\sc4nc(-c5cccc(Cl)c5)nn4c3=O)o2)cc1 2415117 NRKVPGUWRPWBPZ-WQRHYEAKSA-N 484.946 2.927 0 40 JFAB COc1ccccc1NC(=O)Cc1noc(COC(=O)c2cc(OC)c(OC)cc2OC)n1 2640088 RJHREHAAGNHDHP-UHFFFAOYSA-N 457.439 2.642 0 40 JFAB O=S(=O)(c1cccc(-c2nc3c4c5c(sc4nc(O)n3n2)CCCC5)c1)N1CCOCC1 3256271 DCLLLRLZWZTUIZ-UHFFFAOYSA-N 471.564 2.611 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3cccc(Cl)c3Cl)CC2)cc1 3529701 FDMGCANKQCXFNE-UHFFFAOYSA-N 471.362 2.992 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)Nc3ccc4c(c3)OCCCO4)CC2=O)cc1 9223732 UDMYWHICZODLCD-KRWDZBQOSA-N 487.578 2.870 0 40 JFAB CCOc1ccccc1[C@@H]1CC(c2ccc(NS(C)(=O)=O)cc2)=NN1S(=O)(=O)CC 9382135 DKAQJHIAYPSWJS-IBGZPJMESA-N 451.570 2.958 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(C(=O)N(c2ccc(OC)cc2)[C@@H]2C=CS(=O)(=O)C2)cc1 9416060 YINWMLDCVQSTTJ-LJQANCHMSA-N 478.592 2.683 0 40 JFAB O=C(CCSc1ccccc1)NC(=O)COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1 9464653 RNUZROHQDUZJHB-UHFFFAOYSA-N 457.476 2.665 0 40 JFAB CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)OCc1nnc(-c2ccccc2)o1 9466342 WNMVIMMPTAXTQG-HXUWFJFHSA-N 473.507 2.554 0 40 JFAB COc1ccc(C2(CN3C(=O)N[C@@H](CCC(=O)NC4CCCCC4)C3=O)CCOCC2)cc1 9481967 BZNOZDWWDPEEHP-NRFANRHFSA-N 457.571 2.893 0 40 JFAB COc1ccccc1S(=O)(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1 9490886 FTEFYJSVNNMPOI-UHFFFAOYSA-N 495.623 2.507 0 40 JFAB CCN(CC)S(=O)(=O)c1cc(NC(=O)CSc2nnc(C(F)(F)F)n2C)ccc1C 9631754 MLAFGWPTNHFMQW-UHFFFAOYSA-N 465.523 2.904 0 40 JFAB O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)Nc1ccccc1C(F)(F)F 9666039 HNJJFODZXVQCKC-UHFFFAOYSA-N 490.431 2.661 0 40 JFAB O=C(CCNC1=NS(=O)(=O)c2ccccc21)Nc1ccc(-c2csc(N3CCOCC3)n2)cc1 9856387 LPEWGGGERYNJPN-UHFFFAOYSA-N 497.602 2.714 0 40 JFAB CSc1nc2nc(C)c(CC(=O)N3CCC(C(=O)c4ccc5c(c4)OCCO5)CC3)c(C)n2n1 9991233 MDCCKHYJKCSPSU-UHFFFAOYSA-N 481.578 2.898 0 40 JFAB C[C@@H](OC(=O)CCS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1ccc(Br)cc1 10763815 ACYGPLVFBAOGKR-CYBMUJFWSA-N 498.351 2.955 0 40 JFAB O=C(c1cc2ccccc2oc1=O)N(Cc1ccc(Br)o1)[C@H]1CCS(=O)(=O)C1 11914050 SBRMFXUJKYQTMC-ZDUSSCGKSA-N 466.309 2.978 0 40 JFAB O=C(C1CCN([C@@H]2CCS(=O)(=O)C2)CC1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 12812082 WRVGNVUMIDRLEE-RUZDIDTESA-N 481.662 2.819 0 40 JFAB Cc1nn(CC(C)C)c(C)c1CCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 12819127 VCCXLLPPKIVRSJ-UHFFFAOYSA-N 450.580 2.761 0 40 JFAB O=C(C1CCN(S(=O)(=O)c2ccccc2F)CC1)N1CCC(C(=O)O)(c2ccccc2)CC1 12866020 XWOJIKISZBSQBB-UHFFFAOYSA-N 474.554 2.871 0 40 JFAB CC(C)[C@@H](NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)N[C@@H](C)C(=O)O 12885036 KIARNTANADSBPW-PKOBYXMFSA-N 475.586 2.685 0 40 JFAB biogenic CCOc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3COc4ccc(Cl)cc4C3)CC2)cc1 12972752 QGHCJEDZKHFSHQ-KRWDZBQOSA-N 464.971 2.823 0 40 JFAB CC(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1 12979262 XKKIUMQFBLICOY-NVXWUHKLSA-N 452.463 2.584 0 40 JFAB CCOC(=O)/C=C/c1ccc(NC(=O)c2ccc(OCC(=O)N3CCOCC3)c(OC)c2)cc1 13000241 XRRCVOXMMDYTMM-IZZDOVSWSA-N 468.506 2.761 0 40 JFAB COc1ccc([C@H](CNC(=O)CN2CCN(C(=O)C3CC3)CC2)c2c[nH]c3ccccc23)cc1 14093346 OMPLFAXCOFAZHW-QHCPKHFHSA-N 460.578 2.979 0 40 JFAB COc1ccc(CCN2C(=O)[C@@H]3[C@@H](C(C)C)N[C@]4(C(=O)Nc5c(Cl)cccc54)[C@@H]3C2=O)cc1OC 16024583 AEDJGYAMWXYUMV-JJEXOMBSSA-N 497.979 2.976 0 40 JFAB CCc1ccc(N2C[C@H](C(=O)NC[C@H](c3ccc(OC)cc3)N3CCOCC3)CC2=O)cc1 16044927 CXKIIGUFOSOLEW-ZJSXRUAMSA-N 451.567 2.800 0 40 JFAB COc1cc(OC)c(OC)cc1CNC(=O)CN1C(=O)N[C@](C)(c2ccc(C(C)C)cc2)C1=O 19191109 UTYYOGIISLJORP-RUZDIDTESA-N 469.538 2.919 0 40 JFAB Cc1cccc2cc([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(Cc4ccccc4)CC3)c(=O)[nH]c12 19826431 OZUPEJOCVUQPRO-JYFHCDHNSA-N 499.619 2.909 0 40 JFAB Cc1ccc(NC(=O)Cn2c(=O)n(CCC(=O)NCc3ccco3)c(=O)c3ccccc32)c(C)c1 20152884 ZRCHYRVIQMVFKA-UHFFFAOYSA-N 474.517 2.718 0 40 JFAB CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)CNCCCN2CCOCC2)c1 21554618 YNBQLSGXLCZVTF-UHFFFAOYSA-N 495.045 2.806 0 40 JFAB COc1ccc([C@@H](CNC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)N2CCOCC2)cc1 21805239 BZAJZMOYMLGEKJ-OAQYLSRUSA-N 465.506 2.925 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(CCNS(=O)(=O)c2cc(Cl)ccc2OC)cc1 22227941 UGMXDOPJURJIII-UHFFFAOYSA-N 461.005 2.900 0 40 JFAB Cc1ccc([C@H](CN2CCOCC2)NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 23866332 HARRWIOSNFWCSD-QHCPKHFHSA-N 457.596 2.583 0 40 JFAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCc2cccnc2)cc1C(=O)NC(C)C 26112374 MCFUAUKXYUFMAF-UHFFFAOYSA-N 482.562 2.959 0 40 JFAB CCn1nc(C)c2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2CC(=O)Nc1ccccc1OC 35374112 VOLYEJYMENGKJF-UHFFFAOYSA-N 465.485 2.523 0 40 JFAB C[C@@H](NC(=O)CSc1nnc(CCC(N)=O)n1C[C@@H]1CCCO1)c1cccc2ccccc12 36656891 ANMQGZSFIRMWOU-AEFFLSMTSA-N 467.595 2.998 0 40 JFAB Cc1cc(NC(=O)COc2ccccc2[C@@H]2CC(=O)N=C3NC=NN32)ccc1Br 38206928 RBEFPHXFYUPUMQ-INIZCTEOSA-N 456.300 2.951 0 40 JFAB CC1(C)S[C@@H]2c3ccccc3C(=O)N2[C@H]1C(=O)NCCC(=O)Nc1ccc2c(c1)OCCO2 43732625 PRYNDOBWAAJBIE-NZQKXSOJSA-N 467.547 2.951 0 40 JFAB CCOC(=O)c1ccc(NC(=O)Cn2nc3cc(C)nc(N4CCc5ccccc5C4)n3c2=O)cc1 67219668 WXFJDARQIHRDFJ-UHFFFAOYSA-N 486.532 2.578 0 40 JFAB O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)NCc1ccccc1N1CCOCC1 84504806 ZIILFYXWMZDTQQ-UHFFFAOYSA-N 471.623 2.947 0 40 JFAB COc1ccc(Cl)cc1N1C[C@@H](C(=O)OCC(=O)Nc2ccc(NC(C)=O)cc2)CC1=O 138700078 SVTGINPYYLEQJE-AWEZNQCLSA-N 459.886 2.842 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 223706658 CEHQQSDCCPUMOA-HNNXBMFYSA-N 469.966 2.799 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 223877170 STSLFYKJRVWGQL-SFHVURJKSA-N 463.575 2.698 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 223994533 ZDVPZRKWTDYACK-GOSISDBHSA-N 493.601 2.934 0 40 JFAB O=C(NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(CN2CCCCC2)cc1 224459875 MQRKFNQFQKSHOX-UHFFFAOYSA-N 487.622 2.502 0 40 JFAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N[C@@H](C)COc1ccccc1OC 225483934 BPCKRRKKPOSARO-QFBILLFUSA-N 450.557 2.832 0 40 JFAB CC1CCN(c2cc(N3Cc4ccccc4C3)nc(NC(=S)NCCN3CCOCC3)n2)CC1 225904119 IJXQGDFSAFPFCC-UHFFFAOYSA-N 481.670 2.852 0 40 JFAB CC(=O)N(C)[C@H]1CC2(CCN(C(=O)COc3cc(C)c(Cl)c(C)c3)CC2)OC[C@]1(C)O 257282925 OVXDBZMRBIPFBF-UGKGYDQZSA-N 452.979 2.715 0 40 JFAB Cc1cccc(CN(C(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)[C@H](C)C(=O)NC(C)C)c1 260744356 OHQXXAOSNSKKCJ-HXUWFJFHSA-N 474.627 2.550 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccc(Cl)cc43)c(=O)n2[C@H]1c1ccc(F)cc1 409109555 HERDCDFOLXIVHZ-HQMFNGAOSA-N 497.935 2.913 0 40 JFAB CCN1CCN(C(=O)CN(c2ccccc2)S(=O)(=O)c2cc(Br)ccc2OC)CC1 409318326 UUDQVZORURVNJD-UHFFFAOYSA-N 496.427 2.817 0 40 JFAB Cc1ncccc1C(=O)N1CCO[C@](COc2cccc(Cl)c2)(CC(=O)N2CCOCC2)C1 585287465 XMQTWJOJLSDPIE-XMMPIXPASA-N 473.957 2.583 0 40 JFAB Cc1cc(Cl)c2c(c1)[C@]1(N[C@@H](CCC(=O)O)[C@H]3C(=O)N([C@H](C)c4ccccc4)C(=O)[C@H]31)C(=O)N2 2129799 HWJONCYPAWENCD-SMIMCYAMSA-N 481.936 2.995 0 40 JFAB biogenic Nc1nc(SCC(=O)Nc2ccc(Br)cc2)[nH]c(=O)c1NC(=O)c1ccco1 2712509 JXVLOTISGRKFLW-UHFFFAOYSA-N 464.301 2.691 0 40 JFAB CCC[C@@H](C(=O)NC1CCCCC1)N(C[C@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1 4400528 LMAVNIGBPQYFML-IRLDBZIGSA-N 497.633 2.729 0 40 JFAB O=C(CCCNS(=O)(=O)c1ccc2c(c1)OCCCO2)NCCc1c[nH]c2ccccc12 8735588 RAKSWMSOQFKFNB-UHFFFAOYSA-N 457.552 2.747 0 40 JFAB COc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2[C@@H]2CCS(=O)(=O)C2)cc1OC 8917256 ZSZADGWUENMWMT-JLTOFOAXSA-N 455.488 2.543 0 40 JFAB Cc1cc(C)n(CCCNC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c2)n1 9117956 PTADBHQASCPFIS-UHFFFAOYSA-N 499.612 2.970 0 40 JFAB O=S(=O)(Nc1ccc(N2CCOCC2)cc1N1CCOCC1)c1ccc(Br)s1 9220022 STFXKKPHKKRAJC-UHFFFAOYSA-N 488.429 2.985 0 40 JFAB O=C1Nc2ccccc2S[C@@H]1CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 9245742 CHTFRXAGPNKBDM-OAQYLSRUSA-N 471.604 2.511 0 40 JFAB O=C([C@H]1CC(=O)N(c2cccc3ccccc23)C1)N1CCN(S(=O)(=O)c2cccs2)CC1 9253518 YTBVVXZFOKQAPZ-SFHVURJKSA-N 469.588 2.787 0 40 JFAB O=S(=O)(Nc1cc(Cl)ccc1N1CCCC1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 9339363 BFIOMVWBQIJDFN-UHFFFAOYSA-N 486.015 2.762 0 40 JFAB CN(C)C1(CNC(=O)c2cc(S(=O)(=O)NC3CC3)ccc2Br)CCCCC1 9516167 RNPIYGUTQDJKQZ-UHFFFAOYSA-N 458.422 2.884 0 40 JFAB COc1ccc(C(=O)OCCN2C(=O)c3ccccc3C2=O)cc1S(=O)(=O)N1CCCC[C@@H]1C 9582929 MUAQZMFXYZZEKO-INIZCTEOSA-N 486.546 2.711 0 40 JFAB Nc1nc(COC(=O)[C@H]2CC(=O)N(Cc3ccccc3Cl)C2)nc(Nc2ccccc2)n1 9669407 OCTXDPMDABYGHV-HNNXBMFYSA-N 452.902 2.943 0 40 JFAB CCOC(=O)Cn1c(=O)c2c(nc3n(-c4ccc(F)cc4)c(-c4ccccc4)cn23)n(C)c1=O 9713361 XAQWRCMICAZHQL-UHFFFAOYSA-N 461.453 2.508 0 40 JFAB CC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(CCOc1cccc(C)c1)c1c(C)cccc12 9872111 JWSQTQZPOYBSFX-HSZRJFAPSA-N 452.536 2.884 0 40 JFAB CCNc1nnc(SCC(=O)NN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)s1 9995142 CJBWOZORXKTHSZ-UHFFFAOYSA-N 468.564 2.589 0 40 JFAB C[C@H]1CCc2c(sc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3cccs3)c2C(N)=O)C1 10186985 QCDBNEWZPUIFGP-AAEUAGOBSA-N 453.611 2.825 0 40 JFAB C[C@H]1CN(C(=O)Cn2cc(S(=O)(=O)CC(=O)N3CCc4ccccc43)c3ccccc32)C[C@@H](C)O1 10459873 YPPZMQWVDNGOPZ-KDURUIRLSA-N 495.601 2.640 0 40 JFAB CCN(CC)S(=O)(=O)c1cc(NC(=O)CSc2nnnn2-c2ccccc2)ccc1C 12540718 YGLSNJKXXQKJBB-UHFFFAOYSA-N 460.585 2.732 0 40 JFAB O=S(=O)(c1ccccc1C(F)(F)F)N1CCN(C[C@@H](O)COc2ccccc2F)CC1 13145736 ZCHOCWJXTRZZKB-OAHLLOKOSA-N 462.465 2.591 0 40 JFAB Cc1cc(C)cc(-n2nnnc2SCC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)c1 13399782 NEJRMPZEJZOQGD-LJQANCHMSA-N 450.524 2.665 0 40 JFAB CC[C@@H](C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1ccc(F)cc1 13502857 WGQOJRCIYQUUOA-NRFANRHFSA-N 473.526 2.825 0 40 JFAB COCCN(C(=O)CCC(=O)Nc1cc(C)on1)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccccc1C 13505848 HZRDMYUUOIVLIN-NTKDMRAZSA-N 486.569 2.522 0 40 JFAB COCCNC(=O)[C@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1OC 13508466 BLLXFDYIWNSVIL-QHCPKHFHSA-N 463.494 2.570 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccccc3C(=O)NC(C)C)C2)cc1 13677514 IXOQRCQLNGCPJY-KRWDZBQOSA-N 459.568 2.873 0 40 JFAB O=C(c1cccc(S(=O)(=O)NC2CC2)c1)N1CCN(Cc2nc3ccccc3s2)CC1 18017962 OOMKQXGLQSYPJF-UHFFFAOYSA-N 456.593 2.695 0 40 JFAB CC/C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)OC)=C1/C(=O)NC(=O)N(Cc2ccccc2)C1=O 20566443 FZPKGRKCKXUMSX-OBVHCKHUSA-N 474.517 2.784 0 40 JFAB CCOC(=O)[C@H]1C(=O)N(CCOC)c2nc3ccccc3n2[C@H]1c1cc(OC)ccc1OC 20802490 ZIKZPVDNJTUTMS-RTWAWAEBSA-N 453.495 2.815 0 40 JFAB O=C(Nc1cccc(S(=O)(=O)NC2CC2)c1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 22472485 PBYTXIIURGCSNA-HNNXBMFYSA-N 498.026 2.820 0 40 JFAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)N[C@H]1CCCc2ccccc21 25194200 AOFXHGDHXZPYCS-IBGZPJMESA-N 484.549 2.617 0 40 JFAB C[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)C3CCN(C(=O)c4ccco4)CC3)cc2)C[C@@H](C)O1 26768547 REXOLXULKCYWFX-IAGOWNOFSA-N 475.567 2.568 0 40 JFAB CC[C@H](NC(=O)CCc1c(C)c2cc3c(C)coc3c(C)c2oc1=O)C(=O)NCCC(=O)O 30822657 GHIJJMBNRQDCFV-SFHVURJKSA-N 456.495 2.883 0 40 JFAB COc1cccc(C(=O)N2CCN(C(=O)[C@H](C)NC(=O)Cc3cccc4ccccc34)CC2)c1 30898289 DZTQLIQVOKHUBN-IBGZPJMESA-N 459.546 2.880 0 40 JFAB Cc1nc2c(C(=O)NC[C@@H]3CCCO3)nc(-c3ccc(F)cc3)cc2n1[C@H]1CCS(=O)(=O)C1 32616493 VWTPMWSWQSREKN-ROUUACIJSA-N 472.542 2.814 0 40 JFAB COc1cccc(CNC(=O)c2nsc(C(=O)N3CCN(c4ccccc4F)CC3)c2N)c1 33171940 NFVIUBLZERFRML-UHFFFAOYSA-N 469.542 2.765 0 40 JFAB CSCC[C@H](NC(=O)COc1ccccc1)C(=O)NC1CCN(C(=O)c2ccccc2F)CC1 36392711 CZTGZVYESISRLX-QFIPXVFZSA-N 487.597 2.863 0 40 JFAB CCCCN1C(=O)C[C@@H](C(=O)N2CCN(C(=O)c3ccco3)CC2)[C@H]1c1ccc(OC)cc1 47874191 NCHMHFMZDWGKLZ-NFBKMPQASA-N 453.539 2.963 0 40 JFAB CCOC(=O)c1c(C)[nH]c(C(=O)CN2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)c1C 89984770 WFZDGIDYITWJMO-UHFFFAOYSA-N 467.975 2.651 0 40 JFAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Br)cc(OC)c3O)C2=O)o1 105691696 ZOTVMLJATFAQOY-SDQBBNPISA-N 451.229 2.636 0 40 JFAB CC(=O)N1c2ccc(S(=O)(=O)NC[C@@H](c3ccccc3Cl)N3CCOCC3)cc2C[C@H]1C 106265848 VKUKISKCGBGYJS-MWTRTKDXSA-N 478.014 2.989 0 40 JFAB CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)COc1ccc(I)cc1 222818683 DNLLQZFADLTWNW-AWEZNQCLSA-N 482.318 2.842 0 40 JFAB O=C(O)c1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)cc1 223154159 VZWHQLQAHCAWMJ-GOTSBHOMSA-N 477.590 2.875 0 40 JFAB COC(=O)c1cccc(S(=O)(=O)NCc2nc(-c3cccc(Br)c3)no2)c1 223354400 UBFLBPJFJUJDKD-UHFFFAOYSA-N 452.286 2.764 0 40 JFAB COc1ccc(S(=O)(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)cc1C(=O)N1CCCCC1 223850278 QKWXSFKBMBCTFZ-INIZCTEOSA-N 480.608 2.764 0 40 JFAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)N[C@@H](C)c3ccc(S(C)(=O)=O)cc3)CC2)cc1 223865729 SMSZEPUZAZTOLE-SFHVURJKSA-N 478.636 2.818 0 40 JFAB Cc1ccc(N(CCCC(=O)NCc2ccc(CN3CCOCC3)cc2)S(C)(=O)=O)cc1 224575583 SIRVOLIDOQJIBY-UHFFFAOYSA-N 459.612 2.690 0 40 JFAB CC(C)CNC(=O)c1ccccc1NS(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1 225212767 VWPJXTQYEGKFDF-UHFFFAOYSA-N 459.553 2.977 0 40 JFAB CS(=O)(=O)N(CCCC(=O)NCCSc1ccccc1)c1ccc2c(c1)OCCO2 225347488 HONIXAHQYJIJHO-UHFFFAOYSA-N 450.582 2.913 0 40 JFAB CCN(CC(=O)N(C)Cc1cc(OC)c(OC)c(OC)c1)S(=O)(=O)c1cc(F)ccc1OC 226069421 CXRUXLCRSRUHOC-UHFFFAOYSA-N 484.546 2.529 0 40 JFAB COC(=O)[C@]1(CCSC)N[C@H](c2cccs2)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21 245229677 CXLBCXITWVXHHO-ISJRUSPKSA-N 488.587 2.634 0 40 JFAB COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@H](C(=O)C(C)(C)C)N1N=Cc3ccccc3[C@@H]21 247859835 VWYSPLKAONQQSG-JSXRDJHFSA-N 459.502 2.967 0 40 JFAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@H]3[C@H]3C=CC=NN23)cc1OC 253487019 CTPICXKAIHYEHS-RCOXNQKVSA-N 465.893 2.954 0 40 JFAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C 260899491 ODQRTYUSEOMNRD-OALUTQOASA-N 492.617 2.771 0 40 JFAB CC(=O)c1cccc(N(CC(=O)N2CCN(C/C=C/c3ccccc3)CC2)S(C)(=O)=O)c1 408614647 FXDWDGOVZNMGHT-JXMROGBWSA-N 455.580 2.513 0 40 JFAB Cc1ccc(C(=O)N2CCC(NC(=O)N3CCN(Cc4nc(O)c5ccccc5n4)CC3)CC2)cc1 589778331 CSTMQDOMLYNDJS-UHFFFAOYSA-N 488.592 2.776 0 40 JFAB O=C(OC[C@@H](O)[C@@H]1O[C@@H](c2ccccc2)O[C@H](COC(=O)c2ccccc2)[C@@H]1O)c1ccccc1 5732572 PBDQBYAPPGCVBX-TXDQRGGKSA-N 478.497 2.905 0 40 JFAB CC(C)CCNC(=O)[C@@H](c1ccncc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1 6076935 PUMLHRWNFVTKRK-LJQANCHMSA-N 466.567 2.770 0 40 JFAB O=S(=O)(c1ccc(F)cc1)N1CCC[C@H](c2nc(O)c3nnn(Cc4ccccc4)c3n2)C1 6161944 VWHBBYLHMDDKQP-INIZCTEOSA-N 468.514 2.683 0 40 JFAB CN1C(=O)N(C)[C@]2(c3ccccc3)N=c3s/c(=C\c4ccccc4)c(=O)n3N[C@]12c1ccccc1 8829157 GYXFTTSHYSNUQB-MLGJGCJCSA-N 481.581 2.619 0 40 JFAB O=C(CCCn1c(=O)oc2ccccc21)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 8896318 KXWIVOIAULHIPV-UHFFFAOYSA-N 470.485 2.902 0 40 JFAB COc1ccc(C(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(Cl)cc3Cl)C2)cc1 8927424 OCNBQFBBARVGAP-ZDUSSCGKSA-N 465.289 2.921 0 40 JFAB O=C(CSc1nnc(N2CCCCC2)n1-c1ccccc1)NC(=O)[C@H]1COc2ccccc2O1 9206382 NZOJZXCDBJGKDL-HXUWFJFHSA-N 479.562 2.833 0 40 JFAB Cc1n[nH]c(=O)c2c(NC(=O)CSc3ccc(S(=O)(=O)N4CCCCCC4)cn3)oc(C)c12 9209268 DNIGTFCJSGHJHH-UHFFFAOYSA-N 491.595 2.823 0 40 JFAB CC[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2nc(S(C)(=O)=O)ncc2Cl)cc1 9431686 ISAAEPNCJSJWPZ-AWEZNQCLSA-N 487.003 2.739 0 40 JFAB O=C(CSc1nnc(NC(=O)[C@H]2CC(=O)N(c3ccc(F)cc3)C2)s1)NCc1ccco1 9517963 WXCDYYPXHZEPPS-LBPRGKRZSA-N 475.527 2.670 0 40 JFAB CCOC(=O)c1c(C2CC2)csc1NC(=O)COC(=O)CNS(=O)(=O)/C=C/c1ccccc1 9562549 STBAKPPBHOIOSQ-ZHACJKMWSA-N 492.575 2.874 0 40 JFAB CCNc1ccc(S(=O)(=O)N(CC)CC)cc1NS(=O)(=O)c1ccc2c(c1)OCCO2 9612580 IBIYRITZOUPBTK-UHFFFAOYSA-N 469.585 2.721 0 40 JFAB O=C(NCc1cn2ccccc2n1)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1 9642777 LPINTPXJBUZFAP-UHFFFAOYSA-N 450.476 2.794 0 40 JFAB COc1cccc(NC(=O)Cn2c(=O)n(Cc3ccc(Cl)cc3)c(=O)c3ncccc32)c1 9660676 NSYDEVAARKDAGV-UHFFFAOYSA-N 450.882 2.907 0 40 JFAB COc1ccc(-n2nnc3c(N4CCN(C(=O)c5ccc(Br)cc5)CC4)ncnc32)cc1 9850127 RMQQROBCOLXKIS-UHFFFAOYSA-N 494.353 2.944 0 40 JFAB COC(=O)C1=C(CS(=O)(=O)c2ccc3c(c2)CCCC3)NC(=O)N[C@H]1c1ccc(O)c(OC)c1 10273647 YLDCLXFMCLXYHA-QFIPXVFZSA-N 486.546 2.535 0 40 JFAB O=C(COC(=O)c1sccc1S(=O)(=O)NC1CC1)Nc1ccnn1Cc1cccc(Cl)c1 10569209 STLHLJCXKDVYLH-UHFFFAOYSA-N 494.982 2.883 0 40 JFAB CC(=O)N1CCC2(CC1)CC(=O)c1ccc(OCC(=O)Nc3ccc4c(c3)OCO4)cc1O2 12296408 MNAZPGAUENJHEP-UHFFFAOYSA-N 452.463 2.779 0 40 JFAB biogenic CC[C@H](C(=O)Nc1ccccc1C)n1c(=O)c2c(C(=O)N3CCCCC3)cc(C)nc2n(C)c1=O 12418484 VRXYAHHESAKQHL-HXUWFJFHSA-N 477.565 2.928 0 40 JFAB O=C(c1ccc2ccccc2n1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 12677114 ZAYSFMWJECKNAJ-UHFFFAOYSA-N 453.520 2.543 0 40 JFAB O=C(Nc1cccc(-n2cnnn2)c1)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl 12749960 NPMYMUNNFCTIQK-UHFFFAOYSA-N 453.311 2.662 0 40 JFAB CN(Cc1c(F)cccc1Cl)C(=O)CSc1nnc(-c2ccco2)n1CCC(N)=O 12768551 ZKUMUZNQHASHFX-UHFFFAOYSA-N 451.911 2.957 0 40 JFAB C[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)NCc2ccc(OCC(F)(F)F)cc2)C1=O 12771036 AOLQJSUOSMUAMT-FQEVSTJZSA-N 453.392 2.850 0 40 JFAB Cc1cc(CN2CCN(C(=O)c3ccc(NS(=O)(=O)c4ccc5c(c4)OCCO5)cc3)CC2)no1 12791659 UILFLACIRHETOZ-UHFFFAOYSA-N 498.561 2.513 0 40 JFAB Cc1ccc(NC(=O)[C@@H](OC(=O)C2=CN3CCS(=O)(=O)N=C3C=C2)c2ccccc2)cc1 12993697 NHQYZJUCSRGGQO-NRFANRHFSA-N 451.504 2.716 0 40 JFAB CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCC1 13064130 JAZHEIISTITWBF-OAQYLSRUSA-N 468.558 2.982 0 40 JFAB COc1ccc(N2C[C@H](c3nnc(NC(=O)CCS(=O)(=O)c4ccccc4)s3)CC2=O)cc1 13944625 BJJLGBHFZIGGEC-OAHLLOKOSA-N 486.575 2.870 0 40 JFAB C[C@@]1(c2ccc(OC(F)F)cc2)NC(=O)N(CC(=O)Nc2ccc(N3CCCC3=O)cc2)C1=O 14158186 IXGCRPDDUQULGL-QHCPKHFHSA-N 472.448 2.821 0 40 JFAB COc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1S(=O)(=O)NC(C)C 15591236 CNKAAUWXXVAFNT-UHFFFAOYSA-N 451.976 2.998 0 40 JFAB CCOc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2ccccc2C)cc1 17315213 CXYMOLAZEBKNSY-UHFFFAOYSA-N 492.561 2.673 0 40 JFAB O=C(O)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(I)cc1 19203409 MVLKUOWQUKEMEY-INIZCTEOSA-N 470.288 2.747 0 40 JFAB CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCN(C)CC3)cc2c1 19941440 XWOJXLXZACEDAD-QHCPKHFHSA-N 461.545 2.601 0 40 JFAB Cc1cccc(C)c1NC(=O)CN1CCN(CC(=O)NCCc2ccc(OC(F)F)cc2)CC1 23302786 IJSMZVFIRXEZAX-UHFFFAOYSA-N 474.552 2.820 0 40 JFAB O=C(N[C@@H](CC(=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1)c1ccccc1)c1ccccc1Cl 23866237 RCGUUKAEZMQGRP-KNQAVFIVSA-N 490.025 2.533 0 40 JFAB C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)Nc1ccc(C(=O)c3nccn3C)cc1)C2=O 24596930 DZVOTJWFSWYLRX-OYLFLEFRSA-N 451.527 2.726 0 40 JFAB CN(C)c1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CN(Cc1ccco1)Cc1ccco1 32753422 FXAGZVFCAXJSBW-UHFFFAOYSA-N 460.556 2.830 0 40 JFAB Cc1cc(NC(=O)C2=Cc3cc(Br)ccc3OC2)n([C@H]2CCS(=O)(=O)C2)n1 32772400 WNVOMNLLQNVKLU-HNNXBMFYSA-N 452.330 2.728 0 40 JFAB CN(CC(=O)Nc1ccccc1C(=O)NCCc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1 35999786 AHCVTCGINZGTFB-UHFFFAOYSA-N 469.545 2.966 0 40 JFAB CN(C)S(=O)(=O)c1ccc(C(=O)N2CCC[C@H](c3nnc(-c4ccc5c(c4)OCO5)o3)C2)cc1 38899736 IDJDKGSKSXFPTH-KRWDZBQOSA-N 484.534 2.735 0 40 JFAB COc1cc(OC)cc(C(=O)N2CCC(C(=O)NCCc3ccc(OC)c(OC)c3)CC2)c1 46899468 VMNHRTXINBSCDJ-UHFFFAOYSA-N 456.539 2.932 0 40 JFAB Cn1cc(C(=O)Nc2ccc(F)cc2)c(S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)n1 49400445 ZPJKRVUJHITCQV-UHFFFAOYSA-N 477.949 2.976 0 40 JFAB O=S(=O)(c1cccnc1)N1CCN(Cc2cc(Br)ccc2OC(F)F)CC1 58016913 HXSWURQRJLWUMA-UHFFFAOYSA-N 462.316 2.952 0 40 JFAB CCCC(C)(C)NC(=O)Cn1cc(I)c(=O)c(I)c1 95957688 XAGKILDOIGVMQW-UHFFFAOYSA-N 488.107 2.752 0 40 JFAB CCOC(=O)Cn1/c(=N/C(=O)c2ccc3ccccc3c2)sc2cc(S(N)(=O)=O)ccc21 100877648 YTAFFDAOAHRMFN-GYHWCHFESA-N 469.544 2.808 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O 222459383 MHRACTSZKSWBJI-MRXNPFEDSA-N 496.427 2.687 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O 222698223 KCPPBGSMOWKNFU-CQSZACIVSA-N 472.394 2.923 0 40 JFAB NC(=O)Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc2Cl)cc1 222825659 BZDSLVPNXXRWKG-UHFFFAOYSA-N 465.959 2.560 0 40 JFAB COc1ccc(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1 223107573 JREZQUPDUWPFNJ-IBGZPJMESA-N 489.638 2.836 0 40 JFAB O=C(CSCc1ccc(Cl)cc1)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 224431527 ICIZGWGVACSWFS-UHFFFAOYSA-N 485.027 2.789 0 40 JFAB CS(=O)(=O)N(CCCC(=O)NCc1ccccc1CN1CCCC1=O)c1ccccc1F 224680425 FMGPDCCANKPMLW-UHFFFAOYSA-N 461.559 2.811 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)O 225748421 GCCCUBMMAKJUAO-DEVSCXNHSA-N 452.532 2.895 0 40 JFAB CCOC(=O)C1(c2ccc(NC(=O)CN(C)S(=O)(=O)c3ccc(OCC)cc3)cc2)CC1 226044570 MIUJEVHJWYDCGF-UHFFFAOYSA-N 460.552 2.939 0 40 JFAB COC(=O)C1=C(C)N=c2sc(=Cc3ccccc3Cl)c(=O)n2[C@@H]1c1ccc(C(=O)OC)cc1 254846401 UMBFZIIHIIOXSR-HXUWFJFHSA-N 482.945 2.848 0 40 JFAB CC(=O)N[C@@]12CN(C(=O)c3cccc(Cn4ccnc4)c3)CC[C@@H]1[C@@H](c1ccccc1)N(C)C2 257213299 CGYUQSPQXFQDQQ-SLQPCKNISA-N 457.578 2.955 0 40 JFAB Cc1cc(C(=O)N2CC[C@@](O)(CN(C)Cc3ccc(F)cc3)C2)nc(C2(C)CCN(C)CC2)n1 257219359 DGNGJGBRLDLFQP-AREMUKBSSA-N 469.605 2.616 0 40 JFAB COc1cccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)[C@H](C)C(=O)NC(C)(C)C)c1 260745509 BYPVPDICLCMKTA-LJQANCHMSA-N 489.638 2.956 0 40 JFAB COC(=O)c1c(NC(=O)CN(c2cccc(C(C)=O)c2)S(C)(=O)=O)sc2c1CCC2 408627964 RZFIIHXEMNYPKS-UHFFFAOYSA-N 450.538 2.631 0 40 JFAB CN(c1cccc(NC(=O)CCCN(c2ccc(Cl)cc2)S(C)(=O)=O)c1)S(C)(=O)=O 408694873 IRUXEFAQISDSCO-UHFFFAOYSA-N 474.004 2.921 0 40 JFAB CCN1C(=O)N/C(=C/c2cc(I)c(OC)c(I)c2)C1=O 409236887 GOJPXZTYDUYRTF-UXBLZVDNSA-N 498.058 2.817 0 40 JFAB NC(=O)COc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(F)c(F)c2F)C1=O 409355293 CHNGAKYPDURGOA-VGOFMYFVSA-N 465.409 2.643 0 40 JFAB Cc1cc(N2CCN([C@H]3C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C3)CC2)n(-c2ccccc2)n1 504710794 MUJPYBZGXSPVDF-PMACEKPBSA-N 455.559 2.765 0 40 JFAB CC(=O)N1CCN(CC2(O)CCN(c3ccc(F)cc3)CC2)C[C@](O)(COc2cc(C)cc(C)c2)C1 585288123 WXWLBHPXJGEPID-MUUNZHRXSA-N 499.627 2.748 0 40 JFAB CCCC(=O)N[C@@H](NC(=S)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl 2129661 XHCAKSWEVHXUQE-MKBNYLNASA-N 465.834 2.755 0 40 JFAB O=C(NCCN1CCOCC1)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=S)[nH]c2c1 3051885 TUIFEJDDXZHZAF-UHFFFAOYSA-N 458.971 2.823 0 40 JFAB CN1CCCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c2)CC1 3308285 DQROCWBFDYGWID-UHFFFAOYSA-N 495.020 2.768 0 40 JFAB COc1cc(OC)cc(C(=O)NCC(=O)OCC(=O)c2cc(C)n(Cc3ccco3)c2C)c1 3352918 PKEZCNRSBXICJA-UHFFFAOYSA-N 454.479 2.919 0 40 JFAB NS(=O)(=O)c1cc(C(=O)OCC(=O)Nc2ccc(N3CCCCC3)cc2)ccc1Cl 3377997 XAUXHTFIQDTUBS-UHFFFAOYSA-N 451.932 2.773 0 40 JFAB Cc1nn(CC(=O)N2c3ccccc3OC[C@H]2c2ccccc2)c(C)c1S(=O)(=O)N(C)C 9365910 IDCOYDYUTWJARD-FQEVSTJZSA-N 454.552 2.917 0 40 JFAB O=C(COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(F)c(F)c1 9390475 JYXTVWITZSKIFC-KRWDZBQOSA-N 458.870 2.953 0 40 JFAB O=C(CCNC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)NCc1cccc(Cl)c1 9435334 KCRFMYGZKQTMNV-UHFFFAOYSA-N 463.987 2.563 0 40 JFAB CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)Nc2cccc(OC)c2)c2ccccc21 9519575 QOALDALWQYJEFT-UHFFFAOYSA-N 457.552 2.931 0 40 JFAB O=C(CSc1ccc2nnc(CCNC(=O)c3ccccc3)n2n1)Nc1ccccc1F 9578308 HVIQNFWMIAKKSR-UHFFFAOYSA-N 450.499 2.967 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)NCc3ccc(S(N)(=O)=O)s3)cc2)c1 9855150 FDPOXPNGFHICNU-UHFFFAOYSA-N 479.605 2.743 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(OC)ccc3Br)CC2)cc1 9871294 IXQZFPVELQLPHU-UHFFFAOYSA-N 469.357 2.613 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(NC(=O)[C@@H]3COc4ccc(Cl)cc4C3)CC2)cc1 11192604 VFDAURSPBNTZAK-INIZCTEOSA-N 464.971 2.869 0 40 JFAB O=C(Cn1nc(-c2cccs2)c2sc(N3CCOCC3)nc2c1=O)NCc1ccccc1 11666260 XMWZCUHRKXORND-UHFFFAOYSA-N 467.576 2.735 0 40 JFAB Cn1c(=O)c2c(SCC(=O)Nc3cccc(C(F)(F)F)c3)nc(C3CC3)nc2n(C)c1=O 11758111 NRBPFWUITBKZOD-UHFFFAOYSA-N 465.457 2.654 0 40 JFAB O=C(CCC(=O)N1CCC(c2ccccc2)=N1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 12612763 PJZTYCAOQBEGCT-UHFFFAOYSA-N 454.552 2.826 0 40 JFAB O=C(COc1ccc(-c2nnco2)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 12804575 DEHFZDRCYWGPJN-UHFFFAOYSA-N 482.562 2.527 0 40 JFAB COCCn1c(C)cc(C(=O)COC(=O)[C@H]2CC(=O)N(CCc3ccc(OC)c(OC)c3)C2)c1C 12950745 YSZKEIIARXYMNP-FQEVSTJZSA-N 486.565 2.586 0 40 JFAB CC[C@H](C(=O)NCc1ccco1)N(Cc1ccc(F)cc1)C(=O)CNS(=O)(=O)c1ccccc1 13503351 WMYZUDBIYHBHPW-JOCHJYFZSA-N 487.553 2.821 0 40 JFAB COc1ccc([C@H](c2nnnn2C[C@H]2CCCO2)N2CCN(c3ccccc3F)CC2)cc1 13504452 GEADHIJDGWQAMA-NFBKMPQASA-N 452.534 2.911 0 40 JFAB COCCNC(=O)[C@H](c1ccc(C)o1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21 13508390 OJCBPHFBVZWKJD-QFIPXVFZSA-N 467.551 2.927 0 40 JFAB CC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)[C@@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)cc1 14125665 ONMQPDIOQFSEDX-FUHWJXTLSA-N 483.546 2.621 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)/C=C/c2cc(Cl)c3c(c2)OCCCO3)CC1 14180271 TVWLDFLEPZQSKN-SNAWJCMRSA-N 481.958 2.652 0 40 JFAB CCCCC(=O)N1CCN(C(=O)c2cn(C[C@H]3CCCO3)cc3c(=O)n(-c4ccccc4)nc2-3)CC1 17269813 NDBANPBUIGTBMB-OAQYLSRUSA-N 491.592 2.792 0 40 JFAB CCOC(=O)c1ccccc1NC(=O)Cn1c(=O)n(CCc2ccccc2)c(=O)c2ncccc21 17306729 DZMXLHYARHHNSZ-UHFFFAOYSA-N 472.501 2.616 0 40 JFAB COc1ccc(S(=O)(=O)N(C)CC(=O)N[C@@H](C)c2cccc(Br)c2)cc1OC 20013075 RYUXRTLBHBPPOI-ZDUSSCGKSA-N 471.373 2.964 0 40 JFAB COc1ccc(CCNC(=O)CN2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1OC 21848610 SRILIRMZVYDPMW-UHFFFAOYSA-N 497.617 2.522 0 40 JFAB O=C(CCc1ccc(S(=O)(=O)N2CCCC2)cc1)NC[C@H](c1ccc(F)cc1)N1CCOCC1 23562030 MFMQFAWBOWSWMM-XMMPIXPASA-N 489.613 2.733 0 40 JFAB CCCN(C(=O)c1nn(-c2ccccc2C(F)(F)F)c(C)cc1=O)[C@H]1CCS(=O)(=O)C1 26770248 QIDZHLVJBRNMQW-AWEZNQCLSA-N 457.474 2.599 0 40 JFAB Cc1sc2nc(CN3CCOCC3)n(CC(=O)Nc3cc4c(cc3Cl)OCO4)c(=O)c2c1C 32858383 BERZXMKPPOVJLO-UHFFFAOYSA-N 490.969 2.928 0 40 JFAB Nc1c(N2CCCC2)c(=O)n(CC(=O)Nc2ccc(Br)cc2)c(=O)n1Cc1ccccc1 32958199 FPNYIJMDOWPXKQ-UHFFFAOYSA-N 498.381 2.642 0 40 JFAB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1sc2nc3n(c(=O)c2c1C)CCC3 32999518 BQQCOXGHISLETE-UHFFFAOYSA-N 467.551 2.772 0 40 JFAB COc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)N1CCN(CC(=O)N2CCCC2)CC1 35336403 GBPBUECUMHXMDG-UHFFFAOYSA-N 473.577 2.928 0 40 JFAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1N1CCN(C(=O)c2csc(-c3ccccc3)n2)CC1 56936013 OGVLBXUSTKWQOU-IBGZPJMESA-N 485.635 2.945 0 40 JFAB CCN1C(=O)C(=O)N(CC(=O)N2N=C3/C(=C\c4ccco4)CCC[C@H]3[C@H]2c2ccco2)C1=O 96491889 LYTVDZFYWCCAOU-CASPYFOFSA-N 450.451 2.806 0 40 JFAB O=C(O)CN1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5ccc(Cl)cc5)[C@@H]34)[C@@H]2C1=O 217630340 FXXPMNMDMFDBKP-MNNAGPFQSA-N 476.963 2.648 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 222377760 KEFDZILKCORJPJ-OAHLLOKOSA-N 469.966 2.717 0 40 JFAB COc1ccc(N(CC(=O)NCCOc2cccc3ccccc23)S(C)(=O)=O)cc1OC 223518998 YGCCNXCIIULAJG-UHFFFAOYSA-N 458.536 2.818 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(C)(=O)=O 223699879 IJPHLQKVZOLUNZ-OAHLLOKOSA-N 469.966 2.799 0 40 JFAB CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O 224607947 OGHIAEVZNLYXEA-QHCPKHFHSA-N 489.638 2.837 0 40 JFAB COc1ccc(S(=O)(=O)NCc2cccc(CN3CCCCC3)c2)cc1C(=O)N1CCOCC1 224666644 VSVUELFQGOUZIY-UHFFFAOYSA-N 487.622 2.632 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)Cn1ccc(=O)c2cc(Br)ccc21 225919573 MGYDHSODGNOPRT-UHFFFAOYSA-N 478.368 2.961 0 40 JFAB CC(=O)N1[C@H]2C[C@@]3(C)[C@@H]1CCC[C@H]3N(S(=O)(=O)c1cn(C)nc1C)[C@H]2Cc1ccccc1 257212471 CDOBVFZMSRHTKP-WFYLZJEKSA-N 456.612 2.892 0 40 JFAB CC(C)(C)c1ccc(OCC(N)=O)c(CN2CCC[C@@H]3[C@H]2CCCCN3S(C)(=O)=O)c1 257296775 REIQBVGQIMZYLU-WOJBJXKFSA-N 451.633 2.627 0 40 JFAB O=C(NC1CCCC1)N1CC[C@H](NCc2ccccc2)[C@]2(CC(C(=O)N3CCCC3)=NO2)C1 306135536 OUFZGYUGCHMWQM-DHLKQENFSA-N 453.587 2.640 0 40 JFAB CCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(NC(C)=O)cc3)CC2=O)cc1 408666310 HGDLPXGPRAUSKF-SFHVURJKSA-N 481.505 2.747 0 40 JFAB CN(Cc1ccc(OCC(=O)Nc2ccccc2C(=O)N2CCCCC2)cc1)S(C)(=O)=O 408702999 LUEMEGVJAPMXFB-UHFFFAOYSA-N 459.568 2.722 0 40 JFAB CO[C@@H]1CN(C(C)=O)C[C@H](CC(C)C)N(C(=O)c2cccc(Cl)c2)CCCCOC[C@@H](O)[C@H]1O 643551589 XBXHOGCCPRFYEC-OLKYXYMISA-N 499.048 2.593 0 40 JFAB CC(C)CC(=O)N1CCCN(C(=O)CCNC(=O)c2cccnc2)CCNCc2ccccc21 643557472 NUUSZZGQKCNXIE-UHFFFAOYSA-N 465.598 2.603 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(F)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1OC 1062107 OYGJAVOFBMWGNO-AFHVAHMMSA-N 482.533 2.955 0 40 JFAB O=c1c2ccccc2nnn1CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1 2660103 PYCOMWAHDJNYTO-UHFFFAOYSA-N 484.563 2.766 0 40 JFAB C[C@@H](C(=O)NCCS(=O)(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1 3104380 WVKBNXDSYLMBKS-LBPRGKRZSA-N 450.365 2.746 0 40 JFAB COc1ccc(Nc2nnc(SCC(=O)NC(=O)[C@@H]3COc4ccccc4O3)s2)cc1 3373611 LOWRBMBWVONIEE-INIZCTEOSA-N 458.521 2.865 0 40 JFAB CC(C)c1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NS(=O)(=O)c4cccs4)CO[C@H]23)cc1 4235723 YIDGVDILAABKJU-QFHJOOASSA-N 452.554 2.933 0 40 JFAB biogenic,in-vitro COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)NCCc4ccc(OC)c(OC)c4)ccc3c2=O)cc1 4791443 ACANJSGGBICEKK-UHFFFAOYSA-N 489.528 2.736 0 40 JFAB biogenic CC(=O)c1cccc(NC(=O)[C@@H](C)OC(=O)[C@@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)c1 8762254 WQEHTVHOAQZCJI-SJLPKXTDSA-N 483.546 2.621 0 40 JFAB CCOC(=O)c1sc(NC(=O)COC(=O)CNC(=O)C2CCCCC2)c(C(=O)OCC)c1C 8774358 NFLAMWCWTZFAFU-UHFFFAOYSA-N 482.555 2.588 0 40 JFAB aggregator CC(=O)Nc1ccc(NC(=O)COC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)cc1 8878677 FGWQQUFZHHJAQR-UHFFFAOYSA-N 478.482 2.818 0 40 JFAB COc1cc(OC)cc(-c2nnc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(C)cc3)o2)c1 8893390 XUTDSGTZFHKPRL-IBGZPJMESA-N 472.523 2.854 0 40 JFAB Cc1ccccc1C(=O)NN1C[C@@H](C(=O)OCC(=O)c2ccc(Br)cc2)CC1=O 8927455 LIAQOYXDVHXWJL-HNNXBMFYSA-N 459.296 2.677 0 40 JFAB C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)N(C)CC(=O)Nc3ccc(F)c(F)c3F)cc2)C[C@@H](C)O1 9168970 ISJLDBBBBJXKAM-ZIAGYGMSSA-N 499.511 2.613 0 40 JFAB CCN(C(=O)CN1CCCSc2ccccc21)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9368298 FTTMLMSEMBQXPD-UHFFFAOYSA-N 465.579 2.522 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCN(CC(=O)Nc3cc(C)nn3-c3ccccc3)CC2)cc1 9580613 MMNJFANDDMUISL-UHFFFAOYSA-N 467.595 2.824 0 40 JFAB O=C(Cc1ccc(N2CCCC2=O)cc1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 9613716 LPHHZOLUZXIHFT-LDADJPATSA-N 453.564 2.501 0 40 JFAB COC(=O)c1c(NC(=O)COC(=O)[C@H]2CCCCN2S(=O)(=O)c2ccccc2)sc(C)c1C 9664370 QFIMOWJNCOEMHL-QGZVFWFLSA-N 494.591 2.877 0 40 JFAB COc1cccc(-n2nnc3c(N4CCN(C(=O)COc5ccc(Cl)cc5)CC4)ncnc32)c1 9850966 AAAVJVHQAFCOKX-UHFFFAOYSA-N 479.928 2.600 0 40 JFAB CCCNS(=O)(=O)c1cc(C(=O)NCCc2ccc(OC)c(OC)c2)ccc1N1CCCC1 10009853 GVTHVGWPMDTQKP-UHFFFAOYSA-N 475.611 2.965 0 40 JFAB COC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2cc(F)ccc2OC)CC1 10303150 VYBSDFTVLYYFQY-UHFFFAOYSA-N 450.488 2.660 0 40 JFAB CCCc1cc(=O)oc2c(C)c(OCC(=O)NCC(=O)N3CC[C@]4(O)CCCC[C@H]4C3)ccc12 11867001 FUCOAYIAWPBVSC-AFMDSPMNSA-N 470.566 2.703 0 40 JFAB biogenic CC(=O)c1ccc(N2CCN(C(=O)NC[C@@H](c3cccs3)N3CCOCC3)CC2)c(F)c1 12591687 PGSKZDNIYRIZPX-NRFANRHFSA-N 460.575 2.995 0 40 JFAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)CSCc1nc2sc3c(c2c(=O)[nH]1)CCC3 12622067 GYGUQVUKIZYGRQ-OAHLLOKOSA-N 457.577 2.607 0 40 JFAB COc1ccc(Br)cc1S(=O)(=O)NCc1ccc(CN2CCOCC2)cc1 12783256 QYBSRSWONBXLFF-UHFFFAOYSA-N 455.374 2.768 0 40 JFAB CC[C@H](c1nnnn1C[C@@H]1CCCO1)N(CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13496013 QAHPPMOIRKIBLA-LEWJYISDSA-N 454.575 2.646 0 40 JFAB O=C([C@@H]1CC(=O)N(c2cccc3ccccc23)C1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 13986392 CQQLHZDQYMVJQF-LJQANCHMSA-N 487.585 2.607 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)N[C@H](C)c3ccc4c(c3)OCO4)CC2=O)cc1 14023336 PDVISTDZJDLTOY-AEFFLSMTSA-N 487.578 2.676 0 40 JFAB O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)N1CCC[C@@H](c2nc3ccccc3s2)C1 14184325 QQJHYWBQEPYRHH-QGZVFWFLSA-N 486.619 2.649 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NCc2c(C)nn(-c3ccccc3)c2C)cc1 14231456 YUYVHSUZFCQHHY-QHCPKHFHSA-N 468.579 2.967 0 40 JFAB Cc1ccc(N2C(=O)N(CN3CCCN(S(=O)(=O)c4ccc(F)cc4)CC3)C(=O)[C@@H]2C)cc1 14245713 JUCXRGZPCSNGQK-SFHVURJKSA-N 474.558 2.645 0 40 JFAB CCOc1ccc(-n2nnc3c(N4CCN(C(=O)c5ccc(Br)o5)CC4)ncnc32)cc1 15884083 LIUWPIGBPRCPGO-UHFFFAOYSA-N 498.341 2.927 0 40 JFAB CCN(CC)C(=O)c1cccc(NS(=O)(=O)c2sc(C(=O)OC)c(C)c2C(=O)OC)c1 16122763 OABCHIWKDFJPHX-UHFFFAOYSA-N 468.553 2.913 0 40 JFAB CS(=O)(=O)N(CC(=O)N1CCN(c2ccc(F)cc2)CC1)c1cccc(C(F)(F)F)c1 16248277 JSWHTHUKQIIOCZ-UHFFFAOYSA-N 459.465 2.959 0 40 JFAB CCOC(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2S(=O)(=O)N2CCOCC2)cc1 22250177 ZFBVJVLSGGWMOJ-UHFFFAOYSA-N 482.942 2.555 0 40 JFAB O=C(COc1ccc(Cl)cc1S(=O)(=O)N1CCOCC1)N[C@@H]1CCCc2ccccc21 22250475 QWQRUQOPRAELFW-LJQANCHMSA-N 464.971 2.934 0 40 JFAB CN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)Cc2ccccc2)CC1 22403966 QOFCLRNCLFDCPE-UHFFFAOYSA-N 456.612 2.794 0 40 JFAB CCOc1ccc(OCC(=O)N2CCN(c3ncnc4cc5c(cc34)OCCO5)CC2)cc1 28558762 GUSIOZFEOXOXBG-UHFFFAOYSA-N 450.495 2.527 0 40 JFAB Cc1ccc(S(=O)(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)cc1 31497872 IPOWERGRFHFGQM-DYESRHJHSA-N 466.625 2.969 0 40 JFAB O=C(O)CCCN1C(=O)[C@H]2[C@@H]3C[C@H]([C@H]2C1=O)[C@H]1Sc2[nH]c(=O)sc2C2(CCCCC2)[C@H]31 32594746 MVYUPMVLFWOTID-GFBOILITSA-N 462.593 2.845 0 40 JFAB C[C@@H](NS(=O)(=O)c1c(Cl)cccc1Cl)C(=O)Nc1ccc(F)c(NS(C)(=O)=O)c1 32909869 RUBNWJZKGHRMNI-SECBINFHSA-N 484.358 2.810 0 40 JFAB C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OC)c1O[C@@H](C)C(=O)OC 33562970 BWYZPWUEVGXJNT-DZBQEORWSA-N 498.488 2.837 0 40 JFAB O=C(NCCn1ncc2c(NCCc3ccccc3)ncnc21)[C@H]1CC(=O)N(c2ccc(F)cc2)C1 35590572 VDIDSOMVPJTHMD-IBGZPJMESA-N 487.539 2.789 0 40 JFAB CN(C)S(=O)(=O)c1ccc(C(=O)N2CCN(Cc3nc(-c4ccco4)cs3)CC2)cc1 35596833 PHWNAEBQANDPAC-UHFFFAOYSA-N 460.581 2.611 0 40 JFAB COc1ccc2c(C)c(CCC(=O)NCc3ccc(S(=O)(=O)N(C)C)cc3)c(=O)oc2c1 40146142 YAOMDLHCKYKTQQ-UHFFFAOYSA-N 458.536 2.609 0 40 JFAB CCOc1ccccc1[C@@H]1NC(=O)NC(CN2CCN(c3ccccc3C)CC2)=C1C(=O)OC 57415794 GXZDZBZHNDQRGO-DEOSSOPVSA-N 464.566 2.997 0 40 JFAB COc1ccc([C@@H](CNC(=O)CNC(=O)c2cc3c(s2)CCCC3)N2CCOCC2)cc1OC 62613277 DVDUKKSFYSTTJT-LJQANCHMSA-N 487.622 2.564 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3ccc(C)cc3)CC2)NC(=O)N[C@H]1c1ccccc1OC 67287633 XQZJRBNPMWNAJR-DEOSSOPVSA-N 464.566 2.997 0 40 JFAB COC(=O)COCC(=O)NC[C@@H]1C=C(C)[C@H](CC(=O)NCc2ccc(F)cc2)C[C@H]1C(C)C 77261636 SZHYNSJPBZMXRP-ONTIZHBOSA-N 462.562 2.992 0 40 JFAB biogenic,in-vitro COC(=O)C[C@@H](NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1cccc(Br)c1 83884608 OJHXBSGPSIYFAY-DRMAHVMPSA-N 484.416 2.895 0 40 JFAB COCCn1/c(=N/C(=O)c2ccc(N3C(=O)CCC3=O)cc2)sc2cc(C(=O)OC)ccc21 100872425 FCFWDRYLLWRZKE-VHXPQNKSSA-N 467.503 2.530 0 40 JFAB CC(=O)N/C(=C/c1ccccc1)C(=O)OCC(=O)Nc1cccc(I)c1 104371258 HGHIIDLZIRUORD-LICLKQGHSA-N 464.259 2.950 0 40 JFAB COc1ccc(-c2nnc(NC(=O)[C@@H](C)N(c3ccc4c(c3)OCCO4)S(C)(=O)=O)s2)cc1 223175420 JFUZVVHWAZCOJA-CYBMUJFWSA-N 490.563 2.778 0 40 JFAB O=S(=O)(c1ccc(CNC(=S)Nc2nccc(-c3cccs3)n2)cc1)N1CCOCC1 225220471 DSVZVJIHKCWQHQ-UHFFFAOYSA-N 475.621 2.713 0 40 JFAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1cc(OC)c(OC)c(OC)c1 225623502 JYCFARDTDYALTM-SFHVURJKSA-N 466.556 2.582 0 40 JFAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 225711576 QZNOITBJDAFLPK-QFIPXVFZSA-N 474.627 2.631 0 40 JFAB CC[C@@H](NC(=S)Nc1cccc(N(C)S(C)(=O)=O)c1)c1ccc(S(C)(=O)=O)cc1 225724061 PWEQCUHJSTWPRF-GOSISDBHSA-N 455.627 2.924 0 40 JFAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCSc2nc(C)n[nH]2)C2CCCCC2)cc1 226000252 PHNVWNNNWZTCIB-UHFFFAOYSA-N 451.618 2.653 0 40 JFAB O=C(NCCSc1nc(-c2ccccc2)n[nH]1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 226081960 QMMDAKWBUDCZMR-KRWDZBQOSA-N 489.598 2.920 0 40 JFAB CSc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)cc1 260810908 LCIYUEMICKDWBY-MRXNPFEDSA-N 477.608 2.577 0 40 JFAB C[C@H](NC(=O)[C@H](C)N(c1ccc(Cl)cc1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 260949525 XMGWZHSXSNRMKL-KBPBESRZSA-N 458.989 2.775 0 40 JFAB CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 261019265 VVLTUGHQLPBIAH-RTWAWAEBSA-N 473.639 2.990 0 40 JFAB COc1cccc(NC(=O)CSc2nnc(CNC(=O)COc3c(C)cccc3C)n2C)c1 409061505 DQNKGVKUBFEPMT-UHFFFAOYSA-N 469.567 2.867 0 40 JFAB CN(C)[C@H](CNC(=O)NCC1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccsc1 520283973 TYRGRMPWJJGHTD-HXUWFJFHSA-N 450.630 2.751 0 40 JFAB COc1cccc(-c2ccc3c(c2)NC(=O)CN2CCN(C(=O)c4cccnc4)C[C@@H]2CO3)c1 1772594685 KXCBGBMENGCXSL-OAQYLSRUSA-N 458.518 2.915 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(F)c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 693444 OKMXTCMYMWKTCL-BYHQVZLYSA-N 466.490 2.666 0 40 JFAB COc1cccc(-c2nnn(CC(=O)Nc3cc(OC)c(NC(=O)c4ccco4)cc3OC)n2)c1 919667 ADGBVMMMINTWBF-UHFFFAOYSA-N 478.465 2.850 0 40 JFAB NC(=O)C1CCN(c2nc3ccccc3nc2NS(=O)(=O)c2ccc(Br)cc2)CC1 3222200 FHBJMYFUUMMLCL-UHFFFAOYSA-N 490.383 2.895 0 40 JFAB O=S(=O)(Cc1ccccc1)N1CCC[C@H](c2nc(O)c3nnn(Cc4ccc(F)cc4)c3n2)C1 6173179 DFZUMOGVTBKONU-SFHVURJKSA-N 482.541 2.824 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)c(OC)c3)c(=O)n2[C@@H]1c1cccc(OC)c1 6488319 SPVMDOBDPWIZGJ-FNUHDPNESA-N 480.542 2.521 0 40 JFAB Cc1ccccc1N1C[C@@H](c2nnc(NC(=O)CN3C(=O)c4ccccc4C3=O)s2)CC1=O 9198423 XNHYDBSIHQSKKV-AWEZNQCLSA-N 461.503 2.602 0 40 JFAB CC(=O)Nc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1 9439166 CBJSMLQKYOEBGH-UHFFFAOYSA-N 471.491 2.512 0 40 JFAB CCCCN(C(=O)CN1CCCSc2ccccc21)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 9469867 VFWOBSFIKFKTAB-UHFFFAOYSA-N 459.616 2.910 0 40 JFAB C[C@@H]1CCC[C@@H](NC(=O)COC(=O)c2cc(S(=O)(=O)NCc3ccccc3)ccc2O)[C@@H]1C 9539646 SHTJWOVRUQXQMA-CBGDNZLLSA-N 474.579 2.968 0 40 JFAB CCCCn1c(N)c(N(Cc2ccco2)C(=O)c2cc(Cl)c3c(c2)OCO3)c(=O)[nH]c1=O 9730451 ADPHCTYMBLRZPM-UHFFFAOYSA-N 460.874 2.741 0 40 JFAB O=C(c1cc(=O)c2ccccc2o1)N1CCN(c2ncnc3c2nnn3-c2ccc(Cl)cc2)CC1 9849991 PHTNXQLWSAAEFJ-UHFFFAOYSA-N 487.907 2.933 0 40 JFAB CCCCN1C(=O)CC[C@@H](C(=O)NCc2ccc(S(N)(=O)=O)cc2)[C@@H]1c1ccc(OC)cc1 9948914 RXOJGAFFTDNRGY-GGAORHGYSA-N 473.595 2.739 0 40 JFAB COc1ccc(N2CCn3c2nc2c3c(=O)n(Cc3ccc(Br)cc3)c(=O)n2C)cc1 10249656 MDTRGOQBFABPJV-UHFFFAOYSA-N 482.338 2.868 0 40 JFAB CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)Nc3ccc(F)cc3)CC2)c1 10263325 WNTHZDXXWYZCRC-INIZCTEOSA-N 476.526 2.999 0 40 JFAB COc1ccc(Cl)cc1N1C[C@@H](C(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)CC1=O 10967445 DOLXCIBNBFJCBF-HIFRSBDPSA-N 450.944 2.982 0 40 JFAB C[C@@H](NC(=O)CN1C(=O)N[C@](C)(c2ccc3c(c2)OCCO3)C1=O)C12CC3CC(CC(C3)C1)C2 11316304 DAAPUEQUMNYJCG-YZRCCWSCSA-N 467.566 2.946 0 40 JFAB Cn1cc(C(=O)N2CCN(C(=O)CC3CCCCC3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 11666161 BDQPJNVBMFZHKO-UHFFFAOYSA-N 461.566 2.931 0 40 JFAB CN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc54)cc3)c2C(N)=O)C1 11667732 FAVLYAHCEIIPCE-UHFFFAOYSA-N 496.614 2.839 0 40 JFAB Cc1cc(NC(=O)COc2ccccc2F)n(-c2nc3c(cnn3-c3ccc(F)cc3)c(=O)[nH]2)n1 12444329 JDXVGPAOWHDTGN-UHFFFAOYSA-N 477.431 2.899 0 40 JFAB Cc1sc2nc(CS[C@H](C)C(=O)N(CC(C)C)[C@@H]3CCS(=O)(=O)C3)[nH]c(=O)c2c1C 13016309 PJFWPVGCDJTTRC-HUUCEWRRSA-N 471.670 2.895 0 40 JFAB O=C(CN1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1)Nc1cc(Cl)ccc1Cl 13037971 ZJNQOTFHLNNQEI-LJQANCHMSA-N 450.322 2.916 0 40 JFAB CC(C)CN(C(=O)CN1CCCc2ccccc21)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 13038841 QFFYIYBMPXNCFL-UHFFFAOYSA-N 461.566 2.609 0 40 JFAB CC(C)c1ccccc1-n1c(SCC(=O)N[C@H]2CCS(=O)(=O)C2)nc2ccccc2c1=O 13147657 FGQPEWZHCDTKCS-INIZCTEOSA-N 471.604 2.905 0 40 JFAB CC[C@@H](C(=O)Nc1cccc(N(C)S(C)(=O)=O)c1)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714652 DYAFBLIHGGMJOR-SFHVURJKSA-N 474.004 2.919 0 40 JFAB Cc1cc(NC(=O)[C@H](CCS(C)(=O)=O)N2C(=O)c3ccccc3C2=O)ccc1Br 14796512 VMCJQJPBZFLNFF-KRWDZBQOSA-N 479.352 2.796 0 40 JFAB O=C(C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 15597661 HZCPRKPMCULHNX-HXUWFJFHSA-N 481.574 2.982 0 40 JFAB COc1ccc([C@H](NC(=O)c2ccc3c(c2)C[C@H](C)N3S(C)(=O)=O)c2nccn2C)cc1 16476067 PCRSMJDMNDNOQG-BTYIYWSLSA-N 454.552 2.659 0 40 JFAB Cc1cc(F)ccc1S(=O)(=O)N1CCCC[C@H]1CCNC(=O)C(=O)NCCc1ccc(F)cc1 16689738 KUHYAHMCQYFMGG-NRFANRHFSA-N 493.576 2.682 0 40 JFAB O=C(CCC(=O)c1ccccc1)NCCC(=O)OCc1cc(=O)n2cc(Br)ccc2n1 16695577 IYLXQKRGHKGHPP-UHFFFAOYSA-N 486.322 2.670 0 40 JFAB COc1ccc(NC(=O)[C@H](CCS(C)(=O)=O)NC(=O)c2ccccc2Br)cc1 20894082 AAYFMGZXOZTFFV-KRWDZBQOSA-N 469.357 2.630 0 40 JFAB CCN(CC)[C@@H](CNC(=O)CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O)c1cccc(OC)c1 21071237 KWCPOMDSEWIJNR-WNCULLNHSA-N 478.593 2.978 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(CNC(=O)c2ccccc2OCc2noc(C)n2)cc1 22459613 AUXHDRZKHSXLOF-UHFFFAOYSA-N 458.540 2.918 0 40 JFAB COc1ccc2c(COC(=O)CN3C(=O)N[C@@]4(C[C@@H](C)CC(C)(C)C4)C3=O)cc(=O)oc2c1 23717506 HJUOHLFDYMEFFS-LFPIHBKWSA-N 456.495 2.982 0 40 JFAB CCc1sc(C(=O)NCC(=O)NCc2ccc(S(=O)(=O)N(CC)CC)s2)cc1C 24435912 CUSBRCROJAXTEI-UHFFFAOYSA-N 457.643 2.757 0 40 JFAB CCCN(C(=O)COc1ccc(C)c2c1C(=O)C[C@H]2C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 24979167 LNXRSLUBEBHKEJ-QGZVFWFLSA-N 490.560 2.987 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3O)c(=O)n2[C@H]1c1cc(OC)ccc1OC 33406085 XNNICRFUICUXQO-PZDOZLBDSA-N 480.542 2.521 0 40 JFAB CCn1c(SCC(=O)Nc2nccs2)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1 34702037 YJQOELGJYMWHCV-CYBMUJFWSA-N 460.585 2.914 0 40 JFAB C[C@@H]1Oc2ccccc2O[C@@H]1C(=O)N1CCN(c2nc3c(S(C)(=O)=O)cccc3s2)CC1 36704939 DCDPQLZEWONDJG-XOBRGWDASA-N 473.576 2.577 0 40 JFAB COc1cccc(Cn2nnc3c(=O)n(CC(=O)Nc4ccc(Cl)c(Cl)c4)cnc32)c1 40478172 WPSOGMDBUAUWLB-UHFFFAOYSA-N 459.293 2.990 0 40 JFAB COc1ccc([C@@H](C)NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1OC 44885158 QEMALYDYEWVJRU-CQSZACIVSA-N 468.959 2.869 0 40 JFAB CCN1CCN(c2ccc(F)cc2[C@@H](C)NC(=O)c2cccc(S(=O)(=O)N(C)C)c2)CC1 58130674 ZJXYGDRDDIEASS-QGZVFWFLSA-N 462.591 2.709 0 40 JFAB Cn1cnnc1SCC(=O)Nc1ccc2nc(SCC(=O)NC[C@H]3CCCO3)sc2c1 59489671 XGBPNJCBORYDGX-CYBMUJFWSA-N 478.625 2.543 0 40 JFAB CCn1nc(C)c2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2CC(=O)Nc1ccccc1F 64775076 UQWGZPCGPRXZOJ-UHFFFAOYSA-N 453.449 2.653 0 40 JFAB COc1cc(Br)c(S(=O)(=O)NCc2nc(-c3ccccc3)n[nH]2)cc1OC 69485091 UCAYHKKJBOHMFZ-UHFFFAOYSA-N 453.318 2.730 0 40 JFAB CCC(=O)Nc1nnc(S(=O)(=O)Nc2ccccc2C(=O)NCCc2ccccc2)s1 222875521 MSWUKTISYXXIOV-UHFFFAOYSA-N 459.553 2.660 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O 223654907 OQRZWPHWUNOBQL-LJQANCHMSA-N 475.611 2.631 0 40 JFAB CCc1ccc(N([C@@H](C)C(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)cc1 223879594 AKQZUONNTJKCDB-HOTGVXAUSA-N 452.598 2.684 0 40 JFAB C[C@@H](NC(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 223884307 KDJZMYWWHSWTRF-CQSZACIVSA-N 474.551 2.792 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 224196325 KLGWQZJZUFGJBO-JOCHJYFZSA-N 475.611 2.713 0 40 JFAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 224694902 FZWYAYVPSLUAIP-UIFIKXQLSA-N 469.557 2.943 0 40 JFAB COC(=O)CSc1nnc(NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)s1 224783463 NCSXKNWAPCFNHQ-UHFFFAOYSA-N 485.396 2.515 0 40 JFAB CC[C@@H](NC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1)c1ccc(S(C)(=O)=O)cc1 225023019 ZYDAPYRSKMQTOA-GOSISDBHSA-N 458.989 2.632 0 40 JFAB COc1ccc(-c2noc(CNS(=O)(=O)c3nnc(NC(=O)c4ccccc4C)s3)n2)cc1 225472904 SGNWAPVVDUUJJI-UHFFFAOYSA-N 486.535 2.636 0 40 JFAB COc1ccc(-c2noc(CN(C)C(=O)C3CCN(S(=O)(=O)c4ccccc4)CC3)n2)cc1 225475142 KYSJWMWHHKLJHW-UHFFFAOYSA-N 470.551 2.805 0 40 JFAB CNC(=O)[C@@]1(c2ccccn2)CCCN(C(=O)[C@]2(CCCc3cccnc3)CCCN(C)C2)C1 257278740 ODLKCMOMRSLAOH-SXOMAYOGSA-N 463.626 2.818 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)C2)cc1 260890306 BUGFWBYSMVIMDA-IBGZPJMESA-N 491.635 2.819 0 40 JFAB COc1ccc(OC)c(N(CC(=O)Nc2ccccc2C(=O)NC(C)(C)C)S(C)(=O)=O)c1 408614013 ZREFESFEGAUGDA-UHFFFAOYSA-N 463.556 2.637 0 40 JFAB Cc1cc(Cl)ccc1N(CC(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1)S(C)(=O)=O 408614678 GGAXKGAZQJZXBX-QGZVFWFLSA-N 479.986 2.962 0 40 JFAB CC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)cc2)cc1 408665890 QTOHBRXDFPGISL-PTRHGPIFSA-N 458.470 2.996 0 40 JFAB O=C(O)COc1ccc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1I 409100406 VTIHWLKVMRIGBF-OVCLIPMQSA-N 496.232 2.987 0 40 JFAB CCOc1ccc(C(=O)N2CCC(NC(=O)CNC(=O)c3cc(-c4ccccc4)on3)CC2)cc1 522928373 ZQTAOAAYQIPRNI-UHFFFAOYSA-N 476.533 2.891 0 40 JFAB COc1cc2c(cc1OC)CC(=O)N(CCC(=O)N1CCN(Cc3ccc4c(c3)OCO4)CC1)C=C2 524735671 QPRQNVUYRZDIFR-UHFFFAOYSA-N 493.560 2.522 0 40 JFAB COCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 583652879 IZNJOBPXPULHST-QNWVGRARSA-N 485.625 2.940 0 40 JFAB biogenic CN1CCN(CC(=O)N2CCC(c3cncc(=Nc4ncc(-c5ccccc5)s4)[nH]3)CC2)CC1 2037846151 RUOFDJLQFUIBJV-UHFFFAOYSA-N 477.638 2.719 0 40 JFAB CCOC(=O)[C@@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(CC(=O)OC)ccc2O1 1399726 XBWQDTPRXVHDRY-SFHVURJKSA-N 487.452 2.940 0 40 JFAB COc1ccc(-c2nnn(CC(=O)N(c3ccccc3)[C@@H](C)C(=O)NCCC(C)C)n2)cc1OC 6134367 DRVNEBBPPZEJDL-SFHVURJKSA-N 480.569 2.941 0 40 JFAB CN1C(=O)N(C)[C@]2(c3ccccc3)N=c3s/c(=C\c4ccccc4F)c(=O)n3N[C@]12c1ccccc1 8671309 RFFDZWYVIMUFAR-COIWSGPDSA-N 499.571 2.758 0 40 JFAB CC[C@H](C)[C@H](NC(=O)N1c2ccccc2NC(=O)[C@@H]1C(C)C)C(=O)N[C@H](CCSC)C(=O)O 8877934 WEDOAJAGPMLNBD-FXECBMLZSA-N 478.615 2.917 0 40 JFAB biogenic O=C(NCc1ccco1)c1ccccc1NS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 9057887 LAPWQSRLANCNNF-UHFFFAOYSA-N 489.575 2.795 0 40 JFAB C[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)COC(=O)c3cc4c(s3)CCC4)cc2)C[C@@H](C)O1 9069502 BDBPCMPONXWDQM-HUUCEWRRSA-N 478.592 2.830 0 40 JFAB C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)C2=O 9113999 CCNCSJYCLVQERV-SPLOXXLWSA-N 468.476 2.981 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NS(=O)(=O)c2c(C)noc2C)c1 9126875 NEJISHQIPOKAIB-UHFFFAOYSA-N 456.590 2.723 0 40 JFAB CS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)OCC(=O)NCc1ccc(Cl)cc1Cl 9128902 QHMDSGLICFAVII-GOSISDBHSA-N 471.362 2.539 0 40 JFAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(CCN(C)C)[C@H]3c1cc(OC)c(OC)c(OC)c1 9347854 ZBYYNRKNOOIEQV-NRFANRHFSA-N 468.506 2.934 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)CSc2nnnn2-c2ccc(OC)cc2)c1 9508088 ODFXFILOVCNNEX-UHFFFAOYSA-N 490.611 2.741 0 40 JFAB O=C(NCCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1)Nc1ccccc1 9515155 ROUGXSGXBCZZGC-UHFFFAOYSA-N 470.595 2.610 0 40 JFAB COc1ccccc1CNC(=O)COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 9584179 KMWUENQBVSTJJY-UHFFFAOYSA-N 465.483 2.546 0 40 JFAB COc1ccc(C)cc1-n1c(-c2ccccc2)cn2c3c(=O)n(CC(C)=O)c(=O)n(C)c3nc12 9713443 AAUVGEJBIQQIMT-UHFFFAOYSA-N 457.490 2.712 0 40 JFAB COc1ccc(OC)c(S(=O)(=O)NC[C@@H](c2ccco2)S(=O)(=O)c2ccc(F)cc2)c1 9741081 VUTOKQBTMMAGAV-FQEVSTJZSA-N 469.512 2.929 0 40 JFAB O=C(CN(c1nc2ccccc2s1)S(=O)(=O)c1ccccc1)N1CCN(c2ncccn2)CC1 9788881 XKBGHLDAXLTUOV-UHFFFAOYSA-N 494.602 2.630 0 40 JFAB Cc1nc(SCC(=O)N2c3ccccc3C[C@@H]2C)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1 10525767 JNZOLBHCEJBLEU-AWEZNQCLSA-N 453.568 2.525 0 40 JFAB C[C@@]1(c2ccc(Cl)c(Cl)c2)NC(=O)N(CC(=O)Nc2ccc(S(C)(=O)=O)cc2)C1=O 11279394 KGRMDVSGXAQXIQ-IBGZPJMESA-N 470.334 2.803 0 40 JFAB CC(C)/N=c1\ccccn1C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 11374617 YQVFZTXFMQQFMH-ZNTNEXAZSA-N 459.568 2.700 0 40 JFAB COc1ccc(-n2c(SCC(=O)NCc3ccco3)nc3c(c2=O)SCC3)cc1OC 12140687 ZWFDOKQHBUTZPQ-UHFFFAOYSA-N 459.549 2.899 0 40 JFAB COc1ccc(NC(=O)CSc2nnc(Nc3ccccc3F)s2)cc1S(N)(=O)=O 12631695 XHPSRKNLZBNQLT-UHFFFAOYSA-N 469.545 2.808 0 40 JFAB CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)C[C@@H](NC(N)=O)c1ccc(Cl)cc1 12676871 AUXYMOKFGHLFNT-QGZVFWFLSA-N 460.918 2.698 0 40 JFAB CCOC(=O)N1CCC[C@@H](C(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2OCC)C1 12777565 QJJUVEOOFYQNQY-MRXNPFEDSA-N 455.577 2.923 0 40 JFAB CC(C)(C)C(=O)COC(=O)c1ccccc1SCC(=O)N1C[C@@H](C(N)=O)Oc2ccccc21 12797419 VREZDHJSZOZUBF-SFHVURJKSA-N 470.547 2.830 0 40 JFAB CCOC(=O)c1[nH]c(COC(=O)Cn2cc(C(F)(F)F)ccc2=O)c(C(=O)OCC)c1C 13056501 OGECSXOJGLZNEF-UHFFFAOYSA-N 458.389 2.600 0 40 JFAB CC[C@H](c1nnnn1C[C@@H]1CCCO1)N(CCCO)Cc1cc2c(C)cc(C)cc2[nH]c1=O 13064938 YTMFZPDRPPWYBJ-SIKLNZKXSA-N 454.575 2.646 0 40 JFAB CCCN(CC(=O)Nc1ccc(S(N)(=O)=O)cc1)[C@@H](C)C(=O)Nc1cccc(Cl)c1 13129604 LRGKFLNJQPOMAZ-AWEZNQCLSA-N 452.964 2.665 0 40 JFAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 14242556 SANIWAAPZNKZFJ-MRXNPFEDSA-N 464.522 2.830 0 40 JFAB CCn1c(SC[C@@H](O)COc2ccc(C)cc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 15245416 QPNQOMUPKBUMSI-SFHVURJKSA-N 491.635 2.918 0 40 JFAB CCCCn1c(=O)c(CCC(=O)O[C@@H](C)C(=O)Nc2sccc2C(N)=O)nc2ccccc21 16774766 ZUXWLFWHVPDNBC-AWEZNQCLSA-N 470.551 2.860 0 40 JFAB COC(=O)c1ccc(NC(=O)Cn2cc(OC)c(=O)cc2CN2CCN(c3ccccc3)CC2)cc1 16974704 BXOJKDOKURGZTP-UHFFFAOYSA-N 490.560 2.604 0 40 JFAB COc1ccccc1CNC(=O)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 17069274 SKBRXGTXAISJNP-UHFFFAOYSA-N 468.373 2.674 0 40 JFAB CCOc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)NC[C@H]3CCCO3)cc2c1 19824541 ZVQIPXZJPPZWPL-JOCHJYFZSA-N 488.654 2.505 0 40 JFAB CC(C)(C)[C@H]1CCc2c(sc3ncn4nc(C(=O)NCCCN5CCOCC5)nc4c23)C1 20519525 OKQMUTLMQKPSJL-HNNXBMFYSA-N 456.616 2.942 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(CNC(=O)NCc2ccc(CN3CCOCC3)cc2)cc1 22437312 FLIPQUHYFHPJOO-UHFFFAOYSA-N 474.627 2.549 0 40 JFAB CCc1ccc(NC(=O)Cn2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)c3ncccc32)cc1 22714404 YUOWSJKFKCKRNW-UHFFFAOYSA-N 458.474 2.536 0 40 JFAB O=S1(=O)CC[C@@H](Cc2nn(CN3CCN(Cc4ccc(Cl)cc4)CC3)c(=S)o2)C1 22934811 XPSYOGOZGLVOQU-INIZCTEOSA-N 457.021 2.611 0 40 JFAB Nc1nc(CN2CCN(C(=O)COc3ccc(Br)cc3)CC2)nc2ccccc12 25107344 VSQDAIZRUFOWIU-UHFFFAOYSA-N 456.344 2.698 0 40 JFAB COc1cn(-c2cccc(C(F)(F)F)c2)nc1C(=O)OCC(=O)N1CCN(c2ccccn2)CC1 31252733 FVWICVWVMPUPFT-UHFFFAOYSA-N 489.454 2.800 0 40 JFAB C[C@@H](NS(=O)(=O)c1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1 32970838 XSJOGOXSRVHVTO-GOSISDBHSA-N 487.603 2.813 0 40 JFAB COC(=O)C1=C(c2ccccc2)c2ccccc2S(=O)(=O)N1CC(=O)Nc1ccc2c(c1)OCO2 32984912 BFYZPQVUCDROBK-UHFFFAOYSA-N 492.509 2.991 0 40 JFAB O=C(Cn1nc2c3sc(N4CCCC4)nc3ncn2c1=O)Nc1ccccc1Br 33309167 SPIHOLJEEIJJMI-UHFFFAOYSA-N 474.344 2.502 0 40 JFAB CCCn1c(=O)n(CCC(=O)N(CC(N)=O)Cc2ccc(Br)cc2)c2ccccc21 40152694 BHWOQLINYTZDLN-UHFFFAOYSA-N 473.371 2.880 0 40 JFAB COC(=O)c1ccc(COc2coc(CN3CCN(c4ccccc4OC)CC3)cc2=O)o1 57360899 ZJPZUMFQBFTBRH-UHFFFAOYSA-N 454.479 2.929 0 40 JFAB CCOC(=O)C1CCN([C@H](c2cc3cc(CC)ccc3[nH]c2=O)c2nnnn2C[C@@H]2CCCO2)CC1 57589560 ZOKDSRGHKXUCPK-NZQKXSOJSA-N 494.596 2.621 0 40 JFAB CCOC(=O)C1=C(CN2CCN(C(=O)OC(C)(C)C)CC2)NC(=O)N[C@@H]1c1ccc(OCC)cc1 67689700 OMGSHELICPZJNL-OAQYLSRUSA-N 488.585 2.809 0 40 JFAB COc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C=C[C@@H]3[C@H]3[C@H]4C(=O)N(c5ccc(OC)cc5)C(=O)[C@@H]4[C@H]23)cc1 100771388 JHQCDAUEJOUSCU-HKHZPIFNSA-N 484.508 2.677 0 40 JFAB COCCn1/c(=N/C(=O)c2ccc(OC)c(OC)c2)sc2cc(S(C)(=O)=O)ccc21 100872784 BKQYNWVBIYETME-MRCUWXFGSA-N 450.538 2.511 0 40 JFAB C[C@@H](NC(=O)COC(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)c1ccc(Br)cc1 102777104 HKUOFAICXHQQDX-XYPHTWIQSA-N 463.328 2.511 0 40 JFAB [O-][N+]1=c2ccccc2=[N+]([O-])[C@@H](CSc2nc3ccccc3[nH]2)[C@H]1CSc1nc2ccccc2[nH]1 104477267 BDCZXDLXAXXNER-SZPZYZBQSA-N 488.598 2.752 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 223430455 JVFAOOYIHDENLH-OAQYLSRUSA-N 475.611 2.631 0 40 JFAB Cc1ccc(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1 224493564 AJYLGIOALNZIKD-NRFANRHFSA-N 473.639 2.993 0 40 JFAB C[C@H](C(=O)NCc1cccc(N2CCCC2=O)c1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 225239410 UYVDTYFFMOITNR-CQSZACIVSA-N 451.495 2.563 0 40 JFAB CN(Cc1nc(-c2ccccc2)no1)C(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 225493128 KCZVLWGMRKSVQX-UHFFFAOYSA-N 458.515 2.935 0 40 JFAB O=C(O)CCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@H]2[C@H]1Sc1[nH]c(=O)sc1C21CCCCC1 245229084 MVYUPMVLFWOTID-BMYJUKNCSA-N 462.593 2.845 0 40 JFAB O=C(COc1ccc(/C=C2\NC(=O)N(Cc3ccccc3Cl)C2=O)cc1)N1CCOCC1 409241058 WTYNQOVQZYOVNN-MOSHPQCFSA-N 455.898 2.671 0 40 JFAB CCOc1ccc(NC(SCC(=O)NCc2ccccc2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 409376305 WYKNLMKXAWDGGU-UHFFFAOYSA-N 482.562 2.809 0 40 JFAB COc1ccc2cc(CN(CCN3CCOCC3)C(=S)NC3CCCCC3)c(=O)[nH]c2c1 879695 WUDXYWQEFSEZSR-UHFFFAOYSA-N 458.628 2.878 0 40 JFAB O=C(CSc1nc(O)c(Cc2ccc(F)cc2)c(O)n1)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2 1323550 JXYVYWRDFJPUGJ-HZPDHXFCSA-N 482.537 2.517 0 40 JFAB COc1cc([C@H]2c3cc4c(cc3[C@@H](OC(C)=O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC 1668774 SASVNKPCTLROPQ-NUXXPKPISA-N 456.447 2.980 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OC)c(=O)n2[C@H]1c1ccc(F)cc1 2279516 JESAYOKMORBJSW-FNGUVFISSA-N 482.533 2.955 0 40 JFAB COc1cc2c(cc1OC)-c1cc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)nc(=O)n1CC2 2432206 WZDACQXUVKKNGA-UHFFFAOYSA-N 475.549 2.896 0 40 JFAB CC(C)NC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C[C@@H]1CCCO1 4410112 SCTWHCCATXAQIK-SFHVURJKSA-N 493.655 2.525 0 40 JFAB COc1ccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@@H](NC(=O)c5ccc(N(C)C)cc5)CO[C@H]34)n2)cc1 5397463 GFPHNIOEULCOEP-CJRSTVEYSA-N 475.549 2.595 0 40 JFAB biogenic,in-vitro Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCC2)c2ccncc2)c1 6442266 MDGMYWAGGVVPBG-HXUWFJFHSA-N 478.578 2.975 0 40 JFAB COc1cc2c(cc1OC)CN(C(=O)CSc1nc3n[nH]cc3c(=O)n1-c1ccccc1)CC2 8586403 XMQMGRIYYUYQQZ-UHFFFAOYSA-N 477.546 2.803 0 40 JFAB CCNC(=O)c1c(NC(=O)c2nc(S(=O)(=O)CC)ncc2Cl)sc2c1CCCC2 8611959 XDRPXAXHYHMIBJ-UHFFFAOYSA-N 456.977 2.866 0 40 JFAB O=C(COC(=O)Cc1n[nH]c(=O)c2ccccc12)Nc1ccccc1C(=O)Nc1ccccc1 8893128 JLNCFWAFRIHRQC-UHFFFAOYSA-N 456.458 2.900 0 40 JFAB O=C(COC(=O)Cn1nc(O)c2ccccc2c1=O)Nc1c(Cl)cccc1C(F)(F)F 9032847 SHUSPDIVYDJFQO-UHFFFAOYSA-N 455.776 2.956 0 40 JFAB COCCN(C(=O)CN1C(=O)c2ccccc2C1=O)C1(C(=O)Nc2ccc(F)cc2)CCCC1 9373221 ZLOVGFHXRYVUOS-UHFFFAOYSA-N 467.497 2.848 0 40 JFAB COC(=O)c1sc(NC(=O)Cn2cnc3sc4c(c3c2=O)CCCC4)c(C(=O)OC)c1C 9467893 SHCCCTOBEXPRPB-UHFFFAOYSA-N 475.548 2.919 0 40 JFAB CS(=O)(=O)c1ccc(Cl)c(NC(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c1 9619064 DDXTUEQCJUYWNB-LBPRGKRZSA-N 450.900 2.506 0 40 JFAB O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)NC(=O)Nc1ccc2c(c1)OCCO2 9683587 OWKPTTNDEXUNKR-UHFFFAOYSA-N 486.484 2.602 0 40 JFAB NS(=O)(=O)c1ccc(CCNC(=O)Cc2csc(NC(=O)Nc3ccc(Cl)cc3)n2)cc1 9784977 BMQDETYCHBBAQZ-UHFFFAOYSA-N 493.998 2.989 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 10021914 REKFVFAKIJDOMT-GOSISDBHSA-N 491.997 2.852 0 40 JFAB CCOc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(OC)c(OC)c3)n2C)cc1 10039131 DFUZHSQLLOCJFL-UHFFFAOYSA-N 485.566 2.892 0 40 JFAB CCOc1cc(/C=N/NC(=O)c2ccc(I)cc2)ccc1OCC(=O)O 10118645 KSMWMRXTCMNQGD-KEBDBYFISA-N 468.247 2.917 0 40 JFAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N3CCN(c4cnccn4)CC3)c2)cc1F 10899004 SSFBHBVJXXLYCQ-UHFFFAOYSA-N 455.515 2.687 0 40 JFAB Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccc4c(c3)N(C(=O)c3cccnc3)CC4)ccc21 11906517 KIZXQLXZRQBANW-UHFFFAOYSA-N 450.476 2.530 0 40 JFAB CC1(C)CS(=O)(=O)N(c2ccc(Cl)c(C(=O)NCc3ccc4c(c3)OCO4)c2)C1=O 12005366 TUTVHRWPAYFBKW-UHFFFAOYSA-N 450.900 2.701 0 40 JFAB COc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3)[C@@H](C)C(=O)NC(C)(C)C)n2)cc1OC 12476432 ICZOGBQFWFYODX-KRWDZBQOSA-N 480.569 2.689 0 40 JFAB CCCCn1c(CN(C)Cc2ccccc2N2CCOCC2)nc2cc(S(N)(=O)=O)ccc21 12506474 JXZIACYPGUEGPT-UHFFFAOYSA-N 471.627 2.952 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)OCC(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)c2)C[C@@H](C)O1 12661147 BYLRACUWOMCBFA-YXZMJPADSA-N 466.600 2.582 0 40 JFAB CC(=O)N1CCC(NC(=O)c2ccc(CNS(=O)(=O)c3ccc(F)c(Cl)c3)cc2)CC1 12896097 LBSWGEUKGFCQNQ-UHFFFAOYSA-N 467.950 2.698 0 40 JFAB CCOc1ccc2nc(NC(=O)CCNS(=O)(=O)c3ccc4c(c3)OCCO4)sc2c1 12977997 OLRTYTAXCLFZTB-UHFFFAOYSA-N 463.537 2.773 0 40 JFAB CCN(Cc1ccc2c(c1)OCCO2)C(=O)CN1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 12985683 QNOZVJPRNALOJV-UHFFFAOYSA-N 481.549 2.886 0 40 JFAB CCN(CC)[C@H](CNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C)c1ccccc1 13096147 AQYHNXIJCWSNRM-HSZRJFAPSA-N 459.612 2.829 0 40 JFAB CC(C)c1ccc([C@@]2(C)NC(=O)N(CN3CCN(S(=O)(=O)Cc4ccccc4)CC3)C2=O)cc1 13101225 QYLQBQYZUGBGAN-RUZDIDTESA-N 484.622 2.682 0 40 JFAB C[C@@H](Sc1nnc(C2CC2)n1C1CC1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 13116962 RBPDMCIXTIOLAE-CQSZACIVSA-N 477.612 2.631 0 40 JFAB O=C1N=C(c2ccccc2)NC(=O)[C@H]1C(c1ccc(Cl)cc1)[C@H]1C(=O)N=C(c2ccccc2)NC1=O 13148091 VIAIHMMUBJNJTR-UHFFFAOYSA-N 498.926 2.862 0 40 JFAB COc1ccc(/C=C(\C#N)C(=O)[C@@H](C#N)c2nnc(N3CCOCC3)n2-c2ccccc2)cc1 13192014 KPWICSBUSXQOPW-JIKIWWBOSA-N 454.490 2.896 0 40 JFAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1Cl)NCCN1CCOCC1 13858178 CMCQRULTVODLEX-UHFFFAOYSA-N 488.393 2.621 0 40 JFAB Cc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 14252568 OAFKDXNDVWQHFT-OAQYLSRUSA-N 464.591 2.793 0 40 JFAB CSCC[C@@H](NC(=O)c1ccc(N2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)cc1)C(=O)O 15971485 PQJCYTAZRGXOTE-MOPGFXCFSA-N 453.520 2.516 0 40 JFAB COCCn1/c(=N\C(=O)c2cccc(S(C)(=O)=O)c2)sc2c(OC)ccc(OC)c21 16689663 SBMXTWASQCHSSV-QZQOTICOSA-N 450.538 2.511 0 40 JFAB C[C@H](NC(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)cc1)c1ccc(-n2cncn2)cc1 18158646 NOHWWTRXYZBJKL-KURKYZTESA-N 469.567 2.556 0 40 JFAB CCOC(=O)C1=C(CS(=O)(=O)c2ccc(Cl)cc2)NC(=O)N[C@H]1c1ccccc1OC 20328350 IYZNHFGJOZLLQK-IBGZPJMESA-N 464.927 2.994 0 40 JFAB CC[C@H](NC(=O)CN1CCN(CC(=O)N2CCCCC2)CC1)c1ccc(Br)cc1 22930390 PDUQVNLBRDNULX-FQEVSTJZSA-N 465.436 2.647 0 40 JFAB CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(NC(=O)c2ccc(F)cc2)CC1 25213479 ISPSXYFGVVPRAC-HSZRJFAPSA-N 450.514 2.775 0 40 JFAB CS(=O)(=O)c1ccc(Cl)c(NC(=O)CN2CCN(Cc3nc(-c4ccccc4)no3)CC2)c1 30590919 TWGPTLUXVSFTTB-UHFFFAOYSA-N 489.985 2.550 0 40 JFAB Cc1ccc2nc(CS(=O)(=O)CC(=O)N[C@H](C)c3ccc(CC(C)C)cc3)cc(=O)n2c1 32796932 SQAVIBNTJILLJF-GOSISDBHSA-N 455.580 2.994 0 40 JFAB CC(C)(C)OC(=O)[C@H]1[C@@H](c2ccccc2)[C@@H](C(=O)OC(C)(C)C)[C@]2(C[C@@]1(C)O)NNC(=S)N2 35323697 JLEORZPEHVPALO-WSMBEVRASA-N 477.627 2.519 0 40 JFAB CCS(=O)(=O)N1C[C@@H](C(=O)NCc2ccc(CN3CCCCC3)cc2)Oc2ccccc21 44874897 IHRYYHMSRGPICO-QHCPKHFHSA-N 457.596 2.906 0 40 JFAB COc1ccc2cc(CN(Cc3ccccc3)Cc3nnnn3C[C@H]3CCCO3)c(=O)[nH]c2c1 57607748 BESADTLSJLTZLH-JOCHJYFZSA-N 460.538 2.905 0 40 JFAB O=c1[nH]c2cc3c(cc2cc1CNc1ccc(N2CCN(c4ncccn4)CC2)cc1)OCO3 57712597 RMCVMJXKTFZCOT-UHFFFAOYSA-N 456.506 2.986 0 40 JFAB Cc1ccc(CN(Cc2ccco2)C(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)s1 62564123 AKKHPAHVYSCZKN-UHFFFAOYSA-N 473.576 2.613 0 40 JFAB C[C@H](NC(=O)Cn1cc(C(=O)C(=O)N2CCOCC2)c2ccccc21)c1ccc2c(c1)OCCCO2 64987104 GIKKQZYWGWDGQU-SFHVURJKSA-N 491.544 2.722 0 40 JFAB COc1cccc(CNC(=O)[C@H]2Cn3ccnc3C3(CCN(C(=O)c4cccs4)CC3)O2)c1 96036669 BLUSCMKTCCEVPH-LJQANCHMSA-N 466.563 2.800 0 40 JFAB N=c1sccn1CC(=O)c1cc(I)c(O)c(I)c1 103157085 XBGSCIVEVFINSG-UHFFFAOYSA-N 486.072 2.827 0 40 JFAB COc1cc(NC(=O)CSC(=S)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(OC)c1 113480965 WKGKZSWIOQQYTB-GJZGRUSLSA-N 459.593 2.941 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 223387418 AYGPRSVKWWLJTQ-QFIPXVFZSA-N 475.611 2.631 0 40 JFAB COc1ccc(CNC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(C(C)(C)C)ccc3O2)cc1OC 224490889 CLUQEDCQMVAKMA-NRFANRHFSA-N 462.568 2.845 0 40 JFAB COc1cccc(OCCNC(=O)CCCN(c2cc(C)ccc2OC)S(C)(=O)=O)c1 224764373 IFJSKEBQTLTDOC-UHFFFAOYSA-N 450.557 2.754 0 40 JFAB COc1ccc(OCCNS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1 225159356 JBZNKCOYTFVOKX-UHFFFAOYSA-N 468.944 2.810 0 40 JFAB CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 225450120 QQGXRQNTKHTYSU-PMACEKPBSA-N 499.633 2.986 0 40 JFAB CC(=O)c1cccc(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 225690362 SQVMXXBQKCUVBI-IBGZPJMESA-N 487.622 2.640 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCCSc2ncn[nH]2)c1 225939028 RNCHFVAZHURMDH-UHFFFAOYSA-N 473.624 2.563 0 40 JFAB Cc1ccc(CN(CC(=O)NCCSc2nc(C)n[nH]2)S(=O)(=O)c2ccc(C)cc2)cc1 226014581 SPUCBUWYANTZGQ-UHFFFAOYSA-N 473.624 2.829 0 40 JFAB O=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 257199121 TZKUNWORDUJJNT-DFXHWTJYSA-N 480.524 2.609 0 40 JFAB CNc1cc([C@]2(C)CCCN(C(=O)c3ccccc3OCCN3CCOCC3)C2)nc(C)n1 257206445 BDLQWNCMUWJORV-RUZDIDTESA-N 453.587 2.732 0 40 JFAB CC[C@H](NC(=O)[C@H](C)Oc1ccc(N(C)S(C)(=O)=O)cc1)c1ccc(S(C)(=O)=O)cc1 260746448 XNGSOXDNTQPXBP-YWZLYKJASA-N 468.597 2.521 0 40 JFAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2ccccc2OC(F)F)c1 3404886 WZDGNQPVWCZXCY-UHFFFAOYSA-N 462.858 2.987 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)NC(=O)NC(C)(C)C)n2CC 6152350 FZCVFYSACGBAQS-UHFFFAOYSA-N 469.633 2.803 0 40 JFAB CCOC(=O)c1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(CCC(C)C)c(=O)n2C)cc1 9123991 QKHTXZOILSLHMG-MRXNPFEDSA-N 453.543 2.907 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3sccc3C(N)=O)cc2)cc1 9128408 HKCMUBDOBXFVBW-UHFFFAOYSA-N 459.549 2.998 0 40 JFAB Cc1ccc(N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3)CC2=O)cc1C 9191133 BNWKEXVKDGDYPC-NQIIRXRSSA-N 471.579 2.752 0 40 JFAB C[C@H]1Sc2ccc(C(=O)Nc3ccc(F)c(S(=O)(=O)N4CCOCC4)c3)cc2NC1=O 9337629 VQHJLIINXAIGFF-GFCCVEGCSA-N 465.528 2.532 0 40 JFAB CCn1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2cccnc2)c(=O)c2cc3c(cc21)OCO3 9411109 BEXJAKWXCTYZKS-QFIPXVFZSA-N 498.539 2.803 0 40 JFAB CC(C)C[C@]1(C)NC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)C1=O 9612982 FANIETVCACLVBZ-QHCPKHFHSA-N 472.567 2.807 0 40 JFAB COc1ccc(CC(=O)Nc2ccccc2C(F)(F)F)cc1S(=O)(=O)N1CCOCC1 9632061 ZNDYRKGHKUJXPB-UHFFFAOYSA-N 458.458 2.916 0 40 JFAB CCn1c(S[C@H](C)C(=O)NCc2ccccc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9645406 ISLBCJAKGLZFJY-QGZVFWFLSA-N 488.635 2.874 0 40 JFAB O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)[C@@H]1CC(=O)N(c2cccc3ccccc23)C1 9714141 DBDCWSIFRXXPQF-LJQANCHMSA-N 479.558 2.852 0 40 JFAB COc1ccc(S(=O)(=O)Nc2nc(CC(=O)N3CCN(c4ccc(F)cc4)CC3)cs2)cc1 9828624 GLZFBGHAKHUMDU-UHFFFAOYSA-N 490.582 2.983 0 40 JFAB COc1cc(C(=O)N[C@@H](C)c2ccc(-n3ccnc3)cc2)ccc1OCC(=O)N1CCOCC1 9871330 QNTYCWTUFWBKGI-SFHVURJKSA-N 464.522 2.610 0 40 JFAB COc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c(OC)c1OC 10287819 BHSYMHGZGQSQGY-XYOKQWHBSA-N 460.552 2.567 0 40 JFAB O=C(c1c[nH]c(=S)n1-c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 12554375 MSNNLQYRQMMXIA-UHFFFAOYSA-N 464.519 2.960 0 40 JFAB Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC[C@H]2CCCO2)c2cccs2)cc1 12711234 KBDDWHRCDNJBDA-DNVCBOLYSA-N 499.618 2.877 0 40 JFAB CC(=O)c1cc2c(cc1NC(=O)CN1C(=O)N[C@](C)(c3cccc(Br)c3)C1=O)OCO2 12772773 GGDHKQKVQWNJRL-OAQYLSRUSA-N 488.294 2.786 0 40 JFAB CCOc1ccc(OCCC(=O)N2CCN(S(=O)(=O)c3ccc(OCC)cc3)CC2)cc1 12983359 IOLCNGURJLKAKI-UHFFFAOYSA-N 462.568 2.786 0 40 JFAB C[C@@H](NC(=O)CN1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1)c1ccc(Cl)cc1 13075570 ICSFVCCIMZSOKE-CQSZACIVSA-N 457.930 2.802 0 40 JFAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 13121119 DLOOBEDUAAJSCW-HXUWFJFHSA-N 460.534 2.989 0 40 JFAB Cn1c(SCCN2CCCC2)nnc1C1CCN(S(=O)(=O)c2cccc(F)c2)CC1 13565105 JJXMRGVZUGYOLA-UHFFFAOYSA-N 453.609 2.710 0 40 JFAB C[C@@H](Sc1nnc(C2CC2)n1C1CC1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 14129243 PLWLOAQUKJOJQE-OAHLLOKOSA-N 461.613 2.504 0 40 JFAB CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)C1=O 14238983 GCAZAKJZBHXWLS-XMMPIXPASA-N 484.578 2.753 0 40 JFAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 14248317 OGJHOMBACJCPFJ-JOCHJYFZSA-N 457.527 2.623 0 40 JFAB O=C(CCn1cnc2sc3c(c2c1=O)CCCC3)N[C@H](CN1CCOCC1)c1ccccc1 16260998 GGIXXMDWKLPSGM-HXUWFJFHSA-N 466.607 2.917 0 40 JFAB CCCCOC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 16639032 LCUWUUPRRNEWAC-UHFFFAOYSA-N 476.551 2.682 0 40 JFAB CCN(CC(=O)N[C@@H](C)c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(OC)c(C)c1 19929976 AMUFEIPHKKMUEC-INIZCTEOSA-N 450.557 2.909 0 40 JFAB COc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)NC(C)C)ccc2OC)cc1Br 20485504 KREAQOZKFFWBBM-UHFFFAOYSA-N 493.401 2.954 0 40 JFAB CN(CC(=O)NC[C@H](c1cccs1)N1CCOCC1)S(=O)(=O)c1ccc2ccccc2c1 22373376 YMVZBVQTCZHDSC-OAQYLSRUSA-N 473.620 2.712 0 40 JFAB COc1ccc([C@@H](c2nnnn2C[C@@H]2CCCO2)N2CCN(Cc3ccccc3)CC2)cc1OC 22929013 UPWVBJVIWAGEMO-DHLKQENFSA-N 478.597 2.777 0 40 JFAB O=C([C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21)N1CCN(Cc2ccc(Cl)s2)CC1 23791840 FNOPDXPSMVDZFY-KRWDZBQOSA-N 479.027 2.659 0 40 JFAB CCCCn1c(=O)n(C[C@@H](O)COc2ccccc2C(C)C)c(=O)c2c1nc(CO)n2CCC 25052106 UXSBRGQCGAFYAB-GOSISDBHSA-N 472.586 2.625 0 40 JFAB COc1ccc(S(=O)(=O)NCCC(=O)N2CCc3[nH]c4ccc(C)cc4c3C2)cc1OC 25544187 PDVGZEUNPCWMFD-UHFFFAOYSA-N 457.552 2.747 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@@H]1c1ccccc1OC 27527979 SBGXPZMYYLELOY-FBHQFGEZSA-N 464.543 2.816 0 40 JFAB CC1=C[C@@H](CNS(=O)(=O)c2ccc(F)cc2)[C@H](C(C)C)C[C@H]1CC(=O)NCCN1CCOCC1 30879940 NXQBAPABKJJWQP-HFMPRLQTSA-N 495.661 2.797 0 40 JFAB biogenic,in-vitro CC(C)[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NCCN1c2ccccc2CC[C@@H]1C 32934721 XLJUGKDTNCPDTH-JTSKRJEESA-N 454.596 2.707 0 40 JFAB O=C(CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)c1ccc(N2CCCC2=O)cc1 36385408 KZIPZAIPCXDYKS-LDADJPATSA-N 453.564 2.614 0 40 JFAB CCOc1ccc(NC(=O)[C@H](CCSC)NC(=O)CNC(=O)c2ccc(OC)cc2)cc1 46086543 SWNIMIHMALWUMC-FQEVSTJZSA-N 459.568 2.700 0 40 JFAB O=C(NCc1coc(-c2cccs2)n1)c1ccc2c(c1)C(=O)N(CCCN1CCOCC1)C2=O 48302027 IIKWMDHPLWGJFY-UHFFFAOYSA-N 480.546 2.651 0 40 JFAB CCNC(=O)[C@H]1CCCN(c2nc3ncn(CC(=O)Nc4ccccc4C(C)C)c(=O)c3s2)C1 67226374 RAVQFJVNXJYXER-INIZCTEOSA-N 482.610 2.968 0 40 JFAB CCOC(=O)Cc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(F)ccc3OC)C2)cc1 222624923 WKCMBTINJBXKRE-KRWDZBQOSA-N 478.542 2.979 0 40 JFAB COc1ccc(OCCNC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)cc1 223996112 LBKXELQVLMBZQN-QHCPKHFHSA-N 468.531 2.847 0 40 JFAB CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 224064041 PXSBYKVQBIBWLX-FQEVSTJZSA-N 459.612 2.665 0 40 JFAB CCOC(=O)c1cc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)ccc1Cl 225561165 BJTSXCPZVHXMJR-UHFFFAOYSA-N 452.916 2.790 0 40 JFAB COc1ccc(CCN2C(=O)[C@H](CCC(=O)NC[C@H]3CCCN4CCCC[C@@H]34)N=C2O)cc1 252523061 BTHXAPUXVRAWKI-HJNYFJLDSA-N 456.587 2.523 0 40 JFAB CC(C)n1nccc1NC(=O)CN1CCC[C@@H]1c1ccnc2c(C(=O)NC3CCCC3)cnn12 257309672 UBXASBBBJZUKCJ-LJQANCHMSA-N 464.574 2.955 0 40 JFAB O=C(c1cccc(OCCN2CCOCC2)c1)N1CCC[C@H](Cc2cn3ccnc3cn2)CC1 257336367 YOCGYDOYYZIHCT-NRFANRHFSA-N 463.582 2.925 0 40 JFAB Cc1ccc(N([C@@H](C)C(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)cc1C 260943080 SZBBVOGHNQKWFD-SJORKVTESA-N 452.598 2.739 0 40 JFAB COc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)cc2)c(OC)c1 408665982 RWPUABLYVJEZEA-OALUTQOASA-N 464.474 2.955 0 40 JFAB CCOc1cccc2c1OCCOCCN(C(=O)CCCn1ccnc1)C[C@@H]1CCCN1C2 643567667 OSEKCTYMAKWEDH-QFIPXVFZSA-N 456.587 2.964 0 40 JFAB CN1CC2(CCN(C(=O)c3cc4ccccc4[nH]3)CC2)C[C@@H](O)[C@@H](O)Cc2ccccc2OCC1=O 643574408 VRDVQRMMUYNHDW-BJKOFHAPSA-N 491.588 2.596 0 40 JFAB CC(=O)Oc1cc(O)c2c(=O)c(OC(C)=O)c(-c3ccc(OC(C)=O)c(OC(C)=O)c3)oc2c1 1690865 RCPLKIFASQXUES-UHFFFAOYSA-N 470.386 2.867 0 40 JFAB biogenic Cc1c(NC(=O)CN2C(=O)N[C@](C)(c3ccccc3Cl)C2=O)c(=O)n(-c2ccccc2)n1C 3256665 LEGVOOIPLYSLHO-HSZRJFAPSA-N 467.913 2.544 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCCN2C(=O)c3ccccc3C2=O)cc1 3268752 SKVZGVFRTSTCGY-SDNWHVSQSA-N 456.520 2.570 0 40 JFAB COc1ccc(/C=C/C(=O)NCc2ccc(Cl)cc2)cc1S(=O)(=O)N1CCOCC1 3598341 PJLOIYYYMZVCMO-WEVVVXLNSA-N 450.944 2.699 0 40 JFAB COc1ccc(NC(=O)CN(Cc2ccccc2)C(=O)CN2C(=O)C(=O)c3ccccc32)c(OC)c1 3766541 RMMDGLLOZOADOA-UHFFFAOYSA-N 487.512 2.901 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nncn3-c3ccccc3)CC2)c(C)c1 9119704 XSQJNNGKWDBWDP-UHFFFAOYSA-N 471.608 2.509 0 40 JFAB Cc1c(CCC(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)c(=O)oc2c(C)c(O)ccc12 9134239 ILPUCAPYXLEGLG-QHCPKHFHSA-N 492.528 2.559 0 40 JFAB CCOC(=O)C1=C(COC(=O)c2ccccc2NC(=O)CCc2ccc(OC)cc2)NC(=O)N[C@@H]1C 9464306 VYFCFPPSHUFGEW-MRXNPFEDSA-N 495.532 2.942 0 40 JFAB O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 9467559 ILODJESPBXEUSB-UHFFFAOYSA-N 466.475 2.681 0 40 JFAB Cc1cc(C)cc(-n2nnnc2SCC(=O)c2ccc(CC(=O)N3CCOCC3)s2)c1 9586209 YEZMLGYZBQFIIS-UHFFFAOYSA-N 457.581 2.717 0 40 JFAB O=C(Cc1n[nH]c(=O)c2ccccc12)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 9778740 PPWBXAQAUIDXHV-UHFFFAOYSA-N 492.513 2.676 0 40 JFAB Cc1ccccc1OCC(=O)N(Cc1ccco1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9796545 GLJXXAPXCOBAJH-UHFFFAOYSA-N 460.490 2.681 0 40 JFAB C[C@H]1CN(C(=O)CSc2nc3cc(S(=O)(=O)N4CCCCC4)ccc3o2)C[C@H](C)O1 9865996 HJEIBGLXUDOSPT-GJZGRUSLSA-N 453.586 2.730 0 40 JFAB Cc1cc(NC(=O)COC(=O)/C=C/c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)no1 9884652 IYXGQHSOYOWEOA-DHZHZOJOSA-N 467.503 2.930 0 40 JFAB Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)N(C)C)CC2)cc1 10315244 XCOZLIDYSAUOQP-UHFFFAOYSA-N 494.639 2.561 0 40 JFAB CCn1c(=O)n(CC(=O)N(C)CC(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccccc21 10748869 CUSXWOGEBVSALM-UHFFFAOYSA-N 450.417 2.819 0 40 JFAB O=C(Cn1nc(-c2ccco2)c2sc(N3CCOCC3)nc2c1=O)Nc1ccc(F)cc1F 11666297 HSTPARCSEUZSNZ-UHFFFAOYSA-N 473.461 2.867 0 40 JFAB O=C(COc1ccc(F)cc1)NCCn1ncc2c(=O)n(Cc3cccc(Cl)c3)cnc21 12071458 QTUFBXUCYINWBG-UHFFFAOYSA-N 455.877 2.629 0 40 JFAB CC[C@H](C(=O)Nc1ccc(N2CCOCC2)c(S(=O)(=O)N2CCOCC2)c1)c1ccccc1 12418906 PSSRBSCUKLLNBX-NRFANRHFSA-N 473.595 2.676 0 40 JFAB CCn1c(=O)c(C(=O)CSc2nc(C)c(C)n2C[C@H]2CCCO2)c(N)n(Cc2ccccc2)c1=O 12604098 XUTSADSFIKQPCA-LJQANCHMSA-N 497.621 2.628 0 40 JFAB CCOc1ccccc1[C@H](C(=O)NC1CCCC1)N(CCOC)C(=O)CNC(=O)c1ccco1 13507149 WQSFGNADECSZGW-HSZRJFAPSA-N 471.554 2.683 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccoc3)c(=O)n2[C@@H]1c1ccc(OC(F)F)cc1 13959740 IQEZCWVWSYNBFE-GANRHZMWSA-N 460.458 2.993 0 40 JFAB CCn1c(SCC(=O)Nc2ccc(Cl)cn2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 14676833 OAGCYADIQGWELY-UHFFFAOYSA-N 496.014 2.856 0 40 JFAB COC(=O)[C@@H]1Cc2ncn(C(C)C)c2CN1S(=O)(=O)c1cccc2c(N(C)C)cccc12 15676500 COVZNPKZSAQZBQ-FQEVSTJZSA-N 456.568 2.972 0 40 JFAB biogenic,in-vitro CCn1cc(C(=O)N2CCN(C(=O)Cc3ccc(F)cc3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 16839015 ZCETXTAXFUZHND-UHFFFAOYSA-N 487.535 2.825 0 40 JFAB O=C1[C@@H]2C=C[C@@H](n3nc(O)n(Cc4ccccc4)c3=O)C[C@H]2C(=O)N1c1cccc(Cl)c1 17919903 UKUAZBWOTIWXGB-GUDVDZBRSA-N 450.882 2.759 0 40 JFAB COCC(=O)N[C@H]1CC[C@]2(C)CC[C@@H]([C@H](C)C(=O)NCc3ccc(OC)cc3)[C@H](O)[C@H]2[C@@H]1C 20466805 YIRUXQBCIGESNW-JQARJTFOSA-N 460.615 2.902 0 40 JFAB biogenic,in-vitro CN(CC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Cc1c(F)cccc1Cl 21580761 AVSWUGQEGNYWCF-UHFFFAOYSA-N 457.930 2.583 0 40 JFAB CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1 21981364 SOEGVMSNJOCVHT-VEUZHWNKSA-N 463.531 2.882 0 40 JFAB world O=C1C[C@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C(=O)N1c1ccc(OC(F)(F)F)cc1 22941671 ABTVVXDTDKGTEQ-SFHVURJKSA-N 477.439 2.764 0 40 JFAB O=C(CN1CCCN(CC(=O)Nc2ccnn2C2CCCC2)CC1)Nc1ccnn1C1CCCC1 23257586 PGMPVLSVDMPNSC-UHFFFAOYSA-N 482.633 2.895 0 40 JFAB CCOC(=O)c1c(NC(=O)CSc2nnnn2-c2cc(C)ccc2C)sc(C(N)=O)c1C 23586901 HQNQBYOJFJFKRB-UHFFFAOYSA-N 474.568 2.655 0 40 JFAB CC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)OCC(=O)c1ccc3c(c1)OCCO3)C2=O 23701994 HTIOEKRMPQVYBK-UHFFFAOYSA-N 458.511 2.711 0 40 JFAB Cc1c(C(=O)OCC(=O)NCCc2nc3ccccc3s2)sc2nc3n(c(=O)c12)CCC3 23956631 IERKTRPPGUBXEG-UHFFFAOYSA-N 468.560 2.838 0 40 JFAB COc1ccc(-c2noc(CN3C(=O)N[C@](C)(c4ccc(OC)c(OC)c4)C3=O)n2)cc1OC 23957107 CFKJCKITBKFUSP-HSZRJFAPSA-N 468.466 2.738 0 40 JFAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3nc(-c4ccc5c(c4)OCO5)cs3)C2=O)cc1 23968393 HRGTUTIOKZZUBY-HSZRJFAPSA-N 480.502 2.953 0 40 JFAB CCN1CCN(Cc2ccccc2CNC(=O)[C@@H](CCSC)NC(=O)c2ccccc2)CC1 32921830 DMEWQJNVRHKVEE-XMMPIXPASA-N 468.667 2.992 0 40 JFAB CN(C)c1cc(CNC(=O)c2sccc2S(=O)(=O)N2CCc3ccccc3C2)ccn1 36393362 WQRQEAOWUQLUQK-UHFFFAOYSA-N 456.593 2.886 0 40 JFAB Cc1nc2c(C(=O)NCc3ccccn3)nc(-c3ccco3)cc2n1[C@@H]1CCS(=O)(=O)C1 41104917 AHPMDGPVICKFMN-MRXNPFEDSA-N 451.508 2.684 0 40 JFAB Cn1cc(C(=O)NCCc2cccs2)c(S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)n1 49400564 UPLCRYBCJMHJJP-UHFFFAOYSA-N 494.042 2.618 0 40 JFAB COc1cc([C@H]2CC(=O)Nc3c(C(=O)O)cn(-c4ccccc4F)c32)ccc1OCC(N)=O 61719099 QWZLCBSELBMGCA-CYBMUJFWSA-N 453.426 2.661 0 40 JFAB CC(C)[C@@H](NS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1nc(-c2ccncc2)no1 62613544 SZXFFWHLELICGD-LJQANCHMSA-N 491.595 2.592 0 40 JFAB CCCCN(CC)C(=O)c1cn(C)nc1S(=O)(=O)N1CCN(c2ccccc2Cl)CC1 67337100 LTZIXJVDXRVMHB-UHFFFAOYSA-N 468.023 2.847 0 40 JFAB COc1ccc(S(=O)(=O)N2C[C@@H]3OCC(=O)N(Cc4cccc(C(F)(F)F)c4)[C@@H]3C2)cc1 67897627 QFOKWKWRRKUOAG-MOPGFXCFSA-N 470.469 2.515 0 40 JFAB biogenic,in-vitro Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3ccc(S(C)(=O)=O)cc3)C2=O)c(C)n1-c1nccs1 95953099 XIKBWARMGAFPEE-QFIPXVFZSA-N 486.575 2.604 0 40 JFAB O=c1c(CN2CCN(c3ccccc3)CC2)coc(O)c1CN1CCN(Cc2ccccc2)CC1 101372680 PDTUEXUWAHEPDB-UHFFFAOYSA-N 474.605 2.985 0 40 JFAB C[C@@H](C(=O)NCCN1CCOCC1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1 222926720 PVUJXOFECSOGTR-SFHVURJKSA-N 461.965 2.887 0 40 JFAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 223813856 XGVZZJNPMWKABP-FQEVSTJZSA-N 489.569 2.694 0 40 JFAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1 223891301 QKRNSLQWGXZAQB-MGPUTAFESA-N 468.597 2.521 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O 225438743 PSFKJKFJEPABHU-OAHLLOKOSA-N 485.528 2.813 0 40 JFAB O=C(O[C@H](CO)[C@H](OC(=O)c1ccccc1)[C@H](O)[C@H]1COC2(CCCCC2)O1)c1ccccc1 252429385 JJEBFUXIGCYODM-ODAXIHTASA-N 470.518 2.867 0 40 JFAB COc1ccccc1N(CC(=O)N(Cc1ccccc1F)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O 261115149 YKOIFWHQBKVSJV-QGZVFWFLSA-N 493.601 2.932 0 40 JFAB C[C@@H](O)CNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cc(Cl)cc(Cl)c3)cc2)C1 408583396 ZPYAIZBZDNLESL-KGLIPLIRSA-N 480.348 2.861 0 40 JFAB CCN(CC)C(=O)c1ccccc1NC(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O 408601998 BJZGAHJFWNYSJQ-UHFFFAOYSA-N 463.556 2.591 0 40 JFAB CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 408659165 MEEWYUHRJFFPJJ-BVKOHWRASA-N 482.533 2.567 0 40 JFAB CC(=O)c1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 408663907 PCABDKUGPRHINE-MSQQIKOBSA-N 486.524 2.789 0 40 JFAB COC(=O)c1cc(NC(=O)[C@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)ccc1Cl 408704735 RZMXAWGPEOWXIW-LBPRGKRZSA-N 468.915 2.691 0 40 JFAB COc1cccc(N2CCC(O)(CN3CC[C@H](O)[C@@](O)(COc4cc(C)cc(C)c4)C3)CC2)c1 585287356 NFSLHDORPFJWSU-BDYUSTAISA-N 470.610 2.520 0 40 JFAB Cc1cccc(C(=O)N2CC3(C2)[C@H](C(=O)N2CCN(C)CC2)c2ccccc2C(=O)N3C(C)C)c1 1549167050 LAFFFLWGIDDLIJ-DEOSSOPVSA-N 474.605 2.612 0 40 JFAB CCn1cc(C(=O)NCc2ccc3c(c2)OCO3)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 2420461 APTPKWBRUGHNJB-UHFFFAOYSA-N 466.513 2.571 0 40 JFAB O=C(NCCCN1CCCC1=O)c1cc(S(=O)(=O)NCc2ccco2)c(Cl)cc1Cl 8945257 XHGVKIGHKDZPSM-UHFFFAOYSA-N 474.366 2.807 0 40 JFAB Cc1ccc(C2=NN(C(=O)COC(=O)c3ccc(OCC(N)=O)cc3)[C@@H](c3ccco3)C2)cc1 9114524 KWYJGRPXOUPOOF-OAQYLSRUSA-N 461.474 2.987 0 40 JFAB CC(C)(C)OC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1 9128467 KJRVMFZWWDQBMY-UHFFFAOYSA-N 478.542 2.835 0 40 JFAB CCOc1ccc(C(=O)N(Cc2cc(OC)c(OC)c(OC)c2)[C@@H]2CCS(=O)(=O)C2)cc1 9195115 SYTDREBYQAAQHO-GOSISDBHSA-N 463.552 2.941 0 40 JFAB COc1ccc(-c2cc3c(=O)n(CC(=O)N4CCN(c5ccc(F)cc5)CC4)ccn3n2)cc1 9321164 LBZLDRPUYXBMJO-UHFFFAOYSA-N 461.497 2.660 0 40 JFAB Cc1c(CC(=O)N[C@H]2CS(=O)(=O)C[C@@H]2O)c(=O)oc2c(C)c3occ(-c4ccc(F)cc4)c3cc12 9419182 KTVDMATVGUVEML-SFTDATJTSA-N 499.516 2.779 0 40 JFAB COc1ccc(NC(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)cc1S(N)(=O)=O 9491821 UVVOQTPRXVVVDF-UHFFFAOYSA-N 477.543 2.806 0 40 JFAB O=C(CSc1nnc(NC2CC2)s1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 9494580 NKFQLOPOVLHNOV-UHFFFAOYSA-N 489.648 2.891 0 40 JFAB C[C@H](CSc1nc2ccccc2o1)Cn1c(N2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C 9518765 GZBKYXOEUGRDER-AWEZNQCLSA-N 454.556 2.983 0 40 JFAB O=C(CSc1nc2c(c(=O)n1-c1ccc(OC(F)(F)F)cc1)SCC2)N1CCOCC1 9602872 UEBUIPXCKRCOAS-UHFFFAOYSA-N 473.498 2.730 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(NC(=O)COc3ccc(Br)cc3)CC2)cc1 9676820 WLHFPNCRYRVABY-UHFFFAOYSA-N 483.384 2.806 0 40 JFAB Cc1ccc(C)c(CN2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3ccccc3C)CC2)c1 9714194 FXMOKVULPFWXAC-UHFFFAOYSA-N 472.593 2.719 0 40 JFAB C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nnc(-c3cccs3)n2C2CC2)C1=O 9813214 NNSKNYSJTUOQNN-NRFANRHFSA-N 468.564 2.932 0 40 JFAB COc1cccc(NC(=O)CSC(Nc2ccccc2)=C2C(=O)N(C)C(=O)N(C)C2=O)c1 9974219 QAJVORXHMHBPTQ-UHFFFAOYSA-N 454.508 2.741 0 40 JFAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1 10844298 KKVDHWIVFTWBFA-UHFFFAOYSA-N 456.469 2.772 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)O[C@@H](C)C(=O)Nc1cc(C)no1 11003321 KBAQNXUPIDGZHJ-HNNXBMFYSA-N 465.528 2.740 0 40 JFAB COc1ccc(C(=O)N2CCN(C(=O)c3nn(-c4ccccc4)c(=O)c4ccccc34)CC2)cc1 12782599 XSJDNSDNGLEGJP-UHFFFAOYSA-N 468.513 2.993 0 40 JFAB COc1cccc2cc(C(=O)N3CCN(S(=O)(=O)c4ccccc4C(F)(F)F)CC3)c(=O)oc12 12808662 MDGKHXVUUMJMNE-UHFFFAOYSA-N 496.463 2.967 0 40 JFAB COc1ccc(CCN(C(=O)c2ccco2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1OC 12820879 SDWIVVHTBNCHOJ-UHFFFAOYSA-N 490.516 2.667 0 40 JFAB CC(C)(C)C(=O)COC(=O)c1ccccc1SCC(=O)N1CCN(c2ncccn2)CC1 12931225 GXVGEKJHJNWYAO-UHFFFAOYSA-N 456.568 2.690 0 40 JFAB CCCCCn1nc(C(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2ccccc2c1=O 13120782 YSSZISGQNKAWLB-UHFFFAOYSA-N 498.605 2.538 0 40 JFAB COC(=O)c1c(C)[nH]c(C(=O)O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1C 14233760 QSPUBPFLTWVBGB-MRXNPFEDSA-N 491.566 2.777 0 40 JFAB COc1ccc(CN(C)CC(=O)Nc2ccc(S(=O)(=O)N(C)C(C)C)cc2)c(OC)c1OC 14235134 WGHYAPYAVKXJBV-UHFFFAOYSA-N 479.599 2.812 0 40 JFAB Cc1cc(=O)c(C(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)nn1-c1ccccc1 14242450 RVNDLNNZTOGIMH-UHFFFAOYSA-N 488.569 2.841 0 40 JFAB O=C(c1ccc(-n2cncn2)cc1)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 15766348 XXLWJOZSQODXJE-UHFFFAOYSA-N 466.350 2.721 0 40 JFAB CCCNC(=O)c1ccccc1NC(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O 19856822 MGSCLWZVRNCQSZ-UHFFFAOYSA-N 453.948 2.893 0 40 JFAB Cc1ccc(N(Cc2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)n2C)S(C)(=O)=O)cc1 19925921 VUHBOHQIHNMEPU-UHFFFAOYSA-N 489.579 2.549 0 40 JFAB COc1ccc(N(CC(=O)NCCSCc2ccc(C)cc2)S(C)(=O)=O)cc1OC 20237189 KTAZWDQHDFGLOQ-UHFFFAOYSA-N 452.598 2.828 0 40 JFAB O=C(CN1CCN(C/C=C/c2ccccc2)CC1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 22806315 CIZRWHDEWPLZJJ-RMKNXTFCSA-N 468.623 2.741 0 40 JFAB CCc1ccc(NC(=O)CSc2nc(=O)n(CCN3CCOCC3)c3c2CCCC3)cc1 22909063 DVBXVODHCCUTIV-UHFFFAOYSA-N 456.612 2.748 0 40 JFAB Cc1ccc(NC(=O)CSc2nc(=O)n(CCN3CCOCC3)c3c2CCCC3)cc1F 22909189 WLNAHFZWAHMRGW-UHFFFAOYSA-N 460.575 2.633 0 40 JFAB CCCCn1c(N)c(N2CCOCC2)c(=O)n(CC(=O)Nc2ccc(Oc3ccccc3)cc2)c1=O 32682565 XJCVOFJZGCVTFJ-UHFFFAOYSA-N 493.564 2.660 0 40 JFAB COc1cccc(-c2nc(Cn3nnc(C(=O)Nc4ccc5c(c4)OCCO5)c3N)c(C)o2)c1OC 33169956 QIIXMLNLHNADIE-UHFFFAOYSA-N 492.492 2.913 0 40 JFAB CC[C@H]1CCCCN1c1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1ccc(NC(C)=O)cc1)CC(=O)N2 40390471 VUUKDJYRWFNEFB-IRXDYDNUSA-N 452.515 2.562 0 40 JFAB COc1cc(S(=O)(=O)NC[C@H](C)NS(=O)(=O)c2ccc(Cl)c(OC)c2)ccc1Cl 54363264 QSHFBUYXGNAGOR-NSHDSACASA-N 483.395 2.656 0 40 JFAB CCCn1cc(C(=O)n2nc(C)cc2C)c(S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)n1 67197385 WVSASRAUOQIXAU-UHFFFAOYSA-N 491.017 2.959 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3ccc(C)cc3)CC2)NC(=O)N[C@@H]1c1ccccc1OC 67287630 XQZJRBNPMWNAJR-XMMPIXPASA-N 464.566 2.997 0 40 JFAB CN1CCN(Cc2ccccc2)C[C@@H]1c1nnc2ccc(C(=O)NCCc3ccccn3)cn12 96156635 AYZDTKRIECVLEU-HSZRJFAPSA-N 455.566 2.586 0 40 JFAB COc1cc(CN2CCN(C(=O)c3cc4c(=O)n5ccccc5nc4s3)CC2)cc(OC)c1OC 96347290 VNETUBJJTLVCMQ-UHFFFAOYSA-N 494.573 2.893 0 40 JFAB CCOc1ccccc1N(CCCC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NC)S(C)(=O)=O 222914057 PTWDBIQXAKPGMB-FQEVSTJZSA-N 489.638 2.837 0 40 JFAB C[C@H](C(=O)NCC1(c2ccccc2)CCOCC1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 223248611 NXLBRGLVFJXGHS-MRXNPFEDSA-N 452.523 2.984 0 40 JFAB CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 224064589 LKSWWFRXCJCCDZ-QGZVFWFLSA-N 466.003 2.702 0 40 JFAB CN(C)S(=O)(=O)c1ccc(OCCNS(=O)(=O)Cc2c(Cl)cccc2Cl)cc1 224232668 WCETUQNJSBEQOQ-UHFFFAOYSA-N 467.396 2.742 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 224653462 ZLPXLJLHWPODJW-INIZCTEOSA-N 467.538 2.674 0 40 JFAB COc1ccc(-c2noc(CN(C)C(=O)[C@@H]3CCCN(S(=O)(=O)c4ccccc4)C3)n2)cc1 225515982 QUMFHSWDXOUVHS-GOSISDBHSA-N 470.551 2.805 0 40 JFAB COC(=O)[C@H]1CN(C(=O)c2cc3cc(N(C)S(C)(=O)=O)ccc3s2)c2ccccc2O1 225851281 MYGDALMIZMLQSK-QGZVFWFLSA-N 460.533 2.878 0 40 JFAB CNC(=O)c1cccc([C@H]2CN(CC(=O)Nc3c(C)nn(Cc4ccccc4)c3C)CCN2C)c1 257327608 XCAQTTOQAOUAIZ-XMMPIXPASA-N 474.609 2.835 0 40 JFAB COc1ccc(F)cc1S(=O)(=O)N1CCC[C@H](C(=O)NCc2c(OC)cccc2OC)C1 260749519 VXJXXDLUCKCPKA-HNNXBMFYSA-N 466.531 2.569 0 40 JFAB CC(=O)Nc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)cc2)cc1 408661956 OZENNCUVVCSBLU-SFTDATJTSA-N 461.474 2.896 0 40 JFAB Cc1ccc(CSCCNC(=O)[C@@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1 408704494 OLYZYTSMHSSUBB-QGZVFWFLSA-N 464.609 2.970 0 40 JFAB O=C1COc2ccc(S(=O)(=O)N3CCN(C(=O)c4cccc5c6c([nH]c45)CCCC6)CC3)cc2N1 521799699 DIFQSYCIUUQTOG-UHFFFAOYSA-N 494.573 2.524 0 40 JFAB CC(=O)N1CCCN(Cc2ccccn2)CCCN(C(=O)Cn2nc(C)nc2C)Cc2ccccc21 643581282 IUTBRIMBAHLBDE-UHFFFAOYSA-N 489.624 2.968 0 40 JFAB COc1ccc(/C=c2\sc3n(c2=O)CN(c2cccc(Br)c2)CN=3)cc1OC 2352154 LTFXUCQVOXBCIU-NVMNQCDNSA-N 460.353 2.573 0 40 JFAB O=C(CCNS(=O)(=O)c1cccc(C(F)(F)F)c1)OCC(=O)N1CCc2ccccc21 2639251 QOQFHKKGVGRZIX-UHFFFAOYSA-N 456.442 2.506 0 40 JFAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)Nc2nnc(C3CC3)s2)C(C)C)c1 2662480 OZWPXPMIWZALNS-KRWDZBQOSA-N 479.628 2.839 0 40 JFAB CCc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4ccc(Br)cc4)[C@H]3C2=O)cc1 2786940 LNAMHLPHELFFQT-ZWKOTPCHSA-N 456.300 2.943 0 40 JFAB O=C(COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1)NCc1ccc2c(c1)OCO2 3272201 PHFXRRFDOPSRGU-OAQYLSRUSA-N 460.486 2.616 0 40 JFAB Cc1nnc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1-c1ccccc1 3405746 ICJQVNGMUXFWGA-MRXNPFEDSA-N 487.607 2.716 0 40 JFAB C[C@@H]1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1 8671100 PJSUJCOCIIMTHZ-LJQANCHMSA-N 463.625 2.761 0 40 JFAB aggregator CCOC(=O)N1CCN(C(=O)c2cccc(NS(=O)(=O)c3ccc(F)c(F)c3)c2)CC1 8686924 KXDWFCJMJMDAEV-UHFFFAOYSA-N 453.467 2.680 0 40 JFAB COc1ccccc1-c1nnc(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)n1-c1ccccc1 8899669 VUVSTUZRRHELCS-UHFFFAOYSA-N 490.545 2.685 0 40 JFAB Cc1c(NC(=O)COC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)c(=O)n(-c2ccccc2)n1C 9138794 BNQUWUWELFXFKA-QFIPXVFZSA-N 494.548 2.917 0 40 JFAB C[C@H](O)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCCOc1ccc(Br)cc1 9154441 SORHIAKCRCONAP-SJCJKPOMSA-N 492.775 2.752 0 40 JFAB Cn1c(=O)c2c(nc3n(Cc4ccc5c(c4)OCO5)c(-c4ccc(Cl)cc4)cn23)n(C)c1=O 9158654 ULNJFTCHQCFPHC-UHFFFAOYSA-N 463.881 2.784 0 40 JFAB CCN(CC)S(=O)(=O)c1cc(NC(=O)CSc2nnnn2-c2ccc(OC)cc2)ccc1C 9466309 CFSVHFXLKGGLNO-UHFFFAOYSA-N 490.611 2.741 0 40 JFAB COc1ccc(Cn2nnnc2SCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)cc1 9546993 ZKGZXXDYXYYZCJ-IBGZPJMESA-N 467.551 2.957 0 40 JFAB Cc1ccc(CN(C)C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)o1 12516346 XYMSNYVMCVBAAN-UHFFFAOYSA-N 461.584 2.871 0 40 JFAB Cc1occc1-c1nnc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1C 12569190 MCENFNKPOLQAEJ-OAHLLOKOSA-N 491.595 2.524 0 40 JFAB CCC(C)(C)NC(=O)[C@@H]1N(C2CCCC2)C(=O)[C@@H]2[C@@H](C(=O)NCc3cccs3)[C@H]3C=C[C@]21O3 12645280 OFTGLLBKGULVDB-PDGNJTGUSA-N 471.623 2.762 0 40 JFAB O=C1CCc2cc(S(=O)(=O)Nc3c(C(=O)N4CCOCC4)oc4ccccc34)ccc2N1 12650579 IEGOFLBAJAVKEV-UHFFFAOYSA-N 455.492 2.591 0 40 JFAB COc1cc(OC)cc(C2=N/C(=C/c3cc(OC)c(OC(C)=O)c(OC(C)=O)c3)C(=O)O2)c1 12797863 KNZWWLZVWIQBEV-NGYBGAFCSA-N 455.419 2.908 0 40 JFAB O=C(NCC[C@H]1CCCO1)c1cc(=O)[nH]c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc12 12809901 YKNQEOGLLPWTSL-MRXNPFEDSA-N 459.499 2.767 0 40 JFAB O=C(NCCc1ccccc1F)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 12949908 FPJDTBWRLBSAOX-UHFFFAOYSA-N 470.364 2.847 0 40 JFAB COCCN(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCCC1)c1ccc(F)cc1 13507487 CPMZICJZJGXICC-JOCHJYFZSA-N 459.518 2.814 0 40 JFAB COCCN(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCCC1)c1ccc(OC)cc1 13508012 DNWYJZPYJAOXAO-QHCPKHFHSA-N 471.554 2.683 0 40 JFAB CCOc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NCCOC)c1ccco1 13508478 WDUOFICCLOXHDJ-XMMPIXPASA-N 477.521 2.960 0 40 JFAB CCOC(=O)c1cccc(NC(=O)[C@@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c1C 13613688 ZTMSDZHQYHUNKT-OAHLLOKOSA-N 462.524 2.736 0 40 JFAB CC(C)n1cc(C(=O)N2CCN(C(=O)c3ccco3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 16839063 XXTJJLPFOHFPBG-UHFFFAOYSA-N 459.506 2.911 0 40 JFAB COc1ccccc1CNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(OC)c(OC)c1 20005630 AAZIFDLPXHHQKZ-NRFANRHFSA-N 484.574 2.918 0 40 JFAB CCc1ccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)cc3)n2)cc1 21783411 ABJXIHPQLMUMRI-HDICACEKSA-N 496.589 2.845 0 40 JFAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCN(C)CC2)c2ccc(Cl)cc2)cc1 22829521 UAVGALGMOHZFLZ-UHFFFAOYSA-N 479.046 2.597 0 40 JFAB Cc1ccc(C(=O)c2c(NC(=O)COC(=O)C3=NNC(=O)CC3)sc3c2CCCC3)cc1 25425191 IJWFVGNRQHMVIZ-UHFFFAOYSA-N 453.520 2.914 0 40 JFAB CCNc1nc(SCC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)nc2ccccc12 31766342 VKKFIEXRGMCDEJ-UHFFFAOYSA-N 476.562 2.528 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)CC2)cc1C 32863089 VGAGCXNGJFHQTD-SFHVURJKSA-N 459.568 2.852 0 40 JFAB CSCC[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)c1nc2ccccc2[nH]1 36259625 FXHPIZHJMVSJAB-NRFANRHFSA-N 487.651 2.723 0 40 JFAB Cc1cnc2c(S(=O)(=O)N3c4ccccc4CC[C@H]3C(=O)N3CCN(C)CC3)cccc2c1 36396026 VVBIBPBIYRNMGT-QFIPXVFZSA-N 464.591 2.827 0 40 JFAB COc1ccc(-n2ncc(C(=O)OCCCN3C(=O)c4ccccc4C3=O)c2C(F)(F)F)nn1 40059650 ZDYCVNIETMBCPY-UHFFFAOYSA-N 475.383 2.533 0 40 JFAB COc1ccc(C2=NN(C(=O)COC(=O)[C@@H]3CS[C@@]4(C)CCC(=O)N34)[C@H](c3ccco3)C2)cc1 40158998 PPILJHFXDVVWSW-JXQFQVJHSA-N 483.546 2.963 0 40 JFAB COc1cccc(CNC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccccc32)c1OC 44839652 VRNSOZFRUDYXSW-UHFFFAOYSA-N 473.529 2.740 0 40 JFAB COCCN1C(=O)[C@H]2[C@@H](C1=O)[C@H](C(=O)Nc1ccc(Cl)cc1)N1c3ccccc3C=C[C@H]21 103458774 KGIUARDSEPWGMX-XRXFAXGQSA-N 451.910 2.810 0 40 JFAB CCOC(=O)C1CCN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(C)ccc2OC)CC1 108157918 ZJYPYGDIFMBGGD-UHFFFAOYSA-N 488.606 2.996 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 222528941 SAWJHEJDIACEMK-KRWDZBQOSA-N 466.003 2.904 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 223032618 ZJWKZNXSVDQVEF-NRFANRHFSA-N 459.612 2.931 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O 223542029 FMZWIGAOHPLRAH-LJQANCHMSA-N 475.611 2.795 0 40 JFAB CC(C)(C)OC[C@H](O)CN1CCN(CCNC(=O)C2c3ccccc3Oc3ccccc32)CC1 252497988 QTEDHRBAFBDKOD-HXUWFJFHSA-N 467.610 2.834 0 40 JFAB O=C1COCC(=O)N1CC(=O)N1CCC[C@@H]1c1cccc(Cc2ccc(C(F)(F)F)cc2)n1 257330635 XPGHNBYKGMUUIJ-LJQANCHMSA-N 461.440 2.740 0 40 JFAB COc1ccc(N([C@H](C)C(=O)Nc2nnc(SC(C)C)s2)S(C)(=O)=O)cc1OC 260764746 LYPJMDJTZFJQAN-LLVKDONJSA-N 460.603 2.849 0 40 JFAB COc1cccc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 260871843 KNPARJKJCLRXHO-QGZVFWFLSA-N 479.574 2.542 0 40 JFAB O=C(Cn1cc(/C=C2\NC(=O)N(Cc3ccc(F)cc3)C2=O)c2ccccc21)N1CCOCC1 408962428 RWROYCFIDZZIHY-BKUYFWCQSA-N 462.481 2.732 0 40 JFAB COc1ccccc1S(=O)(=O)N[C@@H]1CO[C@]2(CCCN(c3ncnc4ccsc34)C2)C1 2056226390 QFZLYFTUWGLCFE-YCRPNKLZSA-N 460.581 2.806 0 40 JFAB C[C@@H]1CCc2c(sc(NC(=O)COc3ccc(F)cc3)c2C(=O)N[C@@H]2CCS(=O)(=O)C2)C1 2414035 DGUOQEUSLVXAQJ-UKRRQHHQSA-N 480.583 2.946 0 40 JFAB COC(=O)c1c(NC(=O)COC(=O)CCS(=O)(=O)c2ccc(C)cc2)sc(C)c1C 2652115 DRICVWLLXKSHNA-UHFFFAOYSA-N 453.538 2.806 0 40 JFAB COc1cc2c(cc1OC)CN([C@H](C)C(=O)Nc1ccc(S(=O)(=O)N3CCCC3)cc1)CC2 2653723 GPHJORXVBFYYKG-QGZVFWFLSA-N 473.595 2.874 0 40 JFAB CN(CC(=O)Nc1ccc(F)cc1)C(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 8621481 NNEIPXPNCZKHTL-UHFFFAOYSA-N 474.492 2.718 0 40 JFAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCCO4)C2=O)cc1 8735962 TYRZDEYKPIRYCN-FQRUVTKNSA-N 479.533 2.987 0 40 JFAB NC(=O)[C@H]1CN(C(=O)Cn2cnc3scc(-c4ccc(F)cc4)c3c2=O)c2ccccc2O1 8855655 PJGUOBLCPFLVLZ-GOSISDBHSA-N 464.478 2.544 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)N2CCN(c3nc4ccccc4s3)CC2)cc1 8927807 KDAIPMZKLJZEJN-HXUWFJFHSA-N 486.619 2.807 0 40 JFAB Cc1cc(Br)ccc1NC(=O)CNC(=O)CN(C)S(=O)(=O)/C=C/c1ccccc1 8939998 ISBNAQFFYDBUAY-ZHACJKMWSA-N 480.384 2.745 0 40 JFAB COc1ccc(CN2C(SCC(=O)OCc3ccccc3)=N[C@H]3CS(=O)(=O)C[C@@H]32)cc1OC 9420238 WJEQNUJSXMASOI-OALUTQOASA-N 490.603 2.518 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1C(=O)N1CCCCC1 9426088 ZVCHTFSQPVRUGU-UHFFFAOYSA-N 461.559 2.971 0 40 JFAB CCCCN1C(=O)c2ccc(C(=O)OCc3c(C(=O)OC)sc(N)c3C(=O)OC)cc2C1=O 9464178 MTFZFHXNZILWJF-UHFFFAOYSA-N 474.491 2.657 0 40 JFAB Cc1cc(C)n2nc(C(=O)OCC(=O)/N=c3\sccn3Cc3ccccc3Cl)nc2n1 9467911 FOKVXHZAXBFQAF-ATJXCDBQSA-N 456.915 2.590 0 40 JFAB COc1c(F)c(F)cc2c(=O)c(C(=O)N3CCN(C(=O)c4ccco4)CC3)cn(C3CC3)c12 9485959 NZNVWQRWUFVWAU-UHFFFAOYSA-N 457.433 2.814 0 40 JFAB COC(=O)c1ccccc1NC(=O)COC(=O)CCCNS(=O)(=O)c1ccc2ccccc2c1 9493288 YXFNVIOVFXFAPW-UHFFFAOYSA-N 484.530 2.867 0 40 JFAB O=S(=O)(/C=C/c1ccccc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 9509549 RAXYUGDDWBKMIV-LICLKQGHSA-N 477.608 2.720 0 40 JFAB C[C@@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(NC(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1 9669904 FCGFHBGLTVUDMJ-DGQTTZFYSA-N 473.595 2.918 0 40 JFAB CC1CCC2(CC1)NC(=O)N(NC(=O)CSc1nnc(-c3cccs3)n1C1CC1)C2=O 9817556 MTCGYMLSRRFNIH-UHFFFAOYSA-N 460.585 2.966 0 40 JFAB O=C(CN1CC[C@@H]2CCCC[C@@H]2C1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 9870496 VYTMIHRAVMYCEC-LEWJYISDSA-N 490.670 2.758 0 40 JFAB COc1ccc(Br)c(C(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)c1 9884553 SBKHGJQXRILLBN-UHFFFAOYSA-N 485.356 2.740 0 40 JFAB COc1ccc(CC(=O)Nc2cc(C)nn2-c2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)cc1OC 12444292 VWWKRTVYPPFEDZ-UHFFFAOYSA-N 485.504 2.801 0 40 JFAB COc1cn(-c2ccccc2)nc1C(=O)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 12847899 WSVCEMNNPZWMSI-UHFFFAOYSA-N 460.943 2.681 0 40 JFAB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)[C@H]1CC(=O)N(Cc2ccc(C)cc2)C1 12857447 RCWVTYSJZHADNR-FQEVSTJZSA-N 450.539 2.789 0 40 JFAB COc1ccc(-c2nn(CN3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)c(=S)o2)cc1 13071757 NIZHOHWRPNEHTF-HXUWFJFHSA-N 468.535 2.823 0 40 JFAB O=C(COC(=O)CN1C(=O)c2ccccc2C1=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 13100930 CJEKMTUPHJJMIV-UHFFFAOYSA-N 457.414 2.866 0 40 JFAB COc1ccc(OC)c2c1CN(c1nccc(N3Cc4c(OC)ccc(OC)c4[C@@H](O)C3)n1)C[C@H]2O 13164802 GGXYHYVKUYVEOU-ZWKOTPCHSA-N 494.548 2.618 0 40 JFAB Cc1ccc(S(=O)(=O)NCC(=O)N(C[C@@H]2CCCO2)[C@H](C(=O)NC2CCCCC2)C(C)C)cc1 13502885 WTFZHIJHFJFHGL-URXFXBBRSA-N 493.670 2.754 0 40 JFAB Cc1ccc(N2C[C@@H](C(=O)N3CCC(C(=O)Nc4ccc5c(c4)OCCO5)CC3)CC2=O)cc1 13518900 MXAZTWJNHFGQNR-IBGZPJMESA-N 463.534 2.996 0 40 JFAB O=C1O[C@H](O[C@@H]2OC(=O)C(Br)=C2Br)C(Br)=C1Br 17988983 UNPRUIATZDFQIL-OCAPTIKFSA-N 497.715 2.772 0 40 JFAB COc1c2c(cc3c1[C@H](c1c(O)[nH]c(=O)n([C@@H](C)CCc4ccccc4)c1=O)N(C)CC3)OCO2 20757867 QFNGFUUGROOADX-YCRPNKLZSA-N 479.533 2.751 0 40 JFAB biogenic CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccccc3OC)CC2)N[C@H]1c1cccc(C)c1 20801514 VNZYXPQXYKZOCE-YADHBBJMSA-N 450.539 2.532 0 40 JFAB COc1ccc(COC[C@@H](O)CN2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)cc1OC 23243111 OVEAGRJPFKIFOI-QFIPXVFZSA-N 492.638 2.711 0 40 JFAB COC(=O)CNS(=O)(=O)c1ccc(NC(=O)c2ccc3c(c2)C(=O)c2ccccc2-3)cc1 23696936 KUMZCSZNGSRDSY-UHFFFAOYSA-N 450.472 2.602 0 40 JFAB Cc1cc(NC(=O)[C@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)ccc1N1CCN(C)CC1 24576666 PLDLBVCQMFDYDG-IBGZPJMESA-N 481.622 2.546 0 40 JFAB COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)=O)cc3)c(=O)n2[C@H]1c1ccccc1Cl 26770697 ILVZVBWSMZGDSW-SRKIZSPNSA-N 482.945 2.987 0 40 JFAB COc1cccc(N2CCN([C@@H](C(=O)O)c3c[nH]c4ccc(NC(=O)CCC(=O)O)cc34)CC2)c1 36355048 FUOJVSKFYMCTSH-XMMPIXPASA-N 480.521 2.928 0 40 JFAB COC(=O)c1c(NC(=O)CN2CCC[C@@H]2C(=O)NCc2ccco2)sc2c1CC[C@@H](C)C2 36390293 JZXPRGIHBYZVML-RHSMWYFYSA-N 459.568 2.972 0 40 JFAB CN(CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)Cc1nc2ccccc2s1 57323105 OFHMATCSXRKXQM-UHFFFAOYSA-N 484.647 2.750 0 40 JFAB CC(=O)N(C)c1ccc(OC[C@H](O)CN(Cc2ccco2)S(=O)(=O)c2ccccc2)cc1 90541481 JFMQCBKFLIIZHL-HXUWFJFHSA-N 458.536 2.893 0 40 JFAB Cc1cc(C)c2c(NC(=O)CCN3C(=O)[C@@H]4CCCC[C@H]4C3=O)c(C(=O)N3CCOCC3)sc2n1 102107242 ZBLVTTUGFHYKKB-IAGOWNOFSA-N 498.605 2.889 0 40 JFAB COc1ccc(CNC(=O)C2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)c(OC)c1OC 216398735 BRRDHWQNBXXLHO-UHFFFAOYSA-N 480.558 2.710 0 40 JFAB Cc1n[nH]c(SCCNC(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)n1 222707927 YRVUHXYKTWFJHH-UHFFFAOYSA-N 487.607 2.542 0 40 JFAB COc1ccc(C(=O)NCCNc2ccnc3cc(Cl)ccc23)cc1S(=O)(=O)N(C)C 222911604 JLOSMEDBLOAENB-UHFFFAOYSA-N 462.959 2.989 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O 222953733 RGSAPQNCOYEYBW-QGZVFWFLSA-N 479.574 2.544 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 223785723 GRFATWORTYLDCZ-QGZVFWFLSA-N 463.575 2.708 0 40 JFAB S=C(NCc1ccc(-c2ccccc2)o1)Nc1nc(N2CCOCC2)cc(N2CCOCC2)n1 225917800 UZGJVFOWTYTGTG-UHFFFAOYSA-N 480.594 2.896 0 40 JFAB Cc1ncoc1C(=O)N[C@@H]1C[C@@H](Oc2cccc(F)c2)[C@H](O)[C@H]1N1CCc2ccccc2C1 257239090 HNXPEYYEBSIOCK-LUKWVAJMSA-N 451.498 2.860 0 40 JFAB COc1ccccc1C(=O)N1CC[C@@H](Cc2nc(Nc3cc(C)n[nH]3)cc(N3CCN(C)CC3)n2)C1 257265805 MAKCDYNLWKWDIX-IBGZPJMESA-N 490.612 2.717 0 40 JFAB CC(=O)N[C@@]12CN(CC(=O)Nc3ccc4c(c3)OCCCO4)CC[C@@H]1[C@@H](c1ccccc1)N(C)C2 257308089 TVIYMNHDLNIAOJ-XCRWMPKNSA-N 478.593 2.670 0 40 JFAB CC(=O)N[C@@]12CN(C(C)=O)CC[C@@H]1[C@@H](c1ccccc1)N(CC(=O)Nc1cc(C)ccc1F)C2 257312475 UODAZTXTJUGWPE-LPPUWEFUSA-N 466.557 2.873 0 40 JFAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(C)cc3)C2)cc1 408659400 SHJBRZIBRDKVBX-FQEVSTJZSA-N 495.532 2.627 0 40 JFAB C[C@H](C(=O)OCC(=O)Nc1ccc(Br)cc1Cl)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408663642 QDGOZAWYEZCVPW-HPSDOGTCSA-N 481.730 2.780 0 40 JFAB COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1C(C)C 408680566 NOPSFZCMQCUBIC-UHFFFAOYSA-N 454.570 2.640 0 40 JFAB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3ccc(C(=O)OC)cc3)c2=O)=N1 409034011 MXIKLGNSEYOAQP-LUDQZLGDSA-N 462.527 2.585 0 40 JFAB Cc1cccc(C(=O)NCc2nn(CC(=O)N3CCN(c4ccccc4)CC3)c(=S)n2C)c1 409160578 UKOLUWCBSUHVBQ-UHFFFAOYSA-N 464.595 2.538 0 40 JFAB COc1cc([C@H](CC(=O)NCCc2nc(-c3ccco3)no2)c2oc(C)cc(=O)c2O)ccc1O 524731686 HMXPEPNPBSYWLK-HNNXBMFYSA-N 481.461 2.892 0 40 JFAB biogenic COc1ccc(CN2C[C@]3(CCN(C(=O)CN(C)C(C)C)C3)Oc3ccccc3S2(=O)=O)cc1 585091858 PSZSFHQWFFUBKO-RUZDIDTESA-N 487.622 2.590 0 40 JFAB NC(=O)C[C@@]1(COc2ccc(Cl)cc2)CN(C(=O)COc2ccc(Cl)cc2)CCO1 585283405 FBXCSOZCTJWJCW-NRFANRHFSA-N 453.322 2.924 0 40 JFAB Cc1ccc(-c2nnn(CC(=O)N(C[C@@H]3CCCO3)[C@H](C(=O)NC3CCCC3)c3ccc(C)o3)n2)o1 886173 HPKHKRREHBGTFO-CVDCTZTESA-N 496.568 2.951 0 40 JFAB CCc1cccc(CC)c1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1 1347185 TZMWNXYGRPRCSK-LJQANCHMSA-N 468.583 2.827 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)OCCN2C(=O)c3ccccc3C2=O)c1 3564513 DWQSQWWSIJNQSE-UHFFFAOYSA-N 464.927 2.824 0 40 JFAB COC(=O)[C@@](C)(NC(=O)[C@@H](CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c1ccccc1 6005336 MIIRPCCNBGCALP-MWTRTKDXSA-N 450.532 2.816 0 40 JFAB C[C@H]1C[C@H](C)CN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCSc2nc3ccccc3o2)C1 6529358 ZEVXICRMVZSAHV-KBPBESRZSA-N 454.556 2.839 0 40 JFAB biogenic CCn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCC(=O)Nc1ccc(OC)cc1 8400822 SXGCZBJBKKKNLK-UHFFFAOYSA-N 469.523 2.696 0 40 JFAB Cc1ccc(S(=O)(=O)N2C[C@@H](O)C[C@@H]2C(=O)OCC(=O)c2ccccc2Cl)cc1C 8696100 SNVGFBJGNVGHSV-HNAYVOBHSA-N 451.928 2.507 0 40 JFAB O=C(CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)N1CC[C@@H]2CCCC[C@@H]2C1 8772456 MSROJPQSVXIONT-ZWKOTPCHSA-N 461.584 2.808 0 40 JFAB C[C@@H](OC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1)C(=O)Nc1ccc(C(N)=O)cc1 8884641 LSULEIHNZYFSGC-MRXNPFEDSA-N 481.530 2.795 0 40 JFAB O=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1cccc(N2C(=O)c3ccccc3C2=O)c1 8931309 OFKSJEUCGMOCQR-UHFFFAOYSA-N 469.497 2.993 0 40 JFAB CC(C)CCN(C(=O)COc1ccccc1F)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9124983 UGEPNTHDXFMVLW-UHFFFAOYSA-N 454.502 2.764 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 9253856 YMDZJCUGMZJEQL-SFHVURJKSA-N 499.589 2.932 0 40 JFAB COc1ccc(/C=C/C(=O)OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)c(OC)c1 9373541 OLIDVDIVJPGMNP-UXBLZVDNSA-N 482.942 2.803 0 40 JFAB CCn1c(CSc2nnc(C)n2C2CC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9378160 XTTSJINNKPWAKO-UHFFFAOYSA-N 462.601 2.604 0 40 JFAB CCOC(=O)N1CCN(C(=O)CSCC(=O)Nc2nc(-c3ccc(F)cc3)cs2)CC1 9412408 SXIQZPAWWUUXRK-UHFFFAOYSA-N 466.560 2.922 0 40 JFAB Cc1c(-c2ccccc2)sc(NC(=O)CN2CCC[C@@H]2C(=O)N(C)C)c1C(=O)N1CCOCC1 9448882 XSZZEHRBWXDNJP-LJQANCHMSA-N 484.622 2.687 0 40 JFAB Nc1nc(SCC(=O)Nc2ccc3c(c2)OCO3)[nH]c(=O)c1NC(=O)c1ccc(Cl)cc1 9518153 NAPNPUHNEGSPNK-UHFFFAOYSA-N 473.898 2.717 0 40 JFAB O=C(COC(=O)c1ccc(OC[C@H]2CCCO2)cc1)NC(=O)Nc1ccc2c(c1)OCCO2 9634994 FEZUQGXKEAFBJF-GOSISDBHSA-N 456.451 2.521 0 40 JFAB COc1ccc(CC(=O)N(Cc2ccccc2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1 9638984 DZDVNVVTRDAFMP-UHFFFAOYSA-N 470.529 2.952 0 40 JFAB CS(=O)(=O)Nc1cccc(CNC(=O)C2CCN(C(=O)c3ccc(F)cc3F)CC2)c1 10548527 CGZGJFYIBZQPET-UHFFFAOYSA-N 451.495 2.505 0 40 JFAB CCCn1c(=O)n(CC(=O)Nc2ccc([C@H](C)CC)cc2)c(=O)c2c1nc(C)n2CCOC 10883879 WTKYEIFPIYHZET-MRXNPFEDSA-N 455.559 2.877 0 40 JFAB O=C(COc1ccc(Br)cc1)N1CCC(NS(=O)(=O)c2cccs2)CC1 11228076 BMNUCUZMWSGNTQ-UHFFFAOYSA-N 459.387 2.859 0 40 JFAB CCCc1cc(=O)[nH]c(-n2nc(C3CC3)cc2NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n1 12125557 REWQBPHKKQJSKT-UHFFFAOYSA-N 496.593 2.822 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CNc1cc2c(cc1Cl)OCCCO2 12768346 DYEYGXHOKYCKFQ-UHFFFAOYSA-N 495.985 2.881 0 40 JFAB CS(=O)(=O)CC[C@H](C(=O)Nc1ccc(Br)cc1F)N1C(=O)c2ccccc2C1=O 12799918 MSWGSPWKZWAQCB-MRXNPFEDSA-N 483.315 2.626 0 40 JFAB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)NCCN3CCOCC3)n2)cc1 12844537 PAKJHNVUSUWRPQ-UHFFFAOYSA-N 456.490 2.712 0 40 JFAB CCc1ccccc1NC(=O)CN1CCN(C(=O)c2ccc(OCC(F)(F)F)nc2)CC1 12904917 AKTGVSVYGCJYGZ-UHFFFAOYSA-N 450.461 2.982 0 40 JFAB O=C(OCc1cc(Cl)cc2c1OCOC2)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(Cl)cc1 13148845 OJXJCASVPIHBKX-WMZOPIPTSA-N 488.345 2.727 0 40 JFAB CCC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(OC)cc1 13503026 BXMFYJSVFMFYRC-FQEVSTJZSA-N 479.599 2.679 0 40 JFAB COc1ccc(-c2noc(CN3CCN(C(=O)[C@@H]4CC(=O)Nc5cc(F)ccc54)CC3)n2)cc1 14490581 BLWNAVFBOWUFNT-LJQANCHMSA-N 465.485 2.655 0 40 JFAB CC(=O)Nc1cccc(NC(=O)CSc2ncc(CO)n2CC(=O)NCc2ccc(F)cc2)c1 16890546 OWRXQYMVBVCXBR-UHFFFAOYSA-N 485.541 2.520 0 40 JFAB O=C1CCSc2ccc(C(=O)N3CCN(S(=O)(=O)c4ccc(Cl)s4)CC3)cc2N1 17906973 ITTAODVCOFUEDV-UHFFFAOYSA-N 472.013 2.983 0 40 JFAB COc1ccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCN2CCOCC2)cc1OC 20308149 SFBYCUWGDKOBTL-JOCHJYFZSA-N 468.481 2.827 0 40 JFAB COc1ccc(S(=O)(=O)N(CCCN2CCOCC2)Cc2ccc(OC)c(OC)c2)cc1 20478777 LQDRDRPBNJRSBA-UHFFFAOYSA-N 464.584 2.626 0 40 JFAB CCCn1c(CN(CC)Cc2nc3ccccc3c(=O)[nH]2)nc2cc(S(=O)(=O)N(C)C)ccc21 20684661 JTYFRAYFTHZXQG-UHFFFAOYSA-N 482.610 2.955 0 40 JFAB Cc1ccc(Cl)cc1N1CCN(C(=O)COc2ccc(N(C)S(C)(=O)=O)cc2)CC1 22230710 URXKSRHAZUPZJI-UHFFFAOYSA-N 451.976 2.772 0 40 JFAB CC(C)(C)OC(=O)N1CCC(NC(=O)C2CCN(c3nc4ccccc4[nH]c3=O)CC2)CC1 22582813 SWFCJSWTIUFVDO-UHFFFAOYSA-N 455.559 2.655 0 40 JFAB O=C(Nc1cccc(F)c1)c1ccccc1NC(=O)C1CCN(c2ccc3nnnn3n2)CC1 22971130 HHDWQLVJKOWMTL-UHFFFAOYSA-N 460.473 2.766 0 40 JFAB CN(Cc1nc2ccccc2[nH]1)C(=O)c1cc(S(=O)(=O)N(C)Cc2nc3ccccc3[nH]2)c[nH]1 24750075 RCWYVOMADGBKHJ-UHFFFAOYSA-N 477.550 2.860 0 40 JFAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(C[C@H]1CCCO1)C2=O 24847120 WJHIUPRYPZGBBH-OAHLLOKOSA-N 472.881 2.919 0 40 JFAB CC(C)(C)Nc1nc(Oc2ccc(=O)n(Cc3ccc(Cl)cc3)n2)nc(N2CCOCC2)n1 28286311 UXSMWCOXFZPPOW-UHFFFAOYSA-N 471.949 2.969 0 40 JFAB CNC(=O)[C@H]1CN(C(=O)c2cccc(S(=O)(=O)N(C)C3CCCCC3)c2)c2ccccc2O1 29767457 KUHCWSPNYHDXQO-JOCHJYFZSA-N 471.579 2.794 0 40 JFAB Cc1cc(CN2CCN(C(=O)c3cccc(S(=O)(=O)N4CCc5ccccc54)c3)CC2)on1 32756596 SINVGMVMDOIGOU-UHFFFAOYSA-N 466.563 2.692 0 40 JFAB CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@H]1C[C@H](O)CC(=O)O1 35653116 SOEGVMSNJOCVHT-RJCHQFKYSA-N 463.531 2.882 0 40 JFAB in-vitro CCOC(=O)c1ccc(NC(=O)CN(c2cc(OC)ccc2OC)S(C)(=O)=O)cc1Cl 38754250 KNHARLWWSVKONZ-UHFFFAOYSA-N 470.931 2.939 0 40 JFAB COc1ccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccc(OC)c(OC)c3)c2=O)cc1 67694803 JXZABBSTMCOGTB-UHFFFAOYSA-N 481.530 2.938 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCC[C@H](C(=O)NCCCc2nc(-c3ccncc3)cs2)C1 69351507 QBGPXMDUFDNYPW-SFHVURJKSA-N 489.623 2.960 0 40 JFAB Cc1c(CC(=O)NC[C@H]2CC[C@H](C(=O)NCCCC(=O)O)CC2)c(=O)oc2cc(O)c(Cl)cc12 101370694 ZHYDXJXXUKRVDA-GASCZTMLSA-N 492.956 2.907 0 40 JFAB O=C1CCC(C(=O)OCC(=O)N2N=C3/C(=C\c4ccco4)CCC[C@@H]3[C@H]2c2ccco2)=NN1 104357254 DECSAUONILFBBT-IQUKDWLDSA-N 450.451 2.805 0 40 JFAB CC(=O)Nc1ccc(NC(=O)CSC(=S)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1 113481926 LRJLOLCCBRVZIL-HZPDHXFCSA-N 456.593 2.883 0 40 JFAB O=C1CN(c2nc3ccccc3c(=O)n2Cc2ccccc2)CC(=O)N1CCc1ccccc1 146070845 OOJJOJRXIWFVNB-UHFFFAOYSA-N 452.514 2.863 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 222503997 KMYNFENYXHQDQL-INIZCTEOSA-N 451.976 2.578 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C 223181417 VQYSWPLIBJUIHO-FQEVSTJZSA-N 499.008 2.645 0 40 JFAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 223587356 UQXAZPWRABVVPR-FQEVSTJZSA-N 471.579 2.555 0 40 JFAB COc1ccc(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)c(C)c1C 224422680 XIBUWPKCEQGYDW-UHFFFAOYSA-N 482.624 2.844 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1cccc(CN2CCCCC2)c1 224669543 XVRLVVNQIVUHCQ-UHFFFAOYSA-N 487.622 2.632 0 40 JFAB CN(C)[C@@H]1C[C@@H](C(N)=O)N(C(=O)c2ccc(OCCN3CCCCC3)cc2)[C@H]1c1ccccc1 257206432 BDJVXERNMAXWRZ-DSITVLBTSA-N 464.610 2.923 0 40 JFAB CN(C[C@]1(O)CCCN(c2ccnc3ccncc23)C1)C(=O)c1cccc(Cn2cccn2)c1 257244741 IMPKORTWKYLVFM-AREMUKBSSA-N 456.550 2.978 0 40 JFAB COc1cccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)[C@H](C)C(=O)NC(C)C)c1 260730604 JZZBPEWEMMGRSS-LJQANCHMSA-N 475.611 2.566 0 40 JFAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NC[C@@H]3CCCO3)cc2)cc1Cl 408562028 XCMJGYHFSANWOU-INIZCTEOSA-N 454.932 2.823 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC(C)=O)c(=O)n2[C@@H]1c1cccc(OC)c1 408769523 NJXGEYGPPRZVAI-LJJBLSSYSA-N 492.553 2.732 0 40 JFAB O=C(CN1C(=O)S/C(=C/c2ccc3c(c2)OCCO3)C1=O)N1CCN(c2ccccc2)CC1 409016964 UMVRSTURIZEQGK-RCCKNPSSSA-N 465.531 2.843 0 40 JFAB COc1cccc(C(=O)N2CCC(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)CC2)c1 409052673 VIFNQBWJQVYPGC-UHFFFAOYSA-N 465.550 2.621 0 40 JFAB NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)c2ccccc2Nc2ccccc2)cc1 2652921 VGGJHBULNADUHA-UHFFFAOYSA-N 453.520 2.593 0 40 JFAB Cc1cc(NC(=O)[C@@H]2[C@H]3C(=O)N(CCC(C)C)[C@H](C(=O)NCc4ccccc4)[C@@]34C=C[C@]2(C)O4)no1 4354201 KTRDUBAGADPKCC-QMMXVSRNSA-N 492.576 2.825 0 40 JFAB O=C(Nc1c2c(nn1-c1ccccc1)C[S@@](=O)C2)c1ccc(S(=O)(=O)N2CCCC2)cc1 6184141 KDQHRLHJSQEUSL-WJOKGBTCSA-N 470.576 2.671 0 40 JFAB O=C(N/C(=C\c1ccc2c(c1)OCO2)C(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)c1ccccc1 8382390 SOPYFJUGCBWBPY-SLONOVCOSA-N 483.524 2.994 0 40 JFAB biogenic,in-vitro O=C(CCCSc1nc2ccccc2[nH]1)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 8705317 XNBCUWNLOUAXSN-UHFFFAOYSA-N 474.608 2.773 0 40 JFAB Cc1ccc(N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3)CC2=O)cc1C 9191134 BNWKEXVKDGDYPC-RXVVDRJESA-N 471.579 2.752 0 40 JFAB COc1ccc(OC)c(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)c1 9224196 NFXUTGPAMPFMPJ-UHFFFAOYSA-N 489.594 2.967 0 40 JFAB CC(=O)N1CCN(c2ccc(NC(=O)CSc3nnc(Cc4ccccc4)n3C)cc2)CC1 9295572 UBNJGHKBYSAPAI-UHFFFAOYSA-N 464.595 2.805 0 40 JFAB COc1cccc(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)Nc3cc(OC)c(OC)c(OC)c3)[C@H]4C2=O)c1 9410211 XNPXWWUGOCDTGN-CCIIEHSASA-N 466.490 2.646 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(C(=O)N(c2ccc(F)cc2)[C@@H]2C=CS(=O)(=O)C2)cc1 9415955 NOVZXIRCUTWQQP-LJQANCHMSA-N 466.556 2.814 0 40 JFAB COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2CCO[C@@H]3c2cccc(OC)c2OC)cc1 9429932 XSDBNTQWMVDQSP-XMMPIXPASA-N 477.517 2.851 0 40 JFAB CC1CCN(S(=O)(=O)c2ccc(C(=O)NCC(=O)Nc3ccc(F)c(F)c3F)cc2)CC1 9439091 ZXOAMAVKZXOPCO-UHFFFAOYSA-N 469.485 2.893 0 40 JFAB CC1=C(C(=O)OCC(C)C)[C@H](c2ccc(Br)cc2)c2c(n(C)c(=O)n(C)c2=O)N1 9489371 FGBLBCVMYPQOBL-INIZCTEOSA-N 462.344 2.877 0 40 JFAB O=C(C[C@@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)NC[C@@H](O)c2ccccc2)c1 9536968 FUNZPZUDUAVQDS-RTWAWAEBSA-N 480.590 2.963 0 40 JFAB C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)OCC(=O)NCc3ccccc3Cl)c2)C[C@@H](C)O1 9539838 ZRZUVRZKQHIXIZ-HZPDHXFCSA-N 480.970 2.611 0 40 JFAB CN(C(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccs1)[C@H]1CCS(=O)(=O)C1 9612437 YBSOJNJIWSMJOG-YXBWYFRISA-N 485.587 2.803 0 40 JFAB O=C(CN1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O)NC[C@@H]1COc2ccccc2O1 9683476 JMLPOAVPUQQDDW-ZBLYBZFDSA-N 471.513 2.633 0 40 JFAB CC(=O)Nc1ccc(C(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCCCO4)C2=O)c(F)c1 9876689 IYWGWGUWABHCBA-QHCPKHFHSA-N 455.442 2.595 0 40 JFAB Cc1ccc(NC(SCC(=O)NCc2ccccc2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9974176 PETKBPMOKZKWIG-UHFFFAOYSA-N 452.536 2.719 0 40 JFAB COc1ccc(Br)cc1-c1nnc2n(Cc3ccccc3)c3c(=O)n(C)c(=O)n(C)c3n12 10969974 DGHMYZBVQMNDHP-UHFFFAOYSA-N 495.337 2.568 0 40 JFAB Cc1ccc(C(=O)O[C@@H](C)C(=O)N2CCCc3ccccc32)cc1S(=O)(=O)N1CCOCC1 11401907 PFRDCMLNBOYBQY-SFHVURJKSA-N 472.563 2.541 0 40 JFAB C[C@H]1Cc2ccccc2N1C(=O)[C@@H](C)OC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C 12582409 QZYBZIWJTWENDB-DLBZAZTESA-N 498.605 2.666 0 40 JFAB COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)OCc2cccc(OC)c2OC)CC1 12852038 CIUGMPGTINKTIQ-UHFFFAOYSA-N 477.535 2.635 0 40 JFAB O=C(NCc1ccccc1Cl)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 12875976 PXROKZRUHNGQBQ-UHFFFAOYSA-N 450.944 2.828 0 40 JFAB CCOC(=O)[C@H]1CCCN(C(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3OC)cc2)C1 12943031 ZJEXYTQLKKLNTC-SFHVURJKSA-N 460.552 2.936 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1CCN(C(=O)/C=C/c2ccccc2)CC1 13108521 FUXIYJQBACQWSG-IZZDOVSWSA-N 483.590 2.598 0 40 JFAB Cc1ccc(C(=O)NCc2ccc(C(=O)N3CCCCC3)cc2)cc1S(=O)(=O)N1CCOCC1 13121369 YMQKWFSADCCXCG-UHFFFAOYSA-N 485.606 2.572 0 40 JFAB COc1ccc(CCN2C(=O)[C@@H]3[C@H](C(C)C)N[C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1OC 13575019 HPPFOODLIUSOOA-OYSWMMLKSA-N 497.979 2.976 0 40 JFAB COc1cccc(C(=O)Oc2ccc(C(=O)COC(=O)CN3C(=O)[C@H]4[C@H]5CC[C@H](C5)[C@H]4C3=O)cc2)c1 13856029 VPRJRFJUXAFIPY-ZWYOGTPXSA-N 491.496 2.671 0 40 JFAB O=C(CN1C(=O)CC2(CCCC2)C1=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 14242628 HBVPNMJWTPPBQT-UHFFFAOYSA-N 467.975 2.772 0 40 JFAB COC(=O)c1c(NC(=O)COc2ccc(CN(C)S(C)(=O)=O)cc2)sc2c1CCCC2 14400004 JGPJTQUFUXLZCI-UHFFFAOYSA-N 466.581 2.822 0 40 JFAB CCOc1cc(/C=C/C(=O)OCC(=O)N(CC)[C@@H]2CCS(=O)(=O)C2)ccc1OCC(C)C 15554303 IKEBIKXLLDXGJW-LHUXKHBRSA-N 467.584 2.712 0 40 JFAB CCN1C(=O)[C@@]2(c3ccccc31)[C@@H]1C(=O)N(c3cc(OC)ccc3OC)C(=O)[C@@H]1[C@@H]1CCCN12 16042931 ZUZTXVINGICUBZ-GDNALLQQSA-N 461.518 2.549 0 40 JFAB biogenic COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1OC 16227564 AYTGLPVIIQVXDG-UHFFFAOYSA-N 455.539 2.762 0 40 JFAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccccc1 16959575 DQEOBDZHLNSRPQ-UHFFFAOYSA-N 498.952 2.628 0 40 JFAB COc1ccccc1CNC(=O)C(=O)NC[C@@H](c1ccco1)S(=O)(=O)c1ccc(Cl)cc1 16973216 NHSTZMDTGICNPS-FQEVSTJZSA-N 476.938 2.889 0 40 JFAB O=C(CCn1c(=S)[nH]c2ccccc2c1=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1O 17360610 GJMPXYBOSILPLK-UHFFFAOYSA-N 474.564 2.578 0 40 JFAB CCCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O 19856609 CKFXCQYWNMBVIP-UHFFFAOYSA-N 463.556 2.638 0 40 JFAB O=C(C[S@@](=O)CC(=O)N(CC(=O)NC1CCCC1)c1ccc(F)cc1)Nc1ccc(F)cc1 19941198 RAPXRCLMFLVFQL-XIFFEERXSA-N 477.533 2.744 0 40 JFAB O=C(CN1CCN(CC(=O)N2CCCC2)CC1)Nc1ccc(Cl)cc1C(=O)c1ccccc1 22921538 UHUCEZHGEWVRTO-UHFFFAOYSA-N 468.985 2.750 0 40 JFAB COc1ccc([C@H](CNC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2C)N2CCOCC2)cc1 23881975 IVDVQWPWECSLDZ-DEOSSOPVSA-N 487.622 2.591 0 40 JFAB Cc1cc(C)n2ncc(C(=O)N3CCN(S(=O)(=O)c4c(Cl)cccc4Cl)CC3)c2n1 24749158 HTJYQOLXHJIMGC-UHFFFAOYSA-N 468.366 2.800 0 40 JFAB O=C(CCS(=O)(=O)c1ccc2c(c1)OCCO2)N1CCN(c2cccc(C(F)(F)F)c2)CC1 32963935 IQIHXKUUJVPPTM-UHFFFAOYSA-N 484.496 2.989 0 40 JFAB O=C(Cn1nc(-c2ccco2)c2sc(N3CCOCC3)nc2c1=O)c1ccc2c(c1)OCCO2 38489308 YYQSWMAYNAZCLZ-UHFFFAOYSA-N 480.502 2.604 0 40 JFAB COc1ccc2c(c1)N(C)/C(=c1/s/c(=C3\C(C)=NN=C3O)n(Cc3ccccc3)c1=O)S2 57296860 JIKVQKQIJTUXRO-YLRGQORSSA-N 464.572 2.771 0 40 JFAB COCCN1CCN(c2ccc(N(C)Cc3cc4ccc(OC)cc4n(C)c3=O)cc2)CC1 57721687 FQGUHHRRNWMVDT-UHFFFAOYSA-N 450.583 2.952 0 40 JFAB Cc1c(-c2nc(-c3ccccc3)no2)sc2ncn(CC(=O)NC[C@@H]3CCCO3)c(=O)c12 64439132 VYNBCRBPMFMWQB-HNNXBMFYSA-N 451.508 2.779 0 40 JFAB CN(CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1cc(-c2ccccc2)[nH]n1 69379377 RFTWEEWBCLZQJH-UHFFFAOYSA-N 489.985 2.826 0 40 JFAB COc1ccc(CNC(=O)[C@@H]2Cn3ccnc3C3(CCN(Cc4nccs4)CC3)O2)cc1 96036689 FHOGHPZVRKBSIT-IBGZPJMESA-N 453.568 2.555 0 40 JFAB O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1C[C@H]1CCCO1)N1CCc2ccccc2C1)OCO3 221965327 HBZWGWGVYPXUBG-DVECYGJZSA-N 486.532 2.570 0 40 JFAB C[C@H](NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(CC(N)=O)cc2)cc1)c1ccccc1 222645392 UOIJZWYBOGMBFX-KRWDZBQOSA-N 467.547 2.771 0 40 JFAB CC(C)(C)c1ccc(OCC(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 224467283 MLQVFNZIZPWOKT-UHFFFAOYSA-N 476.595 2.579 0 40 JFAB CS(=O)(=O)N(CC(=O)NCc1ccc(CN2CCOCC2)cc1)c1ccc(Cl)c(Cl)c1 224550660 VXKWXNBENOLSFD-UHFFFAOYSA-N 486.421 2.908 0 40 JFAB CC[C@@H](NC(=O)CN(C)S(=O)(=O)c1ccc(SC)cc1)c1ccc(S(C)(=O)=O)cc1 225626096 GZDOVKQSELJTQK-LJQANCHMSA-N 470.638 2.700 0 40 JFAB CN(C)c1ncc(-c2ccc(F)cc2)c([C@H]2CCCCN2C(=O)CCN2C(=O)CCNC2=O)n1 257293835 QRJAZIIZAMMVKF-LJQANCHMSA-N 468.533 2.734 0 40 JFAB Cc1n[nH]c(C)c1CCC(=O)N1CC[C@H](Oc2ccc(F)cc2)[C@@H](CC(=O)N2CCN(C)CC2)C1 257305496 SQHMCKHVBUTFRJ-RDPSFJRHSA-N 485.604 2.558 0 40 JFAB Cn1cc(CCC(=O)N2CC[C@H](Oc3ccc(Cl)cc3)[C@@H](CC(=O)N3CCOCC3)C2)cn1 257334462 YFZJCADWYZSFGW-UGKGYDQZSA-N 474.989 2.551 0 40 JFAB Cc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(Br)cc3)C2)cc1C 408653504 IEUXUXBILZKTRR-MRXNPFEDSA-N 488.338 2.741 0 40 JFAB COc1cc([C@@H](CC(=O)NC[C@@H](c2ccco2)N(C)C)c2oc(C)cc(=O)c2O)ccc1O 524731927 PLQVGMFAELUSGA-SJORKVTESA-N 456.495 2.902 0 40 JFAB biogenic CC(C)(C)OC(=O)C[C@H]1C[C@@H](CCNC(=O)c2c(-n3cnnn3)sc3c2CCC3)OC(C)(C)O1 583652694 VLEZSIBPMUAWAR-HUUCEWRRSA-N 491.614 2.974 0 40 JFAB Cc1ccc(Cl)c(OC[C@@]2(O)CN(Cc3cccc(OCCn4cncn4)c3)CC[C@@H]2O)c1 585281743 AEDFRMTYELXSAD-ZEQRLZLVSA-N 472.973 2.696 0 40 JFAB O=C1NCCOCCOc2ccc(C(=O)N3CCN(c4ccccn4)CC3)cc2Cc2cccc1c2 643575707 MMUMRXAYKFFGQW-UHFFFAOYSA-N 486.572 2.774 0 40 JFAB CCN(CC)CC(=O)N1CCN(C(C)C)CCCN(S(C)(=O)=O)c2cc(Cl)ccc2C1 2037895364 KMTFOGJRWCIJHI-UHFFFAOYSA-N 473.083 2.891 0 40 JFAB O=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1)NC(=O)c1ccc(Cl)cc1 2653427 KEOPJGOWGOICLD-UHFFFAOYSA-N 482.917 2.767 0 40 JFAB CSCC[C@@H](C(=O)N1CCOCC1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 4180367 YBBVPROTJAXFJH-JNVBVNAASA-N 476.598 2.859 0 40 JFAB O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C[C@@H]1CCCO1)N1CCc2ccccc21)OCO3 6446898 XPTRXFOUBVFDIP-GAJHUEQPSA-N 472.505 2.574 0 40 JFAB O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)c1ccco1 8736155 JRDQFOXGJPZAHO-FOYGFLCZSA-N 493.585 2.766 0 40 JFAB COc1ccc(-n2nc(C(=O)N3CCOCC3)/c(=N/C(=O)c3ccc(Cl)cc3)s2)cc1 8770756 RCPQXPOQURPTAE-ATJXCDBQSA-N 458.927 2.809 0 40 JFAB Cc1cccc(C)c1OCc1nnc(SCC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)n1C 9263841 FGCOIDZQGWMLHA-UHFFFAOYSA-N 466.567 2.932 0 40 JFAB O=S(=O)(Nc1cccc(-c2ccc(N3CCOCC3)nn2)c1)c1ccc2c(c1)OCCO2 9529575 JOGQENSYIWPWST-UHFFFAOYSA-N 454.508 2.552 0 40 JFAB Cc1ccc(/C=C/C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)cc1 9540655 VPAWZXIQFBADDY-RMKNXTFCSA-N 471.579 2.504 0 40 JFAB C[C@@H]1C[C@@H](C)CN(C(=O)Cn2c(=O)c3c(ncn3Cc3ccccc3)n(Cc3ccccc3)c2=O)C1 9612786 BJBDUYUFBVFSIT-NHCUHLMSSA-N 485.588 2.961 0 40 JFAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)CC1 9646387 ZQJLPIQRJPFDJR-UHFFFAOYSA-N 485.562 2.691 0 40 JFAB O=C(Cc1ccc2c(c1)CCC2)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 9717051 IMMQDVQAHBQIHE-UHFFFAOYSA-N 469.607 2.978 0 40 JFAB CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1OCC(=O)Nc1ccc(C(=O)OC)cc1 9761840 LVRSFSNNLIDYQT-UHFFFAOYSA-N 465.462 2.522 0 40 JFAB CCCCN1C(=O)CC[C@@H](C(=O)NCc2ccc(S(N)(=O)=O)cc2)[C@H]1c1ccc(OC)cc1 9948910 RXOJGAFFTDNRGY-FYYLOGMGSA-N 473.595 2.739 0 40 JFAB Cc1cccc(-n2c(SCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)nc3ccccc3c2=O)c1C 10211599 XBOYVLKVSRNCGE-QGZVFWFLSA-N 471.604 2.740 0 40 JFAB O=C(Cn1nnc(-c2cccc(C(F)(F)F)c2)n1)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 10402953 LHFBNEZOZRRGRS-QGZVFWFLSA-N 465.457 2.579 0 40 JFAB COc1ccc2cc(CNC(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)ccc2c1 10494594 UVKIITYFGKYXEP-UHFFFAOYSA-N 497.573 2.836 0 40 JFAB C[C@@H](OC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1)C(=O)NC1CCCC1 11204788 XBFYRZSIXLHPTM-LJQANCHMSA-N 485.606 2.802 0 40 JFAB CCOC(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCN(C(=O)OCC)CC3)cc2)cc1 11853066 MDEXXNBUXHTEKU-UHFFFAOYSA-N 489.550 2.578 0 40 JFAB CC(=O)Nc1ccc(NS(=O)(=O)c2c(C)cc(N3CCCCS3(=O)=O)cc2C)cc1 11906622 IPAXHZKNGQQMLO-UHFFFAOYSA-N 451.570 2.993 0 40 JFAB COc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCC3)c3ccccc3F)n2)cc1OC 12480555 IFJDMUIQHYRTLQ-UHFFFAOYSA-N 482.516 2.588 0 40 JFAB O=C(CCNC(=O)c1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 12557086 QIZYZWXCDOKQRJ-UHFFFAOYSA-N 459.915 2.689 0 40 JFAB CC(=O)c1ccc(N2CCN([C@H](C)C(=O)N3CCN(Cc4ccccc4)CC3)CC2)c(F)c1 12558195 COPWWGMKVGKWPT-HXUWFJFHSA-N 452.574 2.883 0 40 JFAB O=C(/C=C/c1ccc(Br)cc1)NCc1ccccc1CS(=O)(=O)N1CCOCC1 12993267 STQOSXBMHVCRRI-JXMROGBWSA-N 479.396 2.941 0 40 JFAB CC[C@H](C(=O)Nc1cc(OC)c(OC)cc1C(=O)OC)N(c1ccccc1)S(C)(=O)=O 13711685 URMMSAVSBUIRHR-QGZVFWFLSA-N 450.513 2.674 0 40 JFAB CCOc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1ccc(Br)cc1 13728584 COVKQHPHUUKZEI-UHFFFAOYSA-N 489.369 2.715 0 40 JFAB COc1ccc(NS(=O)(=O)c2ccc(N3C(=O)C(C)(C)CS3(=O)=O)cc2)cc1Cl 13730368 IQRLWZCSLGQSPV-UHFFFAOYSA-N 458.945 2.852 0 40 JFAB Cc1ccc(S(=O)(=O)N[C@H](C(=O)N(C)CC(=O)Nc2ccc(F)c(F)c2F)C(C)C)cc1 14094390 KTROZOJBKHQIEY-FQEVSTJZSA-N 471.501 2.812 0 40 JFAB CCOC(=O)c1ccc(N2C(=O)C[C@H](NC3CCN(C(=O)c4cccc(F)c4)CC3)C2=O)cc1 14944096 YYHFZPIDTDVWKX-NRFANRHFSA-N 467.497 2.529 0 40 JFAB Cc1ccc(C2=NN=C(c3ccc(Br)cc3)Cc3c2c(=O)n(C)c(=O)n3C)cc1 15106181 NFLRLWAJTSGLNS-UHFFFAOYSA-N 451.324 2.953 0 40 JFAB CCn1c(CSc2nnnn2-c2ccccc2OC)nc2cc(S(=O)(=O)N(C)C)ccc21 15227177 VWRSWFFVNAFRGF-UHFFFAOYSA-N 473.584 2.583 0 40 JFAB COc1cc(NC(=O)[C@H]2[C@@H]3C=C[C@@]4(CN(c5ccc(NC(C)=O)cc5)C(=O)[C@@H]24)O3)cc(OC)c1 15894239 IAGRGOOFTYDHQB-FUCAVZNHSA-N 463.490 2.587 0 40 JFAB biogenic COc1ccc(N2C(=O)[C@@H]3[C@H](Cc4ccc(O)cc4)N[C@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1 16012740 XRKRKVXSSIRFFM-GIRPNKPCSA-N 487.487 2.708 0 40 JFAB O=C(O[C@@H]1CCCCN(C(=O)c2ccc(F)cc2)C1=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 16208385 SYSVXEUHUOQQNG-OAQYLSRUSA-N 488.537 2.989 0 40 JFAB COc1ccc(C[C@H](NCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)c2ccc(OC)cc2)cc1 16694966 PKFQKEJHDGVLBI-VWLOTQADSA-N 497.617 2.584 0 40 JFAB COC(=O)C[C@@H](NC(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)c1ccc(Cl)cc1 17587532 POEBSQLHHJTZIS-LJQANCHMSA-N 489.981 2.922 0 40 JFAB O=c1[nH]c2cc3c(cc2cc1CN(CCN1CCOCC1)C(=S)NC1CCCCC1)OCO3 19940479 WXOZMEORLLFXFX-UHFFFAOYSA-N 472.611 2.598 0 40 JFAB Cc1cc(NS(=O)(=O)c2c(C)nn([C@H]3CCS(=O)(=O)C3)c2C)ccc1Br 21010752 VVSKFWZXSJXBCL-AWEZNQCLSA-N 462.391 2.731 0 40 JFAB CCN(c1cc(OC)c(OC)cc1C(=O)N1CCN(c2ccccc2F)CC1)S(C)(=O)=O 22252161 GTJNJKYNJBIICT-UHFFFAOYSA-N 465.547 2.591 0 40 JFAB CCOC(=O)c1ccc(NC(=O)CN(c2ccc(OC)c(OC)c2)S(C)(=O)=O)c(Cl)c1 22518376 ISWGPMCIBAQQFD-UHFFFAOYSA-N 470.931 2.939 0 40 JFAB CN1CCN(CCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)CC1 22934878 XANJFTUAWCVMFR-UHFFFAOYSA-N 450.992 2.508 0 40 JFAB CC(C)(C)C(=O)N1CCC[C@@H]1C(=O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 28427933 FBCKDHDFRHJXQO-QGZVFWFLSA-N 475.533 2.575 0 40 JFAB COc1ccc(CN2CCN(C(=O)CCNC(=O)c3ccc(Cl)cc3)CC2)c(OC)c1OC 30535363 JCUBGPZJYNYQSA-UHFFFAOYSA-N 475.973 2.830 0 40 JFAB C[C@@H](OC[C@H](O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccc(Cl)cc1 33014994 NZUJNWIROWTAHF-YLJYHZDGSA-N 497.013 2.556 0 40 JFAB COc1ccc(/C=C2/SC(=O)N(CCNC(=O)[C@H]3CC(=O)N(Cc4ccccc4)C3)C2=O)cc1 34738004 DETOGPHEGVYEEV-IOVUBPJKSA-N 479.558 2.896 0 40 JFAB COc1cc(NC(=O)N2CCC3(CC2)N=C(c2cccc(F)c2)C(=O)N3)cc(OC)c1OC 35432319 AJANSHWYYPOWBW-UHFFFAOYSA-N 456.474 2.795 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C1CCN(Cc2ccc(C)cc2)CC1 39761055 XQHILOCZJKENAX-UHFFFAOYSA-N 487.622 2.875 0 40 JFAB O=C(O)c1cnc(CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)nc1NCc1ccccc1 49469938 SRHABQBRSYJGOO-UHFFFAOYSA-N 482.562 2.593 0 40 JFAB NS(=O)(=O)c1ccc(CCNC(=O)Nc2cc(C(F)(F)F)ccc2-n2cccn2)cc1 58880282 VIMIELLRCIVKPY-UHFFFAOYSA-N 453.446 2.903 0 40 JFAB COc1ccc(CCNC(=O)Cn2c(=O)n(-c3ccccc3OC)c(=O)c3sccc32)cc1OC 67217954 DTFDSVMIVXJZIC-UHFFFAOYSA-N 495.557 2.599 0 40 JFAB O=C(CN1CCC(C2OCCO2)CC1)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2 69198871 MKILAQAVGIMVFO-UHFFFAOYSA-N 453.495 2.691 0 40 JFAB O=C(Cn1c(=O)n(CC(=O)NC2CCCC2)c(=O)c2oc3ccccc3c21)Nc1ccc(F)cc1 72332025 XSRGBEHULYLMAM-UHFFFAOYSA-N 478.480 2.746 0 40 JFAB CN1C(=O)C[C@H](c2ccc(OCCCCOc3ccc([C@H]4CC(=O)N(C)C4=O)cc3)cc2)C1=O 100522031 CDMKELJJCNQGRD-FGZHOGPDSA-N 464.518 2.869 0 40 JFAB Cc1ccc(CNC(=O)c2ccccc2NC(=O)COC(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1 102120560 BAVYNZJXMNWCEA-PMACEKPBSA-N 491.544 2.582 0 40 JFAB O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)c(Cl)c2)C1)Nc1ccccc1 139148806 MHHBXQGKHMYYPT-ZDUSSCGKSA-N 450.278 2.669 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NC(C)(C)Cc1ccccc1 222999269 LXPHTURJOUJDEM-UHFFFAOYSA-N 460.596 2.786 0 40 JFAB C[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 223105865 GNABUOSKEXMANB-LJQANCHMSA-N 459.612 2.827 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O 223566368 ISJYLXJQAHWNPV-LJQANCHMSA-N 475.611 2.631 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 224304140 RUIYYOPRVWXIOV-IBGZPJMESA-N 491.997 2.818 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 224365717 OTQNJIKPJRHUSD-NRFANRHFSA-N 463.575 2.844 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 224367352 BAJUYVRWBKXRIA-NRFANRHFSA-N 479.574 2.544 0 40 JFAB COc1ccc(C(=O)Nc2ccc(C(N)=O)cc2)cc1CN(C)S(=O)(=O)c1ccccc1 224771346 DNDRXRFBDCUNJC-UHFFFAOYSA-N 453.520 2.867 0 40 JFAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 224933976 YBNPUJWETGULHP-XPWALMASSA-N 483.609 2.916 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 224987511 IXFKVEPVOLYSDW-IBGZPJMESA-N 475.611 2.713 0 40 JFAB CC[C@H](NC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1)c1ccc(S(C)(=O)=O)cc1 225023065 ZYDAPYRSKMQTOA-SFHVURJKSA-N 458.989 2.632 0 40 JFAB CCCn1c(CN2CCC[C@@H]2CN2C[C@H](C)O[C@@H](C)C2)nc2cc(S(=O)(=O)N(C)C)ccc21 245225597 YXHWKPYAVWPRED-SLFFLAALSA-N 477.675 2.770 0 40 JFAB COC(=O)CN1C(=O)N/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)c(Cl)c2)C1=O 408548911 NFZGVZHAPKIRBC-CXUHLZMHSA-N 461.833 2.562 0 40 JFAB C[C@H](C(=O)OCC(=O)Nc1ccc(Br)cc1Cl)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408663644 QDGOZAWYEZCVPW-PWDCEVBCSA-N 481.730 2.780 0 40 JFAB COc1cc(CN2CC[C@H](O)[C@@](O)(COc3ccc(F)cc3)C2)ccc1OCCn1cc(C)cn1 585281580 LICPULFBJNVMRK-UIOOFZCWSA-N 485.556 2.795 0 40 JFAB CC1CCN(C(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)n2C)CC1 931300 WVICBYFUXJUKOP-UHFFFAOYSA-N 463.629 2.617 0 40 JFAB CNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccccc2C(=O)c2ccccc2)c1 2653776 ZZWSUVPRTJBUOU-UHFFFAOYSA-N 452.488 2.621 0 40 JFAB COC(=O)[C@H](NC(=O)[C@@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)OCc1ccccc1)[C@H](C)O 4015587 JLDJTQOVMYHETR-MTNREXPMSA-N 486.565 2.740 0 40 JFAB CC(C)CCNC(=O)[C@@H](c1ccco1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1 6134304 RQRSWUKBBVYIFY-GOSISDBHSA-N 455.540 2.968 0 40 JFAB CN1C(C(=O)Nc2ccc(OC(F)(F)F)cc2)=CC(c2ccc3c(c2)OCO3)=NS1(=O)=O 8587827 HCTJYQZQWJOKCL-UHFFFAOYSA-N 469.397 2.816 0 40 JFAB CC[C@@H](C)n1c(S[C@@H](C)C(=O)OC)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 8893275 KJWNSMVZANVKOA-CABCVRRESA-N 468.601 2.591 0 40 JFAB CC1(C)[C@]2(C(=O)NCCCCCNC(=O)[C@]34CC[C@](C)(C(=O)O3)C4(C)C)CC[C@@]1(C)C(=O)O2 9033522 SEFPLPMHIMRHQU-UCDDGIFISA-N 462.587 2.633 0 40 JFAB biogenic COc1ccc(OC)c(N2C[C@H](C(=O)Nc3ccccc3C(=O)NC[C@H]3CCCO3)CC2=O)c1 9197187 BLOQLMONFOTKDG-SJLPKXTDSA-N 467.522 2.604 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1ccc(Cl)s1 9442885 OBGAOAIAUHAOFS-UHFFFAOYSA-N 458.945 2.526 0 40 JFAB CCOc1ccc(-n2c(SCC(=O)NC(=O)CN3CCCC3=O)nc3ccccc32)cc1 9509399 XJHNNLGANZSMDB-UHFFFAOYSA-N 452.536 2.782 0 40 JFAB O=C(Nc1ccccc1)C1CCN(C(=O)c2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)CC1 9835066 ZBPNGGKZEMCGGO-OAQYLSRUSA-N 471.579 2.635 0 40 JFAB COc1cccc(-n2nnc3c(N4CCN(C(=O)CSCc5ccccc5)CC4)ncnc32)c1 9851040 SLCJUXGOIGENNB-UHFFFAOYSA-N 475.578 2.801 0 40 JFAB CCCn1c(CSc2nnnn2-c2ccccc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9867266 ZNFANMCVOFQVHV-UHFFFAOYSA-N 499.622 2.735 0 40 JFAB CCCCN1C(=O)c2ccc(C(=O)OCC(=O)NCC(=O)Nc3cccc(C)c3C)cc2C1=O 9982632 DFHRHOLAGRYLRR-UHFFFAOYSA-N 465.506 2.611 0 40 JFAB COc1ccc(N([C@H](C)C(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)S(C)(=O)=O)cc1Cl 10333856 GOTCMRBFZNHTHQ-CYBMUJFWSA-N 490.003 2.538 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)CCc3c(C)nc4c(c(C)nn4C)c3C)CC2)cc1 11647184 ZYXRMUSZQRRFLV-UHFFFAOYSA-N 499.637 2.758 0 40 JFAB CCOc1ccc(C(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)cc1OCC 12686233 GIQKILHCRFQNNP-UHFFFAOYSA-N 464.540 2.766 0 40 JFAB COc1ccc(-c2nnn(CC(=O)N(c3cccc(F)c3)[C@H](C)C(=O)NC3CCCC3)n2)cc1OC 12701465 JLOFMDVIBUHPRM-MRXNPFEDSA-N 496.543 2.977 0 40 JFAB CCN(C(=O)[C@H](C)Sc1nc(N)c2c3c(sc2n1)CCCC3)[C@H]1CCS(=O)(=O)C1 12743531 BUTZCWNBMRJQJG-RYUDHWBXSA-N 454.643 2.669 0 40 JFAB O=C(C1=Cc2cc(Cl)ccc2OC1)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 12753507 DHNXUGKIUGDAFQ-UHFFFAOYSA-N 454.882 2.927 0 40 JFAB COC(=O)c1cc2ccccc2cc1OCC(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1 12983101 MMIKNUFWAFOZRW-UHFFFAOYSA-N 486.521 2.677 0 40 JFAB O=C(C1=Cc2ccccc2OC1)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 12988624 HEUBFEYETYQKNN-UHFFFAOYSA-N 463.353 2.758 0 40 JFAB COc1cc2cc(CN(Cc3nnnn3C[C@H]3CCCO3)C3CCCC3)c(=O)[nH]c2cc1OC 13033547 XYMOFHYDWBYYNS-LJQANCHMSA-N 468.558 2.656 0 40 JFAB CN(CC(=O)Nc1ccc(F)cc1)C(=O)COC(=O)c1ccccc1SCC(=O)N1CCCC1 13110189 SFMCQJQUTDPAPH-UHFFFAOYSA-N 487.553 2.794 0 40 JFAB CNC(=O)[C@@H]1CN(C(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)c2ccccc2O1 13114249 LJXLDAQDHHXSCP-QFIPXVFZSA-N 454.486 2.599 0 40 JFAB CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Oc3ccc4c(c3)OCO4)CC2)cc1 13147892 LXSSCETVIYNDDN-UHFFFAOYSA-N 461.492 2.598 0 40 JFAB COc1cc2c(cc1/C=C/C(=O)N1CCN(S(=O)(=O)Cc3ccccc3)CC1)O[C@@H](C)C2 13163314 CNCMHKADHPREAY-BLGFXRMMSA-N 456.564 2.706 0 40 JFAB COc1ccc2nc(-c3ccccc3)cc(C(=O)N3CCN([C@@H]4CCS(=O)(=O)C4)CC3)c2c1 14083767 FQDCSDCSELVQDE-LJQANCHMSA-N 465.575 2.855 0 40 JFAB Cc1cccc(N2CCN(C(=O)c3ccc(N4C(=O)C(C)(C)CS4(=O)=O)cc3)CC2)c1C 15843137 PIAMZGFIDYKDDY-UHFFFAOYSA-N 455.580 2.968 0 40 JFAB COC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)Cc3ccc(N4CCCC4=O)cc3)cc2)C1 16113977 FMKUWLQRWGROMO-LJQANCHMSA-N 499.589 2.568 0 40 JFAB CCNS(=O)(=O)c1cc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)ccc1OC 16681775 VYUYIVFTBLLAJZ-UHFFFAOYSA-N 451.976 2.918 0 40 JFAB COC(=O)c1ccc2c(=O)n(CCN3CCN(c4cccc(Cl)c4)CC3)c(S)nc2c1 16942381 CTGKFKFNDVKEGL-UHFFFAOYSA-N 458.971 2.947 0 40 JFAB COC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)ccc3O)c(=O)n2[C@@H]1c1ccccc1 17243148 RNSUXRWYOUKWHF-GTENMVSRSA-N 485.359 2.876 0 40 JFAB COC(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)cc1 17908751 RJHANBFCDNMOBD-UHFFFAOYSA-N 472.441 2.519 0 40 JFAB CCS(=O)(=O)N1CCC(C(=O)Nc2ccccc2C(=O)Nc2ccc3c(c2)OCO3)CC1 19310349 LJSFMNURUWXQDM-UHFFFAOYSA-N 459.524 2.668 0 40 JFAB COc1ccc(C(=O)N(CCCN2CCOCC2)[C@@H](C(=O)NC(C)(C)C)c2ccncc2)cc1OC 19941076 FCQWSLHBROSHGI-XMMPIXPASA-N 498.624 2.919 0 40 JFAB COc1ccc(NC(=O)c2nc(-c3ccco3)sc2C)cc1S(=O)(=O)N1CCOCC1 22989752 FEJIAZMMHAFPRG-UHFFFAOYSA-N 463.537 2.993 0 40 JFAB CCOC(=O)c1cc(CC)sc1NC(=O)CNc1ccc(OC)c(S(=O)(=O)N(C)C)c1 24978802 PZCRRHVREZPQFE-UHFFFAOYSA-N 469.585 2.797 0 40 JFAB COC(=O)c1ccc(CNC(=O)[C@@H](C)N2CCN([C@H](C)c3nc(Cc4ccccc4)no3)CC2)cc1 26636057 FRUMOTIMHXRHQH-WOJBJXKFSA-N 491.592 2.831 0 40 JFAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)c2c(C)nn(Cc3ccccc3)c2C)c1 32956332 RMDMMLLHVUPGEL-UHFFFAOYSA-N 479.489 2.917 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)COc3ccccc3C(C)C)CC2)c(C)c1 32957513 VNFDWEJKLBMEBT-UHFFFAOYSA-N 488.606 2.882 0 40 JFAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)CN3C(=O)N[C@](C)(c4ccccc4)C3=O)cc2)C1 34858842 ARHOLYNFPHZWPK-QJMRKGMQSA-N 498.605 2.759 0 40 JFAB CS(=O)(=O)N1CC[C@H](C(=O)Nc2ccccc2C(=O)NCc2ccco2)Oc2ccccc21 38855903 GSDDDOSWZMKTEK-OAQYLSRUSA-N 469.519 2.765 0 40 JFAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1nnnn1Cc1ccc(F)cc1)C[C@H]1CCCO1)OCO3 57643326 GRQHOAHYSUOROY-HXUWFJFHSA-N 492.511 2.612 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1OC 59418396 ZVOOFFAKPQULQL-VZIOXZNFSA-N 494.569 2.824 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3ccccc3OC)CC2)NC(=O)N[C@H]1c1ccc(F)c(F)c1 67286043 FSVGNNNMPGGGQS-QHCPKHFHSA-N 486.519 2.967 0 40 JFAB CN(c1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@H](C3=CCCN=C3)C2)cc1)S(C)(=O)=O 95116095 AAYVTRAWKORCAY-QFIPXVFZSA-N 472.592 2.651 0 40 JFAB CC(C)[C@@H](NC(=O)CCC(=O)O[C@@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@]42OO3)C(=O)O 106362113 FSIOKLOIJYBYHX-XXDJNTSTSA-N 483.558 2.743 0 40 JFAB biogenic CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 222911826 BHIGBXPCKDFUPK-FQEVSTJZSA-N 459.612 2.747 0 40 JFAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 222971779 RYIOOJNWEQBXDY-LJQANCHMSA-N 475.611 2.795 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 223075357 XZLNRIXBWUYGTJ-QFIPXVFZSA-N 459.612 2.931 0 40 JFAB Cc1cccc(-c2noc(CN(C)S(=O)(=O)c3nnc(NC(=O)C(C)(C)C)s3)n2)c1 223628253 FAAQLCOKVHKFAC-UHFFFAOYSA-N 450.546 2.702 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 224240425 PEDZLWCXBJGGPY-JOCHJYFZSA-N 475.611 2.713 0 40 JFAB O=C(NC[C@H]1COc2ccccc2O1)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1 225278596 WOFUHYFLIIHEOX-MJGOQNOKSA-N 464.971 2.838 0 40 JFAB COc1cc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)cc(OC)c1OC 225525163 CWDIWSKGTGYGHA-GOSISDBHSA-N 462.568 2.738 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCOc3ccccc3Cl)C2)cc1 260850933 UDUBGRCKOJQQAY-INIZCTEOSA-N 452.960 2.945 0 40 JFAB Cc1cccc(N(CCCC(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)c1 260941192 RLFHAVGJQQQIKO-QGZVFWFLSA-N 452.598 2.822 0 40 JFAB CN1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)c(Cl)c3)cc2)CC1 408559058 UEZURSOGKJQZSB-UHFFFAOYSA-N 458.367 2.947 0 40 JFAB O=C(COc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1Cl)NCCO 408595044 SYPWZWNRJZLIGF-UHFFFAOYSA-N 452.838 2.647 0 40 JFAB Cc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(Br)cc3)C2)cc1C 408653502 IEUXUXBILZKTRR-INIZCTEOSA-N 488.338 2.741 0 40 JFAB O=C(COC(=O)c1cccc(N2C(=O)C=CC2=O)c1)Nc1cccc(I)c1 409225605 PYEIBQQJKROGKH-UHFFFAOYSA-N 476.226 2.516 0 40 JFAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)Cc3ccc(OC)cc3)n2C)cc1 409358263 LANRQMUCCBUYLO-UHFFFAOYSA-N 497.577 2.590 0 40 JFAB CCOc1ccc(NC(=O)CSc2nc3cc(C(=O)OC)ccc3c(=O)n2CCOC)cc1 3052198 OPDSFWKOLGDQOQ-UHFFFAOYSA-N 471.535 2.959 0 40 JFAB C[C@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)OCC(=O)NCc1ccc(Cl)cc1 3346717 OXLJJHLGFSJXPM-LBPRGKRZSA-N 478.876 2.885 0 40 JFAB Cc1c(Cl)c(=O)oc2cc(OCC(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)ccc12 3351071 RRPNCMVVAVWLIS-UHFFFAOYSA-N 476.938 2.667 0 40 JFAB COc1ccccc1CNC(=O)C(=O)NC[C@H](c1cccs1)S(=O)(=O)c1ccc(F)cc1 8601396 QRTJBFLRKVPFDG-HXUWFJFHSA-N 476.551 2.843 0 40 JFAB CNC(=S)Nc1ccc2c(c1)CC1(C(=O)N(C)C(=O)N(C)C1=O)[C@H]1N2[C@H]2CC(C)(C)C[C@]1(C)C2 9186250 YHJGUGBSHQYESE-KEWLPNKHSA-N 483.638 2.969 0 40 JFAB COc1ccc(C)cc1S(=O)(=O)N(CCc1ccccc1)CC(=O)NCc1cccnc1 9192576 PRQFVACZDKZVFA-UHFFFAOYSA-N 453.564 2.948 0 40 JFAB O=C(Nc1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2[C@H]2C=CC=NN12 9470344 HAKDGYSCKCZBOS-MKXGPGLRSA-N 465.307 2.802 0 40 JFAB CN(C(=O)CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1)[C@H]1CCS(=O)(=O)C1 9512039 RPQKRTVKPBKYCX-SFHVURJKSA-N 460.556 2.811 0 40 JFAB Cc1cc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCCCCC3)c3ccccc23)no1 9519832 ZXVOGWJUUPWOMT-UHFFFAOYSA-N 458.540 2.753 0 40 JFAB O=C(CCC(=O)N1CCC(c2ccccc2)=N1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 9596314 NZIRPKFVUUVJKI-UHFFFAOYSA-N 478.534 2.633 0 40 JFAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)Nc3ccc4c(c3)OCO4)cc2)C1 9665234 SLOZUFHVVBAHEZ-HOTGVXAUSA-N 474.535 2.877 0 40 JFAB COc1ccc([C@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2C(=O)CCCC(=O)O)cc1 9673768 RSXGJFIXSZGZRC-HXUWFJFHSA-N 459.524 2.999 0 40 JFAB O=C(CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O)NC[C@H]1COc2ccccc2O1 9683485 JMLPOAVPUQQDDW-KDYSTLNUSA-N 471.513 2.633 0 40 JFAB Cc1nn(-c2ccccc2)c(C)c1CN(C)CC(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1 9823970 HZSZXICVBDQTRB-UHFFFAOYSA-N 455.584 2.810 0 40 JFAB CC(=O)N/C(=C\c1ccccc1)C(=O)OCC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 9883998 ABTZXFONIBDDLU-JWGURIENSA-N 485.562 2.520 0 40 JFAB O=C(C[C@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)NCCc2ccccn2)c1 12639833 XPPNQELHWOHUMM-HXUWFJFHSA-N 465.579 2.867 0 40 JFAB CN(Cc1ccc(F)cc1F)C(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 12818416 ZFHXBWOIOGTXMA-UHFFFAOYSA-N 499.967 2.890 0 40 JFAB COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1OC 12846038 MVAMAYVVYJCIFW-UHFFFAOYSA-N 462.524 2.514 0 40 JFAB CC[S@](=O)c1ccccc1C(=O)O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 12908379 WRWTXHBQXPEQLD-RKXCMPKHSA-N 478.592 2.783 0 40 JFAB Cc1nc(Cc2nn(CN3CCN(S(=O)(=O)c4ccccc4)CC3)c(=S)o2)cs1 13063577 ISVZIBQZGYQDGM-UHFFFAOYSA-N 451.599 2.525 0 40 JFAB COc1cccc(C[C@H](NC(C)=O)C(=O)NC2CCN(C(=O)c3ccc(Cl)cc3)CC2)c1OC 13565538 XJIHQXPKPWTUMJ-NRFANRHFSA-N 487.984 2.825 0 40 JFAB CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)c1ccc(CCNS(C)(=O)=O)s1 14198731 YZRVXAKXUIVUEP-UHFFFAOYSA-N 452.598 2.824 0 40 JFAB COc1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c1OC 14200476 CJGYAKGCCYTMSU-UHFFFAOYSA-N 469.357 2.613 0 40 JFAB CCS(=O)(=O)N(CC(=O)NCCSCc1ccccc1)c1ccc2c(c1)OCCO2 14397031 CJIFZHOGXDIDAC-UHFFFAOYSA-N 450.582 2.664 0 40 JFAB COc1cc2c(cc1OC)CN(C(=O)c1ccc(N3C(=O)C(C)(C)CS3(=O)=O)cc1)CC2 19797425 BHWQTYAUPRKXPL-UHFFFAOYSA-N 458.536 2.605 0 40 JFAB COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)N2CCN(Cc3ccccc3)CC2)CC1 19928883 KLYRNLYEXXNWOM-UHFFFAOYSA-N 471.623 2.749 0 40 JFAB Cc1ccc(S(=O)(=O)n2ccc3c(OCCOCCNCCN4CCOCC4)cccc32)cc1 20219224 BLDKKAVZVDQOAD-UHFFFAOYSA-N 487.622 2.504 0 40 JFAB COc1ccc([C@H]2CCCN2CC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1 21581098 NXDGIOXVBCDSTR-OAQYLSRUSA-N 461.559 2.504 0 40 JFAB C[C@H](c1nc(O)c2ccccc2n1)N1CCN(S(=O)(=O)c2ccc(-n3cccn3)cc2)CC1 22053203 OERLMOWQSLSEPI-QGZVFWFLSA-N 464.551 2.589 0 40 JFAB CCS(=O)(=O)N(C)c1cc(OC)c(OC)cc1C(=O)N1CCN(c2ccccc2F)CC1 22252906 YTGQSPQKRPNAES-UHFFFAOYSA-N 465.547 2.591 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc2c(c1)CCCN2C(=O)Cn1cnc2c(C)cccc2c1=O 24842421 NYQHXBWBRPUMTE-UHFFFAOYSA-N 468.579 2.715 0 40 JFAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)Cn3cc(Br)ccc3=O)cc2)C1 32745393 LKBQBITTYDVXFZ-HUUCEWRRSA-N 482.400 2.916 0 40 JFAB O=C(Cn1nnn(-c2cccs2)c1=O)Nc1ccnn1Cc1cccc(Cl)c1Cl 32865653 FTABGHSZDANRME-UHFFFAOYSA-N 450.311 2.681 0 40 JFAB CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)OCC(=O)c1ccc(Cl)s1 32957345 PRRXOIXJIUEGHQ-GOSISDBHSA-N 473.956 2.902 0 40 JFAB C[C@H](NC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1)c1ccc(Br)cc1 32978493 WHYLNNNCQKACBQ-ZDUSSCGKSA-N 473.414 2.951 0 40 JFAB CCOC(=O)[C@@H]1CCCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccc(C(C)C)cc2)CC(=O)N3)C1 35585646 SFQJTDGXHQCWJY-AEFFLSMTSA-N 481.553 2.737 0 40 JFAB O=C(NCCc1ccccc1)C(=O)NC[C@H](c1ccco1)N1CCN(c2ccc(F)cc2)CC1 56945596 APOMGGOWJGBTRW-HSZRJFAPSA-N 464.541 2.757 0 40 JFAB O=C(Cn1c(=O)n(Cc2ccccc2F)c(=O)c2sccc21)Nc1ccc2c(c1)OCO2 57485993 SADVKQDOLFVMJR-UHFFFAOYSA-N 453.451 2.780 0 40 JFAB CCOC(=O)c1ccc(NC(=O)Cn2c(-c3ccc(F)cc3)nc(C)c(CCO)c2=O)cc1 67300854 MFNDUIMTQMBDGW-UHFFFAOYSA-N 453.470 2.708 0 40 JFAB COc1ccc(C(=O)N2C[C@@H]3OCC(=O)N(Cc4ccc(OC(F)(F)F)cc4)[C@@H]3C2)cc1 67897629 QQHKRWUCWJGKGA-MOPGFXCFSA-N 450.413 2.846 0 40 JFAB biogenic,in-vitro Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H](C(=O)O)[C@@H]1N[C@@H](C(=O)O)C(C)(C)S1 77292630 OYRPOONYKNQRKD-IJEWVQPXSA-N 471.894 2.520 0 40 JFAB in-vitro Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1 78702711 IDBVMJKEEVAIJG-UHFFFAOYSA-N 470.551 2.907 0 40 JFAB CN1C[C@H](NCc2cccc3c2OCO3)CCC[C@@H](C(=O)N(C)Cc2cccnc2)CC1=O 96113472 JXONKHOTOQJMAF-TZIWHRDSSA-N 452.555 2.576 0 40 JFAB biogenic,in-vitro C/C(=C\c1ccccc1)C(=O)N1CCN(C(=O)c2nnn3c2CO[C@H](c2ccccc2)C3)CC1 97136779 UUMCABWIISZBOD-BBIZSYTBSA-N 457.534 2.938 0 40 JFAB O=C(NCC1CCN(C(=O)Nc2ccc(F)cc2)CC1)C(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2 101429559 JQBJZWDCUUUKKP-UHFFFAOYSA-N 493.539 2.660 0 40 JFAB Cn1c(N)c(C(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccccc2)CC3)c(=O)n(C)c1=O 104397507 XGRCDTWGKWNCCS-VKAVYKQESA-N 496.523 2.741 0 40 JFAB CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)c1ccc(Cl)cc1 216415914 UDOLLELRVCEEHL-UHFFFAOYSA-N 494.982 2.941 0 40 JFAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 222875036 UNQKJBYSMZKJMU-QGZVFWFLSA-N 463.575 2.924 0 40 JFAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 222887391 FSUWQULBOVMFLV-BDTNDASRSA-N 469.582 2.668 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 223029287 LRVYGNBVZWUBBM-LJQANCHMSA-N 466.003 2.968 0 40 JFAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C 224098401 YILPKVKZIYYFAJ-LJQANCHMSA-N 492.617 2.628 0 40 JFAB Cc1ccc(S[C@@H](C)C(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 224433350 XQWIPDPVTVCQBG-SFHVURJKSA-N 464.609 2.692 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 224528334 XHUKYOCMRYODBJ-QFIPXVFZSA-N 475.611 2.713 0 40 JFAB CCCn1c(=O)sc2cc(S(=O)(=O)Nc3cc(S(=O)(=O)NC(C)C)ccc3OC)ccc21 225729878 NDVMGQLBSPFVHT-UHFFFAOYSA-N 499.636 2.969 0 40 JFAB Cc1cc(=O)[nH]c(-c2cccc(NC(=O)COc3ccc(S(=O)(=O)NCC(C)C)cc3)c2)n1 226087085 GYJZBVUTWGXTQI-UHFFFAOYSA-N 470.551 2.697 0 40 JFAB COC(=O)C1=C(NCCc2ccc(OC)c(OC)c2)C[C@](C)(O)[C@H](C(=O)OC)[C@H]1c1ccccc1 252430657 CHCBNBXOVYBRHA-DPPGTGKWSA-N 483.561 2.991 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(COc3ccccc3)(CC(=O)N3CCOCC3)CC2)cc1 257227912 FRNVLPVKSIQISC-UHFFFAOYSA-N 488.606 2.794 0 40 JFAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)cc1C 408616916 BNVDAGQFTGARNF-CQSZACIVSA-N 480.539 2.503 0 40 JFAB COc1ccccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2Cl)C1 408664547 ZVASCWOVQQSIPF-GFCCVEGCSA-N 480.304 2.677 0 40 JFAB CC(C)C[C@@H]1NC(=O)C2(CCCCCOC[C@@H](C)NC1=O)CCN(C1CCN(C)CC1)CC2 643581493 HPWHCJVGWMTBOS-GGAORHGYSA-N 464.695 2.789 0 40 JFAB COCCNC(=O)C[C@@H]1CCN2C[C@@H]1C=CCOc1ccccc1CN(CC(C)C)CC2=O 958317877 WBUMAXYNWFATKZ-VXKWHMMOSA-N 457.615 2.711 0 40 JFAB COc1cc(CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(I)c1O 2118399 GKLMZBJETRFZDQ-UONOGXRCSA-N 452.292 2.786 0 40 JFAB biogenic O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 2637414 KTIDIBLFZAXNQA-UHFFFAOYSA-N 498.310 2.707 0 40 JFAB CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccc(C)cc2)C(C)C)c1C 3341852 VZWWWASJLLHXQX-FQEVSTJZSA-N 478.567 2.846 0 40 JFAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@H]1C(=O)N2[C@H]1SC(C)(C)[C@H]2C(=O)O 3830844 UIOFUWFRIANQPC-VBQJREDUSA-N 453.879 2.688 0 40 JFAB in-vitro CC(C)C[C@@H](C(=O)NC(C)(C)C)N(Cc1cccs1)C(=O)c1snc(C(N)=O)c1N 6134984 MNJKMJKTRMPDET-ZDUSSCGKSA-N 451.618 2.858 0 40 JFAB COc1ccc(-c2noc(CNS(=O)(=O)c3ccc(Br)cc3)n2)cc1OC 8613980 GRRUCEGDLYOURH-UHFFFAOYSA-N 454.302 2.995 0 40 JFAB CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1 8918305 QSZOYEJHIWWZBP-PMACEKPBSA-N 475.586 2.586 0 40 JFAB biogenic CN(C)C(=O)c1ccc(NC(=O)COC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)cc1 9137286 ZKDCHAMBYNWWOI-UHFFFAOYSA-N 484.512 2.942 0 40 JFAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NCCOc3ccc4ccccc4c3)c2)CC1 9257303 VOBBFCJKVHYACU-UHFFFAOYSA-N 481.574 2.501 0 40 JFAB O=C(CSc1nncn1-c1ccccc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 9508097 ZPNYRDKSWFZFSN-UHFFFAOYSA-N 493.998 2.672 0 40 JFAB Cc1cc(S(=O)(=O)N2CCOC23CCN(C(=O)COc2ccccc2F)CC3)ccc1F 9569151 NOZJYVZIOOBUGH-UHFFFAOYSA-N 466.506 2.692 0 40 JFAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1C(=O)N[C@]2(CCCC[C@@H]2C)C1=O 9717134 INQDTEHUXGTBQM-GKVSMKOHSA-N 488.585 2.760 0 40 JFAB CCOc1ccc(NC(=O)CCN2C(=O)COc3ccccc32)cc1S(=O)(=O)N1CCCC1 9779150 HNOGVQCPGYUWNY-UHFFFAOYSA-N 473.551 2.624 0 40 JFAB CCCCN(C(=O)CSc1ncnc2sc3c(c12)CCC3)c1c(N)n(CCC)c(=O)[nH]c1=O 9884434 VMIVTWAQFZPOEA-UHFFFAOYSA-N 488.639 2.948 0 40 JFAB COC[C@H](C)NC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Br)cc1 10119470 ZGVDGXUCYUDXNN-ZDUSSCGKSA-N 453.358 2.965 0 40 JFAB O=C(Nc1cccc(NC(=O)c2ccco2)c1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 11177692 IWLGPBFXPGGBER-UHFFFAOYSA-N 473.482 2.944 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(N4CCCCC4=O)cc3)CC2)cc1 12698160 MEIZGIBWRZHYIK-UHFFFAOYSA-N 471.579 2.749 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)Cn2cnc3c(oc4ccccc43)c2=O)cc1 12769887 PSVJPODNHSSEAF-UHFFFAOYSA-N 454.508 2.812 0 40 JFAB Cc1c(CCC(=O)N[C@H]2CS(=O)(=O)C[C@@H]2O)c(=O)oc2cc3occ(-c4ccccc4)c3cc12 12894274 JLPYAMKGRIMGKF-SFTDATJTSA-N 481.526 2.721 0 40 JFAB biogenic C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NC(=O)CN3C(=O)N[C@@](C)(c4ccccc4)C3=O)cc2)C1 12941728 ARHOLYNFPHZWPK-RPPIVITFSA-N 498.605 2.759 0 40 JFAB CCCN(C(=O)c1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1)[C@@H]1CCS(=O)(=O)C1 13010766 HHQTXTRQXXZDTD-HXUWFJFHSA-N 464.609 2.859 0 40 JFAB COc1cccc(NC(=O)N2CCC(NC(=O)[C@H](Cc3ccccc3C)NC(C)=O)CC2)c1 13084903 DAOYNWCBSMYJJG-QHCPKHFHSA-N 452.555 2.864 0 40 JFAB Cc1ccc(-n2nnnc2SCC(=O)N2CCN(CCOc3ccccc3)CC2)cc1C 13164704 DICCTGWZIFVJHY-UHFFFAOYSA-N 452.584 2.594 0 40 JFAB CCC[C@@H](C(=O)NC[C@@H]1CCCO1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1ccc(F)cc1 13502852 GMVXCGOYUHEDFB-UNMCSNQZSA-N 491.585 2.601 0 40 JFAB Cn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCC(=O)Nc1ccc(F)c(F)c1F 13956726 SMUFTZMISSVVKF-UHFFFAOYSA-N 479.440 2.622 0 40 JFAB C[C@H]1CN(C(C)(C)CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)C[C@@H](C)O1 14334600 KKOIVVBQVMEGMN-KDURUIRLSA-N 477.671 2.580 0 40 JFAB Cc1cc(C)c(S(=O)(=O)NNC(=O)c2ccc(Cn3nnc(-c4ccccc4)n3)cc2)c(C)c1 16151166 ISCGWLIGHXHUCP-UHFFFAOYSA-N 476.562 2.937 0 40 JFAB CCOc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2ccc(C)cc2)cc1 17315171 IYUFVSNLMPRNGV-UHFFFAOYSA-N 492.561 2.673 0 40 JFAB NS(=O)(=O)c1ccc(OCCOC(=O)COc2ccc(Cl)cc2Br)cc1 19316130 MFMOAEKBDTYQBG-UHFFFAOYSA-N 464.721 2.751 0 40 JFAB COc1ccc(S(=O)(=O)c2cnc3cc4c(cc3c2N2CCN(C)CC2)OCCO4)cc1 21522580 AUQQYJLKUSZAPA-UHFFFAOYSA-N 455.536 2.599 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)N2CCN(Cc3nc4sc5c(c4c(=O)[nH]3)CCC5)CC2)c1 21848830 DFMPJSINCYHZBN-UHFFFAOYSA-N 458.609 2.597 0 40 JFAB CS(=O)(=O)Cc1nc2ccccc2n1CC(=O)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1 22007354 OMMCCVLMXJWRJV-UHFFFAOYSA-N 494.539 2.944 0 40 JFAB O=C(CN1CCN(Cc2cc(=O)n3ccsc3n2)CC1)N[C@H](c1ccc(F)cc1)c1cccs1 22809938 LLOKFYRACAEGMX-HSZRJFAPSA-N 497.621 2.980 0 40 JFAB COc1ccc2c(C)c(CC(=O)NCC3(N4CCN(C)CC4)CCCCC3)c(=O)oc2c1OC 22933423 ZPQCYTYLEOGUTR-UHFFFAOYSA-N 471.598 2.728 0 40 JFAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O 23656031 ZQILFIHVJMAPJY-UHFFFAOYSA-N 493.541 2.994 0 40 JFAB Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)N3CCN([C@H]4CCS(=O)(=O)C4)CC3)cc12 23957261 ONJBFWJKJIIYKO-SFHVURJKSA-N 476.599 2.539 0 40 JFAB C[C@@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)Nc2ccnn2C2CCCC2)C1=O 31748681 WAOZIAARUYCVLZ-QHCPKHFHSA-N 453.499 2.565 0 40 JFAB CC(C)C[C@H](C(=O)NC[C@@H](c1ccc(F)cc1)N1CCOCC1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 35982347 GOCREYMDIHVSPL-ACESQOTJSA-N 471.573 2.681 0 40 JFAB Cc1cc(Br)ccc1NC(=O)COc1ccccc1[C@H]1CC(=O)N=C2NC=NN21 38206683 ZBOLUPCMFUIHEL-MRXNPFEDSA-N 456.300 2.951 0 40 JFAB O=C(O)COC(=O)COC(=O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl 44699432 ZCCRLKICIDWHKV-UHFFFAOYSA-N 470.261 2.994 0 40 JFAB in-vitro CCNC(=O)CN(CC)C(=O)c1ccc(/C=C2/NC(=S)N(c3ccc(C)cc3)C2=O)cc1 102770664 BMAVEWJFPPIZKH-XSFVSMFZSA-N 450.564 2.855 0 40 JFAB CCCNS(=O)(=O)c1ccc(OCC(=O)N(C)Cc2cc(OC)c(OC)c(OC)c2)c(C)c1 222788991 CHUSYBWNAHQBST-UHFFFAOYSA-N 480.583 2.747 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 222956913 XFCIQCOYPIRSBS-SFHVURJKSA-N 463.575 2.762 0 40 JFAB O=C(Nc1nnc(S(=O)(=O)NCCCN2CCCCCC2)s1)c1ccccc1Cl 223264685 SDAHRPYOTZWZDQ-UHFFFAOYSA-N 458.009 2.988 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 223410190 OBLTZCIVEIQAJQ-HXUWFJFHSA-N 482.002 2.523 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O 223828247 LBWFODZXSRVMBE-SFHVURJKSA-N 493.601 2.934 0 40 JFAB CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 224064844 SWHPSKHUHVHLFU-QGZVFWFLSA-N 466.003 2.702 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C 224656023 MIZBEMXGRUQLHZ-OAQYLSRUSA-N 488.654 2.860 0 40 JFAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O 225089230 OFTZUGXWXUPTII-QHCPKHFHSA-N 487.622 2.989 0 40 JFAB COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C)ccc1NS(C)(=O)=O 225432365 MEANDRFYLAGZCQ-WOJBJXKFSA-N 457.581 2.977 0 40 JFAB CCOC(=O)Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(Br)cc2)cc1 226020989 ZVIBRIJHALZZBK-UHFFFAOYSA-N 469.357 2.814 0 40 JFAB COc1ccc([C@@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(OC)ccc3OC)C2)cc1 260749190 UEHSKRHVWYGANB-AEFFLSMTSA-N 462.568 2.991 0 40 JFAB C[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1)c1ccc(S(C)(=O)=O)cc1 260939074 QDNVCILTQHUNII-UGKGYDQZSA-N 492.663 2.942 0 40 JFAB COC(=O)c1c(NC(=O)CN(c2ccc(Cl)cc2)S(C)(=O)=O)sc2c1CCN(C)C2 408606601 KZYSOXVGYVRDLS-UHFFFAOYSA-N 471.988 2.581 0 40 JFAB CN(C)CCOc1cccc(C(=O)N(C)C[C@@]2(O)CCCN(c3ccnc4ccncc34)C2)c1 585263180 DVAATDSOIOQCPC-SANMLTNESA-N 463.582 2.674 0 40 JFAB COCCN1C[C@H](O)C(C)(C)COCCC[C@H]2CN(Cc3cccnc3OC)CC[C@H]2CC1=O 1534609812 WNTOWOBXOJIJHP-FUDKSRODSA-N 477.646 2.591 0 40 JFAB CC(C)[C@H](N)COc1ccc(Cl)cc1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O 2037879827 RXEOQUVCRWBXIG-BEVDRBHNSA-N 475.973 2.633 0 40 JFAB O=C(Nc1c2c(nn1-c1ccccc1)CSC2)c1ccc(S(=O)(=O)N2CCOCC2)cc1 2474940 FYBPFTSDFQXQOJ-UHFFFAOYSA-N 470.576 2.892 0 40 JFAB C[C@@H]1CCc2c(sc3nc(O)n4nc(-c5cccc(S(=O)(=O)N6CCOCC6)c5)nc4c23)C1 3254070 UWFWKFCCEVBUKN-CYBMUJFWSA-N 485.591 2.857 0 40 JFAB O=C(COn1nnc2ccc(S(=O)(=O)N3CCCCC3)cc21)Nc1cccc2ccccc12 3347818 VWJAPVOXIKZOKL-UHFFFAOYSA-N 465.535 2.826 0 40 JFAB CCOC(=O)CN(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCCC1)c1cccs1 8677013 BNDGOHJSYWATAO-OAQYLSRUSA-N 475.567 2.653 0 40 JFAB O=C(CCNS(=O)(=O)c1ccc2ccccc2c1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 8825559 CQTFKDNNSBRWCT-UHFFFAOYSA-N 487.603 2.931 0 40 JFAB CCCCn1c(SCC(=O)NC[C@H]2COc3ccccc3O2)nc2cc(S(N)(=O)=O)ccc21 9222842 HFWXFHQWNLUHHA-HNNXBMFYSA-N 490.607 2.532 0 40 JFAB CCS(=O)(=O)N1CCc2cc(C(=O)CN3C(=O)[C@H](C)N(c4ccc(C)cc4)C3=O)ccc21 9254165 HUUNAZMRCACUKN-INIZCTEOSA-N 455.536 2.747 0 40 JFAB CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)NCc2ccc(F)cc2)c2ccccc21 9519597 PNXKTUSTRJWEOT-UHFFFAOYSA-N 459.543 2.739 0 40 JFAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2cc[n+]([O-])cc2)ccc1N1CCCC1 9597164 DNZIERWNTSBSCO-UHFFFAOYSA-N 468.535 2.982 0 40 JFAB CN(C)CCN(C(=O)c1ccc(S(=O)(=O)N(C)C)cc1)c1nc2cc3c(cc2s1)OCCO3 9604064 XTQKDHOPCDMEBL-UHFFFAOYSA-N 490.607 2.526 0 40 JFAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(C/C=C\c3ccccc3)CC1)n2Cc1ccc(Cl)cc1 9714439 KPVGJEQREMCAMJ-YVMONPNESA-N 490.995 2.960 0 40 JFAB O=C(OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)C1=C(Cl)CCCC1 9910092 VZJZJBOALGJAFG-UHFFFAOYSA-N 461.367 2.783 0 40 JFAB CN(C)S(=O)(=O)c1ccc(NCCO)c(C(=O)OCc2ccc(F)cc2Br)c1 10323407 RDTWFAREBFSMLW-UHFFFAOYSA-N 475.336 2.600 0 40 JFAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1ccc(NS(C)(=O)=O)cc1 10393773 PMZDPBXHORKALY-UHFFFAOYSA-N 463.556 2.944 0 40 JFAB O=C(COC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)Nc1ccc(F)cc1F 11052537 SSGVIMLSWLUQDT-UHFFFAOYSA-N 484.385 2.820 0 40 JFAB Cn1c(=O)c2c(SCC(=O)Nc3ccccc3C(F)(F)F)nc(C3CC3)nc2n(C)c1=O 11758110 WNFLOWJTIPVYNX-UHFFFAOYSA-N 465.457 2.654 0 40 JFAB COC(=O)c1ccc(CNC(=O)CNc2cc(S(=O)(=O)N3CCCCC3)ccc2C)cc1 12312132 NLMOHIFAAOLHIA-UHFFFAOYSA-N 459.568 2.685 0 40 JFAB COc1cccc2cc(-c3ccc(OCC(=O)NCCCN4CCCC4=O)cc3)c(=O)oc12 12388946 PDJNINIYQNVXOQ-UHFFFAOYSA-N 450.491 2.976 0 40 JFAB COc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc1 12594454 LGUHJAKWIMDHES-UHFFFAOYSA-N 487.604 2.987 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCC[C@H](C(=O)N[C@@H](C)c2ccc(-n3ccnc3)cc2)C1 12602854 TWUGZVCNOOJWCQ-KXBFYZLASA-N 457.556 2.755 0 40 JFAB O=S(=O)(c1ccccc1)N1CCC[C@@H](c2nc(O)c3nnn(Cc4ccc(F)cc4)c3n2)C1 13116830 PIXQTRVQSZWOPZ-MRXNPFEDSA-N 468.514 2.683 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(C)cc3Cl)CC2)cc1 14076492 QDNSJJFVPUXWES-UHFFFAOYSA-N 451.976 2.992 0 40 JFAB COc1ccc(C(=O)Nc2sccc2C(N)=O)cc1S(=O)(=O)N(C)Cc1ccccc1 14171434 RQZGOLDPOKOVSW-UHFFFAOYSA-N 459.549 2.929 0 40 JFAB CCOC(=O)C1=C(COC(=O)[C@@H]2COc3ccc(Cl)cc3C2)NC(=O)N[C@H]1c1ccco1 16797294 DTLOFJJTODPTLD-DJJJIMSYSA-N 460.870 2.899 0 40 JFAB COc1ccc(C(=O)Cn2c(=O)n(CCc3ccc(OC)c(OC)c3)c(=O)c3ncccc32)cc1 16945175 QXRWBNKNGWFJFT-UHFFFAOYSA-N 475.501 2.710 0 40 JFAB CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)N3CCN(CC)CC3)cc2c1 19940711 YBCCGRYLEXZYMN-XMMPIXPASA-N 457.582 2.852 0 40 JFAB Cc1cc2oc(=O)cc(CN3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)c2cc1C 25480068 UCEKTUIKWCEESV-UHFFFAOYSA-N 470.547 2.688 0 40 JFAB aggregator COc1ccc([C@H](CNC(=O)[C@H](CCSC)NC(=O)c2ccccc2)N2CCOCC2)cc1 29993586 CNPKORCIJQVNEL-GOTSBHOMSA-N 471.623 2.736 0 40 JFAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(C)n(NC(=O)c4ccccc4)c3C)C2=O)o1 35058825 XFFBCGUNQOZICE-UNOMPAQXSA-N 462.462 2.961 0 40 JFAB CN(CC(=O)NCCN1C(=O)S/C(=C/c2ccccc2)C1=O)S(=O)(=O)c1ccc(Cl)cc1 35351119 DSUOVDQJOCVIQP-QGOAFFKASA-N 493.994 2.813 0 40 JFAB O=C(Cn1nc(-c2ccc(Cl)cc2)ccc1=O)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 40268194 DBJNXNRAEBGIEQ-LJQANCHMSA-N 457.939 2.784 0 40 JFAB CC[C@H](Cn1nc(-c2cccs2)ccc1=O)NC(=O)Cc1nn(CC)c(=O)c2ccccc12 57730793 BENFZGQBLWQVNT-MRXNPFEDSA-N 463.563 2.839 0 40 JFAB Cc1ccc(CC(=O)N2CCN(C(=O)c3nnn4c3CO[C@H](c3ccc(F)cc3)C4)CC2)cc1 97943502 PNOPAVGUCVELSQ-QFIPXVFZSA-N 463.513 2.524 0 40 JFAB COc1cccc(CC(=O)N2CCN(C(=O)c3nnn4c3CO[C@@H](c3ccc(Cl)cc3)C4)CC2)c1 97943523 OXJXLOCQBQQQEZ-JOCHJYFZSA-N 495.967 2.739 0 40 JFAB COC(=O)c1sc2ncn3nc(C45C[C@H]6C[C@H](C4)CC(n4ncnn4)(C6)C5)nc3c2c1C 103154000 QLNCHSUAFLQPTO-QQRKTFAASA-N 450.528 2.668 0 40 JFAB CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 222794071 MHROWZLLVQHEIL-SFHVURJKSA-N 475.611 2.748 0 40 JFAB Cc1ccccc1-c1noc(CN(C)S(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)n1 223157621 YFJOAPGNNMUNJH-UHFFFAOYSA-N 470.536 2.970 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 223858846 XFAQRBVYYWBELF-QGZVFWFLSA-N 479.574 2.544 0 40 JFAB COc1cc(CNC(=O)[C@@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)ccc1OC(C)C 225523100 MLEHYQURZSNFAJ-MRXNPFEDSA-N 450.557 2.962 0 40 JFAB CC(=O)N[C@@]12CN(C)CC[C@@H]1[C@@H](c1ccccc1)N(CC(=O)Nc1ccc3nc(C)[nH]c3c1)C2 257206969 BFRLTYYUTNDBGU-LPPUWEFUSA-N 460.582 2.693 0 40 JFAB O=C(CN1CC[C@@]2(CCCN2CCc2ccccc2)[C@@H](O)C1)Nc1ccc2c(c1)OCCCO2 257211840 CAROQUINXHNKDK-BDYUSTAISA-N 465.594 2.930 0 40 JFAB COc1ccc(CN(C(=O)CN(c2cccc(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1 260764505 UIMAYHIXVGEMMF-LJQANCHMSA-N 475.611 2.712 0 40 JFAB CCOc1ccccc1N(CC(=O)N(Cc1ccccc1F)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O 260844455 BQDFKPUGZAJNGP-GOSISDBHSA-N 493.601 2.932 0 40 JFAB COc1ccc(N(CC(=O)NCCCn2ccnc2)S(=O)(=O)c2ccc(C)cc2)cc1OC 408615343 PEUVCMGNQXCRMT-UHFFFAOYSA-N 472.567 2.611 0 40 JFAB COC[C@@H](C)NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1 408619904 OHXGQSOHRVCULV-CQSZACIVSA-N 456.948 2.704 0 40 JFAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NC[C@@H]3CCCO3)c(Cl)c2)cc1 408635895 JDHVPPNSTIYOLJ-INIZCTEOSA-N 454.932 2.823 0 40 JFAB COC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(OC)cc2OC)cc1 408663125 GJVWTKLUQDFLEK-UHFFFAOYSA-N 458.467 2.781 0 40 JFAB COc1ccc([C@H]2[C@@H](NC(=O)c3ccccc3)C(=O)N/[N+]2=C\c2ccc(OC)c(OC)c2)cc1 409055867 LJWZNXHCAZKOBW-GZUHYISBSA-O 460.510 2.729 0 40 JFAB COc1ccccc1NC(=O)CN1C(=O)N/C(=C\c2cc3c(cc2Br)OCO3)C1=O 409230319 BYOMPMLCQGSMGX-NSIKDUERSA-N 474.267 2.718 0 40 JFAB CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccccc1C(=O)OC 409355308 BYMVTSZYNMICPR-UHFFFAOYSA-N 497.577 2.683 0 40 JFAB Cn1cc(CN(C(=O)CN2CCC3(CCCCc4ccccc4OCCNC3=O)CC2)C2CC2)cn1 643558137 DNRQUPXSNIICBM-UHFFFAOYSA-N 493.652 2.915 0 40 JFAB COCCOCC(=O)OCCOCC(=O)Oc1ccc2c(=O)c(-c3ccc(OC)cc3)coc2c1 2061000344 NFCKYLNIHBDGHJ-UHFFFAOYSA-N 486.473 2.597 0 40 JFAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1nnnn1C1CCCC1)C[C@H]1CCCO1)OCO3 1375714 DPIVWUKGBNLHEE-GOSISDBHSA-N 452.515 2.540 0 40 JFAB Cc1c(Cl)ccc2c1NC(=O)[C@]21N[C@@H](CCC(=O)O)[C@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]21 2226884 XPAYDXQEOBGJKP-XITLKHQFSA-N 459.930 2.566 0 40 JFAB COC(=O)Cc1cc(OC)c(OC)cc1S(=O)(=O)N1CCN(c2cc(Cl)ccc2C)CC1 2582332 GDCUDVLKUQAVRK-UHFFFAOYSA-N 482.986 2.892 0 40 JFAB CCOC(=O)c1sc(NC(=O)COC(=O)Cn2cnc3ccccc32)c(C(=O)OCC)c1C 4058081 DHOMMKDFCLFIQX-UHFFFAOYSA-N 473.507 2.942 0 40 JFAB CCOC(=O)N1CCN(C(=O)CSc2nc3c(c(=O)n2Cc2ccccc2)S[C@H](C)C3)CC1 8661564 WCHNIPJMPYZUJT-MRXNPFEDSA-N 488.635 2.721 0 40 JFAB COc1ccc(-n2nc(C(=O)N3CCCC3)/c(=N/C(=O)c3cc(OC)c(OC)c(OC)c3)s2)cc1 8773596 CKYYZSMDFOVZKV-BZZOAKBMSA-N 498.561 2.945 0 40 JFAB Cc1ccc(NS(=O)(=O)c2ccc(C(=O)OCC(=O)Nc3ccc(C(N)=O)cc3)cc2)cc1 9244398 NZLCRYRTHAVSFA-UHFFFAOYSA-N 467.503 2.690 0 40 JFAB COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O 9317552 VWQFHLSYXDDIMQ-GSRZOBFVSA-N 465.893 2.558 0 40 JFAB O=C(NC[C@@H]1CCCO1)c1ccccc1NCc1cc(=O)n2cc(Br)ccc2n1 9477512 KOXUCRJTDGQOIJ-INIZCTEOSA-N 457.328 2.978 0 40 JFAB CC1=C(C(=O)OCC(C)C)[C@@H](c2cccc(Br)c2)c2c(n(C)c(=O)n(C)c2=O)N1 9489379 ZUZJVOIAMOINDP-MRXNPFEDSA-N 462.344 2.877 0 40 JFAB COc1cc(N[C@H](C)C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)ccc1N1CCCC1=O 10184973 JDKJTGSYASWHNK-OAHLLOKOSA-N 460.556 2.511 0 40 JFAB O=C(O)C[C@@H](SCC(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl)C(=O)O 12601756 RAUSYUJVZMWUFF-OAHLLOKOSA-N 478.976 2.504 0 40 JFAB CCC(C)(C)NC(=O)[C@H]1N(C2CCCC2)C(=O)[C@H]2[C@@H](C(=O)NCc3cccs3)[C@H]3C=C[C@]21O3 12645295 OFTGLLBKGULVDB-DFMTZNLUSA-N 471.623 2.762 0 40 JFAB Cc1cc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)OCCO3)ccc1Br 12803594 JUSOTIPTXRETSL-UHFFFAOYSA-N 455.330 2.788 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(Cl)c4c(c3)OCCCO4)CC2)cc1 12928339 XHNSLQFDRWIEJM-UHFFFAOYSA-N 450.944 2.956 0 40 JFAB CCCN(Cc1nnc(-c2ccco2)o1)C(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 13020181 FKJKQHGXAFVETE-HNNXBMFYSA-N 452.467 2.893 0 40 JFAB CCn1c(Cc2ccccc2)nn(CN2CCN(S(=O)(=O)c3ccccc3)CC2)c1=S 13063574 AMTRFKNDWOYCTA-UHFFFAOYSA-N 457.625 2.989 0 40 JFAB CC[C@@H](C)N(C(=O)COC(=O)c1c(C)nn(Cc2ccccc2)c1C)[C@H]1CCS(=O)(=O)C1 13075827 NSHUVQWFXFCAMZ-UZLBHIALSA-N 461.584 2.519 0 40 JFAB COc1ccc(CCn2c(=O)[nH]c(O)c([C@@H]3NCCc4c3[nH]c3ccc(Cl)cc43)c2=O)cc1OC 13625602 POWQXYGBILDCRR-QFIPXVFZSA-N 496.951 2.872 0 40 JFAB biogenic CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(O)c3)c(=O)n2[C@H]1c1ccccc1 14257307 RTPADNMPRJMLIW-YMFQVDJJSA-N 450.516 2.513 0 40 JFAB COc1ccc(C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1S(=O)(=O)N1C[C@@H](C)C[C@@H](C)C1 15567616 CVUGOZRISNSTDP-OKILXGFUSA-N 458.540 2.784 0 40 JFAB O=C1[C@@H]2[C@@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1CCc1ccccc1 15959381 WIQJMTBNUZQGRM-DFIMXKNXSA-N 467.525 2.598 0 40 JFAB biogenic CCOc1cccc(C(=O)N(Cc2cc(OC)c(OC)c(OC)c2)[C@H]2CCS(=O)(=O)C2)c1 16751909 DSQPCPIDCRBZCJ-SFHVURJKSA-N 463.552 2.941 0 40 JFAB CC[C@H](C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCCN1C(=O)c2ccccc2S1(=O)=O 18284040 GSXWDLIBJSBMDO-LIRRHRJNSA-N 478.954 2.872 0 40 JFAB O=C(CSc1nnnn1Cc1ccco1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 21689337 FURYOKIWEXEWKZ-UHFFFAOYSA-N 452.462 2.774 0 40 JFAB O=C(COc1ccccc1F)N1CCN(c2cc(=O)n3nc(-c4ccccc4)sc3n2)CC1 21884392 JPFJIGMLGZAZLA-UHFFFAOYSA-N 465.510 2.685 0 40 JFAB CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CN1CCN(c2ncnc3sccc23)CC1 24980589 SRDXOIYVKCTUPX-UHFFFAOYSA-N 492.527 2.929 0 40 JFAB CCc1ccc2c(CN3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)cc(=O)oc2c1 25480369 DAMWJDUSFGFSBG-UHFFFAOYSA-N 470.547 2.633 0 40 JFAB aggregator CC(C)CN(C(=O)COC(=O)c1nc(NCc2ccccc2)ncc1Cl)[C@@H]1CCS(=O)(=O)C1 32933282 JIDFKKJUGPVNGB-QGZVFWFLSA-N 495.001 2.571 0 40 JFAB Cc1nc2ccccc2nc1COC(=O)CCCNS(=O)(=O)c1ccc2c(c1)OCCO2 32946399 WWYOHZDPEODXOU-UHFFFAOYSA-N 457.508 2.511 0 40 JFAB O=C(NC[C@H]1CCCO1)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 33161472 WXSQAFPFXVQXPK-RBUKOAKNSA-N 471.579 2.635 0 40 JFAB CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C(=O)[C@H]1CC(=O)N(c2cccc(C)c2C)C1 40160375 LTBRPALHZGDCBA-KRWDZBQOSA-N 478.549 2.959 0 40 JFAB CS(=O)(=O)N(CC(=O)NCc1ccccc1-n1ccnc1)c1ccccc1Br 44881032 BIECHMMJYDVVAB-UHFFFAOYSA-N 463.357 2.717 0 40 JFAB O=C(Cn1nc2c(Sc3cccc(F)c3)nccn2c1=O)N1CCN(c2ccccc2)CC1 49009188 AJRLLZFEAPXHJN-UHFFFAOYSA-N 464.526 2.530 0 40 JFAB C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)N1CCCN(C(=O)Nc3cccc(Cl)c3)CC1)C2=O 62580401 FILPEIHJLLLPHX-QMHKHESXSA-N 475.977 2.907 0 40 JFAB COc1ccc(C(=O)N2CCN(C(=O)c3nnn4c3CO[C@H](c3ccc(C)cc3)C4)CC2)cc1F 97943611 XFFKWLXZWWTYEG-QFIPXVFZSA-N 479.512 2.604 0 40 JFAB COc1cccc(C(=O)Oc2ccc(C(=O)COC(=O)CN3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)cc2)c1 100394639 VPRJRFJUXAFIPY-KTIFSJKTSA-N 491.496 2.671 0 40 JFAB COc1ccc(OC)c(NC(=O)CNC(=O)[C@H]2CC[C@H](CNS(=O)(=O)c3ccccc3)CC2)c1 101488663 FBTRPCREPDATJV-HDICACEKSA-N 489.594 2.543 0 40 JFAB O=c1[nH]c2nc(NCc3cccc(C(F)(F)F)c3)ncc2c(=O)n1-c1ccc2c(c1)OCO2 102911914 XCTSICLOJFHIBN-UHFFFAOYSA-N 457.368 2.829 0 40 JFAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCSc3nc(C)n[nH]3)cc2)cc1 222673451 HTZUWGYMOYMZHP-UHFFFAOYSA-N 461.569 2.510 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 223074915 XCVZIEZFEHCHHT-NRFANRHFSA-N 459.612 2.931 0 40 JFAB COC(=O)c1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)c1 223165579 ZEQGMZGIZUREMG-BJKOFHAPSA-N 491.617 2.964 0 40 JFAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 224575378 YJLKUGFZFWQOGW-OAQYLSRUSA-N 485.606 2.719 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O 225437879 NDTLZNFKACTBJB-QGZVFWFLSA-N 479.574 2.544 0 40 JFAB CCCn1c(=O)sc2cc(S(=O)(=O)Nc3ccccc3C(=O)N3CCOCC3)ccc21 225727405 XMNFBYYAUWGFAS-UHFFFAOYSA-N 461.565 2.746 0 40 JFAB O=C(Cc1cccnc1)N[C@@H]1C[C@@H](Oc2cccc(F)c2)[C@H](O)[C@H]1N1CCc2ccccc2C1 257275297 NOTBQWAULXZSRN-KAHCWPQKSA-N 461.537 2.887 0 40 JFAB CCCCC(=O)N1CCO[C@@](COc2cccc(Cl)c2)(CC(=O)N2CCN(C)CC2)C1 257281818 ORDKETYCRCONCR-QHCPKHFHSA-N 451.995 2.671 0 40 JFAB Cn1cc(-c2cc(C(=O)N3CCCC[C@H]4CN(S(=O)(=O)c5ccccc5)C[C@H]43)ccn2)cn1 257288962 PWLBXAXAJXLMNY-WMZHIEFXSA-N 465.579 2.798 0 40 JFAB Cc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(Cl)c(Cl)c3)C2)cc1 408654650 KSLRUWXZDLZMIP-CQSZACIVSA-N 464.305 2.977 0 40 JFAB COc1cc([C@H](CC(=O)N[C@H](c2ccccc2)c2ncn(C)n2)c2oc(C)cc(=O)c2O)ccc1O 524731040 IHPVLQIXBPDQOF-FDDCHVKYSA-N 490.516 2.924 0 40 JFAB biogenic CN(CCCC[C@H]1C(=O)N(C)CCCCCOc2ccccc2C(=O)N1C)C(=O)CN1CCCC1 643559912 RNCGXZJDCXFEEO-QHCPKHFHSA-N 486.657 2.873 0 40 JFAB O=C1CCCOc2ccccc2CCCCC2(CCN(C(=O)CN3CCCC3=O)CC2)CN1 643561972 KXXYEXQLKWCISS-UHFFFAOYSA-N 455.599 2.919 0 40 JFAB CN1CCN(C(=O)C[C@]2(COc3cccc(Cl)c3)CN(C(=O)Cc3cccs3)CCO2)CC1 2037905340 JYHYHGRZRDVRAQ-XMMPIXPASA-N 492.041 2.785 0 40 JFAB Cn1c(N)c(-c2nc(-c3ccccc3)c(C(=O)c3cc(F)ccc3F)s2)c(=O)n(C)c1=O 2654038 SIWOWBGKHYXNMU-UHFFFAOYSA-N 454.458 2.966 0 40 JFAB CCc1cccc2c(C(=O)COC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3F)c[nH]c12 3322805 PJMVOUQDKAZGLG-UHFFFAOYSA-N 474.510 2.930 0 40 JFAB COc1ccc(COC(=O)c2ccc(Br)c(S(=O)(=O)N3CCOCC3)c2)cc1F 3566985 WNNCTVQLIJVDTI-UHFFFAOYSA-N 488.331 2.975 0 40 JFAB COc1ccc(C(=O)Nc2nnc(S(=O)(=O)N3CCN(c4ccc(C)cc4)CC3)s2)cc1 8587954 AGGYAGDDNSEYCI-UHFFFAOYSA-N 473.580 2.618 0 40 JFAB CC[C@@H](C)N(C(=O)CSc1nnc(Cc2cccc3ccccc23)n1N)[C@@H]1CCS(=O)(=O)C1 8824547 LSHNNHIEQQJKQR-VQIMIIECSA-N 487.651 2.642 0 40 JFAB NS(=O)(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc4ccccc4c3)C2)cc1 9227706 YLTDMXPJICZAIJ-SFHVURJKSA-N 473.576 2.527 0 40 JFAB COc1cc([C@@H]2OCCn3c(-c4ccc(C)cc4)c4c(=O)n(C)c(=O)n(C)c4c32)cc(OC)c1O 9348529 ZVLSDNHYUOBMIF-DEOSSOPVSA-N 477.517 2.857 0 40 JFAB COc1ccc([C@H]2CCCN2C(=O)c2ccc(NC(=O)CSc3nnnn3C)cc2)c(OC)c1 9494668 QDOQMDOAJIFGRM-LJQANCHMSA-N 482.566 2.935 0 40 JFAB CC(C)[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)O[C@@H](C)C(=O)Nc1ccc(Cl)cc1 9690630 IDYGGKCVVGYQHB-UGSOOPFHSA-N 463.943 2.974 0 40 JFAB Cn1c(=O)c2c(SCC(=O)Nc3cccc(F)c3)nc(-c3cccs3)nc2n(C)c1=O 11758304 MMHQVTRWUGIXJK-UHFFFAOYSA-N 457.512 2.626 0 40 JFAB CC(C)(C)NC(=O)[C@@H]1N(Cc2cccs2)C(=O)[C@H]2[C@@H](C(=O)NCc3ccc(F)cc3)[C@H]3C=C[C@]21O3 12642887 CLJFBGWDFWTDFS-DMOSHBFOSA-N 497.592 2.769 0 40 JFAB CCOC(=O)c1c(NC(=O)Cc2c(C)nc3nc(C(F)(F)F)nn3c2C)sc(C(=O)NC)c1C 12809010 HVRFBAHLVYPHNC-UHFFFAOYSA-N 498.487 2.847 0 40 JFAB C[C@H](Sc1nc(C(C)(C)C)nc2c1c(=O)n(C)c(=O)n2C)C(=O)NCCC1=CCCCC1 12978708 VMYIYSZMLYEFRZ-AWEZNQCLSA-N 459.616 2.812 0 40 JFAB COc1ccccc1COC(=O)Cn1c(=O)c2c(ncn2CC(C)C)n(Cc2ccccc2)c1=O 13039875 KWYDXOFBACDVAY-UHFFFAOYSA-N 476.533 2.816 0 40 JFAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CN(C)CC(=O)Nc1cccc2ccccc12 13112283 GQYALKYKCVMZSV-UHFFFAOYSA-N 484.578 2.608 0 40 JFAB C[C@H]1CCCC[C@@H]1NC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 13113372 VJKAWLWXIBIDHC-KBPBESRZSA-N 464.451 2.512 0 40 JFAB CNC(=O)[C@H]1CN(CC(=O)N2N=C(c3ccc(OC)cc3)C[C@@H]2c2ccco2)c2ccccc2O1 13128829 UAUBNAZJEGCBPH-ZJSXRUAMSA-N 474.517 2.980 0 40 JFAB CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCC1 13501205 OIVPSJZETCTDFF-IBGZPJMESA-N 482.541 2.702 0 40 JFAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O 14240441 JGGYHZSEXZSBSP-UHFFFAOYSA-N 483.502 2.587 0 40 JFAB COc1ccc2c(CC(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3OC)coc2c1 14373809 CKTZTDMFYDDCRG-UHFFFAOYSA-N 460.508 2.652 0 40 JFAB O=C(CCn1cnc2sc3c(c2c1=O)CCCC3)N[C@@H](CN1CCOCC1)c1ccccc1 16260997 GGIXXMDWKLPSGM-FQEVSTJZSA-N 466.607 2.917 0 40 JFAB C[C@H](O)CN(C[C@H](C)O)c1nc2sc3c(c2c(=O)n1-c1cccc(Cl)c1)CCN(C)C3 20393765 ZBPCTNGCKPUVSG-KBPBESRZSA-N 463.003 2.657 0 40 JFAB CS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)c1 20481601 ORILXXZVJXAAFK-AWEZNQCLSA-N 451.932 2.873 0 40 JFAB COc1cc(C(=O)Nc2nc(-c3ccc(CNC(C)=O)cc3)cs2)ccc1OCC(N)=O 21448566 NGNOJLVLEAILGB-UHFFFAOYSA-N 454.508 2.571 0 40 JFAB O=C(NCc1ccc(F)cc1)c1nnc(CSc2nnc(N3CCOCC3)n2C2CC2)s1 23139402 KDZGBIVLFKZIJW-UHFFFAOYSA-N 475.575 2.663 0 40 JFAB COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1 23200256 GAYUEPSFWSSHSG-UHFFFAOYSA-N 468.535 2.934 0 40 JFAB CCOC(=O)c1cc(C)n(CC(=O)Nc2cc(C(C)(C)C)nn2[C@@H]2CCS(=O)(=O)C2)c1C 25161709 FVQACBTXJQLALH-MRXNPFEDSA-N 464.588 2.774 0 40 JFAB CN(CCOc1ccc(Cl)cc1)C(=O)NCc1ccccc1S(=O)(=O)N1CCOCC1 32891571 PRBGWNIACKVRNB-UHFFFAOYSA-N 467.975 2.581 0 40 JFAB COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N3CCc4ccccc4C3)cc2c1 36300725 PSVMHCYVEMPIHV-ZJSXRUAMSA-N 472.549 2.850 0 40 JFAB CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCc2ccc(OCC(N)=O)c(OC)c2)c1 36392804 VTEHDDXGJLTBLG-UHFFFAOYSA-N 497.573 2.705 0 40 JFAB CC(C)CN(C(=O)Cn1nc(-c2ccc3ccccc3c2)ccc1=O)[C@H]1CCS(=O)(=O)C1 44919277 CPRHXAXZGJUMBX-NRFANRHFSA-N 453.564 2.735 0 40 JFAB COC(=O)c1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3ccccc32)cc1 51357864 LRZXPWAKOBBRBB-UHFFFAOYSA-N 461.449 2.776 0 40 JFAB COc1ccc(NC(=O)Cn2c(=O)n(Cc3nc(-c4ccccc4)no3)c(=O)c3ccccc32)cc1 62728301 CQWWDHADLJAPDM-UHFFFAOYSA-N 483.484 2.909 0 40 JFAB COC(=O)c1ccccc1S(=O)(=O)N1CCC2(CC1)N=C(c1ccc(C(C)(C)C)cc1)C(=O)N2 64965705 ZAGSPZBCSQVFLR-UHFFFAOYSA-N 483.590 2.871 0 40 JFAB O=C1[C@H]2N=NN(Cc3nc(-c4ccc5c(c4)OCO5)no3)[C@H]2C(=O)N1c1ccc(F)c(Cl)c1 101262689 ZYKXQBDURDNIMP-DLBZAZTESA-N 470.804 2.751 0 40 JFAB COc1ccc2c(c1)c([C@H](C(=O)O)N1CCCN(CCc3ccncc3)CC1)cn2CC(=O)O 106472718 NSLBDGGWGXMDML-XMMPIXPASA-N 466.538 2.506 0 40 JFAB CC(C)C(=O)Nc1nnc(S(=O)(=O)Nc2ccccc2C(=O)NCc2ccccc2)s1 222998505 JFEWMDCGYRAXPP-UHFFFAOYSA-N 459.553 2.863 0 40 JFAB CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O[C@H]1CC(=O)NC1=O 223467941 RJQFEOQLJIVNSW-PMACEKPBSA-N 468.506 2.660 0 40 JFAB in-vitro CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O 223497783 CBIMGYIEXAPGOE-OAQYLSRUSA-N 489.638 2.837 0 40 JFAB CC[C@H](Oc1ccc(F)cc1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224323133 NYWGAXPPITYDAI-NRFANRHFSA-N 450.532 2.963 0 40 JFAB O=C(NCc1cccc(CN2CCOCC2)c1)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 224737705 NNRFLRLPVPHKRL-SANMLTNESA-N 499.677 2.810 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C 224873518 PFWHDMKLEXYTLE-QGZVFWFLSA-N 496.580 2.521 0 40 JFAB COC(C)(C)C(=O)N1CCC(COc2ccc(Cl)cc2)(CC(=O)N2CCN(C)CC2)CC1 257313682 UTPXEPDNHONXDW-UHFFFAOYSA-N 466.022 2.917 0 40 JFAB CN1CCN(C(=O)C[C@@]2(COc3ccc(Cl)cc3)CN(Cc3cccnc3)CCO2)CC1 257315555 VBXLEWQBJNRRTG-DEOSSOPVSA-N 458.990 2.549 0 40 JFAB COC(=O)c1ccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccc(OC)cc3)n2C)cc1 408595321 HBFQODRYXMTUFA-CQSZACIVSA-N 483.550 2.832 0 40 JFAB CC(=O)c1cccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c1 408656632 FYXKJDURMDXMAO-RCQCCBJZSA-N 486.524 2.789 0 40 JFAB CCS(=O)(=O)N(CC(=O)Nc1cc(OC)c(Cl)cc1OC)c1ccc2c(c1)OCO2 408703654 VVXADLFDCYEPEV-UHFFFAOYSA-N 456.904 2.881 0 40 JFAB Cn1ncc(-c2nc(C3CC3)no2)c1NS(=O)(=O)c1ccc(I)cc1 608928898 XIANJWJVMXEOAW-UHFFFAOYSA-N 471.280 2.753 0 40 JFAB Cc1ccc(CN2CCC3(CC2)[C@H](C(=O)NC2COC2)c2ccccc2C(=O)N3C(C)C)cn1 1549166921 KNPFUUXJMPHSPD-DEOSSOPVSA-N 462.594 2.888 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)o3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 1309940 STTWCMZYUSPJSH-JAORQVBISA-N 466.515 2.625 0 40 JFAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)OCC(=O)NCCc1ccccc1 2641277 KCRDGLFBBUUNRH-UHFFFAOYSA-N 494.569 2.962 0 40 JFAB NC(=O)c1nsc(C(=O)N(C2CCCC2)[C@@H](C(=O)NCc2ccccc2)c2ccncc2)c1N 6446235 PEOLNMOFKZMONU-HXUWFJFHSA-N 478.578 2.662 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)OCc3cc(=O)oc4cc(O)ccc34)c2)C[C@H](C)O1 6498368 FKKXHLKYQGAJFE-GJZGRUSLSA-N 473.503 2.654 0 40 JFAB C[C@@H](Sc1nnc(-c2ccc(F)cc2)n1N)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 8723909 XFDFDKKYVBAIAP-CQSZACIVSA-N 490.586 2.702 0 40 JFAB COc1ccc(CCNC(=O)COc2cccc3ccc(N4CCOCC4)nc23)cc1OC 8769630 BTDYGCZZDUDRNG-UHFFFAOYSA-N 451.523 2.826 0 40 JFAB COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)C1CCN(C(=O)c2ccccc2C)CC1 9497718 IQKLRFLNEBSGKE-UHFFFAOYSA-N 474.535 2.808 0 40 JFAB C[C@H](OC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)Nc1cccc(C(F)(F)F)c1 9635211 YMMXSFVBOPVQIX-AWEZNQCLSA-N 486.468 2.910 0 40 JFAB CCCC[C@@H](CC)CNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1cccc(C)c1 10385733 AVRJYZVTPBOVKB-QZTJIDSGSA-N 457.575 2.800 0 40 JFAB COc1ccc(OC)c(NC(=O)COC(=O)[C@@H](CC(C)C)N2C(=O)c3ccccc3C2=O)c1 10860543 HTZXQYJKEUGTSV-LJQANCHMSA-N 454.479 2.896 0 40 JFAB O=C1[C@H]2[C@H](C(=O)N1c1ccc3c(c1)OCO3)[C@]1(C(=O)Nc3c(C(F)(F)F)cccc31)N1CCC[C@H]21 12375021 HYBOVSJRJVUKAN-YMYXXHFHSA-N 485.418 2.865 0 40 JFAB O=C(NC1CC1)[C@@H](c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 12757650 ODCKKWDTBQRAGI-HXUWFJFHSA-N 451.951 2.805 0 40 JFAB Cc1ccc(OCCOC(=O)[C@@H](CCS(C)(=O)=O)NC(=O)c2ccccc2Br)cc1 12907569 RZXXAEWXIRMGGH-LJQANCHMSA-N 498.395 2.913 0 40 JFAB CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCNS(=O)(=O)c1ccc(C)c(C)c1 12987412 XXVJIGFCPQONEC-UHFFFAOYSA-N 453.511 2.737 0 40 JFAB O=C(NC[C@@H]1CCCO1)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1 15638437 WLRINWSHCPURTE-KRWDZBQOSA-N 477.608 2.696 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)Nc3cc(OC)cc(OC)c3)c2c1 16045864 ATNDCCZFQADQRG-UHFFFAOYSA-N 459.524 2.828 0 40 JFAB CCCS(=O)(=O)N1CCCc2cc(NS(=O)(=O)c3ccc(OC)c(OC)c3)ccc21 17286974 ZHEAOMILICNJOH-UHFFFAOYSA-N 454.570 2.997 0 40 JFAB CCN(CC(=O)N[C@@H](C)c1ccc(OC)c(OC)c1)S(=O)(=O)c1cc(C)ccc1OC 20014770 PLXUJXRYKMXLAM-INIZCTEOSA-N 450.557 2.909 0 40 JFAB COc1ccc(NC(=O)CSc2nnc(CN(c3ccc(F)cc3)S(C)(=O)=O)n2C)cc1 20416295 AGAVUOFQPQERGK-UHFFFAOYSA-N 479.559 2.660 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2cccc(C)c2C)S(C)(=O)=O)cc1 22579558 PQQXKRZCUJKTGK-UHFFFAOYSA-N 467.613 2.739 0 40 JFAB O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)cc1)NCc1ccccc1CN1CCOCC1 23864863 YXDJSAMBZNOHLH-UHFFFAOYSA-N 471.623 2.552 0 40 JFAB CN(C)S(=O)(=O)c1ccc2c(c1)CCN2CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 26614688 LBEOUZRJVZVTGR-UHFFFAOYSA-N 490.585 2.753 0 40 JFAB Cn1c(=O)c2c(nc(CN3CCN(c4ccccc4F)CC3)n2C/C=C/c2ccccc2)n(C)c1=O 56949755 RXFHGMSTLKHFCL-DHZHZOJOSA-N 488.567 2.608 0 40 JFAB O=C(CN1CCN(C(=O)/C=C/c2cn(Cc3ccccc3)nn2)CC1)Nc1ccccc1Cl 57270866 XWRHLHNDOFUHJL-ZHACJKMWSA-N 464.957 2.776 0 40 JFAB CN(C)CCOc1cccc(CNC(=O)C(=O)Nc2cccc(NC(=O)c3ccco3)c2)c1 58141270 NJQGTFCIRPVXAG-UHFFFAOYSA-N 450.495 2.727 0 40 JFAB COC(=O)/C=C/c1cc(OC)c(OC)c(S(=O)(=O)Nc2cccc(N3CCCC3=O)c2)c1 58167057 YPCSMGQHLLTIJF-MDZDMXLPSA-N 460.508 2.818 0 40 JFAB CCCCS(=O)(=O)N1CCC(C(=O)N[C@H](C(=O)OC)c2ccccc2C(F)(F)F)CC1 65536421 YUXIOIHBWDSXQS-KRWDZBQOSA-N 464.506 2.878 0 40 JFAB COc1ccc(CC(=O)Nc2ccc([C@H]3OCC(=O)N(Cc4ccncc4)[C@@H]3CO)cc2)cc1 72321275 SLWUEJFUFKIYIM-ZEQKJWHPSA-N 461.518 2.732 0 40 JFAB biogenic,in-vitro CCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1cccc(N3C(=O)CCC3=O)c1)n2CCOC 100872404 ISIYGOMMOPHWCQ-IZHYLOQSSA-N 481.530 2.920 0 40 JFAB CCOc1ccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(OC)c(Cl)c4)C(=O)[C@H]32)cc1 101168972 XPDTYQLOHWYXAC-OALUTQOASA-N 457.874 2.679 0 40 JFAB C[C@@H](CC(=O)N1CCN(c2ccccn2)CC1)CC(=O)N1CCN(c2ccccc2F)CC1 101734050 BHZPNMDPFVIVSD-HXUWFJFHSA-N 453.562 2.634 0 40 JFAB CN(C(=O)COC(=O)CN1C(=O)[C@H]2CCCC[C@H]2C1=O)[C@]1(c2ccccc2Cl)CCCCC1=O 101811381 YMZFMZIYCGASAI-QLODZENZSA-N 488.968 2.855 0 40 JFAB COc1ccc(CCN2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1OC 104910586 KBMFWHVXHYDCLZ-GDNALLQQSA-N 495.963 2.827 0 40 JFAB O=C(COc1ccc(Cl)cc1/C=c1\sc2nc(-c3ccncc3)nn2c1=O)Nc1nccs1 256055510 JIYBKQVDNMQCKN-YBEGLDIGSA-N 496.961 2.888 0 40 JFAB COc1ccccc1C(=O)N1CC[C@H](Oc2ccccc2)[C@@H](CC(=O)N2CCN(C)CC2)C1 257202836 ANQJPGLSLUQELT-REWPJTCUSA-N 451.567 2.769 0 40 JFAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 260955308 KJVISEWJHAMUOJ-SFTDATJTSA-N 488.654 2.940 0 40 JFAB CCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(C(=O)OCC)cc3)C2)cc1 408656296 NFAQZNREPKXSSD-SFHVURJKSA-N 482.489 2.575 0 40 JFAB CCn1c(Cn2nnc(-c3ccccc3)n2)nnc1SCC(=O)Nc1ccccc1OC 922132 ZDCHKMMYCXDELN-UHFFFAOYSA-N 450.528 2.739 0 40 JFAB Cc1cc(Cl)c2c(c1)[C@]1(N[C@H](CCC(=O)O)[C@H]3C(=O)N(C4CCCCC4)C(=O)[C@H]31)C(=O)N2 2225916 VTFNBIPKWOXURJ-SAQZZPNQSA-N 459.930 2.566 0 40 JFAB O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)N1CCN(c2ncccn2)CC1 3361641 NOGCUTMKNJWEBG-UHFFFAOYSA-N 463.991 2.657 0 40 JFAB CCC[C@H](C(=O)NCCC(C)C)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(OC)cc1OC 6501498 UFJGFMNEFLNWLG-MRXNPFEDSA-N 491.614 2.819 0 40 JFAB COc1cc(NC(=O)c2cccs2)c(C(=O)OCC(=O)NC(=O)NC(C)(C)C)cc1OC 8670537 JJTWDBITQPVOMW-UHFFFAOYSA-N 463.512 2.799 0 40 JFAB Cc1ccc2c(c1)[C@H]1CN(C)CC[C@@H]1N2C(=O)CSc1nnnn1-c1ccc2c(c1)OCO2 8932152 NJOVNBSOIMLIGF-MJGOQNOKSA-N 464.551 2.626 0 40 JFAB CC(C)[C@H](NC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1)c1nc2ccccc2[nH]1 9125445 WPTFPOOALXECBV-FQEVSTJZSA-N 462.597 2.701 0 40 JFAB O=C(CSc1nnc(-c2ccc3c(c2)OCO3)o1)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 9129046 FKOQQEVYMXHKFN-KRWDZBQOSA-N 487.559 2.773 0 40 JFAB CC(=O)c1c(C)[nH]c(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC(C)C)c1C 9283289 PWXLFTSADYDEQB-UHFFFAOYSA-N 463.556 2.895 0 40 JFAB COC(=O)c1ccc(CNC(=O)CN2C(=O)N[C@](Cc3ccccc3)(c3ccccc3)C2=O)cc1 9592765 NMTOKHXMSRCYSW-HHHXNRCGSA-N 471.513 2.779 0 40 JFAB CCn1c(CN2CCCCCC2=O)nnc1S[C@@H](C)C(=O)NCc1ccc2c(c1)OCO2 9729587 FOYMJKJJUJGPBJ-HNNXBMFYSA-N 459.572 2.726 0 40 JFAB COc1ccccc1NC(=O)C(=O)NC[C@@H]1CCCN1S(=O)(=O)c1c(C)cc(C)cc1C 9806429 WYMIHLHYRFFNLK-SFHVURJKSA-N 459.568 2.528 0 40 JFAB COc1ccc(S(=O)(=O)Nc2nc(CC(=O)N3CCN(c4ccccc4)CC3)cs2)cc1 9828622 ZLSMGPQBSCXTKJ-UHFFFAOYSA-N 472.592 2.844 0 40 JFAB C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)C1=O 9865668 VGDOZTYEUKYCIW-MHZLTWQESA-N 481.512 2.974 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nnc(-c4ccccc4)o3)CC2)cc1OC 9956643 BGHWNASQPBIXRM-UHFFFAOYSA-N 472.523 2.793 0 40 JFAB COc1ccc(NC(=O)[C@H](OC(=O)c2cccc(C)c2)[C@@H](OC(=O)c2cccc(C)c2)C(=O)O)nn1 9973914 WGMRPRYKNBPGLZ-NHCUHLMSSA-N 493.472 2.576 0 40 JFAB CCOc1cc(C(=O)Nc2nc3cc4c(cc3s2)OCCO4)ccc1OCC(=O)N1CCOCC1 11751223 YDLWYIGQVIALOI-UHFFFAOYSA-N 499.545 2.956 0 40 JFAB CCc1cc(=O)oc2c(C)c(O[C@@H](C)C(=O)NCC(=O)N3CC[C@@]4(O)CCCC[C@@H]4C3)ccc12 11866987 YAQVVCZXSMJVCM-RYGBOPQRSA-N 470.566 2.701 0 40 JFAB Cc1ccc(N(CC(=O)NCc2ccc(F)cc2)C(=O)c2snc(C(N)=O)c2N)cc1C 12467018 VCHIABSLLXEINJ-UHFFFAOYSA-N 455.515 2.543 0 40 JFAB COC(=O)[C@]1(CCSC)N[C@@H](c2cccs2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21 12498049 CXLBCXITWVXHHO-QPXQOZNCSA-N 488.587 2.634 0 40 JFAB CC1(C)OC[C@@H]([C@H]2O[C@H]3OC(C)(C)O[C@H]3[C@@H]2OC(=O)CCCNC(=O)OCc2ccccc2)O1 12655281 WRZCTNADBXUVGP-MYGYKHERSA-N 479.526 2.633 0 40 JFAB biogenic C[C@@H]1CCCC[C@H]1NC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 13113373 VJKAWLWXIBIDHC-ZIAGYGMSSA-N 464.451 2.512 0 40 JFAB COc1ccc(C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1S(=O)(=O)N(C)Cc1ccccc1 13114462 MMHINUKQYZBGHH-UHFFFAOYSA-N 466.519 2.938 0 40 JFAB COC(=O)C[C@@H](NC(=O)CNC(=O)c1ccc(N2CCCC2=O)cc1)c1ccc(Cl)cc1 14084740 ASVSJNSTKIZAAW-LJQANCHMSA-N 457.914 2.617 0 40 JFAB Cc1cc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)OCCO3)ccc1Br 15583345 BDKUAOOQZWCYCM-UHFFFAOYSA-N 455.330 2.836 0 40 JFAB CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CCN(CC)CC3)cc2c1 19527941 HIPOESHWYFBGQZ-QFIPXVFZSA-N 451.575 2.755 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2ccc(Cl)cc2)S(C)(=O)=O)cc1 19856288 HWFVHMSXANYDOL-UHFFFAOYSA-N 474.004 2.775 0 40 JFAB Cc1cc(Br)ccc1NC(=O)CN1CCN(CC(=O)N2C[C@H](C)C[C@@H](C)C2)CC1 23371121 SOFRLBYQMVDERV-IAGOWNOFSA-N 465.436 2.818 0 40 JFAB Cc1cc(=O)c(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)nn1-c1ccccc1Cl 23846628 XIBAEQYAVPCLIZ-UHFFFAOYSA-N 466.925 2.881 0 40 JFAB COc1ccc(OC)c(CN2CCN(C(=O)/C=C/c3cc(OC)c4c(c3)OCCO4)CC2)c1 30107440 VSOZOSMUQGWUAI-QPJJXVBHSA-N 454.523 2.841 0 40 JFAB COc1ccc(-c2cc(NC(=O)C3CCN(S(N)(=O)=O)CC3)ccc2OC(F)F)cc1 32804819 IANIOXRYEXYDQF-UHFFFAOYSA-N 455.483 2.818 0 40 JFAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)CN3C(=O)N[C@](C)(c4ccccc4)C3=O)cc2)C1 34858840 ARHOLYNFPHZWPK-FUMQJTLXSA-N 498.605 2.759 0 40 JFAB CCN1C(=O)/C(=C/c2cn(CC(=O)N3CCOCC3)c3ccc(Br)cc23)N(C)C1=S 39556299 BCEAZGVDZZTWOU-ZDLGFXPLSA-N 491.411 2.682 0 40 JFAB CCN1CCN(C(=O)c2nc(-c3cccc(OC)c3)cc3c2nc(C)n3[C@H]2CCS(=O)(=O)C2)CC1 41104870 PSSFXHJWISUNRQ-IBGZPJMESA-N 497.621 2.553 0 40 JFAB COc1cc2cc(CN(Cc3ccco3)Cc3nnnn3C[C@H]3CCCO3)c(=O)[nH]c2cc1OC 57640393 BZKJZOZXLQRTRG-LJQANCHMSA-N 480.525 2.506 0 40 JFAB CCc1ccc(NC(=O)Cn2cnc3nc(N4CCC(C(=O)NC5CC5)CC4)sc3c2=O)cc1 65101339 MOFCADUBCPOFPC-UHFFFAOYSA-N 480.594 2.549 0 40 JFAB C[C@H]1CN(Cc2ccccc2CNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)C[C@@H](C)O1 84706366 ZCBGBFVWZBPKDS-ILNIPMIGSA-N 460.644 2.638 0 40 JFAB C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN(Cc2cccs2)C[C@@H]2CCCO2)C1=O 96908360 MFTNZZOCCGSZIT-YADARESESA-N 470.595 2.704 0 40 JFAB CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O 222437236 CNSMCUADYPVKNE-IBGZPJMESA-N 475.611 2.713 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O 223998582 WNDOUWBLFFMUGT-QGZVFWFLSA-N 451.523 2.625 0 40 JFAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)NCc1nc(-c2cccc(Cl)c2)no1 224189958 OLOCFYFKNNENQZ-UHFFFAOYSA-N 478.958 2.898 0 40 JFAB COc1ccc(OC[C@H](C)NS(=O)(=O)c2nnc(NC(=O)c3ccccc3C)s2)cc1 224262569 JNYJXAIESXALIU-AWEZNQCLSA-N 462.553 2.853 0 40 JFAB C[C@H](Oc1cccc2ccccc12)C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 224468747 YKRNRHUFTULCCW-IBGZPJMESA-N 484.574 2.823 0 40 JFAB CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 225432473 IEPKXWTZLHSJHL-JOCHJYFZSA-N 459.612 2.829 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 225438486 WCQAPCRJWOIPCR-INIZCTEOSA-N 467.538 2.674 0 40 JFAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 225690823 VUTZLHYGQDMXGD-KRWDZBQOSA-N 489.569 2.550 0 40 JFAB COc1ccc(CCN2C(=O)[C@H](CCC(=O)NC[C@H]3CCCN4CCCC[C@@H]34)N=C2O)cc1OC 252550868 SZJRKITVRBMKNW-HKBOAZHASA-N 486.613 2.532 0 40 JFAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCc2ccncc2)cc1C 408553523 XCCQFPKTTLEBMS-UHFFFAOYSA-N 453.564 2.948 0 40 JFAB CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccccc4F)c(=O)n32)cc1OCC 408942310 XHWJSCJZXVXBES-WCCCRJGXSA-N 482.533 2.955 0 40 JFAB Cc1cc(OC[C@]2(CC(=O)N3CCOCC3)CN(C(=O)CC[C@H]3CCCO3)CCO2)ccc1Cl 585287562 YVNAVNFDKGATPL-NLFFAJNJSA-N 495.016 2.833 0 40 JFAB CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)Cn3nnc4ccccc43)CCO2)C1=O 643555835 DBMCKNRFYWOYMG-MHZLTWQESA-N 491.592 2.683 0 40 JFAB Cc1nc2ccccn2c1CN1CCO[C@@]2(CO[C@@H](C(=O)NCc3ccc(F)cc3F)C2)C1 2056226435 RJCMYHWWBASCCK-ZJSXRUAMSA-N 456.493 2.597 0 40 JFAB CSc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C(N)=O)CC2)c2ccc(C)cc2)cc1 785298 JIIXASLSXXJSQD-UHFFFAOYSA-N 461.609 2.636 0 40 JFAB COc1ccc(S(=O)(=O)N(Cc2cc3cc(OC)ccc3[nH]c2=O)C[C@@H]2CCCO2)cc1 918341 UXSIIOLBECHXFM-FQEVSTJZSA-N 458.536 2.915 0 40 JFAB COc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cccc(C(=O)O)c3)cc2)cc1 3298583 CWAGXDACWXJOBC-UHFFFAOYSA-N 462.505 2.995 0 40 JFAB CC(C)(C)NC(=O)CSc1nnc(-c2ccc(NS(C)(=O)=O)cc2)n1Cc1ccco1 6074367 ZCDPJKGEHLEDSJ-UHFFFAOYSA-N 463.585 2.965 0 40 JFAB CCC[C@@H](C(=O)NCCC(C)C)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(OC)cc1OC 6501183 UFJGFMNEFLNWLG-INIZCTEOSA-N 491.614 2.819 0 40 JFAB O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(COc2ccccc2)o1 8727439 SVNPLZNZMHTZDK-UHFFFAOYSA-N 456.520 2.810 0 40 JFAB C[C@@H](CC(=O)OCC(=O)NCCNC(=O)COC(=O)C[C@H](C)c1ccccc1)c1ccccc1 8753848 SQRRGRHWEJJUIF-PMACEKPBSA-N 468.550 2.693 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1nn(-c2ccccc2)ccc1=O 9130768 YDIJIHLWJXAAHV-UHFFFAOYSA-N 453.505 2.742 0 40 JFAB O=C1CN(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(CCc2ccccc2)C3=O)c2ccccc2N1 9283817 FKSJWUDMIYMDRN-UHFFFAOYSA-N 483.480 2.667 0 40 JFAB CCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)Nc1nncs1 9289758 SVSJQKLFZQINSU-UHFFFAOYSA-N 482.389 2.573 0 40 JFAB CCOc1ccc(N2CCCn3c2nc2c3c(=O)n(CC(=O)OCc3ccccc3)c(=O)n2C)cc1 9297301 MBPUJPQLUBURKA-UHFFFAOYSA-N 489.532 2.581 0 40 JFAB COc1ccc(CC(=O)N2CCCSc3ccccc32)cc1S(=O)(=O)N1CCOCC1 9464018 IQTHTTZHFDLEBG-UHFFFAOYSA-N 462.593 2.788 0 40 JFAB CCOc1ccccc1-n1nnnc1SCC(=O)Nc1ccc(S(=O)(=O)N(CC)CC)cc1 9507520 UITJCQAYAQVSCN-UHFFFAOYSA-N 490.611 2.822 0 40 JFAB Cc1ccc(C)c(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)c1 9519741 IUZSRLLFUGXXGU-UHFFFAOYSA-N 469.563 2.529 0 40 JFAB COC(=O)CCC(=O)Nc1cc(S(=O)(=O)Nc2ccc(OC)cc2)ccc1N1CCCC1 9661854 QQAOHBISDBDSAP-UHFFFAOYSA-N 461.540 2.988 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)Cc1nn(C)c(=O)c2ccccc12 9703758 UHWMHGBMOYVAGG-UHFFFAOYSA-N 484.578 2.688 0 40 JFAB Cc1cc(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)NCc2ccccc2)ccc1F 9748055 CWIVKFJOCXUEOL-LJQANCHMSA-N 461.559 2.500 0 40 JFAB O=C(Oc1coc(CSc2ncccn2)cc1=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 9829304 GVACLVFDIXNKMD-UHFFFAOYSA-N 473.532 2.726 0 40 JFAB CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Cl)c1OCC(=O)Nc1ccccc1OC 10130639 ZUGVQXPVWSGRJW-UHFFFAOYSA-N 473.869 2.514 0 40 JFAB O=C(CSc1nc(=O)n(C[C@@H]2CCCO2)c2c1CCCC2)N1CCN(c2ccccc2)CC1 10255495 QXANOBVYLOPYJM-FQEVSTJZSA-N 468.623 2.742 0 40 JFAB Cc1cc(C)cc(OCC(=O)O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c1 10317971 LVPZYFRDZCNPPS-KRWDZBQOSA-N 484.534 2.843 0 40 JFAB COc1ccccc1Nc1nc(N)nc(COC(=O)[C@@H]2CCCN(C(=O)c3ccc(F)cc3)C2)n1 11064318 XUPSSUXYWFJUNK-MRXNPFEDSA-N 480.500 2.941 0 40 JFAB O=C(COc1ccccc1F)NCCn1ncc2c(=O)n(Cc3cccc(Cl)c3)cnc21 12071457 LWEXBOOJZNCARC-UHFFFAOYSA-N 455.877 2.629 0 40 JFAB COc1ccc(CNC(=O)[C@@H](C)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2C)cc1 12472519 BKMKHRYFERGZEE-OAHLLOKOSA-N 481.578 2.801 0 40 JFAB O=C(Nc1ccc(CNC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1)c1ccco1 13049007 IYAMRCYFPOTXKI-UHFFFAOYSA-N 486.525 2.887 0 40 JFAB O=C(NCC1(N2CCCCC2)CCCCC1)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21 14230735 NNXZRWKTUDPGBD-FQEVSTJZSA-N 458.628 2.905 0 40 JFAB 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O=C(O)Cn1cc([C@@H](C(=O)O)N2CCN(Cc3ccccn3)CC2)c2cc(Br)ccc21 36366497 DTBNBFDQJQBAIH-NRFANRHFSA-N 487.354 2.827 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1NC(=O)c1cccc(-n2cccc2)c1 36385378 YAZUVPKBWCHJBO-UHFFFAOYSA-N 454.552 2.674 0 40 JFAB O=C(c1ccc(N2CCc3ccccc3C2)cc1)N1CCN(S(=O)(=O)c2cccnc2)CC1 58113789 QEZQPJJGLUMSNP-UHFFFAOYSA-N 462.575 2.791 0 40 JFAB COc1ccc(CCC(=O)N2CCN(C(=O)c3nnn4c3CO[C@H](c3ccc(C)cc3)C4)CC2)cc1 97943633 AVPZJWZJRIYMDN-DEOSSOPVSA-N 489.576 2.784 0 40 JFAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 222450721 IEQXEOGHEIKCGG-NRFANRHFSA-N 485.606 2.862 0 40 JFAB Cc1cc(C)c(N(CC(=O)NCc2cccc(CN3CCOCC3)c2)S(C)(=O)=O)c(C)c1 224735619 WHWWXICCLKQMBG-UHFFFAOYSA-N 459.612 2.526 0 40 JFAB CCCn1c(=O)sc2cc(S(=O)(=O)Nc3cc(C(=O)OC)cc(C(=O)OC)c3)ccc21 225730716 UDVMTCLVECQSGV-UHFFFAOYSA-N 464.521 2.847 0 40 JFAB Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)N[C@@H](C)C(=O)O)S3)[C@@H](c3ccc(O)cc3)C2)cc1 252494747 ODNWPTRWKQYMAO-KPOBHBOGSA-N 480.546 2.829 0 40 JFAB 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2.777 0 40 JFAB Nn1c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)nnc1-c1cccs1 3431772 MKQPABPQUWPANB-UHFFFAOYSA-N 478.625 2.626 0 40 JFAB CC1CCC2(CC1)NC(=O)N(NC(=O)CSc1nnc(COc3ccc(Cl)cc3)n1C)C2=O 3503853 LVARMHDJXDFWHL-UHFFFAOYSA-N 492.989 2.672 0 40 JFAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CC[C@@]3(O)CCCC[C@H]3C2)cc1 4295799 OKWKOOCCWHZTRK-OPHFCASCSA-N 472.607 2.738 0 40 JFAB CCOC(=O)c1[nH]c(Cc2[nH]c(C(=O)OCC)c(C)c2CC(=O)OC)c(CCC(=O)OC)c1C 6547840 XPQJPDWVLSKXFI-UHFFFAOYSA-N 476.526 2.725 0 40 JFAB Cc1cccc(C(=O)N[C@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3-c2ccc(Cl)cc2)c1 8445409 DIWMHGJNPJJHAC-FQEVSTJZSA-N 478.814 2.627 0 40 JFAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CC(=O)N1CCC(Cc2ccccc2)CC1 8709254 LKVIXCANYXJUSH-QHCPKHFHSA-N 472.655 2.773 0 40 JFAB Cc1nn(CC(=O)N(Cc2ccco2)C2=CCCCC2)c(C)c1S(=O)(=O)N1CCOCC1 8745486 YWNRIVGPIPWSGA-UHFFFAOYSA-N 462.572 2.601 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)CSc1nc2ccccc2o1 8825071 KQWLPAJOUWJBQY-UHFFFAOYSA-N 463.537 2.661 0 40 JFAB 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CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O 222975157 UMBHVMZTQQFVDW-SFHVURJKSA-N 489.594 2.515 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 223075800 LMBMFUYJERONBE-LJQANCHMSA-N 466.003 2.968 0 40 JFAB CS(=O)(=O)N(CCCC(=O)NCc1ccc(CN2CCCC2=O)cc1)c1ccccc1F 223340376 QWRNHDZUNDEABJ-UHFFFAOYSA-N 461.559 2.811 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 223390180 QWUQDTLQQVFKHK-FQEVSTJZSA-N 496.029 2.976 0 40 JFAB COc1ccc(-c2nnc(NC(=O)CN(c3ccc(F)cc3F)S(C)(=O)=O)s2)cc1 223492045 IOTGFNFKOLQWNT-UHFFFAOYSA-N 454.480 2.897 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 224043677 LOJRZRXOFFWQBI-LJQANCHMSA-N 475.611 2.649 0 40 JFAB CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 224055873 POMKGSLUJPUXAS-NRFANRHFSA-N 485.606 2.597 0 40 JFAB COc1ccc(N([C@@H](C)C(=O)NCc2ccc(CN3CCOCC3)cc2)S(C)(=O)=O)cc1Cl 224560772 IDWKRICXOVVMRV-KRWDZBQOSA-N 496.029 2.652 0 40 JFAB CC[C@H](C(=O)Nc1nnc(SCC(=O)OC)s1)N(c1cc(Cl)ccc1C)S(C)(=O)=O 225166944 OKKDSRUHEDJYSD-GFCCVEGCSA-N 493.032 2.948 0 40 JFAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225371955 QNLUATUXUOKLTI-YHDSQAASSA-N 469.582 2.668 0 40 JFAB C[C@@H]1CCCN([C@@H](c2cc3cc4c(cc3nc2O)OCCO4)c2nnnn2C[C@H]2CCCO2)C1 253499991 MBAZTGAUPXLYDG-JLDZCNIISA-N 466.542 2.698 0 40 JFAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2C[C@H]2CCCO2)N1CCCN1CCOCC1 260926905 WWNPZXYZNBTLPS-PTUXOGIPSA-N 455.628 2.757 0 40 JFAB CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(F)c(F)c1 408694427 GSMNDPKFIHYVEE-UHFFFAOYSA-N 487.550 2.544 0 40 JFAB COC(=O)COc1c(I)cc(/C=C2\SC(=O)N(C)C2=O)cc1OC 408813319 PGRBVPLUNGUUJU-WDZFZDKYSA-N 463.249 2.518 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3cccc(C(=O)O)c3)c(=O)n2[C@H]1c1ccccc1 408884789 VUIXLPVSIKSGFE-LVSKKATPSA-N 463.515 2.518 0 40 JFAB CC[C@@H](C)NS(=O)(=O)c1ccc(OCC(=O)NCCc2ccc(OC)c(OC)c2)cc1 409198126 XSNSPVITTXPEHA-MRXNPFEDSA-N 450.557 2.518 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCOCC4)o3)c(=O)n2[C@@H]1c1ccc(C)cc1 575443466 FWCGQLJVKHKRNN-HVQRGMKJSA-N 493.585 2.536 0 40 JFAB CC(C)COc1ccc(C(=O)N2CCC3(CCCCOCCNC(=O)[C@H](C)NC3=O)CC2)cc1 643564217 ZFSAKJNQDKACOC-FQEVSTJZSA-N 473.614 2.765 0 40 JFAB Cc1c(NC(=O)Cn2cnc3c(=O)n(C)c(=O)n(C)c32)cccc1-c1nc2cc(Cl)ccc2o1 679455 WXTNWRRZZHTAIL-UHFFFAOYSA-N 478.896 2.842 0 40 JFAB CCOC(=O)[C@H](NC(=O)CCC(=O)Nc1ccc(Br)cc1)[C@@H](O)c1ccccc1 2105388 UMJJJTWEYFSLEN-UXHICEINSA-N 463.328 2.949 0 40 JFAB biogenic O=C(COc1cccc2c1CCN(Cc1ccc(Br)cc1)C2=O)N1CCOCC1 2716207 PEOJDOSJXWEPNF-UHFFFAOYSA-N 459.340 2.885 0 40 JFAB COc1ccccc1N1CCN(C(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)CC1 3175744 RBVATIRZMJAGMJ-FQEVSTJZSA-N 463.987 2.851 0 40 JFAB Cn1c(N)c(C(=O)CSc2nnc(-c3sc4ccccc4c3Cl)o2)c(=O)n(C)c1=O 3528768 ULCZIWKPQAJOHA-UHFFFAOYSA-N 463.928 2.559 0 40 JFAB COc1ccc(S(=O)(=O)N(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)C[C@@H]2CCCO2)cc1 6239908 QHOBBWPOPIWTKY-IBGZPJMESA-N 486.546 2.678 0 40 JFAB CCOC(=O)CCS(=O)(=O)c1ccc(Cc2ccc(S(=O)(=O)CCC(=O)OCC)cc2)cc1 6546114 QFJILUFQJRDCDQ-UHFFFAOYSA-N 496.603 2.731 0 40 JFAB CCOc1ccc(C(=O)NCCS(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1OCC 8611180 RQEWGFAFTQFGNA-UHFFFAOYSA-N 479.574 2.505 0 40 JFAB CC(=O)c1ccc(OC[C@@H](O)CN2C(=O)N[C@@](C)(c3ccccc3Br)C2=O)cc1 8724104 SDIJCIPAHPPKHT-BTYIYWSLSA-N 461.312 2.859 0 40 JFAB O=C(Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2)c1ccccc1S(=O)(=O)C(F)F 8910332 MXDWWGMHHLMCIG-UHFFFAOYSA-N 485.465 2.688 0 40 JFAB O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 9058058 ACCIJGJKFSRKQB-UHFFFAOYSA-N 452.451 2.540 0 40 JFAB COc1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@H]2C(=O)c2cccs2)c(OC)c1OC 9129937 WJAJGFVFAHBDFN-VBHSOAQHSA-N 460.430 2.878 0 40 JFAB O=C(O)CC[C@H]1N[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]12 9451498 CWARPMJJSVMONJ-NZQNYPKQSA-N 488.327 2.779 0 40 JFAB Cc1cc(I)ccc1NC(=O)CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O 9562182 CKXAOHBSFNRYGT-HXUWFJFHSA-N 475.286 2.932 0 40 JFAB O=C(Nc1ccc2c(c1)OCO2)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1 9615575 MOYDUEFLDHEHEP-UHFFFAOYSA-N 473.551 2.679 0 40 JFAB CCc1cccc2c(C(=O)COC(=O)c3ccc(OC)c(S(=O)(=O)N4CCOCC4)c3)c[nH]c12 10473836 DEUAFRAQXVREME-UHFFFAOYSA-N 486.546 2.800 0 40 JFAB COc1ccc(C)cc1N(CC(=O)NC1CCCC1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1 12480776 XZSXEIKZTNGLPZ-UHFFFAOYSA-N 466.517 2.888 0 40 JFAB CC(C)NC(=O)NC(=O)[C@@H](C)OC(=O)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O 12521533 AJNGNHZGXNOXFO-GFCCVEGCSA-N 484.962 2.601 0 40 JFAB NS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)Nc2ccc(OC(F)F)c(Cl)c2)c1 12609034 DBGZPNGINYKHPI-UHFFFAOYSA-N 461.874 2.678 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)COc2cccc(C)c2)c1 13042301 OCGLWZXOJYCKPD-UHFFFAOYSA-N 474.627 2.795 0 40 JFAB C[C@@H]1CCN(C(=O)CN2CCN(S(=O)(=O)c3cccs3)CC2)c2ccccc2S1 13101455 DBOZVCKXMFBNEQ-MRXNPFEDSA-N 451.639 2.972 0 40 JFAB CCn1cc(C(=O)N[C@@H](CCSC)C(=O)NCCc2ccco2)c(=O)c2cc3c(cc21)OCO3 13629066 XFKVKGLGQCLATE-SFHVURJKSA-N 485.562 2.554 0 40 JFAB Cc1nn(-c2ccccc2)c(C)c1CNC(=O)c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1 14066430 UUOIVICNNJXZSY-NRFANRHFSA-N 468.579 2.876 0 40 JFAB COc1ccc(Cc2nn3c(=S)n(CC(=O)Nc4ccc(C)cc4C)nc3[nH]c2=O)cc1 16778145 QLGUKKUUGRVHLR-UHFFFAOYSA-N 450.524 2.804 0 40 JFAB COc1ccc(C(=O)O[C@H](C(=O)N2CCCC2)c2ccccc2)cc1S(=O)(=O)NC(C)C 17743020 WFEKJHXFJRFONZ-NRFANRHFSA-N 460.552 2.902 0 40 JFAB C[C@H](OC(=O)c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1)C(=O)Nc1ccccc1Cl 18445041 JDOUDFUTWXUPQC-GOEBONIOSA-N 466.943 2.981 0 40 JFAB Nc1nc(N2CCOCC2)nc2c1[C@H](C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)CC(=O)N2 19974081 VVJITEIVIIYPTC-SNVBAGLBSA-N 470.839 2.632 0 40 JFAB CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)NC1CCCCC1 20416228 BKQFARZNPMUCRI-UHFFFAOYSA-N 469.608 2.944 0 40 JFAB O=C(CSc1nc2nccnc2c(=O)n1Cc1ccc2c(c1)OCO2)Nc1ccc(F)cc1 20486891 MOEZIAKJULAEJQ-UHFFFAOYSA-N 465.466 2.833 0 40 JFAB O=S(=O)(NCc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(Br)cc1 20768573 USTSPGHVMVGHQL-UHFFFAOYSA-N 459.387 2.712 0 40 JFAB CC(C)c1ccccc1N(CC(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1)S(C)(=O)=O 22427711 LNWZJTJTSYLRLU-INIZCTEOSA-N 452.598 2.857 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)N[C@H](C)C(=O)NCc2ccc(OCC(F)(F)F)cc2)cc1 24759656 UEVVFQDQFQYQFL-CYBMUJFWSA-N 473.473 2.569 0 40 JFAB O=C(Cn1nc2c(-c3nc(-c4ccccc4)no3)cccn2c1=O)N1CCN(c2ccc(F)cc2)CC1 33301229 RSCMZZDSMNDFAT-UHFFFAOYSA-N 499.506 2.701 0 40 JFAB COc1cccc(Cn2c(=O)c3sccc3n(CC(=O)NCc3cccc(OC)c3OC)c2=O)c1 67694928 VQOBNVJCIRZPPP-UHFFFAOYSA-N 495.557 2.615 0 40 JFAB Cc1ncsc1CN1C(=O)CO[C@H](c2ccc(NC(=O)COc3ccccc3)cc2)[C@H]1CO 72321206 BXSKPHNRUZXSLX-HYBUGGRVSA-N 467.547 2.930 0 40 JFAB biogenic,in-vitro O=c1[nH]c(CN2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)nc2sc3c(c12)CCC3 89774675 JZDVPLKMZFWWJW-UHFFFAOYSA-N 465.000 2.633 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(C(=O)O)cc3)c(=O)n2[C@H]1c1ccccc1 103602299 FEHNMWRYEPAUBF-LVSKKATPSA-N 463.515 2.518 0 40 JFAB O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2nc(C(F)(F)F)nc2C1 168317859 XJGXCBHXFWBOTN-UHFFFAOYSA-N 472.402 2.919 0 40 JFAB C[C@@H](NC(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O)c1ccc2c(c1)OCCO2 222692070 KWQKEPFRUFCSSP-OAHLLOKOSA-N 462.524 2.610 0 40 JFAB CC[C@@H](NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1)c1ccc(S(C)(=O)=O)cc1 222976407 NRQCOBADDQPXAL-HXUWFJFHSA-N 462.593 2.819 0 40 JFAB CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 223698499 QYRYQTMKRHIJAS-FQEVSTJZSA-N 485.606 2.596 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 224257855 IUAGOPMGAZVCIG-QFIPXVFZSA-N 459.612 2.867 0 40 JFAB Cc1cccc(CS(=O)(=O)N2CCC(C(=O)NCc3ccc(CN4CCOCC4)cc3)CC2)c1 224569943 JVOWSACRVLRTTI-UHFFFAOYSA-N 485.650 2.685 0 40 JFAB Cc1ccc2c(c1)O[C@H](C(=O)NCc1cccc(CN3CCCCC3)c1)CN2S(C)(=O)=O 224683885 HWDWMVDWRAUKSC-QHCPKHFHSA-N 457.596 2.824 0 40 JFAB Cn1c(=O)sc2cc(NC(=O)CN(c3ccc(Br)cc3)S(C)(=O)=O)ccc21 225028618 ICVPRCCGFUZDNO-UHFFFAOYSA-N 470.370 2.767 0 40 JFAB CC[C@H](C)[C@H](NC(=O)c1ccccc1)C(=O)NCc1ccccc1OCC(=O)NC[C@H]1CCCO1 245224854 GOIOYGULAJNGBM-SWHJIRTISA-N 481.593 2.822 0 40 JFAB CC(C)(C)NC(=O)[C@@H]1N(c2ccccc2)C(=O)[C@H]2[C@H](C(=O)NCc3cccs3)[C@H]3C=C[C@]21O3 245230655 WBERAOVVTLXGMQ-FJFBRFEOSA-N 465.575 2.634 0 40 JFAB C[C@@H]1C(=O)C[C@H](c2ccco2)N2C(=O)[C@@H]3[C@H](C(=O)NCCc4c[nH]c5ccccc45)[C@@H]4C=C[C@@]3(O4)[C@@H]12 257361229 NQFKVZDAVZCBDX-AKVKOFGSSA-N 485.540 2.920 0 40 JFAB Cc1cc(C)cc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(Br)cc3)C2)c1 408661440 VVTVVGJCIWESEZ-INIZCTEOSA-N 488.338 2.741 0 40 JFAB CCc1noc(C)c1C(=O)N1CCCCNC(=O)c2cc(Cl)ccc2OC[C@@H](C)NC(=O)C1 643559081 LBSXFJCBQWASHE-CQSZACIVSA-N 476.961 2.748 0 40 JFAB COc1ccccc1S(=O)(=O)N[C@@H]1CO[C@@]2(CCCN(c3ncnc4ccsc34)C2)C1 2056226387 QFZLYFTUWGLCFE-BTYIYWSLSA-N 460.581 2.806 0 40 JFAB O=C(CSc1nnc(COc2cccc3cccnc23)o1)N1CCN(C(=O)c2ccco2)CC1 1223339 LGTIOEMJQRTMER-UHFFFAOYSA-N 479.518 2.867 0 40 JFAB COc1cccc(-n2c(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)nc3ccccc3c2=O)c1 2635283 DVGMBUWOKUVVSO-UHFFFAOYSA-N 496.570 2.773 0 40 JFAB O=C(NC[C@H]1COc2ccccc2O1)C(=O)c1cn(CC(=O)N2CCCCC2)c2ccccc12 3015508 QRSGFMNMVNPAET-SFHVURJKSA-N 461.518 2.793 0 40 JFAB CC(C)(C)NC(=O)NC(=O)CSc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12 3307526 AJNSATNXALMHHZ-UHFFFAOYSA-N 450.524 2.750 0 40 JFAB Cn1nc(C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c2ccccc2c1=O 3393953 ZDLODKNFSJJNDR-UHFFFAOYSA-N 490.438 2.584 0 40 JFAB O=C1N[C@](NS(=O)(=O)c2ccc(Cl)cc2)(C(F)(F)F)C(=O)N1c1ccccc1F 3626790 OEYRFUAXTIFXIJ-OAHLLOKOSA-N 451.785 2.772 0 40 JFAB COc1cc2nc(SCC(N)=O)n3nc(CCn4c(C)nc5ccccc54)nc3c2cc1OC 4019787 KTAIGLOOZXDZAA-UHFFFAOYSA-N 477.550 2.773 0 40 JFAB COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNC(=O)N3CCOCC3)nc(C)n2)cc1OC 8635866 KDTTXVVISLJZPN-TYPHKJRUSA-N 481.597 2.689 0 40 JFAB biogenic,in-vitro C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)OCc4ccccn4)cn1c23 9285800 KOXSDLXDBHYENW-HNNXBMFYSA-N 452.486 2.598 0 40 JFAB COc1cc(NC(=O)C2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc(OC)c1 9409881 RNFKPCBMCNPOKN-UHFFFAOYSA-N 461.540 2.702 0 40 JFAB CN(CC(=O)N[C@H]1CCS(=O)(=O)C1)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 9468058 UCWABXDWDVCLKR-FQEVSTJZSA-N 472.998 2.928 0 40 JFAB Cc1c(-c2ccccc2)sc2ncn(CC(=O)N(C3CC3)[C@H]3CCS(=O)(=O)C3)c(=O)c12 9666878 XVMNOYAXXIYGNI-KRWDZBQOSA-N 457.577 2.612 0 40 JFAB CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1OS(=O)(=O)c1cc(C)ccc1OC 9761617 INRATQYKMJSOFZ-UHFFFAOYSA-N 458.492 2.802 0 40 JFAB COc1ccc(S(=O)(=O)c2cnc3cc(OC)c(OC)cc3c2N2CCN(C)CC2)cc1 9971196 HBLKISTXQBJPBH-UHFFFAOYSA-N 457.552 2.845 0 40 JFAB O=C(Nc1ccccc1)C1CCN(C(=O)c2cccc(S(=O)(=O)NC[C@H]3CCCO3)c2)CC1 10217881 PYPYOVRFIGORFP-OAQYLSRUSA-N 471.579 2.635 0 40 JFAB Cc1cc(NC(=O)CNc2cc(S(=O)(=O)N3CCOCC3)ccc2Oc2ccccc2)no1 12586244 PXRMOFRJWJTXNN-UHFFFAOYSA-N 472.523 2.847 0 40 JFAB O=C(NC1CCCC1)C(=O)N(c1ccccc1F)[C@H](C(=O)NC[C@@H]1CCCO1)c1ccco1 12640898 WVGLQOXBIPGWJD-UWJYYQICSA-N 457.502 2.847 0 40 JFAB CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)c1C 12810645 LRHWBIOPDRJIHJ-UHFFFAOYSA-N 470.931 2.752 0 40 JFAB C[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2ccccc2C(=O)NCc2ccco2)C1=O 12945024 PGXCUJODNOTJQF-XMMPIXPASA-N 464.453 2.754 0 40 JFAB COc1ccc(CC[C@]2(C)NC(=O)N(CC(=O)NC(=O)Nc3ccc(C)cc3C)C2=O)cc1 13016501 FIYUVOLHSNQVMT-DEOSSOPVSA-N 452.511 2.903 0 40 JFAB Cc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(N2C(=O)c4ccccc4C2=O)C3=O)c(C(=O)O)c1 13549538 REEAMWQWMGXJHE-UHFFFAOYSA-N 469.409 2.753 0 40 JFAB COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2CCO[C@@H]3c2ccc(OC)c(O)c2)cc1 13572813 CHLUGNLNUWEXPS-HSZRJFAPSA-N 463.490 2.548 0 40 JFAB COc1ccc(-c2nnc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4ccccc4)C3)o2)cc1OC 14018559 TWFXSYIIPIFKSR-INIZCTEOSA-N 472.523 2.793 0 40 JFAB O=C(COc1cccc(C(F)(F)F)c1)NCCNC(=O)c1nc(-c2ccc(F)cc2)no1 15081430 LHTQWYHLCQGRSB-UHFFFAOYSA-N 452.364 2.820 0 40 JFAB CCC(=O)c1ccc(OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)cc1 15181337 AAPJEXJRQMKVSA-UHFFFAOYSA-N 466.943 2.971 0 40 JFAB O=C(CCCc1nc(-c2ccccc2)no1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 17847107 KNKSNKHEGUXDME-UHFFFAOYSA-N 454.552 2.734 0 40 JFAB CCN(CC(=O)N[C@H](C)c1ccc(OC)c(OC)c1)S(=O)(=O)c1cc(C)ccc1OC 20014773 PLXUJXRYKMXLAM-MRXNPFEDSA-N 450.557 2.909 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc(OC)c(OC)c3)C2)cc1C 20016787 PWCBTLMPCUFPPX-SFHVURJKSA-N 462.568 2.738 0 40 JFAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@H]1c1ccco1 20637019 BZFXDBZSDIYUIR-MSOLQXFVSA-N 464.444 2.827 0 40 JFAB O=S(=O)(c1ccc(N2CCN(Cc3cccc4ccccc34)CC2)nc1)N1CCOCC1 21390883 XSIFBOXAXKQSTG-UHFFFAOYSA-N 452.580 2.578 0 40 JFAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)N[C@H](c3ccc(Cl)cc3)c3nccn3C)C2=O)cc1 21601000 NISVZLFPEQUSLE-HYBUGGRVSA-N 481.940 2.755 0 40 JFAB COC(=O)c1cccc(CN2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)c1 23818871 SHWXIWKOIJOWSJ-UHFFFAOYSA-N 453.358 2.742 0 40 JFAB NC(=O)c1cc(NC(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc(F)cc2)ccc1F 33065665 BLYQSSICKVNRRY-OAQYLSRUSA-N 471.485 2.818 0 40 JFAB CCN(Cc1ccc2c(c1)OCCO2)C(=O)c1ccc(Cl)c(S(=O)(=O)N(C)OC)c1 39980552 AWRVUCDTWQLMHM-UHFFFAOYSA-N 454.932 2.955 0 40 JFAB CC(C)Cn1c(CCC(N)=O)nn(CN2CCC[C@@H](C(=O)Nc3ccc(Cl)cn3)C2)c1=S 40149219 MDJYYLGIYDJELC-OAHLLOKOSA-N 480.038 2.845 0 40 JFAB CCCCN(C(=O)CNC(C)(C)c1ccc(Br)cc1)c1c(N)n(CCC)c(=O)[nH]c1=O 40149542 LIKBJKKCNZOOAI-UHFFFAOYSA-N 494.434 2.949 0 40 JFAB CC(=O)N1CCN(c2cc(-c3noc([C@@H]4CCCN4Cc4ccc(C(=O)O)cc4)n3)ccn2)CC1 49590612 YDOJUTYFMOVBIK-NRFANRHFSA-N 476.537 2.835 0 40 JFAB biogenic,in-vitro CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(O)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC 59418393 UHFZKKVMWALTGD-ZRELAVNMSA-N 480.542 2.521 0 40 JFAB CCOc1ccccc1[C@H]1NC(=O)NC(CN2CCN(c3ccc(C(C)=O)cc3)CC2)=C1C(=O)OC 67689722 XYEQTFIWJLKPAA-RUZDIDTESA-N 492.576 2.891 0 40 JFAB COC(=O)[C@@H]1[C@@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3cc(Cl)cc(Cl)c3O)c(=O)n12 100146502 LFMORCUBRZHHQC-DJMJMXQPSA-N 491.352 2.871 0 40 JFAB CSCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O[C@H]1CC(=O)NC1=O 100497648 NEDBDIVFRQKONM-UXHICEINSA-N 468.531 2.605 0 40 JFAB CC1(C)[C@@H]2CC[C@]1(CS(=O)(=O)Nc1ccc(S(=O)(=O)N3CCCCC3)cc1)C(=O)C2 100920852 QACGXULMLWGFAZ-IERDGZPVSA-N 454.614 2.998 0 40 JFAB CC(C)(C)OC(=O)[C@H]1[C@@H](c2ccccc2)[C@@H](C(=O)OC(C)(C)C)[C@](C)(O)C[C@@]12NNC(=S)N2 105106653 JLEORZPEHVPALO-YSWUJHBYSA-N 477.627 2.519 0 40 JFAB CCOC(=O)c1cc2c(Br)cn(C)c(=O)c2n1S(=O)(=O)c1ccc(C)cc1 145399766 SLMBYXJHPNBAFG-UHFFFAOYSA-N 453.314 2.825 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 222469152 UMFHHBYDIUENPE-OAHLLOKOSA-N 469.966 2.717 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 223431386 DUBVBWZELOSTEH-FQEVSTJZSA-N 482.002 2.668 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 224336344 DSDKPGLXGLRASV-NRFANRHFSA-N 495.045 2.896 0 40 JFAB COc1ccc(S(=O)(=O)NC[C@H]2COc3ccccc3O2)cc1C(=O)N1CCC(C)CC1 225257499 ONTDZKBDLSNDGP-KRWDZBQOSA-N 460.552 2.686 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 225478743 UNLDPQGLDVPUSH-INIZCTEOSA-N 496.427 2.687 0 40 JFAB O=C(Cn1ccc(=O)c2ccc(Br)cc21)N1CCN(Cc2ccc3c(c2)OCO3)CC1 225741622 MMLAOTQPYQNXSJ-UHFFFAOYSA-N 484.350 2.837 0 40 JFAB O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1C[C@H]1CCCO1)N1CCc2ccccc21)OCCO3 229904969 KOLPYRUOCBEJDL-KOSHJBKYSA-N 486.532 2.617 0 40 JFAB COC(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(F)ccc3OC)C2)cc1 408713732 QVPJWLUUIGADDT-HNNXBMFYSA-N 450.488 2.660 0 40 JFAB CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccccc4O)c(=O)n32)cc1OCC 408932468 CFFHLPIIKQGOLH-WCCCRJGXSA-N 480.542 2.521 0 40 JFAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O 409148238 YPQVBWIRRLCFEE-OAHLLOKOSA-N 463.556 2.637 0 40 JFAB COc1cc(CN2CC[C@@](O)(CN3CCN(c4ccccc4)CC3)C2)ccc1OCCCN(C)C 585273076 OZCXZPUDDQKBRG-MUUNZHRXSA-N 482.669 2.785 0 40 JFAB Cc1ccc(Cl)c(OC[C@@]2(O)CN(CC3(O)CCN(c4cccc(F)c4)CC3)CC[C@@H]2O)c1 585283547 RUMGDVAGPVHLOZ-ZCYQVOJMSA-N 478.992 2.996 0 40 JFAB COC(=O)C[C@H](c1ccc(OCc2nccn2C)cc1)c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O 604418610 GRMXYBUEDDOQLU-OAQYLSRUSA-N 491.548 2.836 0 40 JFAB CC(=O)N1CCCN(C)CCN(C(=O)CCc2ccc3c(c2)n(C)c(=O)n3C)Cc2ccccc21 643554430 SPUUYPQRQOGEME-UHFFFAOYSA-N 477.609 2.527 0 40 JFAB CCCNC(=O)CSc1nc(O)c2cnn(CCOC(=O)c3ccc4c(C(C)=O)c[nH]c4c3)c2n1 2298229778 UUUJTERRQRIQFI-UHFFFAOYSA-N 496.549 2.691 0 40 JFAB CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)[C@H]12 1190355 DIPYURAAKXFSKI-CUYVQJCZSA-N 473.787 2.624 0 40 JFAB Cc1ccc(-n2c(SCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)nnc2-c2ccccc2)cc1C 3232770 BWLXKKIBLFLFOV-UHFFFAOYSA-N 476.562 2.506 0 40 JFAB COc1ccc(NC(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NC(=O)c4cnccn4)c(=O)n2C3)cc1 4259063 OKLPQFWXGADNNX-JKSUJKDBSA-N 460.494 2.550 0 40 JFAB biogenic,in-vitro COc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)Cc3nnnn3C[C@@H]3CCCO3)cc2c1 8617127 VCGLWHOZWVVEMQ-QFIPXVFZSA-N 460.538 2.905 0 40 JFAB COc1ccc2cc([C@@H](c3nnnn3CCc3ccccc3)N3CCC(O)CC3)c(O)nc2c1 8666911 ANNBSFWLDYRPAN-QHCPKHFHSA-N 460.538 2.724 0 40 JFAB CC[C@H](C)[C@@H](NC(=O)c1ccccc1NC(=O)c1ccc(OC)cc1)C(=O)N1CCOCC1 9090557 OOBDOCJXGOAKIY-HTAPYJJXSA-N 453.539 2.951 0 40 JFAB COc1ccc(NC(=O)[C@H]2CC(=O)N(c3ccccc3)C(=O)N2NC(=O)c2ccncc2)cc1 9428653 HUCCTFODWZYTSO-HXUWFJFHSA-N 459.462 2.601 0 40 JFAB CN(Cc1ccccc1N1CCCC1)C(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1 9467884 PITDUKAODRBFDQ-UHFFFAOYSA-N 465.583 2.813 0 40 JFAB C[C@@H](Sc1ccc(S(=O)(=O)N2CCCCCC2)cn1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 9607940 WULGFXLUSUXSSG-CQSZACIVSA-N 475.596 2.935 0 40 JFAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCc1cccnc1)c1cccc(F)c1 9667731 WWOBNZIWUWDIEP-UHFFFAOYSA-N 456.499 2.555 0 40 JFAB C[C@@H](NC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc12)C12CC3CC(CC(C3)C1)C2 9670238 VWLQDATVRNUGFA-KRGUIMPISA-N 499.633 2.884 0 40 JFAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc4c(c3)C(=O)N(C)C4=O)cc2)C1 9781681 QVDLTVMFDMVFKG-GJZGRUSLSA-N 455.536 2.831 0 40 JFAB COc1ccccc1CNC(=O)[C@@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)C(=O)O 9973664 SBVUKBAALQBTPD-VXKWHMMOSA-N 477.469 2.847 0 40 JFAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)NCCCOC3CCCCC3)CC2)cc1 10083613 ZRQUDZBPHSIXIB-UHFFFAOYSA-N 451.589 2.645 0 40 JFAB CCc1sc(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1C 10666948 QAFVHBIYMUNKDE-UHFFFAOYSA-N 471.000 2.962 0 40 JFAB COC(=O)c1ccc2c(=O)n(CCC(=O)N3CCN(c4ccccc4F)CC3)c(=S)[nH]c2c1 12415885 CCNTUDIHVXIAPX-UHFFFAOYSA-N 470.526 2.724 0 40 JFAB CCCn1c(C)cc(C(=O)COC(=O)[C@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@H](C)O)c1C 12622042 FNMJMLXEJVQQKV-MGPUTAFESA-N 470.975 2.622 0 40 JFAB C[C@@H](Sc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1)C(=O)Nc1ccc(Br)cc1 12632805 VYQAJRZXSCHSJA-CQSZACIVSA-N 499.456 2.900 0 40 JFAB O=C(CNc1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 12634546 YYANIOOUPJYERT-UHFFFAOYSA-N 499.511 2.812 0 40 JFAB Cc1ccc(-c2nnc(SCC(=O)N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)o2)cc1C 12885115 LJURQLNXKFWGOU-OAQYLSRUSA-N 494.573 2.956 0 40 JFAB Cc1cc(C)c(CNC(=O)c2cccnc2SCC(=O)Nc2ccc3c(c2)OCO3)c(=O)[nH]1 12936996 RTXJBIDTQCWPEL-UHFFFAOYSA-N 466.519 2.776 0 40 JFAB Cc1sc2nc(CN3CCOCC3)n(CC(=O)N3c4ccccc4C[C@H]3C)c(=O)c2c1C 13063636 FXGVCTNMCPGEOA-OAHLLOKOSA-N 452.580 2.885 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)c3cc(-c4ccccc4O)n[nH]3)cc2)C[C@H](C)O1 13127077 NBKLJDOWJLNSOU-GJZGRUSLSA-N 456.524 2.833 0 40 JFAB CC1(C)CS(=O)(=O)N(c2ccc(S(=O)(=O)Nc3cccc(Br)c3)cc2)C1=O 13724676 MGUARZCHNWGTNP-UHFFFAOYSA-N 473.370 2.953 0 40 JFAB CCN(C(=O)[C@@H](C)Sc1nnc2c(Cl)cc(C(F)(F)F)cn12)[C@@H]1CCS(=O)(=O)C1 16872569 UODBSGONGYLUMP-MWLCHTKSSA-N 470.926 2.918 0 40 JFAB Cc1ccc(S(=O)(=O)c2ccc(N3CCC(C(=O)Nc4ccc(C(N)=O)cc4)CC3)nn2)cc1 17051155 YDPDTDSRKABWLE-UHFFFAOYSA-N 479.562 2.572 0 40 JFAB CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2ccc(S(=O)(=O)N3CCN(C)CC3)cn2)c1C 18378151 MKUOQEYKKJHMBL-INIZCTEOSA-N 464.613 2.529 0 40 JFAB COCCn1nnnc1[C@@H](c1coc2ccc(C)cc2c1=O)N1CCN(c2ccccc2)CC1 19219765 JJEFKLSOVRDPJU-HSZRJFAPSA-N 460.538 2.646 0 40 JFAB CCN1CCN([C@H](c2cc3ccc(C)c(C)c3[nH]c2=O)c2nnnn2Cc2ccc(OC)cc2)CC1 19941509 KFWPPPJZXCFJNX-RUZDIDTESA-N 487.608 2.915 0 40 JFAB COCCn1nnnc1CN(CCc1ccc(OC)c(OC)c1)Cc1cc2ccc(C)cc2[nH]c1=O 20109349 VZYJEMXYCBICQL-UHFFFAOYSA-N 492.580 2.732 0 40 JFAB COc1ccccc1C1=NS(=O)(=O)N(C)C(C(=O)Nc2cc(C)nn2-c2ccccc2)=C1 20353069 KGICFZFCYOQRDE-UHFFFAOYSA-N 451.508 2.691 0 40 JFAB CCCCN1C(=O)[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O 20566631 FUUWESJRHWQYMX-CMCWBKRRSA-N 453.926 2.809 0 40 JFAB CCOC(=O)[C@@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@H]1c1ccc(OC)c(O)c1 20801967 OKGVVPBHHGBYLC-SFTDATJTSA-N 453.495 2.902 0 40 JFAB C[C@H](NC(=O)Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)c1ccc(Cl)cc1Cl 21462196 AEFIFRQBAQXYKG-ZDUSSCGKSA-N 458.367 2.817 0 40 JFAB Cc1cccn2c(=O)cc(COc3ccc(NC(=O)CN4C(=O)c5ccccc5C4=O)cc3)nc12 21943558 HZVMJXDOPIAYJG-UHFFFAOYSA-N 468.469 2.817 0 40 JFAB O=C(c1cc(S(=O)(=O)NC2CC2)ccc1Br)N1CCN(Cc2ccsc2)CC1 22240019 KOLXGMGERWERAZ-UHFFFAOYSA-N 484.441 2.909 0 40 JFAB O=C(CN1CCN(Cc2ccc3c(c2)CCO3)CC1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 23247922 RKFSUNPNQBSMQH-HSZRJFAPSA-N 463.578 2.874 0 40 JFAB CCOC(=O)N1CCC(NC(=O)[C@@H](NC(=O)c2ccccc2Br)C(C)C)CC1 24470931 CRPAPDXLBNUGIT-KRWDZBQOSA-N 454.365 2.941 0 40 JFAB O=C(c1ccco1)N1CCN([C@H]2c3ccccc3C[C@@H]2NS(=O)(=O)c2ccccc2)CC1 25436460 SFWMECOAQMCNDY-GMAHTHKFSA-N 451.548 2.682 0 40 JFAB CC(C)CCn1c(SCC(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)nc2ccccc21 25759927 OIPQUIVGMTYAAH-GOSISDBHSA-N 464.657 2.506 0 40 JFAB CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCCOc3ccc(C)cc3)c2)CC1 32999710 BSQBCHHZVLGIPV-UHFFFAOYSA-N 466.003 2.783 0 40 JFAB CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1 33397898 YRRKGEJDIAXGHL-SFHVURJKSA-N 473.530 2.640 0 40 JFAB C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OC)c1O[C@H](C)C(=O)O 33705687 RTJHXGVQHMBDHR-OMJMQIJPSA-N 484.461 2.748 0 40 JFAB Cc1cc(C(=O)CN2CCN(S(=O)(=O)c3cccs3)CC2)c(C)n1C[C@@H]1CCCO1 35269372 XTWLLCYCIUDICP-SFHVURJKSA-N 451.614 2.535 0 40 JFAB O=C(COc1cccc2cccnc12)Nn1ccc2c(nnc3c(-c4ccc(F)cc4)cnn32)c1=O 40391517 VKSZVOXATUKXQZ-UHFFFAOYSA-N 481.447 2.943 0 40 JFAB COc1ccc(Cn2ncc(C)c2NC(=O)CN(C)S(=O)(=O)c2cccs2)cc1OC 57997519 QVAOBAILYSINSR-UHFFFAOYSA-N 464.569 2.578 0 40 JFAB Cc1ccc(S(=O)(=O)NC(=O)[C@@H]2CCN(c3ccccc3Br)C2=O)cc1C 72270783 TYNPIYMWOAXWHT-HNNXBMFYSA-N 451.342 2.924 0 40 JFAB O=C(Cn1c(=O)n(CC(=O)NC2CCCC2)c(=O)c2oc3ccccc3c21)Nc1ccccc1 72332041 JXLRRZUTRDDOIU-UHFFFAOYSA-N 460.490 2.607 0 40 JFAB O=C(c1ccc(F)cc1)N1CCN(C(=O)c2nnn3c2CO[C@H](c2ccc(Cl)cc2)C3)CC1 97151680 FNCBQFYZWVFKHP-FQEVSTJZSA-N 469.904 2.940 0 40 JFAB CCc1cccc(C)c1NC(=O)CN1N=N[C@H]2C(=O)N(c3ccc(OC)c(OC)c3)C(=O)[C@@H]21 101169946 QSBWCIZVFARKFF-NHCUHLMSSA-N 451.483 2.507 0 40 JFAB COc1ccc(CCNS(=O)(=O)c2ccc(NC[C@@H]3CCCO3)c(C(=O)O)c2)cc1OC 217624062 DGMNBNFDVAHUAZ-INIZCTEOSA-N 464.540 2.514 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 222391129 PKIYTFQFIAUYCO-IBGZPJMESA-N 467.591 2.932 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 223075061 QPYHDEAHZILVKY-NRFANRHFSA-N 459.612 2.931 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 223210026 LTBJFRFLBRECLI-NRFANRHFSA-N 463.575 2.762 0 40 JFAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 223634631 WLIPPFDWJRFBOZ-NRFANRHFSA-N 485.606 2.863 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C 223713486 BBHFBJGXEWVRLZ-MRXNPFEDSA-N 499.008 2.645 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O 223828193 LBWFODZXSRVMBE-GOSISDBHSA-N 493.601 2.934 0 40 JFAB CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 224064122 RICKOICXZBZSJK-HXUWFJFHSA-N 459.612 2.665 0 40 JFAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 224292257 SFKFLSMDSIASTE-QGZVFWFLSA-N 481.565 2.920 0 40 JFAB Cc1cc(C)cc(N(CCCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)S(C)(=O)=O)c1 224622552 RCRAZMXRIKRPMQ-UHFFFAOYSA-N 487.622 2.923 0 40 JFAB O=C(c1cccc(OCCN2CCOCC2)c1)N1CCOC[C@@H](Cc2cccc3[nH]ncc23)C1 257260615 LDQGFWLCJCXCMJ-FQEVSTJZSA-N 464.566 2.605 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccccc3CN3CCOCC3)C2)cc1 260897413 INSBYAFBBSTINJ-QHCPKHFHSA-N 471.623 2.544 0 40 JFAB COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc(F)cc3)n2C)cc1OC 408596603 SDAKQKIYNSLXBR-UHFFFAOYSA-N 459.503 2.632 0 40 JFAB CCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(C(C)=O)cc3)CC2=O)cc1 408654124 JPJWRRPMBWQRPJ-IBGZPJMESA-N 466.490 2.991 0 40 JFAB Cc1cccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3ccc(Cl)c(Cl)c3)CC2=O)c1 408654643 KSHANNNFZDOBPR-CQSZACIVSA-N 464.305 2.977 0 40 JFAB CCOc1ccccc1NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408670000 WTFMDEWAZYJLGE-VENLZDGGSA-N 488.540 2.985 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1cccc(N(C)S(C)(=O)=O)c1 408703309 RMEMLURAACAMDO-UHFFFAOYSA-N 465.597 2.818 0 40 JFAB COc1ccc(F)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc3c(c2)OCCO3)C1 408713740 RIMZJIQGROXDLU-AWEZNQCLSA-N 450.488 2.645 0 40 JFAB O=C(COc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1)Nc1ccccc1 409141435 IOADNYUNXTWIGW-XSFVSMFZSA-N 481.530 2.599 0 40 JFAB CCCCNC(=O)COc1ccc(S(=O)(=O)NCCc2ccc(OC)c(OC)c2)cc1 409197907 RSFCWFOTVTUOED-UHFFFAOYSA-N 450.557 2.520 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3C)OCO4)c(=O)n2[C@@H]1c1ccc(C)o1 409333546 HUYRUHLKFMVSAT-BYHQVZLYSA-N 466.515 2.737 0 40 JFAB CC(=O)N1CCN(Cc2ccc(OCCN3CCCC3)cc2)C[C@](O)(COc2ccc(C)cc2)C1 585273125 QWYRDKMFDQCPNB-MUUNZHRXSA-N 481.637 2.944 0 40 JFAB Cc1cc(OC[C@@]2(O)CN(CC3(O)CCN(c4ccccc4C)CC3)CC[C@@H]2O)ccc1F 585283061 PERAUSYJZTVUHL-AHWVRZQESA-N 458.574 2.651 0 40 JFAB Cc1cc(C)n(CCC(=O)N2CCN(C)CCCN(C(=O)CC(C)C)c3ccccc3C2)c(=O)n1 643555062 SLYPKRPSKJIGPD-UHFFFAOYSA-N 481.641 2.994 0 40 JFAB O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)N1CCN(C(=O)c2ccco2)CC1 3436481 UFVZSVVGRJGENE-UHFFFAOYSA-N 474.546 2.999 0 40 JFAB O=C(Nc1ccc(Oc2ccccc2)cc1)O[C@@H]1CO[C@@H]2[C@@H](NC(=O)c3cnccn3)CO[C@H]12 4259126 KGPZXOSXJVUYEM-DXBBTUNJSA-N 462.462 2.782 0 40 JFAB biogenic,in-vitro CSCC[C@H](NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)c1nc2ccccc2[nH]1 6147816 YIPACJJSEAUICA-FQEVSTJZSA-N 492.598 2.947 0 40 JFAB O=C(NCc1ccc2c(c1)OCO2)c1nc(S(=O)(=O)Cc2ccccc2F)ncc1Cl 9206497 MSVSDRPSXHBJBF-UHFFFAOYSA-N 463.874 2.902 0 40 JFAB CC(=O)c1ccc(-c2ccc(C(=O)N(C)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)o2)cc1 9222445 IDPFWALLRSVOCL-UHFFFAOYSA-N 458.474 2.906 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc([C@@H](C)NC(=O)CCc2nc3ccccc3[nH]c2=O)cc1 9461609 BBWIUMXIZVVLPG-MRXNPFEDSA-N 456.568 2.764 0 40 JFAB Cn1c(=O)c2c(nc(Cl)n2CC(=O)N2c3ccccc3SC[C@@H]2c2ccccc2)n(C)c1=O 9462426 YVKGJAQBGZKZEK-MRXNPFEDSA-N 481.965 2.967 0 40 JFAB Cc1ccccc1Nc1nc(N)nc(COC(=O)CN2C(=O)N[C@@]3(C[C@@H](C)CC(C)(C)C3)C2=O)n1 9633107 OPOXNEFYNLQSHL-LFPIHBKWSA-N 481.557 2.686 0 40 JFAB O=C(CNC(=O)c1ccc(N2CCCC2=O)cc1)NC1CCN(Cc2ccc(Cl)cc2)CC1 9666680 TVHAUJKDMLOQET-UHFFFAOYSA-N 468.985 2.977 0 40 JFAB Cn1c(=O)c2nc(SCC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n(C)c2n(C)c1=O 10166212 HXXPSQKQFYQEFJ-UHFFFAOYSA-N 495.405 2.739 0 40 JFAB CCCN(CC(=O)Nc1cccc(S(C)(=O)=O)c1)CC(=O)Nc1ccc(F)c(F)c1F 10225427 FQCAUSUNFAVUFZ-UHFFFAOYSA-N 457.474 2.797 0 40 JFAB COc1ccc([C@@H]2c3c(-c4ccc(OC)c(OC)c4)nnc(O)c3Nc3nnnn32)c(OC)c1 10297247 BEVSVYCHXBEWLM-HXUWFJFHSA-N 463.454 2.565 0 40 JFAB CN(c1cccc(NC(=O)CN(c2ccc(C(C)(C)C)cc2)S(C)(=O)=O)c1)S(C)(=O)=O 10334570 NWJGUPICIYMOOK-UHFFFAOYSA-N 467.613 2.785 0 40 JFAB C[C@@H](NC(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCCO3)C1=O)C12CC3CC(CC(C3)C1)C2 11316321 DAAPUEQUMNYJCG-AHNJOYRPSA-N 467.566 2.946 0 40 JFAB CC[C@@H](C(=O)NCc1ccc(F)cc1)N(Cc1cccs1)C(=O)c1snc(C(N)=O)c1N 12472669 IYJPFPINJHMFQR-HNNXBMFYSA-N 475.571 2.762 0 40 JFAB CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)c1ccc2c(c1)NC(=O)CCS2 12543728 LISWKTKAUYKHBK-UHFFFAOYSA-N 454.552 2.668 0 40 JFAB COc1cc(C(=O)O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)ccc1C 12557108 WIPWERUOGAQYLJ-HNNXBMFYSA-N 470.507 2.778 0 40 JFAB Cc1ccc(C)c(OCC(=O)N(Cc2ccco2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1 12569625 AHTFOGRJZQLAMK-UHFFFAOYSA-N 474.517 2.989 0 40 JFAB CCN1C[C@@H](CN(C)C(=O)c2ccc(NC(=O)CSc3nncn3C)cc2)Oc2ccccc21 12597602 IIJYDBVHLOFEAX-LJQANCHMSA-N 480.594 2.905 0 40 JFAB Cc1csc(CC(=O)N2CCN(C(=O)c3ccc(Cn4nnc5ccccc54)cc3)CC2)n1 12697510 ODXWMNCLGBIMLS-UHFFFAOYSA-N 460.563 2.772 0 40 JFAB O=C(NCCc1cccs1)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 12758041 WFYJQOAKUBKYGO-UHFFFAOYSA-N 458.403 2.769 0 40 JFAB COC(=O)[C@H]1Cc2ccccc2CN1C(=O)CN(C)CC(=O)Nc1ccc(Br)cc1C 12773413 QOTMWMJKDOUWJN-HXUWFJFHSA-N 488.382 2.754 0 40 JFAB C[C@H](OC(=O)C1=CN2CCS(=O)(=O)N=C2C=C1)C(=O)Nc1ccc(Oc2ccccc2)cc1 12908878 ZEGFTIBJCLVLRK-INIZCTEOSA-N 467.503 2.847 0 40 JFAB COc1cc(C(=O)NCc2cc(Cl)c3c(c2)OCCCO3)ccc1OCC(=O)N1CCOCC1 12940403 ZWGKYSGEINCWSA-UHFFFAOYSA-N 490.940 2.678 0 40 JFAB CCOc1ccc(S(=O)(=O)NCCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc1 12982614 CQOCESJZBMVKAC-HXUWFJFHSA-N 460.552 2.889 0 40 JFAB COc1cc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)cc(OC)c1OCC(N)=O 12993706 QQGIEEWZJBLMGA-KRWDZBQOSA-N 456.495 2.707 0 40 JFAB O=C(COC(=O)CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)Nc1ccc(Br)cc1F 13146255 OQYSESOMGQAQGK-CHWSQXEVSA-N 455.280 2.635 0 40 JFAB CCOC(=O)[C@H]1C(c2ccc(C)cc2)[C@H](C(=O)OCC)[C@@](O)(C(F)(F)F)N[C@@]1(O)C(F)(F)F 13407960 QANCMLFPWRPMBF-MPHVTYKXSA-N 487.393 2.542 0 40 JFAB CCOC(=O)CN(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCCC1)c1ccccc1C 13507852 QFQNNJQMSTZGAT-XMMPIXPASA-N 483.565 2.900 0 40 JFAB CNC(=O)c1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)ccc1OC 13680881 IZJFZXZHOKIWJF-UHFFFAOYSA-N 475.548 2.656 0 40 JFAB CCCCN1C(=O)C(=O)N(CC(=O)N2N=C(c3ccccc3)C[C@@H]2c2ccc(OC)cc2)C1=O 13985050 DCHORRRMFXTESG-OAQYLSRUSA-N 462.506 2.964 0 40 JFAB CCCc1cc(O)nc(-n2nc(C)cc2NC(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)n1 16837892 CHVHZIRYOHJQGB-UHFFFAOYSA-N 472.571 2.912 0 40 JFAB CCCc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3cccc4nsnc34)CC2)cc1 19077260 KUHJAYRMUVVSKN-UHFFFAOYSA-N 459.597 2.589 0 40 JFAB Cc1ccc(Cl)cc1N1CCN(C(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)CC1 20037620 XUUCATMZLAMBJG-UHFFFAOYSA-N 468.982 2.749 0 40 JFAB CCOc1ccc(CCNC(=O)CCc2nnc3n(C)c(=O)c4sccc4n23)cc1OCC 20132391 XKYHXZIOGHXVRF-UHFFFAOYSA-N 469.567 2.732 0 40 JFAB NC(=O)c1ccc(NC(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1 21763163 AFWHOGSMBRTZMO-UHFFFAOYSA-N 450.417 2.598 0 40 JFAB Cn1nnnc1SCC(=O)Nc1ccc(C(=O)NC[C@H](c2ccccc2)N2CCCC2)cc1 22464061 PRMGJMRCMDRFSL-HXUWFJFHSA-N 465.583 2.508 0 40 JFAB C[C@H]1CCCC[C@]12NC(=O)N(CN1CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC1)C2=O 22788854 ZSTSYRVMAPCORH-AOMKIAJQSA-N 497.518 2.600 0 40 JFAB CC[C@@]1(c2ccccc2)NC(=O)N(CN2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)C1=O 23382833 JZDWZGAMZFKXCX-SANMLTNESA-N 492.601 2.961 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)[C@H]2CS[C@]3(C)CCC(=O)N23)c1 23681197 GYZIGTOZHMKJTR-DENIHFKCSA-N 480.656 2.710 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](C)OC(=O)[C@H]1Cc2cc(Cl)ccc2O1 25105335 CTVHKSPUENTCKZ-ORAYPTAESA-N 466.943 2.773 0 40 JFAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CCN1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 32870822 FSQZLGFJSPBTHD-XMMPIXPASA-N 489.576 2.802 0 40 JFAB CC(C)OC(=O)CN1C(=O)[C@H]2[C@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5cccs5)[C@H]34)[C@@H]2C1=O 35053083 HBLVDLZQMWYJPL-PQVIFUOASA-N 490.628 2.923 0 40 JFAB CC(C)[C@@H]1CC[C@H](C)C[C@H]1OC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 36339211 NYXUXNSFFGVNMQ-DZFGPLHGSA-N 467.584 2.868 0 40 JFAB COc1ccc(CN2CCCN(C(=O)CSCc3cc(=O)n4ccsc4n3)CC2)cc1 40068149 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CCn1c(CCNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1nnc(C)s1 9095849 SVTVOBSOIIZAEU-UHFFFAOYSA-N 465.992 2.815 0 40 JFAB C[C@H](OC(=O)CNC(=O)c1ccc(Br)cc1)C(=O)Nc1ccc2c(c1)OCCO2 9283979 ABUCVGAEVIOCBW-LBPRGKRZSA-N 463.284 2.521 0 40 JFAB CC(C)CC(=O)Nc1ccc(C(=O)COC(=O)CN2C(=O)N[C@@]3(CCCC[C@@H]3C)C2=O)cc1 9442961 FTTYMMWSFXHMDJ-UPCLLVRISA-N 457.527 2.898 0 40 JFAB CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)cc1 9445185 MQLVDDSSMSCVTI-UHFFFAOYSA-N 482.609 2.617 0 40 JFAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1NC[C@H]1CCCO1)NC1CCCCC1 9468174 YEPNGKDKSJECSI-GOSISDBHSA-N 466.604 2.753 0 40 JFAB CCOc1ccc(-c2ccc(=O)n(CCNS(=O)(=O)c3cc(Cl)ccc3OC)n2)cc1 9844821 XAVDLEIYTDSESB-UHFFFAOYSA-N 463.943 2.950 0 40 JFAB CCCCCOC(=O)CSc1nc2c(c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2C)n1C 10386328 VGIQXGNYOIAFMZ-UHFFFAOYSA-N 464.975 2.961 0 40 JFAB Cc1ccc(NC(=O)c2cc3cnn(C(C)C)c3nc2C)cc1S(=O)(=O)N1CCOCC1 10411182 AWAMFRFFENVRTF-UHFFFAOYSA-N 457.556 2.902 0 40 JFAB COc1ccc(S(=O)(=O)NCCCN2C[C@H](C)C[C@@H](C)C2)cc1C(=O)N1CCCCC1 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HMKVEALMQQSOHB-DOTOQJQBSA-N 450.491 2.948 0 40 JFAB COc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(Cc3ccccc3F)c(=O)n2C)c(OC)c1 2330910 LICUOVREAZZIPP-HNNXBMFYSA-N 479.512 2.889 0 40 JFAB CC(C)Cn1c(N)c(C(=O)COC(=O)c2c3c(nc4ccccc24)CCCCC3)c(=O)n(C)c1=O 2632184 YAHICWQRFLUHBA-UHFFFAOYSA-N 478.549 2.642 0 40 JFAB CC[C@@H](C)NC(=O)CSC1=Nc2ccccc2C2=N[C@H](CC(=O)NCc3ccco3)C(=O)N12 2967876 QBJLQEFPQHJWTN-RDTXWAMCSA-N 467.551 2.593 0 40 JFAB CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)Oc1ccc2c3c(c(=O)oc2c1)CCC3 3397238 ZTRRSWHPCBSSJF-OAQYLSRUSA-N 453.516 2.964 0 40 JFAB O=C(COC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N[C@H]1CCCc2ccccc21 4165363 LXSOKMDNOLWKOR-XLIONFOSSA-N 450.491 2.548 0 40 JFAB O=C(OC[C@@H](O)[C@H]1OC(c2ccccc2)O[C@@H]1[C@H](O)COC(=O)c1ccccc1)c1ccccc1 5249410 LQBNQDOSCXRLCD-MOUTVQLLSA-N 478.497 2.905 0 40 JFAB COc1cc2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCc4ccccc43)c(=O)[nH]c2cc1OC 6136450 FZROWPWTZPBPMU-UUOWRZLLSA-N 488.548 2.863 0 40 JFAB COc1ccc(Cn2nnnc2[C@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)N2CCCCC2)cc1 6239859 SSIWZSDBTYHQQF-QHCPKHFHSA-N 474.521 2.876 0 40 JFAB O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1)N1CCN(c2ccccc2)CC1 8430477 XZODJQKWSFDNJR-UHFFFAOYSA-N 465.575 2.893 0 40 JFAB COc1ccc(S(=O)(=O)[C@@H](CNS(=O)(=O)CCc2ccccc2)c2cccnc2)cc1 9006473 CRINJLQVHSUSOW-QFIPXVFZSA-N 460.577 2.767 0 40 JFAB C=C1c2ccccc2C(=O)N1[C@H](C)C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 9154006 VCJNTZXXIZZTGH-GOSISDBHSA-N 465.575 2.523 0 40 JFAB O=C(CCNS(=O)(=O)c1cccc(C(F)(F)F)c1)OCC(=O)c1ccc2c(c1)OCO2 9201682 CELBRCDAPIYIIC-UHFFFAOYSA-N 459.398 2.529 0 40 JFAB O=C(CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O)Nc1n[nH]c(SCc2ccc(Cl)cc2)n1 9254967 IOGHLTWZDTWONP-JOCHJYFZSA-N 498.952 2.919 0 40 JFAB COc1ccc(NC(=O)CSc2nnc(-c3cc(-c4ccc(OC)cc4)n[nH]3)n2N)cc1 9450836 WHUODJSOWVNFEP-UHFFFAOYSA-N 451.512 2.797 0 40 JFAB C[C@H](NC(=O)Cc1n[nH]c(=O)c2ccccc12)C(=O)N1CCC(c2nc3ccccc3s2)CC1 9482818 IFYBYBGHFQPDTO-HNNXBMFYSA-N 475.574 2.986 0 40 JFAB O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2)C1)Nc1ccccc1Cl 9525894 MIFLVQMZWPFWPH-ZDUSSCGKSA-N 450.278 2.669 0 40 JFAB COc1ccc(CCNC(=O)c2cccc(S(=O)(=O)NCc3ccc4c(c3)OCO4)c2)cc1OC 9575683 OKMQDJDKMZKRJH-UHFFFAOYSA-N 498.557 2.884 0 40 JFAB COc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4cccc(OC)c4)nn23)cc1 9578598 UNVUTAZFYFUUNT-UHFFFAOYSA-N 492.561 2.845 0 40 JFAB CSCC[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(N2CCOCC2)cc1 9596128 FOVXZXUWSOOUNP-HXUWFJFHSA-N 467.588 2.701 0 40 JFAB Cc1cc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCCO4)C2=O)ccc1Br 9703654 KEZRXYMWVVFOTH-NRFANRHFSA-N 474.311 2.934 0 40 JFAB CC(C)Oc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)cc1 9716305 QCUGBYHGDWMWEW-UHFFFAOYSA-N 489.594 2.584 0 40 JFAB COc1ccccc1NC(=O)C(=O)NCC[C@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1C 9749995 LIELGUDPGQDETJ-GOSISDBHSA-N 477.558 2.831 0 40 JFAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(Cc3nnnn3-c3ccccc3)C2=O)cc1 9861461 ICDGJZBEZCJMQA-UHFFFAOYSA-N 470.489 2.675 0 40 JFAB COc1ccccc1N1CCN(C(=O)CSc2nnc([C@@H]3COc4ccccc4O3)n2C)CC1 11501411 YWXVEEZHFTZQNC-NRFANRHFSA-N 481.578 2.777 0 40 JFAB CS(=O)(=O)N1CCC(C(=O)OCC(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)CC1 11594720 ADTJMOYEWRXHOF-UHFFFAOYSA-N 482.562 2.693 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1oc2ccccc2c1C 12541604 CGAALPAOZPHVRR-UHFFFAOYSA-N 472.519 2.866 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(N4CCCC4)cc3C)CC2)cc1 12556126 OQGMRIWYBHIZEW-UHFFFAOYSA-N 456.612 2.849 0 40 JFAB C[C@@H](OC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C)C(=O)N1c2ccccc2C[C@H]1C 12582403 QZYBZIWJTWENDB-IAGOWNOFSA-N 498.605 2.666 0 40 JFAB O=C(CN1CCN(C(=O)CN2CCCC[C@@H]2c2nc3ccccc3s2)CC1)N1CCCC1 12749216 MKRCSJWTGLTJCC-HXUWFJFHSA-N 455.628 2.590 0 40 JFAB CCOC(=O)c1ccc(NC(=O)[C@H]2C[C@H]([C@H](C)O)N[C@]23C(=O)Nc2c3ccc(C)c2C)cc1 12890108 JKOSDNYQCOIACX-QYNSMDLWSA-N 451.523 2.625 0 40 JFAB biogenic COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)Cc1csc(NC(=O)c2cccs2)n1 12936598 JIEPBTDREHIJIP-UHFFFAOYSA-N 480.593 2.897 0 40 JFAB CCCCOc1ccc(C(=O)NCC(=O)NC[C@H](c2ccc(F)cc2)N2CCOCC2)cc1 13010466 JNAYBOYDQUZKSW-HSZRJFAPSA-N 457.546 2.924 0 40 JFAB C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nnc(Cc3cccs3)n2C2CC2)C1=O 13116961 IPGAJQYBMYTETA-QFIPXVFZSA-N 482.591 2.856 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(C)cc2Br)cc1 13141606 DHAARGOCNXQLIP-UHFFFAOYSA-N 454.346 2.975 0 40 JFAB COCCNC(=O)[C@H](c1ccc(OC)cc1)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21 13509175 UHFFRIXRSOUIGR-SANMLTNESA-N 487.560 2.973 0 40 JFAB COc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCCC2)c2ccccc2)cc1OC 13675370 SAHMLQNACSSLKJ-UHFFFAOYSA-N 475.611 2.891 0 40 JFAB COc1ccc(NC(=O)[C@@H](C)Sc2nnc(CNC(=O)c3cccc(OC)c3)n2C)cc1 13845032 QQYMYIYFMJPYIE-CQSZACIVSA-N 455.540 2.882 0 40 JFAB COc1cc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)cc(OC)c1 15015166 BLCMPQUGWWVLAU-UHFFFAOYSA-N 489.594 2.967 0 40 JFAB CCOCCn1/c(=N\C(=O)c2cccc(S(C)(=O)=O)c2)sc2c(OC)ccc(OC)c21 16689662 XJGBAKAFKFOTQS-QURGRASLSA-N 464.565 2.901 0 40 JFAB COCCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)OCc1cc(=O)oc2cc(C)ccc12 19420085 GTVWYEBWPWXJFV-SANMLTNESA-N 476.485 2.770 0 40 JFAB COc1ccc([C@H](CC(=O)NCCCn2ccnc2)N(C)S(=O)(=O)c2ccccc2)cc1 19936262 SNCZFIUNXPFKGF-QFIPXVFZSA-N 456.568 2.850 0 40 JFAB COCCNS(=O)(=O)c1ccc(OCC(=O)N[C@H](C)c2ccc(OC)c(OC)c2)c(Cl)c1 20023219 ZHJSWFVSOVXINI-CQSZACIVSA-N 486.974 2.538 0 40 JFAB CC(=O)c1ccc(NC(=O)CSc2nnc(CN(c3ccc(F)cc3)S(C)(=O)=O)n2C)cc1 20193826 XWPHXPOQOBVZHR-UHFFFAOYSA-N 491.570 2.854 0 40 JFAB CCn1c(SCc2ccc(C(=O)OC)o2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 21183504 AAJVPBJFRBCCML-UHFFFAOYSA-N 465.553 2.749 0 40 JFAB COc1ccc(CC(=O)O[C@@H](C)C(=O)c2c[nH]c3ccccc23)cc1S(=O)(=O)N1CCOCC1 22708727 ZDNJXPAXAMHEOE-INIZCTEOSA-N 486.546 2.555 0 40 JFAB C[C@H](C(=O)Nc1ccc2c(c1)OCCO2)N1CCN(CC(=O)Nc2ccccc2Cl)CC1 22918882 SKOOSENRVMIAMH-MRXNPFEDSA-N 458.946 2.695 0 40 JFAB CCOc1ccc(NC(=O)c2ccccc2NC(=O)CN2CCN(CC(=O)N3CCCC3)CC2)cc1 22921550 HMRXVHATVHGSNL-UHFFFAOYSA-N 493.608 2.516 0 40 JFAB O=c1[nH]c(CN2CCN([C@H]3CCS(=O)(=O)C3)CC2)nc2scc(-c3ccc(Cl)cc3)c12 23479521 NZFCQTLGEAPIKM-INIZCTEOSA-N 479.027 2.610 0 40 JFAB Cn1c(=O)c2ccc(C(=O)NC[C@@H](c3ccccc3)c3c[nH]c4ccccc34)nc2n(C)c1=O 24441359 LSHSVFXNYWQCMF-IBGZPJMESA-N 453.502 2.675 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)C1CCN(S(=O)(=O)Cc2ccccc2)CC1 24606176 QFJOSDBRSLKBST-UHFFFAOYSA-N 491.635 2.652 0 40 JFAB C[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1CCN(Cc2nc(N)c3ccccc3n2)CC1 24867743 PDKYCOGRVFNHAD-GOSISDBHSA-N 474.609 2.972 0 40 JFAB C[C@@H](OC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl)C(=O)N1CCc2ccccc2C1 28800916 UNVZKSLNUFQNEL-LLVKDONJSA-N 457.335 2.771 0 40 JFAB Cc1ccc2nc(COc3cccc(C(=O)NCCCN4CCN(c5ncccn5)CC4)c3)cn2c1 29278690 OWQPSEQCVFPVCW-UHFFFAOYSA-N 485.592 2.954 0 40 JFAB CCOc1ccc(OCC)c(NC(=O)Cn2nc(C)c(S(=O)(=O)N(CC)CC)c2C)c1 32858438 XLDJVFLFMMGUKU-UHFFFAOYSA-N 452.577 2.967 0 40 JFAB CCOC(=O)c1ccc(NC(=O)Cn2nc3ccc(Sc4cccc(F)c4)nn3c2=O)cc1 33261762 KAGJCJIVKUXDSM-UHFFFAOYSA-N 467.482 2.997 0 40 JFAB CN(Cc1nc2ccccc2s1)C(=O)c1ccc2c(c1)C(=O)N(CCCN1CCOCC1)C2=O 39984998 JXDVOIOVGNMQSI-UHFFFAOYSA-N 478.574 2.887 0 40 JFAB Cc1cc(C)nc(-n2nc(C)c(CC(=O)Nc3ccc(CN4CCC[C@@H](C(N)=O)C4)cc3)c2C)n1 60341408 AGDWHEYXCBTBDZ-OAQYLSRUSA-N 475.597 2.774 0 40 JFAB O=C(O)[C@H](Cc1c[nH]c2cc(F)ccc12)NS(=O)(=O)c1ccc(I)cc1 95921853 QAEUTXHTYZENDP-INIZCTEOSA-N 488.278 2.886 0 40 JFAB O=C1[C@@H]2[C@@H](C(=O)N1Cc1ccccc1)[C@@H]1C=C[C@@H]2[C@H]2[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@H]12 100564974 WKAQMCNXOCFNKJ-HKHZPIFNSA-N 452.510 2.651 0 40 JFAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C(N)=O)CC2)c2cccc(Cl)c2C)cc1 143817253 SLWFEXZLEJQOGH-UHFFFAOYSA-N 463.987 2.876 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 223407826 YZJNANZMQGZOIO-QFIPXVFZSA-N 475.611 2.795 0 40 JFAB CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O 224087754 YRMQMRFCMPTQDC-HXUWFJFHSA-N 489.638 2.837 0 40 JFAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1cc(OC)c(OC)c(OC)c1 225623479 JYCFARDTDYALTM-GOSISDBHSA-N 466.556 2.582 0 40 JFAB Cc1cc(C(=O)N[C@@H]2C[C@@H](Oc3cccc(F)c3)[C@H](O)[C@H]2N2CCN(c3ccccc3)CC2)no1 257294681 QVGOJWOJOWKCKW-VGCGRUFVSA-N 480.540 2.624 0 40 JFAB CCCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3ccccc3OC)CC2)cc1 408560256 YDQNTBOIDAYGQK-UHFFFAOYSA-N 461.584 2.501 0 40 JFAB COc1cc([C@@H](CC(=O)NCCc2cn3ccccc3n2)c2oc(C)cc(=O)c2O)ccc1O 524730543 MUCUEDHHKDKEAS-GOSISDBHSA-N 463.490 2.897 0 40 JFAB biogenic CC[C@H](C)[C@@H](C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(N)=O)N1Cc2ccccc2C1=O 604404576 DTUJLLVLFZSZCC-RSDPBLMXSA-N 465.550 2.513 0 40 JFAB biogenic O=C(Cn1cncn1)N1CCC2(CCCCOC[C@@H]3CCCN3C(=O)c3cccc(c3)OC2)CC1 643561942 DDAJDSSDDDBZRT-QFIPXVFZSA-N 481.597 2.771 0 40 JFAB O=C1CCCN1CCC(=O)N1CCC2(CCCCCc3ccccc3OCCNC2=O)CC1 643566136 QAVBOGUWSJXKNV-UHFFFAOYSA-N 455.599 2.919 0 40 JFAB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)cc3)c(=O)n2[C@@H]1c1ccccc1OC 660891 MXJQBPXKILUEMR-FQWPPLDYSA-N 477.586 2.818 0 40 JFAB Cc1ccccc1-n1c(SCC(N)=O)nc2ccc(I)cc2c1=O 2220404 YNDDBZUIDJODQI-UHFFFAOYSA-N 451.289 2.876 0 40 JFAB CCc1ccc(N2CN=c3s/c(=C\c4ccc(I)o4)c(=O)n3C2)cc1 2247207 AGDKUWMNLVQPLJ-DHDCSXOGSA-N 465.316 2.553 0 40 JFAB O=C(CC[C@@H]1N=C2c3ccccc3NC(=S)N2C1=O)N1CCN(c2ccccc2F)CC1 2968803 KGIOHIIBHDOIIV-SFHVURJKSA-N 451.527 2.623 0 40 JFAB COCCn1c(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nnc1-c1ccncc1 3417180 SQDCFSHQDIDXCK-UHFFFAOYSA-N 479.566 2.515 0 40 JFAB CCn1c(SCC(=O)NC[C@@H]2CCCO2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 4005161 OATQWXDQFBTIMJ-INIZCTEOSA-N 466.629 2.618 0 40 JFAB COC(=O)C1=C(N)Oc2cc(C)n(C)c(=O)c2[C@@]12C(=O)N(Cc1ccc(Cl)cc1)c1ccccc12 9189931 PHZZZJLRGDBWAL-AREMUKBSSA-N 491.931 2.916 0 40 JFAB O=C(CSc1nc2sc3c(c2c(=O)n1C[C@H]1CCCO1)CCCC3)NC[C@@H]1CCCO1 9218573 SPHNCJWLGPWIOH-LSDHHAIUSA-N 463.625 2.903 0 40 JFAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)CNC(=O)c1ccc(C)cc1 9224340 REEGNDXFAXLQLB-UHFFFAOYSA-N 499.564 2.541 0 40 JFAB Cc1cccc(Cn2c(N3CCN(c4cccc(Cl)c4)CC3)nc3c2c(=O)n(C)c(=O)n3C)c1 9243192 LCHDOKPXMSRHNX-UHFFFAOYSA-N 478.984 2.770 0 40 JFAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)c2c(C)nn(-c3ccccc3)c2C)c1 9442944 CJXYCUTYOSWJRS-UHFFFAOYSA-N 465.462 2.858 0 40 JFAB O=C(CSc1nnc(N2CCOCC2)n1-c1cccc(F)c1)c1c[nH]c(C(=O)N2CCCC2)c1 9592517 XISCTSSZTRZGOP-UHFFFAOYSA-N 484.557 2.782 0 40 JFAB Cn1c(=O)c2c(nc3n2CC(c2ccc(Cl)cc2)=NN3CCCc2ccccc2)n(C)c1=O 9707497 NGFFYBAUVQILFG-UHFFFAOYSA-N 462.941 2.944 0 40 JFAB CCn1c(SCC(=O)N(C)Cc2ccsc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9731268 BRMDWBHQPTXXMK-UHFFFAOYSA-N 494.664 2.889 0 40 JFAB O=S(=O)(NC[C@H](c1ccco1)S(=O)(=O)c1ccc(F)cc1)c1ccc2c(c1)OCCO2 9741134 UCYUXXLHEWTAHQ-HXUWFJFHSA-N 467.496 2.683 0 40 JFAB Cc1ccc(CNC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2ccc(F)cc2C)cc1 9749631 JZUNBWMPOCZZHI-NRFANRHFSA-N 475.586 2.808 0 40 JFAB CCN(C(=O)Cn1nc(-c2cc(C)ccc2C)c2ccccc2c1=O)[C@H]1CCS(=O)(=O)C1 9951660 QAJKGJFWWCEIIF-SFHVURJKSA-N 453.564 2.716 0 40 JFAB Cc1[nH]c2ccccc2c1C(=O)C(=O)N1CCN(c2ncnc3c2nnn3-c2ccc(F)cc2)CC1 11665866 VOECXGRRJVQVKI-UHFFFAOYSA-N 484.495 2.671 0 40 JFAB Cc1ccc(NS(=O)(=O)c2ccc(N3C(=O)[C@@H](C)CS3(=O)=O)cc2)cc1Br 11858212 OPNYJBIRCHELLT-LBPRGKRZSA-N 473.370 2.871 0 40 JFAB CCOc1ccc(Br)cc1C(=O)N1CCNC(=O)[C@@H]1CC(=O)OCCc1ccccc1 12137744 QDISSUMSBMBZNB-IBGZPJMESA-N 489.366 2.964 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3cncn3-c3ccc(F)cc3)CC2)cc1 12575087 DZVYYTOEWDCKFD-UHFFFAOYSA-N 458.515 2.557 0 40 JFAB CCN1C[C@H](CN(C)C(=O)c2ccc(NC(=O)CSc3nncn3C)cc2)Oc2ccccc21 12597606 IIJYDBVHLOFEAX-IBGZPJMESA-N 480.594 2.905 0 40 JFAB Cc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NC[C@@H]1CCCO1)c1cccs1 12711190 AENZJKNOHRVWQO-IFXJQAMLSA-N 499.618 2.877 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc([C@H](C)NC(=O)COc2ccc3c(c2)CCC(=O)N3)cc1 12793997 PKHQHSOAMKEBSO-INIZCTEOSA-N 459.568 2.858 0 40 JFAB COc1cc([C@H]2CN3C(=O)CN(CCO)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)ccc1OC(C)C 12876562 DUVCCHFHFOJXBJ-WINIVTDRSA-N 477.561 2.988 0 40 JFAB biogenic Cn1c(N)c(-c2csc(N3N=C(c4cccs4)C[C@@H]3c3ccco3)n2)c(=O)n(C)c1=O 13017404 FTOSGBCZOBPTNA-CYBMUJFWSA-N 454.537 2.800 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cccc(S(=O)(=O)NC(C)C)c1 13097712 FCPDEORFUZLWNI-UHFFFAOYSA-N 495.623 2.809 0 40 JFAB O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccccc1C(=O)NCc1ccccc1 13121076 IHYMFPSVVDVMKO-UHFFFAOYSA-N 492.601 2.562 0 40 JFAB CC(C)c1ccc([C@@]2(C)NC(=O)N(CC(=O)N3CCN(C(=O)c4cccs4)CC3)C2=O)cc1 13121486 JTOBFROIHIGDNZ-XMMPIXPASA-N 468.579 2.623 0 40 JFAB O=C1c2ccccc2C(=O)N1CCSc1nc2ccccc2c(=O)n1CCCN1CCOCC1 13140276 AFFXDNOOYHPNQO-UHFFFAOYSA-N 478.574 2.507 0 40 JFAB C[C@H](OC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)C(=O)Nc1ccc2c(c1)OCCO2 13147540 FDAQPBVIUYUBCT-HNNXBMFYSA-N 492.525 2.568 0 40 JFAB Cc1ccc(C)c(-n2nnnc2SCC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)c1 13417141 TVPLSESJFNXUMF-GOSISDBHSA-N 450.524 2.665 0 40 JFAB O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1nccs1)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 13629360 LGTNCMSKZXAHIM-FPOVZHCZSA-N 498.630 2.910 0 40 JFAB COc1ccc(CC(=O)NCC23CC4CC(CC(C4)C2)C3)cc1S(=O)(=O)N1CCOCC1 14120236 WOJYKOJGESBMGT-UHFFFAOYSA-N 462.612 2.591 0 40 JFAB CCS(=O)(=O)N(C)c1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 14397929 PGALYVVSJHKTCB-UHFFFAOYSA-N 451.570 2.509 0 40 JFAB Cc1cccc(C)c1NC(=O)[C@@H](c1cccn1C)N(C(=O)C[C@H]1NC(=O)NC1=O)c1ccccc1 15413659 JZKLBVLGBUMJBI-AUSIDOKSSA-N 473.533 2.953 0 40 JFAB Cc1cc(F)ccc1S(=O)(=O)N1CCCC[C@@H]1CCNC(=O)C(=O)NCCc1ccc(F)cc1 16689737 KUHYAHMCQYFMGG-OAQYLSRUSA-N 493.576 2.682 0 40 JFAB C[C@H]1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4ccc(S(N)(=O)=O)cc4s3)cc2)C1 17245489 ZUNFRBCTIARHFT-ZDUSSCGKSA-N 494.620 2.617 0 40 JFAB CCCCn1c(O)c([C@@H]2c3cc(Cl)ccc3Oc3[nH]c(=O)n(CCCC)c(=O)c32)c(=O)[nH]c1=O 18039722 BZMANHOGFYJXDB-HNNXBMFYSA-N 488.928 2.632 0 40 JFAB CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)CC)N3CCN(CC)CC3)cc2c1 20080550 RSQZSFLIQAIFJH-NRFANRHFSA-N 453.591 2.785 0 40 JFAB COc1ccc(NS(=O)(=O)c2cccc(NC(=O)[C@@H](Cc3ccccc3)NC(N)=O)c2)cc1 22678403 CBCIJVHLLJUJFO-OAQYLSRUSA-N 468.535 2.714 0 40 JFAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccc(Cl)cc3)CC2)N[C@H]1c1ccc(OC)cc1 22707125 OQNDVMAPWQDFQC-RTWAWAEBSA-N 470.957 2.877 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1 22753460 MSHWEGUTFPYHRM-FJWZAKCXSA-N 494.569 2.911 0 40 JFAB O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCN(Cc2nc(O)c3ccc(Cl)cc3n2)CC1 23881658 UDISYFUFESGRQK-UHFFFAOYSA-N 490.969 2.657 0 40 JFAB CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)N3CCN(CCOc4ccccc4)CC3)CC2)c1 25664227 HGTUGWJOGVQFOZ-UHFFFAOYSA-N 499.633 2.513 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(N4CCCC4=O)cc3)C2)cc1 30755987 OKZGZICXUUXSJW-KRWDZBQOSA-N 457.552 2.861 0 40 JFAB COc1ccccc1N1CCN([C@H](C(=O)O)c2c[nH]c3cc(NC(=O)CCC(=O)O)ccc23)CC1 31821060 OMAFPPPMRRLUPF-DEOSSOPVSA-N 480.521 2.928 0 40 JFAB CC(C)(C)C(=O)/C=c1\s/c(=C/c2ccsc2)c(=O)n1CC(=O)Nc1ccc2c(c1)OCO2 34890776 OETMIUZEHPAJTI-ORAQUGEVSA-N 470.572 2.563 0 40 JFAB CC(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)c3cc(C)n(C[C@H]4CCCO4)c3C)CC2)cc1 37181186 XRPHTFIYNJVQGK-JOCHJYFZSA-N 487.622 2.676 0 40 JFAB CCCc1noc(-c2ccnc(-n3cnc(C(=O)NC4CCN(C(=O)OCC)CC4)c3)c2)n1 71768474 XWBZLISKVFLOLI-UHFFFAOYSA-N 453.503 2.621 0 40 JFAB COC(=O)Cn1/c(=N/C(=O)CSCC(=O)N2CCc3ccccc32)sc2cc(OC)ccc21 100825382 NHNXARMDMZTPOA-VHXPQNKSSA-N 485.587 2.634 0 40 JFAB Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)N1CCc2cc(Br)ccc21 222792984 KZDUJPMZEDIOBZ-UHFFFAOYSA-N 495.395 2.747 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O 223406705 WQNXJWMRKHJNSZ-NRFANRHFSA-N 451.523 2.625 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 223652266 SOSYOMSGKXIJAD-HXUWFJFHSA-N 459.612 2.931 0 40 JFAB Cc1ccccc1CN(C(=O)CN1C(=O)c2ccccc2S1(=O)=O)[C@H](C)C(=O)NC1CCCC1 223775021 WXMHJAZOASSFEX-GOSISDBHSA-N 483.590 2.616 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 225463505 AUSFABDHQVOIRC-MRXNPFEDSA-N 496.427 2.541 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 225478781 KRWADHIZAHYEJK-MRXNPFEDSA-N 496.427 2.687 0 40 JFAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)NCCSc2ncn[nH]2)C2CCCCC2)c(C)c1 226042636 RERYKHYMQUVEFD-UHFFFAOYSA-N 465.645 2.962 0 40 JFAB CCOC(=O)Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1 226074934 LNTUBFPWDVNIGO-UHFFFAOYSA-N 460.552 2.840 0 40 JFAB CC(=O)N[C@@]12CCN(C(=O)c3ccc(OCCN4CCCC4)cc3)C[C@@H]1[C@@H](c1ccccc1)NC2 257286803 PNCYKNUDZMYBFK-STROYTFGSA-N 476.621 2.843 0 40 JFAB CNC(=O)c1cc(C)nc(C2(C)CCN(C(=O)[C@@]3(C)CC(c4ccccc4OC)=NO3)CC2)n1 257289640 PZOKHCVGQFNGTB-RUZDIDTESA-N 465.554 2.617 0 40 JFAB CS(=O)(=O)Nc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 408547637 KMHFAXMDTGEHLL-UHFFFAOYSA-N 452.539 2.568 0 40 JFAB COc1ccccc1N1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc2C)CC1 408597627 ZRDSINIZQIUQKO-UHFFFAOYSA-N 487.622 2.906 0 40 JFAB CCc1ccccc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Br)cc2)C1 408663488 YKLYXOOQNKVLHU-INIZCTEOSA-N 488.338 2.687 0 40 JFAB O=C(O[C@H](C(=O)O)[C@H](OC(=O)c1ccccc1)C(=O)N[C@@H]1C[C@H]2CC[C@H]1C2)c1ccccc1 409376719 AIBNLUOGFDIIBM-JDCPMNFLSA-N 451.475 2.827 0 40 JFAB COC(=O)CCN1CCN(C(=O)c2ccccc2OCc2cn3cccc(C)c3n2)C[C@@H]1C 1632915922 BORRKEUBVVRRNO-IBGZPJMESA-N 450.539 2.931 0 40 JFAB COc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1OC 2316364 AOAVWQLHIOCLOZ-UHFFFAOYSA-N 476.536 2.928 0 40 JFAB O=C(Nc1nnc(C2CC2)s1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1 2660083 FIFXOMOYAVRPKT-UHFFFAOYSA-N 477.612 2.679 0 40 JFAB CSCC[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1cc(F)ccc1F 3306096 CMLCEAVNYWBBSS-OAHLLOKOSA-N 458.508 2.775 0 40 JFAB CN(C)CCCNC(=S)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 6198542 VNTWEVVWUIQKOR-UHFFFAOYSA-N 496.589 2.814 0 40 JFAB Cc1ccc2cc(CN(CCCO)S(=O)(=O)c3c(C)ccc4nsnc34)c(=O)[nH]c2c1 6409541 FNLFYOYUUUPEIX-UHFFFAOYSA-N 458.565 2.723 0 40 JFAB O=C(CN(Cc1ccccc1)C(=O)Cn1nnc2ccccc21)Nc1ccc(N2CCOCC2)cc1 8694379 DPVUJLZMHXTLJD-UHFFFAOYSA-N 484.560 2.935 0 40 JFAB COc1ccc(NC(=O)C2CCN(Cc3ccc(F)cc3)CC2)cc1S(=O)(=O)N1CCOCC1 9062723 PFUVAMFEVFUUIX-UHFFFAOYSA-N 491.585 2.706 0 40 JFAB COc1ccc(NC(=O)c2ccc(NC(=O)c3ccco3)cc2)cc1S(=O)(=O)N1CCOCC1 9415168 JCMIZAYRRFKKDS-UHFFFAOYSA-N 485.518 2.814 0 40 JFAB COc1ccc(CNC(=O)COC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)cc1 9439500 NLOIWLFWPJOFMH-UHFFFAOYSA-N 490.578 2.742 0 40 JFAB C[C@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 9456625 IZXQOHSAJAWQMN-CYBMUJFWSA-N 453.568 2.643 0 40 JFAB CCc1ccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]32)cc1 9674813 LIIFZHXQRFJENU-ROUUACIJSA-N 456.300 2.943 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Oc2coc(CSc3ncccn3)cc2=O)cc1 9829303 RPQJKEAUBOUYRC-UHFFFAOYSA-N 475.548 2.972 0 40 JFAB Cc1ccc(C)c(N2N=C(C(=O)O[C@@H](C)C(=O)NCc3ccc4c(c3)OCO4)CCC2=O)c1 9883892 YENMUCDEFKFRQP-INIZCTEOSA-N 451.479 2.763 0 40 JFAB O=C(Cn1cnc2cc(-c3ccc(Cl)cc3)sc2c1=O)N(C1CC1)[C@@H]1CCS(=O)(=O)C1 9949581 FVOFFGDWVUESDF-MRXNPFEDSA-N 477.995 2.957 0 40 JFAB Cc1nc(S[C@@H](C)C(=O)N[C@H](C)c2ccc(F)cc2)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1 10525698 YCQRMVNXUNHZNL-KGLIPLIRSA-N 473.574 2.952 0 40 JFAB Cc1ccn(CC(=O)N2CCC([C@]3(Cc4cccc(F)c4)NC(=O)N(CC(C)C)C3=O)CC2)n1 11963786 ZVMGHMMFDBFBQJ-VWLOTQADSA-N 469.561 2.759 0 40 JFAB Cn1c(SCC(=O)Nc2ccc3c(c2)OCO3)ncc(C(=O)Nc2ccc(F)cc2)c1=O 12236814 LWPHERJRCQLZJW-UHFFFAOYSA-N 456.455 2.631 0 40 JFAB Cc1nn(C)c(C)c1CCC(=O)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 12767335 RAYFIYDFLOXXFO-UHFFFAOYSA-N 459.399 2.809 0 40 JFAB COc1ccc(-c2noc(CN3CCN(C(=O)C[C@H]4Sc5ccccc5NC4=O)CC3)n2)cc1 14490296 GXHANUZPWNIBFL-HXUWFJFHSA-N 479.562 2.893 0 40 JFAB COc1cc(-c2nnc(NC(=O)CCS(=O)(=O)c3ccc(F)cc3)o2)cc(OC)c1OC 16047968 CRUZQXDUNMWFBO-UHFFFAOYSA-N 465.459 2.704 0 40 JFAB COc1ccc(-c2noc(Cn3cnc4c(nnn4Cc4cccc(Cl)c4)c3=O)n2)cc1OC 16845458 VTRXCVPLGPXKAI-UHFFFAOYSA-N 479.884 2.805 0 40 JFAB COc1ccc([C@H](CNC(=O)N2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)N(C)C)cc1 17121238 XVTBZDBSEGCHHC-QFIPXVFZSA-N 474.627 2.631 0 40 JFAB CCCCC(=O)N1CCN(C(=O)c2cn(C[C@@H]3CCCO3)cc3c(=O)n(-c4ccccc4)nc2-3)CC1 17269804 NDBANPBUIGTBMB-NRFANRHFSA-N 491.592 2.792 0 40 JFAB COc1ccc(Cn2nnnc2[C@@H](c2cc3cc(C)cc(C)c3[nH]c2=O)N2CCOCC2)cc1 19568206 PLAXJPOQMAQNTO-HSZRJFAPSA-N 460.538 2.610 0 40 JFAB O=S1(=O)C[C@H](NCCc2c[nH]c3ccccc23)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)C1 19797262 QLCXZOBMCHHCII-PMACEKPBSA-N 452.985 2.593 0 40 JFAB COCCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 19868268 CCMARIYSHRSPDW-UHFFFAOYSA-N 494.013 2.897 0 40 JFAB O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccccc3)N2C(=O)CN1CCCN1CCOCC1 20758212 VNOCLZBMIJAAMD-BVAGGSTKSA-N 458.562 2.575 0 40 JFAB biogenic O=C(NCc1nnc2ccc(C(F)(F)F)cn12)[C@@H]1CCCCN1S(=O)(=O)c1ccccc1 22423524 BITYGMZIXGVDLQ-INIZCTEOSA-N 467.473 2.608 0 40 JFAB O=C(CN1CCN(CCOc2ccc(Cl)cc2)CC1)Nc1ccccc1C(=O)NC1CC1 22918900 XZVKAJXJDJGCLG-UHFFFAOYSA-N 456.974 2.867 0 40 JFAB O=C(CCc1nnc2n(Cc3ccccc3Cl)c(=O)c3ccccc3n12)NC[C@H]1CCCO1 23643424 XXXFKDXQESQXBK-QGZVFWFLSA-N 465.941 2.974 0 40 JFAB O=C(CNC(=O)CNC(=O)c1ccc(Cl)cc1Cl)NCc1ccc(NC(=O)C2CC2)cc1 24759471 BPNKOGYYCLCVPG-UHFFFAOYSA-N 477.348 2.504 0 40 JFAB CN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)[C@@H]1CC(=O)N(c2cccc(Br)c2)C1 31889611 VGXKKWBROKMIRN-LLVKDONJSA-N 461.341 2.759 0 40 JFAB CN(C)C(=O)c1ccc(CNC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Br)cc2)cc1 32905512 OQHSGQXBDITMQC-LJQANCHMSA-N 494.411 2.620 0 40 JFAB CC(C)(C)c1nc(CN2CCN(CC(=O)N(CCC(N)=O)c3ccc(F)cc3)CC2)cs1 32935690 OHVIAARDXXHMJO-UHFFFAOYSA-N 461.607 2.606 0 40 JFAB CC(C)CNC(=O)CCn1c(=O)c2ccccc2n2c(SCC(=O)NCc3cccs3)nnc12 33170001 JKNYOIOJNPHNQF-UHFFFAOYSA-N 498.634 2.677 0 40 JFAB C[C@H](C(=O)N1CCc2ccccc21)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 36386985 XYGJNDTUZAIZHN-MRXNPFEDSA-N 467.513 2.990 0 40 JFAB O=C(NCc1ccccc1Cn1ccnc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 40023595 ZNPCTWBGCPUQDT-HXUWFJFHSA-N 456.543 2.788 0 40 JFAB Cc1cc(=O)c(C(=O)NCCCN2CCN(Cc3ccccc3)CC2)nn1-c1ccccc1F 43829599 FUEXOOLYQCOZRV-UHFFFAOYSA-N 463.557 2.618 0 40 JFAB O=C(Cn1cnc2c(nnn2Cc2cccc(C(F)(F)F)c2)c1=O)Nc1cc(F)ccc1F 44837056 DBHWBUOKPRDOMT-UHFFFAOYSA-N 464.354 2.972 0 40 JFAB COc1ccccc1CNC(=O)C(=O)NC[C@H](c1ccco1)N1CCN(c2ccc(F)cc2)CC1 56945604 ASSQWZYPNDKZCN-JOCHJYFZSA-N 480.540 2.723 0 40 JFAB CCn1cc(C(=O)N2CCC(C)CC2)c(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)n1 67337274 ODQUDTWGWXNPSO-UHFFFAOYSA-N 480.034 2.939 0 40 JFAB Cc1cccc(N2CCN(S(=O)(=O)c3nn(C)cc3C(=O)Nc3ccc4c(c3)OCO4)CC2)c1C 67338129 AUGBZNWQRQBNPG-UHFFFAOYSA-N 497.577 2.529 0 40 JFAB Cc1ccnc2nc(C(=O)Nc3ccc(S(=O)(=O)N[C@H](C)[C@@H]4C[C@H]5CC[C@H]4C5)cc3)nn12 104894508 ZEHKJVUNCRHZCA-DRMAHVMPSA-N 454.556 2.788 0 40 JFAB O=C(NC[C@H]1CCCO1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1 144004868 AURILOUBZCPVJZ-MJGOQNOKSA-N 467.385 2.634 0 40 JFAB O=S(=O)(c1ccccc1)[C@@H]1[C@H](S(=O)(=O)c2ccccc2)[C@H]2C=C[C@@]1(CO[C@@H]1CCCCO1)O2 222046749 OFBFJNHQORNRNK-RMRNXIRCSA-N 490.599 2.922 0 40 JFAB CCCc1ccc(OCCNC(=O)CN(c2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1 223660610 IOBFICLCNFGRKK-UHFFFAOYSA-N 450.557 2.618 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 224159410 KCFUYHIAFBQWNG-HXUWFJFHSA-N 475.611 2.713 0 40 JFAB CS(=O)(=O)N(CC(=O)NCCSC1CCCC1)c1ccc(I)cc1 225387221 YLPWJQNPGNWVQB-UHFFFAOYSA-N 482.409 2.849 0 40 JFAB CC[C@H](C(=O)NC[C@H]1COc2ccccc2O1)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 260890316 BVSYVZBRJKVJAB-JKSUJKDBSA-N 468.959 2.849 0 40 JFAB CC[C@H](C(=O)NC[C@H]1COc2ccccc2O1)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 260903525 PGKGBEWVJSZWTM-DOTOQJQBSA-N 468.959 2.849 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccsc3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC 408991449 XKLSYAIBBVNRDO-ACEGTKJHSA-N 470.572 2.877 0 40 JFAB COc1cccc(/C=C2/SC(=O)N(CC(=O)O)C2=O)c1OCC(=O)Nc1ccc(F)cc1 409135903 WJWSKMJIDVXTPS-CXUHLZMHSA-N 460.439 2.973 0 40 JFAB COc1ccc(N2C(=O)[C@@H]3[C@H](Cc4ccc(O)cc4)N[C@@]4(C(=O)Nc5ccccc54)[C@H]3C2=O)cc1 504643301 PWTFGVIMUBDNDD-IILZIBOQSA-N 469.497 2.569 0 40 JFAB biogenic C[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)N1C(=O)c2ccccc2C1=O 958059 VUYCWWPPGLDOSK-AWEZNQCLSA-N 450.476 2.506 0 40 JFAB COc1cc(C(=O)NCC(=O)OCC(=O)Nc2cc(Cl)cc(Cl)c2)cc(OC)c1OC 1911425 QEGWUPSCOIPHSR-UHFFFAOYSA-N 471.293 2.931 0 40 JFAB COc1ccc(CNC(=O)COC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)cc1OC 3334373 NVKGIVIEDSRIML-UHFFFAOYSA-N 474.469 2.978 0 40 JFAB COC[C@H](C)n1c(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)nc2ccccc2c1=O 3402966 DRBMMJVJAKJIAL-AWEZNQCLSA-N 484.534 2.816 0 40 JFAB O=C(CSc1nnc(-c2cccs2)n1C[C@H]1CCCO1)NN1C(=O)NC2(CCCCC2)C1=O 3407356 SPWSAYITOJQGKX-CQSZACIVSA-N 490.611 2.564 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CN1C(=O)N[C@](C)(c2cccc3ccccc23)C1=O 8645314 LAKUVBMPUJRBOS-RUZDIDTESA-N 494.573 2.804 0 40 JFAB O=C(CCC(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)c1ccc2c(c1)OCCCO2 8724389 YATUOOXMOYZERT-WOJGMQOQSA-N 484.574 2.956 0 40 JFAB O=C(NC[C@H](c1ccco1)N1CCCCC1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 8855728 HHDDOLQCDYQCMB-LJQANCHMSA-N 482.002 2.911 0 40 JFAB CC(C)C[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O 8876187 QEUQCYFCAJLSKJ-NHCUHLMSSA-N 462.506 2.570 0 40 JFAB biogenic C[C@H]1c2cc3c(cc2C2(CCCC2)CN1CC(=O)Nc1cccc(S(N)(=O)=O)c1)OCCO3 8988692 VVZSXBAQKQRWJL-INIZCTEOSA-N 471.579 2.932 0 40 JFAB C[C@@H]1Oc2ccccc2C(=O)N(CC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)C1=O 9409604 IOAJMDFPFWCRKQ-KRWDZBQOSA-N 470.547 2.884 0 40 JFAB CCN(CC)C1=NC(=O)[C@@H](CC(=O)Nc2cccc(C(=O)NC[C@@H](O)c3ccccc3)c2)S1 9536991 GCOWSSAMBBAIET-WOJBJXKFSA-N 468.579 2.818 0 40 JFAB O=C(CSc1nnc(N2CCCC2)n1-c1cccc(Cl)c1)N1CCN(c2ncccn2)CC1 9798079 LCXLIVPPVHGSLU-UHFFFAOYSA-N 485.017 2.752 0 40 JFAB CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)Nc1ccc(N2CCOCC2)cc1 9847195 FKZYGAIPUMSQPI-HSZRJFAPSA-N 489.594 2.626 0 40 JFAB CN(C)CCCNC(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1 10111354 XSFPJYROLHBOQR-UHFFFAOYSA-N 454.390 2.712 0 40 JFAB O=S(=O)(c1ccc2ccccc2c1)N1CCN(c2ccc(NC[C@@H]3CCCO3)nn2)CC1 10213304 CBMIKNRPPHCMCE-FQEVSTJZSA-N 453.568 2.732 0 40 JFAB Cc1cc(NC(=O)COc2ccccc2C)n(-c2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)n1 12444284 NMOMQOVGZYDJRY-UHFFFAOYSA-N 455.478 2.929 0 40 JFAB Cc1ccc(NC(=O)[C@H](CCS(C)(=O)=O)N2C(=O)c3ccccc3C2=O)c(Br)c1 12799925 RXJWJJAPEKLYSD-KRWDZBQOSA-N 479.352 2.796 0 40 JFAB CC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)NC1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 13565711 DEDLXTIDNDLOQJ-VWLOTQADSA-N 497.592 2.996 0 40 JFAB CC(=O)N1CCc2cc(NC(=O)CCNS(=O)(=O)c3ccc(OC(F)(F)F)cc3)ccc21 14198599 NOFITEDLRASALK-UHFFFAOYSA-N 471.457 2.801 0 40 JFAB Cn1ccnc1[C@@H](NC(=O)CCNS(=O)(=O)c1ccc(Br)cc1)c1ccc(F)cc1 14400491 SXAJSJPNPGZWBP-IBGZPJMESA-N 495.374 2.896 0 40 JFAB CC(=O)Nc1ccc(NC(=O)CSc2nnc([C@@H](C)N3C(=O)COc4ccccc43)n2C)cc1 15019026 WFOFEPXDAAUDNX-CQSZACIVSA-N 480.550 2.991 0 40 JFAB CC[C@@H](C)N1C(=O)[C@@H]2[C@@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O 16022174 QSTHZYIDJKOOMJ-HCRVJICOSA-N 498.377 2.916 0 40 JFAB COC(=O)c1cc(CNC(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)ccc1OC 18061177 KPRGTZAYZJGZQD-UHFFFAOYSA-N 474.579 2.905 0 40 JFAB CCn1c(SCC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)nnc1[C@H](C)NC(=O)c1ccccc1 18201371 GGXWGKLUBDKHQX-HNNXBMFYSA-N 493.593 2.710 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccccc3-n3ccnc3)C2)cc1 20112753 YMDMCIVAVIUTTQ-LJQANCHMSA-N 454.552 2.598 0 40 JFAB CN(C)S(=O)(=O)N(C)c1ccc(C(=O)Nc2ccccc2C(=O)NCc2cccnc2)cc1 20245856 YYAKIUHAGWPAFM-UHFFFAOYSA-N 467.551 2.507 0 40 JFAB CCOC(=O)N1CCN(c2nc3nnnn3c3sc4c(c23)CCN(Cc2ccccc2)C4)CC1 20504013 QXFABFVZKJGKDN-UHFFFAOYSA-N 478.582 2.571 0 40 JFAB COc1cccc(N(CC(=O)Nc2ccccc2C(=O)NCc2ccco2)S(C)(=O)=O)c1 20568066 HZRFHZUOGMAXRX-UHFFFAOYSA-N 457.508 2.623 0 40 JFAB C[C@@H](C(=O)Nc1ccccc1C(=O)c1ccccc1)N1CCCN(CC(=O)N2CCCC2)CC1 22913368 DFMLYVBVLHTRPZ-NRFANRHFSA-N 462.594 2.875 0 40 JFAB CC1CCN(S(=O)(=O)c2ccc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2)CC1 23873041 SZRXNLAEEQEFQG-UHFFFAOYSA-N 485.606 2.794 0 40 JFAB CC[C@H](C)[C@H](NC(=O)c1ccccc1)C(=O)N1CCN(Cc2nc(N)c3ccccc3n2)CC1 24498275 RJUJTKJEIQUQRD-MBSDFSHPSA-N 460.582 2.701 0 40 JFAB COC(=O)c1cc(-c2ccc(C)cc2)n(-c2nc3c(c(=O)n(C)c(=O)n3C)n2CCc2ccccc2)n1 32937914 JFFHJIKFZAYERA-UHFFFAOYSA-N 498.543 2.624 0 40 JFAB C[C@H](CCc1ccccc1)NC(=O)CN1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 36386236 AQSIQKCZNXJBJD-GOSISDBHSA-N 494.455 2.893 0 40 JFAB C[C@@H](c1nnc(-c2ccccc2)o1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 36440964 NOYIXOKIQOKWJW-KRWDZBQOSA-N 470.551 2.965 0 40 JFAB CCN(CC(=O)NCCc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(Br)cc1 39985325 ZITAYGCDPVCRDQ-UHFFFAOYSA-N 485.400 2.836 0 40 JFAB C[C@H](NC(=O)CNC(=O)[C@H]1c2ccccc2C(=O)N1Cc1ccccc1)c1ccc(-n2cncn2)cc1 48312606 DQABBWOYAFILQE-AFMDSPMNSA-N 494.555 2.958 0 40 JFAB COc1ccc(C)cc1N1C[C@@H](C(=O)N2CCN(C(=O)c3ccccc3Cl)CC2)CC1=O 49597316 SMRTUAMQUPPOIF-KRWDZBQOSA-N 455.942 2.995 0 40 JFAB Cc1ccccc1Cn1c(N2CCN(Cc3c(F)cccc3Cl)CC2)nc2c1c(=O)[nH]c(=O)n2C 56952632 MTGFWJOGQZIZFF-UHFFFAOYSA-N 496.974 2.895 0 40 JFAB COc1ccc(CNC(=O)Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3sccc32)cc1 57426527 FLOPTIOZAJVFPH-UHFFFAOYSA-N 453.495 2.737 0 40 JFAB COc1cc(NC(=O)Cn2nc3n(CCc4ccccc4)c(=O)c4ccccc4n3c2=O)cc(OC)c1 64580804 COXFOOBWSSPUBK-UHFFFAOYSA-N 499.527 2.710 0 40 JFAB O=C(COC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl)c1ccc2c(c1)OCCO2 89800337 OOJGJVGJCSBAJY-UHFFFAOYSA-N 465.911 2.935 0 40 JFAB COc1cc2c(cc1OC)CC(=O)N(CC(=O)N1CCC(NC(=O)OC(C)(C)C)CC1)C=C2 96232780 DNTOXDAAOFXCKL-UHFFFAOYSA-N 459.543 2.575 0 40 JFAB CCC(C)(C)NC(=O)[C@@H]1N(C2CCCC2)C(=O)[C@H]2[C@@H](C(=O)NCc3cccs3)[C@H]3C=C[C@@]21O3 100435306 OFTGLLBKGULVDB-LAMKJYLKSA-N 471.623 2.762 0 40 JFAB COc1cc(-c2nc3c(=N)n(-c4cccc(C(F)(F)F)c4)c(=O)[nH]c3c(=O)[nH]2)cc(OC)c1OC 100937065 FJYRQCWKTPOQEG-UHFFFAOYSA-N 489.410 2.593 0 40 JFAB Cc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1-c1cc2c(o1)CCN(S(C)(=O)=O)C2 209400868 YDZHOVOPBMIATL-UHFFFAOYSA-N 469.567 2.943 0 40 JFAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 222623732 WBLFCZHLWNFODX-QFIPXVFZSA-N 493.601 2.932 0 40 JFAB CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 222891538 YGUDTRMNNSXPHZ-KRWDZBQOSA-N 466.003 2.620 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O 222978756 YBEKQSCBMMDDKH-GOSISDBHSA-N 493.601 2.934 0 40 JFAB COc1ccc(CNS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)c(OC)c1OC 223364678 OUNBPPSHDLTZQZ-UHFFFAOYSA-N 498.970 2.948 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O 223859116 ZOFQUYNIKSIYAX-GOSISDBHSA-N 493.601 2.934 0 40 JFAB C[C@H](NC(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 223884366 KDJZMYWWHSWTRF-AWEZNQCLSA-N 474.551 2.792 0 40 JFAB Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)s1 224228401 NRUKHEGBXHIMPR-UHFFFAOYSA-N 457.581 2.605 0 40 JFAB CS(=O)(=O)N(CCCC(=O)NCc1ccc(CN2CCCC2=O)cc1)c1ccc(F)c(F)c1 225241626 IVEVJQQGSSGRGY-UHFFFAOYSA-N 479.549 2.950 0 40 JFAB O=C(C[C@H]1CN(C(=O)c2ccnc(N3CCCC3)c2)CC[C@@H]1Oc1ccc(F)cc1)N1CCOCC1 257325351 WSOWOVJLJXGTIG-URXFXBBRSA-N 496.583 2.980 0 40 JFAB CCOc1ccc(N([C@@H](CC)C(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)cc1 260937197 PNLXVINUXSCWEP-IERDGZPVSA-N 482.624 2.911 0 40 JFAB O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Br)cc2)C1)Nc1ccc(Cl)cc1 408658818 RMGDKJBFVSUMGE-ZDUSSCGKSA-N 494.729 2.778 0 40 JFAB CCOc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)ccc1O 409033461 LJIRDBVDOPYZIR-PZHBDVNGSA-N 464.543 2.903 0 40 JFAB CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1 409154070 NQFLGDACNIEWHU-UHFFFAOYSA-N 453.524 2.745 0 40 JFAB O=C1CCCN1CCCOc1cccc(CN2CCOC[C@](O)(COc3ccc(F)cc3)C2)c1 585272307 MCLIBMFRWOQIDA-SANMLTNESA-N 472.557 2.859 0 40 JFAB O=C1CCCN1CCCOc1cccc(CN2CCOC[C@](O)(COc3cccc(F)c3)C2)c1 585273817 UUBXUQUWKVEJMD-SANMLTNESA-N 472.557 2.859 0 40 JFAB CN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)COc3ccccc3)CCO2)C1=O 643556510 KYJGSLZBTLNFQS-SANMLTNESA-N 452.551 2.927 0 40 JFAB COc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3cccs3)cc2)nn1 2067121 IPEUGJBDKNLSQK-UXBLZVDNSA-N 475.577 2.874 0 40 JFAB Cc1oc2cc3oc(=O)c(CC(=O)NCC(=O)NCC(=O)O)c(C)c3cc2c1-c1ccccc1 2119486 GLFXOUSUKUYWJA-UHFFFAOYSA-N 462.458 2.683 0 40 JFAB biogenic CCOc1ccc2nc(SCC(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)[nH]c2c1 6153375 JFEKXSFZXVGBRA-UHFFFAOYSA-N 460.581 2.587 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)cc1 8718858 XJAJYSBHEBCBFI-UHFFFAOYSA-N 462.952 2.573 0 40 JFAB Cc1cc(C)n2nc(SCc3ccccc3C(=O)N3C[C@H](C(N)=O)Oc4ccccc43)nc2n1 8748019 KEANIYIGIMWGNQ-HXUWFJFHSA-N 474.546 2.927 0 40 JFAB COc1cc(-c2nc(CCNS(=O)(=O)c3c(C)noc3C)cs2)cc(OC)c1OC 9129901 ZWOIYICBHPSIFX-UHFFFAOYSA-N 453.542 2.962 0 40 JFAB COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)c2ccc(-n3cnnn3)cc2)c1 9254495 CQVSJOOPHZMYFN-UHFFFAOYSA-N 450.480 2.724 0 40 JFAB Cc1c(-c2ccccc2)sc(NC(=O)CSc2nnc(N)[nH]2)c1C(=O)N1CCOCC1 9257575 PWQXAZSUAADSIA-UHFFFAOYSA-N 458.569 2.627 0 40 JFAB CC(C)c1ccccc1-n1c(SCC(=O)N[C@@H]2CCS(=O)(=O)C2)nc2ccccc2c1=O 9395280 FGQPEWZHCDTKCS-MRXNPFEDSA-N 471.604 2.905 0 40 JFAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1 9450022 MFHYIXMYOGSLMT-JOCHJYFZSA-N 482.606 2.936 0 40 JFAB O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 9465362 NAHJLKSNQLFHME-UHFFFAOYSA-N 481.578 2.945 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)Nc2sc3c(c2C(=O)N2CCOCC2)CCCC3)cc1 9507292 IXARNBUPFPFVAR-UHFFFAOYSA-N 463.581 2.859 0 40 JFAB C[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)C1=O 9594749 KCPUXQONMZPABQ-MHECFPHRSA-N 453.470 2.728 0 40 JFAB CCOC(=O)C1=C(COC(=O)c2ccc(CN3CCCC3=O)cc2)NC(=O)N[C@H]1c1ccccc1 9726634 OWINBCQNRLXAHU-QHCPKHFHSA-N 477.517 2.837 0 40 JFAB CCC(=O)N(c1nnc(SCC(=O)c2ccc(N(C)S(C)(=O)=O)cc2)s1)C1CC1 9765177 OUXPJHWCXYWKKN-UHFFFAOYSA-N 454.599 2.814 0 40 JFAB COC(=O)C1=C(C(=O)c2ccc(Br)cc2)[C@H](c2ccc(C(=O)OC)cc2)n2nnnc2N1 10232016 ZVZYNLCYCKGDNI-KRWDZBQOSA-N 498.293 2.547 0 40 JFAB Cn1c(=O)c2c(SCC(=O)Nc3ccccc3F)nc(-c3cccs3)nc2n(C)c1=O 11758303 PDGGJXXQRUFZCH-UHFFFAOYSA-N 457.512 2.626 0 40 JFAB CC(C)c1ccc(-c2nnn(CC(=O)NCC(=O)Nc3ccccc3Br)n2)cc1 12800788 WQUYDRKRYIGFOI-UHFFFAOYSA-N 457.332 2.981 0 40 JFAB O=C(Cn1nc(-c2ccccc2)c2sc(N3CCOCC3)nc2c1=O)c1ccc2c(c1)OCO2 13037150 NWAXNUIMPUHCJY-UHFFFAOYSA-N 476.514 2.968 0 40 JFAB CC(C)c1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1 13149623 QPRIIDZBESTXDL-UHFFFAOYSA-N 474.579 2.883 0 40 JFAB O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N(Cc1cccs1)C[C@H]1CCCO1 13164653 DSZQFYGKARMWFK-GOSISDBHSA-N 450.582 2.590 0 40 JFAB COc1ccc(N(CC(=O)NCCSCc2ccccc2F)S(C)(=O)=O)cc1OC 13649835 WBHGOTAMUJRXNW-UHFFFAOYSA-N 456.561 2.659 0 40 JFAB CCSc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCCC2)s1 14740036 ITROZSHEDIXQHH-UHFFFAOYSA-N 497.668 2.914 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCN(c2cccc(C)c2C)CC1 15964236 ZUMZETZYWIETNS-UHFFFAOYSA-N 457.596 2.595 0 40 JFAB CCCC(=O)Nc1ccc(S(=O)(=O)NCCn2nc(-c3ccc(F)cc3)ccc2=O)cc1 17269584 MZGIXCDJEZRKCZ-UHFFFAOYSA-N 458.515 2.767 0 40 JFAB CCOC(=O)[C@H]1CCCN(C(=O)CSc2nnc(COc3ccc(Cl)cc3)n2C)C1 29851114 PHQMWINYRRTBHC-AWEZNQCLSA-N 452.964 2.941 0 40 JFAB CN(CC(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1)Cc1ccc(Cl)cc1Cl 31053053 RBYLRTBFWBKACI-NRFANRHFSA-N 478.376 2.936 0 40 JFAB COc1ccc(C(=O)Cn2c(=O)nc(-c3ccco3)c3nc(N4CCOCC4)sc32)cc1OC 32615658 QQYXHOSTVNAVNY-UHFFFAOYSA-N 482.518 2.850 0 40 JFAB COC(=O)[C@H](c1ccccc1Cl)N1CCN(C(=O)CCNC(=O)c2cccc(C)c2)CC1 32882056 QZODVCNHVHUCQV-QFIPXVFZSA-N 457.958 2.827 0 40 JFAB COc1ccc(OC)c(CN2CCN(C(=O)NCc3ccc(N4CCCC4=O)cc3)CC2)c1 32891563 GWOHFYZWCGUIEI-UHFFFAOYSA-N 452.555 2.858 0 40 JFAB COc1cc(OC)cc(-c2noc(Cn3cnc4c(nnn4-c4cccc(Cl)c4)c3=O)n2)c1 38486765 ROGLICWLBCAUEB-UHFFFAOYSA-N 465.857 2.746 0 40 JFAB C[C@@H]1CCCCN1c1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1ccc(Br)cc1)CC(=O)N2 40389012 NFSBORBXHQFVKS-RISCZKNCSA-N 460.332 2.976 0 40 JFAB COC(=O)c1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(OC)cc3)c(=O)c3sccc32)cc1 67694818 FOLAMGJOFPULKQ-UHFFFAOYSA-N 479.514 2.707 0 40 JFAB O=C1C[C@@H](NCCCCCCCN[C@@H]2CC(=O)N(c3ccccc3)C2=O)C(=O)N1c1ccccc1 100163848 RGLJLKSNXYEGNC-DHIUTWEWSA-N 476.577 2.780 0 40 JFAB COC(=O)[C@@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C/c3ccc(C(F)(F)F)cc3)c(=O)n12 102813768 VUAAVCRHCIHOHE-PFXFWSGPSA-N 474.460 2.878 0 40 JFAB CNS(=O)(=O)c1ccc(C)c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3c(C)cc(C)cc3C)C2)c1 222566417 UCABEZZSCOPZNW-IBGZPJMESA-N 493.651 2.868 0 40 JFAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 223216876 RSMBJLZEFRMWGS-INIZCTEOSA-N 491.997 2.818 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 223706611 CEHQQSDCCPUMOA-OAHLLOKOSA-N 469.966 2.799 0 40 JFAB C[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1)c1ccc(S(C)(=O)=O)cc1 223867323 QDNVCILTQHUNII-SIKLNZKXSA-N 492.663 2.942 0 40 JFAB CCCc1ccc(OCCNC(=O)[C@@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1 224114860 KNSPAFBHNAEWKT-QGZVFWFLSA-N 462.568 2.760 0 40 JFAB COc1cccc(N(CC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1 224154046 YIBOLGILSKROSU-FQEVSTJZSA-N 489.638 2.959 0 40 JFAB CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 225439341 NSBMDYQOPDFFKU-JOCHJYFZSA-N 477.602 2.968 0 40 JFAB COCCCNC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1 225522890 LMAQIBNFBJCHGR-LJQANCHMSA-N 473.595 2.801 0 40 JFAB C[C@H]1C[C@@H](C)CN(c2cc(N3CCCCC3)nc(NC(=S)NCCN3CCOCC3)n2)C1 225903512 MKCASGNJAVRCMU-KDURUIRLSA-N 461.680 2.568 0 40 JFAB CCCCN1C(=O)[C@H]2[C@H](C1=O)[C@@]1(N[C@H]2[C@H](O)c2ccc(Cl)cc2)C(=O)Nc2ccccc21 248213029 FCCFRZPQNNQUST-UXRROIJYSA-N 453.926 2.594 0 40 JFAB CN(C)CC(=O)N[C@@H]1C[C@@H](Oc2cccc(C(F)(F)F)c2)[C@H](O)[C@H]1N(C)Cc1ccccc1 257286201 PKSGTTMRVIZSDC-SCPDWHHUSA-N 465.516 2.764 0 40 JFAB COc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)NC[C@@H]1CCCO1)Cc1ccccc1 408636137 LPDDAWWNWIBADK-SFHVURJKSA-N 452.960 2.835 0 40 JFAB CC(=O)N1CCN(CC2(O)CCN(c3ccc(C)cc3)CC2)C[C@](O)(COc2ccc(C)c(C)c2)C1 585282477 KTDYENAPWGYJII-GDLZYMKVSA-N 495.664 2.917 0 40 JFAB CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(OCC(=O)N2CCCCCC2)c(OC)c1 828115 PHYOHUXOLWDRAD-OAQYLSRUSA-N 461.584 2.833 0 40 JFAB CCOC(=O)[C@H]1CCCN(CC(=O)Nc2c(C(=O)OC)[nH]c3ccc(Br)cc23)C1 4337067 WPNVZZJYESBSJQ-LBPRGKRZSA-N 466.332 2.931 0 40 JFAB CCOC(=O)c1sc(NC(=O)CSc2nnc(-c3sc(N)nc3C)n2C)nc1C 6147824 FWRYDFFUWARPER-UHFFFAOYSA-N 453.575 2.502 0 40 JFAB Cc1nn([C@H](C)CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c(C)c1Br 8397222 BJJIXMMGTPEAGU-CQSZACIVSA-N 469.405 2.747 0 40 JFAB CCCn1nc(C(=O)OCC2=C(C(=O)OCC)[C@H](c3cccs3)NC(=O)N2)c2ccccc2c1=O 8724036 RLSOABANUMNPAS-FQEVSTJZSA-N 496.545 2.896 0 40 JFAB COC(=O)[C@@H](C)Sc1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1-c1cccc(OC)c1 8966368 XISUNFCTYONQTJ-CQSZACIVSA-N 476.580 2.847 0 40 JFAB O=C(NCc1ccc(N2CCOCC2)nc1)c1nn(Cc2ccccc2)c(=O)c2ccccc12 9376590 KWHVNHQSBMWYCZ-UHFFFAOYSA-N 455.518 2.606 0 40 JFAB CSCC[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NCCc1ccc(Cl)cc1 9492425 NVHVPUDLWMVTQZ-SFHVURJKSA-N 485.027 2.870 0 40 JFAB COCCn1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 9574151 RCOWAHGNQJLHAW-UHFFFAOYSA-N 475.524 2.887 0 40 JFAB O=C(N[C@H]1CCN(Cc2ccccc2)C1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9591534 HMUGDDKAKPTUJU-QFIPXVFZSA-N 499.633 2.639 0 40 JFAB O=C(COC(=O)c1cc(Cl)cc(Cl)c1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 9664540 ZNHYDGYGRNRWKL-UHFFFAOYSA-N 473.334 2.810 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)NCCc3c[nH]c4ccccc34)CC2=O)cc1 9672080 NPKZRYNQPKWQKR-LJQANCHMSA-N 482.606 2.910 0 40 JFAB COc1ccc(N2C[C@@H](C(=O)O[C@H](C)C(=O)N3CCCc4ccccc43)CC2=O)c(OC)c1 11834739 QMOMCKUPQAEBSA-AEFFLSMTSA-N 452.507 2.968 0 40 JFAB Cc1cc(N2CCCCS2(=O)=O)cc(C)c1S(=O)(=O)Nc1ccc2c(c1)OCCO2 11906632 XRGZYEAZAIKQJA-UHFFFAOYSA-N 452.554 2.805 0 40 JFAB Cn1c(=O)c2c(SCC(=O)Nc3ccc(N4CCCC4)cc3)nc(C(C)(C)C)nc2n(C)c1=O 12521998 MZYXPOLZPCDPKY-UHFFFAOYSA-N 482.610 2.656 0 40 JFAB Cn1ccnc1[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccccc1 12529844 RYGISPNINUROHC-HXUWFJFHSA-N 474.970 2.614 0 40 JFAB COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)Nc2c(C(C)C)n(C)n(-c3ccccc3)c2=O)c1 12560739 KAOGEYDCCOBYTP-UHFFFAOYSA-N 487.534 2.673 0 40 JFAB COC(=O)C[C@@H](NC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)c1ccccc1 12918372 BNBBOBCZFHZLCE-MRXNPFEDSA-N 476.459 2.780 0 40 JFAB CCOC(=O)c1[nH]c(CN2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)c(C(=O)OCC)c1C 13096059 MYZKSXVCCMWQOG-UHFFFAOYSA-N 491.610 2.800 0 40 JFAB Cc1ccc(CNC(=O)Cn2c(=O)c3c(ncn3CC(C)C)n(Cc3ccccc3)c2=O)cc1 13102558 PRUVLNRSILQTHI-UHFFFAOYSA-N 459.550 2.689 0 40 JFAB O=C(COC(=O)C[C@@H]1OC(=O)c2ccccc21)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 14359860 OPBOYLICUMCHFI-FQEVSTJZSA-N 472.519 2.645 0 40 JFAB CCn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)Nc1ncc(C)s1 15019856 QAGLKQOVOBQWAF-UHFFFAOYSA-N 466.614 2.760 0 40 JFAB Cc1cc(C)nc(-n2cc([C@@H]3NC(=O)N[C@](O)(C(F)(F)F)[C@@H]3C(=O)c3ccccc3)c(C)n2)n1 15229606 ZNXVANKPHMKNAI-XGHQBKJUSA-N 474.443 2.691 0 40 JFAB CN1CCN(c2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)cc2)CC1 15613275 ALXGRFJSUHYSMN-SFHVURJKSA-N 460.575 2.617 0 40 JFAB CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCCC[C@@H]2C(N)=O)c1 16680189 JWCCHNXQUDYCGE-GOSISDBHSA-N 453.923 2.784 0 40 JFAB CSc1nc2nc(C)c(CCC(=O)N3CCN(CC(=O)Nc4c(C)cccc4C)CC3)c(C)n2n1 18127485 SJNHSANYEKVIMN-UHFFFAOYSA-N 495.653 2.795 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)N[C@H](C)c2ccc(OC)c(OC)c2)cc1 20021201 YAPNGBWTFBOXIC-MRXNPFEDSA-N 450.557 2.991 0 40 JFAB CCOC(=O)C1=C(CS(=O)(=O)c2ccc(Cl)cc2)NC(=O)N[C@@H]1c1ccccc1OC 20328346 IYZNHFGJOZLLQK-LJQANCHMSA-N 464.927 2.994 0 40 JFAB CCCN1CCN(C(=O)CSc2nnc(-c3ccc(I)cc3)o2)CC1 22873746 VWHXOAIWTWBDHE-UHFFFAOYSA-N 472.352 2.988 0 40 JFAB O=C(CN1CCN(Cc2nc3ccccc3s2)CC1)NCc1ccc(CN2CCOCC2)cc1 23248505 RVIFOIOHUVZQTP-UHFFFAOYSA-N 479.650 2.563 0 40 JFAB COc1ccc(-c2noc(CN3CCN(C(=O)NCCc4ccc(OC)c(OC)c4)CC3)n2)cc1 25224195 YFYSUGUGLBGFHB-UHFFFAOYSA-N 481.553 2.832 0 40 JFAB COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc(S(=O)(=O)NCc2cccs2)c1 25418048 HUCDBOLMUYJKFN-FQEVSTJZSA-N 458.561 2.741 0 40 JFAB CN(C)S(=O)(=O)c1ccc(C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2)cc1 26770653 FEVPWVNKYYOXAP-QHCPKHFHSA-N 485.606 2.512 0 40 JFAB COc1ccc([C@H](CNC(=O)c2ccccc2S[C@H]2CCS(=O)(=O)C2)N2CCOCC2)cc1 32820484 UCZUIVQKLLSCND-UNMCSNQZSA-N 490.647 2.778 0 40 JFAB O=C(NCc1ccc(Cn2cncn2)cc1)N1CCN(CCOc2ccccc2Cl)CC1 32889778 DIHDAZILLMDTIK-UHFFFAOYSA-N 454.962 2.886 0 40 JFAB COc1ccc([C@H]2CC(c3ccccc3)=NN2[C@@H]2NC(=O)[C@H]([C@H]3SC(=O)NC3=O)S2)cc1 35053107 CLOVYWLAWYKJIL-IIMDRIAPSA-N 468.560 2.713 0 40 JFAB CCOC(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)c3c(C)[nH]c4ccccc34)CC2)cc1 35529794 OUNVZNOKYUOKGO-UHFFFAOYSA-N 469.563 2.842 0 40 JFAB COc1cc(OC)cc(OCC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2OC)c1 44950084 ISFNNAFHKCZQAV-UHFFFAOYSA-N 450.513 2.514 0 40 JFAB COc1ccc(C(=O)NC(=S)NCc2ccc(-c3nn4c(C)nnc4s3)cc2)c(OC)c1 57313021 UJRYMAQUBAJORB-UHFFFAOYSA-N 468.564 2.983 0 40 JFAB CC(=O)c1ccc(N2CCN(CC(=O)Nc3cccc(C(=O)N4CCSCC4)c3)CC2)cc1 58157463 UYEISNMZEBZFDF-UHFFFAOYSA-N 466.607 2.839 0 40 JFAB COc1cccc(-n2cc(CNC(=O)CCCN3C(=O)c4ccccc4N4C(=O)CC[C@@]34C)nn2)c1 62580372 SVBGGLIRFSVSBM-SANMLTNESA-N 488.548 2.671 0 40 JFAB COc1ccc(Cn2c(=O)c3sccc3n(CC(=O)NCc3ccc(OC)c(OC)c3)c2=O)cc1 67694825 MKNXFZDNFYQJFP-UHFFFAOYSA-N 495.557 2.615 0 40 JFAB O=C1[C@H]2CCCC[C@@H]2C(=O)N1CN1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1 102991294 HKYKKJDJWISTLE-GJZGRUSLSA-N 493.935 2.798 0 40 JFAB CCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(C)S(C)(=O)=O 223187760 YPZBDNHWAJOGNZ-HSZRJFAPSA-N 491.629 2.963 0 40 JFAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1ccc(OC)c(OC)c1OC 223545586 JCARROSYSNMCHL-GOSISDBHSA-N 466.556 2.582 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C 223874222 SAPCBSHXGZRTNI-KRWDZBQOSA-N 496.580 2.521 0 40 JFAB CSc1ccc(S(=O)(=O)NCCOc2cccc(C)c2C)cc1C(=O)N1CCOCC1 223940915 LHTBDJADDHHJBH-UHFFFAOYSA-N 464.609 2.855 0 40 JFAB Cc1ccc(CN2CCC(C(=O)NCCOc3ccc(S(=O)(=O)N(C)C)cc3)CC2)cc1 224247286 USHABKSUPMBTJS-UHFFFAOYSA-N 459.612 2.653 0 40 JFAB Cc1c(Cl)cccc1N(CC(=O)NCc1cccc(CN2CCOCC2)c1)S(C)(=O)=O 224715325 QDTOCCUBKDYQPW-UHFFFAOYSA-N 466.003 2.563 0 40 JFAB COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c(OC)c1OC 225488354 WSBHBTGDCREUPC-UHFFFAOYSA-N 466.531 2.569 0 40 JFAB C[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 408587110 BLICCEAGAIZCPA-GOSISDBHSA-N 481.574 2.580 0 40 JFAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1Cl 408595399 RSJKMTYEKLQLPL-CQSZACIVSA-N 455.939 2.503 0 40 JFAB Cc1cccc(NC(=O)c2ccccc2NC(=O)CSc2nnc(CN3CCOCC3)n2C)c1 408600250 XJZUHOJECFBFNK-UHFFFAOYSA-N 480.594 2.939 0 40 JFAB CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccccc4OC)c(=O)n32)cc1OCC 408939751 UFSPUTOXPHLZDO-XUKJQLKWSA-N 494.569 2.824 0 40 JFAB CCOc1cccc2c1OCCCCCNC(=O)CN(CC(=O)N(CCO)Cc1ccccc1)C2 643575890 QFYBEXLWQWFATG-UHFFFAOYSA-N 483.609 2.587 0 40 JFAB Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2C(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1 3235503 XWCIQMFTPBSYFN-ADSWJOHSSA-N 481.618 2.864 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(I)cc3)CC2)cc1 3556638 BEBKITLLZQDSJQ-UHFFFAOYSA-N 470.332 2.746 0 40 JFAB CN1C(=O)N(C)[C@]2(c3ccccc3)Nn3c(s/c(=C\c4ccccc4)c3=O)=N[C@@]12c1ccccc1 8829158 GYXFTTSHYSNUQB-MPNAEQAUSA-N 481.581 2.619 0 40 JFAB O=c1[nH]c(CSC2=N[C@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(Cl)c2)nc2ccccc12 8993407 ZSSLNOULEDUTND-IRXDYDNUSA-N 460.968 2.852 0 40 JFAB CCOc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2ccc3c(c2)OCCO3)cc1 9126734 HFZXXPIVBMQBFR-UHFFFAOYSA-N 473.489 2.513 0 40 JFAB Cc1ccc(N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)NC[C@H]4CCCO4)cc3)CC2=O)cc1C 9191137 BNWKEXVKDGDYPC-GHTZIAJQSA-N 471.579 2.752 0 40 JFAB CCOc1cc(CNCCNC(=O)c2nonc2N)cc(Br)c1OCc1ccccc1 9194402 LNNQESGMWWIQPB-UHFFFAOYSA-N 490.358 2.912 0 40 JFAB COc1ccc(C)cc1N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)CC1=O 9223384 XJAAMPFQBLZIBV-INIZCTEOSA-N 481.534 2.586 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)c1 9338984 JAJYDOSTYDUDSQ-UHFFFAOYSA-N 497.621 2.826 0 40 JFAB CN(CC(=O)N[C@H](c1ccc(F)cc1)c1nccn1C)S(=O)(=O)c1ccc(Cl)cc1 9377769 YZLWMDVYJZHLOW-LJQANCHMSA-N 450.923 2.739 0 40 JFAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1 9508841 TXHCCHVPCXTIPX-UHFFFAOYSA-N 460.508 2.687 0 40 JFAB COc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(CCc3ccccc3)c(=O)n2C)c(OC)c1 9519297 FDFFUBHPRYGQPL-KRWDZBQOSA-N 475.549 2.944 0 40 JFAB CN(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1Cl)[C@@H]1CCS(=O)(=O)C1 9714935 ZYHCSMZTIDZWTI-CQSZACIVSA-N 477.995 2.777 0 40 JFAB CCn1c(SCc2cc(=O)n3ccc(C)cc3n2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9863740 UTGGEAARTVKFDX-UHFFFAOYSA-N 499.618 2.686 0 40 JFAB COc1ccc(N2C[C@H](C(=O)O[C@H](C)C(=O)N3CCCc4ccccc43)CC2=O)c(OC)c1 11834737 QMOMCKUPQAEBSA-SJLPKXTDSA-N 452.507 2.968 0 40 JFAB Cc1ccc(-n2c(C)nn(CN3CCN(S(=O)(=O)N4CCCCCC4)CC3)c2=S)cc1 12550386 RAOMOIZGWBDFQI-UHFFFAOYSA-N 464.661 2.716 0 40 JFAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)N3C[C@H](C)O[C@H](C)C3)CC2)c(C)c1 12633785 KVYDKLGPTTWRTI-HSALFYBXSA-N 480.627 2.580 0 40 JFAB Cc1nn(CC(=O)N2c3ccccc3NC(=O)C[C@H]2C)c(C)c1S(=O)(=O)N(C)Cc1ccco1 12879615 FYQCJEIGGHTNMN-OAHLLOKOSA-N 485.566 2.678 0 40 JFAB C[C@@H](Sc1nnc(NC[C@@H]2CCCO2)s1)C(=O)Nc1sc2c(c1C(N)=O)CCC2 12940376 VIRZAYUNUJIDBU-ZJUUUORDSA-N 453.615 2.897 0 40 JFAB O=C(CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O)Nc1cccc(-c2nnc3n2CCCCC3)c1 13100358 MUDUPIJGFKJJAG-AREMUKBSSA-N 486.532 2.840 0 40 JFAB C[C@@H]1C[C@@H](C)CN(C(=O)[C@@H](C)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)C1 13117956 ZLGIONFSYQCDML-BRWVUGGUSA-N 461.550 2.905 0 40 JFAB CC[C@@H](C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1cccc(F)c1 13502836 RXLFKOJTMLYJIE-NRFANRHFSA-N 473.526 2.825 0 40 JFAB O=C(Nc1cccc(Cl)c1N1CCOCC1)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1 14126847 LBQKAFJYOQQJCN-INIZCTEOSA-N 488.997 2.976 0 40 JFAB CCOc1ccc(CN(CC)CC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1OC 14898165 QPRRRCDUHVRJTJ-UHFFFAOYSA-N 489.638 2.757 0 40 JFAB COC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1-c1ccc(F)cc1 16045666 WHVLZJPJVJBUMJ-UHFFFAOYSA-N 450.517 2.589 0 40 JFAB O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)[C@H]1CC(=O)N(CCc2ccccc2)C1 16050433 KHYNHUYJVSBVQR-FQEVSTJZSA-N 455.580 2.891 0 40 JFAB CCS(=O)(=O)N(C)c1cc(OC)c(OC)cc1C(=O)N1CCN(C/C=C/c2ccccc2)CC1 22253088 PSOSMLTXPJBCLB-FMIVXFBMSA-N 487.622 2.961 0 40 JFAB COc1ccc(CN(C)C(=O)CSc2ccc(S(=O)(=O)N3CCCC3)cn2)cc1F 23329452 KOVBVNHBVBZFIZ-UHFFFAOYSA-N 453.561 2.765 0 40 JFAB O=C(OCc1cc(=O)n2cc(Cl)ccc2n1)c1ccc(S(=O)(=O)NCc2ccco2)cc1 32743458 FAWSSELHKJSWGF-UHFFFAOYSA-N 473.894 2.776 0 40 JFAB CN(Cc1ccc(C(=O)NCC(F)(F)F)cc1)S(=O)(=O)c1ccc(N2CCCC2=O)cc1 32771374 KHWJGIFVDZCJJF-UHFFFAOYSA-N 469.485 2.926 0 40 JFAB CCc1ccccc1N1C[C@H](C(=O)NCc2ccccc2CS(=O)(=O)NC(C)C)CC1=O 32845689 USISEZGYHGZJGL-OAQYLSRUSA-N 457.596 2.746 0 40 JFAB CCOC(=O)/C=c1/s/c(=C\c2ccc(-c3ccccc3Cl)o2)c(=O)n1CC(=O)N1CCCC1 33527716 WUPFPAYSECPKNM-ZFPLGESLSA-N 486.977 2.618 0 40 JFAB COC(=O)[C@@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C\c3ccc(Br)cc3)c(=O)n12 35982223 DZKQCGJUAUBQOZ-MYZHFFDJSA-N 485.359 2.622 0 40 JFAB CS(=O)(=O)N1C[C@@H](C(=O)Nc2ccccc2C(=O)NC2CCCCC2)Oc2ccccc21 38854620 MTCPCWMTDLRNSK-NRFANRHFSA-N 457.552 2.915 0 40 JFAB COC(=O)c1cc(Br)ccc1S(=O)(=O)NCCc1ccc(OC)c(OC)c1 48353854 QDQOBUZTZNLESZ-UHFFFAOYSA-N 458.330 2.774 0 40 JFAB CCOC(=O)N1CCC(NC(=O)CCn2ccn3nc(-c4ccc(OCC)cc4)cc3c2=O)CC1 67261242 RAQAHZGNKFEWNJ-UHFFFAOYSA-N 481.553 2.689 0 40 JFAB COc1ccc(Cl)cc1-n1c(-c2ccccc2)cn2c3c(=O)n(CCCO)c(=O)n(C)c3nc12 96306412 ATMBGUDROCTCDX-UHFFFAOYSA-N 479.924 2.850 0 40 JFAB O=C(Nc1ccccc1)[C@@H]1[C@@H]2C=C[C@@]3(O2)[C@@H](C(=O)NC2CCCCC2)N(Cc2cccnc2)C(=O)[C@H]13 100431148 BHXYDEVEZPKUAB-NOBOBNKPSA-N 486.572 2.820 0 40 JFAB COCCN1C(=O)[C@H]2[C@@H]3C=Cc4ccccc4N3[C@H](C(=O)Nc3ccc(Cl)cc3)[C@@H]2C1=O 101474817 KGIUARDSEPWGMX-BURNTYAHSA-N 451.910 2.810 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 223453503 JNBIFQYPXUPIMY-JOCHJYFZSA-N 475.611 2.649 0 40 JFAB CN(CC(=O)N1C[C@@H](C(=O)NCc2ccccc2)Oc2ccccc21)S(=O)(=O)c1ccc(F)cc1 226036519 LDNPGIHQWSODQW-QHCPKHFHSA-N 497.548 2.557 0 40 JFAB O=C(NC[C@@H]1COc2ccccc2O1)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 260901794 ODJMXXNLZPTFTI-NTKDMRAZSA-N 480.542 2.740 0 40 JFAB CC(=O)c1cccc(NC(=O)COC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 408656623 FYXKJDURMDXMAO-FJFAMUBHSA-N 486.524 2.789 0 40 JFAB COC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2cc(OC)ccc2OC)cc1 408664028 ITEUUCAMGVZLQU-UHFFFAOYSA-N 458.467 2.781 0 40 JFAB O=C(CN1C(=O)S/C(=C\c2ccc(OCC(=O)N3CCOCC3)cc2)C1=O)Nc1ccccc1F 409225838 MADSPLCBTLPEFG-MOSHPQCFSA-N 499.520 2.738 0 40 JFAB CN1CCOCCCCC2(CCN(C(=O)c3ccnn3C)CC2)COc2ccccc2C1=O 643580378 WFHBYRQEVGYPIK-UHFFFAOYSA-N 454.571 2.994 0 40 JFAB O=C(Cn1nnc(-c2ccc(F)cc2)n1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 1225134 MCMTXVZKMLOINU-UHFFFAOYSA-N 458.519 2.683 0 40 JFAB O=C(COC(=O)CNC(=O)c1ccc(Cl)cc1Cl)Nc1ccc(N2CCOCC2)cc1 3301959 HFRVXEVMZBAQTE-UHFFFAOYSA-N 466.321 2.742 0 40 JFAB O=C(COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc(F)c(Cl)c1 3318863 TVNKOFCOCYQKJE-UHFFFAOYSA-N 484.933 2.615 0 40 JFAB NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(NS(=O)(=O)/C=C/c3ccccc3)cc2)cc1 3358586 OZRGGBGUEUJUDB-BMRADRMJSA-N 485.587 2.719 0 40 JFAB O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C[C@@H]1CCCO1)N1CCc2ccccc21)OCCO3 6446897 KOLPYRUOCBEJDL-MHECFPHRSA-N 486.532 2.617 0 40 JFAB CN(Cc1ccccc1)Cc1cn(C[C@H]2C[C@@H]3CCN2C[C@@H]3C(=O)Nc2nccs2)nn1 8297750 WQQRPGRMJZWHEN-TYPHKJRUSA-N 451.600 2.716 0 40 JFAB biogenic,in-vitro O=C(c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl)N1CCN(c2ccccn2)CC1 9253613 JRKUJJWPKYXVIP-UHFFFAOYSA-N 455.367 2.792 0 40 JFAB CCOc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCC(Cc5ccccc5)CC4)cnc32)cc1 9412822 ZRFGZILEFBDYDA-UHFFFAOYSA-N 472.549 2.857 0 40 JFAB CCOC(=O)N1CCN(C(=O)CSc2nc3c(c(=O)n2-c2ccc(C)cc2)SCC3)CC1 9415683 LSAPDVKCNKPRMN-UHFFFAOYSA-N 474.608 2.582 0 40 JFAB O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(Cl)cc1)C2=O)Nc1ccc2c(c1)OCO2 9419186 KEJRVFDUEQYYAW-UHFFFAOYSA-N 470.913 2.594 0 40 JFAB COc1cc(N2C(=O)c3ccccc3C2=O)c(Cl)cc1C(=O)OCC(=O)NC(=O)NC(C)(C)C 9562331 UGINLSLWPSQNOQ-UHFFFAOYSA-N 487.896 2.930 0 40 JFAB C[C@@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)c2cccc(N3CCCC3=O)c2)C1=O 9575529 RHDSUCQUSSNNRW-VWLOTQADSA-N 463.490 2.625 0 40 JFAB CC1(C)C(=O)Nc2ccccc2N1C(=O)CN1C(=O)N[C@](C)(c2ccc(OC(F)F)cc2)C1=O 9666627 GDESXSFRXJLKGS-HSZRJFAPSA-N 472.448 2.819 0 40 JFAB CCn1c(CN2CCCCCC2=O)nnc1S[C@H](C)C(=O)NCc1ccc2c(c1)OCO2 9729591 FOYMJKJJUJGPBJ-OAHLLOKOSA-N 459.572 2.726 0 40 JFAB O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 9814291 YGDQUEGWNGEQIT-NRFANRHFSA-N 472.563 2.846 0 40 JFAB COc1cc(C2=NO[C@H](C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2)cc(OC)c1OC 9856710 LRAQLUUDBCGJDO-FQEVSTJZSA-N 466.494 2.642 0 40 JFAB CCn1c(=O)c(C(=O)CSc2nncn2-c2cccc(Cl)c2)c(N)n(Cc2ccccc2)c1=O 9877842 YDHGYLXFFDAHTF-UHFFFAOYSA-N 496.980 2.870 0 40 JFAB O=C([C@H]1CCCN1S(=O)(=O)c1cccs1)N1CCN(c2nc3c(F)cccc3s2)CC1 10187107 JRCAOIXZXGOWOZ-OAHLLOKOSA-N 480.612 2.999 0 40 JFAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCc2cc(=O)n3ccsc3n2)c1 11499569 LPGQRCVQYFPNRD-UHFFFAOYSA-N 455.517 2.938 0 40 JFAB COC(=O)[C@H](NS(=O)(=O)c1ccc(-n2c(=O)c(C(C)C)c(C)n2C)cc1)c1ccccc1 12372070 VLBSRAPRHBTQFD-OAQYLSRUSA-N 457.552 2.800 0 40 JFAB COc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1 12507858 DWJKGVYFDMOXCL-SOGBHIHOSA-N 460.508 2.503 0 40 JFAB CCN(C(=O)CSc1nnc(-c2ccc(OC)cc2)n1C(C)C)[C@H]1CCS(=O)(=O)C1 12533565 KOGGWXFJWAXJSO-INIZCTEOSA-N 452.602 2.662 0 40 JFAB O=C(c1cccc(O)c1)N1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1 12732574 LKFCNBOLBJUVBB-UHFFFAOYSA-N 459.749 2.955 0 40 JFAB O=C1C[C@@H](C(=O)N2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)c2ccccc2N1 12801895 BMDBDYARZSKVHC-OAHLLOKOSA-N 468.362 2.952 0 40 JFAB Cc1ccc2[nH]c(=O)c(CN(CCCO)[C@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)cc2c1 13500555 KJZBLCAHNHMBSH-UNMCSNQZSA-N 454.575 2.584 0 40 JFAB COC(=O)[C@H]1CN(C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c2ccccc2O1 14571412 YRHPCUIBKLYGFB-HXUWFJFHSA-N 478.954 2.708 0 40 JFAB CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1 15038504 OJCYKSTYNTWDHA-NRFANRHFSA-N 495.548 2.749 0 40 JFAB C[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(c3ccccc3C(=O)NCCN3CCOCC3)C(=O)N21 20756409 ZUBLKRJNTDZBPV-SBUREZEXSA-N 487.560 2.684 0 40 JFAB biogenic Cc1nc(SCC(=O)OCc2nc(N)nc(Nc3ccc(F)cc3)n2)c(C(N)=O)c(C)c1C 21740778 HEEGWCUTOQWOAH-UHFFFAOYSA-N 471.518 2.591 0 40 JFAB CC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)Nc2cccc(Cl)c2N2CCOCC2)cc1 22762180 ASARSITVDAWFIK-UHFFFAOYSA-N 465.959 2.638 0 40 JFAB O=C(Nc1cc(C(=O)N2CCN(S(=O)(=O)N3CCCC3)CC2)ccc1Cl)c1cccs1 23102514 REKRAQSVERNIPA-UHFFFAOYSA-N 483.015 2.752 0 40 JFAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCC[C@@H]2C(=O)NCCOc2ccccc2F)c1 32865799 KEUZFYQYCDFBLB-LJQANCHMSA-N 497.976 2.529 0 40 JFAB COc1ccc(CCN2C[C@@H](C(=O)OCC(=O)NCc3ccccc3Cl)CC2=O)cc1OC 32957331 XWZUNDWPOZZFTI-SFHVURJKSA-N 474.941 2.608 0 40 JFAB CC(C)c1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(N4CCOCC4)cc3)CC2)cc1 34867454 CHDCWFWADVLSCU-UHFFFAOYSA-N 486.638 2.592 0 40 JFAB CN(CC(=O)Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1)Cc1nc2ccccc2c(=O)[nH]1 35354866 ZSELCAFEHDKAQN-UHFFFAOYSA-N 491.573 2.819 0 40 JFAB O=C(CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)Nc1ccc(N2CCCC2=O)cc1 35361591 MHGWOGXCSCPILW-UHFFFAOYSA-N 492.601 2.912 0 40 JFAB CCOC(=O)C1CCN(C(=O)CN(CC)S(=O)(=O)c2ccc(OCC)c(Cl)c2)CC1 39986548 GRVZCTFPSKVZTD-UHFFFAOYSA-N 460.980 2.551 0 40 JFAB O=C(C[C@@H](CN1CCN(Cc2cccc(Cl)c2)CC1)C(=O)O)Nc1ccc2c(c1)OCO2 72402851 OZTVQQIWFGVRIL-KRWDZBQOSA-N 459.930 2.916 0 40 JFAB C[C@]12CC[C@H](OC(=O)CCC(=O)O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O 96113538 DCFUKJVLJQIHDB-FDZFNYMMSA-N 490.593 2.991 0 40 JFAB biogenic COc1ccc(C(=O)[C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3[C@H]3C=CC=NN23)cc1OC 103513408 KQHPQMMPALRFHS-DBOLQNLKSA-N 465.893 2.954 0 40 JFAB C[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 223125359 OFXQSGONPOBYDQ-LJQANCHMSA-N 499.633 2.986 0 40 JFAB CCCn1c(=O)sc2cc(S(=O)(=O)N[C@@H](C)c3ccc(S(C)(=O)=O)cc3)ccc21 223896019 ZFYUNSFGYCUOHU-ZDUSSCGKSA-N 454.595 2.916 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 224217241 RBMATHFURTZHCC-NRFANRHFSA-N 485.606 2.863 0 40 JFAB COc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)CCCc3ccccc3)CC2)cc1 224219658 BRNCLHOCYGIFIL-UHFFFAOYSA-N 460.596 2.865 0 40 JFAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 225584023 VKMGMPZBNFJXMZ-MRXNPFEDSA-N 467.538 2.673 0 40 JFAB COc1ccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H]6C=C[C@H](C6)[C@H]5C4=O)c3)CC2=O)cc1 226402277 JKPKOMYUURAMBY-WECCILKDSA-N 472.497 2.965 0 40 JFAB Cn1c(CNC(=O)CN2CCOC[C@]3(C2)CN(c2ccc(Cl)cc2)C(=O)O3)nc2ccccc21 257238141 HJUDUUDBVDJEOD-DEOSSOPVSA-N 483.956 2.571 0 40 JFAB O=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)NCCN1CCOCC1 408622411 QADHVHKZILWIDB-UHFFFAOYSA-N 486.421 2.633 0 40 JFAB COc1ccc(CN2C(=O)N[C@@H](CC(=O)N3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@@H]56)[C@H]43)C2=O)cc1 524731355 UGLFKQGMTPSJCI-OAMWMJSBSA-N 492.620 2.927 0 40 JFAB biogenic CC(C)N1CCCN(C(=O)c2ccncc2)c2ccc(F)cc2CN(C(=O)CN(C)C)CC1 643566414 DIPLXZAXTHKWSB-UHFFFAOYSA-N 455.578 2.872 0 40 JFAB OC[C@@H](O)[C@H]1OCCCCCCOc2cccc(c2)N(Cc2c[nH]c3ccccc23)C[C@@H](O)[C@H]1O 2037972626 KEMPQVSHPSPUSU-FPCALVHFSA-N 484.593 2.588 0 40 JFAB Cn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCC(=O)Nc1ccc(Cl)cc1 687527 XEZZQDZHZVQECA-UHFFFAOYSA-N 459.915 2.858 0 40 JFAB O=C(OCn1nnc2ccccc2c1=O)c1cc(Br)cc(Br)c1O 3226237 IOVSVIICFRFUGQ-UHFFFAOYSA-N 455.062 2.837 0 40 JFAB Cc1ccc(CNC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)cc1 3317263 CZASYCZHOKCVSJ-UHFFFAOYSA-N 450.944 2.906 0 40 JFAB C[C@@]12CC[C@@H](O)[C@@](C)(CO)[C@H]1Cc1sc(NC(=O)C3CCC3)nc1[C@H]2CC(=O)N1CCOCC1 4222457 ZULDMMKFWKPNSH-LDWUQXNOSA-N 491.654 2.546 0 40 JFAB biogenic,in-vitro COc1ccccc1N(CC(=O)NCCC(C)C)C(=O)Cn1nnc(-c2ccc(F)cc2)n1 6134027 PKUPOEIFSIDDJJ-UHFFFAOYSA-N 454.506 2.683 0 40 JFAB CC(C)C[C@H](C(=O)NC(C)(C)C)N(Cc1cccs1)C(=O)c1snc(C(N)=O)c1N 6190445 MNJKMJKTRMPDET-CYBMUJFWSA-N 451.618 2.858 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3nnc(C)s3)n2CC)cc1 6878505 MQYKIFZPCFEGFG-UHFFFAOYSA-N 495.656 2.886 0 40 JFAB COc1ccc(C(=O)OCC(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1S(=O)(=O)N1CCOCC1 9403300 UJWCJBCHMLYIRZ-SLYNCCJLSA-N 497.610 2.877 0 40 JFAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1 9450015 MFHYIXMYOGSLMT-QFIPXVFZSA-N 482.606 2.936 0 40 JFAB CN(CC(=O)N1c2ccccc2OC[C@H]1c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9459951 DNVJEMKRNVYCGO-QFIPXVFZSA-N 497.555 2.770 0 40 JFAB CC(=O)Nc1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCCC3)c3ccccc23)cc1 9519649 CXDXCYMSIMFWMX-UHFFFAOYSA-N 482.562 2.635 0 40 JFAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCO3)C1=O 9584984 YQMXBZUYIJDBGK-QHCPKHFHSA-N 497.533 2.733 0 40 JFAB CCCCN(C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1ccccc1 9672651 ARDNDZCLJHSZJB-UHFFFAOYSA-N 487.622 2.991 0 40 JFAB O=C(Nc1ccccc1)c1ccccc1OCC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 9875932 SIFOSSVKIBLMOE-UHFFFAOYSA-N 493.585 2.992 0 40 JFAB CCN1C[C@H](CN(C)C(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)Oc2ccccc21 9933200 SEHUPBLUEAXOAE-FQEVSTJZSA-N 475.586 2.972 0 40 JFAB NC(=O)[C@H](OC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1)c1ccccc1 10433479 MYFCVEVSZDGIHR-HSZRJFAPSA-N 497.548 2.720 0 40 JFAB CCn1c(=O)n(CC(=O)N(C)CC(=O)Nc2ccc(Br)cc2C)c2ccccc21 10743453 GXUAWXYWZDOJLT-UHFFFAOYSA-N 459.344 2.991 0 40 JFAB CCCn1c(=O)n(C)c(=O)c2c(SCCS(=O)(=O)c3ccccc3)nc(CC(C)C)nc21 10882641 CSCPBVNEXLGMQJ-UHFFFAOYSA-N 476.624 2.665 0 40 JFAB CC[C@H]1CCCCN1C(=O)COC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 11052512 KFKSKEDSDXPFNG-HNNXBMFYSA-N 468.480 2.694 0 40 JFAB COc1ccccc1N1CCN(C(=O)CSc2nnc([C@H]3COc4ccccc4O3)n2C)CC1 11501420 YWXVEEZHFTZQNC-OAQYLSRUSA-N 481.578 2.777 0 40 JFAB CN(C)c1ccc(S(=O)(=O)N(C)C)cc1NS(=O)(=O)c1cccc(C(F)(F)F)c1 12605555 UWZYAYQSJNSOKU-UHFFFAOYSA-N 451.492 2.823 0 40 JFAB CCOc1ccc(N[C@H](C)C(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1S(=O)(=O)N(C)C 12632081 CKYAPGHIKNTHEC-LJQCHSNASA-N 492.642 2.931 0 40 JFAB O=c1[nH]c(=O)n(Cc2ccccc2)c2nc(-c3ccc(-n4cncn4)c(F)c3)n(C[C@H]3CCCO3)c12 12750652 QYKYIIJTBLPBEE-GOSISDBHSA-N 487.495 2.500 0 40 JFAB CCn1c(CCC(=O)Nc2ccccc2C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 13059597 GBODLVYNBMMPHV-UHFFFAOYSA-N 456.568 2.957 0 40 JFAB CNC(=O)[C@@H]1CN(C(=O)c2cccc(S(=O)(=O)N3c4ccccc4C[C@@H]3C)c2)c2ccccc2O1 13118005 NOTYJHXEGTVRQS-XDHUDOTRSA-N 491.569 2.980 0 40 JFAB COc1cc2c(c3oc(=O)c(CC(=O)NCCNC(=O)c4ccncc4)c(C)c13)CCC(C)(C)O2 13682901 QPKWOVMDMHPLGI-UHFFFAOYSA-N 479.533 2.697 0 40 JFAB C[C@]1(c2cc3ccccc3o2)NC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)C1=O 15397525 GJNDNLBRRHVRFL-XMMPIXPASA-N 496.545 2.623 0 40 JFAB O=c1[nH]c(NC2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)nc2c1CCCC2 15879940 FIKGYQICEWLSPX-UHFFFAOYSA-N 456.490 2.933 0 40 JFAB CCCCN1C(=O)[C@@H]2[C@@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O 16025126 KMFKLIKUWOSGJH-FDGPYGQJSA-N 498.377 2.918 0 40 JFAB CCCCN1C(=O)[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O 16025128 KMFKLIKUWOSGJH-VKDGWMQASA-N 498.377 2.918 0 40 JFAB Cc1ccc(CNC(=O)COC(=O)c2ccc([C@@H]3Nc4ccccc4S(=O)(=O)N3)cc2)cc1 16845344 RXLIIWZSUPYSJC-HSZRJFAPSA-N 465.531 2.871 0 40 JFAB Cc1ccc(C)c(NC(=O)CSc2nnc(Cc3cc(=O)[nH]c(=O)[nH]3)n2-c2ccccc2)c1 17026334 VWBVYJYUYSYGFV-UHFFFAOYSA-N 462.535 2.582 0 40 JFAB Cc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2cccc(Cl)c2)c1 17135580 FPPJXEOWQWBLMU-UHFFFAOYSA-N 482.953 2.927 0 40 JFAB O=C(NCc1ccc(CN2CCOCC2)cc1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 18217247 RGLQQEGJYMBUID-UHFFFAOYSA-N 492.041 2.889 0 40 JFAB CCc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)NCCCOC)cc2c1 19823015 UYQBTVSDBMMTEK-UHFFFAOYSA-N 460.644 2.526 0 40 JFAB COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)[C@H](C)N1CCN(Cc2ccc3c(c2)OCO3)CC1 20478135 FKKTZECZEMVPFB-INIZCTEOSA-N 494.548 2.837 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N2CCN(Cc3ccc(Cl)s3)CC2)CC1 23640605 FKJDYNQJLJNUBH-UHFFFAOYSA-N 487.047 2.751 0 40 JFAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)NCc2ccccc2CN2CCOCC2)C1=O 23955633 ARKKIRTWWXBNPY-NDEPHWFRSA-N 486.572 2.755 0 40 JFAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)CN1C(=O)C(=O)N(CCc2cccs2)C1=O 25065342 JWZAKWWSOXKVPL-ZDUSSCGKSA-N 456.549 2.911 0 40 JFAB CN1CCN(C(=O)CCNC(=O)c2ccc(Br)cc2)c2nc3ccccc3nc21 25090503 HILXOSNWWNOBGQ-UHFFFAOYSA-N 454.328 2.995 0 40 JFAB CC(=O)c1ccc(N2CCN(C(=O)CCn3nc(-c4ccc5c(c4)OCO5)ccc3=O)CC2)cc1 41252379 CSHSCNQXOMQZHU-UHFFFAOYSA-N 474.517 2.581 0 40 JFAB C[C@H](C(=O)NCc1ccc(CN2CCCCC2)cc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 44874661 RQMDIRNWOZNIRX-LJQANCHMSA-N 487.622 2.915 0 40 JFAB O=C(Cn1nc2c(-c3nc(-c4ccccc4)no3)cccn2c1=O)N1CCN(c2ccccc2)CC1 49006652 AZUINLQFQJTSJA-UHFFFAOYSA-N 481.516 2.562 0 40 JFAB CCN(CC)C(=O)CN1CCCN(C(=O)NC[C@H]2CCN(c3cccc(Br)c3)C2)CC1 62595257 OSMXHSNQNLQTEZ-LJQANCHMSA-N 494.478 2.861 0 40 JFAB CC(=O)c1ccc(N2C(=O)C[C@@H](N3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)C2=O)cc1 102988130 BDAVKHSROGEUJT-XMMPIXPASA-N 491.569 2.681 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 222392936 GRQDMXGCTUBTJW-GOSISDBHSA-N 463.575 2.844 0 40 JFAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 222531441 AXGLFTFXOFSWOS-IBGZPJMESA-N 491.997 2.817 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CCc1ccc(S(=O)(=O)NC(C)(C)C)cc1 222870179 OYXCPJOLBNYTDT-UHFFFAOYSA-N 481.640 2.893 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 223165024 ISHDPIIVLKXYDL-IBGZPJMESA-N 466.003 2.968 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 223174117 SLKRBHPYAJPLRY-LJQANCHMSA-N 469.966 2.799 0 40 JFAB COc1ccc(OC)c([C@@H](C)NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)c1 224245179 UBWCOLGILCVOSH-BLVKFPJESA-N 454.932 2.762 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 225224925 GTGKFVZLWVGXCA-MRXNPFEDSA-N 485.528 2.943 0 40 JFAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O 225357557 OQEDSJXVCSSEGF-RBUKOAKNSA-N 475.611 2.793 0 40 JFAB CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 225388746 DZWRZJVEDJJHCY-AWEZNQCLSA-N 472.394 2.923 0 40 JFAB CNS(=O)(=O)c1ccc(C)c(NC(=O)Cc2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)c1 225979502 MOLYDSRSWAAODA-UHFFFAOYSA-N 487.603 2.909 0 40 JFAB COc1ccc([C@@H]2CN(C(C)=O)CCN2C(=O)c2ccccc2OCCN2CCCC2=O)cc1 257236120 HAWAZPDLZJHAFY-QHCPKHFHSA-N 465.550 2.742 0 40 JFAB CCNS(=O)(=O)c1cc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)ccc1OCC 408700474 GPIBJNPJZHVNEV-DHZHZOJOSA-N 457.596 2.855 0 40 JFAB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cccnc3)c(=O)n2[C@H]1c1cc(OC)ccc1OC 409102918 WRPUVZNUYWYJQF-RQLGBQGVSA-N 492.601 2.516 0 40 JFAB CCN1CCN(C(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(OC)c(Cl)c2)CC1 409392654 SOLMAYOSRWCGTC-UHFFFAOYSA-N 480.030 2.746 0 40 JFAB COc1cc(/C=C/c2nn3c(C4CCN(S(C)(=O)=O)CC4)nnc3s2)cc(OC)c1OC 1501040477 SOVRYWNKRNDEMN-AATRIKPKSA-N 479.584 2.521 0 40 JFAB CCCNS(=O)(=O)c1ccc2c(c1)C(=O)N(C)CC=CCN(C(C)=O)[C@H](CC(C)C)CO2 1615193154 QCEPCEFEWRGRTQ-LJQANCHMSA-N 465.616 2.659 0 40 JFAB COC(=O)CCCCCOC(=O)COc1ccc(OCC(=O)OCCCCCC(=O)OC)cc1 2061000103 KPTMTDFQANCBPP-UHFFFAOYSA-N 482.526 2.997 0 40 JFAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccccc1)Cc1nnnn1C[C@H]1CCCO1)OCCO3 1373808 WRZXTXLVOVTGIK-OAQYLSRUSA-N 488.548 2.667 0 40 JFAB Cc1ccc2c(c1)c1c3n2CCN(S(=O)(=O)c2ccc4c(c2)c(=O)n(C)c(=O)n4C)[C@@H]3CCC1 1425330 DCRPBGNQTBGNCY-JOCHJYFZSA-N 478.574 2.582 0 40 JFAB C[C@@H](Sc1nnc(-c2ccccc2)o1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 2656051 PVGOLVUSNXWXSS-OAHLLOKOSA-N 474.564 2.877 0 40 JFAB COc1ccc(CNC(=O)COC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)cc1 3246246 LYSSSMQQOZJUHP-UHFFFAOYSA-N 465.483 2.546 0 40 JFAB COc1ccc(CCNC(=O)CN2C(=O)N[C@@](C)(c3ccccc3Br)C2=O)cc1OC 3342093 CIEQXBBBDMTTQV-QFIPXVFZSA-N 490.354 2.592 0 40 JFAB COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCCC(C)C)c2ccco2)cc1 6134600 XCCBIEJTZJEKHA-IBGZPJMESA-N 485.566 2.976 0 40 JFAB CC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)cc1 8881061 KCRFJZCDXNQFGH-UHFFFAOYSA-N 463.531 2.526 0 40 JFAB COc1ccc(C(=O)O[C@@H](C)c2nc3ccccc3c(=O)[nH]2)cc1S(=O)(=O)N1CCCC1 8882704 MKORXOYDYOLHKV-AWEZNQCLSA-N 457.508 2.634 0 40 JFAB CC[C@@H](C)[C@H](NC(=O)c1ccccc1NC(=O)c1ccc(OC)cc1)C(=O)N1CCOCC1 9090554 OOBDOCJXGOAKIY-VGSWGCGISA-N 453.539 2.951 0 40 JFAB COC(=O)c1c(NC(=O)CNc2cccc(S(=O)(=O)N(C)C)c2)sc2c1CCCC2 9124864 IDGSSWGWUXIVCE-UHFFFAOYSA-N 451.570 2.714 0 40 JFAB COCCN(CCOC)S(=O)(=O)c1cccc(C(=O)Nc2nc3ccc(F)cc3s2)c1 9253731 WNKQEJMEHKKWCP-UHFFFAOYSA-N 467.544 2.971 0 40 JFAB CC(=O)Nc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4cc(C)on4)cc3C2=O)cc1 9316962 JHLRKZDNMWQECD-UHFFFAOYSA-N 462.418 2.538 0 40 JFAB COc1ccc(-c2nc(SCC(=O)Nc3ccc(F)cc3)c3c(=O)n(C)c(=O)n(C)c3n2)cc1 9382389 WPOFKDDOOMVOGZ-UHFFFAOYSA-N 481.509 2.573 0 40 JFAB CCOC(=O)c1c(NC(=O)Cn2c(C(F)(F)F)ccc(C(N)=O)c2=O)sc2c1CC[C@@H](C)C2 10910877 MGOJZSVPPZOIEY-SNVBAGLBSA-N 485.484 2.968 0 40 JFAB Cc1ccc(-n2nnc3c(N4CCN(C(=O)C(=O)c5c[nH]c6ccccc56)CC4)ncnc32)cc1 12310229 IDPKSKDOSMWVGO-UHFFFAOYSA-N 466.505 2.532 0 40 JFAB C[C@@H](c1ccccc1)n1c(SCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)nc2ccccc2c1=O 12538839 NAPCPKOYVBYYPW-WMZOPIPTSA-N 471.604 2.743 0 40 JFAB CCOC(=O)c1sc2nc(C)cc(C)c2c1NC(=O)CN1CCc2cc(S(N)(=O)=O)ccc21 12545432 UFCRDCMIEAQXNJ-UHFFFAOYSA-N 488.591 2.738 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(N4CCCC4)cc3)CC2)c(C)c1 12554358 MDCYIRDEYSOXTE-UHFFFAOYSA-N 456.612 2.849 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](c3ccc(F)cc3)c3nccn3C)CC2)cc1 12559843 DAESPUWSBQRJKN-QFIPXVFZSA-N 486.569 2.874 0 40 JFAB COc1ccc(CC[C@]2(C)NC(=O)N(Cc3nc(N)nc(Nc4ccc(F)cc4)n3)C2=O)cc1 12617241 OKTNZXYLVBIOOI-QHCPKHFHSA-N 465.489 2.788 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)NCCc3cnn(-c4ccccc4)c3)cc2)C[C@@H](C)O1 12778120 DAYGNMFZXUYIQS-KDURUIRLSA-N 468.579 2.643 0 40 JFAB COc1ccc(CN2CCN(C(=O)c3cccc(S(=O)(=O)NCc4ccco4)c3)CC2)cc1OC 12907726 AHZFHRAYGXCIAR-UHFFFAOYSA-N 499.589 2.733 0 40 JFAB CC[C@H](C)N(C(=O)COC(=O)/C=C/c1ccc(Br)cc1)[C@H]1CCS(=O)(=O)C1 13104726 FEVPCVQMMJEOIZ-YOFDASAYSA-N 458.374 2.820 0 40 JFAB O=C(CSc1nc2ccccc2c(=O)n1C[C@H]1CCCO1)NC[C@@H]1COc2ccccc2O1 13121392 BMBSTACNCGAWOW-IAGOWNOFSA-N 467.547 2.624 0 40 JFAB COc1ccc(Cc2nnc(SCC(=O)N(c3ccccc3)[C@@H]3CCS(=O)(=O)C3)o2)cc1 13121435 NKPSAYCYAIVMHG-GOSISDBHSA-N 473.576 2.981 0 40 JFAB O=C(CSc1nnc(NC[C@@H]2CCCO2)s1)Nc1cc2[nH]c(=O)[nH]c2cc1Br 13163803 RONNZPIJYQSGIX-QMMMGPOBSA-N 485.389 2.792 0 40 JFAB Cn1c(SCc2cccnc2)nnc1C1CCN(Cc2nnnn2Cc2cccs2)CC1 13565111 NXWHQNXNZNWAGH-UHFFFAOYSA-N 467.628 2.978 0 40 JFAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1 13688520 KFIHDBPXLJAOLX-UHFFFAOYSA-N 494.953 2.953 0 40 JFAB CNC(=O)[C@@H](NC(=O)CCc1nc(-c2ccc(OC)c(OC)c2)no1)c1ccc(F)c(F)c1 14018028 JPQQVSUAYXWPHU-FQEVSTJZSA-N 460.437 2.568 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN([C@@H](C)C(=O)Nc3cccc(Br)c3)CC2)cc1 14916423 PIFPMDMOVFVSFP-HNNXBMFYSA-N 482.400 2.791 0 40 JFAB CC(=O)c1ccc(N2CCN([C@@H](C)C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)CC2)c(F)c1 15039865 KMROIPKVTWFNKG-SFHVURJKSA-N 479.556 2.975 0 40 JFAB O=C1[C@@H]2[C@H](Cc3ccccc3)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1Cc1ccc2c(c1)OCO2 15958999 UFSLYHYYCIPNGW-BMEWAZJXSA-N 481.508 2.579 0 40 JFAB biogenic CCOc1cc(/C=c2\sc3nc(=O)c(Cc4ccc(Cl)cc4)nn3c2=O)ccc1OC(C)=O 16735471 GAJICJWCZMFISL-NDENLUEZSA-N 483.933 2.627 0 40 JFAB COc1cccc(-c2cc(C(=O)NC[C@H]3CCCO3)c3c(C)nn([C@H]4CCS(=O)(=O)C4)c3n2)c1 16992884 BCZVBEMJGGNTAB-PKOBYXMFSA-N 484.578 2.684 0 40 JFAB CC(C)(C)N1C(=O)NC(=O)[C@@]2(Cc3ccccc3N3CCN(Cc4ccc5c(c4)OCO5)C[C@@H]32)C1=O 18039479 NPPONKHEHCSPER-AMGIVPHBSA-N 490.560 2.526 0 40 JFAB COc1ccc(C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)cc1S(=O)(=O)NC1CCCC1 18049318 MSXQDOIUMCBWKH-UHFFFAOYSA-N 485.484 2.702 0 40 JFAB Cc1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)ccc1N1CCCC1=O 20490108 VNZAKSBURKJAGB-UHFFFAOYSA-N 487.563 2.513 0 40 JFAB CCOC(=O)CN(C(=O)COC(=O)C[C@@H](NC(N)=O)c1ccc(Cl)cc1)c1ccccc1 21171955 RZGWRIKWYBXSGK-GOSISDBHSA-N 461.902 2.579 0 40 JFAB C[C@@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)Nc2ccc3c(c2)OC(F)(F)O3)C1=O 22429258 NRTNZMGQNFTYFT-NRFANRHFSA-N 475.404 2.575 0 40 JFAB C[C@H]1CN(C(C)(C)CNC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C[C@H](C)O1 22433538 QAEYVOLDYUTIGH-IRXDYDNUSA-N 472.051 2.745 0 40 JFAB NC(=O)[C@@H]1CCCCN1C(=O)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 22787188 JQUFKUPCMLSJDL-QFIPXVFZSA-N 456.537 2.538 0 40 JFAB CCNS(=O)(=O)c1ccc(NS(=O)(=O)c2cc(OC)c(OC)cc2Br)cc1 23019527 KNAPKHYXFHJATK-UHFFFAOYSA-N 479.374 2.565 0 40 JFAB Cc1nn(C)c2nc(-c3ccco3)cc(C(=O)N3C[C@@H](C(=O)N4CCOCC4)Oc4ccccc43)c12 25174460 AMLWVJKKAWJDHN-QFIPXVFZSA-N 487.516 2.803 0 40 JFAB O=C(CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)NC(=O)NCc1ccccc1 25562568 RJLBCUMJFKZFEK-UHFFFAOYSA-N 455.868 2.902 0 40 JFAB Cc1cc(F)ccc1S(=O)(=O)Nc1ccccc1C(=O)N1CCN(c2ncccn2)CC1 27332402 NBGSVCFFDORSMJ-UHFFFAOYSA-N 455.515 2.687 0 40 JFAB COc1ccc(C(=O)COC(=O)/C=C/c2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2Cl)cc1OC 32945103 ANYFVXIUBCYIRW-KEDPEKRHSA-N 482.942 2.661 0 40 JFAB Cc1ccccc1S(=O)(=O)N1CCN(c2cc(=O)n3nc(-c4ccccc4)sc3n2)CC1 32996217 VSPGTBVRDYDGKF-UHFFFAOYSA-N 467.576 2.637 0 40 JFAB O=C(NCCN1C(=O)S/C(=C/c2ccc(Cl)cc2)C1=O)c1ccc(-n2cnnn2)cc1 33663090 NBXKGLHAUILIKF-GZTJUZNOSA-N 454.899 2.782 0 40 JFAB C[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)C(=O)NC1CCCCC1 36576423 HLVZEENDEHEVHG-CVEARBPZSA-N 456.008 2.694 0 40 JFAB COc1ccc(CCNC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)cc1OC 44791321 UQXDKDNTUHLQAY-UHFFFAOYSA-N 471.373 2.591 0 40 JFAB COc1ccc(S(=O)(=O)c2cnc(N3CCN(c4ccc(Cl)cc4)CC3)nc2N)cc1 71772066 CLONLUUVGAGHTI-UHFFFAOYSA-N 459.959 2.880 0 40 JFAB O=C(CN1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1)NC(=O)NCc1ccccc1 84539187 LIOSNYVEQALQFY-UHFFFAOYSA-N 468.945 2.534 0 40 JFAB Cc1cc(=O)c(O)c([C@H](CC(=O)N2CCOCC2)c2ccc(-c3cccc(C(=O)O)c3)o2)o1 96221904 PANHXTODSFYSQK-QGZVFWFLSA-N 453.447 2.993 0 40 JFAB biogenic O=C(OCC(=O)N1N=C2/C(=C\c3ccco3)CCC[C@@H]2[C@H]1c1ccco1)[C@@H]1CCS(=O)(=O)C1 96918983 ZCYJNDLIRWPWPF-SGSJARQHSA-N 472.519 2.974 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 222503934 KMYNFENYXHQDQL-MRXNPFEDSA-N 451.976 2.578 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 223563450 HRFNPAOXFRHFSL-KRWDZBQOSA-N 466.003 2.968 0 40 JFAB CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 224063912 DWCFSLYWOIQGCI-FQEVSTJZSA-N 459.612 2.665 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 224726922 KIVRENLXRVOYCL-HXUWFJFHSA-N 474.627 2.551 0 40 JFAB COc1ccc(Cc2cnc([C@H]3CCCN(C(=O)CNC(=O)c4cncc(O)c4)C3)o2)cc1 257235427 GXUVSTPBZYNTDA-KRWDZBQOSA-N 450.495 2.511 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NCC(C)C)cc1 260877961 HNCGKJATBWHWLL-OAQYLSRUSA-N 473.639 2.848 0 40 JFAB CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 408667470 UBWXUGCCBJNUEC-BVKOHWRASA-N 484.549 2.791 0 40 JFAB COC(=O)c1ccc(Cl)c(NC(=O)[C@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c1 408705126 YMAPEEJLXUPHFI-LBPRGKRZSA-N 468.915 2.691 0 40 JFAB CC(=O)Oc1ccc(C(=O)COC(=O)CN2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1 409178236 FUQBBZVJKFNKDI-UHFFFAOYSA-N 450.230 2.941 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)cc1 523826578 DOJWPFFDRMVWOQ-UHFFFAOYSA-N 497.614 2.896 0 40 JFAB Cn1cc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)NCc2nnnn2-c2ccccc2)c2ccccc21 575444032 TVHUWMFEVMXUMY-HXUWFJFHSA-N 475.553 2.906 0 40 JFAB NC(=O)C[C@H]1CN(C(=O)Cn2ccc(C(F)(F)F)n2)CC[C@@H]1Oc1cccc(Br)c1 585269146 PPFHWEPLBNJNNU-WFASDCNBSA-N 489.292 2.836 0 40 JFAB CCOC(=O)Cn1nnnc1CN(Cc1cccs1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 927264 WKDQIJAOMMCZTK-UHFFFAOYSA-N 466.567 2.958 0 40 JFAB CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)N[C@H]4C[C@@H]5C=C[C@H]4C5)CC3)cc21 1127091 HFSAKXRIPFDHBM-VCBZYWHSSA-N 470.570 2.820 0 40 JFAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)NCc1cccs1 3247229 KENFPVAAQOVJNI-UHFFFAOYSA-N 456.545 2.973 0 40 JFAB Cc1c(NS(=O)(=O)c2cccc(C(=O)NCc3ccncc3)c2)c(=O)n(-c2ccccc2)n1C 6142004 HGOVRMPZXSWMFY-UHFFFAOYSA-N 477.546 2.610 0 40 JFAB Cc1cc(C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2C(N)=O)c(C)n1Cc1ccco1 9056303 UPBIDTLYRXARNP-UHFFFAOYSA-N 485.562 2.891 0 40 JFAB O=C(/C=C/c1ccc(Cl)cc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1 9097314 OMUJOVHVPBUXEP-FPYGCLRLSA-N 491.997 2.849 0 40 JFAB CN(CCC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1Cl)CC(=O)Nc1ccc(F)cc1 9125151 UDSQHFIPMZHKQO-UHFFFAOYSA-N 470.954 2.629 0 40 JFAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(NC(C)=O)cc3)C2)c1 9226079 GBLOXZAEPMIQQO-MRXNPFEDSA-N 461.540 2.702 0 40 JFAB COc1ccc(CNC(=O)[C@H](C)NC(=O)[C@H]2N3C(=O)c4ccccc4[C@H]3SC2(C)C)cc1 9348266 WORMHUZXXZBEBO-LEDSTXDGSA-N 453.564 2.865 0 40 JFAB O=C(CSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)NC(=O)NC12CC3CC(CC(C3)C1)C2 9377794 MTXUBXTYGCZDDC-UHFFFAOYSA-N 478.578 2.996 0 40 JFAB CC(=O)Oc1ccc2c(C)c(CC(=O)NCc3ccc4c(c3)OCO4)c(=O)oc2c1OC(C)=O 9435797 BMWLAGNSFMQCTH-UHFFFAOYSA-N 467.430 2.540 0 40 JFAB COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)[C@H]1CS[C@]2(c3ccccc3)CCC(=O)N12 9637051 MCVJXUBTTZSKJU-PEBXRYMYSA-N 490.559 2.538 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NCc1nc(-c2ccccc2OC)no1 9647203 NTQFWJALHULCKG-UHFFFAOYSA-N 474.539 2.777 0 40 JFAB CCOC(=O)c1nn(-c2cccc(Br)c2)c(=O)cc1OCC(=O)NC1CCCC1 9761751 MRNUUGJBCXZIMC-UHFFFAOYSA-N 464.316 2.609 0 40 JFAB Cc1ccc(-n2nnnc2SCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1C 9877742 BIFPUNGKGLWMSY-UHFFFAOYSA-N 472.596 2.794 0 40 JFAB O=C(COC(=O)c1ccccc1SCC(=O)N1CCCC1)Nc1ccc2c(c1)OCCO2 10021813 LMVBEZMCRYGBER-UHFFFAOYSA-N 456.520 2.968 0 40 JFAB Cc1cc(C(=O)COC(=O)/C=C/c2cn(C)c(=O)n(C)c2=O)c(C)n1CCC1=CCCCC1 10936984 AFVWYCPFVKZXEX-ZHACJKMWSA-N 453.539 2.832 0 40 JFAB CCN1C[C@@H](CN(C)C(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)Oc2ccccc21 12533125 DEUFUVDTZYCYML-LJQANCHMSA-N 486.638 2.897 0 40 JFAB CC(C)[C@@H](NC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc12)c1ccccc1 12747750 LRGFBZLQQBIWOC-HSZRJFAPSA-N 469.563 2.676 0 40 JFAB Cc1nn(C)c2sc(C(=O)N3CCN(S(=O)(=O)c4ccc(F)c(Cl)c4)CC3)cc12 12761739 SHOXQVYZLPMEJV-UHFFFAOYSA-N 456.952 2.882 0 40 JFAB COc1ccc(Br)cc1S(=O)(=O)N[C@H](CN1CCOCC1)c1ccccc1 12800904 SMTVTFJKELRZQL-QGZVFWFLSA-N 455.374 2.810 0 40 JFAB CC[C@@H](C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 12889663 WOTLZHIBNVZFQZ-OFSQETHSSA-N 491.548 2.863 0 40 JFAB biogenic COc1ccc(-c2noc(COC(=O)[C@@H]3CC(=O)N(c4ccccc4OC)C3)n2)c(OC)c1 12907596 OOGBNUOZSZDBIM-CQSZACIVSA-N 453.451 2.859 0 40 JFAB CCOC(=O)c1c(NC(=O)CN2CCN(c3ccccc3C)CC2)sc(C(=O)NC)c1C 13058644 JVSYLHBHKASIHU-UHFFFAOYSA-N 458.584 2.662 0 40 JFAB COCCOC(=O)c1c(NC(=O)COC(=O)CCc2c[nH]c3ccccc23)sc(C(N)=O)c1C 13100706 JJYZUIXEHGWTCW-UHFFFAOYSA-N 487.534 2.554 0 40 JFAB CCn1cc(C(=O)N[C@@H](CCSC)C(=O)Nc2nccs2)c(=O)c2cc3c(cc21)OCO3 13608646 NCLYHWPELSQOBW-AWEZNQCLSA-N 474.564 2.697 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@H](C)Oc1cccc(Cl)c1 14374021 IZSLNOYNMHAJKC-AWEZNQCLSA-N 454.932 2.776 0 40 JFAB C[C@H](OC(=O)c1cccc(S(=O)(=O)N(C)c2cccc(Cl)c2)c1)C(=O)N1CCOCC1 15224859 LDDMINOIPFOFOI-HNNXBMFYSA-N 466.943 2.569 0 40 JFAB COC(=O)[C@@H]1Cc2ncn(Cc3ccc(Cl)cc3)c2CN1S(=O)(=O)c1ccc(OC)cc1 15676442 RENVBRQBADDQGE-FQEVSTJZSA-N 475.954 2.882 0 40 JFAB biogenic,in-vitro COc1ccc(NC(=O)[C@H]2C[C@H](CCC(N)=O)N[C@@]23C(=O)Nc2c(C)cc(Cl)cc23)cc1 15973264 DNDWTOVLINBWLH-TUVUNVSASA-N 456.930 2.687 0 40 JFAB COC(=O)[C@@]1(CCSC)N[C@H](c2ccccc2C)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21 20150774 QGKJXAMFYPSPLC-SRCYTUNASA-N 496.585 2.881 0 40 JFAB C[C@@H](NC(=O)Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)c1ccc(Cl)cc1Cl 21462194 AEFIFRQBAQXYKG-CYBMUJFWSA-N 458.367 2.817 0 40 JFAB O=C(OCC(=O)N1CCc2ccccc21)c1cccc(C(=O)OCC(=O)N2CCc3ccccc32)n1 22623518 UDLYNNZESVNKOY-UHFFFAOYSA-N 485.496 2.574 0 40 JFAB COc1ccc(OCCN2CCN(CC(=O)N3c4ccccc4NC(=O)C34CCCC4)CC2)cc1 22787932 UZTVOABQVRUPCS-UHFFFAOYSA-N 478.593 2.990 0 40 JFAB Cc1cc(NC(=O)CN2CCN(C[C@H](O)COc3ccc(Oc4ccccc4)cc3)CC2)no1 22843471 SURLRSRSXYSFRB-FQEVSTJZSA-N 466.538 2.771 0 40 JFAB O=C(NCC(F)(F)F)c1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)cc1 24435689 MFGBZJDQZROCPR-KRWDZBQOSA-N 455.458 2.771 0 40 JFAB CN(CCNC(=O)c1ccccc1NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1)c1ccccc1 24871803 XWIQHHRYUFOVCT-UHFFFAOYSA-N 465.535 2.523 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN([C@H]3CC(=O)N(c4c(C)cccc4C)C3=O)CC2)cc1C 25460399 ISOKCCZHJNSWQR-NRFANRHFSA-N 455.580 2.559 0 40 JFAB COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)N(Cc2ccccc2OC)C[C@H]2CCCO2)c1 36392119 WMCKREMQODPXQX-LJQANCHMSA-N 477.535 2.638 0 40 JFAB CCN(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)S(=O)(=O)c1ccc2ccccc2c1 39986903 DUKLUGFQHHCCIY-UHFFFAOYSA-N 495.601 2.924 0 40 JFAB COc1ccc(Cn2nnnc2[C@@H](c2cc3cc(C)c(C)cc3[nH]c2=O)N2CCC(O)CC2)cc1 57589934 YIVGQPDERKMNGF-XMMPIXPASA-N 474.565 2.734 0 40 JFAB Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)NCc1ccccc1CN1C[C@H](C)C[C@@H](C)C1 59286680 UWFHXOULNMTFNQ-WOJBJXKFSA-N 481.641 2.642 0 40 JFAB Cn1c(=O)[nH]c2ncc(-c3cccc(C(=O)NC[C@H]4CN(Cc5ccccc5)CCO4)c3)cc21 95945779 ZCAAPDUELXBEIX-QFIPXVFZSA-N 457.534 2.559 0 40 JFAB COc1ccc(CCN2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5c(Cl)cccc54)[C@@H]3C2=O)cc1OC 104880879 KSEXQRJSHRHGMD-PNOLHXSVSA-N 495.963 2.827 0 40 JFAB COc1cc(CN(C)C(=O)COc2ccc(S(=O)(=O)NCC(C)C)cc2C)cc(OC)c1OC 222758668 ANDVKBSYCCZYHG-UHFFFAOYSA-N 494.610 2.993 0 40 JFAB CC[C@H](C(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1cccc(C)c1)S(C)(=O)=O 223880788 BZAAWWGKVHFTIP-OXJNMPFZSA-N 452.598 2.821 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O 223998628 WNDOUWBLFFMUGT-KRWDZBQOSA-N 451.523 2.625 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O 225438786 PSFKJKFJEPABHU-HNNXBMFYSA-N 485.528 2.813 0 40 JFAB COC(=O)[C@H]1CN(C(=O)Cn2ccc(=O)c3cc(Br)ccc32)c2ccccc2O1 225919217 AYVIDAFKYDFTAF-LJQANCHMSA-N 457.280 2.731 0 40 JFAB COc1cc(CN(C)C(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)cc(OC)c1OC 226071631 TTXPHDKJGUUTBO-UHFFFAOYSA-N 462.568 2.772 0 40 JFAB CN1C(=O)N(CC(=O)N2CCC[C@H]2c2nc(Cc3ccc(F)cc3)n[nH]2)C(=O)C12CCCCC2 257232480 GLARJXUXCHBQQW-SFHVURJKSA-N 468.533 2.795 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCCCC2)c1 408693209 KNHLUEYSLRJBBO-UHFFFAOYSA-N 492.550 2.926 0 40 JFAB COc1ccccc1NC(=O)CN1C(=O)S/C(=C/c2ccc(OCC(=O)O)c(OC)c2)C1=O 409360624 OZTWXQOSBNQBIO-VCHYOVAHSA-N 472.475 2.842 0 40 JFAB Cc1nn(-c2ccccn2)c2nc(C3CC3)cc(C(=O)N3CCN(c4ncnc5c4cnn5C)CC3)c12 521264032 UKPBFMZWKAJUCX-UHFFFAOYSA-N 494.563 2.640 0 40 JFAB O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)NCCn1cnc2ccccc2c1=O 524730313 FBBCQYZCWYEVLU-VWLOTQADSA-N 493.523 2.718 0 40 JFAB biogenic CC(C)CCN1CC(=O)NCCCCCOc2cccc(C(=O)N3CCCN(C)CC3)c2C1 643575142 HAOJKAGCSWQELC-UHFFFAOYSA-N 458.647 2.991 0 40 JFAB Cc1ccc(C(=O)N2CCC[C@@H]3[C@H]2CCCCc2ccccc2OCC(=O)N3C)c(=O)n1C 1848354622 YYFSMNCKAXDTRZ-FGZHOGPDSA-N 451.567 2.931 0 40 JFAB CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 3362075 RWCHVKJUPMDVNP-QFIPXVFZSA-N 491.635 2.576 0 40 JFAB COc1ccc(C2=NO[C@H](Cn3c(Cc4ccc(Cl)cc4)nc4c3c(=O)n(C)c(=O)n4C)C2)cc1 4039256 VWBZRBIQAKYQDG-IBGZPJMESA-N 493.951 2.880 0 40 JFAB CN(C)S(=O)(=O)c1cccc(-c2nnc(SCc3cc(Cl)cc4c3OCOC4)n2N)c1 4144464 DGMYEXAJIRZMAE-UHFFFAOYSA-N 481.987 2.721 0 40 JFAB CC(=O)c1ccc(NC(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2nnnc2SC2CCCC2)cc1 4259399 RSPVLQZNGJQBPU-WJFTUGDTSA-N 459.528 2.866 0 40 JFAB biogenic,in-vitro CCC(C)(C)NC(=O)[C@@H](c1ccc(O)cc1)N(Cc1ccco1)C(=O)c1snc(C(N)=O)c1N 6462044 NJBVVIMFDMSOPV-GOSISDBHSA-N 485.566 2.811 0 40 JFAB COc1ccccc1-c1nc2c3ccccc3nc(SCC(=O)N3CCC(C(N)=O)CC3)n2n1 8992674 YDCBZXYQVCUNFF-UHFFFAOYSA-N 476.562 2.769 0 40 JFAB CC[C@@H](C)[C@@H](NC(=O)c1ccccc1NC(=O)c1ccc(OC)cc1)C(=O)N1CCOCC1 9090556 OOBDOCJXGOAKIY-VGOFRKELSA-N 453.539 2.951 0 40 JFAB CCOC(=O)C1CCN(C(=O)c2cc(CN3C(=O)c4ccccc4C3=O)c(OC)c(OC)c2)CC1 9414862 QJIWMYVSQDJBER-UHFFFAOYSA-N 480.517 2.915 0 40 JFAB COc1cccc(C(=O)[C@H]2[C@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@@H]3[C@H]3C=Cc4ccccc4N32)c1 9423428 GUNZDWGYZPJSTE-HCSYDALLSA-N 458.514 2.942 0 40 JFAB COc1ccc(NC(=O)[C@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 9460878 QGBIUBTYEVFMOU-KRWDZBQOSA-N 459.568 2.548 0 40 JFAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O)NC(=O)NC1CCCCC1 9630524 UNLLHIHOWPWJTO-UHFFFAOYSA-N 477.517 2.841 0 40 JFAB CN(C(=O)COc1ccccc1-c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9641877 UZKTYZZEIQXMLI-UHFFFAOYSA-N 456.502 2.876 0 40 JFAB CCOC(=O)C1=C(COC(=O)c2ccc(OC)cc2F)NC(=O)N[C@@H]1c1ccc(OC)cc1 9646033 LEPQKOQVUMGKEI-HXUWFJFHSA-N 458.442 2.871 0 40 JFAB CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ccc2c(c1)OCO2 9664992 TXZFLVOBHQELMK-IBGZPJMESA-N 468.915 2.554 0 40 JFAB Cc1cc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)c2ccccc2n1 9717047 ZIFGULGCOVIEHS-UHFFFAOYSA-N 496.589 2.653 0 40 JFAB CCOc1ccc(-n2nnc3c(N4CCN(C(=O)c5ccc(OC)cc5)CC4)ncnc32)cc1 9851308 PNWFWYCLNVKZSV-UHFFFAOYSA-N 459.510 2.580 0 40 JFAB CC(=O)Nc1nonc1-c1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)n1-c1ccccc1 9878421 SAEVUUFVFCWGEC-UHFFFAOYSA-N 479.478 2.735 0 40 JFAB CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(=O)n2c3c(sc2n1)CCCC3 9962944 WTXPOMHNJFJTEM-LJQANCHMSA-N 464.547 2.907 0 40 JFAB C[C@@H](OC(=O)c1c(Cl)nc2sccn12)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F 11060365 RAACIDAHFMUFRN-SSDOTTSWSA-N 460.821 2.767 0 40 JFAB NC(=O)c1ccc(NC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c(=O)c3oc4ccccc4c32)cc1 12140780 XBIZYHVYRNCJFZ-UHFFFAOYSA-N 472.432 2.775 0 40 JFAB C[C@H](CC(=O)N1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1)NC(=O)c1ccccc1 12796604 LSUYHPKGMBSUFF-QGZVFWFLSA-N 476.499 2.997 0 40 JFAB CCN(CC(=O)Nc1ccc(Oc2ccccc2Cl)cc1)CC(=O)N[C@@H]1CCS(=O)(=O)C1 12870822 ZKQGAYACWFJGEH-QGZVFWFLSA-N 479.986 2.696 0 40 JFAB Cc1ccc(CNC(=O)NCC(=O)N2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cc1 14344791 CWOQJQGNVCBVOO-UHFFFAOYSA-N 499.420 2.634 0 40 JFAB COC(=O)Cc1c(C(=O)OC)sc2nc(CN3CCN(c4cccc(Cl)c4)CC3)nc(O)c12 15470636 PPUDGTQPVYFPAQ-UHFFFAOYSA-N 490.969 2.875 0 40 JFAB O=S(=O)(c1ccccc1Cl)N1CCN(c2ncnc3c2nnn3-c2cccc(F)c2)CC1 15884166 QMTBYLLWBDXTLS-UHFFFAOYSA-N 473.921 2.514 0 40 JFAB Cc1cc(Cl)ccc1N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)S(C)(=O)=O 19856057 FCBSICJTTMQTFP-UHFFFAOYSA-N 486.015 2.838 0 40 JFAB O[C@@H](COc1ccc(Cl)cc1)CN1CCN(C[C@@H](O)COc2ccc(Cl)cc2)CC1 20064984 NVORDKNEFAUQNW-WOJBJXKFSA-N 455.382 2.791 0 40 JFAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3cccc(OC)c3)CC2)N[C@H]1c1ccc(Cl)cc1 20637159 VWAUZPFSQBPMKT-SFTDATJTSA-N 470.957 2.877 0 40 JFAB CCOC(=O)[C@@H]1C(=O)N(CCOC)c2nc3ccccc3n2[C@H]1c1cc(OC)c(OC)cc1OC 20802481 SPFVEYPNDKNLKE-VXKWHMMOSA-N 483.521 2.824 0 40 JFAB CCCCn1c(S[C@H](C)C(=O)NC(N)=O)nc2cc(S(=O)(=O)N(CC)CC)ccc21 20895928 HCCRPMWLYGNHRG-CYBMUJFWSA-N 455.606 2.542 0 40 JFAB O=C(CN1CCN(CC(=O)N2CCCC2)CC1)Nc1cc(C(F)(F)F)ccc1N1CCCCC1 22802114 BQCPCNZLRCOQCQ-UHFFFAOYSA-N 481.563 2.874 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)C2(C(=O)NCc3ccnc(N4CCOCC4)c3)CCCC2)c1 25760749 HAJAFAPZKATZMA-UHFFFAOYSA-N 457.596 2.938 0 40 JFAB O=C([C@H]1CCCO1)N1CCN(CC(=O)N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccco2)CC1 36386810 FEUGIRUSRFSZDS-IFMALSPDSA-N 470.957 2.934 0 40 JFAB COC(=O)c1c(C)[nH]c(C(=O)Nc2cn(C(=O)c3[nH]c(C)c(C(=O)OC)c3C)nc2C)c1C 65623753 ZXBNBWZNUDJYFF-UHFFFAOYSA-N 455.471 2.595 0 40 JFAB COc1ccc(CCN(C)CN2C(=O)N[C@@]3(CCCN(Cc4ccccc4)C3)C2=O)cc1OC 72277120 RYLHMFFGKPNGOV-AREMUKBSSA-N 466.582 2.722 0 40 JFAB Cn1nccc1[C@@H](CC(=O)N1CCOCC1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 96115734 QZESTWWTPVEUSZ-QGZVFWFLSA-N 475.501 2.986 0 40 JFAB biogenic CCc1ccc(C(=O)N2CCN(C(=O)c3nnn4c3CO[C@@H](c3ccc(OC)cc3)C4)CC2)cc1 97943553 HTYVGWYVHBTPGG-HSZRJFAPSA-N 475.549 2.719 0 40 JFAB CNS(=O)(=O)c1ccc(NC(=O)C23C[C@@H]4C[C@@H](C2)CC(n2cnc(Br)n2)(C4)C3)cc1 102834305 WCGMBRPMQWMESB-NILVNCKXSA-N 494.415 2.883 0 40 JFAB O=C1C[C@H](N2CCN(S(=O)(=O)c3ccccc3F)CC2)C(=O)N1c1ccc(Cl)c(Cl)c1 102988024 APFPNXKLZXBVPX-KRWDZBQOSA-N 486.352 2.771 0 40 JFAB COC(=O)c1ccc(N2C(=O)C[C@H](Sc3ccc(NC(=O)CCC(=O)O)cc3)C2=O)cc1 112294963 PBYQMPGXFYNZAM-KRWDZBQOSA-N 456.476 2.701 0 40 JFAB CN(C)S(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCCCC1)c1ccccc1F 216401444 RFMDAZYNKSJWAG-UHFFFAOYSA-N 462.547 2.703 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 222504437 BPKOWXNZVXROGL-KRWDZBQOSA-N 466.003 2.886 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NCc1ccccc1Cl 223143362 FDQQVWUMEJYOJD-UHFFFAOYSA-N 452.960 2.619 0 40 JFAB COc1ccc(S(=O)(=O)N(C)CC(=O)N(C)Cc2nc(-c3ccc(Cl)cc3)no2)cc1 223239154 DTXRBCBHDAPAHS-UHFFFAOYSA-N 464.931 2.678 0 40 JFAB C[C@H](C(=O)NCc1ccc(CN2CCOCC2)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O 224559700 WOGMPLSISMCVHC-QGZVFWFLSA-N 466.003 2.643 0 40 JFAB CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 224625309 NJYRLGRVOOAORY-NRFANRHFSA-N 485.606 2.597 0 40 JFAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 225711606 QZNOITBJDAFLPK-JOCHJYFZSA-N 474.627 2.631 0 40 JFAB O=C(CCCc1cn[nH]c1)N[C@@H]1C[C@@H](Oc2ccccc2F)[C@H](O)[C@H]1N1CCc2ccccc2C1 257316581 VGEJAGFWSOEYEA-CIOIWQPASA-N 478.568 2.995 0 40 JFAB CCOc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1 260874437 MCLNOGBJYIIQFO-GOSISDBHSA-N 493.601 2.932 0 40 JFAB CC(C)CN1CCC2(CCCN(C(=O)Cc3cccc(F)c3)[C@@H]2CNS(C)(=O)=O)CC1 306126245 DQRMUMRCRRFNIP-OAQYLSRUSA-N 453.624 2.647 0 40 JFAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(Cl)c1OCc1ccc(C(=O)O)cc1 408590098 GBFYVLYRJOSCOQ-LZYBPNLTSA-N 474.853 2.993 0 40 JFAB COc1ccccc1C(=O)NN1C[C@@H](C(=O)OCC(=O)Nc2ccc(Cl)cc2Cl)CC1=O 408651264 CXYCXVYQOFUETK-LBPRGKRZSA-N 480.304 2.677 0 40 JFAB COc1cccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)c1 408662161 NCNLXOZOZXXFAF-NZKJHGSESA-N 476.529 2.819 0 40 JFAB O=C(Cc1ccccc1)N1C[C@H]2C[C@@H](O)CN2C2(CN(Cc3ccc(C(F)(F)F)cc3)C2)C1 514289848 PEXKOLFEKXGUJE-FGZHOGPDSA-N 459.512 2.780 0 40 JFAB biogenic,in-vitro O=C(c1c2c(nn1[C@@H]1CCS(=O)(=O)C1)CCC2)N1CCC[C@H](c2nc3ccccc3o2)C1 585188733 MDIOOFHPFMASPB-JKSUJKDBSA-N 454.552 2.892 0 40 JFAB C[C@@H]1CC(C)(C)N(C)c2cc3oc(=O)c(-c4cc(O)nc(N5CCN(C(N)=O)CC5)n4)cc3cc21 618257504 YKPUBRZXBOKYSJ-CQSZACIVSA-N 478.553 2.878 0 40 JFAB Cc1nn(C)c(C)c1CC(=O)N1CCC[C@]2(CC=CCc3ccccc3OCC(=O)NC2)C1 2037843527 FEGLAKVFMZLZOG-SANMLTNESA-N 450.583 2.886 0 40 JFAB COCCNC(=O)[C@@H](c1ccc(C)o1)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21 4388459 FCGNQPSGPINOTJ-XMMPIXPASA-N 461.522 2.865 0 40 JFAB CCCS(=O)(=O)N1CCC[C@H](c2nc(O)c3nnn(Cc4ccccc4Cl)c3n2)C1 6161931 HEDYLZYNYQLCCX-AWEZNQCLSA-N 450.952 2.548 0 40 JFAB CCOC(=O)C1=NN(C(=O)NC2CCCCC2)[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]12 8782006 RVNXNVYLNHKCGS-RDJZCZTQSA-N 480.443 2.840 0 40 JFAB COc1ccccc1N1CCN(C(=O)c2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)CC1 9063793 PYZOOTIAMZFYCL-UHFFFAOYSA-N 473.595 2.841 0 40 JFAB CCN(CC)c1ccc(-c2nnc(SCC(=O)N(CC)[C@@H]3CCS(=O)(=O)C3)o2)cc1 9126241 HLTRUCWIUIBNPA-QGZVFWFLSA-N 452.602 2.711 0 40 JFAB CC(=O)c1cccc(N(CC(=O)Nc2ccccc2C(=O)N2CCCCC2)S(C)(=O)=O)c1 9227442 XJQVSTPKTBUAMO-UHFFFAOYSA-N 457.552 2.920 0 40 JFAB CC(C)Cn1c(N)c(C(=O)CSc2nnc(-c3ccccc3Br)o2)c(=O)n(C)c1=O 9466171 UZSIOCNJOPGQCG-UHFFFAOYSA-N 494.371 2.573 0 40 JFAB COc1ccc2c(-c3ccccc3)cc(SCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)nc2c1 9508149 OADTVCVBJRQZPA-UHFFFAOYSA-N 462.531 2.865 0 40 JFAB COCCNC(=O)NC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1-c1cc(C)ccc1OC 9584672 JWIIROLDZZQLQU-UHFFFAOYSA-N 490.607 2.945 0 40 JFAB O=C(NCC[C@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1)C(=O)NCc1ccccc1Cl 9744467 YYXNYFWMCWPOMZ-GOSISDBHSA-N 481.977 2.845 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)Nc2ccccc2F)cc1 9745574 RLVJZWCJZZKPBZ-MRXNPFEDSA-N 463.531 2.523 0 40 JFAB COc1cccc([C@]2(C)NC(=O)N(NC(=O)C3CCN(C(=O)c4ccc(Cl)cc4)CC3)C2=O)c1 9798376 VNPMRTQJOQWXES-DEOSSOPVSA-N 484.940 2.699 0 40 JFAB C[C@@]1(NC(=O)CSc2nnc(COc3ccccc3Cl)n2C2CC2)CCS(=O)(=O)C1 9952411 IYGDWBSQSKWOLY-LJQANCHMSA-N 471.004 2.631 0 40 JFAB Cc1cc(N2CCN(CC(=O)N3CCC(C(=O)Nc4ccccc4)CC3)CC2)nc(C(C)C)n1 10988256 KXNSTACIHUYLLC-UHFFFAOYSA-N 464.614 2.908 0 40 JFAB COc1ccc(-c2nc(SCC(=O)Nc3cccc(C)c3)c3c(=O)n(C)c(=O)n(C)c3n2)cc1 11758126 HIILXDYCIDMXPM-UHFFFAOYSA-N 477.546 2.742 0 40 JFAB NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 12599112 NFINPFMRLZFPBT-FQEVSTJZSA-N 475.998 2.957 0 40 JFAB Cc1csc(CC(=O)N2CCN(CC(=O)N[C@H](c3ccc4c(c3)OCCCO4)C(C)C)CC2)n1 12684182 VZLLDNBSLLGVLB-VWLOTQADSA-N 486.638 2.813 0 40 JFAB CN(C)[C@H](CNC(=O)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1)c1cccs1 12976599 TUAXKVRFXMPOQH-GOSISDBHSA-N 457.568 2.846 0 40 JFAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)NCCc1ccc(F)cc1 13146543 OPOXGBUSWSIYBQ-UHFFFAOYSA-N 462.543 2.906 0 40 JFAB O=C(COc1ccc2nc3n(c(=O)c2c1)CCCCC3)N1CCN(c2ccc(F)cc2)CC1 13729546 QLXZAPJAWFOLCT-UHFFFAOYSA-N 450.514 2.990 0 40 JFAB CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)CCNS(=O)(=O)c1ccc(OC)cc1 14136376 YFRBACZRJALSGP-UHFFFAOYSA-N 492.985 2.692 0 40 JFAB O=C(c1cnc2ccccc2n1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 14246910 SBYPOOYYMMXCTL-UHFFFAOYSA-N 461.341 2.539 0 40 JFAB CCNc1ccc(S(=O)(=O)N(C)C)cc1NCC(=O)Nc1ccc(C(=O)N(CC)CC)cc1 15366059 PBHCIJVISSJOIC-UHFFFAOYSA-N 475.615 2.901 0 40 JFAB COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(c2ccccc2Cl)CC1 15402676 IGWQQZFTTKRBRE-NRFANRHFSA-N 454.958 2.844 0 40 JFAB O=C1[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1c1ccc(F)cc1 16010178 WUVJXONIDKVXES-MSZDEVHKSA-N 475.451 2.838 0 40 JFAB CCN(CC(=O)N1CCN(c2ccc(F)cc2)CC1)S(=O)(=O)c1ccc(Br)cc1 16678300 WTZUUBTWXBPUDO-UHFFFAOYSA-N 484.391 2.948 0 40 JFAB COc1ccc2[nH]c3c(c2c1)CCN[C@H]3c1c(O)[nH]c(=O)n(-c2cc(Cl)ccc2C)c1=O 20611031 ITOLWRUKGSLPKJ-FQEVSTJZSA-N 452.898 2.918 0 40 JFAB biogenic COc1ccccc1NC(=O)CSc1ncc(S(=O)(=O)c2cccc(Cl)c2)c(=O)[nH]1 20860941 WNMRVGOBOSBODW-UHFFFAOYSA-N 465.940 2.996 0 40 JFAB Cc1cccc(CS(=O)(=O)N2CCC(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)CC2)c1 21149763 YVOPLXNILHINMJ-UHFFFAOYSA-N 482.606 2.973 0 40 JFAB CCN(CC)S(=O)(=O)c1cc(C(=O)NN2C(=O)N[C@](C)(CCc3ccccc3)C2=O)ccc1C 23945120 GELIVYRSHBYJQC-XMMPIXPASA-N 486.594 2.614 0 40 JFAB O=C(CN1CCN(C(=O)c2cccc(NC(=O)[C@@H]3CCCO3)c2)CC1)Nc1ccccc1Cl 25467451 ZLWBBFHJMPVYIC-NRFANRHFSA-N 470.957 2.854 0 40 JFAB CN(CC(=O)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1)Cc1ccc(F)cc1F 25531116 VBHJFIJAOUEFQC-UHFFFAOYSA-N 457.930 2.583 0 40 JFAB CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)CN1C(=O)N[C@]2(C[C@@H](C)CC(C)(C)C2)C1=O 29231883 IMIAAOHKFLJNKC-FYSMJZIKSA-N 458.559 2.619 0 40 JFAB COc1c(C(=O)N2CCCC2)cn(C)c1-c1nc2cc(NC(=O)[C@H]3CCCO3)ccc2n1C 36369881 JCAQWGGIWOLNEL-LJQANCHMSA-N 451.527 2.941 0 40 JFAB biogenic CN(C1CCCCC1)S(=O)(=O)N1CCN(C(=O)c2ccc(Br)s2)CC1 36396992 LEFBUINQUPPDHI-UHFFFAOYSA-N 450.424 2.778 0 40 JFAB O=C(Cn1nc2c(-c3nc(-c4cccc(F)c4)no3)cccn2c1=O)NCc1ccc(F)cc1 57504399 FOXGQEFLXIOIEP-UHFFFAOYSA-N 462.416 2.808 0 40 JFAB CCOC(=O)C1=C(CN2CCC(C(=O)OCC)CC2)NC(=O)N[C@H]1c1ccc(SC)cc1 67286921 FJUJBCONSMZZQF-FQEVSTJZSA-N 461.584 2.855 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3cccc(OC)c3)CC2)NC(=O)N[C@H]1c1ccccc1OC 67287528 ARAMDADVNJKSCK-DEOSSOPVSA-N 480.565 2.697 0 40 JFAB CCCn1c(SCC(=O)N2CCN(CC(=O)NC(C)(C)C)CC2)nnc1-c1cccc(C)c1 95360799 PDTARYGZAAGHLE-UHFFFAOYSA-N 472.659 2.815 0 40 JFAB COc1ccccc1CC(=O)N1CCN(C(=O)c2nnn3c2CO[C@@H](c2ccc(Cl)cc2)C3)CC1 97943519 ZCAJZLFKYBNJKT-JOCHJYFZSA-N 495.967 2.739 0 40 JFAB O=C(Cc1cccs1)Nc1ccc(S(=O)(=O)N2C[C@@H]3C[C@@H](C2)Cn2c3cccc2=O)cc1 100820015 VFXGSWPQUNWDNJ-IRXDYDNUSA-N 469.588 2.899 0 40 JFAB COC(=O)[C@@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C/c3cc(Cl)cc(Cl)c3O)c(=O)n12 102813642 LFMORCUBRZHHQC-RULHKUPZSA-N 491.352 2.871 0 40 JFAB CS(=O)(=O)Nc1ccccc1C(=O)OCC(=O)/N=c1/sccn1Cc1ccccc1Cl 103116816 ASBACZDYOLUWSI-LSDHQDQOSA-N 479.967 2.907 0 40 JFAB O=C(NC[C@H]1CCCO1)c1ccccc1NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1 222863107 SQOTXFCANZHPFW-GOSISDBHSA-N 469.563 2.695 0 40 JFAB COc1ccc(OC)c(N([C@@H](C)C(=O)NCc2cccc(CN3CCCC3)c2)S(C)(=O)=O)c1 224629812 WLSMZTBMGRRTGV-SFHVURJKSA-N 475.611 2.771 0 40 JFAB CCOc1ccc(C(=O)N2CCN(CC)CC2)cc1CN(c1ccc(F)cc1)S(C)(=O)=O 224806521 PFHMSIDHBPTVJW-UHFFFAOYSA-N 463.575 2.968 0 40 JFAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225371985 QNLUATUXUOKLTI-GKJHBJHPSA-N 469.582 2.668 0 40 JFAB CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 225388486 KKJKXXTUZVNALS-KRWDZBQOSA-N 466.003 2.886 0 40 JFAB CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 225401547 VEHPNOUJQDRTIU-NRFANRHFSA-N 493.601 2.934 0 40 JFAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)NCCSc2nc(-c3ccccc3)n[nH]2)cc1 226046707 RRRFJAPYYWOMQW-UHFFFAOYSA-N 489.623 2.790 0 40 JFAB COc1ccc([C@@H]2CN(C(=O)c3ccccc3NC(=O)c3ccn(C)n3)CCN2C(C)=O)cc1 257256434 KLLSRYRLLWGHGV-QHCPKHFHSA-N 461.522 2.727 0 40 JFAB COc1cccc(N(CC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1 260936303 YIBOLGILSKROSU-HXUWFJFHSA-N 489.638 2.959 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(c1ccccc1Cl)S(C)(=O)=O 408620613 PTDVKYXXYZOKAI-UHFFFAOYSA-N 456.904 2.549 0 40 JFAB O=C(CN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)NCCN1CCOCC1 408622618 PQQQSFWTXMERHA-UHFFFAOYSA-N 486.421 2.633 0 40 JFAB Cc1cc(Br)c(Cl)cc1NC(=O)COC(=O)CN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408651988 BYQKKOXHZUDZDF-LSLOVBDISA-N 481.730 2.700 0 40 JFAB COC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C[C@H](C=C5C)[C@H]4C3=O)cc2)cc1 408668685 VMFSLTIBKCOWMF-ZECSIRQKSA-N 488.496 2.970 0 40 JFAB CN1CCN(C(=O)c2ccccc2C(=O)Nc2ccc3nc(SCC(N)=O)sc3c2)CC1 408750249 YPSLVMRUAJPEBG-UHFFFAOYSA-N 469.592 2.514 0 40 JFAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCc2ccco2)cc1OC 408978460 IMVQCSJZDYPDPH-UHFFFAOYSA-N 458.536 2.847 0 40 JFAB COc1ccc(C(=O)N[C@]2(C(F)(F)F)NC(=O)N(CCc3ccc(F)cc3)C2=O)c(OC)c1 2344383 FYEZUCHABBJRFV-FQEVSTJZSA-N 469.391 2.626 0 40 JFAB CCOCCCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2ccccc2c1=O 2656839 WYOKRIOLZSKNKH-UHFFFAOYSA-N 455.536 2.960 0 40 JFAB Cc1c(NC(=O)[C@H](C)OC(=O)[C@@H]2CCCN2C(=O)c2cccs2)c(=O)n(-c2ccccc2)n1C 3296510 VKASNQMPEAQOHF-WMZOPIPTSA-N 482.562 2.721 0 40 JFAB CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C 3977977 WJOHZNCJWYWUJD-HNMRBIRUSA-N 494.531 2.938 0 40 JFAB CCOCCCNC(=S)N(Cc1cccnc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 6089645 HJQMJPCYUVAPCP-UHFFFAOYSA-N 468.579 2.998 0 40 JFAB CCN(CC)CCN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=S)NCCCN1CCOCC1 6193338 LJASIBFUJSWTEP-UHFFFAOYSA-N 473.687 2.577 0 40 JFAB COc1ccccc1N(CC(=O)N1CC(=O)Nc2ccccc21)S(=O)(=O)c1ccccc1 9442298 MPOWBWRIQOWVQH-UHFFFAOYSA-N 451.504 2.876 0 40 JFAB COc1cc([C@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@H]2C(=O)c2ccccc2)cc(OC)c1OC 9444368 YCKJNMILXDCOQM-QINHECLXSA-N 454.401 2.816 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CCn1ncc(=O)c2ccccc21 9498180 VCYDABZUWXHWAW-UHFFFAOYSA-N 484.578 2.999 0 40 JFAB O=C(NCc1ccc(N2CCCC2=O)cc1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 9516428 GVKSWDYZFXBVLV-FQEVSTJZSA-N 461.971 2.936 0 40 JFAB O=C(CN1CCC[C@@H]1c1cccs1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 9580132 IXLFCYJAWZAVLD-GOSISDBHSA-N 455.552 2.696 0 40 JFAB CCOCCn1c(=O)c2c(nc3n(-c4ccc(OC)cc4OC)c(-c4ccccc4)cn23)n(C)c1=O 9713334 XRXQCPNOEBCVKV-UHFFFAOYSA-N 489.532 2.859 0 40 JFAB O=C(Cc1ccc(N2CCCC2=O)cc1)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 9783298 RLNXUNOVACYASX-UHFFFAOYSA-N 468.513 2.883 0 40 JFAB CN(CC(=O)Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2)S(=O)(=O)c1cccs1 9812382 SXHHLGLUWVAQRT-UHFFFAOYSA-N 487.559 2.666 0 40 JFAB Cc1cccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2cccc(C)c2)C(=O)NCc2ccccn2)c1 9974078 BQHMXQBEZLGTDW-FGZHOGPDSA-N 476.485 2.850 0 40 JFAB Cc1cccc(Cn2c3c(=O)[nH]c(=O)n(C)c3n3c(-c4ccc(Br)cc4)nnc23)c1 10965020 YPMXXAAVBAZPGJ-UHFFFAOYSA-N 465.311 2.857 0 40 JFAB O=C(CCNS(=O)(=O)c1ccc(Cl)cc1)Nc1cccc(C(=O)NCC(F)(F)F)c1 11455998 IHGIEHBTTSLNMB-UHFFFAOYSA-N 463.865 2.939 0 40 JFAB C[C@H](CCc1ccccc1)NC(=O)[C@@H](C)Sc1nc(C(C)(C)C)nc2c1c(=O)n(C)c(=O)n2C 11457323 GPRBJRQEACOGRK-HZPDHXFCSA-N 483.638 2.943 0 40 JFAB CN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)Cc2cccs2)CC1 12553854 QQDVNFWZBRRQGL-UHFFFAOYSA-N 462.641 2.856 0 40 JFAB COc1ccc([C@@H](NC(=O)C2CCN(S(=O)(=O)c3ccccc3F)CC2)c2nccn2C)cc1 12559102 DZBJAJADXQWMPT-JOCHJYFZSA-N 486.569 2.874 0 40 JFAB O=C(NCC1(N2CCOCC2)CCCCC1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 12569126 SEGOKVXZHGZBMN-UHFFFAOYSA-N 470.035 2.889 0 40 JFAB O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccc2c(c1)OC1(CCCC1)O2 12683641 QCJHXYPGFPGBJQ-UHFFFAOYSA-N 499.589 2.980 0 40 JFAB O=C(CN1CCN(S(=O)(=O)c2cccc(F)c2)CC1)N(Cc1ccccc1)Cc1ccco1 12906298 GVHFJTXSQUAYFZ-UHFFFAOYSA-N 471.554 2.954 0 40 JFAB COc1ccc(OC)c2c1CN(C(=O)CCn1cnc3sc4c(c3c1=O)CCCC4)C[C@H]2O 12974560 QRFYEEFZBXVVHB-MRXNPFEDSA-N 469.563 2.820 0 40 JFAB COc1cc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)cc(OC)c1OCC(N)=O 12993705 QQGIEEWZJBLMGA-QGZVFWFLSA-N 456.495 2.707 0 40 JFAB C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1cccc(S(=O)(=O)N(C)c3ccccc3)c1)C2=O 13165332 ZNOVHNJLDVCMHN-MZNJEOGPSA-N 484.578 2.951 0 40 JFAB COCCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NCc1ccco1)c1cccc(OC)c1 13502469 TWVACRTWGFFDAF-DEOSSOPVSA-N 477.521 2.566 0 40 JFAB Cc1ccc(C(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)cc1S(=O)(=O)NCc1ccccc1 13987755 ZRDSCVSDRKLRJN-UHFFFAOYSA-N 476.558 2.982 0 40 JFAB CNC(=O)[C@H](NC(=O)CCc1nc(-c2ccc(OC)c(OC)c2)no1)c1ccc(F)c(F)c1 14018031 JPQQVSUAYXWPHU-HXUWFJFHSA-N 460.437 2.568 0 40 JFAB O=S(=O)(NCc1cccc(CNS(=O)(=O)c2cccc(F)c2)c1)c1cccc(F)c1 16093127 GHMLIIGMNXJCHG-UHFFFAOYSA-N 452.504 2.922 0 40 JFAB COCCn1nnnc1[C@H](c1cc2ccc(C)c(C)c2[nH]c1=O)N1CCN(c2ccccc2)CC1 19234224 KOBQUOAYHFHSPW-DEOSSOPVSA-N 473.581 2.689 0 40 JFAB COc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(CCCN3CCOCC3)CC(=O)N21 20610246 FYZNTOAVNPXFCM-WNCULLNHSA-N 488.588 2.584 0 40 JFAB biogenic CCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)Nc1cc3c(cc1C(C)=O)OCO3)n2CC(C)C 22372049 KJSDZSXUCOFHSR-UHFFFAOYSA-N 497.552 2.845 0 40 JFAB COc1cc(COC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)ccc1OC(F)F 22881467 YVHWAADTRJQQBU-UHFFFAOYSA-N 457.451 2.675 0 40 JFAB CCOc1cc2c(cc1CNC(=O)CN1C(=O)N[C@@](C)(c3ccc(F)c(F)c3)C1=O)O[C@@H](C)C2 23866821 VMZCITWJLOWFKI-RZFZLAGVSA-N 473.476 2.770 0 40 JFAB CCCCn1c(CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)nc2cc(S(N)(=O)=O)ccc21 23956778 AAKYJQWQPNBIFY-UHFFFAOYSA-N 482.610 2.964 0 40 JFAB Cc1cc(C)c(S(=O)(=O)NCCC(=O)O[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)c(C)c1 24358089 NEXPYTGVOLJASU-MRXNPFEDSA-N 462.524 2.579 0 40 JFAB CC(C)CCn1c(SCC(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)nc2ccccc21 25759932 OIPQUIVGMTYAAH-SFHVURJKSA-N 464.657 2.506 0 40 JFAB Cc1cc(C)c(CNC(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc(F)cc2)c(=O)[nH]1 32769049 LTYHZGVSTLSJQW-JOCHJYFZSA-N 469.538 2.563 0 40 JFAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(CC(=O)N1CCN(c3ncccn3)CC1)CC2 35400145 QZBDJPQMWBVVCB-DEOSSOPVSA-N 479.606 2.852 0 40 JFAB COc1ccccc1C(=O)N[C@@H](CCSC)C(=O)N1CCN(C(=O)Cc2ccc(F)cc2)CC1 46685411 UMHYTGHYJTZBSB-NRFANRHFSA-N 487.597 2.599 0 40 JFAB O=C1OCCN1CCCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 48303018 HIJUBVAURMAXSF-UHFFFAOYSA-N 455.886 2.507 0 40 JFAB CCOC(=O)c1ccc(NC(=O)Cn2nc3ccc(C(=O)Nc4cccc(C)c4)cn3c2=O)cc1 48986713 PYFAFMLRSKXPHY-UHFFFAOYSA-N 473.489 2.872 0 40 JFAB C[C@@]1(c2cccc(Br)c2)NC(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)C1=O 61887674 XLGTVAGVDOJBDP-FQEVSTJZSA-N 460.284 2.626 0 40 JFAB O=C(CN1CCN(C(=O)c2n[nH]c3ccccc23)CC1)Nc1ccnn1Cc1ccccc1Cl 71892589 NHZHGTNADKEEMJ-UHFFFAOYSA-N 477.956 2.858 0 40 JFAB Cc1ccc(-c2cc(NC(=O)CN3CCN([C@H]4CCS(=O)(=O)C4)CC3)n(-c3ccccc3)n2)cc1 95385656 NFJLNOJZPDMOFJ-QHCPKHFHSA-N 493.633 2.591 0 40 JFAB CCOc1ccc(C(=O)N2CCN(C(=O)c3nnn4c3CO[C@H](c3ccccc3)C4)CC2)cc1 97943468 QQKANERFENSKGC-QFIPXVFZSA-N 461.522 2.547 0 40 JFAB C[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)N1CCN(c2ccc(F)cc2)CC1 106375814 JZTKDRRRVXOILW-AWEZNQCLSA-N 470.364 2.604 0 40 JFAB CCOc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1OC 214666090 FVHJQKFRFVVKFE-XNTDXEJSSA-N 485.356 2.752 0 40 JFAB COc1cccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1 222877400 DZCJXNBRGBBBRK-KRWDZBQOSA-N 493.601 2.932 0 40 JFAB CN(c1ccc(OCC(=O)Nc2ccccc2C(=O)NCc2ccco2)cc1)S(C)(=O)=O 223239687 FRONOEYERITJEL-UHFFFAOYSA-N 457.508 2.623 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O 223859303 KVXRDGFUQZHEBS-SFHVURJKSA-N 493.601 2.934 0 40 JFAB CCc1ccc(OCCNC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1 224105836 GKMUHSNLVBEKJL-UHFFFAOYSA-N 452.960 2.732 0 40 JFAB COc1ccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)c(OC)c1OC 225524205 BCIGIPVKQNVLRR-GOSISDBHSA-N 462.568 2.738 0 40 JFAB CNC(=O)[C@@]1(c2ccccn2)CCCN(C(=O)c2ccc(OC)c(OCc3ccccn3)c2)C1 257257745 KQWZRPISZJFUDV-SANMLTNESA-N 460.534 2.984 0 40 JFAB C[C@]1(C2CCN(C(=O)c3ccc(OCC(=O)O)cc3)CC2)CN(c2ccccc2)C(=O)CO1 257258613 KUTKHBKHVUHGKP-RUZDIDTESA-N 452.507 2.824 0 40 JFAB COc1ccc(Cl)cc1N([C@H](C)C(=O)Nc1ccc(N2CCOCC2)cc1)S(C)(=O)=O 260892652 CAFYNLBJCNRSLE-OAHLLOKOSA-N 467.975 2.978 0 40 JFAB COC(=O)COc1c(/C=C2/SC(=O)N(CC(=O)N3CCC(C)CC3)C2=O)cccc1OC 408532329 OAYKBSGKGVRIJB-GZTJUZNOSA-N 462.524 2.542 0 40 JFAB COC[C@H](C)NC(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(OC)c(OC)c1 408611216 SLGGZQKOKHLGSY-KRWDZBQOSA-N 450.557 2.667 0 40 JFAB O=C(C[C@]1(COc2ccc(F)cc2)CN(C(=O)Cn2ccc3ccccc32)CCO1)N1CCOCC1 585283183 CYTMQHCSTJWXBH-HHHXNRCGSA-N 495.551 2.706 0 40 JFAB Cc1cc(OC[C@]2(CC(=O)N3CCOCC3)CN(C(=O)CC[C@@H]3CCCO3)CCO2)ccc1Cl 585287559 YVNAVNFDKGATPL-CPJSRVTESA-N 495.016 2.833 0 40 JFAB Cc1ocnc1C(=O)N1CCCCNC(=O)c2cc(Cl)ccc2OC[C@@H](C(C)C)NC(=O)C1 643559040 JNDZOLGKXBLLCW-SFHVURJKSA-N 476.961 2.822 0 40 JFAB CC(=O)c1cccc(S(=O)(=O)N(Cc2cc3c(C)cc(C)cc3[nH]c2=O)C[C@@H]2COCCO2)c1 1335315 DZQXVCDHEDJANB-OAQYLSRUSA-N 484.574 2.954 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccs3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 2059838 WJIVFVWCNODZEQ-JAORQVBISA-N 498.582 2.794 0 40 JFAB 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O=C(CNc1ccccc1C(=O)NC1CC1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 9516231 UZFQRIZFJMDDPN-UHFFFAOYSA-N 456.568 2.804 0 40 JFAB Cc1cc(C)n2nc(SCc3ccccc3C(=O)OCC(=O)NC(=O)NC3CCCC3)nc2n1 9555424 HCWMBBKUSXLPJX-UHFFFAOYSA-N 482.566 2.959 0 40 JFAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCc1cccnc1)c1ccc(F)c(F)c1 9669073 YLSDHANGVTWUHJ-UHFFFAOYSA-N 474.489 2.695 0 40 JFAB Cc1cc(C(=O)COC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c(C)n1Cc1ccco1 9715965 HBUHIWZTHFDRSP-UHFFFAOYSA-N 486.546 2.807 0 40 JFAB Cc1cc(C)c(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)NCc2ccco2)c(C)c1 9746172 AHLFQHWTWAELLS-IBGZPJMESA-N 461.584 2.571 0 40 JFAB Cc1cccc(N2CCCn3c2nc2c3c(=O)n(CC(=O)OCc3ccccc3)c(=O)n2C)c1C 10104929 WURQXMBSQGNIKL-UHFFFAOYSA-N 473.533 2.799 0 40 JFAB Cc1ccc(C(C)C)c(OC[C@@H](O)Cn2c(N3CCC[C@H](C)C3)nc3c2c(=O)n(C)c(=O)n3C)c1 10386124 ROGGLTPKFKZNIH-OALUTQOASA-N 483.613 2.542 0 40 JFAB c1cc(N2CCOCC2)ncc1Nc1nc(CN2CCOCC2)nc2sc3c(c12)CCC3 10643183 VIULOOQJJKMVMB-UHFFFAOYSA-N 452.584 2.987 0 40 JFAB Cn1c(=O)c2c(SCC(=O)Nc3cccc(Cl)c3)nc(-c3ccco3)nc2n(C)c1=O 11758262 BWBNCWYPPCZBBL-UHFFFAOYSA-N 457.899 2.671 0 40 JFAB Cc1c(Cc2ccccc2)c(=O)oc2cc(OC[C@@H](O)CN3CCC(C(N)=O)CC3)ccc12 12390419 XTOUNVKAMYEELG-FQEVSTJZSA-N 450.535 2.629 0 40 JFAB COc1ccc2cc(C(=O)O[C@@H](C)C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)c(C)nc2c1 12454374 NHYOVBDXWXFUKU-SFHVURJKSA-N 497.573 2.630 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)C[C@@H]2OC(=O)c3ccccc32)c1 12521645 GMWMPVXHIDXVNF-QFIPXVFZSA-N 487.578 2.794 0 40 JFAB CCc1ccccc1-n1c(S[C@@H](C)C(=O)Nc2sccc2C(N)=O)nnc1N1CCOCC1 12735925 ZOLHYFPFLBXSDU-AWEZNQCLSA-N 486.623 2.946 0 40 JFAB C[C@@]12CCC(=O)N1[C@H](C(=O)NCCN1C(=O)S/C(=C\c3ccc(OC(F)F)cc3)C1=O)CS2 12948598 OYMSCMUUMQSSLT-KBYUHYOFSA-N 497.545 2.895 0 40 JFAB COc1ccccc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 13038407 FVSAWNONDBIKFG-UHFFFAOYSA-N 457.474 2.659 0 40 JFAB COc1ccccc1NC(=O)CN1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 13056435 NJXKZIYSQVNYQC-UHFFFAOYSA-N 457.474 2.659 0 40 JFAB CCCN(S(=O)(=O)c1ccc(OCC)cc1)S(=O)(=O)c1ccc(NC(C)=O)c(OC)c1 13148076 KTHDOAMCXWIMBO-UHFFFAOYSA-N 470.569 2.842 0 40 JFAB COC[C@@H](C)n1c(SCC(=O)NC(=O)Nc2ccc3c(c2)OCO3)nc2ccccc2c1=O 14109364 IFJWPOUCXHDTQL-CYBMUJFWSA-N 470.507 2.773 0 40 JFAB Cc1ccc(-c2nn(CN3CCN(S(=O)(=O)N4CCCCCC4)CC3)c(=S)[nH]2)cc1 14202061 ZSDJGLUAAPSTIF-UHFFFAOYSA-N 450.634 2.612 0 40 JFAB C[C@H](OC(=O)c1ccccc1NS(=O)(=O)c1cccs1)C(=O)NC(=O)NC(C)(C)C 15643046 RPSIOIBOULFUPQ-LBPRGKRZSA-N 453.542 2.719 0 40 JFAB O=C(NCCc1c[nH]c2ccccc12)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C[C@]23C=C[C@H]1O3 15894151 TYISQZWULVEIOK-PCEGQDSGSA-N 457.486 2.542 0 40 JFAB biogenic Cc1ccc(-c2cc(C(=O)NC[C@@H]3CCCO3)c3c(C)nn([C@@H]4CCS(=O)(=O)C4)c3n2)cc1 17051361 IHLQTPZNRPZGIR-MOPGFXCFSA-N 468.579 2.984 0 40 JFAB CC[C@@H](C(=O)Nc1cc(S(=O)(=O)NC(C)C)ccc1OC)N(c1ccc(C)cc1)S(C)(=O)=O 20490736 JGXMNCFTZWYUKT-FQEVSTJZSA-N 497.639 2.874 0 40 JFAB C[C@@H](C(=O)Nc1ccc(OCc2ccccc2)cc1)N1CCN(CC(=O)N2CCCC2)CC1 22226185 QQFKPYRQMRQLLJ-NRFANRHFSA-N 450.583 2.833 0 40 JFAB O=C(O[C@H]1CCOC1=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 23076240 ICZLITAOMBLKHJ-AWEZNQCLSA-N 455.838 2.618 0 40 JFAB O=C(CSc1nnc2ccc(C(F)(F)F)cn12)NCC1(N2CCOCC2)CCCCC1 24145669 OKJKFUUOKPUIAO-UHFFFAOYSA-N 457.522 2.992 0 40 JFAB Cc1nn(C)c(C)c1CN1CCN(C(=O)c2ccc(Cn3cc(Br)cn3)o2)CC1 28227217 BHKGARYRZYJGQS-UHFFFAOYSA-N 461.364 2.595 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCN3CCc4ccccc4C3)CC2)cc1 29837967 QYURHRPYMCPMFQ-UHFFFAOYSA-N 471.623 2.661 0 40 JFAB O=C(Cn1c(=O)oc2ccccc21)N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1 32371170 RZXCVYMPNUSNND-UHFFFAOYSA-N 453.886 2.642 0 40 JFAB COCCNS(=O)(=O)c1ccc(C)c(C(=O)N(C)CC(=O)Nc2cccc3ccccc23)c1 33026140 XBKFOEMFNCMKMU-UHFFFAOYSA-N 469.563 2.784 0 40 JFAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(N4CCOCC4)cc3)cc2)n1 44843867 WBYDFVGJRFSKCK-UHFFFAOYSA-N 453.524 2.675 0 40 JFAB O=C(CN1CCN(C(=O)c2ccco2)CC1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 62286310 KKMGOVHGRKTWJV-UHFFFAOYSA-N 495.001 2.504 0 40 JFAB O=C(Cn1cnc2nc(N3CCC(C(=O)NC4CC4)CC3)sc2c1=O)Nc1cccc(Cl)c1 65101304 HDYMBYWISJKXTP-UHFFFAOYSA-N 486.985 2.640 0 40 JFAB CC(C)(C)NC(=O)[C@@H]1N(c2ccccc2)C(=O)[C@H]2[C@@H](C(=O)NCc3cccs3)[C@H]3C=C[C@@]21O3 100431837 WBERAOVVTLXGMQ-LAMKJYLKSA-N 465.575 2.634 0 40 JFAB CCOC(=O)COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)OC)C1=O 205693599 KPYRCNFCUSDSEF-NTUHNPAUSA-N 458.286 2.600 0 40 JFAB CN(C)S(=O)(=O)c1ccc(OCCNC(=O)C2CCN(Cc3cccc(Cl)c3)CC2)cc1 224247438 WILIQSUASNGROX-UHFFFAOYSA-N 480.030 2.998 0 40 JFAB COc1ccc(S(=O)(=O)N(C)CC(=O)N(C)Cc2nc(-c3ccccc3Cl)no2)cc1 224521787 MKBUYQBSLGTRNC-UHFFFAOYSA-N 464.931 2.678 0 40 JFAB O=C(NCc1cccc(CN2CCOCC2)c1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 224733646 PSVMOOAOEKFEDM-UHFFFAOYSA-N 492.041 2.889 0 40 JFAB CCOc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1 225461102 AGEWWAOQUDAQNP-IBGZPJMESA-N 475.611 2.793 0 40 JFAB CC[C@@H]1CCCCN1CCCNC(=O)C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1 225499251 BSBHCMGYLVLONP-HXUWFJFHSA-N 451.633 2.867 0 40 JFAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC(N)=O)cc2)Cc2ccccc2)cc1C 226046320 BXUNJHLDCSORBO-UHFFFAOYSA-N 481.574 2.861 0 40 JFAB COc1ccccc1N1CCN(S(=O)(=O)c2ccc(O[C@@H](C)C(=O)NCC(C)C)cc2)CC1 408605003 MJFLUOXVPNWPAC-IBGZPJMESA-N 475.611 2.746 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 408618520 KRGOBTATGJQIPH-UHFFFAOYSA-N 470.931 2.857 0 40 JFAB CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccccc3OC)C2)cc1 408660590 USMAIBJYCSWBIG-KRWDZBQOSA-N 454.479 2.797 0 40 JFAB CCc1cccc(C(C)C)c1NC(=O)C(=O)[C@H](C(=O)C(=O)OC)c1nc2ccccc2[nH]c1=O 1629298 QGURYSGOPFGJIB-GOSISDBHSA-N 463.490 2.642 0 40 JFAB COc1cc(C2=N/C(=C/c3cc(OC)c(OC(C)=O)c(OC)c3)C(=O)O2)cc(OC)c1OC 3360757 XWDJKWWHAHGYBQ-VIZOYTHASA-N 457.435 2.999 0 40 JFAB COc1cc(NC(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NC(=O)C4CC4)c(=O)n2C3)cc(OC)c1 4236208 ZFQMLQJBOFWYGA-GOEBONIOSA-N 452.511 2.865 0 40 JFAB biogenic,in-vitro CCCCNC(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1 8452901 ZKUFBMQZTQVBMQ-UHFFFAOYSA-N 466.556 2.833 0 40 JFAB CC[C@H](C)n1c(S[C@H](C)C(=O)OC)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 8893288 KJWNSMVZANVKOA-LSDHHAIUSA-N 468.601 2.591 0 40 JFAB Cc1csc(CC(=O)N2CCN(C(=O)C3CCN(C(=O)/C=C/c4ccccc4)CC3)CC2)n1 9112568 XANWPHCBHLCGPK-BQYQJAHWSA-N 466.607 2.617 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(N4CCOCC4)cc3)c2)C[C@H](C)O1 9222132 SSVFPXHLCFJVKP-ROUUACIJSA-N 459.568 2.573 0 40 JFAB COC(=O)[C@H](CCSC)NC(=O)CSCc1nc2sc3c(c2c(=O)[nH]1)CCCC3 9255838 ZZQBJLKEWVHFPU-LBPRGKRZSA-N 455.627 2.508 0 40 JFAB COc1ccc(C(=O)CSc2nc(-c3ccc(OC)cc3)nc3c2c(=O)n(C)c(=O)n3C)cc1 9382396 VXVOFPFUUXAVRJ-UHFFFAOYSA-N 478.530 2.686 0 40 JFAB NC(=O)c1ccsc1NC(=O)COC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 9510668 NWQYMCSBEVCUQE-IBGZPJMESA-N 481.530 2.866 0 40 JFAB CCN(CC(=O)NCc1cccs1)C(=O)CN1C(=O)N[C@@](C)(c2cccc3ccccc23)C1=O 9513432 FCWFDWOIDMZBDZ-VWLOTQADSA-N 478.574 2.833 0 40 JFAB C[C@H](Sc1nnc(COc2ccccc2Cl)n1C1CC1)C(=O)N(C)[C@H]1CCS(=O)(=O)C1 9606845 KTPPTNJRDJLAHA-ZFWWWQNUSA-N 485.031 2.972 0 40 JFAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1cccc(S(=O)(=O)N(C)C)c1 9631598 HFEQRSDKLWGOJD-UHFFFAOYSA-N 477.583 2.823 0 40 JFAB COc1ccc2[nH]c(S[C@H](C)C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)nc2c1 9729925 XCGYZKSIVYINTM-CQSZACIVSA-N 476.580 2.712 0 40 JFAB CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1OS(=O)(=O)c1ccc(OCC)cc1 9761657 ZINQNFHKUXZZSD-UHFFFAOYSA-N 458.492 2.884 0 40 JFAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)[C@H](C)N(c2cc(C)ccc2C)S(C)(=O)=O)c1 10359415 XQUDKESTSGGTHS-HNNXBMFYSA-N 462.524 2.670 0 40 JFAB C[C@H](Sc1nc(C(C)(C)C)nc2c1c(=O)n(C)c(=O)n2C)C(=O)NC12CC3CC(CC(C3)C1)C2 11457268 VYHXLDHZGDYHRP-AAOVJSJKSA-N 485.654 2.890 0 40 JFAB COc1cc(OC)c(NC(=O)Cc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)cc1Cl 11601406 OGACPIHSFGLQTA-UHFFFAOYSA-N 484.958 2.568 0 40 JFAB COc1ccc(N2C[C@@H](C(=O)O[C@@H](C)C(=O)N3CCCc4ccccc43)CC2=O)c(OC)c1 11834738 QMOMCKUPQAEBSA-WMZOPIPTSA-N 452.507 2.968 0 40 JFAB CCOc1ccc(C(=O)NCC(=O)OCC(=O)Nc2ccc(F)c(F)c2F)cc1OCC 12652824 GIUJWFGAVVPLQW-UHFFFAOYSA-N 454.401 2.813 0 40 JFAB COc1ccc(C(=O)O[C@@H](C)C(=O)NC2CCCC2)cc1S(=O)(=O)N1CCCCCC1 13031684 UFVWUZFORZOQIP-INIZCTEOSA-N 452.573 2.864 0 40 JFAB Cn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCC(=O)c1cn(C)c2ccccc12 13956719 BBJNQAVMPSCDJK-UHFFFAOYSA-N 463.519 2.941 0 40 JFAB C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)C2CCN(C(=O)Nc3ccccc3)CC2)C1=O 14118209 ZJLKOKGDRQVEHZ-VWLOTQADSA-N 463.538 2.905 0 40 JFAB C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)NCCSc2ccc(Cl)cc2)C1=O 14140177 IERBCCIRYKSXMM-NRFANRHFSA-N 461.927 2.744 0 40 JFAB CCn1nnc2cc(C(=O)N3CCN(S(=O)(=O)c4ccc(Cl)c(Cl)c4)CC3)ccc21 14226770 QJQJLYHJTHEXIN-UHFFFAOYSA-N 468.366 2.905 0 40 JFAB COc1ccc(OC[C@H](O)CNC2CCN(C[C@H](O)Cn3ccc4ccccc43)CC2)cc1 15022310 PCHFZIUQJBKFIR-PKTZIBPZSA-N 453.583 2.505 0 40 JFAB CCCCNS(=O)(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c1 15577658 JQVXIRRYVIHHJK-UHFFFAOYSA-N 479.624 2.804 0 40 JFAB COc1ccc(CNC(=O)c2ccc(N3C(=O)[C@H](C)CS3(=O)=O)cc2Cl)cc1OC 15858354 YNCOCQVAEKVNER-GFCCVEGCSA-N 452.916 2.600 0 40 JFAB Cc1nc(C)c(C(=O)NCCn2ncc3c(N4CCN(Cc5ccccc5)CC4)ncnc32)s1 16991851 NIGRGZUNLBUECV-UHFFFAOYSA-N 476.610 2.652 0 40 JFAB COCCNS(=O)(=O)c1ccc(OCC(=O)N[C@H](C)c2cccc(Br)c2)cc1 20021147 JZRJGAOHXGECNW-CQSZACIVSA-N 471.373 2.630 0 40 JFAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(C(N)=O)cc2)cc1 22271653 GPTLYIYYPPPXFO-JOCHJYFZSA-N 467.547 2.713 0 40 JFAB Cc1nnc(SCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1Cc1ccccc1 23466506 RVCWSIGKONUHOZ-UHFFFAOYSA-N 465.579 2.800 0 40 JFAB O=C(c1cccnc1N1CCCC1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 23873062 ZZSXANJWBQJFDJ-UHFFFAOYSA-N 454.596 2.707 0 40 JFAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2cc(Cl)ccc2N2CCN(C)CC2)C1=O 24023654 JPTCHOIHHPQXDM-XMMPIXPASA-N 469.973 2.888 0 40 JFAB COc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2O)cc1OCc1ccncc1 24745791 WKOHSODBRKIVMG-UHFFFAOYSA-N 499.545 2.648 0 40 JFAB CNC(=O)[C@@H]1Cc2ccccc2CN1CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 26134000 QGDFSZFJHFVZHD-QHCPKHFHSA-N 454.530 2.612 0 40 JFAB CCOC(=O)c1c(NC(=O)[C@@H](C)Nc2ccc3c(c2)NC(=O)[C@H](C)O3)sc(C(=O)NC)c1C 29693998 VNSSCMZLBFILJY-NEPJUHHUSA-N 474.539 2.751 0 40 JFAB CC[C@H](C)NC(=O)CN1CCN(S(=O)(=O)c2c(Cl)cc(Br)cc2Cl)CC1 30008719 UWAGFVRMUGFJOJ-NSHDSACASA-N 487.247 2.977 0 40 JFAB O=C(c1cnc2c(cnn2Cc2ccccc2)c1)N1CCN(S(=O)(=O)c2cccs2)CC1 30914931 GBROTCJAZBZNDC-UHFFFAOYSA-N 467.576 2.688 0 40 JFAB Cc1ccc(S(=O)(=O)N[C@H](CCOC(=O)c2cnc3n(c2=O)CCS3)c2ccccc2)cc1 39996363 MBPSPZWQXPERKU-HXUWFJFHSA-N 485.587 2.924 0 40 JFAB COc1ccc(OC[C@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3F)CC2)cc1 44840234 NOWPMEOKSXWEBP-KRWDZBQOSA-N 464.559 2.960 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N[C@H]2CCN([C@@H](C)c3ccccc3)C2)CC1 58159495 HLPMHYUGSMHSSS-UWJYYQICSA-N 460.600 2.644 0 40 JFAB COc1ccc([C@H](C)NC(=O)Cn2c(-c3ccccc3)nc(C)c(CCO)c2=O)cc1OC 67321127 QKBMFXSONAQNFO-INIZCTEOSA-N 451.523 2.648 0 40 JFAB O=C1C[C@H](N2CCN(S(=O)(=O)c3ccccc3F)CC2)C(=O)N1c1ccc2ccccc2c1 84605888 NYPXVMJGMRJQOC-NRFANRHFSA-N 467.522 2.617 0 40 JFAB O=C(c1ccc2ccccc2n1)N1CCN(C(=O)c2nnn3c2CO[C@H](c2ccccc2)C3)CC1 97111319 LZBKOCMZFDPNFR-QHCPKHFHSA-N 468.517 2.696 0 40 JFAB O=C(CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCCCC1 101476523 WUTBWWIQBOZANP-CALCHBBNSA-N 456.008 2.553 0 40 JFAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 222621202 AWFZUWJBRSWHJU-NRFANRHFSA-N 463.575 2.924 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 223520970 MZFDZQRXSNSQFB-KRWDZBQOSA-N 466.003 2.968 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 224024746 UTZSLPHGSOEGSY-QGZVFWFLSA-N 496.029 2.976 0 40 JFAB CN(C)S(=O)(=O)c1ccc(OCCNS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 224221334 NTVHRYVJNGMBLU-UHFFFAOYSA-N 453.369 2.601 0 40 JFAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1nc(-c2cccc(OC)c2)no1 224580447 USAFVKUBIZPDJY-IBGZPJMESA-N 474.539 2.615 0 40 JFAB CC(=O)c1cccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1 260890139 CVIHGMIEHOKBBM-GOSISDBHSA-N 487.622 2.987 0 40 JFAB O=C(CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)NCCN1CCOCC1 408618303 FZXKFDYLMBTOPD-UHFFFAOYSA-N 486.421 2.633 0 40 JFAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCOCC2)c2cccc(C)c2C)cc1 408630087 NJLKZAHQISUGLW-UHFFFAOYSA-N 459.612 2.646 0 40 JFAB O=C(COC(=O)CN1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O)Nc1cc(C(F)(F)F)ccc1Cl 408661828 ONKRXLDXEAYPOF-QEWLZKHVSA-N 458.820 2.872 0 40 JFAB O=C(O)COc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc1Br 409125221 MWUBPSPPDOOULJ-YCRREMRBSA-N 495.101 2.796 0 40 JFAB CCCN1C(=O)N/C(=C/c2cc(Br)c(OCC(=O)O)c(Br)c2)C1=O 409233718 WGWCTTRZDCWZLS-IZZDOVSWSA-N 462.094 2.978 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCOCC4)o3)c(=O)n2[C@H]1c1ccc(C)cc1 575443477 FWCGQLJVKHKRNN-WNPPMXKSSA-N 493.585 2.536 0 40 JFAB COc1ccc2nnc(CCCC(=O)N3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@H]56)[C@@H]43)n2n1 1547138159 SMUJURNZQKMKBE-UVPKRVSESA-N 450.587 2.877 0 40 JFAB biogenic CCC(=O)N1CC[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@@H]2C1)CCOCC3 1615108525 VWPNLIIFBNUKBW-XPWALMASSA-N 467.610 2.604 0 40 JFAB COC(=O)c1ccccc1S(=O)(=O)N(Cc1cc2ccc(C)cc2[nH]c1=O)C[C@@H]1CCCO1 913873 VVFOXNGFPREJRC-IBGZPJMESA-N 470.547 2.993 0 40 JFAB CCn1c(SCC(=O)NC[C@H]2CCCO2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 4005162 OATQWXDQFBTIMJ-MRXNPFEDSA-N 466.629 2.618 0 40 JFAB COCCNC(=O)C[C@@H]1c2nc(NC(=O)c3ccco3)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO 4222438 QXECEXAFHHQEBZ-GBMMWRDOSA-N 491.610 2.557 0 40 JFAB biogenic,in-vitro CCSc1nnc(NC(=O)CSc2nnc(CNC(=O)c3ccc(OC)c(OC)c3)o2)s1 8684441 MTKBSRGJMZWHOZ-UHFFFAOYSA-N 496.596 2.711 0 40 JFAB COc1ccc([C@H](CNC(=O)[C@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)N2CCCCC2)cc1 8751616 IYZWCAWFALEORB-PKTZIBPZSA-N 496.633 2.952 0 40 JFAB COCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12 8791483 JJECKJHHZMPJDQ-SONWIMMPSA-N 488.588 2.931 0 40 JFAB biogenic COCCN(C(=O)CCC(=O)Nc1ccccn1)[C@H](C(=O)NC(C)(C)C)c1ccc(OC)cc1 8994883 FGWIERJARNVZAN-QHCPKHFHSA-N 470.570 2.940 0 40 JFAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccccc2OC)cc1 9052364 VUMVACBVWAQXGQ-QFIPXVFZSA-N 454.548 2.910 0 40 JFAB O=C(COC(=O)CNS(=O)(=O)/C=C/c1ccccc1)Nc1ccc(OC(F)(F)F)cc1 9283659 VJZYCTYLSCVDRV-ZHACJKMWSA-N 458.414 2.657 0 40 JFAB COc1ccc(C(=O)NCc2nnc(S[C@H](C)c3nc4ccccc4c(=O)[nH]3)n2C)cc1 9304214 VAXOBAVNKSNRMB-CYBMUJFWSA-N 450.524 2.844 0 40 JFAB COc1ccc(C2=NN(C(=O)CN3C(=O)c4ccccc4S3(=O)=O)[C@H](c3ccco3)C2)cc1 9417912 DPUFLLODEHUOCO-IBGZPJMESA-N 465.487 2.811 0 40 JFAB CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)/C=C/c2cnc3ccccc3n2)c1 9545988 FESYGVOROKIMJK-JXMROGBWSA-N 474.926 2.729 0 40 JFAB CC(C)[C@@H](NC(=O)c1ccc2c(c1)OCO2)c1nnc(SCC(=O)Nc2nccs2)n1C 9699140 PNSKJOLKMHHEPJ-MRXNPFEDSA-N 474.568 2.858 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)Cc1n[nH]c(=O)c2ccccc12 9712829 VAOCQWVGHHYUHT-UHFFFAOYSA-N 470.551 2.678 0 40 JFAB in-vitro C[C@]1(c2cc(F)ccc2F)NC(=O)N(CC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)C1=O 9877127 HSHGRMKAPOIWGS-MHECFPHRSA-N 471.460 2.867 0 40 JFAB NS(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)Cc3c(F)cccc3Cl)CC2)cc1 9985543 IJGFQODLDZLMFS-UHFFFAOYSA-N 453.923 2.546 0 40 JFAB O=C(NCc1cnn(-c2ccccc2)c1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 11564571 GVTJNURMZAMWCM-UHFFFAOYSA-N 496.589 2.751 0 40 JFAB COc1cc(OC)c2c(C)c(CC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)c(=O)oc2c1 11867575 HWNKZTJPSHMSST-LJQANCHMSA-N 464.474 2.955 0 40 JFAB biogenic Cc1cc(N2CCN(C)CC2)ccc1NC(=O)CCNS(=O)(=O)c1ccccc1Cl 12517080 CYIXGCLZACRJTP-UHFFFAOYSA-N 450.992 2.707 0 40 JFAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)N3C[C@H](C)O[C@H](C)C3)CC2)c(C)c1 12633790 KVYDKLGPTTWRTI-ZCNNSNEGSA-N 480.627 2.580 0 40 JFAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)C[C@H]3c4ccccc4C=CN3C(C)=O)CC2)cc1 12789818 BWLYJFJSLHITHV-DEOSSOPVSA-N 481.574 2.686 0 40 JFAB O=C1N[C@]2(CCc3ccccc32)C(=O)N1CC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 12794550 OOFCQLRPMOXIAK-IBVKSMDESA-N 461.518 2.905 0 40 JFAB C[C@H](OC(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1)C(=O)Nc1ccc(C(N)=O)cc1 12908960 JIMFZBSCYIKGQM-YOEHRIQHSA-N 457.914 2.862 0 40 JFAB COc1ccc(C[C@@H](NC(C)=O)C(=O)NC2CCN(C(=O)Nc3ccccc3OC)CC2)c(OC)c1 13085351 OTQRTFBEHPDGHR-JOCHJYFZSA-N 498.580 2.572 0 40 JFAB C[C@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)n1c(=O)oc2ccccc21 14109587 NRZMJZUCRKUVMS-CQSZACIVSA-N 483.468 2.707 0 40 JFAB C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)CSc2nnc(-c3cccnc3)n2C2CC2)C1=O 14113013 AUKFUJMZRCNROS-DEOSSOPVSA-N 491.577 2.742 0 40 JFAB CC1CCC2(CC1)NC(=O)N(NC(=O)CSc1nnc([C@@H](C)Oc3ccccc3F)o1)C2=O 14196759 ZAURAYIQUDZBBC-BXWNDJAQSA-N 477.518 2.973 0 40 JFAB Cc1cc(C)c2nc(NC(=O)c3cccc(S(=O)(=O)N[C@H]4CCS(=O)(=O)C4)c3)sc2c1 14249053 AVBKNXBCXAUNOG-HNNXBMFYSA-N 479.605 2.631 0 40 JFAB CCC[C@]1(C(=O)OC)N[C@@H](c2ccc(OC)c(OC)c2)[C@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]21 19501975 FRBXZKHVONDOQG-YGWSKSRPSA-N 496.516 2.595 0 40 JFAB O=C(NCc1ccncc1)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1 20481261 FLDQFGJOINJTBY-UHFFFAOYSA-N 452.374 2.702 0 40 JFAB COc1cccc(CN2CCN(CC(=O)Nc3sc4c(c3C(N)=O)CC[C@H](C)C4)CC2)c1 20568837 SAGXNVQXOPSZOG-INIZCTEOSA-N 456.612 2.737 0 40 JFAB CC(=O)NC(=S)Nc1cccc(Cl)c1N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 21577596 OFOBPNCQWGOZFZ-UHFFFAOYSA-N 467.016 2.992 0 40 JFAB COc1ccc(C)c(S(=O)(=O)N2CCC[C@H]2C(=O)N2CCN(c3ccccc3F)CC2)c1 22230074 IIRMIABKRCSHSO-NRFANRHFSA-N 461.559 2.645 0 40 JFAB Cc1nc(COc2ccccc2C(=O)N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)no1 23691570 PLYRMUZNNKQGJW-UHFFFAOYSA-N 476.942 2.757 0 40 JFAB COc1ccc(NC(=O)c2cc(C)n(CC(F)(F)F)c2C)cc1S(=O)(=O)N1CCOCC1 27071728 YVGGIRVNBFUSKF-UHFFFAOYSA-N 475.489 2.949 0 40 JFAB COc1cc(OC)cc([C@@H](NC(=O)CCNS(=O)(=O)c2ccc(C)c(C)c2)c2nccn2C)c1 29130039 CJJOLYXKSLNFNX-HSZRJFAPSA-N 486.594 2.628 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccncc3)c(=O)n2[C@@H]1c1ccccc1OC(C)C 33714556 ATGYQJHVMZBKLR-VOSMRYOYSA-N 463.559 2.981 0 40 JFAB COC(=O)c1c(NC(=O)CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)sc(C)c1C 35414361 ATOSPLIESUHXIA-UHFFFAOYSA-N 486.015 2.750 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NS(=O)(=O)c1ccc(N2CCCC2=O)c(C)c1 38755780 NOOHQKBDIURVOC-UHFFFAOYSA-N 493.607 2.716 0 40 JFAB Cc1cc(Cc2ccc(S(=O)(=O)N(C)CC(=O)Nc3ccc(F)c(Cl)c3)cc2)c(=O)[nH]n1 44803917 NAKIDXCGMKMNJB-UHFFFAOYSA-N 478.933 2.721 0 40 JFAB COc1ccccc1C(=O)N[C@H](CCSC)C(=O)N1CCN(C(=O)Cc2ccc(F)cc2)CC1 46685413 UMHYTGHYJTZBSB-OAQYLSRUSA-N 487.597 2.599 0 40 JFAB C[C@H](CN(C)c1ccccc1)NS(=O)(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 48353709 JVELVNYHLMYEOZ-GOSISDBHSA-N 451.614 2.664 0 40 JFAB CCOc1ccccc1N1CCN(CC2=C(C(=O)OC)[C@H](c3cccc(OC)c3)NC(=O)N2)CC1 57414633 OXJCRAYMQNNQIN-DEOSSOPVSA-N 480.565 2.697 0 40 JFAB O=C(NC[C@H]1CCCCN1Cc1ccccc1)c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1 60162232 NOWQVHFJOCZEKT-PKTZIBPZSA-N 471.623 2.928 0 40 JFAB O=C(/C=C/c1ccc2c(c1)OCO2)Nc1c2c(nn1CC(=O)NCc1ccco1)CSC2 95927412 RAUPBALNWVRFCE-GQCTYLIASA-N 452.492 2.920 0 40 JFAB CN(C)S(=O)(=O)c1ccc(C(=O)/N=c2/sc3cc(Br)ccc3n2C)cc1 100536289 FQVFWQNELJUITN-HTXNQAPBSA-N 454.371 2.994 0 40 JFAB O=C(O)CCCN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@@H]4[C@@H]3Sc3[nH]c(=O)sc3C43CCCCC3)[C@H]2C1=O 101262098 MVYUPMVLFWOTID-HBCXIOBYSA-N 462.593 2.845 0 40 JFAB COc1ccc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5ccc(Cl)cc5)no4)[C@@H]3C2=O)cc1OC 101272290 FQHMTZKDHOTNNN-ROUUACIJSA-N 468.857 2.901 0 40 JFAB COc1cccc(OC)c1CNC(=O)COc1ccc(S(=O)(=O)N2CCCCCC2)cc1 222748911 HFLGSHQRCANRFW-UHFFFAOYSA-N 462.568 2.964 0 40 JFAB COc1ccc(OC)c(N(CCCC(=O)NCCOc2cccc(C)c2)S(C)(=O)=O)c1 224718461 SYGNULUTXNBHGC-UHFFFAOYSA-N 450.557 2.754 0 40 JFAB COc1ccc(C(=O)N2CC[C@H](Oc3ccccc3)[C@@H](CC(=O)N3CCOCC3)C2)cc1F 257235143 GWPWYDLBRHZHHI-UGKGYDQZSA-N 456.514 2.993 0 40 JFAB Cn1c(=O)n(C)c2cc(NC(=O)CN3CC[C@@]4(CCCO4)[C@@H](OCc4ccccc4)C3)ccc21 257304305 SKZBFHRUHAFSRA-OZXSUGGESA-N 464.566 2.656 0 40 JFAB CNC(=O)[C@H]1CN(C(=O)c2ccccc2Nc2nc(C)cc(C)n2)CCN1Cc1ccccc1 257338280 YWSLGXMNCYKOBS-HSZRJFAPSA-N 458.566 2.910 0 40 JFAB COc1ccc(OC)c(N(CC(=O)NC[C@H]2COc3ccccc3O2)S(=O)(=O)c2ccccc2)c1 260910192 XGFHQBLGXLOZGF-IBGZPJMESA-N 498.557 2.855 0 40 JFAB C[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 408596998 VMSDAFONVILMJA-CQSZACIVSA-N 459.465 2.860 0 40 JFAB COc1ccc(C)cc1S(=O)(=O)N[C@@H](C)C(=O)N1CCN(c2cc(Cl)ccc2C)CC1 408597505 XCQPPAGGSBQCLE-KRWDZBQOSA-N 466.003 2.981 0 40 JFAB CCN1CCN(C(=O)CN(Cc2ccc(Br)cc2)S(=O)(=O)c2ccccc2)CC1 409389593 QNPBANDUYWQTSP-UHFFFAOYSA-N 480.428 2.804 0 40 JFAB Cc1cc(C)n(CCOc2ccc(CN3C[C@H](O)[C@@H](N4CCN(c5ccccc5)CC4)C3)cc2)n1 585270594 NDZSBTJVWQSFSE-NSOVKSMOSA-N 475.637 2.946 0 40 JFAB CCOc1cc(CN(C)C[C@H](O)COC2CCCCC2)ccc1OCCN1CCOCC1 585273484 PWVGTPYUVPWRSG-QFIPXVFZSA-N 450.620 2.938 0 40 JFAB C[C@@H](CO)NC(=O)CCc1ccc2c(c1)CN(Cc1ccccc1)CC(=O)NCCCCCO2 643575840 PHYYPNINNGXGFW-NRFANRHFSA-N 467.610 2.797 0 40 JFAB CN(C[C@@H](O)CO)C(=O)c1ccc2c(c1)CNCCCCCCCN2C(=O)COc1ccccc1 643583772 LGLLDGCOODENRS-HSZRJFAPSA-N 483.609 2.578 0 40 JFAB NC(=O)c1cc(NC(=O)COC(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)cc(C(N)=O)c1 3442509 UFHHBKGRGOFXQJ-UHFFFAOYSA-N 483.484 2.533 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCCC4)o3)c(=O)n2[C@H]1c1ccccc1 8399175 VYRYKFYAMLHQBU-SIWPHUPXSA-N 463.559 2.992 0 40 JFAB COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)NC3CCCC3)cc2)cc1OC 8430415 MRSPURGTNFZICO-UHFFFAOYSA-N 462.568 2.662 0 40 JFAB COc1ccc(C2=NN(C(=O)CN3C[C@H](C(N)=O)Oc4ccccc43)[C@H](c3ccco3)C2)cc1 8747248 CNYKPOQNADWBSW-NZQKXSOJSA-N 460.490 2.719 0 40 JFAB CN(C[C@@H](O)CO)C(=O)COc1cc2c(c3oc(=O)cc(-c4ccccc4)c13)CCC(C)(C)O2 8764466 UJILHNOKPXAHHA-QGZVFWFLSA-N 467.518 2.754 0 40 JFAB biogenic COc1ccc(CN(C(=O)c2cc(=O)c3ccc(C)cc3o2)[C@@H]2CCS(=O)(=O)C2)cc1OC 8915164 KECVEPLWCBDFHF-QGZVFWFLSA-N 471.531 2.948 0 40 JFAB COc1ccc(C(=O)Nc2nnc(SCC(=O)Nc3nnc(C)s3)s2)c(OC)c1 9367074 MDRBGQVGTGKAHT-UHFFFAOYSA-N 452.543 2.698 0 40 JFAB O=C(CSc1nc(-c2ccccc2)n[nH]1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 9577081 VIPKERYIMBCBCX-LFIBNONCSA-N 469.592 2.709 0 40 JFAB C[C@H](OC(=O)CSc1ncnc2sccc12)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F 9593011 YNFWNDFCGIKHII-VIFPVBQESA-N 484.481 2.887 0 40 JFAB Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCN(C(=O)[C@@H]3CCS(=O)(=O)C3)CC2)cc1 9883210 OSLNZWSOWMQXHK-OAQYLSRUSA-N 492.601 2.567 0 40 JFAB Cc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1cccc(N(C)S(C)(=O)=O)c1)S(C)(=O)=O 10336284 FKSZKSBXXJTDML-AWEZNQCLSA-N 474.004 2.837 0 40 JFAB C[C@]1(c2ccc(Cl)c(Cl)c2)NC(=O)N(CC(=O)Nc2ccc(S(C)(=O)=O)cc2)C1=O 11279397 KGRMDVSGXAQXIQ-LJQANCHMSA-N 470.334 2.803 0 40 JFAB Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 12536085 OMCBCNFDOATJKY-UHFFFAOYSA-N 499.614 2.943 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3c[nH]nc3-c3ccc(F)cc3)CC2)cc1 12559604 CLHVZGNUOILGPX-UHFFFAOYSA-N 458.515 2.761 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC[C@@H](c1ccco1)N1CCCCC1 12567740 PMAAPLYRLQPNGC-NRFANRHFSA-N 461.584 2.566 0 40 JFAB CN(CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)Cc1cnn(-c2ccccc2)c1 12681730 PMBRBQGPKMNQFW-UHFFFAOYSA-N 453.568 2.727 0 40 JFAB C[C@@H](c1ccccc1)N1C[C@@H](C(=O)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)CC1=O 13164063 MUPCIRNJDPGNHU-ICSRJNTNSA-N 452.530 2.518 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc2)c1 15307906 WONKGJBHZNHJFU-UHFFFAOYSA-N 452.536 2.824 0 40 JFAB COc1ccc(Cl)cc1NC(=O)CN(C)CC(=O)N1CCN(Cc2ccccc2F)CC1 15441882 DMOIEXYOCIGTHW-UHFFFAOYSA-N 462.953 2.702 0 40 JFAB Cc1cc(-n2c(C)cc(C(=O)OCC(=O)N(c3ccccc3)[C@H]3C=CS(=O)(=O)C3)c2C)no1 16685409 IJWMBOSWIGGBPJ-IBGZPJMESA-N 469.519 2.891 0 40 JFAB COc1c2c(cc3c1[C@@H](c1c(O)n(-c4ccccc4)c(=S)n(C)c1=O)N(C)CC3)OCO2 17146194 CUUNIAYHXYPEMV-SFHVURJKSA-N 453.520 2.926 0 40 JFAB biogenic O=C(Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1)N[C@H]1CCS(=O)(=O)C1 17638186 XGGYVRHSQPLLRE-AWEZNQCLSA-N 477.391 2.640 0 40 JFAB CC(C)(C)N1C(=O)NC(=O)[C@]2(Cc3ccccc3N3CCN(Cc4ccc5c(c4)OCO5)C[C@@H]32)C1=O 18039481 NPPONKHEHCSPER-AJTFRIOCSA-N 490.560 2.526 0 40 JFAB CCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)COc1ccc(N2CCCC2=O)cc1 18058226 ZUGFEUHIWBHLEW-UHFFFAOYSA-N 480.565 2.516 0 40 JFAB CC(C)Cn1c(CCC(N)=O)nnc1S[C@@H](C)C(=O)N1c2ccccc2NC(=O)C1(C)C 18597497 PMZCGXDLJIIFJV-AWEZNQCLSA-N 458.588 2.597 0 40 JFAB O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(Cl)cc3)N2C(=O)CN1CCN1CCOCC1 20411207 ZGIVGFSMVFHYEC-DHLKQENFSA-N 478.980 2.838 0 40 JFAB biogenic COc1ccc(F)cc1CN1CCN(C(=O)CCC(=O)Nc2nnc(CC(C)C)s2)CC1 20438207 LNNQUUBUBXDTHE-UHFFFAOYSA-N 463.579 2.947 0 40 JFAB Cn1ccnc1SCC(=O)Nc1ccc(C(=O)N2CCN(c3ccccc3O)CC2)cc1 21334365 VWORAEYXVVHGBB-UHFFFAOYSA-N 451.552 2.819 0 40 JFAB CCN1CCN(C(=O)[C@@H](C)Sc2nc3nn(-c4ccccc4)c(=O)c-3c3n2CCCCC3)CC1 21739188 RSUZGBZMRKSDQF-GOSISDBHSA-N 480.638 2.905 0 40 JFAB O=C1C[C@@H](N2CCN(C/C=C/c3ccccc3)CC2)C(=O)N1Cc1ccc(N2CCCC2=O)cc1 22467583 LOPVVBTUCIBIDJ-JJZPWCRDSA-N 472.589 2.772 0 40 JFAB CCN1CCN([C@@H](CNS(=O)(=O)c2ccc(Br)cc2)c2cccnc2)CC1 22784443 PUHATTDVSLJAFC-IBGZPJMESA-N 453.406 2.501 0 40 JFAB C[C@@H](C(=O)N(C)[C@@H]1CCS(=O)(=O)C1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 22791706 WNAOTIGDLASZTL-FDDCHVKYSA-N 491.604 2.706 0 40 JFAB NC(=O)Cn1c(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)nc2ccccc2c1=O 22804749 OAQFJASNNUVSIC-UHFFFAOYSA-N 467.573 2.789 0 40 JFAB Cc1cccc2sc(N(Cc3ccccc3)C(=O)CN3CCN([C@H]4CCS(=O)(=O)C4)CC3)nc12 22915559 RETMXQNFDATMRX-NRFANRHFSA-N 498.674 2.943 0 40 JFAB CN1CCN(CC2(NC(=O)C3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)CCCCC2)CC1 22935492 PVKGLWYZGWJXBM-UHFFFAOYSA-N 497.105 2.807 0 40 JFAB CC[C@@]1(c2ccccc2)NC(=O)N(CN2CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)C1=O 23866932 BASUDPMUVGXWPI-DEOSSOPVSA-N 470.595 2.506 0 40 JFAB COc1cc(C(=O)Nc2ccnn2Cc2ccc(Br)cc2)cc(OC)c1OCC(N)=O 25321453 GYODEMHWWCHRCP-UHFFFAOYSA-N 489.326 2.828 0 40 JFAB Cc1nc(C)c(-c2nnc(SCC(=O)N3CCN(S(=O)(=O)Cc4ccccc4)CC3)o2)s1 25588268 NJXZGMLWYNGWNL-UHFFFAOYSA-N 493.636 2.576 0 40 JFAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CN(Cc2cccs2)C[C@@H]2CCCO2)C1=O 28731043 SRGMTCJVDYDIQU-MBSDFSHPSA-N 456.568 2.618 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H](C)NC(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc1C 30963193 OKLYGWOJRADOAM-MWMKELGTSA-N 487.666 2.857 0 40 JFAB Cc1nc(NC(=O)[C@H]2CC(=O)N(c3ccc(Br)cc3)C2)sc1SCC(N)=O 31797498 UHIFOVYJGAVARB-JTQLQIEISA-N 469.386 2.783 0 40 JFAB COc1ccc(C(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)cc1Br 32125460 UNNWHAWNWGDOIP-UHFFFAOYSA-N 468.373 2.792 0 40 JFAB C[C@@H](OC(=O)c1cccnc1Oc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 32776212 ARWQLWCLFFPZCM-LJQANCHMSA-N 495.557 2.952 0 40 JFAB O=C(O)CCC(=O)N1Cc2[nH]cnc2C[C@H]1c1nc(-c2ccc(OC(F)(F)F)cc2)no1 35442237 SZSXPNVGJYCTPK-AWEZNQCLSA-N 451.361 2.849 0 40 JFAB biogenic,in-vitro O=c1c2nnn(-c3ccccc3)c2ncn1Cc1nc(-c2ccc(Br)cc2)no1 45971080 PXZFPTNPMNZLFO-UHFFFAOYSA-N 450.256 2.838 0 40 JFAB CCOC(=O)c1ccc(NC(=O)Cn2ccn3nc(-c4ccc5c(c4)OCO5)cc3c2=O)cc1 46005182 OOOQURMFSRQGBW-UHFFFAOYSA-N 460.446 2.707 0 40 JFAB O=C(NCc1ccc(F)cc1)C(=O)NC[C@H](c1ccco1)N1CCN(c2ccc(F)cc2)CC1 56945472 DPHHDRPEHALLJX-JOCHJYFZSA-N 468.504 2.854 0 40 JFAB Cc1cc2nn(CC(=O)Nc3ccc4c(c3)CCC4)c(=O)n2c(N2CCc3ccccc3C2)n1 57506052 XSPLTMLSPREOKX-UHFFFAOYSA-N 454.534 2.890 0 40 JFAB O=C(OCC(=O)N1CCN(Cc2ccccc2)CC1)[C@H]1CCCN(C(=O)Nc2ccccc2)C1 70012653 ZHIYKNNZFWLMSH-QFIPXVFZSA-N 464.566 2.818 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)/N=c3/sc4cc(F)ccc4n3C)cc2)C[C@H](C)O1 100846720 KTPMCVNZEIWCSJ-HBRJRDIYSA-N 463.556 2.918 0 40 JFAB O=C(CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 102843406 WATOREUPMMULKO-PMACEKPBSA-N 461.584 2.755 0 40 JFAB CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 222613671 CQZORRUEDRDNDP-DENIHFKCSA-N 499.633 2.986 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CCc1ccc(S(=O)(=O)NC(C)C)cc1 222850544 COWRFLXTHBPSIV-UHFFFAOYSA-N 467.613 2.503 0 40 JFAB CC(C)CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 224502572 XHSGOVYZWUREOC-SFHVURJKSA-N 495.592 2.963 0 40 JFAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)NCc1ccccc1-n1ccnc1C 225231441 IKRHLRBBQPNWNA-UHFFFAOYSA-N 456.568 2.689 0 40 JFAB Cc1ncccc1C(=O)N1CC[C@H](Oc2ccc(F)cc2)[C@@H](CC(=O)N2CCN(C)CC2)C1 257267626 MICUJSPYEBVUDF-CVDCTZTESA-N 454.546 2.603 0 40 JFAB Cc1ccc2c(c1)O[C@H](C(=O)NC[C@H]1COc3ccccc3O1)CN2S(=O)(=O)c1ccccc1 260907933 UJQMMHOXHSZGJB-UUOWRZLLSA-N 480.542 2.908 0 40 JFAB Cc1c(Cl)cccc1NC(=O)COc1ccc(N2C[C@H](C(=O)NC[C@H](C)O)CC2=O)cc1 408616471 ZCFYHXSWAIAEIR-GOEBONIOSA-N 459.930 2.516 0 40 JFAB COc1ccccc1NC(=O)COC(=O)[C@H]1CC(=O)N(c2ccc(C(=O)OC(C)C)cc2)C1 408660018 UIDKHSLCOCTCAF-KRWDZBQOSA-N 454.479 2.795 0 40 JFAB COc1cc(C(=O)N2CCO[C@](COc3ccccc3)(CC(=O)N3CCCCC3)C2)ccn1 585284956 KNFUKULQHMTANY-RUZDIDTESA-N 453.539 2.783 0 40 JFAB Cc1nc(CN2CC[C@@]3(CN(C(=O)CC4(O)CCC4)C[C@H]3c3cn(C(C)C)cn3)C2=O)cs1 1565548125 SLWHXKKMYYSHQF-CYFREDJKSA-N 471.627 2.879 0 40 JFAB COc1ccc(C(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)o2)cc1 901088 GCVYZHGAXLCENR-UHFFFAOYSA-N 475.548 2.741 0 40 JFAB CC(=O)c1ccc(S(=O)(=O)N(Cc2cc3cc(C)c(C)cc3[nH]c2=O)C[C@@H]2COCCO2)cc1 1335253 HIQGLNCSRWWFAQ-JOCHJYFZSA-N 484.574 2.954 0 40 JFAB Cc1cccc(NC(=O)Cn2c(=O)n(CC(=O)NCCc3ccccc3)c(=O)c3ccccc32)c1C 2686569 FKOHMJKZOVPVJN-UHFFFAOYSA-N 484.556 2.778 0 40 JFAB COCC(=O)Nc1nc2c(s1)C[C@H]1[C@@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)NC1CCCC1 3841098 RLLXFJNKQXUENW-FJPMOXAOSA-N 479.643 2.592 0 40 JFAB biogenic,in-vitro COc1cccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)cc3)o2)c1 4101330 FUGATMLBQOERIH-GJZGRUSLSA-N 472.523 2.795 0 40 JFAB COc1ccc(C(=O)N[C@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5ccc(N(C)C)cc5)n4)CO[C@H]23)cc1 5397756 ZQYBKCVEHADYDJ-CJRSTVEYSA-N 475.549 2.595 0 40 JFAB biogenic,in-vitro CCN1CCN(c2ccc(NS(=O)(=O)c3c(C)nc4sccn4c3=O)cc2Cl)CC1 8594521 PYHXSASAAZQSPM-UHFFFAOYSA-N 468.004 2.661 0 40 JFAB COc1ccccc1N1CCN2c3ccc(C(F)(F)F)cc3C[C@]3(C(=O)NC(=O)N(C)C3=O)[C@H]2C1 8695482 GOTGIVQKUAMOKM-AUSIDOKSSA-N 488.466 2.660 0 40 JFAB O=C1CSc2ccc(C(=O)NN3C(=O)NC(c4ccccc4)(c4ccccc4)C3=O)cc2N1 8755485 HQWRPNBCAATDQB-UHFFFAOYSA-N 458.499 2.871 0 40 JFAB C[C@@H](Sc1nc(-c2cccs2)n[nH]1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 8862326 VDCMVJGKAFXAEI-CYBMUJFWSA-N 479.609 2.673 0 40 JFAB CCC(=O)N(c1nnc(SCC(=O)N2CCN(c3ccccc3OC)CC2)s1)C1CC1 9368364 MFULNDNRHABEFX-UHFFFAOYSA-N 461.613 2.893 0 40 JFAB NC(=O)c1ccsc1NC(=O)COC(=O)c1ccccc1C(=O)c1ccc2c(c1)OCCO2 9464784 GTPVTSOSGJWUHH-UHFFFAOYSA-N 466.471 2.645 0 40 JFAB COc1cccc(N2C[C@@H](C(=O)Nc3nnc(SCC(=O)Nc4nccs4)s3)CC2=O)c1 9517942 JCVHGNVXMMAIPV-NSHDSACASA-N 490.592 2.726 0 40 JFAB C[C@@H]1C[C@@H](C)CN(C(=O)COC(=O)c2ccccc2NS(=O)(=O)c2ccc3c(c2)OCCO3)C1 9562887 QXRRQBWTPYWNOI-IAGOWNOFSA-N 488.562 2.920 0 40 JFAB Cc1nc(Cc2nnc(SCc3cccc(S(=O)(=O)N4CCOCC4)c3)o2)cs1 9911335 VBALVMDPBAHBLX-UHFFFAOYSA-N 452.583 2.739 0 40 JFAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccc(Cl)cc3)CC2)N[C@H]1c1ccccc1OC 10157521 XKNMFHHDWSQDOX-RTWAWAEBSA-N 470.957 2.877 0 40 JFAB COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)NCCc1nnc2ccccn12 11545675 TVLZIAHXNNQCJN-UHFFFAOYSA-N 455.474 2.507 0 40 JFAB COc1ccc(CNC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1 12530413 LJVDBDBSPRYEOM-UHFFFAOYSA-N 460.552 2.733 0 40 JFAB CCn1c(=O)c(C(=O)CSc2nc(C)c(C)n2C[C@@H]2CCCO2)c(N)n(Cc2ccccc2)c1=O 12604097 XUTSADSFIKQPCA-IBGZPJMESA-N 497.621 2.628 0 40 JFAB O=C(CN1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1)NC12CC3CC(CC(C3)C1)C2 12981190 OPZZBRCDCSNBGY-UHFFFAOYSA-N 452.020 2.731 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H]3C(=O)NCc3ccc(F)cc3)CC2)cc1 13513436 GEIJFPZHUYVODD-QHCPKHFHSA-N 487.597 2.842 0 40 JFAB CCn1cc(C(=O)N[C@@H](CC(C)C)C(=O)Nc2nccs2)c(=O)c2cc3c(cc21)OCO3 13608018 ZATGYONUEFXOSF-HNNXBMFYSA-N 456.524 2.990 0 40 JFAB CCOc1ccccc1C(=O)N[C@H](C(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1OC)C(C)C 13687140 BOTFCAFNFDHTJM-NRFANRHFSA-N 477.583 2.737 0 40 JFAB O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)s1)NCC1(N2CCOCC2)CCCCC1 14184645 SUZZTODWCFJJPF-UHFFFAOYSA-N 469.673 2.617 0 40 JFAB C[C@@H](c1nnc(SCC(=O)NCCc2ccccc2)n1C)N1C(=O)COc2ccccc21 15019123 OFOOITYQABONHF-INIZCTEOSA-N 451.552 2.753 0 40 JFAB CCCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(Br)ccc1Br 16084270 FIQPVAVIWPFCDW-LLVKDONJSA-N 475.224 2.799 0 40 JFAB Cc1ccc(C(=O)NCCOc2ccc3ccccc3c2)cc1S(=O)(=O)N1CCOCC1 16142168 WEPPLESVRGKCCW-UHFFFAOYSA-N 454.548 2.978 0 40 JFAB COc1ccc(CNC(=O)C(=O)NC[C@H](c2cccs2)S(=O)(=O)c2ccccc2)cc1 16953741 LSQVRBSLZWPJJN-HXUWFJFHSA-N 458.561 2.704 0 40 JFAB O=C(NCc1ccco1)C(=O)NC[C@H](c1cccs1)S(=O)(=O)c1ccc(Cl)cc1 17169852 MYGIXBZWJWJPLW-QGZVFWFLSA-N 452.941 2.942 0 40 JFAB O=C(COc1ccc(Cl)cc1Cl)OCCN1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 19869066 CWHACSZCDNKLEH-UHFFFAOYSA-N 498.388 2.682 0 40 JFAB CCN1CCN([C@@H](c2cc3ccc(C)cc3[nH]c2=O)c2nnnn2Cc2ccc(OC)cc2)CC1 19941482 JITMIYTXAKLDNW-DEOSSOPVSA-N 473.581 2.607 0 40 JFAB CCOC(=O)c1c(CN2CCOCC2)n(CC(=O)OC)c2cc(Br)c(OC)cc12 20437129 CWPTXECXYYAWHU-UHFFFAOYSA-N 469.332 2.594 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c(N3CCCC3=O)c2)cc1 22523446 YJYVBUPSQCEJNR-UHFFFAOYSA-N 481.596 2.653 0 40 JFAB O=C(c1cccc(S(=O)(=O)N2CCCCC2)c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 23872953 BYLMBSHKFPFAAZ-UHFFFAOYSA-N 471.579 2.548 0 40 JFAB Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)N2CCN(Cc3ccccc3)CC2)CC1 24611200 NRYFFGQTSWPASK-UHFFFAOYSA-N 455.624 2.881 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3ccccc3C)CC2)NC(=O)N[C@@H]1c1ccc(OC)cc1 25791454 XXOAWVOSVVRDQN-XMMPIXPASA-N 464.566 2.997 0 40 JFAB CCOc1ccc2nc(NC(=O)c3nc(S(C)(=O)=O)ncc3Br)sc2c1 27745397 HDKHPWDZUNMZRE-UHFFFAOYSA-N 457.331 2.903 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(CC(=O)c3cc(C)n(C[C@H]4CCCO4)c3C)CC2)cc1 30573205 TXECDKPOCPCKON-OAQYLSRUSA-N 459.612 2.782 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)NC[C@@H]2C=C(C)[C@H](CC(=O)NCCN(C)C)C[C@H]2C(C)C)cc1 30880263 VHQKHOSAVBDUEO-HFMPRLQTSA-N 492.686 2.846 0 40 JFAB biogenic,in-vitro CC1(C)O[C@@H]2O[C@H]([C@@H]3COC(C)(C)O3)[C@H](OC(=O)CCCNC(=O)OCc3ccccc3)[C@@H]2O1 35361007 WRZCTNADBXUVGP-WTNASJBWSA-N 479.526 2.633 0 40 JFAB biogenic CCN1C[C@@H](CN(C)C(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)Oc2ccccc21 39996392 VOTFKLJQLLSKTD-OAHLLOKOSA-N 451.976 2.950 0 40 JFAB O=C(CCCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccccc1F 44891279 ZNSFIBXEDVLKCM-UHFFFAOYSA-N 451.495 2.607 0 40 JFAB COc1ccc(Cl)cc1NC(=O)Cn1nc(S(=O)(=O)c2cccc(F)c2)ccc1=O 49421707 FIMWIKMEZGETEA-UHFFFAOYSA-N 451.863 2.516 0 40 JFAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)[C@H](C)OC[C@H]3CCCCO3)CC2)c1C 58157660 NQISNMABBJGYHO-LEWJYISDSA-N 452.617 2.727 0 40 JFAB CCOC(=O)C1=C(CN2CCC[C@H](C(=O)OCC)C2)NC(=O)N[C@H]1c1ccc(OCC)c(OC)c1 67286705 YFOINETTYTXGJA-JTSKRJEESA-N 489.569 2.540 0 40 JFAB COc1ccc(-c2cc3nn(CC(=O)N[C@@H](C)c4ccc(OC)c(OC)c4)c(=O)n3c(C)n2)cc1 67319413 XJAPJOMEFKCYEY-HNNXBMFYSA-N 477.521 2.770 0 40 JFAB O=C(CCN1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C1=O)OCC(=O)c1ccc(Br)cc1 102076183 TVJBVDHEPWFWLX-DIZUZXFTSA-N 458.308 2.618 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 223740034 SDGVUXKCUNFAOL-KRWDZBQOSA-N 466.003 2.968 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 224021343 UHWYFOPDDSFMRR-LJQANCHMSA-N 475.611 2.631 0 40 JFAB Cc1ccc(CN(C(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)[C@@H](C)C(=O)NCC(C)C)cc1 224198918 LHESYORIFHDYBJ-ILWGZMRPSA-N 453.583 2.826 0 40 JFAB CCOc1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1Cl 224494999 IHGIBMQSPMVLHH-UHFFFAOYSA-N 468.959 2.568 0 40 JFAB CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 225382636 QILYEYYTHZVUJL-QHCPKHFHSA-N 489.638 2.958 0 40 JFAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)N(C)Cc1ccc(OC)c(OC)c1 225632792 RSVVTXHUMYMCBE-UHFFFAOYSA-N 450.557 2.554 0 40 JFAB CC[C@H](C)NC(=O)CN(c1c(C)n(C)n(-c2ccccc2)c1=O)S(=O)(=O)c1ccccc1 408777530 BKSAGHXIZRZGIP-KRWDZBQOSA-N 456.568 2.594 0 40 JFAB O=C(O[C@H](C(=O)O)[C@H](OC(=O)c1ccccc1)C(=O)N[C@H]1C[C@H]2CC[C@H]1C2)c1ccccc1 409376720 AIBNLUOGFDIIBM-JMMIECQRSA-N 451.475 2.827 0 40 JFAB CN(C)S(=O)(=O)N1CCO[C@H](c2cccc(-c3cnc4ccc(C(F)(F)F)cn34)n2)C1 585262831 KSJIBMQDCNUOSG-KRWDZBQOSA-N 455.462 2.595 0 40 JFAB COC(=O)c1cccc(S(=O)(=O)N(Cc2cc3cc(C)ccc3[nH]c2=O)C[C@@H]2CCCO2)c1 913998 IYYQARNMHVWDEJ-FQEVSTJZSA-N 470.547 2.993 0 40 JFAB O=C(CS(=O)(=O)c1cccc(C(F)(F)F)c1)NCCS(=O)(=O)c1ccc(Cl)cc1 3104373 HGQJRGDOYICBKC-UHFFFAOYSA-N 469.890 2.723 0 40 JFAB COc1cc2cc(CN(CCCO)S(=O)(=O)c3ccccc3Cl)c(=O)[nH]c2cc1OC 8586276 SVMOVBCYHYYSAG-UHFFFAOYSA-N 466.943 2.772 0 40 JFAB O=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1cccc(-n2cnnn2)c1 9223586 OETXCYROXBOUQJ-UHFFFAOYSA-N 454.556 2.798 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 9310022 ZKGQOJKCEWLKIE-JGZDWKDESA-N 478.526 2.536 0 40 JFAB COc1ccc(CN2C(SCC(=O)OCc3ccccc3)=N[C@H]3CS(=O)(=O)C[C@H]32)cc1OC 9420237 WJEQNUJSXMASOI-RBUKOAKNSA-N 490.603 2.518 0 40 JFAB COc1cccc(-n2c(=O)c3ccccc3n3c(SCn4nnc5ccccc5c4=O)nnc23)c1 9495782 JOCIWIJCNRSUGJ-UHFFFAOYSA-N 483.513 2.897 0 40 JFAB Nc1nc(SCC(=O)N2CCCc3ccccc32)[nH]c(=O)c1NC(=O)c1ccc(F)cc1 9518045 JIYGTDCAWJLKHJ-UHFFFAOYSA-N 453.499 2.815 0 40 JFAB CCN(CC)C(=O)CSc1nnc(SCCOc2ccc(Br)cc2)n1N 9544586 XCXCXKLIFTUSFJ-UHFFFAOYSA-N 460.423 2.886 0 40 JFAB O=C(NCCc1ccc(Cl)cc1)C(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1cccs1 9746630 XSUXAUYINGWSLC-SFHVURJKSA-N 484.043 2.810 0 40 JFAB C[C@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)N(C2CCCC2)[C@H]2CCS(=O)(=O)C2)C1=O 9876805 RCBGZZITWMKICP-UQBPGWFLSA-N 483.590 2.565 0 40 JFAB C[C@@H](NC(=O)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1)c1cccnc1 9939959 ZWEZKTZDZGYYHE-CQSZACIVSA-N 453.362 2.621 0 40 JFAB C[C@H](Sc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1)C(=O)NC[C@H]1CCCO1 9953232 WUGKMVQDJMHLFI-DOTOQJQBSA-N 480.612 2.687 0 40 JFAB O=C(NCc1ccccc1)C1CCN(C(=O)CNS(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1 9979461 WDHJGNFZOUOUKK-UHFFFAOYSA-N 484.405 2.827 0 40 JFAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1 11433133 DFPSWBCXWIYIAO-OAHLLOKOSA-N 459.524 2.614 0 40 JFAB Cc1ccccc1Cn1cnc2c(cnn2CCNC(=O)COc2ccc(Cl)cc2)c1=O 12072145 UGJUMNZNRFLXSH-UHFFFAOYSA-N 451.914 2.798 0 40 JFAB CCOc1cc2c(cc1CNC(=O)c1cccc(S(=O)(=O)NC[C@H]3CCCO3)c1)O[C@H](C)C2 12568938 DLUICLFSNYFILX-OXQOHEQNSA-N 474.579 2.796 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2C)cc1 12777958 QWMPQOHQXRDVBY-UHFFFAOYSA-N 460.581 2.695 0 40 JFAB CCn1c(S[C@@H](C)C(=O)NC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccncc1 12823648 DCSJEWAIAJGFEV-ZDUSSCGKSA-N 454.512 2.960 0 40 JFAB CN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C(=O)Nc1cccc(I)c1 12884054 JQDWUPGBQBMTEL-LJQANCHMSA-N 461.259 2.839 0 40 JFAB O=C(Nc1ccccc1)N1CCC(C(=O)N2C[C@@H](C(=O)N3CCOCC3)Oc3ccccc32)CC1 12914377 OAMKDFWTZUUMRO-QHCPKHFHSA-N 478.549 2.584 0 40 JFAB CCOC(=O)c1ccc(OC[C@H](O)Cn2nc(C)c(S(=O)(=O)N3CCc4ccccc43)c2C)cc1 13006022 WKWSGKPUZDCCDG-OAQYLSRUSA-N 499.589 2.868 0 40 JFAB COC(=O)c1ccc(NC(=O)CSc2nnc3n(CC(=O)N4CCCC4)c4ccccc4n23)cc1 13085580 IBPUDESEXVGBGQ-UHFFFAOYSA-N 492.561 2.824 0 40 JFAB Cc1cccc(NC(=O)CN(C[C@@H]2CCCO2)C(=O)c2cc(S(=O)(=O)N(C)C)ccc2F)c1C 13102790 FLWFQOLOFYJJHX-SFHVURJKSA-N 491.585 2.953 0 40 JFAB CC(C)[C@H](C(=O)NC(C)(C)C)N(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccccc1 13502764 WENZCSCXFQITIQ-HXUWFJFHSA-N 465.641 2.995 0 40 JFAB C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)C2CCN(C(=O)Nc3ccccc3)CC2)C1=O 14118213 ZJLKOKGDRQVEHZ-RUZDIDTESA-N 463.538 2.905 0 40 JFAB Cc1ccc(Cn2nc(C)c(/C=C/C(=O)OCC(=O)N3C[C@H](C(N)=O)Oc4ccccc43)c2C)cc1 14704867 SWZDQECTDNYRQX-JHUUHBRDSA-N 488.544 2.693 0 40 JFAB CCOc1ccccc1NC(=O)CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1cccc(C)c1 17316030 JKSCFLZCYDYEJE-UHFFFAOYSA-N 492.561 2.673 0 40 JFAB CCCOc1ccc(N2C(=O)C[C@H](N(Cc3ccc4c(c3)OCO4)C(=O)/C=C/C(=O)O)C2=O)cc1 19848444 WZZZRGQKSSRPHP-YXBWYFRISA-N 480.473 2.506 0 40 JFAB Cc1cc(C)n(-c2ccc(NCCNC(=O)c3ccccc3I)nn2)n1 19924252 JYRNWIGCQDHKDK-UHFFFAOYSA-N 462.295 2.726 0 40 JFAB CCN1CCN([C@@H](c2cc3c(C)cc(C)cc3[nH]c2=O)c2nnnn2Cc2ccc(OC)cc2)CC1 20079766 ICJYBNUBRXHXIT-VWLOTQADSA-N 487.608 2.915 0 40 JFAB Cc1cc(C(=O)CSc2nnc(C[C@H]3CCS(=O)(=O)C3)o2)c(C)n1C[C@@H]1CCCO1 21623986 SXIJBVVTGVMSCY-CVEARBPZSA-N 453.586 2.619 0 40 JFAB CS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1Cl 22517561 IUXHXNPHUYBYGF-UHFFFAOYSA-N 457.961 2.748 0 40 JFAB O=C(CN1CCN(CN2C(=O)NC3(CCCCCC3)C2=O)CC1)Nc1ccc(OC(F)(F)F)cc1 22786292 AYFIGUZZRQMCIJ-UHFFFAOYSA-N 497.518 2.744 0 40 JFAB O=C(CN1CCN(CCOc2ccccc2)CC1)Nc1cc(C(F)(F)F)ccc1-n1cncn1 22800263 NXIAZMCNUGRVPY-UHFFFAOYSA-N 474.487 2.921 0 40 JFAB Cc1ccc(NC(=O)[C@H]2CS[C@]3(C)CCC(=O)N23)cc1S(=O)(=O)N1CCCCCC1 23680989 XTNMLPBPJYOMSR-DYESRHJHSA-N 451.614 2.952 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)NCc3ccc(CN(C)C)cc3)c2c1 24066875 QRMDAXASQVXUGC-UHFFFAOYSA-N 470.595 2.550 0 40 JFAB CCOC(=O)N1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)CC1 26110007 SZMNDCJXECNJQK-INIZCTEOSA-N 492.425 2.836 0 40 JFAB C#CCOc1ccc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1Br 34690793 MORSPSPHXOVOSL-GDNBJRDFSA-N 459.252 2.934 0 40 JFAB O=C(CCn1cnc2sccc2c1=O)OCC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 40034466 GVXUYEGHTHZVAS-UHFFFAOYSA-N 494.495 2.759 0 40 JFAB CCS(=O)(=O)N(CC(=O)NCc1ccc(CN2CCCCC2)cc1)c1ccc2c(c1)OCCO2 44874758 FYDMIDYPTQFCFP-UHFFFAOYSA-N 487.622 2.916 0 40 JFAB Cc1cc(CN2CCSCC2)ccc1NC(=O)C1CCN(S(=O)(=O)c2cccnc2)CC1 62580990 QRWUAZHHASUAMF-UHFFFAOYSA-N 474.652 2.978 0 40 JFAB Cc1cccc(N2CCN(S(=O)(=O)c3nn(C)cc3C(=O)Nc3ccc(F)cc3)CC2)c1C 67338162 QIQIHUMPOXRLEQ-UHFFFAOYSA-N 471.558 2.939 0 40 JFAB CC(=O)c1cccc(NC(=O)CN2N=C(c3nc(-c4ccc5c(c4)OCO5)no3)CCC2=O)c1 71328406 RNUULMIBJYIREI-UHFFFAOYSA-N 461.434 2.633 0 40 JFAB C[C@@]12CCC(=O)N1[C@H](C(=O)NCCN1C(=O)S/C(=C/c3ccc(OC(F)F)cc3)C1=O)CS2 97986005 OYMSCMUUMQSSLT-VKCDZUSPSA-N 497.545 2.895 0 40 JFAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)N2Cc3ccccc3C[C@H]2C(N)=O)c1 103263780 PARBEFWVHFXLHM-XDHUDOTRSA-N 475.570 2.879 0 40 JFAB CCOC(=O)c1ccc(N2C(=O)C[C@@H](Sc3cccc(NC(=O)/C=C/C(=O)O)c3)C2=O)cc1 113563286 HZRPPQMSKOAYRS-DOJUMQAQSA-N 468.487 2.867 0 40 JFAB CN(C)C(=O)Cn1cc(-c2nc([C@](C)(c3ccc(-c4cnc(N)nc4)cc3)C3CC3)no2)cn1 114357311 QGPXEIMWTKWHMH-XMMPIXPASA-N 458.526 2.777 0 40 JFAB in-vitro COC(=O)[C@]1(CCSC)N[C@H](c2ccc(O)c(OC)c2)[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]21 169354992 NXIQXVHLXVZLII-QTDDQOEGSA-N 484.574 2.824 0 40 JFAB CNS(=O)(=O)c1ccc(CCC(=O)N2C[C@@H](C(=O)NCc3ccccc3)Oc3ccccc32)cc1 222878787 BFWXIXNZCZRVIE-DEOSSOPVSA-N 493.585 2.638 0 40 JFAB CC[C@@H](NC(=O)CCc1cc(S(=O)(=O)N2CCOCC2)ccc1OC)c1ccc(OC)cc1 223182434 YFIBARFDPVOZFW-JOCHJYFZSA-N 476.595 2.925 0 40 JFAB COc1ccc(S(=O)(=O)NCCOc2cccc3ccccc23)cc1C(=O)N1CCOCC1 223532850 JRBKYPGJWSCXSF-UHFFFAOYSA-N 470.547 2.678 0 40 JFAB CC[C@@H](Oc1cc(C)ccc1C)C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 224476397 WEUYCFWGNHVGIW-JOCHJYFZSA-N 476.595 2.677 0 40 JFAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1F)S(C)(=O)=O 224654993 FMOAZGYBPAIDIZ-INIZCTEOSA-N 467.538 2.673 0 40 JFAB C[C@@H](C(=O)NCc1ccccc1CN1CCCC1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 224778302 XYAVTCRJNJGZST-SFHVURJKSA-N 473.595 2.525 0 40 JFAB COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccn(C)c2)ccc1NS(C)(=O)=O 225440966 IWHDDZRQVUISBN-VQTJNVASSA-N 457.581 2.977 0 40 JFAB CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 225450466 LAZIAWSTHDJHCO-INIZCTEOSA-N 496.427 2.687 0 40 JFAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 225566561 CUCBIPKWACTJSK-SFHVURJKSA-N 495.045 2.895 0 40 JFAB CCOC(=O)COc1ccc(NC(=O)[C@@]23C[C@@H]2CN(c2ccc(Cl)cc2)S3(=O)=O)cc1 225938825 DAGCPFXCCIJFAR-SPLOXXLWSA-N 464.927 2.829 0 40 JFAB COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)C[C@H](O)[C@]3(O)C(C)(C)OC(=O)CC[C@@]3(C)[C@@H]1C2 247987035 ZVTVYIVILDSYIK-UVHKRSBMSA-N 460.523 2.601 0 40 JFAB biogenic,in-vitro CC(=O)N[C@]12CCO[C@@H](c3cc4c(cc3C)n(C)c(=O)n4C)[C@@H]1C[C@H]1C[C@H]2[C@@H](C)NC1(C)C 257311603 UKGVYYQBSKUIIA-INFQKSCRSA-N 454.615 2.934 0 40 JFAB C[C@@H](NC(=O)[C@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1)c1ccc2c(c1)OCCO2 260826478 BKGIACOSFBGUIV-CWTRNNRKSA-N 452.916 2.516 0 40 JFAB Cc1ccc(NC(=O)COc2ccc(/C=C3/NC(=O)N(CC(=O)O)C3=O)cc2Br)cc1 408593059 OQIBESZAQKKHOC-CXUHLZMHSA-N 488.294 2.752 0 40 JFAB COCCNC(=O)CN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1cc(C)ccc1OC 408597065 WDVJWEBRYCLPET-UHFFFAOYSA-N 456.948 2.624 0 40 JFAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3O)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC 408943677 LTMHGCFHRCYGDF-JZVSFUAJSA-N 470.934 2.776 0 40 JFAB CC[C@@H](C)C(=O)Nc1cccc(CNC(=O)N2CCN(CC(=O)N3CCCC[C@@H]3C)CC2)c1 506121358 YEHDASRHEZNNKC-UXHICEINSA-N 457.619 2.899 0 40 JFAB O=C1CO[C@]2(CCCN(Cc3ccnc(N4CCCC4)n3)CC2)CN1Cc1ccc(F)cc1 585261980 CELGPIRNMZHMMW-VWLOTQADSA-N 453.562 3.000 0 40 JFAB COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 2281538 CNMFDLUXGMKTEE-FNUHDPNESA-N 464.543 2.734 0 40 JFAB COc1ccc(N2CCn3c2nc2c3c(=O)n(CCCc3ccccc3)c(=O)n2C)c(OC)c1 2332778 NJHWOECBWYKBHS-UHFFFAOYSA-N 461.522 2.698 0 40 JFAB Nc1c(C(=O)NC2CCCC2)c2nc3ccccc3nc2n1CCc1ccc(S(N)(=O)=O)cc1 2450451 RLYWRTKIYRYVAO-UHFFFAOYSA-N 478.578 2.729 0 40 JFAB C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCn2nnc3ccccc3c2=O)c1 3519877 YPSLYYWBLOTMDV-MRXNPFEDSA-N 476.514 2.746 0 40 JFAB CCc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NCCOC)c1ccc(F)cc1 6860596 HXXFWRCRPJDBQT-FQEVSTJZSA-N 499.568 2.676 0 40 JFAB NC(=O)CN(C[C@@H](O)Cn1c2ccccc2c2ccccc21)S(=O)(=O)c1ccc(Cl)cc1 8844667 RSQUALDVDSJTNQ-QGZVFWFLSA-N 471.966 2.985 0 40 JFAB COc1ccc(/C=C2\SC(=O)N(CCNC(=O)[C@H]3CC(=O)N(c4ccccc4)C3)C2=O)cc1OC 8861379 GXSIFMIIPGODRK-WBRURWICSA-N 495.557 2.909 0 40 JFAB Cc1sc2nc(SCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)n(-c3ccccc3)c(=O)c2c1C 9003936 AXULSLBGMSWPTC-MRXNPFEDSA-N 477.633 2.802 0 40 JFAB CCOc1ccc(CCNC(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)cc1OCC 9464819 WQSQFHNGXIHOFW-RUZDIDTESA-N 451.523 2.536 0 40 JFAB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12 9635133 CGBISAHZZYJSLP-UHFFFAOYSA-N 451.486 2.954 0 40 JFAB COc1ccccc1C(=O)NCCC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@H](C)C2)cc1 9683620 WPADAIRFYLCNLO-KRWDZBQOSA-N 459.568 2.874 0 40 JFAB O=C(NCCC1=CCCCC1)C(=O)NCC[C@H]1CCCCN1S(=O)(=O)c1cccs1 9746743 RMDKBOIZYKKIIA-GOSISDBHSA-N 453.630 2.804 0 40 JFAB O=C(COC(=O)CCNS(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(Br)cc1 9883773 XTXALRFUTBBCDG-UHFFFAOYSA-N 475.748 2.953 0 40 JFAB CS(=O)(=O)c1cccc(NC(=O)CN2C(=O)NC(Cc3ccccc3)(Cc3ccccc3)C2=O)c1 10212981 JCAVZVHBSGRPMG-UHFFFAOYSA-N 491.569 2.805 0 40 JFAB Cn1c(=O)c2c(SCC(=O)N3CCCc4ccccc43)nc(-c3cccs3)nc2n(C)c1=O 11758293 OGBOIEOZDFYEQT-UHFFFAOYSA-N 479.587 2.827 0 40 JFAB CCc1cc(=O)oc2c(C)c(OCC(=O)NCCC(=O)N3CC[C@]4(O)CCCC[C@H]4C3)ccc12 11866980 PRNWCEKWFTVSGS-AFMDSPMNSA-N 470.566 2.703 0 40 JFAB biogenic COc1cc2c(c(OC)c1OC)-c1ccc(NCCN(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 12657758 FSISLLNMVKHBPA-IBGZPJMESA-N 455.555 2.837 0 40 JFAB biogenic O=C(CN1C[C@H](C(=O)N2CCOCC2)Oc2ccccc21)Nc1ccc(OC(F)(F)F)cc1 12752374 YROVRFSEATYFMP-LJQANCHMSA-N 465.428 2.650 0 40 JFAB COc1cc(/C=C2\SC(=O)N(CCNC(=O)[C@@H](NC(C)=O)C(C)C)C2=O)ccc1OC(F)F 12753371 UQOXQMZIFSQZIA-RNIVLKNTSA-N 485.509 2.610 0 40 JFAB COc1ccccc1CCNC(=O)c1cc(S(=O)(=O)NC2CC2)ccc1Br 12845374 CQUWJSHYTDDEMX-UHFFFAOYSA-N 453.358 2.871 0 40 JFAB CCOC(=O)c1c(NC(=O)COC(=O)c2cc3ccccc3oc2=O)sc(C(=O)N(C)C)c1C 12862155 VXKAUJDRAQVJAK-UHFFFAOYSA-N 486.502 2.837 0 40 JFAB CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@H](C(=O)O)c2ccccc2)CC1 12863802 FAZBJLGAXZYGDU-OALUTQOASA-N 461.559 2.716 0 40 JFAB biogenic COc1ccc(CC(=O)N[C@H]2CCSc3ccc(F)cc32)cc1S(=O)(=O)N1CCOCC1 13006693 VBOQMPFOYPTSJT-SFHVURJKSA-N 480.583 2.751 0 40 JFAB COc1cc(C[C@@H](NC(C)=O)C(=O)NC2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc(OC)c1 13085495 WYCUASYSJMJXML-HSZRJFAPSA-N 487.984 2.825 0 40 JFAB COCCNC(=O)[C@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1 13509260 OODICGDBPIRWLI-QHCPKHFHSA-N 462.485 2.503 0 40 JFAB O=S(=O)(c1ccc2c(c1)OCCO2)c1nc(-c2ccco2)oc1NCCCN1CCOCC1 13693471 SIWFUSZYXOPWFJ-UHFFFAOYSA-N 475.523 2.673 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N(C)Cc3ccccc3N3CCOCC3)C2)cc1 14067704 ZIGIMBVGOXHXDD-NRFANRHFSA-N 487.622 2.591 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccccc3Cl)C2=O)cc1 14158192 YOBKEAHJRGXVHR-QFIPXVFZSA-N 492.985 2.776 0 40 JFAB Cc1ccc2c(CC(=O)Nc3ccc(S(=O)(=O)NCCCN4CCOCC4)cc3)coc2c1 14198236 XTVPEINKEWVIAL-UHFFFAOYSA-N 471.579 2.923 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(NC(=O)CNC(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1 14249948 RPFUIPZJENEAQH-UHFFFAOYSA-N 471.623 2.992 0 40 JFAB COC(=O)[C@@H]1CN(C(=O)c2ccc(OC)c(S(=O)(=O)N3CCCCCC3)c2)c2ccccc2O1 14571699 LLBLCYCPCHPKKT-NRFANRHFSA-N 488.562 2.841 0 40 JFAB Cn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)Nc1cc(F)cc(F)c1 15019796 JRDIZMGSWOOJEL-UHFFFAOYSA-N 485.513 2.929 0 40 JFAB CCOc1ccc(NC(=O)Cn2nc(-c3ccc(F)cc3)oc2=O)cc1S(=O)(=O)N(CC)CC 16278825 FWAVBYXNYAFTBE-UHFFFAOYSA-N 492.529 2.710 0 40 JFAB Cc1ccc(NC(=O)Nc2nc(CC(=O)NCCc3ccc(S(N)(=O)=O)cc3)cs2)cc1 17042319 PSZMVOZNZGLYTI-UHFFFAOYSA-N 473.580 2.644 0 40 JFAB COc1ccc(NC(=O)Cn2cc(OC)c(=O)cc2CSc2nccc(C)n2)c(OC)c1 17143980 BTILGQNKGZNZJB-UHFFFAOYSA-N 456.524 2.904 0 40 JFAB O=C(CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)Nc1cccc2nsnc12 19077225 PERGYPHTVXIHMD-UHFFFAOYSA-N 467.576 2.790 0 40 JFAB CCOC(=O)[C@H]1C(=O)N(CCOC)c2nc3ccccc3n2[C@@H]1c1cc(OC)ccc1OC 20802484 ZIKZPVDNJTUTMS-NHCUHLMSSA-N 453.495 2.815 0 40 JFAB COCCn1c(C)cc(O)c([C@H](c2cccnc2)N2CCN(c3ccc(F)cc3)CC2)c1=O 22697877 LKZCJZBSTYZCIG-DEOSSOPVSA-N 452.530 2.954 0 40 JFAB O=C(NC[C@@H](c1ccco1)N1CCCC1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 24987985 LDULLRYNAIDUJV-SFHVURJKSA-N 467.975 2.521 0 40 JFAB COC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)CN1CCN(c2ccc(F)cc2)CC1 57058849 BGUIUAUVQXFDBT-UHFFFAOYSA-N 470.501 2.872 0 40 JFAB CC(C)NC(=O)c1ccc(Cl)cc1NC(=O)CN1C(=O)N[C@]2(CCc3ccccc32)C1=O 58282002 ZVGSGRXKFNVONL-QHCPKHFHSA-N 454.914 2.810 0 40 JFAB C[C@](O)(CN1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)c1cccc(C(F)(F)F)c1 62620977 CVZZMYVUBGOGON-IBGZPJMESA-N 486.541 2.924 0 40 JFAB COc1ccc([C@H]2c3c(cc(C)oc3=O)O[C@H]2C(=O)Nc2ccc3c(c2)OCCO3)cc1O 96336065 HECBTMOQTNGWRJ-RBBKRZOGSA-N 451.431 2.965 0 40 JFAB CCOC(=O)C1=C(CN2CCC[C@@H](C(=O)OCC)C2)NC(=O)N[C@H]1c1ccc(OCC)c(OC)c1 106615567 YFOINETTYTXGJA-VGSWGCGISA-N 489.569 2.540 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 223785250 FRPMEYFYGGBNMZ-SFHVURJKSA-N 463.575 2.762 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 223827205 CMCITBFQIFBWDX-SFHVURJKSA-N 463.575 2.780 0 40 JFAB C[C@@H](C(=O)NCc1ccc(CN2CCOCC2)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O 224559192 WOGMPLSISMCVHC-KRWDZBQOSA-N 466.003 2.643 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 224754732 BJJOLAWDOBUDBD-GOSISDBHSA-N 463.575 2.844 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1nnc(SCC(C)C)s1 225482023 OKQNDTNGLUBJGZ-UHFFFAOYSA-N 456.615 2.868 0 40 JFAB COc1ccc(C2(C(=O)Nc3ccc(OCC(=O)N4CCOCC4)cc3)CCOCC2)cc1 225584012 VZFWNIVWYBSPMD-UHFFFAOYSA-N 454.523 2.620 0 40 JFAB O=c1sc2cc(S(=O)(=O)NCCCN3CCOCC3)ccc2n1Cc1ccccc1Cl 225805542 WFFTUKDWZZZBQM-UHFFFAOYSA-N 482.027 2.765 0 40 JFAB COC(=O)[C@H]1CN(C(=O)C2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)c2ccccc2O1 225924601 GWLQTHCNEJGWLZ-OAQYLSRUSA-N 472.563 2.671 0 40 JFAB CCC[C@]1(C(=O)OC)N[C@H](c2ccc(OC)cc2OC)[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]21 229929131 QDNNJANLDZUYRT-BILGYAHESA-N 496.516 2.595 0 40 JFAB COc1ccc(CCNC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccccc2)cc1OC 408603414 JSFIQNTYLWBSGF-QFIPXVFZSA-N 468.575 2.952 0 40 JFAB COc1ccc(NC(=O)COC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 408662134 MXQNMCSHCYIADG-RAGBBULCSA-N 474.513 2.595 0 40 JFAB COCCCn1c(C)cc(=O)c([C@H](CC(=O)OC)c2ccc(OCc3nccn3C)c(OC)c2)c1O 1547212383 BZQBGRKMLOIKEZ-LJQANCHMSA-N 499.564 2.915 0 40 JFAB Cc1ccc(F)cc1C(=O)N1CC2(C1)[C@H](C(=O)N1CCOCC1)c1ccccc1C(=O)N2C(C)C 1549168456 WRFNQNIQGXZJJX-QHCPKHFHSA-N 479.552 2.836 0 40 JFAB Cc1cccc(C(=O)NCC(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)c1 2633052 GTSDUWDXCNCOIC-UHFFFAOYSA-N 453.524 2.571 0 40 JFAB COCCn1nnnc1[C@@H](c1cc2cc(OC)c(OC)cc2[nH]c1=O)N1CCCc2ccccc21 6136236 UWFXCZRARZQMJO-HSZRJFAPSA-N 476.537 2.720 0 40 JFAB COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)Sc1ccccc12 8387011 NEFLIVOSBAZXCJ-UHFFFAOYSA-N 468.530 2.583 0 40 JFAB CCCCNC(=O)CCCn1c(=O)c2ccccc2n(CC(=O)Nc2ccccc2OCC)c1=O 8593379 NEDAQWRHGQZWBJ-UHFFFAOYSA-N 480.565 2.897 0 40 JFAB O=C(Cn1nnc(-c2ccc(F)cc2)n1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl 8877817 JOTFIBFCFSKUOO-UHFFFAOYSA-N 464.910 2.556 0 40 JFAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3ccccc3I)C2=O)cc1 8888954 LEIQNNZSELOGFJ-IBGZPJMESA-N 479.274 2.706 0 40 JFAB O=c1[nH]c2ccc(S(=O)(=O)NC[C@H](c3ccccc3)S(=O)(=O)c3cccs3)cc2o1 9106916 WFTKMUMEUXBEFB-QGZVFWFLSA-N 464.546 2.676 0 40 JFAB 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O=C(CSc1nc(Cc2cccs2)n[nH]1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 11600194 HFOATVGCKSEMIT-UHFFFAOYSA-N 463.610 2.972 0 40 JFAB C[C@@H](C(=O)NC1CCCCC1)N(C(=O)C[S@](=O)CC(=O)Nc1ccc(F)cc1)C(C)(C)C 12710307 ZCLLFVSMBVVZSD-KNTRGWTASA-N 467.607 2.977 0 40 JFAB C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)OCC(=O)N3CCCc4ccccc43)c2)C[C@@H](C)O1 12806220 QOAAXBURHRPFGR-QZTJIDSGSA-N 472.563 2.621 0 40 JFAB COc1cccc(CCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)c1OC 12855879 CIZCYGREQJNSII-UHFFFAOYSA-N 458.989 2.884 0 40 JFAB CC(C)[C@H](C(=O)NC[C@@H]1CCCO1)N(C(=O)CNS(=O)(=O)c1ccc(F)cc1)C1CCCCC1 13503070 FRLLCMXJIVHAGL-NZQKXSOJSA-N 497.633 2.585 0 40 JFAB Cc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)c(C)n1C1CC1 14142094 FQEPDZCRMJJACX-UHFFFAOYSA-N 459.568 2.748 0 40 JFAB Cc1cc(Cl)cc2c1NC(=O)[C@]21N[C@@H]([C@@H](C)O)[C@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]21 16012084 PQBZPXSNEYDBOO-VHBHIYPTSA-N 474.344 2.603 0 40 JFAB CSc1nc2nc(C)c(CC(=O)OCC(=O)Nc3ccc(OC(F)F)cc3)c(C)n2n1 19614276 TYYOFMMQUDTVCO-UHFFFAOYSA-N 451.455 2.789 0 40 JFAB O=c1c(N2CCOCC2)nc2cccnc2n1CCNc1ncc(C(F)(F)F)cc1Cl 20366527 DPSUPPXNEGHOBO-UHFFFAOYSA-N 454.840 2.807 0 40 JFAB CS(=O)(=O)N1CCCc2cc(C(=O)COC(=O)C[C@H]3Sc4ccccc4NC3=O)ccc21 21263300 IOBMAPYJHWTPLE-HXUWFJFHSA-N 474.560 2.628 0 40 JFAB C[C@H](C(=O)Nc1ccc(OC(F)(F)F)cc1)N1CCN([C@H](C(N)=O)c2ccccc2)CC1 22781150 FOLCGGLBSMJAHI-BEFAXECRSA-N 450.461 2.756 0 40 JFAB O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)Nc1ccccc1C(=O)NC1CCCC1 22797495 DRSLJYLQOOYCEI-UHFFFAOYSA-N 464.566 2.844 0 40 JFAB CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)N1CCN(Cc2nc(N)c3ccccc3n2)CC1 24498358 DCMGEJUBKAGEGM-JOCHJYFZSA-N 481.000 2.964 0 40 JFAB O=C(NC[C@@H](c1ccc(F)cc1)N1CCOCC1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 25436707 OZUZHZCVQMGSEJ-QHCPKHFHSA-N 475.586 2.804 0 40 JFAB C[C@@H](c1nc2ccccc2c(=O)[nH]1)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1 36387066 FICDAEQTQXUBTN-ZDUSSCGKSA-N 450.923 2.783 0 40 JFAB CNS(=O)(=O)c1cc(-c2nn(CC(=O)Nc3ccc(F)cc3)c(=O)c3c2CCCC3)ccc1C 64580143 FUWVMBFVLPMWNA-UHFFFAOYSA-N 484.553 2.783 0 40 JFAB O=C(Cn1ncn2nc(-c3ccc(Br)cc3)cc2c1=O)NCc1ccc(F)cc1F 67197344 PTVTUISHLORFRH-UHFFFAOYSA-N 474.265 2.915 0 40 JFAB CCOC(=O)N1CCC(NC(=O)c2cn(-c3cc(-c4nc(C(C)(C)C)no4)ccn3)cn2)CC1 71768416 HGMBSOGOUJUVSL-UHFFFAOYSA-N 467.530 2.966 0 40 JFAB CC[C@@H](c1nnnn1Cc1ccc(F)cc1)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 95202037 WTMHGSFINLFDLX-NRFANRHFSA-N 494.527 2.766 0 40 JFAB CN(C[C@H]1COc2ccccc2O1)C(=O)CN1CCN(Cc2nc3ccccc3s2)CC1 95939044 WCXIEQQTPHWWQO-SFHVURJKSA-N 452.580 2.712 0 40 JFAB O=C(NC[C@@H]1CCCO1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1 144004661 AURILOUBZCPVJZ-PKOBYXMFSA-N 467.385 2.634 0 40 JFAB CC[C@H](NS(=O)(=O)c1nnc(NC(=O)c2ccc(C)cc2)s1)c1ccc(S(C)(=O)=O)cc1 223536973 LEFCBIOJNSTZHT-KRWDZBQOSA-N 494.620 2.932 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)NCCOc1cccc2ccccc12 223560630 AXTOZDJFMFJEKQ-UHFFFAOYSA-N 467.591 2.893 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 223611333 IKYMWEBOXINLAA-HXUWFJFHSA-N 459.612 2.931 0 40 JFAB COc1ccc(N(CC(=O)NCCOc2ccccc2C(C)(C)C)S(C)(=O)=O)c(OC)c1 223679158 JOPSSOABVHMERW-UHFFFAOYSA-N 464.584 2.963 0 40 JFAB C[C@@H](NC(=O)CN(c1ccc(C(F)(F)F)cc1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 223878481 KKDUEISTXFOSTF-CYBMUJFWSA-N 478.514 2.752 0 40 JFAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N(C)Cc1ccc(OC)c(OC)c1 224070061 PEZFJXOFFJNICL-LJQANCHMSA-N 450.557 2.916 0 40 JFAB COC(=O)[C@H]1CN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)c2ccccc2O1 225996469 YDHSCLMZLFYAHU-HSZRJFAPSA-N 480.542 2.845 0 40 JFAB CC(=O)N1CCN(Cc2cccc(OCCn3ccnc3)c2)C[C@@](O)(COc2ccc(C)cc2)C1 257224867 FDTBILGAGNJLCO-MHZLTWQESA-N 478.593 2.745 0 40 JFAB CNC(=O)c1cc(C2CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)CC2)ncn1 257254539 KDOLGAWKOHOIIL-FQEVSTJZSA-N 453.543 2.808 0 40 JFAB NC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)c(Cl)c3)cc2)CC1 408554339 CKXNRKPOQFLLDX-UHFFFAOYSA-N 486.377 2.897 0 40 JFAB Cc1cc(NC(=O)COC(=O)[C@@H](C)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc(C)c1Br 408655536 HNDNHERXRATTBW-ZCHQSPEWSA-N 477.355 2.967 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(C)c3C)c(=O)n2[C@H]1c1ccccc1OC 408862463 JWAZHJFWSBQSQH-IMEWXKHHSA-N 465.575 2.762 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccccc3OC)c(=O)n2[C@@H]1c1cccs1 408866881 JVLSCMLNIUAARU-LYPXWFNGSA-N 455.561 2.890 0 40 JFAB CCOC(=O)CSC1=NC(C)=C(C(=O)OCC)[C@H](c2cc(OC)c(OC)c(OC)c2)N1 408991900 RKXKOCRIXOIVHI-SFHVURJKSA-N 452.529 2.846 0 40 JFAB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3ccc(C(=O)OC)cc3)c2=O)=N1 409034012 MXIKLGNSEYOAQP-PHJXOXRPSA-N 462.527 2.585 0 40 JFAB COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)c(Br)cc1O 409237083 IPGQZUXKZOCCDL-VGOFMYFVSA-N 476.283 2.703 0 40 JFAB Cn1[nH]c(C2CCN(S(=O)(=O)c3ccc4ccccc4c3Br)CC2)nc1=N 1665439385 FNGLMEIRUWQSIC-UHFFFAOYSA-N 450.362 2.712 0 40 JFAB CC(=O)Nc1ccc(N(CC(=O)NC2CCCCC2)C(=O)Cn2nnc(-c3ccccc3)n2)cc1 883612 PRQMDUWUVCMHLJ-UHFFFAOYSA-N 475.553 2.781 0 40 JFAB CC(=O)c1ccc(S(=O)(=O)N(Cc2cc3c(C)cc(C)cc3[nH]c2=O)C[C@H]2COCCO2)cc1 1335309 RIAJUGVQGWFZKZ-NRFANRHFSA-N 484.574 2.954 0 40 JFAB C[C@H](Sc1nnc(-c2cccc(S(=O)(=O)N3CCCC3)c2)n1-c1ccccc1)C(N)=O 2628425 BMGKXAARVRVJAI-HNNXBMFYSA-N 457.581 2.685 0 40 JFAB O=C(Cc1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1 3354385 RGTPEYMMLHPSQA-UHFFFAOYSA-N 471.362 2.840 0 40 JFAB C[C@H](OC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)C(=O)NCc1ccc2c(c1)OCO2 3532282 PEXXVYLXOFBYQF-HNNXBMFYSA-N 463.490 2.713 0 40 JFAB COc1cc(NC(=S)N[C@H]2CO[C@@H]3[C@H](OC(=O)Nc4ccccc4)CO[C@H]23)cc(OC)c1 3841716 BZSDSFGWOBIUFO-MTQWCTHYSA-N 459.524 2.774 0 40 JFAB biogenic,in-vitro CCC[C@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(OC)cc1 6501406 BFZOVYOIACGURP-MRXNPFEDSA-N 459.572 2.707 0 40 JFAB COCCOC(=O)C1=C(N)Oc2c(c(=O)sc3ccccc23)[C@H]1c1ccc(C(=O)OC)cc1 8748650 NBVPCWQBESRDAF-QGZVFWFLSA-N 467.499 2.932 0 40 JFAB CCC(=O)c1cc(Br)ccc1OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 9129508 HJJJBFIYIVGQNT-UHFFFAOYSA-N 495.395 2.954 0 40 JFAB COc1ccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)N3CCc4ccccc4C3)n2C)cc1 9263155 PRKQNDGMYBMANZ-INIZCTEOSA-N 465.579 2.992 0 40 JFAB O=C(Nc1ccncc1)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 9303743 NQNFBJKQKGWYCW-QPPBQGQZSA-N 492.601 2.849 0 40 JFAB CN(C(=O)c1ccccc1C(=O)OCC(=O)Nc1cccc(S(N)(=O)=O)c1)C1CCCCC1 9509616 UQWOKNWMHXETLK-UHFFFAOYSA-N 473.551 2.534 0 40 JFAB Cc1ccc(NC(=O)COC(=O)c2ccc(OC(F)(F)F)cc2)cc1S(=O)(=O)N(C)C 9631251 FIDCUZMZTKRDRH-UHFFFAOYSA-N 460.430 2.939 0 40 JFAB CCCCc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n([C@@H](C)C(=O)OC)c(=O)n2C)cc1 9712967 RACGJJDZQKRWLA-CVEARBPZSA-N 453.543 2.761 0 40 JFAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@@H]2CNC(=O)C(=O)Nc2ccc(F)cc2F)c(C)c1 9806374 NBMCIIVFVCPRJQ-QGZVFWFLSA-N 465.522 2.798 0 40 JFAB CCOc1ccc(NC(SCC(=O)N2CCCCCC2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9974012 GTJICKLLXVUNQC-UHFFFAOYSA-N 474.583 2.895 0 40 JFAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(OCC(=O)Nc2ccc(C(N)=O)cc2)cc1 10077700 PSWPSXUKNQWFJK-UHFFFAOYSA-N 453.520 2.624 0 40 JFAB COC(=O)C1CCN(C(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(OC)cc2)CC1 10542045 ZXVWWTATILEPNM-UHFFFAOYSA-N 480.970 2.956 0 40 JFAB CC(C)NS(=O)(=O)Cc1ccccc1CNC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1 10707457 RREPIGLNENGEAY-UHFFFAOYSA-N 493.651 2.619 0 40 JFAB COc1ccc(CNC(=O)[C@@H](C)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(Cl)cc2)cc1 12472544 SGPMRLRIZQXPQE-GFCCVEGCSA-N 487.969 2.838 0 40 JFAB COc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCC3)Cc3ccc(F)cc3)n2)cc1OC 12480271 OIYFUFGZZYTGMI-UHFFFAOYSA-N 496.543 2.584 0 40 JFAB CN(C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)[C@@H]1CCS(=O)(=O)C1 12537884 IKNMRZOYDQLOPK-MRXNPFEDSA-N 480.999 2.977 0 40 JFAB C[C@H](OC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)C(=O)Nc1ccc(C(N)=O)cc1 12750856 QSBAQMHUICRZJC-AWEZNQCLSA-N 493.969 2.798 0 40 JFAB C[C@H](OC(=O)c1cc(C2CC2)nn1-c1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 12905430 JMWAMBMEVAUNSF-AWEZNQCLSA-N 454.508 2.581 0 40 JFAB C[C@H](Sc1ccccc1C(=O)NCC(=O)C(C)(C)C)C(=O)Nc1ccc(S(N)(=O)=O)cc1 12943699 MDZILHVCOSTSRS-AWEZNQCLSA-N 477.608 2.798 0 40 JFAB O=C(Cc1ccccc1)NCC(=O)N1CCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1 12993126 AOXBUFHYKYFSHW-UHFFFAOYSA-N 483.634 2.926 0 40 JFAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)Cc1cc(Cl)c2c(c1)OCCCO2 13000760 HOADDXVMRVFHSZ-UHFFFAOYSA-N 454.932 2.941 0 40 JFAB C[C@@H](OC(=O)Cn1[nH]c(=O)c2ccccc2c1=O)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 13164831 HXYKJCAMWFPQQA-LLVKDONJSA-N 486.456 2.662 0 40 JFAB CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1ccco1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 13495729 CTQWPXHCPUJFBP-LJQANCHMSA-N 494.508 2.553 0 40 JFAB CCC[C@H](C(=O)NC[C@@H]1CCCO1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1cccc(F)c1 13502831 SVAFHWMACRYMCS-RBBKRZOGSA-N 491.585 2.601 0 40 JFAB C[C@@]1(c2ccc3c(c2)OCCO3)NC(=O)N(Cc2cc3c(cc2Br)OCO3)C1=O 14092825 VHSWGDMFPBNIHK-FQEVSTJZSA-N 461.268 2.916 0 40 JFAB CCOC(=O)C1=C(CSc2nnnn2-c2ccc(C)cc2C)NC(=O)N[C@H]1c1ccco1 15409451 LQWLCBRZQOLLSP-SFHVURJKSA-N 454.512 2.836 0 40 JFAB COc1ccc(NC(=O)[C@H]2[C@@H]3C=C[C@@]4(CN(c5ccc(NC(C)=O)cc5)C(=O)[C@@H]24)O3)cc1OC 15894271 HIYYJXSEASKAFG-ZNNUDVHBSA-N 463.490 2.587 0 40 JFAB biogenic COc1cc(OC)cc(C(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2ccc(F)c(C)c2)c1 16837443 XFZUZCXTXWOFIJ-UHFFFAOYSA-N 478.542 2.805 0 40 JFAB CCOC(=O)c1ccccc1NC(=O)CSc1ncc(S(=O)(=O)c2cccs2)c(N)n1 16842172 UISJXCMBWLFISQ-UHFFFAOYSA-N 478.577 2.861 0 40 JFAB CC(C)CN1CCO[C@@H](CNC(=O)CSc2cc(C(=O)NC3CC3)c3ccccc3n2)C1 17276157 OZWMQXYSTZKSGE-SFHVURJKSA-N 456.612 2.692 0 40 JFAB Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)cc1NS(C)(=O)=O 20110339 WJSIUABRRNPBKQ-UHFFFAOYSA-N 460.537 2.815 0 40 JFAB CC(C)NS(=O)(=O)c1ccc(CCNC(=O)C(=O)Nc2ccc(Cl)c(Cl)c2)cc1 22229038 PHCXUUHRIRGKRW-UHFFFAOYSA-N 458.367 2.978 0 40 JFAB Cc1cc(C(=O)CN2CCN(C/C=C/c3ccccc3)CC2)c(C)n1[C@@H]1CCS(=O)(=O)C1 22803881 GSHTZVOPFHLQRJ-MFJULSPGSA-N 455.624 2.978 0 40 JFAB Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)N3CCN(Cc4cc(=O)n5ccsc5n4)CC3)c12 23082548 ZFLHBYXEPWSBAY-UHFFFAOYSA-N 499.600 2.971 0 40 JFAB CCNC(=O)c1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)ccc1OC 26112101 DPWDXMZNDUPPGI-UHFFFAOYSA-N 495.623 2.810 0 40 JFAB CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)Cc2nc3nc(C)cc(C)n3n2)sc2c1CCCC2 32922061 OGDBJHFGFHCFQF-CQSZACIVSA-N 485.566 2.971 0 40 JFAB CSc1ccc(/C=C2/SC(=O)N(CCNC(=O)c3nc4nccc(C)n4n3)C2=O)cc1 33429151 GIOWZEDMDQWFRZ-RVDMUPIBSA-N 454.537 2.621 0 40 JFAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(O[C@@H](C)C(=O)O)c(Br)c3)C2=O)o1 33676288 MIWKOCKGAXCRSH-WULZRQGASA-N 493.266 2.774 0 40 JFAB C[C@@H](C(=O)NCCN1C(=O)S/C(=C/c2cccs2)C1=O)N1C(=O)c2ccccc2C1=O 34876407 LYEATQFXVRIGQA-JASJWYONSA-N 455.517 2.585 0 40 JFAB C[C@H](C(=O)c1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 35392733 UQDTXRNKGSJEOR-QGZVFWFLSA-N 469.563 2.907 0 40 JFAB O=C(O)Cn1cc([C@H](C(=O)O)N2CCN(Cc3ccncc3)CC2)c2cc(Br)ccc21 36367260 DHGXFZFUUUKBOB-OAQYLSRUSA-N 487.354 2.827 0 40 JFAB O=C(CSc1cc(-n2ccc(C(=O)NC3CC3)n2)ncn1)NCc1ccc(F)cc1Cl 57520370 KEPAJPZDIAUCKL-UHFFFAOYSA-N 460.922 2.756 0 40 JFAB CCn1c(CN2CCCc3c(NC(C)=O)cccc32)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 62625923 PHZXEBVPHQHQAC-UHFFFAOYSA-N 497.621 2.988 0 40 JFAB COc1ccc(Cl)cc1-n1c(-c2ccccc2)cn2c3c(=O)n(CC(=O)O)c(=O)n(C)c3nc12 96306573 SKQPRBBZOWYELV-UHFFFAOYSA-N 479.880 2.552 0 40 JFAB COC(=O)[C@H]1[C@@H](C(=O)OC)[C@@H]2C(Cl)=C[C@@]13[C@H]1Cc4ccc(OC)c5c4[C@@]3(CCN1C)[C@]2(C)O5 100393625 XZOGQYPZQYHJLG-SVCWKKGDSA-N 473.953 2.675 0 40 JFAB biogenic,in-vitro CC(C)(C)NC(=O)[C@H]1N(c2cccnc2)C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3F)[C@@]3(C)C=C[C@]12O3 100431530 JSWKVDFMYAQIAI-OAHQXQCPSA-N 478.524 2.819 0 40 JFAB CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1nc(C)cs1 109019789 YXWUBXCEHJGCMV-UHFFFAOYSA-N 460.585 2.775 0 40 JFAB CCS(=O)(=O)N(CC(=O)n1cc(C(=O)OC)c2ccccc21)c1ccc2c(c1)OCCO2 222606594 HQTFLITXABWCLX-UHFFFAOYSA-N 458.492 2.696 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 222865415 UQKXUBRWFFEJMT-GOSISDBHSA-N 483.590 2.632 0 40 JFAB Cc1ccc(C)c(OCCNC(=O)c2cc(S(=O)(=O)N3CCN(C)CC3)ccc2Cl)c1 224032794 RZNAKRXQXNCYSG-UHFFFAOYSA-N 466.003 2.702 0 40 JFAB CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 224084549 KPQZYGWTHUCGQK-FQEVSTJZSA-N 459.612 2.829 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 224164042 DSZVNWJAEJFMIO-NRFANRHFSA-N 481.565 2.983 0 40 JFAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 224299578 SHRCBMAHHAVNTM-LJQANCHMSA-N 492.617 2.628 0 40 JFAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 224987117 BDSSPGBSYLIDHO-ZWKOTPCHSA-N 463.575 2.924 0 40 JFAB COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCc3cc(Br)ccc32)cc1C 226044825 MUEPVMQOWCUDLI-UHFFFAOYSA-N 453.358 2.976 0 40 JFAB O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12)Nc1ccc2c(c1)C(=O)N1CCC[C@@H]1C(O)=N2 247904950 LVKLHBBWXAMICE-MJQMVNBJSA-N 457.556 2.557 0 40 JFAB COc1ccccc1CN(C)[C@H]1[C@H](NC(=O)CCC(=O)O)C[C@@H](Oc2ccccc2Cl)[C@@H]1O 257211775 CAIHTVYULQZDRO-LFUSFCIXSA-N 476.957 2.711 0 40 JFAB Cc1ccc2nccc(N3CC[C@@](O)(CN(C)C(=O)c4cccc(Cn5ccnc5)c4)C3)c2n1 257231884 GINZBMYFJMSZDJ-AREMUKBSSA-N 456.550 2.896 0 40 JFAB COc1ccc(OC)c(S(=O)(=O)N2C[C@H](C(=O)NCc3ccccc3)Oc3ccccc32)c1 260752374 YHNSYXSZJIUTIH-JOCHJYFZSA-N 468.531 2.977 0 40 JFAB CCc1ccc(N([C@H](C)C(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)cc1 260912167 AKQZUONNTJKCDB-JKSUJKDBSA-N 452.598 2.684 0 40 JFAB C[C@H]1C[C@@H]2[C@H]([C@@H]3CC[C@H]([C@H](C)CCC(=O)NCC(=O)O)[C@@]13O)[C@H](O)C[C@@H]1C[C@H](O)CC[C@@]12C 263583597 MKEODMAEUIPQRJ-WNDZVDHXSA-N 465.631 2.565 0 40 JFAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCCn2ccnc2)Cc2ccccc2)cc1 408637141 YMNIHADHSLKHOF-UHFFFAOYSA-N 456.568 2.679 0 40 JFAB CCc1cccc(CC)c1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2C)C1 408663466 YJKOJSVHQKPZLZ-LJQANCHMSA-N 451.523 2.795 0 40 JFAB CC(C)COC(=O)c1ccc(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 408668836 VQJKKVBJXMGWME-YMTGICSTSA-N 496.560 2.813 0 40 JFAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)ccc1OCC(N)=O 409237742 BQLPQBDJDCOFQX-GIJQJNRQSA-N 473.482 2.764 0 40 JFAB O=S1(=O)C[C@@H](O)[C@@H](N(c2cccc(O)c2)S(=O)(=O)c2ccc(C3CCCCC3)cc2)C1 575425011 WQBSCKOECSEHTA-FCHUYYIVSA-N 465.593 2.793 0 40 JFAB COC(=O)C[C@H](c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O)c1cc2cccc3c2n(c1=O)CCC3 604406302 FSSSQEPCTXHGSV-FQEVSTJZSA-N 488.544 2.784 0 40 JFAB biogenic CCOC(=O)C1=C2c3ccccc3N[C@H]2N(C(=O)OCC)N(C(=O)OCC)[C@H]1C(=O)OCC 1709035 UYHFUNJCLNLAEO-MSOLQXFVSA-N 461.471 2.532 0 40 JFAB Cc1nc(SCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)c2c3c(sc2n1)CCCC3 2628467 ZOMZQTVVFNDRRF-UHFFFAOYSA-N 476.649 2.977 0 40 JFAB CC(=O)c1ccc(N2CCN(C(=O)CSc3nnnn3-c3cc(C)ccc3C)CC2)cc1 3406683 IBPZMRFUNYNWSS-UHFFFAOYSA-N 450.568 2.923 0 40 JFAB CC(=O)c1ccc(N2C(=O)C[C@@H](N3CCC(n4nnc(-c5cccs5)n4)CC3)C2=O)cc1 8694545 YTSLGDBURCYQMZ-GOSISDBHSA-N 450.524 2.573 0 40 JFAB Cc1ccc(S(=O)(=O)N[C@H](C)C(=O)OCC(=O)c2cc(C)n(-c3cc(C)on3)c2C)cc1 8880447 ZJCBPMMLPWNWEX-MRXNPFEDSA-N 459.524 2.792 0 40 JFAB CCOC(=O)N1CCN(C(=O)COC(=O)c2cc3c(s2)-c2ccc(OC)cc2CC3)CC1 8921860 HARKBNXUOMKQTB-UHFFFAOYSA-N 458.536 2.980 0 40 JFAB CCn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCC(=O)c1ccc(OC)cc1 9328027 UAADPVQANREFPR-UHFFFAOYSA-N 454.508 2.940 0 40 JFAB CCOc1cc2c(cc1CNC(=O)CCn1cnc3cc(OC)c(OC)cc3c1=O)O[C@@H](C)C2 9578211 DYRVZGUMULPRAY-HNNXBMFYSA-N 467.522 2.842 0 40 JFAB O=C(CSc1ncccc1C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)Nc1ccc2c(c1)OCO2 9645914 DBGWXKYFKXGHGM-UHFFFAOYSA-N 463.475 2.963 0 40 JFAB CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)NCCc1ccccc1 9762545 GNRQCTLDMOEVBS-UHFFFAOYSA-N 467.595 2.617 0 40 JFAB COc1ccc(NC(=O)CSc2nnc(C3CC3)n2C)cc1S(=O)(=O)N1CCCCC1 9818332 CBYWBDWHRAIEGR-UHFFFAOYSA-N 465.601 2.607 0 40 JFAB Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)OCCN1C(=O)c2ccccc2S1(=O)=O 9819158 YOVFRGCQUVDTOC-UHFFFAOYSA-N 463.874 2.975 0 40 JFAB CCOc1ccc(N2C(=O)[C@@H]3N=NN(CC(=O)Nc4ccc(Br)cc4)[C@H]3C2=O)cc1 9835952 ORUBCBCTAXBNTJ-QZTJIDSGSA-N 472.299 2.780 0 40 JFAB CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccc4nc(N5CCOCC5)sc4c3)ccc21 9874929 VWRXUIDODOMXKO-UHFFFAOYSA-N 458.565 2.707 0 40 JFAB CSc1nc2nc(C)c(CCC(=O)N(C)Cc3ccccc3N3CCOCC3)c(C)n2n1 10901085 BOMQAXBSLKHDJR-UHFFFAOYSA-N 454.600 2.891 0 40 JFAB CCC1(CC)NC(=O)N(CC(=O)OCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)C1=O 12691686 ZMCNHRYVDAMYCM-UHFFFAOYSA-N 469.542 2.762 0 40 JFAB O=C(COC(=O)c1cc(S(=O)(=O)NC2CC2)ccc1Br)Nc1cccnc1Cl 13017558 WWXUBHMDDKMOMU-UHFFFAOYSA-N 488.747 2.734 0 40 JFAB COc1ccccc1NS(=O)(=O)c1ccc2oc(S[C@@H](C)C(=O)N3CCNC3=O)nc2c1 13121188 YVVBWLKRCFGLGO-LBPRGKRZSA-N 476.536 2.670 0 40 JFAB Cc1cc(N2C(=O)[C@H](C)CS2(=O)=O)ccc1S(=O)(=O)Nc1ccc(N2CCCC2)cc1 13727194 QOSRMHYASBFZFG-MRXNPFEDSA-N 463.581 2.709 0 40 JFAB O=C(COc1ccc2nc3n(c(=O)c2c1)CCCCC3)N1CCN(c2ccccc2F)CC1 13732453 KASMKICVLGHONW-UHFFFAOYSA-N 450.514 2.990 0 40 JFAB CN(CC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2)C1=NS(=O)(=O)c2ccccc21 14021307 BDIZYVVZSVIULU-GOSISDBHSA-N 455.536 2.592 0 40 JFAB O=C(Cn1cc(Br)ccc1=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 14736306 FIKVKFDIMJINHF-UHFFFAOYSA-N 468.373 2.814 0 40 JFAB COC(=O)C[C@@H](NS(=O)(=O)c1ccc(C(=O)OC)cc1)c1ccc(Br)cc1 15361860 JGJBFXVFRDVJJJ-MRXNPFEDSA-N 456.314 2.818 0 40 JFAB CCOC(=O)C1=C(COC(=O)C[C@@H]2Sc3ccccc3NC2=O)NC(=O)N[C@@H]1c1ccccc1 16699301 PDILTEYPIIKVQM-GHTZIAJQSA-N 481.530 2.904 0 40 JFAB O=C(Nc1c(C(=O)N2CCOCC2)oc2ccccc12)c1ccc2c(=O)n3c(nc2c1)CCC3 18948278 JYJUQQGPAQRKKK-UHFFFAOYSA-N 458.474 2.814 0 40 JFAB CCOc1ccc(N2C(=O)[C@@H]3[C@H](c4ccc(O)cc4)N[C@@](CCSC)(C(=O)OC)[C@@H]3C2=O)cc1 20150717 CJNJMFNRNBHDNJ-AIFLQVKLSA-N 484.574 2.906 0 40 JFAB COc1cc(COC(=O)c2cccc(S(=O)(=O)N3CCN(C(C)=O)CC3)c2)ccc1OC(F)F 23013562 RJHGALFIDSHNPW-UHFFFAOYSA-N 498.504 2.506 0 40 JFAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCCN(CC(=O)N(C)C)CC2)cc1 24712301 MUQXKCDVKQMJDG-UHFFFAOYSA-N 461.566 2.784 0 40 JFAB CC(C)(CNC(=O)c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1)N1CCc2ccccc2C1 25463430 GKBCULAFVTYECX-QFIPXVFZSA-N 471.623 2.711 0 40 JFAB O=C(Cn1c(=O)nc(-c2ccco2)c2nc(N3CCOCC3)sc21)Nc1ccc(F)cc1 32615643 TZYOSAYNTQPCHK-UHFFFAOYSA-N 455.471 2.727 0 40 JFAB CCN1CCN(C(=O)COc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2Cl)CC1 33516344 PLLTXLHRIFAAOO-KRWDZBQOSA-N 466.003 2.922 0 40 JFAB CCn1c(=O)[nH]c2cc(C(=O)Nc3ccc(S(=O)(=O)N4C[C@@H](C)C[C@H](C)C4)cc3)ccc2c1=O 40146538 AZSBFOYYGJFOPU-HOTGVXAUSA-N 484.578 2.629 0 40 JFAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccc(Cl)cc3)CC1)n2CCc1ccccc1 56952818 OVMQAWHAQMNZJL-UHFFFAOYSA-N 478.984 2.642 0 40 JFAB O=C(CCCn1c(=O)oc2ccccc21)NCCN1C(=O)S/C(=C/c2ccc3c(c2)OCO3)C1=O 57328585 CIPCRXBDPHNZDD-DEDYPNTBSA-N 495.513 2.956 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(Cc3cccs3)C[C@H]3CCCO3)CC2)cc1 58172462 AIQRFJVWJREOFN-HXUWFJFHSA-N 477.652 2.571 0 40 JFAB COC(=O)Cn1/c(=N\C(=O)CCCS(=O)(=O)Cc2ccccc2)sc2cc(F)cc(F)c21 101142538 HPVLNEPVGZMWDB-DARPEHSRSA-N 482.530 2.977 0 40 JFAB CCOC(=O)C1(c2ccc(NC(=O)c3ccc(OC)c(S(=O)(=O)N4CCOCC4)c3)cc2)CC1 222919805 CQYNDVRACQIONJ-UHFFFAOYSA-N 488.562 2.563 0 40 JFAB CS(=O)(=O)N(CC(=O)NCc1nc(-c2cccc(Br)c2)no1)Cc1ccccc1F 223495979 VNCNNJIBEDYSKB-UHFFFAOYSA-N 497.346 2.716 0 40 JFAB Cc1ccc(N(CCCC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)cc1 223874824 NSODJNNKUYBXJY-KRWDZBQOSA-N 452.598 2.822 0 40 JFAB CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 224071460 ITHVGLYQDWMZMV-IBGZPJMESA-N 459.612 2.611 0 40 JFAB O=C(NCc1cccc(CN2CCOCC2)c1)c1ccc(CS(=O)(=O)N2CCCCC2)cc1 224743546 IWYJATZUPJHOSC-UHFFFAOYSA-N 471.623 2.765 0 40 JFAB COc1cccc(-c2noc(CN(C)C(=O)[C@H](C)Oc3ccc(N(C)S(C)(=O)=O)cc3)n2)c1 224900333 APKFLXMKOKXGTA-HNNXBMFYSA-N 474.539 2.567 0 40 JFAB CC[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1)c1ccc(S(C)(=O)=O)cc1 225513168 GGYITFAGQPKATP-WIYYLYMNSA-N 464.609 2.758 0 40 JFAB CC(=O)N1CCN(CC(=O)NCCc2nc3ccccc3[nH]2)C[C@H](Cc2cccc3cccnc23)C1 257323021 WILPCDZNYUQHLH-NRFANRHFSA-N 484.604 2.793 0 40 JFAB CC[C@@H](C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1ccc(F)cc1)S(C)(=O)=O 260928695 KMTIDZQTIPPVHQ-KUHUBIRLSA-N 456.561 2.651 0 40 JFAB CCOC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2C)CC1 408674615 CNSILUNYTZOJKI-UHFFFAOYSA-N 490.578 2.985 0 40 JFAB CCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)NCc3ccccc3)n2C)cc1 409158117 NSJNIRBPPDKJQX-QGZVFWFLSA-N 467.595 2.870 0 40 JFAB CC(=O)N1CCN(Cc2cccc(OCCn3ccnc3C)c2)C[C@@](O)(COc2ccc(F)cc2)C1 585280590 QFIMDDIIUJWVFB-MHZLTWQESA-N 496.583 2.884 0 40 JFAB COc1ccc(F)cc1S(=O)(=O)N[C@@H]1CCCC[C@H]1NS(=O)(=O)c1cc(F)ccc1OC 1441017 PXYJJRAKUKAARG-HZPDHXFCSA-N 490.550 2.550 0 40 JFAB O=C1Oc2cc(O)ccc2C(=O)[C@@H]1C(c1ccccc1O)[C@H]1C(=O)Oc2cc(O)ccc2C1=O 2099634 VSVOKBSLZNMNRF-SEJPIABJSA-N 460.394 2.723 0 40 JFAB O=C1N(CCc2ccccc2)C(O)=N[C@@]1(NS(=O)(=O)c1ccc(Cl)cc1)C(F)(F)F 2382569 OCCPPQMHZSUDSR-KRWDZBQOSA-N 461.849 2.876 0 40 JFAB COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCC(=O)Nc2ccc(F)c(F)c2)C(C)C)c1 3304317 UKYHBOZHKPZSHC-FQEVSTJZSA-N 450.438 2.918 0 40 JFAB O=C(c1cc2c(s1)CCCCC2)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 3351239 OVTIWJCXGMPPIO-UHFFFAOYSA-N 462.593 2.935 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@@H](c3nc(O)c4nnn(Cc5ccc(F)cc5)c4n3)C2)cc1 6161908 RRROEPPWOUXIQU-MRXNPFEDSA-N 498.540 2.691 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)c(OC)c3)c(=O)n2[C@H]1c1cccs1 8424452 ICIKXAMSYXNZKH-OXRZLYTFSA-N 456.545 2.574 0 40 JFAB C[C@H](Sc1nnc(CN2CCCC2)n1-c1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 8725872 PHYZPFKIFRNDCE-INIZCTEOSA-N 486.623 2.630 0 40 JFAB O=C(c1ccc(-n2cccn2)cc1)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 8726666 AUPRBFFHKWSFFZ-UHFFFAOYSA-N 475.368 2.782 0 40 JFAB Cc1ccc(-n2nnnc2SCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c(C)c1 8895817 FAMRBIJTZOZEQC-UHFFFAOYSA-N 472.596 2.794 0 40 JFAB CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc3c(c2)NC(=O)CS3)cc1 9075118 SMOOZPGVADZXOM-CYBMUJFWSA-N 477.564 2.602 0 40 JFAB COc1cccc(-c2nnc(SCC(=O)N(C3CCCCC3)[C@@H]3CCS(=O)(=O)C3)n2C)c1 9119410 XPFFXZYBXCKBDY-GOSISDBHSA-N 478.640 2.931 0 40 JFAB Cn1c(=O)c2c(nc(NC[C@@H]3CCC[C@@H](CN)C3)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O 9191450 XPTRYQLYDHVHAQ-ZIAGYGMSSA-N 479.412 2.966 0 40 JFAB O=C(/C=C/c1ccc(-n2ccnc2)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9466869 OYBCBDLMUQVSBX-RUDMXATFSA-N 494.573 2.580 0 40 JFAB Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3cccc(-n4cnnn4)c3)C2=O)c(C)n1Cc1ccccc1 9515771 HZXWCKWKXDEFJS-SANMLTNESA-N 483.532 2.779 0 40 JFAB O=C(OCCN1C(=O)c2ccccc2C1=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O 9614015 KHGAWWAYIFYXET-UHFFFAOYSA-N 454.438 2.936 0 40 JFAB O=C(c1ccc(F)cc1)N1CCC[C@@H](C(=O)N2CCC(NS(=O)(=O)c3cccs3)CC2)C1 11451973 MERMNFVXURYZNL-QGZVFWFLSA-N 479.599 2.709 0 40 JFAB CCOC(=O)c1ccc(NC(=O)CSc2nc3c(c(=O)n2CCOC)S[C@@H](C)C3)cc1 11726513 LEYGXHIBNXDBOF-ZDUSSCGKSA-N 463.581 2.834 0 40 JFAB CC1(C)Cc2c(c(-c3ccco3)nc3oc4c(=O)n(CC(=O)N5CCOCC5)cnc4c23)CO1 12325073 FXQMOZJWKJXLOX-UHFFFAOYSA-N 464.478 2.508 0 40 JFAB C[C@@H]1CN(C(=O)c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c2)C[C@@H](C)O1 12555457 CRQHVYSOGGMYHF-QZTJIDSGSA-N 461.559 2.586 0 40 JFAB C[C@H](C(=O)NCc1ccccc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(Cl)cc1 12705724 XKXHELIEDIBFHX-GFCCVEGCSA-N 457.943 2.829 0 40 JFAB COc1ccc([C@@H](c2nnnn2C[C@H]2CCCO2)N2CCN(c3ccccc3F)CC2)cc1OC 13504497 SKCOQHMNBZVEPM-DVECYGJZSA-N 482.560 2.920 0 40 JFAB CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)O 13544431 ZBAUSFDBAKHCHV-NYVOZVTQSA-N 483.565 2.644 0 40 JFAB CC[C@@H](C(=O)Nc1ccccc1C(=O)NCCOC)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13686628 HWIJVIZSTSGITE-NRFANRHFSA-N 461.584 2.863 0 40 JFAB Cc1nn(C)c(C)c1NC(=O)[C@H](C)Sc1nnc(-c2ccc(F)cc2)n1CCN1CCOCC1 14241942 LLSFUHLXCYIEAG-KRWDZBQOSA-N 487.605 2.886 0 40 JFAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2cccn(OCc3cccc(Cl)c3)c2=O)c1 16917323 BMMVQSCMSDZQPU-UHFFFAOYSA-N 470.865 2.956 0 40 JFAB Cc1ccc(C)c(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2ccc(F)cc2F)c1 17026653 CCVKVEJJTNCDIY-UHFFFAOYSA-N 498.515 2.861 0 40 JFAB CN(C)S(=O)(=O)N1CCC[C@@H](C(=O)NCCSCc2ccc(Cl)c(Cl)c2)C1 20039861 WDOHPGRZOOAMKY-CQSZACIVSA-N 454.445 2.861 0 40 JFAB CCOC(=O)c1ccc(C)c(NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)c1 20493719 SFRQZMXXSAHXRW-GOSISDBHSA-N 452.916 2.991 0 40 JFAB COc1ccc(N(CC(=O)N2CCN(C)CC2)S(=O)(=O)c2ccc(C)cc2)cc1Cl 24539413 CFGPJLFMHAJUCK-UHFFFAOYSA-N 451.976 2.626 0 40 JFAB O=C(CN1CCN(C(=O)c2cnn(-c3cccc(C(F)(F)F)c3)c2C(F)(F)F)CC1)NC1CC1 25480162 APYDWYUOHXPALU-UHFFFAOYSA-N 489.420 2.946 0 40 JFAB Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 25518024 GGDMCDAASPTGAL-RUZDIDTESA-N 499.571 2.943 0 40 JFAB O=C1C[C@@H](N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)C(=O)N1c1cccc(C(F)(F)F)c1 25764161 ZPFXDWGMVOMKNK-CBHXRGPZSA-N 493.507 2.956 0 40 JFAB COc1ccc(OCCN2CCN(C(=O)C[C@@H](NC(N)=O)c3ccc(Cl)cc3)CC2)cc1 32497299 QYHQKKLRTRMXJC-OAQYLSRUSA-N 460.962 2.671 0 40 JFAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)c(O[C@@H](C)C(=O)O)c(OC)c3)C2=O)o1 34835371 OLCFPAVJWLTQSQ-IXIHQHOXSA-N 478.841 2.673 0 40 JFAB CC(C)Cn1c(=O)c2sccc2n2c(CCC(=O)NCc3ccc4c(c3)OCO4)nnc12 35528523 UUYVBUPKTJMMAN-UHFFFAOYSA-N 453.524 2.739 0 40 JFAB COc1ccccc1N1CCN([C@H](c2nnnn2CS(=O)(=O)c2ccc(C)cc2)C(C)C)CC1 57671761 UPTPDFQLZKEKLV-QHCPKHFHSA-N 484.626 2.941 0 40 JFAB CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 223474139 YIWDXLRGKTZZFG-IBGZPJMESA-N 466.003 2.702 0 40 JFAB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2nnc(-c3ccc(C)cc3)s2)cc1OC 223699122 GPRHJNSOGOSFEK-UHFFFAOYSA-N 462.553 2.790 0 40 JFAB CS(=O)(=O)N(CCCC(=O)NCCOc1ccccc1Cl)c1ccc2c(c1)OCO2 224115680 VFEYSNFGKQGSOV-UHFFFAOYSA-N 454.932 2.810 0 40 JFAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1nc(-c2cccs2)no1 225247623 IKUQXYSTFAXYRG-OAHLLOKOSA-N 450.542 2.668 0 40 JFAB CNS(=O)(=O)c1ccc(C)c(NC(=O)Cn2ccc(=O)c3cc(Br)ccc32)c1 225919536 SMDNXIPMYJRNCP-UHFFFAOYSA-N 464.341 2.619 0 40 JFAB C[C@@]12CC(=O)[C@](C)(C1)[C@H]1C(=O)N(c3ccc(N4C(=O)[C@@H]5[C@@H](C4=O)[C@]4(C)C[C@@]5(C)CC4=O)cc3)C(=O)[C@H]12 245226269 NBVDVLCIMKDBOT-QEHZANCNSA-N 488.540 2.676 0 40 JFAB O=C1NC[C@@H]2CCC[C@@H](CCOc3ccccc3C(=O)N3CCN(Cc4ccccc4)C[C@@H]13)O2 253405715 TUNWPMBXJVUESL-FIXSFTCYSA-N 463.578 2.850 0 40 JFAB CC1CCN(CC(=O)N2CC[C@H](Oc3cccc(Br)c3)[C@@H](CC(N)=O)C2)CC1 257267012 MFPBGZXJRKDYGH-LPHOPBHVSA-N 452.393 2.652 0 40 JFAB CC(C)CNC(=O)[C@@H](C)Oc1ccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1 408601095 FFJPQNWSSLEGGC-GOSISDBHSA-N 463.575 2.876 0 40 JFAB Cc1cc(NC(=O)COC(=O)CCN2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c(C)cc1Br 408660443 LMPQAZCTYFJMEJ-WZBLMQSHSA-N 477.355 2.969 0 40 JFAB CC(C)CCn1c(=O)c2ccc(C(=O)NC3CCCCC3)cc2n2c(SCC(N)=O)nnc12 575615363 HAFIFCUVOOYNPE-UHFFFAOYSA-N 470.599 2.730 0 40 JFAB CC(=O)N1CCCN(CC(C)C)CCN(C(=O)C2CN(C(=O)C(C)C)C2)Cc2ccccc21 643565990 NKMUVUJDLHNKAG-UHFFFAOYSA-N 456.631 2.844 0 40 JFAB COc1cccc(NC(=O)N2CCN3[C@H](C2)C(=O)N(Cc2ccccc2)C32CCOCC2)c1 1772595424 VJSQYCZMOBRYJY-JOCHJYFZSA-N 450.539 2.762 0 40 JFAB Cc1c(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C 1467725 RZEYDRHSMYEYJG-LJQANCHMSA-N 474.970 2.930 0 40 JFAB Cc1oc2cc3oc(=O)c(CCC(=O)N[C@@H](CCCCNC(N)=O)C(=O)O)c(C)c3cc2c1C 2111259 YCRNUHVFVUSPAW-SFHVURJKSA-N 471.510 2.805 0 40 JFAB biogenic C[C@@H](c1ccccc1)n1c(SCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)nc2ccccc2c1=O 2651244 NAPCPKOYVBYYPW-FUHWJXTLSA-N 471.604 2.743 0 40 JFAB Cc1ccc2nc(NC(=O)COC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3F)sc2c1 3261871 AKVKGPRWZFQLFQ-UHFFFAOYSA-N 493.538 2.560 0 40 JFAB CC(=O)N1CCC(N2C[C@@H]3C[C@H](C2)c2c(NC(=O)NC4CCCCC4)ccc(=O)n2C3)CC1 8300435 OAKCLNKWQCNTHM-RBUKOAKNSA-N 455.603 2.733 0 40 JFAB biogenic,in-vitro COc1ccc(C(=O)[C@H](C)OC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)cc1 8630407 XURUGZFBIQSVJM-ZACQAIPSSA-N 461.536 2.921 0 40 JFAB Cn1c(=O)c2c(nc3n(Cc4cccnc4)c(-c4ccc(Br)cc4)cn23)n(C)c1=O 9126745 SJWCJONIXDFLGL-UHFFFAOYSA-N 465.311 2.559 0 40 JFAB CCN(CCCNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccccc1 9378789 LPZYSYBTVCROFV-UHFFFAOYSA-N 487.622 2.891 0 40 JFAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nnc(C)n2Cc2ccccc2)C1=O 9451512 BVKJVRQRJNRDHU-QHCPKHFHSA-N 464.551 2.615 0 40 JFAB COc1ccc(OCCSc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)o2)cc1 9507611 ROCJQVFUKNDJTL-UHFFFAOYSA-N 477.564 2.937 0 40 JFAB COc1ccc(NC(=O)CSc2ccc3c(c2)OCCCO3)cc1S(=O)(=O)N1CCOCC1 9545082 CYTQNBYEHQPGPL-UHFFFAOYSA-N 494.591 2.608 0 40 JFAB CC1CCC2(CC1)NC(=O)N(NC(=O)C1CCN(C(=O)c3ccc(Br)cc3)CC1)C2=O 9647791 GGTFNKNEERWLPO-UHFFFAOYSA-N 491.386 2.833 0 40 JFAB Cc1ccc(-c2csc(NC(=O)COC(=O)CCNC3=NS(=O)(=O)c4ccccc43)n2)cc1 9702753 YGQFBGFGTJSDES-UHFFFAOYSA-N 484.559 2.729 0 40 JFAB Cc1cc(F)ccc1S(=O)(=O)N1CCCC[C@@H]1CCNC(=O)C(=O)NCCc1ccccc1 9749936 GDYVIYAJTKLKHX-OAQYLSRUSA-N 475.586 2.543 0 40 JFAB C[C@@H](OC(=O)CCCNC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(F)cc1Cl 9787393 SGIVQMOEPIAIGM-GFCCVEGCSA-N 467.906 2.868 0 40 JFAB CCn1cnc2c1c(=O)n(CC(=O)N(C)Cc1nc3ccccc3s1)c(=O)n2Cc1ccccc1 9959739 DIGOGTCADYUQIP-UHFFFAOYSA-N 488.573 2.696 0 40 JFAB CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 12727540 NYXUXNSFFGVNMQ-UIFIKXQLSA-N 467.584 2.868 0 40 JFAB CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1 12788114 YXTNZAIJWQVVGK-UHFFFAOYSA-N 498.483 2.539 0 40 JFAB C[C@@H](C(=O)NCc1ccc2c(c1)OCO2)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 12867081 GZOFLJCYNZZJLV-SXBQZSJRSA-N 460.490 2.637 0 40 JFAB biogenic CCOc1ccc(S(=O)(=O)N2CCN(C(=O)C3=Cc4ccccc4OC3)CC2)cc1OCC 12921036 HIYURFCMFIXVPN-UHFFFAOYSA-N 472.563 2.793 0 40 JFAB Cc1ccccc1N1CCN(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)CC1 13056945 BLWVCMBIBQZYFN-UHFFFAOYSA-N 456.612 2.930 0 40 JFAB CCc1ccc(-n2c(=O)c3ccccc3n3c(=S)n(CN4CCC(C(N)=O)CC4)nc23)cc1 13063488 UJBPGMSISQYCNM-UHFFFAOYSA-N 462.579 2.887 0 40 JFAB COc1ccc(S(=O)(=O)NC[C@@H](c2ccc(F)cc2)N2CCOCC2)cc1Br 13134328 HDGZXSZRAMDAHT-SFHVURJKSA-N 473.364 2.949 0 40 JFAB COC(=O)c1c(NC(=S)Nc2ccc(C(=O)N3CCOCC3)cc2)sc(C(=O)N(C)C)c1C 13785584 HEJJYFXNMMSSKU-UHFFFAOYSA-N 490.607 2.826 0 40 JFAB COc1ccc(CCNC(=O)Cn2nc(C)c3cnn(-c4cccc(Cl)c4)c3c2=O)cc1OC 13970663 SARYSZSYMLNNRH-UHFFFAOYSA-N 481.940 2.920 0 40 JFAB Cc1nn(Cc2ccccc2)c(C)c1C(=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 14135567 OLDZAPMSTGVAAG-UHFFFAOYSA-N 462.579 2.576 0 40 JFAB O=C(C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 15894332 ULEKFLVJSLOFJG-FUHWJXTLSA-N 475.998 2.548 0 40 JFAB biogenic COC(=O)[C@@H](C(=O)C(=O)N[C@H]1Nc2ccc(C)cc2S1)c1nc2ccc(Cl)cc2nc1O 16958150 VIXLQFGANPCWNB-QVKFZJNVSA-N 472.910 2.741 0 40 JFAB CCOc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)C(=S)NCCCN3CCOCC3)cc2c1 19824567 SRQXZRIZOVSSHW-QFIPXVFZSA-N 488.654 2.505 0 40 JFAB CS(=O)(=O)Nc1ccc(C(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)cc1Cl 20454993 FVLWZMZYFIOCEM-AWEZNQCLSA-N 451.932 2.873 0 40 JFAB Cc1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3nn(C)cc32)c(Cl)c1 21730716 CGLVAJKAYZVZFG-UHFFFAOYSA-N 455.877 2.685 0 40 JFAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccc(Cl)cc3)CC2)N[C@@H]1c1ccc(OC)cc1 22707119 OQNDVMAPWQDFQC-NHCUHLMSSA-N 470.957 2.877 0 40 JFAB Cc1cc(CN2CCN(C(=O)C3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)CC2)no1 23934777 VNDJROVNABRVSB-UHFFFAOYSA-N 482.606 2.881 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1 24211614 FBPHYAXPRBAQDW-MRXNPFEDSA-N 450.582 2.674 0 40 JFAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)Nc1ccc(CC)cc1 25702701 NMDJHTSDUQTQPO-UHFFFAOYSA-N 458.511 2.624 0 40 JFAB COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C[C@H](NC(N)=O)c1cccc(Br)c1 26540039 NMSONVKDXLQGTG-RBUKOAKNSA-N 487.354 2.930 0 40 JFAB CC(C)C[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1)C(=O)N(C)C 32932397 WNYZGPRMRZYYGB-LJQANCHMSA-N 453.511 2.998 0 40 JFAB O=C(CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)Nc1ccc2c(c1)OCO2 36408754 AFQJUOVYMAKJMC-UHFFFAOYSA-N 453.520 2.514 0 40 JFAB O=C(NCc1ccccc1Cn1cncn1)c1cccc(S(=O)(=O)NCc2cccs2)c1 40081409 HGPRTJIIJKGZOU-UHFFFAOYSA-N 467.576 2.796 0 40 JFAB COC(=O)C1=C(CN2CCN(c3ccc(C(C)=O)cc3)CC2)NC(=O)N[C@H]1c1ccc(F)cc1 67204916 RCSBMMQVXGWYLI-QHCPKHFHSA-N 466.513 2.632 0 40 JFAB COc1ccc(N2C(=O)[C@@H]3N=NN(Cc4nc(-c5ccc(Cl)cc5)no4)[C@H]3C2=O)cc1OC 101272294 FQHMTZKDHOTNNN-QZTJIDSGSA-N 468.857 2.901 0 40 JFAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 224289806 MIBHKEKYRPTANI-SFHVURJKSA-N 463.575 2.781 0 40 JFAB CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O 224607830 PDICNJUKBBBLAA-NRFANRHFSA-N 489.638 2.837 0 40 JFAB C[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 224991471 RDMLWACNJONAOW-LJQANCHMSA-N 497.617 2.740 0 40 JFAB CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O 225057960 COUYPAKIEARBNI-LJQANCHMSA-N 487.622 2.641 0 40 JFAB O=C(Nc1nnc(S(=O)(=O)NCCOCc2ccccc2)s1)c1ccc(Cl)cc1 225147289 GWZVFLKPXXNPBF-UHFFFAOYSA-N 452.945 2.939 0 40 JFAB CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 225451142 IYFZFPJUQBWPPN-OALUTQOASA-N 485.606 2.596 0 40 JFAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 225706639 ZGCNZJCLGLGYFQ-JOCHJYFZSA-N 475.611 2.793 0 40 JFAB Cc1cc(NC(=O)[C@@H]2[C@H]3C(=O)N(Cc4ccccc4F)[C@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@@]2(C)O4)no1 245230547 UGZBXOLTQWMBEM-JTRNISLESA-N 496.539 2.716 0 40 JFAB Cc1cc(CC(=O)N[C@@H]2C[C@@H](Oc3cccc(F)c3)[C@H](O)[C@H]2N2CCc3ccccc3C2)on1 257257436 KPOGVXZITBLEKD-OSNGURLVSA-N 465.525 2.789 0 40 JFAB COC[C@H](C)NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1 408596345 UJPHZKUUNGNSPW-ZDUSSCGKSA-N 457.346 2.780 0 40 JFAB COc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2)c(OC)c1 408671092 YMOCVMCMIISFPN-NONVMONDSA-N 476.485 2.811 0 40 JFAB CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cccc(O)c4)c(=O)n32)cc1OCC 408941353 VPWKKHHQVPQDRH-BYUJNSPJSA-N 480.542 2.521 0 40 JFAB C[C@]1(c2ccc(Cl)cc2Cl)NC(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)C1=O 2662115 XBXDADHDGFVKHF-HXUWFJFHSA-N 450.278 2.806 0 40 JFAB Cn1c(=O)c2c(nc(SCC(=O)N3c4ccccc4Sc4ccccc43)n2C)n(C)c1=O 6444998 DELSPCMCSGKWRT-UHFFFAOYSA-N 465.560 2.892 0 40 JFAB Cc1cc(C)n2nc(SCc3ccccc3C(=O)NCc3ccc(S(N)(=O)=O)cc3)nc2n1 9166105 HMDZHHMIVZFKFZ-UHFFFAOYSA-N 482.591 2.611 0 40 JFAB CN1CCN(c2ccc(Cl)cc2NC(=O)CN2C(=O)N[C@](C)(CCc3ccccc3)C2=O)CC1 9223548 FOHVICQLHWPPIP-RUZDIDTESA-N 484.000 2.974 0 40 JFAB COCc1c(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)oc2ccccc12 9255476 CIHLNPBDPAIJPZ-UHFFFAOYSA-N 486.546 2.887 0 40 JFAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)Nc1ccc(-n2cnnn2)cc1 9492300 GGQOJSPJYYYXIU-LJQANCHMSA-N 480.529 2.970 0 40 JFAB COc1ccc(NC(C)=O)cc1S(=O)(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 9546167 NLNVTMJPOUQTGS-UHFFFAOYSA-N 467.569 2.629 0 40 JFAB COc1cc([C@@H]2Nc3ccccc3C(=O)N2C[C@H]2CCCO2)ccc1OCC(=O)N1CCOCC1 9740837 GZHNYCFLJWBCBG-KBMIEXCESA-N 481.549 2.678 0 40 JFAB CCOc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(CC(=O)c3ccccc3)c(=O)n2C)cc1 10105043 ICCBEIFSQSYWFW-QGZVFWFLSA-N 473.533 2.966 0 40 JFAB CCN(CC)S(=O)(=O)N1CCN(C(=O)CCCSc2nc3ccccc3s2)CC1 10374238 ZNVAGWFNYPBCSP-UHFFFAOYSA-N 456.659 2.899 0 40 JFAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)[C@@H](C)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)c1 10434115 QLYTUJPXTBOYQJ-GFCCVEGCSA-N 498.941 2.715 0 40 JFAB CS(=O)(=O)Nc1ccc(-c2csc(NC(=O)CNC(=O)c3cc(Cl)ccn3)n2)cc1 12630273 AJUVMSRJGCEXJU-UHFFFAOYSA-N 465.944 2.599 0 40 JFAB COCCn1c(N)c(N(Cc2ccccc2)C(=O)Cc2ccc(Cl)cc2Cl)c(=O)[nH]c1=O 12770068 MHLIACHRVVXDHF-UHFFFAOYSA-N 477.348 2.848 0 40 JFAB CCc1cccc(OCC(=O)NC2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)c1 12813620 VKNCOSJAHDINBF-UHFFFAOYSA-N 459.568 2.556 0 40 JFAB O=C(c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 12848418 VXDZVNYJQTWOBL-HXUWFJFHSA-N 490.553 2.985 0 40 JFAB CC(=O)N[C@@H](CC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1)c1ccc(C)cc1 12894435 VDDMNEDTHJHHKK-NRFANRHFSA-N 481.977 2.888 0 40 JFAB CCCc1ccc(S(=O)(=O)N2CCN([C@@H](C)C(=O)NCc3ccc(OC)cc3)CC2)cc1 13112858 WDCBVSYJIMKLKH-IBGZPJMESA-N 459.612 2.659 0 40 JFAB CC1CCN(CCCNC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)CC1 13670193 DZGYQPZOZFDEHX-HSZRJFAPSA-N 457.596 2.881 0 40 JFAB C[C@H]1CN(C(=O)COC(=O)C2(S(=O)(=O)c3ccc(Br)cc3)CCCC2)C[C@@H](C)O1 17730198 MRFGCLFSOGXVMA-GASCZTMLSA-N 488.400 2.715 0 40 JFAB Cc1ccc(-n2c(C)nnc2SCC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1 18278173 FAFJBCYTTFDOPP-UHFFFAOYSA-N 485.635 2.650 0 40 JFAB Cc1ccccc1-c1nn2c(=O)cc(N3CCN(C(=O)COc4ccccc4)CC3)nc2s1 21884450 HPXNVFOZKANDBZ-UHFFFAOYSA-N 461.547 2.854 0 40 JFAB C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(Cc2cccs2)CC1 22919661 QMDHZXLYKWSRBO-GOSISDBHSA-N 462.641 2.677 0 40 JFAB O=C(N[C@H](CN1CCOCC1)c1ccccc1)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 23845449 JALNQTNAFFXMAD-WUGCZOJMSA-N 483.634 2.889 0 40 JFAB COc1cc(OC)cc([C@@H](NC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)c2nccn2C)c1 24023947 MSCIBFIJHDVLID-JOCHJYFZSA-N 459.506 2.613 0 40 JFAB CN1CCN(S(=O)(=O)c2ccc(SCCCc3nc(-c4cccs4)no3)nc2)CC1 24171883 LGXIPUDKKOAHNL-UHFFFAOYSA-N 465.626 2.854 0 40 JFAB O=C(NC[C@@H](c1cccs1)N1CCCC1)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12 24750929 IDARZKYYOMZIJW-INIZCTEOSA-N 462.622 2.927 0 40 JFAB C[C@]1(CSc2ccccc2C(=O)O[C@@H](C(=O)N2CCCC2)c2ccccc2)NC(=O)NC1=O 28063801 BNSMEILAZYNSAH-NTKDMRAZSA-N 467.547 2.897 0 40 JFAB C[C@@H](C(=O)N1CCc2ccccc21)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 30595445 OELLQNWGTMPKSD-INIZCTEOSA-N 467.513 2.990 0 40 JFAB CCn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCC(=O)Nc1ccc(F)cc1F 32579348 ZTWGMVAKMKPNGB-UHFFFAOYSA-N 475.477 2.966 0 40 JFAB Cc1ccc(NC(=O)CN2CCN(c3ccccc3Cl)CC2)cc1S(=O)(=O)N(C)C 57364033 LDNYPYVPSBGGAB-UHFFFAOYSA-N 450.992 2.659 0 40 JFAB C[C@@H](NC(=O)CNC(=O)[C@@H]1c2ccccc2C(=O)N1C1CC1)c1ccc(NC(=O)C2CC2)cc1 58049390 HBFFTJKYSVPXSY-CMJOXMDJSA-N 460.534 2.688 0 40 JFAB O=C(Nc1cccc(CNC(=O)N2CCC(C(=O)Nc3nncs3)CC2)c1)c1ccco1 58217289 RPIGYFLNQLENMT-UHFFFAOYSA-N 454.512 2.944 0 40 JFAB CC(C)(C)OC(=O)NCCCNC(=O)c1ccc(COc2ccc(S(C)(=O)=O)cc2)o1 95947868 WIPOPCQUTWPKRZ-UHFFFAOYSA-N 452.529 2.907 0 40 JFAB CCOCCCNS(=O)(=O)c1ccc(NCCc2ccc(OC)c(OC)c2)c(C(=O)O)c1 217642254 KHSDYDLGAMCKGA-UHFFFAOYSA-N 466.556 2.762 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC(C)(C)C)cc1 222664074 CKPITTNGIWBJRA-IBGZPJMESA-N 459.612 2.948 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 222927102 PFQRLKAOVCPOKD-MRXNPFEDSA-N 491.997 2.818 0 40 JFAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)NCc3nc(-c4ccccc4C)no3)s2)cc1 223197868 RNHTUOMNLSRJDD-UHFFFAOYSA-N 470.536 2.936 0 40 JFAB Cc1[nH]c(C)c([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCCO)c1I 223605371 GGDCNFKVFMYBNY-CVEARBPZSA-N 456.353 2.986 0 40 JFAB COc1ccc(OCCNS(=O)(=O)c2ccc(OC)c(I)c2)cc1 223983148 MVMSSZACAOWGOC-UHFFFAOYSA-N 463.293 2.666 0 40 JFAB Cc1cc(C)cc(OCCNC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c1 224079616 WTNNBLCQTMHKGR-UHFFFAOYSA-N 452.960 2.787 0 40 JFAB Cc1cccc(-c2noc(CN(C)S(=O)(=O)c3nnc(NC(=O)c4ccccc4)s3)n2)c1 224194024 LLHQQBVDRJRGLL-UHFFFAOYSA-N 470.536 2.970 0 40 JFAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 225707191 SVFASANCZIETDM-OAQYLSRUSA-N 463.575 2.924 0 40 JFAB CCCn1c(=O)sc2cc(S(=O)(=O)NCc3ccc(OC)c(OC)c3OC)ccc21 225731684 KHDZPKXRCYZKTO-UHFFFAOYSA-N 452.554 2.977 0 40 JFAB CCN(CC(=O)N1C[C@@H](C(=O)OC)Oc2ccccc21)S(=O)(=O)c1cc(Cl)ccc1Cl 226055013 SSJVOKAVSUMAMP-KRWDZBQOSA-N 487.361 2.971 0 40 JFAB O=C1CCCN1CCC(=O)N1CCC(COc2cccc(Cl)c2)(CC(=O)N2CCOCC2)CC1 257265918 MAWSMSHAZCBZRM-UHFFFAOYSA-N 492.016 2.589 0 40 JFAB Cc1ccc(N([C@H](C)C(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)cc1C 260943078 SZBBVOGHNQKWFD-IAGOWNOFSA-N 452.598 2.739 0 40 JFAB Cc1ccc(N2CCN(C(=O)c3nc([C@H]4CCCN(S(C)(=O)=O)C4)n4ccccc34)CC2)cc1 306134332 NJILHRKHEOIRIJ-FQEVSTJZSA-N 481.622 2.744 0 40 JFAB COc1ccc(C(=O)N[C@H](CO)c2nnc(SCC(=O)Nc3nc4ccccc4s3)n2C)cc1 408597184 YEPOPHYZNRHQQD-MRXNPFEDSA-N 498.590 2.628 0 40 JFAB COC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1 409163675 WCVJCXGSQNBLPI-LSCVHKIXSA-N 470.459 2.642 0 40 JFAB CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1 686735 WCEIUFGDPTWTDT-UHFFFAOYSA-N 478.622 2.977 0 40 JFAB COc1ccc2[nH]c(=O)c(CN(Cc3nnnn3CCc3ccccc3)C[C@@H]3CCCO3)cc2c1 8617198 MHIAAQAOFQMLHH-QHCPKHFHSA-N 474.565 2.947 0 40 JFAB O=C(CN1CCC[C@H]1c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 9050139 CTSACHHAQKNKLA-SCVJVIIRSA-N 497.617 2.740 0 40 JFAB CCOC(=O)c1[nH]c(C)c(C(=O)OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)c1C 9203973 LGTYKNFHFHAYOJ-UHFFFAOYSA-N 485.946 2.507 0 40 JFAB COc1cc(/C=C/C(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)cc(Cl)c1OC 9439290 CZRSBFNEJNSRIX-AATRIKPKSA-N 456.973 2.965 0 40 JFAB C[C@H](Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)C(=O)NCc1ccco1 9468213 RBVGOYMKGDQPKE-HNNXBMFYSA-N 457.508 2.968 0 40 JFAB COc1ccc(C(=O)NCCc2ccc(C(F)(F)F)cc2)cc1S(=O)(=O)N1CCOCC1 9583632 NFMFKSMTXAQHNJ-UHFFFAOYSA-N 472.485 2.707 0 40 JFAB CC(C)[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)O[C@H](C)C(=O)Nc1ccc(Cl)cc1 9690632 IDYGGKCVVGYQHB-ACJLOTCBSA-N 463.943 2.974 0 40 JFAB CC(C)OCCCn1c(=O)c(-c2cccs2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9690666 CIMAPOFABNMMIN-UHFFFAOYSA-N 477.608 2.961 0 40 JFAB O=C(c1ccc(Cn2nnc3ccccc32)cc1)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1 9723974 ZBENYPPPKANKOE-UHFFFAOYSA-N 497.527 2.905 0 40 JFAB Cc1cc(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)NCc2ccccc2F)ccc1F 9748822 TWTLHTXUIDEPHJ-SFHVURJKSA-N 479.549 2.639 0 40 JFAB C[C@H]1C[C@@H](Sc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)n2C2CCCC2)C(=O)O1 9797364 KAXOQMUKTYQVTM-HNAYVOBHSA-N 492.623 2.877 0 40 JFAB COCCCNC(=O)c1ccccc1NC(=O)[C@H](C)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 10330621 XTMNRUYNCCOKAY-HNNXBMFYSA-N 498.001 2.908 0 40 JFAB COc1ccc(C(=O)N2CCN(c3cnccn3)CC2)cc1S(=O)(=O)Nc1ccc(C)cc1 10644683 IEOWWJBJKRADAK-UHFFFAOYSA-N 467.551 2.557 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(NC(=O)[C@H]3CC(=O)N(c4ccccc4Cl)C3)CC2)cc1 11555564 HLSBQUDXSABVFG-KRWDZBQOSA-N 475.998 2.971 0 40 JFAB COC[C@H](C)NC(=O)c1cc(-c2ccc(OC)cc2)nc2c1c(C)nn2[C@H]1CCS(=O)(=O)C1 11696162 OQGFEBLRYCCLQM-YOEHRIQHSA-N 472.567 2.540 0 40 JFAB O=C(CSc1nncn1-c1ccccc1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 12533243 BMCIZHGCRYQHKD-UHFFFAOYSA-N 497.646 2.771 0 40 JFAB O=C([C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCN(Cc2nc3ccccc3s2)CC1 12685428 FMDWVYMEPAWVQQ-KRWDZBQOSA-N 478.574 2.765 0 40 JFAB COc1ccc(CNC(=O)[C@H](C)N2C(=O)N3CCc4c([nH]c5ccccc45)[C@@]3(C)C2=O)cc1OC 12864593 DLLZYSNYQLEBDM-HAWMADMCSA-N 476.533 2.926 0 40 JFAB biogenic COc1ccc(NC(=O)CN(C)C(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)cc1 12928996 WFPCTNXOBDEMNU-UHFFFAOYSA-N 489.594 2.979 0 40 JFAB CCCn1c(=O)n(C[C@H](O)COc2ccc(C(C)(C)C)cc2)c2cc(S(N)(=O)=O)ccc21 13008750 DGRSIWNYHDRAID-KRWDZBQOSA-N 461.584 2.598 0 40 JFAB COCCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NCc1ccccc1)c1cccc(OC)c1 13028434 VADJBUSQJIILIV-AREMUKBSSA-N 487.560 2.973 0 40 JFAB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 13121178 PCHDAVFAHYWMLF-UHFFFAOYSA-N 472.567 2.530 0 40 JFAB COCCNC(=O)[C@@H](c1ccco1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21 13508526 QGHSNINYZMPJOP-OAQYLSRUSA-N 453.524 2.619 0 40 JFAB CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(OC)cc2)C1)C(=O)NC1CCCC1 13623646 BBFBGYIOISFEIR-SVMVAKDDSA-N 479.643 2.686 0 40 JFAB COCCNS(=O)(=O)c1cc(C(=O)Nc2ccc(Br)cc2C)ccc1OC 14160874 ZINCANYDRVRICQ-UHFFFAOYSA-N 457.346 2.943 0 40 JFAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H]1CC(=O)N([C@@H]2CCC[C@@H](C)[C@@H]2C)C1 14251594 GSNWJNPGYNDUQF-YYAJDYIMSA-N 451.589 2.557 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3ccc(C(N)=O)cc3)cc2)cc1 14830692 XPPNXYIQNBYFMS-UHFFFAOYSA-N 453.520 2.937 0 40 JFAB CCOc1cc(/C=C(\C#N)C(=O)NCc2ccccc2)cc(Br)c1OCC(N)=O 22344616 XFZNOBQXELISBX-LZYBPNLTSA-N 458.312 2.935 0 40 JFAB COCCn1c(C)cc(O)c([C@H](c2ccncc2)N2CCN(c3ccc(F)cc3)CC2)c1=O 22697912 XTYBJUTUOWUJOC-DEOSSOPVSA-N 452.530 2.954 0 40 JFAB C[C@H](C(=O)N(C)Cc1cccc(F)c1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 32738489 JPHYHMRUGXHYHG-CQSZACIVSA-N 459.996 2.894 0 40 JFAB CCOC(=O)[C@H](c1ccc(Cl)cc1)N1CCN(C(=O)CCc2c(C)nc3ncnn3c2C)CC1 32848126 XUYYAYVZAFAJJH-QFIPXVFZSA-N 484.988 2.776 0 40 JFAB COc1ccc(/C=C/C(=O)N[C@@H](C)C(=O)N(Cc2nc3ccccc3c(=O)[nH]2)C[C@@H]2CCCO2)cc1 32983184 ZJGPARQWAKBIFM-NXLIMHIFSA-N 490.560 2.657 0 40 JFAB CCCn1c(=O)c2ccc(C(=O)N[C@H](C)CC)cc2n2c(SCC(=O)NC(C)(C)C)nnc12 33256630 JFMYVNOMTNCIJE-CQSZACIVSA-N 472.615 2.989 0 40 JFAB COc1cccc(CNC(=O)Cn2c(=O)n(-c3ccccc3C)c(=O)c3sccc32)c1OC 57489821 QPBCHLRVLXGSOM-UHFFFAOYSA-N 465.531 2.856 0 40 JFAB COC(=O)[C@H]1CN(C(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2)c2ccccc2O1 222652839 WDBUQEONUMMBLL-HSZRJFAPSA-N 496.541 2.511 0 40 JFAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 222837810 DGDWJACHULANAO-QHCPKHFHSA-N 489.638 2.956 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O 223542084 FMZWIGAOHPLRAH-IBGZPJMESA-N 475.611 2.795 0 40 JFAB COCCNC(=O)c1ccccc1NC(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O 224576525 NNXJQMIFEQPOBM-UHFFFAOYSA-N 461.584 2.865 0 40 JFAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 225654331 LQOXSYYTNFRGQE-UZLBHIALSA-N 489.569 2.692 0 40 JFAB COc1ccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)[C@@H](C)C(=O)NC(C)C)cc1 225679146 AVIGTKUWUHJVGH-KRWDZBQOSA-N 496.029 2.911 0 40 JFAB CC1CCN(c2cc(N3CCc4ccccc4C3)nc(NC(=S)NCCN3CCOCC3)n2)CC1 225904092 SJHLMQMMZXVXLT-UHFFFAOYSA-N 495.697 2.894 0 40 JFAB C[C@@H]1CCCN(c2cc(N3CCOCC3)nc(NC(=S)NCc3ccc4c(c3)OCCO4)n2)C1 226014633 VJLNDVPDNMJKOL-QGZVFWFLSA-N 484.626 2.807 0 40 JFAB CCc1nc(C)c(CN2CCO[C@](COc3ccc(Cl)cc3)(CC(=O)N3CCN(C)CC3)C2)[nH]1 257245164 IOHYNHJBGUHHPC-RUZDIDTESA-N 490.048 2.748 0 40 JFAB COC(=O)c1cc(NC(=O)CN(c2cccc3ccccc23)S(C)(=O)=O)cc(C(=O)OC)c1 408604785 IGMIUUFUMFISQE-UHFFFAOYSA-N 470.503 2.818 0 40 JFAB C[C@@H](NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(C(C)(C)C)cc2)C1)c1ccccc1 408654538 KARLKPKENWEVPY-XLIONFOSSA-N 465.550 2.898 0 40 JFAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCCn3ccnc3)c(C)c2)cc1 408674870 LEGOLDRUUPAXMY-UHFFFAOYSA-N 472.567 2.976 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3cc(C(=O)O)ccc3C)c(=O)n2[C@H]1c1ccccc1 408875308 JFYWOVDJUDKXCN-FNGUVFISSA-N 477.542 2.826 0 40 JFAB CCOC(=O)N1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)CC1 409375018 DFRILAGXIBUQJW-UHFFFAOYSA-N 475.567 2.784 0 40 JFAB COc1ccc(S(=O)(=O)N(CC(=O)NCCCOC(C)C)Cc2ccccc2)cc1OC 409391420 YONBHTDWCPUVTN-UHFFFAOYSA-N 464.584 2.826 0 40 JFAB Cc1ccc(-c2nc3ccccc3s2)cc1NC(=O)Cn1cnc2c(=O)n(C)c(=O)n(C)c21 679454 MQVMFWMBQPPBSD-UHFFFAOYSA-N 460.519 2.658 0 40 JFAB Cn1c(N)c(C(=O)COC(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)c(=O)n(C)c1=O 3359202 WDFDXZFMHWZIAF-UHFFFAOYSA-N 478.892 2.575 0 40 JFAB CCNC(=O)NC(=O)[C@@H](C)Sc1nc2ccccc2c(=O)n1CCc1ccc(OC)cc1 3451072 HYLLDKQGSMGWRM-OAHLLOKOSA-N 454.552 2.974 0 40 JFAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1nnc([C@H]3COc4ccccc4O3)n1C)n2CC 8719977 PJPXMHQINIKNPK-MRXNPFEDSA-N 497.581 2.640 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCN([C@@H](C)C(=O)N3c4ccccc4NC(=O)C3(C)C)CC2)cc1 8724105 FWLJVDOIZGCLLD-IBGZPJMESA-N 484.622 2.844 0 40 JFAB Cc1ccc(NC(=O)[C@H](C)Sc2ncn(-c3ccccc3)n2)cc1S(=O)(=O)N1CCOCC1 8755156 BDRQVHBRIJRMKY-KRWDZBQOSA-N 487.607 2.716 0 40 JFAB Cc1ccc(CN(C(=O)c2nn(-c3ccc(C)cc3)ccc2=O)[C@H]2CCS(=O)(=O)C2)cc1 8916605 PNWRCJQNMYNXAY-NRFANRHFSA-N 451.548 2.679 0 40 JFAB CCOc1ccc(-c2cc3c(=O)n(CC(=O)N4CCN(c5ccccc5OC)CC4)ccn3n2)cc1 9321233 UONKVVLPEUEIAL-UHFFFAOYSA-N 487.560 2.919 0 40 JFAB O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 9514578 QAQZLPJPGHIREK-UHFFFAOYSA-N 461.909 2.690 0 40 JFAB CCn1cnc2c1c(=O)n(CC(=O)Nc1ccccc1OC(F)F)c(=O)n2Cc1ccccc1 9539909 OLCGIIGOZMMELQ-UHFFFAOYSA-N 469.448 2.668 0 40 JFAB COc1cccc(NC(=O)COc2ccc(C(=O)Nc3cccc(S(N)(=O)=O)c3)cc2)c1 9703467 SNQVVJONRQMJOI-UHFFFAOYSA-N 455.492 2.612 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CN1C(=O)CC2(CCCCC2)C1=O 9728211 RHEQFWCIQMIYHJ-UHFFFAOYSA-N 491.610 2.908 0 40 JFAB CCc1ccccc1-n1c(SCC(=O)NC[C@H]2COc3ccccc3O2)nnc1N1CCOCC1 9778393 GWICVCBTXUOVKG-IBGZPJMESA-N 495.605 2.715 0 40 JFAB Cc1cc(=O)c(C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)nn1-c1ccccc1F 9789117 UCONRHDQZNWDET-UHFFFAOYSA-N 478.480 2.900 0 40 JFAB COc1ccccc1-n1c(C)c(C)n2c3c(=O)n(CC(=O)OCc4ccccc4)c(=O)n(C)c3nc12 9829471 BATZTPOJWXTBMK-UHFFFAOYSA-N 487.516 2.507 0 40 JFAB CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)Nc1ccc(N2CCOCC2)cc1 9847194 FKZYGAIPUMSQPI-QHCPKHFHSA-N 489.594 2.626 0 40 JFAB COc1cccc(OC)c1C(=O)O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)NC(C)C)cc1 9962039 QFZNQXVVHPCKGL-CQSZACIVSA-N 450.513 2.575 0 40 JFAB CCOC(=O)C1=C(CSc2nc3sc4c(c3c(=O)n2CCOC)CCC4)NC(=O)N[C@@H]1CC 9962675 WENAYVBWJGCUSK-CYBMUJFWSA-N 492.623 2.594 0 40 JFAB CCOC(=O)Cn1c(=O)c2c(nc3n(-c4cccc(C)c4C)c(-c4ccccc4)cn23)n(C)c1=O 10271923 RLGWXAJSGBICBD-UHFFFAOYSA-N 471.517 2.986 0 40 JFAB CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1 11244091 OJHSSHCUWRHBQX-HNNXBMFYSA-N 491.541 2.755 0 40 JFAB COc1ccc(C(=O)CSc2nc(-c3ccc(F)cc3)nc3c2c(=O)n(C)c(=O)n3C)cc1 11758219 IYGXTNBEEMGZRI-UHFFFAOYSA-N 466.494 2.817 0 40 JFAB O=C(CCC(=O)OCCc1ccccc1)NC(=S)Nc1ccccc1C(=O)NC[C@@H]1CCCO1 12137259 AXWJATAYUXVFOB-IBGZPJMESA-N 483.590 2.975 0 40 JFAB NC(=O)c1nsc(C(=O)N(CC(=O)NC2CCCC2)c2cccc(C(F)(F)F)c2)c1N 12480519 LDORTFOWWPNCSH-UHFFFAOYSA-N 455.462 2.549 0 40 JFAB O=C(C[C@@H]1CCNC[C@@H]1Cc1cc(CN2CCN(c3ccccc3)CC2)on1)NCc1cccnc1 12483010 NMCCWZZMDPQHMB-ZEQRLZLVSA-N 488.636 2.867 0 40 JFAB biogenic,in-vitro C[C@@H]1CC[C@@H]2[C@](C)(CC[C@H](OC=O)[C@@]2(C)COC=O)[C@@]12CC[C@](CCOC=O)(COC=O)O2 12877146 ZXRGOMJMRQGALF-HBOWXHLSSA-N 468.543 2.578 0 40 JFAB biogenic CCCN(Cc1nnc(-c2cccs2)o1)C(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1 13109749 FDOQPIXEEQHUBZ-UHFFFAOYSA-N 496.636 2.862 0 40 JFAB CS(=O)(=O)c1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1 13112628 RZRUTPTUTWDGKB-UHFFFAOYSA-N 458.561 2.920 0 40 JFAB O=C(COC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)Nc1ccc2[nH]c(=O)[nH]c2c1 13127856 LYKIAWKDYROUQR-UHFFFAOYSA-N 456.886 2.544 0 40 JFAB CCC(C)(C)NC(=O)CN(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1 13503218 JEEMMFKBLWHWFM-UHFFFAOYSA-N 455.964 2.545 0 40 JFAB CC[C@@]1(C)NC(=O)N(NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)C1=O 14071030 LWELKEHFLFRYSQ-HSZRJFAPSA-N 494.533 2.507 0 40 JFAB COc1ccc(C(=O)N[C@H]2CCCc3ccccc32)cc1S(=O)(=O)NCCCN1CCOCC1 14083834 SEMIHKATSOCBOZ-QFIPXVFZSA-N 487.622 2.503 0 40 JFAB O=C(NC[C@@H]1CCCO1)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 15639340 AJFYMJQTGHNKAF-MJGOQNOKSA-N 489.569 2.774 0 40 JFAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)Cn3cnc4ccccc4c3=O)cc2)C1 18223379 SKYXEGBROSJVLT-IAGOWNOFSA-N 454.552 2.702 0 40 JFAB COCCn1nnnc1[C@H](c1cc2cc(C)ccc2[nH]c1=O)N1CCN(C2CCCCC2)CC1 19220882 MCHLLLLYOAWVMO-QHCPKHFHSA-N 465.602 2.509 0 40 JFAB Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)N3CCN4CCC[C@@H]4C3)cc2c1 19220931 NGGZVTMQNDYRRX-QPPBQGQZSA-N 455.566 2.741 0 40 JFAB COC(=O)CCn1c(SCC(=O)N2CCc3cc(OC)c(OC)cc3C2)nc2ccccc2c1=O 19299462 UVVZDQAAHJJCDH-UHFFFAOYSA-N 497.573 2.654 0 40 JFAB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)NCCN3CCOCC3)n2)cc1OC 19561501 WMUPHVHGJMIJAI-UHFFFAOYSA-N 486.516 2.720 0 40 JFAB Nc1c(C(=O)NCCN2CCOCC2)c2nc3ccccc3nc2n1-c1cccc(Cl)c1 19939501 ZHGFUURQSRYLIP-UHFFFAOYSA-N 450.930 2.871 0 40 JFAB COc1ccc(-c2nnc(SCC(=O)N3c4ccccc4NC(=O)C[C@H]3C)n2N)cc1OC 21111230 JFKHFRXIEZRJGS-CYBMUJFWSA-N 468.539 2.532 0 40 JFAB COc1ccc(C2=NN(C(=O)COC(=O)CNC(=O)c3ccccc3OC)[C@H](c3ccco3)C2)cc1 22121729 YCMSGRPAUQBFKA-NRFANRHFSA-N 491.500 2.948 0 40 JFAB CCN(CC)C(=O)CSc1nnc(SCc2noc(-c3ccc(Cl)cc3)n2)n1N 29390332 JUEKUDYNCCMJFU-UHFFFAOYSA-N 453.981 2.948 0 40 JFAB O=C(Cn1c(=O)nc(-c2cccs2)c2nc(N3CCOCC3)sc21)NCCc1ccccc1 32615623 WGPBLFQVTCEOJJ-UHFFFAOYSA-N 481.603 2.777 0 40 JFAB CCn1nc(C)c2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2CC(=O)Nc1cccc(F)c1 35374181 JZXZZVHEOLQUEL-UHFFFAOYSA-N 453.449 2.653 0 40 JFAB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)N1CCN(CC(=O)N2CCOCC2)CC1 36443499 PQTXXMQJCYKXLS-VAWYXSNFSA-N 485.588 2.556 0 40 JFAB CCC(CC)NS(=O)(=O)c1ccc(N2CCN(Cc3ccc(OC)c(OC)c3)CC2)nc1 40149441 ZSZOFYRRBMBHQS-UHFFFAOYSA-N 462.616 2.888 0 40 JFAB Cc1cccc(Cn2c(N3CCN(Cc4cccc(Cl)c4)CC3)nc3c2c(=O)[nH]c(=O)n3C)c1 56952645 PVDXRAJDJXOSCB-UHFFFAOYSA-N 478.984 2.756 0 40 JFAB O=C1CN(Cc2ccccc2F)[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1 63386576 MVKYWHJXAWHUSD-ROUUACIJSA-N 453.333 2.603 0 40 JFAB CCn1cc(C(=O)NC2CCCC2)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1 67338468 UPSDXTKFFNSABM-UHFFFAOYSA-N 459.616 2.703 0 40 JFAB COc1cccc(CNC(=O)Cn2c(=O)n(Cc3ccccc3F)c(=O)c3sccc32)c1OC 67694852 FYYDHIVQDYJXGG-UHFFFAOYSA-N 483.521 2.746 0 40 JFAB Cc1ccc(-c2noc(CN3CCN([C@@H](C(=O)N4CCOCC4)c4ccccc4)CC3)n2)cc1 96941298 VEFYLJGSPGPPFM-XMMPIXPASA-N 461.566 2.763 0 40 JFAB C[C@@H](C(=O)Nc1ccc(I)cc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C1=O 101074383 XKYPHGACOFNKJF-GHNUZZEDSA-N 462.287 2.671 0 40 JFAB CC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3[C@H]3C=CC=NN23)cc1 101590091 GZBMHJWVHBUUCC-NCYKPQTJSA-N 463.877 2.862 0 40 JFAB O=C(O)CCCCCN1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5cccnc5)[C@@H]34)[C@@H]2C1=O 217610682 VODJFQRTEAQHSN-KUYRYJNWSA-N 499.614 2.950 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 222924402 SVVLXQBXJIMAJY-QGZVFWFLSA-N 466.003 2.822 0 40 JFAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOCc3ccccc3)Oc3ccccc32)cc1 224514863 IJNYNRKQSZBGPD-DEOSSOPVSA-N 482.558 2.985 0 40 JFAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 225082314 SZQIVJWXEKVXRI-JOCHJYFZSA-N 475.611 2.795 0 40 JFAB COc1nc(SC)ncc1/C=C1/SCCN1C(=O)CN(C)S(=O)(=O)c1ccc(F)cc1 225238518 QQBRNGPWDSIHRH-LICLKQGHSA-N 484.600 2.541 0 40 JFAB Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3ccc4c(c3)OCO4)[C@]2(CN)NC(=O)OC(C)(C)C)cc1 242543521 KDLJEIGSIQCGMX-VIZSFHNOSA-N 460.552 2.886 0 40 JFAB Cn1c(=O)oc2cc(NC(=O)CN3CC[C@@]4(CCCO4)[C@H](OCc4ccccc4)C3)ccc21 257205833 BATUMDGAGIWCJF-RDGATRHJSA-N 451.523 2.910 0 40 JFAB CC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](CCNS(=O)(=O)c4cn(C(F)F)nc4C)OCC[C@@]31C2 257333651 YCLXPBDDFDQYIA-YEXGDUPYSA-N 474.574 2.601 0 40 JFAB CC(=O)N[C@@H]1CO[C@@H]2CCCN(Cc3ccc(OCCn4nc(C)cc4C)cc3)[C@@H]2C[C@@]1(C)O 257341300 ZJTQMTYAJDESSG-VEYUFSJPSA-N 470.614 2.588 0 40 JFAB CN1CCN(CCCNC(=O)c2nc(-c3ccn(Cc4cccnc4)c3)n3ccccc23)CC1 306124130 BGWLGMFHKJFDNM-UHFFFAOYSA-N 457.582 2.613 0 40 JFAB COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)c(Br)cc1OCC(=O)O 408553403 YRWQFZQBBNWRMN-VIZOYTHASA-N 499.339 2.580 0 40 JFAB O=C(Nn1c(S)nc2cc(Br)ccc2c1=O)[C@H]1CC(=O)N(Cc2ccccc2)C1 1889214377 CAAAZRIVQNTJGS-ZDUSSCGKSA-N 473.352 2.567 0 40 JFAB COc1ccc(-c2coc3cc(OCCOCC(=O)OCCOCC(=O)O)ccc3c2=O)cc1 2060993774 SUBAYFAYOAARKQ-UHFFFAOYSA-N 472.446 2.508 0 40 JFAB Cc1cc(C)nc(-n2cc([C@@H]3NC(=O)N[C@](O)(C(F)(F)F)[C@H]3C(=O)c3ccccc3)c(C)n2)n1 1103816 ZNXVANKPHMKNAI-LLGFUMIMSA-N 474.443 2.691 0 40 JFAB COc1cccc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)c3cccc(OC)c3)cc2)c1 2729949 VTAXRXGFBUPQTC-UHFFFAOYSA-N 468.531 2.795 0 40 JFAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)c2ccc(OC(F)(F)F)cc2)c1 3235192 DQKGXBPCGPDXLD-UHFFFAOYSA-N 455.341 2.954 0 40 JFAB O=C(COC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1)NCc1ccc2c(c1)OCO2 3307419 RKCCXFXIXGPCGK-UHFFFAOYSA-N 486.477 2.828 0 40 JFAB O=C1N[C@@](NS(=O)(=O)c2ccc(Cl)cc2)(C(F)(F)F)C(=O)N1c1ccccc1F 3626791 OEYRFUAXTIFXIJ-HNNXBMFYSA-N 451.785 2.772 0 40 JFAB O=C(C[C@@H](CNC(=O)C1CCNCC1)c1ccc(Cl)cc1)N[C@H](C(=O)O)c1ccccc1 8742569 PYTNQDVLCPQPSQ-UGKGYDQZSA-N 457.958 2.872 0 40 JFAB biogenic CCOC(=O)C1=C(CSc2nnc(-c3ccc(F)cc3)n2C[C@H]2CCCO2)NC(=O)N[C@@H]1C 8748833 FEHYFGCUGZVMBW-CZUORRHYSA-N 475.546 2.874 0 40 JFAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@@H](C(=O)NCc2ccc(F)cc2)C(C)C)c1 8824319 SSNIAPBOCSAHDO-OAQYLSRUSA-N 463.575 2.927 0 40 JFAB COc1cc(C(=O)NC(=S)Nc2ccc(I)cn2)cc(OC)c1OC 8831060 FESOBEAASZPCQV-UHFFFAOYSA-N 473.292 2.839 0 40 JFAB COc1ccc(C)cc1-n1nnnc1S[C@@H](C)C(=O)Nc1ccc(N2CCOCC2)cc1 9221218 NWOZHWMNYQGXDR-INIZCTEOSA-N 454.556 2.935 0 40 JFAB C[C@@H](OC(=O)CNC(=O)c1ccc(Br)cc1)C(=O)Nc1ccc2c(c1)OCCO2 9283980 ABUCVGAEVIOCBW-GFCCVEGCSA-N 463.284 2.521 0 40 JFAB COc1ccc(C2=NN(C(=O)Cn3nc(C)c(S(=O)(=O)N(C)C)c3C)[C@H](c3ccco3)C2)cc1 9315347 OMMBLXMCIBCVED-FQEVSTJZSA-N 485.566 2.730 0 40 JFAB COc1ccccc1N1CCN(C(=O)Cn2ccn3nc(-c4ccc(C)cc4)cc3c2=O)CC1 9321139 LGNIHINSBMDFFP-UHFFFAOYSA-N 457.534 2.829 0 40 JFAB O=C(CN1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)NC1CCN(Cc2ccccc2)CC1 9388085 NWYMAYOQHWORJB-UHFFFAOYSA-N 478.593 2.847 0 40 JFAB CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2ccc(Br)o2)c1 9439414 RXRRCNRQMXFGHA-UHFFFAOYSA-N 465.709 2.741 0 40 JFAB CCN(CC)S(=O)(=O)c1cc(NC(=O)COC(=O)c2ccc3c(c2)OCCO3)ccc1C 9492834 LEKZMFNVJBHIFL-UHFFFAOYSA-N 462.524 2.592 0 40 JFAB CCOc1ccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1OCC 9493809 IVVPPRNCMHYVBG-UHFFFAOYSA-N 489.594 2.979 0 40 JFAB CSCC[C@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)Nc1sccc1C(N)=O 9510327 AYHPAZDUHQUOPM-AWEZNQCLSA-N 469.972 2.534 0 40 JFAB COc1ccccc1NC(=O)CSc1nc(N)c(NC(=O)c2ccc(Br)o2)c(=O)[nH]1 9518240 IOUVNPWRNQZBSP-UHFFFAOYSA-N 494.327 2.699 0 40 JFAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CN2CCC[C@H](C(N)=O)C2)cc1OC 9604619 LCVXBVXSNIUYNJ-WMZOPIPTSA-N 456.568 2.640 0 40 JFAB CC[C@@H](C)[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N1CCN(c2ccc(C(C)=O)cc2)CC1 9716254 PDRBJKGOXSIJLB-UZUQRXQVSA-N 482.606 2.691 0 40 JFAB CCn1c(SCC(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)nnc1-c1ccco1 9783665 YQEWOVGEPARECY-MHWRWJLKSA-N 487.607 2.795 0 40 JFAB CCOC(=O)c1c(NC(=O)COc2ccccc2C(=O)N2CCOCC2)sc2c1CCC2 9908791 LTOSOVRPROXAEU-UHFFFAOYSA-N 458.536 2.903 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(CNC(=O)N2CCN(c3ccc(F)cc3)CC2)s1 9942653 AHBQASDCYUADPK-UHFFFAOYSA-N 454.593 2.950 0 40 JFAB CN(C)CCN(C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nc2ccc(F)cc2s1 12140794 PURHZGFBZYWANB-UHFFFAOYSA-N 492.598 2.665 0 40 JFAB C[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)C(=O)NC1CCCCC1 12389690 HLVZEENDEHEVHG-HOTGVXAUSA-N 456.008 2.694 0 40 JFAB CCN(C(=O)[C@H](C)Sc1nc(N)c2c3c(sc2n1)CCCC3)[C@@H]1CCS(=O)(=O)C1 12743528 BUTZCWNBMRJQJG-NWDGAFQWSA-N 454.643 2.669 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc4c3O[C@@H](C)[C@@H]4C)CC2)cc1OC 12806362 UQNBVMYKUKCZHI-HOTGVXAUSA-N 460.552 2.735 0 40 JFAB CCN(CC(=O)Nc1ccc(S(N)(=O)=O)cc1)CC(=O)Nc1cc(Cl)ccc1Cl 13037967 BSGNEJQNGBZLKM-UHFFFAOYSA-N 459.355 2.540 0 40 JFAB COc1ccccc1NS(=O)(=O)c1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(C(N)=O)cc2)cc1 13055691 JEAGJCNZMVDGHV-OAHLLOKOSA-N 497.529 2.779 0 40 JFAB Cc1nc(C(=O)NN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)nn1-c1ccc(F)cc1 13164725 NXKINVUZNYJJKC-UHFFFAOYSA-N 470.464 2.855 0 40 JFAB CC(C)(C)C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1 13985375 ABYUMHOTEHVUHX-UHFFFAOYSA-N 458.580 2.965 0 40 JFAB O=C(CN1CCN(C(=O)c2ccccc2-c2ncc(-c3ccccc3)o2)CC1)N1CCOCC1 14201898 CNCZWGPHUVFANI-UHFFFAOYSA-N 460.534 2.625 0 40 JFAB CCN(CC)S(=O)(=O)c1cc(C(=O)N2CCc3cc(OC)c(OC)cc3C2)ccc1OC 14790183 JSPOUVJFOKRCID-UHFFFAOYSA-N 462.568 2.941 0 40 JFAB CN(C[C@H]1COc2ccccc2O1)C(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1 18004793 SJCILWVWBFCJAN-KRWDZBQOSA-N 494.529 2.569 0 40 JFAB O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Cl)cc3)N2C(=O)CN1CCN1CCOCC1 20411210 ZGIVGFSMVFHYEC-WIOPSUGQSA-N 478.980 2.838 0 40 JFAB biogenic COCC(=O)N[C@H]1CC[C@]2(C)CC[C@@H]([C@H](C)C(=O)NCc3ccccc3OC)[C@H](O)[C@H]2[C@@H]1C 20466808 OGFNJWXRYGCTBO-DZSFXMSSSA-N 460.615 2.902 0 40 JFAB biogenic,in-vitro O=C(O)[C@H](c1c[nH]c2ccc(OCc3ccccc3)cc12)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 20676944 STQXPOUYAJYTCB-CYFREDJKSA-N 483.590 2.677 0 40 JFAB O=C(c1cc(-c2ccc3c(c2)OCCO3)on1)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 21786230 INMFSJWOZHJGAZ-GOSISDBHSA-N 454.504 2.942 0 40 JFAB CCOc1cc(CNn2c(-c3ccncc3)n[nH]c2=S)cc(Br)c1OCC(N)=O 22110911 KNJMGEBAWLSEFE-UHFFFAOYSA-N 479.360 2.772 0 40 JFAB O=C(CN1CCN(CC(=O)Nc2ccccc2Cl)CC1)Nc1ccc2c(c1)OCCCO2 22790358 BPCTUAKGRIWVJM-UHFFFAOYSA-N 458.946 2.696 0 40 JFAB CC[C@@H](C)NC(=O)c1ccc2c(=O)n(C)c3nnc(SCC(=O)Nc4ccc(OC)cc4)n3c2c1 23126395 APHDJOQYTNHKGV-CQSZACIVSA-N 494.577 2.849 0 40 JFAB O=C(CCCN1C(=O)NC2(CCCC2)C1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 25440774 YCSHJJDXERNETD-UHFFFAOYSA-N 452.477 2.999 0 40 JFAB COC(=O)c1ccc2c(=O)[nH]c(CN3CCCN(c4ccc(C(F)(F)F)cn4)CC3)nc2c1 29188531 PPCWCFZNCIKPQF-UHFFFAOYSA-N 461.444 2.836 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2CC(=O)Nc1cccc(N2CCCC2=O)c1 32858032 BIKBYMRPZDGOCV-UHFFFAOYSA-N 470.595 2.845 0 40 JFAB C[C@@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccc(N2CCOCC2)nc1 32889061 SYJUGAVTFDOMIR-GFCCVEGCSA-N 459.355 2.531 0 40 JFAB CC(=O)c1cccc(OC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c1 32994653 VLLGCUGIUCDRCP-UHFFFAOYSA-N 458.536 2.730 0 40 JFAB Cc1cc(NC(=O)CSc2nnc(N3CCN(C(=O)[C@@H](C)Oc4ccccc4)CC3)s2)no1 35597084 RLBYTGLUURWKHV-OAHLLOKOSA-N 488.595 2.681 0 40 JFAB O=C(Nc1ccc(Br)cn1)[C@@H]1CCCN(C(=O)CCn2cnc3ccccc3c2=O)C1 40148892 YSXDWYIPUGEPOC-OAHLLOKOSA-N 484.354 2.821 0 40 JFAB CCCn1c(CN2CCC[C@H]2CN2C[C@H](C)O[C@H](C)C2)nc2cc(S(=O)(=O)N(C)C)ccc21 48263708 YXHWKPYAVWPRED-ZCNNSNEGSA-N 477.675 2.770 0 40 JFAB COc1cc(C)c(C)cc1S(=O)(=O)N1CCN(S(=O)(=O)c2cc(C)c(C)cc2OC)CC1 95946020 ALRQWWJLXKFEOU-UHFFFAOYSA-N 482.624 2.633 0 40 JFAB COc1ccc([C@@H]2Cn3nnc(C(=O)N4CCN(C(=O)Cc5ccc(Cl)cc5)CC4)c3CO2)cc1 97943555 DASYBGOFRKZVEN-QFIPXVFZSA-N 495.967 2.739 0 40 JFAB Cc1cccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)c(C)c3)CC2=O)c1 138581941 FNUKXAHIDFBPHH-MRXNPFEDSA-N 488.338 2.741 0 40 JFAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCSc3ncn[nH]3)c(C)c2)cc1C 222810613 GALHZZMJKBYPRV-UHFFFAOYSA-N 475.596 2.818 0 40 JFAB COc1ccccc1CCCNC(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O 223095892 QPRRKSFHINHTAZ-UHFFFAOYSA-N 462.568 2.762 0 40 JFAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223746843 CZJHDFFYACISSC-YUXAGFNASA-N 451.567 2.804 0 40 JFAB CC[C@@H](Oc1ccc(Cl)cc1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 224480280 BGYRPJPUOXGJAG-OAQYLSRUSA-N 482.986 2.714 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 224660725 ACYRHLOJHDCZRY-GOSISDBHSA-N 471.579 2.555 0 40 JFAB CCOc1ccc(-c2noc(CN(C)C(=O)CN(Cc3ccc(C)cc3)S(C)(=O)=O)n2)cc1 225260422 YRHOCDQDWYETSE-UHFFFAOYSA-N 472.567 2.864 0 40 JFAB COC(=O)c1ccc(Cl)c(NC(=O)CCc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)c1 225426389 QFOLBJVLRNXNDN-UHFFFAOYSA-N 496.969 2.727 0 40 JFAB CS(=O)(=O)N(CC(=O)N1C[C@H](C(=O)NCc2ccccc2)Oc2ccccc21)Cc1ccccc1 260830822 SSMGQWXGFMLNPF-XMMPIXPASA-N 493.585 2.559 0 40 JFAB Cc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NC[C@@H]4CCCO4)CC3=O)cc2)cc1C 408615821 SNJZEMBNCYBQML-XXBNENTESA-N 465.550 2.969 0 40 JFAB COCCNS(=O)(=O)c1ccc(OCC(=O)N[C@@H](C)CCc2ccccc2)c(Cl)c1 408635371 AEYOQGOMJUGAOO-INIZCTEOSA-N 454.976 2.781 0 40 JFAB CCOC(=O)C1CCN(C(=O)c2ccc(N3C(=O)c4nc5ccccc5nc4C3=O)cc2)CC1 409337132 XMHXWOMFFFAHAK-UHFFFAOYSA-N 458.474 2.846 0 40 JFAB C[C@@]12C[C@@H](c3ccccc3O1)[C@@H](C(N)=O)C(=O)N2CCNC(=O)Cc1cccc2ccccc12 524732594 DFICMEXBGINQRX-DDZLNHKNSA-N 457.530 2.725 0 40 JFAB COCC(=O)N1CCCN(C)CCN(C(=O)c2cc(C)nc3c2c(C)nn3C)Cc2ccccc21 643555274 XWZPPEUVNYNBIP-UHFFFAOYSA-N 478.597 2.542 0 40 JFAB CC(=O)N1CCCN(C2CCOCC2)CCCN(C(=O)CCCn2cncn2)Cc2ccccc21 643579470 AOVABTIRFJXLSO-UHFFFAOYSA-N 482.629 2.715 0 40 JFAB O=C(Nn1c(S)nc2cc(Br)ccc2c1=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1 1889214376 CAAAZRIVQNTJGS-CYBMUJFWSA-N 473.352 2.567 0 40 JFAB CCn1c(SCC(=O)NC2CCCC2)nnc1-c1ccc(S(=O)(=O)N2CCCC2)cc1 879255 OHFLJLYXQCVGNN-UHFFFAOYSA-N 463.629 2.900 0 40 JFAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(N4C(=O)CCC4=O)c3)cc2)no1 954836 BWTIOFNKATUFIU-UHFFFAOYSA-N 454.464 2.690 0 40 JFAB COc1ccccc1NS(=O)(=O)c1ccc2[nH]c(=S)n(CCCN3CCOCC3)c(=O)c2c1 2637098 YKWILKDOKGMYNJ-UHFFFAOYSA-N 490.607 2.591 0 40 JFAB CCn1cc(Br)c(CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)n1 2803111 KZIHVHNBPVAYQM-CYBMUJFWSA-N 473.368 2.522 0 40 JFAB C[C@H](O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCc1ccc(Br)cc1 3260392 XXKLAHTXKPETTD-MEDUHNTESA-N 462.749 2.874 0 40 JFAB CN(C)c1ccc(NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)cc1 3274755 DGFHYGQDQCVHLO-UHFFFAOYSA-N 465.959 2.986 0 40 JFAB CCCn1c(=O)c2ccccc2n2c(SCC(=O)NCc3ccc(C(=O)O)cc3)nnc12 3325196 XSQWRVDFVPSRJG-UHFFFAOYSA-N 451.508 2.561 0 40 JFAB Cc1ccc(-n2c(=O)c3ccccc3n3c(SCC(=O)N[C@H](C(=O)O)C(C)C)nnc23)cc1 3448070 YCAAXKGVMBHYLQ-IBGZPJMESA-N 465.535 2.659 0 40 JFAB 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Cc1ccc(N2CCCn3c2nc2c3c(=O)n(CCN3CCCCC3)c(=O)n2C)cc1Cl 10104854 PRGCLZTTYRLPLI-UHFFFAOYSA-N 456.978 2.886 0 40 JFAB O=C1NCCN(C(=S)Nc2ccc(Cl)cc2)[C@H]1CC(=O)N1CCN(c2ccccc2)CC1 10339334 YPYDBGLHJZXWAV-FQEVSTJZSA-N 472.014 2.576 0 40 JFAB COc1ccc(CCC(=O)N2CCN(C(=O)c3cn(C)cc4c(=O)n(-c5ccccc5)nc3-4)CC2)cc1 11666200 FSUKFIXBMOQZHC-UHFFFAOYSA-N 499.571 2.602 0 40 JFAB Cc1ccc(-n2nc3c(c2NC(=O)c2ccc(S(=O)(=O)N4CCCC4)cc2)C[S@@](=O)C3)cc1 11726344 MFDRYFOGVRSBPI-YTTGMZPUSA-N 484.603 2.980 0 40 JFAB Cn1c(=O)c2c(SCC(=O)Nc3ccc(F)cc3F)nc(-c3ccc(F)cc3)nc2n(C)c1=O 11758188 RUWJVTURDFBLOI-UHFFFAOYSA-N 487.463 2.842 0 40 JFAB Cc1ccc([C@H](CNS(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2)N2CCCCC2)cc1 11997624 NDDPCJVJMINDLM-QFIPXVFZSA-N 491.635 2.567 0 40 JFAB COc1ccccc1[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)c1nccn1C 12627399 CXNOSYLQJZIQTJ-JOCHJYFZSA-N 468.579 2.735 0 40 JFAB COc1ccc(C(=O)N[C@@H](c2nnc(SCC(=O)Nc3nnc(C)s3)n2C)C(C)C)cc1 12851408 STGZGMDBHRDXRR-MRXNPFEDSA-N 475.600 2.842 0 40 JFAB O=C(c1ccccc1)c1ccc(OCC(=O)N2C[C@H](C(=O)N3CCOCC3)Oc3ccccc32)cc1 13128758 VJCDVVVBFYULEK-RUZDIDTESA-N 486.524 2.949 0 40 JFAB CC(C)[C@@H](C(=O)NCc1ccco1)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccccc1 13151055 JECCIABWWQNOHP-QFIPXVFZSA-N 473.551 2.521 0 40 JFAB COCCNC(=O)[C@H](c1ccccc1F)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 13509081 XUSXHBZLHCKHGU-QHCPKHFHSA-N 465.485 2.696 0 40 JFAB CC[C@]1(C)NC(=O)N(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)C1=O 14071027 BVTUUSODBLIACG-NRFANRHFSA-N 453.528 2.605 0 40 JFAB NC(=O)Cn1c(CSc2nnc(-c3cccs3)n2C[C@@H]2CCCO2)nc2ccccc2c1=O 14112065 MSPOLPMKLSTPGB-AWEZNQCLSA-N 482.591 2.673 0 40 JFAB COc1ccc(C)cc1N1C[C@@H](C(=O)O[C@@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)CC1=O 14239082 ADYZNLDRSQKQHX-RDJZCZTQSA-N 453.495 2.885 0 40 JFAB CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@H](C)Sc2nnnn2-c2ccc(O)cc2)ccc1C 14249759 MSBFKBYNECREEU-HNNXBMFYSA-N 490.611 2.826 0 40 JFAB CCOc1ccc(NC(=O)CCCNC(=O)c2ccc(F)cc2F)cc1S(=O)(=O)N(C)C 15094995 ONHUBMGDPSCREA-UHFFFAOYSA-N 469.510 2.763 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)s1 15364105 ZKUQJYBXJXXRIW-UHFFFAOYSA-N 454.517 2.771 0 40 JFAB CCCCN1C(=O)[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C1=O 16024772 CKRIEFAYLRVQTK-YDLHNXBPSA-N 453.926 2.809 0 40 JFAB O=C(Cc1c(F)cccc1Cl)OCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 16747709 KEZSMCTZZMJVAL-UHFFFAOYSA-N 457.907 2.665 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)CC(=O)NC[C@@H](O)Cn2c3ccccc3c3ccccc32)cc1 17043628 IDEQNQCBQSPAGE-LJQANCHMSA-N 465.575 2.901 0 40 JFAB Cc1ccc(C(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2NC(=O)c2ccc(C)c(Cl)c2)cc1Cl 18247499 HUTDVQPMRQDVLO-HDICACEKSA-N 455.363 2.936 0 40 JFAB CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCOCC3)cc2c1 19519918 ZXZKESXBIAAIAA-JOCHJYFZSA-N 464.501 2.522 0 40 JFAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCCc2ccccc2)cc1OC 20005192 FMPIGJVWFIUONS-JOCHJYFZSA-N 468.575 2.952 0 40 JFAB COCCn1nnnc1[C@@H](c1cc2c(C)ccc(C)c2[nH]c1=O)N1CCN(c2ccc(F)cc2)CC1 20083357 LJCZZONXXMNKGW-XMMPIXPASA-N 491.571 2.829 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(N4CCN(C)CC4)cc3)C2)s1 22694970 YMZOADRFCWAEDE-SFHVURJKSA-N 462.641 2.848 0 40 JFAB COc1cc2[nH]c3c(=O)n(CC(=O)N4CCN(c5ccc(C)cc5C)CC4)cnc3c2cc1OC 23126015 QFGNQMUWHGNDKY-UHFFFAOYSA-N 475.549 2.861 0 40 JFAB C[C@@]12CCC(=O)N1[C@@H](C(=O)Nc1ccc(Cl)c(S(=O)(=O)N3CCCCC3)c1)CS2 23683961 OXJFABMGSNAUKR-DNVCBOLYSA-N 458.005 2.907 0 40 JFAB CNC(=O)[C@H]1CN(CC(=O)Nc2ccc(C)c(I)c2)c2ccccc2O1 24928709 OJPJAIDCTGYSAX-QGZVFWFLSA-N 465.291 2.552 0 40 JFAB CS(=O)(=O)c1ccc2nc(NC(=O)CCC(=O)N3CCN(c4ccc(F)cc4)CC3)sc2c1 27913453 YQAWGAHCVDIUIB-UHFFFAOYSA-N 490.582 2.906 0 40 JFAB O=C(NCCC(=O)N1CCN(C(=O)CC2CCCC2)CC1)c1ccc(Br)cc1 31195084 QQPSVFWFZIMFFT-UHFFFAOYSA-N 450.377 2.820 0 40 JFAB COc1ccc(NC(=O)N2CCN(c3cc(=O)n4nc(-c5ccco5)sc4n3)CC2)c(OC)c1 32996201 DMAYQUIBLTYRSU-UHFFFAOYSA-N 482.522 2.782 0 40 JFAB C[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)NC[C@@H]2CCCO2)c1)c1ccc2c(c1)NC(=O)CO2 33118713 PDBMYSSJAGIEAH-CJNGLKHVSA-N 493.969 2.619 0 40 JFAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3nc(CN4CCC[C@H](C)C4)cs3)C2=O)cc1 36025610 PHRSHCSNMXJTSO-NPMXOYFQSA-N 471.583 2.789 0 40 JFAB O=C(NCc1ccc(F)cc1)C(=O)NC[C@@H](c1ccco1)N1CCN(c2ccc(F)cc2)CC1 56945474 DPHHDRPEHALLJX-QFIPXVFZSA-N 468.504 2.854 0 40 JFAB C[C@@]1(c2cccc(C(N)=O)c2)NC(=O)N(CC(=O)Nc2cccc(Oc3ccccc3)c2)C1=O 58305145 PDAXMNWKMBCQJN-VWLOTQADSA-N 458.474 2.984 0 40 JFAB COC(=O)c1ccc(C(F)(F)F)cc1NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 62592016 HFHZECXNEGHCRC-UHFFFAOYSA-N 472.441 2.765 0 40 JFAB COc1ccc(CNC(=O)[C@@H]2[C@@H]3C(=O)N(CCC(C)C)[C@@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@@]2(C)O4)cc1 100432082 LXOPWKWDGZDGIV-BXRWEIMJSA-N 497.636 2.813 0 40 JFAB O=C(O)CCCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@H]1[C@H]3Sc2nc(O)sc2[C@H]1c1ccc(O)cc1 100712302 JDSYLTKCSAURSX-NITRGYAMSA-N 486.571 2.892 0 40 JFAB CCn1cc(/C=c2\sc3n(c2=O)[C@H]2c4ccccc4O[C@](C)(N=3)[C@@H]2C(=O)Nc2ccccc2)cn1 101600910 LMFBQEKWVQCKKC-UFBXVXANSA-N 485.569 2.541 0 40 JFAB COc1cccc(N(CCCC(=O)NCc2ccccc2CN2CCCC2=O)S(C)(=O)=O)c1 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CC(=O)Nc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc2)cc1 408661954 OZENNCUVVCSBLU-OYRHEFFESA-N 461.474 2.896 0 40 JFAB Cc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCC(=O)OCc2ccccc2)cc1 408738429 SHOCOKZEQXTJFZ-HSZRJFAPSA-N 466.559 2.744 0 40 JFAB COc1ccccc1N1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(C)ccc3OC)C2)CC1 409388015 BTNVFDKIHGXMFV-HXUWFJFHSA-N 487.622 2.762 0 40 JFAB CC(=O)N1CCCC[C@@]2(CCCN2Cc2cnn(C)c2)CN(C)C(=O)c2ccccc2OCC1 2037989052 SSSBJCZJEPSZSB-AREMUKBSSA-N 467.614 2.938 0 40 JFAB CCOC(=O)Cn1nnnc1CN(Cc1ccccc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 927459 LTQBKVIODCWNCC-UHFFFAOYSA-N 460.538 2.897 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nnc(-c4ccccc4F)n3C)CC2)cc1 3384709 WGPMCVXQCQMPEC-UHFFFAOYSA-N 489.598 2.555 0 40 JFAB COc1ccccc1-c1nnc(SCC(=O)N[C@@H]2CCS(=O)(=O)C2)n1CCc1ccccc1 8773153 KXUQEUIGGNOAEQ-GOSISDBHSA-N 486.619 2.592 0 40 JFAB CCOC(=O)C1CCN(CC(=O)Nc2c(C(=O)OC)[nH]c3ccc(Br)cc23)CC1 9057565 PBXVTPGBHVMHIA-UHFFFAOYSA-N 466.332 2.931 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(C(=O)N(c2ccc(OC)cc2)[C@H]2C=CS(=O)(=O)C2)cc1 9416056 YINWMLDCVQSTTJ-IBGZPJMESA-N 478.592 2.683 0 40 JFAB O=C(NCc1ccncc1)c1cc(S(=O)(=O)NCc2ccco2)ccc1Br 9469797 MAVPCPUHNXYMLT-UHFFFAOYSA-N 450.314 2.846 0 40 JFAB CCN(CC)[C@@H](CNc1ccc(S(C)(=O)=O)cc1S(C)(=O)=O)c1cccc(OC)c1 9514914 AVWVKYOUBVCNJL-FQEVSTJZSA-N 454.614 2.997 0 40 JFAB O=C(Nc1nc(-c2ccc3c(c2)OCCO3)cs1)c1cccc(S(=O)(=O)N2CCOCC2)c1 9633247 GUPQMWVIQPHXGI-UHFFFAOYSA-N 487.559 2.855 0 40 JFAB O=C(CSc1nnc(C2CC2)n1-c1ccccc1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 9662971 UPSWIWQZIXJJQE-UHFFFAOYSA-N 499.618 2.896 0 40 JFAB CC1=NN(Cc2ccc(F)cc2)c2nc3c(c(=O)n(Cc4ccc(F)cc4)c(=O)n3C)n2C1 9707510 YKNMYSCCVRRPAU-UHFFFAOYSA-N 450.449 2.619 0 40 JFAB O=C(c1ccc(Cl)cc1)N1CCC(C(=O)N2C[C@@H](C(=O)N3CCOCC3)Oc3ccccc32)CC1 9779757 QZHROTCWPPKNAT-QHCPKHFHSA-N 497.979 2.845 0 40 JFAB Cn1c(C[C@H]2CCS(=O)(=O)C2)nnc1SCC(=O)N[C@@H](c1ccc(F)cc1)c1cccs1 9862161 FHEQFOILJRTXMX-VLIAUNLRSA-N 494.639 2.991 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N(Cc1cccs1)C[C@H]1CCCO1 9908562 FOANJBRGAZMBIX-GOSISDBHSA-N 464.609 2.899 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)c1 9955941 FQEWBLKKXYJNHG-UHFFFAOYSA-N 498.609 2.502 0 40 JFAB Cn1ccnc1[C@@H](NC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)c1ccc(F)cc1 10656338 HCSVAINGXNLNBX-ZHRRBRCNSA-N 450.470 2.589 0 40 JFAB O=C(c1cncn1-c1ccc(F)cc1)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 12558854 UCFMWKSLNMGYNJ-UHFFFAOYSA-N 493.358 2.921 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(C4CC4)nn3-c3ccccc3)CC2)cc1OC 12675881 WEIBQHUGUJSNTD-UHFFFAOYSA-N 496.589 2.914 0 40 JFAB CC(=O)NCc1ccc(-c2csc(NC(=O)CCNS(=O)(=O)c3ccccc3F)n2)cc1 12676037 ZVQRWERUAYGBDG-UHFFFAOYSA-N 476.555 2.892 0 40 JFAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CCc1ccccc1)c(=O)n2Cc1ccccc1OC 12695475 UYSUIGGRAOKURR-UHFFFAOYSA-N 460.534 2.889 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@H]1CS[C@@]2(C)CCC(=O)N12 12862162 RJCGIJCDJYXEAU-UTKZUKDTSA-N 467.613 2.652 0 40 JFAB CCOc1ccccc1[C@H](C(=O)NCCOC)N(C(=O)Cn1nnc2ccccc21)c1cccnc1 13509206 IRRAKWPFCLYKAJ-RUZDIDTESA-N 488.548 2.762 0 40 JFAB COCCNC(=O)[C@@H](c1ccc(Cl)cc1)N(C[C@H]1CCCO1)C(=O)Cn1nnc2ccccc21 13509389 VHHIHSKGUADZLU-AUSIDOKSSA-N 485.972 2.596 0 40 JFAB CN(CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)Cc1cnn(Cc2ccccc2)c1 14083556 HEQRUVLYGPONPK-UHFFFAOYSA-N 467.595 2.786 0 40 JFAB CCOC(=O)c1c(CN2CCC(C(N)=O)CC2)n(C)c2cc(Br)c(OC)cc12 15318999 VVAVXOVAYNFDDG-UHFFFAOYSA-N 452.349 2.823 0 40 JFAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)CCNC(=O)c3ccco3)ccc2OC)cc1 15897671 ZCRTZOVZGCINBY-UHFFFAOYSA-N 473.507 2.856 0 40 JFAB Cc1ccc2cc([C@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4ccccc4)CC3)c(=O)[nH]c2c1 19222007 UJECIYMPNYDGDP-RCZVLFRGSA-N 485.592 2.914 0 40 JFAB CC[C@@H](C)NC(=S)N(CCCN1CCOCC1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O 20081370 YJMTWGGUEVOQNY-QGZVFWFLSA-N 476.643 2.743 0 40 JFAB COCCn1nnnc1[C@@H](c1cc2cc(C)cc(C)c2[nH]c1=O)N1CCN(Cc2ccccc2)CC1 20083119 PYWIICDWHCHPFB-RUZDIDTESA-N 487.608 2.685 0 40 JFAB CCOC(=O)C1=C(CN2CCN(C3CCCCC3)CC2)NC(=O)N[C@H]1c1ccc(OC)cc1 20530919 UFXBUCZIKGTDKL-QHCPKHFHSA-N 456.587 2.817 0 40 JFAB Cc1ccccc1OCC(=O)N1CCN(c2cc(=O)n3nc(-c4ccccc4)sc3n2)CC1 21884366 AOXPOLWMRCKGJV-UHFFFAOYSA-N 461.547 2.854 0 40 JFAB CCOC(=O)C1=C(COC(=O)Cn2cc(C(=O)OC)c3ccccc32)NC(=O)N[C@@H]1c1ccc(C)o1 23014948 RFTXCOXQAVLOPF-JOCHJYFZSA-N 495.488 2.744 0 40 JFAB O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1)c1ccccc1 23542264 DGAHAFOKIVJQGO-OZXSUGGESA-N 499.567 2.539 0 40 JFAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)c1ccc(Cl)c(N2CCCC2=O)c1 24071675 YBAASVKUTTWWFW-KRWDZBQOSA-N 479.002 2.912 0 40 JFAB C[C@@H](C(=O)N1c2ccccc2NC(=O)C1(C)C)N1CCN(Cc2ccc3c(c2)OCO3)CC1 24989192 YHSFZMONXCIUKG-KRWDZBQOSA-N 450.539 2.685 0 40 JFAB CC(=O)Nc1ccc(C(=O)COC(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)c(F)c1 32668404 PPRKCDJTGMHWHB-UHFFFAOYSA-N 456.879 2.532 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 33150858 RCYMZOAOWWDMMT-OAHLLOKOSA-N 462.524 2.530 0 40 JFAB CCOc1ccc(NC(=O)COc2ccc([C@@H]3CC(=O)N=C4NC=NN43)cc2OCC)cc1 38188030 ZJUILCXRUMMTMI-SFHVURJKSA-N 451.483 2.677 0 40 JFAB Cc1ccccc1CNC(=O)c1cn(C)nc1S(=O)(=O)N1CCN(c2ccccc2Cl)CC1 49400467 VGQCWFORRUTBIT-UHFFFAOYSA-N 488.013 2.823 0 40 JFAB O=C(O)c1cnc(CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)nc1Nc1ccccc1 49469772 FDUNWDKGGPEKMR-UHFFFAOYSA-N 468.535 2.725 0 40 JFAB COC(=O)C1=C(CN2CCN(c3ccccc3OC)CC2)NC(=O)N[C@H]1c1ccc(C)cc1 51318378 CHJIAJLLGDSEHH-QHCPKHFHSA-N 450.539 2.607 0 40 JFAB COc1ccccc1-n1c(=O)c2sccc2n(CC(=O)Nc2ccc3c(c2)OCO3)c1=O 57490867 VWMSTFHMOWJBRD-UHFFFAOYSA-N 451.460 2.590 0 40 JFAB COCCn1nnnc1[C@H](c1cc2cccc(C)c2[nH]c1=O)N(Cc1ccco1)C[C@@H]1CCCO1 57608437 NWBSUMBMOAINBK-REWPJTCUSA-N 478.553 2.833 0 40 JFAB O=C(COC(=O)c1sccc1S(=O)(=O)N1CCSCC1)NC1CCCCCCC1 58023746 KYZXPNHXPGJZAG-UHFFFAOYSA-N 460.643 2.872 0 40 JFAB C[C@@H](COCC(F)(F)F)NC(=O)c1ccc(S(=O)(=O)NCCc2cccs2)cc1 58111624 RLOUKBRHZOCTDP-ZDUSSCGKSA-N 450.504 2.966 0 40 JFAB CC(=O)Nc1ccc(N(C[C@@H](O)CNCc2ccco2)S(=O)(=O)c2ccc(C)cc2)cc1 95117121 ROFMTPCLXPBOGO-NRFANRHFSA-N 457.552 2.892 0 40 JFAB COc1ccc(CN2C(=O)N[C@@H](CCC(=O)N3CCc4cc(OC)c(OC)cc4C3)C2=O)cc1OC 96221553 NLSOYCPJXZZJNU-IBGZPJMESA-N 497.548 2.507 0 40 JFAB biogenic Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCSc3ncn[nH]3)c(C)c2)cc1 222762755 IITLHPSAENNDKS-UHFFFAOYSA-N 461.569 2.510 0 40 JFAB CNS(=O)(=O)c1ccc(CCC(=O)N2C[C@H](C(=O)NCc3ccccc3)Oc3ccccc32)cc1 222878856 BFWXIXNZCZRVIE-XMMPIXPASA-N 493.585 2.638 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C 223045361 KVGCOVRZVWIGHM-JOCHJYFZSA-N 488.654 2.778 0 40 JFAB COc1ccc(-c2nnc(NC(=O)[C@H](C)N(c3ccc4c(c3)OCCO4)S(C)(=O)=O)s2)cc1 223175477 JFUZVVHWAZCOJA-ZDUSSCGKSA-N 490.563 2.778 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 223980175 WBDICSRAULDFOR-INIZCTEOSA-N 482.002 2.668 0 40 JFAB COc1cc(CNS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc(OC)c1OC 224296612 NEFVYEOWKKPXBI-UHFFFAOYSA-N 498.970 2.948 0 40 JFAB CS(=O)(=O)N(CCCC(=O)NCc1cccc(CN2CCCC2)c1)c1ccc2c(c1)OCCO2 224633661 URAJIIIJVXGWOH-UHFFFAOYSA-N 487.622 2.916 0 40 JFAB COc1ccc(C(=O)N2CC[C@H](Oc3ccccc3)[C@@H](CC(=O)N3CCN(C)CC3)C2)cc1F 257216369 CUGALULFUDLKEZ-REWPJTCUSA-N 469.557 2.908 0 40 JFAB CC[C@H](C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1ccc(C)cc1)S(C)(=O)=O 260932798 MZRLTSLZVWZHLP-OXQOHEQNSA-N 452.598 2.821 0 40 JFAB CS(=O)(=O)N(CCCC(=O)N1CCN(C/C=C/c2ccccc2)CC1)c1ccc2c(c1)OCO2 408704907 VNBKSHKHKRUFLP-WEVVVXLNSA-N 485.606 2.819 0 40 JFAB C[C@]1(c2ccc(NC(=O)c3cccc(NC(=O)[C@@H]4Cc5ccccc5O4)c3)cc2)NC(=O)NC1=O 517369299 PDEMEARXADKAOA-HFZDXXHNSA-N 470.485 2.936 0 40 JFAB CC(C)(C)c1cc(=NC(=O)CN2CCN(CC(=O)Nc3cccc(F)c3)CC2)n(-c2ccccc2)[nH]1 584906156 BRKQNHZGXBKEGH-UHFFFAOYSA-N 492.599 2.926 0 40 JFAB CCNC(=O)CN1CCCN(C(=O)c2cn(Cc3ccccc3)nc2-c2cccc(OC)c2)CC1 615715323 DUUWGAWKYNXNSZ-UHFFFAOYSA-N 475.593 2.891 0 40 JFAB Cc1ccccc1C(=O)N1CC2(C1)[C@H](C(=O)N1CCOCC1)c1ccccc1C(=O)N2C(C)C 1549166470 FBMOSAYORHNBBG-QHCPKHFHSA-N 461.562 2.696 0 40 JFAB Cc1cc(O[C@@H](C)C(=O)Nc2ccc(C(=O)N3CCNC(=O)C3)cc2)c2c3c(c(=O)oc2c1)CCC3 1565524941 YPPQSPKIRINLOT-INIZCTEOSA-N 489.528 2.568 0 40 JFAB Cc1nc(C(=O)N2CC[C@]3(c4ccccc4)CCc4nnc(C(=O)NC5CC5)n4C[C@H]23)cs1 1565556162 OWLUTSSSEHWFMB-CYFREDJKSA-N 462.579 2.734 0 40 JFAB COc1ccccc1S(=O)(=O)N[C@H]1CO[C@]2(CCCN(c3ncnc4ccsc34)C2)C1 2056226388 QFZLYFTUWGLCFE-QVKFZJNVSA-N 460.581 2.806 0 40 JFAB O=c1[nH]c2cc3c(cc2cc1CN(CCO)S(=O)(=O)c1cccc(C(F)(F)F)c1)OCCO3 919645 GOMJILLFTFRBQM-UHFFFAOYSA-N 484.452 2.501 0 40 JFAB Cc1ccc2c(c1)c1nc3n(c(=O)c1n2CC(=O)Nc1ccccc1F)[C@H]1CS(=O)(=O)C[C@H]1S3 1432118 YCYVQEBORNDQSE-ZWKOTPCHSA-N 498.561 2.881 0 40 JFAB COCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccco3)c(=O)n2[C@H]1c1ccccc1Cl 1813589 NUARGUSYGGRWMH-GTVARFKMSA-N 458.923 2.671 0 40 JFAB COc1cccc(NC(=O)CN(C)CC(=O)Nc2ccc(I)cc2)c1 3396067 OZLYWURONWRSQH-UHFFFAOYSA-N 453.280 2.809 0 40 JFAB O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)NN1C(=O)NC2(CCCCC2)C1=O 3428845 ZIYQTPVXJWVJDM-UHFFFAOYSA-N 454.556 2.582 0 40 JFAB CC(=O)[C@@H](Cc1ccccc1)NC(=O)COC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1 8882151 VEWVLBNPTIDKPV-HSZRJFAPSA-N 470.481 2.961 0 40 JFAB CC[C@]1(c2ccc(OC)cc2)NC(=O)N(CC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)C1=O 9219323 HCWYULZHZBZJDR-FQRUVTKNSA-N 479.533 2.987 0 40 JFAB Cc1nc(N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c2c(C)c(C)sc2n1 9478264 NPGLRXGPSTXFSQ-UHFFFAOYSA-N 460.581 2.899 0 40 JFAB CCCCN(C(=O)CNc1ccc(Br)cc1)c1c(N)n(CCC)c(=O)[nH]c1=O 9587489 AYKAWJNUFBDYRR-UHFFFAOYSA-N 452.353 2.537 0 40 JFAB COc1ccc(NC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2ccc(F)cc2)cc1 9743775 LIYQHCZKETZBFP-SFHVURJKSA-N 463.531 2.523 0 40 JFAB CCn1c(S[C@H](C(=O)NC(N)=O)C(C)C)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 9755637 NARUXJSLDVTFNU-KRWDZBQOSA-N 467.617 2.542 0 40 JFAB CC(=O)c1ccc(S(=O)(=O)NCCC(=O)OCC(=O)N(Cc2ccccc2)C(C)(C)C)cc1 11304918 UZVXQZDDTPBVBF-UHFFFAOYSA-N 474.579 2.928 0 40 JFAB COc1ccc(CCC(=O)NCCn2ncc3c(N4CCN(c5ccccc5)CC4)ncnc32)cc1 11665999 NUJYWEZIUHTDRW-UHFFFAOYSA-N 485.592 2.911 0 40 JFAB CSc1nn(CC(=O)NCc2ccc3c(c2)OCO3)c(N)c1-c1nc(-c2ccccc2)no1 12415742 ODFBPTQFGPDHIP-UHFFFAOYSA-N 464.507 2.949 0 40 JFAB CCn1c(SCC(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)nc2ccccc21 12506952 KDTQLSOIDCXSBB-NRFANRHFSA-N 466.563 2.659 0 40 JFAB CN(C)c1ccc(S(=O)(=O)N(C)C)cc1NS(=O)(=O)c1ccc(OC(F)(F)F)cc1 12557120 XICOQNKZADVYLH-UHFFFAOYSA-N 467.491 2.702 0 40 JFAB COc1ccc(S(=O)(=O)N(CC(=O)NCCCN(C)C)c2ccc(Cl)cc2)cc1OC 13612424 CWEYYURHFBTNJF-UHFFFAOYSA-N 469.991 2.620 0 40 JFAB C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)C(=O)N[C@H]1CCCc2ccccc21 13628588 PUIVWBCDJNTGFF-SBUREZEXSA-N 487.597 2.925 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 13920652 JIVNXGJYKLIPMI-FNUHDPNESA-N 480.542 2.521 0 40 JFAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)CCc1nc(-c2ccsc2)no1 14227882 LUTAQFCOKHDFCD-INIZCTEOSA-N 463.585 2.562 0 40 JFAB CC(=O)Nc1ccc(N2C(=O)[C@H]3[C@H](CC(C)C)N[C@]4(C(=O)N(C)c5ccccc54)[C@@H]3C2=O)cc1 15305409 NSMSESWCYLWENI-IFXCNKOCSA-N 460.534 2.640 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3O)c(=O)n2[C@H]1c1ccccc1 15931325 KABZUQZQDJDIKE-ZPBCLNFZSA-N 450.516 2.513 0 40 JFAB COc1cn(CC(=O)NCc2ccc(C)cc2)c(CN2CCN(c3ccccc3)CC2)cc1=O 17041578 WFGAUVDJMXABSJ-UHFFFAOYSA-N 460.578 2.804 0 40 JFAB COc1ccccc1-n1c(=O)n(CC(=O)N(C)C2CCCCC2)c(=O)c2c(C)cc(C)nc21 20353592 KXGQPRWJUYPUMZ-UHFFFAOYSA-N 450.539 2.964 0 40 JFAB Cc1ccc([C@H](CN2CCOCC2)NC(=O)c2ccc(NC(=O)CSc3nncn3C)cc2)cc1 23935833 YDDSBIHEIKNKCQ-QFIPXVFZSA-N 494.621 2.658 0 40 JFAB COC(=O)c1cccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1 24259959 FPCSJNFPSRKQMU-UHFFFAOYSA-N 452.554 2.839 0 40 JFAB C[C@H]1Cc2cc(S(N)(=O)=O)ccc2N1C(=O)CN(C)Cc1ccccc1OC(F)(F)F 25253810 OFYZOGQDNOBIHU-ZDUSSCGKSA-N 457.474 2.642 0 40 JFAB COc1ccc(Cl)cc1NC(=O)[C@H](C)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 25404354 UJAJJAKLONFKNY-BTYIYWSLSA-N 459.930 2.660 0 40 JFAB Cc1ccc([C@]2(c3ccccc3)NC(=O)N(CC(=O)Nc3sccc3C(N)=O)C2=O)cc1C 25794807 DPDMNWMZEWHNTE-DEOSSOPVSA-N 462.531 2.898 0 40 JFAB NS(=O)(=O)c1ccc(OCCN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1 30914201 AWDNEKCVHUXGIN-UHFFFAOYSA-N 464.897 2.602 0 40 JFAB C[C@H](OC(=O)CCn1cnc2ccccc2c1=O)C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21 32850583 XOFRNLBXMRNQPJ-ZDUSSCGKSA-N 488.422 2.722 0 40 JFAB CCOC(=O)/C=c1\s/c(=C/c2ccc(Br)cc2)c(=O)n1CC(=O)c1ccccc1 35681485 FLRYAQRWMMBWPO-JFUXKBHTSA-N 472.360 2.728 0 40 JFAB C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CN3C(=O)N[C@](C)(c4ccccc4)C3=O)cc2)C1 36383442 UNNWCMSAYVDNGN-BXKMTCNYSA-N 484.578 2.513 0 40 JFAB CCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCCC[C@H]4CC)[nH]c(=O)c32)cc1 40390461 VGKIJSAOHFWQPI-SJORKVTESA-N 467.526 2.780 0 40 JFAB COc1ccc([C@H](C)NCC(=O)N(Cc2ccco2)[C@@H]2CCS(=O)(=O)C2)cc1Br 96191555 MLYIKHBVCYVNED-GOEBONIOSA-N 485.400 2.917 0 40 JFAB COc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)NCC(=O)Nc3ccc(C)cc3)CC2)cc1 101489285 MDEYCBFOAKSSTC-KDURUIRLSA-N 473.595 2.843 0 40 JFAB CN(c1ccccc1C(=O)OCC(=O)/N=c1/sccn1Cc1ccccc1Cl)S(C)(=O)=O 104730052 JJKFGQGINWJVKI-XTQSDGFTSA-N 493.994 2.931 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 223230697 HVYTTZUHZMIQCG-NRFANRHFSA-N 463.575 2.925 0 40 JFAB CCS(=O)(=O)N(CC(=O)Nc1nnc(SCC(C)C)s1)c1ccc2c(c1)OCCO2 223719615 WYCGIOBWIJGHIY-UHFFFAOYSA-N 472.614 2.852 0 40 JFAB O=C(NCc1cccc(CN2CCOCC2)c1)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1 224736838 RPRQVWFQCPWIQX-UHFFFAOYSA-N 489.613 2.516 0 40 JFAB CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 225387896 ZJPYTIBFOQIWAO-INIZCTEOSA-N 451.976 2.578 0 40 JFAB Cc1cccc(CN(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)[C@@H](C)C(=O)NC(C)C)c1 225508728 BUDCXWBHMIAMCZ-IBGZPJMESA-N 492.617 2.689 0 40 JFAB O=C(C[C@@]1(COc2ccccc2)CCCN(S(=O)(=O)Cc2ccccc2)C1)N1CCOCC1 257237898 HISUVTHOKTZVPF-VWLOTQADSA-N 472.607 2.927 0 40 JFAB COc1ccc(OC)c([C@@H](C)NC(=O)[C@H](C)N(c2cc(OC)ccc2OC)S(C)(=O)=O)c1 260813176 QDLLPURXWHHFTN-CABCVRRESA-N 466.556 2.753 0 40 JFAB O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2Cl)C1)Nc1ccc(Br)cc1 408672422 WNNLCMRHEUWVSS-LBPRGKRZSA-N 494.729 2.778 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)Nc4ccccc43)c(=O)n2[C@H]1c1ccccc1Cl 669404 MKNRXFNAANKFLV-WOOAAIBNSA-N 479.945 2.774 0 40 JFAB CCOc1ccc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)cc1 930456 UUHZERCBVAOMBV-UHFFFAOYSA-N 479.562 2.612 0 40 JFAB CCC[C@@H](C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccccc1)C1CCCC1 6550916 IWFFZCQQXRWIPL-NRFANRHFSA-N 461.584 2.814 0 40 JFAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1cc(Cl)ccc1N1CCOCC1 8728887 AAQJTBQCSWDIQP-FPYGCLRLSA-N 491.997 2.849 0 40 JFAB CN(CC(=O)NC(=O)Nc1ccc2c(c1)OCCO2)CC(=O)Nc1c(Cl)cccc1Cl 8861332 HAUQTCDMTYIRIZ-UHFFFAOYSA-N 467.309 2.983 0 40 JFAB COCCn1c(N)c(N(Cc2ccccc2)C(=O)c2cc3c(s2)CCCCC3)c(=O)[nH]c1=O 9125705 RGPDKXOXZPCJNK-UHFFFAOYSA-N 468.579 2.943 0 40 JFAB O=C([C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 9252782 KNLKIPRAGKQZBM-KRWDZBQOSA-N 486.569 2.733 0 40 JFAB CCOc1ccccc1[C@@H]1CC(c2ccccc2NS(C)(=O)=O)=NN1C(=O)CCC(=O)O 9378575 DTFQOIYJEYIOPE-IBGZPJMESA-N 459.524 2.999 0 40 JFAB O=C(CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(Cl)cc1)Nc1ccccc1 9382072 ZLSNNAYBDHEUPT-UHFFFAOYSA-N 468.926 2.619 0 40 JFAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3cc(-c4ccc(OC)cc4)n[nH]3)n2N)cc1 9540836 MSQYZRORAKJKQS-UHFFFAOYSA-N 493.549 2.965 0 40 JFAB CCCn1nc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)c2ccccc2c1=O 9633111 MUDPTEIPVZCOGV-UHFFFAOYSA-N 468.579 2.570 0 40 JFAB CCN1CCN(c2ccc(NC(=O)c3ccc(OC)c(S(=O)(=O)NC4CC4)c3)cc2)CC1 9716665 BFBKZQBZZXNVME-UHFFFAOYSA-N 458.584 2.530 0 40 JFAB CCn1cc(/C=C(\NC(=O)c2ccc(OC)c(OC)c2)C(=O)NCCCO)c2ccccc21 10004042 HMIPKJUICOVCOV-ZHZULCJRSA-N 451.523 2.948 0 40 JFAB O=C([C@@H]1CCCN1S(=O)(=O)c1cccs1)N1CCN(c2nc3c(F)cccc3s2)CC1 10187106 JRCAOIXZXGOWOZ-HNNXBMFYSA-N 480.612 2.999 0 40 JFAB COc1ccc(Br)cc1-c1nnc2n(Cc3cccc(C)c3)c3c(=O)[nH]c(=O)n(C)c3n12 10969922 SWKMNDKHEOVBFN-UHFFFAOYSA-N 495.337 2.866 0 40 JFAB O=C1CC(=O)Nc2cc(S(=O)(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)ccc2N1 12584525 HZJIPGMLNPLOET-UHFFFAOYSA-N 484.456 2.624 0 40 JFAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)N1CCN(C(=O)c2ccco2)CC1 12794476 KQJYRXGJWPWALX-UHFFFAOYSA-N 471.510 2.599 0 40 JFAB C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)C1=O 12799959 BEXDTMWYHXEFML-HSZRJFAPSA-N 495.517 2.532 0 40 JFAB CC(C)(C)OC(=O)NCCCN1N=N[C@H]2C(=O)N(c3c(F)c(F)c(F)c(F)c3F)C(=O)[C@H]21 12821411 BEEQSDWXRXZNCB-OCCSQVGLSA-N 463.363 2.590 0 40 JFAB CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1ccc2c(c1)CCN2S(C)(=O)=O 12986988 QYDSIAJPXXCQSN-UHFFFAOYSA-N 455.458 2.738 0 40 JFAB CCOC(=O)c1c(C)[nH]c(C(=O)O[C@H](C)C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)c1C 13108920 VLHQMQKKJCDNGZ-OAHLLOKOSA-N 479.555 2.551 0 40 JFAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCN(C(=O)c2ccco2)CC1 14070338 XLRQONVPKIAPFP-FMIVXFBMSA-N 471.579 2.842 0 40 JFAB COc1ccc(C)cc1N1C[C@H](C(=O)O[C@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)CC1=O 14239093 ADYZNLDRSQKQHX-NVXWUHKLSA-N 453.495 2.885 0 40 JFAB CCNC(=O)c1cccc(NC(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)c1 14253561 ALHABSFJQGQKMP-UHFFFAOYSA-N 456.502 2.870 0 40 JFAB CCc1ccc2c(c1)[C@]1(N[C@@H](CCSC)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2 15959216 QLIBMHACSRMFAV-IMIIHFCZSA-N 463.603 2.965 0 40 JFAB biogenic C[C@@H]1CCC=C2C[C@H]3OC(=O)[C@@H](CN4CCN(Cc5ccc6c(c5)OCO6)CC4)[C@H]3[C@@H](O)[C@@]21C 19369824 OSFUKEIVCIPOJC-YRWVYYTMSA-N 468.594 2.818 0 40 JFAB biogenic O=C(NCc1ccc2c(c1)OCO2)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1 20008099 PWJFGXFTYGOJAD-FQEVSTJZSA-N 456.495 2.760 0 40 JFAB O=C(NCCNS(=O)(=O)c1cc(Br)ccc1Br)c1ccco1 24442897 OQJIRJNBFWHDNF-UHFFFAOYSA-N 452.124 2.513 0 40 JFAB O=C(O)/C=C/C(=O)Nc1ccc2[nH]cc([C@H](C(=O)O)N3CCN(Cc4cccs4)CC3)c2c1 36366312 RPIONJZUXYTPDV-IOUFHMPJSA-N 468.535 2.752 0 40 JFAB C[C@@H](NC(=O)C1CCC(CNS(=O)(=O)c2ccc(F)cc2)CC1)C(=O)NCCc1ccccc1 36585417 ZYMMEQUUIIJDNJ-KMFTYDHNSA-N 489.613 2.774 0 40 JFAB COc1ccc(NC(=O)Cn2nc3c(N4CCN(c5ccccc5)CC4)nccn3c2=O)cc1Cl 49400083 SOCPDXSXHOWJNF-UHFFFAOYSA-N 493.955 2.518 0 40 JFAB CC[C@H](Cn1nc(-c2ccc(F)c(F)c2)ccc1=O)NC(=O)c1n[nH]c(=O)c2ccccc12 57730867 FDIQXLZCVPTJCE-CQSZACIVSA-N 451.433 2.634 0 40 JFAB CN(Cc1ccccc1)c1nc2ncn(CC(=O)NCc3ccc4c(c3)OCO4)c(=O)c2s1 67225796 PWYAPXUXOIJUGF-UHFFFAOYSA-N 463.519 2.535 0 40 JFAB O=C(CNC(=O)c1ccc(N2CCCC2=O)cc1)NCc1ccc(-n2cnc3ccccc32)nc1 70003831 RIHZJNMRDHDSRG-UHFFFAOYSA-N 468.517 2.594 0 40 JFAB O=C(Cn1c(-c2ccccc2)noc1=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 70006733 GPWVMCKPNUQTKT-UHFFFAOYSA-N 476.942 2.970 0 40 JFAB C[C@H]1CCCCN1S(=O)(=O)c1ccc2c(cnc(=O)n2CC(=O)Nc2ccc(N(C)C)cc2)c1 71772493 LOJJMIJQQLGBNC-KRWDZBQOSA-N 483.594 2.664 0 40 JFAB COc1ccc(CC(=O)Nc2ccc([C@H]3OCC(=O)N(Cc4cccnc4)[C@@H]3CO)cc2)cc1 72321243 DANANMROHKRCPH-ZEQKJWHPSA-N 461.518 2.732 0 40 JFAB biogenic,in-vitro CS(=O)(=O)N1CCCc2ccc(NC(=O)C(=O)NCC[C@@H](O)c3cccc4ccccc34)cc21 77118840 LVKVBBNCOPNUAM-HSZRJFAPSA-N 481.574 2.730 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccccc1C(=O)N1CCOCC1 113941990 ZUUFPVYGUXFZKZ-UHFFFAOYSA-N 457.552 2.504 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 222604904 RAOFCYYQAWFZCE-OAHLLOKOSA-N 469.966 2.717 0 40 JFAB COc1ccc(N(CC(=O)NCCOc2ccc3ccccc3c2)S(C)(=O)=O)c(OC)c1 223592048 AHXIRIDDJFNZLF-UHFFFAOYSA-N 458.536 2.818 0 40 JFAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3ccccc3)Oc3ccccc32)cc1 224514083 TZDRFPWSLQMBAP-QHCPKHFHSA-N 468.531 2.847 0 40 JFAB CCc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC)S(C)(=O)=O)cc1 225393790 NAOOQLIEIRZYMR-INIZCTEOSA-N 466.003 2.832 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O 225437919 NDTLZNFKACTBJB-KRWDZBQOSA-N 479.574 2.544 0 40 JFAB CCc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O 225460351 JPDQBIALRQBEIM-IBGZPJMESA-N 459.612 2.957 0 40 JFAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 225506382 ZUPWGULGYDBOJU-DEOSSOPVSA-N 497.592 2.978 0 40 JFAB O=C(CN(Cc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1)NCCSc1ncn[nH]1 226021499 MORVABWBDWXCKK-UHFFFAOYSA-N 483.978 2.697 0 40 JFAB COc1cccc(S(=O)(=O)N2CCC(COc3ccccc3)(CC(=O)N3CCOCC3)CC2)c1 257264222 LTKZMBIEFLRGHX-UHFFFAOYSA-N 488.606 2.794 0 40 JFAB Cc1ccc(NC(=O)c2cccc([C@H]3CCCN3C(=O)CN3CCN(C(C)C)CC3)n2)nc1 257277954 OADJLHYICQJLSG-JOCHJYFZSA-N 450.587 2.727 0 40 JFAB CNc1cc(C)nc([C@]2(C)CCCN(C(=O)c3cccc(N4CCCCS4(=O)=O)c3)C2)n1 257305664 SQYGSNBTUOXBMY-HSZRJFAPSA-N 457.600 2.951 0 40 JFAB CCc1ccc(NC(=O)CN2CC[C@@]3(NC(C)=O)CN(C(C)=O)[C@H](c4ccccc4)[C@H]3C2)cc1 257308813 TYEYLTNXBSHSHC-ZRJLEYOISA-N 462.594 2.988 0 40 JFAB Cc1cccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1 260868509 DLEJEMBWMUFRLU-HXUWFJFHSA-N 459.612 2.951 0 40 JFAB Cc1ccccc1N(CC(=O)NCCCN1CCOCC1)S(=O)(=O)c1ccc(Cl)cc1 408630642 WEFFAVFYGXFOMF-UHFFFAOYSA-N 466.003 2.682 0 40 JFAB Cc1cc(OC[C@]2(O)COCCN(CC3(O)CCN(c4ccccc4F)CC3)C2)ccc1F 585283505 RHNOGUKNOPBOFU-RUZDIDTESA-N 462.537 2.747 0 40 JFAB CCNC(=O)c1ccc(C)c(NC(=O)c2cc(I)ccc2-n2cnnn2)c1 603771818 ZUQGDOGGFKOXTF-UHFFFAOYSA-N 476.278 2.577 0 40 JFAB O=C(CN1CCO[C@]2(CC=CCc3ccccc3OCCNC2=O)C1)Nc1ccc(F)cc1 2037885116 ZWTBDFUGGHFYBH-RUZDIDTESA-N 453.514 2.533 0 40 JFAB CCOc1ccccc1NC(=O)CSc1nnc(-c2ccc(NS(C)(=O)=O)cc2)n1C 882615 QIOQNTASDAXKJP-UHFFFAOYSA-N 461.569 2.983 0 40 JFAB Cc1cccc(-n2c(S[C@@H]3CCOC3=O)nnc2-c2cccc(S(=O)(=O)N(C)C)c2)c1 3386844 MONKRZFCHITLPK-GOSISDBHSA-N 458.565 2.901 0 40 JFAB Cc1ccc(NC(=O)[C@@H](NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)C(C)C)cc1C 3411897 OYBFVRWOIMYZES-QFIPXVFZSA-N 473.595 2.717 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc(I)c3)CC2)cc1 3556646 HAYJKVNRCRZSFE-UHFFFAOYSA-N 470.332 2.746 0 40 JFAB COc1ccc(-c2nc3n(n2)[C@@H](c2cc(OC)c(OC)c(OC)c2)C(C(N)=O)=C(C)N3)cc1 4574583 AHDAVRTXLOTRLK-IBGZPJMESA-N 451.483 2.754 0 40 JFAB CCOC(=O)Cc1csc(NC(=O)CSc2nnc(COc3ccc(C)cc3)n2C)n1 6547330 VPPXABXLWURYDJ-UHFFFAOYSA-N 461.569 2.995 0 40 JFAB O=c1c2ccccc2nc(COc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1Cc1ccco1 8705254 CDJUMXUFAQAFRA-UHFFFAOYSA-N 481.530 2.638 0 40 JFAB COc1ccc(C(=O)N(Cc2ccco2)S(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1 8763796 WZPARXFGEYMHKF-UHFFFAOYSA-N 455.492 2.510 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CNC(=O)c2ccccc2C)c1 8825384 JUCSYNZFUSARSV-UHFFFAOYSA-N 495.985 2.591 0 40 JFAB CC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(CCOc1ccccc1Cl)c1ccccc12 8843705 ZTNGWLXMYIWEMU-OAQYLSRUSA-N 458.927 2.921 0 40 JFAB CC[C@H](C)c1ccc(NC(=O)c2cccc(S(=O)(=O)N[C@@H]3CCS(=O)(=O)C3)c2)cc1 8852192 VUUUYOIXVLPEPQ-HNAYVOBHSA-N 450.582 2.918 0 40 JFAB CCOC(=O)N1CCN(C(=O)Cn2nc(-c3ccc(C)cc3C)c3sc(C)nc3c2=O)CC1 8955754 AUHCAKMMCRMWNM-UHFFFAOYSA-N 469.567 2.746 0 40 JFAB Cc1ccc2c(c1)c1nc3n(c(=O)c1n2CC(=O)Nc1ccccc1F)[C@@H]1CS(=O)(=O)C[C@@H]1S3 9003933 YCYVQEBORNDQSE-MSOLQXFVSA-N 498.561 2.881 0 40 JFAB Cc1c(-c2ccccc2)sc(NC(=O)CN2CCC[C@H]2C(=O)N(C)C)c1C(=O)N1CCOCC1 9448885 XSZZEHRBWXDNJP-IBGZPJMESA-N 484.622 2.687 0 40 JFAB Cc1c(Cl)cccc1NC(=O)CNC(=O)[C@@H]1CCCCN1C1=NS(=O)(=O)c2ccccc21 9478131 BZHJUMHWXMIMIY-SFHVURJKSA-N 474.970 2.707 0 40 JFAB O=C(C(=O)N1CCN(c2ccccc2Cl)CC1)c1cn(CC(=O)N2CCOCC2)c2ccccc12 9518894 RILJDKWFMLGWRB-UHFFFAOYSA-N 494.979 2.685 0 40 JFAB CCCn1c(N)c(C(=O)CNc2ccc(Br)c(C(F)(F)F)c2)c(=O)n(C)c1=O 9587731 JGHSIQDBMVANSN-UHFFFAOYSA-N 463.254 2.615 0 40 JFAB COc1ccc(CN(CC(=O)Nc2ccc(C(=O)OC(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 9749937 CZIPSOOKCSOROE-OAQYLSRUSA-N 474.579 2.888 0 40 JFAB CC(=O)c1ccc(N2CCN(C(=O)c3cccc(NC4=N[C@@H]5CS(=O)(=O)C[C@@H]5S4)c3)CC2)cc1 9860399 ZGIQIWJVMWHBFU-YADHBBJMSA-N 498.630 2.532 0 40 JFAB CCCN1CCc2c(sc(NC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)c2C(N)=O)C1 10186775 NQBYWCKFVRJLHP-UHFFFAOYSA-N 496.680 2.716 0 40 JFAB COc1cccc2s/c(=N\C(=O)c3ccc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)cc3)n(C)c12 11847456 XQKJTDBGZLMOSF-FJKVCDNZSA-N 475.592 2.787 0 40 JFAB O=C(COC(=O)CCC(=O)c1ccc(F)cc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 12542103 UNFYKMFQCJGWFJ-UHFFFAOYSA-N 462.499 2.755 0 40 JFAB CCn1c(CCC(=O)O[C@H](C)C(=O)N2C[C@H](C)C[C@@H](C)C2)nc2cc(S(=O)(=O)N(C)C)ccc21 12548208 BOOQKNQQCXROTL-KZNAEPCWSA-N 492.642 2.675 0 40 JFAB O=C(NCC1(c2ccc3c(c2)OCCO3)CCCC1)c1cccc(S(=O)(=O)N2CCOCC2)c1 12581346 RLUNKPBDZAVSDO-UHFFFAOYSA-N 486.590 2.721 0 40 JFAB COc1ccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@@H](NC(=S)NC5CCCCC5)CO[C@H]34)n2)cc1 12604552 QTGXIOUJUJEQSL-FNAHDJPLSA-N 469.611 2.896 0 40 JFAB biogenic,in-vitro Cc1c(C(=O)N2CCN(CC(=O)N3CCCCC3)CC2)cnn1-c1ccccc1C(F)(F)F 12919214 VDCMLACKSOHGIX-UHFFFAOYSA-N 463.504 2.970 0 40 JFAB CN(C)[C@@H](CNC(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)c1ccccc1Cl 12997108 YJIPXZNHLXYSCU-FQEVSTJZSA-N 475.014 2.920 0 40 JFAB COc1cccc(-n2cnn(CN3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)c2=S)c1 13070783 WUTHZLOIJMYOAU-UHFFFAOYSA-N 459.597 2.684 0 40 JFAB COc1ccc(Cn2nnnc2[C@@H](c2ccccn2)N2CCN(c3ccc(O)cc3)CC2)cc1 13561811 KZMHISXMQGDIHU-XMMPIXPASA-N 457.538 2.742 0 40 JFAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)[C@@H]1CC(=O)N(Cc2ccccc2Cl)C1 14068622 XATSGUVMWQEMBC-MOPGFXCFSA-N 493.029 2.520 0 40 JFAB C[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)OCC(=O)N(Cc1ccccc1)Cc1ccco1 14202094 BNTFVFKECILPCV-KRWDZBQOSA-N 474.510 2.858 0 40 JFAB O=C(Nc1ccnn1Cc1cccs1)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1 14245240 FGJPUZHCTSRJBU-HNNXBMFYSA-N 455.565 2.793 0 40 JFAB CSc1nc(C)c(CCC(=O)NCC(=O)Nc2ccc(Br)cc2C)c(=O)[nH]1 14411400 FXCXTCHXAWPOMX-UHFFFAOYSA-N 453.362 2.559 0 40 JFAB CC(C)[C@H](NC(=O)[C@H]1COc2ccccc2O1)C(=O)N1CCN(c2cccc(Cl)c2)CC1 20722506 XUDCICFUMMMBSN-YADHBBJMSA-N 457.958 2.969 0 40 JFAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCN(CC)CC2)cc1Cl 22248209 UPLQRJHPBLYAEV-OAQYLSRUSA-N 480.030 2.792 0 40 JFAB CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)c2ccc(CNC(=O)C(C)(C)C)s2)c1 23274610 WCGLZTNXXJKUCT-UHFFFAOYSA-N 466.581 2.748 0 40 JFAB O=C(N[C@@H](CN1CCOCC1)c1ccccc1)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 23845445 JALNQTNAFFXMAD-VGNXUAKHSA-N 483.634 2.889 0 40 JFAB COc1cc2nc(CN3CCOCC3)n(Cc3nc4ccccc4s3)c(=O)c2cc1OC 24573511 SHNPILLIIVPITR-UHFFFAOYSA-N 452.536 2.904 0 40 JFAB CCNC(=O)c1cc(S(=O)(=O)Nc2ccccc2C(=O)NCc2ccco2)ccc1OC 26112053 LAPNZMHSFSIVIY-UHFFFAOYSA-N 457.508 2.769 0 40 JFAB Cc1ccccc1-c1nn2c(=O)cc(N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)nc2s1 32996226 RCTBKEKLUDRGPF-UHFFFAOYSA-N 485.566 2.776 0 40 JFAB CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2ccc(C)cc2Cl)CC(=O)N3)CC1 38828353 HIQQOYSPRAKPSP-CQSZACIVSA-N 487.944 2.576 0 40 JFAB CCOc1ccc(NC(=O)c2ccc(CN3CCC(CO)CC3)cc2)cc1S(=O)(=O)N(C)C 40152777 KUKCCMRGRXTGJW-UHFFFAOYSA-N 475.611 2.792 0 40 JFAB COc1cccc(OCCNC(=O)CNC(=O)[C@@H]2c3ccccc3C(=O)N2Cc2ccccc2)c1 48373855 XFRREWOPDXKBOR-VWLOTQADSA-N 473.529 2.704 0 40 JFAB CNC(=O)c1ccn(-c2ccc(NC(=O)c3cc(S(=O)(=O)N4CCCC4)ccc3Cl)cc2)n1 62595146 PEEFSAUPSSMBBA-UHFFFAOYSA-N 487.969 2.922 0 40 JFAB COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H](Cc3ccccc3)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 104845359 GYISMPPKWPQJOZ-CRQKQFHESA-N 481.508 2.641 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 223455272 IEZPBLMWFYZFDA-NRFANRHFSA-N 493.601 2.934 0 40 JFAB CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 223483751 NGUACAUPZKJJCH-FQEVSTJZSA-N 483.993 2.841 0 40 JFAB CNc1cc(N2CCC[C@](O)(CN(C)C(=O)c3ccc(CN4CCCCC4)cc3)C2)ncn1 257266673 MDZWGVSGXOYFLG-VWLOTQADSA-N 452.603 2.608 0 40 JFAB COc1ccc(CN(C)[C@H]2[C@H](NC(=O)Cc3cc(C)no3)C[C@@H](Oc3cccc(F)c3)[C@@H]2O)cc1 257282373 OTNFZCPMZTWXGH-OSNGURLVSA-N 483.540 2.871 0 40 JFAB COc1cccc(CN(C(=O)CN(c2ccccc2C)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1 260908933 QCWXMMWOFMUYPL-HXUWFJFHSA-N 489.638 2.959 0 40 JFAB O=C(NC1CCCC1)N1CC[C@H](NCc2ccccc2)[C@@]2(CC(C(=O)N3CCCC3)=NO2)C1 306135539 OUFZGYUGCHMWQM-WIOPSUGQSA-N 453.587 2.640 0 40 JFAB CC(=O)Nc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(C(=O)OC(C)C)cc3)C2)cc1 408667021 IVQADIXIXGDRQX-GOSISDBHSA-N 481.505 2.745 0 40 JFAB CC(=O)N1CCN(CC2(O)CCN(c3ccc(C)cc3)CC2)C[C@@](O)(COc2ccc(F)c(C)c2)C1 585281806 BAKOXFPRSPHCFF-NDEPHWFRSA-N 499.627 2.748 0 40 JFAB CC(=O)N1CCN(CC2(O)CCN(c3ccccc3C)CC2)C[C@](O)(COc2ccc(C)c(C)c2)C1 585283687 SZPFQVLEFAIAPB-GDLZYMKVSA-N 495.664 2.917 0 40 JFAB CCOC(=O)c1ccc(S(=O)(=O)N(CCO)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1 914601 UQUJTSWALDDYQX-UHFFFAOYSA-N 458.536 2.505 0 40 JFAB COc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)c(OC)c1 2494169 DIRAWYSUYLGFFP-UHFFFAOYSA-N 458.496 2.791 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)cc1 2654354 XFMQIDRIEVVXRE-UHFFFAOYSA-N 496.593 2.889 0 40 JFAB Cc1ccccc1-n1c(SCC(=O)Nc2cc(C(N)=O)cc(C(N)=O)c2)nnc1-c1ccncc1 3386137 SZVIDWHAPZJQLA-UHFFFAOYSA-N 487.545 2.566 0 40 JFAB COc1ccc(-c2nnn(CC(=O)N(CC(=O)NCCC(C)C)Cc3ccc(F)cc3)n2)cc1OC 6133955 DKZOHLMSMZVHDI-UHFFFAOYSA-N 498.559 2.688 0 40 JFAB COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(I)c(O)c(OC)c2)C1=O 8396438 FFLKWMUNLOTVOP-PKTIUJEHSA-N 463.249 2.603 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=S)NC(=O)COc2ccc(OC)cc2)cc1 8400543 QGSBRUSCNUEOKQ-UHFFFAOYSA-N 451.570 2.618 0 40 JFAB Cc1ccccc1NC(=O)[C@@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3cnn(C)c3C)c(=O)n12 8455064 UIHMXPHIHFNKRK-UNTSQPGSSA-N 499.596 2.675 0 40 JFAB COc1cc(OC)cc([C@@H](NS(=O)(=O)c2ccc3c(c2)OCCCO3)c2nccn2C)c1 8719879 GGGNSRKPQPFTLA-OAQYLSRUSA-N 459.524 2.667 0 40 JFAB CSCC[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)n1c(O)nc2ccccc2c1=O)C(=O)O 8971711 RTUGCUGIZCZLPG-WOJBJXKFSA-N 480.546 2.690 0 40 JFAB biogenic CCN(C(=O)CSc1nc2sc3c(c2c(=O)n1CC)CC[C@@H](C)C3)[C@H]1CCS(=O)(=O)C1 9003944 GOWFXZOCKHHBBJ-KGLIPLIRSA-N 483.681 2.730 0 40 JFAB CCOC(=O)C1CCN(C(=O)COC(=O)c2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)CC1 9138720 JUBUUBXBRASPCQ-UHFFFAOYSA-N 488.562 2.754 0 40 JFAB C[C@H](Sc1nnc(CC(=O)Nc2ccccc2F)n1C)C(=O)Nc1ccc2c(c1)OCO2 9264024 WFOCBSSUTIYCHT-LBPRGKRZSA-N 457.487 2.983 0 40 JFAB O=C(CN1CCC[C@H]1c1cccs1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9818947 IJGVTSCFSJNAQP-IBGZPJMESA-N 491.635 2.579 0 40 JFAB COc1ccc2[nH]c3c(c2c1)CN(C(=O)CCNC(=O)c1cc(OC)c(OC)c(OC)c1)CC3 12296773 YYWSEAOLEDRJIU-UHFFFAOYSA-N 467.522 2.907 0 40 JFAB biogenic CCN(C(=O)CN(Cc1c(F)cccc1Cl)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12679438 NJIFHZWDWHDSFZ-UHFFFAOYSA-N 499.974 2.977 0 40 JFAB O=C(NN1C(=O)NC2(CCCCC2)C1=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1 12686845 SIUWQBZSXPRRKV-UHFFFAOYSA-N 460.487 2.526 0 40 JFAB CC[C@@H](C)[C@H](NC(=O)[C@H](C(C)C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O)C(=O)O 12877921 KDMLCMAVOWBBFJ-UTYJRJGLSA-N 468.554 2.844 0 40 JFAB biogenic C[C@H](CNC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccccc1 12907717 KTLQISRKDAEDAL-GOSISDBHSA-N 478.014 2.873 0 40 JFAB CCc1cc2c(CN3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)cc(=O)oc2cc1O 13037726 QZSGMGDHZSBSKA-QHCPKHFHSA-N 450.491 2.545 0 40 JFAB O=C(CSc1nnc(-c2ccncc2)n1C1CC1)N1CCN(C(=O)c2cccs2)CC1 13113089 GPNXTMQOKARHQP-UHFFFAOYSA-N 454.581 2.813 0 40 JFAB O=C1[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1C1CCCCC1 13554301 JLCKGBJATVXWHP-MSZDEVHKSA-N 463.509 2.827 0 40 JFAB Cc1ccc(C(=O)Nc2ccccc2C(=O)NCc2ccco2)cc1S(=O)(=O)N1CCOCC1 13858208 QZWFQXJXJMMMPK-UHFFFAOYSA-N 483.546 2.791 0 40 JFAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N[C@H]2CCN(Cc3ccccc3)C2)C1=O 14093324 HIYNDROYEUHNPI-HOFKKMOUSA-N 456.546 2.998 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2ccc(N3C(=O)CCC3=O)cc2)c1 15317983 PVHBYFGVXXTJRG-UHFFFAOYSA-N 459.524 2.631 0 40 JFAB CCOC(=O)c1sc(NC(=O)[C@H](C)Sc2nc(=O)n3ccccc3n2)c(C(=O)OCC)c1C 16048070 HZFSTOYDDNCQCA-LBPRGKRZSA-N 490.563 2.932 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(=O)O)cc3)c(=O)n2[C@H]1c1ccc(OCC)cc1 16691552 JIXAFNNDLDEDGX-FGGAIWKESA-N 492.553 2.895 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc4nc(C)sc4c3)CC2)cc1 20427095 ZZHDSXCPUUPCFX-UHFFFAOYSA-N 458.565 2.710 0 40 JFAB O=C(c1ccc(Cl)cc1)N1CCCc2cc(S(=O)(=O)NCCN3CCOCC3)ccc21 20766634 LMSPWYSMBPSPII-UHFFFAOYSA-N 463.987 2.544 0 40 JFAB CCc1ccc(-n2c(-c3ccccc3)cn3c4c(=O)n(CCN5CCOCC5)c(=O)n(C)c4nc23)cc1 22384926 ZBEQFZYDMIJYLG-UHFFFAOYSA-N 498.587 2.700 0 40 JFAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NS(=O)(=O)Cc3ccccc3F)cc2)n1 22528936 IQYNQWJDHPAZIC-UHFFFAOYSA-N 450.517 2.975 0 40 JFAB COc1ccc(NC(=O)CCn2cnc3c([nH]c4cc(OC)c(OC)cc43)c2=O)c(OC)c1 23125950 CYJPCYHAODVMIL-UHFFFAOYSA-N 452.467 2.941 0 40 JFAB CCn1c(=O)c2ccccc2n(CC(=O)N(Cc2ccc(OC(F)F)c(OC)c2)C2CC2)c1=O 31496608 HRASYKCHKTVCEP-UHFFFAOYSA-N 473.476 2.984 0 40 JFAB COc1ccc(C(=O)Nc2nc(C)c(SCC(N)=O)s2)cc1S(=O)(=O)N1CCCC[C@H]1C 31800279 HEKCIRHAEPGGLJ-GFCCVEGCSA-N 498.652 2.853 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)C3=NN(c4cccc(C)c4)C(=O)CC3)CC2)cc1 32810642 ALPYMWKMVHOPNP-UHFFFAOYSA-N 468.579 2.709 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ncc(Cc3ccccc3)s2)cc1 32988428 HRJRMSMKAKNFNE-AWEZNQCLSA-N 458.565 2.998 0 40 JFAB Cc1ccc(CNC(=O)c2cn(C)nc2S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1 49400553 CEBSLZXDFRCJEI-UHFFFAOYSA-N 488.013 2.823 0 40 JFAB CCOc1cc([C@@H]2NC(=O)NC(CN3CCC(N4CCCCC4)CC3)=C2C(=O)OC)ccc1O 67285626 AMLWQABIBUYFQP-QHCPKHFHSA-N 472.586 2.522 0 40 JFAB COc1ccc(-n2c(NCC(=O)N[C@H](Cc3ccccc3)C(=O)O)nc3ccccc3c2=O)cc1 70503721 JJTWJNDVFZMTBK-JOCHJYFZSA-N 472.501 2.618 0 40 JFAB O=C(O)CCCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@H]1[C@H]3Sc2[nH]c(=O)sc2[C@H]1c1ccc(F)cc1 100902103 PTVVBLNROMZEGB-NITRGYAMSA-N 488.562 2.914 0 40 JFAB O=c1[nH]c2nc(NCc3ccccc3C(F)(F)F)ncc2c(=O)n1-c1ccc2c(c1)OCO2 102911890 HCSHHGDAAHTDLT-UHFFFAOYSA-N 457.368 2.829 0 40 JFAB COC(=O)c1ccc(OC)c(NC(=O)CCCN(c2ccccc2OC)S(C)(=O)=O)c1 223142108 DYHPUXQFUQXTMB-UHFFFAOYSA-N 450.513 2.675 0 40 JFAB CCOC(=O)N1CCN(S(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)CC1 223394622 QGXNZGORSFUTMW-UHFFFAOYSA-N 494.382 2.560 0 40 JFAB CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 223447844 MYGAFYNGFNEXFH-SFHVURJKSA-N 493.601 2.934 0 40 JFAB Cc1cc(C)cc(OCCNC(=O)c2cc(S(=O)(=O)N3CCN(C)CC3)ccc2Cl)c1 224098734 IMIFRNYBAPUFTL-UHFFFAOYSA-N 466.003 2.702 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 224240601 KVEOBBWGVGPJSF-QFIPXVFZSA-N 475.611 2.713 0 40 JFAB CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 225066728 KPAIIBZGAGISNA-GOSISDBHSA-N 480.030 2.947 0 40 JFAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 225408487 TWGBLJQPFLRTCH-WOJBJXKFSA-N 489.638 2.956 0 40 JFAB Cc1cnn(CC(=O)N2CCC[C@@](COc3cccc(Cl)c3)(CC(=O)N3CCN(C)CC3)C2)c1 257283211 OXFRWKQPNSUSOQ-RUZDIDTESA-N 488.032 2.697 0 40 JFAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 261099001 VRKXLLFEMVLFBO-MSOLQXFVSA-N 493.601 2.932 0 40 JFAB Cc1nc(C(=O)N2CCO[C@]3(CCCCc4ccccc4OCCNC3=O)C2)nn1-c1ccccc1 643554548 DFBFKZUNALJSLY-HHHXNRCGSA-N 489.576 2.709 0 40 JFAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)NC[C@@H]1CCCO1 634414 SPXOYBFUFDNGEZ-SFHVURJKSA-N 467.385 2.935 0 40 JFAB C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)Cn3nnc(-c4ccccc4F)n3)cc2)C1 922362 QDHPUDXMXBDVJG-HNNXBMFYSA-N 458.519 2.539 0 40 JFAB aggregator COc1ccc(C(=O)N2CCC[C@@H](c3nc4c(nnn4Cc4ccc(C)cc4)c(=O)[nH]3)C2)cc1OC 1334272 JAMYAZWQKBCAQD-LJQANCHMSA-N 488.548 2.908 0 40 JFAB O=C1C[C@@H](N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)C(=O)N1c1ccccc1F 2648060 CKJAMZKFXWLGMQ-JOCHJYFZSA-N 467.522 2.617 0 40 JFAB COC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3O)c(=O)n2[C@H]1c1ccccc1 2697332 RNSUXRWYOUKWHF-XGHXRCDJSA-N 485.359 2.876 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc2)c1 3359059 DWQNWZJXWONMCA-UHFFFAOYSA-N 487.603 2.724 0 40 JFAB C[C@H]1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1 8671604 PJSUJCOCIIMTHZ-IBGZPJMESA-N 463.625 2.761 0 40 JFAB aggregator COC(=O)[C@H](C)Sc1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1-c1cccc(OC)c1 8966367 XISUNFCTYONQTJ-AWEZNQCLSA-N 476.580 2.847 0 40 JFAB CCn1cc(C(=O)NCCCCCC(=O)NCc2ccco2)c(=O)c2cc3c(cc21)OCO3 9134478 NYMKJHHZFVEYCG-UHFFFAOYSA-N 453.495 2.950 0 40 JFAB O=C(CNC(=O)C1CCCCC1)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 9157177 IRWDJDPTWYHWDV-UHFFFAOYSA-N 473.551 2.894 0 40 JFAB Cc1ccccc1N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)CC1=O 9356474 CVIQOJSURDNBFC-INIZCTEOSA-N 451.508 2.577 0 40 JFAB O=C(Cn1c(=O)n(CCC(=O)Nc2ccc(F)cc2)c(=O)c2sccc21)NCc1ccccc1 9409527 LGXUGHNDOLMPFE-UHFFFAOYSA-N 480.521 2.709 0 40 JFAB C[C@@]12CCC(=O)N1[C@@H](C(=O)OCC(=O)/N=c1\sccn1Cc1ccccc1Cl)CS2 9547090 VOVRVDLIVWZDBU-HSEUQCPUSA-N 465.984 2.676 0 40 JFAB O=C(CSc1nnc(C2CC2)o1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 9712244 HFLZCTVSJBNRFJ-UHFFFAOYSA-N 458.565 2.725 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)Cn1cnc2sccc2c1=O 9712838 YIBARTUKVYFURB-UHFFFAOYSA-N 476.580 2.670 0 40 JFAB COC(=O)Cn1c(=O)c2c(nc3n(-c4ccc(C)c(C)c4)c(-c4ccccc4)cn23)n(C)c1=O 9713266 XWAWPNSYCJLYGK-UHFFFAOYSA-N 457.490 2.595 0 40 JFAB CCOC(=O)c1nn(-c2cccc(Br)c2)c(=O)cc1OS(=O)(=O)c1ccccc1 9761582 OBXNDQFJNXJCEM-UHFFFAOYSA-N 479.308 2.939 0 40 JFAB Cc1ccc(NC(=O)NCc2nnc3ccccn23)cc1NC(=O)NCc1nnc2ccccn12 10382819 BPHPURNEYRMHHY-UHFFFAOYSA-N 470.497 2.724 0 40 JFAB CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3ccc(S(C)(=O)=O)cc3)CC2)c1 10967147 NKUFWHFHHSXSGD-MRXNPFEDSA-N 492.619 2.571 0 40 JFAB COc1cc(OC)c(N2C[C@H](C(=O)N[C@H](C)c3ccc(S(C)(=O)=O)cc3)CC2=O)cc1Cl 10967464 WWISXEVTQNEYDZ-UKRRQHHQSA-N 480.970 2.991 0 40 JFAB O=C(NC[C@H](c1cccnc1)S(=O)(=O)c1ccccc1)c1ccc(S(=O)(=O)N2CCCC2)cc1 11907042 PINCIFZESJQKLI-HSZRJFAPSA-N 499.614 2.811 0 40 JFAB Cc1cc(NC(=O)c2ccc3c(c2)OCO3)n(-c2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)n1 12444268 PSWVQSXIUTUXNI-UHFFFAOYSA-N 455.434 2.584 0 40 JFAB Cc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C)C(=O)NCc1ccc(F)cc1 12472623 DLTLYDUIYARKSC-ZDUSSCGKSA-N 455.515 2.623 0 40 JFAB COc1cccc(-c2noc(COC(=O)C3CCN(S(=O)(=O)c4ccccc4)CC3)n2)c1 13037887 NTPOBNLAKOOGIC-UHFFFAOYSA-N 457.508 2.889 0 40 JFAB O=C(NCCc1ccc2c(c1)OCCO2)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 13112943 APEOTFWBYCQWHV-UHFFFAOYSA-N 450.944 2.868 0 40 JFAB COCCN(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCCC1)c1ccccc1C 13507870 IXIOEKSNUWTUPB-QHCPKHFHSA-N 455.555 2.983 0 40 JFAB CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)NC[C@@H](c3ccco3)N3CCCC3)CC2)c1 14067945 UUJRGPFICKFJPI-QFIPXVFZSA-N 473.595 2.836 0 40 JFAB CCOC(=O)c1ccc(N2C(=O)C=C(NC3CCN(C(=O)c4ccc(OC)cc4)CC3)C2=O)cc1 15023293 FFDNUVJONVILEU-UHFFFAOYSA-N 477.517 2.523 0 40 JFAB COc1ccccc1CN1C(=O)[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 15958196 KFBIRVXIQRCULY-ZSSMMQHUSA-N 483.524 2.564 0 40 JFAB biogenic CCOC(=O)Cc1csc(NC(=O)c2c(O)c3c(n(Cc4ccco4)c2=O)CCCC3)n1 17027656 KUXOGJJETWIBJD-UHFFFAOYSA-N 457.508 2.888 0 40 JFAB COC(=O)[C@H](C(=O)C(=O)N[C@H]1Nc2ccc(C)cc2S1)c1nc2ccc(Cl)cc2nc1O 17216038 VIXLQFGANPCWNB-YCRPNKLZSA-N 472.910 2.741 0 40 JFAB CCN1CCN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC)c(Cl)c2)CC1 19928983 NVABWQMFTGWAEA-UHFFFAOYSA-N 466.003 2.704 0 40 JFAB Cc1ccc2cc([C@H](c3nnnn3C[C@H]3CCCO3)N3CCN(Cc4ccccc4)CC3)c(=O)[nH]c2c1 19940608 YXEVKCONWVZBMD-ZEQKJWHPSA-N 499.619 2.909 0 40 JFAB CCCn1c(=O)c2sc(N3CCCCC3)nc2n(CC(=O)Nc2ccc(F)cc2F)c1=O 21656048 DZVBRHKOZWQHSH-UHFFFAOYSA-N 463.510 2.937 0 40 JFAB COc1ccccc1-c1cc(C(F)(F)F)n2ncc(C(=O)OCCN3CCOCC3)c2n1 21788945 DGSBSOWEGLUWEW-UHFFFAOYSA-N 450.417 2.913 0 40 JFAB C[C@H](C(=O)NC12CC3CC(CC(C3)C1)C2)N1CCN(Cc2nc(O)c3sccc3n2)CC1 22783326 BOLCSTKSNZROST-LJQCHSNASA-N 455.628 2.988 0 40 JFAB Cc1ccccc1-c1nn2c(=O)cc(N3CCN(S(=O)(=O)c4ccccc4)CC3)nc2s1 32996234 YMDXQRJITOTAEQ-UHFFFAOYSA-N 467.576 2.637 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@H](C)c3ccc(OC)c(OC)c3)C2)cc1 36107354 DOMDTBHKVDNODW-AEFFLSMTSA-N 462.568 2.991 0 40 JFAB COC(=O)c1ccc(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccccc32)cc1 44839662 IEQCKCVMPMZCIE-UHFFFAOYSA-N 457.486 2.831 0 40 JFAB COC(=O)[C@H]1NC(c2ccccc2)(c2ccccc2)[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]12 100584859 QLGNKQPVFSIVOY-VJBWXMMDSA-N 456.498 2.889 0 40 JFAB COC(=O)c1sc2ncn3nc(CC45C[C@H]6C[C@H](C4)CC(n4ncnn4)(C6)C5)nc3c2c1C 103154014 OJQGUBBRUXNNAA-CFYSCFQDSA-N 464.555 2.959 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 222505115 ZOOQMKCXIIDUBW-AWEZNQCLSA-N 472.394 2.923 0 40 JFAB Cc1ccc(CNC(=O)[C@@H](C)N(Cc2ccc(Cl)cc2)C(=O)CN(C)S(C)(=O)=O)cc1 222816917 QQFNPDKXHNQOIK-QGZVFWFLSA-N 466.003 2.573 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C 222926193 GPXDFNOKNGGERE-INIZCTEOSA-N 499.008 2.645 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 223433933 TTZKZCUREYIBBB-OAQYLSRUSA-N 496.029 2.976 0 40 JFAB COc1ccc(OCCNC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1 224386384 ZTZFLNPMBSJZHM-NRFANRHFSA-N 460.596 2.865 0 40 JFAB Cc1cc(O[C@@H](C)C(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)ccc1Cl 224491969 XMFFHFXIERMCOR-KRWDZBQOSA-N 482.986 2.632 0 40 JFAB COc1ccc(OCCNC(=O)CCc2cc(S(=O)(=O)N3CCCC3)ccc2OC)cc1 225157820 YBBIYQFGNDAADZ-UHFFFAOYSA-N 462.568 2.616 0 40 JFAB CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 225451068 IYFZFPJUQBWPPN-RBUKOAKNSA-N 485.606 2.596 0 40 JFAB CC[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)c1ccc(S(C)(=O)=O)cc1 225539877 VVGUMABBPYFCEO-UTKZUKDTSA-N 482.599 2.897 0 40 JFAB Cc1cccc(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 225686732 NEIZXBDRDPCGDT-FQEVSTJZSA-N 459.612 2.745 0 40 JFAB S=C(NCc1ccc2c(c1)OCO2)Nc1nc(N2CCCCC2)cc(N2CCOCC2)n1 226011969 BTJHHSBXIWEAEL-UHFFFAOYSA-N 456.572 2.519 0 40 JFAB COc1ccc2c(c1)[C@H]1OCC3(CCN(C(=O)CCN4C(=O)CCNC4=O)CC3)C[C@@H]1C(C)(C)O2 257273011 NEXBKWORURXKMH-WMZHIEFXSA-N 485.581 2.885 0 40 JFAB O=C(CN1CCC([C@H]2CCCCN2C(=O)c2ccccc2Cn2cncn2)CC1)N1CCCC1 257277236 NWZSTNQVZIHKFQ-XMMPIXPASA-N 464.614 2.656 0 40 JFAB COc1ccc(CN(C(=O)CN(c2ccc(F)c(F)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1 260761269 SYUFBRSLNLQDHA-MRXNPFEDSA-N 497.564 2.681 0 40 JFAB C[C@@H](NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(C(C)(C)C)cc2)C1)c1ccccc1 408654539 KARLKPKENWEVPY-YLJYHZDGSA-N 465.550 2.898 0 40 JFAB C[C@@H](C(=O)Nc1ccccc1C(=O)N1CCCCC1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 408704325 LZUXLCPZXFXKAL-KRWDZBQOSA-N 487.578 2.877 0 40 JFAB COc1ccc(-c2nnc(CN(C)C(=O)CN(C)S(=O)(=O)c3ccc(Cl)cc3)o2)cc1OC 408714647 UBCHWTUHDSFVRF-UHFFFAOYSA-N 494.957 2.686 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccsc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 408986773 PDQJRHCQZYEPDX-ACEGTKJHSA-N 470.572 2.877 0 40 JFAB COc1ccc([C@@H]2[C@H](NC(=O)c3ccc(F)cc3)C(=O)N/[N+]2=C\c2ccc(OC)c(OC)c2)cc1 409056042 QSUUVZAODSGVRN-RCJLJJIKSA-O 478.500 2.868 0 40 JFAB CCn1c(Cn2nnc(-c3ccccc3)n2)nnc1SCC(=O)Nc1ccc(OC)c(OC)c1 922121 YMHREORRQZVCFB-UHFFFAOYSA-N 480.554 2.748 0 40 JFAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)no1 1781121 WVVGMRLUTYTSLN-UHFFFAOYSA-N 490.563 2.821 0 40 JFAB COc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1OC 3285704 MRXNYKFWKSADDM-UHFFFAOYSA-N 474.491 2.571 0 40 JFAB Cc1ccc(C(=O)NCCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)cc1 8442138 SBKJPJAYJDAJOT-UHFFFAOYSA-N 478.622 2.537 0 40 JFAB C[C@@H](Sc1nnc(CN2CCCC2)n1-c1ccccc1)C(=O)Nc1cccc(S(N)(=O)=O)c1 8725801 RCUYELAOXRRGEO-MRXNPFEDSA-N 486.623 2.630 0 40 JFAB Cc1ccc(C)c(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c1 9125114 JUAHUQUJJPIHKO-UHFFFAOYSA-N 466.943 2.773 0 40 JFAB CC(C)C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)Nc1nccs1 9409993 WWVPEJMZYLIEHW-SFHVURJKSA-N 464.613 2.713 0 40 JFAB CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)CC(=O)Nc1cccc(Br)c1 9491249 DWEXGISTJQVDKT-UHFFFAOYSA-N 461.360 2.795 0 40 JFAB COc1ccc(-c2cc3ncn(CC(=O)N4CCN(C(=O)c5ccco5)CC4)c(=O)c3s2)cc1 9494393 TUDBLZCQNBJOSS-UHFFFAOYSA-N 478.530 2.711 0 40 JFAB Cc1nc(-c2cccc(NC(=O)Cn3cc(S(=O)(=O)N4CCCC4)ccc3=O)c2)cs1 9634757 MIZSKTWRNMOSEX-UHFFFAOYSA-N 458.565 2.703 0 40 JFAB COc1ccc(-n2nnc3c(N4CCN(C(=O)c5ccccc5SC)CC4)ncnc32)cc1 9850460 RGRFGQMCKBDGQS-UHFFFAOYSA-N 461.551 2.903 0 40 JFAB CCc1cnc2c(c1SCC(=O)N1CCC(Cc3ccccc3)CC1)c(=O)n(C)c(=O)n2C 10216575 FJUWYARYSUNTAW-UHFFFAOYSA-N 466.607 2.768 0 40 JFAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCCN3CCCCC3)Oc3ccccc32)cc1 10279169 YZRBBXAGCXTTFS-HSZRJFAPSA-N 457.596 2.944 0 40 JFAB COc1ccc(NC(C)=O)cc1NCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1OC 11620109 XBWJVMFQDYAHDF-UHFFFAOYSA-N 490.582 2.887 0 40 JFAB Cc1cc(Br)ccc1NS(=O)(=O)c1ccc(N2C(=O)CCS2(=O)=O)cc1 11906366 HTPVLTPDFSAIFV-UHFFFAOYSA-N 459.343 2.625 0 40 JFAB CN(C)CCCN(C(=O)c1ccc(S(=O)(=O)N(C)C)cc1)c1nc2cc3c(cc2s1)OCO3 12141002 GVOAVUAKMBALIB-UHFFFAOYSA-N 490.607 2.874 0 40 JFAB CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)c2nc3nccc(C)n3n2)sc2c1CC[C@@H](C)C2 12854979 DBBZOPHHFCUHRG-YPMHNXCESA-N 471.539 2.980 0 40 JFAB CC[C@@]1(c2ccc(OC)cc2)NC(=O)N(CC(=O)N(C)CC(=O)Nc2ccccc2Cl)C1=O 12978094 ZQDZGPSGXYSFRO-QHCPKHFHSA-N 472.929 2.603 0 40 JFAB CCN(CC)[C@H](CNC(=O)CCNC1=NS(=O)(=O)c2ccccc21)c1ccccc1Cl 12995676 FJDOTOWXJZAKCA-LJQANCHMSA-N 463.003 2.968 0 40 JFAB CCc1ccccc1Nc1nc(N)nc(CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)n1 13041139 KVGHHABJWKUULM-UHFFFAOYSA-N 467.599 2.575 0 40 JFAB CNC(=S)N1CCc2cc(OC)c(OC)cc2[C@H]1c1cc2cc3c(cc2[nH]c1=O)OCO3 13086056 HXKKBIUMVWVDPA-NRFANRHFSA-N 453.520 2.726 0 40 JFAB COCCN1C(=O)[C@H]2[C@H](C1=O)[C@H](C(=O)C(C)(C)C)N1c3ccc(Br)cc3C=C[C@H]21 13680862 PUVVJEGYMVFOQC-ZJPYXAASSA-N 461.356 2.896 0 40 JFAB Cc1c(-c2ccccc2)sc(NC(=O)C2CCN(S(C)(=O)=O)CC2)c1C(=O)N1CCOCC1 14112293 QRXFXAIWXFIYSA-UHFFFAOYSA-N 491.635 2.806 0 40 JFAB COc1ccc(NS(=O)(=O)c2cccc(NC(=O)c3cccc(-n4cnnn4)c3)c2)cc1 15565501 VXFWHESKHAYYIO-UHFFFAOYSA-N 450.480 2.724 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1ccc(CN2CCCCC2)cc1 15614101 VXQNRKWQFQJTTG-UHFFFAOYSA-N 471.623 2.932 0 40 JFAB CCOc1ccc(NC(=O)[C@]23CCC(=O)N2c2ccccc2S3)cc1S(=O)(=O)N(C)C 17580698 ZUVOUGVXCPBXIF-OAQYLSRUSA-N 461.565 2.903 0 40 JFAB C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)N[C@@H](c3ccccc3F)c3nccn3C)c2)C[C@@H](C)O1 18236734 BMVIJWGKSHZETB-YVHKJVDXSA-N 486.569 2.877 0 40 JFAB CC(C)c1ccc(N(CC(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)cc1 22330445 HIZAHASOOLLZOO-MRXNPFEDSA-N 452.598 2.857 0 40 JFAB COc1ccc(-c2ccc(N3CCC[C@@H](C(=O)N4CCN(C(=O)c5ccco5)CC4)C3)nn2)cc1 23142661 CRBRUQWTBJAKLZ-HXUWFJFHSA-N 475.549 2.946 0 40 JFAB CCCn1c(COC(=O)c2cn3c(C)cccc3n2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 23223036 DFBFRTYMRFVECI-UHFFFAOYSA-N 497.577 2.780 0 40 JFAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)N3CCN(Cc4ccccc4)CC3)CC2)cc1 24609398 MVMQQIMFUJVSJB-UHFFFAOYSA-N 455.624 2.881 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1 24610160 ZRJSOAKPZZJKQK-UHFFFAOYSA-N 494.541 2.810 0 40 JFAB CN(CC(=O)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1)C1C2CC3CC(C2)CC1C3 32810004 CQXWLKFKGXBOTE-UHFFFAOYSA-N 466.047 2.929 0 40 JFAB COc1cc(C(=O)N2Cc3cc4c(cc3C3(CCCC3)C2)OCCO4)ccc1OCC(N)=O 32889152 CPAZRBZRSDRZSZ-UHFFFAOYSA-N 452.507 2.798 0 40 JFAB CCOC(=O)C1=C(COC(=O)C23C[C@@H]4C[C@@H](CC(Br)(C4)C2)C3)NC(=O)N[C@H]1C 34863433 JLCDHDVTNDALNE-OHKYVSPTSA-N 455.349 2.782 0 40 JFAB CCCn1c(=O)c2sccc2n2c(CCC(=O)N3CCN(c4ccccc4)CC3)nnc12 35528697 UOJBRFCAMPUPBR-UHFFFAOYSA-N 450.568 2.797 0 40 JFAB Cc1nnc(SCC(=O)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)n1Cc1ccccc1 36383197 RZPUHSMYGZOWNS-UHFFFAOYSA-N 482.585 2.649 0 40 JFAB Cc1noc(C)c1CS(=O)(=O)N(CCc1cccc(F)c1)S(=O)(=O)Cc1c(C)noc1C 40153178 BIVQHSNIFBOVOS-UHFFFAOYSA-N 485.559 2.940 0 40 JFAB O=C(COc1ccccc1/C=c1\sc2nc(-c3ccncc3)nn2c1=O)Nc1ccc(F)cc1 47154896 GWHQMXWUTXWFIO-MOSHPQCFSA-N 473.489 2.917 0 40 JFAB CC(=O)Nc1ccc(NC(=O)Cn2c(=O)n(-c3ccccc3F)c(=O)c3sccc32)cc1 57490606 XKMCNTYQPAIZMS-UHFFFAOYSA-N 452.467 2.950 0 40 JFAB CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NCCO[C@H]3CCCC[C@@H]3C)CC2)o1 57993821 NJYBUGOGVXOFQA-WMZOPIPTSA-N 470.588 2.569 0 40 JFAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)[C@H](C)OC[C@@H]3CCCCO3)CC2)c1C 58157658 NQISNMABBJGYHO-SFTDATJTSA-N 452.617 2.727 0 40 JFAB CC(C)C(=O)NC[C@@H]1CCCN(C(=O)C2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)C1 58215448 IOSYQAXRDXAXRI-AUFJSOOLSA-N 461.628 2.710 0 40 JFAB CC[C@@H](C(=O)Nc1cc(C)on1)N([C@@H]1CCc2nnc(C)n2C1)[C@H](CC)C(=O)Nc1cc(C)on1 62621137 CFZHJZFTJOQTIU-KURKYZTESA-N 484.561 2.631 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3ccccc3OC)CC2)NC(=O)N[C@@H]1c1ccc(F)c(F)c1 67286041 FSVGNNNMPGGGQS-HSZRJFAPSA-N 486.519 2.967 0 40 JFAB COC(=O)c1nc(NC(=O)C[C@H]2NC(=O)c3ccccc3NC2=O)sc1CCc1ccccc1 72326313 SFGHNJSMCRZZAR-QGZVFWFLSA-N 478.530 2.794 0 40 JFAB biogenic COc1cc(-c2c3cnn(C(C)C)c3nc3c2sc(=O)n3CC(N)=O)cc(OC)c1OC 85412784 ILRZIXRBRWSOMA-UHFFFAOYSA-N 457.512 2.567 0 40 JFAB C[C@@]1(c2cccc(Br)c2)NC(=O)N(CC(=O)Nc2cccc(N3CCCC3=O)c2)C1=O 89914333 NJVJZHYRHMVSHJ-QFIPXVFZSA-N 485.338 2.982 0 40 JFAB COc1cc(/C=C2/N=C(c3cc(C)cc(C)c3)OC2=O)ccc1OCC(=O)N1CCOCC1 96634978 VIURYEBQSPTQCM-DEDYPNTBSA-N 450.491 2.894 0 40 JFAB CC(C)[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)CC1)C(=O)O 100774897 CFHPYBICEFNNRW-MHORFTMASA-N 455.596 2.684 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 222370773 WVKBNFKSGLARAI-INIZCTEOSA-N 482.002 2.586 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1N1C(=O)CCC1=O 222974071 AAEVWEZGXAXQCU-UHFFFAOYSA-N 497.495 2.878 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 222981085 JUVCDEJYHBLGOR-OAQYLSRUSA-N 459.612 2.931 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 223088317 DLEDWVVRKFGIDL-FQEVSTJZSA-N 467.538 2.593 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)N1CCN(c2ccccc2F)CC1 223303906 ZIEJGHHPOMPUEM-UHFFFAOYSA-N 475.586 2.900 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1F)S(C)(=O)=O 223860061 OKLATCQJVHFBTD-MRXNPFEDSA-N 467.538 2.674 0 40 JFAB O=C(Nc1nnc(S(=O)(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)s1)c1ccccc1 224142746 AIPHSNLJKNSOST-HNNXBMFYSA-N 487.563 2.500 0 40 JFAB COc1ccc(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)c(Cl)c1Cl 224215971 JFCCFLZYIACXDV-UHFFFAOYSA-N 483.395 2.610 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCCCN1CCCCCC1 225725614 BWMZOMDYVABBHG-UHFFFAOYSA-N 451.633 2.795 0 40 JFAB CN(C)CCOc1ccc(NC(=O)C(C)(C)NS(=O)(=O)Cc2cc(F)ccc2Cl)cn1 225923941 YDSDNWCOXIZIAL-UHFFFAOYSA-N 472.970 2.651 0 40 JFAB NC(=O)c1ccc2c(ccn2[C@@H]2CN(C(=O)CCc3nc4ccc(Cl)cc4[nH]3)C[C@H]2O)c1 257328808 XHEZZQXURPDUTE-WOJBJXKFSA-N 451.914 2.647 0 40 JFAB COc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1 260865974 CYOKWRATCIVYEE-HXUWFJFHSA-N 489.638 2.959 0 40 JFAB O=C(c1nc(-c2ccnn2-c2ccccc2)n2ccncc12)N1CCN(c2ccncc2)CC1 306123645 ASXQEIWKJZYCKR-UHFFFAOYSA-N 450.506 2.939 0 40 JFAB CCOc1ccc(N([C@H](C)C(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)S(C)(=O)=O)cc1 408614696 GNABFRYCSULBGA-CQSZACIVSA-N 480.539 2.682 0 40 JFAB C[C@@]12C[C@@H](c3ccccc3O1)[C@H](C(N)=O)C(=O)N2CCCc1nc(Cc2cccs2)no1 524733090 SSAXVQAXVNYWEW-YBVWCTEOSA-N 452.536 2.881 0 40 JFAB CS(=O)(=O)NC[C@H]1CCC[C@H]1NC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1c1cccs1 1633669464 IXFISDPWEDLUGV-XRXFAXGQSA-N 461.653 2.798 0 40 JFAB COc1ccc(S(=O)(=O)N(Cc2cc3c(C)cc(C)cc3[nH]c2=O)C[C@@H]2COCCO2)cc1 1335295 HWPZEHGJFXNBFU-HXUWFJFHSA-N 472.563 2.760 0 40 JFAB Cc1ccc(-c2nn3c(-c4ccncc4)nnc3c3ccccc23)cc1S(=O)(=O)NCCO 2351240 HSELTZPIGOWLGC-UHFFFAOYSA-N 460.519 2.586 0 40 JFAB CCOC(=O)CN(C(=O)CSc1nnc(-c2ccncc2)n1CCCN(C)C)c1ccccc1 4411514 DWXUGYPLMNEURH-UHFFFAOYSA-N 482.610 2.980 0 40 JFAB CSCC[C@H](NC(=O)COc1ccccc1)C(=O)OCC(=O)Nc1ccc2c(c1)CCC2 8876900 YRXGBUIYTSXBDK-NRFANRHFSA-N 456.564 2.974 0 40 JFAB COCCN(C(=O)CCC(=O)Nc1ccccn1)[C@@H](C(=O)NC(C)(C)C)c1ccc(OC)cc1 8994881 FGWIERJARNVZAN-HSZRJFAPSA-N 470.570 2.940 0 40 JFAB CCOc1ccc([C@@H]2CCCN2C(=O)CNS(=O)(=O)c2ccc(N3CCCC3=O)cc2)cc1 9415205 VRAXHEXTMKWGPL-QFIPXVFZSA-N 471.579 2.854 0 40 JFAB CC(C)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 9418449 UQQFMOAYKIMGCR-GGAORHGYSA-N 471.623 2.587 0 40 JFAB COc1ccc([C@H](CNC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)N2CCCC2)cc1 9764916 HTITUAWFEZBBDY-QHCPKHFHSA-N 487.622 2.591 0 40 JFAB COc1ccc(/C=C/C(=O)NCc2nnc(SCC(=O)Nc3ccccc3)n2C)cc1OC 10041260 CGYQYDZBTNCOQL-ZRDIBKRKSA-N 467.551 2.893 0 40 JFAB Cc1cc(C)cc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(CCN3CCCCC3)c(=O)n2C)c1 10105078 PNYZZQOYUXQIEP-LJQANCHMSA-N 450.587 2.787 0 40 JFAB NS(=O)(=O)Cc1ccc(CNC(=O)c2cccc(OCc3cn4ccccc4n3)c2)cc1 10163940 PWQBXDLZWYBHSG-UHFFFAOYSA-N 450.520 2.632 0 40 JFAB COc1ccc(S(=O)(=O)NCCCN2C[C@@H](C)C[C@@H](C)C2)cc1I 10544064 YQGVKKZVLZZPGH-OKILXGFUSA-N 466.385 2.946 0 40 JFAB COC(=O)c1ccccc1NC(=O)CN1CCCN(Cc2ccccc2Cl)S1(=O)=O 12415417 ZWUJUDVZAHNPQT-UHFFFAOYSA-N 451.932 2.518 0 40 JFAB COCC(=O)N1CC[C@@H](CC(=O)O)[C@@H](CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)C1 12481580 LXABZWUMIIOSCX-ROUUACIJSA-N 471.520 2.803 0 40 JFAB biogenic,in-vitro O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1 12536012 CJZIQKZFSGOMBE-UHFFFAOYSA-N 485.587 2.634 0 40 JFAB C[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)NCc2ccc(OCC(F)(F)F)cc2)C1=O 12771039 AOLQJSUOSMUAMT-HXUWFJFHSA-N 453.392 2.850 0 40 JFAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)O[C@H](C)C(=O)Nc1cc(C)on1 12782126 ZKTQVQFUBWWQIY-OAHLLOKOSA-N 485.518 2.927 0 40 JFAB CCCCn1c(N)c(N(CC(C)C)C(=O)CSCC(=O)Nc2cccc(C)c2)c(=O)[nH]c1=O 12916756 LFXPPINFXKMFSV-UHFFFAOYSA-N 475.615 2.588 0 40 JFAB O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)Nc1cc(C(F)(F)F)ccc1Cl 12917768 RLZKWRCUBQVLCZ-UHFFFAOYSA-N 463.865 2.944 0 40 JFAB CCN(CC(=O)Nc1c(F)cccc1F)C(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 13007112 PQRHVSWTPFGQSR-CQSZACIVSA-N 459.449 2.576 0 40 JFAB CCOC(=O)C1=C(COC(=O)c2ccccc2OCC(=O)Nc2ccccc2F)NC(=O)N[C@H]1CC 13068835 YHWCFQNNMLCKND-KRWDZBQOSA-N 499.495 2.909 0 40 JFAB Cc1ccc(NC(=O)CCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1S(=O)(=O)N1CCCCCC1 13075406 ZMBSAFWBGINAJL-PMACEKPBSA-N 473.595 2.840 0 40 JFAB CC(C)[C@H](C(=O)NC1CCCC1)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccccc1 13151057 OKUFGBZSOSYELA-JOCHJYFZSA-N 461.584 2.670 0 40 JFAB COCCn1nnnc1[C@H](c1ccccc1F)N1CCN(c2nc3ccccc3s2)CC1 13504292 ONMCGAPKZVIVDM-FQEVSTJZSA-N 453.547 2.980 0 40 JFAB CC(C)[C@H](NC(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)C(=O)Nc1nccs1 13691799 WTZGQFHAUJZONH-SFHVURJKSA-N 454.556 2.755 0 40 JFAB COc1ccc2[nH]cc(CCNC(=O)C3CCN(S(=O)(=O)c4ccc(NC(C)=O)cc4)CC3)c2c1 13691872 VQGARNNOMHDUIX-UHFFFAOYSA-N 498.605 2.895 0 40 JFAB O=C1[C@@H]2[C@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1c1cccc(Br)c1 13811642 PTZRFZNTGHBZIJ-QSNWEANLSA-N 452.308 2.880 0 40 JFAB COc1cc2nc(CN3CCOCC3)n([C@H](C)C(=O)Nc3ccc4c(c3)CCC4)c(=O)c2cc1OC 14067438 RTCYKTCWLFJFMV-QGZVFWFLSA-N 492.576 2.934 0 40 JFAB CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)C(=O)OCC(=O)NCc1ccc(C)cc1 16044937 VZLOJBAPFFKBMD-HXUWFJFHSA-N 478.636 2.871 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](CN3CCOCC3)c3ccccc3)CC2)cc1 16831019 WZANZTGHJWTAAZ-XMMPIXPASA-N 471.623 2.585 0 40 JFAB COc1ccc(-n2nc(C(=O)N3CCCCC3)/c(=N/S(=O)(=O)c3ccc(F)cc3)s2)cc1 16957250 FMGOCSSHHSTWBW-GFMRDNFCSA-N 476.555 2.997 0 40 JFAB Cc1[nH]c2ccc(N3CCOCC3)cc2c(=O)c1CN1CCN(Cc2ccc3c(c2)OCO3)CC1 19793578 ICXOLVZRSYHEMI-UHFFFAOYSA-N 476.577 2.720 0 40 JFAB COc1ccccc1[C@H](CNC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCCC1 22679546 VSTZHCQYFLJGQQ-RXVVDRJESA-N 465.550 2.773 0 40 JFAB CN(C)S(=O)(=O)c1ccc(NC(=O)CN2CCN(Cc3csc(-c4ccccc4)n3)CC2)cc1 23079736 REVPLKBLRVOCMQ-UHFFFAOYSA-N 499.662 2.817 0 40 JFAB O=C(CSc1nnnn1-c1ccc(Cl)cc1)NCc1ccccc1CN1CCOCC1 24831906 MJKGNQLEVMQDJV-UHFFFAOYSA-N 458.975 2.556 0 40 JFAB CCOC(=O)[C@@H](c1ccc(Cl)cc1)N1CCN(C(=O)CCc2c(C)nc3ncnn3c2C)CC1 32848128 XUYYAYVZAFAJJH-JOCHJYFZSA-N 484.988 2.776 0 40 JFAB CCn1ccc(/C=c2/sc3n(c2=O)[C@H]2c4ccccc4O[C@@](C)(N=3)[C@@H]2C(=O)Nc2ccccc2C)n1 35678522 QWCQXKFCBOZEKJ-DWDCJTCESA-N 499.596 2.850 0 40 JFAB COc1ccc(CCN2C[C@H](C(=O)NCCCN(C)Cc3ccccc3)CC2=O)cc1OC 36717823 YESNFLHOLVIHBI-JOCHJYFZSA-N 453.583 2.733 0 40 JFAB Cc1c(NC(=O)[C@H]2CCN(S(C)(=O)=O)c3cc(Cl)ccc3O2)c(=O)n(-c2ccccc2)n1C 38850208 DDVLTPOBEIVWDP-LJQANCHMSA-N 490.969 2.694 0 40 JFAB O=C(NCc1ccccc1Cn1ccnc1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 40023596 ZNPCTWBGCPUQDT-FQEVSTJZSA-N 456.543 2.788 0 40 JFAB C[C@@]12CCC(=O)N1c1ccccc1C(=O)N2CCCC(=O)NCc1ccc(CN2CCOCC2)cc1 40073800 ANBVBPRNEYAWBU-NDEPHWFRSA-N 490.604 2.914 0 40 JFAB CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)[C@H]1C[C@H](O)CN1C(=O)Cc1ccccc1F 40116027 QRNUDFVTFMKLCR-RBBKRZOGSA-N 470.541 2.701 0 40 JFAB NS(=O)(=O)c1ccc(CCNC(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)NC2CCCCC2)cc1 40556268 RHLFDKGPYRRIHE-NYVOZVTQSA-N 476.643 2.668 0 40 JFAB CCOC(=O)CNC(=O)C1CCN(c2nc3c(-c4cccc(C)c4)csc3c(=O)[nH]2)CC1 49421395 CBMWEYKLUOONBF-UHFFFAOYSA-N 454.552 2.856 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC 59418406 LNSQABISFXCVDO-QCHPHUCNSA-N 494.569 2.824 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3cccc(OC)c3)CC2)NC(=O)N[C@@H]1c1ccc(F)c(F)c1 67286046 VABWHUHJFIFFAK-HSZRJFAPSA-N 486.519 2.967 0 40 JFAB CSCC[C@H](C(=O)O[C@@H](C)C(=O)c1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C1=O 101220456 IPHORCMKDDWGJP-HXONOZGKSA-N 453.560 2.976 0 40 JFAB CCc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4cc(Cl)c(OC)cc4OC)[C@H]3C2=O)cc1 101270433 RSGAKJJKFFSUAD-VQTJNVASSA-N 471.901 2.852 0 40 JFAB COc1ccc(N2C(=O)[C@@H]3N=NN(Cc4nc(-c5cccc(Cl)c5)no4)[C@H]3C2=O)cc1OC 101277546 KSPUHRDBKBCIPK-QZTJIDSGSA-N 468.857 2.901 0 40 JFAB Cc1n[nH]c(SCCNC(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2C)n1 222803905 XDTQMADJDKBMQM-UHFFFAOYSA-N 479.559 2.649 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O 222949872 GJALDTKWYUJWGK-FQEVSTJZSA-N 489.594 2.515 0 40 JFAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(C)(=O)=O 223114284 AOEIQEOHBOTJRI-OAQYLSRUSA-N 480.030 2.698 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NC12CC3CC(CC(C3)C1)C2 223290420 AWIASQPEZYHJLI-UHFFFAOYSA-N 462.612 2.734 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 223528349 RJBYJLJAAOYYCE-HNNXBMFYSA-N 469.966 2.799 0 40 JFAB CC(C)(C)c1ccc(OCCNC(=O)c2ccc(CS(=O)(=O)N3CCOCC3)cc2)cc1 223650321 NTKQEKJJUBXKBA-UHFFFAOYSA-N 460.596 2.955 0 40 JFAB C[C@H](NC(=O)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1)c1ccc(S(C)(=O)=O)cc1 223866072 XFTFGIOOXGGBOO-INIZCTEOSA-N 482.599 2.648 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 224152681 BOZUBQMSXLOMHT-JOCHJYFZSA-N 475.611 2.713 0 40 JFAB COc1ccc(-c2noc(CN(C)C(=O)C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)n2)cc1 225493417 CJULGWLBIOFPFN-UHFFFAOYSA-N 488.541 2.944 0 40 JFAB CCOc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1 225581587 QPUZOAZZAZRRBU-SFHVURJKSA-N 493.601 2.932 0 40 JFAB COC(=O)C1=C(NCCc2ccc(OC)c(OC)c2)C[C@](C)(O)[C@H](C(=O)OC)[C@@H]1c1ccccc1 226433344 CHCBNBXOVYBRHA-SHQBLQIYSA-N 483.561 2.991 0 40 JFAB COc1ccccc1CCN1C(=O)[C@H](CCC(=O)NC[C@H]2CCCN3CCCC[C@@H]23)N=C1O 252572228 YZUWTDHXIVMNAW-HKBOAZHASA-N 456.587 2.523 0 40 JFAB COc1ccc(CCNC(=O)[C@H]2CN(C)C[C@H]2c2cccc(CNCc3cnc(OC)nc3)c2)cc1 257281199 OOBWVFAUAQIALA-UIOOFZCWSA-N 489.620 2.788 0 40 JFAB CC(=O)N1CCN(CC(=O)Nc2ccc3c(c2)OCCO3)C[C@H](Cc2cncc3ccccc23)C1 257285723 PIMLETYNQNCYQW-FQEVSTJZSA-N 474.561 2.968 0 40 JFAB COC(=O)c1cc(NC(=O)CCCN(c2ccc(F)cc2)S(C)(=O)=O)cc(C(=O)OC)c1 408702848 IBLXSDQTPOGCCY-UHFFFAOYSA-N 466.487 2.584 0 40 JFAB CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(Br)ccc2OCC(=O)O)C1=O 409020306 NTTJSUDJOJGTKC-PBJWJZLWSA-N 458.286 2.900 0 40 JFAB O=C(CN1CCC2(CCCCc3ccccc3OCCNC2=O)CC1)NC[C@@H]1CCCCO1 643558058 AWEXZFBOFPFYLX-QFIPXVFZSA-N 457.615 2.676 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OC)c(=O)n2[C@H]1c1ccccc1OC 1187711 NIYVMROROSQKHJ-PZHBDVNGSA-N 494.569 2.824 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)Nc3ccc(F)cc3F)CC2)cc1 2649037 NMRANPZRUFMNCZ-UHFFFAOYSA-N 451.495 2.525 0 40 JFAB O=c1c(NS(=O)(=O)Cc2ccccc2)ccc2n1C[C@H]1C[C@@H]2CN(S(=O)(=O)c2ccccc2)C1 3841453 QRULNPCAMDCDOC-VQTJNVASSA-N 499.614 2.598 0 40 JFAB biogenic,in-vitro Cc1ccc(Cn2nnc3c(=O)[nH]c([C@H]4CCCN(S(=O)(=O)Cc5ccccc5)C4)nc32)cc1 6161864 RXAHGMXKTMLQJJ-FQEVSTJZSA-N 478.578 2.581 0 40 JFAB CCn1c(CSc2nnc3n2CCCCC3)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 8720001 WUJFACHFISLEPP-UHFFFAOYSA-N 476.628 2.687 0 40 JFAB CC[C@@H](C)[C@H](NC(=O)C1CCN(C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)CC1)C(=O)O 8917992 KUXTWQJTGJXYNM-NJAFHUGGSA-N 455.596 2.780 0 40 JFAB biogenic C[C@@H](C(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1)n1cnc2c1c(=O)n(C)c(=O)n2C 9156630 YKQOHFASKWYRAK-GUYCJALGSA-N 480.912 2.619 0 40 JFAB CCOC(=O)N1CCN(C(=O)CN2c3ccc(CC)cc3-c3ccccc3S2(=O)=O)CC1 9250439 LUCXJOCPSSASRQ-UHFFFAOYSA-N 457.552 2.725 0 40 JFAB Cc1ccc(C(=O)O[C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2OC(=O)c2ccc(C)cc2)cc1 9287071 HROJPEKGVMUTLC-DCLXLUIPSA-N 464.474 2.789 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc4c(c3)NC(=O)[C@@H](C)S4)CC2)c(C)c1 9377323 BXBBJLBWRXPWQX-MRXNPFEDSA-N 459.593 2.883 0 40 JFAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)N2C(=O)c3cccc(N)c3C2=O)cc1 9507904 LTPKXFOHVXUMLH-UHFFFAOYSA-N 465.487 2.539 0 40 JFAB CC(C)[C@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)OCC(=O)N1c2ccccc2NC(=O)C1(C)C 9634999 GTDGVTQWDFCRLU-FRFYRWIFSA-N 499.589 2.908 0 40 JFAB CN(C)S(=O)(=O)c1ccc(C(=O)NCCN2C(=O)S/C(=C\c3ccc(F)cc3)C2=O)cc1 9662509 FKVJXZGCGFGVCJ-AQTBWJFISA-N 477.539 2.542 0 40 JFAB COC[C@@H](C)NC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Br)cc1 10119471 ZGVDGXUCYUDXNN-CYBMUJFWSA-N 453.358 2.965 0 40 JFAB COCCNC(=O)CSc1ccccc1C(=O)O[C@@H](C(=O)NC1CC1)c1ccc(F)cc1 12240622 MFPHHBNKCYIAME-OAQYLSRUSA-N 460.527 2.857 0 40 JFAB COc1ccc(CNC(=O)[C@H](c2ccco2)N(CCCO)C(=O)[C@H]2COc3ccccc3O2)cc1 12472230 JIKOQGNHPOEKPD-RPWUZVMVSA-N 480.517 2.697 0 40 JFAB CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1 12866061 YOZVYYDLDDYBLR-QMMLZNLJSA-N 489.613 2.977 0 40 JFAB biogenic CCN(C(=O)CSc1nc2cc(Cl)ccc2c(=O)n1CC(C)C)[C@H]1CCS(=O)(=O)C1 12913437 UFVVZCSDJIJHEP-HNNXBMFYSA-N 472.032 2.834 0 40 JFAB C[C@@H](CC(=O)OCC(=O)NCCNC(=O)COC(=O)C[C@@H](C)c1ccccc1)c1ccccc1 12920132 SQRRGRHWEJJUIF-BGYRXZFFSA-N 468.550 2.693 0 40 JFAB COc1cccc(NC(=O)N2CCC(NC(=O)[C@H](Cc3ccccc3F)NC(C)=O)CC2)c1 13085185 WKZFDCDZKNCFRB-QFIPXVFZSA-N 456.518 2.694 0 40 JFAB Cc1ccc(NC(=O)CN2C[C@H](C(=O)N3CCOCC3)Oc3ccccc32)c(Br)c1 15048917 ITMLOLXOISZOCU-HXUWFJFHSA-N 474.355 2.822 0 40 JFAB CCCS(=O)(=O)N1CCCc2ccc(NS(=O)(=O)c3cc(OC)ccc3OC)cc21 15781353 XMOJDBYFXQKHJW-UHFFFAOYSA-N 454.570 2.997 0 40 JFAB CCOC(=O)c1sc(NC(=O)CSc2nc(=O)n3cccc(C)c3n2)c(C(=O)OCC)c1C 16689565 BHQVLUKIEPFCJX-UHFFFAOYSA-N 490.563 2.852 0 40 JFAB CCOC(=O)N1CCN(C(=O)CN(c2ccccc2OCC)S(=O)(=O)c2ccc(C)cc2)CC1 16693455 OUIHCVKOFVHTAV-UHFFFAOYSA-N 489.594 2.890 0 40 JFAB C[C@@H](Sc1nc2ccccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1)C(=O)NC(C)(C)C 16828574 QWBDCVUTQFXWFC-OAHLLOKOSA-N 488.635 2.682 0 40 JFAB C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)N[C@@H](c3ccccc3)c3nccn3C)c2)C[C@@H](C)O1 18233582 UXFZIESTVACBHO-HMFYCAOWSA-N 468.579 2.737 0 40 JFAB O=C1[C@@H]2[C@@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1c1ccc(F)cc1 20518150 WUVJXONIDKVXES-CQAGSAPUSA-N 475.451 2.838 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN([C@@H](C)c3nc(N4CCOCC4)c4ccccc4n3)CC2)cc1 22053303 LSMWDMUAPAKZCA-FQEVSTJZSA-N 481.622 2.842 0 40 JFAB COc1ccccc1[C@@H](CNC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1)N1CCCC1 24550350 ZHSIKAQPGCWJJE-FXAWDEMLSA-N 451.523 2.730 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)Oc2ccccc2C(=O)OCCN2C(=O)NC(C)(C)C2=O)c1 28184696 NDUSWUHUDBEIJH-UHFFFAOYSA-N 460.508 2.558 0 40 JFAB O=C(Cn1c(=O)nc(-c2ccccc2)c2nc(N3CCOCC3)sc21)N1CCc2ccccc21 32615656 IGLUOHFEOPWNNE-UHFFFAOYSA-N 473.558 2.946 0 40 JFAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N2CCN(Cc3ccccc3)CC2)cc1C 39986258 QNWSJHDZFOEHIQ-UHFFFAOYSA-N 459.612 2.749 0 40 JFAB CCc1ccc([C@H]2NC(=O)NC(CN3CCN(c4ccc(F)cc4)CC3)=C2C(=O)OC)cc1 57415252 CLPANWBDKAZFQB-HSZRJFAPSA-N 452.530 2.991 0 40 JFAB COc1ccc(CNC(=O)Cn2c(=O)n(-c3ccc(F)c(C)c3)c(=O)c3sccc32)cc1 57494553 AEMPQAOOPLHKPK-UHFFFAOYSA-N 453.495 2.986 0 40 JFAB CC(=O)Nc1ccc2c(CN(C)CC(=O)N3c4ccccc4NC(=O)C[C@H]3C)cc(=O)oc2c1 57878626 YROWDSDDZLYLFS-OAHLLOKOSA-N 462.506 2.947 0 40 JFAB CCOC(=O)N1CCCN(C(=O)[C@H](CCSC)NC(=O)c2ccccc2Br)CC1 62591951 CHEVJHIZSKFBON-KRWDZBQOSA-N 486.432 2.991 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3ccccc3F)CC2)NC(=O)N[C@@H]1c1ccccc1OC 67287548 NXRLOUZUQJSHMM-HSZRJFAPSA-N 468.529 2.828 0 40 JFAB O=C1[C@H]2[C@@H]3C=C[C@@H]([C@H]2C(=O)N1Cc1ccccc1)[C@H]1[C@H]2C(=O)N(Cc4ccccc4)C(=O)[C@@H]2[C@H]31 100564973 WKAQMCNXOCFNKJ-JPVWBJHGSA-N 452.510 2.651 0 40 JFAB O=C(O)CCCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@@H](c2ccc(F)cc2)c2sc(=O)[nH]c2S[C@@H]31 100902104 PTVVBLNROMZEGB-RYCULTNHSA-N 488.562 2.914 0 40 JFAB Cc1n[nH]c(SCCNC(=O)CCc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2)n1 222856677 IKLZKLTWQGDFEV-INIZCTEOSA-N 473.624 2.994 0 40 JFAB CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 222911612 JTRNHRVZDYEWFJ-HXUWFJFHSA-N 459.612 2.747 0 40 JFAB CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 223538242 FODCYDHEUDDNLN-FQEVSTJZSA-N 489.638 2.837 0 40 JFAB Cc1ccc(C(=O)NCc2cccc(CN3CCOCC3)c2)cc1S(=O)(=O)N1CCCCC1 224725262 BCCZHAHWIBYRKL-UHFFFAOYSA-N 471.623 2.932 0 40 JFAB CS(=O)(=O)N(CC(=O)NCc1ccc(CN2CCCC2=O)cc1)Cc1ccccc1Cl 225500545 BGEYETBCBXJALO-UHFFFAOYSA-N 463.987 2.540 0 40 JFAB C[C@@H]1CCCN([C@H](c2cc3cc4c(cc3nc2O)OCCO4)c2nnnn2C[C@H]2CCCO2)C1 253499993 MBAZTGAUPXLYDG-ZDPZECHZSA-N 466.542 2.698 0 40 JFAB COc1ccc(NC(C)=O)cc1CNC(=O)CN1C[C@H]2CC[C@H](Cc3ccnc(C)n3)[C@H]2C1 257260428 LCUJUSSKDKLUMT-DNVFCKCGSA-N 451.571 2.569 0 40 JFAB Cn1c(=O)c2ccc(C3CCN(C(=O)[C@H](N)c4ccccc4)CC3)nc2n(Cc2ccccc2)c1=O 257329847 XLTMGKGXGASUIZ-XMMPIXPASA-N 483.572 2.550 0 40 JFAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 261123319 ZOAOBMPJYFIUHK-MSOLQXFVSA-N 493.601 2.932 0 40 JFAB COC(=O)c1c(NC(=O)[C@H](C)N(c2ccc(C)c(C)c2)S(C)(=O)=O)sc2c1CCN(C)C2 408604000 GRHPYZPSAXWKDP-HNNXBMFYSA-N 479.624 2.933 0 40 JFAB O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1)NCCCN1CCOCC1 408622552 RARZABSRZNUXCY-UHFFFAOYSA-N 458.024 2.502 0 40 JFAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCOCC2)Cc2ccccc2Cl)cc1 408624912 ULDPXPRHJNRZBL-UHFFFAOYSA-N 480.030 2.678 0 40 JFAB COc1ccccc1C(=O)NN1C[C@H](C(=O)OCC(=O)Nc2ccc(Cl)c(Cl)c2)CC1=O 408664556 ZVFHSNMLLNOJGS-GFCCVEGCSA-N 480.304 2.677 0 40 JFAB COc1ccc(OC)c(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc2)c1 408670800 XGJDNSFNIPKVOZ-KDURUIRLSA-N 464.474 2.955 0 40 JFAB CC(=O)N1CCN(CC2(O)CCN(c3cccc(C)c3)CC2)C[C@@](O)(COc2ccc(F)c(C)c2)C1 585281969 DKIJQHISTGCZJR-NDEPHWFRSA-N 499.627 2.748 0 40 JFAB COc1cc(C(=O)N2CCC3(CCCCn4cc(nn4)COCCNC3=O)CC2)c2ccccc2n1 643563990 RYLRAYUBSZAAKK-UHFFFAOYSA-N 492.580 2.574 0 40 JFAB CCN(CC)c1ccc(NC(=O)Cn2nnc(-c3ccc(CN4CCOCC4)cc3)n2)c(C)c1 907943 BEYUZKNADFALSO-UHFFFAOYSA-N 463.586 2.966 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)NCc3ccco3)n2CC)cc1 920675 RZWZUITVAUFSML-UHFFFAOYSA-N 477.612 2.997 0 40 JFAB NC(=O)C1CCN(C(=O)CN(Cc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)CC1 1106891 YOCMFWFAWRYWGK-UHFFFAOYSA-N 484.405 2.908 0 40 JFAB COc1ccc(Cc2nnc(SCC(=O)Nc3ccc(N4CCOCC4)cc3)n2C)cc1 6444338 RUDQUJODJOZYGL-UHFFFAOYSA-N 453.568 2.982 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1)c1cc2c(s1)CCCCC2 8719519 YIKKZBFCTDEPTC-MRXNPFEDSA-N 468.622 2.735 0 40 JFAB C[C@@H]1Oc2c(C(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)OCCCO5)CC3)cccc2[C@@H]1C 9414204 UJKCKERQJJJJLP-SJORKVTESA-N 472.563 2.879 0 40 JFAB Cc1cc(C)cc(OCC(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c1 9438634 HQXLZLYCOUOHNI-UHFFFAOYSA-N 496.969 2.538 0 40 JFAB CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1OCC(=O)Nc1ccc2c(c1)OCCO2 9761826 DJWACLOYPZVPSP-UHFFFAOYSA-N 465.462 2.506 0 40 JFAB O=C(CNS(=O)(=O)c1ccc2c(c1)OCCCO2)N[C@H]1CCSc2ccc(F)cc21 9780982 PSMZANKJJBKQPE-INIZCTEOSA-N 452.529 2.619 0 40 JFAB Cc1cc(C(=O)COC(=O)[C@H](C)NC2=NS(=O)(=O)c3ccccc32)c(C)n1Cc1ccco1 9988091 MOINZRCPNAZLGB-HNNXBMFYSA-N 469.519 2.599 0 40 JFAB O=C(CSc1nnnn1CCc1cccs1)NCC(=O)Nc1ccccc1Br 10858762 YMIKZGQNZGQRFM-UHFFFAOYSA-N 481.401 2.587 0 40 JFAB Cc1cc(Br)ccc1NS(=O)(=O)c1cc(N2C(=O)CCS2(=O)=O)ccc1C 11906385 UAGIDOPBDOZJCP-UHFFFAOYSA-N 473.370 2.933 0 40 JFAB COc1cccc(C(N)=O)c1OCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 12544002 YYBVTLBBWHIFJT-UHFFFAOYSA-N 453.417 2.667 0 40 JFAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@@H](C(=O)Nc2cccc3cn[nH]c23)C(C)C)c1 12901683 HCFIAPUWQXOGTN-HXUWFJFHSA-N 471.583 2.987 0 40 JFAB CCCc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3cc(OC)cc(OC)c3)CC2)cc1 13038623 XNBVFPPNUIFYJO-UHFFFAOYSA-N 461.584 2.601 0 40 JFAB CCCCn1c(N)c(N(C(=O)CSc2ncnc3sccc23)C2CCCC2)c(=O)[nH]c1=O 13120118 DLEUADRKVCUYJO-UHFFFAOYSA-N 474.612 2.992 0 40 JFAB Cc1cc(-n2c(C)cc(C(=O)CN3C(=O)N[C@@](C)(c4ccc5c(c4)OCO5)C3=O)c2C)no1 13163386 UNGZPMNMXREAPZ-QHCPKHFHSA-N 450.451 2.769 0 40 JFAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)OCc3cc(=O)n4ccsc4n3)c2)C1 14200129 XXJMNSVDAKKQPO-HUUCEWRRSA-N 461.565 2.780 0 40 JFAB O=C(CNC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)Nc1ccccc1Br 15478792 QRZBNJFIAPDRQF-UHFFFAOYSA-N 466.357 2.602 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc2)cc1 15943335 YRXVGKWHBWMFIO-KDURUIRLSA-N 493.651 2.921 0 40 JFAB C[C@H](Sc1nc2ccccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1)C(=O)NC(C)(C)C 16828575 QWBDCVUTQFXWFC-HNNXBMFYSA-N 488.635 2.682 0 40 JFAB C[C@H](OC(=O)C1CCN(C(=O)Nc2ccccc2)CC1)C(=O)N1CC(=O)Nc2ccccc21 16970656 NKUHEELNWXPFNV-INIZCTEOSA-N 450.495 2.848 0 40 JFAB O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21)Nc1cccc(Cl)c1 17150005 QTGRPYXYOPFGGR-UHFFFAOYSA-N 464.865 2.627 0 40 JFAB COc1ccc(Cn2nnnc2[C@H](c2cc3c(C)ccc(C)c3[nH]c2=O)N2CCOCC2)cc1 20079640 AYKIQUQYPKJJLL-QHCPKHFHSA-N 460.538 2.610 0 40 JFAB COC(=O)c1[nH]c2cccc(C)c2c1NC(=O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1 20463318 UFQVDWBPQKJDPQ-UHFFFAOYSA-N 464.522 2.748 0 40 JFAB O=C(O)[C@H](c1c[nH]c2cc(OCc3ccccc3)ccc12)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 20677624 AJHSMUSJBIUUSD-DVECYGJZSA-N 483.590 2.677 0 40 JFAB NS(=O)(=O)c1cccc(NC(=O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1 21822133 XREHAMUUESLXMK-UHFFFAOYSA-N 464.591 2.680 0 40 JFAB CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)OCc2cc(Cl)c3c(c2)OCCO3)c1 21906368 QEHKXRJOGYSVAP-UHFFFAOYSA-N 496.969 2.555 0 40 JFAB CN(Cc1cnn(-c2ccccc2)c1)C(=O)COC(=O)CCNC(=O)CCC(=O)c1cccs1 22069093 NMLWJTJZZSBXHQ-UHFFFAOYSA-N 482.562 2.605 0 40 JFAB CCN1CCN(c2ccc(NC(=O)CN3C(=O)N[C@@]4(CCCc5ccccc54)C3=O)c(C)c2)CC1 23186822 SPGBVEOQVNJADE-HHHXNRCGSA-N 475.593 2.859 0 40 JFAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)[C@@H]2CC(=O)N([C@H](C)c3ccccc3)C2)CC1 23805574 MUAJSLDFZLGZBT-FYYLOGMGSA-N 462.594 2.996 0 40 JFAB CCOC(=O)C1CCN(C(=O)CSc2nnc(COc3ccc(C(C)(C)C)cc3)n2N)CC1 24635031 PZDGQRUSGHZJSG-UHFFFAOYSA-N 475.615 2.762 0 40 JFAB CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)NCc2ccccc2Cn2ccnc2)c1 25665895 DSWQNTPVRSOTNK-UHFFFAOYSA-N 467.595 2.712 0 40 JFAB COCCNC(=O)c1ccccc1NC(=O)CCn1cnc2sc3c(c2c1=O)CCCC3 27455494 JGSBRNDOKQMOAB-UHFFFAOYSA-N 454.552 2.742 0 40 JFAB CC(C)(C)C(=O)N1CCC[C@H]1C(=O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 28427938 FBCKDHDFRHJXQO-KRWDZBQOSA-N 475.533 2.575 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)N(C)c2ccc(OC(=O)CN3C(=O)NC4(CCCC4)C3=O)cc2)c1 32992728 FUXXEWQCFKAYER-UHFFFAOYSA-N 485.562 2.899 0 40 JFAB Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2nn(C)cc2C(=O)NCc2ccccc2)CC1 33310056 ANJMXDJKYGIASG-UHFFFAOYSA-N 488.013 2.823 0 40 JFAB NC(=O)N[C@H](CC(=O)N1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1)c1ccccc1 35278808 ILJHOOMFQZHSRM-LJQANCHMSA-N 477.487 2.588 0 40 JFAB C[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)N(c1ccc(F)cc1)S(C)(=O)=O 44846174 TUALLUQUUWNFHW-HNNXBMFYSA-N 492.554 2.815 0 40 JFAB CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)OCC(=O)NC(C)(C)C)cn3C2CC2)CC1 51364302 UICGFJFLXVLODK-UHFFFAOYSA-N 472.561 2.689 0 40 JFAB COc1ccccc1N1CCN([C@@H](c2nnnn2CS(=O)(=O)c2ccc(C)cc2)C(C)C)CC1 57671759 UPTPDFQLZKEKLV-HSZRJFAPSA-N 484.626 2.941 0 40 JFAB C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O 61389432 RFDAIACWWDREDC-AMZDOJFQSA-N 465.631 2.565 0 40 JFAB in-vitro C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)O[C@@H](C)C(=O)N[C@@H]3CCCC[C@@H]3C)c2)C[C@H](C)O1 169294058 KDJUOWMZZHQAEX-ZZAJSIFASA-N 466.600 2.725 0 40 JFAB CCC[C@]1(C(=O)OC)N[C@H](c2ccc(OC)c(OC)c2)[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]21 169299377 FRBXZKHVONDOQG-BILGYAHESA-N 496.516 2.595 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O 222820715 KXSAFRBYHFTOEL-MRXNPFEDSA-N 497.564 2.683 0 40 JFAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 222987858 OWZLPOWZJHICQO-GOSISDBHSA-N 471.579 2.555 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 223431329 LRDISULASCSZTL-HXUWFJFHSA-N 482.002 2.668 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1 223854306 XEZMETGVHLTWND-INIZCTEOSA-N 480.608 2.764 0 40 JFAB Cn1c(=O)sc2cc(S(=O)(=O)NCc3nc(-c4cccc(Br)c4)no3)ccc21 225684288 SBHOXXCMORLALA-UHFFFAOYSA-N 481.353 2.891 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)N(CC(=O)NCCSc2nc(C)n[nH]2)Cc2ccccc2)c1 225935546 HKHOPISKVYJZPR-UHFFFAOYSA-N 473.624 2.829 0 40 JFAB CCc1ccccc1NC(=O)CN1CC[C@@H]2[C@@H](c3ccccc3)N(C(C)=O)C[C@]2(NC(C)=O)C1 257210485 BUVPHXSVCLXQRI-XSBVVTFOSA-N 462.594 2.988 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@H](C)c3ccc(S(C)(=O)=O)cc3)C2)cc1 260939178 QOEWJLGNHZYKKY-MJGOQNOKSA-N 464.609 2.677 0 40 JFAB CC(C)Oc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)NCCN3CCOCC3)CC2=O)cc1 408576897 HDSVWCWQDKFVRW-FQEVSTJZSA-N 494.592 2.527 0 40 JFAB COc1ccc(N(CC(=O)N2CC(=O)Nc3ccccc32)S(=O)(=O)c2ccccc2)cc1OC 408623583 SAMKIBNWNJCEMR-UHFFFAOYSA-N 481.530 2.884 0 40 JFAB COC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)cc2)cc1 408661850 OQIFMHJUMADMCY-FHQLIMNDSA-N 476.485 2.804 0 40 JFAB O=C(C1CCN(c2ccc3nncn3n2)CC1)N1CCC[C@H](c2nc(-c3ccc(F)cc3)no2)C1 523277340 BBYXUZRLALVRKZ-SFHVURJKSA-N 476.516 2.936 0 40 JFAB O=C(CCCn1cncn1)N1CCC2(CCCCCc3ccccc3OCCNC2=O)CC1 643565882 MEOIEXRCGGPYCY-UHFFFAOYSA-N 453.587 2.979 0 40 JFAB CC(=O)N1CC[C@@H]2CC[C@H](CN(C(=O)CN3CCCC3=O)Cc3ccccc31)N2Cc1ccccn1 643567707 RFXSRACQPKEUFQ-LOSJGSFVSA-N 489.620 2.822 0 40 JFAB COC(=O)CCN1CCN(C(=O)c2ccccc2OCc2cn3cccc(C)c3n2)C[C@H]1C 1632915923 BORRKEUBVVRRNO-LJQANCHMSA-N 450.539 2.931 0 40 JFAB COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1OC(=O)COC(=O)C(C)(CO)CO 2061000606 QRKGEUXFWCEHIV-VQHVLOKHSA-N 479.570 2.524 0 40 JFAB CC(=O)Nc1ccc(C(=O)c2sc(-c3c(N)n(C)c(=O)n(C)c3=O)nc2-c2cccs2)cc1 2659714 UMTCTRICANTMOV-UHFFFAOYSA-N 481.559 2.708 0 40 JFAB Cc1cc(C)n(CCc2nc3c4ccccc4nc(SCC(=O)NC[C@@H]4CCCO4)n3n2)n1 2969189 GWRBKZWXSFVOPW-KRWDZBQOSA-N 465.583 2.721 0 40 JFAB CCN(C[C@@H]1COc2ccccc2O1)C(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12 3342202 OKPHYIXDYOITFD-OAHLLOKOSA-N 459.549 2.600 0 40 JFAB CC(=O)[C@H](Cc1ccccc1)NC(=O)COC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1 8882154 VEWVLBNPTIDKPV-QHCPKHFHSA-N 470.481 2.961 0 40 JFAB CCCn1c(N)c(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)c(=O)n(C)c1=O 8894112 YAMQCQLTEWNNSV-UHFFFAOYSA-N 479.566 2.589 0 40 JFAB COc1ccc(-c2nn(CC(=O)NCc3ccc4c(c3)OCO4)c(=O)c3nc(C)sc23)cc1OC 8955659 RGRQOPVQCOHLGA-UHFFFAOYSA-N 494.529 2.891 0 40 JFAB COCCN1C(=O)N(c2ccc(Cl)cc2)C(=O)[C@H]1CC(=O)Nc1ccc(C(=O)OC)cc1 9287877 YBGOYTKMFYZGHJ-GOSISDBHSA-N 459.886 2.939 0 40 JFAB O=C(C[C@H](NC(=O)c1ccccc1)c1ccccc1)OCCN1C(=O)c2ccccc2S1(=O)=O 9645061 SYJPTKNUICKCAV-NRFANRHFSA-N 478.526 2.936 0 40 JFAB O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)[C@H]1CC(=O)N(c2cccc3ccccc23)C1 9714143 DBDCWSIFRXXPQF-IBGZPJMESA-N 479.558 2.852 0 40 JFAB COc1ccc(-c2cc(C(=O)OCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)c3ccccc3n2)cc1 11397908 LSEJOZJEFRLPIE-QGZVFWFLSA-N 468.531 2.713 0 40 JFAB COc1cc2oc(=O)c(CC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)c(C)c2cc1OC 11865470 MFRVMJLCZUJXMN-LJQANCHMSA-N 464.474 2.955 0 40 JFAB biogenic CC(C)Cc1nc2oc3c(=O)n(CC(=O)NC[C@@H]4CCCO4)cnc3c2c2c1COC(C)(C)C2 12325170 RWWAKCIEXNAIED-HNNXBMFYSA-N 468.554 2.883 0 40 JFAB CN(C)S(=O)(=O)c1cccc(NC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)c1 12539745 CLXZTUSMMXSIHR-UHFFFAOYSA-N 499.614 2.936 0 40 JFAB C[C@H](C(=O)Nc1ccc(OC(F)(F)F)cc1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 12796626 LHXFMILOSTXSFQ-QRWLVFNGSA-N 479.455 2.896 0 40 JFAB O=C(CN1C(=O)C(=O)N(CCC2=CCCCC2)C1=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 13016037 VBNOLAMTEGXFRM-UHFFFAOYSA-N 487.578 2.725 0 40 JFAB O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccc2c(c1)OCO2)NCCc1ccccc1 13501579 XLNJKRWZHRFTLQ-UHFFFAOYSA-N 480.546 2.983 0 40 JFAB CCOC(=O)C1=CC2[C@@H]3C(=O)N(c4ccccc4C)C(=O)[C@H]3C1[C@H]1C(=O)N(c3ccccc3C)C(=O)[C@H]21 13590905 ANYNUHFXXQLFIY-WCUSKWJXSA-N 498.535 2.964 0 40 JFAB CCOC(=O)c1cccc(NC(=O)CN(c2ccc(OC)c(OC)c2)S(C)(=O)=O)c1C 13612531 SOBCJGSMRFYWKN-UHFFFAOYSA-N 450.513 2.594 0 40 JFAB O=CN1CCN(C(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)CC1 13669968 QGDJZQBXOVLNRA-UHFFFAOYSA-N 489.903 2.855 0 40 JFAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)CCN2C(=O)NC(C)(C)C2=O)c1 14093137 QERYGJNMUUMGJB-UHFFFAOYSA-N 488.566 2.569 0 40 JFAB CC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)ccc21 14093759 XKLOWUDVYKZEFM-UHFFFAOYSA-N 454.474 2.520 0 40 JFAB CCCNC(=O)[C@@H](C)NC(=O)C1CCN(S(=O)(=O)c2cc(C(C)(C)C)ccc2C)CC1 14167896 LHKDLQKXIQYHMY-QGZVFWFLSA-N 451.633 2.724 0 40 JFAB C[C@@H](Sc1nnc(-c2ccccc2)n1-c1ccc(F)cc1F)C(=O)N[C@@H]1CCS(=O)(=O)C1 15812935 WECFGCBMUNVCPW-CZUORRHYSA-N 478.546 2.996 0 40 JFAB COC(=O)c1cc(NC(=O)c2cc(NCC(=O)O)c3ccccc3c2O)cc(C(=O)OC)c1 16194027 OQKSWXXZRVCCFS-UHFFFAOYSA-N 452.419 2.867 0 40 JFAB CCOc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2ccccc2F)cc1 17315219 RRPDYGBQCNXDDU-UHFFFAOYSA-N 496.524 2.503 0 40 JFAB COc1ccccc1N1CCN(C(=O)C2CCN(S(=O)(=O)Cc3ccccc3F)CC2)CC1 19868473 UHYUSJJMHOTAOA-UHFFFAOYSA-N 475.586 2.725 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1N1CCCC1=O 20104152 PDPXQYLGBNJVTG-WEVVVXLNSA-N 455.580 2.842 0 40 JFAB COc1ccc(-n2c(SCCN3CCOCC3)nc3sc4c(c3c2=O)CCN(C)C4)cc1 20440989 KAMPPXCCQITDLT-UHFFFAOYSA-N 472.636 2.868 0 40 JFAB O=C(O)[C@H](c1c[nH]c2ccc(Cl)cc12)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 20726514 ADNACQYCWFLJAP-SFTDATJTSA-N 455.898 2.931 0 40 JFAB CN(CCOc1ccc(Br)cc1)CC(=O)NC(=O)Nc1ccc2c(c1)OCCO2 23825339 QOONSLBSNRYRFK-UHFFFAOYSA-N 464.316 2.879 0 40 JFAB Cc1cccc2c(=O)n(CCCC(=O)NC[C@H](c3ccc(F)cc3)N3CCOCC3)cnc12 24614812 JITBDJSRBXOYQA-JOCHJYFZSA-N 452.530 2.814 0 40 JFAB COc1ccc(NC(=O)CCc2nc(-c3ccc(OC)c(OC)c3)no2)cc1NS(C)(=O)=O 25599681 LYSJZKRPPHKTME-UHFFFAOYSA-N 476.511 2.705 0 40 JFAB CCS(=O)(=O)N1CCC(NC(=O)COc2ccc3ccccc3c2Br)CC1 29787735 IKHQEJLWFJNCSO-UHFFFAOYSA-N 455.374 2.911 0 40 JFAB C[C@@H]1[C@@H](NC(=O)c2ccccc2)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCCN3CCOCC3)[C@H](O)[C@@H]12 30883677 RFUIMCCCZSTNTK-ZQALBEJHSA-N 485.669 2.693 0 40 JFAB biogenic,in-vitro COC(=O)c1cc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)ccc1Cl 31054641 FUNFGHAEGTUUCT-UHFFFAOYSA-N 452.916 2.708 0 40 JFAB COCCNS(=O)(=O)c1ccc(Cl)c(C(=O)NCc2c(C)nn(-c3ccccc3)c2C)c1 32748217 IYGCYCSRIXKBEV-UHFFFAOYSA-N 476.986 2.997 0 40 JFAB C[C@@H](NC(=O)CN1C(=O)N[C@](C)(c2ccc3ccccc3c2)C1=O)c1ccc2c(c1)NC(=O)CO2 32815090 BOHCYCNHESFUQX-PVPMGCCUSA-N 472.501 2.815 0 40 JFAB COc1ccccc1NC(=O)N1CCN(c2cc(=O)n3nc(-c4ccco4)sc3n2)CC1 32996193 BOQSNRPQZYXLHX-UHFFFAOYSA-N 452.496 2.774 0 40 JFAB O=C(CCN1C(=O)S/C(=C/c2cccs2)C1=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 33632338 FNMJZCYEBRXTPO-OBGWFSINSA-N 491.616 2.708 0 40 JFAB CCS(=O)(=O)c1ccc(OCc2cc(=O)n3oc(C)cc3n2)c(NC(=O)COc2ccccc2)c1 35378698 AYJGTTHSQYWQTC-UHFFFAOYSA-N 497.529 2.986 0 40 JFAB O=C(O)Cn1cc([C@H](C(=O)O)N2CCN(c3ccccn3)CC2)c2cc(Br)ccc21 36366192 VYVMWSZVOMXKGN-HXUWFJFHSA-N 473.327 2.831 0 40 JFAB CC[C@H](Cn1nc(-c2ccc(F)c(F)c2)ccc1=O)NC(=O)C[C@H]1NC(=O)c2ccccc21 57730926 XGCWDGNNVDGJDJ-QVKFZJNVSA-N 452.461 2.958 0 40 JFAB C[C@@H]1CCCCN1S(=O)(=O)c1cccc(C(=O)OCCCn2c(=O)[nH]c3ccccc3c2=O)c1 65567176 ZBZJUPNHNXZKLR-QGZVFWFLSA-N 485.562 2.500 0 40 JFAB CCOC(=O)c1ccc(N2C(=O)C[C@@H](NC3CCN(C(=O)c4cccc(F)c4)CC3)C2=O)cc1 100191387 YYHFZPIDTDVWKX-OAQYLSRUSA-N 467.497 2.529 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O 223039605 BQMZYWSYVOAJCX-QFIPXVFZSA-N 473.595 2.517 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 223075214 BLKZQWQDXQGIRN-QFIPXVFZSA-N 459.612 2.931 0 40 JFAB COc1cccc(CN(C(=O)CN(c2ccccc2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)c1 224023685 QOYSZHMSNLVODZ-IBGZPJMESA-N 487.622 2.937 0 40 JFAB CCc1ccc(N(CCCC(=O)NCc2cccc(CN3CCOCC3)c2)S(C)(=O)=O)cc1 224748845 KOMFVPZOKBPBOR-UHFFFAOYSA-N 473.639 2.944 0 40 JFAB COCCNC(=O)C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(Cc1cccnc1)CC2=O 253400751 LREZCFCOHCYCKB-YENFZODQSA-N 492.620 2.650 0 40 JFAB O=C1O[C@@]2(CCCN(C(=O)c3ccnc(N4CCOCC4)c3)CC2)CN1CCc1ccccc1 257206348 BCYFHBKCEFBNLK-AREMUKBSSA-N 464.566 2.978 0 40 JFAB Nc1ncnc2c1ncn2[C@H]1CCC[C@H](NC(=O)CCCc2nc3cc(Cl)ccc3[nH]2)[C@@H]1O 257333275 YAXNGAWMAKWOHM-UVFQYZLESA-N 468.949 2.532 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(Cc4ccccc4)CC3)C2)cc1 408560831 QHEUQRSXAWNMLR-QFIPXVFZSA-N 471.623 2.830 0 40 JFAB CCOc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCCCOC)CC3=O)cc2)cc1 408615027 LAAQRJZDVHSURG-GOSISDBHSA-N 469.538 2.608 0 40 JFAB COC(=O)c1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)cc1 409201077 LROUCRBGSJCPDP-XSFVSMFZSA-N 481.530 2.985 0 40 JFAB CCCN1CC(=O)N2CC[C@@H](CC(=O)NCCN3CCCC3)[C@@H](C=CCOc3ccccc3C1)C2 958317692 DUZKNLPFOFTZBN-ZEQRLZLVSA-N 482.669 2.914 0 40 JFAB COCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2cccc(OC)c2OC)C1=O 2103289 SDFRTTRDMPNQHP-RDPSFJRHSA-N 463.534 2.907 0 40 JFAB biogenic NC(=O)c1cc(NC(=O)COC(=O)c2cc(-c3cccs3)nc3ccccc23)cc(C(N)=O)c1 3449176 MLCBFDQQSXNESN-UHFFFAOYSA-N 474.498 2.957 0 40 JFAB Cc1ccc(Cl)cc1-n1c(C)cn2c3c(=O)n(CCN4CCCCC4)c(=O)n(C)c3nc12 8710237 RZOYSDAHGTWFOR-UHFFFAOYSA-N 454.962 2.895 0 40 JFAB CCOc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)NC[C@@H]3CCCO3)CC2=O)cc1 9191223 GIOADMPOYSAELP-XLIONFOSSA-N 451.523 2.986 0 40 JFAB CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(C=O)cc2)sc(C(=O)OCCOC)c1C 9255034 JQDRVJKCIIZQEY-UHFFFAOYSA-N 477.491 2.644 0 40 JFAB CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5c(Cl)cccc54)[C@@H]3C2=O)cc1 9266940 FMGVVSBXTFKUNG-UAKAABGRSA-N 465.893 2.697 0 40 JFAB CCn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1S[C@H](C)C(=O)Nc1nccs1 9328066 LNCBPJJYSWKMIV-LLVKDONJSA-N 460.541 2.533 0 40 JFAB O=C(NN1C(=O)NC2(CCCCC2)C1=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 9465065 WTIVVZKQBOFILD-UHFFFAOYSA-N 460.487 2.526 0 40 JFAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1 9515108 UAHUVPBWEQBORP-JJNABOQBSA-N 498.649 2.770 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 9537125 DGYBJZYLSRUYRQ-OAQYLSRUSA-N 455.536 2.687 0 40 JFAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1cccc(C(F)(F)F)c1 9597077 SLVVXHONGAFWQR-UHFFFAOYSA-N 472.441 2.522 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(F)ccc3n2CC(=O)OC)cc1 9726714 KDIMCNQJKKUVOQ-LNVKXUELSA-N 479.555 2.787 0 40 JFAB Cc1cc(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)Nc2cccc(F)c2)ccc1F 9748470 FZJYNOGQVHJXTQ-SFHVURJKSA-N 465.522 2.961 0 40 JFAB CCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OS(=O)(=O)c1cc(F)ccc1OC 9761652 CYOJPPCQOFYTAU-UHFFFAOYSA-N 482.873 2.978 0 40 JFAB CC(=O)N1c2ccc(S(=O)(=O)NCCn3nc(-c4ccc(Cl)cc4)ccc3=O)cc2C[C@H]1C 9844725 XSGCVMAKVBITND-OAHLLOKOSA-N 486.981 2.840 0 40 JFAB O=C(OCc1cc(=O)n2c3c(sc2n1)CCCC3)[C@H]1CCCN1S(=O)(=O)c1ccccc1F 9981419 DPKWPXNZBALXQG-QGZVFWFLSA-N 491.566 2.670 0 40 JFAB COC(=O)C1CCN(C(=O)CCCN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)CC1 10542217 AVQWNDBWXWQPAL-UHFFFAOYSA-N 451.372 2.951 0 40 JFAB C[C@H](OC(=O)c1c(Cl)nc2sccn12)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F 11060353 RAACIDAHFMUFRN-ZETCQYMHSA-N 460.821 2.767 0 40 JFAB COc1cc(NS(=O)(=O)c2ccc([C@@H]3CNC(=O)C3)cc2)ccc1NC(=O)c1ccco1 12418975 YDWOQBDKNKMBOD-HNNXBMFYSA-N 455.492 2.945 0 40 JFAB O=C(CN(Cc1cccs1)C[C@@H]1CCCO1)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1 12569024 QLUDMAHSXRPBTM-KRWDZBQOSA-N 499.605 2.540 0 40 JFAB C[C@@H]1Cc2cc(C(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)ccc2N1S(C)(=O)=O 12569288 VQCKLACPDZRNPL-MRXNPFEDSA-N 477.608 2.824 0 40 JFAB Cc1ccc(-c2nnn(CC(=O)N(C[C@@H]3CCCO3)[C@H](C(=O)NC(C)(C)C)c3ccc(C)o3)n2)o1 12716293 NSLWGBOVONDCQP-UWJYYQICSA-N 484.557 2.807 0 40 JFAB O=C(CCCOc1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 12794051 UKDYHFJNJJLIAO-UHFFFAOYSA-N 478.542 2.679 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)N2CCC(NS(=O)(=O)c3cccs3)CC2)c1 12846053 WHFYCFGPSUMHDV-UHFFFAOYSA-N 499.680 2.670 0 40 JFAB Cc1nn(C)c(C)c1C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 12922521 YUUDPRXJCOLIRO-UHFFFAOYSA-N 464.897 2.856 0 40 JFAB CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)CSCC(=O)Nc1ccc(C)cc1 13012238 YMFMWISMZXDSFV-UHFFFAOYSA-N 457.552 2.925 0 40 JFAB CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(C(C)=O)cc3)cc2)CC1 16837280 QUTXCNZOYSFJMU-UHFFFAOYSA-N 459.524 2.604 0 40 JFAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(CN4CCOCC4)c3)cc2)n1 20458618 SJIWBYDRDIQIKR-UHFFFAOYSA-N 481.578 2.979 0 40 JFAB CN(C(=O)COC(=O)CN1C(=O)c2ccccc2C1=O)[C@]1(c2ccccc2Cl)CCCCC1=O 21577660 SINLQVFEPWJDNJ-VWLOTQADSA-N 482.920 2.976 0 40 JFAB CCN(C(=O)COC(=O)C1CCC(C(C)(C)C)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 21977577 YCBFJEXIADBUFW-UHFFFAOYSA-N 484.597 2.916 0 40 JFAB Cc1ccc(NC(=O)CN2C(=O)N[C@](C)(C3CC3)C2=O)cc1S(=O)(=O)Nc1ccccc1F 22744000 KCYWMPVYNNGNON-JOCHJYFZSA-N 474.514 2.594 0 40 JFAB O=C(c1cc(-c2cccs2)nn1-c1ccccc1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 23956858 NRKUHVSSIHVWEN-GOSISDBHSA-N 456.593 2.546 0 40 JFAB CCOC(=O)C1=C(Cn2nnc(-c3cccc(C(F)(F)F)c3)n2)NC(=O)N[C@H]1c1ccco1 24032259 JKFHGHRINQOBIC-INIZCTEOSA-N 462.388 2.823 0 40 JFAB Cc1cc(C)c(NC(=O)CNC(=O)CN2CCC[C@@H](c3nnc4n3CCCCC4)C2)c(C)c1 32894955 CWVUFPBDVYBPBL-HXUWFJFHSA-N 452.603 2.864 0 40 JFAB COC(=O)c1c(C(=O)OC)c(-c2ccc(NC(=O)Cn3c(C)csc3=O)cc2)n2c1CCC2 32915589 PLEZQGAHXNQISI-UHFFFAOYSA-N 469.519 2.845 0 40 JFAB C[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)N1CCC(Cc2ccccc2)CC1 33023766 OHGPYDJNYOJEHK-GOSISDBHSA-N 458.580 2.996 0 40 JFAB COc1ccc(C(=O)N[C@H](CO)c2nnc(SCC(=O)Nc3cc(Cl)ccc3C)n2C)cc1 33850739 LXVHDRJHICHHSO-GOSISDBHSA-N 489.985 2.980 0 40 JFAB C[C@H](C(=O)Nc1ccc(Br)cc1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 36383768 ZJZAKICBLFXPBH-MRXNPFEDSA-N 466.401 2.924 0 40 JFAB CCOc1ccccc1N1CCN(CC2=C(C(=O)OC)[C@H](c3cccc(F)c3)NC(=O)N2)CC1 57415563 QYBFKEOJHAFXFA-QHCPKHFHSA-N 468.529 2.828 0 40 JFAB CCOC(=O)c1ccc(NC(=O)Cn2cnc3nc(N4CCC[C@@H](C)C4)sc3c2=O)cc1 67226078 UTTTTYPUXBRVQU-CQSZACIVSA-N 455.540 2.905 0 40 JFAB CCOc1cc([C@@H]2NC(=O)NC(CN3CCN(c4cccc(C)c4)CC3)=C2C(=O)OC)ccc1O 67285699 OGRMMIVYNHVRMI-DEOSSOPVSA-N 480.565 2.703 0 40 JFAB COc1ccc(CCNC(=O)Cn2c(=O)n(CCc3cccs3)c(=O)c3ccccc32)cc1OC 67689503 NYJYXHQJDKWQBW-UHFFFAOYSA-N 493.585 2.844 0 40 JFAB CCOC(=O)c1ccsc1NC(=O)CN1CCN(CC(=O)Nc2ccccc2CC)CC1 96930957 MSGJBWZTBVSFRB-UHFFFAOYSA-N 458.584 2.682 0 40 JFAB CC(C)(C)c1cc(NC(=O)CN2CCN(CC(=O)Nc3cccc(F)c3)CC2)[n+](-c2ccccc2)[nH]1 101407487 CBSIABFZVSOPSY-UHFFFAOYSA-O 493.607 2.923 0 40 JFAB COCCN1C(=O)[C@H]2[C@@H](C(=O)Nc3ccc(Cl)cc3)N3c4ccccc4C=C[C@@H]3[C@@H]2C1=O 101474819 KGIUARDSEPWGMX-MHTWAQMVSA-N 451.910 2.810 0 40 JFAB CC(C)CN(C(=O)CN[C@H](C)[C@@H]1C[C@H]2CC[C@H]1C2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 102331090 MRZWDQLIRRHNCM-HZEGPAAWSA-N 467.614 2.570 0 40 JFAB O=C(CSC(=S)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)Nc1ccc2c(c1)OCCO2 113482085 AGRSGPXAEMARLR-HUUCEWRRSA-N 457.577 2.695 0 40 JFAB CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O 222858796 YDXGWTDMGQTBRE-IBGZPJMESA-N 477.602 2.921 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1 222887028 YAAJWUXJGWLMKA-KRWDZBQOSA-N 475.586 2.752 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 223665689 PSIRNNLRTGAKBT-INIZCTEOSA-N 467.538 2.593 0 40 JFAB CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 224088771 OCPQGNBGCFRKQS-LJQANCHMSA-N 477.602 2.968 0 40 JFAB CC[C@H](Oc1cccc(OC)c1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224323665 APQGKMVEBXGUGE-QFIPXVFZSA-N 462.568 2.832 0 40 JFAB CSc1ccc(S(=O)(=O)NCCOc2ccc(C)c(C)c2)cc1C(=O)N1CCOCC1 224324142 QYRZBHFMAPEZNE-UHFFFAOYSA-N 464.609 2.855 0 40 JFAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 224661802 YBHVHYQFBHNZSY-HNNXBMFYSA-N 485.528 2.812 0 40 JFAB COc1ccc(N(CCCC(=O)NCCOCc2ccccc2)S(C)(=O)=O)cc1OC 224731578 IGDMRQTZJZYNJR-UHFFFAOYSA-N 450.557 2.583 0 40 JFAB CCOc1ccc(C(=O)N2CCN(CC)CC2)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224827904 AHESTEWOAVSHBD-UHFFFAOYSA-N 459.612 2.992 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 224864257 AUQIUTWXMZTZQU-KRWDZBQOSA-N 479.574 2.544 0 40 JFAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(C)(=O)=O 225681432 NCPLPQMYZIEVLH-SFHVURJKSA-N 463.575 2.781 0 40 JFAB COc1ccc(S(=O)(=O)N(C)Cc2nc(-c3ccc(C)cc3)no2)cc1N1C(=O)CCC1=O 225786237 AZJZSSRABBZANG-UHFFFAOYSA-N 470.507 2.528 0 40 JFAB CC(C)N1CC(=O)N2CC[C@@H](CC(=O)N3CCOCC3)[C@@H](/C=C\COc3ccccc3C1)C2 253394572 BHFRVTONTFUHQA-BQNLEMKZSA-N 455.599 2.559 0 40 JFAB O=C(CN1CCOC[C@@]2(C1)CN(c1ccc(Cl)cc1)C(=O)O2)NCCc1nc2ccccc2[nH]1 257270702 MVHVIBCIKVONLQ-XMMPIXPASA-N 483.956 2.603 0 40 JFAB O=C(CN1CC[C@@]2(CCCN2Cc2ccccc2)[C@@H](O)C1)Nc1ccc2c(c1)OCCCO2 257339385 ZBMBLRRUJASISX-AHWVRZQESA-N 451.567 2.888 0 40 JFAB COC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(Br)c2)C1=O 408548262 FHSHEDFJUJBYMG-CXUHLZMHSA-N 489.278 2.792 0 40 JFAB COC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(C(=O)OCC(C)C)cc3)CC2=O)cc1 408651745 DSPZBQNDLOETJK-IBGZPJMESA-N 496.516 2.821 0 40 JFAB CCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2nnc(C)s2)C3=O)cc1 408683058 HGZBDYGCRJHFBI-UHFFFAOYSA-N 494.485 2.619 0 40 JFAB C[C@@H]1CCCCN1C(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C 931293 CWPCRBGSJDTCMG-MRXNPFEDSA-N 463.629 2.760 0 40 JFAB COc1ccc2c(C)c(CC(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)c(=O)oc2c1C 2128800 MDAQZHQXXZNBJL-FQEVSTJZSA-N 464.474 2.960 0 40 JFAB biogenic CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2sc(C)c(C)c2C(=O)OC)c1 3387516 MEYQLXNFOLNITH-UHFFFAOYSA-N 482.580 2.978 0 40 JFAB O=C(COC(=O)CCNS(=O)(=O)c1c(Cl)cccc1Cl)Nc1ccc2c(c1)OCCO2 3425245 CPOVKEKLLHUUSW-UHFFFAOYSA-N 489.333 2.615 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccc(Br)cc3)CC2)cc1 3614118 UJSNJPQTROYYLP-UHFFFAOYSA-N 453.358 2.669 0 40 JFAB CCCCOc1ccc(N(CC(=O)NCCC(C)C)C(=O)c2snc(C(N)=O)c2N)cc1 6481023 IHPKGEVPBXJLOS-UHFFFAOYSA-N 461.588 2.812 0 40 JFAB CCN1c2nc3ccccn3c(=O)c2C[C@@]2(C(=O)N(Cc3ccc(C)cc3)C(=O)N=C2O)[C@@H]1C 9128961 RMPGLVRBTBTYEP-IVCQMTBJSA-N 459.506 2.879 0 40 JFAB C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CCCN3C(=O)NC4(CCCC4)C3=O)cc2)C1 9579280 JFSHITMJLZNMLQ-QGZVFWFLSA-N 476.599 2.691 0 40 JFAB O=C(CSc1nnc(NCc2ccccc2)s1)N1CCN(S(=O)(=O)c2ccccc2)CC1 9631044 WQNUEKFFRLBEOY-UHFFFAOYSA-N 489.648 2.775 0 40 JFAB CC(=O)c1ccc(N2CCN(C(=O)COC(=O)c3cncc(Br)c3)CC2)c(F)c1 9655313 YRVHXMZZYAUYOH-UHFFFAOYSA-N 464.291 2.691 0 40 JFAB Cc1ccccc1-n1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1N1CCOCC1 9728444 UFUCFMJAAXTODC-UHFFFAOYSA-N 467.551 2.550 0 40 JFAB CCN(CC)CCCn1c2c(c(SCC(=O)Nc3ccc(C(=O)OC)cc3)nc1=O)CCC2 9746173 PZDQHVIRGQSHNB-UHFFFAOYSA-N 472.611 2.981 0 40 JFAB CC[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)C1=O 9877154 FJRRNTBHZYIIDY-QHCPKHFHSA-N 473.526 2.578 0 40 JFAB CCOC(=O)c1cccc(NC(=O)C[C@H]2C(=O)N(c3cccc(OC)c3)C(=O)N2CCOC)c1 9934232 FDXAKQYLPLUGRK-FQEVSTJZSA-N 469.494 2.684 0 40 JFAB Cn1ccnc1SCCNC(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)c1 12560260 ICXRCYNOMUNMJL-UHFFFAOYSA-N 488.591 2.904 0 40 JFAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc2c(c1)OCO2)C(=O)Cn1nnc(-c2ccc(F)cc2)n1 12701208 KGCNUERNYYWTLQ-INIZCTEOSA-N 494.527 2.684 0 40 JFAB CCC(=O)N(c1nnc(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)s1)C1CC1 12815981 LKXBXURZQCDRLD-UHFFFAOYSA-N 463.541 2.655 0 40 JFAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)c1ccc(OC[C@H]2CCCO2)cc1 12905054 YEBVMRFKHBTLRW-TZIWHRDSSA-N 461.584 2.690 0 40 JFAB COc1ccc(C[C@@H](NC(C)=O)C(=O)NC2CCN(C(=O)Nc3cccc(C)c3)CC2)c(OC)c1 13085342 PTBKOFQBQUTVQI-HSZRJFAPSA-N 482.581 2.872 0 40 JFAB Cc1ccc(NC(=O)CN(C)CC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)cc1 13096180 PVVOTYRTEVOLMN-UHFFFAOYSA-N 472.611 2.987 0 40 JFAB Cc1ccc(NC(=O)CN(C)C(=O)CN2C(=O)N[C@@](C)(c3ccc(C(C)C)cc3)C2=O)cc1 13121098 DBLPKKFAUOEJLQ-VWLOTQADSA-N 450.539 2.983 0 40 JFAB Cc1ccc(NC(=O)[C@H](C)Oc2cccc(N3CCCC3=O)c2)cc1S(=O)(=O)N1CCOCC1 13121284 JLSWHIVEYSYHFD-SFHVURJKSA-N 487.578 2.549 0 40 JFAB COC(=O)c1ccc(NC(=O)COc2ccc3c(c2)OC2(CCN(C(C)=O)CC2)CC3=O)cc1 13725794 LHIXZGJDWXQILL-UHFFFAOYSA-N 466.490 2.837 0 40 JFAB CCCOc1ccc(C(F)(F)F)cc1NC(=O)CCCn1cnc2c1c(=O)n(C)c(=O)n2C 14582936 SPUZPQGFQKKZME-UHFFFAOYSA-N 467.448 2.660 0 40 JFAB CCn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)NC1CCCCC1 15019822 BXPHGCYMANQBTC-UHFFFAOYSA-N 451.618 2.805 0 40 JFAB C[C@H](OC(=O)c1ccc(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)cc1)C(=O)NC(=O)NC1CCCC1 15848860 RJXNGQDPTCNOPZ-ZACQAIPSSA-N 479.599 2.667 0 40 JFAB CC(=O)N[C@H](CC(=O)N1CCN(CC(=O)Nc2cccc(C)c2C)CC1)c1ccc(C)cc1 17603081 XMSTYVCUYWWXFM-XMMPIXPASA-N 450.583 2.962 0 40 JFAB COCCCNC(=S)N(CCCN1CCOCC1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 19824354 GJSQZAJRZXTJSJ-UHFFFAOYSA-N 460.644 2.580 0 40 JFAB CCOC(=O)[C@@H]1C(=O)N(CCOC)c2nc3ccccc3n2[C@H]1c1ccc(OC)c(OC)c1 20802425 IUNFUUPAJJPORP-SFTDATJTSA-N 453.495 2.815 0 40 JFAB CCOC(=O)CSc1nnc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)s1 20989015 YUGIPALHNBRNGO-UHFFFAOYSA-N 459.553 2.882 0 40 JFAB CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)CSc1ccc3c(c1)OCCO3)n2CCC 22036599 KWMCLHGIQGZRFH-UHFFFAOYSA-N 488.566 2.703 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2CCCN(Cc3ccccc3)CC2)cc1 22935185 YIVJCTFMPBSTED-UHFFFAOYSA-N 458.628 2.864 0 40 JFAB C[C@H]1C[C@@H](C)CN(C(=O)CN2CCN(CC(=O)N(C)Cc3ccccc3Br)CC2)C1 23256753 RGBGVQCHYAUFAG-KDURUIRLSA-N 479.463 2.530 0 40 JFAB Cc1sc2nc(CN3CCN(C(=O)c4cnn(Cc5ccccc5)c4)CC3)[nH]c(=O)c2c1C 23909415 PMPVUMVXXZSURQ-UHFFFAOYSA-N 462.579 2.804 0 40 JFAB O=C(Nc1nc(CN2CCOCC2)nc2ccccc12)c1cccc(S(=O)(=O)N2CCCCC2)c1 23982671 XHDRRQYIJNNEBW-UHFFFAOYSA-N 495.605 2.889 0 40 JFAB Cc1cc(N2CCN(C(=O)CN3C(=O)N[C@@](C)(CCc4ccccc4)C3=O)CC2)nc(C(C)C)n1 24751142 JDZHEPBOQRCGKJ-SANMLTNESA-N 478.597 2.500 0 40 JFAB CC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)cc1 32125096 CTIWNYZWKOTZGX-UHFFFAOYSA-N 476.624 2.682 0 40 JFAB CC(=O)Nc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(Nc4ccc(F)cc4)[nH]c(=O)c32)cc1 40399649 FUCIFRXDJVDKBM-INIZCTEOSA-N 450.430 2.676 0 40 JFAB O=C(Cn1nc2c(N3CCN(c4ccccc4)CC3)nccn2c1=O)Nc1ccc(F)c(Cl)c1 49400075 VKRYYUWNOZNWMA-UHFFFAOYSA-N 481.919 2.649 0 40 JFAB CS(=O)(=O)c1cnc2ncnn2c1[C@@H]1CCCN(C(=O)CCCc2c[nH]c3ccccc23)C1 57730275 FOQUIENZKRJUEU-QGZVFWFLSA-N 466.567 2.738 0 40 JFAB C[C@H]1CCCN(C(=O)CN(CC(=O)N2CCC[C@H](C)C2)c2ccccc2N2CCC(O)CC2)C1 58304749 LMCZVNGJRFAELG-VXKWHMMOSA-N 470.658 2.971 0 40 JFAB O=C(Cn1c(=O)n(CC(=O)NC2CCCC2)c(=O)c2oc3ccccc3c21)Nc1cc(F)ccc1F 72332052 RETKEPJDTMVVTD-UHFFFAOYSA-N 496.470 2.885 0 40 JFAB COc1ccc(F)cc1S(=O)(=O)N1CCN(c2ccc(-c3noc(C(F)(F)F)n3)cn2)CC1 90558889 GUTWEGWVROWHQE-UHFFFAOYSA-N 487.435 2.809 0 40 JFAB CCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2ccccc21 100873309 IWMXRKDITFJHNT-FCQUAONHSA-N 475.592 2.501 0 40 JFAB CCCCCOc1ccc(C(=O)/N=c2\sc3cc(S(N)(=O)=O)ccc3n2CC(=O)OC)cc1 100876749 MQNYRMDKSBYZNZ-GYHWCHFESA-N 491.591 2.833 0 40 JFAB COc1ccc(NC(=O)c2ccc(Cn3nc(C)cc3C)cc2)cc1S(=O)(=O)N1CCOCC1 109477644 HOOZUQGSNQSTAK-UHFFFAOYSA-N 484.578 2.830 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O 222949930 GJALDTKWYUJWGK-HXUWFJFHSA-N 489.594 2.515 0 40 JFAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223125963 GHDRYGPDJUSJKX-QGZVKYPTSA-N 457.546 2.799 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 224041323 CCOSYMSARXCDRP-IBGZPJMESA-N 475.611 2.795 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)N1CCN(Cc2ccccc2)CC1 224340128 SVKXGLUBVFYJIM-UHFFFAOYSA-N 471.623 2.757 0 40 JFAB O=C(NC[C@H]1COc2ccccc2O1)C1CCN(S(=O)(=O)CCCc2ccccc2)CC1 225259404 HVHXJRVJQRIGEF-NRFANRHFSA-N 458.580 2.617 0 40 JFAB CCOC(=O)COc1ccc(NC(=O)[C@]23C[C@@H]2CN(c2ccc(Cl)cc2)S3(=O)=O)cc1 225938844 DAGCPFXCCIJFAR-SZNDQCEHSA-N 464.927 2.829 0 40 JFAB COc1ccc(Cl)cc1S(=O)(=O)N(C)CC(=O)N(C)Cc1cc(OC)c(OC)c(OC)c1 226065686 HMCZLYMQRUSVNZ-UHFFFAOYSA-N 486.974 2.654 0 40 JFAB CNC(=O)[C@@H]1CN(C(=O)C2(Cc3cccc(F)c3)CCN(C)CC2)CCN1Cc1ccccc1 257206696 BEORGAQXPIAITA-DEOSSOPVSA-N 466.601 2.539 0 40 JFAB O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Br)cc2)C1)Nc1cccc(Cl)c1 408653073 HRRIDISDAQAGAI-CYBMUJFWSA-N 494.729 2.778 0 40 JFAB CN1CC[C@H](C(=O)N2CCO[C@](COc3ccc(F)cc3)(CC(=O)N(C)Cc3ccccc3)C2)C1 585284860 JTODAIYISDQEIV-WXVAWEFUSA-N 483.584 2.803 0 40 JFAB CCCCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)Cn3ccnc3)CCO2)C1=O 643555524 ADGTVOIRXZICCZ-SANMLTNESA-N 468.598 2.915 0 40 JFAB COc1ccc(CN2CCOC[C@@](O)(COc3cccc(F)c3)C2)cc1OCCn1cccn1 2037931651 ZGDFWBFOKNZXEB-RUZDIDTESA-N 471.529 2.752 0 40 JFAB CCOC(=O)[C@H](C)Sc1nnc(CNS(=O)(=O)c2ccc(Br)cc2)n1CC 3125410 BDKBMDAXWQRBBQ-NSHDSACASA-N 477.406 2.583 0 40 JFAB Cc1ccc(-c2nnc(SCC(=O)NN3C(=O)N[C@@](C)(CCc4ccccc4)C3=O)n2C)cc1 8735821 UFSRMVREQSKNBZ-DEOSSOPVSA-N 478.578 2.857 0 40 JFAB CC[C@@]1(C)NC(=O)N(NC(=O)CSc2nc(-c3ccccc3)c3c(C)cc(C)nn23)C1=O 8754837 HGPKYIOMVDUUNI-JOCHJYFZSA-N 452.540 2.857 0 40 JFAB Cc1cc(C(=O)CN2C(=O)N[C@](C)(C3CC3)C2=O)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O 8776127 RKRFLCSQTBSENH-AREMUKBSSA-N 475.549 2.795 0 40 JFAB CC(C)CCOC(=O)[C@@H](NS(=O)(=O)c1ccc2c(c1)CCN2S(C)(=O)=O)c1ccccc1 8815913 NEBMOUOIZADXEY-NRFANRHFSA-N 480.608 2.618 0 40 JFAB CCn1cc(C(=O)N[C@@H](C)C(=O)NCCc2c[nH]c3ccccc23)c(=O)c2cc3c(cc21)OCO3 8877775 AVKPEOFSBAENDL-HNNXBMFYSA-N 474.517 2.709 0 40 JFAB biogenic CCOC(=O)C1CCN(c2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccccc23)CC1 9152461 JPSQHJFASXXQMD-UHFFFAOYSA-N 465.535 2.890 0 40 JFAB CCOC(=O)C1=C(N)Oc2c(c(=O)[nH]c3ccccc23)[C@@H]1c1cc(OC)c(OC)c(OC)c1 9190065 SWMNTQVEGVZEIG-KRWDZBQOSA-N 452.463 2.812 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CCCN(c2ccccc2)S(C)(=O)=O)cc1 9194690 FELHQVYCXZUXOB-UHFFFAOYSA-N 467.613 2.902 0 40 JFAB CCN(C(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)[C@@H]1CCS(=O)(=O)C1 9441891 CGQCZZIBRYCEEH-LJQANCHMSA-N 485.027 2.567 0 40 JFAB Cn1cccc1[C@H]1CCCN1CC(=O)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 9459856 FWGXLYFFQHVXMR-JOCHJYFZSA-N 457.534 2.689 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1nn(C)c(=O)c2ccccc12 9507436 MTMWBVZVKIUXLZ-UHFFFAOYSA-N 470.551 2.759 0 40 JFAB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1 9544318 XKLFVADCHRGYRP-JLHYYAGUSA-N 478.530 2.666 0 40 JFAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)CCCN3C(=O)c4ccccc4C3=O)CC2)c1C 9562125 ADKMCJIGHPUJNC-UHFFFAOYSA-N 497.617 2.830 0 40 JFAB CC(=O)Nc1cccc(NC(=O)CSc2ccc3nnc(CCNC(=O)c4ccccc4)n3n2)c1 9578358 FGZFBFAYNGUYJR-UHFFFAOYSA-N 489.561 2.786 0 40 JFAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc4c(c3)C(=O)N(C)C4=O)cc2)C1 9781682 QVDLTVMFDMVFKG-HUUCEWRRSA-N 455.536 2.831 0 40 JFAB C[C@@H](Sc1ccc(S(=O)(=O)N2CCOCC2)cn1)C(=O)N[C@H]1CCCc2ccccc21 9796227 XMZBZNZLCASKDH-UZLBHIALSA-N 461.609 2.777 0 40 JFAB CCOc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3CC(=O)Nc3ccc(Br)cc3)C2=O)cc1 9835951 ORUBCBCTAXBNTJ-MSOLQXFVSA-N 472.299 2.780 0 40 JFAB CC(C)NC(=O)Cc1ccc(-n2c(=O)c3ccccc3n(CC(=O)NC3CCCCC3)c2=O)cc1 12415959 SPNKHSOCRQCROE-UHFFFAOYSA-N 476.577 2.668 0 40 JFAB Cn1ccnc1C(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1 12506349 QIKKJNFHZAEBPX-QGZVFWFLSA-N 470.526 2.830 0 40 JFAB O=C(Cn1c(-c2cscn2)nc2ccccc21)N1CCN(S(=O)(=O)c2ccccc2)CC1 12529384 LJELWLAMOJLMBF-UHFFFAOYSA-N 467.576 2.693 0 40 JFAB O=C(COC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1)NC(=O)NC1CCCC1 12605477 ZPBZCJJEGKRYGJ-UHFFFAOYSA-N 463.487 2.552 0 40 JFAB CCOC(=O)[C@@H]1CCCN(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)C1 12894084 IMFJDIKYUJYJNB-HSZRJFAPSA-N 471.623 2.914 0 40 JFAB O=C(c1ccc(N2C(=O)CCC2=O)cc1)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 12903543 AMLCLIGPGSTJJG-UHFFFAOYSA-N 495.479 2.506 0 40 JFAB C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(Cc2cc3c(cc2Br)OCCO3)C1=O 12978699 DQLBBUOJMSLZRH-HXUWFJFHSA-N 461.268 2.916 0 40 JFAB COc1ccc(C[C@@H](NC(C)=O)C(=O)NC2CCN(C(=O)Nc3ccc(C)cc3)CC2)cc1OC 13085420 OTELBPSLTDEVQX-JOCHJYFZSA-N 482.581 2.872 0 40 JFAB CCOC(=O)C1=C(CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)NC(=O)N[C@@H]1c1cccs1 13147938 UNQWNASIDYVKPX-OXQOHEQNSA-N 493.545 2.564 0 40 JFAB O=C(NCC(=O)N(c1ccc2c(c1)OCO2)[C@@H](C(=O)NC1CCCC1)c1cccnc1)c1ccco1 13507390 UVJUBNPPXOHQPH-XMMPIXPASA-N 490.516 2.966 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1)[C@H]1COc2ccc(Cl)cc2C1 14086655 AAAXHHJSVPEQOB-GOSISDBHSA-N 494.013 2.530 0 40 JFAB O=C(NCCc1c[nH]c2ccccc12)[C@@H]1[C@H]2C=C[C@]3(CN(Cc4ccc5c(c4)OCO5)C(=O)[C@H]13)O2 15894186 UTEXEVRNNFJJAJ-GJGGBTFWSA-N 471.513 2.538 0 40 JFAB biogenic CCCCOc1ccc(C(=O)OCC(=O)N2c3ccc(S(N)(=O)=O)cc3C[C@@H]2C)cc1OC 16759122 KQHWPCWBQBTPSO-HNNXBMFYSA-N 476.551 2.656 0 40 JFAB Cc1ccc(CNC(=O)c2ccccc2NC(=O)COC(=O)CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1 18144845 BAVYNZJXMNWCEA-WOJBJXKFSA-N 491.544 2.582 0 40 JFAB COc1ccc(Cl)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccn1 20009483 XLSYCVYOJGWIKB-IBGZPJMESA-N 459.955 2.950 0 40 JFAB C[C@@H](NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(Br)cc1 20020598 RSGFNVJMBLXCTL-OAHLLOKOSA-N 483.384 2.726 0 40 JFAB COCCn1nnnc1[C@H](c1cc2c(C)ccc(C)c2[nH]c1=O)N1CCN(Cc2ccccc2)CC1 20083390 BMRNYMPMYYVDTG-VWLOTQADSA-N 487.608 2.685 0 40 JFAB COc1cccc(C2=NS(=O)(=O)N(C)C(C(=O)Nc3ccn(Cc4ccccc4C)n3)=C2)c1 20418690 MLXPJQWAZOHZCW-UHFFFAOYSA-N 465.535 2.750 0 40 JFAB CCOC(=O)c1ccc(NC(=O)c2cc(OC)c(OC)cc2N(CC)S(C)(=O)=O)cc1 22252086 OQMYTVLWRCQYBK-UHFFFAOYSA-N 450.513 2.919 0 40 JFAB CCOC(=O)c1c(NC(=O)CN2CCN(CC(=O)N3CCCCC3)CC2)sc2c1CC[C@@H](C)C2 22789360 DTDMAEXJVBCQDM-GOSISDBHSA-N 490.670 2.618 0 40 JFAB CCOc1ccc(NC(=O)CSc2nc(=O)n(CCCN3CCOCC3)c3c2CCC3)cc1 22908948 CRFLSBMWEWSMOQ-UHFFFAOYSA-N 472.611 2.584 0 40 JFAB O=C(N[C@H](Cc1ccccc1)C(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1)c1ccccc1 23542269 DGAHAFOKIVJQGO-BVAGGSTKSA-N 499.567 2.539 0 40 JFAB C[C@@]1(c2ccc3c(c2)CCC3)NC(=O)N(CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)C1=O 23873066 FPEMFEQLMDSOSX-QINABFTKSA-N 494.617 2.518 0 40 JFAB Cc1cc(=O)c(C(=O)N2CSC[C@H]2C(=O)NCc2ccccc2)nn1-c1ccccc1F 24660710 CKNQEPOFMDEXSE-IBGZPJMESA-N 452.511 2.512 0 40 JFAB CCOC(=O)N1CCC(NC(=O)[C@H](C)NC(=O)c2ccc3nc(-n4cccc4)sc3c2)CC1 32096510 UQDIXISXYKYLEI-HNNXBMFYSA-N 469.567 2.942 0 40 JFAB COc1ccc(OCCN2CCN(C(=O)C[C@H](NC(N)=O)c3ccc(Cl)cc3)CC2)cc1 32497300 QYHQKKLRTRMXJC-NRFANRHFSA-N 460.962 2.671 0 40 JFAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2)n2c(s/c(=C/c3cnn(C)c3)c2=O)=N1 33607705 SUJXYZUDDBWBGA-WVWKGNOCSA-N 455.543 2.607 0 40 JFAB O=C(CN1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1)N1CCc2ccccc2C1 36386390 FDEXQHJXFFITOQ-UHFFFAOYSA-N 468.406 2.885 0 40 JFAB CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)N[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3F)C2)C1 40149866 PYPFCGCKGRGDQK-NVXWUHKLSA-N 487.569 2.881 0 40 JFAB CC[C@H](Oc1cccc(OC)c1)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OC 44886510 UBROKUYNVYDZAF-FQEVSTJZSA-N 464.540 2.521 0 40 JFAB CNc1c(O)nc(=O)n(Cc2ccccc2)c1NS(=O)(=O)c1ccc(Br)cc1 48361906 TUJZZBXGXBXPKO-UHFFFAOYSA-N 465.329 2.602 0 40 JFAB NC(=O)[C@@H]1CCCN(Cc2ccc(NC(=O)C3CCN(C(=O)COc4ccccc4)CC3)cc2)C1 60341428 IIXCLHLTBOHKNI-JOCHJYFZSA-N 478.593 2.640 0 40 JFAB CCOC(=O)c1cccc(NC(=O)CN2N=C(c3nc(-c4ccc5c(c4)OCO5)no3)CCC2=O)c1 71328413 VBYWWFIDNLYKLY-UHFFFAOYSA-N 491.460 2.607 0 40 JFAB CC(C)(C)OC(=O)[C@H](CC(=O)N1CC[C@@H]1C(=O)OC(C)(C)C)NC(=O)OCc1ccccc1 98092089 XXDZPOFHAISDCM-ZWKOTPCHSA-N 462.543 2.956 0 40 JFAB in-vitro CC(C)(C)NC(=O)[C@H]1N(c2cccnc2)C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3)[C@]3(C)C=C[C@@]12O3 100431175 CXXRAQWRKZUDLF-PLWWKPFSSA-N 460.534 2.680 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 223033219 HEIFPZIGYQPZHW-OAQYLSRUSA-N 459.612 2.931 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 224653420 ZLPXLJLHWPODJW-MRXNPFEDSA-N 467.538 2.674 0 40 JFAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225516646 YQIQQVVXINNTEY-TZRRMPRUSA-N 473.573 2.714 0 40 JFAB CN1CCN(C(=O)c2cccc(Cn3ccnc3)c2)C[C@@H]1C(=O)Nc1cccc(N2CCCC2)c1 257207704 BIWKMEFGARETJR-RUZDIDTESA-N 472.593 2.927 0 40 JFAB CCc1ccccc1N(CC(=O)N(Cc1ccc(OC)cc1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O 260779570 ZLFXCVPPJIRYNE-LJQANCHMSA-N 489.638 2.966 0 40 JFAB COC(=O)CN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccc(C(=O)O)cc3)c(OC)c2)C1=O 408549593 VJNZQJKOWWOEKU-LZYBPNLTSA-N 474.853 2.692 0 40 JFAB Cc1c(Cl)cccc1N1C[C@H](C(=O)Nc2ccccc2C(=O)NCCN2CCOCC2)CC1=O 408576935 HKJLJTCSIATYSF-GOSISDBHSA-N 484.984 2.702 0 40 JFAB CCOC(=O)C1CCN(C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)CC1 408590031 GTSZSFMCYQSQLE-QFIPXVFZSA-N 458.580 2.686 0 40 JFAB CNS(=O)(=O)c1cccc([C@H](C)NC(=O)[C@H]2Cc3ccccc3CN2C(=O)c2ccco2)c1 589560989 DAVONBZKNWOPLL-HRAATJIYSA-N 467.547 2.632 0 40 JFAB Cc1nnsc1CN(C)C(=O)CN1CCC2(CCCCc3ccccc3OCCNC2=O)CC1 643558370 JWKLQLSGYRSZBT-UHFFFAOYSA-N 485.654 2.809 0 40 JFAB Cc1cc(C(=O)CN2C(=O)C(=O)N(C3CCCC3)C2=O)c(C)n1Cc1ccc2c(c1)OCO2 3545801 FGWFOYCZLIDREF-UHFFFAOYSA-N 451.479 2.798 0 40 JFAB COc1ccc(CCNC(=O)CCCn2c(=O)[nH]c3ccc(Br)cc3c2=O)cc1OC 4791680 BKVYPEUJWDDOTH-UHFFFAOYSA-N 490.354 2.609 0 40 JFAB CCC[C@H](C(=O)NCCC(C)C)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1OC 6501518 XUZKCYOTSZDSMP-OAHLLOKOSA-N 461.588 2.811 0 40 JFAB Cc1cccc(N2CCN(C(=O)Cn3nc(C)c(S(=O)(=O)N(C)Cc4ccco4)c3C)CC2)c1C 8779812 SKRSHEWSUYIJIT-UHFFFAOYSA-N 499.637 2.879 0 40 JFAB COc1ccc2cc([C@]3(C)NC(=O)N(CC(=O)Nc4ccc(C(=O)N(C)C)cc4)C3=O)ccc2c1 8891184 QWZOLOQFEVIDBX-SANMLTNESA-N 474.517 2.956 0 40 JFAB Cc1ccc(CN(C(=O)c2nn(-c3ccc(C)cc3)ccc2=O)[C@@H]2CCS(=O)(=O)C2)cc1 8916604 PNWRCJQNMYNXAY-OAQYLSRUSA-N 451.548 2.679 0 40 JFAB CC[C@@H](C)[C@H](NC(=O)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1)C(=O)O 8917794 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AAUQVFGHOIOIOM-GOEBONIOSA-N 457.577 2.711 0 40 JFAB COc1ccc(C(=O)N[C@@]2(C(F)(F)F)N=C(O)N(CCc3ccc(F)cc3)C2=O)c(OC)c1OC 13776310 BSBGOKFYKHXXFB-OAQYLSRUSA-N 499.417 2.839 0 40 JFAB CCCCN1C(=O)[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O 16024813 FUUWESJRHWQYMX-VKDGWMQASA-N 453.926 2.809 0 40 JFAB COc1cn(CC(=O)NCc2ccccc2)c(CN2CCN(c3ccc(F)cc3)CC2)cc1=O 16974582 IUOINIHRDWSLTA-UHFFFAOYSA-N 464.541 2.635 0 40 JFAB O=C1[C@@H]2C=C[C@H](n3nc(O)n(Cc4ccccc4)c3=O)C[C@H]2C(=O)N1c1cccc(Cl)c1 18251563 UKUAZBWOTIWXGB-IPMKNSEASA-N 450.882 2.759 0 40 JFAB CCN(CC)[C@H](CNC(=O)CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O)c1cccc(OC)c1 21071241 KWCPOMDSEWIJNR-YIXXDRMTSA-N 478.593 2.978 0 40 JFAB COC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)c2occc2CS(=O)(=O)c2ccccc2)cc1 22020411 LZDNPBRELIBFRT-INIZCTEOSA-N 492.575 2.819 0 40 JFAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCn2ccnc2)cc1Cl 22246812 CVFORPKOEXUBOQ-FQEVSTJZSA-N 476.986 2.641 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@H](c3cccs3)N(C)C)CC2)cc1 22759586 PMQLZLCHIXIMFM-LJQANCHMSA-N 451.614 2.577 0 40 JFAB CC(=O)NCCCc1ccc(C(=O)COC(=O)c2ccc(Cl)c(S(C)(=O)=O)c2)cc1 23297561 DYWUTQWARFFGNF-UHFFFAOYSA-N 451.928 2.852 0 40 JFAB COC(=O)c1cc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(C)c3)CC2)cc(C(=O)OC)c1 24612328 MGWYHZCVHSNTTD-UHFFFAOYSA-N 488.562 2.749 0 40 JFAB CCCn1c(CCC(=O)NC[C@@H](C(C)C)N(CC)CC)nc2cc(S(N)(=O)=O)ccc21 24709757 WKSQINKNQCDNPF-FQEVSTJZSA-N 451.637 2.509 0 40 JFAB COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)[C@@H](C)N(c1ccc(C)c(C)c1)S(C)(=O)=O 30853046 QDBKHKVXLMSYDH-QGZVFWFLSA-N 497.639 2.792 0 40 JFAB O=C(CN1CCC[C@H]1C(=O)NCc1ccco1)Nc1cccc(I)c1 31557668 RTZIKEPYQZVNFK-INIZCTEOSA-N 453.280 2.604 0 40 JFAB COC(=O)CCN(CC(F)(F)F)C(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)C[C@@H](C)C2)cc1 40145765 FKWKCMRJBOZDRX-GASCZTMLSA-N 464.506 2.921 0 40 JFAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccccc3Cl)CC1)n2CCc1ccccc1 56952816 IVJVDUBCIDQHAC-UHFFFAOYSA-N 478.984 2.642 0 40 JFAB COc1ccc([C@H](CNC(=O)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)N2CCCC2)cc1 57281197 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CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 225239841 YYKSUYIRFHFLOX-SJORKVTESA-N 489.569 2.692 0 40 JFAB CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225275030 LWBKBCIVVYXQHI-HBMCJLEFSA-N 457.546 2.800 0 40 JFAB CCc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1 225463891 GLNKXPZMXNLTIB-IBGZPJMESA-N 459.612 2.957 0 40 JFAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225549881 KCHLYUZTILJZFD-YTQUADARSA-N 459.974 2.923 0 40 JFAB CCn1c(CCC(=O)O[C@H](C)C(=O)N2[C@H](C)CCC[C@H]2C)nc2cc(S(=O)(=O)N(C)C)ccc21 245284203 QPKUNUUQUWGHEC-KZNAEPCWSA-N 492.642 2.960 0 40 JFAB CCOC(=O)N1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)CC1 408533992 RVVWUFKMMUULMZ-CQSZACIVSA-N 478.398 2.695 0 40 JFAB COCCCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cc(C)ccc3C)cc2)C1 408615023 KYFIIGHGVHFXEC-IBGZPJMESA-N 453.539 2.827 0 40 JFAB O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2Cl)C1)Nc1cccc(Cl)c1 408653134 IDWFDUNAZHHDBN-LBPRGKRZSA-N 450.278 2.669 0 40 JFAB CCN1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2C)CC1 408676904 OTMYENZRPGKVCW-UHFFFAOYSA-N 451.976 2.992 0 40 JFAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1 408700320 DEDHBNRNZTZDQQ-UHFFFAOYSA-N 495.623 2.505 0 40 JFAB COc1cc(NC(=O)[C@@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c(OC)cc1Cl 408704106 JQEQXSPZAXOVAZ-GFCCVEGCSA-N 470.931 2.922 0 40 JFAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 408704525 OZYDYZZWUBVTRW-HZPDHXFCSA-N 475.567 2.779 0 40 JFAB CCOC(=O)C1=C(C)n2c(s/c(=C/c3ccco3)c2=O)=N[C@@H]1c1ccc(O)c(OCC)c1 408731418 KKBKYVNPPMQIGH-VOMPUTFMSA-N 454.504 2.605 0 40 JFAB COC(=O)c1ccccc1NC(=O)CSc1nnc(CC(=O)Nc2ccc(C)cc2)n1C 409342000 CQKUHGYZYKBMDT-UHFFFAOYSA-N 453.524 2.822 0 40 JFAB COc1ccccc1N1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2Cl)CC1 409393446 WQMVFBBPFJSIOA-UHFFFAOYSA-N 494.013 2.861 0 40 JFAB Cc1cc(I)ccc1NC(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 409411835 LVAZGYSCHDDRFZ-UHFFFAOYSA-N 473.336 2.851 0 40 JFAB Cc1cc(OC[C@]2(O)COCCN(CC3(O)CCN(c4ccc(F)cc4)CC3)C2)ccc1F 585283592 SCAOQPPZCFNZLC-RUZDIDTESA-N 462.537 2.747 0 40 JFAB O=C(CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21)NCCOc1ccc(I)cc1 585661728 ZJVPVVARCVTUOC-HLLBOEOZSA-N 489.379 2.512 0 40 JFAB O=C1Nc2cc(Cl)ccc2[C@H]1C1CCN(C(=O)C2CCN(c3ccc4nncn4n3)CC2)CC1 589591439 VDYDMUJWRWZYKS-JOCHJYFZSA-N 479.972 2.969 0 40 JFAB C[C@@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1)c1ccc(-n2cccn2)c(F)c1 1636224224 KEAYIVCJCWEHSP-PERKRYKHSA-N 452.486 2.961 0 40 JFAB COc1cccc(NC(=O)N[C@@H]2C[C@H](C(=O)N3CCCC3)[C@@H](O)[C@H]2c2cnc(C3CC3)[nH]2)c1 2332241814 MNCNARDKVIEIRR-UYWIDEMCSA-N 453.543 2.573 0 40 JFAB Cn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1ccc(Br)cc1F 633883 OZIXPMZQSCVCOY-UHFFFAOYSA-N 468.308 2.971 0 40 JFAB COc1cc2cc(CN(CCN(C)C)C(=S)NCc3ccccc3)c(=O)[nH]c2cc1OC 6198557 CGCQFIOCYKBLDB-UHFFFAOYSA-N 454.596 2.984 0 40 JFAB O=c1[nH]c2cc3c(cc2cc1CN(CCCO)S(=O)(=O)c1ccccc1Cl)OCCO3 6446084 OIAQPUXMOGLAPE-UHFFFAOYSA-N 464.927 2.526 0 40 JFAB COc1ccc(S(=O)(=O)[C@H](CNS(=O)(=O)CCc2ccccc2)c2cccnc2)cc1 9006474 CRINJLQVHSUSOW-JOCHJYFZSA-N 460.577 2.767 0 40 JFAB Cn1c(=O)c2c(nc3n(-c4ccc5c(c4)OCCO5)c(-c4ccc(Cl)cc4)cn23)n(C)c1=O 9015025 HAKSHUVKDCSZIH-UHFFFAOYSA-N 463.881 2.767 0 40 JFAB Cc1ccc(CN2C(=O)NC(=O)[C@@]3(Cc4c(nc5ccccn5c4=O)N4CCCCC[C@@H]43)C2=O)cc1 9317666 OVTYLAWZUJAHIO-HRFSGMKKSA-N 485.544 2.573 0 40 JFAB Cn1c(=O)c2c(-c3ccc(Cl)cc3)n3c(c2n(C)c1=O)[C@@H](c1cc(O)ccc1O)OCC3 9429065 QGQLTXGCUSWYHD-OAQYLSRUSA-N 453.882 2.890 0 40 JFAB Cc1ccc(NC(=O)COC(=O)c2ccc(C(F)(F)F)cc2)cc1S(=O)(=O)N1CCOCC1 9509849 IBKRYZLYPNVPAN-UHFFFAOYSA-N 486.468 2.830 0 40 JFAB O=C(Cn1c(=O)c2c(ncn2C2CCCC2)n(Cc2ccccc2)c1=O)NCc1cccs1 9511877 KTMBQKOJMLMZSK-UHFFFAOYSA-N 463.563 2.901 0 40 JFAB CCOc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3cccc(F)c3)[nH]c2=O)cc1 9518168 GOOJTNXXVREGNN-UHFFFAOYSA-N 457.487 2.873 0 40 JFAB Cc1cc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c(C)n1C1CC1 9578792 PHVHMPUMJZVEOJ-FPYGCLRLSA-N 471.579 2.757 0 40 JFAB CN(C(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1)[C@@H]1CCS(=O)(=O)C1 9714137 OXKVACFOMSHHSR-MRXNPFEDSA-N 477.995 2.777 0 40 JFAB CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(Cl)c(S(=O)(=O)NC2CC2)c1 9745112 ZAGVONBEYNGLTD-UHFFFAOYSA-N 460.943 2.680 0 40 JFAB Cc1cc(C)nc(SCC(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)n1 9883404 UBWFFJPOUFYKBL-UHFFFAOYSA-N 499.014 2.805 0 40 JFAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)C3CCN(S(=O)(=O)N(C)C)CC3)cc2)c1 10331590 GXHHKBNRCXAPRV-UHFFFAOYSA-N 494.639 2.561 0 40 JFAB COc1ccccc1[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1nccn1C 12601953 JBYOXZIWILLOTB-JOCHJYFZSA-N 486.569 2.874 0 40 JFAB COc1ccc2cc(CN(CCCO)C(=O)c3cc(OC)c(OC)c(OC)c3)c(=O)[nH]c2c1 12644699 XSGRMVKJEFTYAL-UHFFFAOYSA-N 456.495 2.587 0 40 JFAB O=C(CNC(=O)c1cccc(Br)c1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 12697088 WEZNATRXMHSJRP-UHFFFAOYSA-N 466.357 2.602 0 40 JFAB CN(C)S(=O)(=O)c1cccc(COC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)c1 12778877 YMGXAKBVPUYYBH-UHFFFAOYSA-N 455.536 2.730 0 40 JFAB COc1cccc(NC(=O)N2CCC(NC(=O)[C@@H](Cc3ccccc3F)NC(C)=O)CC2)c1 13085183 WKZFDCDZKNCFRB-JOCHJYFZSA-N 456.518 2.694 0 40 JFAB C[C@H]1Sc2ccc(C(=O)N3CCN(S(=O)(=O)c4ccccc4Cl)CC3)cc2NC1=O 15699612 LFUQXZUTAWWFEM-CYBMUJFWSA-N 465.984 2.919 0 40 JFAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)O[C@@H](C)C(=O)NC(=O)NC3CCCC3)cc2)C1 15848862 RJXNGQDPTCNOPZ-BBWFWOEESA-N 479.599 2.667 0 40 JFAB O=C1C[C@@H](C(=O)Nc2ccc(Oc3ccccc3)cc2)NC(N2CCN(c3ccccn3)CC2)=N1 16957407 JCHFBHMGOVBPSP-QFIPXVFZSA-N 470.533 2.879 0 40 JFAB COc1ccc(S(=O)(=O)NC[C@H](c2cccnc2)S(=O)(=O)c2cccs2)c(C)c1 19797323 UFEINGZJMZCDSA-GOSISDBHSA-N 452.579 2.954 0 40 JFAB COCCCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2C)CC1 19867708 BOFASLZTRGSIFT-UHFFFAOYSA-N 487.622 2.942 0 40 JFAB COC(=O)c1ccc(CS(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)cc1 20490902 IJJRCGQXLXQXAY-UHFFFAOYSA-N 461.521 2.611 0 40 JFAB Cc1ccc([C@H](CNC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)N2CCN(C)CC2)o1 22938470 ZHZXQUMYMMHENF-IBGZPJMESA-N 452.511 2.733 0 40 JFAB C[C@@]1(C2CC2)NC(=O)N(CC(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1=O 24132493 XZGJVEBSHDPMCM-SANMLTNESA-N 482.531 2.919 0 40 JFAB Cc1cc(C)c2nc(NC(=O)c3ccc(S(=O)(=O)N[C@@H]4CCS(=O)(=O)C4)cc3)sc2c1 24761583 VMLWQYYZYDAPOO-OAHLLOKOSA-N 479.605 2.631 0 40 JFAB Cc1ccc(NC(=O)CSc2ccccc2C(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1 24972379 KIPYQMXTRJBPOS-FQEVSTJZSA-N 487.647 2.671 0 40 JFAB CC(C)[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)OCc1cc(=O)n2ccsc2n1 32910732 KQAADTQLYVRLMH-MRXNPFEDSA-N 489.497 2.821 0 40 JFAB CC[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnc(C)s3)CS[C@H]12)c1ccccc1 35678212 KUFARVJVCDJSND-SPYBWZPUSA-N 490.632 2.871 0 40 JFAB COc1ccc(CCNC(=O)Cn2c(=O)n(-c3ccccc3C)c(=O)c3sccc32)cc1OC 67217819 AAMBBEPJCPWKDR-UHFFFAOYSA-N 479.558 2.898 0 40 JFAB O=C(C[C@@H](Cn1cnnn1)c1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 95478883 CBOFDNONVZVCGU-IBGZPJMESA-N 468.945 2.574 0 40 JFAB O=C(COc1ccc(F)cc1)N1CCN(C(=O)c2nnn3c2CO[C@@H](c2ccc(Cl)cc2)C3)CC1 97151719 NUHXGDDBVXNHRW-OAQYLSRUSA-N 499.930 2.706 0 40 JFAB CCOc1ccc(-c2noc(CN3N=N[C@@H]4C(=O)N(c5ccc(C)cc5)C(=O)[C@H]43)n2)cc1OC 101272272 FDXDGYRLLFLSJC-PMACEKPBSA-N 462.466 2.946 0 40 JFAB COC(=O)[C@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C/c3cc(Cl)cc(Cl)c3O)c(=O)n12 102813647 LFMORCUBRZHHQC-ODDHPENTSA-N 491.352 2.871 0 40 JFAB Cc1cccc(CN(C(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)[C@H](C)C(=O)NC(C)(C)C)c1 222738545 CEMULSYTTLXJFI-NRSPTQNISA-N 453.583 2.968 0 40 JFAB Cc1n[nH]c(SCCNC(=O)c2ccc3c(c2)C[C@H](C)N3S(=O)(=O)c2ccccc2)n1 225849717 ZTNYZPPJUOGVTO-AWEZNQCLSA-N 457.581 2.775 0 40 JFAB C[C@@H](Oc1cc2occ(-c3ccc(OCC(=O)O)cc3)c(=O)c2cc1O[C@H](C)C(=O)O)C(=O)O 263583602 MNCOFOFVECXTNY-VXGBXAGGSA-N 472.402 2.627 0 40 JFAB Cc1cccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NC[C@H]4CCCO4)CC3=O)cc2)c1C 408614318 ATZFOSLEATXJMI-SIKLNZKXSA-N 465.550 2.969 0 40 JFAB CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(C(=O)OCC)cc3)C2)cc1 408650094 ANBPUTQHCOXCAM-IBGZPJMESA-N 496.516 2.965 0 40 JFAB COc1cc([C@H](CC(=O)N[C@H](C)c2nnc3ccccn23)c2oc(C)cc(=O)c2O)ccc1O 524730082 VCHKQVXGRSRROU-ZBFHGGJFSA-N 464.478 2.810 0 40 JFAB biogenic CNc1cc(N2CCC[C@@](O)(CNCc3cccc(OCCN4CCCCC4)c3)C2)ncn1 585273906 SVPOYHYQSRVYGE-RUZDIDTESA-N 454.619 2.504 0 40 JFAB COc1cc(CN2CC[C@H](O)[C@@](O)(COc3ccc(F)cc3)C2)ccc1OCCCn1cccn1 585281043 VMPXHMJNTAHRRB-UIOOFZCWSA-N 485.556 2.877 0 40 JFAB COc1ccc(CNC(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)cc1 1103852 OZPOPFQGCXCDMV-UHFFFAOYSA-N 468.531 2.978 0 40 JFAB CCCCn1c(SCC(=O)NCc2ccccc2OC)nc2cc(S(N)(=O)=O)ccc21 2629641 DUOHUSJGAKBIRA-UHFFFAOYSA-N 462.597 2.901 0 40 JFAB CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2C(=O)NCc2ccc3c(c2)OCO3)cc1 3432717 YRWIEKMMKQAIKO-UHFFFAOYSA-N 481.530 2.848 0 40 JFAB CCOC(=O)[C@@H](CCc1ccccc1)N[C@@H]1CS[C@H](c2cccs2)CN(CC(=O)O)C1=O 3875057 FIQOFIRCTOWDOW-GGPKGHCWSA-N 476.620 2.972 0 40 JFAB in-vitro O=C(OC[C@@H](O)[C@@H](OC(=O)c1ccccc1)[C@@H](CO)OC(=O)c1ccccc1)c1ccccc1 5341339 IAFOPYWMWUXJTB-DNVJHFABSA-N 464.470 2.648 0 40 JFAB O=C(OCC(=O)N1N=C(c2cccs2)C[C@H]1c1ccco1)c1ccccc1CN1C(=O)CNC1=O 8993926 JZHUECYNTXXQNO-SFHVURJKSA-N 492.513 2.928 0 40 JFAB CCn1c(COC(=O)c2cccc3ncccc23)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9219752 CRAANDJNVHDXPL-UHFFFAOYSA-N 480.546 2.982 0 40 JFAB CCOC(=O)C1=C(CSc2nnc(-c3cccs3)n2C[C@@H]2CCCO2)NC(=O)N[C@H]1C 9284827 ZGGFFHXLKPAGJB-STQMWFEESA-N 463.585 2.796 0 40 JFAB O=C(CSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2o1)NCc1ccccc1Cl 9613323 UTRWPONKWSDAHA-UHFFFAOYSA-N 481.983 2.911 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2cccc(-c3nnnn3C3CC3)c2)cc1 9709626 LFTMIOCRWCJIJN-FQEVSTJZSA-N 452.540 2.775 0 40 JFAB O=C(C[C@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1 9713642 SSMZLCITOZXCTO-HXUWFJFHSA-N 480.546 2.768 0 40 JFAB CCc1ccc(NC(=O)C(=O)NCC[C@H]2CCCCN2S(=O)(=O)c2ccc(OC)cc2)cc1 9745658 XOJQMEJUHRRXRR-HXUWFJFHSA-N 473.595 2.946 0 40 JFAB O=C(NCCc1ccc(F)cc1)C(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1 9747536 FTATYIUSZQSRFP-FQEVSTJZSA-N 496.004 2.888 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCc3cc(C(=O)Nc4ccc(S(N)(=O)=O)cc4)ccc32)cc1 10119409 KRFHCNTYAKFARN-UHFFFAOYSA-N 471.560 2.646 0 40 JFAB CCOc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(C(=O)OC)Nc3nnnn32)ccc1O 10231963 CRKMSPFSASZADP-GOSISDBHSA-N 455.858 2.756 0 40 JFAB O=C(Nc1ccccc1)C1CCN(C(=O)CSc2ccc(S(=O)(=O)N3CCCC3)cn2)CC1 10671552 DCDLFFQYNDCNPF-UHFFFAOYSA-N 488.635 2.836 0 40 JFAB C[C@H](CC(=O)N1CCN(c2ccccn2)CC1)CC(=O)N1CCN(c2ccccc2F)CC1 12362808 BHZPNMDPFVIVSD-FQEVSTJZSA-N 453.562 2.634 0 40 JFAB CCCn1cnc2c1CN(S(=O)(=O)c1cccc3c(N(C)C)cccc13)[C@H](C(=O)OC)C2 12530318 HKWHYTWLKSMZSH-FQEVSTJZSA-N 456.568 2.801 0 40 JFAB biogenic,in-vitro COc1cccc([C@H](NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c2nccn2C)c1 12629188 KWJJQIWYOVJSRF-QFIPXVFZSA-N 468.579 2.735 0 40 JFAB C[C@@H](Sc1nc(CN2CCOCC2)nc2ccccc12)C(=O)NCc1ccc2c(c1)OCO2 12750499 SXWWRDPRVRNASD-MRXNPFEDSA-N 466.563 2.988 0 40 JFAB CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N[C@H](C)c3ccc(Br)cc3)cc2)CC1 12781721 KUNPGEUYUBPMGI-OAHLLOKOSA-N 494.411 2.793 0 40 JFAB CC[S@](=O)c1ccccc1C(=O)O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 12908370 WRWTXHBQXPEQLD-AZYRPFHASA-N 478.592 2.783 0 40 JFAB COc1cccc(NC(=O)N2CCC(NC(=O)[C@@H](Cc3ccc(F)cc3)NC(C)=O)CC2)c1 13084812 ZTMLRHRDQNNYSA-JOCHJYFZSA-N 456.518 2.694 0 40 JFAB CCCCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NCCOC)c1ccc(OC)c(OC)c1 13509238 QAPGPUOVBNBFMY-DEOSSOPVSA-N 483.569 2.581 0 40 JFAB COc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(F)ccc3OC)C2)c(OC)c1 13580736 LALPOIBBSJKZST-AWEZNQCLSA-N 452.504 2.891 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)cc1 14237998 LKOXLUPJFHJQSZ-NRFANRHFSA-N 487.578 2.838 0 40 JFAB O=S(=O)(c1ccc(F)cc1)N1CCC[C@@H](c2nc(O)c3nnn(Cc4ccc(F)cc4)c3n2)C1 15907259 UKQYVXYCMJEBRU-OAHLLOKOSA-N 486.504 2.822 0 40 JFAB CCOC(=O)c1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3ncccc32)cc1 17306558 VVOSPWOMDCDKJC-UHFFFAOYSA-N 476.464 2.561 0 40 JFAB O=C(COC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)Nc1cccc2nsnc12 19077206 MZFJCPMUTBXQRX-UHFFFAOYSA-N 469.548 2.983 0 40 JFAB CC(C)NC(=O)NCc1ccc(C(=O)OCC(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1 19298751 CEJRZYLVMMUYBA-UHFFFAOYSA-N 470.570 2.846 0 40 JFAB CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(NC[C@H]5CCCO5)nnnc4c23)CO1 19708548 XFWHWCXLNWQSBR-CYBMUJFWSA-N 456.572 2.913 0 40 JFAB COCCNC(=O)c1ccccc1NC(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O 19856769 UNRVYXGUTTYTGV-UHFFFAOYSA-N 474.366 2.774 0 40 JFAB COCCNS(=O)(=O)c1ccc(OCC(=O)N[C@@H](C)c2ccccc2OC)c(Cl)c1 20023221 KMYXFNLSXYYNBB-AWEZNQCLSA-N 456.948 2.530 0 40 JFAB COc1ccc([C@H](C)NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1OC 20024597 RQYPSFVEKFAPDI-KRWDZBQOSA-N 462.568 2.535 0 40 JFAB CCN1CCN(CCc2nc3cc(NC(=O)COc4ccc(OC)cc4)ccc3n2C)CC1 20533406 UMMRIOXDJDYAGL-UHFFFAOYSA-N 451.571 2.779 0 40 JFAB Cc1ccc(Cl)cc1NC(=O)Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2nn(C)cc21 21730694 UBYMFCZHDAZXNW-UHFFFAOYSA-N 455.877 2.685 0 40 JFAB CCCCn1c(N)c(N(CC(C)C)C(=O)CSc2nc(-c3ccc(C)cc3)n[nH]2)c(=O)[nH]c1=O 23078456 XMAWUOFUTUCJAL-UHFFFAOYSA-N 485.614 2.794 0 40 JFAB COc1ccccc1N1C[C@H](C(=O)Nc2cc(C(C)(C)C)nn2[C@H]2CCS(=O)(=O)C2)CC1=O 23360963 AMYUFCGMUIYSHI-CVEARBPZSA-N 474.583 2.540 0 40 JFAB O=C(c1ccccc1SC[C@@H]1CCCO1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 23717912 KKTWOSYYUIMBBD-SFHVURJKSA-N 470.620 2.985 0 40 JFAB Cc1ccc(S(=O)(=O)N(CC(=O)N2C[C@H](C(=O)N(C)C)Oc3ccccc32)Cc2ccco2)cc1 25065432 GTOWXCWEZZXJNQ-HSZRJFAPSA-N 497.573 2.661 0 40 JFAB COc1ccc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCOCC3)c2)c(OC)c1 26117084 HVZBEGIJBKFDOX-UHFFFAOYSA-N 452.554 2.699 0 40 JFAB CN(CC(=O)Nc1cccc(F)c1)C(=O)c1cccc(C(=O)N(C)CC(=O)Nc2cccc(F)c2)n1 30887226 UVFYJQDXUILDCU-UHFFFAOYSA-N 495.486 2.781 0 40 JFAB COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCc2nc[nH]c2[C@H]1c1ccc(OC)c(OC)c1 32124482 LSSGDFFBBCHNRF-WMZHIEFXSA-N 464.522 2.868 0 40 JFAB biogenic Cc1ccc(CCC(=O)N2CCN(S(=O)(=O)c3cc4c(cc3Cl)NC(=O)CO4)CC2)c(C)c1 32899123 CPJWGMHFIHPNQC-UHFFFAOYSA-N 491.997 2.753 0 40 JFAB Cc1cc(Br)ccc1NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1 32957678 MNCDLAJFHBFECY-UHFFFAOYSA-N 469.357 2.796 0 40 JFAB O=C(O)Cn1cc([C@H](C(=O)O)N2CCN(Cc3ccccn3)CC2)c2ccc(Br)cc21 36359579 OJWLDIFPTZYIEO-OAQYLSRUSA-N 487.354 2.827 0 40 JFAB O=C(C[C@H]1N=C(O)N(Cc2ccc3c(c2)OCO3)C1=O)Nc1ccc(OC(F)(F)F)cc1 36594956 DXIPXLWUZQDHPF-CQSZACIVSA-N 451.357 2.968 0 40 JFAB COC(=O)C1=C(CN2CCN(c3cccc(C)c3C)CC2)NC(=O)N[C@H]1c1ccc(OC)cc1 57414830 KAMGWIIFLBZEAB-DEOSSOPVSA-N 464.566 2.915 0 40 JFAB COc1cc([C@@H]2NC(=S)N[C@@](O)(C(F)(F)F)[C@H]2C(=O)c2ccccc2)cc(OC)c1O 57531375 XVWVPEYKFVDXHE-VCBZYWHSSA-N 456.442 2.678 0 40 JFAB COc1cccc(CC(=O)Nc2cccc(S(=O)(=O)NCCNC(=O)OC(C)(C)C)c2)c1 58083241 LWXDQQKFMWNAPK-UHFFFAOYSA-N 463.556 2.679 0 40 JFAB CCc1ccc(C(=O)NCC(C)(C)N2C[C@@H](C)C[C@@H](C)C2)cc1S(=O)(=O)N1CCOCC1 58218337 ZPDGJQGSBXZENL-KDURUIRLSA-N 465.660 2.756 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cccc(N2NC(=O)[C@H]3CC=CC[C@H]3C2=O)c1 62588310 GOEPYCRZRPKYRW-DLBZAZTESA-N 479.489 2.703 0 40 JFAB CCC[C@@H](C)NC(=O)[C@@H]1CCCN(CCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)C1 62613428 CENZDJFXGCBZDC-IAGOWNOFSA-N 487.066 2.936 0 40 JFAB COc1ccc(CCN2CC(=O)N(c3ccc(Br)cc3)[C@H]3CS(=O)(=O)C[C@@H]32)cc1 63376231 SSTCSROMOXGRFQ-PMACEKPBSA-N 479.396 2.515 0 40 JFAB COc1ccc([C@@H]2Cn3nnc(C(=O)N4CCN(C(=O)C5(c6ccccc6)CC5)CC4)c3CO2)cc1 97151905 RIDCBBHUWCAVPJ-QHCPKHFHSA-N 487.560 2.574 0 40 JFAB COc1ccc(CN2CCN(Cc3c(O)occ(CN4CCCCC4)c3=O)CC2)c(OC)c1OC 101372739 SCOPGNHEYMNAHV-UHFFFAOYSA-N 487.597 2.675 0 40 JFAB Cc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@@H]([C@@H]5C(=O)N(CCC(=O)O)C(=O)[C@H]54)[C@H]23)cc1 169702459 MKXYAQWMYZNEGM-FHAXFVPMSA-N 470.572 2.693 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O 222960407 WZKBCGAAPWSMKE-JOCHJYFZSA-N 475.611 2.795 0 40 JFAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 222984012 YMEHBLDSIFBQDZ-FQEVSTJZSA-N 459.612 2.949 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 223660050 DQGKUZTZFYPASM-IBGZPJMESA-N 459.612 2.877 0 40 JFAB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)cc1OC 223779433 ITFYJNSAEPPQEX-UHFFFAOYSA-N 475.567 2.589 0 40 JFAB COc1ccc(OCCNC(=O)[C@@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)cc1 224231013 RPJJEHLIMNDNQP-DEOSSOPVSA-N 482.558 2.988 0 40 JFAB CS(=O)(=O)N1C[C@@H](C(=O)Nc2nnc(SCc3ccccc3)s2)Oc2ccccc21 224281205 HAIMGWDONUUDHC-INIZCTEOSA-N 462.578 2.996 0 40 JFAB O=S(=O)(NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc2ccccc2c1 224302070 GJSNDRXQVHJQEV-UHFFFAOYSA-N 460.577 2.982 0 40 JFAB Cc1cccc(CS(=O)(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1 224387473 UPGNQJHKZYZHDI-UHFFFAOYSA-N 452.598 2.668 0 40 JFAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 225414872 VJGQKUSCAIFLAH-HSZRJFAPSA-N 489.638 2.958 0 40 JFAB CCN1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(OC)c(Cl)c3)cc2)CC1 408562359 ZGIPRECAMTYITJ-UHFFFAOYSA-N 467.975 2.692 0 40 JFAB Cc1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3cccc(Cl)c3Cl)CC2=O)cc1 408655222 LQIIBGUAUMFWLX-CQSZACIVSA-N 464.305 2.977 0 40 JFAB CCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cc(OC)ccc3OC)CC2=O)cc1 408664404 ZOHQGDJHMMSJQM-QGZVFWFLSA-N 484.505 2.805 0 40 JFAB Cc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(Cl)cc3Cl)C2)cc1 408664450 ZRAGBHLFDVDQSY-ZDUSSCGKSA-N 464.305 2.977 0 40 JFAB COC(=O)c1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3C)n2C)c1 409170686 WQJSKZZFHMTTFF-UHFFFAOYSA-N 453.524 2.571 0 40 JFAB CN(C[C@H]1COC2(CN(C(=O)Nc3ccc(F)c(F)c3)C2)CS1(=O)=O)C1CCCCC1 2332242961 OKGXSEDYYQSWRS-KRWDZBQOSA-N 457.543 2.629 0 40 JFAB COc1ccc(OCC(=O)N2CCN(C(=O)COc3ccc(Br)cc3)CC2)cc1 4034896 GZQNRHADMHEPNR-UHFFFAOYSA-N 463.328 2.586 0 40 JFAB COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccncc2)n1CCCN(C)C 6878661 YEEAGRGEWIJMIF-UHFFFAOYSA-N 454.556 2.809 0 40 JFAB Cc1ccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)n2)cc1 8868387 HLKAPWHXXKEBPJ-UHFFFAOYSA-N 452.536 2.968 0 40 JFAB CNC(=O)[C@H](C)Sc1nnc(-c2cccc(S(=O)(=O)N3CCCC3)c2)n1-c1ccccc1 9208802 SVOVRCMPUZAIQH-INIZCTEOSA-N 471.608 2.945 0 40 JFAB COc1ccc(C(=O)OCC(=O)c2ccc(Br)cc2)cc1S(=O)(=O)NC1CC1 9257209 CPPHMRKTIILABT-UHFFFAOYSA-N 468.325 2.938 0 40 JFAB CCOc1ccc(CN(C)C(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1OC 9318318 NCYDKZMVKQRROL-XYOKQWHBSA-N 474.579 2.787 0 40 JFAB CCCn1c(CSc2nnc(C3CC3)n2C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9366901 WLABXNMLJKSNLG-UHFFFAOYSA-N 476.628 2.765 0 40 JFAB COc1cc(/C=C/C(=O)N2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)cc(OC)c1OC 9390543 ZGVDGFNMHUDYQL-BQYQJAHWSA-N 482.505 2.537 0 40 JFAB C[C@H](NC(=O)CN1C(=O)N[C@](C)(c2ccc(OC(F)F)cc2)C1=O)c1ccc2c(c1)OCCO2 9465901 AMRRHWPDDHLCHK-ZAMGYDSWSA-N 475.448 2.704 0 40 JFAB COc1ccc(C2=NN3[C@H](C2)c2ccccc2OC32CCN(S(C)(=O)=O)CC2)cc1OC 9497348 WKXSKAHJZDLPFH-LJQANCHMSA-N 457.552 2.999 0 40 JFAB COCCNC(=O)NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1 9508756 AJFPSOXBQRQMNU-UHFFFAOYSA-N 464.906 2.743 0 40 JFAB CSCC[C@@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)Nc1sccc1C(N)=O 9510328 AYHPAZDUHQUOPM-CQSZACIVSA-N 469.972 2.534 0 40 JFAB Cc1cc(C(=O)COC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c(C)n1Cc1ccco1 9663274 WKQITKXCLXKXJK-UHFFFAOYSA-N 486.546 2.807 0 40 JFAB Cc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)c2ccccc2n1 9712919 NTANFDLMAAXMGS-UHFFFAOYSA-N 467.547 2.851 0 40 JFAB CNC(=O)[C@H]1CN(CC(=O)N[C@@H](c2ccc3c(c2)OCCCO3)C(C)C)c2ccccc2O1 9847639 ACLOUXZFBQUOBV-ISKFKSNPSA-N 453.539 2.675 0 40 JFAB CCOc1cc2c(cc1CNC(=O)Cn1cnc3c(cnn3-c3ccccc3)c1=O)O[C@H](C)C2 9875313 PDHTWVSMTSPDAK-MRXNPFEDSA-N 459.506 2.621 0 40 JFAB CC(C)c1ccc([C@]2(C)NC(=O)N(CC(=O)N(C3CCCC3)[C@@H]3CCS(=O)(=O)C3)C2=O)cc1 9876957 ZEYUWBXUGWPHQN-YKSBVNFPSA-N 475.611 2.535 0 40 JFAB O=C(NC1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)CC1)c1ccccc1 10782644 VLYMNVOGTJNSKU-IBGZPJMESA-N 473.570 2.647 0 40 JFAB C[C@H](NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccc2c(c1)OCO2 11455696 XWHVQFYWFXFSPF-INIZCTEOSA-N 474.535 2.624 0 40 JFAB Cc1nc2ncnn2c(C)c1CCC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 12684285 PHNPMKYAITVXTK-UHFFFAOYSA-N 456.572 2.877 0 40 JFAB COc1cc(C(=O)O[C@H](C)C(=O)c2c[nH]c3ccccc23)ccc1OCC(=O)N1CCOCC1 12689718 AKXSFTILVSQOSO-MRXNPFEDSA-N 466.490 2.842 0 40 JFAB COc1ccc([C@H](CNC(=O)c2ccccc2SC[C@]2(C)NC(=O)NC2=O)N2CCCC2)cc1 12752713 VZGIHTJUZPLNOU-CPJSRVTESA-N 482.606 2.952 0 40 JFAB CCOC(=O)C1=C(COC(=O)c2cn(-c3ccc(F)cc3)nc2-c2cccc(OC)c2)NC(=O)NC1 12980461 OKHAQJDSJPSNTR-UHFFFAOYSA-N 494.479 2.974 0 40 JFAB O=C(NCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1)C1CCCCC1 15932995 SOYHOSSZOCTJJE-UHFFFAOYSA-N 495.951 2.888 0 40 JFAB O=C(O)CC[C@H]1N[C@@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]12 16010352 JMTBODRVADDHBD-SAQZZPNQSA-N 488.327 2.779 0 40 JFAB Cc1ccc(C)c(NC(=O)Cn2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)c3ncccc32)c1 17026375 WDNNGDKHEXNRIB-UHFFFAOYSA-N 458.474 2.591 0 40 JFAB COc1ccccc1NC(=O)CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1cc(C)ccc1C 17026668 CSOHVVWSIDPVOK-UHFFFAOYSA-N 492.561 2.591 0 40 JFAB COc1ccc(C(=O)CSC[C@H](O)[C@@H](O)CSCC(=O)c2ccc(OC)cc2)cc1 19625365 AVHJLHJSIFSSLU-VXKWHMMOSA-N 450.578 2.958 0 40 JFAB Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(Cc4ccccc4)CC3)cc2c1 19826215 BFZUGBLLPBMQDX-JYFHCDHNSA-N 499.619 2.909 0 40 JFAB CCOCCCNC(=S)N(CCCN1CCOCC1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 19940998 PBWZKOZPKGVXSM-UHFFFAOYSA-N 474.671 2.970 0 40 JFAB CCS(=O)(=O)N(C)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)cc1 20047975 SGYSAWUXUUUQRM-UHFFFAOYSA-N 474.564 2.921 0 40 JFAB CCOc1ccc(S(=O)(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1C 22227853 LAJLROTZIXROMC-UHFFFAOYSA-N 452.598 2.699 0 40 JFAB CC(C)C(=O)N1CCC(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)c2)CC1 23132270 HMMIHPMMKQZOKT-IYBDPMFKSA-N 486.034 2.515 0 40 JFAB Cc1ccc(S(=O)(=O)N(CC(=O)N2C[C@@H](C(=O)N(C)C)Oc3ccccc32)Cc2ccco2)cc1 25065426 GTOWXCWEZZXJNQ-QHCPKHFHSA-N 497.573 2.661 0 40 JFAB COc1ccc([C@H](CNC(=O)CSc2nnc(C)n2-c2ccccc2)N2CCOCC2)cc1 32969192 SDIWDBBHJDPRLX-QFIPXVFZSA-N 467.595 2.866 0 40 JFAB Cc1ccccc1-c1nn2c(=O)cc(CN3CCN(S(=O)(=O)c4cccs4)CC3)nc2s1 41077589 VIAVXQAPKPPYFB-UHFFFAOYSA-N 487.632 2.694 0 40 JFAB Cc1cccc(Sc2nccn3c(=O)n(CC(=O)N4CCN(c5ccc(F)cc5)CC4)nc23)c1 49008837 FDAIHKPOXPQILI-UHFFFAOYSA-N 478.553 2.839 0 40 JFAB CCOc1ccc(S(=O)(=O)NC[C@@H](C)NS(=O)(=O)c2ccc(OCC)c(C)c2)cc1C 54363287 IHBFWSOSQYFCPR-QGZVFWFLSA-N 470.613 2.746 0 40 JFAB COC(=O)c1ccc(NC(=O)Cn2c(=O)n(-c3ccccc3OC)c(=O)c3sccc32)cc1 57490876 HIVKLSCTFRCFES-UHFFFAOYSA-N 465.487 2.648 0 40 JFAB CCOC(=O)C1CCN([C@@H](c2cc3cc(OC)ccc3[nH]c2=O)c2nnnn2C(C)(C)C)CC1 57531012 YJHWVNNCAVNVTL-FQEVSTJZSA-N 468.558 2.643 0 40 JFAB CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)CN[C@](C)(C(N)=O)c2ccccc2)cc1 58163275 BZJDNFPRFWDKCJ-DEOSSOPVSA-N 472.611 2.569 0 40 JFAB O=C(CSCc1ccccc1)Nc1ccc(-n2nnc(C(=O)NCC(F)(F)F)n2)cc1 71004796 NZOUKAFXYPGTGN-UHFFFAOYSA-N 450.446 2.826 0 40 JFAB O=C(CN1N=C(c2nc(-c3ccc4c(c3)OCO4)no2)CCC1=O)Nc1ccc(F)c(F)c1 71328421 FSXWYIJNZIUGSW-UHFFFAOYSA-N 455.377 2.709 0 40 JFAB O=C(Oc1ccccc1)N1CCC(CNS(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)CC1 90645940 IUAIWQDCTALPCB-UHFFFAOYSA-N 469.563 2.711 0 40 JFAB COc1ccc([C@@H]2[C@H](C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c3ccccc3C(=O)N2C)cc1 95479629 CXAKGPODUMBUCD-DNQXCXABSA-N 493.585 2.612 0 40 JFAB C[C@@H](Sc1nc2c(c(=O)n(Cc3ccccc3)c(=O)n2C)n1Cc1ccccc1)C(=O)O 96306371 GCKDTWBZJNDGOA-OAHLLOKOSA-N 450.520 2.559 0 40 JFAB 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2.637 0 40 JFAB COc1ccc(CN(C)[C@H]2CN(CC(=O)Nc3ncc(Cc4ccccc4)s3)C[C@@H]2O)cc1 257261726 LINYMBCKPBLTOM-GOTSBHOMSA-N 466.607 2.858 0 40 JFAB COc1cccc(N(CCCC(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)c1 260926580 JBBOTZRDEROEPS-MRXNPFEDSA-N 468.597 2.522 0 40 JFAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 260955305 KJVISEWJHAMUOJ-RTWAWAEBSA-N 488.654 2.940 0 40 JFAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 260996746 QWQOJHYBNWVVNB-RTWAWAEBSA-N 488.654 2.940 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(=O)OC)cc3)c(=O)n2[C@H]1c1ccc(F)cc1 408808832 GEPUFXIFDZWUJL-FNGUVFISSA-N 480.517 2.724 0 40 JFAB C[C@H]1CCCN(S(=O)(=O)c2cc(C(=O)N[C@@H]3CC(=O)N(c4ccccc4Cl)C3)n(C)c2)C1 518695084 PQUZGIOJSHKJGY-JKSUJKDBSA-N 479.002 2.634 0 40 JFAB O[C@]1(COc2ccc(Cl)cc2)COCCN(Cc2ccc(OCCN3CCOCC3)cc2)C1 585274152 WUJINVDERKBMBX-VWLOTQADSA-N 477.001 2.693 0 40 JFAB CN(Cc1ccccc1)C(=O)CNC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 614911233 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CC[C@@H](C(=O)Nc1ccccc1C(=O)N1CCOCC1)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714852 DVDNEDOPHDZCSG-FQEVSTJZSA-N 479.986 2.996 0 40 JFAB O=S(=O)(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(Br)cc1 13948385 MDZCCGYZKORBQO-UHFFFAOYSA-N 469.342 2.841 0 40 JFAB COc1ccc(C(=O)Nc2ccccc2Br)cc1S(=O)(=O)N1CCOCC1 14291866 SGBJBROVZPUSDU-UHFFFAOYSA-N 455.330 2.731 0 40 JFAB NS(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)c3cccc(Br)c3)CC2)cc1 15172266 LOIDWNDSEDYYPF-UHFFFAOYSA-N 466.357 2.587 0 40 JFAB Cc1cc(C)nc(-n2cc([C@@H]3NC(=O)N[C@@](O)(C(F)(F)F)[C@@H]3C(=O)c3ccccc3)c(C)n2)n1 15229602 ZNXVANKPHMKNAI-FIKGOQFSSA-N 474.443 2.691 0 40 JFAB COc1ccc(C(=O)Nn2c(C)nc3ccccc3c2=O)cc1S(=O)(=O)N1CCCCCC1 15993941 GRHNKENLIFYCBC-UHFFFAOYSA-N 470.551 2.662 0 40 JFAB COc1ccc(Cc2nn3c(=S)n(CC(=O)Nc4ccc(C)c(C)c4)nc3[nH]c2=O)cc1 16778141 GJNJKCUKWDLKJE-UHFFFAOYSA-N 450.524 2.804 0 40 JFAB Cc1cc(C)cc(NC(=O)CSc2nnc(Cc3cc(=O)[nH]c(=O)[nH]3)n2-c2cccc(C)c2)c1 17135570 GCLYUYVVKVGVFY-UHFFFAOYSA-N 476.562 2.891 0 40 JFAB Cc1ccc2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4ccccc4)CC3)c(=O)[nH]c2c1 19222004 UJECIYMPNYDGDP-DHLKQENFSA-N 485.592 2.914 0 40 JFAB COC(=O)c1cc2c(=O)n(-c3ccc(S(=O)(=O)NC(=O)c4ccccc4)cc3)ccc2nc1C 19821650 URLWIELAUGATDY-UHFFFAOYSA-N 477.498 2.599 0 40 JFAB O=C(NC[C@@H]1CCCO1)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1 19867607 SSBOJBBKIIHHTE-NRFANRHFSA-N 485.606 2.776 0 40 JFAB Nc1c(C(=O)NCc2ccc3c(c2)OCO3)c2nc3ccccc3nc2n1CCCN1CCOCC1 20391189 NRVYOMDZKFIHNC-UHFFFAOYSA-N 488.548 2.548 0 40 JFAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)N(CC(C)C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 21589196 ATEUITVURHQLTB-FQEVSTJZSA-N 467.570 2.728 0 40 JFAB CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)Nc3ccccc3F)CC2)cc1 24753364 HHGGKGPKFBRBGC-MRXNPFEDSA-N 476.526 2.999 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3C(=O)N3CCOCC3)CC2)cc1 27973834 ZWHXBABTCRNSFZ-UHFFFAOYSA-N 471.579 2.507 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NC[C@@H](c3ccco3)N3CCCC3)C2)cc1 36395133 ITTIWIKMQXEHGY-RXVVDRJESA-N 461.584 2.642 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3cccc(OC)c3)CC2)NC(=O)N[C@H]1c1cccc(OC)c1 57414768 MUOWMNPHKWYDBH-DEOSSOPVSA-N 480.565 2.697 0 40 JFAB Cc1ccc(S(=O)(=O)NCCNC(=O)c2cccc(C)c2NC(=O)c2ccncc2)cc1 58162541 JZCVCMSMSGYOTI-UHFFFAOYSA-N 452.536 2.659 0 40 JFAB COc1ccc(NC(=O)[C@@H]2C[C@H](CCC(N)=O)N[C@@]23C(=O)Nc2c(C)cc(Cl)cc23)cc1 64198348 DNDWTOVLINBWLH-FMKFIRIRSA-N 456.930 2.687 0 40 JFAB C[C@H](C(=O)Nc1ccc(I)cc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C1=O 101074389 XKYPHGACOFNKJF-AJDFSKMUSA-N 462.287 2.671 0 40 JFAB CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccccc1OC 101164132 JKIYRRNRPORNSE-UHFFFAOYSA-N 455.540 2.976 0 40 JFAB Cc1c(Cl)ccc2c1NC(=O)[C@@]21[C@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@H]2CCCN21 101344777 NFPIGKHDJZHKST-OQVWYGCZSA-N 465.893 2.808 0 40 JFAB Cc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3CC(=O)Nc3ccc(Br)cc3)C2=O)cc1C 101389266 PJZIAQZYDJETHO-MSOLQXFVSA-N 456.300 2.998 0 40 JFAB CN1C(=O)/C(=C/c2cn(CC(=O)NC[C@@H]3CCCO3)c3ccc(Br)cc23)N(C)C1=S 111673227 FFGJQXHMKUHCCD-VHXYRJIDSA-N 491.411 2.729 0 40 JFAB Cc1cc(NC(=O)[C@@H]2[C@H]3C(=O)N(CCC(C)C)[C@@H](C(=O)NCc4ccccc4)[C@@]34C=C[C@@]2(C)O4)no1 169300135 KTRDUBAGADPKCC-JKTXWULPSA-N 492.576 2.825 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 222938206 AREAKJFRHZRTRM-LJQANCHMSA-N 466.003 2.968 0 40 JFAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 223110872 ZOAOBMPJYFIUHK-ZWKOTPCHSA-N 493.601 2.932 0 40 JFAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 223252441 LIFXXKLTFNDIHH-GOSISDBHSA-N 463.575 2.925 0 40 JFAB Cc1ccc(OC[C@H](C)NC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1 223613565 XMCDFBDGDHEGQI-SFHVURJKSA-N 462.568 2.896 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 223795763 YLRUTULUSDRVRR-AWEZNQCLSA-N 487.956 2.938 0 40 JFAB CSc1ccc(S(=O)(=O)NCCOc2ccc(C)cc2C)cc1C(=O)N1CCOCC1 224323980 XYCQPQOEHFXZNQ-UHFFFAOYSA-N 464.609 2.855 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 224374831 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O=C(NCc1cccc(CN2CCOCC2)c1)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1 224736778 RRHNDLKGEYBVMI-UHFFFAOYSA-N 489.613 2.516 0 40 JFAB CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 225451032 IYFZFPJUQBWPPN-RTBURBONSA-N 485.606 2.596 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCCN3CCc4ccccc4C3)C2)cc1 260897527 IXKNVIVGNNFILE-QHCPKHFHSA-N 455.624 2.960 0 40 JFAB Cc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NC[C@@H]4CCCO4)CC3=O)cc2)cc1C 408615819 SNJZEMBNCYBQML-CVDCTZTESA-N 465.550 2.969 0 40 JFAB COC(=O)c1c(NC(=O)CN(c2cc(OC)ccc2OC)S(C)(=O)=O)sc2c1CCCC2 409131061 LPYDPQIRYPOCNK-UHFFFAOYSA-N 482.580 2.835 0 40 JFAB Cc1ccc(Cl)c(OC[C@@]2(O)CN(CC3(O)CCN(c4ccccc4F)CC3)CC[C@@H]2O)c1 585281077 DVNLAXHXLJHOSZ-ZCYQVOJMSA-N 478.992 2.996 0 40 JFAB COc1ccc([C@H](CC(=O)NCCn2cnc3ccccc3c2=O)c2oc(C)cc(=O)c2O)cc1 1547139619 VXCNOZXXMMYAEN-FQEVSTJZSA-N 475.501 2.711 0 40 JFAB biogenic COc1ccc(Cn2c3c(c(O)nc2=O)C[C@H](CC(=O)Nc2ccc(Cl)cc2)C(=O)N3)cc1 1548338391 YFCZYDIPLBRDMI-CQSZACIVSA-N 468.897 2.799 0 40 JFAB Cc1cc(Br)ccc1SCC(=O)OCC(=O)N1CCN(C(=O)c2ccco2)CC1 3229923 IWTRKGZVNLYZNB-UHFFFAOYSA-N 481.368 2.970 0 40 JFAB CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2c1CCCC2 3240273 ODZXEHGOYKSJII-UHFFFAOYSA-N 494.591 2.849 0 40 JFAB C[C@H](OC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)C(=O)NCc1ccc2c(c1)OCO2 3373021 UVOJKIBVOCNZHG-AWEZNQCLSA-N 476.441 2.666 0 40 JFAB COc1ccc(CNC(=O)Cn2c(=O)/c(=C/c3cccs3)s/c2=C\C(=O)C(C)(C)C)cc1 3378285 XIQOSZAMHPFJIT-TYGDXWFBSA-N 470.616 2.521 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nnc(Cc4ccccc4)n3C)CC2)c(C)c1 3451091 ZCPPABHSKFUEHW-UHFFFAOYSA-N 499.662 2.648 0 40 JFAB COc1ccc(NC(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2nnnc2SCc2ccco2)cc1 5396838 PTPUJGHDDQLGLV-BSDSXHPESA-N 459.484 2.523 0 40 JFAB biogenic,in-vitro COc1ccc(CN(C(=O)c2cc(=O)c3ccccc3o2)[C@H]2CCS(=O)(=O)C2)cc1OC 8612295 POQLKOLJFQJNRQ-INIZCTEOSA-N 457.504 2.640 0 40 JFAB COC(=O)c1ccc(NC(=O)C(=O)N2CCN(C(=S)Nc3cccc(C)c3C)CC2)cc1 8687080 VPKXHVANEILBNO-UHFFFAOYSA-N 454.552 2.570 0 40 JFAB CN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(c2ccccc2)=NN=3)c2ccccc21 8934263 CEBOFLFMCZPZBV-MBDQKHHZSA-N 450.523 2.712 0 40 JFAB CC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(CCc3ccc(F)cc3)C2)cc1 9190962 NJRXZZUXDGRXBY-SJLPKXTDSA-N 461.559 2.932 0 40 JFAB Cn1c(=O)c2c(ncn2C[C@H](COCc2cccc(F)c2)OCc2cccc(F)c2)n(C)c1=O 9310561 KEABOJGHZJSUGB-HXUWFJFHSA-N 470.476 2.514 0 40 JFAB Cn1c(=O)c2c(nc(NCCc3ccccc3)n2Cc2ccc(Br)cc2)n(C)c1=O 9434976 FJILKIXFVNVIJF-UHFFFAOYSA-N 468.355 2.899 0 40 JFAB biogenic COc1ccccc1NC(=O)[C@H](C)OC(=O)CCNS(=O)(=O)c1cccc(C(F)(F)F)c1 9466398 DNXBKKZBJHUSGA-ZDUSSCGKSA-N 474.457 2.953 0 40 JFAB COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)NC23CC4CC(CC(C4)C2)C3)CC1 9492886 MWMFGNBXFWLRLC-UHFFFAOYSA-N 460.596 2.959 0 40 JFAB COc1ccc(CC(=O)Nc2nc3c(C)cccc3s2)cc1S(=O)(=O)N1CCOCC1 9632272 JRYQOHHBGRRUPL-UHFFFAOYSA-N 461.565 2.815 0 40 JFAB Cc1cc(C(=O)COC(=O)Cn2c(C)csc2=O)c(C)n1C[C@@H]1COc2ccccc2O1 9635094 VYNMYHAHLSUEDR-QGZVFWFLSA-N 456.520 2.903 0 40 JFAB COc1ccc(Cl)cc1N([C@@H](C)C(=O)N1CCN(c2ccc(F)cc2)CC1)S(C)(=O)=O 9669012 VGQWBHGXADFDLH-HNNXBMFYSA-N 469.966 2.991 0 40 JFAB CC[C@@H](C)c1ccc(S(=O)(=O)N2CCc3cc(S(=O)(=O)N4CCOCC4)ccc32)cc1 9861786 IGZBOOPQSPIPKK-QGZVFWFLSA-N 464.609 2.972 0 40 JFAB COC(=O)C1=C(C(=O)c2ccc(Br)cc2)[C@H](c2cccc(OC)c2)n2nnnc2N1 10231984 LGXKMJJEFVJNHR-KRWDZBQOSA-N 470.283 2.769 0 40 JFAB CS(=O)(=O)N(Cc1c(Cl)cccc1Cl)c1ccc(C(=O)N2CCN(C=O)CC2)cc1 10284723 ULZSTJPMHNTXTO-UHFFFAOYSA-N 470.378 2.874 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)OCC(=O)c1ccc2c(c1)OCCO2 11475047 TZBNEJLXYCZYGV-UHFFFAOYSA-N 459.520 2.981 0 40 JFAB CCCCOC(=O)C[C@H]1C(=O)NCCN1C(=O)c1cc(Br)ccc1OCCC 12137770 VDABMPKULDTZGV-INIZCTEOSA-N 455.349 2.912 0 40 JFAB Cc1cnc2c(S(=O)(=O)N3CCC(NS(=O)(=O)c4cccs4)CC3)cccc2c1 12526810 XIWYSXVHFCKRLY-UHFFFAOYSA-N 451.595 2.736 0 40 JFAB CCOC(=O)c1ccc(N2C(=O)C[C@@H](Nc3ccc(C)c(S(=O)(=O)N(CC)CC)c3)C2=O)cc1 12545559 GBKYZMBOAUVJJB-HXUWFJFHSA-N 487.578 2.946 0 40 JFAB Cc1ccc(C)c(OC[C@@H](O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCCCO4)C2=O)c1C 12890581 GXVLXYPKDTVFGD-DFBJGRDBSA-N 454.523 2.980 0 40 JFAB O=C(CN(C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)c1cccc(F)c1)NCc1ccco1 13503255 BPVZDQSVQYVQPC-UHFFFAOYSA-N 479.917 2.700 0 40 JFAB O=C(N[C@@H](C(=O)N[C@@H]1CCS(=O)(=O)C1)c1ccccc1)C(c1ccccc1)c1ccccc1 13691143 XBHJAGGDOQYVSX-ISKFKSNPSA-N 462.571 2.979 0 40 JFAB CCC(=O)N1C(=O)[C@]2(SCC(=O)N2c2c(C)n(C)n(-c3ccccc3)c2=O)c2ccccc21 15082415 LPVHWWZGAWVJRO-XMMPIXPASA-N 462.531 2.700 0 40 JFAB O=C(NCCCN1CCCCC1)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1 20104803 GPWPMBZMNXJUHT-UHFFFAOYSA-N 486.476 2.983 0 40 JFAB COc1ccc(N(CC(=O)Nc2ccc(C(N)=O)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 20235669 OXHMJMPTFKILIU-UHFFFAOYSA-N 453.520 2.937 0 40 JFAB COC(=O)[C@H](Cc1c[nH]c2ccccc12)N/C(C)=C1/C(=O)NC(=O)N(c2ccc(C)cc2)C1=O 20267707 QPDWGBRCTNYQMJ-RLKVQFJASA-N 460.490 2.707 0 40 JFAB CC(C)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N1CCN(CC(=O)N2CCCCC2)CC1 22697546 RELZLEPXPNUMGQ-JRMGEIGVSA-N 472.674 2.500 0 40 JFAB COCCn1c(C)cc(O)c([C@H](c2ccncc2)N2CCN(c3ccccc3F)CC2)c1=O 22697908 PAHOILUXEUSGLI-DEOSSOPVSA-N 452.530 2.954 0 40 JFAB COc1ccc([C@H](c2nnnn2C[C@@H]2CCCO2)N2CCN(Cc3ccccc3)CC2)cc1OC 22929009 UPWVBJVIWAGEMO-WIOPSUGQSA-N 478.597 2.777 0 40 JFAB CS(=O)(=O)c1ccccc1C(=O)N(CCN1CCOCC1)c1nc2c(F)cc(F)cc2s1 22998607 OGGGPCJQYOOMMF-UHFFFAOYSA-N 481.546 2.957 0 40 JFAB Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1 23956478 MSKVVCOVANEWFF-JOCHJYFZSA-N 464.591 2.793 0 40 JFAB O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)NCc1ccccc1CN1CCOCC1 26465424 BLYQBHAVBHQIBD-UHFFFAOYSA-N 498.583 2.631 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)CN(C)S(=O)(=O)c2ccc(Cl)s2)c1 32958754 DVPJEQXIICXSDU-UHFFFAOYSA-N 494.060 3.000 0 40 JFAB C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OC)c1O[C@@H](C)C(=O)O 33705684 RTJHXGVQHMBDHR-NWRYFCBHSA-N 484.461 2.748 0 40 JFAB CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3nnc(CC(C)C)s3)c2)CC1 34675277 TYRJYMNEFUGGPO-UHFFFAOYSA-N 472.036 2.969 0 40 JFAB CC1(C)O[C@@H]2[C@H](COC(=O)c3ccccc3)O[C@H](n3ccc(NC(=O)c4ccccc4)nc3=O)[C@@H]2O1 35805243 TZLDOHYHINLXCG-NQAVQENRSA-N 491.500 2.770 0 40 JFAB biogenic O=C(CSc1nnc2ccc(-c3ccc4c(c3)OCO4)nn12)N1CCN(c2ccccc2)CC1 36673886 DYDBBKJNFKHUFM-UHFFFAOYSA-N 474.546 2.961 0 40 JFAB CCc1nnc(NC(=O)[C@@H](C)Sc2nnc([C@H](C)NC(=O)c3ccccc3F)n2C)s1 48513922 DBZJGTBXGSEBIO-WDEREUQCSA-N 463.564 2.978 0 40 JFAB O=C(CCn1c(=O)c2ccccc2n(Cc2ccccc2F)c1=O)NCc1ccc2c(c1)OCO2 48984734 VZOWNPACKAVEBK-UHFFFAOYSA-N 475.476 2.786 0 40 JFAB CCNC(=O)[C@H]1CCCN(c2nc3ncn(CC(=O)Nc4cccc(SC)c4)c(=O)c3s2)C1 67226309 RECIQZAQKGJNMD-AWEZNQCLSA-N 486.623 2.566 0 40 JFAB COc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C=C[C@H]3[C@H]3[C@H]4C(=O)N(c5ccc(OC)cc5)C(=O)[C@@H]4[C@H]23)cc1 100771395 JHQCDAUEJOUSCU-GENBFPHSSA-N 484.508 2.677 0 40 JFAB CCOC(=O)[C@H]1SC(SCC(=O)N2c3ccccc3NC(=O)C[C@H]2C(F)(F)F)=NC1=O 103008038 XTKZNQFJFZOPMI-FZMZJTMJSA-N 475.470 2.587 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O 222937582 ROVHGWLOHDRYSA-GOSISDBHSA-N 482.002 2.668 0 40 JFAB Cc1ccc(CN(C(=O)CCN2C(=O)c3ccccc3S2(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1 224201785 BKRBHCULOYFCDZ-LJQANCHMSA-N 485.606 2.719 0 40 JFAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCc1ccco1)Cc1ccccc1F 224204530 QIMBYCUSGDPSBF-UHFFFAOYSA-N 459.499 2.749 0 40 JFAB COC(=O)c1cc(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2OC)ccc1Cl 224524378 XUFZWYNGUDTUST-UHFFFAOYSA-N 488.971 2.721 0 40 JFAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 225005063 JLLWLAFQIKFARG-QZTJIDSGSA-N 471.579 2.553 0 40 JFAB CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 225158650 PVVCDYRMPZGWBP-NRFANRHFSA-N 485.606 2.863 0 40 JFAB CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 225373072 LVXPPBKNHGHROG-QFIPXVFZSA-N 493.601 2.934 0 40 JFAB Cc1cncc(C(=O)N2CC[C@H](Oc3ccc(F)cc3)[C@@H](CC(=O)N3CCN(C)CC3)C2)c1 257247540 IZKYDRIVHZBHEN-REWPJTCUSA-N 454.546 2.603 0 40 JFAB CCCn1c(=O)oc2cc(NC(=O)CN3CCN(C(C)=O)[C@H](c4ccc(OC)cc4)C3)ccc21 257284440 PCSHYKMGRDKGJQ-QFIPXVFZSA-N 466.538 2.857 0 40 JFAB COc1cccc(Cc2cnc([C@@H]3CCCN(C(=O)CNC(=O)c4cncc(O)c4)C3)o2)c1 257326855 WYXNDQIPPBDAJS-QGZVFWFLSA-N 450.495 2.511 0 40 JFAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(Cl)c1OCC(=O)Nc1ccc(F)cc1 408593504 QDJJYUPLFPVJIK-LZYBPNLTSA-N 491.859 2.873 0 40 JFAB COc1ccc(N([C@H](C)C(=O)Nc2ccccc2C(=O)NCc2cccnc2)S(C)(=O)=O)cc1 408617264 FRVJHGVXAOAMGP-QGZVFWFLSA-N 482.562 2.813 0 40 JFAB COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3cccc(OC)c3)[C@H]2c2ccc(OC)cc2)cc1 409057782 LBHARJIFLJPOCI-GZUHYISBSA-O 460.510 2.729 0 40 JFAB CCOC(=O)c1cc(NC(=O)COC(=O)c2cccc(N3C(=O)C=CC3=O)c2)ccc1Cl 409219700 PDEXBAXWJBXJNV-UHFFFAOYSA-N 456.838 2.742 0 40 JFAB O=C1CN(Cc2ccccc2)Cc2ccc(C(=O)NCCn3ccnc3)cc2OCCCCCN1 643573524 XIYFDTTYZBXFGR-UHFFFAOYSA-N 475.593 2.994 0 40 JFAB COc1cccc(-c2ccc3c(c2)NC(=O)CN2CCN(C(=O)C4CCOCC4)C[C@@H]2CO3)c1 1772594655 DVRAGFFHYPAXDC-OAQYLSRUSA-N 465.550 2.633 0 40 JFAB Cc1ccc(-c2nn(CC(=O)NC(C)(C)C)c(=O)c3ccccc23)cc1S(=O)(=O)N(C)C 891830 FBWNLJKXFUTJNZ-UHFFFAOYSA-N 456.568 2.537 0 40 JFAB O=C(Cn1nnc(-c2ccc(CN3CCOCC3)cc2)n1)Nc1ccc(Br)cc1 907955 PDRAFYWKPJMTJL-UHFFFAOYSA-N 457.332 2.574 0 40 JFAB O=C(CCc1ccccc1)N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccc(Cl)cc1 2192534 GTNNRHCEGWCARS-NRFANRHFSA-N 492.841 2.638 0 40 JFAB Cc1cccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(CC(=O)OCc3ccccc3)c(=O)n2C)c1 4039429 YZKYVGFCFQWCDA-GOSISDBHSA-N 473.533 2.736 0 40 JFAB COc1ccc([C@H]2C(C(=O)Nc3cccnc3)=C(C)Nc3nc(CCCO)nn32)cc1OC 6144545 VZJFHGAJZORUOR-NRFANRHFSA-N 450.499 2.543 0 40 JFAB COC(=O)c1ccc([C@H]2[C@H](C(=O)OCC(C)C)[C@@](C)(O)CC(=O)[C@@H]2C(=O)OCC(C)C)cc1 8438622 KCYAMSVWSIIKMK-QDMVCWPOSA-N 462.539 2.911 0 40 JFAB CCOC(=O)[C@@](NC(C)=O)(Nc1cc([C@@](O)(C(=O)OCC)C(F)(F)F)ccc1C)C(F)(F)F 8934586 LYZAJQDFHXQMPW-IAGOWNOFSA-N 488.381 2.678 0 40 JFAB C[C@@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)n1C 9095843 DJJKSEGOCYQRGA-QGZVFWFLSA-N 480.594 2.874 0 40 JFAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CN2NS(=O)(=O)c3ccccc3C2=O)cc1 9255808 LJPOHJUJZHFLQB-JOCHJYFZSA-N 490.541 2.722 0 40 JFAB CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)c1nc(-c2cccnc2)nc2sc3c(c12)CCCC3 9442657 WBHJEIZWAXEDJP-MRXNPFEDSA-N 485.635 2.762 0 40 JFAB CNC(=O)[C@@H]1CN(C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)c2ccccc2O1 9494896 PRVJSYJOZMNKCY-QHCPKHFHSA-N 477.542 2.592 0 40 JFAB COc1ccc(CNC(=O)COC(=O)[C@H](CC(C)C)N2C(=O)c3ccccc3C2=O)cc1OC 9508493 COLQGUVLHLQYEI-IBGZPJMESA-N 468.506 2.574 0 40 JFAB NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)N[C@H](c1ccccc1)c1cccs1 9664099 RCFZOLHOXAZKGW-HSZRJFAPSA-N 499.614 2.916 0 40 JFAB CCc1ccc(NC(SCC(=O)NCc2ccccc2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9973917 IGMJLGIUDPVLJU-UHFFFAOYSA-N 466.563 2.973 0 40 JFAB O=C(Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)N1CCN(c2nccs2)CC1 10504020 FOCMRNJFSDDRRM-UHFFFAOYSA-N 460.556 2.974 0 40 JFAB CCN(CC)S(=O)(=O)c1cc(C(=O)OCc2cc(=O)n3c(C)csc3n2)ccc1F 11466650 OCIRKTNMGOPPKK-UHFFFAOYSA-N 453.517 2.591 0 40 JFAB C[C@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)C1=O 11858190 CBEQXUDURRPQFL-NSHDSACASA-N 459.343 2.562 0 40 JFAB C[C@@H](Sc1nc(C(C)(C)C)nc2c1c(=O)n(C)c(=O)n2C)C(=O)N[C@@H]1CCCc2ccccc21 12779550 YWSOEHTXMHYIBH-RHSMWYFYSA-N 481.622 2.999 0 40 JFAB Cc1cccc(C)c1-n1nnnc1SCC(=O)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 13150066 IABZATNAHMACGA-GOSISDBHSA-N 457.581 2.592 0 40 JFAB C[C@@H](OC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O)C(=O)Nc1ccc(C(N)=O)cc1 14239897 HFJHEYYNDKDCON-CQSZACIVSA-N 463.490 2.898 0 40 JFAB CC(C)COc1cccc(C(=O)NC(=S)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)c1 14277198 WLXADCFSSPMAKV-UHFFFAOYSA-N 490.651 2.930 0 40 JFAB CCCCn1c(N)c(N(Cc2ccccc2)C(=O)CCNC(=O)c2ccc(Cl)cc2)c(=O)[nH]c1=O 14625150 POGFCSXYKGKASA-UHFFFAOYSA-N 497.983 2.926 0 40 JFAB COc1ccc(NC(=O)CCNC(=O)c2ccco2)cc1NS(=O)(=O)c1ccc(F)cc1 15900794 OOZSRATZXDDEFT-UHFFFAOYSA-N 461.471 2.987 0 40 JFAB O=C(c1ccc(N2CCCC2=O)cc1)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1 17908745 SMQWXPPTPRYTDV-UHFFFAOYSA-N 497.495 2.859 0 40 JFAB CCOC(=O)C1=C(COC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)NC(=O)N[C@@H]1c1ccco1 18188680 OHTHDOMXWPITSG-HXUWFJFHSA-N 484.465 2.816 0 40 JFAB CN(CC(=O)N1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1ccc(OC(F)(F)F)cc1 18940887 BKFKAGMMVASURF-UHFFFAOYSA-N 471.501 2.550 0 40 JFAB COCCCNC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1 19868889 HKQHBVBHUOFJCU-INIZCTEOSA-N 465.597 2.554 0 40 JFAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3cccc(OC)c3)CC2)N[C@H]1c1cccc(Cl)c1 20801729 NYKRTIRQGUPYBL-SFTDATJTSA-N 470.957 2.877 0 40 JFAB CCN(Cc1ccccc1)C(=O)CN1C(=O)N(c2cc(C)cc(C)c2)[C@@H]2CS(=O)(=O)C[C@@H]21 20979481 IUFGBXNZUSHLTE-FCHUYYIVSA-N 455.580 2.760 0 40 JFAB COc1cc(/C=C/C(=O)OCC(=O)NC(=O)c2ccco2)ccc1OCc1c(C)noc1C 21976355 BMUUBEUYTKIROX-VQHVLOKHSA-N 454.435 2.985 0 40 JFAB CCN(Cc1ccc(OCc2ccccc2)cc1)C(=O)CN1CCN(CC(=O)NC2CC2)CC1 23287936 CSRFTARGWUPHIX-UHFFFAOYSA-N 464.610 2.510 0 40 JFAB CC(C)(CNC(=O)c1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1)N1CCc2ccccc2C1 25463437 GKBCULAFVTYECX-JOCHJYFZSA-N 471.623 2.711 0 40 JFAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CCN(C[C@@H]3CCCO3)CC2)cc1 32987919 VFVDWTXGVPACGG-QFIPXVFZSA-N 457.596 2.839 0 40 JFAB C[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)NC[C@@H]2CCCO2)c1)c1ccc2c(c1)NC(=O)CO2 33118714 PDBMYSSJAGIEAH-BBRMVZONSA-N 493.969 2.619 0 40 JFAB COc1cc2c(cc1OC)CN(C(=O)c1ccccc1SC[C@@]1(C)NC(=O)NC1=O)CC2 36389581 SEKJSPSQAKSSIK-HSZRJFAPSA-N 455.536 2.593 0 40 JFAB COc1ccc(CCN2C[C@H](C(=O)N3CCN(C(=O)c4ccccc4Cl)CC3)CC2=O)cc1OC 49597273 OHUMKUMAUOLCKV-LJQANCHMSA-N 499.995 2.733 0 40 JFAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1N1CCN(C(=O)/C=C/c2ccccc2Cl)CC1 56936118 CLJMFFGZZIBPCS-IHHMQQGQSA-N 463.003 2.875 0 40 JFAB COc1ccc(CNC(=O)Cn2c(=O)n(Cc3ccc(OC)cc3)c(=O)c3sccc32)cc1 57426593 QYHHGDNPCJXDRN-UHFFFAOYSA-N 465.531 2.607 0 40 JFAB CCc1cc(=O)n(CC(=O)N2CCN(c3ccccc3OC)CC2)c(-c2ccc(F)cc2)n1 57508539 FTWCCACGKPSLJW-UHFFFAOYSA-N 450.514 2.969 0 40 JFAB C[C@@](O)(CNC(=O)C(=O)Nc1ccc2c(c1)CCCN2C(=O)c1cccs1)c1ccco1 77186793 ZCGVPWNDWLDOFU-HSZRJFAPSA-N 453.520 2.897 0 40 JFAB C[C@@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1)C(=O)O 100771872 BOIIRNNNRSYYRO-LMCOJAPRSA-N 475.586 2.634 0 40 JFAB O=C(CCN1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@H]34)[C@H]2C1=O)Nc1ccc(I)cc1 102529723 LPFXUOHNIOBGIC-ZJMHZOEWSA-N 462.287 2.673 0 40 JFAB C[C@@H](C(=O)N1CCN(C/C=C/c2ccccc2)CC1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 223741864 YNCFWWCAEWWNAN-YOCVDRLZSA-N 463.550 2.977 0 40 JFAB COc1ccccc1OCCNC(=O)[C@@H]1CN(S(C)(=O)=O)c2cc(C(C)(C)C)ccc2O1 224490352 FQTZNLLFCFLJAQ-NRFANRHFSA-N 462.568 2.715 0 40 JFAB CCOC(=O)COc1ccc(NC(=O)[C@]23C[C@@H]2CN(c2c(C)cccc2C)S3(=O)=O)cc1 225939449 HBYUFWMJPHJXLT-HXOBKFHXSA-N 458.536 2.793 0 40 JFAB COc1ccccc1[C@@H]1CN(C(=O)c2ccccc2NC(=O)c2ccn(C)n2)CCN1C(C)=O 257311298 UIVBJWDDOWXHFN-QFIPXVFZSA-N 461.522 2.727 0 40 JFAB COC(=O)COc1c(/C=C2/SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cccc1OC 408535151 UWUZUAARLWHYCF-UDWIEESQSA-N 496.541 2.868 0 40 JFAB COc1ccc(C)cc1S(=O)(=O)N[C@@H](C)C(=O)N1CCN(C/C=C/c2ccccc2)CC1 408598056 ZDVXQUYAVOIXGU-OSICKASQSA-N 457.596 2.528 0 40 JFAB COC[C@@H](C)NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1 408621422 OBUUYMIQPKJBJH-MRXNPFEDSA-N 469.401 2.834 0 40 JFAB Cc1cc(C)c(C)c(OC[C@@]2(O)COCCN(Cc3cccc(OCCn4cncn4)c3)C2)c1 585283026 OSTPJGHDYBOQIG-SANMLTNESA-N 466.582 2.925 0 40 JFAB Cc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(C)cc3)c(=O)c3sc(N4CCOCC4)nc32)cc1 1775968658 JLDFXBUDNODCAB-UHFFFAOYSA-N 491.573 2.701 0 40 JFAB NC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)n1Cc1ccccc1 904734 QBBZCBOZXMGBJY-UHFFFAOYSA-N 471.608 2.745 0 40 JFAB O=C(OC[C@@H]1O[C@@H](c2ccccc2)O[C@@H]([C@H](O)COC(=O)c2ccccc2)[C@H]1O)c1ccccc1 5732574 PBDQBYAPPGCVBX-MMDWANJOSA-N 478.497 2.905 0 40 JFAB NC(=O)[C@@H]1CN(C(=O)Cn2cnc3scc(-c4ccc(F)cc4)c3c2=O)c2ccccc2O1 8855656 PJGUOBLCPFLVLZ-SFHVURJKSA-N 464.478 2.544 0 40 JFAB CCc1ccc(NC(=O)[C@H](C)NC(=O)C2CCN(C(=O)[C@@H](N)Cc3ccccc3)CC2)cc1 9317481 KAHWJOOGRGHPND-MBSDFSHPSA-N 450.583 2.501 0 40 JFAB biogenic COc1ccc(C(=O)N[C@H]2CCOc3ccccc32)cc1S(=O)(=O)NCCc1ccccn1 9469044 GFVVMVATIPQHOA-FQEVSTJZSA-N 467.547 2.865 0 40 JFAB CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)[C@H](NC(N)=O)C(C)C)ccc2OC)cc1 9511933 SVBYBTMABLGDFX-LJQANCHMSA-N 464.544 2.526 0 40 JFAB O=C(NC[C@@H]1CCCO1)c1ccccc1NC(=O)[C@H]1CC(=O)N(CCc2ccc(F)cc2)C1 9614741 RVGXKXGOEGCYST-ICSRJNTNSA-N 453.514 2.764 0 40 JFAB COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)[C@@H]1CS[C@@]2(c3ccccc3)CCC(=O)N12 9637037 MCVJXUBTTZSKJU-RCDICMHDSA-N 490.559 2.538 0 40 JFAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)N1CCN(c2ccccn2)CC1 9793283 XZUJIKJGOYCNPE-UHFFFAOYSA-N 450.564 2.621 0 40 JFAB CCOc1ccc(NC(SCC(=O)N2CCCC[C@H]2C)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9973090 SXYQGDUIXKINAW-OAHLLOKOSA-N 474.583 2.893 0 40 JFAB COc1ccc(C(=O)N2CCC[C@@H](c3nnc4n3CCCCC4)C2)cc1S(=O)(=O)N1CCCC1 11087083 XTVIPAKAVMJBOU-LJQANCHMSA-N 487.626 2.817 0 40 JFAB O=C(Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)[C@@H]1CCCCN1C(=O)c1cccs1 12754205 WJUVLYIKEWVUSM-KRWDZBQOSA-N 481.571 2.542 0 40 JFAB Cc1ccc(-n2nc(C)cc2NC(=O)CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1 13128024 UFMIJAQRUHPBJR-UHFFFAOYSA-N 467.595 2.575 0 40 JFAB CC(C)[C@H](C(=O)NCc1ccco1)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccccc1 13151054 JECCIABWWQNOHP-JOCHJYFZSA-N 473.551 2.521 0 40 JFAB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 15760619 YRUMDHZEXIZUFE-UHFFFAOYSA-N 488.569 2.942 0 40 JFAB CCN(CC)C(=O)c1ccc(NS(=O)(=O)c2sc(C(=O)OC)c(C)c2C(=O)OC)cc1 16120555 HPIDDVXLCVYIBH-UHFFFAOYSA-N 468.553 2.913 0 40 JFAB Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(c2ccc(N3CCOCC3)nn2)CC1 16689901 UTUFNJHQJZSARG-UHFFFAOYSA-N 468.945 2.892 0 40 JFAB COc1ccc(C=O)cc1Cn1c(=O)n(CCCCC(=O)NCC(C)C)c(=O)c2ccccc21 17113255 MLZXXMCTENWJEU-UHFFFAOYSA-N 465.550 2.975 0 40 JFAB CCOC(=O)C1=C(CN2CCN(Cc3csc(-c4ccccc4)n3)CC2)NC(=O)N[C@@H]1CC 22784765 QRYPWEOWMVIVIB-LJQANCHMSA-N 469.611 2.836 0 40 JFAB COc1cccc(NC(=O)c2ccccc2NC(=O)C2CCN(c3ccc4nnnn4n3)CC2)c1 22962787 XLRMHMPHWCDEKG-UHFFFAOYSA-N 472.509 2.635 0 40 JFAB CS(=O)(=O)Nc1cccc(CNC(=O)N2CCN(Cc3ccc(Br)s3)CC2)c1 24032083 KGANSGIWEKUEOF-UHFFFAOYSA-N 487.445 2.910 0 40 JFAB O=S(=O)(c1ccc(Br)cc1Cl)N1CCN(Cc2nc(C3CC3)no2)CC1 25059080 VJOWNRGTSVCOTK-UHFFFAOYSA-N 461.769 2.869 0 40 JFAB C[C@@H]1CN(S(=O)(=O)N2CCN(c3cc(C(F)(F)F)nc4ccccc34)CC2)C[C@@H](C)O1 26776409 KBRCUGZOAFMHLW-HUUCEWRRSA-N 458.506 2.730 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3ccc(C(C)=O)cc3)CC2)NC(=O)N[C@H]1c1ccccc1 28927171 WJGZANVEOMUAPP-DEOSSOPVSA-N 462.550 2.883 0 40 JFAB O=C(CN1C(=O)COc2ccccc21)N(CCCN1CCOCC1)Cc1ccccc1Cl 35313830 IQKCACOJRIAJAW-UHFFFAOYSA-N 457.958 2.817 0 40 JFAB CCCn1c(=O)c2sccc2n2c(CCC(=O)N3CCN(c4cccc(OC)c4)CC3)nnc12 35528711 QCTKWAORKYNFIN-UHFFFAOYSA-N 480.594 2.806 0 40 JFAB C[C@H](c1nc2ccccc2c(=O)[nH]1)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1 36387067 FICDAEQTQXUBTN-CYBMUJFWSA-N 450.923 2.783 0 40 JFAB COc1ccc(CCN2C[C@@H](C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)CC2=O)cc1OC 40162183 IQOWOMFOANJFJU-APWZRJJASA-N 454.523 2.743 0 40 JFAB CCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(Nc4ccccc4OC)[nH]c(=O)c32)cc1 40400041 ZYLKFGCUSRSASW-OAHLLOKOSA-N 477.477 2.763 0 40 JFAB CN(C)c1ccc(NC(=O)Cn2nc3c(-c4nc(-c5ccccc5)no4)cccn3c2=O)cc1 57503728 ASGSGSZLCPOSHR-UHFFFAOYSA-N 455.478 2.918 0 40 JFAB Cc1cc(NC(=O)[C@@H](C)SCC(=O)NCCCN2CCN(C)C[C@H]2c2ccccc2)no1 105771243 XSMYXSITIWYMKE-QUCCMNQESA-N 459.616 2.538 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 222370415 OCRLSSNVCLYEME-QGZVFWFLSA-N 466.003 2.886 0 40 JFAB COC(=O)[C@H]1CN(C(=O)c2ccc(OC)c(S(=O)(=O)NCc3ccccc3)c2)c2ccccc2O1 222907921 UUOZPCCCXITOAV-JOCHJYFZSA-N 496.541 2.755 0 40 JFAB COc1ccc(CN(C(=O)CN(C)S(C)(=O)=O)[C@@H](C(=O)NCCC(C)C)c2ccccc2)cc1 223539492 MUKWUDZVUWBQPI-XMMPIXPASA-N 489.638 2.819 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 223866889 UMRLQXFACDZBLJ-INIZCTEOSA-N 467.538 2.674 0 40 JFAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 225087993 RNODRFKJOBBSJH-NRFANRHFSA-N 463.575 2.925 0 40 JFAB CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225447840 YGUHQEQPTMDARZ-YUVXSKOASA-N 453.583 2.702 0 40 JFAB O=C(Nc1ccccc1F)[C@@H]1[C@H]2C=C[C@@]3(O2)[C@@H]1C(=O)N(c1cccnc1)[C@H]3C(=O)NC1CCCCC1 245230398 QPDUKYBTNFQFEO-ZDTQQCKLSA-N 490.535 2.963 0 40 JFAB CC(=O)OC[C@@H]1O[C@@H](Oc2cc(C(C)C)ccc2C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 253608964 XPSRJIDOWVLUTQ-OSFFKXSWSA-N 480.510 2.580 0 40 JFAB CC(C)c1nccn1-c1cccc([C@@H]2CCCN2C(=O)CCCC(=O)N2CCNC(=O)C2(C)C)n1 257222580 DTVRDXAIHCYWEM-FQEVSTJZSA-N 480.613 2.962 0 40 JFAB Cc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1 260852339 FCDDMSUNCKVZLR-GOSISDBHSA-N 463.575 2.842 0 40 JFAB COc1ccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)[C@H](C)C(=O)NCC(C)C)cc1 260893578 MAPHWKVXQJFJPI-HXUWFJFHSA-N 489.638 2.814 0 40 JFAB COC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(C(=O)OC(C)C)cc3)C2)cc1 408657344 PERIHWAYRPZLCV-SFHVURJKSA-N 482.489 2.573 0 40 JFAB COCCCNC(=O)c1ccccc1NC(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 408696006 YQORHFBCUFXZNO-UHFFFAOYSA-N 461.584 2.946 0 40 JFAB CCOC(=O)CN1C(=O)S/C(=C/c2cc(OC)c(OCC(=O)O)cc2Br)C1=O 409056417 MBHOJVZMECIGLK-WLRTZDKTSA-N 474.285 2.521 0 40 JFAB COc1ccc(Cl)c(C(=O)NC[C@H]2Cc3c(nn(C)c3C(=O)NCc3ccccc3)CO2)c1 1565556710 SBSCCCHKUSOWEL-QGZVFWFLSA-N 468.941 2.883 0 40 JFAB CN(C[C@H]1COC2(CN(C(=O)c3ccccc3OC(F)F)C2)CS1(=O)=O)C1CCCCC1 2332243203 RAFCZIQXSFDHRB-KRWDZBQOSA-N 472.554 2.561 0 40 JFAB COC(=O)c1ccc(NC(=O)c2sc(N)nc2C(=O)Nc2ccccc2C(=O)OC)cc1 1786225 ZYIHJHFLUJHJEE-UHFFFAOYSA-N 454.464 2.803 0 40 JFAB COc1cc(/C=c2\sc3n(c2=O)CN(c2cccc(Br)c2)CN=3)cc(OC)c1OC 2252603 SBMBTRLHGVOJFG-NVMNQCDNSA-N 490.379 2.582 0 40 JFAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)N2CCN(c3ncccn3)CC2)c1 2643179 MZSUJXLJAWVELU-SFHVURJKSA-N 463.563 2.579 0 40 JFAB O=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)N[C@@H]1CCS(=O)(=O)C1 3365897 IQYRTBVWTBCZFQ-GFCCVEGCSA-N 450.032 2.879 0 40 JFAB CCOCCCNC(=S)N(CCN(CC)CC)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 6193376 VKYBJFWQBNUBGE-UHFFFAOYSA-N 476.643 2.744 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 8983927 KNNPIOOBSGOFIB-YJADQXIJSA-N 494.569 2.824 0 40 JFAB CCCn1c(N)c(C(=O)CSc2nc(-c3ccc(Br)cc3)c[nH]2)c(=O)n(C)c1=O 9126805 AQMXMDFWBXNAMJ-UHFFFAOYSA-N 478.372 2.667 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 9339719 IGCZMBBUSGRFMN-IMEWXKHHSA-N 464.543 2.816 0 40 JFAB COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(F)cccc3s2)cc1 9427359 KXLVZEZRICYXAB-UHFFFAOYSA-N 467.544 2.971 0 40 JFAB CCN(c1ccc(NC(=O)COC(=O)CNC(=O)c2ccc(OC)c(OC)c2)cc1)C(C)C 9492231 JTYSEIKFRSGUNB-UHFFFAOYSA-N 457.527 2.850 0 40 JFAB CC(C)N1CCc2c(sc(NC(=O)CS(=O)(=O)c3ccc(Cl)cc3)c2C(N)=O)C1 9629756 KUKCIJDGYGJRDR-UHFFFAOYSA-N 455.989 2.679 0 40 JFAB COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)[C@@]12CCC(=O)N1c1ccccc1S2 9633968 GEFYLYKHXZUODB-FQEVSTJZSA-N 462.505 2.576 0 40 JFAB COc1ccc(-c2ccc(=O)n(CCNS(=O)(=O)c3ccc(C(F)(F)F)cc3)n2)cc1 9661031 KUIPPKVPAFSRIS-UHFFFAOYSA-N 453.442 2.916 0 40 JFAB CN(c1ccc(-c2csc(NC(=O)Cc3n[nH]c(=O)c4ccccc34)n2)cc1)S(C)(=O)=O 9684980 ORKWJJYHIJHYPZ-UHFFFAOYSA-N 469.548 2.624 0 40 JFAB O=C(c1ccc(Cn2nnc3ccccc32)cc1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 9783654 ZNOVYYDAUUBPOR-UHFFFAOYSA-N 479.537 2.765 0 40 JFAB NC(=O)[C@H]1CN(C(=O)CSc2nnc(N3CCCC3)n2-c2ccccc2Cl)c2ccccc2O1 10201452 NAEUJLSKEUDSQP-LJQANCHMSA-N 498.996 2.893 0 40 JFAB Cc1nn(C)c(C)c1CC(=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 10866415 RNFWZEOQXYEZOR-UHFFFAOYSA-N 456.524 2.790 0 40 JFAB O=C(O)CCc1nn2c3ccccc3n(CCOc3ccc(Br)cc3)c2nc1=O 12360389 VVFJYJDGTVNWBO-UHFFFAOYSA-N 457.284 2.903 0 40 JFAB O=C(Nc1ccc2c(c1)OCO2)c1ccccc1NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1 12583908 CKBPUZHKWVYSAF-UHFFFAOYSA-N 452.448 2.638 0 40 JFAB CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1O 12656638 ZMWKCGVYDMVYTI-MMOPVJDHSA-N 483.583 2.574 0 40 JFAB CCOC(=O)c1ccc(NC(=O)[C@H]2C[C@H]([C@@H](C)O)N[C@]23C(=O)Nc2c(Cl)cccc23)cc1 13592308 QHZCHJSJBAKUBJ-ZKASKSQOSA-N 457.914 2.662 0 40 JFAB CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)Nc1nccs1 13623492 UXZJFMYNUPUQRE-DAYGRLMNSA-N 482.603 2.853 0 40 JFAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N(C)C(C)C)cc2)C1=O 14159205 VKRKCFHIFRAHIA-HSZRJFAPSA-N 472.567 2.511 0 40 JFAB O=C(CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)NCCCc1ccccc1 14162978 KPADTQHHAKIENB-UHFFFAOYSA-N 451.592 2.895 0 40 JFAB COc1ccccc1NC(=O)[C@H](C)OC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 14245001 RHTCUJGWINKFLC-ZDUSSCGKSA-N 492.458 2.939 0 40 JFAB CCOc1ccc(NC(=O)Cn2cnc3c(oc4ccccc43)c2=O)cc1S(=O)(=O)N1CCCC1 15764635 OPQKQYVAIVZBEF-UHFFFAOYSA-N 496.545 2.965 0 40 JFAB COc1cc(NC(=O)[C@@H]2[C@@H]3C(=O)N(CCc4ccccc4)C[C@]34C=C[C@H]2O4)cc(OC)c1OC 15905579 UCKGLQDSYJPQMF-PVFWEKFRSA-N 464.518 2.676 0 40 JFAB C[C@@H](OC(=O)c1ccccc1NCCO)C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21 16722214 AISIQEHLDNOBMN-GFCCVEGCSA-N 451.401 2.640 0 40 JFAB CCOC(=O)[C@H]1C(=O)N(CCOC)c2nc3ccccc3n2[C@H]1c1cc(OC)c(OC)c(OC)c1 20802115 RPWOBJOJAVJXAC-RTWAWAEBSA-N 483.521 2.824 0 40 JFAB Cc1ccc(-n2nnnc2SCC(=O)N2CCN(CCOc3ccccc3)CC2)c(C)c1 22135253 QXCUJTYTUJMCPG-UHFFFAOYSA-N 452.584 2.594 0 40 JFAB CCOC(=O)Nc1ccc(S(=O)(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 22227878 GZJJFDDEJUTTPL-UHFFFAOYSA-N 481.596 2.561 0 40 JFAB Cc1ccc(CN2CCN(CCNC(=O)C(=O)Nc3ccc(Br)cc3)CC2)cc1 22933037 OWMJPJXOCDMIFI-UHFFFAOYSA-N 459.388 2.630 0 40 JFAB O=C(NCc1ccccc1CN1CCOCC1)c1ccccc1S[C@H]1CCS(=O)(=O)C1 23995217 MCPQRLZUQBJGRG-FQEVSTJZSA-N 460.621 2.728 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1)c1cc2c(s1)CCCC2 23995584 OSYCWYKPNWFYLU-UHFFFAOYSA-N 463.625 2.880 0 40 JFAB CC[C@H](Oc1ccc(F)cc1)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OC 30852116 VBJWHGWFSLUTHZ-IBGZPJMESA-N 452.504 2.651 0 40 JFAB O=C(NCCN1CCN(Cc2ccccc2)CC1)[C@H]1CCCN(C(=O)c2ccc(F)cc2)C1 32759418 CEIKSRLUCJGEGG-QHCPKHFHSA-N 452.574 2.612 0 40 JFAB COc1cccc(NC(=O)CN(C)C(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)c1 32966486 CQDSJDDSQAOUJF-UHFFFAOYSA-N 489.594 2.979 0 40 JFAB O=C(CN1CCN(C(=O)CCC(=O)N2CCC(c3ccccc3)=N2)CC1)Nc1ccccc1Cl 34675291 LNGLOOXPZHXIJB-UHFFFAOYSA-N 481.984 2.840 0 40 JFAB C[C@H]1Cc2ccccc2N1C(=O)CN1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 35400002 JDTZUUFFERYCJC-AWEZNQCLSA-N 484.441 2.795 0 40 JFAB CC[C@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnc(C)s3)CS[C@H]12)c1ccccc1 35678210 KUFARVJVCDJSND-QMTMVMCOSA-N 490.632 2.871 0 40 JFAB CSCC[C@@H](NC(=O)COc1ccccc1)C(=O)NC1CCN(C(=O)c2ccccc2F)CC1 36392712 CZTGZVYESISRLX-JOCHJYFZSA-N 487.597 2.863 0 40 JFAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CN2CCN(c3ncccn3)CC2)cc1 36447023 JODXNYNRYNGTLM-DEOSSOPVSA-N 456.550 2.985 0 40 JFAB Nc1c(N(Cc2ccccc2)C(=O)CCc2cscn2)c(=O)[nH]c(=O)n1Cc1ccccc1 58441899 WUHKWRXTFURFMK-UHFFFAOYSA-N 461.547 2.790 0 40 JFAB Cc1ccc2c(c1)N(S(C)(=O)=O)CC[C@H](C(=O)Nc1ccccc1C(=O)NCC(C)C)O2 64988634 DMISJDHPDCPHEF-OAQYLSRUSA-N 459.568 2.937 0 40 JFAB O=C(C[C@H](Cn1cnnn1)c1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 95478884 CBOFDNONVZVCGU-LJQANCHMSA-N 468.945 2.574 0 40 JFAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 222868581 UTPIOXBSAGNHOO-JOCHJYFZSA-N 493.601 2.932 0 40 JFAB COc1ccc(CNC(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)c(OC)c1OC 223307688 SYIVEJJJTDUQGN-UHFFFAOYSA-N 472.510 2.853 0 40 JFAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C 224103211 HZVIPYIQQHHGSK-IBGZPJMESA-N 492.617 2.628 0 40 JFAB Cc1ccc(OCCNC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1C 224816665 FGDZPHBGHKFTJV-UHFFFAOYSA-N 462.568 2.816 0 40 JFAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 225036221 XFUZXVNSGWGOSP-OAQYLSRUSA-N 495.623 2.663 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 225388926 HYAVIVFNWBVXBW-CQSZACIVSA-N 472.394 2.923 0 40 JFAB CC(=O)c1cccc(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 225465437 LODXLZHYUXEKJF-SFHVURJKSA-N 473.595 2.597 0 40 JFAB CCN(CC(=O)N(C)Cc1cc(OC)c(OC)c(OC)c1)S(=O)(=O)c1cc(C)ccc1C 225931287 ZCWYNDZIOIIYTH-UHFFFAOYSA-N 464.584 2.998 0 40 JFAB CN1CCN(C(=O)C[C@]2(COc3cccc(Cl)c3)CCCN(C(=O)c3ccnn3C)C2)CC1 257208452 BMEVMEZSLZJNBV-XMMPIXPASA-N 474.005 2.539 0 40 JFAB CC(C)(NC(=O)Cc1ccc(F)cc1)C(=O)N1CCOC[C@H](Cc2ccc3nccn3c2)C1 257264764 LVYDVGFZTKTELE-HXUWFJFHSA-N 452.530 2.628 0 40 JFAB Cc1ccc(CN(C(=O)CN(c2ccc(F)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1 260720082 GGTJEDDVRMIJKD-GOSISDBHSA-N 463.575 2.842 0 40 JFAB COC(=O)[C@H]1CN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c2ccccc2O1 260746440 RXIHPFZLGOYRJC-MGPUTAFESA-N 478.954 2.708 0 40 JFAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)NCc2ccc3c(c2)OCO3)C1 408590013 IPWSCIBUSCJBNC-HNNXBMFYSA-N 466.943 2.794 0 40 JFAB CCCCOC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)NCCOC)cc2)cc1 408592908 PBMSMYZJLMXTHG-UHFFFAOYSA-N 464.540 2.586 0 40 JFAB O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)NCCCN1CCOCC1 408616813 CFRYVANMSDWZMH-UHFFFAOYSA-N 485.528 2.739 0 40 JFAB COC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)c2)cc1 408665407 ROHAUBMMCRFVLC-PMACEKPBSA-N 464.474 2.948 0 40 JFAB COCCCN1C(=O)S/C(=C/c2cc(OC)c(OCC(=O)O)cc2Br)C1=O 409241393 XDLSKZRHXMHYLT-VGOFMYFVSA-N 460.302 2.994 0 40 JFAB Cc1cnn(CC(=O)N(C)CCCC[C@H]2C(=O)N(C)CCCCCOc3ccccc3C(=O)N2C)c1 643560110 ZNGYFZCMAFJUFL-QHCPKHFHSA-N 497.640 2.982 0 40 JFAB O=C(c1ccccn1)N1CCCCC2(CCN(Cc3ccccc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1 643577616 CXXWYSGAAFRRMR-LOSJGSFVSA-N 495.620 2.645 0 40 JFAB O=C1CN(C(=O)c2ccc(NC(=O)c3cnn(-c4cc(F)cc(F)c4)c3-n3cccc3)cc2)CCN1 1565524867 ROUZLBSDWMLSBU-UHFFFAOYSA-N 490.470 2.766 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)cc3)c(=O)n2[C@@H]1c1ccccc1 625780 PWGQWXZDWLBSKT-FBHQFGEZSA-N 462.527 2.724 0 40 JFAB CCOC(=O)c1c(NC(=O)CSc2nnnn2-c2ccccc2)sc(C(=O)OC)c1C 1746530 AMFYDZFCLCNWBZ-UHFFFAOYSA-N 461.525 2.726 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(C(=O)OCc2cc(=O)n3cc(Br)ccc3n2)cc1 2644533 CERASSBLRNCBFE-UHFFFAOYSA-N 494.367 2.845 0 40 JFAB CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(NCCCC[C@@H](N)C(=O)O)c(=O)cc21 2944417 NLMIJLDWRRXDGR-MOPGFXCFSA-N 485.581 2.940 0 40 JFAB biogenic O=C(COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)Nc1ccc(F)c(F)c1F 3286279 MPRGTLLRSZKDCB-UHFFFAOYSA-N 468.409 2.971 0 40 JFAB CC[C@H](C(=O)NC1CCCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(OC)cc1OC 6821136 VCWSWLRDENABMH-OAHLLOKOSA-N 489.598 2.716 0 40 JFAB CCCS(=O)(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(-c2ccc(OC)c(OC)c2)nc(C)n1 8622837 YGJSHKUKVCILBF-SXLOBPIMSA-N 474.627 2.976 0 40 JFAB biogenic,in-vitro COc1ccc(CCN2C(=O)N[C@](NC(=O)c3ccc(F)cc3)(C(F)(F)F)C2=O)cc1OC 8869263 MTKAEBCOPGWQOH-FQEVSTJZSA-N 469.391 2.626 0 40 JFAB Cc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(CC(=O)OCc3ccccc3)c(=O)n2C)cc1 9192905 ZQWWEZHVXSDMQM-GOSISDBHSA-N 473.533 2.736 0 40 JFAB CC1CCN(S(=O)(=O)c2ccc(N3C[C@H](C(=O)NCCc4ccccc4)CC3=O)cc2)CC1 9197260 XZPCKXQWBOUIMV-OAQYLSRUSA-N 469.607 2.819 0 40 JFAB CCOC(=O)C1=C(CSc2nnc(-c3cccs3)n2C[C@H]2CCCO2)NC(=O)N[C@@H]1C 9284828 ZGGFFHXLKPAGJB-CHWSQXEVSA-N 463.585 2.796 0 40 JFAB COc1ccc(OC)c(N(CC(=O)N2CC(=O)Nc3ccccc32)S(=O)(=O)c2ccccc2)c1 9356081 GEZCYGOVHNOXNN-UHFFFAOYSA-N 481.530 2.884 0 40 JFAB COc1ccc(NC(=O)CSc2nc3nccnc3c(=O)n2C[C@@H]2CCCO2)cc1Cl 9405234 CIJKBQSMTIJEPQ-ZDUSSCGKSA-N 461.931 2.758 0 40 JFAB C[C@@H](C1CC1)N(CC(F)(F)F)C(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCOCC1 9471055 GJXRLCPVQAMKQP-AWEZNQCLSA-N 463.522 2.577 0 40 JFAB O=C([C@H]1COc2ccccc2C1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 9536715 AFQKMMWQGYNUOR-GOSISDBHSA-N 450.926 2.786 0 40 JFAB O=C(NCc1cccc(C(F)(F)F)c1)NCc1ccc(S(=O)(=O)N2CCOCC2)s1 9733618 BBJFSPJPKYGULF-UHFFFAOYSA-N 463.503 2.787 0 40 JFAB COc1ccc(N2C(=O)C(=O)N(CC(=O)N[C@H](c3ccc4c(c3)OCCCO4)C(C)C)C2=O)cc1 9777799 USSSKDUXJRAWGK-QFIPXVFZSA-N 481.505 2.665 0 40 JFAB CCS(=O)(=O)n1nc(NCc2ccc(OC)c(OC)c2)nc1NCc1ccc(OC)c(OC)c1 9948683 QFTVILXHLUDAHG-UHFFFAOYSA-N 491.570 2.735 0 40 JFAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)O[C@H](C)C(=O)Nc2ncc(Cl)cc2Cl)cc1 9963628 SNHQGYXHTKEMJM-WDEREUQCSA-N 476.338 2.634 0 40 JFAB CC(C)[C@@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccc(S(=O)(=O)N2CCCCC2)s1 9986059 IGVRLSZJUNCVMG-JOCHJYFZSA-N 477.652 2.922 0 40 JFAB COC(=O)c1cc(NC(=O)[C@@H](C)N(c2cc(C)ccc2C)S(C)(=O)=O)cc(C(=O)OC)c1 10333221 YQIOOVZVJKISEQ-OAHLLOKOSA-N 462.524 2.670 0 40 JFAB C[C@@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)Nc3cccc(Br)c3)cc2)C1=O 11904101 VMFUBVCISVSSKT-LLVKDONJSA-N 459.343 2.562 0 40 JFAB CC(=O)N1CCN(C(=O)c2cccc(NS(=O)(=O)c3ccc(Br)cc3)c2)CC1 12536026 IJLGFYBFRPKELA-UHFFFAOYSA-N 466.357 2.554 0 40 JFAB CNC(=O)c1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)Nc3ccccc3OC)c2)cc1 12552064 KSSPNGCEBVALHU-UHFFFAOYSA-N 475.548 2.656 0 40 JFAB Cc1ccc(S(=O)(=O)CCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cc1 12632269 MMMOVNICRROMMJ-UHFFFAOYSA-N 450.582 2.972 0 40 JFAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)C2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1 12993489 WXNNBJCXEQWGHW-OAHLLOKOSA-N 491.541 2.755 0 40 JFAB COc1ccc(NC(=O)COC(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)cc1Cl 13138451 YLERIAMRXRFCRX-UHFFFAOYSA-N 461.323 2.852 0 40 JFAB CCC[C@H](C(=O)NC(C)(C)C)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(F)cc1 13503103 HKDHVKDKBOKYPR-LJQANCHMSA-N 467.563 2.809 0 40 JFAB COCCNC(=O)[C@H](c1ccc(F)cc1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 13508292 ADYVLXREWGBUNQ-QHCPKHFHSA-N 465.485 2.696 0 40 JFAB O=C(O)CCCNC(=O)C[C@@H](CNC(=O)[C@@H]1Cc2ccccc2CN1)c1ccc(Cl)cc1 13548281 LFNCGQYQXOGWJX-FPOVZHCZSA-N 457.958 2.625 0 40 JFAB COc1ccc(F)cc1S(=O)(=O)N1CCC[C@H](C(=O)N2CCN(Cc3ccccc3)CC2)C1 13580814 YCSKFVQAFHGKAY-FQEVSTJZSA-N 475.586 2.579 0 40 JFAB COc1ccc(N(CC(=O)NCCSCc2ccccc2F)S(C)(=O)=O)c(OC)c1 13612253 FHLAOIVWAUUASQ-UHFFFAOYSA-N 456.561 2.659 0 40 JFAB O=C(Cn1cc(C(F)(F)F)ccc1=O)OCC(=O)N1c2ccccc2NC(=O)C12CCCC2 14182904 IFRFQIJFRGNYAW-UHFFFAOYSA-N 463.412 2.708 0 40 JFAB O=C(CCn1cnc2sccc2c1=O)N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1 14501668 GOWXJKRBIQSAAQ-UHFFFAOYSA-N 484.969 2.896 0 40 JFAB CN1CCN(S(=O)(=O)c2ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc2)CC1 14867856 HJKZXVULEOHFHL-UHFFFAOYSA-N 464.396 2.730 0 40 JFAB Cc1ccccc1NC(=O)CSc1nnc(CN(c2ccc(F)cc2)S(C)(=O)=O)n1C 20193874 KCWHDOLCVMDYAD-UHFFFAOYSA-N 463.560 2.960 0 40 JFAB C[C@@H](OC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)C(=O)c1ccc(Cl)cc1 21944165 WVSLDBCRQMAXFI-CYBMUJFWSA-N 455.891 2.928 0 40 JFAB CCc1ccc(N2C[C@@H](C(=O)O[C@@H](C)C(=O)NCC(=O)Nc3ccc(F)c(F)c3F)CC2=O)cc1 23868650 UPKYGWRXDVRIFG-ZFWWWQNUSA-N 491.466 2.706 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)CCOc3cc(C)ccc3C)CC2)c(C)c1 32910347 WUNQVFBQMCLWOG-UHFFFAOYSA-N 488.606 2.765 0 40 JFAB CN(CC(=O)NCc1ccco1)C(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1 32988649 QHXULGTZRPBDPK-JLHYYAGUSA-N 459.568 2.632 0 40 JFAB Cc1ccc(-n2nc(C)c(NC(=O)CN3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)c2C)cc1 35392585 LBXCLFUFTCZTET-XMMPIXPASA-N 489.576 2.720 0 40 JFAB CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5c(C)cc(C)cc54)[C@@H]3C2=O)cc1 35780368 JDQMDACKEZXFOY-ZZWZOVRCSA-N 473.529 2.911 0 40 JFAB biogenic O=C(Nc1ccc2c(c1)OCO2)N1CCN(Cc2cc(=O)n3nc(-c4cccs4)sc3n2)CC1 41077444 SCXXEGUZKBYLNT-UHFFFAOYSA-N 496.574 2.958 0 40 JFAB COc1ccc(NC(C)=O)cc1NC(=O)CNC(=O)N1CCN(c2ccc(Cl)cc2)CC1 49550658 RGPWUPQAYNVCTL-UHFFFAOYSA-N 459.934 2.777 0 40 JFAB COc1ccc(CNC(=O)Cn2c(=O)n(-c3ccccc3OC)c(=O)c3sccc32)cc1 57490855 OIBCTNWVQMYSNI-UHFFFAOYSA-N 451.504 2.548 0 40 JFAB COc1cc(/C=C/C(=O)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)cc(OC)c1OC 95352945 BWQRWEMJYAAFOE-RUDMXATFSA-N 457.502 2.648 0 40 JFAB COC(=O)Cn1/c(=N/C(=O)c2ccc(C(C)(C)C)cc2)sc2cc(S(N)(=O)=O)ccc21 100876783 NYXAFPZVUZXVJQ-ATJXCDBQSA-N 461.565 2.562 0 40 JFAB COc1ccc(CN(C)C(=O)C2CCN(S(=O)(=O)c3cc(F)ccc3OC)CC2)cc1 222619196 PKAWXAURCAXDAE-UHFFFAOYSA-N 450.532 2.902 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 222956340 XITAZAKNBKOCCQ-SFHVURJKSA-N 463.575 2.762 0 40 JFAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 223054450 PJRSEODIIUHCPL-HOTGVXAUSA-N 491.997 2.817 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C 223669106 TZIJQCZOUIAQRC-OAQYLSRUSA-N 488.654 2.778 0 40 JFAB CC(C)CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 224493299 LWORKXNIUIHEFM-HXUWFJFHSA-N 459.612 2.685 0 40 JFAB CCOc1ccc(-c2noc(CN(C)C(=O)[C@@H](C)Oc3ccc(N(C)S(C)(=O)=O)cc3)n2)cc1 224881450 MKCGGBWWHUJHMH-MRXNPFEDSA-N 488.566 2.957 0 40 JFAB CC[C@H](C)NC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(N2C(=O)CCC2=O)c1 225572027 BRROAQHOIGFNQM-AWEZNQCLSA-N 459.524 2.678 0 40 JFAB COC(=O)[C@]1(CCSC)N[C@H](c2ccc(OC)cc2OC)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 229913024 OZRQGFYSBQVKDI-QTDDQOEGSA-N 484.574 2.819 0 40 JFAB COc1ccc(CCNC(=O)[C@@H]2CN(C)C[C@H]2c2cccc(CNC3CCNCC3)c2)cc1 257210526 BUZPVONLJJAISX-IZZNHLLZSA-N 450.627 2.541 0 40 JFAB Cc1cc(C)n(CCOc2ccc(CN(C)C[C@@]3(O)CCCN(c4ncccn4)C3)cc2)n1 257234927 GVQJJVFNGMMIPM-VWLOTQADSA-N 450.587 2.832 0 40 JFAB COCCCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1Cl)S(C)(=O)=O 408625686 VWVSTHZGXQJISN-UHFFFAOYSA-N 453.948 2.511 0 40 JFAB Cc1cccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3cc(Cl)ccc3Cl)CC2=O)c1 408650470 AWDSMNCFNVXSSZ-AWEZNQCLSA-N 464.305 2.977 0 40 JFAB COC(=O)CN1C(=S)N(c2ccc(OC)cc2)C(=O)/C1=C/c1cc2c(cc1OC)OCO2 409062044 MJGWATKMTNURRV-PXNMLYILSA-N 456.476 2.580 0 40 JFAB CN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)CCCN1C(=O)[C@H]2Cc3ccccc3CN2C1=O 604404396 GFAHWUVBQOKWFK-YTFSRNRJSA-N 452.599 2.879 0 40 JFAB biogenic CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3cn(C)nc3C)CCO2)C1=O 643556633 MUCKUUHVDUOWDU-RUZDIDTESA-N 454.571 2.594 0 40 JFAB CC1=C2CC(=O)OC(C)(C)C2=CC[C@]2(C)[C@@H]1C[C@](C)(C(=O)O)[C@]13COC(=O)[C@]21C(=O)[C@@H](C)O3 1772591030 BSWBZDBSSOBIMI-WIVVUYOKSA-N 458.507 2.745 0 40 JFAB CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1 667514 CITWWZRXNHTBHL-UHFFFAOYSA-N 464.595 2.669 0 40 JFAB C[C@H](NC(=O)c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1)c1ccc(-n2ccnc2)cc1 9317677 YSOHEJZAVVUORP-UWJYYQICSA-N 454.552 2.821 0 40 JFAB O=C(CSc1ncnc2sccc12)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 9376918 OHAQJXVKKYZDTG-UHFFFAOYSA-N 466.585 2.846 0 40 JFAB CCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)n1 9431696 UFJKFDNVGGFWJO-CYBMUJFWSA-N 487.003 2.597 0 40 JFAB COc1cccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCCC3)c3ccccc23)c1 9519634 WQKBGECKPQNOSN-UHFFFAOYSA-N 455.536 2.685 0 40 JFAB CC(=O)c1ccc(O[C@@H]2O[C@H]3CO[C@H](c4cccc(Br)c4)O[C@@H]3[C@@H](O)[C@@H]2O)cc1 9592176 FPFBRQIPKFIBQG-HXIANDDZSA-N 465.296 2.591 0 40 JFAB C[C@H](Sc1ccc(S(=O)(=O)N2CCCCCC2)cn1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 9607934 WULGFXLUSUXSSG-AWEZNQCLSA-N 475.596 2.935 0 40 JFAB O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)Nc1ccccc1Cc1ccccc1 9721294 KGNZXBNQJNNMJJ-UHFFFAOYSA-N 451.548 2.862 0 40 JFAB Cc1ccc(NC(=O)CCCN2C(=O)NC3(CCCC3)C2=O)cc1S(=O)(=O)N1CCCCC1 10024533 WWOCUDJTJQDYPB-UHFFFAOYSA-N 476.599 2.753 0 40 JFAB Cc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NC[C@@H](c1ccco1)N1CCCCCC1 11998457 WQOZBKZBDGLBBP-IBGZPJMESA-N 495.623 2.550 0 40 JFAB COc1ccc(NC(=O)COC(=O)[C@H](CSC)N2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1Cl 12312010 RJLTVOCNGSJSNI-DZKIICNBSA-N 468.959 2.737 0 40 JFAB COCCNC(=O)[C@H](c1ccc(F)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1cc(C)cc(C)c1 12467289 CUJRRFRCNOPFCJ-FQEVSTJZSA-N 499.568 2.731 0 40 JFAB CNS(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)N2CCS[C@@H]2c2ccccc2F)cc1 12704683 HLJNQIWKXWJBCE-OGECGYFKSA-N 464.540 2.564 0 40 JFAB O=C(CNc1ccc(Cl)cc1F)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 12735917 IAGNBWWCXAIPKO-UHFFFAOYSA-N 483.949 2.585 0 40 JFAB CCOc1ccccc1NC(=O)[C@@H](C)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 12779151 IQACJTYGHWXSPR-GOSISDBHSA-N 457.596 2.908 0 40 JFAB CC[C@H](C(=O)Nc1ccc(OC)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 12890559 WGAKBBZIJPVSRB-HSZRJFAPSA-N 457.596 2.908 0 40 JFAB C[C@H]1c2cccn2CCN1CC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 13164491 MADPCMSVHXHIQQ-IBGZPJMESA-N 452.580 2.551 0 40 JFAB COc1cc(NC(=O)CSc2nnc(-c3ccc(NS(C)(=O)=O)cc3)o2)cc(OC)c1 13496166 HCRZYGRFSFUNSR-UHFFFAOYSA-N 464.525 2.856 0 40 JFAB O=C(CN(Cc1ccccc1)C(=O)CCC(=O)Nc1nccs1)NCc1ccc2c(c1)OCO2 13502006 HIOWGBCGNKPXQD-UHFFFAOYSA-N 480.546 2.936 0 40 JFAB CCC[C@@H](C(=O)NC[C@@H]1CCCO1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1cccc(F)c1 13502832 SVAFHWMACRYMCS-UNMCSNQZSA-N 491.585 2.601 0 40 JFAB Cc1ccc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1S(=O)(=O)N1CCCC1 13845242 DJIGBHNKPAWKCG-UHFFFAOYSA-N 454.552 2.830 0 40 JFAB Cc1ccc(N(Cc2nnc(S[C@@H](C)C(=O)Nc3nccs3)n2C)S(C)(=O)=O)cc1 15019690 CFHCCALKXWSHIQ-ZDUSSCGKSA-N 466.614 2.666 0 40 JFAB COC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(C)c4ccccc43)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 16735661 NMJYBHVJQAZBCJ-VFJWVMJUSA-N 487.581 2.878 0 40 JFAB CCOc1ccc(NC(=O)Cn2c(=O)n(Cc3ccccc3Cl)c(=O)c3nccnc32)cc1 16841878 VYXFYFLYGHSZCJ-UHFFFAOYSA-N 465.897 2.692 0 40 JFAB CCOC(=O)c1ccc(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3ncccc32)cc1 17306554 XRFKIMHTAUVCQA-UHFFFAOYSA-N 472.501 2.616 0 40 JFAB CC(C)c1ccc(N(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)S(C)(=O)=O)cc1 19856337 KDLIOQWXHAMDGH-UHFFFAOYSA-N 459.568 2.687 0 40 JFAB O=C1/C(=C/N[C@H]2CCS(=O)(=O)C2)c2ccccc2C(=O)N1c1cccc(Br)c1 20533367 OBWIRIJGZVMJQF-BGARDKSCSA-N 461.337 2.754 0 40 JFAB CCOC(=O)[C@@H]1C(=O)N(CCOC)c2nc3ccccc3n2[C@@H]1c1cc(OC)c(OC)cc1OC 20802476 SPFVEYPNDKNLKE-FCHUYYIVSA-N 483.521 2.824 0 40 JFAB COc1cccc(NC(=O)C(=O)NCCc2ccc(S(=O)(=O)NC3CCCCC3)cc2)c1 22229140 RMSIXAWQYZICBY-UHFFFAOYSA-N 459.568 2.604 0 40 JFAB O=c1cc(CN2CCN(Cn3nc(/C=C/c4ccccc4)[nH]c3=S)CC2)nc2sccn12 23258026 UBTULIJNQNPBPT-VOTSOKGWSA-N 465.608 2.956 0 40 JFAB COc1ccc(S(=O)(=O)N[C@H](C(=O)N2CCC[C@H](C(=O)Nc3ccccc3)C2)C(C)C)cc1 23422578 YIXHFOYVYGUGDZ-AVRDEDQJSA-N 473.595 2.875 0 40 JFAB O=C(c1ccc(F)cc1)N1CCC(C(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)CC1 23805324 VOWMFNQBWNTGST-UHFFFAOYSA-N 451.542 2.957 0 40 JFAB Cn1c(=O)n(C)c2cc(NC(=O)C3CCN(S(=O)(=O)Cc4ccc(Cl)cc4)CC3)ccc21 24608741 NXQASSJCCIHEKT-UHFFFAOYSA-N 476.986 2.711 0 40 JFAB Cc1ccc(C(=O)N[C@@H](C(=O)N2CCN(Cc3nc(N)c4ccccc4n3)CC2)C(C)C)cc1 25139421 LXNKAJISEJEBRQ-HSZRJFAPSA-N 460.582 2.619 0 40 JFAB O=C(c1ccco1)N1CCN([C@H]2c3ccccc3C[C@H]2NS(=O)(=O)c2ccccc2)CC1 25436466 SFWMECOAQMCNDY-GGAORHGYSA-N 451.548 2.682 0 40 JFAB CN1CCN(S(=O)(=O)c2ccc(NC(=O)CCCc3nc(-c4cccs4)no3)cc2)CC1 31707409 GRBXEONBBAQJIO-UHFFFAOYSA-N 475.596 2.696 0 40 JFAB CN1CCC2(CC1)NC(=O)N(CN(C)Cc1cn(-c3ccccc3)nc1-c1ccccc1)C2=O 32533496 LLAGBNSBSJEPFE-UHFFFAOYSA-N 458.566 2.945 0 40 JFAB COc1ccc(NC(C)=O)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1 32674572 IRVOTBYAHSZKEP-NRFANRHFSA-N 473.595 2.992 0 40 JFAB CC(C)[C@@H](NC(=O)Nc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 32676033 PKJTYGKODSKWMA-HSZRJFAPSA-N 484.622 2.855 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCN(c3cc(=O)n4nc(-c5ccccc5)sc4n3)CC2)cc1 32996216 ZNNOTJSXGQEYDS-UHFFFAOYSA-N 497.602 2.728 0 40 JFAB COc1ccc(CNC(=O)C2CCN(c3ncccc3S(=O)(=O)N3CCCCC3)CC2)cc1 33301024 SUAUFHGNFUFRPG-UHFFFAOYSA-N 472.611 2.798 0 40 JFAB COc1cc(Cl)c(C)cc1NC(=O)Cn1nc(S(=O)(=O)c2cccc(F)c2)ccc1=O 49421700 DJWDDCFNEOHCAN-UHFFFAOYSA-N 465.890 2.824 0 40 JFAB CCN1CCN(c2ccc(F)cc2[C@H](C)NC(=O)c2cccc(S(=O)(=O)N(C)C)c2)CC1 58130681 ZJXYGDRDDIEASS-KRWDZBQOSA-N 462.591 2.709 0 40 JFAB COc1ccccc1NC(=O)Cn1nc2n(Cc3ccc(C)cc3)c(=O)c3ccccc3n2c1=O 64580772 NNYPVBGBDXVXGD-UHFFFAOYSA-N 469.501 2.815 0 40 JFAB COc1ccc(C(=O)N2CCN(C(=O)c3nnn4c3CO[C@@H](c3ccc(Cl)cc3)C4)CC2)cc1 97943545 ARYRRHJPTWFSLG-OAQYLSRUSA-N 481.940 2.810 0 40 JFAB COc1cccc(N2CCN(Cc3coc(O)c(CN4CCN(c5ccccc5)CC4)c3=O)CC2)c1 101373515 CWQZXEGZQHEGCM-UHFFFAOYSA-N 490.604 2.998 0 40 JFAB CSCC[C@H](NC(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)C(=O)Nc1cccc(F)c1 135648824 HTMXVOWNEBNPTR-FCEWJHQRSA-N 458.559 2.877 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O 222413214 AWPKXLGRNCTJRD-MRXNPFEDSA-N 496.427 2.687 0 40 JFAB C[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 223126376 BDHGOLCTRLOMNI-GOSISDBHSA-N 485.606 2.596 0 40 JFAB CC(C)CCNC(=O)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)CN(C)S(C)(=O)=O 223332462 UBBDVTIYTWFCHN-QHCPKHFHSA-N 459.612 2.810 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 223562721 JGOFLGITXREJGZ-FQEVSTJZSA-N 459.612 2.931 0 40 JFAB CC(C)CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 224495523 ISDAZMVPNSXOSL-IBGZPJMESA-N 477.602 2.824 0 40 JFAB C[C@@H](C(=O)NCc1cccc(CN2CCCCC2)c1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 224669847 AKGQMQPKKCNPNX-IBGZPJMESA-N 487.622 2.915 0 40 JFAB CCOC(=O)N1CCN(C(=O)c2ccc(OC)c(CN(C)S(=O)(=O)c3ccc(C)cc3)c2)CC1 224784076 YWMYWTFZCOIYEG-UHFFFAOYSA-N 489.594 2.739 0 40 JFAB CC[C@@H](NC(=O)[C@@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 225090422 RXUWTKJWWIHFLB-BFUOFWGJSA-N 474.551 2.790 0 40 JFAB CC[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)c1ccc(S(C)(=O)=O)cc1 225539840 VVGUMABBPYFCEO-DYESRHJHSA-N 482.599 2.897 0 40 JFAB S=C(NCc1ccco1)Nc1nc(N2CCOCC2)cc(N2CCc3ccccc3C2)n1 225911978 JRMNEAOVZYJLNI-UHFFFAOYSA-N 450.568 2.956 0 40 JFAB C/C=C(\C)[C@H](O)[C@H](C)/C=C(\C)[C@H](O)[C@H](C)/C=C(\C)[C@H](O)[C@H](C)/C=C(\C)[C@H](O)[C@@H](O)C(=O)O 248240828 FAFFKNVECSVFQT-NVBGWBQZSA-N 454.604 2.589 0 40 JFAB biogenic,in-vitro C[C@H](C(=O)O)N1C(=O)[C@H]2[C@@H]3C[C@@H]([C@@H]4Sc5nc(O)sc5[C@H](c5ccc(N(C)C)cc5)[C@H]34)[C@H]2C1=O 251530086 FBHZBLHSTRRTPG-QEQVESMCSA-N 499.614 2.861 0 40 JFAB CN(C)CCOc1ccccc1C(=O)N(C)C[C@@]1(O)CCCN(c2ccnc3ccncc23)C1 257257246 KOSUZVFMFHWQDX-SANMLTNESA-N 463.582 2.674 0 40 JFAB Cc1nc(C(=O)N2CC[C@H](Oc3cccc(Br)c3)[C@@H](CC(=O)N3CCOCC3)C2)co1 257313022 UQRIASFUJRTFCW-JXFKEZNVSA-N 492.370 2.904 0 40 JFAB CN([C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccccc1)S(C)(=O)=O 260815287 VMFNAQOEZIBRTL-NRFANRHFSA-N 479.624 2.823 0 40 JFAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 260927903 HFZASQPTFXRFCV-ROUUACIJSA-N 493.601 2.932 0 40 JFAB COCCCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(C)c(C)c3)cc2)C1 408614868 IYRMAGNNNAIKBF-IBGZPJMESA-N 453.539 2.827 0 40 JFAB COc1ccc(S(=O)(=O)N(CC(=O)N2CC(=O)Nc3ccccc32)c2ccccc2)cc1 408616247 FJHVFZBEEIQARK-UHFFFAOYSA-N 451.504 2.876 0 40 JFAB CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H](C(C)C)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 408667474 UBWXUGCCBJNUEC-ZBWQPJPKSA-N 484.549 2.791 0 40 JFAB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3ccc(O)c(OC)c3)c2=O)=N1 409038271 VCQFIIRHQGLXFF-FNGUVFISSA-N 450.516 2.513 0 40 JFAB COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc(Cl)c1OCC(=O)O 409107105 UVTBVUQFJHBCAD-LZYBPNLTSA-N 473.869 2.652 0 40 JFAB O=C(c1ccc2n[nH]cc2c1)N1CCC[C@H](C(=O)N2CCC(c3nnc4ccccn34)CC2)C1 511466427 TVATXTBEOIVNRO-IBGZPJMESA-N 457.538 2.864 0 40 JFAB COCCNC(=O)C[C@@H]1CCN2C[C@@H]1C=CCOc1ccccc1CN(Cc1cccnc1)CC2=O 958317768 LREZCFCOHCYCKB-ZEQRLZLVSA-N 492.620 2.650 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(F)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 670500 MCOOKEDXHWJNJZ-CNSVBDKNSA-N 452.507 2.946 0 40 JFAB CCn1nc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c2ccccc2c1=O 2644493 NZYQXABODMTCMN-UHFFFAOYSA-N 455.521 2.926 0 40 JFAB CCOC(=O)CC[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(C)=O)C(=O)OCC 6546145 LAZWHUPSJRHVFT-ZEQRLZLVSA-N 498.576 2.704 0 40 JFAB CC[C@H]1CCc2sc(-c3nnc(SCC(=O)N[C@@]4(C)CCS(=O)(=O)C4)n3C)cc2C1 9216980 UPSIOHOPMNGOOC-RBZFPXEDSA-N 468.670 2.844 0 40 JFAB CCn1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccncc2)c(=O)c2cc3c(cc21)OCO3 9411041 XIVAMOPZJMRLPR-QFIPXVFZSA-N 498.539 2.803 0 40 JFAB CC1CCC2(CC1)NC(=O)N(NC(=O)Cn1cnc3scc(-c4ccc(F)cc4)c3c1=O)C2=O 9607356 YXWJWJLZXQRGJM-UHFFFAOYSA-N 483.525 2.796 0 40 JFAB CCN(Cc1ccc(OC)c(F)c1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 9670584 ONXHBOMTRUGMDP-UHFFFAOYSA-N 456.561 2.830 0 40 JFAB Cn1c(C[C@H]2CCS(=O)(=O)C2)nnc1SCC(=O)NC(c1ccccc1)c1ccccc1 9783514 CIIDMKPHBJMRRS-QGZVFWFLSA-N 470.620 2.790 0 40 JFAB CCOC(=O)C1=C(CS(=O)(=O)c2ccc(C)cc2)NC(=O)N[C@@H]1c1cc(OC)ccc1OC 9969363 GXVVPMFJVXMIKF-OAQYLSRUSA-N 474.535 2.657 0 40 JFAB Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)cc1 10022176 WKLGLTCFSMEHQK-UHFFFAOYSA-N 499.614 2.943 0 40 JFAB Cc1ccc(NS(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2C)cc1Br 11858086 HUPCCMWXCVGTFJ-UHFFFAOYSA-N 473.370 2.933 0 40 JFAB CC(=O)OC[C@@H]1O[C@@H](Sc2ccc(Cl)cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 12364538 FDRTYADXAMZRMR-HVTWWXFQSA-N 474.915 2.515 0 40 JFAB COc1ccccc1[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1)c1nccn1C 12601950 KGFPDJSMDKXGBU-QFIPXVFZSA-N 486.569 2.874 0 40 JFAB COc1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)cc1S(=O)(=O)N1CCCCC1 12777330 ZWEGVEABJBLRTM-LJQANCHMSA-N 471.579 2.857 0 40 JFAB CCN(Cc1ccc2c(c1)OCO2)C(=O)CN1C(=O)N[C@@](CC)(c2ccc(OC)cc2)C1=O 12794366 NSZOHXDBFAQZOL-DEOSSOPVSA-N 453.495 2.630 0 40 JFAB CCN(CC)C(=O)c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCCCO4)C2=O)cc1 14094698 XMLRLOUUUDBULW-AREMUKBSSA-N 494.548 2.736 0 40 JFAB Cc1nc2nc(=S)[nH]n2c(C)c1CCC(=O)NC[C@@H](c1ccc(F)cc1)N1CCOCC1 14237495 UUASWGRHIWYYAI-IBGZPJMESA-N 458.563 2.665 0 40 JFAB O=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)OCC(=O)N1CCN(C(=O)Nc2ccccc2)CC1 16660276 CQLVTGLBKCANSU-UHFFFAOYSA-N 496.608 2.629 0 40 JFAB COC(=O)c1[nH]c2ccccc2c1NC(=O)[C@H](C)N1CCN(Cc2ccc3c(c2)OCO3)CC1 19372318 ARRZZKMPMOZTHY-INIZCTEOSA-N 464.522 2.828 0 40 JFAB COc1ccc(Cl)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)NC[C@H]1CCCO1 20009479 QRODNXQGARSZON-QZTJIDSGSA-N 452.960 2.533 0 40 JFAB C[C@H](NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cccc(Br)c1 20020632 HIFZOYYGLYSAAM-HNNXBMFYSA-N 483.384 2.726 0 40 JFAB COc1ccccc1NC(=O)C1=C(C)Nc2nnnn2[C@@H]1c1cc(OC)c(OC)c(OC)c1 20133797 ULXWIXQIUPDDAY-LJQANCHMSA-N 452.471 2.635 0 40 JFAB CC(=O)c1cccc(NC(=O)CSc2nnc(CN(c3ccc(F)cc3)S(C)(=O)=O)n2C)c1 20193857 SMDLIEBVJQSOSD-UHFFFAOYSA-N 491.570 2.854 0 40 JFAB COc1ccc2[nH]c3c(c2c1)CCN[C@H]3c1c(O)[nH]c(=O)n(-c2cccc(C(F)(F)F)c2)c1=O 20519218 DSZYIZIGSGRXKK-IBGZPJMESA-N 472.423 2.975 0 40 JFAB O=C(c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)N1CCN(c2nccs2)CC1 21472719 BIRORQPTIQWMPU-UHFFFAOYSA-N 486.575 2.678 0 40 JFAB CN(CC(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1)Cc1c(F)cccc1Cl 21580765 DCBVWYVJTSUAMA-UHFFFAOYSA-N 457.930 2.583 0 40 JFAB CCCNc1ccc(S(=O)(=O)N(CC)CC)cc1NS(=O)(=O)c1ccc2c(c1)CC(=O)N2 22134296 LGKSVSDXQBTWEH-UHFFFAOYSA-N 480.612 2.834 0 40 JFAB COc1ccc(S(=O)(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1Cl 22227635 BDUGPIVXYGGICJ-UHFFFAOYSA-N 458.989 2.654 0 40 JFAB Cc1ccc(N(Cc2ccco2)C(=O)c2ccc(S(=O)(=O)N[C@@H]3CCS(=O)(=O)C3)cc2)cc1 22279714 CSLFWGQMVHIBRI-LJQANCHMSA-N 488.587 2.900 0 40 JFAB COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(C)C)cc3)c(=O)n2[C@@H]1c1cnn(C)c1C 22530762 UHJYEVMMTVECPA-ZNQKWNQWSA-N 450.564 2.574 0 40 JFAB Cc1cccc(C(=O)N[C@H](CCS(C)(=O)=O)C(=O)Nc2cccc(Br)c2)c1 24369597 MHDGJVKSTWEWEB-QGZVFWFLSA-N 453.358 2.929 0 40 JFAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc(N4C(=O)CCC4=O)cc3)CC2)c1C 31450311 ASYLFZPJPKQDGG-UHFFFAOYSA-N 483.590 2.720 0 40 JFAB COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)N[C@H](C)c2ccc(OC)c(F)c2)CC1 32745018 PFWDHNYPIXINAD-OAHLLOKOSA-N 478.542 2.899 0 40 JFAB COc1ccc(CCN2C[C@H](C(=O)O[C@H](C)C(=O)Nc3ccc(NC(C)=O)cc3)CC2=O)cc1OC 32957312 QBVUHZHEJVCIJP-VQIMIIECSA-N 497.548 2.624 0 40 JFAB COc1ccccc1NC(=O)c1nnsc1NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 33435750 WUWWMANWZQIIHV-KGLIPLIRSA-N 466.523 2.612 0 40 JFAB Cc1cc(C(=O)CSc2ccc(S(=O)(=O)N3CCN(C)CC3)cn2)c(C)n1C[C@@H]1CCCO1 36451016 JIUBDZBMEDOLAB-IBGZPJMESA-N 492.667 2.590 0 40 JFAB O=C(Cn1cnc2c(nnn2Cc2cc(F)cc(F)c2)c1=O)Nc1ccc(C(F)(F)F)cc1 40478105 QANBWQDYCVBUTR-UHFFFAOYSA-N 464.354 2.972 0 40 JFAB COc1cc(OC)c(NC(=O)Cn2nc3nc(Nc4ccccc4)ccn3c2=O)cc1Cl 57507391 JPIXTIOQHRLKJY-UHFFFAOYSA-N 454.874 2.944 0 40 JFAB CCOc1ccc(CCC2CCN(C(=O)CCNS(=O)(=O)c3cn(C)c(C)n3)CC2)cc1 58231050 ODURPJUFXPIGFV-UHFFFAOYSA-N 462.616 2.667 0 40 JFAB CCN1CCN(c2nc3ncn(CC(=O)Nc4ccc(C(F)(F)F)cc4)c(=O)c3s2)CC1 67225985 QEYOLASPJYOMFB-UHFFFAOYSA-N 466.489 2.652 0 40 JFAB CCCN(CCC)C(=O)Cn1c(=O)n(CC(=O)NC2CCCC2)c(=O)c2oc3ccccc3c21 72332014 HRDYJJMXZPVDIQ-UHFFFAOYSA-N 468.554 2.617 0 40 JFAB CCOC(=O)CN1C(=O)S/C(=C/c2cc(Br)ccc2OCC(=O)OC)C1=O 205676556 HQPPZLAVTLREGP-NTUHNPAUSA-N 458.286 2.600 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 223263378 SEMGTMIKANAKKH-KRWDZBQOSA-N 498.388 2.691 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 224754842 WEJHQCZCGRFSKJ-GOSISDBHSA-N 463.575 2.844 0 40 JFAB COC(=O)c1cc(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)ccc1C 224856921 MPZHDSYDIAITKC-UHFFFAOYSA-N 482.580 2.766 0 40 JFAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C 225096463 AWRFTXZVEBQIJL-OAQYLSRUSA-N 492.617 2.772 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C[C@H](NS(C)(=O)=O)c1ccc(Cl)cc1 225949275 DRTJRILKNKPIFM-SFHVURJKSA-N 474.004 2.518 0 40 JFAB COC(=O)[C@H]1CN(C(=O)CN(C2CCCCC2)S(=O)(=O)c2ccccc2)c2ccccc2O1 225998083 NPQRHAYKRIKYNB-JOCHJYFZSA-N 472.563 2.977 0 40 JFAB C[C@H](Sc1ccc(S(=O)(=O)N2CCOCC2)cn1)C(=O)N[C@H](C)[C@H]1C[C@H]2CC[C@H]1C2 245284657 SXIJBUIKCYKRDW-NLEPDTAZSA-N 453.630 2.524 0 40 JFAB CC1(C)OC[C@H](NC(=O)CCC(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)[C@H](c2ccccc2)O1 263586284 SDTJJRVVRLZXMW-PTNLABRWSA-N 479.577 2.583 0 40 JFAB biogenic Cc1ccc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1C(=O)N1CCOCC1 408626736 WGPHVBWZGHJHCZ-UHFFFAOYSA-N 497.539 2.997 0 40 JFAB CCCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(C(=O)OC)cc2)cc1 408666275 XYBWTBILABOJQK-UHFFFAOYSA-N 470.478 2.941 0 40 JFAB O=C(NC[C@H](c1ccc(C(F)(F)F)cc1)N1CCOCC1)N[C@H]1CCCN(c2ncccn2)C1 522938313 DMKOGXQRRCMOHR-VQTJNVASSA-N 478.519 2.837 0 40 JFAB CC(=O)N1CCC(N2CC[C@H]3CC(=O)N(CC4CC4)C[C@H](O)C(C)(C)COCCC[C@H]3C2)CC1 1534604492 QMZAMXVSOVETOJ-LSQMVHIFSA-N 477.690 2.762 0 40 JFAB COc1ccc2c(C)c(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c(=O)oc2c1OC 2125146 RWIHBMGLWQUKNV-IBGZPJMESA-N 464.474 2.955 0 40 JFAB biogenic COc1cccc(-c2nc3n(n2)[C@H](c2cc(OC)c(OC)cc2OC)C(C(N)=O)=C(C)N3)c1 4574576 DVCUYHRBKTYNEO-HXUWFJFHSA-N 451.483 2.754 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(F)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 8432656 MCOOKEDXHWJNJZ-UBXANZILSA-N 452.507 2.946 0 40 JFAB COC(=O)C1=C(CS(=O)(=O)c2cc(Cl)ccc2OC)NC(=O)N[C@H]1c1ccccc1 8603493 MRJYOHSFYMLTHU-SFHVURJKSA-N 450.900 2.604 0 40 JFAB COc1ccc(NC(=O)COC(=O)CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)cc1Cl 9170470 CKUKZSKJZUFEGM-HSZRJFAPSA-N 471.897 2.614 0 40 JFAB CCn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1S[C@@H](C)C(=O)Nc1nccs1 9328063 LNCBPJJYSWKMIV-NSHDSACASA-N 460.541 2.533 0 40 JFAB COc1ccc(C(=O)N(C)C[C@@H]2COc3ccccc3O2)cc1S(=O)(=O)NC1CCCC1 9516195 XQCUFZDMJYLXJL-GOSISDBHSA-N 460.552 2.828 0 40 JFAB O=C(COc1ccc(C(=O)c2ccccc2)cc1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 9596667 JKJOFJOQDVYALW-UHFFFAOYSA-N 480.542 2.956 0 40 JFAB COCCNS(=O)(=O)c1ccc(Cl)c(C(=O)NC2CCN(Cc3ccccc3)CC2)c1 9712088 UXWMMDURDVELAF-UHFFFAOYSA-N 466.003 2.659 0 40 JFAB Cn1c(C[C@@H]2CCS(=O)(=O)C2)nnc1SCC(=O)NC(c1ccccc1)c1ccccc1 9783509 CIIDMKPHBJMRRS-KRWDZBQOSA-N 470.620 2.790 0 40 JFAB COc1ccc(CC(=O)Nc2ncc(Cc3ccccc3)s2)cc1S(=O)(=O)N1CCOCC1 9908481 GYQQDGLTQXORSD-UHFFFAOYSA-N 487.603 2.945 0 40 JFAB O=C(Cn1nc(-c2cccs2)c2sc(N3CCOCC3)nc2c1=O)NC1CCCCC1 11666259 ALOCPSRFXBTHHP-UHFFFAOYSA-N 459.597 2.867 0 40 JFAB COCCn1c(SCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)nnc1-c1ccccc1 12353374 OIFPGFWVWKCIDM-UHFFFAOYSA-N 457.531 2.920 0 40 JFAB O=C(NCCCN1CCOCC1)c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 12525837 LYDSCJCCEFEQTI-UHFFFAOYSA-N 471.501 2.958 0 40 JFAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)OCC(=O)NC(=O)NC2CCCCC2)cc1 12605479 PNFOQOVWQMBVAC-UHFFFAOYSA-N 489.550 2.811 0 40 JFAB O=C(Cn1c(-c2cscn2)nc2ccccc21)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 12675749 CTDIUGALDZARNW-UHFFFAOYSA-N 483.575 2.819 0 40 JFAB Cc1ccc(-c2nnn(CC(=O)N(CCO)[C@H](C(=O)NC3CCCC3)c3ccc(Cl)cc3)n2)o1 12702286 IAKWCNSSDFNQPR-NRFANRHFSA-N 486.960 2.516 0 40 JFAB COCCCN(C(=O)c1cc(F)c(F)cc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12775864 AYBLMTPSDIQRPH-UHFFFAOYSA-N 478.883 2.782 0 40 JFAB C[C@H](C(=O)N(C)Cc1cccc(F)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 12893778 ACEKUGCBGSEOQQ-GOSISDBHSA-N 459.587 2.668 0 40 JFAB COc1cc(NC(=O)Cc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)c(OC)cc1Cl 12979017 DVAXGYTYYLVQCK-UHFFFAOYSA-N 484.958 2.568 0 40 JFAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 12982976 ULHJGDIWSDHUPZ-QFIPXVFZSA-N 475.517 2.762 0 40 JFAB COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)c1 12984697 RIYLPGBLSAGVER-GOSISDBHSA-N 461.492 2.557 0 40 JFAB COC(=O)c1sccc1S(=O)(=O)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1 13020948 VUOAJJZGAVFKCD-UHFFFAOYSA-N 452.598 2.584 0 40 JFAB CC(=O)N[C@H](Cc1ccccc1F)C(=O)NC1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 13565640 XJSKDMLOHXIZLF-RUZDIDTESA-N 497.592 2.996 0 40 JFAB O=C(C1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCC[C@@H](c2nnc3ccccn23)C1 13692914 RTJGRPDEXFISGL-LJQANCHMSA-N 453.568 2.536 0 40 JFAB C[C@H](O)CN(C[C@H](C)O)c1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CCN(C)C3 13770964 SLJSBZQRBQOLKB-KBPBESRZSA-N 463.003 2.657 0 40 JFAB COc1cc(/C=C/C(=O)N2CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc2c1OCCO2 14067748 SCOXUZDBJCRKDV-RMKNXTFCSA-N 472.563 2.711 0 40 JFAB Cc1ccc(-n2c(SCC(=O)N3CCN(Cc4ccccc4)CC3)nnc2N2CCOCC2)cc1 14094096 STKYDNQJMGMKIT-UHFFFAOYSA-N 492.649 2.849 0 40 JFAB COc1ccc(OC)c(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1 15082754 GTAPIGBLUIJSJG-UHFFFAOYSA-N 462.524 2.514 0 40 JFAB COc1ccc(C(=O)COC(=O)/C=C/c2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2Cl)cc1F 15513718 ZBBJEQCGBKPLKZ-YVARQFDVSA-N 470.906 2.792 0 40 JFAB O=C1[C@@H]2[C@@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1c1ccccc1 16009906 HDMHJKBCBGGPAR-CQAGSAPUSA-N 457.461 2.699 0 40 JFAB CCOc1ccc(-n2c(SCC(=O)OCc3nc(N)nc(N)n3)nc3ccccc32)cc1 17709738 WWFFWZQUDUTLJD-UHFFFAOYSA-N 451.512 2.609 0 40 JFAB C[C@H](NC(=O)CCCCCNC1=NS(=O)(=O)c2ccccc21)c1ccc(-n2cncn2)cc1 18159144 VQUUAPRSPCZTCP-KRWDZBQOSA-N 466.567 2.744 0 40 JFAB COC(=O)c1ccc(CS(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1 20111683 MDJQKGNQGLSNEZ-UHFFFAOYSA-N 490.563 2.623 0 40 JFAB O=C(Nc1c2c(nn1-c1ccccc1)CCC2)c1ccc(S(=O)(=O)N2CCOCC2)cc1 22088239 RMKSBYQQUCVCRU-UHFFFAOYSA-N 452.536 2.634 0 40 JFAB Cc1ccc(CNC(=O)[C@H](C)Sc2nc(C3CC3)nc3c2c(=O)[nH]c(=O)n3C2CC2)cc1 22419145 OCWODXLUNRNIOH-ZDUSSCGKSA-N 451.552 2.798 0 40 JFAB Cc1sc2nc(CN3CCN(CC(=O)N[C@H]4CCCc5ccccc54)CC3)[nH]c(=O)c2c1C 22942197 WSSWCAWYZIRSEA-FQEVSTJZSA-N 465.623 2.913 0 40 JFAB CN(C)S(=O)(=O)c1ccc(C(=O)N(CCN2CCOCC2)c2nc3c(F)cccc3s2)cc1 22998286 LJXJGNGSNFIRQB-UHFFFAOYSA-N 492.598 2.665 0 40 JFAB Cc1ccc(-n2c(-c3ccncc3)nn(CN3CCN(CC(=O)NC(C)C)CC3)c2=S)cc1 24757704 HPSBSFATQJGNMW-UHFFFAOYSA-N 465.627 2.873 0 40 JFAB CCCS(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc2)C1 32913062 CWGQRQXZPPNFHY-OTWHNJEPSA-N 485.672 2.744 0 40 JFAB CCc1ccc(-c2nn(C)c(=O)c3c2CCCC3)cc1S(=O)(=O)Nc1ccc(C(N)=O)cc1 46027670 ZHSWUIVBNAOMER-UHFFFAOYSA-N 466.563 2.788 0 40 JFAB COc1ccc(N2C(=O)/C(=C\Nc3ccc(S(N)(=O)=O)cc3)c3ccccc3C2=O)cc1OC 96634934 IBBLUNROKTXECF-ZHZULCJRSA-N 479.514 2.991 0 40 JFAB COc1ccc(N2C(=O)/C(=C\NCCCN3CCOCC3)c3ccccc3C2=O)cc1OC 102305493 YGMRFBFTRQCLMX-FXBPSFAMSA-N 451.523 2.544 0 40 JFAB CCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ccccn3)n2C)cc1 197340327 IXDAIHWITNHTKY-OAHLLOKOSA-N 454.556 2.587 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 222963917 DFZOZGLQPOZNKE-CQSZACIVSA-N 487.956 2.938 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 223450976 XWPDPAITNBZJKU-JOCHJYFZSA-N 475.611 2.795 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C 223879262 XQOKJXNVGIFWKX-KRWDZBQOSA-N 496.580 2.521 0 40 JFAB O=C1O[C@]2(CCN(C(=O)c3ccccc3OCCN3CCOCC3)C2)CN1Cc1ccccc1 257237378 HGFPCWSNKPLGNM-SANMLTNESA-N 465.550 2.635 0 40 JFAB Nc1ncc(-c2cccc(C(F)(F)F)c2)c([C@H]2CCCCN2C(=O)CCN2C(=O)COCC2=O)n1 257255374 KHEKFHRMYNXAMI-QGZVFWFLSA-N 491.470 2.574 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)NS(=O)(=O)c1ccc(Br)cc1 257255922 KJKLEKBWHGZNKI-UHFFFAOYSA-N 487.397 2.661 0 40 JFAB COc1cccc(-c2cnc(N)nc2[C@H]2CCCN2C(=O)c2ccnc(N3CCOCC3)c2)c1 257300300 RTUACWINDPSLCS-OAQYLSRUSA-N 460.538 2.943 0 40 JFAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(CCNC(=O)c3ccccc3F)n2C)cc1 408596039 MWINQEXRODHCLP-UHFFFAOYSA-N 485.541 2.834 0 40 JFAB CCOc1ccccc1N(CC(=O)NCCCn1ccnc1)S(=O)(=O)c1ccc(C)cc1 408601676 BEAQCPLEMRXCKQ-UHFFFAOYSA-N 456.568 2.992 0 40 JFAB Cc1cc(NC(=O)COC(=O)[C@@H](C)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)ccc1Br 408651359 AVFHOWMNHHHMOG-VQOQZMAISA-N 463.328 2.659 0 40 JFAB Cc1nc(CN2CC[C@@]3(CN(C(=O)CN(C)C(C)C)C[C@@H]3c3cn(C(C)C)cn3)C2=O)cs1 585106505 ZPWIAUQKGFKILC-YKSBVNFPSA-N 472.659 2.914 0 40 JFAB Cc1ccc(CC(=O)N2CCO[C@@](COc3ccc(F)cc3)(CC(=O)N3CCOCC3)C2)cc1 585283152 CQFQGTSJGXRUBX-SANMLTNESA-N 470.541 2.602 0 40 JFAB Cc1cc(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@@H](C(C)C)NC(=O)C2)no1 643558919 HEMVRSQTDFWLEJ-IBGZPJMESA-N 476.961 2.822 0 40 JFAB CC(C)OC[C@@H](O)CNC(=O)c1ccc2c(c1)OCCCCCNC(=O)CN(Cc1ccccc1)C2 643571372 JFQLEINGELEUHQ-VWLOTQADSA-N 497.636 2.883 0 40 JFAB C[C@H](OC(=O)CNC(=O)c1sc2ccccc2c1Cl)C(=O)Nc1ccc(S(N)(=O)=O)cc1 2641751 ZGFLKOSBCROZPL-NSHDSACASA-N 495.966 2.502 0 40 JFAB COc1ccc(N2CCCn3c2nc2c3c(=O)n(Cc3ccccc3F)c(=O)n2C)c(OC)c1 8468787 SXOZQAOZAGONHV-UHFFFAOYSA-N 465.485 2.643 0 40 JFAB COc1ccc(C(=O)O[C@H](C)c2nc3ccccc3c(=O)[nH]2)cc1S(=O)(=O)N1CCCC1 8882706 MKORXOYDYOLHKV-CQSZACIVSA-N 457.508 2.634 0 40 JFAB C[C@H](NC(=O)C1CCC(CNS(=O)(=O)c2ccc(F)cc2)CC1)C(=O)NCCc1ccccc1 8992261 ZYMMEQUUIIJDNJ-PELRDEGISA-N 489.613 2.774 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc([C@H](C)NC(=O)CCc2nc3ccccc3[nH]c2=O)cc1 9461612 BBWIUMXIZVVLPG-INIZCTEOSA-N 456.568 2.764 0 40 JFAB CSc1nc2ccc(NC(=O)[C@H]3C[C@@H](O)CN3S(=O)(=O)c3ccc(F)cc3)cc2s1 9539767 LIHSREWVLLDEOS-CZUORRHYSA-N 467.569 2.920 0 40 JFAB CN(C)CCN(C(=O)c1ccc(N2C(=O)CCC2=O)cc1)c1nc2cc3c(cc2s1)OCO3 9604041 ZFDLTWMKPJIOBL-UHFFFAOYSA-N 466.519 2.887 0 40 JFAB CCCN1CCc2c(sc(NC(=O)CCS(=O)(=O)c3ccc(F)cc3)c2C(N)=O)C1 9630006 WHRIHKPFJGFXSD-UHFFFAOYSA-N 453.561 2.557 0 40 JFAB O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1cccc(S(=O)(=O)N2CCOCC2)c1 9670945 KAVNXIIEIIJRNZ-UHFFFAOYSA-N 499.511 2.815 0 40 JFAB CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)CSc1ncnc3c1oc1ccccc13)n2C 9672131 ZXPXBEAEGOKMBQ-UHFFFAOYSA-N 494.533 2.748 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)Nc2ccc(C)cc2)cc1 9745490 XTUMWHGUIXRYHY-IBGZPJMESA-N 459.568 2.692 0 40 JFAB CCc1nn2c(=O)cc(CSc3nnc(N4CCOCC4)n3-c3ccccc3CC)nc2s1 9782532 NVUZYBZTJDCYNF-UHFFFAOYSA-N 483.623 2.985 0 40 JFAB CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)N2CCOC)cc1 9892239 RVQZYULXVJFDLW-HXUWFJFHSA-N 453.495 2.984 0 40 JFAB COc1cccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2cccnc2)c1 9973753 JGCZYSPDGNJULN-RTWAWAEBSA-N 494.456 2.573 0 40 JFAB COc1ccc(NC(=O)[C@H](OC(=O)c2ccc(C)cc2)[C@H](OC(=O)c2ccc(C)cc2)C(=O)O)nn1 9973881 ISJWSYSXSPSAND-RTWAWAEBSA-N 493.472 2.576 0 40 JFAB COc1ccc(NC(=O)[C@@H](OC(=O)c2cccc(C)c2)[C@H](OC(=O)c2cccc(C)c2)C(=O)O)nn1 9973911 WGMRPRYKNBPGLZ-SFTDATJTSA-N 493.472 2.576 0 40 JFAB Nc1c(N(C(=O)C[C@H]2OC(=O)c3ccccc32)C2CCCC2)c(=O)[nH]c(=O)n1Cc1ccccc1 9986515 JXJDJUWVHYTVRY-HXUWFJFHSA-N 474.517 2.745 0 40 JFAB Cc1nc(S[C@H](C)C(=O)N[C@H](C)c2ccc(F)cc2)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1 10525699 YCQRMVNXUNHZNL-ZIAGYGMSSA-N 473.574 2.952 0 40 JFAB O=S(=O)(NC1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)c1cccs1 10680099 ASFUQTLWVGSRJU-UHFFFAOYSA-N 454.517 2.899 0 40 JFAB COCCCN(C(=O)c1ccc(F)cc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12784065 XQMPRGLKSYZVBN-UHFFFAOYSA-N 460.893 2.643 0 40 JFAB C[C@H](OC(=O)[C@@H]1CC(=O)N(C2CCCC2)C1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 12847382 NVVGLRWQSGYDMB-ZWKOTPCHSA-N 491.610 2.523 0 40 JFAB COc1c(Br)cc(Cl)cc1S(=O)(=O)NC[C@@H](C(C)C)N1CCOCC1 12871015 HUEJRIAKEGRBKV-AWEZNQCLSA-N 455.802 2.746 0 40 JFAB CC(C)CN(CC(C)C)C(=O)CN(Cc1ccco1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12947846 NECXQEITQCWMMT-UHFFFAOYSA-N 481.597 2.907 0 40 JFAB CCOC(=O)C1=C(COC(=O)c2cc3ccccc3c(=O)[nH]2)NC(=O)N[C@H]1c1ccc(OC)cc1 12972734 SIZFRCLRZJONMA-NRFANRHFSA-N 477.473 2.565 0 40 JFAB CCN(CC(=O)Nc1c(F)cccc1F)Cc1nc2sc(C(=O)OCCOC)c(C)c2c(=O)[nH]1 13063213 SRFZIMCBYMHWOV-UHFFFAOYSA-N 494.520 2.835 0 40 JFAB COCCn1nnnc1C1(N(Cc2ccco2)Cc2cc3cc(C)ccc3[nH]c2=O)CCN(C)CC1 13510449 GVCPMTXCHFLUKH-UHFFFAOYSA-N 491.596 2.686 0 40 JFAB CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@@H]1CC(=O)N(C)c2ccccc21 14018605 XYQKFOMYIYQNKA-LJQANCHMSA-N 487.578 2.584 0 40 JFAB C[C@H](NC(=O)CSc1nnc(-c2cccs2)n1C1CC1)c1ccc(S(N)(=O)=O)cc1 14157852 BKMVFKOSIZMHLK-LBPRGKRZSA-N 463.610 2.958 0 40 JFAB O=C(CSc1nnc(COc2ccc(Cl)cc2)o1)NN1C(=O)NC2(CCCCC2)C1=O 14168424 BVPYICIXGBXJOY-UHFFFAOYSA-N 465.919 2.680 0 40 JFAB COc1ccc(NC(=O)/C=C2\SC(=O)N(CC(=O)Nc3ccc(C(=O)O)cc3)C2=O)cc1 16754414 WMLIXARDJFYDQN-YBEGLDIGSA-N 455.448 2.550 0 40 JFAB CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3CCOC)N3CCN(c4ccc(F)cc4)CC3)cc2c1 19972948 XDLKIOLISZKPSQ-XMMPIXPASA-N 491.571 2.774 0 40 JFAB CCN(Cc1ccccc1)C(=O)CN1C(=O)N(c2cc(C)cc(C)c2)[C@H]2CS(=O)(=O)C[C@H]21 20979466 IUFGBXNZUSHLTE-YADHBBJMSA-N 455.580 2.760 0 40 JFAB COc1ccc(NC(=O)C(=O)NCCc2ccc(S(=O)(=O)NC3CCCCC3)cc2)c(OC)c1 22229300 SKIWFFKANUAEFA-UHFFFAOYSA-N 489.594 2.612 0 40 JFAB CCN1CCN(C(=O)c2cc(OC)c(OC)cc2N(Cc2ccccc2F)S(C)(=O)=O)CC1 22254655 YSNWNQWIXIWRFF-UHFFFAOYSA-N 479.574 2.587 0 40 JFAB COc1ccc([C@H](NC(=O)CN2CCN(CC(=O)N3CCCCCC3)CC2)c2ccccc2)cc1 22805195 NJIVXRWAZUHIIL-MUUNZHRXSA-N 478.637 2.921 0 40 JFAB CCN(CC(=O)Nc1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc(Br)cc1 23742911 NPOIKBPRYFZHQQ-UHFFFAOYSA-N 455.330 2.870 0 40 JFAB CSCC[C@@H](C(=O)NCc1ccc(Cn2cccn2)cc1)N1C(=O)[C@H]2CCCC[C@H]2C1=O 24747647 HLLCLNJYNZLJFQ-HBMCJLEFSA-N 454.596 2.845 0 40 JFAB COC(=O)[C@@H](c1ccc(Cl)cc1)N1CCN(C(=O)Cc2cc(OC)c(OC)c(OC)c2)CC1 31794765 WNSWCNXJQBZUKP-JOCHJYFZSA-N 476.957 2.967 0 40 JFAB C[C@H](NC(=O)CSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)c1cccc(NS(C)(=O)=O)c1 32916069 SQKREIDOPVCPBS-LBPRGKRZSA-N 492.648 2.955 0 40 JFAB NC(=O)c1ccn(-c2cccc(NC(=O)C3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)c2)n1 32931911 XWYLWWQSMRNBSX-FOWTUZBSSA-N 479.562 2.622 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CCN(CC(=O)Nc3cccc(C)c3C)CC2)cc1 35488999 ZPNPSVJCIDKPHV-DEOSSOPVSA-N 498.649 2.548 0 40 JFAB COCCN1CCN(c2ccc(NCc3cc4c(OC)c(OC)c(OC)cc4[nH]c3=O)cc2)CC1 57718203 ZGVHXLYVODSJJB-UHFFFAOYSA-N 482.581 2.934 0 40 JFAB CC(=O)N1CCc2cc([C@H](O)CN3[C@H]4CC[C@@H]3CC(O)(c3ccc5c(c3)OCO5)C4)ccc21 57774474 PYGZACYHCWQSAK-WTIKXFBWSA-N 450.535 2.872 0 40 JFAB Cc1cc2nc(SCC(=O)NCc3ccc4c(c3)OCO4)n(Cc3ccco3)c(=O)c2[nH]1 67236483 SAGABEWAIFSWFA-UHFFFAOYSA-N 452.492 2.812 0 40 JFAB CCOC(=O)C1=C(CN2CCc3ccccc3C2)NC(=O)N[C@H]1c1cc(OC)c(OC)cc1OC 67287382 LBSGDANMPOFUMN-DEOSSOPVSA-N 481.549 2.942 0 40 JFAB COc1cc(N2C(=O)C[C@H](c3c(C)nn(-c4nc5ccccc5[nH]4)c3O)C2=O)cc(OC)c1OC 100069184 XJJFQMNRLZNXCQ-CQSZACIVSA-N 477.477 2.836 0 40 JFAB O=C(O)CCCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@H](c2ccc(F)cc2)c2sc(=O)[nH]c2S[C@H]31 100902105 PTVVBLNROMZEGB-YEIWLDHTSA-N 488.562 2.914 0 40 JFAB O=C1CCCN1CCCNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)CC1 101496773 YVLXDUHGEMQGFK-CALCHBBNSA-N 456.008 2.553 0 40 JFAB COc1ccc(OC[C@@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)cc1 216271539 ZKYLQSBJKHFLLL-QGZVFWFLSA-N 464.559 2.960 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 223540980 AFTYUZCUFTXRNW-INIZCTEOSA-N 451.976 2.514 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C 224211238 NLUTWLXEOOZCAP-JOCHJYFZSA-N 492.617 2.690 0 40 JFAB CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 225401629 QURRWHCLPWZZRH-QFIPXVFZSA-N 493.601 2.934 0 40 JFAB CCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(C(C)=O)cc3)CC2=O)cc1 408655816 MHOQEQDZTSJTLO-GOSISDBHSA-N 452.463 2.601 0 40 JFAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3cccc(C)c3)C2)cc1 408658881 RTIUODNCLXGWJH-FQEVSTJZSA-N 495.532 2.627 0 40 JFAB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(OC)c(OCC(=O)O)cc2Br)C1=O 409065865 KUMWFYCJJBAJER-XEPABTDDSA-N 474.285 2.519 0 40 JFAB O=C(NCc1ccccc1CS(=O)(=O)N1CCOCC1)N1CCO[C@@H](c2ccccc2Cl)C1 508151106 YVXYDNSPAVHTFM-JOCHJYFZSA-N 494.013 2.785 0 40 JFAB CCCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nnc12 3375268 FOMYXYRWERWVSS-UHFFFAOYSA-N 451.508 2.956 0 40 JFAB O=C(OCCN1C(=O)c2ccccc2C1=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 3564644 LLWACCCARZYGDW-UHFFFAOYSA-N 476.510 2.891 0 40 JFAB O=C(CCCn1c(SCC(=O)NC2CCCC2)nc2ccccc2c1=O)NC[C@@H]1CCCO1 4079457 LAENYVHMUJYIMJ-SFHVURJKSA-N 472.611 2.623 0 40 JFAB CCn1cnc2c1c(=O)n(CC(=O)N1CCS[C@@H]1c1ccccc1F)c(=O)n2Cc1ccccc1 8709926 WNXRZTLCWDOQID-XMMPIXPASA-N 493.564 2.841 0 40 JFAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)CN2C(=O)N[C@]3(CCCCc4ccccc43)C2=O)c1 8772546 KPXGZPINFHHALY-VWLOTQADSA-N 498.605 2.829 0 40 JFAB CN1CCN(c2ccc(Cl)cc2NC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)CC1 8825970 XRKLELFATXPWPE-MRXNPFEDSA-N 470.957 2.855 0 40 JFAB O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 8965571 RMUGXRMPRPABFV-QGZVFWFLSA-N 485.562 2.624 0 40 JFAB Cc1ccc(NC(=O)CN(C)C(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)cc1 9671253 OOJZIUINPZKWGL-UHFFFAOYSA-N 458.584 2.556 0 40 JFAB CCOc1ccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]32)cc1 9674797 HUDMPFOSWPBKHA-ROUUACIJSA-N 472.299 2.780 0 40 JFAB COc1ccccc1-n1c(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)nnc1-c1cccs1 9716315 VEHJRKCNSTYVFW-UHFFFAOYSA-N 496.574 2.747 0 40 JFAB Cc1cc(=O)c(C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)nn1-c1ccccc1 9836329 JSASBNIEXOFSBY-UHFFFAOYSA-N 452.536 2.968 0 40 JFAB COC(=O)c1ccc2c(=O)[nH]c(COC(=O)c3ccccc3SCC(=O)N3CCCC3)nc2c1 9884360 AFHYGFQJLBRJFU-UHFFFAOYSA-N 481.530 2.781 0 40 JFAB CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)Nc3ccc(F)cc3)CC2)c1 10263326 WNTHZDXXWYZCRC-MRXNPFEDSA-N 476.526 2.999 0 40 JFAB CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)NCCCOC1CCCCC1)n2C 10737598 GRLKRARNYPHDEZ-UHFFFAOYSA-N 450.605 2.612 0 40 JFAB CN(CC(=O)N1CCN(Cc2ccccc2)CC1)C(=O)c1ccc(Cn2nnc3ccccc32)cc1 12594487 KHDJSOCRSKSAJI-UHFFFAOYSA-N 482.588 2.896 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)Nc2cc(OC)cc(OC)c2)cc1 12653350 VVEYRLAILOHURO-FMIVXFBMSA-N 476.551 2.929 0 40 JFAB O=C(CNC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1ccccc1Br 12753249 JJHNVNVLTJHAPA-UHFFFAOYSA-N 480.384 2.992 0 40 JFAB CC(=O)c1ccc(OCC(=O)N(c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)C2CCCC2)cc1 13027051 JOYICKSPZLWLSH-UHFFFAOYSA-N 476.533 2.724 0 40 JFAB C[C@@H](C(=O)N1CCc2ccccc21)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 13117961 UXZQNBJNSQZWKA-INIZCTEOSA-N 467.513 2.990 0 40 JFAB COCCNC(=O)[C@H](c1ccc(OC)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1 13509195 FMABOUITZGXBAU-VWLOTQADSA-N 473.533 2.977 0 40 JFAB CCCCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NCCOC)c1ccc(OC)c(OC)c1 13509236 QAPGPUOVBNBFMY-XMMPIXPASA-N 483.569 2.581 0 40 JFAB C[C@@]1(C2CC2)NC(=O)N(CC(=O)NCc2cn(Cc3ccccc3)nc2-c2ccccc2)C1=O 14503067 JHWFJJUSYQKWLA-SANMLTNESA-N 457.534 2.935 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 15438388 RRFRHSBTDBDUPQ-UHFFFAOYSA-N 479.624 2.757 0 40 JFAB CC(C)N(C)S(=O)(=O)c1ccc(NC(=O)c2ccc(=O)n(CCOc3ccccc3)n2)cc1 15812157 HIKXSBYWQDHITC-UHFFFAOYSA-N 470.551 2.604 0 40 JFAB CCc1ccc2c(c1)[C@@]1(N[C@@H](CCSC)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2 15959217 QLIBMHACSRMFAV-MSZDEVHKSA-N 463.603 2.965 0 40 JFAB biogenic CCc1ccc2c(c1)[C@@]1(N[C@H](CCSC)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2 15959219 QLIBMHACSRMFAV-CQAGSAPUSA-N 463.603 2.965 0 40 JFAB biogenic O=C(c1cc(Br)ccc1F)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 16179846 JXAAQDSYIFIFMH-UHFFFAOYSA-N 451.321 2.616 0 40 JFAB COc1ccc([C@@H](NC(=O)c2ccc3c(c2)C[C@H](C)N3S(C)(=O)=O)c2nccn2C)cc1 16476065 PCRSMJDMNDNOQG-YCRPNKLZSA-N 454.552 2.659 0 40 JFAB COc1ccc(-c2cc3c(=O)[nH]nc(SCC(=O)c4ccc5c(c4)OCO5)n3n2)cc1OC 16843726 CQBJLMSQJYGYLE-UHFFFAOYSA-N 466.475 2.806 0 40 JFAB Cc1ccc(C(=O)Nc2ccc(I)cc2C(=O)NCCN2CCOCC2)cc1 19908573 WCHBOCFJKNZKIX-UHFFFAOYSA-N 493.345 2.914 0 40 JFAB CCCN1CCN([C@H](c2cc3ccc(OC)cc3[nH]c2=O)c2nnnn2C2CCCC2)CC1 20080335 IDKIAPWPOCADJQ-JOCHJYFZSA-N 451.575 2.755 0 40 JFAB CN1CCN(CCCNC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)CC1 20458594 VZBOHDCQAHVPQN-UHFFFAOYSA-N 450.992 2.508 0 40 JFAB COCCN(CCOC)C(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccncc3)[C@@H](C)[C@@H]2[C@H]1O 20466984 FUAUSMDWWAWJJB-GDQGXXANSA-N 489.657 2.761 0 40 JFAB biogenic,in-vitro CCOc1ccccc1NC(=O)C(=O)NCCc1ccc(S(=O)(=O)NC2CCCCC2)cc1 22228615 QLQKOSQQCQPWPO-UHFFFAOYSA-N 473.595 2.994 0 40 JFAB CCOc1cc2c(cc1CNC(=O)CN1C(=O)N[C@](C)(c3ccc(C)cc3)C1=O)O[C@@H](C)C2 23846069 GIRXBVXAAPJMKE-IVCQMTBJSA-N 451.523 2.801 0 40 JFAB Cc1c(-n2c(/C=C3\C(=O)N[C@@H]4C=CC=C[C@H]34)nc3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C 32000176 ORVCYAZRLOAZIC-YJHJLKQMSA-N 477.524 2.808 0 40 JFAB CCN1CCN(C(=O)c2nc(-c3ccc(F)cc3)cc3c2nc(C)n3[C@@H]2CCS(=O)(=O)C2)CC1 32501625 LORIPDMLAZXXTD-LJQANCHMSA-N 485.585 2.683 0 40 JFAB CC(=O)c1ccc(S(=O)(=O)NCc2ccc(C(=O)NCC3(N(C)C)CCCC3)cc2)cc1 32921877 APTLXZFKHGFLBR-UHFFFAOYSA-N 457.596 2.972 0 40 JFAB CCOC(=O)c1c(NC(=O)N2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)sc(C)c1C 40149930 GMALWRLMALTKEA-UHFFFAOYSA-N 476.580 2.840 0 40 JFAB CC[C@@H](c1nnnn1CS(=O)(=O)c1ccc(C)cc1)N1CCN(c2ccc(F)cc2)CC1 57671678 OVBXTTODAYZFDG-NRFANRHFSA-N 458.563 2.825 0 40 JFAB COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=S)NC(=O)Cc2ccc(Cl)cc2)c1 59294582 UXLLWMGJEWYPJW-UHFFFAOYSA-N 460.987 2.934 0 40 JFAB O=C(NCc1ncc(-c2ccccc2)[nH]1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 62577297 GPTDOGOWHCXLOK-UHFFFAOYSA-N 482.562 2.565 0 40 JFAB O=C(c1cccc(C(=O)c2ccc(C(=O)O)c(C(=O)O)c2)c1)c1ccc(C(=O)O)c(C(=O)O)c1 95869700 FOCQMELIWLXNGL-UHFFFAOYSA-N 462.366 2.941 0 40 JFAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 222641639 WBBKGZJCUNIXTB-QGZVFWFLSA-N 463.575 2.924 0 40 JFAB NC(=O)Cc1ccc(NC(=O)CCc2ccc(S(=O)(=O)NCc3ccccc3)cc2)cc1 222865953 VWWGZXUIIDJBIQ-UHFFFAOYSA-N 451.548 2.764 0 40 JFAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 222976637 YLFQMSDMOLICTO-HXUWFJFHSA-N 474.627 2.633 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 223122377 GWPNLNPGKITDMS-FQEVSTJZSA-N 482.002 2.668 0 40 JFAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223132212 LXICMKVRHKFQEL-FCEUIQTBSA-N 453.583 2.970 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 223528293 RJBYJLJAAOYYCE-OAHLLOKOSA-N 469.966 2.799 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 224994228 FDDHRWWLZDMQTL-KRWDZBQOSA-N 479.574 2.544 0 40 JFAB C[C@H](NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2Cl)C1)c1ccccc1 408651803 FEJGEWMCBSJAFI-DZGCQCFKSA-N 478.332 2.907 0 40 JFAB O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2)C1)Nc1ccc(Br)c(Cl)c1 408652729 HDFPHMCQPVMIGS-CYBMUJFWSA-N 494.729 2.778 0 40 JFAB Cc1ccc(SCCNC(=O)[C@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1 408704629 QSBYIXPCYKOBLV-INIZCTEOSA-N 450.582 2.829 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(C)cc1 408823038 DFANQBUAQAWCQI-WVWKGNOCSA-N 494.569 2.830 0 40 JFAB COC(=O)c1ccccc1NC(=O)CSc1nnc(CNC(=O)c2ccc(C)cc2)n1C 409331775 PBBWDOAZZGGZKO-UHFFFAOYSA-N 453.524 2.571 0 40 JFAB CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccccc1C(=O)OC 409356465 GTILNGKIPKZUKP-UHFFFAOYSA-N 483.550 2.754 0 40 JFAB O=C(CS[C@H](c1ccccc1)c1ccc(Cl)cc1)N1CCN(C(=O)Cn2cnnn2)CC1 515596127 KQMIOGNHKGBBLW-JOCHJYFZSA-N 470.986 2.520 0 40 JFAB COC[C@@H]1CCCN(C(=O)CN2CCC3(CCCCc4ccccc4OCCNC3=O)CC2)C1 643558043 ARTWMCMNMPIJML-JOCHJYFZSA-N 471.642 2.875 0 40 JFAB CCC(=O)N1CCCN(C(C)C)CCCN(C(=O)CN2CCN(C)CC2)Cc2cc(F)c(F)cc21 643581223 FEZNNXUGBTVIJP-UHFFFAOYSA-N 493.643 2.788 0 40 JFAB O=S(=O)(c1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1)N1CCCC1 1327676 GEUFIGZINGIKOL-UHFFFAOYSA-N 474.608 2.916 0 40 JFAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C 4016611 FPCAHLAFKGGPQW-DLBZAZTESA-N 450.532 2.512 0 40 JFAB CCN(CC)CCCNC(=S)N(CCN1CCOCC1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 6193092 QKRRVRFEKAEHGB-UHFFFAOYSA-N 487.714 2.886 0 40 JFAB CN(Cc1nc2ccccc2s1)C(=O)CN1C(=O)N[C@](C)(c2ccc3c(c2)OCCCO3)C1=O 8751166 APJMSOKFUNMIAS-XMMPIXPASA-N 480.546 2.883 0 40 JFAB CCCn1c(S[C@@H](C)C(=O)NCc2ccc(OC)cc2)nc2cc(S(N)(=O)=O)ccc21 8778605 LBFJFRYUSYBXPT-AWEZNQCLSA-N 462.597 2.899 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1nnc2n1CCCCC2 8966131 IZQWJQOKYQVNLK-UHFFFAOYSA-N 479.628 2.919 0 40 JFAB CCOC(=O)c1cc(CC)sc1NC(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCO3)C1=O 9092731 CXAJSEMCKHYADE-QFIPXVFZSA-N 473.507 2.622 0 40 JFAB O=C(Nc1cc(C(F)(F)F)ccc1-n1cncn1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 9253664 KFFQVXYPCRHDAK-UHFFFAOYSA-N 481.456 2.559 0 40 JFAB Cc1ccc(CN2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3ccc(Cl)cc3)CC2)cc1 9714428 VOEJWIHPJBSFSV-UHFFFAOYSA-N 478.984 2.756 0 40 JFAB CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OCC(=O)Nc1ccc(OC)cc1OC 9761808 HCQUVSQNNNEZID-UHFFFAOYSA-N 471.441 2.583 0 40 JFAB COc1ccc(OC)c2sc(N3CCN(C(=O)CCS(=O)(=O)c4ccccc4)CC3)nc12 10166340 CJVJNKKNQBFNCS-UHFFFAOYSA-N 475.592 2.826 0 40 JFAB COC(=O)C1=C(C(=O)c2ccc(Br)cc2)[C@H](c2ccc([N+](=O)[O-])cc2)n2nnnc2N1 10231991 PJRMFTFRYAEVQM-INIZCTEOSA-N 485.254 2.669 0 40 JFAB CCN(CC)c1ccc(NS(=O)(=O)c2ccc(N3C(=O)[C@H](C)CS3(=O)=O)cc2)cc1 11858239 MBZYCCBZMMULFN-OAHLLOKOSA-N 451.570 2.646 0 40 JFAB COC(=O)c1n[nH]c2ccc(NC(=O)CCNS(=O)(=O)c3cccc(C(F)(F)F)c3)cc12 12520394 KKUPSLULYVVTGV-UHFFFAOYSA-N 470.429 2.675 0 40 JFAB CCOC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C[C@H]1CCCO1 12706635 CJSXAFPVWAIECU-QGZVFWFLSA-N 480.612 2.564 0 40 JFAB COCCCN(C(=O)Cc1c(F)cccc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12851499 BRYJZJGNPWPUPM-UHFFFAOYSA-N 474.920 2.572 0 40 JFAB C[C@H](NC(=O)CSc1nnc(C[C@@H]2CCS(=O)(=O)C2)n1C)c1cccc2ccccc12 12853985 MFUGLDANDOGGHS-HOTGVXAUSA-N 458.609 2.915 0 40 JFAB CC[C@@H](C)[C@H](NC(=O)c1cn(CC)c2cc3c(cc2c1=O)OCO3)C(=O)NCCc1ccc(O)cc1 12891118 DGOHQDPXUVXKBO-GYCJOSAFSA-N 493.560 2.959 0 40 JFAB biogenic C[C@@H](C(=O)N1CCN(C(=O)c2ccco2)CC1)N1C(=O)N[C@](C)(c2ccc3ccccc3c2)C1=O 12947858 CCQUKOSFQPPKIQ-MRDQGFSESA-N 474.517 2.573 0 40 JFAB CCS(=O)(=O)N1CCC(c2nc(O)c3nnn(Cc4c(Cl)cccc4Cl)c3n2)CC1 13083209 GOLFUPCFNOIPGL-UHFFFAOYSA-N 471.370 2.811 0 40 JFAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)C1CCN(S(=O)(=O)c2c(C)noc2C)CC1 13114245 GETUVVLHUPATSV-UHFFFAOYSA-N 485.610 2.870 0 40 JFAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3ccc(F)cc3)cc(C(=O)NC[C@@H]3CCCO3)c12 16992733 QKCYMIYGBWEWDP-MSOLQXFVSA-N 472.542 2.814 0 40 JFAB CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3CCOC)N3CCc4ccccc4C3)cc2c1 19973302 HCVFTNBALZHARB-QHCPKHFHSA-N 460.538 2.707 0 40 JFAB CC[C@H](Oc1ccccc1)C(=O)NCCN1CCN(C(=O)[C@H](CC)Oc2ccccc2)CC1 20572978 AXQPSOSSSHBHES-ZEQRLZLVSA-N 453.583 2.962 0 40 JFAB Cc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3cccc(C(=O)NCC(F)(F)F)c3)C2=O)cc1 21625592 SVALPEQBDZCZLG-NRFANRHFSA-N 462.428 2.693 0 40 JFAB O=C(Nc1ccc(N2CCOCC2)nc1)c1cccc(S(=O)(=O)NCc2cccs2)c1 22189805 IBSDTVDCOWHYMY-UHFFFAOYSA-N 458.565 2.711 0 40 JFAB COc1cc(OC)cc([C@H](NC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)c2nccn2C)c1 24023949 MSCIBFIJHDVLID-QFIPXVFZSA-N 459.506 2.613 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(NC(=O)c3cccnc3OCC(F)(F)F)CC2)cc1 24692850 IKUUXGIYBQEAIR-UHFFFAOYSA-N 457.474 2.914 0 40 JFAB CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)Nc3ccc(F)cc3)CC2)cc1 24753358 CVQLECQAUQJMNZ-INIZCTEOSA-N 476.526 2.999 0 40 JFAB COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)[C@H](C)N(c1cc(C)cc(C)c1)S(C)(=O)=O 30852358 IHHLJVYVNSOYQS-KRWDZBQOSA-N 497.639 2.792 0 40 JFAB CS(=O)(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc(Cl)c3)cc2)CC1 32125350 CBJPUGYLOWINDT-UHFFFAOYSA-N 452.989 2.548 0 40 JFAB O=C(OCCN1C(=O)c2ccccc2C1=O)[C@H]1CCCN1S(=O)(=O)c1ccccc1C(F)(F)F 32716494 QXEWJCOSTVQPJU-QGZVFWFLSA-N 496.463 2.698 0 40 JFAB CS(=O)(=O)N1CCC(NC(=O)c2cnn(-c3cccc(Cl)c3)c2C(F)(F)F)CC1 32771086 PKGPIPOUEXDLFK-UHFFFAOYSA-N 450.870 2.698 0 40 JFAB C[C@@H](OC(=O)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1)C(=O)Nc1ccc(Cl)cc1 32946868 DWCRZGBITMFPDC-KDOFPFPSSA-N 466.943 2.981 0 40 JFAB O=C(Cn1c(O)nc2c(-c3ccccc3F)c[nH]c2c1=O)N1CCN(Cc2ccccc2)CC1 33038099 OIHRPXAGQKSULU-UHFFFAOYSA-N 461.497 2.581 0 40 JFAB COc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O 33787071 NPAYUIISMDEQGJ-NSNOHRKYSA-N 455.873 2.919 0 40 JFAB CC1(C)[C@@H](C(=O)N[C@H](O)C(Cl)(Cl)Cl)C[C@@H]1CC(=O)N[C@H](O)C(Cl)(Cl)Cl 35181698 OGTLIIHRGUPOEW-SXILTZBTSA-N 479.015 2.648 0 40 JFAB COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)N2CCN(CC(=O)N3CCOCC3)CC2)cc1 35400095 HUIDWDCTBSHHIT-UHFFFAOYSA-N 490.604 2.779 0 40 JFAB COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)C[C@H](O)[C@]3(O)C(C)(C)OC(=O)CC[C@]3(C)[C@@H]1C2 35455485 ZVTVYIVILDSYIK-JZYSMAKSSA-N 460.523 2.601 0 40 JFAB biogenic,in-vitro CC(C)(C)OC(=O)N1CCC[C@H](C(=O)N[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3F)C2)C1 40149867 PYPFCGCKGRGDQK-RDJZCZTQSA-N 487.569 2.881 0 40 JFAB COc1ccccc1N1CCN(C(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccccc32)CC1 44839475 FRIJWHJDMCKUGP-UHFFFAOYSA-N 498.583 2.763 0 40 JFAB COc1ccc(Cn2c(=O)c3sccc3n(CC(=O)NCc3cccc(OC)c3OC)c2=O)cc1 67694815 QWTZCPFCVXESDK-UHFFFAOYSA-N 495.557 2.615 0 40 JFAB COc1cccc(NC(=O)Cn2c(=O)n(CC(=O)NC3CCCC3)c(=O)c3oc4ccccc4c32)c1 72332000 GYZJWXAAZXAJIJ-UHFFFAOYSA-N 490.516 2.616 0 40 JFAB Cc1cc(C(F)(F)F)n2nc([C@H]3CCN(C(=O)CS(=O)(=O)c4ccc(F)cc4)C3)cc2n1 72341325 GGSIETVMXRSOKL-ZDUSSCGKSA-N 470.448 2.985 0 40 JFAB C[C@@]12C[C@](C)(CC1=O)[C@H]1C(=O)N(c3ccc(N4C(=O)[C@@H]5[C@@H](C4=O)[C@@]4(C)CC(=O)[C@@]5(C)C4)cc3)C(=O)[C@@H]12 100115214 NBVDVLCIMKDBOT-HGKJICHQSA-N 488.540 2.676 0 40 JFAB O=C(O)CN1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5ccc(Cl)cc5)[C@H]34)[C@@H]2C1=O 217630246 FXXPMNMDMFDBKP-MDVGQMFQSA-N 476.963 2.648 0 40 JFAB CN1CCN(S(=O)(=O)Cc2ccc(C(=O)NCCOc3cccc4ccccc34)cc2)CC1 223560147 ZDCQWDFIMNVALM-UHFFFAOYSA-N 467.591 2.726 0 40 JFAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCCO)c(C)n1CCCN1CCOCC1 223612365 GPJQSKLHOMSIFE-XZOQPEGZSA-N 457.644 2.577 0 40 JFAB CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 224968460 VKMOJKJAXOCWKU-QFIPXVFZSA-N 499.633 2.843 0 40 JFAB CC(C)(C)C(=O)Nc1nnc(S(=O)(=O)NCc2nc(-c3cccc(Cl)c3)no2)s1 225088915 HVXSCCVRPVSESW-UHFFFAOYSA-N 456.937 2.705 0 40 JFAB CNC(=O)[C@H]1CN(C(=O)c2cccc(Nc3cc(C)nc(C)n3)c2)CCN1Cc1ccccc1 257257971 KRVVTWPIMFVJLN-HSZRJFAPSA-N 458.566 2.910 0 40 JFAB CC(C)COC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc1 408659409 JMGZEUUIZLGNDJ-UHFFFAOYSA-N 452.463 2.948 0 40 JFAB CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ncccc1C 409166202 BZHUFAPOPSFHGO-UHFFFAOYSA-N 454.556 2.600 0 40 JFAB Cn1nc2c(c1C(=O)NCc1ccccc1)C[C@H](CNC(=O)c1ccc3c(ccn3C)c1)OC2 1565555578 DHOUZCAMJHLYDJ-HXUWFJFHSA-N 457.534 2.713 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(OC)c3)c(=O)n2[C@H]1c1ccc(OCC)cc1 665545 LDHCNVIGDBDAIR-CVGPFBNFSA-N 494.569 2.911 0 40 JFAB Cc1ccc(C)c2[nH]c(=O)c(CN(CCN3CCOCC3)Cc3nnnn3C3CCCC3)cc12 926941 VNORJMNJJHWZJT-UHFFFAOYSA-N 465.602 2.581 0 40 JFAB CCOC(=O)c1c(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)sc(C)c1C 991121 RYIVPTYAWOBMLT-UHFFFAOYSA-N 452.554 2.815 0 40 JFAB CN(c1ccccc1)S(=O)(=O)c1cc(C(=O)N2CCN(c3ncccn3)CC2)ccc1Cl 3316274 QFZRRSPPLWKIDH-UHFFFAOYSA-N 471.970 2.918 0 40 JFAB O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)c1c[nH]c(C(=O)N2CCCC2)c1 9314793 ARKPTSDQFBMLPY-UHFFFAOYSA-N 456.502 2.929 0 40 JFAB CC(=O)Nc1cccc(NC(=O)CSc2nnc(CC(=O)Nc3ccc(F)cc3)n2C)c1 9426861 NICWCSAMAUBRNK-UHFFFAOYSA-N 456.503 2.825 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C(=O)NCCc3ccccc3)C(C)C)CC2)cc1 9455909 NFZZXMYFUGWRDS-DEOSSOPVSA-N 485.650 2.895 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@@H](C)c3ccc(-n4cncn4)cc3)C2)cc1 9577035 IZBAMQJSQNWHND-PKOBYXMFSA-N 469.567 2.554 0 40 JFAB CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 9595967 ZCHGYWUUWNAMOR-UHFFFAOYSA-N 469.485 2.989 0 40 JFAB O=C(COc1ccc(Br)cc1)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 9729208 LVXBUPAUDWCURQ-UHFFFAOYSA-N 475.311 2.639 0 40 JFAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1nc(C3CC3)n(-c3ccccc3)n1)n2C 9731573 NRYYZWAKRUODEI-UHFFFAOYSA-N 451.556 2.974 0 40 JFAB COc1cccc(NC(=O)C(=O)NCC[C@H]2CCCCN2S(=O)(=O)c2ccc(F)c(C)c2)c1 9748531 CFHODXGGTVHKPY-GOSISDBHSA-N 477.558 2.831 0 40 JFAB COc1ccc(NC(SCC(=O)N2CCCC[C@@H]2C)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9973851 XBJINJLTPUQOON-AWEZNQCLSA-N 460.556 2.503 0 40 JFAB O=C(C[C@H]1Sc2ccc(Cl)cc2NC1=O)NCCCN1C(=O)NC2(CCCC2)C1=O 11065417 OYJAUWVSGFYDHM-OAHLLOKOSA-N 450.948 2.514 0 40 JFAB CC(C)[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1ccc(N2CCOCC2)cn1 12562047 LSIDWUJWRCPDHO-LJQANCHMSA-N 497.415 2.622 0 40 JFAB C[C@@H](C(=O)NC1CCCCC1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 12886926 USFGZUXOALSWBR-HNNXBMFYSA-N 458.422 2.593 0 40 JFAB O=C(CN1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)Nc1ccc2c(c1)OCCCO2 12985699 UROWBZXFQKPYQR-UHFFFAOYSA-N 453.495 2.866 0 40 JFAB CN(C)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2nc(Cl)c(Cl)c(N)c2Cl)cc1 13038888 FFDMWFBDJZNPLW-UHFFFAOYSA-N 481.745 2.670 0 40 JFAB CNC(=O)[C@@H]1CN(CC(=O)N[C@H](c2ccc3c(c2)OCCCO3)C(C)C)c2ccccc2O1 13128148 ACLOUXZFBQUOBV-UPVQGACJSA-N 453.539 2.675 0 40 JFAB COCCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NCc1ccco1)c1ccc(F)cc1 13502478 HECWWGGZJQNFEN-HSZRJFAPSA-N 465.485 2.696 0 40 JFAB C[C@@H](NC(=O)c1ccco1)C(=O)N1CCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1 14115835 KUQMVIYAAIOJGA-GOSISDBHSA-N 473.595 2.979 0 40 JFAB O=S(=O)(c1ccc2c(c1)CCN2Cc1cc2c(cc1Br)OCCO2)N1CCOCC1 15402096 PIYRKXWOVQMBHC-UHFFFAOYSA-N 495.395 2.804 0 40 JFAB CCOC(=O)c1ccc(NC(=O)[C@@H]2C[C@H]([C@@H](C)O)N[C@@]23C(=O)Nc2c3ccc(C)c2C)cc1 16026972 JKOSDNYQCOIACX-FRHHFWFFSA-N 451.523 2.625 0 40 JFAB biogenic Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)N[C@H]1CCCc2ccccc21 16043859 VBXRMKCBOBFKOV-KQLHMXSUSA-N 491.997 2.955 0 40 JFAB O=C(Cn1c(CO)cnc1SCC(=O)N1CCc2ccccc21)NCc1ccc(F)cc1 17200620 ZYSYLAJYBOQISC-UHFFFAOYSA-N 454.527 2.512 0 40 JFAB COC(=O)[C@@]1(c2ccccc2)OP2(N(C)C)(O[C@]1(C(=O)OC)c1ccccc1)N(C)CCN2C 18090121 XRWPCEQHIHABIW-PSWAGMNNSA-N 489.509 2.737 0 40 JFAB Cc1ccccc1-n1c(SCC(=O)N2CCN(c3ccccc3F)CC2)nnc1N1CCOCC1 19283736 WWAFAAIKRHYSML-UHFFFAOYSA-N 496.612 2.992 0 40 JFAB CCCOc1ccc(NC(=O)C(=O)NCCN2CCN(C(=O)c3ccccc3Cl)CC2)cc1 20506801 RGBSBKKJMLAIIZ-UHFFFAOYSA-N 472.973 2.642 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN([C@@H](C)c3nc(N4CCOCC4)c4ccccc4n3)CC2)cc1 22053249 KDCDCVSCBGHQGC-IBGZPJMESA-N 497.621 2.543 0 40 JFAB CC(C)CCNC(=O)C(=O)NC[C@H](c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1 22851417 VFEVOOCRLVLNER-JOCHJYFZSA-N 484.572 2.696 0 40 JFAB CC[C@@H](NC(=O)CCc1c(C)c2cc3c(C)coc3c(C)c2oc1=O)C(=O)NCCC(=O)O 30822656 GHIJJMBNRQDCFV-GOSISDBHSA-N 456.495 2.883 0 40 JFAB O=CN1CCc2cc(C(=O)CSc3nnc(N4CCOCC4)n3-c3cccc(F)c3)ccc21 32931629 AMVHIVPHQXPQJC-UHFFFAOYSA-N 467.526 2.737 0 40 JFAB COc1ccccc1OCc1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)n1C 34880524 YYDLPCZCLVVPTA-UHFFFAOYSA-N 453.568 2.844 0 40 JFAB O=C(CSCc1nc(O)c2nnn(Cc3ccc(F)cc3)c2n1)Nc1ccc2c(c1)OCCO2 35310823 GBQCHSKPBWSSJX-UHFFFAOYSA-N 482.497 2.757 0 40 JFAB O=C(CN1CCN(C(=O)c2ccccc2SCc2ccccc2F)CC1)N1CCOCC1 35325750 QXSVWEXDDDPYOG-UHFFFAOYSA-N 457.571 2.735 0 40 JFAB O=C1C[C@@H](c2cc(Br)ccc2OCC(=O)Nc2ccc(F)cc2)N2N=CNC2=N1 38200985 CWVMRLZDZISACZ-HNNXBMFYSA-N 460.263 2.782 0 40 JFAB CCOc1ccc(-c2noc(CN3N=N[C@H]4C(=O)N(c5ccc(OC)cc5)C(=O)[C@H]43)n2)cc1OC 38655299 JNTXIFAMFZJZFZ-UXHICEINSA-N 478.465 2.646 0 40 JFAB COc1cc(CNC(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)ccc1OC(C)C 44947237 KYDSZKZCIWRHPR-UHFFFAOYSA-N 453.536 2.551 0 40 JFAB CCOc1ccccc1N1CCN(CC2=C(C(=O)OC)[C@@H](c3ccc(C)cc3)NC(=O)N2)CC1 51318389 GAZKFZNECKDFDG-XMMPIXPASA-N 464.566 2.997 0 40 JFAB CCOC(=O)C1=C(CN2CCN(C(=O)OC(C)(C)C)CC2)NC(=O)N[C@H]1c1ccc(F)cc1 57478285 CUNRYTXOCDKEAK-IBGZPJMESA-N 462.522 2.550 0 40 JFAB CSCC[C@@H]1NC(=O)c2cc(NC(=O)CCCn3cnc4ccccc4c3=O)ccc2NC1=O 96221318 DJNPJQNFPSPQRV-FQEVSTJZSA-N 479.562 2.619 0 40 JFAB biogenic Cc1c(NC(=O)[C@@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)c(=O)n(-c2ccccc2)n1C 113957277 JAZSZXYGSCZQQQ-CQSZACIVSA-N 464.494 2.556 0 40 JFAB CCS(=O)(=O)N(CC(=O)NCCOc1ccc2ccccc2c1)c1ccc2c(c1)OCO2 223610352 KBRQPDFDMJPDAW-UHFFFAOYSA-N 456.520 2.920 0 40 JFAB CCCc1ccc(OCCNC(=O)CN(c2cc(OC)ccc2OC)S(C)(=O)=O)cc1 223658304 GJVOQKZXAJDPCI-UHFFFAOYSA-N 450.557 2.618 0 40 JFAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C 225096506 AWRFTXZVEBQIJL-NRFANRHFSA-N 492.617 2.772 0 40 JFAB CNc1nc([C@H]2CCCCN2C(=O)CCn2cnc3ccccc32)nc2c1CCN(C(C)=O)C2 257211200 BXWPVBVILYAEBL-JOCHJYFZSA-N 461.570 2.917 0 40 JFAB CNC(=O)[C@H]1CN(CCc2ccccc2)CCN1C(=O)C1(c2cc(C)cc(C)c2)CCOCC1 257300880 RWAVRGFHLOLJOH-RUZDIDTESA-N 463.622 2.853 0 40 JFAB CCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(C(=O)OCC)cc3)CC2=O)cc1 408651417 DKNVKHPTFAWUDV-LJQANCHMSA-N 496.516 2.965 0 40 JFAB CC(=O)Nc1ccc(NC(=O)CSc2nc(=Nc3ccccc3)nc(N3CCOCC3)[nH]2)cc1 409390203 KBJMGBCCUJXHAO-UHFFFAOYSA-N 479.566 2.563 0 40 JFAB CN(C)CCCn1c(Sc2cc3c(cc2I)OCO3)nc2c(N)ncnc21 575372379 VTFVYJRLULBINY-UHFFFAOYSA-N 498.350 2.845 0 40 JFAB Cc1nc(C(F)(F)F)ccc1C(=O)N1CCC2(CCCCOCCCNC(=O)[C@H](C)NC2=O)CC1 643564140 NXTDSEQOFBPDDK-KRWDZBQOSA-N 498.546 2.843 0 40 JFAB CSCC[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)NC[C@@]1(O)CCC[C@@H]1C 1556790450 KYPWGWYKZQSLJM-BUKVSMQUSA-N 450.626 2.907 0 40 JFAB COc1ccc(C(=O)NC(=O)COC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)cc1 8825381 CPBHXZGMVGRRIW-UHFFFAOYSA-N 458.426 2.609 0 40 JFAB O=C(CNc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)Nc1ccc2c(c1)CCC2 9056842 HLCVUYBZHPLONR-UHFFFAOYSA-N 484.622 2.847 0 40 JFAB COc1ccc(-c2nnc(SCC(=O)Nc3cccc(S(N)(=O)=O)c3)n2C(C)C)cc1 9492298 SNTNLBLZYVDHGY-UHFFFAOYSA-N 461.569 2.913 0 40 JFAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)Nc3ccc4c(c3)OCO4)cc2)C1 9665237 SLOZUFHVVBAHEZ-HZPDHXFCSA-N 474.535 2.877 0 40 JFAB CC1(C)Cc2cccc(OCC(=O)N3CCN(c4ncnc5c4nnn5Cc4ccccc4)CC3)c2O1 10256492 WSRDIGCTBRHWJU-UHFFFAOYSA-N 499.575 2.711 0 40 JFAB CCCn1nc(C(=O)N2CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)c2ccccc2c1=O 11000546 OIWMGGDWNKENLK-UHFFFAOYSA-N 468.579 2.652 0 40 JFAB Cc1ccccc1NC(=O)CSc1nc(-c2ccc(F)cc2)nc2c1c(=O)n(C)c(=O)n2C 11758180 AYXJDMSGILFSFG-UHFFFAOYSA-N 465.510 2.873 0 40 JFAB COc1cc(-c2nc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c(C)s2)cc(OC)c1OC 11866149 GZUJPYMWDZHEFC-UHFFFAOYSA-N 491.591 2.764 0 40 JFAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)C1=O 12538316 VSYKBPWTZPZTFL-XMMPIXPASA-N 484.578 2.657 0 40 JFAB COc1ccc(-c2nnn(CC(=O)N(c3cccc(O)c3)[C@H](C)C(=O)NC3CCCC3)n2)cc1OC 12701544 NRLLFTQREKGDFC-MRXNPFEDSA-N 494.552 2.543 0 40 JFAB O=C(CN1CC=C(c2ccc(O)cc2)CC1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 12753989 RBSPNLTVOWSCBG-UHFFFAOYSA-N 481.618 2.503 0 40 JFAB O=C(Nc1ccccc1)N1CCC(C(=O)N2C[C@H](C(=O)N3CCOCC3)Oc3ccccc32)CC1 12914381 OAMKDFWTZUUMRO-HSZRJFAPSA-N 478.549 2.584 0 40 JFAB COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)c3cc4ccc(F)cc4nc3C)CC2)c1 12993283 GXSWSRMHZNOFES-UHFFFAOYSA-N 473.526 2.846 0 40 JFAB C[C@@H](OC(=O)c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)C(=O)Nc1ccc(C(N)=O)cc1 13063395 XKEWPFQDGRMKJD-CQSZACIVSA-N 485.493 2.909 0 40 JFAB COc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(F)ccc3OC)C2)c(OC)c1 13580734 LALPOIBBSJKZST-CQSZACIVSA-N 452.504 2.891 0 40 JFAB O=C1[C@H]2C3C=CC([C@@H]2C(=O)N1Cc1ccc(F)cc1)[C@H]1C(=O)N(Cc2ccc(F)cc2)C(=O)[C@@H]31 13778011 ZTCYOHJEFFIATK-KWVZWOLDSA-N 462.452 2.683 0 40 JFAB COc1ccc(C)cc1N1C[C@H](C(=O)O[C@@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)CC1=O 14239085 ADYZNLDRSQKQHX-DOTOQJQBSA-N 453.495 2.885 0 40 JFAB CN(C)S(=O)(=O)c1ccc(NC(=O)COc2ccc(I)cc2)cc1 15917783 LEWQPCRWAQWHJJ-UHFFFAOYSA-N 460.293 2.559 0 40 JFAB CNC(=O)NC(=O)CSc1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2o1 16208138 KBRCKPUOLAVESE-UHFFFAOYSA-N 454.917 2.830 0 40 JFAB CCN(CC(=O)N1CCN(c2cccc(Cl)c2)CC1)S(=O)(=O)c1ccc(OC)cc1 16678327 PIHKDLBIDYHLBH-UHFFFAOYSA-N 451.976 2.708 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3ccc(C(C)=O)cc3)CC2)NC(=O)N[C@H]1c1ccc(OC)cc1 19531839 NJKFLXJXAWTQST-VWLOTQADSA-N 492.576 2.891 0 40 JFAB O=C(C[C@H]1C(=O)N(CCN2CCOCC2)c2nc3ccccc3n21)Nc1ccc(Cl)cc1 19817458 MOBNIVVTLNZROM-FQEVSTJZSA-N 453.930 2.938 0 40 JFAB COC(=O)c1ccc(N2C(=O)C[C@@H](Sc3ccc(NC(=O)CCC(=O)O)cc3)C2=O)cc1 22562528 PBYQMPGXFYNZAM-QGZVFWFLSA-N 456.476 2.701 0 40 JFAB COc1cc(OC)c(C2=CCN(C(=O)CCCN3C(=O)NC4(CCCC4)C3=O)CC2)c(OC)c1 24024932 RRHKYPYMUWKQQL-UHFFFAOYSA-N 471.554 2.973 0 40 JFAB CCCCNc1ccc(S(N)(=O)=O)cc1NS(=O)(=O)c1cc(OC)c(OC)cc1F 48302521 KBUVURUBGPQHCN-UHFFFAOYSA-N 461.537 2.503 0 40 JFAB COc1ccccc1CCNC(=O)C(=O)NC[C@@H](c1ccco1)N1CCN(c2ccc(F)cc2)CC1 56945501 XKOLOAZMIADEQP-QHCPKHFHSA-N 494.567 2.766 0 40 JFAB Cc1ccc(F)cc1NC(=O)Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2nccnc21 64887525 ZZBMJRXXMSPQJK-UHFFFAOYSA-N 453.861 2.741 0 40 JFAB COc1ccc(NC(=O)c2ccc3nnc([C@H]4CN(Cc5ccccn5)CCN4C)n3c2)cc1 96156666 IEMYDVXKDAHOOR-JOCHJYFZSA-N 457.538 2.874 0 40 JFAB CC[C@H](C)N(CC(=O)Nc1cccc(C)c1C)C(=O)COC(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O 102592260 GFZGLGAYUQKYSF-IHPCNDPISA-N 485.581 2.587 0 40 JFAB C[C@@H](C(=O)NCc1ccc(Cl)cc1)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(C)(=O)=O 222817203 JAHSJLYVOWLJQH-HNNXBMFYSA-N 486.421 2.918 0 40 JFAB COc1ccccc1N(CCCC(=O)NCc1nc(-c2ccc(C)cc2)no1)S(C)(=O)=O 224607998 WSVSGPOAARJQOQ-UHFFFAOYSA-N 458.540 2.916 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 225194527 XQRZKGHIHCTTCI-MRXNPFEDSA-N 451.976 2.578 0 40 JFAB CC(C)n1c(=O)sc2cc(S(=O)(=O)Nc3ccccc3C(=O)N3CCOCC3)ccc21 225709617 PSUFTWXCSPRTPZ-UHFFFAOYSA-N 461.565 2.917 0 40 JFAB CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OC)cc3)c(=O)n2[C@H]1c1ccc(C(=O)OC)cc1 254347394 IDDDJRUQGQSLNP-QFIPXVFZSA-N 492.553 2.594 0 40 JFAB CC(=O)N1[C@H]2C[C@@]3(C)[C@@H]1CCC[C@H]3N(C(=O)Cn1c(C)cc(C)nc1=O)[C@H]2Cc1ccccc1 257231130 GFKAVXSMAAEGBY-CPASSRBFSA-N 462.594 2.862 0 40 JFAB CCOC(=O)N1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3cc(C(C)C)ccc3OC)C2)CC1 408701067 QUGSIHDAGSYBDP-IBGZPJMESA-N 481.615 2.520 0 40 JFAB COc1ccc(CN2CCOC[C@@](O)(COc3cc(F)cc(F)c3)C2)cc1OCCn1ccnc1 585288231 ZACNKMBJKUEHEU-RUZDIDTESA-N 489.519 2.891 0 40 JFAB Cc1c(C(=O)N2CCO[C@@]3(CCCCc4ccccc4OCCNC3=O)C2)nnn1-c1ccccc1 643554854 NCTONDRKDOLPLR-MHZLTWQESA-N 489.576 2.709 0 40 JFAB CC[C@H](C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1cccc2ccccc12 850076 FBMRYHCMQDVSNA-GOEBONIOSA-N 454.552 2.907 0 40 JFAB O=C(OCc1csc(-c2ccccc2)n1)[C@@H](CO)NS(=O)(=O)c1ccc(Br)cc1 3356168 TWTJWTXIRQKABR-QGZVFWFLSA-N 497.392 2.955 0 40 JFAB O=C(c1ccc(Cl)c(Cl)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 3557145 UYVRNFMVOYJDJQ-UHFFFAOYSA-N 457.335 2.911 0 40 JFAB CCCCn1nc(C(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c2ccccc2c1=O 3557289 PDZKESKBLXEYIH-CPNJWEJPSA-N 480.590 2.955 0 40 JFAB CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)O 5461461 ZBAUSFDBAKHCHV-YUXAGFNASA-N 483.565 2.644 0 40 JFAB COc1cc(-c2nnc(SCC(=O)NCc3ccc4c(c3)OCO4)o2)cc(OC)c1OC 6906471 OAPQEMRHFSLGFX-UHFFFAOYSA-N 459.480 2.900 0 40 JFAB COCCNC(=O)c1ccc2c(=O)n(CCOC)c(SCC(=O)c3c[nH]c4ccccc34)nc2c1 8599230 XDPDCNCTBLYHJA-UHFFFAOYSA-N 494.573 2.875 0 40 JFAB CCOc1ccc(N2CCn3c2nn(CC(=O)Nc2cccc(C(F)(F)F)c2)c(=O)c3=O)cc1 8849432 NUQUSHRYFOOLES-UHFFFAOYSA-N 475.427 2.613 0 40 JFAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c1 9255199 OCRAZVKFJRDJBH-UHFFFAOYSA-N 471.988 2.627 0 40 JFAB COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2CCO[C@@H]3c2ccc(OC)cc2OC)cc1 9347972 ZGCHXTCNQGBMPS-XMMPIXPASA-N 477.517 2.851 0 40 JFAB Cc1cccc(C)c1NC(=O)CNC(=O)c1ccccc1NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1 9467982 IDOXASDOWJRWOA-UHFFFAOYSA-N 493.545 2.642 0 40 JFAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)N1CCN(c2ncccn2)CC1 9798329 NUOYJRMUNDGPQA-UHFFFAOYSA-N 460.567 2.992 0 40 JFAB CCOC(=O)c1ccc(-n2c(C)cn3c4c(=O)n(Cc5ccc(F)cc5)c(=O)n(C)c4nc23)cc1 9829432 UMFNILKUJUVSFI-UHFFFAOYSA-N 475.480 2.811 0 40 JFAB COc1ccc(CCN2CCCn3c2nc2c3c(=O)n(Cc3ccc(C)cc3)c(=O)n2C)cc1OC 10250105 LGSMCDVEDIJTIA-UHFFFAOYSA-N 489.576 2.723 0 40 JFAB COc1cc2c(cc1OC)CN(S(=O)(=O)CCNC(=O)c1cccc(Br)c1)CC2 10705402 VXGDYTDTZUCTEH-UHFFFAOYSA-N 483.384 2.584 0 40 JFAB C[C@@]1(c2ccccc2Br)NC(=O)N(CC(=O)N2CCC(c3ccccc3)=N2)C1=O 11379403 VMILFFHYBFWFJJ-NRFANRHFSA-N 455.312 2.853 0 40 JFAB O=C(NCCn1ncc2c(=O)n(Cc3ccc(Br)cc3)cnc21)c1cccs1 12071357 CMJUXGICCQNZOO-UHFFFAOYSA-N 458.341 2.895 0 40 JFAB CC(C)CCN(CC(=O)Nc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc2c(c1)OCCO2 12618297 BNZWVGAXYCFJRY-UHFFFAOYSA-N 462.524 2.862 0 40 JFAB C[C@H](Sc1nc(CN2CCOCC2)nc2ccccc12)C(=O)N1CC(=O)Nc2ccccc21 12739688 DVNHAWDTQDXOND-INIZCTEOSA-N 463.563 2.928 0 40 JFAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)[C@H]1CCCN(C(=O)Nc2ccccc2)C1 12802978 JGISVGPLMAYRGQ-FPOVZHCZSA-N 487.626 2.762 0 40 JFAB O=C(Cc1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 12891452 GMQIGNIDNPVVAD-UHFFFAOYSA-N 470.469 2.552 0 40 JFAB COCCNC(=O)[C@H](c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1 13509338 VRYQGXNGYPQRQZ-QHCPKHFHSA-N 462.485 2.503 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1=NN(c2ccccc2)C(=O)CC1 13592919 WREVYIAQXVGHPD-UHFFFAOYSA-N 470.551 2.991 0 40 JFAB COc1ccc(N(CCCC(=O)N2CC(=O)Nc3ccccc32)S(C)(=O)=O)cc1Cl 13681372 CMXRMMFVVIATNV-UHFFFAOYSA-N 451.932 2.880 0 40 JFAB COc1ccc(-c2cc3ccc4c(c3oc2=O)CN([C@@H]2CCS(=O)(=O)C2)CO4)c(OC)c1 13733039 VOCXGGFVJKRLLC-OAHLLOKOSA-N 457.504 2.816 0 40 JFAB biogenic O=C(CCCOc1cccc(Br)c1)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 14233350 IJLVVGUUGJWKPD-UHFFFAOYSA-N 497.411 2.945 0 40 JFAB CCN(C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1OC)c1nc2ccccc2s1 14632825 RQMPFJFLXDSZDV-UHFFFAOYSA-N 461.565 2.993 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2cccc(NC(=O)c3cccs3)c2)CC1 16832448 LPZQARZNQNLISU-UHFFFAOYSA-N 474.564 2.752 0 40 JFAB COC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)NC3CC3)c2)c1C 17127814 SGXKUODARCZVOB-UHFFFAOYSA-N 468.915 2.552 0 40 JFAB CCOC(=O)Nc1ccc(S(=O)(=O)NCCc2ccc(S(=O)(=O)N(CC)CC)cc2)cc1 22227887 SFZGPNZOBRJCKW-UHFFFAOYSA-N 483.612 2.807 0 40 JFAB O=C(CCS(=O)(=O)c1ccccc1)N(CCN1CCOCC1)c1nc2ccc(F)cc2s1 22998547 SRINFSMDGDNORQ-UHFFFAOYSA-N 477.583 2.965 0 40 JFAB Cc1nc2nc(SCCC(=O)NCCc3c[nH]c4ccccc34)nn2c(C)c1CC(=O)O 32871236 MSIJARBCLIPBHS-UHFFFAOYSA-N 452.540 2.691 0 40 JFAB Cc1ccc(Br)c(NS(=O)(=O)c2cccc(C(=O)N3CCN(C(N)=S)CC3)c2)c1 32934757 QGIAUJKOOXNLQQ-UHFFFAOYSA-N 497.440 2.560 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCC(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)CC2)c1 37224329 RLFVTGKFWMCULP-HLAWJBBLSA-N 463.644 2.857 0 40 JFAB CCOC(=O)C1=C(CN2CCC(C(=O)OCC)CC2)NC(=O)N[C@H]1c1ccc(OCC)cc1 67287669 WGAGABKCUXQCEW-NRFANRHFSA-N 459.543 2.532 0 40 JFAB COc1cccc([C@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2C(=O)CCCC(=O)O)c1 79112339 WATXVIICQBYFKT-HXUWFJFHSA-N 459.524 2.999 0 40 JFAB COC(=O)[C@@]1(CCSC)N[C@@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21 96295831 NKHFTZBGCLGXNM-KGYLXKDPSA-N 458.511 2.646 0 40 JFAB O=C(O)CCCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@H](c2ccc(O)cc2)c2sc(O)nc2S[C@H]31 100712305 JDSYLTKCSAURSX-YEIWLDHTSA-N 486.571 2.892 0 40 JFAB CC(=O)NC12C[C@H]3C[C@H](C1)CC(C(=O)OCC(=O)Nc1ccccc1C(=O)NC1CC1)(C3)C2 102788352 FVGGVHZGXRXBEI-NHNLOJCESA-N 453.539 2.536 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 223390316 CNNYVNVGDMAKOS-FQEVSTJZSA-N 496.029 2.976 0 40 JFAB COc1ccc(CCCNS(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)cc1OC 223753177 PCVNVUUBZZSAIJ-UHFFFAOYSA-N 462.553 2.719 0 40 JFAB CN(C)C(=O)c1ccc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1 225886567 NLUDCHCGKRAWKJ-UHFFFAOYSA-N 465.944 2.946 0 40 JFAB C[C@@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@@]4(C)[C@@H]3C[C@@H](O)[C@]12C 253615512 RFDAIACWWDREDC-QHRCXZJASA-N 465.631 2.565 0 40 JFAB COc1ccc(-c2nnc(CN(C)C(=O)CCCN3C(=O)[C@H]4CCCC[C@@H]4C3=O)o2)cc1OC 408714702 VPBQNZPPVMGXCG-IRXDYDNUSA-N 470.526 2.668 0 40 JFAB COc1ccc(N(CC(=O)NCCSCc2cccc(C)c2)S(C)(=O)=O)c(OC)c1 408920442 HTTZCHAMYHNFTL-UHFFFAOYSA-N 452.598 2.828 0 40 JFAB COc1ccc(NC(=O)CSC(Nc2ccc(OC)cc2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 409370116 LJHJXJJPJIQHMN-UHFFFAOYSA-N 484.534 2.750 0 40 JFAB Cn1c(=O)c2c(ncn2C[C@@H](COCc2ccc(F)cc2)OCc2ccc(F)cc2)n(C)c1=O 970963 YDJULFYWQYMWLX-FQEVSTJZSA-N 470.476 2.514 0 40 JFAB COc1ccc(NC(=O)CSc2nc3cc(S(=O)(=O)N(C)C)ccc3o2)cc1OC 3280335 ZSZWAPHXQBNGPH-UHFFFAOYSA-N 451.526 2.826 0 40 JFAB O=C(OC[C@@H](O)[C@@H]1OC(c2ccccc2)O[C@@H]1[C@H](O)COC(=O)c1ccccc1)c1ccccc1 5249407 LQBNQDOSCXRLCD-HVAPATONSA-N 478.497 2.905 0 40 JFAB COC(=O)[C@H](CCCCNC(=O)COc1cccc(C)c1)NC(=O)COc1cccc(C)c1 8397935 HQHPZZMDDJNTDM-QFIPXVFZSA-N 456.539 2.706 0 40 JFAB COc1cccc(NC(=O)[C@@H](OC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)c2ccccc2)c1 9032348 BHOYJTFTCQBQPT-QFIPXVFZSA-N 459.458 2.622 0 40 JFAB O=C(CSc1nnnn1-c1ccccc1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 9140842 FDVQQVRFVGTJEU-UHFFFAOYSA-N 458.569 2.568 0 40 JFAB CCOC(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(OC)ccc3OC)C2)cc1 9226077 QIIODIPNMDLQFM-KRWDZBQOSA-N 476.551 2.920 0 40 JFAB COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2CCO[C@@H]3c2coc3ccccc3c2=O)cc1 9348080 MLGRVDIIIYVYIE-RUZDIDTESA-N 485.496 2.940 0 40 JFAB NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2cc(-c3ccco3)nc3ccccc23)cc1 9373028 GUVGIKBSFRSZBS-UHFFFAOYSA-N 451.460 2.938 0 40 JFAB O=C(NCCOc1ccc(Cl)cc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 9592154 KHDLWXDQKUNDHO-UHFFFAOYSA-N 494.013 2.770 0 40 JFAB COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)c2nn(C)c(=O)c3ccccc23)c1 9665614 YMDYHIBYUAFDSK-UHFFFAOYSA-N 464.503 2.995 0 40 JFAB COc1ccc(-n2nnnc2SCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)cc1 9727128 PISCENZTWHGOOV-SFHVURJKSA-N 453.524 2.898 0 40 JFAB CCN(CC)CCn1c2c(c(SCC(=O)Nc3ccc4c(c3)OCCO4)nc1=O)CCCC2 9747003 LEJNCHKECBPDHL-UHFFFAOYSA-N 472.611 2.966 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)CCSc3ccccc3)CC2)c(C)c1 9982540 HJQOWXXABRFDQU-UHFFFAOYSA-N 476.620 2.862 0 40 JFAB CCOc1ccc(-c2nnc3n(CCCc4ccccc4)c4c(=O)n(C)c(=O)n(C)c4n23)cc1 10970111 QFEBSLFLFQGGMQ-UHFFFAOYSA-N 458.522 2.780 0 40 JFAB CCNC(=O)NC(=O)COC(=O)c1ccc(OCC(=O)Nc2cccc(C(F)(F)F)c2)c(OC)c1 11406130 RDUWABDXWGASNX-UHFFFAOYSA-N 497.426 2.734 0 40 JFAB O=C(CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)NCc1ccccc1OC(F)(F)F 11498343 JGRMEBDZUHNADR-UHFFFAOYSA-N 489.491 2.737 0 40 JFAB CCOc1ccc(NC(=O)CCn2cnc3ccccc3c2=O)cc1S(=O)(=O)N(CC)CC 11547429 DBYZAHXILMODRB-UHFFFAOYSA-N 472.567 2.855 0 40 JFAB CCCCC(=O)NCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1Cl 12639229 SJUVHWUQNPWBGZ-UHFFFAOYSA-N 481.384 2.507 0 40 JFAB Cc1nc2c(cnn2C(C)C)c(C)c1CCC(=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 12766984 YALBIARJIRAUPY-UHFFFAOYSA-N 493.637 2.975 0 40 JFAB CC(C)C[C@H](C(=O)Nc1cccc(S(=O)(=O)NC2CC2)c1)N1C(=O)c2ccccc2C1=O 12808428 WXAGUVLLMOGNTC-HXUWFJFHSA-N 455.536 2.777 0 40 JFAB CCOC(=O)c1cccc(NC(=O)[C@@H]2[C@@H]3C(=O)N4[C@H](c5ccco5)CC(=O)[C@H](C)[C@H]4[C@]34C=C[C@H]2O4)c1 12897436 NSUJNRIEBKWESB-QYPBKZNRSA-N 490.512 2.896 0 40 JFAB CC(C)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)O[C@@H](C(=O)N1CCOCC1)c1ccccc1 12909784 RNBUFEMYFAXXIK-NHCUHLMSSA-N 494.997 2.786 0 40 JFAB Cc1nn(C)c2ncc(C(=O)N(Cc3ccccc3)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)cc12 12929853 OMVDFNAGPKJUFO-UHFFFAOYSA-N 495.543 2.604 0 40 JFAB COCCN(C(=O)c1csc(-c2ccsc2)n1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12935636 RVPQCMGOKJAVFV-UHFFFAOYSA-N 483.575 2.645 0 40 JFAB C[C@@H](Sc1nnc(NC[C@H]2CCCO2)s1)C(=O)Nc1sc2c(c1C(N)=O)CCC2 12940391 VIRZAYUNUJIDBU-NXEZZACHSA-N 453.615 2.897 0 40 JFAB Nn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2scc(-c3ccccc3)c2c1=O 13930193 IZWBZUYZRVTAGH-UHFFFAOYSA-N 466.544 2.976 0 40 JFAB O=C(c1cccc(S(=O)(=O)N2CCCC2)c1)N1CCN(CCOc2ccc(Cl)cc2)CC1 14022976 BCEFQECGQBICRG-UHFFFAOYSA-N 478.014 2.961 0 40 JFAB COc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1S(=O)(=O)N1CCOCC1 14291883 ZDELNLTXWBCVNT-UHFFFAOYSA-N 458.580 2.811 0 40 JFAB COc1cc2c(cc1NC(=O)CCCn1cnc3c1c(=O)n(C)c(=O)n3C)oc1ccccc12 15081259 KFLBZWRNDMEBOO-UHFFFAOYSA-N 461.478 2.761 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NS(=O)(=O)c2ccc(OC)c(OC)c2)c1 16151312 GPMBXOSHPXJMSI-UHFFFAOYSA-N 458.558 2.544 0 40 JFAB CCCN(C(=O)c1nn(-c2cccc(C(F)(F)F)c2)c(C)cc1=O)[C@H]1CCS(=O)(=O)C1 18085431 RKRBVSFJQNCUCG-INIZCTEOSA-N 457.474 2.599 0 40 JFAB O=C1[C@@H]2[C@@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1c1ccccc1 18155307 HDMHJKBCBGGPAR-ZUVQJFRASA-N 457.461 2.699 0 40 JFAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)COC(=O)c3ccc(F)cc3N)cc2)C1 18750493 JWYUSHNIFLYGNH-HUUCEWRRSA-N 463.531 2.870 0 40 JFAB CCc1nc2ccccc2n1CC(=O)OCC(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O 20084888 ZNCLDAFYFCQJGT-UHFFFAOYSA-N 455.536 2.737 0 40 JFAB C[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)NCCSc2ccc(Cl)cc2)C1=O 23327647 IBVIOAMQGOLAJV-JOCHJYFZSA-N 475.954 2.787 0 40 JFAB CC(=O)Nc1ccc(CC(=O)Nc2ccc(Cl)cc2C(=O)N2CCC[C@@H](C(N)=O)C2)cc1 32925807 LGBMQJVJPWUZKO-MRXNPFEDSA-N 456.930 2.817 0 40 JFAB COc1ccc(/C=C/C(=O)N[C@@H](C)C(=O)N(Cc2nc3ccccc3c(=O)[nH]2)C[C@H]2CCCO2)cc1 32983186 ZJGPARQWAKBIFM-TZUWNJLKSA-N 490.560 2.657 0 40 JFAB Cc1ccc(S(=O)(=O)N(CCO)CCCN2C(=O)c3cccc4cccc(c34)C2=O)cc1 33623432 LUZKKQHWZWFTDU-UHFFFAOYSA-N 452.532 2.818 0 40 JFAB Cc1cc(S(=O)(=O)N2CCOC23CCN(C(=O)c2cc(=O)c4ccccc4o2)CC3)ccc1F 38634882 CJTNFAUDZKUIGY-UHFFFAOYSA-N 486.521 2.894 0 40 JFAB CCc1cccc2c(/C=C3/C(=O)N(CC)C(=S)N3C)cn(CC(=O)NC[C@@H]3CCCO3)c12 39556294 LGRSJVOZYBLFJE-HRVJUDJTSA-N 454.596 2.919 0 40 JFAB CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1nc(CN2C[C@H](C)O[C@@H](C)C2)cs1 40037711 OYBVJHVRDAGNQR-VFCRVFHLSA-N 455.584 2.920 0 40 JFAB COC(=O)C1=C(CN2CCN(c3ccccc3OC)CC2)NC(=O)N[C@@H]1c1ccc(C)cc1 51318377 CHJIAJLLGDSEHH-HSZRJFAPSA-N 450.539 2.607 0 40 JFAB Cc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3C[C@H]3CCCO3)c(=O)[nH]c2c1 57607190 DGHLSKQUZKPGFV-OAQYLSRUSA-N 488.548 2.933 0 40 JFAB O=C1NC2(CCCC2)C(=O)N1CCCNC(=O)[C@]1(C(F)(F)F)CCN(Cc2ccccc2)C1 62580168 IMDVKQBPKYJABY-NRFANRHFSA-N 466.504 2.812 0 40 JFAB CC(C)(C)OC(=O)N1CCC[C@H]1[C@H]1CCCCN1CC(=O)Nc1ccc(S(N)(=O)=O)cc1 62580423 AKPZRJVBLJKEAG-MOPGFXCFSA-N 466.604 2.527 0 40 JFAB O=S(=O)(c1ccc2oc(=S)n(CN3CCN(Cc4cccs4)CC3)c2c1)N1CCOCC1 96865443 LJOGBCFVTQSMCG-UHFFFAOYSA-N 494.664 2.821 0 40 JFAB COc1cc2c(cc1OC)CN(Cc1coc(O)c(CN3CCN(c4ccccn4)CC3)c1=O)CC2 101373959 NMRNHFAYCMTURE-UHFFFAOYSA-N 492.576 2.638 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 223652767 FTSMHBKUFNXCQF-QGZVFWFLSA-N 466.003 2.968 0 40 JFAB C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@H]2[C@]1(C)[C@@H](O)C[C@@H]1[C@@]3(C)CC[C@@H](O)C[C@H]3CC[C@]21O 253504697 KOCNPPLKGVJDEM-XHRXMXSUSA-N 465.631 2.709 0 40 JFAB biogenic,in-vitro COc1ccc(N(CC(=O)N2CC(=O)Nc3ccccc32)S(=O)(=O)c2ccccc2)cc1 408626009 KFDFMYVQTQWLLP-UHFFFAOYSA-N 451.504 2.876 0 40 JFAB CN1C(=O)C(=C2C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)C(=O)N(C)C1=O 409111923 AFETYWGIXUBWBR-UHFFFAOYSA-N 454.280 2.800 0 40 JFAB Cc1cc(OC[C@@]2(CC(=O)N3CCOCC3)CN(C(=O)CC[C@H]3CCCO3)CCO2)ccc1Cl 585287557 YVNAVNFDKGATPL-CJFMBICVSA-N 495.016 2.833 0 40 JFAB CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3ccc(C)n(C)c3=O)CCO2)C1=O 643556632 MUACOMLBEVGPFY-MHZLTWQESA-N 481.593 2.559 0 40 JFAB NS(=O)(=O)c1ccc(NC(=O)CCN2C(=O)S/C(=C\C=C\c3ccccc3)C2=O)cc1 1797040 PCLNATCKDISPHF-DFBITEFZSA-N 457.533 2.955 0 40 JFAB COC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC(C)=O)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 2286514 HWZSKXZCFZSWIH-JAORQVBISA-N 482.945 2.987 0 40 JFAB CCOC(=O)c1sc2nc(C)nc(N3CCN(S(=O)(=O)c4ccccc4)CC3)c2c1C 3410051 LVRBJMJMLNYMLD-UHFFFAOYSA-N 460.581 2.996 0 40 JFAB CC(C)Cn1c(N)c(C(=O)CSc2nnc(-c3ccco3)n2-c2ccccc2)c(=O)n(C)c1=O 3412189 CYROGSACSKLLNH-UHFFFAOYSA-N 480.550 2.601 0 40 JFAB CC(C)(Oc1ccc(Cl)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 3557190 WLFFTIHJYMWGAY-UHFFFAOYSA-N 480.970 2.802 0 40 JFAB COc1ccc(N(CC(=O)NC2CCCC2)C(=O)Cn2nnc(-c3ccc(F)cc3)n2)cc1OC 4415968 SDAVZZHRESASMU-UHFFFAOYSA-N 482.516 2.588 0 40 JFAB COc1ccc([C@@H](CNC(=O)[C@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)N2CCCCC2)cc1 8751611 IYZWCAWFALEORB-DHIUTWEWSA-N 496.633 2.952 0 40 JFAB CC[C@@H](C)c1ccc(NC(=O)c2cccc(S(=O)(=O)N[C@H]3CCS(=O)(=O)C3)c2)cc1 8852195 VUUUYOIXVLPEPQ-BEFAXECRSA-N 450.582 2.918 0 40 JFAB C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N(C)Cc3ccccc3)cc1)C2=O 8965558 RMDJWIYLHWXYCN-IQGLISFBSA-N 498.605 2.947 0 40 JFAB CCCCN(C(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)[C@H]1CCS(=O)(=O)C1 9113603 PPHRBSACZASDRB-QFIPXVFZSA-N 490.647 2.863 0 40 JFAB COc1c(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)ccc2c1OCO2 9234139 XDXPUARMGCWKFT-CPNJWEJPSA-N 481.530 2.809 0 40 JFAB O=C(Cn1nnc(-c2cccs2)n1)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 9338388 JZGUVXWSPPEFIV-UHFFFAOYSA-N 498.546 2.612 0 40 JFAB Cn1c(=O)c2c(SCC(=O)NCc3ccccc3Cl)nc(-c3cccs3)nc2n(C)c1=O 9411606 QTCPQRIEOAGLMU-UHFFFAOYSA-N 487.994 2.818 0 40 JFAB CCOC(=O)c1cc(NC(=O)COC(=O)/C=C/c2ccc3c(c2)OCO3)cc(C(=O)OCC)c1 9539979 RGNIGZHUEDXVCW-SOFGYWHQSA-N 469.446 2.964 0 40 JFAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12 9585010 JNECLHGECQSEOA-UHFFFAOYSA-N 492.557 2.956 0 40 JFAB CCOC(=O)c1oc2ccc(S(=O)(=O)Nc3cc4c(cc3C)n(C)c(=O)c(=O)n4C)cc2c1C 9645712 SDKSNUDJGQWYLJ-UHFFFAOYSA-N 485.518 2.578 0 40 JFAB CCOC(=O)C1CCN(C(=O)[C@@H](C)OC(=O)c2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)CC1 9702627 QBVJLGAIOIQVLR-MRXNPFEDSA-N 484.549 2.962 0 40 JFAB CN(Cc1ccccc1N1CCCC1)C(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1 9836865 OJWVWMVJSZSSBZ-UHFFFAOYSA-N 471.623 2.899 0 40 JFAB O=S(=O)(c1ccccc1F)N1CCN(c2ncnc3c2nnn3-c2ccc(Cl)cc2)CC1 9851939 NXQPQZPFWDBOOT-UHFFFAOYSA-N 473.921 2.514 0 40 JFAB O=C(COc1ccccc1C(=O)Nc1ccccc1)NC(=O)NC[C@@H]1COc2ccccc2O1 9882225 ITCQRZQZSVEAMX-GOSISDBHSA-N 461.474 2.984 0 40 JFAB C[C@@H](Sc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1)C(=O)NC[C@@H]1CCCO1 9953228 WUGKMVQDJMHLFI-WBVHZDCISA-N 480.612 2.687 0 40 JFAB CN(C)CCCN(C(=O)CN1C(=O)c2ccccc2C1=O)c1nc2cc3c(cc2s1)OCO3 10068119 GGWHXJQRAFUWFV-UHFFFAOYSA-N 466.519 2.606 0 40 JFAB CNC(=O)C1CCC(Cn2c(=O)c3sccc3n(Cc3cc(C=O)ccc3OC)c2=O)CC1 10273931 MPKADVOBRYUOGR-UHFFFAOYSA-N 469.563 2.647 0 40 JFAB O=C1C[C@@H](C(=O)N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)c2ccccc2N1 10642730 QNVCXEIKDJNNPK-OAHLLOKOSA-N 467.469 2.664 0 40 JFAB O=C(OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccc2ccccc2n1 10664023 CCOBXTDAJHGZSM-UHFFFAOYSA-N 473.938 2.578 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)c3ccccc3OC(F)F)CC2)cc1 11527524 GGXYLLXJFYRRMC-UHFFFAOYSA-N 467.494 2.830 0 40 JFAB O=C(CSc1nc2ccc(Cl)cc2[nH]1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 12520449 CNQKAIHXTOUYDU-IBGZPJMESA-N 472.954 2.819 0 40 JFAB O=C(CN1CCN(C(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)CC1)N1CCCCC1 12791760 YRXJUZMDUCFYKF-UHFFFAOYSA-N 458.566 2.705 0 40 JFAB CCN1C[C@H](CN(C)C(=O)CCc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)Oc2ccccc21 12795956 KHVWVEZHSAGABE-IBGZPJMESA-N 472.549 2.787 0 40 JFAB O=C(O[C@H](C(=O)Nc1ccc(F)cc1)c1ccccc1)C1=CN2CCS(=O)(=O)N=C2C=C1 12993701 ITIFCCZIDJKEHM-FQEVSTJZSA-N 455.467 2.546 0 40 JFAB CN(C(=O)c1ccc(NC(=O)c2cccs2)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 13040852 FACQYFXVIRIZLK-UHFFFAOYSA-N 475.530 2.758 0 40 JFAB CCn1cc(C(=O)N2CCN(Cc3cc(OC)ccc3OC)CC2)c(=O)c2ccc(C)nc21 13164575 NDUYPEDXUJRTSO-UHFFFAOYSA-N 450.539 2.700 0 40 JFAB CCOC(=O)N1CCN(C(=O)c2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)CC1 13679196 OYVWVTAXNIAYIW-UHFFFAOYSA-N 463.531 2.706 0 40 JFAB C[C@H](OC(=O)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)C(=O)Nc1ccccc1F 14157283 HGWQVAYRDIFZIH-LSDHHAIUSA-N 459.499 2.557 0 40 JFAB C[C@H](Oc1cccc(Cl)c1)C(=O)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 19077932 XCWXWKZJWNLCLH-ZDUSSCGKSA-N 466.972 2.645 0 40 JFAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccccc1)C(=S)NCCCN1CCOCC1)OCO3 19940456 ULZYOGUHOBBUJZ-UHFFFAOYSA-N 494.617 2.856 0 40 JFAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccccc3OC)CC2)N[C@@H]1c1cccc(C)c1 20801507 VNZYXPQXYKZOCE-FGZHOGPDSA-N 450.539 2.532 0 40 JFAB CCOC(=O)C1=C(COC(=O)C2=NN(c3ccc(C)c(Cl)c3)C(=O)CC2)NC(=O)N[C@@H]1CC 21731891 CGLDOUYIZFEJLJ-OAHLLOKOSA-N 476.917 2.583 0 40 JFAB C[C@H](C(=O)Nc1ccc(OCc2ccccc2)cc1)N1CCN(CC(=O)N2CCCC2)CC1 22226182 QQFKPYRQMRQLLJ-OAQYLSRUSA-N 450.583 2.833 0 40 JFAB O=C(NC[C@@H]1COc2ccccc2O1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 22459205 OLSVXKKPRKEKAW-NVXWUHKLSA-N 450.944 2.697 0 40 JFAB COc1ccc(CCNC(=O)CN2CCN(Cc3nc(-c4ccco4)cs3)CC2)cc1OC 22630700 WOGFXYPGNTZNLX-UHFFFAOYSA-N 470.595 2.897 0 40 JFAB CCOc1ccccc1NC(=O)[C@H](c1ccccc1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 22807496 QUPVMOYZYLUXRJ-OFNKIYASSA-N 457.596 2.570 0 40 JFAB O=C(NCc1ccccc1CN1CCOCC1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 23873372 DVSZXLQTHGEXAN-UHFFFAOYSA-N 478.014 2.887 0 40 JFAB CC(=O)c1sc2nc(CN3CCN(S(=O)(=O)c4ccc(F)c(Cl)c4)CC3)[nH]c(=O)c2c1C 23908711 KXOMKZVLMCNPRT-UHFFFAOYSA-N 498.989 2.795 0 40 JFAB C[C@@H](Nc1ccc(S(=O)(=O)N2CCCC2)cc1)C(=O)Nc1ccc(N2CCOCC2)cc1 24842558 GJNONMLZWKLLKT-GOSISDBHSA-N 458.584 2.747 0 40 JFAB O=S(=O)(NC[C@H](c1ccccc1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1)c1ccccc1 25436454 GJFARJMYYRUXQA-RUZDIDTESA-N 499.658 2.854 0 40 JFAB O=C(Cn1nc2ccccn2c1=O)Nc1nc(-c2ccc(I)cc2)cs1 32796535 PCHOTMDNBAFPOH-UHFFFAOYSA-N 477.287 2.863 0 40 JFAB COc1cc(C(C)=O)ccc1OC[C@H](O)Cn1c(=O)n(-c2ccccc2)c(=O)c2ccccc21 32810023 OGEBLBOGGNYVJC-HXUWFJFHSA-N 460.486 2.804 0 40 JFAB O=C(Nc1ccc(N2CCCCC2)nc1)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 32883888 QSTDOJSCHSFSFF-UHFFFAOYSA-N 453.568 2.872 0 40 JFAB COc1cccc(N2CCN(C(=O)c3snc(C(=O)NCc4ccccc4)c3N)CC2)c1 33171868 BFPPUPCMOQXGMP-UHFFFAOYSA-N 451.552 2.626 0 40 JFAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)c(OCC#N)c([N+](=O)[O-])c3)C2=O)o1 33655130 GOTOVEXFRBFFAN-QPEQYQDCSA-N 460.786 2.623 0 40 JFAB COc1ccc(-c2noc(CN3N=N[C@H]4C(=O)N(c5cccc(Cl)c5)C(=O)[C@@H]43)n2)c(OC)c1 101262714 FHFSBPLNQWRIJU-QZTJIDSGSA-N 468.857 2.901 0 40 JFAB C[C@@H]1CCCN(c2nc(=O)c3c([nH]2)NC(=O)C[C@H]3C(=O)Nc2ccc(OC(F)(F)F)cc2)C1 139078665 IHEWOQODZMQRBP-BXUZGUMPSA-N 465.432 2.969 0 40 JFAB N#Cc1c(N)nc(N)nc1N[C@@H](c1nc2c(F)ccc(Cl)c2c(=O)n1-c1cccnc1)C1CC1 220858001 XDSXYMOZKDUASY-MRXNPFEDSA-N 477.891 2.962 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 222551130 AMCABCCROFEIHZ-INIZCTEOSA-N 451.976 2.578 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 222956274 XITAZAKNBKOCCQ-GOSISDBHSA-N 463.575 2.762 0 40 JFAB COc1ccc(CN(C(=O)CN(c2ccccc2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)cc1 224463088 COCQDNGAYRASHI-IBGZPJMESA-N 475.611 2.651 0 40 JFAB O=C1CN(CCc2ccccc2F)[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1 230099722 ZOXROMNIUXQQPR-RTBURBONSA-N 467.360 2.645 0 40 JFAB Cc1cccc(NC(=O)COc2ccc(Br)cc2/C=c2\sc3ncnn3c2=O)c1 256055697 PZJLEUNULYDUQT-MFOYZWKCSA-N 471.336 2.787 0 40 JFAB CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1)[C@H](C)C(=O)NC(C)C)c1ccc2c(c1)OCO2 260771420 WHIUTWFAWMDDSM-GOSISDBHSA-N 489.594 2.513 0 40 JFAB COCCCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Cl)cc3)cc2)C1 408616107 VXIVBRONDYLACT-INIZCTEOSA-N 459.930 2.863 0 40 JFAB COC(=O)c1cccc(NC(=O)CSc2nnc(CNC(=O)c3cccc(C)c3)n2C)c1 409157628 VYPYRFCIVIOOBD-UHFFFAOYSA-N 453.524 2.571 0 40 JFAB COc1ccc(-c2noc(CCCN3C(=O)[C@H](C(N)=O)[C@H]4C[C@@]3(C)Oc3ccccc34)n2)cc1 524734032 PJTRMXKTZAZWCF-CTIGNXTNSA-N 462.506 2.904 0 40 JFAB CC(=O)c1cccc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(F)cc2)c1 798885 LRXXMQSBHCGNJH-UHFFFAOYSA-N 495.536 2.555 0 40 JFAB C[C@H](OC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl)C(=O)NC1CCCC1 2644262 FFTLUBJYMNEFJG-LBPRGKRZSA-N 479.382 2.618 0 40 JFAB COc1ccc(CCNC(=O)CN2C(=O)N[C@](C)(c3ccccc3Br)C2=O)cc1OC 3342092 CIEQXBBBDMTTQV-JOCHJYFZSA-N 490.354 2.592 0 40 JFAB COc1cccc(N(CC(=O)NCCC(C)C)C(=O)Cn2nnc(-c3ccc(C)cc3)n2)c1 9193426 TWFLIWPZIMHIIT-UHFFFAOYSA-N 450.543 2.853 0 40 JFAB Cc1c(C)n2c3c(=O)n(CCCO)c(=O)n(C)c3nc2n1-c1ccc(Oc2ccccc2)cc1 9242748 VIGJEVJEKSQZMY-UHFFFAOYSA-N 459.506 2.930 0 40 JFAB O=C(COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1ccc2[nH]c(=O)[nH]c2c1 9315812 VQWXZPNFTDNYHH-KPKJPENVSA-N 498.561 2.616 0 40 JFAB Cc1ccc(N(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)[C@H]2C=CS(=O)(=O)C2)cc1 9415802 SSHAGAVWGFPPOE-FQEVSTJZSA-N 460.577 2.737 0 40 JFAB COc1ccc([C@H](CNC(=O)[C@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)N2CCCC2)cc1 9498204 IBYZOSDPELKETG-YADHBBJMSA-N 482.606 2.562 0 40 JFAB Cc1cc2oc(=O)cc(COC(=O)[C@@H](NS(=O)(=O)c3ccc(F)cc3)[C@@H](C)O)c2cc1Cl 9724200 RCCARZJYTPBTFD-ODXCJYRJSA-N 483.901 2.665 0 40 JFAB CCOC(=O)C1=C(CS(=O)(=O)c2ccccc2)NC(=O)N[C@@H]1c1ccc(OCC)c(OC)c1 9969258 RUYNONIYSFSNMZ-OAQYLSRUSA-N 474.535 2.739 0 40 JFAB CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)c2ccc(-n3cnnn3)cc2)sc2c1CCCC2 10021366 NDJNBMIFTMCMOV-CYBMUJFWSA-N 469.523 2.963 0 40 JFAB COc1cc(-c2nnc(NC(=O)[C@H]3CCCN3S(=O)(=O)c3cccs3)o2)cc(OC)c1OC 10186963 RGYSRDJKFBKKOS-CYBMUJFWSA-N 494.551 2.616 0 40 JFAB COc1ccc(C(=O)O[C@@H](C)c2nc3sc4c(c3c(=O)[nH]2)CC[C@@H](C)C4)cc1S(N)(=O)=O 11105603 QMXYRPFQJHQUHF-MNOVXSKESA-N 477.564 2.683 0 40 JFAB CCCCn1nnnc1Cn1c(CN2CCOCC2)nc2scc(-c3cccs3)c2c1=O 12613941 BEGJETDJJCCPAN-UHFFFAOYSA-N 471.612 2.854 0 40 JFAB CCOC(=O)c1ccc2nc(CCC(=O)NCCc3nc4ccccc4[nH]3)c(=O)n(CC)c2c1 12628133 CGDYXKVXTYXBEA-UHFFFAOYSA-N 461.522 2.761 0 40 JFAB COC(=O)[C@@H](CCSC)NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 12919437 WSYTVPAMHAQKKZ-MRXNPFEDSA-N 463.021 2.929 0 40 JFAB COCCN(CC(=O)Nc1ccccc1C(F)(F)F)S(=O)(=O)c1ccc(C(=O)O)cc1 12926093 WXDMMNHQTANLAA-UHFFFAOYSA-N 460.430 2.679 0 40 JFAB O=S(=O)(c1cc(F)ccc1F)N1CCN(Cc2nc(O)c3ccc(Cl)cc3n2)CC1 12927182 NKCJIRXFHIPPHG-UHFFFAOYSA-N 454.886 2.774 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)CSC(=S)N1CCCC1 13134024 KDGKUXDZHMEVRQ-UHFFFAOYSA-N 499.680 2.765 0 40 JFAB CC(C)[C@@H](c1nnnn1Cc1ccco1)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 13498809 KFBWITFUDJBVTO-QHCPKHFHSA-N 494.552 2.509 0 40 JFAB CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)NC[C@H](c3ccco3)N3CCCC3)CC2)c1 14067941 UUJRGPFICKFJPI-JOCHJYFZSA-N 473.595 2.836 0 40 JFAB CC(C)NS(=O)(=O)Cc1ccc(CNC(=O)CNC(=O)CC23CC4CC(CC(C4)C2)C3)cc1 14234177 HVXLNIAGWVMWKH-UHFFFAOYSA-N 475.655 2.853 0 40 JFAB C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)OCc1nnc(-c2ccc(Br)s2)o1 15752927 CQNBGODCVHYSGR-VIFPVBQESA-N 497.352 2.731 0 40 JFAB COc1ccc(C(=O)O[C@H](C)C(=O)N2CCCc3ccccc32)cc1S(=O)(=O)NC1CC1 16289296 WAAQCKQAYYOOSK-OAHLLOKOSA-N 458.536 2.661 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)CS(=O)(=O)c2ccc(Cl)cc2)c1 16970758 PEVWUTRAHLBJAU-UHFFFAOYSA-N 474.988 2.792 0 40 JFAB Cc1ccc2cc([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4ccccc4)CC3)c(=O)[nH]c2c1 19222000 UJECIYMPNYDGDP-WIOPSUGQSA-N 485.592 2.914 0 40 JFAB COC(=O)[C@]1(CCSC)N[C@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21 20150581 NKHFTZBGCLGXNM-RTXPOLOASA-N 458.511 2.646 0 40 JFAB CC(C)(C)[C@@H]1CCc2c(sc3ncn4nc(C(=O)NCCCN5CCOCC5)nc4c23)C1 20519523 OKQMUTLMQKPSJL-OAHLLOKOSA-N 456.616 2.942 0 40 JFAB CN1CCN([C@@H](CNS(=O)(=O)c2ccc(Br)cc2)c2ccc(F)cc2)CC1 22579354 MQSXAXIEVXXIAN-IBGZPJMESA-N 456.381 2.855 0 40 JFAB CCc1ccccc1NC(=O)CN1CCN(CC(=O)Nc2ccc(N3CCCC3=O)cc2)CC1 22799662 LZZHHHSPCHHDAL-UHFFFAOYSA-N 463.582 2.571 0 40 JFAB Cc1ccc(-c2c(C)sc3nc(CN4CCN([C@@H]5CCS(=O)(=O)C5)CC4)[nH]c(=O)c23)cc1 22933475 JMIBBDIIXPOEGW-GOSISDBHSA-N 472.636 2.573 0 40 JFAB COc1ccc(C(=O)Nc2cccc(C(=O)N3CCCC3)c2)cc1S(=O)(=O)N1CCCC1 23149111 QQRHNYAWNJMRNX-UHFFFAOYSA-N 457.552 2.968 0 40 JFAB CCOC(=O)C1CCN(C(=O)[C@H](C)Sc2nnc(N3CCOCC3)n2-c2ccc(C)cc2)CC1 24774968 PSHGSETZZMRMEG-SFHVURJKSA-N 487.626 2.695 0 40 JFAB C[C@@H](C(=O)N1CCN(C(=O)c2ccco2)CC1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 24812632 KJJISOHMMGGSFA-HNNXBMFYSA-N 499.921 2.842 0 40 JFAB O=C([C@H]1CC(=O)N(c2ccc(Br)cc2)C1)N1CCN(CCc2ccncc2)CC1 31808288 DPBXXHAYZZZKQR-SFHVURJKSA-N 457.372 2.584 0 40 JFAB O=C(CN(c1cccnc1)S(=O)(=O)c1ccccc1)N1CCN(c2ccccc2F)CC1 34746042 HIZOVYIVJLBOLP-UHFFFAOYSA-N 454.527 2.765 0 40 JFAB O=C(O)Cn1cc([C@@H](C(=O)O)N2CCN(CCc3ccccn3)CC2)c2ccc(Cl)cc21 36360451 WSWUJONETKBHOB-QFIPXVFZSA-N 456.930 2.760 0 40 JFAB CSc1nc(C(=O)N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)c2ccccn12 40158146 DNLRECNWJJQTLQ-UHFFFAOYSA-N 450.973 2.856 0 40 JFAB O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccccc1Cl 44917833 UHGDUZLJENGUCR-UHFFFAOYSA-N 453.923 2.731 0 40 JFAB Cc1ccc(S(=O)(=O)NCCCC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1C 58110049 SBOLRZJQPXEPIQ-UHFFFAOYSA-N 470.595 2.869 0 40 JFAB C/C(=C\c1ccccc1)C(=O)N1CCN(C(=O)c2nnn3c2CO[C@@H](c2ccccc2)C3)CC1 97136777 UUMCABWIISZBOD-WNLUNTPQSA-N 457.534 2.938 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O 224376606 KNXLVMZXMFTJSZ-QFIPXVFZSA-N 491.585 2.738 0 40 JFAB O=C(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cccc(N2CCCC2=O)c1 224395135 BUJAREVQYROLNF-UHFFFAOYSA-N 471.579 2.797 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O 224858753 JEJOTDMAZGQZCV-GOSISDBHSA-N 493.601 2.934 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 225018207 APTYAZIQHOPWCU-LJQANCHMSA-N 475.611 2.713 0 40 JFAB CCOc1ccc(-c2noc(CNC(=O)C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)n2)cc1 225493644 DFNXUILIKPRJCM-UHFFFAOYSA-N 488.541 2.992 0 40 JFAB COC(=O)CSc1nnc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)s1 225656946 DLKLVQGGYGGYHE-UHFFFAOYSA-N 496.567 2.776 0 40 JFAB CS(=O)(=O)N(CC(=O)N1C[C@@H](C(=O)NCc2ccccc2)Oc2ccccc21)C1CCCCC1 226040782 ZWKYWYQLOFZHIL-QHCPKHFHSA-N 485.606 2.691 0 40 JFAB Cc1cc(N2CCC[C@](O)(CN(C)C(=O)c3ccc(OCC(=O)O)cc3)C2)c2cnccc2n1 257261910 LJGYTCQTNVAPHK-VWLOTQADSA-N 464.522 2.505 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NCC(C)C)cc1 260875694 GUVCJEDIRZGLQC-LJQANCHMSA-N 477.602 2.944 0 40 JFAB O=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)N1CCN(CCc2ccncc2)CC1 524734423 DKEHZEITXOCNEH-AREMUKBSSA-N 481.556 2.583 0 40 JFAB biogenic O=C(C[C@H](c1ccsc1)n1cccc1)N1CCCN(S(=O)(=O)N2CCCCC2)CC1 524735466 DHWQHDWVYAPJST-HXUWFJFHSA-N 450.630 2.794 0 40 JFAB CC(C)NC(=O)CN1c2cccnc2-n2cccc2[C@]12CCN(C(=O)COc1ccccc1)C2 585106983 MSBCUQWVULOIQP-AREMUKBSSA-N 459.550 2.724 0 40 JFAB Cc1cccc(OC[C@@]2(O)CN(Cc3cccc(OCCn4ccnc4C)c3)CC[C@@H]2O)c1 585281495 KFXQQHJDFIMMKO-UIOOFZCWSA-N 451.567 2.956 0 40 JFAB Cc1ccc(C(=O)N2CC3(C2)[C@@H](C(=O)N2CCN(C)CC2)c2ccccc2C(=O)N3C(C)C)cc1 1549166273 CEWJTHYEXOKOMC-XMMPIXPASA-N 474.605 2.612 0 40 JFAB CCn1cc(C(=O)NC(C)C)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccco4)CC3)cc21 2275180 SRKGHOYUXJYWCV-UHFFFAOYSA-N 454.502 2.854 0 40 JFAB C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)N2CCN(c3ncccn3)CC2)c1 2643180 MZSUJXLJAWVELU-GOSISDBHSA-N 463.563 2.579 0 40 JFAB C[C@H](NS(=O)(=O)c1cccc2nsnc12)C(=O)OCC(=O)Nc1cc(Cl)cc(Cl)c1 3353560 PEEZTLNGQJVECO-VIFPVBQESA-N 489.362 2.847 0 40 JFAB Cc1ccc(C(=O)NCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1 3355873 KLZSVYIUGGIIPY-UHFFFAOYSA-N 453.524 2.571 0 40 JFAB Cc1ccccc1C(=O)NCCc1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)n1C 8442152 NDZPNBNPPGNROE-UHFFFAOYSA-N 478.622 2.537 0 40 JFAB O=C(CSc1ncnc2c1cnn2-c1ccccc1)N1CCN(C(=O)c2cccs2)CC1 9222148 DMKNRVXQAWOWRH-UHFFFAOYSA-N 464.576 2.954 0 40 JFAB O=C(CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(F)cc1)Nc1ccc(Cl)cc1 9382031 BWDSZFSDYMZXEO-UHFFFAOYSA-N 486.916 2.758 0 40 JFAB COc1ccc(OC)c(NC(=O)Cn2c(=O)n(Cc3ccc(Cl)cc3)c(=O)c3ncccc32)c1 9660681 WCRHDOGZKRBHQL-UHFFFAOYSA-N 480.908 2.916 0 40 JFAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)c1ccc(NC(=O)c2ccco2)cc1 9740736 OPYGXCTVAHHRIW-IBGZPJMESA-N 470.551 2.977 0 40 JFAB Cc1c(NC(=O)[C@H](C)OC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)c(=O)n(-c2ccccc2)n1C 9788132 LOFOFIVSYXLQFD-AWEZNQCLSA-N 493.488 2.665 0 40 JFAB O=C(CSc1nnnn1C[C@H]1CCCO1)Nc1ccccc1C(=O)Nc1ccc(F)cc1 9833555 DBZNLHJRFCIUFI-MRXNPFEDSA-N 456.503 2.974 0 40 JFAB C[C@H]1CCc2c(sc(NC(=O)[C@H]3CCCN3S(=O)(=O)c3cccs3)c2C(N)=O)C1 10186987 QCDBNEWZPUIFGP-WCQYABFASA-N 453.611 2.825 0 40 JFAB COC(=O)C1=C(C(=O)c2ccc(Cl)cc2)[C@@H](c2cc(OC)ccc2OC)n2nnnc2N1 10231955 VBPNUVHZBJSOME-GOSISDBHSA-N 455.858 2.669 0 40 JFAB Cn1c(=O)c2ccccc2n2c(SCC(=O)N3CCC(C(=O)Nc4ccccc4)CC3)nnc12 11256424 JILJJDAHWFCHSP-UHFFFAOYSA-N 476.562 2.551 0 40 JFAB CCOC(=O)C1=C(C)N([C@@H]2CCS(=O)(=O)C2)C(=O)N[C@@H]1c1ccccc1Br 12856645 OZXGMUGDVGFPFB-MLGOLLRUSA-N 457.346 2.540 0 40 JFAB COc1ccc(CCNC(=O)[C@@H]2CS[C@@H]3c4ccc(OC)c(OC)c4C(=O)N23)cc1OC 12869297 RBJKEYOFNZPJRW-NPMXOYFQSA-N 458.536 2.650 0 40 JFAB biogenic O=C(NC[C@H](c1ccccc1)N1CCCC1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 12892136 CVQZJDYGYFZJEN-OAQYLSRUSA-N 478.014 2.928 0 40 JFAB CNS(=O)(=O)Cc1ccccc1CNC(=O)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 12893140 USONILVKGXMJDQ-GOSISDBHSA-N 463.987 2.558 0 40 JFAB O=C(CN(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NCc1ccccc1 13503129 NSSDPTQPRUGHES-UHFFFAOYSA-N 475.567 2.511 0 40 JFAB COc1cc(CNCCNC(=O)c2nonc2N)cc(Br)c1OCc1ccccc1 13942023 XIWCJKXPVDSZRN-UHFFFAOYSA-N 476.331 2.522 0 40 JFAB C[C@H]1CCc2c(sc(NC(=O)[C@H](C)N3CCN(S(=O)(=O)c4cccs4)CC3)c2C(=O)O)C1 14122825 VUZNEDKEXPIYJT-KBPBESRZSA-N 497.664 2.966 0 40 JFAB CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2O)c1 14169979 MWTDODMSWZCAIA-UHFFFAOYSA-N 483.612 2.706 0 40 JFAB COc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=O)NCc3ccccc3)cc2c1 20109217 TYYYTOWWDJMZPS-UHFFFAOYSA-N 464.566 2.971 0 40 JFAB COC(=O)c1cc(NC(=O)c2ccc(CS(=O)(=O)N3CCOCC3)cc2)ccc1Cl 20452209 BJVDMDRRMFWVDK-UHFFFAOYSA-N 452.916 2.541 0 40 JFAB CCOc1ccc2nc(SCC(=O)N(CC)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)[nH]c2c1 22424606 KUCMCPYGJAASQL-UHFFFAOYSA-N 494.577 2.587 0 40 JFAB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCN(CCN4CCCC4)CC3)c2)cc1 22924500 FQLFAFDPUPWCMG-UHFFFAOYSA-N 456.612 2.649 0 40 JFAB COc1ccc(OC)c(NC(=O)[C@H](C)OC(=O)CN2C(=O)N[C@]3(C[C@@H](C)CC(C)(C)C3)C2=O)c1 23703023 WOTHHPMPVIWHGL-ISQRANHSSA-N 475.542 2.711 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1C(=O)NC(C)C 26112395 XSEHHSZGVTYZIR-JXMROGBWSA-N 457.596 2.853 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(C(=O)Nc4ccccc4)CC3)C2)s1 30872581 ZGJISHSQQDEZEK-SFHVURJKSA-N 476.624 2.834 0 40 JFAB CSCC[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N1CCC[C@H](C(F)(F)F)C1 32721299 JNXGPOZNLZANGK-DZGCQCFKSA-N 482.546 2.659 0 40 JFAB C[C@@H](NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl)C(=O)OCc1cn2cc(Cl)ccc2n1 32866049 OQERCNIUMZYZAR-GFCCVEGCSA-N 499.376 2.753 0 40 JFAB O=C(CSc1n[nH]c(=O)n1Cc1ccccc1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 32954719 XTNRCYPNKDOWQY-GOSISDBHSA-N 452.536 2.847 0 40 JFAB O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NC[C@@H](c1cccs1)N1CCCC1 32983816 AMCYFQOYLSBXNN-NRFANRHFSA-N 477.652 2.655 0 40 JFAB Cc1ccc(S(=O)(=O)c2c(C)cc(C)n(CC(=O)NCc3ccc4c(c3)OCO4)c2=O)cc1C 35396795 CIQKTSDGPIWUPZ-UHFFFAOYSA-N 482.558 2.960 0 40 JFAB CN1[C@@H](CCC(=O)NCc2ccco2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1cccc(OC(F)(F)F)c1 35442365 VTSWMIHHASFTDS-WEYGHZABSA-N 494.514 2.648 0 40 JFAB biogenic,in-vitro COc1ccc(OC)c([C@H]2CCCN2Cn2nc([C@H]3CCS(=O)(=O)C3)n(C)c2=S)c1 36391777 UXMIACPFWWMBOE-WMLDXEAASA-N 452.602 2.665 0 40 JFAB CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)N[C@H]2CCCN(Cn3c(=O)oc4ccccc43)C2)C1 40149239 BOKUOJVCMQJTND-MSOLQXFVSA-N 458.559 2.780 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3ccccc3F)CC2)NC(=O)N[C@@H]1c1cccc(OC)c1 57414776 IPCNAOUGMKUCAU-HSZRJFAPSA-N 468.529 2.828 0 40 JFAB COC(=O)C1=C(CN2CCN(c3ccc(C(C)=O)cc3)CC2)NC(=O)N[C@@H]1c1cccs1 57416010 IAYFUKMJMLFZFA-OAQYLSRUSA-N 454.552 2.554 0 40 JFAB CCOC(=O)C1CCN([C@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2C2CCCC2)CC1 57595184 ICKPTEUDMYDCSQ-JOCHJYFZSA-N 494.552 2.723 0 40 JFAB CCOc1ccc(-c2cc3c(=O)n(CCC(=O)N4CCN(c5ccccn5)CC4)ccn3n2)cc1 67262520 BNFHDQMPQGVHMZ-UHFFFAOYSA-N 472.549 2.696 0 40 JFAB O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NC1CCN(c2ccc(C(F)(F)F)cn2)CC1 84425518 XPEQPTQEICRUQK-BXWFABGCSA-N 471.549 2.911 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 222415679 OZQYMCYBILBWTD-QGZVFWFLSA-N 466.003 2.886 0 40 JFAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 222893609 TYMLMVDARBDZPT-AHRSYUTCSA-N 457.546 2.799 0 40 JFAB CCS(=O)(=O)N(CC(=O)NCCOc1ccc(C)c(Cl)c1)c1ccc2c(c1)OCO2 224151142 YBBNOXMSKXWTLV-UHFFFAOYSA-N 454.932 2.728 0 40 JFAB C[C@H](C(=O)NC[C@@H]1COc2ccccc2O1)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 225273933 XOENMSFYRQZXSU-CZUORRHYSA-N 458.458 2.816 0 40 JFAB Cc1cccc(C2(C(=O)N3CC[C@](O)(CN4CCN(c5ccccc5)CC4)C3)CCOCC2)c1 257215864 CRZSUTXUTUDUBW-MHZLTWQESA-N 463.622 2.829 0 40 JFAB Cc1cccnc1CN1CCO[C@](COc2ccc(Cl)cc2)(CC(=O)N2CCOCC2)C1 257339016 YZWFULLLTHDDKO-XMMPIXPASA-N 459.974 2.942 0 40 JFAB CC(=O)c1cccc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 260761202 SQVMXXBQKCUVBI-LJQANCHMSA-N 487.622 2.640 0 40 JFAB Cc1cc(N2CCCS2(=O)=O)ccc1C(=O)N[C@@H](c1nc(C(C)C)no1)C1CCOCC1 622528652 GCOQIHMPMDFGAR-LJQANCHMSA-N 462.572 2.939 0 40 JFAB CC(C)N1CCN(CC(=O)N2CCOCCOc3ccccc3Oc3ncccc3C2)CC1 643573933 RSMYOQLCLIOEFV-UHFFFAOYSA-N 454.571 2.638 0 40 JFAB CC(=O)N1CCCCCCCN(C(C)C)Cc2cc(C(=O)N3CCN(CCO)CC3)ccc21 643576379 ZXHWBUKUTDXGBS-UHFFFAOYSA-N 458.647 2.964 0 40 JFAB O=C(OCC(=O)N1CCCCC1)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1 3482009 RGXAHBXBNSAKBT-UHFFFAOYSA-N 450.944 2.988 0 40 JFAB CCOc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(C)N=3)ccc1OC(C)=O 8818836 ZSWCAYGIIPVGKX-CVGPFBNFSA-N 492.553 2.732 0 40 JFAB COc1ccc(N2C[C@H](C(=O)Nc3nnc(SCC(=O)NC4CCCC4)s3)CC2=O)cc1 8908153 LPDVCLPIFMBMRX-CYBMUJFWSA-N 475.596 2.689 0 40 JFAB CCN(Cc1ccccc1)C(=O)Cn1c(=O)n(CCC(=O)N2CCCCC2)c(=O)c2sccc21 9186319 YTTMBWRDXJXPPT-UHFFFAOYSA-N 482.606 2.676 0 40 JFAB O=C(CNc1ccccc1C(=O)NC[C@@H]1CCCO1)Nc1cc(Cl)ccc1-n1cncn1 9208345 PDDCZKGMZNQGPU-INIZCTEOSA-N 454.918 2.880 0 40 JFAB Cc1nnc(NC(=O)CSc2nnc(CCC(=O)Nc3ccccc3Cl)n2C)s1 9328983 DPVBJPSCROAOBA-UHFFFAOYSA-N 451.965 2.931 0 40 JFAB CC1CCC2(CC1)NC(=O)N(NC(=O)C1CCN(S(=O)(=O)c3ccc4ccccc4c3)CC1)C2=O 9413691 BGLXINJALLUONT-UHFFFAOYSA-N 498.605 2.772 0 40 JFAB Cc1ccc(C(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)s1 9477442 ZWKGKALTVWOJKL-UHFFFAOYSA-N 478.592 2.714 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O 9548919 JQLAPDMQGKVEOS-RUZDIDTESA-N 496.589 2.502 0 40 JFAB Cc1ccc(/C=C/C(=O)OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)cc1 9562023 UOZYFKTUKRTSQI-RMKNXTFCSA-N 478.954 2.864 0 40 JFAB C[C@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 9749056 OZMCQJGCTYIYQI-CYBMUJFWSA-N 484.578 2.742 0 40 JFAB O=C(CSc1ncc(S(=O)(=O)c2cccc(Cl)c2)c(=O)[nH]1)Nc1ccc2c(c1)OCCO2 10272762 LHJYJSAMDKCPQE-UHFFFAOYSA-N 493.950 2.758 0 40 JFAB CC1CCN([C@H](CNC(=O)c2cccc(N3C(=O)CCS3(=O)=O)c2)c2ccccc2)CC1 11998724 BMGJVYSQVWVAOF-JOCHJYFZSA-N 455.580 2.956 0 40 JFAB O=C(Nc1cccc(Br)c1)c1ccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)cc1 12029911 VMXZQTHNSYZEEH-INIZCTEOSA-N 458.355 2.662 0 40 JFAB CCC[C@@]1(C(=O)OC)N[C@@H](c2ccc(OC)cc2OC)[C@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]21 12498354 QDNNJANLDZUYRT-IMIIHFCZSA-N 496.516 2.595 0 40 JFAB COc1ccc(NC(=O)[C@@H](CCSC)NC(N)=O)cc1S(=O)(=O)Nc1ccccc1Cl 12533457 ZKSPUNYVHFQTPV-OAHLLOKOSA-N 487.003 2.878 0 40 JFAB Cc1nn(CC(C)C)c(C)c1CC(=O)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 12904538 ZPIFETSUUBETDI-UHFFFAOYSA-N 497.459 2.994 0 40 JFAB O=C(CSc1nnc(NCc2ccco2)s1)N(Cc1ccco1)[C@@H]1CCS(=O)(=O)C1 12911543 QVIZFBHZVSLMST-CYBMUJFWSA-N 468.582 2.644 0 40 JFAB Cc1sc2nc(CS[C@@H](C)C(=O)N(CC(C)C)[C@@H]3CCS(=O)(=O)C3)[nH]c(=O)c2c1C 13016314 PJFWPVGCDJTTRC-LSDHHAIUSA-N 471.670 2.895 0 40 JFAB C[C@H](OC(=O)c1cc2ccccc2cc1O)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 13150098 UJCLBOKYIBMTJI-INIZCTEOSA-N 484.530 2.750 0 40 JFAB C[C@@H](OC(=O)C[C@H](NC(=O)c1ccccc1)c1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 15041598 RGMIEGUJKWVDGY-VGSWGCGISA-N 495.557 2.766 0 40 JFAB CCn1c(CSc2nnc(-c3ccncc3)o2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 15277559 OKLSIKQCPQOIDE-UHFFFAOYSA-N 486.579 2.814 0 40 JFAB Cc1cc(Cl)cc2c1NC(=O)[C@]21N[C@H]([C@@H](C)O)[C@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]21 16012088 PQBZPXSNEYDBOO-DRMCAJHRSA-N 474.344 2.603 0 40 JFAB O=C(NCc1ccccn1)c1sccc1S(=O)(=O)N1CCN(c2ccccc2F)CC1 16844252 QWTWFDDBZNPFOO-UHFFFAOYSA-N 460.556 2.723 0 40 JFAB COc1ccc(Cl)cc1NS(=O)(=O)c1cccc(C(=O)N2CCN(c3ncccn3)CC2)c1 17299420 CJKNAQCVSRJDNQ-UHFFFAOYSA-N 487.969 2.902 0 40 JFAB Cc1cc(Cl)ccc1N(CC(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1)S(C)(=O)=O 22336842 FLBQQWRQBJYRLA-AWEZNQCLSA-N 458.989 2.695 0 40 JFAB COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)c1 22413366 PWQQIBHHTRUDSX-UHFFFAOYSA-N 457.508 2.704 0 40 JFAB CN(Cc1nnc2n1CCCCC2)C(=O)c1cccc(S(=O)(=O)NCc2cccs2)c1 23083028 MNZXMWCKMWWYQR-UHFFFAOYSA-N 459.597 2.817 0 40 JFAB Cc1ccc([C@@]2(C)NC(=O)N(CN3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)C2=O)cc1 23957023 DIASJDNPZZNQJY-AREMUKBSSA-N 492.601 2.879 0 40 JFAB Cc1csc(=O)n1CCCC(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 24678642 PUDWDMFPGUXUIR-UHFFFAOYSA-N 477.530 2.550 0 40 JFAB CSc1ccc(S(=O)(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1C(=O)N1CCCC1 26115113 MNTIOHYQIDEVNE-UHFFFAOYSA-N 483.637 2.841 0 40 JFAB COc1ccc(S(=O)(=O)NC[C@@H]2C=C(C)[C@H](CC(=O)NCCN(C)C)C[C@H]2C(C)C)cc1 30880287 RTPBHGQUWVGYAW-JTAQYXEDSA-N 465.660 2.896 0 40 JFAB biogenic,in-vitro C[C@@H](OC(=O)[C@H]1CCCCN1S(=O)(=O)c1cccc2nsnc12)C(=O)NCC1CCCCC1 32910225 FDPJDUROLMVKEQ-CRAIPNDOSA-N 494.639 2.863 0 40 JFAB CCCCc1ccc(NC(=O)Cn2nc3c(N4CCOCC4)nc4ccccc4n3c2=O)cc1 35425697 PFKVPGXLKYACBT-UHFFFAOYSA-N 460.538 2.862 0 40 JFAB CC(C)(C)OC(=O)N1CCC2(CC1)NN=C1C=C(N3CCN(c4ccccc4F)CC3)N=CN12 44845794 MWBLGKMFMYWGPL-UHFFFAOYSA-N 469.565 2.777 0 40 JFAB CCOc1ccccc1[C@@H]1NC(=O)NC(CN2CCN(c3ccc(C)cc3)CC2)=C1C(=O)OC 57415799 CCZKPWZGLKCCDK-DEOSSOPVSA-N 464.566 2.997 0 40 JFAB Cc1ccc(-c2noc([C@H](C)N3CCN(C(=O)c4cc(S(N)(=O)=O)c(C)cc4C)CC3)n2)cc1 62592052 MQCSYHAXOZUARI-SFHVURJKSA-N 483.594 2.828 0 40 JFAB COc1ccc(CN2CCC3(CC2)O[C@@H](C(=O)N(C)Cc2ccccn2)Cn2ccnc23)cc1 96263269 OFRCLNZKHVWCMK-HSZRJFAPSA-N 461.566 2.835 0 40 JFAB CCCOc1ccc(N2C(=O)C[C@H](N3CCC(Nc4ccc(F)cc4)(C(N)=O)CC3)C2=O)cc1 100211145 CTOGVCUHBQUUNS-NRFANRHFSA-N 468.529 2.678 0 40 JFAB O=C(O)Cn1cc([C@H](C(=O)O)N2CCN(Cc3cccnc3)CC2)c2cc(Br)ccc21 110063055 OVTDFYLNYJBZKY-OAQYLSRUSA-N 487.354 2.827 0 40 JFAB CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 223441095 OYTKHFAKZWTPHY-SFHVURJKSA-N 493.601 2.934 0 40 JFAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)Nc1ccc(OC2CCN(C)CC2)cc1 223680411 CVCLAIOBAYJVNZ-UHFFFAOYSA-N 475.611 2.990 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 224128264 COTHUZOENMJJDI-FQEVSTJZSA-N 471.579 2.555 0 40 JFAB Cc1cccc(N(CCCC(=O)NCc2cccc(CN3CCOCC3)c2)S(C)(=O)=O)c1C 224748774 FPVQAJPNHIINNH-UHFFFAOYSA-N 473.639 2.998 0 40 JFAB CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 225277126 KYNOCHHQWGYGPO-FQEVSTJZSA-N 489.569 2.694 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 225397644 JKVWRPIGGLSTAY-CYBMUJFWSA-N 473.929 2.548 0 40 JFAB Cc1ccccc1CN(C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C 260771677 WXXCPRSDEOJXPA-QGZVFWFLSA-N 481.565 2.981 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(C/C=C/c4ccccc4)CC3)C2)cc1 408592203 KOKOLUZTEQGVER-LKYAVPRHSA-N 483.634 2.954 0 40 JFAB C[C@H](Oc1ccc(S(=O)(=O)Nc2ccccc2Br)cc1)C(=O)N1CCOCC1 408594745 OYMPVYVVHWOTCE-AWEZNQCLSA-N 469.357 2.876 0 40 JFAB CNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Br)cc3C)cc2)C1 408614914 JRMITHHPVLRPLH-AWEZNQCLSA-N 460.328 2.874 0 40 JFAB Cc1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3cccc(Cl)c3Cl)CC2=O)cc1 408655221 LQIIBGUAUMFWLX-AWEZNQCLSA-N 464.305 2.977 0 40 JFAB COCCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(SC)cc2)CC1 408680609 OAXWCKZAFJRTRS-UHFFFAOYSA-N 491.635 2.824 0 40 JFAB CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccc(OC)cc3)c2=O)=N[C@@H]1c1ccc(O)c(OC)c1 408730245 GEXFNTQKJBMAIS-ZRELAVNMSA-N 480.542 2.630 0 40 JFAB CCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)Nc3nccs3)n2C)cc1 409162664 GUDZBKNVPXYMPI-CYBMUJFWSA-N 460.585 2.649 0 40 JFAB Cc1cc(O[C@H](C)C(=O)NCC(=O)N2CC[C@]3(O)CCCC[C@H]3C2)c2c3c(c(=O)oc2c1)CCC3 504530926 IBWBZJFXIOHSRC-DLEQGYHRSA-N 482.577 2.627 0 40 JFAB biogenic COc1cc([C@@H](CC(=O)NCCc2nc(-c3ccccn3)no2)c2oc(C)cc(=O)c2O)ccc1O 524730695 SUEXSHIJYGHQJM-MRXNPFEDSA-N 492.488 2.694 0 40 JFAB biogenic CN1CC(=O)N(CCCOc2ccc(CN3CCC(O)(COc4ccc(F)cc4)CC3)cc2)C1=O 585278770 ABYGBYDQZAMNJC-UHFFFAOYSA-N 485.556 2.895 0 40 JFAB CCCCOC(=O)C1=C(N)OC(C)=C(C(=O)OC)[C@@]12C(=O)Nc1ccc(Br)cc12 2225107 VBKSKFHSGDTECV-HXUWFJFHSA-N 465.300 2.630 0 40 JFAB Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1Cc1ccc(S(N)(=O)=O)cc1 3320321 FDRHSXUMDUUJLE-UHFFFAOYSA-N 493.570 2.695 0 40 JFAB COc1cc([C@H]2c3cc4c(cc3[C@H](OC(C)=O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC 4683018 SASVNKPCTLROPQ-JNHSIYEJSA-N 456.447 2.980 0 40 JFAB CO[C@@H]1OC[C@@H](NC(=O)CNC(=O)CCCCCCCCCCCCC(C)C)[C@@H](O)[C@H]1O 5492878 HDWFQKCUDHLFAA-OTUUDDROSA-N 458.640 2.649 0 40 JFAB CC(C)CCNC(=O)[C@@H](c1ccc(O)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(O)c1 6134217 HMHCZBMYFSNWOB-HXUWFJFHSA-N 497.577 2.786 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(F)cc3)c(=O)n2[C@H]1c1ccccc1OC 8425153 FDEKAORTIIHFEF-YMFQVDJJSA-N 452.507 2.946 0 40 JFAB CCCOc1ccc([C@@H]2CN3C(=O)CN(CCO)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1OC 8789084 KAUMSNXQDPMGNS-PPHZAIPVSA-N 477.561 2.989 0 40 JFAB biogenic COc1ccc(OC)c(NC(=O)COC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)c1 9120518 JKVMXRSLGACGAY-UHFFFAOYSA-N 451.479 2.936 0 40 JFAB CCn1c(=O)c(C)nc2cc(C(=O)N3CCCN(S(=O)(=O)c4ccc(C)cc4)CC3)ccc21 9155871 IILJXOQWMWQXRK-UHFFFAOYSA-N 468.579 2.570 0 40 JFAB NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)CCCOc2ccc(Cl)cc2Cl)cc1 9443487 IAAJRQFWZVCJMC-UHFFFAOYSA-N 489.377 2.702 0 40 JFAB CC(=O)c1ccc(NC(=O)CSc2nc(N)c(NC(=O)c3ccc(F)c(F)c3)c(=O)[nH]2)cc1 9518202 OBFNJPOHALNPAV-UHFFFAOYSA-N 473.461 2.816 0 40 JFAB CCN1CCN(c2ccccc2NC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)CC1 9670413 UWIPVUSRFZUGKU-GOSISDBHSA-N 450.539 2.591 0 40 JFAB COc1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1S(=O)(=O)N(C)Cc1ccccc1 9741311 TZMYKFQNDRKOMN-UHFFFAOYSA-N 497.573 2.707 0 40 JFAB Cc1cc(F)ccc1S(=O)(=O)N1CCCC[C@@H]1CCNC(=O)C(=O)Nc1cccc(F)c1 9749794 ZXAIEKBVCBIIIX-LJQANCHMSA-N 465.522 2.961 0 40 JFAB Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)N1CCN(S(=O)(=O)c2c(C)noc2C)CC1 9791274 XLDIQWIZOXFMFC-UHFFFAOYSA-N 477.974 2.645 0 40 JFAB COc1ccc(-n2c(C)c(C)n3c4c(=O)n(Cc5ccc(F)cc5)c(=O)n(C)c4nc23)c(OC)c1 9829488 YZGWBGJAPKXKTL-UHFFFAOYSA-N 477.496 2.960 0 40 JFAB COc1cccc(-n2nnc3c(N4CCN(C(=O)c5ccccc5Br)CC4)ncnc32)c1 9850829 RJDOGXCMKLTDRE-UHFFFAOYSA-N 494.353 2.944 0 40 JFAB NC(=O)c1ccccc1NS(=O)(=O)c1cccc(C(=O)Nc2ccc3c(c2)OCCCO3)c1 9885623 UDZVSPSWPQCABY-UHFFFAOYSA-N 467.503 3.000 0 40 JFAB O=C(COc1ccc(Cl)cc1S(=O)(=O)N1CC[C@H](c2ccccc2)C1)N1CCOCC1 12376180 YVDYZVIBAKNACH-SFHVURJKSA-N 464.971 2.756 0 40 JFAB CCc1ccccc1Nc1nc(N)nc(CN2CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)n1 12557583 SRWOKMYVTYHTSB-UHFFFAOYSA-N 481.626 2.965 0 40 JFAB CN(C)S(=O)(=O)c1cc(C(=O)NCCCn2cnc3ccccc32)ccc1Br 12561562 XKQVVRYDUZDHKY-UHFFFAOYSA-N 465.373 2.869 0 40 JFAB CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nnnn2C)c1 12589600 UDHKWDORILBUBU-UHFFFAOYSA-N 466.976 2.810 0 40 JFAB O=C(c1cc2ccccc2oc1=O)N1CCN(S(=O)(=O)c2ccccc2Br)CC1 12796072 TXOAYAIZBAMYRI-UHFFFAOYSA-N 477.336 2.702 0 40 JFAB CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1 13109682 NQFCRPQVFJEXTI-UHFFFAOYSA-N 474.869 2.590 0 40 JFAB COCCNC(=O)[C@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)cc1C 13509278 MVQDSMUWWPPQLD-VWLOTQADSA-N 472.549 2.980 0 40 JFAB CC(=O)N[C@H](Cc1ccccc1)C(=O)NC1CCN(S(=O)(=O)c2cccc3ccccc23)CC1 13565576 OHAZKRKNPJXRCE-XMMPIXPASA-N 479.602 2.857 0 40 JFAB CCOC(=O)/C=c1\s/c(=C\c2ccc(-c3cc(Cl)ccc3Cl)o2)c(=O)n1CC(=O)N(C)C 14066231 TXDKGPOYHWKSKI-GSUVBEQCSA-N 495.384 2.737 0 40 JFAB CCOC(=O)c1c(NC(=O)CCS(=O)(=O)c2ccc(C)cc2)sc2c1CCN(C(C)=O)C2 15391485 CZMCFXPYURVOKO-UHFFFAOYSA-N 478.592 2.940 0 40 JFAB O=C([C@@H]1COc2ccccc2O1)N1CCN(Cc2nc(-c3ccccc3OC(F)F)no2)CC1 16685026 XLQBTBLUFOXTRI-IBGZPJMESA-N 472.448 2.822 0 40 JFAB CCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)CC)cc1 17248319 OXTFOYNLVOEHFP-UHFFFAOYSA-N 451.570 2.938 0 40 JFAB O=C(CN(c1nccs1)S(=O)(=O)c1ccccc1)N1CCN(c2ccccc2F)CC1 19355566 DYFSFHFEOYDFOU-UHFFFAOYSA-N 460.556 2.826 0 40 JFAB CN(c1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)S(C)(=O)=O 19857000 DJFHSQJTWFYTQS-UHFFFAOYSA-N 466.566 2.592 0 40 JFAB COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)[C@H](C)N1CCN(Cc2ccc3c(c2)OCO3)CC1 20501879 ASXAMSWYVHWJQZ-INIZCTEOSA-N 494.548 2.837 0 40 JFAB Cc1nc(SCC(=O)NCC2(N3CCOCC3)CCCCC2)n(C[C@@H]2CCCO2)c1C 22092329 KKAMELVQUOYYTI-FQEVSTJZSA-N 450.649 2.922 0 40 JFAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CN2CCN(CC(=O)Nc3ccc(F)cc3)CC2)C1=O 22788878 BDKZWPIITSFMNP-HHHXNRCGSA-N 489.551 2.960 0 40 JFAB COc1cc(COC(=O)c2ccc(S(=O)(=O)N3CCN(C(C)=O)CC3)cc2)ccc1OC(F)F 22872730 WGPQSPWZUJTIIK-UHFFFAOYSA-N 498.504 2.506 0 40 JFAB C[C@H]1C[C@H](C)CN(C(=O)CN2CCN(CC(=O)Nc3ccccc3Br)CC2)C1 22932957 SDMYYHAZKAPTOY-IRXDYDNUSA-N 451.409 2.510 0 40 JFAB O=C(C1CCN(S(=O)(=O)Cc2ccccc2F)CC1)N1CCN(c2ccc(F)cc2)CC1 24613100 IXCWLXNLIRJKKE-UHFFFAOYSA-N 463.550 2.855 0 40 JFAB COCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(SC)c(C(=O)N2CCCC2)c1 26115336 ZVSJCUPVNRXJHE-UHFFFAOYSA-N 477.608 2.822 0 40 JFAB O=C(c1nn(-c2ccccc2C(F)(F)F)cc1O)N1CCN(S(=O)(=O)c2cccs2)CC1 32721152 UCFUTKZHQCNGSR-UHFFFAOYSA-N 486.497 2.805 0 40 JFAB CCOC(=O)/C=c1\s/c(=C/c2ccc(OC)cc2)c(=O)n1CC(=O)c1ccc(Cl)cc1 33686854 NEPQFHHZZAKBSE-STLXZYOISA-N 457.935 2.627 0 40 JFAB COc1ccc(CNC(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)cc1OC 44880093 MIAJUWVOFRFGTQ-UHFFFAOYSA-N 471.373 2.857 0 40 JFAB CN(CC(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)Cc1nc2ccccc2s1 57292081 JMVSUJHMSZVORU-LFIBNONCSA-N 470.620 2.873 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3ccc(C)cc3)CC2)NC(=O)N[C@H]1c1cccc(OC)c1 57414812 RQGQUFSBKAOQSV-DEOSSOPVSA-N 464.566 2.997 0 40 JFAB CCOC(=O)C1CCN(C(=O)Cn2cccc2-c2nc(-c3ccc4c(c3)OCO4)no2)CC1 57487078 ITSRSEUAVXUJBC-UHFFFAOYSA-N 452.467 2.736 0 40 JFAB CCOC(=O)C1=C(CN2CCC(NC(=O)OC(C)(C)C)CC2)NC(=O)N[C@@H]1c1cccc(OC)c1 67689602 AKPMDUBBHFDIAJ-OAQYLSRUSA-N 488.585 2.855 0 40 JFAB COc1cccc(CNC(=O)[C@@H]2Cn3ccnc3C3(CCN(C(=O)c4ccsc4)CC3)O2)c1 96036652 BCXKQHZXJMYHCN-FQEVSTJZSA-N 466.563 2.800 0 40 JFAB Cc1cccc(NC(=O)CCN2C(=O)[C@H]3[C@@H]4C[C@H]([C@@H]5Sc6[nH]c(=O)sc6C=C45)[C@H]3C2=O)c1 101262704 HLKYYESPTLHTQY-UBDCPRGSSA-N 467.572 2.882 0 40 JFAB CC(=O)c1cccc(N2C(=O)C[C@H](Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)C2=O)c1 103291401 UCINSWRJAGZDBC-SFHVURJKSA-N 470.532 2.891 0 40 JFAB Cc1nnc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(C(=O)OCC(C)C)cc2)s1 138718499 XPABXLPMKIKAHS-UHFFFAOYSA-N 462.528 2.950 0 40 JFAB CCOc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1Br 214673928 SAXWRIQRHDHZNB-XNTDXEJSSA-N 455.330 2.743 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 222461485 BULMJQGVFOQNLC-QGZVFWFLSA-N 466.003 2.886 0 40 JFAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 222531496 AXGLFTFXOFSWOS-LJQANCHMSA-N 491.997 2.817 0 40 JFAB C[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 223116300 XLYNUDNWAXDJIF-FQEVSTJZSA-N 488.654 2.674 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 223209952 ZBANIOBGPCWCOI-OAQYLSRUSA-N 463.575 2.762 0 40 JFAB CCOc1ccc(CNC(=O)CCc2cc(S(=O)(=O)N(C)C)ccc2OC)cc1OCC 223985501 OCZRLCZJZHZGAM-UHFFFAOYSA-N 464.584 2.992 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 224374155 UUAMSQYRLPYXKU-LJQANCHMSA-N 479.574 2.544 0 40 JFAB COc1ccc(S(=O)(=O)N(CC(=O)NC[C@@H]2COc3ccccc3O2)c2ccccc2)cc1 225245637 SYTPMHNAYKRGPA-HXUWFJFHSA-N 468.531 2.847 0 40 JFAB Cc1ccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)[C@@H](C)C(=O)NC(C)C)cc1 225530171 AFHOHIDKEBEYLW-FQEVSTJZSA-N 459.612 2.866 0 40 JFAB CCCCN1C(=O)[C@@H]2[C@H](CCSC)N[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@H]2C1=O 248268578 YUKOQZBTSJQSDD-QCBUCWTNSA-N 466.401 2.723 0 40 JFAB Cc1cccc2cc(CN(CCCO)[C@H](c3nnnn3C[C@H]3CCCO3)C(C)C)c(O)nc12 253500363 HCDYZFDGSMYCGW-IRLDBZIGSA-N 454.575 2.996 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4ccc(F)cc4)CC3)CC2)cc1 408557694 HJZUIHQYMGQUDX-UHFFFAOYSA-N 475.586 2.974 0 40 JFAB CC(C)C(NC(=O)CN(c1ccc(I)cc1)S(C)(=O)=O)C(C)C 409025906 ZYZQDFSMDSMUGA-UHFFFAOYSA-N 452.358 2.854 0 40 JFAB COC(=O)c1ccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccccc3)n2C)cc1 409139513 OANWKNSEQJHOFZ-CQSZACIVSA-N 453.524 2.824 0 40 JFAB CC(=O)N1CCN(CC2(O)CCN(c3ccc(C)cc3)CC2)C[C@@](O)(COc2ccc(C)cc2)C1 585281863 CXRYFEAXBCJUNN-NDEPHWFRSA-N 481.637 2.609 0 40 JFAB Cc1ccc(N2CCC(O)(CN3CC[C@H](O)[C@@](O)(COc4cccc(Cl)c4)C3)CC2)cc1 585281989 DVFZJFIFEQDTKC-ZCYQVOJMSA-N 461.002 2.856 0 40 JFAB Cn1c(=O)oc2cc(NC(=O)CN3CCC[C@@]4(CC3)CN(Cc3ccccc3)C(=O)O4)ccc21 2037846403 QHAYSPNBLBTTBK-RUZDIDTESA-N 464.522 2.947 0 40 JFAB COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1OC(=O)[C@H](C)OC(=O)C(C)(CO)CO 2060999763 DXFRYQIZIBCDJJ-RQMBKDMJSA-N 493.597 2.912 0 40 JFAB COc1ccc2cc(CN(CCN3CCOCC3)C(=S)NCc3ccccc3)c(=O)[nH]c2c1 879686 PNWCXCXEKSEPCH-UHFFFAOYSA-N 466.607 2.746 0 40 JFAB CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccccc2C(=O)c2ccccc2)cc1 2652855 JZSFVJLHNMLNQE-UHFFFAOYSA-N 466.515 2.963 0 40 JFAB Cc1cccc(C)c1NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 3217266 HVPLWEPLGAWYAH-UHFFFAOYSA-N 466.943 2.773 0 40 JFAB CCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccc(Cl)cc1 6149698 SORXCWFMTULHHW-CQSZACIVSA-N 452.964 2.799 0 40 JFAB COc1ccc(NC(=O)CSc2nnc(Cn3c(=O)sc4ccccc43)n2C)cc1OC 6577035 UWJSTPXRQMDHER-UHFFFAOYSA-N 471.564 2.988 0 40 JFAB CCOc1cccc(NC(=O)C[C@@H]2C(=O)N(CC)C(=S)N2NC(=O)c2cccc(F)c2)c1 8868809 NVYDQHWWJWAOJK-GOSISDBHSA-N 458.515 2.716 0 40 JFAB COC(=O)C1=C(N)Oc2cc(C)n(CCc3ccc(OC)c(OC)c3)c(=O)c2[C@H]1c1cccnc1 8964871 HDVUXEALZVRZES-OAQYLSRUSA-N 477.517 2.679 0 40 JFAB biogenic C[C@@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)Nc2ccc(N3CCCCC3)cc2)C1=O 9131007 WNTQUTGVKAZJEC-VWLOTQADSA-N 464.522 2.854 0 40 JFAB O=C(CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(Cl)cc1)Nc1cccc(F)c1 9382081 IJLJMIOUZFGUNN-UHFFFAOYSA-N 486.916 2.758 0 40 JFAB COc1ccc(NS(=O)(=O)c2ccccc2C(F)(F)F)cc1S(=O)(=O)N1CCOCC1 9403844 WHSHQWFSGPPDTF-UHFFFAOYSA-N 480.486 2.536 0 40 JFAB Cc1c(Cl)cccc1NC(=O)CNC(=O)CCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1 9645956 KWOJDXXLLWXZJL-UHFFFAOYSA-N 464.913 2.758 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)Nc1ccc(Cl)cc1F 9665593 RIJGAVZYXFPKFF-UHFFFAOYSA-N 470.906 2.604 0 40 JFAB O=C(Cn1c(C(F)(F)F)nc2ccccc21)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 9714952 LHRRXNZXHCQTDE-LJQANCHMSA-N 474.439 2.566 0 40 JFAB COc1ccc(CCNC(=O)c2cc(S(=O)(=O)NC3CC3)ccc2Br)cc1 9741725 XYMFBSZMELVXLZ-UHFFFAOYSA-N 453.358 2.871 0 40 JFAB NC(=O)c1cnc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCCCC2)s1 12523276 UPANVYCCLVICSN-UHFFFAOYSA-N 477.612 2.659 0 40 JFAB COc1ccccc1[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)c1nccn1C 12627400 CXNOSYLQJZIQTJ-QFIPXVFZSA-N 468.579 2.735 0 40 JFAB Cc1ccc(N2C(=O)C(=O)N(CC(=O)N[C@H](c3ccc4c(c3)OCCCO4)C(C)C)C2=O)cc1 12736599 ARUUTLHQJVGALG-QFIPXVFZSA-N 465.506 2.965 0 40 JFAB CCCOc1ccc(C(F)(F)F)cc1NC(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 12786838 VSWBDAPQKOTJDT-ZDUSSCGKSA-N 461.462 2.598 0 40 JFAB CC(=O)N[C@H](CC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1)c1ccc(C)cc1 12894443 VDDMNEDTHJHHKK-OAQYLSRUSA-N 481.977 2.888 0 40 JFAB COc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1F 12999527 CLIUVDLYFVIQTG-HNNXBMFYSA-N 478.542 2.884 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)/C=C/c1ccc2c(c1)OCCCO2 13096443 YAANFRNGEZBVEJ-XBXARRHUSA-N 474.535 2.529 0 40 JFAB CCn1cc(C(=O)NCC(=O)NCCc2c[nH]c3ccc(Cl)cc23)c(=O)c2cc3c(cc21)OCO3 13609892 SOMATZAQBBUBTM-UHFFFAOYSA-N 494.935 2.974 0 40 JFAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)COc1cccc(-n2cnnn2)c1 14022752 AMNCELDDRVZTSI-UHFFFAOYSA-N 474.477 2.949 0 40 JFAB O=C(CN1CCC[C@H]1c1cccs1)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1 14067490 IWRGVFRNMDMEOH-KRWDZBQOSA-N 455.552 2.696 0 40 JFAB Cn1cnnc1SCC(=O)Nc1ccc(C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1 14184632 ANKQSBMVOYMQLL-UHFFFAOYSA-N 491.577 2.666 0 40 JFAB COc1cccc(-c2nn(CN3CCN(S(=O)(=O)c4ccccc4F)CC3)c(=S)n2C)c1 14253925 YEFIZRHGIDKNEK-UHFFFAOYSA-N 477.587 2.730 0 40 JFAB O=C(O)CC[C@@H]1N[C@@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]12 16010351 JMTBODRVADDHBD-XQNUDUSMSA-N 488.327 2.779 0 40 JFAB COc1ccc(/C=C/C(=O)N[C@@H](C)C(=O)OCc2nc(N)nc(Nc3ccc(C)cc3)n2)cc1 16858752 RZCGHXBEPJHGPE-OIQJVACTSA-N 462.510 2.776 0 40 JFAB O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)c1ccc2c(c1)CCC2 18013421 VJSZYBAJNRIHAT-UHFFFAOYSA-N 498.601 2.833 0 40 JFAB CCCCOc1ccc(C(=O)NCC(=O)OCC2=C(C(=O)OCC)[C@@H](c3ccco3)NC(=O)N2)cc1 18352169 ZQBSZGFHVOGFGM-JOCHJYFZSA-N 499.520 2.603 0 40 JFAB CC(C)NC(=O)NCc1ccc(C(=O)OCC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)cc1 19298781 GTOXIDLKWFSAKS-UHFFFAOYSA-N 487.578 2.646 0 40 JFAB COc1ccc(C)c(S(=O)(=O)N2CCC[C@H]2C(=O)NCCc2ccc(OC)c(OC)c2)c1 22229679 DELHHPCOAOKKEE-IBGZPJMESA-N 462.568 2.533 0 40 JFAB COc1ccc(N2C(=O)C[C@H](N3CCN(Cc4ccc(Br)s4)CC3)C2=O)cc1 22932173 VFDYUYKQJLPDBG-KRWDZBQOSA-N 464.385 2.969 0 40 JFAB COc1cc2ncn(CCC(=O)OCc3cc(=O)n4c(n3)sc3ccccc34)c(=O)c2cc1OC 24863935 LHQWQEDRYQMAJW-UHFFFAOYSA-N 492.513 2.770 0 40 JFAB CCn1c(SCC(=O)N2CCN(C)CC2)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C 25180766 KWOORDSBFGFXHU-FQEVSTJZSA-N 458.632 2.600 0 40 JFAB COc1ccc(S(=O)(=O)N[C@@H](C(=O)NCCc2cc(Cl)c3c(c2)OCCO3)C(C)C)cc1 32854725 QBOZTGMRFQTTKX-HXUWFJFHSA-N 482.986 2.782 0 40 JFAB O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)N[C@H]1CCCc2ccccc21 35421733 XRKUDRXTAXNYPJ-DEOSSOPVSA-N 453.608 2.675 0 40 JFAB CCn1nccc1CN(CCc1ccc(OC)c(OC)c1)S(=O)(=O)c1cnn(CC)c1C 36615337 GFMGGWUCAZKIEC-UHFFFAOYSA-N 461.588 2.879 0 40 JFAB CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@@]12C 38748888 WEGNFRKBIKYVLC-JFUMCINHSA-N 476.541 2.846 0 40 JFAB O=C(COC(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)cc1)NCCCc1ccccc1 39488900 BVIHWOLQQIDVRU-UHFFFAOYSA-N 458.580 2.696 0 40 JFAB Cc1cc(CSc2ncccc2C(=O)NCC[C@](O)(c2nccn2C)C(F)(F)F)no1 58010008 WWGAQXFUXLGKOP-SFHVURJKSA-N 455.462 2.974 0 40 JFAB COc1cc(NC(=O)Cn2nc3c4c5c(sc4ncn3c2=O)CCCC5)cc(OC)c1OC 64775364 WLRKZCIMTMXOOT-UHFFFAOYSA-N 469.523 2.649 0 40 JFAB COc1ccc(CN2C(=O)N[C@@H](CC(=O)Nc3nc4c(s3)CCCCC4)C2=O)cc1OC 96118287 LGMHHZUFRLQOAN-HNNXBMFYSA-N 458.540 2.878 0 40 JFAB O=C1[C@H]2NN=C(C(=O)C34C[C@H]5C[C@@H](CC(Br)(C5)C3)C4)[C@H]2C(=O)N1c1cccc(F)c1 100883815 AALUWDMKNUWDCE-JZGXMVEESA-N 474.330 2.946 0 40 JFAB CCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ccc(C(=O)O)cc3)n2C)cc1 143126723 UDJYYMGGMVDGHK-OAHLLOKOSA-N 497.577 2.890 0 40 JFAB COc1cccc(CN(C(=O)CN(c2ccccc2F)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)c1 223037149 OGSWFDIJEIXUGM-KRWDZBQOSA-N 493.601 2.932 0 40 JFAB CS(=O)(=O)N(CCCC(=O)NCc1ccccc1CN1CCCC1=O)c1ccc(F)c(F)c1 223608502 QQZGYERZEVSQAW-UHFFFAOYSA-N 479.549 2.950 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 223652631 GOSNMCDOCDWUPI-QGZVFWFLSA-N 466.003 2.968 0 40 JFAB COc1cccc(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1 223731637 LIWIBMBRAFUWCF-IBGZPJMESA-N 487.622 2.937 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC 224122415 NYLFNRXHFKKRCI-HXUWFJFHSA-N 489.594 2.515 0 40 JFAB C[C@H]1C[C@H](C)CN(c2cc(N3CCCCCC3)nc(NC(=S)NCCN3CCOCC3)n2)C1 225904703 QNDODKRXXJEXMG-PMACEKPBSA-N 475.707 2.958 0 40 JFAB CC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3[C@@H]3C=CC=NN32)cc1 253487220 GZBMHJWVHBUUCC-BURNTYAHSA-N 463.877 2.862 0 40 JFAB O=C(c1ccccc1OCCN1CCOCC1)N1CC[C@@]2(C1)CN(c1cccc(F)c1)C(=O)O2 257303360 SGWKOSFSXNZZMD-RUZDIDTESA-N 469.513 2.778 0 40 JFAB C[C@H](NC(=O)c1sccc1S(=O)(=O)N1CCC(O)CC1)c1ccc(NC(=O)C2CC2)cc1 621141617 RLLNFSBBYMBHMK-AWEZNQCLSA-N 477.608 2.733 0 40 JFAB CCC(=O)N1CCCN(C)CCCN(C(=O)CCCn2cncn2)Cc2cc(F)c(F)cc21 643581219 DUWBYINXMIWMBS-UHFFFAOYSA-N 462.545 2.834 0 40 JFAB Cc1nc(CN2CC[C@]3(CN(C(=O)CC4(O)CCC4)C[C@H]3c3cn(C(C)C)cn3)C2=O)cs1 1565548128 SLWHXKKMYYSHQF-YADARESESA-N 471.627 2.879 0 40 JFAB CN([C@H]1CC[C@@]2(CCO)C[C@H](c3ccccc3)C[C@](C)(O2)[C@@H]1O)S(=O)(=O)c1cccnc1 2037819040 STIZXVRMILIHPT-MENZVKOBSA-N 460.596 2.700 0 40 JFAB COc1c2c(cc3c1[C@@H](c1c(O)n(Cc4ccc(F)cc4)c(S)nc1=O)N(C)CC3)OCO2 1320193 PBMSVKFKXYPMSE-SFHVURJKSA-N 471.510 2.740 0 40 JFAB biogenic Cc1ccc2c(c1)n(S(=O)(=O)c1ccc(F)cc1)c(=O)n2S(=O)(=O)c1ccc(F)cc1 2485548 GFUBPVWXWZDMOT-UHFFFAOYSA-N 464.471 2.864 0 40 JFAB COc1ccc(-n2cnnc2SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 2616555 MQNBAXDAESQDFA-UHFFFAOYSA-N 473.580 2.791 0 40 JFAB O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1cc(Cl)ccc1N1CCOCC1 2643199 GHONPNCRXBJHKX-UHFFFAOYSA-N 494.013 2.769 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 3212895 ZASHADIMEYPYCO-UHFFFAOYSA-N 465.597 2.754 0 40 JFAB COCCN(C(=O)c1ccc(-c2cccs2)nc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 8749109 YBAYJQUBFRRGOT-UHFFFAOYSA-N 491.573 2.892 0 40 JFAB Cc1nc(S[C@H](C)c2nc3ccccc3c(=O)[nH]2)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1 8750800 VIFPUVUVUSQBBB-GFCCVEGCSA-N 452.540 2.544 0 40 JFAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3CC(=O)N(c4ccc(F)cc4)C3)cc2)n1 8782344 WRKFVKWDKINNBV-HNNXBMFYSA-N 469.498 2.717 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)ccc3O)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 8853843 CKWSLPZSVZOLTK-KEBMYNNESA-N 498.944 2.886 0 40 JFAB COc1cc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4ccc(Cl)cc4)c3n2)cc(OC)c1OC 9346533 UOKJKAJZLKCTNA-UHFFFAOYSA-N 455.858 2.554 0 40 JFAB CC(=O)c1cc2c(cc1NC(=O)c1cccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)c1)OCO2 9463404 NESNJPWDVWIDDE-KBPBESRZSA-N 460.508 2.668 0 40 JFAB CC(=O)c1ccc(NC(=O)Cn2cnc3c(nnn3-c3ccc(OC(F)(F)F)cc3)c2=O)cc1 9517805 SKMFJATYBZTHMP-UHFFFAOYSA-N 472.383 2.717 0 40 JFAB O=C(CCCn1c(=O)c2ccccc2n(CC(=O)c2ccc(F)cc2)c1=O)NCc1ccco1 9616318 VVNZTFGBZLQZRW-UHFFFAOYSA-N 463.465 2.875 0 40 JFAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)NCc3ccco3)c2)C1=O 9669721 UPZQIAHCWSPFFJ-XMMPIXPASA-N 496.545 2.554 0 40 JFAB COc1cccc(C(=O)NCC(=O)OCC(=O)Nc2ccc(C(=O)Nc3ccccc3OC)cc2)c1 9715812 FCBUJIPXZAMTIP-UHFFFAOYSA-N 491.500 2.868 0 40 JFAB O=C(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 9724047 DSMPZXNLSMSGDW-HXUWFJFHSA-N 473.561 2.786 0 40 JFAB COc1ccc(NC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2ccc(F)cc2C)cc1 9749673 NZTXRXNVUHWCKK-IBGZPJMESA-N 477.558 2.831 0 40 JFAB COc1ccc(C(=O)N[C@@H]2C(=O)Nc3c(c(C)nn3C)[C@H]2c2ccc(F)c(F)c2)cc1OC 9882926 MPYULWNPYAVFKD-UXHICEINSA-N 456.449 2.907 0 40 JFAB CCOc1ccc([C@H]2NC(=O)NC(CS(=O)(=O)c3ccc(Cl)cc3)=C2C(=O)OC)cc1 10273549 GPBDQNZTIHZNHU-LJQANCHMSA-N 464.927 2.994 0 40 JFAB COc1ccc(-c2cc(COC(=O)[C@@H]3C[C@H](O)CN3S(=O)(=O)c3ccc(C)c(C)c3)on2)cc1 10619827 PVFSLXRVLZNFHN-MBSDFSHPSA-N 486.546 2.834 0 40 JFAB CCN(C(=O)[C@@H](C)OC(=O)c1cc(-c2ccco2)nc2c1cnn2C(C)C)[C@H]1CCS(=O)(=O)C1 11047348 SETUZNBUJMYDEL-CVEARBPZSA-N 488.566 2.853 0 40 JFAB O=C1C[C@H](C(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c2ccccc2N1 12771172 JBGBVZUWWKAGGV-KRWDZBQOSA-N 467.469 2.664 0 40 JFAB COCCn1c(Cc2ccccc2)nnc1SCC(=O)N1CCN(C(=O)c2cccs2)CC1 13040841 HMIBDEHMYQIPLH-UHFFFAOYSA-N 485.635 2.654 0 40 JFAB CCC(C)(C)NC(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)CCC(=O)Nc1nccs1 13151114 YORQPMVHGKLONM-UHFFFAOYSA-N 460.556 2.924 0 40 JFAB CC(C)CCNC(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)CCC(=O)Nc1nccs1 13501933 GDPIBBHHVANUHG-UHFFFAOYSA-N 460.556 2.782 0 40 JFAB COC(=O)[C@H](NC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)OCc1ccccc1)[C@@H](C)O 16102066 JLDJTQOVMYHETR-VOQZNFBZSA-N 486.565 2.740 0 40 JFAB O=C(O[C@@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1)c1ccoc1 16158602 SDAMUEOWSKYMGL-OAQYLSRUSA-N 470.503 2.837 0 40 JFAB CC(C)CN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C(=O)OCCCn1c(=O)[nH]c2ccccc21 18967657 JWSDEMDWEOYNDX-AREMUKBSSA-N 476.533 2.898 0 40 JFAB COc1ccc(OC)c([C@@H](c2nnnn2C[C@H]2CCCO2)N2CCN(C3CCCC3)CC2)c1 19367030 LXSCLYNNJHAHHH-OFNKIYASSA-N 456.591 2.519 0 40 JFAB CNS(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc3nc(N4CCOCC4)sc3c2)c1 19604206 UNVJVKMYBAIODA-UHFFFAOYSA-N 466.972 2.947 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)N[C@]2(C(F)(F)F)N=C(c3ccccc3)N(C(C)C)C2=O)cc1 19939533 ISIUXBGFUVSKEJ-HXUWFJFHSA-N 482.484 2.879 0 40 JFAB Brc1cccc([C@@H]2N=C3NCN(CCN4CCOCC4)CN3c3nc4ccccc4n32)c1 20101444 CLONTIOIHKSBIK-OAQYLSRUSA-N 496.413 2.674 0 40 JFAB Cc1cc(C(=O)COC(=O)c2nc3nccc(C)n3n2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O 20852571 BFMFGHLGJYFISE-UHFFFAOYSA-N 499.531 2.678 0 40 JFAB O=C(NC[C@H]1CCCO1)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 33161470 WXSQAFPFXVQXPK-RTBURBONSA-N 471.579 2.635 0 40 JFAB CC(=O)OC[C@@H]1O[C@@H](Oc2cc(C(C)C)ccc2C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 34738101 XPSRJIDOWVLUTQ-ODTAKUCXSA-N 480.510 2.580 0 40 JFAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)c(O[C@@H](C)C(=O)OC)c(OC)c3)C2=O)o1 34846589 DRXIRCLPYJMCNN-LWHXSLQUSA-N 492.868 2.761 0 40 JFAB CC(C)OC(=O)[C@H](C)N[P@@](=O)(CO[C@@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1 36415491 LDEKQSIMHVQZJK-XRTHXLFNSA-N 476.474 2.973 0 40 JFAB biogenic,in-vitro COc1cc(-c2noc(Cn3c(=O)n(Cc4ccco4)c(=O)c4ccccc43)n2)cc(OC)c1OC 44166677 XUOODLYYKPJYQU-UHFFFAOYSA-N 490.472 2.929 0 40 JFAB CC[C@H](Cn1nc(-c2ccc(F)c(F)c2)ccc1=O)NC(=O)C[C@@H]1NC(=O)c2ccccc21 57730930 XGCWDGNNVDGJDJ-VFNWGFHPSA-N 452.461 2.958 0 40 JFAB Cn1cnnc1SCC(=O)Nc1ccc2nc(SCC(=O)NC[C@@H]3CCCO3)sc2c1 59489670 XGBPNJCBORYDGX-ZDUSSCGKSA-N 478.625 2.543 0 40 JFAB Cn1c(=O)[nH]c2ncc(-c3cccc(C(=O)NC[C@@H]4CN(Cc5ccccc5)CCO4)c3)cc21 95945778 ZCAAPDUELXBEIX-JOCHJYFZSA-N 457.534 2.559 0 40 JFAB COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)O)c(=O)cc1[C@H](NC(C)=O)CC2 98063913 VYYINZKSRFSOGR-YVEFUNNKSA-N 456.495 2.748 0 40 JFAB COc1ccc(NS(=O)(=O)c2cccc(NC(=O)C(=O)[C@H]3C(=O)Nc4ccccc43)c2)cc1 103242718 DQKNUDINAHVWCS-FQEVSTJZSA-N 465.487 2.740 0 40 JFAB COc1ccc(OC)c([C@@H](C)NC(=O)[C@@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c1 223276671 BYVSMDYKPXCWSG-HUUCEWRRSA-N 464.540 2.507 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NCC(C)C)cc1 224101841 HWDYJQFBPDJIKW-FQEVSTJZSA-N 459.612 2.805 0 40 JFAB Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)NCc2cccc(CN3CCOCC3)c2)CC1 224736570 XNKJNEKVJJSSJY-UHFFFAOYSA-N 485.650 2.685 0 40 JFAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)N(C)Cc1nc(-c2ccc(C)cc2)no1 225581200 CXRYTMGXWNYHRW-UHFFFAOYSA-N 472.567 2.895 0 40 JFAB Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)Nc2cccc(-c3nc(C)cc(=O)[nH]3)c2)c(C)c1 226069622 HSJNQSYNLPDLJD-UHFFFAOYSA-N 454.552 2.930 0 40 JFAB CC(C)CN1CC(=O)N2CC[C@@H](CC(=O)N3CCN(C)CC3)[C@@H](/C=C\COc3ccccc3C1)C2 253405103 RTTJMJBCRVOBIV-JQWXVRPUSA-N 482.669 2.722 0 40 JFAB Cc1cc2cc(CN(CCO)[C@@H](c3nnnn3C[C@H]3CCCO3)C(C)C)c(O)nc2cc1C 253500548 VUQFJRBEGQZEJL-IFMALSPDSA-N 454.575 2.914 0 40 JFAB COc1ccccc1Cc1ccc(C(=O)N2CCC[C@H](Cc3cc(C(N)=O)nc(C)n3)C2)cn1 257283870 PAFVHXCQNHHAQN-GOSISDBHSA-N 459.550 2.973 0 40 JFAB CC(=O)Nc1ccc(OCC(=O)NCC[C@@]23CCCC[C@@H]2c2c(O)nc(O)nc2O3)cc1C 257301301 RXWLGPQRSWIXQE-MWTRTKDXSA-N 456.499 2.529 0 40 JFAB COc1ccc([C@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)c(OC)c3)C2)cc1 260734230 GWZMQGGEAGNPPH-WMZOPIPTSA-N 462.568 2.991 0 40 JFAB O=C(Nc1cc2nc(O)[nH]c2cc1N1CCOCC1)c1cccc(I)c1 408528088 FDRULHLYZLVIRU-UHFFFAOYSA-N 464.263 2.962 0 40 JFAB COc1ccc(S(=O)(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1C(=O)N1CCC(C)CC1 408702404 FOIAVUCKPNRSOY-UHFFFAOYSA-N 495.623 2.764 0 40 JFAB COc1ccc(C(=O)N2CCC(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)CC2)cc1OC 409050842 BAQYYGBCJFSHSE-UHFFFAOYSA-N 495.576 2.629 0 40 JFAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3F)n2C)cc1 409357542 ITTVCPZHKIHIIF-UHFFFAOYSA-N 471.514 2.792 0 40 JFAB Cc1cc(C(=O)N2CCC3(CCCCOCCNC(=O)c4ccccc4OC3)CC2)nn1C 643571971 VIWTUPTVMLKNIY-UHFFFAOYSA-N 454.571 2.960 0 40 JFAB COc1ccc(CCN(Cc2ccco2)S(=O)(=O)c2ccc(-n3cnnn3)c(OC)c2)cc1OC 1325475 XZAHBEPNCWPZKG-UHFFFAOYSA-N 499.549 2.715 0 40 JFAB COc1ccc(CCNC(=O)Cn2cnc3c(cnn3-c3ccccc3Cl)c2=O)cc1OC 1330963 GLJHHRGETURDRT-UHFFFAOYSA-N 467.913 2.612 0 40 JFAB COc1ccccc1N1CCN(C(=O)[C@H]2CCCCN2S(=O)(=O)c2ccc(C)cc2)CC1 3179839 OVWSMPLFTFKMMA-JOCHJYFZSA-N 457.596 2.896 0 40 JFAB O=C(COC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(Cl)cc1)c1cccc(Cl)c1 8692609 SFDSGBWVDDDJEM-WBVHZDCISA-N 458.319 2.543 0 40 JFAB Cc1ccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)Nc4nccc(C)n4)cc3)n2)cc1 9129596 RKSCYSRHKRSQPI-UHFFFAOYSA-N 476.518 2.692 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCC(=O)Nc3ccc(Cl)cc3)C2)cc1 9303464 GFAIXJFYCRCFHM-MRXNPFEDSA-N 479.986 2.894 0 40 JFAB CCN(C[C@H]1COc2ccccc2O1)C(=O)CN1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 9388072 VIUWGQIJIPVZPQ-FQEVSTJZSA-N 481.549 2.754 0 40 JFAB Cc1c(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCCC2)c(=O)n(-c2ccccc2)n1C 9469230 ZPPGYJZAXCRPQW-UHFFFAOYSA-N 497.621 2.977 0 40 JFAB COc1ccc(-c2nnc(SCC(=O)N3CCN(C(C)=O)CC3)n2-c2ccccc2F)cc1 9580031 STVRONSAYHIKAI-UHFFFAOYSA-N 469.542 2.865 0 40 JFAB O=C(NCc1ccc2c(c1)OCO2)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1 9662713 NLTKXSQAIDFXMP-UHFFFAOYSA-N 479.558 2.856 0 40 JFAB COc1ccc(NC(=O)CCCn2c(=O)c3sccc3n(CC(=O)NC3CCCC3)c2=O)cc1 9938224 OMRUFIUZVWRRGI-UHFFFAOYSA-N 484.578 2.711 0 40 JFAB CCc1nc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2c(=O)n(C)c(=O)n(C)c2n1 11758074 JMXSZVXGXQESIY-UHFFFAOYSA-N 487.891 2.993 0 40 JFAB Cc1ccccc1NC(=O)CSc1nc(-c2cccs2)nc2c1c(=O)n(C)c(=O)n2C 11758297 UMLDBIOGKLQESN-UHFFFAOYSA-N 453.549 2.795 0 40 JFAB COc1ccc(S(=O)(=O)NC[C@@H](c2cccnc2)S(=O)(=O)c2cccs2)c(OC)c1 12027117 VDJFOEBEYODAIM-SFHVURJKSA-N 468.578 2.654 0 40 JFAB O=C(Nc1cccc(S(=O)(=O)NC2CC2)c1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 12428864 YESOMODZZJRPKG-IBGZPJMESA-N 483.999 2.573 0 40 JFAB O=C(Nc1ccccc1)C1CCN(CC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)CC1 12567187 TWJYTOQSMAOPMU-JOCHJYFZSA-N 455.580 2.557 0 40 JFAB C[C@H]1CCCC[C@H]1NC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 13113374 VJKAWLWXIBIDHC-UONOGXRCSA-N 464.451 2.512 0 40 JFAB CCOC(=O)C1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OCC)c(Cl)c3)C2)CC1 13567125 ZCTJQLGMQUVEFV-KRWDZBQOSA-N 487.018 2.941 0 40 JFAB C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)O 13591178 AXJVLUWRSBHWBD-MJGOQNOKSA-N 473.570 2.536 0 40 JFAB O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 14137181 MTLVMCBHEGBNCD-UHFFFAOYSA-N 454.552 2.774 0 40 JFAB CC(C)N1C[C@@H](OCc2ccc(F)cc2)CN(C(=O)c2ccccc2N2CCC(=O)NC2=O)CC1=O 14535912 SQPVLQUZRNTUOS-FQEVSTJZSA-N 496.539 2.550 0 40 JFAB CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1 15999051 VHIYIIXDRDRSKP-VKDGWMQASA-N 465.893 2.697 0 40 JFAB COc1ccc(Cl)cc1S(=O)(=O)N(C)CC(=O)N1CCN(c2cccc(C)c2C)CC1 16350034 JHYHLVGGGXXKCD-UHFFFAOYSA-N 466.003 2.935 0 40 JFAB CSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)n1 16742637 JUFSDFYSTKUOEP-TXEJJXNPSA-N 456.977 2.902 0 40 JFAB O=C(c1n[nH]c2ccccc12)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1 17908944 FEGSUSPQVNFWGU-UHFFFAOYSA-N 454.430 2.608 0 40 JFAB CCn1c(CSc2nnc(C(F)(F)F)n2C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 24175410 MNZFHOFZPRVIFO-UHFFFAOYSA-N 490.533 2.517 0 40 JFAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCc4sccc4[C@@H]3C3CC3)CC2)cc1 25052873 QRLCRFXIHIEHNI-DEOSSOPVSA-N 487.647 2.793 0 40 JFAB CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCn1cnc2sc3c(c2c1=O)CCCC3 26877598 DTFBIFIXENMQBQ-UHFFFAOYSA-N 486.619 2.567 0 40 JFAB C[C@@H](OC(=O)c1ccccc1SC[C@]1(C)NC(=O)NC1=O)C(=O)N(C)Cc1cccc(F)c1 28803000 LZEAUEORDXJXHZ-FATZIPQQSA-N 473.526 2.720 0 40 JFAB O=C(CN1CCN(C(=O)[C@H]2CCCN2C(=O)c2ccco2)CC1)Nc1ccc(OC(F)(F)F)cc1 32721434 OINLUUHQUBOLSL-GOSISDBHSA-N 494.470 2.566 0 40 JFAB CSCC[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1ccc(F)c(NC(C)=O)c1 32906636 CTZKNACHUQQGHM-KRWDZBQOSA-N 497.570 2.594 0 40 JFAB CCn1nc(C(=O)NCCN2C(=O)S/C(=C/c3ccc(OC)cc3)C2=O)c2ccccc2c1=O 33734241 XGXDWHVWSBHOLY-XMHGGMMESA-N 478.530 2.891 0 40 JFAB CCOC(=O)C1CCN(c2nc3ccccc3n3c(=O)n(CC(=O)Nc4ccccc4F)nc23)CC1 35425949 HIDUVPDDMHOHKZ-UHFFFAOYSA-N 492.511 2.602 0 40 JFAB C[C@@H](C(=O)N1CCc2ccccc21)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 36386984 XYGJNDTUZAIZHN-INIZCTEOSA-N 467.513 2.990 0 40 JFAB Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCC(O)CC3)cc2c1 57589804 GWUBDFZOYBQYID-HSZRJFAPSA-N 462.529 2.865 0 40 JFAB COC(=O)c1nn(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c(=O)c2noc(C)c12 58208996 BBHILAFLQNLJRN-UHFFFAOYSA-N 473.533 2.844 0 40 JFAB O=C(Cn1cnc2nc(N3CCC(C(=O)NC4CC4)CC3)sc2c1=O)Nc1ccc(Cl)cc1 65101307 VPTRURGWIQSWBU-UHFFFAOYSA-N 486.985 2.640 0 40 JFAB CS(=O)(=O)N1CCN(c2c(S(=O)(=O)c3cc(F)cc(F)c3)cnc3ccc(F)cc23)CC1 71775289 GCMGDPDLECCSFP-UHFFFAOYSA-N 485.509 2.567 0 40 JFAB O=C(COC(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)/N=c1\sccn1Cc1ccccc1Cl 104406219 OMPHEAZYSSPNFV-NFRDLQMXSA-N 487.965 2.563 0 40 JFAB CCOC(=O)C1=C(CN2CCC[C@@H](C(=O)OCC)C2)NC(=O)N[C@@H]1c1ccc(SC)cc1 106615613 GDXOKXWETWXHOQ-OXQOHEQNSA-N 461.584 2.855 0 40 JFAB COc1ccc(C(=O)N[C@@H](CO)c2nnc(SCC(=O)Nc3cccc(Cl)c3C)n2C)cc1 107882955 VZFVWXKSARCRTR-SFHVURJKSA-N 489.985 2.980 0 40 JFAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(CC(N)=O)cc2)C1 222609274 BWIKZSJRXOKUNP-MRXNPFEDSA-N 479.986 2.806 0 40 JFAB C[C@H](C(=O)NCc1ccccc1CN1CCCC1=O)N(c1ccc(F)c(F)c1)S(C)(=O)=O 222953653 QLEATIFVOOSBNY-OAHLLOKOSA-N 465.522 2.558 0 40 JFAB CCOc1ccc(-c2noc(CNC(=O)[C@@H](C)Oc3ccc(N(C)S(C)(=O)=O)cc3)n2)cc1 223637894 JWNYKZJRCZBGNG-OAHLLOKOSA-N 474.539 2.615 0 40 JFAB COc1ccc(N(CC(=O)NCCOc2ccccc2C(C)(C)C)S(C)(=O)=O)cc1OC 223679333 QYZHYTRVZQTALV-UHFFFAOYSA-N 464.584 2.963 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 223979057 QGPOCOAUXDFQPT-LJQANCHMSA-N 475.611 2.631 0 40 JFAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 225686344 YLWZNSTWEGXITM-LJQANCHMSA-N 492.617 2.628 0 40 JFAB COc1ccc(C)cc1N(CC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O 225687833 RJMWWNRMSXUKCB-FQEVSTJZSA-N 489.638 2.754 0 40 JFAB C[C@@H]1C[C@@H](C)CN(c2cc(N3CCCCC3)nc(NC(=S)NCCN3CCOCC3)n2)C1 225903500 MKCASGNJAVRCMU-RTBURBONSA-N 461.680 2.568 0 40 JFAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N(C)Cc2cc(OC)c(OC)c(OC)c2)cc1 226046534 UFIOECLZCQTRMJ-UHFFFAOYSA-N 480.583 2.780 0 40 JFAB CCOC(=O)C1=C(COC(=O)C23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)NC(=O)N[C@H]1C 245228187 JLCDHDVTNDALNE-VPKRNGSRSA-N 455.349 2.782 0 40 JFAB CNc1cc([C@]2(C)CCCN(C(=O)c3cccc(OCCN4CCOCC4)c3)C2)nc(C)n1 257203060 AONAARNRHQPARU-RUZDIDTESA-N 453.587 2.732 0 40 JFAB C[C@H](NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)c1ccccc1 408658842 JACQKLZWVDOYMU-WXPVWHAYSA-N 472.541 2.825 0 40 JFAB C[C@@]1(CO)CN(C(=O)c2ccc(Cl)cc2)C[C@@H]2CN(C(=O)Nc3ccc(F)cc3)CCN21 514290114 TXJKPGSFHZFEHL-REWPJTCUSA-N 460.937 2.904 0 40 JFAB biogenic,in-vitro COC(=O)c1cccc(CN2C[C@@H]3C[C@@H](O)CN3C3(C2)CN(Cc2cccc(Cl)c2)C3)c1 514290180 UZGCTYVIXFQYCH-XZOQPEGZSA-N 455.986 2.632 0 40 JFAB biogenic,in-vitro CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1cccc(C2CCNCC2)n1)C(=O)O 2037879776 PIOVCRAPAVOTAN-DQEYMECFSA-N 494.636 2.824 0 40 JFAB CCOc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)Nc2ncc(Cl)c(C)c2Cl)cc1 3298329 IIDWJZVLFFTRRO-UHFFFAOYSA-N 490.365 2.946 0 40 JFAB COc1cc2cc([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCCC3)c(=O)[nH]c2cc1OC 6239538 UQKYQUWLAYBIRY-JOCHJYFZSA-N 464.501 2.904 0 40 JFAB NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3ccco3)n2-c2ccccc2)cc1 8382985 XMBJGZRRIHBGHJ-UHFFFAOYSA-N 455.521 2.906 0 40 JFAB COC(=O)C1=C(N)Oc2cc(C)[nH]c(=O)c2[C@@]12C(=O)N(Cc1cccc(C)c1)c1ccccc12 9189958 JKXWNWVMOGJENU-AREMUKBSSA-N 457.486 2.560 0 40 JFAB CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1 9329610 VHIYIIXDRDRSKP-AZXNSQLWSA-N 465.893 2.697 0 40 JFAB O=C(c1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1)N1CCN(c2cccc(Cl)c2)CC1 9529898 MGOYCSASQSNWRI-WOJBJXKFSA-N 491.038 2.983 0 40 JFAB CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OCC(=O)Nc1ccccc1OCC 9761822 MTVQUDZWRAVWBR-UHFFFAOYSA-N 455.442 2.965 0 40 JFAB Cc1cccc2nc(CN3CCN(c4cnn(-c5ccccc5)c(=O)c4Cl)CC3)cc(=O)n12 9812344 IIDDKXVDMGQSFX-UHFFFAOYSA-N 462.941 2.524 0 40 JFAB COC(=O)C1=C(C(=O)c2ccc(Br)cc2)[C@@H](c2ccccc2OC)n2nnnc2N1 10231985 VGKYJIBEKATMCP-QGZVFWFLSA-N 470.283 2.769 0 40 JFAB O=C(OCC(=O)N1CCc2ccccc2C1)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1 11443019 DQEWAUVZRIOTIL-UHFFFAOYSA-N 460.527 2.742 0 40 JFAB COc1ccc(CCC(=O)OCC(=O)N2CCN(c3ccc(C(C)=O)cc3F)CC2)cc1OC 11868778 NAWXHCMWGDNCIO-UHFFFAOYSA-N 472.513 2.870 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)Cn1nnc(-c2ccsc2)n1 12586081 WDDZMLWJQFVPBI-UHFFFAOYSA-N 476.584 2.614 0 40 JFAB CCOc1ccc2[nH]c(=O)c(CN(CCO)[C@H](CC)c3nnnn3Cc3ccco3)cc2c1 13495980 BKYSAWYCHWDWEV-OAQYLSRUSA-N 452.515 2.500 0 40 JFAB O=C(CN(Cc1ccc(Cl)cc1)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NCc1ccco1 13503092 KWBROVSEKLVEAB-UHFFFAOYSA-N 493.944 2.696 0 40 JFAB CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Sc2nc(C(C)(C)C)nc3c2c(=O)n(C)c(=O)n3C)c1C 14092985 ZAICGHFBGLNIIX-CYBMUJFWSA-N 471.583 2.836 0 40 JFAB Cc1nn(CC(=O)Nc2ccc3c(c2)OCCCO3)c(C)c1S(=O)(=O)N1CCC(C)CC1 14157404 RCCCGCJEKAVBKN-UHFFFAOYSA-N 462.572 2.721 0 40 JFAB COc1ccc(C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cc1S(=O)(=O)NC1CC1 14228598 BDYHCQWIESEHAW-UHFFFAOYSA-N 493.607 2.563 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1)c1ccc(-c2ccccc2F)o1 15138691 RPLJQNHYZLLCSS-OAHLLOKOSA-N 478.523 2.803 0 40 JFAB COc1cccc([C@H](c2nnnn2Cc2ccccc2)N2CCN(C(=O)c3ccco3)CC2)c1OC 20141089 BLVCIVJGBWSMLM-HSZRJFAPSA-N 488.548 2.879 0 40 JFAB Cc1csc(=O)n1CC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1OC(C)C 22559362 SWSMSAFOFCRLIF-UHFFFAOYSA-N 453.586 2.819 0 40 JFAB O=C(CCNC(=O)c1ccc2ccccc2c1)Nc1ccc(NC(=O)CN2CCOCC2)cc1 23075903 KVUPFFKCUIBGHP-UHFFFAOYSA-N 460.534 2.869 0 40 JFAB CCCCN1C=N[C@H]2[C@@H]1C(OCC(=O)Nc1sccc1C(N)=O)=NC(=O)N2Cc1ccccc1 28616827 YIXVHSGUTDSSFR-UYAOXDASSA-N 482.566 2.675 0 40 JFAB COc1ccc(C(=O)N2CCN(C[C@@H]3CCCO3)CC2)cc1S(=O)(=O)N1CCCc2ccccc21 32987905 GXVPDNVETLSCNP-QFIPXVFZSA-N 499.633 2.774 0 40 JFAB CCOC(=O)/C=c1/s/c(=C/c2cccs2)c(=O)n1CC(=O)Nc1ccc(N(CC)CC)cc1 33480477 DRXVRDVPIORHIE-WOFUFUJRSA-N 485.631 2.629 0 40 JFAB COc1ccc([C@@H]2CCCN2CC(=O)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)c(OC)c1 35343777 RTIMGHDUUSTMFA-QHCPKHFHSA-N 484.572 2.763 0 40 JFAB COc1ccc(NC(=O)CN2CCC(C(=O)NCc3nc4ccccc4[nH]3)CC2)c(OC)c1 36709265 LBQMBWXLHWVNJM-UHFFFAOYSA-N 451.527 2.547 0 40 JFAB CS(=O)(=O)N1CC[C@H](C(=O)Nc2ccc(I)cc2)Oc2ccccc21 38834867 CJIMNWMTMPKGIP-MRXNPFEDSA-N 472.304 2.847 0 40 JFAB COc1ccccc1CN1CCN(C(=O)CCNC(=O)c2ccc(Br)cc2)CC1 89473682 GGNULPRVZCLEJG-UHFFFAOYSA-N 460.372 2.922 0 40 JFAB COc1cc2c(cc1OC)CN(C(=O)CC[C@@H]1NC(=O)N(CCc3ccccc3)C1=O)CC2 96116489 USJXPYRKBYRBOA-FQEVSTJZSA-N 451.523 2.532 0 40 JFAB biogenic Cc1ccc(/C=c2\s/c(=C/C(=O)C(C)(C)C)n(Cc3cc(=O)n4ccsc4n3)c2=O)s1 96838987 YPYZFVCEFLFIMI-WJEOPBEZSA-N 471.629 2.622 0 40 JFAB CCOc1ccc(-c2noc(CN3N=N[C@H]4C(=O)N(c5ccc(F)c(F)c5)C(=O)[C@@H]43)n2)cc1OC 101272634 NBGHOWHQUKVOQV-RTBURBONSA-N 484.419 2.916 0 40 JFAB Cc1n[nH]c(SCCNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc4ccccc4c3)C2)n1 222552824 AGJSCZKDAMNMBP-SFHVURJKSA-N 459.597 2.576 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 222937914 TUOQRNYIHPJGKV-LJQANCHMSA-N 466.003 2.968 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C 222970093 SNSZCYBZNOCRPD-IBGZPJMESA-N 492.617 2.609 0 40 JFAB O=C(NCCOc1ccc2ccccc2c1)c1ccc(CS(=O)(=O)N2CCOCC2)cc1 223629535 XJUGKSTUKGTXGA-UHFFFAOYSA-N 454.548 2.811 0 40 JFAB CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O 224087868 UXNKNZSJCVXQLE-HXUWFJFHSA-N 489.638 2.837 0 40 JFAB CC[C@H](Oc1ccccc1F)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224327866 AQNAEEYQFGHOMQ-FQEVSTJZSA-N 450.532 2.963 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc4c(c3)sc(=O)n4C)C2)cc1 225045633 FWKIDJHREOMIMN-CQSZACIVSA-N 461.565 2.648 0 40 JFAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 225240521 CKFGXLAESJFMJA-IBGZPJMESA-N 491.997 2.818 0 40 JFAB CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 225434551 CHIPLHYSRLAAOP-RBUKOAKNSA-N 477.602 2.966 0 40 JFAB O=C(CC1(COc2ccccc2)CCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CCOCC1 257238128 HJRSHEVEHKSCEL-UHFFFAOYSA-N 476.570 2.925 0 40 JFAB CNC(=O)[C@H](C)Oc1ccc(S(=O)(=O)Nc2ccc(I)cc2)cc1 408592973 LGGLJZCPRDFTJZ-NSHDSACASA-N 460.293 2.605 0 40 JFAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCCn3ccnc3)cc2)cc1 408595651 SLZKHRIMRGJMRZ-UHFFFAOYSA-N 458.540 2.668 0 40 JFAB COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C(N)=O)cc3)cc2)c1 408596702 XNRURJCGBHSNLP-UHFFFAOYSA-N 455.492 2.612 0 40 JFAB CC(=O)c1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1 408663911 PCABDKUGPRHINE-RCQCCBJZSA-N 486.524 2.789 0 40 JFAB O=C(Nc1cccc(Cn2nc3ccccn3c2=O)c1)[C@@H]1CCCN(C(=O)c2ccc3n[nH]cc3c2)C1 510816052 NKNFZJNUVWHBMZ-HXUWFJFHSA-N 495.543 2.912 0 40 JFAB Cc1cc(OC[C@@]2(O)COCCN(CC3(O)CCN(c4ccc(F)cc4)CC3)C2)ccc1F 585283593 SCAOQPPZCFNZLC-VWLOTQADSA-N 462.537 2.747 0 40 JFAB C[C@H]1CN(C2CCN(S(=O)(=O)c3cnc[nH]3)CC2)CCN1c1ncc(C(F)(F)F)cc1Cl 618255850 ANQMUTDOFLJYLS-ZDUSSCGKSA-N 492.955 2.841 0 40 JFAB O=C(COc1ccccc1F)N1CCO[C@@]2(CCCCc3ccccc3OCCNC2=O)C1 643556874 QLZJSNGYNBVDDX-VWLOTQADSA-N 456.514 2.724 0 40 JFAB CCc1noc(C)c1C(=O)N1CCCCNC(=O)c2cc(Cl)ccc2OC[C@H](C)NC(=O)C1 643559080 LBSXFJCBQWASHE-AWEZNQCLSA-N 476.961 2.748 0 40 JFAB COc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)NCc2ccc3c(c2)OCO3)cc1 3244155 SMXXMUNDXLQGSY-QFIPXVFZSA-N 480.542 2.856 0 40 JFAB CCCc1nc(SCC(=O)N2CCC(Cc3ccccc3)CC2)c2c(=O)n(C)c(=O)n(C)c2n1 6528335 AVSSLMKBZWUXBN-UHFFFAOYSA-N 481.622 2.553 0 40 JFAB CC(=O)NC1=NN(C(C)=O)[C@@]2(S1)C(=O)N(CCOc1ccccc1)c1ccc(Cl)cc12 8843760 NMHVGUWYYGYOLJ-NRFANRHFSA-N 458.927 2.921 0 40 JFAB CC[C@@H](NC(=O)[C@H](Cc1cc(=O)[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1)C(=O)O 8991241 OTGCNLMXRLINMR-MJGOQNOKSA-N 455.898 2.502 0 40 JFAB CN(Cc1ccccc1N1CCCCC1)C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1 9377943 GVAATHFKCJPPGW-UHFFFAOYSA-N 457.596 2.970 0 40 JFAB O=C(Cn1c(=O)c(=O)n(Cc2ccccc2)c2ccc(Cl)cc21)NC[C@H]1COc2ccccc2O1 9494306 CQSKHNVLYPRVFG-IBGZPJMESA-N 491.931 2.821 0 40 JFAB COc1ccc(CNC(=O)C(=O)NCC[C@H]2CCCCN2S(=O)(=O)c2ccc(F)c(C)c2)cc1 9748335 HJOGVDMOOSHILM-LJQANCHMSA-N 491.585 2.509 0 40 JFAB Cc1ccsc1CN(C)C(=O)CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21 9751601 CCDATBGDHMATBM-UHFFFAOYSA-N 463.581 2.798 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2cc(C3CC3)nc3c2cnn3C(C)C)CC1 9873661 GHTBUQFHVIVXMN-UHFFFAOYSA-N 472.571 2.641 0 40 JFAB COc1ccc(NC(SCC(=O)N2[C@H](C)CCC[C@H]2C)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9973649 XTADELWNYIYATN-HUUCEWRRSA-N 474.583 2.892 0 40 JFAB CCSc1nn(CC(=O)Nc2ccc3c(c2)OCO3)c(N)c1S(=O)(=O)c1ccccc1 10272657 FEVDUPHBEAPSSC-UHFFFAOYSA-N 460.537 2.778 0 40 JFAB CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)Nc1ccc2c(c1)NC(=O)[C@@H](C)O2 10834789 GMPHEWJPSJSWST-SZNDQCEHSA-N 489.550 2.509 0 40 JFAB O=C1C[C@H](C(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(nc(N3CCCCC3)[nH]c2=O)N1 12322740 JREYQDJJUHFBAJ-ZDUSSCGKSA-N 451.405 2.723 0 40 JFAB O=C(c1cncn1-c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 12558659 UOJRQHRRFDPEFX-UHFFFAOYSA-N 493.358 2.921 0 40 JFAB Cc1cc(C(=O)CSc2nnc(C[C@H]3CCS(=O)(=O)C3)n2C)c(C)n1Cc1ccco1 12567873 QSDJSDYAHBYXFK-MRXNPFEDSA-N 462.597 2.827 0 40 JFAB CC[C@@H](C)N(C(=O)COC(=O)c1ccccc1NC(=O)Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 12634888 MJGOWHLUOPBDSL-UYAOXDASSA-N 486.590 2.839 0 40 JFAB O=C(Nc1cccc(N2CCCC2=O)c1)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 12682649 JJEKXZPFSWRNLZ-UHFFFAOYSA-N 452.536 2.613 0 40 JFAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)CCNC(=O)c3ccsc3)CC2)c1C 12728582 CDMQXHUGWATMIT-UHFFFAOYSA-N 463.625 2.635 0 40 JFAB C[C@@H](Sc1nc(C(C)(C)C)nc2c1c(=O)n(C)c(=O)n2C)C(=O)N[C@H]1CCCc2ccccc21 12779557 YWSOEHTXMHYIBH-PBHICJAKSA-N 481.622 2.999 0 40 JFAB CN(C)[C@H](CNC(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)c1ccccc1Cl 12997110 YJIPXZNHLXYSCU-HXUWFJFHSA-N 475.014 2.920 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)Cn1cnc2ccccc2c1=O 13040018 WXYUPNXTFCHLOQ-UHFFFAOYSA-N 470.551 2.609 0 40 JFAB CCCCNS(=O)(=O)c1ccc2nc(S[C@@H](C)C(=O)Nc3ccc(C(N)=O)cc3)[nH]c2c1 13073832 QDLKMRCVCOZBHX-ZDUSSCGKSA-N 475.596 2.860 0 40 JFAB CC(C)CN(C(=O)CN(C)C(=O)Cc1cccc2ccccc12)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 13135168 IGBNNMFHUFHNCG-UHFFFAOYSA-N 493.608 2.618 0 40 JFAB CCC[C@H](C(=O)NC[C@@H]1CCCO1)N(C(=O)CNS(=O)(=O)c1ccc(F)cc1)c1ccccc1 13503132 LLCLHKYNIXGKCJ-RBBKRZOGSA-N 491.585 2.601 0 40 JFAB CN(C)[C@H](CNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)Cc1ccccc1 14244080 YFXZADRDCFRLHG-DEOSSOPVSA-N 469.651 2.865 0 40 JFAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 14248498 MRTFJIDQXTWWAC-QFIPXVFZSA-N 457.527 2.623 0 40 JFAB Cc1ccc(N(Cc2nnc(SCC(=O)Nc3ccccc3F)n2C)S(C)(=O)=O)cc1 15019651 DTZWDESMDPZJMB-UHFFFAOYSA-N 463.560 2.960 0 40 JFAB Cc1ccc(S(=O)(=O)N2C[C@H](O)C[C@H]2C(=O)O[C@@H](C)C(=O)Nc2ccccc2Cl)cc1C 16827078 GVIGZBHDOLOBFV-YRNRMSPPSA-N 480.970 2.651 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3ccccc3)CC2)NC(=O)N[C@H]1c1ccc(OC)cc1 18708491 MAOFLHGTKPZNPZ-QHCPKHFHSA-N 450.539 2.689 0 40 JFAB CC(C)(C)N1C(=O)[C@H]2[C@@H](C1=O)[C@H]([C@H](O)c1ccc(Cl)cc1)N[C@@]21C(=O)Nc2ccc(F)cc21 20572271 OHOFGOANDVJBSY-QRYDCHBUSA-N 471.916 2.732 0 40 JFAB CCOC(=O)c1ccc(N2C(=O)/C(=C\NCCCN3CCOCC3)c3ccccc3C2=O)cc1 23243082 GMTXMVVUDOSGQN-NKFKGCMQSA-N 463.534 2.703 0 40 JFAB Cc1ccc2c(CN3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)cc(=O)oc2c1C 25499319 QCOBGGCELQZVBO-UHFFFAOYSA-N 470.547 2.688 0 40 JFAB aggregator Cc1cccc(N2N=C(C(=O)N3CCC(NS(=O)(=O)c4cccs4)CC3)CCC2=O)c1 32865107 ZRLIIAGTUZKKML-UHFFFAOYSA-N 460.581 2.509 0 40 JFAB CN1CCN(S(=O)(=O)c2ccc(SCc3cc4c(cc3Br)OCO4)nc2)CC1 34872127 YENZZZFYAOVZRQ-UHFFFAOYSA-N 486.413 2.801 0 40 JFAB CCOC(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(Cl)cn3)C2)cc1 40149852 OTLAQQHOMCVOBD-OAHLLOKOSA-N 451.932 2.951 0 40 JFAB COc1cc(NC(=O)Cn2ncn3nc(-c4ccc(Br)cc4)cc3c2=O)cc(OC)c1 51316894 AQXWJIUOXOPPMR-UHFFFAOYSA-N 484.310 2.976 0 40 JFAB COc1ccccc1N1CCN(C(=O)Cn2cnc3c(cnn3-c3cc(Cl)ccc3C)c2=O)CC1 67207286 YLUIZJIRILAOKH-UHFFFAOYSA-N 492.967 2.901 0 40 JFAB COCc1cc(=O)c(O)c([C@@H](CC(=O)N2CCOCC2)c2cccc(OCc3ccccn3)c2)o1 96223122 KXCGPLJTBIIAIS-QFIPXVFZSA-N 480.517 2.847 0 40 JFAB Cc1nnc(SCC(=O)N2N=C3/C(=C\c4ccco4)CCC[C@H]3[C@H]2c2ccco2)n(N)c1=O 96481990 ODXVKEYEOKKENX-HXWOHKMSSA-N 466.523 2.762 0 40 JFAB O=C(c1nnn2c1CO[C@H](c1ccccc1)C2)N1CCN(C(=O)c2cccc3[nH]ccc23)CC1 97112601 OIRWZXGZUPSKCF-QFIPXVFZSA-N 456.506 2.629 0 40 JFAB Cc1ccccc1NC(=O)[C@H]1[C@@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3cnn(C)c3C)c(=O)n12 100860043 UIHMXPHIHFNKRK-FSVZJERUSA-N 499.596 2.675 0 40 JFAB COc1ccc(C(=O)NCCSc2nc(-c3ccccc3)n[nH]2)cc1S(=O)(=O)N1CCCC1 222904751 JIYCXDSTXORFOX-UHFFFAOYSA-N 487.607 2.787 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O 223123825 KUGLVVFCRGDQLA-IBGZPJMESA-N 496.029 2.976 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O 224858901 NBPZMUCDCGHXON-SFHVURJKSA-N 493.601 2.934 0 40 JFAB COc1ccc(CN(C)C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1OC 225540869 ICZQYQLSRDOQSK-QGZVFWFLSA-N 450.532 2.902 0 40 JFAB COc1ccc(-c2nnc(NC(=O)CN(c3cc(OC)ccc3OC)S(C)(=O)=O)s2)cc1 225560828 OZDIPDPHRKAPSJ-UHFFFAOYSA-N 478.552 2.636 0 40 JFAB COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)N3CC[C@H](C)[C@@H]4CCCC[C@H]43)=C2)cc1OC 230118938 JIXVCQKQWSIIOC-VDZJLULYSA-N 461.584 2.994 0 40 JFAB COC(=O)C1=C(C)N=c2sc(=Cc3ccccc3Cl)c(=O)n2[C@H]1c1ccc(C(=O)OC)cc1 254846397 UMBFZIIHIIOXSR-FQEVSTJZSA-N 482.945 2.848 0 40 JFAB CNC(=O)[C@]1(c2ccccn2)CCCN(C(=O)c2ccc(OCc3ccccn3)c(OC)c2)C1 257263006 LNYITWIMUJZFPY-AREMUKBSSA-N 460.534 2.984 0 40 JFAB COc1ccc(C(=O)N2CC[C@H](Oc3ccc(F)cc3)[C@@H](CC(=O)N3CCOCC3)C2)cc1 257284221 PBUHNNVPQIVREQ-CVDCTZTESA-N 456.514 2.993 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1 408594739 QOYBZHGKFWQQAY-INIZCTEOSA-N 476.551 2.838 0 40 JFAB Cc1ncsc1C(=O)N1CCO[C@@](COc2cccc(Cl)c2)(CC(=O)N2CCOCC2)C1 585285522 LCJWKRMQGZUZCQ-QFIPXVFZSA-N 479.986 2.644 0 40 JFAB COc1ccc(CCN2C[C@H](O)C(C)(C)COCCC[C@H]3CN(C4COC4)CC[C@H]3CC2=O)cc1 1534612005 DFVOATWEYOZWTQ-FXSPECFOSA-N 488.669 2.991 0 40 JFAB O[C@H]1CO[C@H](Cn2cc(-c3cccc(F)c3)nn2)[C@@H]1NCc1ccc(OC(F)(F)F)cc1 1549162868 XDVOVICLTWUUPP-XUVXKRRUSA-N 452.408 2.901 0 40 JFAB CC(C)(C)OC(=O)N1CC(N2CCN([C@@](C)(CO)c3ccc(Br)cc3)CC2)C1 1655001769 WSRQYEHEPGBXPB-NRFANRHFSA-N 454.409 2.894 0 40 JFAB Cc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1S(=O)(=O)N1CCOCC1 3227356 JQTRXVYUHUJXGC-UHFFFAOYSA-N 463.987 2.632 0 40 JFAB O=C(CCNS(=O)(=O)c1ccc2c(c1)OCCO2)Nc1cccc(-c2nnc3n2CCCCC3)c1 3407666 RIEHWPJZIIWDPP-UHFFFAOYSA-N 497.577 2.750 0 40 JFAB CCOC(=O)Cn1nnnc1CN(Cc1ccc(OC)cc1)Cc1cc2cc(C)ccc2[nH]c1=O 8582648 ZPYWYUUAQNQIBV-UHFFFAOYSA-N 476.537 2.597 0 40 JFAB COc1ccc(NC(C)=O)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccc(F)cc1 8749816 VXVJEZHYAFTZAW-QFIPXVFZSA-N 499.564 2.999 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)OCC(=O)N(C)C1CCCCC1)n2C 8826100 VZFCWTNQWFQOIE-UHFFFAOYSA-N 492.642 2.871 0 40 JFAB CC(=O)N[C@H](C)c1ccc(C(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCCCO4)C2=O)cc1 8880801 DSGUBBALAMVHLL-SGANQWHYSA-N 465.506 2.695 0 40 JFAB Cn1c(=O)c2c(nc(NC[C@@H](O)c3ccccc3)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O 8926160 DWQQZOPELXYTSK-QGZVFWFLSA-N 474.348 2.934 0 40 JFAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCC(Cc3ccccc3)CC1)n2CCOc1ccccc1 9014524 MTUACDZORIKONV-UHFFFAOYSA-N 459.550 2.961 0 40 JFAB CCOC(=O)c1ccc(NC(=O)[C@@H]2CCC(=O)N2[C@@H]2OC(=O)c3c2ccc(OC)c3OC)cc1 9034019 CHTOQOANMYKQMI-KSFYIVLOSA-N 468.462 2.679 0 40 JFAB biogenic CCOC(=O)C1=C(COC(=O)c2ccc3nccnc3c2)NC(=O)N[C@H]1c1ccc(OC)cc1 9267594 KUXUQRJQQMSFAH-NRFANRHFSA-N 462.462 2.667 0 40 JFAB O=C(CSc1nc2ncc(Cl)cc2[nH]1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 9335588 RCGIYBWAMIWMAT-IZZDOVSWSA-N 477.999 2.848 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(C(=O)N(c2ccc(F)cc2)[C@H]2C=CS(=O)(=O)C2)cc1 9415951 NOVZXIRCUTWQQP-IBGZPJMESA-N 466.556 2.814 0 40 JFAB CN(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)Cc1cnn(-c2ccccc2)c1 9455290 XVULMWMSXSYKDP-UHFFFAOYSA-N 453.568 2.727 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1ccc2ccccc2c1 9613186 VFFYMDWJISQMJB-UHFFFAOYSA-N 468.531 2.965 0 40 JFAB CCOc1ccc(Br)cc1C(=O)N1CCNC(=O)[C@H]1CC(=O)OCc1ccccc1 12137723 QVYVSXFUTFHOQS-GOSISDBHSA-N 475.339 2.922 0 40 JFAB COc1ccc(CCNC(=O)Cn2cnc3c(cnn3-c3cccc(Cl)c3)c2=O)cc1OC 12237732 BTQHAQCAYMWNKP-UHFFFAOYSA-N 467.913 2.612 0 40 JFAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(CCCO)C(=O)Cn2nnc(-c3ccc(C)o3)n2)cc1 12701927 KEGZAFLXZCVWFU-QHCPKHFHSA-N 480.569 2.561 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)[C@@H](NC(=O)C3CCCCC3)C(C)C)CC2)c1 12748741 DHIGECXONWDRAH-QFIPXVFZSA-N 463.644 2.857 0 40 JFAB CC(C)[C@@H](NC(=O)c1ccc(Br)cc1)C(=O)Nc1ccc(N2CCN(C)CC2)nc1 12766970 WTVSXZMCWHBPMN-HXUWFJFHSA-N 474.403 2.989 0 40 JFAB C[C@@H](C(=O)NC1CCCCCC1)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 12775126 MDAFXRATJBMAPI-INIZCTEOSA-N 472.449 2.983 0 40 JFAB C[C@H](OC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1)C(=O)N1CC(=O)Nc2ccccc21 12811663 QHZJGWGXTKROIV-HNNXBMFYSA-N 453.470 2.595 0 40 JFAB COC(=O)c1sc(NC(=O)CCSc2nnc(C(F)(F)F)n2C)c(C(=O)OC)c1C 12814297 XMFBNSDPKIAYAC-UHFFFAOYSA-N 466.463 2.898 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(CC(=O)c3c(C)[nH]c4ccccc34)CC2)cc1OC 12979562 LCAGUTBQQFPAOM-UHFFFAOYSA-N 457.552 2.683 0 40 JFAB COc1ccc(C[C@@H](NC(C)=O)C(=O)NC2CCN(C(=O)Nc3ccccc3F)CC2)c(OC)c1 13085366 PYHYKWJQNYBISB-JOCHJYFZSA-N 486.544 2.703 0 40 JFAB Cc1cc(C)c(CNC(=O)c2cccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)c2)c(=O)[nH]1 13121296 LFPPNNYCYLAEEL-UHFFFAOYSA-N 483.546 2.884 0 40 JFAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(C(N)=O)cc2)C1 13858219 OFQLZSYQMDFQMM-HNNXBMFYSA-N 465.959 2.877 0 40 JFAB C[C@]1(c2ccc(F)cc2)NC(=O)N(CN2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)C1=O 14084552 BGQJRRDDUIGPIQ-RUZDIDTESA-N 496.564 2.710 0 40 JFAB COc1ccc(C)cc1N1C[C@@H](C(=O)O[C@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)CC1=O 14239090 ADYZNLDRSQKQHX-WBVHZDCISA-N 453.495 2.885 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)NC3CCCCCC3)CC2)cc1 14248516 DAJUILDROUTZFR-QGZVFWFLSA-N 466.600 2.867 0 40 JFAB COCCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1 14410752 YPQCKPWWKBMHKJ-UHFFFAOYSA-N 467.547 2.897 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3C(=O)NC[C@H]3CCCO3)CC2)cc1 15638955 VEIOPLUFGBOPLW-HXUWFJFHSA-N 485.606 2.943 0 40 JFAB C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)Nc1ccc2ccccc2c1 15721836 XNTZVXIZBNJULD-NWVWQQAFSA-N 458.562 2.844 0 40 JFAB in-vitro Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@@H]3C(=O)NCc3ccc(F)cc3)CC2)cc1 15974970 GEIJFPZHUYVODD-HSZRJFAPSA-N 487.597 2.842 0 40 JFAB COc1ccc(-c2nnc(S)n2CC(=O)NC[C@@H](c2ccc(F)cc2)N2CCOCC2)cc1 18047162 YCWIMHRPXIUHPC-FQEVSTJZSA-N 471.558 2.571 0 40 JFAB COc1ccc(CN(C)CC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)c(OC)c1OC 20684103 NXTQYSWEUDLOQM-UHFFFAOYSA-N 456.948 2.840 0 40 JFAB CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1 21850026 WYFIRQOSZBWRDA-UHFFFAOYSA-N 455.902 2.852 0 40 JFAB C[C@@H]1CCc2c(sc(NC(=O)CN3CCN(CCO)CC3)c2C(=O)Nc2ccccc2F)C1 22635462 QGTTZLQQXHGNRG-MRXNPFEDSA-N 474.602 2.813 0 40 JFAB Cc1ccc(-n2c(S[C@H](C)C(=O)N(C)[C@H]3CCS(=O)(=O)C3)nc3ccccc3c2=O)cc1F 24713190 KQUXXTDDOJZZLZ-WBVHZDCISA-N 489.594 2.959 0 40 JFAB CCc1c(C(=O)N(C)Cc2ccc(C(=O)NCC(F)(F)F)cc2)cnn1-c1ccc(OC)nn1 24910489 MTVZQMZZSDVPOZ-UHFFFAOYSA-N 476.459 2.798 0 40 JFAB COc1cc(/C=C/C(=O)N2CCN(CC(=O)N3CCCC3)CC2)ccc1OCc1c(C)noc1C 25196299 NCTQUZLXHBOITM-VQHVLOKHSA-N 482.581 2.659 0 40 JFAB COc1ccc(CN2CCN(C(=O)CN(C)S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1OC 32722602 WNIZAIQNAHKXGI-UHFFFAOYSA-N 497.617 2.822 0 40 JFAB CCOC(=O)C1=C(COC(=O)c2ccccc2C(=O)N(C)C2CCCCC2)NC(=O)N[C@@H]1C 32957369 MGFYTNKZWLSWCX-OAHLLOKOSA-N 457.527 2.767 0 40 JFAB C[C@H]1C[C@H](C)CN(C(=O)CN2CCN(C(=O)c3nn(-c4ccccc4)c(=O)c4ccccc34)CC2)C1 35362483 OJVHTGLWQHUVPQ-SFTDATJTSA-N 487.604 2.648 0 40 JFAB COc1ccccc1[C@H](C)NC(=O)COC(=O)CN1C(=O)N[C@@]2(C[C@H](C)CC(C)(C)C2)C1=O 36384419 TUGGZNKVVQLXFH-JRLRZGBRSA-N 459.543 2.552 0 40 JFAB O=C(Cn1nc2ccc(C(=O)NCc3ccccc3)cn2c1=O)Nc1ccc(Br)cc1 48986094 XVBQANIXLNUWTR-UHFFFAOYSA-N 480.322 2.827 0 40 JFAB CCOC(=O)CNC(=O)C1CCN(c2nc3c(-c4ccccc4F)csc3c(=O)[nH]2)CC1 49421089 SMJBYNRWWWGHCU-UHFFFAOYSA-N 458.515 2.686 0 40 JFAB CC[C@@H](CCNC(=O)CCCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C)N1CCCC1=O 58268031 BOMIPFARVOQHLI-AVRWGWEMSA-N 454.571 2.673 0 40 JFAB CC(=O)c1ccc(N2CCN(c3ncc(S(=O)(=O)c4ccc(C)cc4)c(N)n3)CC2)cc1 71771779 YJULUJWCGKSYPC-UHFFFAOYSA-N 451.552 2.729 0 40 JFAB COc1ccc(NC(=O)CN2N=C(c3nc(-c4ccc5c(c4)OCO5)no3)CCC2=O)cc1F 72329694 SNQFVWNXUOBTKE-UHFFFAOYSA-N 467.413 2.578 0 40 JFAB COc1ccc(NC(=O)[C@H](CCSC)NC(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1 136540117 PUAWZRLEUFTSBR-QKLQHJQFSA-N 470.595 2.746 0 40 JFAB COc1ccc(S(=O)(=O)NCCOc2ccc(F)cc2)cc1I 223983693 GCTSAELTKWYDPS-UHFFFAOYSA-N 451.257 2.796 0 40 JFAB CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 224063987 PXSBYKVQBIBWLX-HXUWFJFHSA-N 459.612 2.665 0 40 JFAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)NCc1nc(-c2ccc(C)cc2)no1 224819898 GTOOMPSAXVCYLG-UHFFFAOYSA-N 458.540 2.553 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 224841906 XXIMQENHQOXWQO-INIZCTEOSA-N 491.997 2.818 0 40 JFAB COc1ccc(N(CCCC(=O)NCCc2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1 224856864 ATHHUDNOEFTPCJ-UHFFFAOYSA-N 450.557 2.618 0 40 JFAB CCn1c(=O)sc2cc(NC(=O)CN(c3ccc(OC)c(OC)c3)S(C)(=O)=O)ccc21 225083753 CXEZSIZWDLIZCI-UHFFFAOYSA-N 465.553 2.505 0 40 JFAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 225179796 RSMBJUVSLNIYMP-GOSISDBHSA-N 493.601 2.934 0 40 JFAB COCCCNC(=O)c1ccccc1NC(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O 225577809 VFMRIDCGIBILTP-UHFFFAOYSA-N 477.583 2.646 0 40 JFAB O=C1CN(CCc2ccccc2F)[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1 247361139 ZOXROMNIUXQQPR-MOPGFXCFSA-N 467.360 2.645 0 40 JFAB O=C(NC1CCCC1)C1=NO[C@@]2(C1)CN(c1ncc(F)cn1)CC[C@H]2NCc1ccccc1 306133722 MTVCURWSBRMNDX-QPPBQGQZSA-N 452.534 2.558 0 40 JFAB Cc1c(Br)ccc(NC(=O)COC(=O)[C@@H](C)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1C 408668109 UUVVWZWNBMDLOR-AFGWGNBWSA-N 477.355 2.967 0 40 JFAB CCS(=O)(=O)N(CC(=O)Nc1ccc(I)cc1)c1ccc2c(c1)OCO2 408706394 LFJNRTHJQYCGTB-UHFFFAOYSA-N 488.303 2.815 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(C)c3C)c(=O)n2[C@H]1c1ccc(OC)cc1 408857457 GVJGODLNGSTCDF-IMEWXKHHSA-N 465.575 2.762 0 40 JFAB CCN(CC)CCCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(Cl)c(Cl)c1 575424817 OAFSWIKXGMHTOO-AWEZNQCLSA-N 457.445 2.903 0 40 JFAB CNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12 604418980 CAHSEJDURVNKOV-JYFHCDHNSA-N 480.524 2.501 0 40 JFAB biogenic COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C(=O)O)cc3)C2=O)cc(Br)c1OC 1146885 BEXQFVWHWXZZTN-QPEQYQDCSA-N 475.251 2.831 0 40 JFAB COCCN/C(Nc1ccccc1)=C1\C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O 8777865 DXNBPPPWMHTSHG-MSUUIHNZSA-N 459.300 2.592 0 40 JFAB Cc1ccc(C2=NN(C(=O)Cn3cc(S(=O)(=O)N4CCCC4)ccc3=O)[C@H](c3ccco3)C2)cc1 8896616 FNIJQVFYOMOHRC-QFIPXVFZSA-N 494.573 2.912 0 40 JFAB Cc1sc2nc(SCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)n(-c3ccccc3)c(=O)c2c1C 9003937 AXULSLBGMSWPTC-INIZCTEOSA-N 477.633 2.802 0 40 JFAB CN(C)S(=O)(=O)c1cccc(NC(=O)CNc2ccccc2C(=O)NCc2ccco2)c1 9127419 JDWFZLBNHUADNS-UHFFFAOYSA-N 456.524 2.511 0 40 JFAB Cc1cccn2c(=O)c3c(nc12)N1CCCCC[C@H]1[C@]1(C3)C(=O)NC(=O)N(CCc2ccccc2)C1=O 9232876 WMHVKQLNUFTBJG-RBTNQOKQSA-N 499.571 2.616 0 40 JFAB Cn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1cccc(C(=O)O)c1 9305240 SUTNQSOYVUFBAA-UHFFFAOYSA-N 459.915 2.828 0 40 JFAB O=C(COC(=O)c1cccc(OC(F)F)c1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 9439940 WTJRPDVVNOTYSK-UHFFFAOYSA-N 454.451 2.868 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)NCCCN(C)c3ccccc3)c2c1 9469708 LTVQMWACABCCOR-UHFFFAOYSA-N 470.595 2.815 0 40 JFAB Cc1cc(=O)c(C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)nn1-c1ccccc1 9477397 HBEZVGXFUIPWPV-UHFFFAOYSA-N 460.490 2.761 0 40 JFAB COc1cccc(-c2nc(SCC(=O)Nc3ccccc3C)c3c(=O)n(C)c(=O)n(C)c3n2)c1 9517564 WOCZYLMUIQCLNY-UHFFFAOYSA-N 477.546 2.742 0 40 JFAB C[C@@H]1CN(C(=S)NCc2ccc3c(c2)OCO3)CCN1C(=S)NCc1ccc2c(c1)OCO2 9630421 GYLXIJBCEWGQPE-OAHLLOKOSA-N 486.619 2.599 0 40 JFAB CCOc1ccccc1NC(=O)Cn1c(=O)n(Cc2ccc(OC)cc2)c(=O)c2cccnc21 9830955 IPUOWHWAHWWTCB-UHFFFAOYSA-N 460.490 2.653 0 40 JFAB COc1ccc(C(=O)NCC(=O)Nc2nc(-c3ccc(NS(C)(=O)=O)cc3)cs2)cc1OC 12552458 POKFITRPKJEORG-UHFFFAOYSA-N 490.563 2.567 0 40 JFAB CCc1ccc(Cl)c(CC)c1NC(=O)C1CCN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)CC1 12876513 UXLMAFFSPAXQDG-UHFFFAOYSA-N 481.018 2.942 0 40 JFAB COc1cccc(NC(=O)N2CCC(NC(=O)[C@H](Cc3ccc(OC)c(OC)c3)NC(C)=O)CC2)c1 13085431 QCMNHVAMRXGGQG-QFIPXVFZSA-N 498.580 2.572 0 40 JFAB CC[C@@H]1Oc2ccccc2C(=O)N(CC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)C1=O 13592441 IXEHGKJMECOWIP-NRFANRHFSA-N 470.547 2.884 0 40 JFAB CCN1CCC[C@@H]1CNC(=O)CCCCCNC(=O)c1cn(CC)c2cc3c(cc2c1=O)OCO3 13625059 QBOYPXAVCAUWNP-GOSISDBHSA-N 484.597 2.641 0 40 JFAB CN(CC(=O)Nc1ccccc1Cl)C(=O)CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O 14184249 NXDJULQCATVBGX-QHCPKHFHSA-N 454.914 2.521 0 40 JFAB CCOC(=O)c1cc(NC(=O)c2ccc(=O)n(CCOc3ccccc3)n2)cc(C(=O)OCC)c1 16925904 XAOMEVDPDYDTBE-UHFFFAOYSA-N 479.489 2.928 0 40 JFAB CC(C)NC(=O)Cc1ccc(-n2c(=O)c3ccccc3n(CC(=O)NCc3ccccc3)c2=O)cc1 17113426 LZBDNVGIDGCMBC-UHFFFAOYSA-N 484.556 2.536 0 40 JFAB CCOC(=O)[C@@H]1CCCN(C(=O)NCCCCCCNC(=O)N2CCC[C@@H](C(=O)OCC)C2)C1 19075036 ZLYPFDNHZCTKAM-WOJBJXKFSA-N 482.622 2.516 0 40 JFAB COc1ccc(CN(C)C(=O)C2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)cc1OC 19078097 YIRSDRQHLGUCFE-UHFFFAOYSA-N 490.607 2.768 0 40 JFAB CN(Cc1ccc(/C=C/C(=O)Nc2ccc(I)cc2)o1)S(C)(=O)=O 20449911 OJGFBTCGFSYFQJ-MDZDMXLPSA-N 460.293 2.928 0 40 JFAB Cc1nc2sc([C@@H](c3cccc(Br)c3)N3CCC(C(N)=O)CC3)c(O)n2n1 22627530 BBNDSXGWNVPPOE-CQSZACIVSA-N 450.362 2.854 0 40 JFAB COc1ccccc1[C@@H](CNC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCCC1 22679542 VSTZHCQYFLJGQQ-GHTZIAJQSA-N 465.550 2.773 0 40 JFAB O=c1ccc(C(F)(F)F)cn1CN1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 25665765 JAQKTSGNTLHAPT-UHFFFAOYSA-N 455.502 2.710 0 40 JFAB COc1cc(OC)cc([C@H](NC(=O)[C@H]2CC(=O)N(c3ccccc3F)C2)c2nccn2C)c1 29130828 ZABUGCUMXRFYLA-AOMKIAJQSA-N 452.486 2.835 0 40 JFAB COc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1 32125093 BDUNHOILHMXQPP-UHFFFAOYSA-N 483.015 2.557 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCc3cc(Cl)c4c(c3)OCCO4)C2)cc1 32854765 WFFQLGZDURDRHX-KRWDZBQOSA-N 494.997 2.879 0 40 JFAB CCOc1ccc(NC(=O)CN(C)C(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)cc1OCC 32966711 RVJZNXDQDGAFMF-OAHLLOKOSA-N 453.495 2.566 0 40 JFAB Cn1cc(C(=O)NCc2ccccc2F)c(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)n1 33310029 JDOWUNYNAOKJDG-UHFFFAOYSA-N 491.976 2.654 0 40 JFAB Cc1ccc(C2=NN(C(=O)COC(=O)CN3C(=O)[C@H]4CCCC[C@H]4C3=O)[C@H](c3ccco3)C2)cc1 34886063 AZNIVSYYCAJSMT-ZVDOUQERSA-N 477.517 2.984 0 40 JFAB O=C(N[C@H](c1ccccc1)c1nnn[nH]1)c1cccc(S(=O)(=O)N2CCc3sccc3C2)c1 40158567 PFYOHNRDZUEVSA-HXUWFJFHSA-N 480.575 2.528 0 40 JFAB C[C@H]1CN(C(=O)C2CCN(C(=O)CC3CCN(C(=O)OC(C)(C)C)CC3)CC2)C[C@H](C)O1 62581749 ZCNVTEAMCQCMDY-ROUUACIJSA-N 451.608 2.898 0 40 JFAB Cn1c(=O)c2c(nc(SCC(=O)Nc3ccccc3)n2C/C=C/c2ccccc2)n(C)c1=O 65501891 XZXMOQKCMAFGNA-FMIVXFBMSA-N 461.547 2.878 0 40 JFAB CCOc1ccccc1C(=O)N1CCN(C(=O)c2nnn3c2CO[C@@H](c2ccccc2)C3)CC1 97161249 QXJBRDCGTFQKRC-JOCHJYFZSA-N 461.522 2.547 0 40 JFAB CCCn1/c(=N/C(=O)CCS(=O)(=O)c2ccccc2)sc2cc(S(C)(=O)=O)ccc21 101061428 DLWLJWDZDJFFJA-MRCUWXFGSA-N 466.606 2.808 0 40 JFAB COC(=O)[C@H]1C[C@H](OC(C)=O)[C@@]2(O)[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C 123310034 ISPHXQUMAWDLMY-VWAYROTFSA-N 464.555 2.586 0 40 JFAB CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 222890123 OXGLRBBIJAHYPI-MRXNPFEDSA-N 485.528 2.677 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O 222935812 DPJGVVCMMMXPFC-LJQANCHMSA-N 496.427 2.769 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 223390527 KLCVOZFNNXSRBT-HXUWFJFHSA-N 496.029 2.976 0 40 JFAB CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 223483058 YKDLJSREVIKSGG-IBGZPJMESA-N 475.611 2.795 0 40 JFAB COc1ccc(N(CC(=O)NCCOc2cccc3ccccc23)S(C)(=O)=O)c(OC)c1 223518809 LLESWAOBAZYUMI-UHFFFAOYSA-N 458.536 2.818 0 40 JFAB CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223549763 GZGPNPGDGJWSPY-ILWGZMRPSA-N 453.583 2.704 0 40 JFAB COc1ccc(N(CC(=O)NCCOc2ccccc2C(C)C)S(C)(=O)=O)cc1OC 223757182 NVEQTZCGYJTHKA-UHFFFAOYSA-N 450.557 2.788 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 224022297 XWLYUJJMZZPFTL-INIZCTEOSA-N 482.002 2.668 0 40 JFAB CS(=O)(=O)N(CC(=O)NCc1cccc(CN2CCOCC2)c1)c1cc(Cl)cc(Cl)c1 224714841 YSFFUDQCYQRLOS-UHFFFAOYSA-N 486.421 2.908 0 40 JFAB COc1cccc(C(=O)N2CC[C@H](Oc3ccc(F)cc3)[C@@H](CC(=O)N3CCOCC3)C2)c1 257203446 AQCJRVCDKVCBLK-CVDCTZTESA-N 456.514 2.993 0 40 JFAB O=C(COC(=O)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)Nc1cc(C(F)(F)F)ccc1Cl 408651517 BEFFFZCHZXJQOJ-QEWLZKHVSA-N 456.804 2.648 0 40 JFAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2ccc(Cl)cc2C)S(C)(=O)=O)c1 409270694 HDUMVPSRLJYJDP-UHFFFAOYSA-N 468.915 2.626 0 40 JFAB COc1cc(CN2CC[C@H](O)[C@@](O)(COc3cc(C)cc(C)c3)C2)ccc1OCCn1ccnc1 585286684 HPEKLJFCHFGRDP-SVBPBHIXSA-N 481.593 2.964 0 40 JFAB O=C(NCc1noc([C@@H]2CCC(=O)N2Cc2ccc(OC(F)(F)F)cc2)n1)c1cnccn1 1775964191 VZUQCCCATBSVOQ-HNNXBMFYSA-N 462.388 2.552 0 40 JFAB biogenic,in-vitro CCOC(=O)Cn1nnnc1CN(Cc1ccccc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 926652 DFGUVQHDMWSGHA-UHFFFAOYSA-N 460.538 2.897 0 40 JFAB O=C(NC1=NCCS1)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl 3427396 BEJAMTSKZDLASL-UHFFFAOYSA-N 465.000 2.684 0 40 JFAB CC[C@@]1(C)NC(=O)N(NC(=O)CSc2nnc(COc3ccccc3C)n2-c2ccccc2)C1=O 8721246 CUSFGCLFLXZOQA-XMMPIXPASA-N 494.577 2.999 0 40 JFAB CCn1c(SCC(=O)N2c3ccccc3NC(=O)C[C@H]2C)nc2cc(S(N)(=O)=O)ccc21 8893938 NQHSJCWRTWAYIM-CYBMUJFWSA-N 473.580 2.560 0 40 JFAB Cc1ccc(-c2nnc(-c3ccc(C(=O)O[C@H](C)C(=O)N[C@@H]4CCS(=O)(=O)C4)cc3)o2)cc1 9051106 UABUFBQNNXZHNZ-DNVCBOLYSA-N 469.519 2.561 0 40 JFAB O=C(Nc1ccccc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1NC[C@H]1CCCO1 9209298 TYLRJPZSNOQVTG-GOSISDBHSA-N 460.556 2.942 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)Nc3ccccc3N3CCN(C)CC3)c2c1 9223291 NZJVDVHLGJAIDH-UHFFFAOYSA-N 497.621 2.563 0 40 JFAB Cn1nnnc1SCC(=O)Nc1ccc(C(=O)Nc2nc(-c3ccccn3)cs2)cc1 9223799 GFJBPNURQHSXSH-UHFFFAOYSA-N 452.525 2.712 0 40 JFAB CC(C)n1ncc2cc(NC(=O)CCn3c(=O)oc4cc(S(=O)(=O)N5CCCC5)ccc43)cnc21 9417602 FCWRSZYHOAWGJM-UHFFFAOYSA-N 498.565 2.733 0 40 JFAB CCOc1ccc(-n2c(-c3ccccc3)cn3c4c(=O)n(CCOC)c(=O)n(C)c4nc23)cc1 9713344 YDAKQBUSJXLPSO-UHFFFAOYSA-N 459.506 2.851 0 40 JFAB O=C([C@H]1COc2ccc(Cl)cc2C1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9727002 IFJYUHBEVALMMT-QGZVFWFLSA-N 492.981 2.586 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)NCCc2ccccc2)c1 9749356 VWVHUPLAPZNLPA-QFIPXVFZSA-N 471.623 2.712 0 40 JFAB COc1ccccc1NC(=O)CSc1nnc(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)n1C 10041352 RQPMXZDVFLFNEK-ZRDIBKRKSA-N 497.577 2.901 0 40 JFAB COc1ccc(OC)c([C@H]2CCCN2C(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCO4)C2=O)c1 10216660 WIVKGIXQRMJMOQ-CJAUYULYSA-N 481.505 2.563 0 40 JFAB COC(=O)C1=C(CS(=O)(=O)c2ccc(OC)cc2)NC(=O)N[C@H]1c1cccc(Cl)c1 10273035 AMAFEMLMLDQDKG-SFHVURJKSA-N 450.900 2.604 0 40 JFAB CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)N1CCN(c2ccccc2)CC1 10554033 HKFCHCNFAUGEHC-QHCPKHFHSA-N 453.539 2.829 0 40 JFAB Cc1ccc(-n2nnc3c(N4CCN(C(=O)COc5cccc6c5OC(C)(C)C6)CC4)ncnc32)cc1 12310242 LMAHFWDUYYYABT-UHFFFAOYSA-N 499.575 2.960 0 40 JFAB Cc1ccc(NC(=O)CN2C(=O)CCOc3ccccc32)cc1S(=O)(=O)N1CCCCC1 12786301 QWFMSMOWKAMGTA-UHFFFAOYSA-N 457.552 2.924 0 40 JFAB Cn1c(=O)[nH]c(=O)c2c1nc(SCc1ccccc1)n2C[C@H](O)COc1ccc(Cl)cc1 12951029 BEHVGLOOQSGRTE-INIZCTEOSA-N 472.954 2.809 0 40 JFAB O=C(c1ccc(Cn2nnc3ccccc32)cc1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 13120662 AQMUTDCEOKJVHZ-UHFFFAOYSA-N 479.537 2.765 0 40 JFAB CC[C@@H](C(=O)NCc1ccco1)N(Cc1ccc(F)cc1)C(=O)CNS(=O)(=O)c1ccccc1 13503352 WMYZUDBIYHBHPW-QFIPXVFZSA-N 487.553 2.821 0 40 JFAB COc1ccccc1-n1nnnc1SCC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCO2 14129239 SXNUMWCENYLXGE-INIZCTEOSA-N 453.524 2.898 0 40 JFAB COc1ccccc1[C@H](CNC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)N(C)C 14227537 HRVYOQVNGOOBOS-NRFANRHFSA-N 463.575 2.654 0 40 JFAB Cc1cc(=O)c(C(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2O)nn1-c1ccccc1Cl 14246424 IVILXZQSJVKEPY-UHFFFAOYSA-N 488.953 2.937 0 40 JFAB O=C(COc1ccc(Cl)cc1)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccccc1 17191293 LONYNZJVOBNLKG-UHFFFAOYSA-N 450.944 2.759 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccccc3-n3ccnc3)C2)cc1 20112754 YMDMCIVAVIUTTQ-IBGZPJMESA-N 454.552 2.598 0 40 JFAB CCc1ccc(NC(=O)Cn2c(=O)n(CCC(=O)NCc3ccco3)c(=O)c3ccccc32)cc1 20152725 ALQICBUZOFMLCO-UHFFFAOYSA-N 474.517 2.664 0 40 JFAB COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CN1CCN(Cc2ccc3c(c2)COC3)CC1 20391053 KJUUIDLFAVATKO-UHFFFAOYSA-N 478.549 2.750 0 40 JFAB C[C@@]1(CCc2ccccc2)NC(=O)N(CN2CCN(CC(=O)Nc3ccccc3Cl)CC2)C1=O 22912935 LSASOTLKPVTZGB-VWLOTQADSA-N 484.000 2.797 0 40 JFAB NC(=O)N1CCC(C(=O)NCCN2C(=O)S/C(=C\c3ccc(Cl)cc3Cl)C2=O)CC1 24979644 MEICMPQAYSVKPI-DHDCSXOGSA-N 471.366 2.937 0 40 JFAB CSc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCCC2)cc1C(=O)N1CCOCC1 26117503 DCXFHDVOKXHYGE-UHFFFAOYSA-N 489.619 2.918 0 40 JFAB O=C(N[C@H](C(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1)c1ccccc1)c1ccccc1 32850721 NBBXDPJBJSKCBO-DEOSSOPVSA-N 477.586 2.832 0 40 JFAB CCc1ccccc1NC(=O)CN1CCN(C(=O)CN(C)Cc2cnn(-c3ccccc3)c2)CC1 35361573 WHZVWNBVMACXJQ-UHFFFAOYSA-N 474.609 2.649 0 40 JFAB Cc1cccc(NC(=O)[C@H]2CCCN(C(=O)c3ccc4c(c3)C[C@H](C)N4S(C)(=O)=O)C2)n1 40146997 MFGJMFZTRGUBCE-WMZOPIPTSA-N 456.568 2.592 0 40 JFAB Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N1CCN(C(=O)c2ccc(C(N)=O)s2)CC1 58244667 YPCPSRJHCBBWBW-UHFFFAOYSA-N 463.625 2.908 0 40 JFAB O=C(Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2sccc21)N1CCN(c2ccccc2F)CC1 67694751 ZVEYBKVBPDNLIK-UHFFFAOYSA-N 496.539 2.900 0 40 JFAB COc1ccc(S(=O)(=O)c2cnc(N3CCN(C(=O)OC(C)(C)C)CC3)nc2N)cc1Cl 71771596 OTCHSZQCNLCHEL-UHFFFAOYSA-N 483.978 2.611 0 40 JFAB O=C(Nc1ccc(-n2cncn2)cc1)c1cccc(NS(=O)(=O)c2ccc3[nH]nnc3c2)c1 72318854 KXDXLOYMPLQSCP-UHFFFAOYSA-N 460.479 2.592 0 40 JFAB CCN1CCc2c([nH]c3ccccc23)[C@@H]1c1c(O)[nH]c(=O)n(-c2cc(OC)ccc2OC)c1=O 97514690 CGVHUDHOFJWBOS-QFIPXVFZSA-N 462.506 2.697 0 40 JFAB biogenic CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 222552404 GDWSBGWREGYVPK-AWEZNQCLSA-N 472.394 2.923 0 40 JFAB COc1ccc(OCCNC(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)cc1 223987905 AIWRVJDDVAMQRT-UHFFFAOYSA-N 498.557 2.857 0 40 JFAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 225034640 KJVISEWJHAMUOJ-LEWJYISDSA-N 488.654 2.940 0 40 JFAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)NCCCN3CCc4ccccc4C3)s2)cc1 225266488 PXBOELWZBOIVIG-UHFFFAOYSA-N 471.608 2.826 0 40 JFAB CCOc1ccc(N([C@@H](C)C(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)S(C)(=O)=O)cc1 408626353 WTDVIGHKPYMXKL-FXAWDEMLSA-N 489.594 2.787 0 40 JFAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCC(N)=O)c(OC)c3)C2=O)cc1 409094939 GSXONOZTTZALOX-YBFXNURJSA-N 485.518 2.633 0 40 JFAB CC(C)(C)OC(=O)N1CC(N2CCN([C@](C)(CO)c3ccc(Br)cc3)CC2)C1 1655001770 WSRQYEHEPGBXPB-OAQYLSRUSA-N 454.409 2.894 0 40 JFAB CSCC[C@H](NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)C(=O)Nc1ccccc1F 2094850 YUZDNKKDENIRFC-GJYPPUQNSA-N 458.559 2.877 0 40 JFAB biogenic COc1ccccc1O[C@H](NC(=O)CN1C(=O)c2ccccc2S1(=O)=O)C(Cl)(Cl)Cl 2678646 KQNVGPPGPNYCDL-KRWDZBQOSA-N 493.752 2.731 0 40 JFAB COc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4COCC4(C)C)cc3)o2)c(OC)c1 2723521 FPEPXBUXNNEDTH-UHFFFAOYSA-N 488.522 2.763 0 40 JFAB Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)c4ccccc4Cl)[C@H]3SC2)s1 2786379 OWRFIZVPVTZOHS-MLGOLLRUSA-N 482.996 2.644 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)CC(=O)Nc2ccccc2)cc1 3366823 RMHSCBXTUMABBW-UHFFFAOYSA-N 480.546 2.913 0 40 JFAB COCCn1nnnc1[C@H](C(C)C)N(Cc1cccnc1)Cc1cc2cc(OC)ccc2[nH]c1=O 8582936 LXVWWXRAPBLPGH-QHCPKHFHSA-N 477.569 2.964 0 40 JFAB O=C(NCCc1ccc(F)cc1)C(=O)NC[C@H](c1cccs1)S(=O)(=O)c1ccccc1 8584747 MISKLZNLWRSKNH-HXUWFJFHSA-N 460.552 2.877 0 40 JFAB CC(=O)N[C@H](C)c1nc2ccccc2n1CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1 9120694 FBHFVEOPDFBMEY-CYBMUJFWSA-N 477.974 2.776 0 40 JFAB COc1ccc(NS(=O)(=O)c2cc(C(=O)O[C@@H](C(=O)NC(N)=O)C(C)C)ccc2Cl)cc1 9127458 XYKBTNBOMKRNIM-QGZVFWFLSA-N 483.930 2.526 0 40 JFAB C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)[C@@H]2CC(=O)N(Cc3ccccc3Cl)C2)C1=O 9337320 LJNIUUFAHAEJQD-HOYKHHGWSA-N 468.941 2.663 0 40 JFAB CC(=O)Oc1cc(OC(C)=O)c2c(C)c(CC(=O)N3CCN(c4ccccc4F)CC3)c(=O)oc2c1 9422752 WLQJWJDOGHTNKK-UHFFFAOYSA-N 496.491 2.982 0 40 JFAB COc1ccc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc1S(=O)(=O)NC1CC1 9533951 NOULFKKHSADWMZ-GOSISDBHSA-N 458.536 2.884 0 40 JFAB COc1ccc(Br)cc1S(=O)(=O)NCCn1nc(-c2ccccc2)ccc1=O 9661000 RYPUYVDFTDKDAW-UHFFFAOYSA-N 464.341 2.660 0 40 JFAB COc1ccc(NS(=O)(=O)c2ccc(C(C)C)cc2)cc1S(=O)(=O)N1CCOCC1 9714619 FSKQMJUWUADFTQ-UHFFFAOYSA-N 454.570 2.640 0 40 JFAB O=C(c1cncn1-c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 9715151 UAVUVTKXTZWWOW-UHFFFAOYSA-N 454.527 2.647 0 40 JFAB O=C(CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1)OCCCn1c(=O)[nH]c2ccccc21 9812886 NQPVAXHIFUJYQN-UHFFFAOYSA-N 487.456 2.530 0 40 JFAB COc1ccc(-n2c(C)c(C)n3c4c(=O)n(Cc5ccccc5)c(=O)n(C)c4nc23)c(OC)c1 9829486 SHRUXBXEOFZRQL-UHFFFAOYSA-N 459.506 2.821 0 40 JFAB COc1ccc(-c2nc3c4ccccc4nc(SCC(=O)N4CCC(C(N)=O)CC4)n3n2)cc1 9939914 NMOBHCPTMTYRKQ-UHFFFAOYSA-N 476.562 2.769 0 40 JFAB O=C(CN(Cc1ccco1)[C@H]1CCS(=O)(=O)C1)Nc1ccccc1I 10834123 DYCQOVZGEVXFGU-ZDUSSCGKSA-N 474.320 2.512 0 40 JFAB Cc1ccc(-c2nnc3n(Cc4ccc(Br)cc4)c4c(=O)[nH]c(=O)n(C)c4n23)cc1 10967093 QGIJICSUWQGMHB-UHFFFAOYSA-N 465.311 2.857 0 40 JFAB O=C(Nc1cccc(S(=O)(=O)NC2CC2)c1)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 12428865 YESOMODZZJRPKG-LJQANCHMSA-N 483.999 2.573 0 40 JFAB CCC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N2CCN(c3ccccc3OC)CC2)C1=O 12550649 TYRVRRNHKYCCMN-VWLOTQADSA-N 450.539 2.591 0 40 JFAB Cc1ccc(C)c(-n2cnnc2SCC(=O)NN2C(=O)N[C@@](C)(CCc3ccccc3)C2=O)c1 12550653 AVCGNIJAMVPRFQ-DEOSSOPVSA-N 478.578 2.951 0 40 JFAB CC[C@H](C)N(C(=O)COC(=O)c1ccccc1NC(=O)Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 12634890 MJGOWHLUOPBDSL-ICSRJNTNSA-N 486.590 2.839 0 40 JFAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CN2CCN(C(=O)[C@H]3CCCO3)CC2)cc1 12690234 YHYPEYRVEGNRMT-JWQCQUIFSA-N 476.577 2.696 0 40 JFAB O=C(CSc1nc2ccccc2o1)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 12791176 UNWIKUBUWHHXFB-UHFFFAOYSA-N 451.501 2.719 0 40 JFAB Cc1c(NC(=O)CN2C(=O)N[C@@](C)(c3ccc(Cl)cc3)C2=O)c(=O)n(-c2ccccc2)n1C 12849533 SHCOAKAPPWYIJX-QHCPKHFHSA-N 467.913 2.544 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)CC2)cc1 12997011 YHPSHEDVMFOSPA-KRWDZBQOSA-N 475.567 2.634 0 40 JFAB C[C@@H](NC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc12)[C@@H]1CCCO1 13006733 SOFAKIAOZDNOFC-XCLFUZPHSA-N 459.499 2.765 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3nc(C)n(-c4ccc(Cl)cc4)n3)CC2)c1 13011630 LGWQMMZWSPKQEH-UHFFFAOYSA-N 473.986 2.993 0 40 JFAB Cc1ccc(S(=O)(=O)NCCC(=O)N2CCN(Cc3nc4ccccc4s3)CC2)cc1 13126032 AACTWHWEGQXKCD-UHFFFAOYSA-N 458.609 2.618 0 40 JFAB CC(C)(CNc1nc2cc3c(cc2nc1NS(=O)(=O)c1ccccc1)OCCO3)N1CCOCC1 13146142 WAAFZEIVWPGFJP-UHFFFAOYSA-N 499.593 2.725 0 40 JFAB CCOC(=O)c1c(NC(=O)COC(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)sc(C)c1CC 13146446 KNDMIVJYJCLRIH-HOTGVXAUSA-N 478.567 2.843 0 40 JFAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCC(=O)NC(=O)NC2CCCC2)c1 13149752 KJZISVUIRQBUDN-INIZCTEOSA-N 485.562 2.752 0 40 JFAB COc1ccc(Cl)cc1NC(=O)[C@H]1C[C@H](CC(N)=O)N[C@]12C(=O)Nc1c(Cl)cc(C)cc12 13592200 AAQNILIFPUFCBQ-OQQHHNTDSA-N 477.348 2.950 0 40 JFAB Oc1nc(CN2CCN(c3ncccn3)CC2)nc2c(Br)cc(Br)cc12 13637926 JCHSQPVVPAHZMW-UHFFFAOYSA-N 480.164 2.973 0 40 JFAB COc1ccc(CCN2C(=O)[C@@H]3[C@@H](C(C)C)N[C@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1OC 16024849 HPPFOODLIUSOOA-IFOBJOEFSA-N 497.979 2.976 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)COc1ccc(S(=O)(=O)NC2CCCC2)cc1 16194833 AOJQKSKIUQZRQE-UHFFFAOYSA-N 492.550 2.729 0 40 JFAB CC(C)C[C@H](C(=O)OCC(=O)Nc1cccc2nsnc12)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O 19078625 FENWIXCPEGLSKT-GRDNDAEWSA-N 456.524 2.539 0 40 JFAB COCCCN1C(=O)[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O 20757396 VZWNONRVGYQGSA-ZUVQJFRASA-N 492.963 2.821 0 40 JFAB biogenic CCCOc1ccc(N2C(=O)C[C@@H](N3CCN(CCc4ccc(OC)cc4)CC3)C2=O)cc1 22818943 YGPXEAQWSVIHQL-XMMPIXPASA-N 451.567 2.976 0 40 JFAB CCn1c(=O)c2ccccc2n(CC(=O)N2CCN(Cc3cccc4ccccc34)CC2)c1=O 23908848 BSVNVNYNSXQJDO-UHFFFAOYSA-N 456.546 2.681 0 40 JFAB Cc1ccc(-n2c(SCCOc3ccc(S(N)(=O)=O)cc3)nnc2N2CCCC2)cc1 24174842 HXMGQFJSMAWXMV-UHFFFAOYSA-N 459.597 2.994 0 40 JFAB O=C(CN1CCN(C(=O)c2cccc(NC(=O)[C@H]3CCCO3)c2)CC1)Nc1ccccc1Cl 25467459 ZLWBBFHJMPVYIC-OAQYLSRUSA-N 470.957 2.854 0 40 JFAB Cc1cccc(C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)OCc2cc(=O)oc3cc(C)ccc23)c1 32776322 QLONIFVJEMWTCO-FQEVSTJZSA-N 471.531 2.686 0 40 JFAB O=c1[nH]c2ccc(S(=O)(=O)N3CCN(c4ncnc5sc6c(c45)CCCCC6)CC3)cc2[nH]1 32808457 QFPCCWJFLNWYPA-UHFFFAOYSA-N 484.607 2.641 0 40 JFAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)N3CCCC3)CC2)cc1 32899620 PQGITTXVHMFEPX-UHFFFAOYSA-N 470.595 2.875 0 40 JFAB CCOC(=O)[C@H]1CCCN(C(=O)c2cccc(S(=O)(=O)N(C)c3ccc(OC)cc3)c2)C1 33005368 WLXMYSWBKZITFB-SFHVURJKSA-N 460.552 2.936 0 40 JFAB COc1ccc(C(=O)N[C@@H](CO)c2nnc(SCC(=O)Nc3cc(C)cc(C)c3)n2C)cc1 33400043 JCINFNCKHCEBNB-IBGZPJMESA-N 469.567 2.635 0 40 JFAB CSc1nnc(C)n1NC(=S)NC(=O)c1cc(I)ccc1Cl 34701336 CEDRYEGHONSNTQ-UHFFFAOYSA-N 467.745 2.825 0 40 JFAB CCOCCCN(CC(F)(F)F)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 36391315 BERNQJHIBOXYEL-UHFFFAOYSA-N 472.551 2.841 0 40 JFAB COCCn1cnc2c(-c3ccccc3)cn(CC(=O)N3CCN(c4ccccc4)CC3)c2c1=O 48988141 XFDMEDDPIJLLGT-UHFFFAOYSA-N 471.561 2.860 0 40 JFAB Cc1ccc(S(=O)(=O)NC[C@@H]2CCCN(C(=O)/C=C/c3ccc(NS(C)(=O)=O)cc3)C2)cc1 62606424 QNHJWKWAIKFUGL-PCLFDXGNSA-N 491.635 2.597 0 40 JFAB CCn1cc(C(=O)N2CCC[C@H](C)C2)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1 67338327 CWGTYRIQXGXBHI-SFHVURJKSA-N 473.643 2.903 0 40 JFAB COc1ccc(CCN2C(=O)N[C@@H](CC(=O)Nc3nc(-c4cccnc4)cs3)C2=O)cc1 96118417 JFZSPLTVJKNNKS-KRWDZBQOSA-N 451.508 2.705 0 40 JFAB COc1ccc([C@@H]2c3sc(O)nc3S[C@H]3[C@H]2[C@H]2C[C@H]3[C@@H]3C(=O)N([C@H](C)C(=O)O)C(=O)[C@H]23)cc1 100708162 SVYMQMPCUJNMDW-SQNSJCMASA-N 486.571 2.804 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 222551896 GFZPYOQLXYZVQT-KRWDZBQOSA-N 466.003 2.886 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 224152558 ZFDYRIUQLXJAPH-JOCHJYFZSA-N 475.611 2.713 0 40 JFAB CCCSc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCN(C)CC3)ccc2Cl)s1 225511840 FUJVNYFNVLUTGD-UHFFFAOYSA-N 476.049 2.882 0 40 JFAB COc1ccc(CN(C(=O)CN(c2cccc(F)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1 225674233 AVQSDBVPNJXOAM-KRWDZBQOSA-N 479.574 2.542 0 40 JFAB COc1ccc(NC(=O)CCCC[C@@H]2[C@H]3NC(=O)N[C@H]3CS2(=O)=O)cc1Cc1ccccc1 245237537 MOOSEVYHSXDEEB-WPYKKVEZSA-N 471.579 2.632 0 40 JFAB C[C@H](NC(=O)CN1CCC[C@H]1c1ccc2c(c1)OCCCO2)c1ccc(S(N)(=O)=O)cc1 245237798 XEMHQPPONVWRQL-JXFKEZNVSA-N 459.568 2.510 0 40 JFAB O=C1CCCN1CCC(=O)N1CCC[C@@](COc2cccc(Cl)c2)(CC(=O)N2CCOCC2)C1 257292417 QLIMDUYQMIJUPP-RUZDIDTESA-N 492.016 2.589 0 40 JFAB Cc1nccn1Cc1cccc(C(=O)N2CC[C@](O)(CN3CCN(c4ccccc4)CC3)C2)c1 257317592 VKKPXIIRWVLYOR-MHZLTWQESA-N 459.594 2.639 0 40 JFAB COc1ccc(OC)c([C@H](C)NC(=O)[C@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c1 260740959 BYVSMDYKPXCWSG-GJZGRUSLSA-N 464.540 2.507 0 40 JFAB Cc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NC[C@H]4CCCO4)CC3=O)cc2)c(C)c1 408615334 PAHWVYYJDIVXQV-DENIHFKCSA-N 465.550 2.969 0 40 JFAB Cc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NC[C@@H]4CCCO4)CC3=O)cc2)c(C)c1 408615335 PAHWVYYJDIVXQV-KNQAVFIVSA-N 465.550 2.969 0 40 JFAB Cc1cc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCCCN2CCOCC2)c(C)c1 408621639 NOHONYBCJUHSBF-UHFFFAOYSA-N 487.666 2.684 0 40 JFAB COc1ccc(S(=O)(=O)NCCSCc2ccc(C)cc2)cc1C(=O)N1CCOCC1 408693259 LOTRNNSHGHVXET-UHFFFAOYSA-N 464.609 2.688 0 40 JFAB CCCN1C(=O)N/C(=C/c2cc(I)cc(I)c2O)C1=O 409220995 JACYWXMFJAJJQX-BJMVGYQFSA-N 498.058 2.904 0 40 JFAB COc1cc(CN2CCOC[C@](O)(COc3ccc(F)c(F)c3)C2)ccc1OCCn1ccnc1 585282109 XURYMXVKDDIVQL-VWLOTQADSA-N 489.519 2.891 0 40 JFAB COc1cc2c(cc1CN1CCC(COC(C)=O)(CC(=O)N3CCOCC3)CC1)CCCC2 585294063 KYKKVIHFFUWYRH-UHFFFAOYSA-N 458.599 2.968 0 40 JFAB CN(CCO)C(=O)CCc1ccc2c(c1)CN(Cc1ccccc1)CC(=O)NCCCCCO2 643575126 GKZJXAXZQPQGTN-UHFFFAOYSA-N 467.610 2.751 0 40 JFAB COc1ccc([C@H](CC(=O)NCC(=O)N2CCc3ccccc3C2)c2oc(C)cc(=O)c2O)cc1 1547139549 SRMYAQVHHKFQEH-QFIPXVFZSA-N 476.529 2.886 0 40 JFAB biogenic COc1ccc(-n2nc(C(=O)N3CCCC3)/c(=N/S(=O)(=O)c3ccc(F)cc3)s2)cc1 1404599 ZXEQMWMQMJKBQW-NMWGTECJSA-N 462.528 2.607 0 40 JFAB COc1cccc(C(=O)Nc2ccc(S(=O)(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)cc2)c1 2091165 XXPHUUGKFXRLDK-MJGOQNOKSA-N 479.558 2.917 0 40 JFAB biogenic CCOc1ccc(S(=O)(=O)NCCC(=O)O[C@@H](C)C(=O)N2CCCc3ccccc32)cc1 3390012 ZPIDWAVSFJSBRX-KRWDZBQOSA-N 460.552 2.665 0 40 JFAB COc1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NS(=O)(=O)c4ccc5ccccc5c4)CO[C@H]23)cc1 4235626 AUVQXYYEJKNGLD-WBADGQHESA-N 484.530 2.910 0 40 JFAB biogenic,in-vitro CCC(CC)NC(=O)COC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 6172672 LTZMVLGNGNUEPI-UHFFFAOYSA-N 462.524 2.720 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)ccc3O)c(=O)n2[C@@H]1c1ccccc1 6487859 AZXYRTQVUFSBEC-UBXANZILSA-N 450.516 2.513 0 40 JFAB CCn1c(CSc2nnc(-c3ccco3)n2C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 8719998 CMUHSUQGRMOTBC-UHFFFAOYSA-N 488.595 2.758 0 40 JFAB CC(C)Cn1c(N)c(C(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)c(=O)n(C)c1=O 8766722 JQYQYJWPFUFYFS-UHFFFAOYSA-N 494.577 2.660 0 40 JFAB Cc1nn(CC(=O)Nc2ccc3c(c2)OCO3)c(C)c1S(=O)(=O)N1CCc2ccccc21 9376878 MAKHIGUQSNCSAS-UHFFFAOYSA-N 454.508 2.619 0 40 JFAB CCCSc1nsc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)n1 9516065 MVGPHFNHJOWXPZ-UHFFFAOYSA-N 484.625 2.851 0 40 JFAB O=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)c1ccc(Br)cc1 9585486 LWQDCWTWPZSICR-UHFFFAOYSA-N 486.315 2.649 0 40 JFAB CN(CC(=O)Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1)C1=NS(=O)(=O)c2ccccc21 9949904 ISCDNLFZRAQBGK-UHFFFAOYSA-N 498.586 2.531 0 40 JFAB COC[C@@H](C)n1c(SCC(=O)N(C)C[C@@H]2COc3ccccc3O2)nc2ccccc2c1=O 10419925 MMIGKASCEOCQJC-IAGOWNOFSA-N 469.563 2.994 0 40 JFAB Cc1cc(C)c2c(NC(=O)CCN3C(=O)[C@H]4CCCC[C@@H]4C3=O)c(C(=O)N3CCOCC3)sc2n1 12641749 ZBLVTTUGFHYKKB-IRXDYDNUSA-N 498.605 2.889 0 40 JFAB C[C@H](Sc1nc(C(C)(C)C)nc2c1c(=O)n(C)c(=O)n2C)C(=O)N[C@@H]1CCCc2ccccc21 12779553 YWSOEHTXMHYIBH-WMLDXEAASA-N 481.622 2.999 0 40 JFAB O=C(NCc1cccc(C(F)(F)F)c1)NCc1ccccc1S(=O)(=O)N1CCOCC1 12788903 NTJINXCYEGDWJF-UHFFFAOYSA-N 457.474 2.726 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)C[C@H]3c4ccccc4C=CN3C(C)=O)CC2)cc1 12818745 HVQYFDPFPGGONX-DEOSSOPVSA-N 483.590 2.882 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCN([C@H](C)C(=O)Nc3ccc(N4CCOCC4)cc3)CC2)cc1 13128516 NNRKLGGQBJHDDW-OAQYLSRUSA-N 486.638 2.555 0 40 JFAB CC[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N(c1ccc(C)cc1)S(C)(=O)=O 13713777 WNGJDVLQBBDLEP-OAQYLSRUSA-N 479.624 2.963 0 40 JFAB C[C@@H](NC(=O)CSc1nnc(-c2c[nH]c3ccccc23)o1)c1ccc(S(N)(=O)=O)cc1 14167944 BCQBHJYOVLXIAK-GFCCVEGCSA-N 457.537 2.835 0 40 JFAB COc1ccc(NC(=O)CN2CCCN(Cc3ccccc3Cl)S2(=O)=O)c(OC)c1 15725776 QRSCXVRDBWIDPL-UHFFFAOYSA-N 453.948 2.748 0 40 JFAB CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)N1CCC(C)CC1 20416337 GSSMQAICOWECON-UHFFFAOYSA-N 469.608 2.754 0 40 JFAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(Cc3ccccc3)CC2)N[C@@H]1c1cccc(Cl)c1 20801616 YSIUJLDNRJIBJY-NHCUHLMSSA-N 454.958 2.864 0 40 JFAB C[C@@H](c1nc2scc(-c3ccccc3)c2c(=O)[nH]1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 22915097 QFMGFNCUZCQWOF-RDJZCZTQSA-N 458.609 2.517 0 40 JFAB Cc1ccc(N(CC(=O)NCCCN2CCN(C)CC2)S(=O)(=O)c2ccc(Cl)cc2)cc1 22934821 QOYOEZVQAJZHQN-UHFFFAOYSA-N 479.046 2.597 0 40 JFAB CCNC(=O)COc1ccc(NC(=O)c2cc(S(=O)(=O)NCc3ccco3)ccc2C)cc1 23136516 UIBFPKUXMYAUFS-UHFFFAOYSA-N 471.535 2.834 0 40 JFAB COc1ccc(-c2ccc(=O)n(CCN3CCN(S(=O)(=O)c4ccc(Cl)s4)CC3)n2)cc1 23141295 WWCFQLXARJCNLA-UHFFFAOYSA-N 495.026 2.640 0 40 JFAB CCCc1nnc(S)n1CC(=O)Nc1cc(S(=O)(=O)Nc2ccccc2OC)ccc1O 24895456 UVBMQDILUMUAAR-UHFFFAOYSA-N 477.568 2.673 0 40 JFAB CCCn1c(N2CCN(C(=O)c3cccc(F)c3)CC2)nc2cc3c(cc2c1=O)OCCO3 28555953 JSWZUGAJCQHGHL-UHFFFAOYSA-N 452.486 2.679 0 40 JFAB COc1ccc([C@H](CNC(=O)C2CCN(c3ccc(Cl)nn3)CC2)N2CCOCC2)cc1 30522209 FNBQKEFMZNXAGL-FQEVSTJZSA-N 459.978 2.545 0 40 JFAB Cc1nc(-c2ccc(CC(=O)OCC(=O)N(CC(C)C)[C@H]3CCS(=O)(=O)C3)cc2)cs1 32815281 KHGXQJCVIAHHRQ-IBGZPJMESA-N 464.609 2.876 0 40 JFAB O=C1CN(CCc2cccs2)[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1 36080468 CTVSQFWEFMPUMZ-DLBZAZTESA-N 455.399 2.568 0 40 JFAB COc1cc2cc([C@@H](c3nnnn3C3CCCCC3)N3CCC(O)CC3)c(=O)[nH]c2cc1OC 57594953 DWMQIXPWPMCOCI-QFIPXVFZSA-N 468.558 2.583 0 40 JFAB Cc1cc2nn(CC(=O)NCc3ccc(F)c(Cl)c3)c(=O)n2c(N2CCc3ccccc3C2)n1 67219688 GPQVVPFBPJTYDN-UHFFFAOYSA-N 480.931 2.871 0 40 JFAB C[C@@H](NC(=O)CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)c1ccc2c(c1)OCCO2 89905112 SIJNVHFJLNIWSY-LJQANCHMSA-N 495.601 2.795 0 40 JFAB CC(C)n1cnc([C@H]2CN(S(C)(=O)=O)c3ccc(C(=O)NCc4ccc(F)cc4)cc32)n1 96156472 IQMBPJPESHAOSU-IBGZPJMESA-N 457.531 2.840 0 40 JFAB CC(=O)OC(OC(C)=O)[C@@]12C=C[C@H](O1)[C@H]1C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)[C@@H]12 100173769 DIPYURAAKXFSKI-HRLGVUPISA-N 473.787 2.624 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O 222462668 SJYOHVVPUFMTIJ-MRXNPFEDSA-N 496.427 2.687 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 222528661 HLOGNQGJARUUSC-AWEZNQCLSA-N 472.394 2.777 0 40 JFAB Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)s1 222589749 VXKANIXVWITPDH-UHFFFAOYSA-N 484.563 2.697 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 222862374 YSZXYJSMGVYDLD-GOSISDBHSA-N 475.611 2.748 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 224753750 DYBBKJKUIJEKMP-LJQANCHMSA-N 475.611 2.713 0 40 JFAB CC(C)NC(=O)C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(C1CCOCC1)CC2=O 253395104 BPJVKGOCCRMJIF-BQNLEMKZSA-N 469.626 2.996 0 40 JFAB COc1ccc(N(CC(=O)Nc2ccc(C(N)=O)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 408587129 QQRFEYNNGQAZEB-UHFFFAOYSA-N 483.546 2.945 0 40 JFAB CC(C)COC(=O)c1ccc(NC(=O)COC(=O)CCN2C(=O)c3ccccc3C2=O)cc1 408666652 RKQRQOSYBCZETP-UHFFFAOYSA-N 452.463 2.667 0 40 JFAB Cc1cccc(NC(=O)COC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 408667829 TUZVECKYZLIHGE-PDVDRFNYSA-N 458.514 2.895 0 40 JFAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(Cl)c(OCC(=O)O)c(OC)c2)C1=O 409224028 HEHIQAMNACLTRC-RQZCQDPDSA-N 487.896 2.906 0 40 JFAB O=C1CN2CCN(S(=O)(=O)c3ccc(F)cc3)C[C@H]2COc2ccc(-c3cccnc3)cc2N1 1772594498 GKTAEKSPYJWTIG-FQEVSTJZSA-N 482.537 2.594 0 40 JFAB O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1C[C@@H]1CCCO1)N1CCc2ccccc21)OCCO3 913431 KOLPYRUOCBEJDL-UUOWRZLLSA-N 486.532 2.617 0 40 JFAB CCOC(=O)Cn1nnnc1CN(Cc1ccc(OC)cc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 1222703 CQLOXCZDKRJQRW-UHFFFAOYSA-N 490.564 2.906 0 40 JFAB CCOc1ccc(N(CC(=O)NC2CCCC2)C(=O)Cn2nnc(-c3ccc(F)cc3)n2)cc1 6600893 SOPXZBYCRPCNQW-UHFFFAOYSA-N 466.517 2.970 0 40 JFAB COC(=O)C1=C(C(=O)OC)[C@H](CCc2ccccc2)N(c2ccccc2)C(C(=O)OC)=C1C(=O)OC 8386501 HEZMXIHXANXHGO-IBGZPJMESA-N 493.512 2.751 0 40 JFAB CN(Cc1ccccc1)C(=O)COC(=O)c1ccccc1NS(=O)(=O)c1cccc(N)c1 8686927 KYJSKODERRRIDX-UHFFFAOYSA-N 453.520 2.885 0 40 JFAB CCOc1ccccc1[C@H](O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 9097298 IELMSGOEQPGIKL-QHCPKHFHSA-N 461.584 2.809 0 40 JFAB COc1ccccc1C[C@@]1(C)NC(=O)N(CC(=O)N(C)Cc2ccccc2Br)C1=O 9113400 OJIPVPSSQIXJIO-JOCHJYFZSA-N 474.355 2.969 0 40 JFAB CCOc1ccc(N([C@@H](C)C(=O)NCCc2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1 9137144 UJZRCDSCGMNEIP-INIZCTEOSA-N 450.557 2.616 0 40 JFAB O=C(Oc1ccc2c(c1)OCO2)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1 9283811 KKGFCTJKLUWRMN-UHFFFAOYSA-N 474.535 2.646 0 40 JFAB CSCC[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)NCc1ccncc1 9410003 RLLABBXJAJIYJF-YCRNBWNJSA-N 484.647 2.984 0 40 JFAB CCN1C(=O)N(CC)C(=O)C2(Cc3ccccc3N3CCN(c4ccccc4F)C[C@H]32)C1=O 9429949 WNHSIQXKDFLBED-NRFANRHFSA-N 450.514 2.894 0 40 JFAB Cc1cccc(N2CCN(C(=O)c3ccc(NC4=N[C@H]5CS(=O)(=O)C[C@@H]5S4)cc3)CC2)c1C 9529924 VZBNJOPNDHLQCW-UNMCSNQZSA-N 484.647 2.946 0 40 JFAB NC(=O)c1ccc(-c2nnn(CC(=O)N3N=C(c4cccs4)C[C@H]3c3cccs3)n2)cc1 9579854 VMZLJUNSDJWGOW-INIZCTEOSA-N 463.548 2.940 0 40 JFAB C[C@@H](OC(=O)CSc1ncnc2sccc12)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F 9593017 YNFWNDFCGIKHII-SECBINFHSA-N 484.481 2.887 0 40 JFAB COCCCNC(=O)c1cc(-c2ccc(OC)cc2)nc2c1c(C)nn2[C@@H]1CCS(=O)(=O)C1 11696157 OOBNZMXWLBHBGV-QGZVFWFLSA-N 472.567 2.541 0 40 JFAB Cc1cc(N2C(=O)CCS2(=O)=O)cc(C)c1S(=O)(=O)Nc1ccccc1OC(C)C 11858145 FFBNDFFUSUJANY-UHFFFAOYSA-N 452.554 2.958 0 40 JFAB CCN1CCN(c2ccc(NC(=O)CN3C(=O)N[C@]4(CCCc5ccccc54)C3=O)cc2)CC1 11948507 MITSFEUWOVHVIV-SANMLTNESA-N 461.566 2.551 0 40 JFAB COc1cc(OC)cc(C(=O)Nc2ccccc2-c2nnn(CC(=O)NC3CCCC3)n2)c1 12638847 CPWNZIDXJGZMGA-UHFFFAOYSA-N 450.499 2.668 0 40 JFAB C[C@@H](NC(=O)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1)c1ccc2c(c1)OCCO2 12783848 YKMURRYORFAGQL-OAHLLOKOSA-N 465.959 2.888 0 40 JFAB C[C@@H](CNC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccccc1 12907712 KTLQISRKDAEDAL-SFHVURJKSA-N 478.014 2.873 0 40 JFAB CC(C)Cn1nnn(CN2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)c1=S 12993230 SQXPMVUDIRMRFM-UHFFFAOYSA-N 465.432 2.736 0 40 JFAB O=C(COC(=O)CCNS(=O)(=O)c1ccccc1)/N=c1\sccn1Cc1ccccc1Cl 13098253 FYOOSELHCKNVAZ-FLFQWRMESA-N 493.994 2.590 0 40 JFAB COC(=O)c1ccc(NC(=O)CSC(=S)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc1 13572261 AAUQVFGHOIOIOM-ZBFHGGJFSA-N 457.577 2.711 0 40 JFAB Cc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(C)(=O)=O)cc1C 14185963 XMUAYNPNAHKZKT-UHFFFAOYSA-N 479.624 2.883 0 40 JFAB O=C(CSc1nnc(-c2ccco2)o1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 14242585 IEFVHGYISCIXML-UHFFFAOYSA-N 488.591 2.834 0 40 JFAB O=C(CSc1nc2ccccc2s1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 14244616 NMZIDJRCMYBILC-GOSISDBHSA-N 455.561 2.899 0 40 JFAB COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2CCO[C@H]3c2cc(OC)ccc2OC)cc1 15109238 KJVUTBOPNWTWPT-DEOSSOPVSA-N 477.517 2.851 0 40 JFAB CCOC(=O)C1=C(CSc2nnnn2-c2ccc(C)c(C)c2)NC(=O)N[C@@H]1c1ccco1 15522217 JDSIJNGVHLUZSC-GOSISDBHSA-N 454.512 2.836 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3ccccn3)CC2)NC(=O)N[C@@H]1c1ccc(Cl)cc1 20214005 RTTHRWKCZFQUMO-OAQYLSRUSA-N 455.946 2.728 0 40 JFAB CC(=O)N1CCN(C[C@H](O)COc2ccc3c(C)c(Cc4ccccc4)c(=O)oc3c2)CC1 20678057 POIDGLBSTHSDRW-NRFANRHFSA-N 450.535 2.596 0 40 JFAB C[C@@H]1CCN(C(=O)c2ccc(S(=O)(=O)N[C@@H]3CCS(=O)(=O)C3)cc2)c2ccccc2S1 21491157 SBXZIVOZYPSVDV-NVXWUHKLSA-N 480.633 2.683 0 40 JFAB CC(C)(C)Nc1nn(CN2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)c(=S)s1 22023628 FZHXAGRNOPFGTG-UHFFFAOYSA-N 485.686 2.853 0 40 JFAB COc1ccc(NC(=O)C(=O)NCCc2ccc(S(=O)(=O)NC3CCCCC3)cc2)cc1 22229166 HTORNIACPCDPEX-UHFFFAOYSA-N 459.568 2.604 0 40 JFAB O=C(N[C@H](CC(=O)N1CCN([C@H]2CCS(=O)(=O)C2)CC1)c1ccccc1)c1ccccc1Cl 23866246 RCGUUKAEZMQGRP-SIKLNZKXSA-N 490.025 2.533 0 40 JFAB O=S(=O)(Nc1ccc(Br)cc1)c1cccc(NC(=S)NCCN2CCOCC2)c1 25784639 QUMWLIWTPWCOOQ-UHFFFAOYSA-N 499.456 2.869 0 40 JFAB COc1cc2c(cc1OC)CN([C@@H](C)C(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1C)CC2 30674287 MDHDTLOOOLVARK-INIZCTEOSA-N 461.584 2.648 0 40 JFAB CCN1CCN(c2ccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(OC)cc4)C3)cc2)CC1 32747833 KURGTVWMLVUYMO-HXUWFJFHSA-N 486.638 2.877 0 40 JFAB C[C@@H](C(=O)NCC1CCCCC1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 34858807 FUTHULOJJHMXAV-INIZCTEOSA-N 472.449 2.840 0 40 JFAB COCCn1cnc2c(-c3ccccc3)cn(CC(=O)Nc3cccc(C(=O)OC)c3)c2c1=O 48988022 XEUBDGRWCRORSO-UHFFFAOYSA-N 460.490 2.937 0 40 JFAB COc1cc(NC(=O)Cn2nc3c(Sc4cccc(F)c4)nccn3c2=O)cc(OC)c1 49009130 XIWGHFVNVHQILU-UHFFFAOYSA-N 455.471 2.837 0 40 JFAB O=C(c1ccco1)N1CCN(c2c(C(=O)N3CCOCC3)cnc3ccc(Cl)cc23)CC1 67288108 LSIGRSMSFHTSMS-UHFFFAOYSA-N 454.914 2.916 0 40 JFAB O=C(Nc1ccc([C@@H](O)[C@H]2COCC(=O)N2Cc2ccccn2)cc1)c1ccc2c(c1)OCO2 67896752 CTBNJVDZLOOUSV-HYBUGGRVSA-N 461.474 2.524 0 40 JFAB biogenic,in-vitro COc1cc(C)ccc1OCC(=O)NCCN1C(=O)S/C(=C/c2ccc3c(c2)OCO3)C1=O 97986190 SBDUBZOKNVOKHY-RGVLZGJSSA-N 470.503 2.964 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 222955982 GCLNOGNCYHGUGB-OAHLLOKOSA-N 499.992 2.807 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C 223801424 XEAGTUZSCOYPNT-LJQANCHMSA-N 492.617 2.609 0 40 JFAB CSc1ccc(S(=O)(=O)NCCOc2cccc(C)c2)cc1C(=O)N1CCOCC1 224323039 FMJHCIQLGITCNL-UHFFFAOYSA-N 450.582 2.547 0 40 JFAB CN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)COc1ccc(N(C)S(C)(=O)=O)cc1 225049698 KVDDRGGLVMESSK-UHFFFAOYSA-N 464.931 2.823 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 225388244 JHVRADHCHDKZKE-QGZVFWFLSA-N 466.003 2.886 0 40 JFAB CC(C)CN1C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(F)cc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NCc1ccccc1 245230513 TUSAMHOPZWSNTH-BXOWXZKISA-N 477.536 2.887 0 40 JFAB CC(=O)N[C@@]12CNCC[C@@H]1[C@@H](c1ccccc1)N(CC(=O)Nc1ccc(N3CCCC3)cc1)C2 257332899 XZHAISIANXTTNX-ZRJLEYOISA-N 461.610 2.767 0 40 JFAB CCN(c1ccc(C(=O)N2CCC(C(N)=O)CC2)cc1)S(=O)(=O)c1ccc(SC)cc1 408703269 QKVGXFKHBWTNIQ-UHFFFAOYSA-N 461.609 2.961 0 40 JFAB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C/c3ccc4c(c3)OCCO4)c2=O)=N1 409038948 PXZXCGFEQLRILF-FGGAIWKESA-N 462.527 2.570 0 40 JFAB C[C@@H]1CCCN(S(=O)(=O)c2cc(C(=O)N[C@H]3CC(=O)N(c4ccccc4Cl)C3)n(C)c2)C1 518695081 PQUZGIOJSHKJGY-CVEARBPZSA-N 479.002 2.634 0 40 JFAB COc1ccc(C(=O)N[C@]2(C(F)(F)F)N=C(O)N(CCc3ccc(F)cc3)C2=O)cc1OC 2590388 PMLFNDQAEDOIAA-FQEVSTJZSA-N 469.391 2.830 0 40 JFAB O=C(COc1ccc2ccc(=O)oc2c1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 2645253 OQZAVRZBJSKHPP-UHFFFAOYSA-N 478.526 2.858 0 40 JFAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)N[C@@H]1CCS(=O)(=O)C1 3399774 DWXTTXZZNCSJMQ-MRXNPFEDSA-N 462.984 2.983 0 40 JFAB CCCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)CCc3ccc(OC)cc3)cc2C1 8840530 YFZGYMSOOQGOFC-UHFFFAOYSA-N 452.598 2.778 0 40 JFAB Cn1c(CCC(=O)N[C@@H]2CCCc3ccccc32)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 8862510 LQAMSAPSVMAMLB-OAQYLSRUSA-N 482.606 2.721 0 40 JFAB CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCn2c1nc1ccccc12)C(=O)O 8974397 BGYSJESLTVMEAR-PMACEKPBSA-N 463.538 2.793 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2nccnc2-c2nc3ccccc3s2)CC1 9337518 RWNLOBQVQHXYRH-UHFFFAOYSA-N 484.563 2.505 0 40 JFAB Cc1nc(SCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)n(C2CCCC2)c1C 9378119 ATOJXRZPFUYILF-UHFFFAOYSA-N 482.610 2.851 0 40 JFAB COc1cccc(-n2c3c(c(=O)[nH]c2=O)[C@@](NC(=O)CCC2CCCCC2)(C(F)(F)F)C(=O)N3)c1 9419107 QUTIDCFFCZDLKS-QFIPXVFZSA-N 494.470 2.721 0 40 JFAB CCN(C(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1)[C@@H]1CCS(=O)(=O)C1 9612657 MEYBEOTWBFYSIA-HXUWFJFHSA-N 467.547 2.732 0 40 JFAB COc1ccc(C(=O)OCN2C(=O)c3ccccc3C2=O)cc1S(=O)(=O)N1CCCC[C@H]1C 9633971 QVKQSYHHGRKJSB-OAHLLOKOSA-N 472.519 2.669 0 40 JFAB O=C(CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1 9712200 UIKQDEZCGGTAQC-AREMUKBSSA-N 486.532 2.840 0 40 JFAB CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1OS(=O)(=O)c1ccc(F)cc1F 9761699 XOINYLKJZUAGPV-UHFFFAOYSA-N 450.419 2.764 0 40 JFAB O=C(CSc1nnnn1C[C@@H]1CCCO1)Nc1ccccc1C(=O)Nc1ccc(F)cc1 9833547 DBZNLHJRFCIUFI-INIZCTEOSA-N 456.503 2.974 0 40 JFAB COc1cccc(NC(=O)c2cnc(SCC(=O)Nc3ccc4c(c3)OCO4)n(C)c2=O)c1 12236914 HEIRMAQQKMOZQQ-UHFFFAOYSA-N 468.491 2.501 0 40 JFAB COc1ccc(NC(=O)COc2ccc(Cl)c(C)c2)cc1S(=O)(=O)N1CCOCC1 12686252 MSFLBUFBWNYQHM-UHFFFAOYSA-N 454.932 2.695 0 40 JFAB O=C1CN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(Oc4ccccc4)cc3)c2)CCN1 12822718 BAGIFTXHGSUJDB-UHFFFAOYSA-N 451.504 2.852 0 40 JFAB CC(C)CCN(CC(=O)N(CC(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O)C1CC1 12887025 VCUNSUHAMAPNAP-UHFFFAOYSA-N 455.603 2.667 0 40 JFAB COC(=O)c1cc(-c2cc(OC)ccc2OC)nc2c1c(=O)n(C)c(=O)n2Cc1ccccc1 13115208 JMLLVHZBAFSOKD-UHFFFAOYSA-N 461.474 2.614 0 40 JFAB CCCN(CC(=O)Nc1ccccc1OC)C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C 13131052 QRDPWKIIBLFVHJ-UHFFFAOYSA-N 489.594 2.515 0 40 JFAB O=C(Nc1ccc(C(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)cc1)c1ccco1 13163374 KGJTULMNCGMWPR-JOCHJYFZSA-N 461.474 2.656 0 40 JFAB CC[C@@H](C)[C@@H](NC(=O)CNC(=O)COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)O 15956131 BEGSKRDNRQUKSN-OYLFLEFRSA-N 466.490 2.571 0 40 JFAB biogenic COc1cc(Cn2c(=O)n(CCc3ccc(OC)c(OC)c3)c(=O)c3ncccc32)cc(OC)c1 16959894 HKIDUZWZGIFUBS-UHFFFAOYSA-N 477.517 2.884 0 40 JFAB COC(=O)c1cccc(NC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)c1C 19856872 ZMTHGHSUBIUZTN-UHFFFAOYSA-N 455.330 2.949 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 19932855 RKNKZHHJAFDCQE-UHFFFAOYSA-N 495.623 2.501 0 40 JFAB COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)c3ccccc3OC)CC2)c1 20018065 ATMLZFOHMDDARK-INIZCTEOSA-N 462.568 2.991 0 40 JFAB O=C(COc1ccc(Cl)cc1S(=O)(=O)N1CCOCC1)N[C@H]1CCCc2ccccc21 22250481 QWQRUQOPRAELFW-IBGZPJMESA-N 464.971 2.934 0 40 JFAB C[C@@H](C(=O)Nc1ccccc1C(F)(F)F)N1CCN(Cc2cc(=O)n3ccccc3n2)CC1 22916998 AHQRXCXCUGIUPU-INIZCTEOSA-N 459.472 2.858 0 40 JFAB O=C([C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 23865463 PQNROJBRNSRHKV-HNNXBMFYSA-N 476.455 2.573 0 40 JFAB Cc1nc(-c2ccccn2)sc1C(=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 23872927 IYRFFKLLYXNTAM-UHFFFAOYSA-N 452.565 2.541 0 40 JFAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCCN(S(C)(=O)=O)CC2)cc1OC 25575064 SOABWOFHKKHZFA-UHFFFAOYSA-N 484.578 2.664 0 40 JFAB O=C1CN(S(=O)(=O)c2cccc(C(=O)N[C@H](c3ccccc3)c3ccc(Cl)cc3)c2)CCN1 31968919 HMUHQZRPSGBJDP-HSZRJFAPSA-N 483.977 2.980 0 40 JFAB COC(=O)c1cccn2cc(CN3CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)nc12 32892701 ISXUHNOHCRJRFF-UHFFFAOYSA-N 482.484 2.646 0 40 JFAB COc1ccc(-n2c(SCC(=O)N3CCN(CC(=O)N4CCCC4)CC3)nc3ccccc32)cc1 35362815 GCIBYPRLYDBMKY-UHFFFAOYSA-N 493.633 2.893 0 40 JFAB O=C(O)/C=C/C(=O)Nc1ccc2[nH]cc([C@H](C(=O)O)N3CCN(Cc4ccccc4)CC3)c2c1 36354372 HNFQKRLUYSHAEV-HCXLOTKHSA-N 462.506 2.691 0 40 JFAB CSCC[C@@H](NC(=O)N1CCN(C(=O)c2c[nH]c3ccccc23)CC1)C(=O)NCc1ccco1 36575372 IUSPWARBVVNSAY-OAQYLSRUSA-N 483.594 2.666 0 40 JFAB COc1cc(N2C[C@@H](C(=O)NC[C@@H](c3cccc(F)c3)N(C)C)CC2=O)cc(OC)c1OC 43729330 ABBIVUJFWKDWPV-LPHOPBHVSA-N 459.518 2.624 0 40 JFAB COc1ccc(NC(=O)c2cn(C)nc2S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1 49400442 BXFZVQYXKKDQHN-UHFFFAOYSA-N 489.985 2.845 0 40 JFAB Cc1cccc(N2CCN(S(=O)(=O)c3nn(C)cc3C(=O)Nc3cccc(F)c3)CC2)c1C 67338160 CPFZMAPNWPNIPB-UHFFFAOYSA-N 471.558 2.939 0 40 JFAB COC(=O)COc1cc(Br)c(/C=c2\sc3nc4ccccc4n3c2=O)cc1OC 105315819 XFTBMUAOPDDFCJ-IUXPMGMMSA-N 475.320 2.780 0 40 JFAB COC(=O)[C@H]1CC[C@@]2(O)[C@@H]3CC[C@]4(O)C[C@@H](OC(C)=O)CC[C@]4(COC(C)=O)[C@H]3CC[C@]12C 118923329 LGILGNKVRXMEMW-ZSVPYBGVSA-N 466.571 2.523 0 40 JFAB COc1ccc(C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)NCc2c(OC)cccc2OC)C1 222547320 RZPDNMNVGXXPKO-QGZVFWFLSA-N 462.568 2.738 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 223655680 FNMRGCDCAYORGV-KRWDZBQOSA-N 496.029 2.976 0 40 JFAB CCOc1ccccc1N(CCCC(=O)NCCOc1cccc(OC)c1)S(C)(=O)=O 224699037 KYMDISRAVORGDS-UHFFFAOYSA-N 450.557 2.835 0 40 JFAB O=C(NC[C@H]1COc2ccccc2O1)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 225264732 VKKBTOAOJBAQGF-IBGZPJMESA-N 464.971 2.838 0 40 JFAB CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 225432206 YHLPPURWVDKDLF-VQTJNVASSA-N 459.612 2.827 0 40 JFAB CCC[C@]1(C(=O)OC)N[C@H](c2ccc(OC)cc2OC)[C@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]21 245230374 QDNNJANLDZUYRT-IFOBJOEFSA-N 496.516 2.595 0 40 JFAB CN1CCN(C(=O)C[C@H]2CN(C(=O)COc3cccc(F)c3)CC[C@@H]2Oc2ccc(F)cc2)CC1 257224025 DZYSHJLZMLOMKI-CYFREDJKSA-N 487.547 2.804 0 40 JFAB CCOCC(=O)N1CCC[C@](COc2cccc(Cl)c2)(CC(=O)N2CCN(C)CC2)C1 257237251 HFTJUFCHUNSOPU-QHCPKHFHSA-N 451.995 2.528 0 40 JFAB CNc1nc([C@@H]2CCCCN2C(=O)CCn2ncc3ccccc32)nc2c1CCN(C(C)=O)C2 257289381 PYIXMLYLZAOZOC-QFIPXVFZSA-N 461.570 2.917 0 40 JFAB COc1ccc(C2=NO[C@@](C)(C(=O)N3CCC[C@@](C(=O)N(C)C)(c4ccccn4)C3)C2)cc1 257327676 XCFYOQUFEYCACL-RPBOFIJWSA-N 450.539 2.622 0 40 JFAB Cc1cccc(CN(C(=O)CN(c2ccccc2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1 260863428 BXQJXZOBAUHWSC-HXUWFJFHSA-N 459.612 2.951 0 40 JFAB O=C([C@@H]1CN(Cc2cccc(OCCO)c2)CC12CCOCC2)N1CCCC(F)(F)CC1 585101885 HWFWFHJBLJFXDK-NRFANRHFSA-N 452.542 2.934 0 40 JFAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N2CCOCC2)C12CN(Cc1ccc(-n3ccnc3)cc1)C2 1549174899 UQDBIXHEOQBJFX-SANMLTNESA-N 499.615 2.934 0 40 JFAB CSCC[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)NC[C@]1(O)CCC[C@H]1C 1556790452 KYPWGWYKZQSLJM-QGCDCVKKSA-N 450.626 2.907 0 40 JFAB Cc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2C(=O)CSc1nnnn1-c1ccc2c(c1)OCO2 1088417 NJOVNBSOIMLIGF-IEBWSBKVSA-N 464.551 2.626 0 40 JFAB Cc1cc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n2c2ccccc12 1924413 ARUBWGOROCBYKV-UHFFFAOYSA-N 497.602 2.943 0 40 JFAB CCOC(=O)CSc1nnc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCC3)c2)s1 2586484 YLELDNHXRWECKX-UHFFFAOYSA-N 470.598 2.539 0 40 JFAB CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)Nc2ccc(C(C)=O)cc2)ccc1F 3275349 FOJCFLAOJKKLLP-UHFFFAOYSA-N 450.488 2.854 0 40 JFAB NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)cc1 3303043 CSODINWZVFTXTI-UHFFFAOYSA-N 476.514 2.982 0 40 JFAB COc1ccccc1-c1ccnc(N[C@H]2CO[C@@H]3[C@@H](NC(=O)c4ccc(N(C)C)cc4)CO[C@H]23)n1 5398752 FLZYSNASAYKGES-NEUULRRLSA-N 475.549 2.595 0 40 JFAB biogenic,in-vitro CC[C@@H](C(=O)NCc1ccccc1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(C)c1 6631881 UDEKOWUOPBWQLD-KRWDZBQOSA-N 451.552 2.874 0 40 JFAB COc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@H](NC(=O)NC(C)C)[C@H]2C(=O)N3)c(OC)c1 8296638 LKWNWABVNMUDDB-FPOVZHCZSA-N 452.511 2.614 0 40 JFAB biogenic,in-vitro COc1cc2c(c3oc(=O)c(CC(=O)N4CCN(c5ncccn5)CC4)c(C)c13)CCC(C)(C)O2 8765490 DHAFUAVSBJHEJE-UHFFFAOYSA-N 478.549 2.895 0 40 JFAB biogenic O=C(CSc1nnnn1-c1ccc(OC(F)(F)F)cc1)N1CCN(C(=O)c2cccs2)CC1 8923723 NWBZZARZTSPBGD-UHFFFAOYSA-N 498.512 2.699 0 40 JFAB COc1cccc(NC(=O)[C@H](OC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)c2ccccc2)c1 9032347 BHOYJTFTCQBQPT-JOCHJYFZSA-N 459.458 2.622 0 40 JFAB CCN(Cc1ccccc1)C(=O)COC(=O)c1cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c1 9443346 OJGMLZADLONUAL-UHFFFAOYSA-N 471.462 2.668 0 40 JFAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)CN2C(=O)NC3(CCCCC3)C2=O)cc1 9446549 XCZWZXUOGZMLNX-UHFFFAOYSA-N 478.549 2.861 0 40 JFAB C[C@@H](NC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)c1ccc(-n2cncn2)cc1 9575416 ABIKAVGTGMMZFK-MRXNPFEDSA-N 451.508 2.830 0 40 JFAB CSCC[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(N2CCOCC2)cc1 9596126 FOVXZXUWSOOUNP-FQEVSTJZSA-N 467.588 2.701 0 40 JFAB CCOC(=O)c1ccc(NC(=O)[C@@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c(C)c1 10447335 QZNIIXUJWAYWJL-OAHLLOKOSA-N 462.524 2.736 0 40 JFAB C[C@H](Sc1nnc(N2CCOCC2)n1C1CC1)C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21 11377692 RAWOUTBNWBTRAM-LBPRGKRZSA-N 496.515 2.934 0 40 JFAB C[C@H]1CCCN(S(=O)(=O)c2ccc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2)C1 12691280 ASBMUWMQVKMXJO-IBGZPJMESA-N 485.606 2.794 0 40 JFAB Cc1ccc(N(CC(=O)NC2CCCC2)C(=O)C[S@](=O)CC(=O)Nc2ccc(F)cc2)cc1 12709257 ROVCMCRXEORIKI-XIFFEERXSA-N 473.570 2.913 0 40 JFAB CC(C)[C@@H](CNS(=O)(=O)c1cc(Br)ccc1Br)N1CCOCC1 12771946 NBLLBNQLRQLQFG-CQSZACIVSA-N 470.227 2.847 0 40 JFAB O=C(NC1CC1)[C@H](c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1 12797751 WKBFISZUUUCWSY-FQEVSTJZSA-N 469.941 2.944 0 40 JFAB O=C(CN1C(=O)C(=O)c2ccccc21)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1 12881170 LQAHFKYUSGNKHX-UHFFFAOYSA-N 474.542 2.879 0 40 JFAB O=C(NCc1ccc(OCC(F)(F)F)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 12891115 GGXJGFYQNUPGST-UHFFFAOYSA-N 458.458 2.579 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)CSc2nnc(CSC)o2)c1 12926667 VXRSVBWHHGTMAP-UHFFFAOYSA-N 460.603 2.703 0 40 JFAB CCOC(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@H]1c1ccc(Br)cc1 13122818 XYWQSIBHNDGVKY-INIZCTEOSA-N 481.324 2.560 0 40 JFAB COc1ccc([C@H](c2nnnn2Cc2cccs2)N2CCN(C(=O)c3ccco3)CC2)cc1 13505307 RKHGZWRVFTUECR-OAQYLSRUSA-N 464.551 2.932 0 40 JFAB COc1cc2cc(C(=O)NCCC(=O)Nc3ccc4c(c3)OCO4)n(C)c2c(OC)c1OC 13723933 IXLUJLRACQDIPS-UHFFFAOYSA-N 455.467 2.691 0 40 JFAB C[C@H](C(=O)NCCc1ccc(S(N)(=O)=O)cc1)N(C)Cc1ccccc1N1CCCCC1 15103897 YSQNKGOODNSPMG-LJQANCHMSA-N 458.628 2.504 0 40 JFAB O=C1[C@@H]2[C@@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1Cc1ccccc1 16012965 TZVJECOHDLDMLO-IQXSCUCBSA-N 471.488 2.695 0 40 JFAB COc1ccc(-c2nnc(S)n2CC(=O)NC[C@H](c2ccc(F)cc2)N2CCOCC2)cc1 18047161 YCWIMHRPXIUHPC-HXUWFJFHSA-N 471.558 2.571 0 40 JFAB Cn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCC(=O)Nc1nc2ccccc2s1 18201324 MOXACGIDZNAPOZ-UHFFFAOYSA-N 482.547 2.814 0 40 JFAB O=C(O)[C@@H](c1c[nH]c2cc(OCc3ccccc3)ccc12)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 20677627 AJHSMUSJBIUUSD-NTKDMRAZSA-N 483.590 2.677 0 40 JFAB O=C1C[C@@H](N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C(=O)N1c1ccc(Cl)cc1 21817404 CHMOQPCSDMZJLO-GOSISDBHSA-N 468.362 2.632 0 40 JFAB COc1ccc(S(=O)(=O)NCCc2ccc(S(=O)(=O)NC3CCCCC3)cc2)cc1 22227794 WUVIXUSPTYDNRF-UHFFFAOYSA-N 452.598 2.827 0 40 JFAB CN1CCN(CCCNC(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)CC1 22934960 BVBLWBKENSYGAN-UHFFFAOYSA-N 479.046 2.674 0 40 JFAB COc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)NC[C@H](c2ccsc2)N(C)C)cc1 23133132 QESYPTLGFLSUHH-VQTJNVASSA-N 453.630 2.869 0 40 JFAB C[C@H]1C[C@H](C)CN(C(=O)CN2CCN(CC(=O)N(C)Cc3ccccc3Br)CC2)C1 23256757 RGBGVQCHYAUFAG-OALUTQOASA-N 479.463 2.530 0 40 JFAB COc1ccc2c(c1OC)C(=O)O[C@@H]2NC1N2CC3(C)CN1CC(C)(C2)C3c1ccc2c(c1)OCO2 32123980 RAJSWMOGCZCSQW-KKCPBUIDSA-N 493.560 2.916 0 40 JFAB biogenic CCN(Cc1nc2ccccc2c(=O)[nH]1)Cc1nnc(C(=O)NCc2ccc(F)cc2)s1 32803993 CNIURVVNJCYLSE-UHFFFAOYSA-N 452.515 2.866 0 40 JFAB CCOc1ccc(NC(C)=O)cc1S(=O)(=O)N1CCN(c2cc(C)nc(C(C)C)n2)CC1 32811100 OULGCTIHJWSQNP-UHFFFAOYSA-N 461.588 2.776 0 40 JFAB Cc1[nH]c2ccccc2c1C(=O)[C@H](C)OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCOCC1 32945500 BKOZFMDPMMGZNH-KRWDZBQOSA-N 499.589 2.991 0 40 JFAB O=C(Cn1nc2c3sc(N4CCCC4)nc3ncn2c1=O)Nc1cccc(Br)c1 33309141 FOLDOIWTTWPUTL-UHFFFAOYSA-N 474.344 2.502 0 40 JFAB CCOC(=O)c1sc(NC(=O)N2CCCC[C@H]2CCNS(C)(=O)=O)c(C(=O)OCC)c1C 40151590 QAVORQCHVWWROF-AWEZNQCLSA-N 489.616 2.736 0 40 JFAB O=C(CS(=O)(=O)Cc1cccc(Br)c1)NCc1cccc(Cn2ccnc2)c1 58283382 OJIGITCHEWMLAI-UHFFFAOYSA-N 462.369 2.925 0 40 JFAB COc1ccc(-c2csc3nc(C)nc(N4CCN([C@@H]5CCS(=O)(=O)C5)CC4)c23)cc1OC 62264280 SSPGRCIUGJJMEC-QGZVFWFLSA-N 488.635 2.993 0 40 JFAB COc1cccc(C(=O)Cn2nc3n(Cc4ccc(F)cc4)c(=O)c4ccccc4n3c2=O)c1 64860617 HMVGYPDPACPKQC-UHFFFAOYSA-N 458.449 2.890 0 40 JFAB COc1cccc(CNC(=O)Cn2c(-c3ccc(Cl)cc3)nc(C)c(CCO)c2=O)c1OC 67300640 XSDLSJOILMFMAO-UHFFFAOYSA-N 471.941 2.741 0 40 JFAB C[C@@H](C(=O)OCC(CO)(CO[N+](=O)[O-])CO[N+](=O)[O-])c1ccc(-c2ccccc2)c(F)c1 68605411 FPFQTDREKABUAX-CQSZACIVSA-N 452.391 2.535 0 40 JFAB COc1ccc(C2=NO[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(c6ccc(OC(C)=O)cc6)C(=O)[C@H]54)[C@@H]23)cc1OC 100204960 TVMGXNWVTCMLQN-ZVOFQLAMSA-N 476.485 2.804 0 40 JFAB COc1cc(OC)cc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5ccccc5Cl)no4)[C@H]3C2=O)c1 101262228 FLYJHLXZEKLKMA-ZWKOTPCHSA-N 468.857 2.901 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 223028675 MLAMMABSNSEWGY-QFIPXVFZSA-N 459.612 2.931 0 40 JFAB Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)s1 223506691 NYBNEYDYZHRRJR-UHFFFAOYSA-N 461.544 2.749 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 223615266 ZSMSSSPUDCNYMN-LJQANCHMSA-N 459.612 2.877 0 40 JFAB COc1ccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)[C@@H](C)C(=O)NCC(C)C)cc1 224475494 MAPHWKVXQJFJPI-FQEVSTJZSA-N 489.638 2.814 0 40 JFAB COc1ccc(OCCNC(=O)[C@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3ccccc3O2)cc1 224515155 NNMZVMVDBGVNNJ-XMMPIXPASA-N 498.557 2.855 0 40 JFAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 225540971 WPAZLRDFNXSWFK-WIYYLYMNSA-N 485.606 2.862 0 40 JFAB Cc1ccc(-c2nnc(NC(=O)c3cccc(S(=O)(=O)N4CCN(C)CC4)c3)s2)cc1 225579738 DGHYQYQSJBTDRH-UHFFFAOYSA-N 457.581 2.702 0 40 JFAB CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2cccc(-c3nc(C)cc(=O)[nH]3)c2)c(C)c1 226054408 HEHRUJIYUYRUID-UHFFFAOYSA-N 470.551 2.760 0 40 JFAB COc1ccc(OC)c([C@@H](C)NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)c1 260798442 UBWCOLGILCVOSH-CWTRNNRKSA-N 454.932 2.762 0 40 JFAB CCOc1ccc(N([C@H](C)C(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)cc1 260926609 JCEGVOJDZJMXDR-HZPDHXFCSA-N 468.597 2.521 0 40 JFAB CCOCCCNC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1 408588129 CLFJQYOLFWYHJL-LJQANCHMSA-N 469.401 2.882 0 40 JFAB CCOc1ccc(C(=O)N2CCN(c3ccccc3OC)CC2)cc1S(=O)(=O)N1CCCC1 408698665 RBAHKALAOSYFKQ-UHFFFAOYSA-N 473.595 2.841 0 40 JFAB COCCCN1C(=O)S/C(=C/c2ccc(OCC(=O)O)c(I)c2)C1=O 409244707 HOPBHIQMRHROMP-MDWZMJQESA-N 477.276 2.827 0 40 JFAB CCCCCNC(=O)COc1ccc(S(=O)(=O)NCCc2ccc(OC)c(OC)c2)cc1 409252453 RXSFGSWJVBCHGB-UHFFFAOYSA-N 464.584 2.910 0 40 JFAB Cc1cccn2cc(COc3ccccc3C(=O)Nc3cccc(C(=O)NCC(N)=O)c3)nc12 513018914 WEFPZYAHFPOQRN-UHFFFAOYSA-N 457.490 2.689 0 40 JFAB COc1cc(CN2CCOC[C@@](O)(COc3ccc(F)c(F)c3)C2)ccc1OCCn1ccnc1 585282108 XURYMXVKDDIVQL-RUZDIDTESA-N 489.519 2.891 0 40 JFAB O=C1NC[C@@]2(CCCCCOc3ccc(Cl)cc31)CCCN(C(=O)CN1CCOCC1)C2 643559575 YQHVWZBIUOBFHX-XMMPIXPASA-N 464.006 2.964 0 40 JFAB CNC(=O)C12CCCCN(C(=O)c3c(C)noc3C)CCOc3ccccc3C(=O)N(CC1)CC2 643574140 FFUFTPLSPLPUAE-UHFFFAOYSA-N 482.581 2.965 0 40 JFAB Cc1ccc2c(c1C)NC(=O)[C@@]21N[C@@H](CCC(=O)O)[C@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]21 2127337 HSQYHTRAVXDHOS-XVIHEJCXSA-N 481.936 2.742 0 40 JFAB biogenic C[C@@H]1CN(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Cl)cc2)C3=O)C[C@@H](C)O1 3294946 UAUDAAZUSUNGPS-ZIAGYGMSSA-N 456.882 2.933 0 40 JFAB CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)NCCc2ccc(Cl)cc2Cl)cc1 3319322 UPGZHXLLQSYRPT-UHFFFAOYSA-N 459.351 2.759 0 40 JFAB C[C@@H]1CCCCN1C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 3433766 GFQUEPCUKSGGSC-GOSISDBHSA-N 456.564 2.991 0 40 JFAB O=C(CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O)NCc1ccc2c(c1)OCO2 3502871 LIBZBTPSAPUPNL-AREMUKBSSA-N 457.486 2.722 0 40 JFAB COc1ccc(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2cc(C)on2)c(OC)c1 4356172 WDPKGADBRBIENA-UHFFFAOYSA-N 458.515 2.811 0 40 JFAB COc1ccc(CCn2c(=O)c3cccnc3n(CC(=O)Nc3cccc(C)c3)c2=O)cc1OC 8604902 YERHCGOGLLGYOD-UHFFFAOYSA-N 474.517 2.765 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 8765596 CTWDBGCXAHMOCH-FJWZAKCXSA-N 494.569 2.824 0 40 JFAB Cc1ccc(Cn2c(=O)c3ccccc3n3c(SCC(=O)NC(=O)NCC(C)C)nnc23)cc1 9283552 VGEKSDZZCFYQFR-UHFFFAOYSA-N 478.578 2.975 0 40 JFAB COCCCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1 9493577 IXDXQOCYYJZUNK-UHFFFAOYSA-N 482.002 2.843 0 40 JFAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(c3ccccc3)CC1)n2CCSc1ccccc1 9518909 XHESKLMSAXLWTA-UHFFFAOYSA-N 462.579 2.542 0 40 JFAB O=C(CSc1n[nH]c(=O)n1C[C@H]1CCCO1)Nc1nc2ccc(Br)cc2s1 9669846 AVRITGHVNPFRFV-SNVBAGLBSA-N 470.374 2.853 0 40 JFAB CCn1c(SCC(=O)N[C@H](C)c2ccco2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9836817 CKEWBGDCYIUBNI-OAHLLOKOSA-N 478.596 2.640 0 40 JFAB COc1ccccc1OCCN1C(=O)[C@@]2(SC(NC(C)=O)=NN2C(C)=O)c2cc(C)cc(C)c21 9925781 WVLKPGOEXUEMID-DEOSSOPVSA-N 482.562 2.893 0 40 JFAB Cc1nc(S[C@@H](C)C(=O)N2CCCc3ccccc32)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1 10525596 FSKALDXCKUWCBU-HNNXBMFYSA-N 467.595 2.915 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCCOc1ccc2ccccc2c1 10996278 QTPSKHSILBCKGR-UHFFFAOYSA-N 470.547 2.678 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3)c(=O)n2[C@@H]1c1ccc(O)cc1 12412449 ZOPQVKQZJWDVGK-UBXANZILSA-N 450.516 2.513 0 40 JFAB C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)N[C@H](c3cccc(F)c3)c3nccn3C)c2)C[C@@H](C)O1 12520313 OKCNAVSJGKDNQA-DRSNIGMVSA-N 486.569 2.877 0 40 JFAB C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N5C[C@H](O)C[C@H]5C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 12858000 QHCQNAGGXZTXNU-NIKJQVEESA-N 498.620 2.733 0 40 JFAB biogenic Cn1c(=O)c2c(SCC(=O)Nc3cccc(Br)c3)nc(C(C)(C)C)nc2n(C)c1=O 12875614 RJDUJYBYAQMDKU-UHFFFAOYSA-N 492.399 2.818 0 40 JFAB CCOc1ccc(NC(=O)CN(C)C(=O)CSCC(=O)Nc2cc(C)on2)cc1OCC 13011479 NRCVIMHJQXKVQS-UHFFFAOYSA-N 464.544 2.549 0 40 JFAB O=C(c1nn(Cc2ccccc2)c(=O)c2ccccc12)N1CCN(S(=O)(=O)c2ccccc2)CC1 13096937 ASZPYNAZGCLVCD-UHFFFAOYSA-N 488.569 2.592 0 40 JFAB Cc1csc(NC(=O)CCC(=O)N(CC(=O)NC2CCCC2)Cc2ccc3c(c2)OCO3)n1 13505657 AZKBJAGQCKYEEP-UHFFFAOYSA-N 472.567 2.987 0 40 JFAB Cc1ccc(Cn2nnc3c(=O)[nH]c([C@H]4CCCN(S(=O)(=O)c5cccs5)C4)nc32)cc1 13997831 FWGWZVFLNHTPGR-INIZCTEOSA-N 470.580 2.501 0 40 JFAB CCOC(=O)C1=C(COC(=O)c2c(C)nsc2NC)NC(=O)N[C@@H]1c1ccc(OC)cc1 14227623 YLNMZDFKAACBMJ-QGZVFWFLSA-N 460.512 2.530 0 40 JFAB COc1ccc(C(=O)N2CCN(Cc3nc(=O)c4c5c(sc4[nH]3)CCCC5)CC2)cc1OC 15972813 JECBAUWJWLZFHR-UHFFFAOYSA-N 468.579 2.839 0 40 JFAB Cn1c(=O)c2c(SCc3nc(-c4ccc(F)cc4)no3)nc(C(C)(C)C)nc2n(C)c1=O 21114530 QYJJGXSWKTUFAD-UHFFFAOYSA-N 456.503 2.806 0 40 JFAB COc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCC(=O)Nc3nc4c(s3)CCC4)cc2)cc1 23040849 CFCCOJCGTVGZJS-UHFFFAOYSA-N 486.575 2.810 0 40 JFAB CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(Cn4ccnc4)c3)CC2)o1 25180737 LKADVRQMXLIGIW-UHFFFAOYSA-N 486.550 2.741 0 40 JFAB COc1ccc(COC[C@H](O)CN2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)cc1 25571920 JVCRIFIKDIMTDL-JOCHJYFZSA-N 462.612 2.703 0 40 JFAB Cc1ccccc1-c1noc(CN2CCN(CN3C(=O)N[C@@]4(CCCC[C@H]4C)C3=O)CC2)n1 31784143 GEMRLHHIADMWAR-HOYKHHGWSA-N 452.559 2.621 0 40 JFAB COCCNC(=O)CSc1ccccc1C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 32998232 IWQKHUWKYZZFOL-UHFFFAOYSA-N 491.635 2.968 0 40 JFAB Cc1cc(C)c(S(=O)(=O)NCCN2CCN(S(=O)(=O)c3cc(C)c(C)cc3C)CC2)cc1C 35241721 WVSZCUABOCZGQI-UHFFFAOYSA-N 493.695 2.822 0 40 JFAB COc1cc(/C=c2\sc3n(c2=O)[C@@H]2c4ccccc4O[C@](C)(N=3)[C@@H]2C(C)=O)ccc1OC(F)F 35982204 ALLPJLCWFDWYQA-HCDGPFNXSA-N 486.496 2.885 0 40 JFAB COCCCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(Br)cc2C)c1=O 44841170 PNVBFVJZIFXSLQ-UHFFFAOYSA-N 460.328 2.909 0 40 JFAB Cn1c(=O)c2c(nc(CN3CCN(c4ccccc4F)CC3)n2Cc2ccc(Cl)cc2)n(C)c1=O 57120632 NXEVVUALXUVGBD-UHFFFAOYSA-N 496.974 2.597 0 40 JFAB COc1ccc2cc(CN(Cc3cccs3)Cc3nnnn3C[C@H]3CCCO3)c(=O)[nH]c2c1 57607804 ZFZQKXMBRAMFFK-LJQANCHMSA-N 466.567 2.966 0 40 JFAB Cc1ccc(NC(=O)[C@@H](C)N2CC[C@H](Nc3ccccc3)C2)cc1S(=O)(=O)N1CCOCC1 71862785 DJZSIRJFOUSZPH-KNQAVFIVSA-N 472.611 2.529 0 40 JFAB O=C(c1ccc2c(=O)n(Cc3cccs3)c(=O)[nH]c2c1)N1CCN(c2ccccc2F)CC1 72328372 WBGVEOQOXVMULT-UHFFFAOYSA-N 464.522 2.901 0 40 JFAB COc1ccc([C@H]2[C@@H](C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c3ccccc3C(=O)N2C)cc1 95479632 CXAKGPODUMBUCD-ZEQRLZLVSA-N 493.585 2.612 0 40 JFAB CC(C)n1cnc([C@H]2CN(C(=O)c3ccccn3)c3ccc(C(=O)N4CCC(O)CC4)cc32)n1 96156424 CEJNGBHRJYBZMT-FQEVSTJZSA-N 460.538 2.643 0 40 JFAB CC(=O)OC(OC(C)=O)[C@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)[C@@H]12 100173764 DIPYURAAKXFSKI-DEXNDLTESA-N 473.787 2.624 0 40 JFAB CCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3[nH]c(N4CCCC[C@@H]4CC)nc(=O)c32)cc1 139108845 VGKIJSAOHFWQPI-DLBZAZTESA-N 467.526 2.780 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 223445625 QPSRXBMZBXKLAQ-JOCHJYFZSA-N 493.601 2.934 0 40 JFAB CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O 223497998 YYFBYZLARDCMNO-QHCPKHFHSA-N 489.638 2.837 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NCCOc1cccc2ccccc12 223574931 VJGKWJNMUUHENY-UHFFFAOYSA-N 498.601 2.997 0 40 JFAB Cc1ccc(CN(C(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)[C@H](C)C(=O)NCC(C)C)cc1 224198978 LHESYORIFHDYBJ-FCEUIQTBSA-N 453.583 2.826 0 40 JFAB COc1cccc(O[C@@H](C)C(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1 224399045 AGLDAOULELYFET-SFHVURJKSA-N 462.568 2.832 0 40 JFAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 225714850 ZCVGHZNMAVPOIR-QFIPXVFZSA-N 459.612 2.948 0 40 JFAB O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)C(c2ccccc2)c2ccccc2)C1)Nc1ccccc1 408654633 KPNVMAYNBSVHDV-OAQYLSRUSA-N 471.513 2.880 0 40 JFAB COc1ccc(NC(=O)C(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1Cl 408713000 FRCWEUGICHDGJA-UHFFFAOYSA-N 465.959 2.778 0 40 JFAB COC(=O)c1c(NC(=O)CN(c2ccc(OC)cc2OC)S(C)(=O)=O)sc2c1CCCC2 409112386 CJNMNWDGUDMQFS-UHFFFAOYSA-N 482.580 2.835 0 40 JFAB COc1cc(CN(C)C[C@]2(O)CCN(c3ncccn3)C2)ccc1OCCN1CCC(C)CC1 585272960 NUQZKOHJJDJJQS-AREMUKBSSA-N 469.630 2.669 0 40 JFAB CC(C)C[C@@H]1NC(=O)C2(CCCCOC[C@@H](C)NC1=O)CCN(Cc1cncs1)CC2 643576018 DMJFLWLEFQSWPR-QUCCMNQESA-N 450.649 2.961 0 40 JFAB CC(C)CN1CC(=O)N2CC[C@@H](CC(=O)N3CC[C@@H](O)C3)[C@@H](C=CCOc3ccccc3C1)C2 958317816 PMMOIWIJDLWVRF-WPFOTENUSA-N 469.626 2.541 0 40 JFAB O=C(N/N=C1/C(=O)Nc2ccccc21)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 844817 QEPSCJYJJOUHIT-XDHOZWIPSA-N 454.442 2.659 0 40 JFAB CC(=O)c1c(C)[nH]c(C(=O)COC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c1C 2658290 FRFYFTQFVDXPDQ-UHFFFAOYSA-N 452.554 2.722 0 40 JFAB O=C(NCCN1CCOCC1)c1cccc(S(=O)(=O)Nc2cc(Cl)ccc2Cl)c1 3212882 PSEDXSASPFTIEK-UHFFFAOYSA-N 458.367 2.856 0 40 JFAB COc1ccc(NS(=O)(=O)c2ccc3oc(SCC(=O)N4CCOCC4)nc3c2)cc1 3233444 GVVFKLZRXGCNQH-UHFFFAOYSA-N 463.537 2.588 0 40 JFAB CC(=O)Oc1cc(C(=O)OCC(=O)N[C@H]2CCCc3ccccc32)cc(OC(C)=O)c1OC(C)=O 8705222 BNLGQVKBOJSEAF-FQEVSTJZSA-N 483.473 2.813 0 40 JFAB C[C@@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)n1C 8756980 IAKZSUBJVRTTFD-GOSISDBHSA-N 464.595 2.747 0 40 JFAB Cc1ccccc1OCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 8894677 CAFFEZKAMMAECA-UHFFFAOYSA-N 459.568 2.634 0 40 JFAB COc1ccc(NS(=O)(=O)c2ccc(O)c(NS(=O)(=O)c3ccc(NC(C)=O)cc3)c2)cc1 9127666 RSHOXYOEKXQMNK-UHFFFAOYSA-N 491.547 2.961 0 40 JFAB O=C(CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(F)cc1)Nc1cccc(Cl)c1 9382030 ABDPYUTUNWQZNS-UHFFFAOYSA-N 486.916 2.758 0 40 JFAB COc1ccc(C2=NN(C(=O)CN3C(=O)c4ccccc4S3(=O)=O)[C@@H](c3ccco3)C2)cc1 9417914 DPUFLLODEHUOCO-LJQANCHMSA-N 465.487 2.811 0 40 JFAB NS(=O)(=O)c1cccc(NC(=O)CSc2nnc(COc3ccccc3Cl)o2)c1 9491367 OHJNMTWPPHIGJQ-UHFFFAOYSA-N 454.917 2.680 0 40 JFAB Nc1nc(SCC(=O)N2CCCc3ccccc32)[nH]c(=O)c1NC(=O)c1ccccc1F 9518082 MRVOIVWKTJOJSW-UHFFFAOYSA-N 453.499 2.815 0 40 JFAB COc1cccc(C(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)c1OC 9539852 ACVCRDVHTBKCCG-UHFFFAOYSA-N 476.551 2.982 0 40 JFAB O=C1Nc2ccccc2S[C@H]1CC(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 9579456 WVGWCTZZLGEGQS-IBGZPJMESA-N 463.556 2.552 0 40 JFAB CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 9628042 CCVIMGRYTCQVGC-KRWDZBQOSA-N 487.578 2.925 0 40 JFAB CCOC(=O)CCn1c(=O)c2c(nc3n(-c4cccc(Cl)c4C)c(C)c(C)n23)n(C)c1=O 9829505 AJXLBGGRZDTXFP-UHFFFAOYSA-N 457.918 2.670 0 40 JFAB C[C@H](NC(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCCC3)=NC2=O)cc1)c1ccccn1 9911786 YGLZZMYUWDWIGT-HNAYVOBHSA-N 451.552 2.995 0 40 JFAB C[C@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)Nc3ccccc3Br)cc2)C1=O 11904100 JRSZKRNBCYXKBR-NSHDSACASA-N 459.343 2.562 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(NS(=O)(=O)c3ccc(Br)cc3)CC2)cc1 12773342 AAVWKKWMAKPRBQ-UHFFFAOYSA-N 489.413 2.589 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)CC2)cc1OC 12803441 WKTPEVVUEVVEQS-MRXNPFEDSA-N 490.578 2.753 0 40 JFAB CSCC[C@H](NC(=O)c1ccccc1Br)C(=O)NCC(C)(C)N1CCOCC1 12859463 ZMMKKLUOSARCSE-KRWDZBQOSA-N 472.449 2.528 0 40 JFAB O=C(CN1CCN(S(=O)(=O)Cc2ccccc2)CC1)Nc1ccccc1Br 12886816 MHUOJOLZVPEQJF-UHFFFAOYSA-N 452.374 2.535 0 40 JFAB COCCN(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NC1CCCCC1)c1cccnc1 13506544 HTECJLRUOVEJCG-OAQYLSRUSA-N 458.584 2.538 0 40 JFAB O=C(COC(=O)c1ccc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)cc1)Nc1ccc2c(c1)OCCO2 13579040 CCLIBZMLLZELEI-RTBURBONSA-N 480.473 2.859 0 40 JFAB O=C1C[C@@H](N2CCC3(CC2)C(=O)NCN3c2ccccc2)C(=O)N1c1ccc(F)c(Cl)c1 14010912 KCAUQAGHCLLZDG-LJQANCHMSA-N 456.905 2.540 0 40 JFAB Nc1nonc1C(=O)NCCNCc1cc(Br)ccc1OCc1cccs1 15356871 OZADEECTCGZIPO-UHFFFAOYSA-N 452.334 2.574 0 40 JFAB CCCN(C(=O)c1ccc(OCC(=O)Nc2ccc(F)cc2)c(OC)c1)[C@H]1CCS(=O)(=O)C1 15972587 FCQILTNFXBEKJH-IBGZPJMESA-N 478.542 2.891 0 40 JFAB CCc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)S(C)(=O)=O 20489943 XBAZOTYPNZTLCV-UHFFFAOYSA-N 488.591 2.850 0 40 JFAB CCCCn1c(=O)n(CC(=O)Nc2cccc(C(C)=O)c2)c(=O)c2c1ncn2Cc1ccco1 20988540 OKYGSJRWSJTOTA-UHFFFAOYSA-N 463.494 2.642 0 40 JFAB CN(C(=O)COC(=O)c1ccccc1Cc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 21977696 DAIYRHITTHKAPH-UHFFFAOYSA-N 498.539 2.578 0 40 JFAB CC(C)[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N1CCN(CC(=O)N2CCCCC2)CC1 22697549 RELZLEPXPNUMGQ-LWSGHJBASA-N 472.674 2.500 0 40 JFAB COc1ccc(NC(=O)c2ccccc2NC(=O)CN2CCCN(CC(=O)NC(C)(C)C)CC2)cc1 22782057 IRRTVCJBYXXSIP-UHFFFAOYSA-N 495.624 2.808 0 40 JFAB CCc1c(C)nc2cc(-c3cc(OC)cc(OC)c3)nn2c1N1CCN(CCN2CCOCC2)CC1 22797713 NCMYNTLEKUREPY-UHFFFAOYSA-N 494.640 2.739 0 40 JFAB Cc1ccc(S(=O)(=O)NCCNC(=O)[C@@H](NC(=O)c2ccccc2)c2ccccc2)cc1 28003514 NXIAKCMKHFESMP-QFIPXVFZSA-N 451.548 2.561 0 40 JFAB CCCCn1c(N)c(N(CC(C)C)C(=O)c2cc(Cl)c3c(c2)OCCO3)c(=O)[nH]c1=O 32531251 UVHYZZLRTRVVSV-UHFFFAOYSA-N 450.923 2.646 0 40 JFAB COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)N[C@@H](C)c2nc3ccccc3[nH]2)CC1 32738336 LTHALIRABRVTGH-HNNXBMFYSA-N 470.551 2.628 0 40 JFAB COc1ccc(NC(=O)C[C@@H](NC(N)=O)c2cccc(C)c2)cc1S(=O)(=O)N1CCCCC1 32796076 MUNQKSPKEFSBSH-LJQANCHMSA-N 474.583 2.916 0 40 JFAB CCc1ccccc1NC(=O)Cn1nc2n(C)c(=O)c3c(c(-c4ccccc4)cn3C)n2c1=O 33298034 JQGJUCXXEPKQPA-UHFFFAOYSA-N 456.506 2.555 0 40 JFAB CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1 34896829 UQZPBBYCGKDJGS-IBGZPJMESA-N 485.566 2.509 0 40 JFAB O=C(O)Cn1cc([C@H](C(=O)O)N2CCN(Cc3ccccn3)CC2)c2cc(Br)ccc21 36366499 DTBNBFDQJQBAIH-OAQYLSRUSA-N 487.354 2.827 0 40 JFAB Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N[C@H](Cc3ccccc3)C(N)=O)cc2)cc1C 48356029 XBVVHXTXBGQWQJ-JOCHJYFZSA-N 451.548 2.931 0 40 JFAB COc1ccc(CN2CC(=O)N(c3ccc(C(C)C)cc3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OC 55408761 CATZXBSEUGCMCJ-LEWJYISDSA-N 458.580 2.842 0 40 JFAB O=C(NCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1n[nH]c(=O)c2ccccc12 71887768 JBGNGVBMMNQZGW-UHFFFAOYSA-N 459.472 2.884 0 40 JFAB O=C(c1cccc(Cl)c1)N1CCN(C(=O)c2nnn3c2CO[C@@H](c2ccccc2)C3)CC1 97124855 RARUXTGQQFWJAD-HXUWFJFHSA-N 451.914 2.801 0 40 JFAB COc1ccc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5ccccc5Cl)no4)[C@@H]3C2=O)cc1OC 101271703 JPRHKWCBFXBGKZ-ROUUACIJSA-N 468.857 2.901 0 40 JFAB Cc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(Br)cc3)C2)c(C)c1 139064821 XKEOTFCFBXOXSE-MRXNPFEDSA-N 488.338 2.741 0 40 JFAB Cc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]4C[C@@H]([C@@H]5C(=O)N(CCC(=O)O)C(=O)[C@H]54)[C@@H]32)cc1 169702463 MKXYAQWMYZNEGM-LBEPIXGISA-N 470.572 2.693 0 40 JFAB CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 222913998 KHDWAMONGKIOQK-JOCHJYFZSA-N 459.612 2.827 0 40 JFAB CN(CC(=O)N(Cc1ccc(F)cc1)[C@@H](C(=O)NCc1ccco1)c1ccccc1)S(C)(=O)=O 223469361 BRNDLUUIJXARNY-HSZRJFAPSA-N 487.553 2.696 0 40 JFAB Cc1ccc(C(=O)NCc2ccc(CN3CCOCC3)cc2)cc1S(=O)(=O)N1CCCC1 224560136 VVBRBINVZDPFBH-UHFFFAOYSA-N 457.596 2.542 0 40 JFAB CCOc1ccc(N([C@@H](CC)C(=O)NCc2ccc(CN3CCOCC3)cc2)S(C)(=O)=O)cc1 224579921 UPBGBTRPSQCRQP-DEOSSOPVSA-N 489.638 2.779 0 40 JFAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 224757895 KANHTSJTTLHTBP-HXUWFJFHSA-N 489.569 2.550 0 40 JFAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225041928 GPYDUNGEBSCEKV-YUVXSKOASA-N 453.583 2.968 0 40 JFAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 225359609 WRKXXPLULOZZKH-QZTJIDSGSA-N 493.601 2.932 0 40 JFAB CC(=O)OC[C@@H]1O[C@H](Oc2cc(C(C)C)ccc2C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 253608963 XPSRJIDOWVLUTQ-LKTXNROYSA-N 480.510 2.580 0 40 JFAB Cc1ccc2nccc(N3CCC(O)(CN(C)C(=O)c4cccc(OCCCN)c4)CC3)c2n1 257242469 ICRXFRVHCHUFKZ-UHFFFAOYSA-N 463.582 2.769 0 40 JFAB COc1ccc(NC(C)=O)cc1CNC(=O)CN1C[C@H]2CC[C@H](Cc3cc(C)ncn3)[C@H]2C1 257323078 WIRIBNNWCDSWLI-DNVFCKCGSA-N 451.571 2.569 0 40 JFAB CCOc1ccccc1N(CC(=O)N(Cc1ccccc1C)[C@H](CC)C(=O)NC)S(C)(=O)=O 260863063 VFHVVHUHGYEMCU-HXUWFJFHSA-N 475.611 2.713 0 40 JFAB COc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O 260865954 CXWNNKLUUFHAJQ-GOSISDBHSA-N 493.601 2.790 0 40 JFAB CCOC(=O)C1=C(C)n2c(s/c(=C/c3ccco3)c2=O)=N[C@H]1c1ccc(O)c(OCC)c1 408731421 KKBKYVNPPMQIGH-YWFITGJYSA-N 454.504 2.605 0 40 JFAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)o3)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC 408936801 GCSSLCPCNQAUHC-WSDUQJHMSA-N 458.923 2.972 0 40 JFAB CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccccc1C(=O)OC 409344712 JTZRPOUCRZXGOI-UHFFFAOYSA-N 471.514 2.885 0 40 JFAB COc1c2c(cc3c1[C@H](c1c(O)n(-c4ccc(F)cc4)c(S)nc1=O)N(C)CC3)OCO2 1322983 LORQLYXYWVKRCK-QGZVFWFLSA-N 457.483 2.681 0 40 JFAB biogenic CCCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)cc1 1840354 SCZAJVWGZDBRJW-UHFFFAOYSA-N 476.624 2.684 0 40 JFAB Cc1c(NC(=O)[C@H](C)OC(=O)C[C@H]2Sc3ccccc3NC2=O)c(=O)n(-c2ccccc2)n1C 2620444 YQZBDSLRIRIKPW-HNAYVOBHSA-N 480.546 2.858 0 40 JFAB O=C(CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1)NCCN1C(=O)CSC1=O 3447703 YGMURUHOHSTSMM-UHFFFAOYSA-N 492.966 2.595 0 40 JFAB CCOC(=O)[C@@](O)(c1ccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)c(OC)c1)C(F)(F)F 4208919 YJCAURZMWREMKW-IBGZPJMESA-N 490.456 2.827 0 40 JFAB Cc1csc(CC(=O)N2CCN(C(=O)c3cccc(NS(=O)(=O)c4ccccc4)c3)CC2)n1 8706613 GOHADPJYTDUZFC-UHFFFAOYSA-N 484.603 2.779 0 40 JFAB CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1 9095810 YINHCWOINAFSEB-UHFFFAOYSA-N 475.596 2.872 0 40 JFAB COc1ccc(OC)c(N2C[C@@H](C(=O)Nc3ccccc3C(=O)NC[C@@H]3CCCO3)CC2=O)c1 9197180 BLOQLMONFOTKDG-WMZOPIPTSA-N 467.522 2.604 0 40 JFAB CCOC(=O)C1=C(COC(=O)c2ccc3nccnc3c2)NC(=O)N[C@@H]1c1ccc(OC)cc1 9267592 KUXUQRJQQMSFAH-OAQYLSRUSA-N 462.462 2.667 0 40 JFAB CN(C)S(=O)(=O)c1cccc(NC(=O)CNc2ccccc2I)c1 9338789 CFDKHGOQJQIVIS-UHFFFAOYSA-N 459.309 2.592 0 40 JFAB Cc1ccc(-n2c(SCCNC(=O)C(=O)N3CCOCC3)nnc2-c2ccccc2)cc1C 9403398 AQFWMVWSPZCJGQ-UHFFFAOYSA-N 465.579 2.618 0 40 JFAB COc1cc(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc(OC)c1OC 9410235 QXHAVLGKYRVKTG-UHFFFAOYSA-N 452.504 2.891 0 40 JFAB O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N(c1ccc(F)cc1)[C@@H]1C=CS(=O)(=O)C1 9415977 VIXZGODQLHPWFN-HXUWFJFHSA-N 478.567 2.958 0 40 JFAB COc1ccc(CN2C(SCC(=O)OCc3ccccc3)=N[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OC 9420240 WJEQNUJSXMASOI-MOPGFXCFSA-N 490.603 2.518 0 40 JFAB CCOC(=O)[C@H](NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)c1c(C)nn(-c2ccccc2)c1C 9480667 CPJYXYLEJUXVDV-JOCHJYFZSA-N 484.578 2.774 0 40 JFAB COc1ccc(CNC(=O)CN(Cc2ccco2)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 9509335 XIKZMIKQDYYJNY-UHFFFAOYSA-N 471.535 2.754 0 40 JFAB O=C(CSc1nnnn1C1CC1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 9819385 HGTHWGLWBTZFBV-UHFFFAOYSA-N 456.981 2.567 0 40 JFAB COc1cc(-c2nnc(NC(=O)CCCS(=O)(=O)c3ccccc3)o2)cc(OC)c1OC 10218279 CYVRMDZYIAATCO-UHFFFAOYSA-N 461.496 2.955 0 40 JFAB CCc1nnc(NC(=O)CSc2ncc(C(=O)Nc3ccc(C)c(C)c3)c(=O)n2C)s1 12236984 TUVXWIGRCGAKIM-UHFFFAOYSA-N 458.569 2.794 0 40 JFAB Cc1cc(NC(=O)C(=O)c2c[nH]c3ccccc23)n(-c2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)n1 12444302 ZYEWQEPPSLNEOQ-UHFFFAOYSA-N 478.472 2.906 0 40 JFAB O=C(O[C@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1)c1ccco1 12619971 PWVNFVZRVHTWRU-NRFANRHFSA-N 470.503 2.837 0 40 JFAB CCn1c(CSc2nnnn2-c2cc(C)ccc2OC)nc2cc(S(=O)(=O)N(C)C)ccc21 12630080 PTODVAYNAOXDET-UHFFFAOYSA-N 487.611 2.892 0 40 JFAB COc1ccccc1[C@@H](C)NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 12767690 RKLKMXHOTAAACQ-MRXNPFEDSA-N 460.552 2.745 0 40 JFAB C[C@@H](NC(=O)CSc1nnc(C[C@H]2CCS(=O)(=O)C2)n1C)c1cccc2ccccc12 12853994 MFUGLDANDOGGHS-HZPDHXFCSA-N 458.609 2.915 0 40 JFAB O=C(NC[C@@H](c1cccs1)N1CCCC1)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 12936322 FWNUAGOHOSLYFS-IBGZPJMESA-N 472.636 2.862 0 40 JFAB CCOc1ccccc1[C@H](C(=O)NCCOC)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 13509210 SJQQEJPRDYIKHC-RUZDIDTESA-N 491.548 2.956 0 40 JFAB Cc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1ccccc1C(=O)N1CCOCC1)S(C)(=O)=O 13677444 UAWYOWLYPIZIQY-INIZCTEOSA-N 479.986 2.914 0 40 JFAB CCN(C(=O)COC(=O)c1sc(-c2ccc(Cl)cc2)nc1C)[C@@H]1CCS(=O)(=O)C1 14117993 QDGKXBVAUKEHLQ-OAHLLOKOSA-N 456.973 2.964 0 40 JFAB O=C(CN1CCN(C(=O)CN2CCC[C@@H]2c2ccc3c(c2)OCCCO3)CC1)Nc1cccc(F)c1 14242970 FAOTUUKPIXQZPQ-HSZRJFAPSA-N 496.583 2.907 0 40 JFAB CC(=O)c1ccc(N2CCN(C(=O)Cc3c(C)nc4nc(C(F)(F)F)nn4c3C)CC2)c(F)c1 14899789 NBOWCJYJFPDPRC-UHFFFAOYSA-N 478.450 2.993 0 40 JFAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N2CCN(c3ccccc3OC)CC2)cc1C 16678356 JYLANFFGUGWVRS-UHFFFAOYSA-N 475.611 2.762 0 40 JFAB Cc1ccc2c(CN3CCN(S(=O)(=O)c4cccc5nsnc45)CC3)cc(=O)oc2c1 19077693 HQPSBUWHQUTMTI-UHFFFAOYSA-N 456.549 2.613 0 40 JFAB COC(=O)[C@]1(CCSC)N[C@H](c2cccs2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21 20150771 CXLBCXITWVXHHO-RTXPOLOASA-N 488.587 2.634 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cnn4c(C(F)F)cc(C5CC5)nc34)CC2)cc1 20615756 FAVOJUVPYALFOS-UHFFFAOYSA-N 491.520 2.700 0 40 JFAB Cc1ccc([C@]2(C)NC(=O)N(CN3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)C2=O)cc1 23957026 DIASJDNPZZNQJY-SANMLTNESA-N 492.601 2.879 0 40 JFAB COc1cccc(NC(=O)CN(C)C(=O)[C@@H](CC(C)C)NS(=O)(=O)c2ccc(C)cc2)c1 24588967 AFBPSOWXPAOWDE-OAQYLSRUSA-N 461.584 2.794 0 40 JFAB Cc1ccc(C(=O)NCc2ccc(Br)s2)cc1S(=O)(=O)N1CCOCC1 25472668 YXPMENTUTBVTAF-UHFFFAOYSA-N 459.387 2.770 0 40 JFAB O=C(OCCN1C(=O)c2ccccc2C1=O)c1csc(S(=O)(=O)N2CCc3ccccc3C2)c1 32866062 HLFBYYGZZFZYPH-UHFFFAOYSA-N 496.566 2.948 0 40 JFAB C[C@@H](OC(=O)[C@H]1CCCCN1S(=O)(=O)c1cccc2nsnc12)C(=O)N(C)c1ccccc1 32910217 LKUSZHJUABEEJV-CRAIPNDOSA-N 488.591 2.829 0 40 JFAB COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4c(C)cc(Cl)cc43)[C@@H]2C1=O 35363864 GOKPXCCYFJPWCT-WKGYELDXSA-N 479.920 2.866 0 40 JFAB biogenic COc1cc2cc(CN(Cc3ccco3)Cc3nnnn3C[C@@H]3CCCO3)c(=O)[nH]c2cc1OC 57640389 BZKJZOZXLQRTRG-IBGZPJMESA-N 480.525 2.506 0 40 JFAB CC[C@H](c1nnnn1C1CCCC1)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 57641328 VKNZMVNKWCGSIE-HXUWFJFHSA-N 468.558 2.737 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc4c(c3)OCCO4)c(=O)n2[C@@H]1c1ccccc1 59418578 JBOYEPPWMKYPDY-FBHQFGEZSA-N 462.527 2.570 0 40 JFAB O=C(NCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)N1CCN(C[C@@H]2CCCO2)CC1 89779532 CKYWRGRMOANOGL-QFIPXVFZSA-N 483.579 2.724 0 40 JFAB O=C(C[C@H](N[C@H](CC(=O)Nc1ccc(Cl)cc1)C(=O)O)C(=O)O)Nc1ccc(Cl)cc1 96305815 JBDDCTJBZMEPKW-IYBDPMFKSA-N 468.293 2.847 0 40 JFAB CCn1cc(/C=c2\sc3n(c2=O)[C@H]2c4ccccc4O[C@](C)(N=3)[C@@H]2C(=O)Nc2ccccc2C)cn1 102009261 IWRKXQLLBURSTF-YLFJAEHZSA-N 499.596 2.850 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 222675636 WJBKEUWAYGAFAX-ZDUSSCGKSA-N 498.388 2.691 0 40 JFAB CCc1ccccc1N(CC(=O)N(Cc1ccccc1C)[C@@H](CC)C(=O)NC)S(C)(=O)=O 222981610 BHWYKKQZBPJFHY-NRFANRHFSA-N 459.612 2.877 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 223133472 HLXWCAWKZCQNTM-FQEVSTJZSA-N 481.018 2.506 0 40 JFAB CCOc1ccc(N(CCCC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC)S(C)(=O)=O)cc1 225438122 QIHMHWOEYOGIHI-SFHVURJKSA-N 493.601 2.934 0 40 JFAB COc1ccc(CN(C(=O)CN(c2ccccc2F)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1 225672198 SHOJFDKGAQUFMJ-KRWDZBQOSA-N 479.574 2.542 0 40 JFAB O=C(c1cccc(Nc2ncccn2)c1)N1CC[C@@](O)(CN2CCN(c3ccccc3)CC2)C1 257221459 DPCMCKXJRPKXQI-AREMUKBSSA-N 458.566 2.619 0 40 JFAB Cc1cccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 260757896 SHLXZXITKXCSOK-GOSISDBHSA-N 463.575 2.842 0 40 JFAB COc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1 260787052 LYVMVDHBVDLNIV-LJQANCHMSA-N 487.622 2.937 0 40 JFAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1Cl 408592696 LJGBDZYCOPBCBL-QGZVFWFLSA-N 466.003 2.981 0 40 JFAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NC[C@H]3CCCO3)c(Cl)c2)cc1 408635896 JDHVPPNSTIYOLJ-MRXNPFEDSA-N 454.932 2.823 0 40 JFAB Cc1cc(NC(=O)COC(=O)CCN2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)ccc1Br 408658750 IOAXKKAAUFWAGM-OYUDYFSCSA-N 463.328 2.660 0 40 JFAB CC1=C2CC(=O)OC(C)(C)C2=CC[C@]2(C)[C@@H]1C[C@](C)(C(=O)O)[C@]13COC(=O)[C@@]21C(=O)[C@H](C)O3 1772591029 BSWBZDBSSOBIMI-QKJSVQAGSA-N 458.507 2.745 0 40 JFAB COc1cccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)c1OC 933123 PCWDKWAYDJQTOF-UHFFFAOYSA-N 476.576 2.742 0 40 JFAB COc1cccc(C(=O)N2CCC[C@@H](c3nc4c(nnn4Cc4ccc(C)cc4)c(=O)[nH]3)C2)c1 1334364 DIIKBIPSCAFTFM-LJQANCHMSA-N 458.522 2.900 0 40 JFAB CCOC(=O)c1c(N)n(CCNC(=O)c2cc(OC)c(OC)c(OC)c2)c2nc3ccccc3nc12 2228099 KUNDJZVVTJLLJD-UHFFFAOYSA-N 493.520 2.799 0 40 JFAB C[C@H]1Cc2ccccc2N1C(=O)COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1 2653334 RBAKHACDKUPYJP-INIZCTEOSA-N 454.504 2.893 0 40 JFAB NC(=O)c1cc(-c2ccccc2)sc1NC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1 2657319 MSYCTQCXKWCEQM-UHFFFAOYSA-N 491.616 2.778 0 40 JFAB Cc1cc(NC(=O)COC(=O)C2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)no1 3372967 IARBWSWWJRGJKJ-UHFFFAOYSA-N 476.338 2.872 0 40 JFAB O=C(Cc1cccs1)N1C[C@@H]2C[C@H](C1)c1ccc(NS(=O)(=O)c3ccccc3)c(=O)n1C2 3841399 ZPAOIOSPGRJGNH-DLBZAZTESA-N 469.588 2.899 0 40 JFAB biogenic,in-vitro Cc1ccc(C)c(Cn2nnc3c(=O)[nH]c([C@@H]4CCCN(S(=O)(=O)c5ccccc5)C4)nc32)c1 6161853 SXZHHLCYIYUHCX-GOSISDBHSA-N 478.578 2.748 0 40 JFAB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(I)c(OC)c(OC)c2)C1=O 8396404 ZYJUZSCSVCHIEC-OTIXFSKASA-N 477.276 2.906 0 40 JFAB COC(=O)C1=C(N)Oc2cc(C)[nH]c(=O)c2[C@@]12C(=O)N(Cc1ccc(Cl)cc1)c1ccccc12 9130600 IBTXDHFNRUJMKC-RUZDIDTESA-N 477.904 2.905 0 40 JFAB CCn1cc(C(=O)NCCCCCC(=O)NCc2cccnc2)c(=O)c2cc3c(cc21)OCO3 9303675 YGHRZTXWBXWFKH-UHFFFAOYSA-N 464.522 2.752 0 40 JFAB NC(=O)COc1ccccc1C1=NO[C@@](CC(=O)O)(C(=O)Nc2ccc(Cl)cc2Cl)C1 9409608 KTBYCFBSDLMVOL-FQEVSTJZSA-N 466.277 2.834 0 40 JFAB O=C(Nc1nnc(-c2ccc3c(c2)OCCO3)o1)c1ccc(S(=O)(=O)N2CCCC2)cc1 9427721 LLXONVHKQWPJGA-UHFFFAOYSA-N 456.480 2.545 0 40 JFAB Cn1c(=O)c2c(SCC(=O)Nc3ccc4c(c3)OCO4)nc(C3CCCCC3)nc2n(C)c1=O 9517464 VRRBZXVSZITSAB-UHFFFAOYSA-N 483.550 2.534 0 40 JFAB O=C(Nc1ccc(F)c(Cl)c1)C(=O)N1CCC2(CC1)OCCN2S(=O)(=O)c1cccs1 9708547 QQVBOQMDZHRQLQ-UHFFFAOYSA-N 487.962 2.519 0 40 JFAB CN(C)S(=O)(=O)c1ccc(C(=O)NC(=O)CSc2nnc(-c3cccs3)n2C2CC2)cc1 9711848 HEIAOILMAMEHMY-UHFFFAOYSA-N 491.620 2.641 0 40 JFAB COc1ccc(-n2nnnc2SCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 9883638 CCBOGPGDUFTYCH-UHFFFAOYSA-N 488.595 2.576 0 40 JFAB O=C([C@H]1CCCN1S(=O)(=O)c1cccs1)N1CCN(c2nc3ccccc3s2)CC1 10187023 KCVVERZTJJQDSP-MRXNPFEDSA-N 462.622 2.860 0 40 JFAB Cc1nc(-n2nc(C3CC3)cc2NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[nH]c(=O)c1C 12127263 QIGSIVJKRYZUNF-UHFFFAOYSA-N 496.593 2.877 0 40 JFAB COC(=O)CN(C)C(=O)c1cccc(S(=O)(=O)Nc2cc(C)ccc2Br)c1 12526448 VDQAESHNXUDMLW-UHFFFAOYSA-N 455.330 2.803 0 40 JFAB O=C(Nc1nc2ccccc2[nH]1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1 12627749 UTJSPRKWGXNWRZ-UHFFFAOYSA-N 469.567 2.826 0 40 JFAB COCC(=O)Nc1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(C)s3)C2)c1 12871135 UANIHEDUPQOBQS-HNNXBMFYSA-N 451.570 2.681 0 40 JFAB COc1ccc(C(=O)NCCSc2ccc(C)cc2)cc1S(=O)(=O)N1CCOCC1 12900836 XXORRWZCQKBZTC-UHFFFAOYSA-N 450.582 2.547 0 40 JFAB O=C(N[C@@H]1CCSc2ccc(F)cc21)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 12923710 VIUPLVVZGWCBKR-QGZVFWFLSA-N 454.520 2.953 0 40 JFAB O=C(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC(F)(F)F)C1=COCCO1 14119508 FBQDMXLRLWZIDC-UHFFFAOYSA-N 450.435 2.629 0 40 JFAB COCCCNC(=O)c1ccccc1NC(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 14396513 WKEJMWAIBVNSLT-UHFFFAOYSA-N 465.547 2.777 0 40 JFAB CCn1c(CN(c2ccc(C)cc2)S(C)(=O)=O)nnc1SCC(=O)Nc1nccs1 15019642 NNVCJQUUSPIOKT-UHFFFAOYSA-N 466.614 2.760 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3O)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1 16688848 DFHMKKZXOKHPAR-XOYGFPHKSA-N 494.569 2.911 0 40 JFAB C[C@@H](OC(=O)C1C[C@@H]2CCC[C@H](C1)C2=O)C(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1 16824643 CMNCTFSIZIUFBE-JKXDFHQYSA-N 470.975 2.856 0 40 JFAB CCCNC(=O)CCCCn1c(=O)c2ccccc2n(CC(=O)Nc2cccc(OC)c2)c1=O 17286138 LTIVIFJTZKLQFC-UHFFFAOYSA-N 466.538 2.507 0 40 JFAB O=c1c2ccccc2c(O)nn1-c1ccc(S(=O)(=O)N2CCN(C3CCCCC3)CC2)cc1 20178223 YQXCLMDIEFCTHK-UHFFFAOYSA-N 468.579 2.730 0 40 JFAB CCOC(=O)Nc1ccc(S(=O)(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 20768643 FCEXDDJLEMXRPK-UHFFFAOYSA-N 467.569 2.518 0 40 JFAB C[C@]1(c2ccc(Cl)cc2Cl)NC(=O)N(CC(=O)N(CCC(N)=O)Cc2ccccc2)C1=O 22059549 MDTRMMFUWDHPEK-JOCHJYFZSA-N 477.348 2.665 0 40 JFAB Cc1ccc([C@@H](CN2CCOCC2)NC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)cc1 22201091 CJXAQGHQUCWAKF-LEWJYISDSA-N 477.652 2.647 0 40 JFAB CCN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1)S(C)(=O)=O 26111450 NDSXPDHKMJGPHA-UHFFFAOYSA-N 480.593 2.982 0 40 JFAB O=C(Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2ccccc21)N1CCN(c2ccc(F)cc2)CC1 51357863 ZFOUQHPQRONSKM-UHFFFAOYSA-N 490.510 2.839 0 40 JFAB O=C(CN(Cc1cccs1)C[C@@H]1CCCO1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 57290091 HCWFEEUKGFQVQE-BPNKPRMTSA-N 489.663 2.874 0 40 JFAB Cc1cc(F)ccc1-n1c(=O)c2sccc2n(CC(=O)NCc2ccc3c(c2)OCO3)c1=O 57493565 QTVDKFMXVZHQRW-UHFFFAOYSA-N 467.478 2.707 0 40 JFAB COc1ccc(CN(Cc2cc3ccc(OC)cc3[nH]c2=O)Cc2nnnn2C[C@@H]2CCCO2)cc1 57607777 SIEYKVCVWHZKEW-QHCPKHFHSA-N 490.564 2.913 0 40 JFAB COc1ccc(-c2cc3c(N4CCC(C(N)=O)(N5CCCCC5)CC4)nccn3n2)cc1OC 67285300 VRFQYMCMXWTDNJ-UHFFFAOYSA-N 464.570 2.724 0 40 JFAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1[C@H]1SCC(=O)Nc2c1c(O)nn2C1CCSCC1 96116759 LCEHDHHMYHYSCX-RDTXWAMCSA-N 497.668 2.604 0 40 JFAB COC(=O)c1ccc2c(c1)s/c(=N\C(=O)CS(=O)(=O)c1ccc(OC)cc1)n2CCSC 101119428 RFZGBPZOVQRZLK-DQRAZIAOSA-N 494.616 2.762 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 224833773 YMMJBXXCBMJWCH-GOSISDBHSA-N 495.045 2.896 0 40 JFAB COc1cccc(N(CC(=O)NC[C@@H]2COc3ccccc3O2)S(=O)(=O)c2ccccc2)c1 225239812 FHFJMGXDLKCMNM-HXUWFJFHSA-N 468.531 2.847 0 40 JFAB COc1ccc(N(CC(=O)NC[C@@H]2COc3ccccc3O2)S(=O)(=O)c2ccccc2)cc1 225239870 YATZEOOQKNBMMR-HXUWFJFHSA-N 468.531 2.847 0 40 JFAB COc1cccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 225581460 LQXWFIGJTZMENU-KRWDZBQOSA-N 479.574 2.542 0 40 JFAB COc1ccccc1NC(=O)COc1ccc(/C=c2\sc3nc(-c4ccncc4)nn3c2=O)cc1 256055610 NCPNVJNTWNLIHI-STZFKDTASA-N 485.525 2.787 0 40 JFAB COc1ccc(OC)c(NC(=O)CN(Cc2ccc(Br)cc2)S(C)(=O)=O)c1 408618685 DZYDHMAAVHTWOP-UHFFFAOYSA-N 457.346 2.867 0 40 JFAB COc1ccc(Cl)cc1NC(=O)COC(=O)[C@H](C(C)C)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 408660241 NDXSVYKOGJDJPI-MELFWRNSSA-N 460.914 2.662 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3cccc(C(=O)O)c3C)c(=O)n2[C@@H]1c1ccccc1 408867773 NMPZQQYHGGRXEB-CNSVBDKNSA-N 477.542 2.826 0 40 JFAB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccco3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC 409088944 LEPUQFPSBVWVCP-VOSMRYOYSA-N 481.574 2.714 0 40 JFAB O=C(CN1CCOCC1)N1CCC(c2cncc(Nc3ncc(-c4ccccc4)s3)n2)CC1 585263108 KVTVJKGGVAIUOM-UHFFFAOYSA-N 464.595 3.382 0 40 JFAB O=C(COc1ccccc1F)N1CCO[C@]2(CCCCc3ccccc3OCCNC2=O)C1 643556871 QLZJSNGYNBVDDX-RUZDIDTESA-N 456.514 2.724 0 40 JFAB COc1ccccc1N1CCN(C(=O)CN(c2cccc(Cl)c2C)S(C)(=O)=O)CC1 877118 WZQNHECGEGNRSO-UHFFFAOYSA-N 451.976 2.772 0 40 JFAB C[C@@H](OC(=O)c1c2c(nc3ccccc13)CCCC2)C(=O)Nc1ccc(S(N)(=O)=O)cc1 3520712 DMQCCZZMZHVNDL-CQSZACIVSA-N 453.520 2.945 0 40 JFAB COc1c(I)cc(CSC[C@@H](N)C(=O)O)cc1I 4792040 ZRYYPTCFMQMBIC-SECBINFHSA-N 493.104 2.550 0 40 JFAB O[C@@H](CNCCc1ccccc1)COc1ccc(OC[C@@H](O)CNCCc2ccccc2)cc1 9090445 GGHVOBZSGLNUTN-UIOOFZCWSA-N 464.606 2.831 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(O)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 9136475 KEXUDVIVFQKOSM-PZDOZLBDSA-N 480.542 2.521 0 40 JFAB COc1ccc(NC(=O)CSc2nnc(Cc3cc(=O)[nH]c(=O)[nH]3)n2-c2ccc(Cl)cc2)cc1 9382085 OOLQDIJBCYBMKD-UHFFFAOYSA-N 498.952 2.628 0 40 JFAB CC[C@@H](C)[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(OC)cc2)C1)C(=O)NCCC(C)C 9418942 FEWJVHRHYAGCQV-DXIQSLLYSA-N 481.659 2.789 0 40 JFAB COC[C@H](C)NCC(=O)Nc1ccc(Oc2ccc(NC(=O)CN[C@H](C)COC)cc2)cc1 9562586 JAZXMRIBLKFDDL-HDICACEKSA-N 458.559 2.605 0 40 JFAB CN1C(=O)Cc2cc(C(=O)CSc3nnc(N4CCOCC4)n3Cc3ccccc3)ccc21 9580318 QIFJCRVKNXRPCM-UHFFFAOYSA-N 463.563 2.657 0 40 JFAB NC(=O)c1c(NC(=O)COC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)sc2c1CCC2 9647221 ZVLWIXSZFWKORU-UHFFFAOYSA-N 488.525 2.830 0 40 JFAB COc1ccccc1N1CCN(C(=O)C[C@H](C)CC(=O)NCc2ccc3c(c2)OCO3)CC1 9721021 ZXEIDAGAKNUEMI-GOSISDBHSA-N 453.539 2.805 0 40 JFAB CC[C@]1(C)NC(=O)N(CC(=O)OCC(=O)N2N=C(c3ccc(C)cc3)C[C@@H]2c2ccco2)C1=O 9945833 ZCMMEXBGPDBASK-KOSHJBKYSA-N 466.494 2.529 0 40 JFAB Cn1c(=O)[nH]c(=O)c2c1n1c(-c3ccc(Br)cc3)nnc1n2CCc1ccccc1 10967192 FIMULNRVMHDCIG-UHFFFAOYSA-N 465.311 2.743 0 40 JFAB CCOC(=O)N1CCC(NC(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)CC1 12790596 HQYRQVVFHYNHLA-UHFFFAOYSA-N 451.589 2.531 0 40 JFAB COc1ccc2c(C)c(CCC(=O)O[C@H](C)C(=O)N3CC(=O)Nc4ccccc43)c(=O)oc2c1 12835955 SHSMYPOCVVQKFW-OAHLLOKOSA-N 464.474 2.960 0 40 JFAB C[C@@]1(CSc2ccccc2C(=O)NCc2ccccc2CN2CCCC2)NC(=O)NC1=O 12914354 DQPJHYUDASJVIH-DEOSSOPVSA-N 452.580 2.903 0 40 JFAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)N(C1CC1)[C@@H]1CCS(=O)(=O)C1 12993757 YDPDSDAZESIDRJ-CYBMUJFWSA-N 470.906 2.777 0 40 JFAB COc1ccccc1C[C@H](NC(C)=O)C(=O)NC1CCN(C(=O)Nc2ccccc2F)CC1 13085299 KZNGFSNGFQZVGB-NRFANRHFSA-N 456.518 2.694 0 40 JFAB O=C(CN(C(=O)CNC(=O)c1cccs1)c1ccc2c(c1)OCCO2)NC1CCCCC1 13506556 DTSWDWGLYCSOPX-UHFFFAOYSA-N 457.552 2.731 0 40 JFAB CC(=O)N[C@H](Cc1ccc(F)c(F)c1)C(=O)NC1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 13564850 NECNPELLJPEFCB-OAQYLSRUSA-N 499.967 2.635 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCO[C@@H](c4ccccc4)C3)CC2)cc1 13687370 UJCODPDLQZVDED-HSZRJFAPSA-N 471.579 2.646 0 40 JFAB Cc1cc(C)c(C(N)=O)c(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)n1 14112712 TVPUDVDTNYLLQS-UHFFFAOYSA-N 462.597 2.703 0 40 JFAB O=C(COc1cccc(C(F)(F)F)c1)NCCNC(=O)c1nc(-c2ccccc2F)no1 15082396 SNCUIDCKAGYVHR-UHFFFAOYSA-N 452.364 2.820 0 40 JFAB COC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1 15607125 YPHFGLVVLDZGTB-QFIPXVFZSA-N 458.580 2.605 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)cc1 15943330 YRXVGKWHBWMFIO-RTBURBONSA-N 493.651 2.921 0 40 JFAB O=C(NCCc1ccccc1)C(=O)NC[C@@H](c1ccco1)S(=O)(=O)c1ccc(Cl)cc1 17178875 IEIALTBFYQXHNH-FQEVSTJZSA-N 460.939 2.923 0 40 JFAB CCS(=O)(=O)N1CCc2cc(C(=O)COC(=O)c3ccccc3SCC(=O)N(C)C)ccc21 17184378 YEYMLFSLWRRXJG-UHFFFAOYSA-N 490.603 2.619 0 40 JFAB COc1ccc(C(=O)/N=c2/sccn2Cc2ccccc2F)cc1S(=O)(=O)N1CCOCC1 17368836 NAXIFVORAOJNGX-ZNTNEXAZSA-N 491.566 2.508 0 40 JFAB CC(C)CCC[C@@H](C)NC(=O)COC(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 19134895 JEVSFBHTCRNAGE-QGZVFWFLSA-N 463.600 2.722 0 40 JFAB COc1ccc(Cl)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)NC[C@H]1CCCO1 20009476 QRODNXQGARSZON-MSOLQXFVSA-N 452.960 2.533 0 40 JFAB C[C@@H]1C[C@@H](C)CN(CCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)C1 20495498 VVQLZHUIJDKLQZ-RTBURBONSA-N 453.624 2.852 0 40 JFAB CC1(C)CC(=O)c2c(O)cc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2O1 20761648 WGRXUCNUVRLWSR-KRWDZBQOSA-N 452.463 2.808 0 40 JFAB biogenic CCOC(=O)Nc1ccc(S(=O)(=O)NCCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 22227881 FENVOPFEELBLEH-UHFFFAOYSA-N 495.623 2.951 0 40 JFAB C[C@@H]1CN(Cc2csc(NC(=O)c3cccc(S(=O)(=O)NCC(F)(F)F)c3)n2)C[C@@H](C)O1 22303579 HCHWLPHUMLZJIZ-CHWSQXEVSA-N 492.545 2.845 0 40 JFAB COC(=O)c1sc(NC(=O)CN2CCCN(Cc3ccccc3)CC2)c(C(=O)OC)c1C 22798809 IMJUZIRYVIDLMP-UHFFFAOYSA-N 459.568 2.776 0 40 JFAB CCc1c(C(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cnn1-c1cccc(C)c1 23109493 OYZKKOTZEBYBNU-UHFFFAOYSA-N 468.579 2.694 0 40 JFAB O=C(c1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 23873079 SNKZIMGROBXXNF-UHFFFAOYSA-N 485.606 2.938 0 40 JFAB Cn1nnnc1SCC(=O)Nc1ccc(C(=O)N2CCN(Cc3ccc(Cl)s3)CC2)cc1 23935070 CXCNLCQVPFUMIW-UHFFFAOYSA-N 492.030 2.614 0 40 JFAB CN(C)S(=O)(=O)c1ccc(OCCSc2nnc([C@@H]3COc4ccccc4O3)n2C)cc1 24839756 OJKTYCMVGSHUJD-IBGZPJMESA-N 476.580 2.749 0 40 JFAB O=C(Cn1nnn(-c2cccs2)c1=O)NCc1cn(-c2ccccc2)nc1-c1ccccc1 32863675 ZBZDCEMZAPCOSQ-UHFFFAOYSA-N 457.519 2.660 0 40 JFAB CSc1nc(-c2ccco2)nc(C)c1C(=O)OCC(=O)N1CCN(C(=O)c2cccs2)CC1 40050089 XISVINBEKAXCBI-UHFFFAOYSA-N 486.575 2.970 0 40 JFAB CCOC(=O)C1=C(CN2CCC[C@H](C(=O)OCC)C2)NC(=O)N[C@H]1c1ccc(SC)cc1 67286918 GDXOKXWETWXHOQ-JXFKEZNVSA-N 461.584 2.855 0 40 JFAB CCn1cc(C(=O)N2CCC[C@@H](C)C2)c(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)n1 67337270 PKFKPDQHMMJFTM-QGZVFWFLSA-N 480.034 2.939 0 40 JFAB CCOC(=O)c1c(C)[nH]c(C(=O)CN2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)c1C 89984765 KRIQVZWLIKFZSZ-UHFFFAOYSA-N 461.584 2.614 0 40 JFAB CCOC(=O)c1c(C2CC2)csc1NC(=O)COC(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 102128971 RVMIIWAUGZSWFD-GASCZTMLSA-N 474.535 2.625 0 40 JFAB CO[C@@H]1O[C@@]23CC[C@@]4(O)C[C@H](OC(C)=O)CC[C@@]14[C@H]2CC[C@]1(C)[C@@H](C(=O)COC(C)=O)CC[C@H]13 119197770 KEOOAUOUZQFIKC-OXOXVKIZSA-N 478.582 2.930 0 40 JFAB Cc1ccc(S(=O)(=O)[C@@H]2[C@H](c3ccc4c(c3)OCO4)[C@@]2(CN)NC(=O)OC(C)(C)C)cc1 218169237 KDLJEIGSIQCGMX-MIZPHKNDSA-N 460.552 2.886 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 222810056 JWYREUJJPGRGSN-QGZVFWFLSA-N 479.574 2.544 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(CCC(=O)N2C[C@@H](C(=O)OC)Oc3ccccc32)cc1 222884987 YAWUCBOJDZFENU-NRFANRHFSA-N 460.552 2.617 0 40 JFAB CCCc1ccc(OCCNC(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)CC)cc1 224163614 UBHRVBPHGWOTDL-UHFFFAOYSA-N 462.568 2.762 0 40 JFAB O=C(O)CCSc1nnc(C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)[nH]1 224973355 SAMKYOQZXIXZJS-UHFFFAOYSA-N 475.390 2.702 0 40 JFAB COc1ccc(C2(C(=O)N3CCC[C@](C(=O)N(C)C)(c4ccccn4)C3)CCOCC2)cc1 257277886 NZXHDHFSCWBXCZ-AREMUKBSSA-N 451.567 2.787 0 40 JFAB CN(C)Cc1nnnn1-c1cccc(C(=O)N2CCC[C@@H]2c2nc(Cc3ccc(F)cc3)n[nH]2)c1 257335875 YMGRHJIALZDAOR-HXUWFJFHSA-N 475.532 2.549 0 40 JFAB CC(=O)c1cccc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 260854865 FXWWRAKHQJTSFD-QGZVFWFLSA-N 491.585 2.736 0 40 JFAB COc1ccc(OC[C@@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1 260890442 DDUGFKSNLIBHCH-SJORKVTESA-N 450.532 2.819 0 40 JFAB O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)NCCCn1ccnc1 408625010 WLWQLYQTKSBIDV-UHFFFAOYSA-N 460.987 2.976 0 40 JFAB COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)Nc3ccc(NC(C)=O)cc3)CC2)c1 409314025 DUTNONKOYYRMTI-UHFFFAOYSA-N 461.540 2.702 0 40 JFAB C[C@@H]1CCCC[C@H]1NC(=O)Cn1c(=O)/c(=C/c2ccc3c(c2)OCO3)s/c1=C/C(=O)C(C)(C)C 585145805 OQKLERZHFDDYBA-VGJWECEKSA-N 484.618 2.558 0 40 JFAB Cc1ccc(N2CCC(O)(CN3CCOC[C@@](O)(COc4ccc(F)c(C)c4)C3)CC2)cc1 585282644 MAKWQRFMLSIHAC-AREMUKBSSA-N 458.574 2.916 0 40 JFAB CC(C)(C)C(=O)N1CC(=O)N2CC[C@@H](CC(=O)N3CCOCC3)[C@@H](C=CCOc3ccccc3C1)C2 958317691 DTHFQPYVHINIQU-VXKWHMMOSA-N 497.636 2.724 0 40 JFAB CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4ccccc4Cl)CC3)nc21 720913 CRWGALNQNYPRRU-UHFFFAOYSA-N 472.958 2.682 0 40 JFAB O=C(CSC1=NCCS1)NC(NC(=O)CSC1=NCCS1)c1ccccc1F 1890173 GLBYGIQQANMXEQ-UHFFFAOYSA-N 458.631 2.729 0 40 JFAB CC(=O)Nc1ccc(NC(=O)[C@@H](NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)C(C)C)cc1 2092197 KGYPPVDOMZQOPY-STSQHVNTSA-N 465.554 2.599 0 40 JFAB biogenic COc1ccccc1[C@@H](CNC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)N(C)C 3491248 UPLLERMBTKPBRZ-OAQYLSRUSA-N 457.552 2.799 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(C)Cc3ccc(Cl)s3)CC2)c(C)c1 8753955 IARJPQYYXJMDJZ-UHFFFAOYSA-N 456.033 2.983 0 40 JFAB COc1ccc(S(=O)(=O)NC[C@@H](c2cccnc2)S(=O)(=O)c2ccc(OC)cc2)cc1 9006417 YJPMKOGMIJNTBD-NRFANRHFSA-N 462.549 2.592 0 40 JFAB CSCC[C@H](NC(=O)c1cccc(N2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)c1)C(=O)O 9129471 STJXLJDLHYJSGY-OALUTQOASA-N 453.520 2.516 0 40 JFAB COc1ccc(OC)c(NC(=O)COC(=O)c2ccc3c(c2)S(=O)(=O)N=C2CCCCCN23)c1 9130853 GFKQIMHWBFFTEN-UHFFFAOYSA-N 487.534 2.981 0 40 JFAB COc1ccc(C(=O)N[C@@H](CO)c2nnc(SCC(=O)Nc3ccc(Cl)cc3)n2C)cc1 9261852 IKQFEABUOPLRAJ-KRWDZBQOSA-N 475.958 2.671 0 40 JFAB COCCN1C(=O)N(c2ccc(Cl)cc2)C(=O)[C@@H]1CC(=O)Nc1ccc(C(=O)OC)cc1 9287879 YBGOYTKMFYZGHJ-SFHVURJKSA-N 459.886 2.939 0 40 JFAB CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1ccc(OC(F)(F)F)cc1)n2CC 9367374 ONRWNHLDWLKBJF-UHFFFAOYSA-N 454.405 2.962 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1)c1cccs1 9391644 MERGUUGJTXYXHE-CVEARBPZSA-N 455.561 2.970 0 40 JFAB O=C(CN1CCc2cc3c(cc2C1)OCCCO3)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9429977 XFEZMWWMLORZDT-UHFFFAOYSA-N 471.579 2.629 0 40 JFAB CC(=O)N[C@H](CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1)c1ccccc1 9515009 GEKFFESOEMIUJO-XMMPIXPASA-N 469.607 2.666 0 40 JFAB Nc1nc(SCC(=O)N2CCN(c3ccccc3)CC2)[nH]c(=O)c1NC(=O)c1ccc(Cl)cc1 9518143 SYQSCBGOZXVSOM-UHFFFAOYSA-N 498.996 2.699 0 40 JFAB CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)c1ccc(OC[C@@H]2CCCO2)cc1 9608829 VRINJWMHHMUZQA-QHCPKHFHSA-N 453.539 2.792 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnc(-c2ccccc2)n1C 9613407 LCSWXBGCKHFEFQ-UHFFFAOYSA-N 487.607 2.542 0 40 JFAB Cc1cccn2c(=O)cc(CN3CCN(c4cnn(-c5ccccc5)c(=O)c4Cl)CC3)nc12 9672065 FVLKNSQNUIYLIY-UHFFFAOYSA-N 462.941 2.524 0 40 JFAB CCN(C(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1C)[C@@H]1CCS(=O)(=O)C1 9713917 QCSHFVIXWPNNPN-GOSISDBHSA-N 471.608 2.765 0 40 JFAB CN1CCN(n2c3c(c(SCC(=O)Nc4ccc(OC(F)(F)F)cc4)nc2=O)CCCC3)CC1 10255213 FDPNRCMHWKKBTF-UHFFFAOYSA-N 497.543 2.635 0 40 JFAB O=C1NCCCC[C@H]1Sc1nc2ccccc2c(=O)n1-c1cccc(S(=O)(=O)N2CCCC2)c1 11112343 ZVBNGRLZRKQVIS-OAQYLSRUSA-N 498.630 2.931 0 40 JFAB CCN1CCN(c2ccc(NC(=O)CCCn3cnc4cc(OC)c(OC)cc4c3=O)cc2)CC1 11952773 ZRTVOYCHOQUARB-UHFFFAOYSA-N 479.581 2.975 0 40 JFAB CCNc1ccc(C(=O)OCC)cc1NS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 12775209 AKXWBUPSHSCAIP-UHFFFAOYSA-N 481.596 2.880 0 40 JFAB CCOC(=O)C1=C(CSc2nc3cc(Cl)ccc3c(=O)n2C[C@H]2CCCO2)NC(=O)N[C@H]1C 12804734 GOAZUMMOUVOXNR-GXTWGEPZSA-N 492.985 2.840 0 40 JFAB COc1ccccc1NC(=O)N1CCC(NC(=O)[C@H](Cc2ccc(F)cc2)NC(C)=O)CC1 13084818 WGCIJJZHNNGYGJ-NRFANRHFSA-N 456.518 2.694 0 40 JFAB COc1ccc(C[C@H](NC(C)=O)C(=O)NC2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1OC 13085409 ZRUSECLALPFVAM-NRFANRHFSA-N 487.984 2.825 0 40 JFAB O=C(CCn1c(=O)c2sccc2n(CC(=O)Nc2ccccc2F)c1=O)NCc1cccs1 13607326 LBOPCZBWDAZUFF-UHFFFAOYSA-N 486.550 2.771 0 40 JFAB CCCc1cc(=O)[nH]c(SCC(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)n1 15913918 HKAYXWFQEWRCIV-UHFFFAOYSA-N 480.612 2.636 0 40 JFAB O=C(NCc1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1 17125037 LQJYANUJPZTCJI-UHFFFAOYSA-N 486.377 2.981 0 40 JFAB COc1ccccc1C1=NS(=O)(=O)N(C)C(C(=O)Nc2cnn(Cc3ccc(F)cc3)c2)=C1 20220026 SFKIGJRUJXAWFR-UHFFFAOYSA-N 469.498 2.581 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N(C2CCCCC2)C2CCCCC2)cc1 20865483 MIIKBNZVOFKURE-UHFFFAOYSA-N 493.626 2.961 0 40 JFAB Cc1cccc2sc(N(CCN3CCOCC3)C(=O)c3ccccc3S(C)(=O)=O)nc12 22998222 SDYZQBJDKFPATB-UHFFFAOYSA-N 459.593 2.987 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)Nc2c(C)nn(-c3ccc(C)cc3)c2C)c1 23104547 ZGZLDGDWDJJUNB-UHFFFAOYSA-N 471.583 2.628 0 40 JFAB O=C(NCc1ccc(F)cc1)c1nnc(CN2CCCN(C(=O)c3ccccc3)CC2)s1 23146399 LYVCKXSLJCCYPE-UHFFFAOYSA-N 453.543 2.955 0 40 JFAB COc1ccc(CC(=O)N2CCN(Cc3nc(-c4cccs4)no3)CC2)c(OC)c1OC 25009579 GPYPCGNHHGPRGT-UHFFFAOYSA-N 458.540 2.711 0 40 JFAB CCOC(=O)c1ccc(OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)cc1 27244155 BMKKDOVIWMDKBG-UHFFFAOYSA-N 482.942 2.555 0 40 JFAB O=C(c1cc(=O)c2ccc(Br)cc2o1)N(Cc1ccco1)[C@@H]1CCS(=O)(=O)C1 27989599 FHSGYFBPHREFCD-CYBMUJFWSA-N 466.309 2.978 0 40 JFAB O=C(c1ccc(F)cc1)N1CCC[C@@H](C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)C1 30773504 KDQPOZQROKBTGX-JOCHJYFZSA-N 499.608 2.700 0 40 JFAB COc1ccc2[nH]cc(CCNC(=O)CC[C@H]3N=C(O)N(Cc4ccc5c(c4)OCO5)C3=O)c2c1 36596777 XBSQYXIODFOVGS-HXUWFJFHSA-N 478.505 2.669 0 40 JFAB biogenic CCOc1ccc(-n2ccn3c(SCC(=O)NCc4cccc(OC)c4OC)nnc3c2=O)cc1 46047870 BWTDDSJFTOHSDA-UHFFFAOYSA-N 495.561 2.705 0 40 JFAB COc1ccc(CCN2CC(=O)N(c3ccc(C(C)C)cc3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OC 55408757 AVHQVMDXFISHSM-FCHUYYIVSA-N 472.607 2.884 0 40 JFAB CSc1ccc([C@@H]2NC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C3=C2C(=O)OC3)cc1 71326887 DWEPIWFXVONDQU-NRFANRHFSA-N 467.503 2.696 0 40 JFAB CCN1CCN(S(=O)(=O)c2ccc(NC(=O)Cc3cc(Cl)c4c(c3)OCCO4)cc2)CC1 95946654 QRZQNHYDGVQLGP-UHFFFAOYSA-N 479.986 2.619 0 40 JFAB O=C(O)C12C3(Cl)[C@]4(Cl)C5(Cl)C6(OCCO6)C(Cl)([C@]14Cl)[C@@]2(Cl)[C@@]53Cl 104078492 DIXQXBLKZUKOBK-YUAIBTFJSA-N 461.339 2.712 0 40 JFAB CC(C)C[C@H](C(=O)O)N1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5cccnc5)[C@H]34)[C@@H]2C1=O 217625550 BDHMULYMCDXLER-AVVPIEIESA-N 499.614 2.804 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O 222629561 GRTCJWYDDLTJAI-HNNXBMFYSA-N 485.528 2.813 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O 223708353 PTGLCZNKZJQYTE-MRXNPFEDSA-N 494.013 2.862 0 40 JFAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)NCc3ccc(CN4CCOCC4)cc3)CC2)cc1 224570006 VXUXOVUCVBBEPE-UHFFFAOYSA-N 485.650 2.685 0 40 JFAB COc1ccc(C)cc1N(CC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O 225461743 YWRJYJRWHDOROX-IBGZPJMESA-N 475.611 2.712 0 40 JFAB COC(=O)c1ccc(Cl)c(NS(=O)(=O)c2ccc(OC)c(N3C(=O)CCC3=O)c2)c1 225791397 DZYJTBHBDPEYIB-UHFFFAOYSA-N 452.872 2.589 0 40 JFAB O=C(c1cccc(N2CCCCS2(=O)=O)c1)N1CCOC[C@@H](Cc2cccn3nccc23)C1 257206962 BFQYHMKOPUIYDD-IBGZPJMESA-N 468.579 2.596 0 40 JFAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NC[C@H]3COc4ccccc4O3)Oc3ccccc32)cc1 260888500 BAMMIWQOORMMBZ-MHECFPHRSA-N 480.542 2.908 0 40 JFAB CCOC(=O)N1CCN(S(=O)(=O)c2ccc(OC)c(NC(=O)c3ccc(C)cc3)c2)CC1 408562056 XLSRHEQXJKKCIS-UHFFFAOYSA-N 461.540 2.719 0 40 JFAB Cc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC(=O)N1CCN(c2ccccc2)CC1 408586339 BFSBYYLYBBHLST-UHFFFAOYSA-N 457.596 2.897 0 40 JFAB CCS(=O)(=O)N(CC(=O)NCCSCc1ccccc1C)c1ccc2c(c1)OCCO2 408703650 VTVHAFGVHWMHKZ-UHFFFAOYSA-N 464.609 2.972 0 40 JFAB CC(C)CC(=O)N1CCCN(C(=O)c2ccc3c(c2)n(C)c(=O)n3C)CCNCc2ccccc21 618016906 CDYJJDWEAAIVCV-UHFFFAOYSA-N 477.609 2.892 0 40 JFAB CC(C)[C@H](NC(=O)CCc1ccc2c(c1)CN(C(C)C)CC(=O)NCCCCCO2)C(=O)O 643577209 QYNMLAZGVPWGKZ-DEOSSOPVSA-N 461.603 2.734 0 40 JFAB CC(C)(C)OC(=O)N1CCN([C@@H]2CC(=O)N(c3cccc(I)c3)C2)CC1 1772715258 KRUNVXJSYPCLQY-MRXNPFEDSA-N 471.339 2.949 0 40 JFAB CCN(Cc1ccncc1)C(=O)[C@H]1CN(Cc2cccc(OCCO)c2)CC12CCOCC2 2056225258 GHAPEPSCYYVGPK-XMMPIXPASA-N 453.583 2.730 0 40 JFAB CCn1c(SCC(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)nnc1-c1ccco1 3450411 PKVKVVKAIKGAEA-UHFFFAOYSA-N 469.523 2.957 0 40 JFAB COc1cc(/C=C/C(=O)Nc2nnc(SCC(=O)NC[C@H]3CCCO3)s2)cc(OC)c1OC 8822269 GMBJGJBVZQJTTJ-PSKZRQQASA-N 494.595 2.603 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)NC(=O)NCC(C)C)n2CC 8826118 NLQKVONQBUZQJX-UHFFFAOYSA-N 469.633 2.661 0 40 JFAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)cc1 9356116 XTPLBPCPVUATDQ-UHFFFAOYSA-N 499.614 2.943 0 40 JFAB COc1ccc(-c2cc(-c3nnc(SCC(=O)Nc4ccc(Cl)cn4)n3N)n[nH]2)cc1 9487257 RSYVNSKTBCJJDF-UHFFFAOYSA-N 456.919 2.837 0 40 JFAB CC(C)[C@@H](NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl)C(=O)Nc1ccc2c(c1)OCCO2 9513831 ZKOVFIZDBJFECH-HXUWFJFHSA-N 495.985 2.755 0 40 JFAB Cc1ccc(NC(=O)CN(Cc2cccs2)C[C@@H]2CCCO2)cc1S(=O)(=O)N1CCOCC1 9585102 ICCCKBWYEGFJPH-FQEVSTJZSA-N 493.651 2.697 0 40 JFAB COc1ccc2cc([C@]3(C)NC(=O)N(CC(=O)N4CC(=O)Nc5ccccc54)C3=O)ccc2c1 9691392 PYZUIHGAHHRPLW-VWLOTQADSA-N 458.474 2.601 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)Cn1nnc(-c2ccccc2C)n1 9762618 INODMWGLXSMZEQ-UHFFFAOYSA-N 484.582 2.861 0 40 JFAB COC(=O)C1=C(CS(=O)(=O)c2ccc(OC)c(Cl)c2)NC(=O)N[C@@H]1c1ccccc1 10273341 BEYMCZJGHRVIFN-GOSISDBHSA-N 450.900 2.604 0 40 JFAB CCn1/c(=N\C(=O)c2ccc(S(=O)(=O)N(CCOC)CCOC)cc2)sc2ccccc21 11726415 ZXGQVSHKRRQLPR-GHVJWSGMSA-N 477.608 2.747 0 40 JFAB Cc1cc(N2C(=O)CCS2(=O)=O)cc(C)c1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1 11907100 UYONICAKVPGVFL-UHFFFAOYSA-N 498.026 2.534 0 40 JFAB COc1cc(C(=O)N2CCN(CC(=O)Nc3cc(C)on3)CC2)ccc1OCc1ccccc1 12792924 LYPRTETVBMRXEK-UHFFFAOYSA-N 464.522 2.967 0 40 JFAB CCOC(=O)c1[nH]c(C)c(C(=O)N2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)c1C 12990341 BYHXAIVSGYJFKU-UHFFFAOYSA-N 471.938 2.747 0 40 JFAB C[C@H](C(=O)NCCN1C(=O)S/C(=C\c2ccc(Cl)cc2Cl)C1=O)N1C(=O)CCC1=O 13022257 SNYVDTRILSUNAQ-DOQDJBIESA-N 470.334 2.683 0 40 JFAB COc1ccccc1N(CCC(N)=O)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 14122243 MRMCRXMABVDRFO-UHFFFAOYSA-N 499.633 2.883 0 40 JFAB CCCn1nc(C(=O)N(Cc2nc3ccccc3c(=O)[nH]2)C[C@@H]2CCCO2)c2ccccc2c1=O 14572450 IBVMPZNCPOBMQS-KRWDZBQOSA-N 473.533 2.864 0 40 JFAB COCc1cnc2c(c1SCC(=O)Nc1cccc(C(F)(F)F)c1)c(=O)n(C)c(=O)n2C 15883775 STYNSKXNCIAXGJ-UHFFFAOYSA-N 468.457 2.528 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(=O)O)cc3)c(=O)n2[C@H]1c1cccs1 16682429 HUCCSZUDZVGQKO-FYXHJSOBSA-N 454.529 2.558 0 40 JFAB O=C([C@H]1COc2ccccc2O1)N1CCN(Cc2nc(-c3ccccc3OC(F)F)no2)CC1 16685028 XLQBTBLUFOXTRI-LJQANCHMSA-N 472.448 2.822 0 40 JFAB CCCn1c(=O)c2ccccc2n2c(S[C@H](C)C(=O)N3CC(=O)Nc4ccccc43)nnc12 16872648 SINHHAHEVMCQJQ-CQSZACIVSA-N 462.535 2.920 0 40 JFAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3ccco3)cc(C(=O)NCCCOC(C)C)c12 16993018 AXFNSKYCMRVYKC-INIZCTEOSA-N 460.556 2.904 0 40 JFAB CN1CCN(CN2C(=O)[C@@](O)(CC(=O)c3ccc(Br)s3)c3ccccc32)CC1 20414360 SZNFAEFWSGYJCZ-HXUWFJFHSA-N 464.385 2.523 0 40 JFAB O=C(Nc1ccccc1C(=O)N1CCOCC1)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 20460399 SUSUCVHQTPRVAK-JOCHJYFZSA-N 499.633 2.772 0 40 JFAB COc1ccc(OC)c(CN(CCCN2CCOCC2)S(=O)(=O)c2ccc(NC(C)=O)cc2)c1 20503065 YRWVMPHSCMCRCX-UHFFFAOYSA-N 491.610 2.575 0 40 JFAB C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)NCc2ccc(Cn3cncn3)cc2)cc1 32868933 WOEUONCLBACPSV-SFHVURJKSA-N 453.568 2.820 0 40 JFAB C[C@@H]1C[C@@H](C)CN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCSc2nc3ccccc3[nH]2)C1 33535951 MZEMIHPLVJTRQT-ZIAGYGMSSA-N 453.572 2.574 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)c1ccccc1Br 33580531 BQRLTOAINJLVFM-UHFFFAOYSA-N 482.352 2.818 0 40 JFAB COc1cc([C@@H]2CC(=O)Nc3c(C(=O)O)cn(-c4cccc(F)c4)c32)ccc1OCC(N)=O 49544146 ZPKSCQOPEUMZJG-HNNXBMFYSA-N 453.426 2.661 0 40 JFAB CC(C)[C@H](NCC(=O)N(Cc1ccco1)[C@@H]1CCS(=O)(=O)C1)c1ccc2c(c1)OCCCO2 49581209 FROSIILCFGPCOT-DVECYGJZSA-N 476.595 2.944 0 40 JFAB COc1ccc(CCNC(=O)C(=O)NC[C@H](c2ccco2)N2CCN(c3ccccc3F)CC2)cc1 56945841 NUWYVPNNCFOHHJ-XMMPIXPASA-N 494.567 2.766 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 223431143 KLGYXXYTZRGOFV-IBGZPJMESA-N 482.002 2.668 0 40 JFAB COc1ccc(N(CCCC(=O)NCc2ccc(OC)c(OC)c2OC)S(C)(=O)=O)cc1 223794852 ORDIBRSCTMVVDW-UHFFFAOYSA-N 466.556 2.584 0 40 JFAB COc1ccc(OC)c([C@H](C)NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)c1 224245245 UBWCOLGILCVOSH-BUXKBTBVSA-N 454.932 2.762 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O 225437977 LTMKPNYQVXRGGM-QGZVFWFLSA-N 479.574 2.544 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 225478620 DHGKCYVQPLOICJ-MRXNPFEDSA-N 496.427 2.687 0 40 JFAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 225570250 SHVQVJOPEWCIFP-RXVVDRJESA-N 485.606 2.862 0 40 JFAB Cc1ccc2nccc(N3CCC[C@](O)(CN(C)C(=O)c4ccc(OCC(=O)O)cc4)C3)c2n1 257324196 WNQSNELXBBADGF-VWLOTQADSA-N 464.522 2.505 0 40 JFAB Cn1cnc(C(=O)N2CCC[C@](COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)C2)c1 257338791 YYZNDDCOZMCTJY-QHCPKHFHSA-N 460.962 2.624 0 40 JFAB CCc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1 260774553 XSANDNZBQNNIBB-LJQANCHMSA-N 489.638 2.966 0 40 JFAB CS(=O)(=O)N(CC(=O)NCCSCc1ccccc1Cl)c1ccc2c(c1)OCO2 409411157 DNQHQNZPNCPYEH-UHFFFAOYSA-N 456.973 2.884 0 40 JFAB COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)[C@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)C1 583652746 MVLXJSAAAKKOLW-FDFHNCONSA-N 471.598 2.503 0 40 JFAB biogenic COc1ccc(CN2CCOC[C@](O)(COc3ccc(F)cc3)C2)cc1OCCn1ccnc1 585275179 ZCAOCJUJZOMDCG-VWLOTQADSA-N 471.529 2.752 0 40 JFAB CC(=O)Nc1cc(C(=O)N2CCO[C@@]3(CCCCc4ccccc4OCCN(C)C3=O)C2)ccn1 643557519 XARDQFOEDOYXLY-SANMLTNESA-N 480.565 2.515 0 40 JFAB OC[C@@H](O)CN1CCOC[C@H](Cc2ccnc(Nc3ncc(-c4ccc(F)cc4)s3)c2)C1 2037849917 LVMXATCEFNJVJN-XLIONFOSSA-N 458.559 2.932 0 40 JFAB CCCn1nnc(NC(=S)NC(=O)c2cc(Br)cc(Br)c2OC)n1 665233 QTAQOAUMTFCZDQ-UHFFFAOYSA-N 478.170 2.744 0 40 JFAB CCOc1ccc(S(=O)(=O)N2C[C@H](C)N(S(=O)(=O)c3ccc(OCC)cc3)C[C@@H]2C)cc1 2749254 QFPSSRLWMYUXND-ROUUACIJSA-N 482.624 2.956 0 40 JFAB CCOc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)NCCCn2ccnc2)cc1 6467706 ZTQYYQFUBJZJHH-QHCPKHFHSA-N 468.579 2.604 0 40 JFAB Cc1cccc(NS(=O)(=O)c2ccc(C)c(NC(=O)CNC3=NS(=O)(=O)c4ccccc43)c2)c1 8725707 DFIGIUIGGZQZDW-UHFFFAOYSA-N 498.586 2.781 0 40 JFAB COc1ccc(C2(CN3C(=O)N[C@@H](CCC(=O)NCc4ccccc4)C3=O)CCOCC2)cc1 8765416 WKXPKMHNNUHJCX-QFIPXVFZSA-N 465.550 2.760 0 40 JFAB biogenic CCOc1ccc(C(=O)Nc2nnc(SCC(=O)NC[C@H]3CCCO3)s2)cc1OCC 8823472 UPACYDWJMJCRBK-CQSZACIVSA-N 466.585 2.975 0 40 JFAB CCNC(=O)NC(=O)[C@H](Sc1nnc(CN2CCCCCC2=O)n1CC)c1ccccc1 9056757 SXVIPNZTQIBMGC-LJQANCHMSA-N 458.588 2.880 0 40 JFAB CC(C)(C)NC(=O)CN1CCCN(C(=O)c2ccc(OCc3cn4ccccc4n3)cc2)CC1 9116024 WTGKYFUOTILOAN-UHFFFAOYSA-N 463.582 2.976 0 40 JFAB COc1ccc(-c2nnc(SCC(=O)N[C@H](c3ccc(F)cc3)c3nccn3C)n2N)c(OC)c1 9318825 XCHZWDYJXMNMOL-HXUWFJFHSA-N 497.556 2.547 0 40 JFAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CN1C(=O)N[C@](C)(c2ccc3c(c2)OCCO3)C1=O 9337435 IESYOGXNTKSDGP-RUZDIDTESA-N 475.505 2.666 0 40 JFAB O=C(c1ccc(N2CCCS2(=O)=O)cc1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 9365454 NHCYFUQDYULSGK-UHFFFAOYSA-N 499.614 2.526 0 40 JFAB C[C@H]1Cc2cc(C(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)ccc2N1S(C)(=O)=O 9459997 KVESBFMLUDLAAD-HNNXBMFYSA-N 454.552 2.518 0 40 JFAB CN(Cc1cnn(Cc2ccccc2)c1)C(=O)c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1 9545007 JHVJQEJXVYHUER-JOCHJYFZSA-N 468.579 2.661 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)CCOc2ccccc2)c1 9662913 UFZVRSJUNFLEMV-UHFFFAOYSA-N 461.584 2.961 0 40 JFAB O=C(COC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1ccc2[nH]c(=O)[nH]c2c1 9670154 GDHJXYUUWVHFNA-UHFFFAOYSA-N 472.457 2.568 0 40 JFAB CCCn1c(SCC(=O)Nc2ccc3c(c2)OCCCO3)nc2cc(S(N)(=O)=O)ccc21 9672259 WKOQGYWTABXUKU-UHFFFAOYSA-N 476.580 2.986 0 40 JFAB CCOC(=O)C1=C(CSc2nc3ccccc3c(=O)n2-c2cc(C)ccn2)NC(=O)N[C@@H]1C 9713090 NTEWVITTXWFHKO-CQSZACIVSA-N 465.535 2.700 0 40 JFAB CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1OCC(=O)Nc1ccc(OC)c(OC)c1 9761804 BWIMFXHIXVWQRV-UHFFFAOYSA-N 467.478 2.752 0 40 JFAB O=C(COC(=O)CCNS(=O)(=O)c1ccc(Cl)cc1)N[C@H]1CCCc2ccccc21 9816077 YBKJQZBCEDZMTO-IBGZPJMESA-N 450.944 2.745 0 40 JFAB CCOC(=O)C1=C(CS(=O)(=O)c2ccc(C)c(C)c2)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1 10433668 SXIGSECYXCMHAJ-QFIPXVFZSA-N 488.562 2.966 0 40 JFAB Cc1cccc(Cn2c3c(=O)n(C)c(=O)n(C)c3n3c(-c4c(F)cccc4Cl)nnc23)c1 10968727 KBNHTMNOUMMZCP-UHFFFAOYSA-N 452.877 2.898 0 40 JFAB COCCNC(=O)[C@H](c1ccc(F)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C)cc1C 12467259 AWGJGEWCZHGGPE-FQEVSTJZSA-N 499.568 2.731 0 40 JFAB CCn1c(=O)c(C)nc2cc(C(=O)O[C@@H](C)C(=O)c3ccc(NS(C)(=O)=O)cc3)ccc21 12557268 AOSRPPILQDWSDE-AWEZNQCLSA-N 457.508 2.525 0 40 JFAB O=C(COC(=O)CCC1CCCC1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 12660364 VKFOHGRQFDODOG-UHFFFAOYSA-N 458.964 2.813 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)CCS(=O)(=O)c2ccc(C)cc2)c1 12798294 UUAQXDGEVAEPHE-UHFFFAOYSA-N 468.597 2.837 0 40 JFAB CN(C)S(=O)(=O)c1ccc(C(=O)O[C@@H](CNS(=O)(=O)c2ccccc2)c2ccccc2)cc1 13148007 YKOUSIAMNJKGQH-QFIPXVFZSA-N 488.587 2.814 0 40 JFAB CC(C)[C@H](c1nnnn1Cc1ccco1)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 13498808 KFBWITFUDJBVTO-HSZRJFAPSA-N 494.552 2.509 0 40 JFAB COc1ccc(N([C@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)S(C)(=O)=O)cc1Cl 13680124 SOCASMSIFGEOMM-OAHLLOKOSA-N 492.985 2.940 0 40 JFAB Cc1ccc(NC(=O)CSc2nnc(NC(=O)CSc3nnc(N)s3)s2)cc1 15188125 BHOLDEXKLRBBJN-UHFFFAOYSA-N 453.600 2.742 0 40 JFAB O=C(COC(=O)CNS(=O)(=O)c1ccc(Br)cc1Cl)Nc1ccc(Cl)cn1 16044023 KQHVVPYDXVZZDU-UHFFFAOYSA-N 497.154 2.611 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)N[C@@H](c3ccccc3)c3nccn3C)c2)C[C@@H](C)O1 18233583 UXFZIESTVACBHO-SVMVAKDDSA-N 468.579 2.737 0 40 JFAB COC(=O)C1=C(NCCc2ccc(OC)c(OC)c2)C[C@@](C)(O)[C@@H](C(=O)OC)[C@H]1c1ccccc1 22146303 CHCBNBXOVYBRHA-CAKYRVLISA-N 483.561 2.991 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccncc3)c(=O)n2[C@H]1c1ccc(OCC)c(OCC)c1 22752051 YLGSGRXMEPRMFO-CVGPFBNFSA-N 493.585 2.991 0 40 JFAB Cc1ccc(NC(=O)[C@H](C)N2CCN(CC(=O)N3CCCCC3)CC2)c(Br)c1 22930491 ZKIVPMYDUQVWCZ-KRWDZBQOSA-N 451.409 2.715 0 40 JFAB COc1ccc(C)cc1CN1CCN(C(=O)CCc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)CC1 23935580 OLTJTDQOBBMKEH-UHFFFAOYSA-N 486.576 2.703 0 40 JFAB O=C(COc1ccc(F)cc1F)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 24554281 NIYNPFMGAATPEZ-UHFFFAOYSA-N 464.412 2.896 0 40 JFAB COC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCN(c2ccc(C(F)(F)F)cn2)CC1 29074217 UMNXNYYYSXKZPI-UHFFFAOYSA-N 486.516 2.854 0 40 JFAB COc1ccc2c(c1OC)C(=O)O[C@H]2NC1N2CC3(C)CN1CC(C)(C2)C3c1ccc2c(c1)OCO2 32123981 RAJSWMOGCZCSQW-OXSZVJBLSA-N 493.560 2.916 0 40 JFAB biogenic CCOC(=O)c1c(NC(=O)CN2C(=O)C(=O)N(CCOC)C2=O)sc(Cl)c1-c1ccccc1 32888474 YVZKMJPLMNNOQG-UHFFFAOYSA-N 493.925 2.621 0 40 JFAB CCCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CCS(=O)(=O)c1ccc2c(c1)OCCO2 32983145 RAZDGPGLWFYFEC-UHFFFAOYSA-N 485.562 2.687 0 40 JFAB CN(C(=O)COC(=O)CN1C(=O)[C@@H]2CCCC[C@H]2C1=O)[C@]1(c2ccccc2Cl)CCCCC1=O 36879678 YMZFMZIYCGASAI-BFIDETRKSA-N 488.968 2.855 0 40 JFAB CC[C@@H](c1nnnn1CCOC)N(Cc1ccco1)Cc1cc2cc(OC)ccc2[nH]c1=O 57641090 UKOJFSWERCXVCM-NRFANRHFSA-N 452.515 2.916 0 40 JFAB O=C(CNCc1ccccc1Cl)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 58219051 RHNSZDPSRXMKIT-UHFFFAOYSA-N 458.367 2.743 0 40 JFAB O=C(CCn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O)NCCCN1CCOCC1 85878707 RYSYTCZIRZWHCZ-UHFFFAOYSA-N 485.588 2.803 0 40 JFAB biogenic Cc1ccc([C@@H]2Cn3nnc(C(=O)N4CCN(C(=O)Cc5cccc(F)c5)CC4)c3CO2)cc1 97943605 FSVZEYIBKNOAMS-QFIPXVFZSA-N 463.513 2.524 0 40 JFAB Cc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3Cl)C2)cc1Cl 138921208 VYLSFYMTRZVIMU-CYBMUJFWSA-N 464.305 2.977 0 40 JFAB COc1ccc(S(=O)(=O)N(C)CC(=O)N[C@@H](C)COc2ccc(C)c(C)c2)cc1OC 222938622 QKPXHDIEFWXOIK-KRWDZBQOSA-N 450.557 2.525 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1 222962520 WRAVZLKWNOOGGY-GOSISDBHSA-N 487.622 2.622 0 40 JFAB CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 223538190 FODCYDHEUDDNLN-HXUWFJFHSA-N 489.638 2.837 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 224528406 FPUWXESDXLWYRT-JOCHJYFZSA-N 475.611 2.713 0 40 JFAB CC[C@@H](C(=O)NC[C@@H]1COc2ccccc2O1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 225276063 AQAGGMRHDDFDPW-PBHICJAKSA-N 456.923 2.980 0 40 JFAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 225586188 HROIEAVSQGHYLM-HNNXBMFYSA-N 485.528 2.812 0 40 JFAB Cc1cc(O)cc(=O)n1CC(=O)N1CCCC[C@H]1C1CCN(C(=O)Cc2ccccc2F)CC1 257257987 KRXJACDKNQUEAU-QHCPKHFHSA-N 469.557 2.864 0 40 JFAB COc1cccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCc4ccco4)CC3=O)cc2)c1 408615236 NTHABLDFKOWNFR-KRWDZBQOSA-N 463.490 2.975 0 40 JFAB COC(=O)c1cc(NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc(C(=O)OC)c1 408616749 BQUWXWRIBSRHDK-UHFFFAOYSA-N 489.333 2.971 0 40 JFAB O=C(COC(=O)CN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1cc(C(F)(F)F)ccc1Cl 408651515 BEFFFZCHZXJQOJ-DIRVTVSLSA-N 456.804 2.648 0 40 JFAB O=C(COCC(=O)N1CCO[C@H](c2ccc(F)c(F)c2)C1)N1CCO[C@@H](c2ccc(F)c(F)c2)C1 517938879 CKABDRCWXALJSR-SZPZYZBQSA-N 496.457 2.760 0 40 JFAB CC(=O)N1CCCN(C)CCN(C(=O)CCCn2cnc3ccccc3c2=O)Cc2ccccc21 643557198 KINFRRROXZLNAW-UHFFFAOYSA-N 475.593 2.894 0 40 JFAB CN(CCCC[C@H]1C(=O)N(C)CCCCCOc2ccccc2C(=O)N1C)C(=O)c1cnn(C)c1 643560107 ZMKKHRXIBIJYOO-QFIPXVFZSA-N 483.613 2.824 0 40 JFAB CC(=O)N1CCCN(C2CCOCC2)CCCN(C(=O)Cc2nonc2C)Cc2ccccc21 643579945 NFAKYWWRIKIGBH-UHFFFAOYSA-N 469.586 2.577 0 40 JFAB Cc1cc(C(=O)N2CC3(C2)[C@H](C(=O)N2CCOCC2)c2ccccc2C(=O)N3C(C)C)c(C)o1 1549174411 FMBAYLCBAKNVET-QFIPXVFZSA-N 465.550 2.598 0 40 JFAB O=C(NC1CC1)c1nnc2n1C[C@@H]1N(C(=O)CCc3ccc[nH]3)CC[C@]1(c1ccccc1)CC2 2055746426 CRMXWVRSEAAOHU-LVXARBLLSA-N 458.566 2.616 0 40 JFAB C[C@H]1CCc2c(sc(NC(=O)COc3ccc(F)cc3)c2C(=O)N[C@@H]2CCS(=O)(=O)C2)C1 2414034 DGUOQEUSLVXAQJ-DZGCQCFKSA-N 480.583 2.946 0 40 JFAB O=C(CC[C@H]1N=C2c3ccccc3NC(=S)N2C1=O)NC1CCN(Cc2ccccc2)CC1 2966778 ICRWAULAPUNUJD-OAQYLSRUSA-N 461.591 2.915 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3)c(=O)n2[C@H]1c1cc(OC)ccc1OC 2987311 LQCGQVLKHZECAF-WLJFKGHSSA-N 464.543 2.816 0 40 JFAB COCCN(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCCC1)c1cccc(OC)c1 4410222 IEEZHJASHVRCMW-HSZRJFAPSA-N 471.554 2.683 0 40 JFAB O=C(CCCn1c(=O)[nH]c2ccsc2c1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 4763590 KGQJJOGLQZCNDE-UHFFFAOYSA-N 466.485 2.899 0 40 JFAB O=C1CSc2ccc(C(=O)N3CCN(c4cnn(-c5ccccc5)c(=O)c4Cl)CC3)cc2N1 8921223 TVZXMYZDEWPRJQ-UHFFFAOYSA-N 481.965 2.893 0 40 JFAB O=C1COc2ccc(S(=O)(=O)N3CCN(c4nc(-c5ccc(F)cc5)cs4)CC3)cc2N1 9409926 RBYLYQBGYMJTHM-UHFFFAOYSA-N 474.539 2.791 0 40 JFAB COc1ccccc1-c1nnc(NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)o1 9412597 JJCJDJQEKSWWJV-GJZGRUSLSA-N 472.523 2.795 0 40 JFAB CCOc1cc(/C=C/C(=O)OCC(=O)N[C@@H]2CCS(=O)(=O)C2)ccc1OCc1ccccc1 9511250 UEVMMYWYVPDGQB-WAEYIKQSSA-N 473.547 2.524 0 40 JFAB Cc1cc(NC(=O)COC(=O)CCCNC2=NS(=O)(=O)c3ccccc32)ccc1Br 9585300 BLRXQRBJQNQSQI-UHFFFAOYSA-N 494.367 2.758 0 40 JFAB COc1ccc(CCNC(=O)Cn2c(=O)n(-c3ccccc3)c(=O)c3sccc32)cc1OC 9598629 YBIAHQRVMDVCDC-UHFFFAOYSA-N 465.531 2.590 0 40 JFAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)c1 9632708 ITVLBFPBNADCOP-UHFFFAOYSA-N 474.004 2.873 0 40 JFAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)NCCCn2ccnc2)C1 9667789 YYYURTHGOXEYFV-MRXNPFEDSA-N 454.980 2.542 0 40 JFAB Cc1ccc(CNC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2ccc(F)c(C)c2)cc1 9748111 KDWBBSJSQNGZID-FQEVSTJZSA-N 475.586 2.808 0 40 JFAB COc1ccc(NC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2ccc(F)c(C)c2)cc1 9748141 YALFCMJHTFTUDG-SFHVURJKSA-N 477.558 2.831 0 40 JFAB CC(=O)Nc1ccc(NC(=O)c2cn(C)c3c(=O)n(-c4ccc(Cl)cc4)c(=O)[nH]c23)cc1 9820216 HVJZIBLFYBLVJY-UHFFFAOYSA-N 451.870 2.882 0 40 JFAB Cn1cnnc1SCC(=O)Nc1ccc(C(=O)NC[C@@H](c2ccco2)N2CCCC2)cc1 9911876 NENXJBQIIRCSQF-SFHVURJKSA-N 454.556 2.706 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(c4ccccc4OC)CC3)C2)cc1C 9974586 ZRZZQWKFASTDKA-FQEVSTJZSA-N 487.622 2.762 0 40 JFAB COc1ccc(-c2nnc3n(Cc4c(F)cccc4Cl)c4c(=O)n(C)c(=O)n(C)c4n23)cc1 10969541 AROQKJWBNBHIAW-UHFFFAOYSA-N 468.876 2.598 0 40 JFAB CCCc1cc(=O)oc2cc(OCC(=O)NCCC(=O)N3CC[C@]4(O)CCCC[C@H]4C3)ccc12 11866996 FLIUMQRYYCMZRJ-AFMDSPMNSA-N 470.566 2.784 0 40 JFAB O=C(NCCn1ncc2c(=O)n(Cc3ccc(F)cc3)cnc21)c1ccc(Br)o1 12071772 QYVTUCFRNDGPAI-UHFFFAOYSA-N 460.263 2.566 0 40 JFAB Cc1ccc(NC(=O)C[S@](=O)CC(=O)N(CC(=O)NC(C)(C)C)c2ccccc2C)cc1 12472712 KXDFYLUXWCYVLU-JGCGQSQUSA-N 457.596 2.939 0 40 JFAB C[C@H](OC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C)C(=O)N1c2ccccc2C[C@@H]1C 12582421 QZYBZIWJTWENDB-IRXDYDNUSA-N 498.605 2.666 0 40 JFAB CCn1c(CCC(=O)Nc2nc3c(s2)CCC3)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 12630136 REZFISNLQIQYDJ-UHFFFAOYSA-N 489.623 2.594 0 40 JFAB COc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)C(=O)NC2CCCCC2)C(C)C)cc1 12641460 LNTAYERLMQLRJC-FGZHOGPDSA-N 459.587 2.717 0 40 JFAB CC1(C)OC[C@H](NC(=O)CCC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)[C@H](c2ccccc2)O1 12656196 SDTJJRVVRLZXMW-NYWXEVPUSA-N 479.577 2.583 0 40 JFAB biogenic CC[C@]1(C)NC(=O)N(NC(=O)CSc2nc3ccccc3c(=O)n2-c2cccc(Cl)c2)C1=O 12765809 YXTALFCRWXRLAB-QFIPXVFZSA-N 485.953 2.883 0 40 JFAB COc1ccc(C(=O)Nc2ccccc2C(=O)OCC(=O)C(C)(C)C)cc1S(=O)(=O)N(C)C 12778864 HOOZTHXYKKMPCP-UHFFFAOYSA-N 476.551 2.970 0 40 JFAB O=C1CSc2ccc(C(=O)N3CCN(S(=O)(=O)c4ccccc4Cl)CC3)cc2N1 12880868 PTHRVADUUJFKCH-UHFFFAOYSA-N 451.957 2.531 0 40 JFAB Cc1cccc(CN2CCN(C(=O)CSc3n[nH]c(=O)n3CCc3ccccc3)CC2)c1 12923794 OXESHJJQRCTOEN-UHFFFAOYSA-N 451.596 2.559 0 40 JFAB CCOc1ccc([C@@H](C(=O)NC(C)(C)C)N(CCOC)C(=O)Cn2nnc3ccccc32)cc1OC 13029236 MFHPODVUTLXIRC-DEOSSOPVSA-N 497.596 2.970 0 40 JFAB COc1ccccc1C[C@H](NC(C)=O)C(=O)NC1CCN(C(=O)Nc2ccc(C)cc2)CC1 13085254 GQZVHRBXWONFSZ-QFIPXVFZSA-N 452.555 2.864 0 40 JFAB C[C@@H]1CCCCN1C(=O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1 13149589 TYOLFOADGZWSFK-CQSZACIVSA-N 478.840 2.810 0 40 JFAB O=c1[nH]c(NC2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)nc2c1CCCC2 13564762 BTNNABAMNLCDQX-UHFFFAOYSA-N 456.490 2.933 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnc(-c2ccc(F)cc2)o1 15088594 QMUQDBMLTRSHEZ-UHFFFAOYSA-N 492.554 2.936 0 40 JFAB O=C(NCCc1c[nH]c2ccccc12)[C@@H]1[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C[C@]23C=C[C@H]1O3 15894183 UTEXEVRNNFJJAJ-IFZRMHHFSA-N 471.513 2.538 0 40 JFAB biogenic COc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O 16001020 NPAYUIISMDEQGJ-HZNUMKHLSA-N 455.873 2.919 0 40 JFAB O=C(Cc1csc(-c2ccc(F)cc2)n1)NCc1ccccc1CS(=O)(=O)N1CCOCC1 17591854 CTPCONSKWSIXNL-UHFFFAOYSA-N 489.594 2.970 0 40 JFAB CCOC(=O)N1CCN(C(=O)C[C@@H](c2ccc(OC)cc2)N(C)S(=O)(=O)c2ccccc2)CC1 19936183 VFUCWVNUDNEPMM-QFIPXVFZSA-N 489.594 2.748 0 40 JFAB CN(C)S(=O)(=O)N(CC(=O)Nc1ccc(I)cc1)c1ccc(F)cc1 20245089 UWXBGCMUUJOTMG-UHFFFAOYSA-N 477.299 2.682 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N1CCN(Cc2csc(C)n2)CC1 22225624 GWYWHZKGNLNSFB-UHFFFAOYSA-N 492.667 2.983 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(NC(=O)CC[C@H]3Cc4ccccc4NC3=O)CC2)cc1 22326322 PJLFIQQODGRRMH-SFHVURJKSA-N 471.579 2.556 0 40 JFAB Cc1nccn1-c1ccc(CNC(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)cc1 22512651 AFDSLMHLOIQMSR-UHFFFAOYSA-N 470.551 2.772 0 40 JFAB Cc1cccc(NC(=O)CN2CCN(CC(=O)Nc3ccc4c(c3)OCCCO4)CC2)c1C 22798702 DGVIHDMAXWBPCV-UHFFFAOYSA-N 452.555 2.660 0 40 JFAB CC(C)(C)C(=O)COC(=O)[C@H](CCS(C)(=O)=O)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 24522450 LOADEUFMAIHRKP-AWEZNQCLSA-N 478.350 2.551 0 40 JFAB CCCCn1c(=O)n(C[C@@H](O)COc2ccc3ccccc3c2)c(=O)c2c1nc(CO)n2CCC 24972424 BGPSDJQYLIYNLY-HXUWFJFHSA-N 480.565 2.655 0 40 JFAB CCCCn1c(=O)n(C[C@@H](O)COc2ccc(Cl)cc2Cl)c(=O)c2c1nc(CO)n2CCC 25052094 PUQDNTIXSGLKKZ-OAHLLOKOSA-N 499.395 2.809 0 40 JFAB CCc1ccccc1NC(=O)CSC1=N[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1OC 32640024 YPFZEXGVYMKZCW-PKOBYXMFSA-N 459.593 2.971 0 40 JFAB NS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N[C@@H]2CCSc3ccc(Cl)cc32)c1 32843058 YEXOOLMEWYLXII-QGZVFWFLSA-N 468.000 2.791 0 40 JFAB O=C(Cn1nc2c(-c3nc(-c4ccccc4)no3)cccn2c1=O)N1CCN(c2ccccc2F)CC1 33301228 MNZWSIDJLVXSFB-UHFFFAOYSA-N 499.506 2.701 0 40 JFAB COc1ccc(CNC(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)cc1OC 38753487 OKMCSYVPRSEODK-UHFFFAOYSA-N 457.346 2.549 0 40 JFAB O=C(Cn1cnc2c(nnn2Cc2cccc(F)c2)c1=O)Nc1ccc(Br)cc1 40478205 JWSQOEYUKNWVBX-UHFFFAOYSA-N 457.263 2.577 0 40 JFAB O=C(NCCNC(=O)c1cc2c(cc1Cl)OCCO2)c1cc2c(cc1Cl)OCCO2 41126418 CWIRNRRDWKKIDL-UHFFFAOYSA-N 453.278 2.696 0 40 JFAB CN(C)S(=O)(=O)c1ccc(C(=O)NCC2CCN(C(=O)Nc3ccc(F)cc3)CC2)cc1 44005891 KJCXFPGNISIOIU-UHFFFAOYSA-N 462.547 2.750 0 40 JFAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3cccc(Cl)c3)CC1)n2CCc1ccccc1 56952817 SBXPRKBXHJUTPY-UHFFFAOYSA-N 478.984 2.642 0 40 JFAB CC(=O)c1cc2c(cc1NC(=O)Cn1c(N3CCc4ccccc4C3)nc(C)cc1=O)OCO2 57506671 RWTNLYTXKOXEEH-UHFFFAOYSA-N 460.490 2.684 0 40 JFAB COC(=O)c1nc(NC(=O)CN2C(=O)CC3(CCCC3)C2=O)sc1CCc1ccccc1 79485194 IEQSZTLASJFJRS-UHFFFAOYSA-N 455.536 2.973 0 40 JFAB CCOc1ccc(/C=c2/sc3nc(=O)c(Cc4ccc(Cl)cc4)nn3c2=O)cc1OC 95951229 IUUSYJSCLHQLHB-XDHOZWIPSA-N 455.923 2.710 0 40 JFAB COc1ccc([C@@H]2c3sc(O)nc3S[C@H]3[C@H]2[C@H]2C[C@H]3[C@@H]3C(=O)N([C@@H](C)C(=O)O)C(=O)[C@@H]23)cc1 100708166 SVYMQMPCUJNMDW-OVFNIQBNSA-N 486.571 2.804 0 40 JFAB CN1C(=O)[C@@]23C[C@H]4C(C)(C)[C@]5(C[C@]41CN2CC[C@@]3(C)O)C(=O)Nc1c5ccc2c1OC=CC(C)(C)O2 101739667 UVZZDDLIOJPDKX-JDPLHSBZSA-N 493.604 2.796 0 40 JFAB biogenic O=C(Nc1ccccc1-n1ncc2c(=O)[nH]cnc21)[C@H]1CC(=O)N(c2ccc3c(c2)CCC3)C1 106226595 WQYHXIPOYPIGBA-KRWDZBQOSA-N 454.490 2.589 0 40 JFAB C[C@@H](C(=O)NCCN1CCOCC1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl 222881874 LMSWGSDRRNKSFV-SFHVURJKSA-N 477.964 2.724 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 222902262 SQTXPXOGASDQGN-KRWDZBQOSA-N 466.003 2.968 0 40 JFAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223126078 GHDRYGPDJUSJKX-BWPNAZKDSA-N 457.546 2.799 0 40 JFAB O=S(=O)(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(Cl)cc1 224378170 QORLPGXKEHEGLP-UHFFFAOYSA-N 458.989 2.872 0 40 JFAB CCn1c(=O)sc2cc(S(=O)(=O)Nc3cc(S(=O)(=O)N4CCCC4)ccc3OC)ccc21 225694154 MLBHMEKMQAWQBT-UHFFFAOYSA-N 497.620 2.677 0 40 JFAB CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(O)cc4)c(=O)n32)cc1OCC 408937933 RFARRCKNDAWISW-BYUJNSPJSA-N 480.542 2.521 0 40 JFAB CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)CNC(=O)OC(C)(C)C)CCO2)C1=O 643556999 PSNFITOUMNLLMP-SANMLTNESA-N 489.613 2.763 0 40 JFAB C[C@@H]1NC(=O)C2(CCCCOCCCNC1=O)CCN(C(=O)Cc1ccc(Cl)cc1)CC2 643564778 FPCXEODDVOQFSN-SFHVURJKSA-N 464.006 2.703 0 40 JFAB CCN(c1ccc(C(=O)CN2C(=O)N[C@@](C)(c3ccc(Cl)cc3)C2=O)cc1)S(C)(=O)=O 8754708 XLDZJOXFYAVZBG-NRFANRHFSA-N 463.943 2.776 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)OCC(=O)NC34CC5CC(CC(C5)C3)C4)c2)C[C@H](C)O1 9096933 WIUMKRWSZZEIMG-NCXNUKSQSA-N 490.622 2.726 0 40 JFAB O=C(Nc1nc2c(s1)CCC[C@H]2C(=O)N1CCC2(CC1)OCCO2)c1ccc2c(c1)OCO2 9103551 RAHVNTSGZYTECJ-OAHLLOKOSA-N 471.535 2.910 0 40 JFAB CCc1cc2c(=O)c(-c3nncn3-c3ccccc3)coc2cc1OCC(=O)N[C@H](CC)C(=O)O 9111671 FZFOSZMRFJWARL-LJQANCHMSA-N 476.489 2.961 0 40 JFAB CCCn1c(CSc2nnc(C)n2C2CC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9219107 WNLPBQVBBJPDBJ-UHFFFAOYSA-N 476.628 2.994 0 40 JFAB O=C(NCCc1ccccc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)C1 9306507 MYLDAKMVATZBJP-HXUWFJFHSA-N 455.580 2.573 0 40 JFAB CN(C)S(=O)(=O)c1ccc(C(=O)N(c2ccc(Cl)cc2)[C@@H]2C=CS(=O)(=O)C2)cc1 9415636 JBIZFBJRHWHSNC-QGZVFWFLSA-N 454.957 2.548 0 40 JFAB CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3cc(-c4ccc(F)cc4)n[nH]3)n2N)cc1 9449626 NYCRCXWNSLQOIS-UHFFFAOYSA-N 466.502 2.877 0 40 JFAB CCN(C(=O)[C@@H](C)Sc1nnc(Cc2cccs2)n1C1CC1)[C@H]1CCS(=O)(=O)C1 9501459 XKYJKBXOFFSLIX-HIFRSBDPSA-N 454.643 2.782 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N2CCCN(Cc3ccc(F)cc3)CC2)CC1 9537002 RVFGRESVWDAKAY-UHFFFAOYSA-N 478.590 2.566 0 40 JFAB O=C(CSc1ccc2nnc(CCNC(=O)c3ccc(F)cc3)n2n1)NCc1ccccc1 9578722 NWTSHTCCLJKVNJ-UHFFFAOYSA-N 464.526 2.644 0 40 JFAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)Cn2nnc(-c3ccsc3)n2)c1 9591198 VJBKEPBZRISTHH-UHFFFAOYSA-N 454.537 2.865 0 40 JFAB CC(C)NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl 9725146 ILFDDPIBUFTJOD-UHFFFAOYSA-N 479.986 2.532 0 40 JFAB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1 10702903 QVJGIDZKLZXYFI-UHFFFAOYSA-N 472.567 2.530 0 40 JFAB COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H]3CCCCNC3=O)c(=O)cc1[C@@H](NC(C)=O)CC2 12660357 VWLKMUQBTGHUGM-PZJWPPBQSA-N 495.576 2.944 0 40 JFAB biogenic COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N[C@H]1CCSc2ccc(F)cc21 12932126 JAXUMFDPDHUODQ-SFHVURJKSA-N 466.556 2.822 0 40 JFAB CCCN(C(=O)[C@@H](C)SCc1nc2sc(C)c(C)c2c(=O)[nH]1)[C@H]1CCS(=O)(=O)C1 12979239 DCHHICCMNQLPJB-KGLIPLIRSA-N 457.643 2.649 0 40 JFAB COc1ccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)[C@@H]2C(=O)c2cccs2)c(OC)c1OC 13591902 WJAJGFVFAHBDFN-ZJNRKIDTSA-N 460.430 2.878 0 40 JFAB CN(C)C(=O)c1ccc(NC(=O)COc2ccc(CCO)cc2-n2nc3ccccc3n2)cc1 14368585 NVIKWCUBPWYXRM-UHFFFAOYSA-N 459.506 2.675 0 40 JFAB C[C@H]1CCC[C@H](C)N1C(=O)CSc1nnc(CN(c2ccccc2)S(C)(=O)=O)n1C 15019789 YENSGMJENYABGZ-HOTGVXAUSA-N 451.618 2.663 0 40 JFAB COc1ccc(CC(=O)N[C@H](c2nc3ccccc3[nH]2)C(C)C)cc1S(=O)(=O)N1CCOCC1 16699424 ICSARVLDPULFLJ-QHCPKHFHSA-N 486.594 2.648 0 40 JFAB CCN(CC)S(=O)(=O)c1cc(C(=O)NC[C@H](c2ccc(C)o2)N2CCOCC2)ccc1C 17817403 QJBFAOXCSBPLKE-HXUWFJFHSA-N 463.600 2.730 0 40 JFAB CCCCc1ccc(NC(=O)C(=O)NCCN2CCN(C(=O)c3cccc(F)c3)CC2)cc1 19831180 IQFJTYNSKOEKTD-UHFFFAOYSA-N 454.546 2.681 0 40 JFAB Cc1ccc(-c2nnc(CCC(=O)N3CCN(S(=O)(=O)Cc4ccccc4)CC3)o2)cc1 23040304 FYRTWXPCWGIRRZ-UHFFFAOYSA-N 454.552 2.652 0 40 JFAB CCCNS(=O)(=O)c1cc(C(=O)N2CCN(Cc3ccccc3)CC2)ccc1N1CCCC1 23227866 DSASINQJSWDUGR-UHFFFAOYSA-N 470.639 2.933 0 40 JFAB O=C(CSc1nnc(N2CCCC2)n1C[C@H]1CCCO1)Nc1ccc(CN2CCOCC2)cc1 24574724 FFTAWVBNBODHNT-OAQYLSRUSA-N 486.642 2.620 0 40 JFAB Cc1ccc(-c2noc([C@@H](C)N3CCN(C(=O)CCCN4C(=O)NC5(CCCC5)C4=O)CC3)n2)cc1 24873503 PBCUWERRGDCSCK-LJQANCHMSA-N 494.596 2.895 0 40 JFAB NS(=O)(=O)c1ccc(CCNc2nc(CN3CCOCC3)nc3sc4c(c23)CCCC4)cc1 25460531 JZFOFHWZPHCNIU-UHFFFAOYSA-N 487.651 2.704 0 40 JFAB Cc1nc(NC(=O)C2=NN(c3ccc(F)cc3)[C@@H](C(N)=O)C2)sc1Cc1ccc2c(c1)OCO2 29278265 MEGJOOVSPLBJLH-QGZVFWFLSA-N 481.509 2.969 0 40 JFAB Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)OCCOc1ccc(S(N)(=O)=O)cc1 29951067 FKQIPYIVRLAIDB-UHFFFAOYSA-N 468.535 2.702 0 40 JFAB CCN1CCN(C(=O)[C@H](C)OC(=O)c2cc(-c3ccccc3)c(N3CCOCC3)s2)CC1 32860318 JTZLQVCTUNMWNF-SFHVURJKSA-N 457.596 2.961 0 40 JFAB COc1ccc(C(=O)COC(=O)/C=C/c2c(C)nn([C@H]3CCS(=O)(=O)C3)c2Cl)cc1OC 32945105 ANYFVXIUBCYIRW-ZKKXHLJNSA-N 482.942 2.661 0 40 JFAB COCCCN(C(=O)c1oc2ccc(OC)cc2c1C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 32987998 HUEUTBSOUVNVOV-UHFFFAOYSA-N 458.515 2.521 0 40 JFAB C[C@]12CC[C@H](OC(=O)CCC(=O)O)C[C@H]1CC[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O 36367398 DCFUKJVLJQIHDB-SUWXFNHLSA-N 490.593 2.991 0 40 JFAB biogenic COc1cc(N2C[C@H](C(=O)NC[C@@H](c3cccc(F)c3)N(C)C)CC2=O)cc(OC)c1OC 43729328 ABBIVUJFWKDWPV-APWZRJJASA-N 459.518 2.624 0 40 JFAB O=C(Nc1nnc(Cc2ccccc2)s1)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1 44903839 ZAYFHSYZGWBBFZ-IBGZPJMESA-N 451.552 2.721 0 40 JFAB CCOC(=O)[C@H]1CCCN(C(=O)Cn2cccc2-c2nc(-c3ccc4c(c3)OCO4)no2)C1 57487077 FPIUXDZVWPMQQT-INIZCTEOSA-N 452.467 2.736 0 40 JFAB COc1ccc(NC(=O)Cn2nc3c(-c4nc(-c5ccccc5)no4)cccn3c2=O)cc1F 57504098 FRITXUYZKAUZOX-UHFFFAOYSA-N 460.425 2.999 0 40 JFAB Cc1ccccc1C(=O)N[C@H](CC(C)C)C(=O)N1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1 58314637 HOWYWOLNLPXMJG-HSZRJFAPSA-N 475.593 2.720 0 40 JFAB CCn1nc(C)c2nc(SCC(=O)NCc3ccco3)n(Cc3ccc(OC)cc3)c(=O)c21 64817216 JGUVYECRVKVXQR-UHFFFAOYSA-N 467.551 2.980 0 40 JFAB COc1ccccc1N1CCN(C(=O)[C@@H]2[C@H]3CC[C@@H](C3)N2S(=O)(=O)c2ccccc2)CC1 100816142 MPGKIAGCDLFWSI-YDHSSHFGSA-N 455.580 2.586 0 40 JFAB Cc1cc(C)c2c(NC(=O)CCN3C(=O)[C@H]4CCCC[C@H]4C3=O)c(C(=O)N3CCOCC3)sc2n1 102107238 ZBLVTTUGFHYKKB-CALCHBBNSA-N 498.605 2.889 0 40 JFAB O=C(CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 102843403 WATOREUPMMULKO-BGYRXZFFSA-N 461.584 2.755 0 40 JFAB O=S1(=O)CC[C@H](N(CCCN2CCOCC2)S(=O)(=O)c2ccc(C3CCCCC3)cc2)C1 104894468 YKEMSXIOFBCAKL-QFIPXVFZSA-N 484.684 2.634 0 40 JFAB Cc1cc(Cl)cc2c1NC(=O)[C@]21N[C@@H]([C@H](C)O)[C@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]21 105346637 PQBZPXSNEYDBOO-FRGLDDCUSA-N 474.344 2.603 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 223607527 WYJSQKJFWGWAAW-HXUWFJFHSA-N 459.612 2.931 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 224217194 RBMATHFURTZHCC-OAQYLSRUSA-N 485.606 2.863 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 224294076 CGYVBYBQTLJGIT-NRFANRHFSA-N 495.045 2.896 0 40 JFAB CCOc1ccc(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 224373352 IHAUWVGPZQGYTK-UHFFFAOYSA-N 468.597 2.617 0 40 JFAB CN(CCNS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1)c1ccccc1 224411129 YMGFNHRKDSRJMP-UHFFFAOYSA-N 451.961 2.859 0 40 JFAB CCOc1cc(/C=c2\sc3ncnn3c2=O)ccc1OCC(=O)Nc1ccc(Cl)cc1 256055330 BYLCDIQDZPSVDN-ZDLGFXPLSA-N 456.911 2.768 0 40 JFAB CC(C)N1CCC(C(=O)N2CC[C@H](Oc3ccc(F)cc3)[C@@H](CC(=O)N3CCN(C)CC3)C2)CC1 257205233 AYDMCDRTAMSVGE-DHLKQENFSA-N 488.648 2.706 0 40 JFAB O=C(Cn1cc(C(=O)N2CC[C@@H](C(=O)O)[C@H]2c2ccccc2Cl)ccc1=O)NC1CCCC1 257222882 DUZDAPQMUIDHIN-XMSQKQJNSA-N 471.941 2.849 0 40 JFAB O=C1CO[C@]2(CCCN(C(=O)c3ccc(-n4cccn4)nc3)CC2)CN1CCc1ccccc1 257309554 UBKABZUZGRAWKS-SANMLTNESA-N 459.550 2.734 0 40 JFAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCCN3CCOCC3)c(Cl)c2)cc1 408597076 WELQLOIZSGGZHI-UHFFFAOYSA-N 482.002 2.667 0 40 JFAB CCOc1ccc(NC(=O)COC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 408661326 MJWBNQVMPQVUEU-MXRFJIIXSA-N 488.540 2.985 0 40 JFAB COC(=O)[C@@H]1C[C@H](N(CCCCO)C(=O)OC(C)(C)C)CN1C(=O)OCc1ccccc1 1857793731 XQOLZEOCJUTWIN-OALUTQOASA-N 450.532 2.949 0 40 JFAB CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(Cl)ccc1OC[C@H](C)N)C(=O)O 2037879524 BIUPKYVRVJJBSH-ZRCAFCQKSA-N 475.973 2.633 0 40 JFAB COc1ccc(S(=O)(=O)CCc2nnc(NC(=O)c3ccc(OC)c(OC)c3)s2)cc1 2078906 JPPFAORTDZSMOS-UHFFFAOYSA-N 463.537 2.833 0 40 JFAB Cc1cc(Cl)c2c(c1)[C@]1(N[C@H](CCC(=O)O)[C@H]3C(=O)N([C@H](C)c4ccccc4)C(=O)[C@H]31)C(=O)N2 2129797 HWJONCYPAWENCD-WVFLDODXSA-N 481.936 2.995 0 40 JFAB biogenic Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)NC(=O)NC(C)(C)C)c2)cc1 3302925 GPOZMWYDHXPLEQ-UHFFFAOYSA-N 461.540 2.601 0 40 JFAB O=C(COC(=O)c1cccnc1SCC(=O)Nc1ccccc1OC(F)F)NC[C@@H]1CCCO1 8824749 OVNGUHFGYLDKMD-AWEZNQCLSA-N 495.504 2.866 0 40 JFAB CCN(CC)S(=O)(=O)c1cc(C(=O)N(Cc2ccco2)[C@H]2CCS(=O)(=O)C2)ccc1Cl 9314370 OYUCPRRPJIEBCY-INIZCTEOSA-N 489.015 2.793 0 40 JFAB CC(C)[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)NCc1ccccc1 9340527 PGJRZRKUDZXYNH-KNQAVFIVSA-N 475.586 2.684 0 40 JFAB COc1ccc(OC)c(NC(=O)CN2CCC(n3nnc(-c4ccc(OC)c(OC)c4)n3)CC2)c1 9482292 CFUGMLQKRRPSRS-UHFFFAOYSA-N 482.541 2.650 0 40 JFAB C[C@H](OC(=O)c1ccccc1NC(=O)c1ccco1)C(=O)N1CCN(C(=O)c2ccco2)CC1 9562526 YVSCRCKUPNPYDF-INIZCTEOSA-N 465.462 2.655 0 40 JFAB O=C(COC(=O)c1ccc(OC[C@@H]2CCCO2)cc1)NC(=O)Nc1ccc2c(c1)OCCO2 9634993 FEZUQGXKEAFBJF-SFHVURJKSA-N 456.451 2.521 0 40 JFAB COc1ccc(NC(=O)C(=O)NCC[C@H]2CCCCN2S(=O)(=O)c2ccc(F)cc2C)cc1 9749667 NZTXRXNVUHWCKK-LJQANCHMSA-N 477.558 2.831 0 40 JFAB CSc1ccc(CN(C)C(=O)CN2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1 11498090 AKXCBROMFLEDIY-UHFFFAOYSA-N 465.616 2.903 0 40 JFAB COc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCC3)c3ccc(C)cc3)n2)cc1OC 12480444 IORIUZKEJJJCRC-UHFFFAOYSA-N 478.553 2.758 0 40 JFAB O=C(O[C@@H](C(=O)N1CCOCC1)c1ccccc1)C1CCN(C(=O)c2ccc(F)cc2)CC1 12746831 SGKVLXNVZSBNFM-JOCHJYFZSA-N 454.498 2.821 0 40 JFAB C[C@H](NC(=O)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1)c1ccc2c(c1)OCCO2 12783851 YKMURRYORFAGQL-HNNXBMFYSA-N 465.959 2.888 0 40 JFAB C[C@H](NC(=O)c1ccccc1NC(=O)COC(=O)CN1C(=O)NC2(CCCC2)C1=O)c1ccccc1 13131037 UCKRHNLVCKXJIL-KRWDZBQOSA-N 492.532 2.524 0 40 JFAB CCC[C@@H](C(=O)NC(C)(C)CC)N(C[C@@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1 13150993 SCGMTFSIUKYEIQ-ICSRJNTNSA-N 485.622 2.585 0 40 JFAB CCN1CCC(C(=O)NC2CCCC2)(N(C(=O)CCC(=O)Nc2cc(C)on2)C2CC2)CC1 13471075 RFJQLKCCYGHUFY-UHFFFAOYSA-N 459.591 2.606 0 40 JFAB COc1ccc(OC)c([C@H](c2nnnn2C[C@@H]2CCCO2)N2CCN(c3ccccc3F)CC2)c1 13504550 MSDWHBTYQJRGIL-YADARESESA-N 482.560 2.920 0 40 JFAB O=C(CSc1nc(Cc2ccccc2)nc2c1cnn2-c1ccccc1)Nc1c[nH]c(=O)[nH]c1=O 13561670 MUXUKFGZMAJXIP-UHFFFAOYSA-N 485.529 2.514 0 40 JFAB O=C1[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@H]2C(=O)N1c1ccc2c(c1)OCCO2 15996249 INSOEGISNFOBEP-CDNOPDGFSA-N 465.893 2.542 0 40 JFAB CC(C)C[C@H](NC(=O)C1CCN(C(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1)C(=O)O 16033593 UXIIJUVUZYTBCC-RTWAWAEBSA-N 489.613 2.977 0 40 JFAB CCc1ccc(N2C[C@H](C(=O)NC[C@@H](c3ccc(OC)cc3)N3CCOCC3)CC2=O)cc1 16044929 CXKIIGUFOSOLEW-QPPBQGQZSA-N 451.567 2.800 0 40 JFAB Cc1ccc(C(=O)[C@H](C)OC(=O)CCn2c(=O)oc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 16537145 VGSLUHCVDFJELR-KRWDZBQOSA-N 486.546 2.892 0 40 JFAB C[C@H](OC(=O)CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)C(=O)c1ccc(F)cc1 16537185 MFPANLLRNCGFOZ-HNNXBMFYSA-N 490.509 2.723 0 40 JFAB Cc1ccc(Cl)cc1NC(=O)Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2nccnc21 16841548 GBCSCEZIPPIQEU-UHFFFAOYSA-N 453.861 2.741 0 40 JFAB CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1 17154133 MPCFVKSILVAECA-UHFFFAOYSA-N 459.568 2.831 0 40 JFAB COc1ccc(-c2nc3n(n2)[C@H](c2cc(OC)c(OC)c(OC)c2)C(C(N)=O)=C(C)N3)cc1OC 17243474 NXCSAMOZGAQHMD-HXUWFJFHSA-N 481.509 2.762 0 40 JFAB O=C1c2ccccc2C(=O)N1CCSc1nnc(N2CCOCC2)n1-c1cccc(F)c1 17946512 JZDPQQMVSYDFNS-UHFFFAOYSA-N 453.499 2.631 0 40 JFAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(CCCN1CCOCC1)C2=O)c1ccc(Cl)cc1 19618842 XRPIBIOEKLHCGO-UHFFFAOYSA-N 470.909 2.698 0 40 JFAB CN(C(=O)CSc1nnc(CN(c2ccc(F)cc2)S(C)(=O)=O)n1C)c1ccccc1 20416319 OZYHLSZAUCNMKC-UHFFFAOYSA-N 463.560 2.676 0 40 JFAB CCOc1cccc(CNC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)c1 20485074 FFNDIDHPQMDFIQ-UHFFFAOYSA-N 488.347 2.772 0 40 JFAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)Nc1ccc(C)cc1C 21555158 JBNUPPGOQDGMOE-UHFFFAOYSA-N 458.511 2.679 0 40 JFAB CN(C(=O)COC(=O)c1ccc(OCC(N)=O)cc1)[C@]1(c2ccccc2Cl)CCCCC1=O 21738322 DKWSRTOZSOEMQE-DEOSSOPVSA-N 472.925 2.858 0 40 JFAB COc1ccc(OC)c(NC(=O)C(=O)NCCc2ccc(S(=O)(=O)NC3CCCCC3)cc2)c1 22229319 XCHDZIRUVYFCLG-UHFFFAOYSA-N 489.594 2.612 0 40 JFAB Cc1ccc(CN(c2ccc(OCC(=O)NCCCn3ccnc3)cc2)S(C)(=O)=O)cc1 22231885 IBIVWKDJFPCRKR-UHFFFAOYSA-N 456.568 2.743 0 40 JFAB COc1ccc(OCCN2CCN(CC(=O)N3CCN(c4cccc(C)c4C)CC3)CC2)cc1 22818077 NLJVNADGENYTRF-UHFFFAOYSA-N 466.626 2.657 0 40 JFAB O=C(Nc1cccc2ccccc12)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1 23013110 BLQNDXGWUDYUOA-UHFFFAOYSA-N 481.578 2.610 0 40 JFAB CSc1ncc(C(=O)OCc2nnc3n(C)c(=O)c4ccccc4n23)n1-c1ccc(F)cc1 24734456 UTZTVYXNARKFCE-UHFFFAOYSA-N 464.482 2.985 0 40 JFAB C[C@@H](c1nc(N)nc(Nc2ccccc2)n1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 32851050 JKOBMKMCYNISIZ-INIZCTEOSA-N 471.562 2.794 0 40 JFAB O=C(O[C@H](CO)[C@H](OC(=O)c1ccccc1)[C@H](O)[C@@H]1COC2(CCCCC2)O1)c1ccccc1 36052119 JJEBFUXIGCYODM-ACESQOTJSA-N 470.518 2.867 0 40 JFAB COc1ccccc1OCC(=O)Nc1ccc2c(c1)nc(-c1c(OC)c(C(N)=O)cn1C)n2C 36369865 ZVXINPKBKODRPQ-UHFFFAOYSA-N 463.494 2.712 0 40 JFAB biogenic CCCCCCN(CCN1CCOCC1)C(=O)c1ccc(Cl)c(S(=O)(=O)N(C)C)c1 48343510 GNKHHXITFRKZBI-UHFFFAOYSA-N 460.040 2.945 0 40 JFAB O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1c1ccccc1Br 49626715 GUBFOAKAHJYQIA-RQXXJAGISA-N 452.308 2.880 0 40 JFAB biogenic O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2sccc21)Nc1ccc(F)cc1 57428217 DBXKGKZULVIDLE-UHFFFAOYSA-N 453.451 2.780 0 40 JFAB CCN1CCN(c2ccc(F)cc2[C@@H](C)NC(=O)CN2C(=O)[C@@H](C)Oc3ccccc32)CC1 58147925 BOTJNBRFKWKVOT-QZTJIDSGSA-N 454.546 2.959 0 40 JFAB CC[C@H](NCC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)C12CC3CC(CC(C3)C1)C2 62587409 AQOSOEDMTQGDOI-YXPXJKJVSA-N 489.682 2.908 0 40 JFAB COc1ccc(Cl)cc1C(=O)N1CCC[C@H]1C(=O)N1CCN(C(=O)N2CCCCC2)CC1 72277272 WYFLUOADVZLHGO-IBGZPJMESA-N 462.978 2.703 0 40 JFAB O=C1[C@@H]2[C@@H](N=NN2Cc2nc(-c3ccc(Br)cc3)no2)C(=O)N1c1ccccc1 101086242 CPANEGCQVCLYPI-CVEARBPZSA-N 453.256 2.993 0 40 JFAB O=C(O)CCCN1C(=O)[C@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5ccc(F)cc5)[C@H]34)[C@@H]2C1=O 169678314 PTVVBLNROMZEGB-SDUIMIKCSA-N 488.562 2.914 0 40 JFAB CCOC(=O)c1cc(NC(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)ccc1Cl 216414581 QBHIJKKOINFXOF-UHFFFAOYSA-N 454.888 2.650 0 40 JFAB CCc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@@H](CC)C(=O)NC)S(C)(=O)=O)cc1 223036299 BEDSZCGGWOYTPE-QFIPXVFZSA-N 459.612 2.877 0 40 JFAB CN(CC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1)S(C)(=O)=O 223042130 ZRVRLWZQFSLUBL-VWLOTQADSA-N 493.629 2.834 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 223075418 XZLNRIXBWUYGTJ-JOCHJYFZSA-N 459.612 2.931 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 223434330 TVEJURKUIADWKI-OAQYLSRUSA-N 475.611 2.631 0 40 JFAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225372048 QNLUATUXUOKLTI-YHBROIRLSA-N 469.582 2.668 0 40 JFAB COc1ccccc1N(CCCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)S(C)(=O)=O 225375834 UPVRMKMYZRYUGF-UHFFFAOYSA-N 495.623 2.665 0 40 JFAB O=C(C[C@]1(COc2ccc(F)cc2)CCCN(C(=O)Cc2cccnc2)C1)N1CCOCC1 257206266 BCQQBTQYQYCHME-RUZDIDTESA-N 455.530 2.700 0 40 JFAB COc1ccc(CN(C(=O)CN(c2cccc(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1 260899191 NQRMJWBEEJYTFJ-HXUWFJFHSA-N 489.638 2.959 0 40 JFAB Cc1c(Br)ccc(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c1C 408667465 UBGAPQXZNNXNAC-JELDOXETSA-N 475.339 2.743 0 40 JFAB CCOCCCNC(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(C)cc1 409141629 JIMBUGYYDDGPEB-UHFFFAOYSA-N 450.557 2.750 0 40 JFAB Cc1cccnc1C(=O)N1CCCCNC(=O)c2cc(Cl)ccc2OC[C@H](C)NC(=O)C1 643559220 REWFSNJGNCDAGN-INIZCTEOSA-N 458.946 2.593 0 40 JFAB Cc1nccn1CCC(=O)N1CCC2(CCCCNC(=O)c3ccccc3OC[C@@H](C)NC2=O)CC1 643560952 OZFUHGMKZVPXPY-HXUWFJFHSA-N 495.624 2.688 0 40 JFAB O=C(Nn1c(S)nc2ccc(Br)cc2c1=O)[C@H]1CC(=O)N(Cc2ccccc2)C1 1889214410 VJQZPHRXPYHBGY-ZDUSSCGKSA-N 473.352 2.567 0 40 JFAB Cc1cc2ccccc2n2c(SCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)nnc12 877060 MRXNZNXKHMJZCF-UHFFFAOYSA-N 497.602 2.943 0 40 JFAB CCOC(=O)C1=NN(c2ccccc2OC)[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12 9075409 CCFBMADYEMOMBJ-AEFFLSMTSA-N 472.295 2.755 0 40 JFAB COCCCNS(=O)(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(C)c(C)c3)C2)cc1 9191139 YLHFAPGTZUDCIK-GOSISDBHSA-N 459.568 2.610 0 40 JFAB O=C(c1ccco1)N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)CC1 9245138 JCBXZKGXEHWPSD-UHFFFAOYSA-N 485.606 2.544 0 40 JFAB CCOC(=O)N1CCN(C(=O)COc2cc3c(c4oc(=O)cc(C)c24)CCC(C)(C)O3)CC1 9341996 QQECQHOAAXCDRA-UHFFFAOYSA-N 458.511 2.885 0 40 JFAB O=C(CN1N=N[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]21)Nc1cc(F)ccc1F 9674783 LCYOPIJCGPQTQP-JKSUJKDBSA-N 464.226 2.659 0 40 JFAB Cc1ccc(-n2nnnc2SCC(=O)N(Cc2cccs2)[C@H]2CCS(=O)(=O)C2)c(C)c1 9778385 NHFCDXIZRAYMHH-INIZCTEOSA-N 477.637 2.649 0 40 JFAB CC[C@@H]1CCc2sc(-c3nnc(S[C@H](C)C(=O)N[C@@H]4CCS(=O)(=O)C4)n3C)cc2C1 9789245 IGDLJKKXXWHJMB-UMVBOHGHSA-N 468.670 2.842 0 40 JFAB CCn1c(CSc2nnc(-c3ccncc3)n2C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9790279 VZMCRLDTSUJDDA-UHFFFAOYSA-N 499.622 2.560 0 40 JFAB CCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)ccc1OCC(=O)O 9973211 RYZYCYIUMWFKBZ-GZTJUZNOSA-N 454.504 2.942 0 40 JFAB CS(=O)(=O)c1ccc(NC(=O)CNc2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1 11549858 XWJPKZNDASWYII-UHFFFAOYSA-N 465.597 2.705 0 40 JFAB CN(C(=O)CSCc1nc2scc(-c3cccs3)c2c(=O)[nH]1)[C@@H]1CCS(=O)(=O)C1 12752278 JDWZDRUQMFNYFP-LLVKDONJSA-N 469.635 2.592 0 40 JFAB O=C(NCCOc1ccccc1F)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 12768222 VIUKEUHXAZUFAI-UHFFFAOYSA-N 486.363 2.683 0 40 JFAB O=C(c1ccc2c(c1)OCCCO2)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 12939992 TTYMXGGPLVGYHB-UHFFFAOYSA-N 481.368 2.757 0 40 JFAB CSCC[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N(C)Cc1ccc(C)cc1 12973606 VQHHFSDRHLZJJZ-IBGZPJMESA-N 464.609 2.825 0 40 JFAB O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nn(-c2ccc(F)cc2)c2c1CCCC2 12986273 LPACBIAJKJHYIF-UHFFFAOYSA-N 498.580 2.841 0 40 JFAB CC[C@@H](C(=O)Nc1cccc(N(C)S(C)(=O)=O)c1)N(c1ccc(C)cc1)S(C)(=O)=O 13713575 GRPOSNUZUDJRNG-IBGZPJMESA-N 453.586 2.574 0 40 JFAB Cc1ccc(N2C[C@H](c3nnc(NC(=O)CN4C(=O)c5ccccc5C4=O)s3)CC2=O)cc1 13944421 XETSVCPKXUGSKM-CQSZACIVSA-N 461.503 2.602 0 40 JFAB CC(C)[C@@H](NC(=O)c1cccs1)C(=O)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1 14228135 PAYYXHLJLLEMFB-HXUWFJFHSA-N 463.625 2.994 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3C(=O)NC[C@@H]3CCCO3)CC2)cc1 15638954 VEIOPLUFGBOPLW-FQEVSTJZSA-N 485.606 2.943 0 40 JFAB CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)Cc1c(C)nc2nc(SC)nn2c1C 15762961 AGADTMDJAOKRGK-UHFFFAOYSA-N 471.974 2.944 0 40 JFAB NS(=O)(=O)c1ccc(NC(=O)c2cccn(Cc3ccc(Br)cc3)c2=O)cc1 15882915 GHEGCGZAOQOKRX-UHFFFAOYSA-N 462.325 2.559 0 40 JFAB CCc1ccc2c(c1)[C@]1(N[C@H](CCSC)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2 15959218 QLIBMHACSRMFAV-ZUVQJFRASA-N 463.603 2.965 0 40 JFAB biogenic CN(C)CCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@@H]1c1ccc(OCC(N)=O)cc1 16806258 BVYCUKYZJCDRQF-NRFANRHFSA-N 469.925 2.807 0 40 JFAB CCCNC(=O)CCCCn1c(=O)c2ccccc2n(Cc2cc(C=O)ccc2OC)c1=O 17286150 MIPSIAFOPQDPTM-UHFFFAOYSA-N 451.523 2.729 0 40 JFAB Cc1ccc([C@@H](NC(=O)Cn2cc(S(=O)(=O)N3CCCC3)ccc2=O)c2cccs2)cc1 19298193 MUKCOHYVOUNNRW-HSZRJFAPSA-N 471.604 2.909 0 40 JFAB COCCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 19868108 VMZIYYSXLCAORZ-UHFFFAOYSA-N 494.013 2.897 0 40 JFAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccccc3OC)CC2)N[C@H]1c1ccc(C)cc1 20674583 HAZRJMKGHAFPTL-VXKWHMMOSA-N 450.539 2.532 0 40 JFAB CCOc1ccc(C(=O)NCC(=O)O[C@@H](C)C(=O)Nc2ccc3c(c2)OCCO3)cc1OCC 20882193 YYHLBYYZIQCGLT-HNNXBMFYSA-N 472.494 2.555 0 40 JFAB COc1ccccc1CNC(=O)CSc1nc2ccccc2c(=O)n1CCCN1CCOCC1 21728384 SMDWMQRZJMKSRJ-UHFFFAOYSA-N 482.606 2.536 0 40 JFAB CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C[C@@H](O)COc3ccc4ccccc4c3)CC2)cc1 21902410 GTVAPSAYJSCXJD-HSZRJFAPSA-N 498.601 2.763 0 40 JFAB O=C(CSc1nnc(N2CCOCC2)n1Cc1ccccc1)N1CCN(Cc2ccccc2)CC1 24573850 DPHHUIODVBTRGL-UHFFFAOYSA-N 492.649 2.600 0 40 JFAB CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCOCC3)c2)cc1 26117064 QYNJGVGHXFXDCT-UHFFFAOYSA-N 464.565 2.858 0 40 JFAB COc1cn(-c2ccccc2)nc1C(=O)O[C@@H](C)C(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1C 32736707 SSVAONGFQMPZEM-INIZCTEOSA-N 486.550 2.624 0 40 JFAB CN(Cc1nnc2n1CCCCC2)c1nc(CN2CCOCC2)nc2sc3c(c12)CCC3 32927098 XLIATPNNSXWGIE-UHFFFAOYSA-N 453.616 2.967 0 40 JFAB COc1ccc(CNC(=O)[C@@H](C)N(c2cc(Cl)ccc2OC)S(C)(=O)=O)cc1OC 44904019 QSEYKJUWNUIULK-CYBMUJFWSA-N 456.948 2.837 0 40 JFAB COc1ccccc1OCCNC(=O)CNC(=O)[C@H]1c2ccccc2C(=O)N1Cc1ccccc1 48373888 MQMIWRLRUSINJI-RUZDIDTESA-N 473.529 2.704 0 40 JFAB CCOC(=O)C1=C(CN2CCC(N3CCCCC3)CC2)NC(=O)N[C@@H]1c1cccc(OC)c1 57414721 OLDRZHHWDXBFLW-HSZRJFAPSA-N 456.587 2.817 0 40 JFAB Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)C[C@](O)(c1nccn1C)C(F)(F)F 72235960 XPYXNHPNAYVFOP-KRWDZBQOSA-N 477.281 2.728 0 40 JFAB C[C@@H](C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)N1CCN(C(=O)c2ccco2)CC1 96888425 FJDSTUPQRVRMAS-INIZCTEOSA-N 480.487 2.920 0 40 JFAB NS(=O)(=O)c1ccc(NC(=O)CSc2ccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)cc2)cc1 113627403 ZPUDBLVKVZXRQD-OALUTQOASA-N 471.560 2.520 0 40 JFAB CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(S(=O)(=O)Cc4ccccc4)CC3)cc21 164263202 RGCDIMZYQKIKHJ-UHFFFAOYSA-N 473.526 2.511 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O 222955181 VZADQIKIYOIFFE-HNNXBMFYSA-N 499.992 2.807 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O 222960176 DRRWCXMJSANRPP-FQEVSTJZSA-N 475.611 2.795 0 40 JFAB CC(C)CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(C)S(C)(=O)=O 223044407 KIKOBYIYJOGQHX-QHCPKHFHSA-N 473.639 2.680 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 223631756 AAPYYQXABLZMFX-FQEVSTJZSA-N 459.612 2.949 0 40 JFAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)NCc1ccccc1CN1CCCC1 224802678 HNFJEZRHKIPCKU-UHFFFAOYSA-N 459.612 2.790 0 40 JFAB O=C(Nc1nnc(S(=O)(=O)NCCCN2CCCCCC2)s1)c1ccc(Cl)cc1 224919899 CWWKMNSPUNMJHF-UHFFFAOYSA-N 458.009 2.988 0 40 JFAB O=C(C[C@H]1CN(C(=O)CN2CCCCCC2=O)CC[C@@H]1Oc1cccc(Cl)c1)N1CCOCC1 257321099 WABMABBRMRFEFM-UGKGYDQZSA-N 492.016 2.587 0 40 JFAB COc1cccc(N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1 260858482 AHTOMPDMVCKYAJ-HXUWFJFHSA-N 489.638 2.959 0 40 JFAB COC(=O)CN1C(=O)N/C(=C/c2cn(CC(=O)Nc3ccc(Cl)cc3)c3ccccc23)C1=O 408548327 GJCDBVBICNQAIQ-VCHYOVAHSA-N 466.881 2.999 0 40 JFAB COC(=O)c1cc(NC(=O)[C@H](C)NS(=O)(=O)c2ccc3ccccc3c2)cc(C(=O)OC)c1 408584525 QWKRTLMRFQFXJZ-AWEZNQCLSA-N 470.503 2.719 0 40 JFAB O=C(CSc1nnnn1Cc1ccccc1)N1CCN(c2nc3ccccc3s2)CC1 408978608 AAVZZHJPMJVYGC-UHFFFAOYSA-N 451.581 2.772 0 40 JFAB CCOc1ccc(N(CC(=O)N2CCC(C(N)=O)CC2)S(=O)(=O)c2ccc(SC)cc2)cc1 409024979 JJIRNEZIBYBDAA-UHFFFAOYSA-N 491.635 2.726 0 40 JFAB CCn1cc(C(=O)NC2CC2)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccco4)CC3)cc21 2270888 VIOKYQRWVJDYNH-UHFFFAOYSA-N 452.486 2.608 0 40 JFAB O=C(CSC1=Nc2ccccc2C2=N[C@H](CC(=O)NCc3ccco3)C(=O)N12)NCc1ccco1 2967854 AITKNYOXEOBMCN-LJQANCHMSA-N 491.529 2.587 0 40 JFAB CCOC(=O)[C@@H]1CCCN(CC(=O)Nc2c(C(=O)OC)[nH]c3ccc(Br)cc23)C1 4337064 WPNVZZJYESBSJQ-GFCCVEGCSA-N 466.332 2.931 0 40 JFAB O=C(NCCc1ccc(Cl)cc1)C(=O)NC[C@@H](c1ccco1)S(=O)(=O)c1cccs1 8601426 XVIAEJASGVSZRF-KRWDZBQOSA-N 466.968 2.985 0 40 JFAB CC(C)[C@H](NC(=O)C1CCN(C(=O)[C@@H](N)Cc2ccccc2)CC1)C(=O)N[C@H](C)c1ccccc1 8918180 ZCWMPSKEMYAQDR-YNJKOYDBSA-N 478.637 2.813 0 40 JFAB biogenic CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(N2CCOCC2)cc1 9265071 QZNQGMDGSNNPJY-UHFFFAOYSA-N 498.584 2.935 0 40 JFAB Cc1cccc(CN2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3CCCc3ccccc3)CC2)c1 9291333 JOWUQOUNVLDNQJ-UHFFFAOYSA-N 472.593 2.687 0 40 JFAB CC(=O)c1cccc(N2C(SCC(=O)OCc3ccccc3)=N[C@@H]3CS(=O)(=O)C[C@@H]32)c1 9340707 QPDVJWVSVXTXHN-UXHICEINSA-N 458.561 2.707 0 40 JFAB O=C(COC(=O)[C@H]1CC(=O)N(CCc2ccccc2)C1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 9467233 XFABIBRQVMEEFS-QFIPXVFZSA-N 498.601 2.678 0 40 JFAB COc1ccccc1N1C[C@H](C(=O)OCC(=O)NC(=O)c2ccc(C(C)(C)C)cc2)CC1=O 9584639 USTPMIBAFGUAOL-QGZVFWFLSA-N 452.507 2.845 0 40 JFAB CCCN(Cc1nnc(-c2ccco2)o1)C(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1 9594869 HOSFRWGHFPABQJ-UHFFFAOYSA-N 482.526 2.636 0 40 JFAB CCOC(=O)c1oc2ccccc2c1NC(=O)COC(=O)CSCC(=O)Nc1cc(C)on1 9634391 SVBJSIQUTNPTGE-UHFFFAOYSA-N 475.479 2.760 0 40 JFAB COc1ccc(-c2ccc(=O)n(CCNS(=O)(=O)c3ccccc3C(F)(F)F)n2)cc1 9844553 JJARSHVMLYXZHA-UHFFFAOYSA-N 453.442 2.916 0 40 JFAB CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)[C@H]1CC(=O)N(c3cccc(SC)c3)C1)n2CC 12556758 JMXGIWRNOVAWOS-HNNXBMFYSA-N 499.593 2.525 0 40 JFAB O=C(CSc1ncnc2c1cnn2-c1ccccc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 12600907 OHPOFIOLKNUXQQ-UHFFFAOYSA-N 495.586 2.811 0 40 JFAB O=C(c1cccc(S(=O)(=O)N2CCCCCC2)c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 12687435 POSZWJPQGLZGJB-UHFFFAOYSA-N 485.606 2.938 0 40 JFAB COc1ccc(CN(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)[C@@H](C)C(=O)NC2CCCC2)cc1 12701179 VSGOTLIGNHFAJT-KRWDZBQOSA-N 480.544 2.964 0 40 JFAB O=C(c1ccc(Cl)c(N2CCCC2=O)c1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 13163316 JTGWMYSJBGRFRO-UHFFFAOYSA-N 461.971 2.755 0 40 JFAB CC(C)[C@H](C(=O)NC[C@H]1CCCO1)N(C(=O)CNS(=O)(=O)c1ccc(F)cc1)C1CCCCC1 13503072 FRLLCMXJIVHAGL-NFBKMPQASA-N 497.633 2.585 0 40 JFAB COc1cc2cc(C(=O)NCCC(=O)Nc3ccc4c(c3)OCCO4)[nH]c2c(OC)c1OC 13690506 NWRMXRYTZCSTBZ-UHFFFAOYSA-N 455.467 2.724 0 40 JFAB O=C(/C=C/c1cnn(Cc2ccccc2)c1)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 14112285 COVRJLSGDZPXCL-RMKNXTFCSA-N 470.526 2.743 0 40 JFAB Cc1noc(C)c1CCC(=O)N1CCN(CC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1 14116771 NCJCHHMZVNMYMQ-UHFFFAOYSA-N 454.449 2.906 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)COc2cc(OC)ccc2C(=O)OC)cc1 14360587 GUZLYDRYVGPYIL-UHFFFAOYSA-N 450.513 2.530 0 40 JFAB O=C(NNC(=O)c1cc(-c2ccccc2)n[nH]1)c1cccc(N2C(=O)c3ccccc3C2=O)c1 15841722 UIMZOQDMYMPZJW-UHFFFAOYSA-N 451.442 2.952 0 40 JFAB CC(=O)N1CCc2cc(C(=O)[C@@H](C)OC(=O)CCn3nc(-c4cccs4)oc3=O)ccc21 16549583 AKEGFKFCZKDTTN-CYBMUJFWSA-N 455.492 2.679 0 40 JFAB CCOc1ccccc1NC(=O)Cn1c(=O)n(CCCCC(=O)NC(C)C)c(=O)c2ccccc21 16840214 OXIROXFLHMZMQW-UHFFFAOYSA-N 480.565 2.896 0 40 JFAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3ccco3)cc(C(=O)NCc3cccnc3)c12 16993076 HIMVUSXDTOTMFF-INIZCTEOSA-N 451.508 2.684 0 40 JFAB CCOC(=O)[C@@](NC(=O)c1ccccc1)(N1CCN(Cc2ccc3c(c2)OCO3)CC1)C(F)(F)F 19419478 NXPITLBFXFCJIO-HSZRJFAPSA-N 493.482 2.785 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3cccc(OC)c3)CC2)NC(=O)N[C@@H]1c1ccc(OC)cc1 20530916 JMEUILTVWZTBST-XMMPIXPASA-N 480.565 2.697 0 40 JFAB CCn1c2ccccc2c2cc(NC(=O)[C@H](C)N3CCN(CC(=O)NCCCOC)CC3)ccc21 22783017 PKEVVLMHTQKGDX-FQEVSTJZSA-N 479.625 2.912 0 40 JFAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CN2CCN(CC(=O)Nc3ccc(F)cc3)CC2)C1=O 22788872 BDKZWPIITSFMNP-MHZLTWQESA-N 489.551 2.960 0 40 JFAB COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)N(Cc2ccc(C(=O)NC3CC3)cc2)C2CC2)c1 23025879 GZXLACIAOVNKAO-UHFFFAOYSA-N 486.546 2.505 0 40 JFAB O=C(Cn1c(=O)cnc2ccccc21)Nc1sc2c(c1C(=O)NC[C@H]1CCCO1)CCCC2 23271390 YTQNYHXMOZCRPK-OAHLLOKOSA-N 466.563 2.884 0 40 JFAB CCOC(=O)c1cc(CC)sc1NC(=O)c1cccc(S(=O)(=O)N2CCN(C(C)=O)CC2)c1 23686278 HZFAGGABLAFGJB-UHFFFAOYSA-N 493.607 2.592 0 40 JFAB C[C@@H]1Oc2ccccc2O[C@H]1C(=O)N1CCN(c2nc3c(S(C)(=O)=O)cccc3s2)CC1 36704937 DCDPQLZEWONDJG-VBKZILBWSA-N 473.576 2.577 0 40 JFAB COc1ccccc1CNC(=O)C(=O)NC[C@H](c1cccnc1)N1CCN(c2ccc(F)cc2)CC1 56896265 MCHHSWLALICWPO-XMMPIXPASA-N 491.567 2.525 0 40 JFAB CCOc1ccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4ccc(OC)c(Cl)c4)C(=O)[C@@H]32)cc1 101168974 XPDTYQLOHWYXAC-RTBURBONSA-N 457.874 2.679 0 40 JFAB CC[C@H](C)NC(=O)CCNC(=O)c1cc(O)nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc12 108541391 VBNYSVDTFNLBPW-AWEZNQCLSA-N 488.541 2.915 0 40 JFAB CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 222888329 TVPJFEMEAYJLAD-IBGZPJMESA-N 459.612 2.782 0 40 JFAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C 222985679 CTHJROCGZWJDRB-LJQANCHMSA-N 492.617 2.772 0 40 JFAB CC(C)CNC(=O)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(C)S(C)(=O)=O 223467650 SVHSJPZQJSNWRZ-QFIPXVFZSA-N 463.575 2.559 0 40 JFAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 225074424 DHOXVLXSPLGEGU-LEWJYISDSA-N 488.654 2.940 0 40 JFAB COc1ccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c(OC)c1OC 225537115 HAZYTNAFHNTOPI-INIZCTEOSA-N 466.531 2.569 0 40 JFAB Cc1cc(NC(=O)[C@@H]2[C@@H]3C(=O)N(CCC(C)C)[C@H](C(=O)NCc4ccccc4)[C@@]34C=C[C@@]2(C)O4)no1 245230048 KTRDUBAGADPKCC-WSLWKKLESA-N 492.576 2.825 0 40 JFAB CC(C)CN1C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(F)cc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NCc1ccccc1 245230515 TUSAMHOPZWSNTH-PUJHRNRVSA-N 477.536 2.887 0 40 JFAB Cn1c(CNC(=O)CN2CCOC[C@@]3(C2)CN(c2ccc(Cl)cc2)C(=O)O3)nc2ccccc21 257238142 HJUDUUDBVDJEOD-XMMPIXPASA-N 483.956 2.571 0 40 JFAB COc1ccc(N(CC(=O)Nc2ccccc2C(=O)N2CCCCC2)S(C)(=O)=O)cc1OC 408624604 SXZYLGPQEBPESP-UHFFFAOYSA-N 475.567 2.735 0 40 JFAB CCOC(=O)N1CCN(C(=O)c2ccc(CN3CCN(c4ccccc4OC)CC3)cc2)CC1 408825838 ATZJMVQIBQXVRS-UHFFFAOYSA-N 466.582 2.932 0 40 JFAB CCOC(=O)C1CCN(C(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(OC)cc2)CC1 409005675 JJOQRWGZSWVPQO-UHFFFAOYSA-N 488.606 2.730 0 40 JFAB COC(=O)C[C@@H](c1cc2ccc(OC)cc2nc1O)c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O 604404827 GXBXUQIFQCOZJG-SFHVURJKSA-N 478.505 2.786 0 40 JFAB biogenic CC(C)CN1CC(=O)N2CC[C@@H](CC(=O)N3CCN(C)CC3)[C@@H](C=CCOc3ccccc3C1)C2 958317840 RTTJMJBCRVOBIV-ZEQRLZLVSA-N 482.669 2.722 0 40 JFAB O=C(NCC1CC1)c1nnc2n1CC[C@]1(CC2)CCN(C(=O)c2cn3cc(Cl)ccc3n2)C1 2055793250 GJEVBPSJYBRACU-QHCPKHFHSA-N 467.961 2.588 0 40 JFAB O=C(Nc1cccc2c1CCCC2)[C@@H]1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1 1365382 XWPGJFDQQVSHJV-GOSISDBHSA-N 466.567 2.581 0 40 JFAB CCCOc1cccc(C(=O)NC(=S)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)c1 1839440 ZGVUWRXYZBVECR-UHFFFAOYSA-N 476.624 2.684 0 40 JFAB Cc1coc2c(C)c3oc(=O)c(CCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)c(C)c3cc12 2159183 XROISRWEYGJPSC-FQEVSTJZSA-N 456.495 2.739 0 40 JFAB biogenic COC(=O)C1=C(N)Oc2cc(C)n(CCCn3ccnc3)c(=O)c2[C@H]1c1cccc(Cl)c1 2201163 HQLAVBIUTFGPCZ-GOSISDBHSA-N 454.914 2.965 0 40 JFAB Cc1ccc2c(c1C)NC(=O)[C@]21N[C@H](CCC(=O)O)[C@H]2C(=O)N(C3CCCCCC3)C(=O)[C@H]21 2726700 BTLIAYOFFDPVGR-WKVINZIJSA-N 453.539 2.611 0 40 JFAB biogenic C[C@@H](C(=O)OCC(=O)Nc1ncc(C(F)(F)F)cc1Cl)N1C(=O)c2ccccc2C1=O 3269992 RYNAHDGGUHQYET-VIFPVBQESA-N 455.776 2.920 0 40 JFAB COc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)c2c(NS(=O)(=O)c4ccccc4)ccc(=O)n2C3)cc1 5392802 YWQSVKMJEUMNGB-PKOBYXMFSA-N 479.558 2.917 0 40 JFAB biogenic,in-vitro O=C(CN1C(=O)N[C@@]2(CCCCc3ccccc32)C1=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 8754612 LKNCJBBOOUYDMH-RUZDIDTESA-N 496.589 2.583 0 40 JFAB C[C@H](NC(=O)c1ccco1)C(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(F)(F)F 9119420 RBSFDAPESHCFHJ-ZDUSSCGKSA-N 489.472 2.762 0 40 JFAB CCOC(=O)[C@H]1CCCN(c2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccccc23)C1 9152472 JWCXJGNKSIAFBR-INIZCTEOSA-N 465.535 2.890 0 40 JFAB Cc1noc(C)c1CSc1ncccc1C(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9245366 CJYCBXIGXDRDCG-UHFFFAOYSA-N 492.561 2.736 0 40 JFAB CCC(=O)NC1=NN(C(=O)CC)[C@]2(S1)C(=O)N(C[C@@H]1COc3ccccc3O1)c1ccccc12 9420824 QCRZEYOKGPPRRQ-OYLFLEFRSA-N 480.546 2.809 0 40 JFAB O=C(Nc1ccc2c(c1)C(=O)NC2=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 9444839 WDEYDUCDOFNTGX-UHFFFAOYSA-N 461.499 2.964 0 40 JFAB O=C(Nc1cccc(C(=O)NC2CC2)c1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 9669713 QNHGNKXJQDVIBV-UHFFFAOYSA-N 463.943 2.505 0 40 JFAB CC(C)COc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 9715894 MZZLOYUCDIQRTI-SFHVURJKSA-N 490.578 2.926 0 40 JFAB CCOc1ccc(-n2nnc3c(N4CCN(C(=O)c5ccc(OC)cc5OC)CC4)ncnc32)cc1 9851329 WLFBYTUTPJPWPV-UHFFFAOYSA-N 489.536 2.589 0 40 JFAB COc1ccc2cc(CN(C)C(=O)CSc3nnc(C[C@H]4CCS(=O)(=O)C4)o3)ccc2c1 9951807 ZFGQHFBCKZYMPV-MRXNPFEDSA-N 475.592 2.959 0 40 JFAB Cc1ccc(-c2csc3ncn(CC(=O)N4CCN(c5ncccn5)CC4)c(=O)c23)s1 10277981 UNEPJCIGYBRQMI-UHFFFAOYSA-N 452.565 2.634 0 40 JFAB CCOc1ccc(Br)cc1C(=O)N1CCNC(=O)[C@@H]1CC(=O)OCc1ccccc1 12137722 QVYVSXFUTFHOQS-SFHVURJKSA-N 475.339 2.922 0 40 JFAB Cc1nc2ccc(N(CC(=O)NCc3ccc(F)cc3)C(=O)c3snc(C(N)=O)c3N)cc2s1 12467092 PZESCCSOXIKNDV-UHFFFAOYSA-N 498.565 2.845 0 40 JFAB NC(=O)c1nsc(C(=O)N(CC(=O)NCc2ccccc2)c2cccc(C(F)(F)F)c2)c1N 12472631 XBKOXOQEVXMKJJ-UHFFFAOYSA-N 477.468 2.806 0 40 JFAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)COc1cccc2c1OC(C)(C)C2 12933039 JEQVMSKRIROZJJ-GOSISDBHSA-N 461.584 2.610 0 40 JFAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccc(Cl)c(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)c1 13102565 GYWBWCAZAREKTL-GQIGUUNPSA-N 494.997 2.652 0 40 JFAB CCOC(=O)C1=C(COC(=O)[C@H]2CC(=O)N(c3ccc(C)cc3)C2)NC(=O)N[C@@H]1c1ccccc1 14128923 ABKCBNGKPUYSLO-FDDCHVKYSA-N 477.517 2.762 0 40 JFAB Cc1ccc(N(Cc2nnc(S[C@H](C)C(=O)Nc3nccs3)n2C)S(C)(=O)=O)cc1 15019689 CFHCCALKXWSHIQ-CYBMUJFWSA-N 466.614 2.666 0 40 JFAB CCNC(=O)c1cccc(NC(=O)CN2C(=O)N[C@@](C)(c3cccc(Br)c3)C2=O)c1 15518622 GGGAEHFLHRKDJU-NRFANRHFSA-N 473.327 2.605 0 40 JFAB O=C(c1ccc(N2C(=O)CCS2(=O)=O)cc1Cl)N1CCN(c2ccccc2F)CC1 15858242 MBLNSFBVLHJCQN-UHFFFAOYSA-N 451.907 2.508 0 40 JFAB C[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)NCc2ccc(Cl)cc2Cl)C1=O 16045590 LVVSXBYEAMDWSR-OAQYLSRUSA-N 464.305 2.848 0 40 JFAB COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1OC 16347167 PNSKKNLBYGJLEL-UHFFFAOYSA-N 482.002 2.635 0 40 JFAB O=C(NCC[C@H]1CCCCN1S(=O)(=O)c1cccs1)C(=O)Nc1ccc(F)cc1F 16689717 JMFCFNAOCMZDJP-CQSZACIVSA-N 457.524 2.715 0 40 JFAB CC(=O)Nc1ccc(NC(=O)CSc2ncc(CO)n2CC(=O)NCc2ccc(C)cc2)cc1 17041434 ODNKQVSTBJZWIZ-UHFFFAOYSA-N 481.578 2.689 0 40 JFAB Cc1ccc(N(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)S(C)(=O)=O)cc1Cl 19856501 WKGVZEPDKFJSKM-UHFFFAOYSA-N 465.959 2.526 0 40 JFAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3cccc(OC)c3)CC2)N[C@H]1c1ccc(Cl)cc1 20637156 VWAUZPFSQBPMKT-RTWAWAEBSA-N 470.957 2.877 0 40 JFAB COc1cccc(N2C[C@@H](C(=O)NCCNC(=O)c3ccc(Cl)cc3Cl)CC2=O)c1 20732032 YUGZVHKJOPEMET-ZDUSSCGKSA-N 450.322 2.901 0 40 JFAB CCCn1c(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCCO3)nc2cc(S(N)(=O)=O)ccc21 23043059 NYOQBZFRKXQFSO-ZDUSSCGKSA-N 476.580 2.984 0 40 JFAB O=C(NCCOc1cccc(C(F)(F)F)c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 23142499 MGWJFTFIPGZQLW-UHFFFAOYSA-N 458.458 2.535 0 40 JFAB COc1ccc(OC)c(S(=O)(=O)N2CCN(C[C@H](O)CO[C@H](C)c3ccc(Cl)cc3)CC2)c1 26714453 FTXNFKQEWJKOSJ-XLIONFOSSA-N 499.029 2.802 0 40 JFAB Nn1c(SCc2ccc(Br)cc2)nnc(Nc2ccc3c(c2)OCCO3)c1=O 28527524 AKLBGDRXIPOCMR-UHFFFAOYSA-N 462.329 2.922 0 40 JFAB O=C(CN1CCN(c2ccccc2)CC1)N(Cc1ccc(F)cc1)S(=O)(=O)c1cccnc1 32502269 ITCFNSVIFHTFMR-UHFFFAOYSA-N 468.554 2.760 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(CNC(=O)C2(c3ccccc3)CCN(C(C)=O)CC2)cc1 32711769 GMAGWNHJWZUCFM-UHFFFAOYSA-N 471.623 2.914 0 40 JFAB CC[C@@H]1CCCCN1C(=O)[C@@H](C)OC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 32945135 WBAUILLUZAHQGG-IEBWSBKVSA-N 494.610 2.581 0 40 JFAB Cc1ccc(NC(=O)CSCC(=O)Nc2ccc(N3CCOCC3)cc2N2CCOCC2)cc1 32978483 XXUREFMDKRURPD-UHFFFAOYSA-N 484.622 2.979 0 40 JFAB CC(C)CN(C(=O)c1ccc(N2CCCC2=O)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 32985903 NQINONKBDCKSFO-UHFFFAOYSA-N 475.549 2.597 0 40 JFAB O=C(CC[C@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)N1CCC(O)(c2ccc(Cl)cc2)CC1 36569614 MXILGBQONRNOPX-LJQANCHMSA-N 499.951 2.780 0 40 JFAB COc1ccc(NC(=O)Cn2cnc3c(nnn3Cc3ccc(Cl)cc3)c2=O)cc1Cl 40477986 FBWKTBDLKIZMQQ-UHFFFAOYSA-N 459.293 2.990 0 40 JFAB COc1ccc(CNC(=O)Cn2c(=O)n(-c3ccccc3)c(=O)c3sccc32)cc1OC 57428914 DHZMHNBDDDVQGD-UHFFFAOYSA-N 451.504 2.548 0 40 JFAB COc1ccc(CCNC(=O)Cn2cnc3nc(N(C)Cc4ccccc4)sc3c2=O)cc1OC 67225678 PUKVECACRVUCQO-UHFFFAOYSA-N 493.589 2.866 0 40 JFAB COc1cccc(CNC(=O)Cn2cnc3nc(N(C)Cc4ccccc4)sc3c2=O)c1OC 67225789 UBXRZFBZTZFOPA-UHFFFAOYSA-N 479.562 2.823 0 40 JFAB COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)/N=c2/sc3cc(C)cc(C)c3n2C)cc1 100819150 WSZIVYAWJYAOSA-WCWDXBQESA-N 491.635 2.881 0 40 JFAB O=C1CCC(C(=O)OCC(=O)N2N=C3/C(=C\c4ccco4)CCC[C@H]3[C@H]2c2ccco2)=NN1 104357243 DECSAUONILFBBT-PYOWUOCBSA-N 450.451 2.805 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 223749423 ZBKXRARYXRSDFQ-OAHLLOKOSA-N 469.966 2.799 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C 224693121 OVSOEXSKFRKQBG-IBGZPJMESA-N 492.617 2.690 0 40 JFAB CC[C@H](C(=O)NCc1cccc(CN2CCOCC2)c1)N(c1ccc(C)cc1)S(C)(=O)=O 224734469 LXPTVYLADWWJGG-HSZRJFAPSA-N 459.612 2.688 0 40 JFAB COc1ccc(S(=O)(=O)Nc2ccc(OC(F)(F)F)cc2)cc1C(=O)N1CCOCC1 224871205 FEWVGHXVHXVIDV-UHFFFAOYSA-N 460.430 2.867 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)[C@@H](Cc2ccc(I)cc2)C(=O)O)cc1 225159654 VHPCYSSIUBPXIV-INIZCTEOSA-N 459.305 2.916 0 40 JFAB Cc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O 225580679 PJQKPNIRRNMZQD-SFHVURJKSA-N 463.575 2.842 0 40 JFAB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(CC(=O)N3CCCC3)cc2)cc1Cl 226047537 GVJPETZDEYGODH-UHFFFAOYSA-N 479.986 2.773 0 40 JFAB CCn1cc(C(=O)N2CC[C@H](Oc3cccc(Cl)c3)[C@@H](CC(=O)N3CCOCC3)C2)cn1 257250000 JKOQCYXHVDUJLQ-UWJYYQICSA-N 460.962 2.715 0 40 JFAB O=C1CCCN1CCC(=O)N1CCC(COc2ccc(Cl)cc2)(CC(=O)N2CCOCC2)CC1 257333571 YCDAHRCUMQBBKA-UHFFFAOYSA-N 492.016 2.589 0 40 JFAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 260983957 OPRDNPUHMQHJDE-MSOLQXFVSA-N 493.601 2.932 0 40 JFAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 261007337 SWJDOKYEZPPIIE-MSOLQXFVSA-N 463.575 2.924 0 40 JFAB CCOc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1NC(=O)c1cccc(Cl)c1 408591548 IRKPSVXWFGHLER-UHFFFAOYSA-N 482.002 2.992 0 40 JFAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc4c(c3)OCO4)c(=O)n2[C@H]1c1cc(Cl)ccc1OC 408934617 CRCYZGBROOBYLK-YOGOOIESSA-N 498.944 2.799 0 40 JFAB Cc1ccc(CC(=O)N2CCc3nc4n(c(=O)c3C2)[C@H](CNC(=O)CC(C)C)CCC4)cc1 585110173 SDHALAOVVUOGQJ-FQEVSTJZSA-N 450.583 2.719 0 40 JFAB CC(=O)N1CCN(CC2(O)CCN(c3ccc(C)cc3)CC2)C[C@](O)(COc2cc(C)cc(C)c2)C1 585287297 MGUIHPUAPJNBML-GDLZYMKVSA-N 495.664 2.917 0 40 JFAB CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)CN3CCCCC3)CCO2)C1=O 643557861 YLDOBSRJAAEASL-SANMLTNESA-N 457.615 2.724 0 40 JFAB COc1ccc(OC)c(-n2nnnc2SCC(=O)Nc2ccc(C(=O)N3CCCC3)cc2)c1 932167 CFTOPRBWYMTTAO-UHFFFAOYSA-N 468.539 2.646 0 40 JFAB CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)CN1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2 2109451 SMJUTDPWVSPTSJ-GJZGRUSLSA-N 452.486 2.703 0 40 JFAB Cc1ccc(Cn2nc(C)c(-n3c(S)nnc3[C@@H]3CCCN(S(C)(=O)=O)C3)c2C)cc1 2809135 YFUPDKISBXSJDB-GOSISDBHSA-N 460.629 2.865 0 40 JFAB COc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc(OC)c1OC 2939194 FJQJQAJDTSSWLG-UHFFFAOYSA-N 499.383 2.622 0 40 JFAB O=C(NCc1ccc2c(c1)OCO2)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 3405322 GOXHMBXBZFZABL-UHFFFAOYSA-N 468.487 2.917 0 40 JFAB aggregator O=C(O)CCCNC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)cc1 6975153 JHPOMIOTXYHFPO-YBEGLDIGSA-N 475.295 2.930 0 40 JFAB COc1ccc(C(=O)NCC(=O)OCc2cc(=O)n3nc(C4CCCCC4)sc3n2)cc1 8605490 LOXJTLAHTFKABP-UHFFFAOYSA-N 456.524 2.681 0 40 JFAB CCOC(=O)c1c(NC(=O)Cn2c(-n3nc(C)cc3C)nc(CC)cc2=O)sc2c1CCC2 8768947 QPVXFIYLQXCGFE-UHFFFAOYSA-N 469.567 2.974 0 40 JFAB C[C@@H]1CCc2sc(-c3nnc(SCCCn4c(=O)c5c(ncn5C)n(C)c4=O)o3)cc2C1 9058126 RCLMMDDFWDNHEJ-GFCCVEGCSA-N 472.596 2.852 0 40 JFAB Cc1nnc(NC(=O)c2cccc(S(=O)(=O)N(C)c3c(C)n(C)n(-c4ccccc4)c3=O)c2)s1 9125567 TYKUDOMKWZAWEW-UHFFFAOYSA-N 498.590 2.722 0 40 JFAB Cc1ccsc1CN(C)CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 9221018 WLBSUKHTUIOZBC-UHFFFAOYSA-N 492.667 2.748 0 40 JFAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3cn4ccccc4n3)n2N)c1 9284260 OWFPTFUGBCPNQG-UHFFFAOYSA-N 457.585 2.629 0 40 JFAB O=C(c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1)N1CCCc2ncccc21 9376316 QXMOJTZCNQUYJK-UHFFFAOYSA-N 470.595 2.686 0 40 JFAB COc1ccc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)cc1S(=O)(=O)NC1CC1 9533954 NOULFKKHSADWMZ-SFHVURJKSA-N 458.536 2.884 0 40 JFAB O=C(c1ccccc1Br)N1CCN(c2ncnc3c2nnn3Cc2ccccc2)CC1 9851722 YDBXQWLZAUUFRJ-UHFFFAOYSA-N 478.354 2.995 0 40 JFAB COCCNC(=O)c1ccccc1NC(=O)[C@H](C)N(c1cc(Cl)ccc1C)S(C)(=O)=O 10338842 VAUGTRMJTNVPRX-HNNXBMFYSA-N 467.975 2.818 0 40 JFAB Cc1ccc(NC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)cc1S(=O)(=O)N(C)C 12529874 NVNODZLJMFJJKE-UHFFFAOYSA-N 484.555 2.875 0 40 JFAB O=C(CCc1nc(-c2ccsc2)no1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 12557238 RQSLLESVPZBXBM-UHFFFAOYSA-N 456.509 2.960 0 40 JFAB CCN1CCN(c2ccc(NC(=O)[C@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)cc2)CC1 12595695 PBTJQGIPUWQHEI-SFHVURJKSA-N 450.539 2.591 0 40 JFAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CCN2C(=O)NC3(CCCC3)C2=O)c1 12690547 PVVSHMSUBFDYCC-UHFFFAOYSA-N 470.551 2.705 0 40 JFAB Cc1ccc(-c2nnc(CCC(=O)N3C[C@H](C(=O)N4CCOCC4)Oc4ccccc43)o2)cc1 12875713 JQUPFDPFGRNOTM-OAQYLSRUSA-N 462.506 2.631 0 40 JFAB Cc1cc2cc(CN(CCO)[C@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)c(=O)[nH]c2cc1C 13498937 VUQFJRBEGQZEJL-UNMCSNQZSA-N 454.575 2.502 0 40 JFAB COc1ccc(Cl)cc1NC(=O)[C@H]1C[C@H](CC(N)=O)N[C@]12C(=O)Nc1c(C)cc(C)cc12 13607891 GLUQWLFIXVWRKD-SWHMAYCHSA-N 456.930 2.605 0 40 JFAB C[C@H](NC(=O)CSc1nc(C2CC2)n(-c2ccccc2)n1)c1ccc(S(N)(=O)=O)cc1 14140337 WHTIAWMIHHPTNK-AWEZNQCLSA-N 457.581 2.762 0 40 JFAB O=C(/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1)N1CCN(c2ccccn2)CC1 14170731 FJMBEFHPQQXDFP-DHZHZOJOSA-N 452.536 2.515 0 40 JFAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)[C@@H]2CC(=O)N(C3CC3)C2)c1 14244558 DIGSYRSIWWHBNC-MRXNPFEDSA-N 457.552 2.860 0 40 JFAB COc1cccc(NC(=O)N2CCC[C@@H](O)[C@H](NC(=O)c3ccc(OCCN4CCCC4)cc3)C2)c1 15672136 SCJGNOXJGFMQIQ-JWQCQUIFSA-N 496.608 2.957 0 40 JFAB biogenic,in-vitro CC(=O)OC[C@@H]1O[C@@H](Oc2cc(C(C)C)ccc2C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 16347757 XPSRJIDOWVLUTQ-UDIRQSBCSA-N 480.510 2.580 0 40 JFAB O=C(NCCCn1ccnc1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1 20107724 OJUSSFAUMPTGSB-UHFFFAOYSA-N 459.399 2.938 0 40 JFAB Cc1cccc(OCC(=O)N2CCN(c3cc(=O)n4nc(-c5ccccc5)sc4n3)CC2)c1 21884369 NPOVGKUTQVOJMQ-UHFFFAOYSA-N 461.547 2.854 0 40 JFAB O=C(NCc1cccnc1)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1 22524251 LTENSRKCDPNIIP-UHFFFAOYSA-N 452.374 2.702 0 40 JFAB Cc1nc2sccn2c1-c1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)n1C 23141414 SLJFKJBEANGEAJ-UHFFFAOYSA-N 453.597 2.941 0 40 JFAB CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)CN(Cc2cccs2)C[C@@H]2CCCO2)C1=O 28731047 SRGMTCJVDYDIQU-FDDCHVKYSA-N 456.568 2.618 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc([C@H](C)NC(=O)CCn2ncc(=O)c3ccccc32)cc1 32820211 NOGDQWIGXJHNOK-KRWDZBQOSA-N 456.568 2.695 0 40 JFAB C[C@@H](OC(=O)c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1)C(=O)Nc1ccc(Cl)cc1 32946874 DWCRZGBITMFPDC-RDTXWAMCSA-N 466.943 2.981 0 40 JFAB CCC[C@@H](c1nnnn1C[C@H]1CCCO1)N(CCCO)Cc1cc2cc(OCC)ccc2[nH]c1=O 33937378 NSXKAYGOJVHDDI-GGAORHGYSA-N 484.601 2.818 0 40 JFAB COc1ccc(-n2c(-c3ccncc3)nn(CN3CCCC[C@@H]3CNS(C)(=O)=O)c2=S)cc1 40149133 KNQYAHNWWOTQTC-LJQANCHMSA-N 488.639 2.835 0 40 JFAB COc1ccccc1N1CCN(C(=O)Cn2c(=O)n(CCC(C)C)c(=O)c3ccccc32)CC1 57525864 JOQAZVRFCWJPKS-UHFFFAOYSA-N 464.566 2.567 0 40 JFAB CCCS(=O)(=O)N1CCCC[C@@H]1C(=O)OCc1csc(-c2ccc(S(C)(=O)=O)cc2)n1 95947497 DMDYYFNCHKLWRG-GOSISDBHSA-N 486.637 2.851 0 40 JFAB Cc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3Cc3nc(-c4ccc5c(c4)OCO5)no3)C2=O)cc1Cl 101262459 WWJKJULGRIVEIR-MSOLQXFVSA-N 466.841 2.921 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O 222507302 COVYEJQVCRTQHL-MRXNPFEDSA-N 482.002 2.586 0 40 JFAB CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 223532011 AQWZXATVEGMZJQ-IBGZPJMESA-N 477.602 2.968 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 224197773 RLWVFVSMMIZLSR-OAQYLSRUSA-N 463.575 2.844 0 40 JFAB COc1ccc([C@H](CC(=O)Nc2ccc(I)cc2)NS(C)(=O)=O)cc1 225955748 KMWVEIPOTVUNEB-INIZCTEOSA-N 474.320 2.919 0 40 JFAB Cc1cc(NC(=O)[C@@H]2[C@H]3C(=O)N(c4cccnc4)[C@H](C(=O)NC4CCCCC4)[C@@]34C=C[C@@]2(C)O4)no1 245230345 PQVKFZZNNTYWGG-UOLKZAIZSA-N 491.548 2.511 0 40 JFAB O=S(=O)(c1ccccc1)[C@@H]1[C@H]2C=C[C@@](CO[C@@H]3CCCCO3)(O2)[C@H]1S(=O)(=O)c1ccccc1 247328337 OFBFJNHQORNRNK-VDLPQLTJSA-N 490.599 2.922 0 40 JFAB Cc1cc(Oc2ccc(C(N)=O)cc2)nc([C@H]2CCCCN2CC(=O)Nc2cc(C)n(C)n2)n1 257235107 GWLKHJCPZPFLLS-LJQANCHMSA-N 463.542 2.884 0 40 JFAB COc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1 260744151 NUQWNGHQRFPXTP-LJQANCHMSA-N 475.611 2.712 0 40 JFAB O=C(NC[C@H]1COc2ccccc2O1)[C@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 260910369 YEAXUXXQFUGCSQ-GAJHUEQPSA-N 466.515 2.599 0 40 JFAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 261104424 WVNMRKMGKOIYJY-OALUTQOASA-N 492.617 2.771 0 40 JFAB CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)c(C)c1 408636207 YOFVTWQVZIBSMN-UHFFFAOYSA-N 480.539 2.505 0 40 JFAB COc1ccc(OC)c(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(C(=O)OC(C)C)cc3)C2)c1 408659894 SZWBIZNWEQMNLR-KRWDZBQOSA-N 484.505 2.804 0 40 JFAB CCc1cccc(CC)c1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2C)C1 408663465 YJKOJSVHQKPZLZ-IBGZPJMESA-N 451.523 2.795 0 40 JFAB Cc1cc(C(=O)N2CCCCC3(CO)CCN(CC3)C(=O)c3ccccc3OCC2)nn1C 643575353 QBCLZIXEWOZYOS-UHFFFAOYSA-N 454.571 2.648 0 40 JFAB COc1ccc(CCNC(=O)CN2C(=O)N[C@](C)(c3cccc(Br)c3)C2=O)cc1 3372733 HHKNNQPSKRXQCY-OAQYLSRUSA-N 460.328 2.584 0 40 JFAB CCOC(=O)[C@@](NC(=O)Nc1nc(OC)cc(OC)n1)(Oc1ccc(F)cc1)C(F)(F)F 4208056 DTADQFVMAICIIZ-QGZVFWFLSA-N 462.356 2.655 0 40 JFAB NC(=O)Cn1c(CSc2nnc(Cc3cccs3)n2C2CC2)nc2ccccc2c1=O 8900462 UOTOKXBECBAWHC-UHFFFAOYSA-N 452.565 2.753 0 40 JFAB Cc1ccccc1N1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccc(C(N)=O)cc3)cc2C1=O 9245605 HEJSYPVGJLRWJU-UHFFFAOYSA-N 457.442 2.690 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)C2CCN(C(C)=O)CC2)c1 9349402 GWGHLHIMQJBZGM-UHFFFAOYSA-N 450.605 2.514 0 40 JFAB CN(C)C(=O)c1ccc(NC(=O)COC(=O)c2ccccc2SCC(=O)N2CCCC2)cc1 9351451 JMOQBNLRXKVIKD-UHFFFAOYSA-N 469.563 2.898 0 40 JFAB COc1ccc(NC(=O)CSc2ccc3nnc(CCNC(=O)c4ccc(F)cc4)n3n2)cc1 9578708 VQAUHZSFYDLIRF-UHFFFAOYSA-N 480.525 2.975 0 40 JFAB O=C(CSc1nnnn1-c1cccc(Cl)c1)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 9865465 AIHVQNDJZIOEJL-SFHVURJKSA-N 477.999 2.624 0 40 JFAB Cc1ccc(-n2c(SCC(=O)N(C3CC3)[C@@H]3CCS(=O)(=O)C3)nnc2N2CCCCC2)cc1 12556174 HXAGUFDABQYCRM-HXUWFJFHSA-N 489.667 2.836 0 40 JFAB COc1ccc(C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1Br 12675872 NIZCNHAPSRTLQZ-UHFFFAOYSA-N 455.330 2.731 0 40 JFAB CCc1ccccc1-n1c(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)nc2ccccc2c1=O 12807756 YKXHSWBNLMGKKH-UHFFFAOYSA-N 489.557 2.690 0 40 JFAB O=C(NCc1cnn(-c2ccccc2)c1)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 12817878 OVDBERKDPVKNIP-UHFFFAOYSA-N 460.506 2.868 0 40 JFAB O=S(=O)(c1ccccc1)N1CCC[C@H](c2nc(O)c3nnn(Cc4ccc(F)cc4)c3n2)C1 13116831 PIXQTRVQSZWOPZ-INIZCTEOSA-N 468.514 2.683 0 40 JFAB O=C(COC(=O)CNS(=O)(=O)c1cccc(Br)c1)NCC12CC3CC(CC(C3)C1)C2 13131360 FYNYGGSGCWWNQH-UHFFFAOYSA-N 499.427 2.603 0 40 JFAB CCC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(CCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13501005 ROIVOHNGUITHMN-SFTDATJTSA-N 454.575 2.646 0 40 JFAB CC1(C)Cc2c(sc3c2c(=O)n(CCCO)c(=O)n3CC(=O)c2ccc(Cl)cc2)CO1 13608251 GJRMBEODMYIRQD-UHFFFAOYSA-N 462.955 2.995 0 40 JFAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)CN2CCN(C(=O)Cc3nc(C)cs3)CC2)c1 14067627 OOUIYWYXJHANHE-FQEVSTJZSA-N 472.611 2.519 0 40 JFAB C[C@]1(c2ccc(Br)cc2)NC(=O)N(CC(=O)Nc2ccc(N3CCCC3=O)cc2)C1=O 14162269 VGVXUMCYJSEGCH-JOCHJYFZSA-N 485.338 2.982 0 40 JFAB C[C@H](OC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)C(=O)Nc1ccc(C(N)=O)cc1 14200828 VEUBAONURPZHOR-INIZCTEOSA-N 473.551 2.534 0 40 JFAB COc1ccccc1N(CC(=O)N1CCN(C(=O)c2cccs2)CC1)S(=O)(=O)c1ccccc1 14228683 VHXQNLRAQSCPFZ-UHFFFAOYSA-N 499.614 2.937 0 40 JFAB Cc1cc(=O)oc2cc(NC(=O)[C@@H]3CCCN3C(=O)CNC(=O)OCc3ccccc3)ccc12 15721197 YWOXKKRKNGWXEG-FQEVSTJZSA-N 463.490 2.957 0 40 JFAB CC(C)[C@H](NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccc(C2CCCCC2)cc1 18091699 ZKHHAXVSRGUEAT-NRFANRHFSA-N 451.571 2.995 0 40 JFAB CCc1cc2c(CN3CCN(S(=O)(=O)c4cccc5nsnc45)CC3)cc(=O)oc2cc1O 19077265 FBWCORPYHGZCIA-UHFFFAOYSA-N 486.575 2.572 0 40 JFAB COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3cc(F)ccc3OC)CC2)cc1OC 20017663 NJUKRBSEGIOVQO-UHFFFAOYSA-N 466.531 2.569 0 40 JFAB CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)N1C[C@H](C)C[C@@H](C)C1 20416385 DTRJMVDUMWHTJW-HZPDHXFCSA-N 483.635 3.000 0 40 JFAB CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1nc(CN2C[C@H](C)O[C@H](C)C2)cs1 22301067 OYBVJHVRDAGNQR-ZSDSOXJFSA-N 455.584 2.920 0 40 JFAB CC1CCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2ccc(Br)cc2)CC(=O)N3)CC1 22610077 ZZXJHPISLQKZSL-CQSZACIVSA-N 460.332 2.833 0 40 JFAB CCCCn1c(CCC(=O)Nc2ccccc2-n2cncn2)nc2c1c(=O)[nH]c(=O)n2CCCC 24749899 WAGYLWFBGWOCRK-UHFFFAOYSA-N 478.557 2.639 0 40 JFAB Cc1cc(C)cc(OCCN(C)[C@@H](C)C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c1 29152890 MTXDKXCBHLSILT-FQEVSTJZSA-N 475.611 2.662 0 40 JFAB CCOc1ccc(NC(=O)NC(=O)COC(=O)Cc2csc(N3CCCC3=O)n2)cc1OCC 32745494 OONXBNLBCHFJAM-UHFFFAOYSA-N 490.538 2.501 0 40 JFAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)CCC(=O)N2CCC(c3ccccc3)=N2)CC1 35413716 WYESGIHABCZALV-UHFFFAOYSA-N 475.593 2.803 0 40 JFAB CCn1c(CN2C(=O)N[C@@](C)(c3ccc(Cl)cc3)C2=O)nc2cc(S(=O)(=O)N(C)C)ccc21 40161743 YRVAHOMNUITISZ-QFIPXVFZSA-N 489.985 2.927 0 40 JFAB CCOC(=O)N1CCC(NC(=O)c2nnn(-c3ccc(Br)c(C)c3)c2C)CC1 51317926 FWXPZTHPRVQWAX-UHFFFAOYSA-N 450.337 2.997 0 40 JFAB CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(OC)cc3)N3CCC(O)CC3)cc2c1 57594873 KNRLOKWXRALICA-DEOSSOPVSA-N 490.564 2.516 0 40 JFAB CCOC(=O)N1CCC(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2CCC(C)C)CC1 67239360 CZGXBPFNAFPUDI-UHFFFAOYSA-N 463.604 2.908 0 40 JFAB CC(=O)Nc1ccc(NC(=O)Cn2c(C)cc(C)c(S(=O)(=O)c3ccccc3)c2=O)cc1 67255277 OXCMMHDDHGCLEA-UHFFFAOYSA-N 453.520 2.895 0 40 JFAB COc1ccc(-c2nn(-c3ccccc3)cc2CN2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1 95385669 KROCYLYUTRLVCB-QHCPKHFHSA-N 466.607 2.853 0 40 JFAB CC(C)(C)NC(=O)[C@@H]1N(Cc2cccs2)C(=O)[C@H]2[C@@H](C(=O)NCc3ccc(F)cc3)[C@H]3C=C[C@@]21O3 100432148 CLJFBGWDFWTDFS-WWCBEYJPSA-N 497.592 2.769 0 40 JFAB O=C(NCc1ccc2c(c1)OCO2)[C@H]1[C@@H]2C=C[C@]3(CN(CCc4c[nH]c5ccccc45)C(=O)[C@H]13)O2 100786451 XOIDTMNRQYNEIR-HZMCFHPPSA-N 471.513 2.538 0 40 JFAB Cc1ccc([C@@]2(C)NC(=O)N(CC(=O)/N=c3/sccn3Cc3ccccc3F)C2=O)cc1 105386607 HPLWOQIFJOAHOW-QVDHCRFMSA-N 452.511 2.940 0 40 JFAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)cc([N+](=O)[O-])c3O[C@@H](C)C(=O)O)C2=O)o1 108127293 LBGGAHIMVYMIBW-FVNYMESBSA-N 493.812 2.573 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 222382869 IKGDKTNJTKJBOH-GOSISDBHSA-N 463.575 2.844 0 40 JFAB CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O 222413270 AWPKXLGRNCTJRD-INIZCTEOSA-N 496.427 2.687 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 222435900 BOGSRQBRSIORCA-LJQANCHMSA-N 467.591 2.932 0 40 JFAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 222529573 SSPDLVQFYLMUSC-ZDXQCDESSA-N 491.563 2.853 0 40 JFAB COc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)NCc2c(OC)cccc2OC)C1 222547386 RZPDNMNVGXXPKO-KRWDZBQOSA-N 462.568 2.738 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1 223854353 XEZMETGVHLTWND-MRXNPFEDSA-N 480.608 2.764 0 40 JFAB COc1ccccc1OCCNC(=O)[C@@H](C)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 224012028 SFHNUTCOYBPBCP-CQSZACIVSA-N 456.948 2.707 0 40 JFAB COc1ccc(CN(C(=O)CN(c2ccccc2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)cc1 224055021 DFYDBPSDCQOQPN-IBGZPJMESA-N 487.622 2.937 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 224251807 CTXSUSCHOMQQHJ-NRFANRHFSA-N 481.565 2.983 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 224531002 ALYDFOHLANXLHJ-FQEVSTJZSA-N 479.574 2.544 0 40 JFAB CC1CCN(S(=O)(=O)c2cccc(C(=O)NCc3cccc(CN4CCOCC4)c3)c2)CC1 224744010 QPHWLPBYJNZMFH-UHFFFAOYSA-N 471.623 2.869 0 40 JFAB O=C(Nc1nnc(S(=O)(=O)NCCOc2ccc(F)cc2)s1)c1ccc(Cl)cc1 225192877 LULOSCLPBFSWQI-UHFFFAOYSA-N 456.908 2.940 0 40 JFAB Cc1cc(C(=O)N2[C@H](Cc3ccccc3)[C@@H]3C[C@@]4(C)[C@H](CCC[C@@H]24)N3)nc(N2CCOCC2)n1 257228535 FUFHUQRCDXMHAX-RXQYSTNPSA-N 461.610 2.978 0 40 JFAB Cc1c(CCC(=O)N2CC[C@H](Oc3cccc(Br)c3)[C@@H](CC(N)=O)C2)cnn1C 257322815 WHNDPGCKZFEEJF-LPHOPBHVSA-N 463.376 2.595 0 40 JFAB CC(=O)N1CCN(Cc2ccc(OCCN3CCCC3)cc2)C[C@@](O)(COc2ccc(F)cc2)C1 585279543 CZZKVKXZUIQYIV-MHZLTWQESA-N 485.600 2.775 0 40 JFAB Cc1cnc(Nc2nccc(C3CCN(Cc4ccnc(N5CCOCC5)n4)CC3)n2)s1 2037835091 YHKICDFUEHYFNJ-UHFFFAOYSA-N 452.588 2.991 0 40 JFAB Cc1ccc2cc(CN(CCO)S(=O)(=O)c3ccc(Br)cc3)c(=O)[nH]c2c1 913857 LMXGVJKJISOMSG-UHFFFAOYSA-N 451.342 2.782 0 40 JFAB Cc1cc(OCC(=O)NCCC(=O)N2CC[C@]3(O)CCCC[C@@H]3C2)c2c(C)c(C)c(=O)oc2c1 2111705 DSJLURPRTPFQLA-NIYFSFCBSA-N 470.566 2.757 0 40 JFAB biogenic COC(=O)CN1C(=S)N(c2ccccc2)C(=O)[C@H]1CC(=O)Nc1ccc(Br)cc1 2728804 GZQACMWXDPODBL-MRXNPFEDSA-N 476.352 2.953 0 40 JFAB COc1ccc(-c2c(C)oc3cc(OC[C@@H](O)CN4CCC(C(N)=O)CC4)ccc3c2=O)cc1 3227707 CIMDANJNUATIGK-IBGZPJMESA-N 466.534 2.714 0 40 JFAB CCOC(=O)c1[nH]c2ccc(OCC)cc2c1NC(=O)CN1CCN(c2ccccn2)CC1 4295897 PTNFULRWIAXSHX-UHFFFAOYSA-N 451.527 2.899 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)N1C[C@H](C)O[C@@H](C)C1)n2CC 8710046 FDGPMALOAYXGLH-HOTGVXAUSA-N 468.645 2.815 0 40 JFAB O=C(CCC(=O)N1CCC[C@@H]1c1nc2ccccc2[nH]1)N1CCN(S(=O)(=O)c2ccccc2)CC1 8746640 QIPCGPZELVXRIW-JOCHJYFZSA-N 495.605 2.540 0 40 JFAB COc1cc([C@@H]2OCCn3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c32)cc(OC)c1OC 9044443 ZHMCXVREGDMJDI-QHCPKHFHSA-N 477.517 2.851 0 40 JFAB CN(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)CC(=O)Nc1ccc(F)c(F)c1F 9493643 FLIWEOZAOYIYRY-UHFFFAOYSA-N 498.527 2.788 0 40 JFAB CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(SCC(=O)NC3CCCCC3)s2)cc1 9600149 UPMGOKHJSKPWJU-UHFFFAOYSA-N 483.641 2.582 0 40 JFAB Cc1cccc(Cn2c(N3CCN(C/C=C\c4ccccc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)c1 9714243 AQFCBMDPKXJBQQ-GHXNOFRVSA-N 470.577 2.615 0 40 JFAB O=C(NCC[C@@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1)C(=O)NCc1ccccc1 9747280 OZYJNOWYZZHMCX-IBGZPJMESA-N 463.987 2.706 0 40 JFAB COc1cc(OC)cc(C(=O)N2CCN(c3ncnc4c3nnn4-c3ccc(Cl)cc3)CC2)c1 9849619 QQYFJFJTYVVNRC-UHFFFAOYSA-N 479.928 2.844 0 40 JFAB COc1cccc(-n2nnc3c(N4CCN(C(=O)C(=O)c5c(C)[nH]c6ccccc56)CC4)ncnc32)c1 9851115 VWHHSCPMKPKYAE-UHFFFAOYSA-N 496.531 2.540 0 40 JFAB CCOc1ccc(-n2nnc3c(N4CCN(C(=O)CCc5ccc(OC)cc5)CC4)ncnc32)cc1 9851619 VLSJYHFEZPYEBU-UHFFFAOYSA-N 487.564 2.899 0 40 JFAB COc1ccc([C@@H](CNC(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2)N2CCC(C)CC2)cc1 11998622 RSQOTEPCZCPEOJ-HSZRJFAPSA-N 485.606 2.965 0 40 JFAB Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1 12527900 VDSIHYOJWDYUQR-UHFFFAOYSA-N 472.611 2.865 0 40 JFAB COc1ccc(N(CC(=O)NCc2ccco2)C(=O)CNS(=O)(=O)c2ccc(Cl)cc2)cc1 13503261 JUSGCLJUAKHMBR-UHFFFAOYSA-N 491.953 2.570 0 40 JFAB CC(C)(C)N1C(=O)[C@@H]2[C@@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C1=O 13575946 SXZSKKHMFRXSMB-SVHPSLOZSA-N 453.926 2.807 0 40 JFAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3ccc(F)cc3)cc(C(=O)NC[C@@H]3CCCO3)c12 16992736 QKCYMIYGBWEWDP-ROUUACIJSA-N 472.542 2.814 0 40 JFAB Cc1ccc(S(=O)(=O)[C@@H](CNC(=O)C(=O)NCCc2ccc(F)cc2)c2ccco2)cc1 17043158 MWLJPSWQAWBHIU-NRFANRHFSA-N 458.511 2.717 0 40 JFAB Cc1ccc(Cn2ccc(NC(=O)C3=CC(c4ccc(F)cc4)=NS(=O)(=O)N3C)n2)cc1 20367458 ZHFPJDZAVMUHLR-UHFFFAOYSA-N 453.499 2.881 0 40 JFAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccccc3OC)CC2)N[C@@H]1c1cccc(Cl)c1 20801735 ADNOSCDUMCWCOZ-LEWJYISDSA-N 470.957 2.877 0 40 JFAB COc1ccc(S(=O)(=O)NCCNC(=O)c2cccnc2SCc2c(C)noc2C)cc1 22976594 JTMUUNNQLKUNDR-UHFFFAOYSA-N 476.580 2.696 0 40 JFAB Cc1nc2cc(N[C@@H](C)C(=O)Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)ccc2o1 24587091 HATTVNLVZQLHST-HNNXBMFYSA-N 458.540 2.905 0 40 JFAB COC(=O)c1sccc1NC(=O)N1CCN(Cc2nc(-c3ccc(OC)cc3)no2)CC1 25224156 VNCBUJPBXHNXNQ-UHFFFAOYSA-N 457.512 2.943 0 40 JFAB CCCCn1c(N)c(N(CCC(C)C)C(=O)[C@@H]2CC(=O)N(c3ccc(C)c(F)c3)C2)c(=O)[nH]c1=O 26364669 MWUIUYOABGUSJP-QGZVFWFLSA-N 487.576 2.799 0 40 JFAB CN1C(=O)Cc2cc(S(=O)(=O)NC[C@H](c3ccc(F)cc3)S(=O)(=O)c3cccs3)ccc21 33326628 VPJVBULCBYZQNY-LJQANCHMSA-N 494.591 2.900 0 40 JFAB O=C(NCCN1CCOCC1)/C(=C/c1ccc(Br)cc1)NC(=O)c1cccs1 33431940 DMNFHAIZULRLCI-VKAVYKQESA-N 464.385 2.730 0 40 JFAB CCOc1ccc(CC2(CN3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)C(=O)OC(C)(C)OC2=O)cc1 49740995 HJBLCSRMJUOKDC-VQTJNVASSA-N 480.561 2.731 0 40 JFAB biogenic COc1cccc(CC(=O)N2CCC[C@H]2Cn2nc(-c3ccc4c(c3)OCCO4)ccc2=O)c1 57730721 IAGAVNZYTXBJLC-FQEVSTJZSA-N 461.518 2.924 0 40 JFAB COc1ccc([C@@H](C)NC(=O)Cn2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)c3sccc32)cc1 67673629 MRZIZARXDMMBAB-OAHLLOKOSA-N 493.541 2.888 0 40 JFAB O=C(CCNC(=O)c1n[nH]c2ccccc12)Nc1ccc2c(ccn2CCN2CCOCC2)c1 78743311 SEECJHDKXNFJHE-UHFFFAOYSA-N 460.538 2.608 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)Nc1ccc(C(=O)N(C)C)cc1 223111491 BGQSAEMBFZUQTM-UHFFFAOYSA-N 459.568 2.753 0 40 JFAB COC(=O)CSc1nnc(NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)s1 225050431 XNTMZECMVPURND-UHFFFAOYSA-N 485.396 2.515 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NCc1cccc(OC(C)C)c1 225227312 YCYUUIAPNRSVPO-UHFFFAOYSA-N 476.595 2.752 0 40 JFAB Cc1ccc(CN(C(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)[C@@H](C)C(=O)NC(C)C)cc1 225527201 XMMQNLVLXHFORG-FQEVSTJZSA-N 474.627 2.550 0 40 JFAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)N1CCN(c2cccc(C)c2C)CC1 225612411 MXHRJRMJEAQREK-UHFFFAOYSA-N 459.612 2.844 0 40 JFAB CN(c1ccc(CC(=O)NCCSc2ncn[nH]2)cc1)S(=O)(=O)c1ccc(Cl)cc1 225985680 MFORHOHLIZHZDR-UHFFFAOYSA-N 465.988 2.734 0 40 JFAB COc1cc(CN(C)C(=O)CN(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc(OC)c1OC 226049774 ARXDWYQZAZZNAN-UHFFFAOYSA-N 470.975 2.786 0 40 JFAB COc1ccc(CCNC(=O)[C@@H]2CN(C)C[C@H]2c2ccc(CNC3CCNCC3)cc2)cc1 257344517 ZXRFKIPWGYLZJA-IZZNHLLZSA-N 450.627 2.541 0 40 JFAB COc1ccc([C@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(OC)ccc3OC)C2)cc1 260749193 UEHSKRHVWYGANB-WMZOPIPTSA-N 462.568 2.991 0 40 JFAB COC(=O)c1cc(NC(=O)CN(c2cc(Cl)ccc2C)S(C)(=O)=O)cc(C(=O)OC)c1 408622325 VQYGQXWOSJQXHS-UHFFFAOYSA-N 468.915 2.626 0 40 JFAB Cc1cc(Br)ccc1NC(=O)COC(=O)CCN1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408660391 LDCRGKNMSXQEOO-MBZVMHRFSA-N 463.328 2.660 0 40 JFAB Cc1cc(C)cc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(Br)cc3)C2)c1 408661441 VVTVVGJCIWESEZ-MRXNPFEDSA-N 488.338 2.741 0 40 JFAB COC(=O)COc1ccc(Br)cc1/C=C1/SC(=O)N([C@@H](C)C(=O)OC)C1=O 409096910 LLTAELGIJYTDKP-PBJWJZLWSA-N 458.286 2.599 0 40 JFAB Cn1cc(-c2ccc3c(c2)OCC[C@H]2CN(C(=O)N4CCOCC4)CC[C@H]2CC(=O)N3)cn1 1534646136 COWJMLLHMAQLTJ-OALUTQOASA-N 453.543 2.589 0 40 JFAB CCOc1cccc(NC(=O)C[C@H]2C(=O)N(CC)C(=S)N2NC(=O)c2cccc(F)c2)c1 662353 NVYDQHWWJWAOJK-SFHVURJKSA-N 458.515 2.716 0 40 JFAB CC1(C)O[C@@H]2[C@@H](COC(=O)c3ccccc3)O[C@@H](n3ccc(NC(=O)c4ccccc4)nc3=O)[C@@H]2O1 938123 TZLDOHYHINLXCG-KTDPBYDISA-N 491.500 2.770 0 40 JFAB biogenic COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl 2656895 OHNQTYWKHQAEMB-UHFFFAOYSA-N 456.904 2.646 0 40 JFAB Cc1cccc(-n2c(SCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)nnc2-c2ccc(Cl)cc2)c1 3296156 JNMOXJSAJMCHDA-UHFFFAOYSA-N 496.980 2.851 0 40 JFAB CN(C(=O)CSc1nnc(-c2ccc(F)cc2)n1-c1ccc(F)cc1)[C@@H]1CCS(=O)(=O)C1 3370241 QEZIUTNJGKWYAQ-GOSISDBHSA-N 478.546 2.950 0 40 JFAB O=c1c2ccccc2c(=O)n(-c2ccccc2)n1CCCCN1CCN(c2ncccn2)CC1 3851410 ACSCSDAKHQIFAD-UHFFFAOYSA-N 456.550 2.545 0 40 JFAB biogenic Cc1ccc(Cn2nnc3c(=O)[nH]c(C4CCN(S(=O)(=O)c5ccc(F)cc5)CC4)nc32)cc1 6161773 HXJTXZYYTROGNC-UHFFFAOYSA-N 482.541 2.579 0 40 JFAB C[C@@H](Oc1cccc(Br)c1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 9119927 SZROXQLMQNNNFV-CQSZACIVSA-N 469.357 2.876 0 40 JFAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)NN1C(=O)NC2(CCCCC2)C1=O 9368030 HBPPIXUPINKBPR-UHFFFAOYSA-N 495.540 2.846 0 40 JFAB O=C(c1ccco1)N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)CC1 9501644 XVLTYCGVJBEPAQ-UHFFFAOYSA-N 481.574 2.818 0 40 JFAB CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccco3)C2=O)cc1 9620504 FDAHFNPPPBYNFW-QHCPKHFHSA-N 488.566 2.639 0 40 JFAB COc1ccc(-c2nc3cc(S(=O)(=O)N4CCOCC4)ccc3n2C[C@@H]2CCCO2)cc1O 9683156 RSGJHCLNWGNZJF-KRWDZBQOSA-N 473.551 2.617 0 40 JFAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1nnc(C3CC3)n1-c1ccccc1)n2C 9714196 LHEPWNIIOGFEEF-UHFFFAOYSA-N 451.556 2.974 0 40 JFAB COc1cc(CNC(=O)CCc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)ccc1OC(F)F 10441458 UJAZIGDEJGRJJZ-UHFFFAOYSA-N 469.448 2.968 0 40 JFAB CC[C@H](C(=O)OCC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCOCC2)c1)c1ccccc1 10891395 NMROYUIDMSXJSC-FQEVSTJZSA-N 460.552 2.691 0 40 JFAB COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1ccccc1C(C)(C)C 11858335 TUVYQMIXQKIFKB-UHFFFAOYSA-N 452.554 2.860 0 40 JFAB CC[C@H](C(=O)NCc1ccc(F)cc1)N(Cc1cccs1)C(=O)c1snc(C(N)=O)c1N 12472664 IYJPFPINJHMFQR-OAHLLOKOSA-N 475.571 2.762 0 40 JFAB C[C@H](Nc1cccc(S(=O)(=O)N2CCCC2)c1)C(=O)N1CCN(Cc2ccccc2)CC1 12537219 KGXWYDYHYQPYRF-FQEVSTJZSA-N 456.612 2.616 0 40 JFAB Cn1ccnc1[C@@H](NC(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)c1cccc(F)c1 12556875 MLJOMBAWKRSXGT-NRFANRHFSA-N 481.553 2.626 0 40 JFAB CC(C)[C@@H](NC(=O)c1ccccc1Br)C(=O)Nc1ccc(N2CCN(C)CC2)nc1 12766455 XTNMAIILLVNNRE-HXUWFJFHSA-N 474.403 2.989 0 40 JFAB COc1cccc(C[C@@H](NC(C)=O)C(=O)NC2CCN(C(=O)Nc3ccccc3C)CC2)c1 13085126 IORKFMPHWWVWKJ-HSZRJFAPSA-N 452.555 2.864 0 40 JFAB COc1ccc(Cc2nnc(SCC(=O)N(c3ccccc3)[C@H]3CCS(=O)(=O)C3)o2)cc1 13121436 NKPSAYCYAIVMHG-SFHVURJKSA-N 473.576 2.981 0 40 JFAB O=C(CNC(=O)c1ccc(Cl)cc1Cl)NCC(=O)OCC(=O)Nc1ccc2c(c1)CCC2 13145358 SAFMZCVJZJPVCX-UHFFFAOYSA-N 478.332 2.510 0 40 JFAB Cc1cc(NC(=O)COC(=O)CCNS(=O)(=O)c2ccc(C)c(C)c2)n(-c2ccccc2)n1 13163731 NEWIVEOACZGQGR-UHFFFAOYSA-N 470.551 2.648 0 40 JFAB CCC(C)(C)n1nnnc1[C@@H](c1ccc(OC)c(OC)c1)N1CCN(C(=O)c2ccco2)CC1 13504168 IFWWXCUOEFMKHI-OAQYLSRUSA-N 468.558 2.976 0 40 JFAB O=C(NCC(=O)N(c1ccc2c(c1)OCO2)[C@H](C(=O)NC1CCCC1)c1cccnc1)c1ccco1 13507392 UVJUBNPPXOHQPH-DEOSSOPVSA-N 490.516 2.966 0 40 JFAB COCCNC(=O)[C@@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccc(OC)cc1 13508476 NSVVDUGSPSJPOY-HSZRJFAPSA-N 463.494 2.570 0 40 JFAB COCCNC(=O)[C@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1 13508513 JLGKSZUGATTXRP-QFIPXVFZSA-N 451.458 2.701 0 40 JFAB CN(C)C1(CNC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)CCCCC1 14244274 PEMRDFNAJLFTKA-UHFFFAOYSA-N 453.513 2.740 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1 14829123 ARFDXAJYSIGCLE-UHFFFAOYSA-N 463.581 2.508 0 40 JFAB CCN(CC)[C@@H]1N(C(=O)c2ccc(Br)cc2)N=C2c3ccccc3S(=O)(=O)N21 19831894 DBDMHEVRKCNEQP-LJQANCHMSA-N 463.357 2.896 0 40 JFAB COc1ccc(N2C(=O)/C(=C/NCCCN3CCOCC3)c3ccccc3C2=O)cc1OC 20815703 YGMRFBFTRQCLMX-HEHNFIMWSA-N 451.523 2.544 0 40 JFAB Cc1cccc(NS(=O)(=O)c2ccc(C)c(NS(=O)(=O)c3cc(C(=O)O)n(C)c3)c2)c1 23055711 KRCJJOCSAMTHRW-UHFFFAOYSA-N 463.537 2.942 0 40 JFAB C[C@H](NC(=O)CSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)c1ccc2c(c1)OCCO2 23262590 OPRYGYAOIJZSPW-AWEZNQCLSA-N 463.519 2.850 0 40 JFAB C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)N1CCN(c3ccc(C(F)(F)F)cn3)CC1)C2=O 23717592 LNFKOULZIPIMLS-QRQCRPRQSA-N 481.519 2.886 0 40 JFAB C[C@@H]1CCc2c(sc3nc(CN4CCOCC4)nc(NCc4ccc(S(N)(=O)=O)s4)c23)C1 23983893 XBIHSVVKRIXWMG-CYBMUJFWSA-N 493.680 2.969 0 40 JFAB Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)Nc2ccccc2C(=O)N2CCOCC2)CC1 24611594 RDXPQJYOLCLWAR-UHFFFAOYSA-N 485.606 2.648 0 40 JFAB CSCC[C@H](NC(=O)c1ccco1)C(=O)N(C)CC(=O)Nc1ccccc1Br 24819810 IKFSDQDWEGBZFN-HNNXBMFYSA-N 468.373 2.991 0 40 JFAB Cc1cc(NC(=O)CSc2nnc(COc3ccc(F)cc3)n2N)n(-c2ccccc2)n1 30340920 LIKBCSIXYNWVKR-UHFFFAOYSA-N 453.503 2.935 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)c1ccc(CN2CCOCC2)cc1 30873668 ZGRKKYYYPIQULF-UHFFFAOYSA-N 452.536 2.967 0 40 JFAB COc1ccc(OC)c([C@@H]2CCCN2CC(=O)N2CCN(CC(=O)Nc3cccc(F)c3)CC2)c1 35361681 WYKFQCZJRGGJAJ-QHCPKHFHSA-N 484.572 2.763 0 40 JFAB CCOC(=O)[C@@H]1CCCN(C(=O)c2ccc(OC)c(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)c2)C1 37209011 VAGDNHYNAJGPEG-JENIJYKNSA-N 466.600 2.777 0 40 JFAB Cc1ccc(CNC(=O)Cn2cnc3c(nnn3Cc3cccc(C(F)(F)F)c3)c2=O)cc1 40477142 IUAXVYISAGUTEM-UHFFFAOYSA-N 456.428 2.680 0 40 JFAB O=C(C[C@H](CN1CCN(Cc2cccc(Cl)c2)CC1)C(=O)O)Nc1ccc2c(c1)OCO2 72402850 OZTVQQIWFGVRIL-QGZVFWFLSA-N 459.930 2.916 0 40 JFAB COc1ccc(CCN2C(=O)N[C@@H](CCC(=O)N3CCc4cc(OC)c(OC)cc4C3)C2=O)cc1 96221464 QDZVRFFZTZCGKS-NRFANRHFSA-N 481.549 2.540 0 40 JFAB biogenic Cc1ccc(N2C(=O)[C@@H]3N=NN(Cc4nc(-c5ccc6c(c5)OCO6)no4)[C@H]3C2=O)cc1Cl 101262462 WWJKJULGRIVEIR-QZTJIDSGSA-N 466.841 2.921 0 40 JFAB C[C@H](OC(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12)C(=O)N[C@H](C)[C@@H]1C[C@H]2CC[C@H]1C2 105696653 HHXKSXUHGQENAF-MDLJMBGESA-N 477.608 2.784 0 40 JFAB C[C@@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C 118925487 RFDAIACWWDREDC-WEXAJCJGSA-N 465.631 2.565 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 222843547 WVZHENJFZSYENY-MRXNPFEDSA-N 482.002 2.586 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 223655909 YGMWPUCCCOVHES-HXUWFJFHSA-N 459.612 2.931 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 224367487 BDJHFFDJCYZIKZ-NRFANRHFSA-N 479.574 2.544 0 40 JFAB Cc1ccccc1-c1noc(CN(C)C(=O)[C@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)n1 225261523 XDKAPROBJVRUGP-INIZCTEOSA-N 458.540 2.867 0 40 JFAB C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc(OC2CCN(C)CC2)cc1 225467105 PQNFHRRNQXXBHA-QGZVFWFLSA-N 461.584 2.961 0 40 JFAB Cc1cccc(CN(C(=O)CCCN2C(=O)c3ccccc3S2(=O)=O)[C@H](C)C(=O)NC(C)C)c1 225511749 VOYGSWPFXRTBST-LJQANCHMSA-N 485.606 2.862 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O 225536720 IHMRSWHKPUXPLU-UHFFFAOYSA-N 480.539 2.684 0 40 JFAB O=C1CCCC[C@]2(CN(C(=O)c3ccnc(N4CCOCC4)c3)C[C@H]2c2ccc(F)cc2)N1 257212412 CDHJABKNEGBTPI-SQJMNOBHSA-N 452.530 2.726 0 40 JFAB CC(C)Cc1cc(C(=O)N2CC[C@H](Oc3ccc(F)cc3)[C@@H](CC(=O)N3CCN(C)CC3)C2)n(C)n1 257329704 XLCYCBQASILULO-CPJSRVTESA-N 499.631 2.832 0 40 JFAB CCN1CCN(C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)CC1 408594884 PQNKEIOWANBPHM-HXUWFJFHSA-N 480.428 2.503 0 40 JFAB CCOc1ccc(N(CC(=O)N[C@H](C)COC)S(=O)(=O)c2cc(C)ccc2OC)cc1 408620774 LWSPSCIYPONKKR-QGZVFWFLSA-N 450.557 2.749 0 40 JFAB O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2)C1)Nc1cccc(Cl)c1 408661994 WQGIIRPVINHJGV-ZDUSSCGKSA-N 450.278 2.669 0 40 JFAB COC(=O)COc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(OC)cc2)C1=O 409247910 DVTXTOWLVNPYJR-WOJGMQOQSA-N 456.476 2.922 0 40 JFAB CC(C)NC(=O)CN1c2cccnc2-n2cccc2[C@@]12CCN(C(=O)COc1ccccc1)C2 585106984 MSBCUQWVULOIQP-SANMLTNESA-N 459.550 2.724 0 40 JFAB Cc1cc(=O)oc2c(C)c(OCC(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12 2130360 NUKGJMUHRMWWLJ-LJQANCHMSA-N 450.447 2.788 0 40 JFAB biogenic CCOC(=O)CSc1nnc(CNC(=O)c2ccc(OC)cc2OC)n1-c1ccc(OC)cc1 3957594 CGXPOBWRBHCYJZ-UHFFFAOYSA-N 486.550 2.878 0 40 JFAB COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccncc3)cs2)cc1 4034786 HPTRQYGGCRNYKM-UHFFFAOYSA-N 476.580 2.741 0 40 JFAB COc1ccc(N2C(=O)[C@@H]3[C@@H](CCN3C(=O)N3CCOCC3)N(Cc3ccccc3)C2=O)cc1 4236398 UCSRPDBRBVSXIM-YADHBBJMSA-N 464.522 2.559 0 40 JFAB biogenic,in-vitro CC(C)NC(=O)C1CCC(Cn2c(=O)c3sccc3n(CC(=O)NCc3ccccc3)c2=O)CC1 8605821 ULWJXAJFYXTVAL-UHFFFAOYSA-N 496.633 2.872 0 40 JFAB CC1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCCSc2nc3ccccc3o2)CC1 9001510 NIPPGVWYWDSSOB-UHFFFAOYSA-N 454.556 2.983 0 40 JFAB C[C@H]1CN(c2ccc(Cl)cc2)c2nc3c(c(=O)n(CCN4CCCCC4)c(=O)n3C)n2C1 9156875 QPNARAVSLXGYJZ-INIZCTEOSA-N 456.978 2.824 0 40 JFAB O=C(CSc1nc2sc3c(c2c(=O)n1C[C@@H]1CCCO1)CCCC3)NC[C@@H]1CCCO1 9218571 SPHNCJWLGPWIOH-GJZGRUSLSA-N 463.625 2.903 0 40 JFAB O=C(COc1ccc(Br)cc1CO)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9442911 XPTHTAQQQPFTPH-UHFFFAOYSA-N 469.357 2.743 0 40 JFAB Cc1ccc([C@@]23CCC(=O)N2[C@H](C(=O)OCCN2C(=O)c4ccccc4C2=O)CS3)cc1 9508747 ZFKJGCJHBRROTM-CYFREDJKSA-N 450.516 2.725 0 40 JFAB COc1ccccc1N1C[C@H](C(=O)Nc2nnc(SCC(=O)N3CCCCC3)s2)CC1=O 9517919 STTLZTNGQANXEK-CQSZACIVSA-N 475.596 2.643 0 40 JFAB C[C@H]1CN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](C)CSc2nc3ccccc3o2)C[C@H](C)O1 9518770 FXCITHKKIHIOOZ-ILXRZTDVSA-N 484.582 2.607 0 40 JFAB Cc1ccc(-n2c(SCC(=O)N[C@H]3CCS(=O)(=O)C3)nnc2-c2ccccc2)cc1C 9612474 CMPZOVSUOBDTQP-SFHVURJKSA-N 456.593 2.947 0 40 JFAB COCCN(CCOC)S(=O)(=O)c1cccc(C(=O)N(C)Cc2ccc(Cl)s2)c1 9765879 XAQKHBQZFLCHQE-UHFFFAOYSA-N 461.005 2.957 0 40 JFAB CCOc1cc2c(cc1CNC(=O)[C@@H]1CCCN1C1=NS(=O)(=O)c3ccccc31)O[C@@H](C)C2 9793320 KGMPXLVNFQVPGY-KXBFYZLASA-N 469.563 2.638 0 40 JFAB Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)N[C@H](c1ccc(F)cc1)c1cccs1 10080305 WAMLUUBDSGIJBF-OAQYLSRUSA-N 456.543 2.954 0 40 JFAB COc1ccc(-n2c3c(c(=O)[nH]c2=O)[C@@](NC(=O)CCC2CCCCC2)(C(F)(F)F)C(=O)N3)cc1 12371058 VBDAGBKOHCEOLX-QFIPXVFZSA-N 494.470 2.721 0 40 JFAB O=C(COc1ccc(Cl)cc1Cl)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 12388988 RWHVQUSRDGEUQK-UHFFFAOYSA-N 487.390 2.910 0 40 JFAB C[C@@H](NC(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1)c1ccc2c(c1)OCCO2 12918386 IQGIAPGSEHUEJJ-OAHLLOKOSA-N 465.959 2.888 0 40 JFAB O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccc(F)c(Cl)c1)NC[C@H]1CCCO1 13501963 FUXCSQPTWXYUBL-CQSZACIVSA-N 468.938 2.983 0 40 JFAB CCOc1ccccc1[C@@H](C(=O)NCc1ccco1)N(CCOC)C(=O)Cn1nnc2ccccc21 13502451 YGLJMGKBMVHUSR-VWLOTQADSA-N 491.548 2.956 0 40 JFAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCCn3ccnc3)cc2)cc1OC 13945109 LZMAFTYLBREWIY-UHFFFAOYSA-N 458.540 2.546 0 40 JFAB COc1ccc(C(=O)N2CCN(Cc3nc4ccccc4s3)CC2)cc1S(=O)(=O)NC1CC1 14114721 SWERFNPJKXKYLR-UHFFFAOYSA-N 486.619 2.704 0 40 JFAB O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)NCC(=O)Nc1ccc(F)c(F)c1 14198830 KRVDYJAOPBLRKS-UHFFFAOYSA-N 478.455 2.515 0 40 JFAB CN(C[C@@H]1COc2ccccc2O1)C(=O)CSc1nnc(N2CCOCC2)n1Cc1ccccc1 14244643 QSHZBLGLRRCRPO-HXUWFJFHSA-N 495.605 2.554 0 40 JFAB CCS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCCCC1)c1ccc2c(c1)OCO2 14398292 CGGBIBXDDZSVEY-UHFFFAOYSA-N 473.551 2.836 0 40 JFAB CSCC[C@H](NC(=O)C1CCC(CNC(=O)[C@H]2CCCN2C(=O)OC(C)(C)C)CC1)C(=O)O 15959793 ZJQLADLUZMVDDA-ZGUYJTEBSA-N 485.647 2.631 0 40 JFAB biogenic Cn1c(=S)n(CN2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)c2ccccc21 19077798 TVIFZFASEWBCIB-UHFFFAOYSA-N 460.610 2.678 0 40 JFAB Cc1ccc(NC(=O)CN2CCN(Cn3nnn(-c4ccc(Cl)cc4)c3=S)CC2)cc1 20635197 SYOWKSDWEUOPSF-UHFFFAOYSA-N 457.991 2.974 0 40 JFAB COc1ccc(-c2cn(-c3ccccc3)nc2C(=O)O[C@H](C)C(=O)N2CCNC2=O)cc1OC 21829680 MXAIDOPRHUFFEM-OAHLLOKOSA-N 464.478 2.654 0 40 JFAB O=C1NC(Cc2ccccc2)(Cc2ccccc2)C(=O)N1CN1CCN(Cc2ccncc2)CC1 22135205 KDUWCDBQJCKVAK-UHFFFAOYSA-N 469.589 2.933 0 40 JFAB CCN(CC)CCn1c(NC(=O)CN2C(=O)N[C@@]3(CCCC[C@H]3C)C2=O)nc2ccccc21 22284915 HSONEKMGGHHQLY-MZNJEOGPSA-N 454.575 2.817 0 40 JFAB COc1ccccc1[C@@H](CNC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCCC1 22679551 VSTZHCQYFLJGQQ-WIYYLYMNSA-N 465.550 2.773 0 40 JFAB CN1CCN(CCCNC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccccc3)cc2)CC1 22933750 HVWPBHHJAGHWEF-RUZDIDTESA-N 452.624 2.828 0 40 JFAB C[C@]1(C(=O)N2CCN(Cc3nc(=O)c4c5c(sc4[nH]3)CCCC5)CC2)Cc2ccccc2C(=O)O1 23116670 XIYSWNBISOBBGK-AREMUKBSSA-N 492.601 2.679 0 40 JFAB CNc1nn(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c(N)c1-c1nc(-c2ccccc2)no1 23125687 ZIAHFZMMZLEVGA-UHFFFAOYSA-N 476.516 2.712 0 40 JFAB CN(CC(=O)N1CCN(Cc2ccccc2)CC1)C(=O)C1CCN(C(=O)Nc2ccccc2)CC1 23762954 SAYTXDCQDOOOER-UHFFFAOYSA-N 477.609 2.733 0 40 JFAB COc1cc(OC)cc([C@@H](NC(=O)[C@@H]2CC(=O)N(c3ccccc3F)C2)c2nccn2C)c1 29130831 ZABUGCUMXRFYLA-OPAMFIHVSA-N 452.486 2.835 0 40 JFAB COc1ccc(CCNC(=O)C(=O)NC[C@H](c2ccco2)N2CCN(c3ccccc3)CC2)cc1 56945280 ILZCAALSYBLKKS-XMMPIXPASA-N 476.577 2.627 0 40 JFAB CCOC(=O)[C@H]1Oc2c(c(=O)oc3ccccc23)[C@H]1c1cc2cc3c(cc2[nH]c1=O)OCCO3 79192705 SZUAFASRALVCNN-KNQAVFIVSA-N 461.426 2.862 0 40 JFAB biogenic CC(=O)N1CCCC[C@H]1[C@H](NC(=O)C(=O)Nc1ccc(Cl)cc1)c1nc(C)c(CCO)s1 84671567 HHYDUSZCMDBBAV-HKUYNNGSSA-N 479.002 2.837 0 40 JFAB COC(=O)c1ccc(CNC(=O)[C@@H](C)N2CCN(Cc3nc(-c4ccc(C)cc4)no3)CC2)cc1 96941323 GQYJNHXGUJMWKQ-LJQANCHMSA-N 477.565 2.654 0 40 JFAB CCOC(=O)Cn1/c(=N/C(=O)c2ccc3c(c2)CCCC3)sc2cc(S(N)(=O)=O)ccc21 100877611 XWBDQXFNDXYMAN-GYHWCHFESA-N 473.576 2.533 0 40 JFAB CCOC(=O)Cn1/c(=N/C(=O)c2ccc(OC)c(OC)c2)sc2cc(NC(C)=O)ccc21 100877739 IZVIFQIZHKCDIN-GYHWCHFESA-N 457.508 2.983 0 40 JFAB CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O 222413419 IDSCXOFMKHKZHS-INIZCTEOSA-N 496.427 2.687 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NCC)cc1 222714238 ZUUAEDSMMVZDKJ-LJQANCHMSA-N 459.612 2.861 0 40 JFAB COCc1cccc(NC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)c1 223774135 IFPMXLSFYZIAOU-UHFFFAOYSA-N 474.320 2.842 0 40 JFAB COC(=O)c1cc(NC(=O)CCCN(c2ccccc2C)S(C)(=O)=O)cc(C(=O)OC)c1 225250868 XKSBCYHWEAOBBP-UHFFFAOYSA-N 462.524 2.753 0 40 JFAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 261027954 WRKXXPLULOZZKH-ROUUACIJSA-N 493.601 2.932 0 40 JFAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(c3ccccc3F)CC2)cc1Cl 408623775 PRUFRDZTGSFKGP-HNNXBMFYSA-N 469.966 2.893 0 40 JFAB O=C(COC(=O)CN1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)Nc1ccc(Br)cc1Cl 408652797 CXVHTBULXFGRCD-CVSRONHPSA-N 469.719 2.615 0 40 JFAB CC(=O)N1CCN(Cc2cccc(OCCCn3cccn3)c2)C[C@](O)(COc2ccc(F)cc2)C1 585279018 BUELQIYWUXHMRS-HHHXNRCGSA-N 496.583 2.966 0 40 JFAB CN1CCC(C(=O)N2CCCCC3(CO)CCN(CC3)C(=O)c3ccccc3OCC2)CC1 643579137 UQBFZOUSXCRDCB-UHFFFAOYSA-N 457.615 2.634 0 40 JFAB CC(=O)N1CCN(Cc2cccc(OCCn3ccnc3)c2)C[C@@](O)(COc2ccc(F)cc2)C1 2037940782 NPAJBNMNUHUGSY-SANMLTNESA-N 482.556 2.575 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC(C)=O)c(=O)n2[C@H]1c1cccs1 631563 QPUPZALDMBUKGX-SQWSFHKJSA-N 468.556 2.785 0 40 JFAB Cc1ccc(-c2nnn(CC(=O)Nc3ccc(S(=O)(=O)N4CCCC[C@@H]4C)cc3)n2)cc1 882689 FOGJDWZOKAXWLZ-KRWDZBQOSA-N 454.556 2.850 0 40 JFAB O=C(CN1C(=O)c2ccccc2S1(=O)=O)N[C@H](Nc1ccccc1)C(Cl)(Cl)Cl 956018 WHKVMYRNISIVOO-INIZCTEOSA-N 462.742 2.756 0 40 JFAB O=C(Nc1ccccc1)O[C@@H]1CO[C@@H]2[C@@H](NS(=O)(=O)c3ccc4ccccc4c3)CO[C@H]12 4222823 FQJDELUCLUMYSZ-DXBBTUNJSA-N 454.504 2.902 0 40 JFAB biogenic,in-vitro CN(C)c1ccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@@H](NC(=O)c5cccs5)CO[C@H]34)n2)cc1 5397829 KKZKULGYMKMMEB-FMWKFLBASA-N 451.552 2.648 0 40 JFAB biogenic,in-vitro CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cncn4)cc3)CC2)cc1 8753964 NOEIOKWVLLYDMY-GOSISDBHSA-N 453.568 2.928 0 40 JFAB CCOc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(CCN3CCCCC3)c(=O)n2C)cc1 8778517 ICOWRGKTWCVBEL-GOSISDBHSA-N 466.586 2.569 0 40 JFAB COCCCn1c(S[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)nc2ccccc2c1=O 8882309 JTLFPYUZJXKQKR-OAHLLOKOSA-N 455.536 2.959 0 40 JFAB COc1ccc([C@@H](CNC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)N2CCCCC2)cc1 9056597 SDVHNQHHZODNSR-XMMPIXPASA-N 487.622 2.673 0 40 JFAB CCn1c(SCC(=O)Nc2ccccc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9093124 XTQWWKIJXGQYGG-UHFFFAOYSA-N 460.581 2.808 0 40 JFAB O=C(COC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccc2c(c1)OCCO2 9127483 SXFNDNZRDGHOGP-UHFFFAOYSA-N 479.938 2.938 0 40 JFAB CC(=O)Nc1ccc(NC(=O)CSc2nnc(Cn3c(=O)sc4ccccc43)n2C)cc1 9413184 SHUOXIXYNVFONM-UHFFFAOYSA-N 468.564 2.929 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)c1cccc(S(=O)(=O)N(C)C)c1 9507790 QJQLEAAFUWXHPF-UHFFFAOYSA-N 495.623 2.763 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)[C@H]2CC(=O)N(CCc3ccccc3)C2)c1 9544807 OQSNAQVZPYBVER-IBGZPJMESA-N 473.595 2.755 0 40 JFAB CCc1sc(C(=O)N2CCN(S(=O)(=O)c3sc(C(=O)O)c(C)c3C(=O)O)CC2)cc1C 9550303 ZEUJQSYIJNEJAW-UHFFFAOYSA-N 486.593 2.532 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccc(NC(C)=O)cc2)c1 9613564 VCWNAPLUMADJAG-UHFFFAOYSA-N 474.583 2.764 0 40 JFAB O=C(NCc1ccc2c(c1)OCO2)C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2 9739561 MTOHZLMBXUFFCY-UHFFFAOYSA-N 499.570 2.873 0 40 JFAB CCOC(=O)C1CCN(C(=O)[C@@H](C(=O)c2ccc(Br)cc2)n2ccccc2=O)CC1 9805376 KKDDAMCHKFBXQW-LJQANCHMSA-N 475.339 2.837 0 40 JFAB CCC(=O)N(c1nnc(SCC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)s1)C1CC1 9831873 MCONAQYBITYFJP-MRXNPFEDSA-N 480.637 2.756 0 40 JFAB CCN(C(=O)[C@@H](C)Sc1cc(C(=O)NC2CC2)c2ccccc2n1)[C@H]1CCS(=O)(=O)C1 10516479 ANNZFHIONBLPMR-ZBFHGGJFSA-N 461.609 2.643 0 40 JFAB CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)NCc2ccc3c(c2)n(C)c(=O)n3C)cc1 12428053 NDCNYCOCCUHLKR-UHFFFAOYSA-N 470.595 2.760 0 40 JFAB O=C(CN1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1)Nc1ccc(N2CCCC2)cc1 12555075 PFONZTUMDRAZAO-UHFFFAOYSA-N 463.003 2.885 0 40 JFAB CCOC(=O)C1=C(CN(C)Cc2ccccc2N2CCOCC2)NC(=O)N[C@@H]1c1ccc(OC)cc1 12557918 GXLYXDKPVUQXGE-RUZDIDTESA-N 494.592 2.835 0 40 JFAB CCCCN1C(=O)c2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)cc2C1=O 12605488 HPZJMCWKWAGNCJ-UHFFFAOYSA-N 479.518 2.926 0 40 JFAB C[C@H](Sc1nc2sc3c(c2c(=O)n1C[C@H]1CCCO1)CCC3)C(=O)NC[C@@H]1CCCO1 12689067 OTGKLRRECBVCSH-SOUVJXGZSA-N 463.625 2.902 0 40 JFAB Cc1cc(Br)ccc1NC(=O)CNC(=O)CCCN1C(=O)c2ccccc2C1=O 12857140 NQXUSBXFAHFMLF-UHFFFAOYSA-N 458.312 2.889 0 40 JFAB CC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)N2CCN(CC(=O)N3CCCCC3)CC2)cs1 12907335 ZWZFQLNRZHQJMV-ZHACJKMWSA-N 481.622 2.998 0 40 JFAB COC[C@@H](C)n1c(SCC(=O)Nc2oc(C)c3c(C)n[nH]c(=O)c23)nc2ccccc2c1=O 12930606 IPZVMADQDXZZML-LLVKDONJSA-N 469.523 2.781 0 40 JFAB COc1ccccc1C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)Nc1ccc2c(c1)OC1(CCCC1)O2 12946080 RTISEYPVGLEJKO-SFHVURJKSA-N 488.562 2.909 0 40 JFAB Cn1c(-c2ccccc2)nn(CN2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)c1=S 13071864 CPKGKCQXJUKFBV-UHFFFAOYSA-N 465.551 2.860 0 40 JFAB C[C@@H]1CCc2c(sc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCOCC4)c3)c2C(N)=O)C1 13072623 VNMWAHWBYVIBCR-GFCCVEGCSA-N 498.026 2.898 0 40 JFAB Cc1ccc(NC(=O)CSc2nc(-c3ccccc3F)n[nH]2)cc1S(=O)(=O)N1CCOCC1 13134232 MYSPNCWCPSKWIW-UHFFFAOYSA-N 491.570 2.671 0 40 JFAB CC[C@@H](C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1ccc(OC)cc1 13151033 XQELXUWLQACHHO-QFIPXVFZSA-N 485.562 2.695 0 40 JFAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc4cccnc4[nH]3)cc2)nc(C)n1 13639181 DHDLQLXTEMTGAG-UHFFFAOYSA-N 469.552 2.896 0 40 JFAB COc1ccc(NC(C)=O)cc1NC(=O)COc1ccc(CCO)cc1-n1nc2ccccc2n1 14368567 GBDVXQOFPYUDEH-UHFFFAOYSA-N 475.505 2.940 0 40 JFAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccccc3OC)CC2)N[C@H]1c1ccc(Cl)cc1 18077717 MSXBMLBAEGWVNG-RTWAWAEBSA-N 470.957 2.877 0 40 JFAB COc1ccc(S(=O)(=O)N(C)CC(=O)N[C@@H](C)c2ccc(OC)c(OC)c2)cc1Cl 20013950 OSJJZJZZZRERMX-ZDUSSCGKSA-N 456.948 2.864 0 40 JFAB COC(=O)c1cc2cc(NC(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc2s1 20020641 KPBDWTQJCNBOGB-UHFFFAOYSA-N 490.559 2.726 0 40 JFAB O=C(NC[C@@H]1CCCO1)c1ccc(NC(=O)c2nc(-n3cnnc3)ccc2Br)cc1 21721288 XRLCSDJGAHNEMH-HNNXBMFYSA-N 471.315 2.586 0 40 JFAB Cc1ccc(-n2nnnc2/C=C/N2CCN(/C=C/c3nnnn3-c3ccc(C)cc3)CC2)cc1 22942928 NKEJIEAVQMFRIG-PHEQNACWSA-N 454.542 2.514 0 40 JFAB COCCNC(=O)CSc1nnc(N2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)s1 23141915 VSSIPISBOVGVQE-UHFFFAOYSA-N 490.438 2.662 0 40 JFAB Cc1ccc(CNC(=O)[C@H](NS(=O)(=O)c2ccc3c(c2)OCCCO3)C(C)C)cc1F 24284518 XSNQQLQGSXHGCN-OAQYLSRUSA-N 450.532 2.915 0 40 JFAB O=C(Nc1nc(-c2ccc(Cl)s2)cs1)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 29146786 QCWNBAKVXGJHEQ-VIFPVBQESA-N 458.974 2.629 0 40 JFAB O=C(CSc1nc2ccccc2n1-c1ccccc1)N1CCN(CC(=O)N2CCCC2)CC1 35380045 TWIGRMONAZPYAD-UHFFFAOYSA-N 463.607 2.884 0 40 JFAB Cc1cc(Br)ccc1NC(=O)CN1CCN(S(=O)(=O)c2ccccc2F)CC1 35392864 DSOZRRLIHXXIQO-UHFFFAOYSA-N 470.364 2.842 0 40 JFAB COc1cccc(NC(=O)c2cn(C)nc2S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)c1 67338104 LMUZWTQTJGUIHK-UHFFFAOYSA-N 483.594 2.809 0 40 JFAB Cc1ccc(F)cc1NC(=O)CN1N=C(c2nc(-c3ccc4c(c3)OCO4)no2)CCC1=O 71328440 CMSYWPBNMGHWLO-UHFFFAOYSA-N 451.414 2.878 0 40 JFAB O=C(CSCc1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 89787939 XYONZDWIKRKBEN-UHFFFAOYSA-N 483.011 2.878 0 40 JFAB O=C(C[C@H]1N=C(O)N(CCc2ccccc2)C1=O)NC1CCN(Cc2ccc(F)cc2)CC1 95474947 LCUIXFVQXVMBSK-JOCHJYFZSA-N 452.530 2.664 0 40 JFAB CC(C)C[C@@H](C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 102891525 PMKLVQXYRMQLLJ-HBMCJLEFSA-N 495.576 2.958 0 40 JFAB CC(C)CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 224495472 ISDAZMVPNSXOSL-LJQANCHMSA-N 477.602 2.824 0 40 JFAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 225083199 NWTQVYSYMWVBOT-HXUWFJFHSA-N 463.575 2.925 0 40 JFAB COC(=O)c1cc(NS(=O)(=O)c2ccc(OC)c(N3C(=O)CCC3=O)c2)ccc1Cl 225437120 WOTZUBQQRABJNS-UHFFFAOYSA-N 452.872 2.589 0 40 JFAB CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 225450018 QQGXRQNTKHTYSU-WOJBJXKFSA-N 499.633 2.986 0 40 JFAB COc1ccc(OC)c([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCN(C)CC3)c2)c1 225533354 XCYRTOMMLXDZSZ-OAHLLOKOSA-N 482.002 2.784 0 40 JFAB CC1CCN(c2cc(N3CCOCC3)nc(NC(=S)NCc3ccc4c(c3)OCCO4)n2)CC1 226014617 OKEZLDZAVXAMBM-UHFFFAOYSA-N 484.626 2.807 0 40 JFAB CN1CCN(c2cc3[nH]c(O)nc3cc2NC(=O)c2ccccc2I)CC1 408535711 ZUPUUBXHDTZLEU-UHFFFAOYSA-N 477.306 2.877 0 40 JFAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1C 408587065 BEJMXTGCSABKOM-KRWDZBQOSA-N 466.003 2.981 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1ccc(O[C@H](C)C(=O)NCC(C)C)cc1 408608525 RGPCFBZBHLSOBG-OAHLLOKOSA-N 494.566 2.831 0 40 JFAB CCOc1ccccc1N(CC(=O)NCCCN1CCOCC1)S(=O)(=O)c1ccc(Cl)cc1 408626988 YTOKFQITSDDBEO-UHFFFAOYSA-N 496.029 2.773 0 40 JFAB Cc1c(Br)ccc(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1C 408668112 UUVVWZWNBMDLOR-JCNUMZABSA-N 477.355 2.967 0 40 JFAB C[C@@H](CNC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)N1CCc2sccc2C1 520643821 YUOMUVFMGNHEAC-AWEZNQCLSA-N 493.559 2.984 0 40 JFAB Cc1cnc(Nc2cccc(C3CCN(C(=O)[C@@H]4[C@@H](C(=O)NCCO)[C@H]5C=C[C@H]4C5)CC3)n2)s1 585262551 FBXSMNMQLXORFC-GPHNJDIKSA-N 481.622 2.843 0 40 JFAB Cc1cccc(OC[C@@]2(O)CN(Cc3cccc(OCCn4cc(C)cn4)c3)CC[C@@H]2O)c1 585281093 DWFUJFHDAXADMQ-UIOOFZCWSA-N 451.567 2.956 0 40 JFAB CCCNC(=O)c1ccccc1N1CCN(CCCCN2C(=O)[C@@H]3CCCCN3C2=O)CC1 2183610 MAPLINZMAAZKRZ-QFIPXVFZSA-N 455.603 2.545 0 40 JFAB COCCn1c(N)c(N(Cc2ccccc2)C(=O)Cc2c(Cl)cccc2Cl)c(=O)[nH]c1=O 2652232 OFTBGYLDMUEYEE-UHFFFAOYSA-N 477.348 2.848 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(C)=O)cc1 3352742 BQTDFQLCMWZJQU-QFIPXVFZSA-N 456.568 2.884 0 40 JFAB CCOC(=O)N1CCN(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)CC1 4195211 LSHWVMZDBOZNKV-UHFFFAOYSA-N 452.536 2.779 0 40 JFAB Cc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@H](C(=O)NC(C)(C)C)c3ccncc3)n2)o1 6281211 PEEFIQNMNADHIJ-NRFANRHFSA-N 477.525 2.914 0 40 JFAB NC(=O)c1nsc(C(=O)N(c2ccccc2)[C@H](C(=O)NC2CCCC2)c2ccncc2)c1N 6446460 YSWAZXXBQJHSMR-IBGZPJMESA-N 464.551 2.666 0 40 JFAB C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)C2CCN(C(=O)/C=C/c3ccccc3)CC2)C1=O 8735935 NJEATLLSVZACGJ-DBQZHCBRSA-N 474.561 2.913 0 40 JFAB O=C1CN(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)c2ccccc2N1 8824768 DUJVDNSTNYZDRJ-UHFFFAOYSA-N 469.453 2.625 0 40 JFAB CCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2sc3c(c2C(=O)NC[C@@H]2CCCO2)CCC3)n1 8867349 BOCKXWZCJHPADQ-NSHDSACASA-N 499.014 2.635 0 40 JFAB O=C(CSC1=NN/C(=C2\C=Nc3ccccc32)O1)NC[C@@H]1CN(Cc2ccccc2)CCO1 9173576 MMHKBAUENMPZCH-HBWVRPOVSA-N 463.563 2.712 0 40 JFAB COc1ccc(OC)c(N2C[C@H](C(=O)Nc3ccccc3C(=O)NC[C@@H]3CCCO3)CC2=O)c1 9197174 BLOQLMONFOTKDG-AEFFLSMTSA-N 467.522 2.604 0 40 JFAB CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1nnnn1C1CC1 9257186 JXHVCVQQQZPWOX-UHFFFAOYSA-N 480.616 2.701 0 40 JFAB CCCCCN1C(=O)NC(=O)[C@@]2(Cc3c(nc4c(C)cccn4c3=O)N3CCc4ccccc4[C@@H]32)C1=O 9447442 YIEULUCQDNTJBS-PIKZIKFNSA-N 499.571 2.918 0 40 JFAB Cc1ccc(Cn2c(N3CCN(Cc4cc(C)ccc4C)CC3)nc3c2c(=O)[nH]c(=O)n3C)cc1 9714255 QRPOSHHBHGRCMZ-UHFFFAOYSA-N 472.593 2.719 0 40 JFAB O=C(NCCc1ccc2c(c1)OCCO2)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl 9738702 GNTRCHUPYQKRAX-UHFFFAOYSA-N 450.944 2.868 0 40 JFAB CCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OS(=O)(=O)c1ccc(F)cc1 9761665 RNEATZLTGOVSBY-UHFFFAOYSA-N 452.847 2.969 0 40 JFAB CCC(=O)Nc1ccc(C(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCCCO4)C2=O)cc1 9871810 AUYCMZILVDHBQC-XMMPIXPASA-N 451.479 2.846 0 40 JFAB CN(C)[C@@H](CNC(=O)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1)c1cccc(F)c1 13020397 BXGQFGDEBCLHSQ-FQEVSTJZSA-N 469.529 2.924 0 40 JFAB COc1cccc(-c2nn(CN3CCN(S(=O)(=O)c4cccc(F)c4)CC3)c(=S)n2C)c1 13069274 IDQQFRKAGKLRIS-UHFFFAOYSA-N 477.587 2.730 0 40 JFAB CC(=O)N(c1ccccc1)c1nc(CN2CCN(S(=O)(=O)c3c(C)noc3C)CC2)cs1 13128188 NIOOKKQRHJKXGJ-UHFFFAOYSA-N 475.596 2.939 0 40 JFAB Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NCc2ccc(F)cc2)C[C@@H]2CCCO2)c1 13503690 HKTGRXSUDITNJX-FQEVSTJZSA-N 456.518 2.572 0 40 JFAB CC(=O)Oc1ccc2c(C)c(CC(=O)NCCc3ccccc3F)c(=O)oc2c1OC(C)=O 13624632 OAGUJLLXPDECER-UHFFFAOYSA-N 455.438 2.993 0 40 JFAB COC(=O)C1CCN(C(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)CC1 13675156 NLHLEPXSFOROFS-UHFFFAOYSA-N 450.944 2.947 0 40 JFAB Cc1ccccc1-c1nc(S(=O)(=O)c2ccc3c(c2)OCCO3)c(NCCN2CCOCC2)o1 13723869 ATJHZKIJPFXCKW-UHFFFAOYSA-N 485.562 2.998 0 40 JFAB COc1cc2c(cc1OC)CN1C(=O)N(CCCCCC(=O)NCc3ccncc3)C(=O)[C@@H]1C2 13735705 SCOCKYDGIDZFLY-FQEVSTJZSA-N 466.538 2.665 0 40 JFAB CC1=C(C(=O)Nc2ccccc2C)[C@H](c2ccc(C)o2)n2c(s/c(=C/c3cnn(C)c3)c2=O)=N1 13959714 GQJNWBHFPAPUFO-WYWXSHKMSA-N 473.558 2.817 0 40 JFAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 14248500 MRTFJIDQXTWWAC-JOCHJYFZSA-N 457.527 2.623 0 40 JFAB O=C([C@@H]1CN(C(=O)c2ccccc2I)c2ccccc2O1)N1CCOCC1 16964639 ROIJDDKEWRMRNQ-SFHVURJKSA-N 478.286 2.558 0 40 JFAB CCOc1ccc(S(=O)(=O)N2C[C@@H](C)N(S(=O)(=O)c3ccc(OCC)cc3)C[C@@H]2C)cc1 20176931 QFPSSRLWMYUXND-HDICACEKSA-N 482.624 2.956 0 40 JFAB C[C@@H](C(=O)Nc1ccccc1Sc1ccccc1)N1CCN(CC(=O)N2CCOCC2)CC1 22796928 ACIQLIPWKDXLGI-FQEVSTJZSA-N 468.623 2.641 0 40 JFAB COC(=O)C1CCN([C@H](c2cc(OC)c(OC)c(OC)c2)c2sc3nc(C)nn3c2O)CC1 23157975 UJLJXZUPIYSLTG-QGZVFWFLSA-N 476.555 2.805 0 40 JFAB CN(C(=O)Cn1cc(I)c(=O)c(I)c1)c1ccccc1 24043694 PJDGOOKNRCQABS-UHFFFAOYSA-N 494.070 2.721 0 40 JFAB O=C(Nc1ccc(I)cc1)c1ccc(CS(=O)(=O)N2CCOCC2)cc1 30755064 HXRUXOSDTSMPJD-UHFFFAOYSA-N 486.331 2.706 0 40 JFAB CC[C@H](c1nnc(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)o1)N(C)C 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COc1ccc([C@@H]2Cn3nnc(C(=O)N4CCN(C(=O)c5ccc(C)s5)CC4)c3CO2)cc1 97161462 WYEBYSUTFYBFDJ-IBGZPJMESA-N 467.551 2.526 0 40 JFAB CC1(C)[C@]2(C)CC[C@]1(C(=O)NCCCCCNC(=O)[C@@]13CC[C@](C)(C(=O)O1)C3(C)C)OC2=O 100277708 SEFPLPMHIMRHQU-ZGFBMJKBSA-N 462.587 2.633 0 40 JFAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)N(C)Cc3ccccc3F)C2)c1 222566960 CFGVVFBFDMCWDI-QGZVFWFLSA-N 450.532 2.902 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O 222629500 GRTCJWYDDLTJAI-OAHLLOKOSA-N 485.528 2.813 0 40 JFAB COc1cc(C)c(S(=O)(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1C(C)C 223054023 MKGSVYQNGKCXPB-UHFFFAOYSA-N 452.598 2.822 0 40 JFAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 223428770 RXDJDZQKFNMFHM-IBGZPJMESA-N 489.569 2.692 0 40 JFAB Cc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O 224085751 LKNSSLXINKLEJT-FQEVSTJZSA-N 459.612 2.951 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 224643389 SMFHTSWUXLMACM-LJQANCHMSA-N 459.612 2.959 0 40 JFAB CS(=O)(=O)N(CC(=O)NCc1cccc(CN2CCOCC2)c1)c1cccc(C(F)(F)F)c1 224714772 OHUANDKETHSTRN-UHFFFAOYSA-N 485.528 2.620 0 40 JFAB CCOc1ccccc1N(CCCC(=O)NCc1cccc(CN2CCOCC2)c1)S(C)(=O)=O 224748558 ATKWZCNPCXIZCQ-UHFFFAOYSA-N 489.638 2.780 0 40 JFAB COc1ccc(OC)c([C@H](C)NC(=O)[C@@H](C)N(c2ccc(OC)c(OC)c2)S(C)(=O)=O)c1 225004150 GOBFAXVJPWYXJQ-LSDHHAIUSA-N 466.556 2.753 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)sc(=O)n4C(C)C)CC2)cc1 225710202 YEXNSFBGDVMWOR-UHFFFAOYSA-N 495.648 2.648 0 40 JFAB CCOC(=O)COc1ccc(NC(=O)C(C)(C)NS(=O)(=O)Cc2ccc(F)cc2)cc1 225923038 ICKNBHQUWYFACQ-UHFFFAOYSA-N 452.504 2.604 0 40 JFAB COc1cccc(CN2CCN3C(=O)c4ccccc4OCC[C@@H]4CC=C[C@@H](CNC(=O)[C@@H]3C2)O4)c1 253405566 SPZGOAPJIAYFNX-RSEQLOHWSA-N 491.588 2.634 0 40 JFAB CN1CCN(CC(=O)Nc2ccc3c(c2)oc(=O)n3C)C[C@@H](Cc2cccc3cccnc23)C1 257200162 ACFRVLLTFOKXCP-SFHVURJKSA-N 459.550 2.725 0 40 JFAB Cc1c(C)n(C[C@@H](O)CN(C)Cc2ccc(OCC(=O)N3CCOCC3)cc2)c2ccccc12 257245728 IQVZYMIVIXHWHQ-QHCPKHFHSA-N 465.594 2.989 0 40 JFAB Cc1cc(Nc2cc([C@H]3CN(C(=O)C(C)(C)NC(=O)OC(C)(C)C)CCO3)nc(C)n2)[nH]n1 257292294 QKVRUHRVSGDMOD-MRXNPFEDSA-N 459.551 2.763 0 40 JFAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(C)(=O)=O 261097111 VGXQEEBKRICHHK-MSOLQXFVSA-N 463.575 2.924 0 40 JFAB CCOCCCNC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1cc(C)ccc1OC 408597814 YLUNOQXJCZSDIY-UHFFFAOYSA-N 450.557 2.750 0 40 JFAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1)c1ccc(F)c(Cl)c1 408628118 UMBGNLDKSCOPBB-OAHLLOKOSA-N 483.949 2.793 0 40 JFAB COCCCNC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1Cl 408635957 KJUZVIFPEWLXMI-UHFFFAOYSA-N 452.960 2.619 0 40 JFAB O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1ccc(F)cc1 408659333 JHSOOQICULWLAX-QXUYJFJKSA-N 462.477 2.726 0 40 JFAB CC(C)[C@H](C(=O)OCC(=O)Nc1ccc(Br)cc1)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408662852 PSAWSIVAPQLBFS-RJYYBVGHSA-N 477.355 2.987 0 40 JFAB CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccc4c(c3)OCO4)c2=O)=N[C@H]1c1ccc(OC)cc1 408730352 FVBZMKFFFJDRNA-AFHVAHMMSA-N 478.526 2.645 0 40 JFAB O=C(NCCS(=O)(=O)N1CCN(c2ccccn2)CC1)N(Cc1ccccc1)CC1CCC1 517771387 PSKXKMZHJAAYMK-UHFFFAOYSA-N 471.627 2.545 0 40 JFAB Cc1nccc(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@H](C(C)C)NC(=O)C2)n1 643557048 UTIUNTSDMBYNDH-HXUWFJFHSA-N 487.988 2.624 0 40 JFAB C[C@@H]1CCc2c(sc3nnn(CCn4nnc5sc6c(c5c4=O)CC[C@@H](C)C6)c(=O)c23)C1 1784965 IRRRDEUVLLRPON-VXGBXAGGSA-N 468.608 2.969 0 40 JFAB COc1ccc(CC(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)c3ccccn3)C2)cc1 4259032 KZJSPUIECWFNSD-RBUKOAKNSA-N 458.518 2.693 0 40 JFAB biogenic,in-vitro O=C1CCC(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Oc2ccccc2)=NN1 8965764 QUPYLJMYEJLPRZ-UHFFFAOYSA-N 456.524 2.858 0 40 JFAB CCn1cc(C(=O)N[C@@H](C)C(=O)NCCc2c[nH]c3ccc(F)cc23)c(=O)c2cc3c(cc21)OCO3 9340511 RZGNEQQQZKPSIY-AWEZNQCLSA-N 492.507 2.848 0 40 JFAB CCOc1ccc(-n2nnc3c(=O)n(CC(=O)Nc4ccc(OC(F)(F)F)cc4)cnc32)cc1 9412845 SDAWMOMCQRDPSA-UHFFFAOYSA-N 474.399 2.913 0 40 JFAB COc1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCCC3)c3ccccc23)cc1 9519635 TXILFBNWBYAUQW-UHFFFAOYSA-N 455.536 2.685 0 40 JFAB Cc1cc(C(=O)CSc2nnnn2Cc2cccs2)c(C)n1[C@@H]1CCS(=O)(=O)C1 9608437 UFLXOZYPUDFYCA-CQSZACIVSA-N 451.599 2.536 0 40 JFAB Cn1c(=O)c(=O)n(C)c2cc(N3CCCCC3)c(NS(=O)(=O)c3ccc(F)c(Cl)c3)cc21 9686030 CTJKHJHRZLKIDE-UHFFFAOYSA-N 480.949 2.821 0 40 JFAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(C/C=C\c3ccccc3)CC1)n2Cc1cccc(Cl)c1 9714414 YKEGPFHSIPRZMH-POHAHGRESA-N 490.995 2.960 0 40 JFAB Cc1noc(C)c1C(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 9723123 NJCVLBZHHRYOTB-UHFFFAOYSA-N 454.458 2.741 0 40 JFAB NC(=O)C1CCN(C(=O)CSc2nc(O)cc(CSc3ccc(Cl)cc3)n2)CC1 10075497 UVYKFYJCLIYDMN-UHFFFAOYSA-N 452.989 2.944 0 40 JFAB CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)N2CCC(C(=O)Nc3ccccc3O)CC2)cc1 12760013 KILGQNQSYZDVKE-QGZVFWFLSA-N 488.610 2.757 0 40 JFAB CCn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)nnc1C1CC1 12787290 WUKICXLTMNFTCF-UHFFFAOYSA-N 488.010 2.593 0 40 JFAB O=C(NC1CCN(C(=O)Nc2ccccc2)CC1)c1cccc(S(=O)(=O)N2CCCC2)c1 12803252 CTROIZHLANKSCM-UHFFFAOYSA-N 456.568 2.897 0 40 JFAB COc1ccc([C@@H](C(=O)NCc2ccc3c(c2)OCO3)N(C(=O)c2csnn2)C2CC2)cc1 12872996 GSTVDYGYTGOBBZ-NRFANRHFSA-N 466.519 2.938 0 40 JFAB CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)O[C@H](C(=O)N1CCOCC1)c1ccccc1 12909798 RNBUFEMYFAXXIK-SFTDATJTSA-N 494.997 2.786 0 40 JFAB COCCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC1CCCC1)c1cccc(OC)c1 13029664 CUSQLZGSZPYACN-XMMPIXPASA-N 465.554 2.715 0 40 JFAB O=C(CN1CCN(c2ccccn2)CC1)NCCN1C(=O)S/C(=C\c2ccccc2Cl)C1=O 13040578 IDZFWPRARYBLLW-CYVLTUHYSA-N 485.997 2.710 0 40 JFAB CCCCN(C(=O)CSCC(=O)Nc1ccc(C)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 14720214 PMPCRLWZNMFIMT-UHFFFAOYSA-N 475.615 2.588 0 40 JFAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)C2CCN(S(C)(=O)=O)CC2)cc1 14807525 QKIDZPQRHMHHIT-HSZRJFAPSA-N 499.589 2.588 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccccc3CN3CCOCC3)CC2)cc1 15135271 HFLIHOBCMBJYET-UHFFFAOYSA-N 471.623 2.544 0 40 JFAB CCOc1ccc(-n2nnc3c(N4CCN(S(=O)(=O)c5ccc(C)c(C)c5)CC4)ncnc32)cc1 15884199 RKHCLXHKBNNONC-UHFFFAOYSA-N 493.593 2.737 0 40 JFAB O=C(OCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc2ccccc2c1O 16118615 PPCLACYAAPWXBT-UHFFFAOYSA-N 457.504 2.802 0 40 JFAB Cc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)S(C)(=O)=O)cc1Cl 19856597 UURRNDNQJVXVPP-UHFFFAOYSA-N 486.015 2.838 0 40 JFAB CCOc1ccc(CNC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1OCC 19932389 HUCCTXQDCNBNKV-FQEVSTJZSA-N 468.959 2.981 0 40 JFAB COCCn1nnnc1[C@@H](c1cc2cc(C)ccc2[nH]c1=O)N1CCN(c2ccccc2F)CC1 19972832 VNYTYAVXGNXXRU-HSZRJFAPSA-N 477.544 2.520 0 40 JFAB COc1ccc([C@@H](C)NC(=O)c2cc(OC)c(OC)cc2N(C)S(C)(=O)=O)cc1OC 20030145 SVZGZEHCGFAGPH-CYBMUJFWSA-N 452.529 2.608 0 40 JFAB O=C(Nc1ccc(F)cc1)N(CCN1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 20109250 BPALBQZHNCFVNJ-UHFFFAOYSA-N 482.512 2.805 0 40 JFAB CN1CCc2c(sc3nc(NCCN4CCOCC4)n(-c4cccc(Cl)c4)c(=O)c23)C1 20389959 MDZGHWNAMZLIKG-UHFFFAOYSA-N 460.003 2.833 0 40 JFAB COCC(=O)Nc1ccc(NS(=O)(=O)c2cc(OC)c(OC)cc2Br)cc1 23055758 WOVVXSZRPKVNGS-UHFFFAOYSA-N 459.318 2.852 0 40 JFAB CCCCn1c(N)c(N(C(=O)CSc2nnc(C)n2-c2ccccc2)C2CCCC2)c(=O)[nH]c1=O 23873400 GWVKIFACYZXYGJ-UHFFFAOYSA-N 497.625 2.876 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1OC 32552033 GSEBLDCKDFONAQ-UHFFFAOYSA-N 495.406 2.706 0 40 JFAB Cc1ccc([C@H](CN2CCOCC2)NC(=O)c2cccc(S(=O)(=O)NC(C)(C)C)c2)cc1 32781556 HJELTEZORAOPGP-QFIPXVFZSA-N 459.612 2.875 0 40 JFAB CCC[C@@H](c1nnnn1C[C@H]1CCCO1)N(CCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O 33937372 ROIVOHNGUITHMN-RTWAWAEBSA-N 454.575 2.646 0 40 JFAB COc1ccc(CNC(=O)CN2CCN(S(=O)(=O)c3c(C)c(C)cc(C)c3C)CC2)cc1OC 35510887 KVRPVLNENWBOCA-UHFFFAOYSA-N 489.638 2.560 0 40 JFAB COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CN1CCN(C(=O)c2ccco2)CC1 35843137 KVJVNDWPGWGZJR-UHFFFAOYSA-N 489.326 2.707 0 40 JFAB CN(CC(=O)Nc1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1)Cc1nc2ccccc2c(=O)[nH]1 36378402 VJIPUNZXJTWUAT-UHFFFAOYSA-N 497.621 2.947 0 40 JFAB O=C(Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2ccccc21)Nc1ccc2c(c1)OCCO2 51357872 JSLOLICOCRKQDK-UHFFFAOYSA-N 461.449 2.761 0 40 JFAB C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)N1CCCN(C(=O)Nc3cccc(Cl)c3)CC1)C2=O 62580396 FILPEIHJLLLPHX-HJPURHCSSA-N 475.977 2.907 0 40 JFAB COc1cc(OC)c(NC(=O)CN2N=N[C@H]3C(=O)N(c4ccc(F)c(F)c4)C(=O)[C@@H]32)cc1Cl 101169323 GNKRMIOVIMOWFN-QZTJIDSGSA-N 479.827 2.567 0 40 JFAB COC(=O)c1ccc(Cl)c(NC(=O)c2ccc(CS(=O)(=O)N3CCOCC3)cc2)c1 216414394 WPBDGEWVXVNGCK-UHFFFAOYSA-N 452.916 2.541 0 40 JFAB CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223132155 LXICMKVRHKFQEL-ILWGZMRPSA-N 453.583 2.970 0 40 JFAB C[C@@H](C(=O)NCCOc1ccc2ccccc2c1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 223608560 HDFUYKYWGMQVHX-KRWDZBQOSA-N 470.547 2.961 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 224119536 BJSQVLXKVAZLLZ-HXUWFJFHSA-N 467.538 2.674 0 40 JFAB O=C(NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)C1CCN(Cc2ccccc2)CC1 224325822 FBCLWWAGFOXSIS-UHFFFAOYSA-N 471.623 2.878 0 40 JFAB CC[C@@H](Oc1cccc(Cl)c1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 224475367 XIKYWFNRJFNLDZ-OAQYLSRUSA-N 482.986 2.714 0 40 JFAB CS(=O)(=O)N1C[C@@H](C(=O)NCc2ccccc2CN2CCCC2)Oc2ccc(Cl)cc21 224788661 FQIPZHMLCYXQII-NRFANRHFSA-N 463.987 2.779 0 40 JFAB Cc1ccc2c(c1)O[C@@H](C(=O)NC[C@@H]1COc3ccccc3O1)CN2S(=O)(=O)c1ccccc1 225268457 UJQMMHOXHSZGJB-HOYKHHGWSA-N 480.542 2.908 0 40 JFAB O=C(CC[C@@H]1N=C(O)N(CCc2c[nH]c3ccccc23)C1=O)NC[C@H]1CCCN2CCCC[C@@H]12 253535683 AZLAMAJGRJSGCD-OIBXWCBGSA-N 465.598 2.996 0 40 JFAB COC(=O)c1ccc(CNC(=O)C[C@H](c2ccc(O)c(OC)c2)c2oc(C)cc(=O)c2O)o1 524730400 IBNROVZXISGNBS-OAHLLOKOSA-N 457.435 2.586 0 40 JFAB biogenic COc1cc2c(cc1OC)CC(=O)N(CC(=O)N[C@@H]1CCc3cc(OC)c(OC)cc31)C=C2 524731975 RIEDPKIQVWAHSS-LJQANCHMSA-N 452.507 2.880 0 40 JFAB biogenic Cc1cc(OC[C@@]2(O)COCCN(CC3(O)CCN(c4ccccc4F)CC3)C2)ccc1F 585283507 RHNOGUKNOPBOFU-VWLOTQADSA-N 462.537 2.747 0 40 JFAB CCOC(=O)Cn1nnnc1CN(Cc1ccc(OC)cc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 927063 OHSABUXIZNZYKE-UHFFFAOYSA-N 490.564 2.906 0 40 JFAB C[C@@H](N)C(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)Nc1ccc2ccccc2c1 5707441 XNTZVXIZBNJULD-DQMJNTIXSA-N 458.562 2.844 0 40 JFAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)cc1 8754174 ARYUOKFIGFEGMH-GFCCVEGCSA-N 454.508 2.855 0 40 JFAB O=C(CCCCCNC(=O)N1CCn2c1nc1ccccc12)N[C@@H](Cc1ccc(O)cc1)C(=O)O 8791867 UNZSAFZOTFGIQH-FQEVSTJZSA-N 479.537 2.644 0 40 JFAB biogenic CCCCn1c(N)c(N(CCC(C)C)C(=O)CSc2nncn2-c2ccccc2)c(=O)[nH]c1=O 9120790 MAWWPHVMSMAZBD-UHFFFAOYSA-N 485.614 2.671 0 40 JFAB COc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1 9284568 FXCXPIYKPFMLFA-UHFFFAOYSA-N 483.575 2.847 0 40 JFAB C[C@H](c1nc2ccccc2s1)N(C)C(=O)CSc1nnc(C[C@H]2CCS(=O)(=O)C2)o1 9365955 MSKRWWDJWXPJJC-CHWSQXEVSA-N 466.610 2.968 0 40 JFAB CCOc1ccc(NC(=O)[C@@H]2Cc3ccccc3C(=O)O2)cc1S(=O)(=O)N1CCCCC1 9462932 FGLOLRWSHVXALN-FQEVSTJZSA-N 458.536 2.980 0 40 JFAB C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1cccc(S(=O)(=O)N(C)c3ccccc3)c1)C2=O 9477579 ZNOVHNJLDVCMHN-BXKMTCNYSA-N 484.578 2.951 0 40 JFAB O=C(CS(=O)(=O)c1cn(CC(=O)N2CCCCC2)c2ccccc12)Nc1ccc2c(c1)OCO2 9519699 MUOPKKPQGCSYMC-UHFFFAOYSA-N 483.546 2.795 0 40 JFAB O=C(Nc1ccc2c(c1)OCO2)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1 9635565 CNTMCTCCEPVSSR-UHFFFAOYSA-N 473.551 2.679 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc2nnc(S[C@@H](C(=O)NC3CC3)c3ccccc3)n2c1 11181661 UOPSRFKRFVMTQW-LJQANCHMSA-N 459.597 2.872 0 40 JFAB Cn1c(=O)c2c(nc3n2CCN3c2cccc(OCc3c(F)cccc3Cl)c2)n(C)c1=O 11692401 KRKXKCXDNJBKAF-UHFFFAOYSA-N 455.877 2.957 0 40 JFAB COc1cc([C@H]2[C@H](C(=O)OCC(C)C)C(=O)C[C@@](C)(O)[C@@H]2C(=O)OCC(C)C)ccc1O 12661322 FJZKABHJGTZDRK-SEDAZVQISA-N 450.528 2.839 0 40 JFAB CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 12727528 NYXUXNSFFGVNMQ-QMMLZNLJSA-N 467.584 2.868 0 40 JFAB COCCCN(C(=O)c1ccc(NC(=O)c2ccccc2)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 12784050 RVCRXURSCXJEPE-UHFFFAOYSA-N 493.564 2.710 0 40 JFAB COC[C@@H](C)n1c(S[C@H](C)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nc2ccccc2c1=O 12811487 GPNMTXJHJOAWQW-CHWSQXEVSA-N 453.524 2.893 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3c(C)nn(-c4ccccc4)c3C)CC2)cc1 13039913 BGMYROWFFXYBKP-UHFFFAOYSA-N 467.595 2.743 0 40 JFAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N(Cc2ccco2)[C@@H]2CCS(=O)(=O)C2)cc1 13120528 DMXRWMDOCTXYNG-HXUWFJFHSA-N 488.587 2.934 0 40 JFAB CCCCN1C(=O)c2ccc(C(=O)Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)cc2C1=O 13134814 YTQBWBLADPFJFC-UHFFFAOYSA-N 485.562 2.664 0 40 JFAB CC(=O)Nc1ccc(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2cc(C)on2)cc1 13505824 MDPYSJYYCVILDK-UHFFFAOYSA-N 455.515 2.752 0 40 JFAB NC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc4noc(-c5ccccc5)c4c3)CC2)cc1 14200509 ZMSOKJLLKMMPPM-UHFFFAOYSA-N 490.541 2.740 0 40 JFAB CC(=O)NCc1ccc(-c2csc(NC(=O)CCc3c(C)nc4c(C(N)=O)ncn4c3C)n2)s1 15584058 WMGPQGJPJPTAHG-UHFFFAOYSA-N 497.606 2.837 0 40 JFAB COC(=O)c1ccc2c(=O)n(CCCN3CCN(c4ccccc4F)CC3)c(S)nc2c1 16942366 ARPZFSZLLKSRET-UHFFFAOYSA-N 456.543 2.823 0 40 JFAB COc1ccc(C(=O)CSc2nnc(Cc3cc(=O)[nH]c(=O)[nH]3)n2-c2cc(C)ccc2C)cc1 17026677 FADYTZVTLFDWFO-UHFFFAOYSA-N 477.546 2.835 0 40 JFAB COc1cccc(C(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)c1 17917835 XIFSVJBSGJOGLU-OYHFZEMUSA-N 459.498 2.840 0 40 JFAB C[C@H]1CCC=C2C[C@H]3OC(=O)[C@H](CN4CCN(Cc5ccc6c(c5)OCO6)CC4)[C@H]3[C@@H](O)[C@@]21C 20411176 OSFUKEIVCIPOJC-ICODNJAHSA-N 468.594 2.818 0 40 JFAB CCc1nn2c(=O)cc(COC(=O)[C@H](C)SCC(=O)Nc3ccc(F)cc3)nc2s1 21605253 WQUKBNBPQNNOAD-NSHDSACASA-N 450.517 2.656 0 40 JFAB CCOC(=O)N1CCN([C@@H](c2cccnc2)c2c(O)cc(C)n(Cc3ccco3)c2=O)CC1 22698323 DWTPJDDOEYCNQT-QFIPXVFZSA-N 452.511 2.762 0 40 JFAB O=C(NC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1)C(=O)NC1CCCC1 22851401 TWBNOKGMOJXMCG-QFIPXVFZSA-N 482.556 2.593 0 40 JFAB Cc1cc(C)n(CCCNC(=O)COc2ccc(N(C)S(=O)(=O)c3cccs3)cc2)n1 23246441 ZDDHXEMVARCUDF-UHFFFAOYSA-N 462.597 2.972 0 40 JFAB CCc1ccc(N2C[C@H](C(=O)O[C@H](C)C(=O)NCC(=O)Nc3ccc(F)c(F)c3F)CC2=O)cc1 23868658 UPKYGWRXDVRIFG-UKRRQHHQSA-N 491.466 2.706 0 40 JFAB CCOc1ccc(S(=O)(=O)N(CC(=O)N2CCN(CC)CC2)Cc2ccccc2)cc1C 25767258 PJBXOTIPXFNHMH-UHFFFAOYSA-N 459.612 2.749 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(Cc4cccs4)CC3)C2)s1 27999584 MPRQDUSAPUZCOP-KRWDZBQOSA-N 453.655 2.863 0 40 JFAB Cc1nn(-c2ccccc2)c(C)c1CNC(=O)c1sccc1S(=O)(=O)N1CCOCC1 32847963 SWXNQVHOACJAQQ-UHFFFAOYSA-N 460.581 2.502 0 40 JFAB COCCNS(=O)(=O)c1cc(C(=O)OCc2cc(=O)oc3cc4c(cc23)CCC4)ccc1OC 32945229 MGNHSODLMQTDQS-UHFFFAOYSA-N 487.530 2.572 0 40 JFAB CCOC(=O)c1cnn(-c2ccc(NC(=O)CN3C(=O)N[C@@]4(CCc5ccccc54)C3=O)cc2)c1C 40081880 FMRUCXJWGZVNNJ-AREMUKBSSA-N 487.516 2.689 0 40 JFAB O=C1CN(Cc2ccc(F)cc2)[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1 55408689 MAPYOUHJGYBUFS-ZWKOTPCHSA-N 453.333 2.603 0 40 JFAB CCOc1ccccc1[C@@H]1NC(=O)NC(CN2CCC(N3CCCCC3)CC2)=C1C(=O)OC 57415692 WIFXIAQHKGTJDU-QHCPKHFHSA-N 456.587 2.817 0 40 JFAB O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 58173794 ILLQNNMBXPGEQI-UHFFFAOYSA-N 461.566 2.812 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC)c(=O)n2[C@H]1c1ccc(OC)cc1OC 59418384 QSUDMGOBLMWOJE-VZIOXZNFSA-N 494.569 2.824 0 40 JFAB O=C([C@@H]1CCCN(c2ccc(-n3ccnc3)nn2)C1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 62022880 UJPOYTRSXBHQHW-QGZVFWFLSA-N 486.502 2.641 0 40 JFAB O=C1[C@@H]2N=NN(Cc3nc(-c4ccccc4Cl)no3)[C@H]2C(=O)N1c1ccc2c(c1)OCO2 101275107 WVUHRSBZCVACMX-IAGOWNOFSA-N 452.814 2.612 0 40 JFAB COc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)N[C@@H](C)C(=O)N3CCCCCC3)CC2)cc1 101467856 TZDRWUXDKQLKII-SLFFLAALSA-N 479.643 2.687 0 40 JFAB COc1ccc2c(c1)c([C@@H](C(=O)O)N1CCCN(CCc3ccncc3)CC1)cn2CC(=O)O 106472715 NSLBDGGWGXMDML-DEOSSOPVSA-N 466.538 2.506 0 40 JFAB CCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)Nc3cccc(C(=O)O)c3)n2C)cc1 147937438 DQLJRMJMQSCYDD-OAHLLOKOSA-N 497.577 2.890 0 40 JFAB CCOC(=O)C1(C(=O)OCC)[C@H](c2ccc3c(c2)OCO3)[C@H]1S(=O)(=O)c1ccc(C)cc1 218166942 XNFRXDBJEXUFMX-WOJBJXKFSA-N 460.504 2.776 0 40 JFAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 222837862 DGDWJACHULANAO-HSZRJFAPSA-N 489.638 2.956 0 40 JFAB Cc1n[nH]c(SCCNC(=O)CCc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2)n1 222856758 IKLZKLTWQGDFEV-MRXNPFEDSA-N 473.624 2.994 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCCOc1ccccc1C(C)(C)C 223697826 TYRUTDOXJSGWPO-UHFFFAOYSA-N 476.595 2.822 0 40 JFAB COc1ccc(N(CCCC(=O)NCCOc2ccc(F)cc2)S(C)(=O)=O)cc1OC 224732386 LAMABCYOIDPDNO-UHFFFAOYSA-N 454.520 2.584 0 40 JFAB COc1ccc(-c2nnc(NC(=O)[C@@H]3CN(S(C)(=O)=O)c4cc(C)ccc4O3)s2)cc1 225252194 KPGRDEQMJBSQCQ-KRWDZBQOSA-N 460.537 2.688 0 40 JFAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 225706578 CLJHCHLCOXAYCY-JOCHJYFZSA-N 475.611 2.793 0 40 JFAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ncn[nH]2)Cc2ccc(Cl)cc2)cc1 226001010 SIPQRBAPWMKXLB-UHFFFAOYSA-N 480.015 2.866 0 40 JFAB O=C(CCN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1)NCCc1ccccc1 252507634 WQEIVWGPHJODOO-UHFFFAOYSA-N 484.600 2.802 0 40 JFAB CC1CCN(CC(=O)N2CC[C@H](Oc3ccc(Cl)cc3)[C@@H](CC(=O)N3CCOCC3)C2)CC1 257256801 KMZPEXOWZALIIV-REWPJTCUSA-N 478.033 2.917 0 40 JFAB COc1ccccc1N(CC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)S(C)(=O)=O 408629657 FSNOYCMVXMEIEI-UHFFFAOYSA-N 471.501 2.829 0 40 JFAB COCc1cccc(N2C(=O)[C@H]3C4C=CC([C@H]3C2=O)[C@H]2C(=O)N(c3cccc(COC)c3)C(=O)[C@@H]42)c1 408723740 HVVWFACYFBIXKA-DLMXUGLJSA-N 486.524 2.707 0 40 JFAB O=C(Nc1ccc(-c2nnc3n2CCCC3)cc1)c1cccc(CN2CCS(=O)(=O)CC2)c1 518730836 BWUQHSQMHIRDHA-UHFFFAOYSA-N 465.579 2.764 0 40 JFAB O=C(C[C@@]1(COc2ccc(F)cc2)CN(C(=O)Cn2ccc3ccccc32)CCO1)N1CCOCC1 585283185 CYTMQHCSTJWXBH-MHZLTWQESA-N 495.551 2.706 0 40 JFAB NCCCC[C@@H](N)C(=O)N1CCOCCOc2ccc(-c3cncnc3)cc2Cc2cccc(c2)C1 643556100 FEWAGZKTLFWSQW-AREMUKBSSA-N 489.620 2.928 0 40 JFAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)NCc1ccc(Cl)cc1 3316329 NKTGTOAEUXVQIQ-UHFFFAOYSA-N 450.944 2.988 0 40 JFAB CSc1ccc(-c2ccc3c(c2)C(=O)N2CCN(C(=O)CCC(=O)O)C[C@@H]2C(=O)N3)cc1 4222675 KLIMXZKHPRTTLF-LJQANCHMSA-N 453.520 2.545 0 40 JFAB biogenic,in-vitro COc1ccc(NC(=O)CSc2nc(-c3ccncc3)nn2CC(=O)N2CCCC2)cc1 6552088 OICUPBLOEXAGBY-UHFFFAOYSA-N 452.540 2.702 0 40 JFAB Cn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 8895938 PVSOXSOARTYIGC-UHFFFAOYSA-N 477.637 2.983 0 40 JFAB O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 9128087 LZSXKXGVRZXGSW-UHFFFAOYSA-N 491.635 2.827 0 40 JFAB CCOC(=O)c1ccc(NC(=O)Cn2cnc3c(nnn3Cc3ccc(Cl)cc3)c2=O)cc1 9278139 QMZMSNKHFRTIOW-UHFFFAOYSA-N 466.885 2.505 0 40 JFAB Cc1ccc(CCC2CCN(C(=O)CNC(=O)CNS(=O)(=O)c3ccc(C)c(C)c3)CC2)cc1 9386585 USAGHSGLTCBFBP-UHFFFAOYSA-N 485.650 2.878 0 40 JFAB CCOC(=O)c1sc2nc(C)nc(SCC(=O)N(CC)[C@H]3CCS(=O)(=O)C3)c2c1C 9493539 PBBZKOQKNMRGPM-ZDUSSCGKSA-N 471.626 2.613 0 40 JFAB CCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccccc3OC)CC2=O)cc1 9525948 VFFYHYNSXFOKSG-KRWDZBQOSA-N 454.479 2.797 0 40 JFAB Cc1c(Cl)cccc1NC(=O)COC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(Cl)cc1 9662357 ZRMKFLGAYRDVDW-KDOFPFPSSA-N 487.361 2.608 0 40 JFAB COc1cccc(-n2nnc3c(N4CCN(C(=O)Cc5ccc(Cl)cc5)CC4)ncnc32)c1 9851059 GPJVRKGISGAFPC-UHFFFAOYSA-N 463.929 2.764 0 40 JFAB CCOc1ccc(-n2nnc3c(N4CCN(C(=O)COc5ccc(Cl)cc5)CC4)ncnc32)cc1 9851458 NWGWVMYMFCOOBU-UHFFFAOYSA-N 493.955 2.990 0 40 JFAB COC(=O)c1c(NC(=O)COC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)sc2c1CCC2 9955740 ISEPNILWXKZXKS-UHFFFAOYSA-N 487.559 2.845 0 40 JFAB CCOC(=O)c1ccccc1NC(=O)COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(C)=O 10021358 UHCFPDVSTRQYLI-OAQYLSRUSA-N 451.479 2.574 0 40 JFAB O=C(CCCN1C(=O)NC2(CCCC2)C1=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 10024540 ZNSDREKBMLPFFZ-UHFFFAOYSA-N 476.599 2.835 0 40 JFAB Cc1ccc(NC(=O)COC(=O)c2cccc(Br)c2)cc1S(=O)(=O)N(C)C 10628487 COVQFBUZCILPMK-UHFFFAOYSA-N 455.330 2.803 0 40 JFAB COc1cc2c(cc1OC)CN(S(=O)(=O)CCNC(=O)c1ccccc1Br)CC2 10705400 BCOLCAHVGLVWEL-UHFFFAOYSA-N 483.384 2.584 0 40 JFAB CCCc1cc(C(=O)N(C)CC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)sc1C 10708181 LLKRZJMHKJBAOP-UHFFFAOYSA-N 491.658 2.858 0 40 JFAB CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NC3CC(C)(C)NC(C)(C)C3)CC2)cc1 10813525 CJNFPPJJOKKBTJ-UHFFFAOYSA-N 479.643 2.689 0 40 JFAB Cc1nc(COc2ccc(C(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)CCC5)CC3)cc2)no1 11512092 WYELJNQLZDUDRX-UHFFFAOYSA-N 482.562 2.592 0 40 JFAB O=C(C[C@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)Nc2ncccc2O)c1 12522235 FLABFCNMFQEZJQ-QGZVFWFLSA-N 453.524 2.852 0 40 JFAB CCOc1cc(/C=c2\s/c(=C\C(=O)C(C)(C)C)n(C)c2=O)cc(Br)c1OC 12818094 CFZGAKNSAZQDSX-KUHAVHCNSA-N 454.386 2.841 0 40 JFAB Cc1c(NC(=O)CN2C(=O)N[C@](C)(c3ccc(Cl)cc3)C2=O)c(=O)n(-c2ccccc2)n1C 12849538 SHCOAKAPPWYIJX-HSZRJFAPSA-N 467.913 2.544 0 40 JFAB C[C@H](Sc1nnnn1Cc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 13163520 HGKYJHYYWBYCFN-INIZCTEOSA-N 472.596 2.625 0 40 JFAB Cc1cccc2cc(CN(CCCO)[C@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)c(=O)[nH]c12 13500543 HCDYZFDGSMYCGW-UNMCSNQZSA-N 454.575 2.584 0 40 JFAB CC(=O)Nc1ccc(NC(=O)CSC(=S)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc1 13572309 LRJLOLCCBRVZIL-CVEARBPZSA-N 456.593 2.883 0 40 JFAB CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(N3CCCC3=O)cc2)cc1 14245040 NUDDYMVEJOYFRS-MRXNPFEDSA-N 473.551 2.684 0 40 JFAB CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1ccc(OC)c(S(=O)(=O)N(C)C)c1 14570792 LBLJDSCXUKVNMJ-UHFFFAOYSA-N 492.985 2.888 0 40 JFAB Cc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1C(=O)Nc1ccn(C)n1 14899681 ITQANYBBKJBENS-UHFFFAOYSA-N 480.550 2.579 0 40 JFAB O=C(COc1ccccc1N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)NC1CC1 15553722 FEQYKWDNDOLBPX-UHFFFAOYSA-N 483.512 2.874 0 40 JFAB Cc1cc(OCC(=O)NCC(=O)N[C@@H](C(=O)O)C(C)C)c2c(C)c(Cc3ccccc3)c(=O)oc2c1 15955779 GPMMRLLQKFUEIU-RUZDIDTESA-N 494.544 2.721 0 40 JFAB biogenic CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NS(=O)(=O)c2ccc(C(C)=O)cc2)c1 16147401 BXZHEPHCWSEWJJ-UHFFFAOYSA-N 495.623 2.557 0 40 JFAB Cc1ccc(NC(=O)CSc2nnc(Cc3cc(=O)[nH]c(=O)[nH]3)n2-c2ccccc2)cc1Cl 17120674 MQWPTNGHBMJFNX-UHFFFAOYSA-N 482.953 2.927 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(C)c4ccccc43)c(=O)n2[C@@H]1/C=C/c1ccccc1 19833591 HABMYAPGOQSRNB-NSMHBEOYSA-N 485.565 2.810 0 40 JFAB COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)[C@@H](C)N1CCN(Cc2ccc3c(c2)OCO3)CC1 20478132 FKKTZECZEMVPFB-MRXNPFEDSA-N 494.548 2.837 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3ccc(F)cc3)CC2)NC(=O)N[C@H]1c1ccc(F)cc1 20557918 IGRTWTGHCAENBX-QFIPXVFZSA-N 456.493 2.958 0 40 JFAB COc1ccc(S[C@H](C)C(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)cc1OC 22517595 WKEHDFKJKKWIEA-OAHLLOKOSA-N 496.607 2.853 0 40 JFAB O=C(NCc1cccs1)C(=O)NC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1 22851317 GLWWBWGNZFDFCW-QFIPXVFZSA-N 492.601 2.773 0 40 JFAB COC(=O)[C@@H](CC(C)C)NC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1 24723930 QDJTZUYGADRUCH-JOCHJYFZSA-N 491.585 2.654 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@@H]1CCN(S(C)(=O)=O)c2cc(Cl)ccc2O1 30943134 AXKFBKBIJZNLIV-KRWDZBQOSA-N 498.941 2.700 0 40 JFAB O=C(Cn1nc(O)c2ccccc2c1=O)NCCN1C(=O)S/C(=C/c2ccc(Cl)cc2)C1=O 33681075 HPNHBHDDPRHAHX-GZTJUZNOSA-N 484.921 2.608 0 40 JFAB Cc1cc(NC(=O)CSc2nnc(N3CCN(C(=O)Cc4c[nH]c5ccccc45)CC3)s2)no1 35597067 JCJYIEWVUSGNOH-UHFFFAOYSA-N 497.606 2.938 0 40 JFAB CCN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1)S(C)(=O)=O 38757024 GVQCIIYHMAHFPJ-UHFFFAOYSA-N 474.564 2.921 0 40 JFAB COc1ccc(C(=O)N(C)CC(=O)Nc2cc(C)on2)cc1S(=O)(=O)N(C)Cc1ccccc1 40013114 RIJMIQDOLWMKQX-UHFFFAOYSA-N 486.550 2.523 0 40 JFAB Cc1cccc(-n2c(-c3ccccc3)nn(CN(C)CC(=O)N[C@@H]3CCS(=O)(=O)C3)c2=S)c1 40149144 XVXGMKQMLCOQGM-LJQANCHMSA-N 485.635 2.571 0 40 JFAB O=C1CN(CCc2ccc(F)cc2)[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1 55408696 PANAMGPODUOTPE-RBUKOAKNSA-N 467.360 2.645 0 40 JFAB COc1ccc2[nH]cc(CCNC(=O)Cn3cc(OC)c(=O)cc3CN3CCCCC3)c2c1 95549722 WEHXUYMCVIANMX-UHFFFAOYSA-N 452.555 2.692 0 40 JFAB biogenic O=C(Nc1ccc(S(=O)(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1)c1cccs1 100820012 MERGUUGJTXYXHE-HZPDHXFCSA-N 455.561 2.970 0 40 JFAB COc1cc(C2=NO[C@@H]3[C@@H]4C[C@@H]([C@H]5C(=O)N(CCN(C)C)C(=O)[C@@H]45)[C@H]23)ccc1OCc1ccccc1 101340912 NLQCZZGAJSPYQK-LLXQMIMBSA-N 489.572 2.806 0 40 JFAB CCCn1c(CN2CCC[C@@H]2CN2C[C@@H](C)O[C@H](C)C2)nc2cc(S(=O)(=O)N(C)C)ccc21 109048792 YXHWKPYAVWPRED-VAMGGRTRSA-N 477.675 2.770 0 40 JFAB COC(=O)[C@@H]1CN(C(=O)c2ccc(OC)c(S(=O)(=O)NCc3ccccc3)c2)c2ccccc2O1 222907855 UUOZPCCCXITOAV-QFIPXVFZSA-N 496.541 2.755 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 223028585 RYSSCEBPPGKECR-OAQYLSRUSA-N 459.612 2.931 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 224041263 CCOSYMSARXCDRP-LJQANCHMSA-N 475.611 2.795 0 40 JFAB CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 225050001 PJZJCVOTDCNTQW-FQEVSTJZSA-N 459.612 2.747 0 40 JFAB COC(=O)Cc1ccc(NC(=S)N2CCN(Cc3cc(OC)c(OC)c(OC)c3)CC2)cc1 225223947 ACOIEDSTLQFVHC-UHFFFAOYSA-N 473.595 2.943 0 40 JFAB COC(=O)CSc1nnc(NC(=O)CCCN(c2cccc(C)c2C)S(C)(=O)=O)s1 225638333 NNCWYGVPJCMDHL-UHFFFAOYSA-N 472.614 2.605 0 40 JFAB COc1cccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)[C@@H](C)C(=O)NC(C)C)c1 225662040 JZZBPEWEMMGRSS-IBGZPJMESA-N 475.611 2.566 0 40 JFAB CN1CCC(C(=O)N2CCC[C@@](COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)C2)CC1 257263217 LOXMRSPOGHLIOZ-RUZDIDTESA-N 478.033 2.918 0 40 JFAB O=C1CN(C(=O)CN2CCC[C@]3(CC2)CN(c2ccc(F)cc2)C(=O)O3)c2ccccc2N1 257342339 ZOESZFOXXPRFPS-DEOSSOPVSA-N 452.486 2.992 0 40 JFAB CCc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O 260730528 JPDQBIALRQBEIM-LJQANCHMSA-N 459.612 2.957 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(c4ccccc4OC)CC3)C2)cc1 408562076 XQDKIFXCSMXYIK-HXUWFJFHSA-N 487.622 2.843 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(F)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 408867319 KNMLLJBRKSYNCM-WLJFKGHSSA-N 497.548 2.976 0 40 JFAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)cc(OC)c1O 409201739 PISVDOFTYZFOAD-GIJQJNRQSA-N 472.475 2.856 0 40 JFAB Cc1noc(C)c1-c1ccc2c(c1)NC(=O)CN1CCN(C(=O)COc3ccccc3)C[C@@H]1CO2 1772594519 IIDLEXXETQGEGJ-HXUWFJFHSA-N 476.533 2.881 0 40 JFAB CC(C)(C)[C@@H]1CCc2c(sc3nnn(CC(=O)N4CC(=O)Nc5ccccc54)c(=O)c23)C1 1331964 QNYPTGMEMXEMPE-CYBMUJFWSA-N 451.552 2.989 0 40 JFAB O=C(NC[C@@H]1COc2ccccc2O1)C(=O)c1cn(CC(=O)N2CCCCC2)c2ccccc12 3015510 QRSGFMNMVNPAET-GOSISDBHSA-N 461.518 2.793 0 40 JFAB O=C(OCc1csc(-c2ccccc2)n1)[C@H](CO)NS(=O)(=O)c1ccc(Br)cc1 3356169 TWTJWTXIRQKABR-KRWDZBQOSA-N 497.392 2.955 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(Br)c(C)c2)cc1 3524158 LZZVUVDZWYXUGW-UHFFFAOYSA-N 454.346 2.975 0 40 JFAB NC(=O)c1nsc(C(=O)N(c2ccccc2)[C@@H](C(=O)NC2CCCC2)c2ccncc2)c1N 6446477 YSWAZXXBQJHSMR-LJQANCHMSA-N 464.551 2.666 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(C)c3C)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 8451803 PBBJZQCRCMLAND-RQLGBQGVSA-N 495.601 2.771 0 40 JFAB Cc1nn(CC(=O)N[C@H](C)c2ccc3c(c2)OCO3)c(C)c1S(=O)(=O)N1CCc2ccccc21 8776208 KRFWESPKPZDWGZ-OAHLLOKOSA-N 482.562 2.857 0 40 JFAB COC(=O)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCCn4ccnc4)CC(=O)N32)cc1 8918538 FQTHQXWVNSSZPP-JYFHCDHNSA-N 497.555 2.926 0 40 JFAB biogenic CCOC(=O)c1ccc(N2CCn3c2nc2c3c(=O)n(C/C=C/c3ccccc3)c(=O)n2C)cc1 9124071 MENUIGSTTDBSRI-JXMROGBWSA-N 471.517 2.939 0 40 JFAB COc1ccc(CC[C@]2(C)NC(=O)N(Cc3nc(N)nc(Nc4ccccc4C)n3)C2=O)cc1 9339329 LIAXKMPMMHHXBF-DEOSSOPVSA-N 461.526 2.958 0 40 JFAB O=C(CSc1ccc2nnc(CCNC(=O)c3ccc(F)cc3)n2n1)Nc1ccc2c(c1)OCO2 9578714 VSLKPSXQZOYFQB-UHFFFAOYSA-N 494.508 2.695 0 40 JFAB CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)N1CCc2ccccc21 9611017 XPMUOJKWCLQYRK-UHFFFAOYSA-N 451.552 2.918 0 40 JFAB COCCn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nc2ccccc2c1=O 9616834 OZSDGXHEFNGIKC-UHFFFAOYSA-N 454.552 2.610 0 40 JFAB CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(C)C(=S)N2Cc2ccc(OC)cc2)cc1 9660022 NLGUHWMNRWBCKQ-LJQANCHMSA-N 455.536 2.828 0 40 JFAB NC(=O)c1c(NC(=O)COC(=O)[C@]23CCC(=O)N2c2ccccc2S3)sc2c1CCCC2 9703445 QKWSTZAFVYCWJF-JOCHJYFZSA-N 471.560 2.837 0 40 JFAB Cc1cc(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)NCc2ccccc2)ccc1F 9748068 CWIVKFJOCXUEOL-IBGZPJMESA-N 461.559 2.500 0 40 JFAB NC(=O)c1ccc(NC(=O)Cc2csc(NS(=O)(=O)c3ccc(Cl)cc3)n2)cc1 9828551 UUHJTRMVHOBQFP-UHFFFAOYSA-N 450.929 2.877 0 40 JFAB CCOC(=O)C1=C(COC(=O)c2nn(-c3ccccc3)cc2OC)NC(=O)N[C@@H]1c1ccccc1 9836852 JLBKVITZXLMVAL-OAQYLSRUSA-N 476.489 2.909 0 40 JFAB O=C(CSc1nnc(N2CCCCC2)n1-c1ccccc1)N1CCN(C(=O)c2ccco2)CC1 9847629 OJVYDUIBWSKNTB-UHFFFAOYSA-N 480.594 2.927 0 40 JFAB CCOc1cc(CNc2ccc(N3CCOCC3)c(C(=O)OC)c2)cc(Cl)c1OCC(N)=O 9907721 LYUUXTFTDOVKJQ-UHFFFAOYSA-N 477.945 2.838 0 40 JFAB COc1ccc(/C=C/C(=O)NCc2nnc(SCC(=O)N[C@@H]3CCCC[C@@H]3C)n2C)cc1OC 10041653 RTNGMLZNZRRKFW-MORCLJERSA-N 487.626 2.949 0 40 JFAB C[C@H](c1ccccc1)n1c(SCC(=O)N2CCC(C(N)=O)CC2)nc2ccccc2c1=O 12971280 ZZYZDODZZWRBSD-MRXNPFEDSA-N 450.564 2.822 0 40 JFAB C[C@H](NC(=O)CN1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)c1ccc2c(c1)OCCO2 12993057 UBJOALHRPPZZIW-INIZCTEOSA-N 467.522 2.714 0 40 JFAB CCn1cnc2c1c(=O)n(CC(=O)OCCOc1cccc(Cl)c1)c(=O)n2Cc1ccccc1 13037992 KNLALHYVYQZTML-UHFFFAOYSA-N 482.924 2.704 0 40 JFAB CC(=O)c1ccc(OC[C@H](O)CN2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)cc1 13135399 WDTJFXLDKRQRAX-JOCHJYFZSA-N 460.596 2.561 0 40 JFAB O=C(CSc1nc(-c2cccs2)n[nH]1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 13164488 QWNKSJXGAYPWJQ-UHFFFAOYSA-N 489.648 2.647 0 40 JFAB CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CCN1CCN(C(=O)c2ccco2)CC1 13661910 RTNHJDZMFJMUPI-UHFFFAOYSA-N 468.510 2.733 0 40 JFAB COc1ccc(CCN2C(=O)[C@@H]3[C@H](C(C)C)N[C@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1OC 16024851 HPPFOODLIUSOOA-YGWSKSRPSA-N 497.979 2.976 0 40 JFAB COc1cc(C(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)cc(OC)c1OC 16044422 SGACBYIUPPOJDL-UHFFFAOYSA-N 470.931 2.639 0 40 JFAB CCN(C(=O)[C@@H](C)Sc1nnc2c(Cl)cc(C(F)(F)F)cn12)[C@H]1CCS(=O)(=O)C1 16872570 UODBSGONGYLUMP-KOLCDFICSA-N 470.926 2.918 0 40 JFAB COCCNC(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)COc3ccccc3)[C@@H](C)[C@@H]2[C@H]1O 20466899 CTMURMICMBIOKQ-UXSJUTMFSA-N 460.615 2.772 0 40 JFAB biogenic,in-vitro Cc1noc(C)c1S(=O)(=O)NCCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 21004369 VQFZVUDNGUOEBQ-UHFFFAOYSA-N 482.606 2.894 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 22395507 DXJZALGFQSKTSX-UHFFFAOYSA-N 475.592 2.658 0 40 JFAB COc1ccc([C@H](CNC(=O)Cn2c(S)nnc2-c2cccs2)N2CCOCC2)cc1OC 22703010 IDBDTEQMSJXDQO-INIZCTEOSA-N 489.623 2.502 0 40 JFAB CCOCCCn1c(=O)c2ccccc2n2c(S[C@@H](C)C(=O)Nc3cc(C)no3)nnc12 22982828 RIMBSROLGQYKQW-AWEZNQCLSA-N 456.528 2.887 0 40 JFAB O=C(C1CC1)N1CCN(Cc2nc(O)c3cc(Br)cc(Br)c3n2)CC1 23702591 SAQBGYFOTRNWAA-UHFFFAOYSA-N 470.165 2.915 0 40 JFAB O=c1[nH]c2ccc(S(=O)(=O)NCc3ccc(-c4ccc(Br)cc4)o3)cc2[nH]c1=O 24950096 GESRCPQXBCKFEN-UHFFFAOYSA-N 476.308 2.717 0 40 JFAB CS(=O)(=O)c1ccc(Cl)c(NC(=O)CN2CCC(C(=O)c3ccc(O)cc3)CC2)c1 25449362 IVIKCRWOYBIFHN-UHFFFAOYSA-N 450.944 2.983 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3cccc(C)c3)CC2)NC(=O)N[C@H]1c1ccc(OC)cc1 27384220 HCTPXDGYBMYXSG-DEOSSOPVSA-N 464.566 2.997 0 40 JFAB COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)C[C@@H](O)[C@]3(O)C(C)(C)OC(=O)CC[C@]3(C)[C@@H]1C2 35455493 ZVTVYIVILDSYIK-VTGZEFEPSA-N 460.523 2.601 0 40 JFAB biogenic,in-vitro C[C@H](C(=O)N1CCc2ccccc21)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 58172336 XOPVUCLCAMRHST-GOSISDBHSA-N 463.969 2.986 0 40 JFAB COc1cccc(CNC(=O)Cn2c(=O)n(-c3cc(F)cc(F)c3)c(=O)c3sccc32)c1OC 67673756 QVLPEKZQDBABRQ-UHFFFAOYSA-N 487.484 2.826 0 40 JFAB CC[C@H](c1nnnn1C[C@H]1CCCO1)N(CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O 95202034 QAHPPMOIRKIBLA-NHCUHLMSSA-N 454.575 2.646 0 40 JFAB COc1cc2c(cc1OC)CC(=O)N(CC(=O)N1CCN(C/C=C/c3ccccc3)CC1)C=C2 95549930 CYMFXRSPOWPNSJ-RMKNXTFCSA-N 461.562 2.917 0 40 JFAB biogenic CN(C)N1C2=C(C[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]31)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]1CC2 103545854 NFCKRYWZLMFVMG-WENLIBGGSA-N 470.529 2.581 0 40 JFAB Cc1ccc(CN(C(=O)CCN2C(=O)c3ccccc3S2(=O)=O)[C@H](C)C(=O)NC(C)(C)C)cc1 222777353 XXDJRSKYCAQMON-GOSISDBHSA-N 485.606 2.862 0 40 JFAB COc1ccc(OCCNC(=O)CCCN(c2cc(C)ccc2OC)S(C)(=O)=O)cc1 224764440 YOGNPCFLGVCXEG-UHFFFAOYSA-N 450.557 2.754 0 40 JFAB COc1ccc(-c2nnc(NC(=O)c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3C)s2)cc1 225647294 JFQZZYGLMXVXEB-UHFFFAOYSA-N 487.607 2.711 0 40 JFAB CN(CC(=O)NCc1nc(-c2cccc(Cl)c2)no1)S(=O)(=O)c1ccc(Cl)cc1 225824077 ZZTJYSMYTUSSOC-UHFFFAOYSA-N 455.323 2.980 0 40 JFAB Cc1ccnn1CCC(=O)N1CCC[C@](COc2ccc(F)cc2)(CC(=O)N2CCOCC2)C1 257317874 VLNZGJIYRRACGO-VWLOTQADSA-N 472.561 2.657 0 40 JFAB O=C(C[C@@]1(COc2ccccc2)CCCN(S(=O)(=O)c2ccc(F)cc2)C1)N1CCOCC1 257332634 XYBUPSHTVVQNIJ-DEOSSOPVSA-N 476.570 2.925 0 40 JFAB COC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1 409357346 ITHSYEVAVMCZDC-NDENLUEZSA-N 466.515 2.860 0 40 JFAB C[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)N(c1ccccc1)S(C)(=O)=O 409412665 ZEXCZNDCVGXVNU-CQSZACIVSA-N 480.593 2.737 0 40 JFAB O=C(C[C@@H]1OC[C@H]2CN(c3cc(C(F)(F)F)ncn3)CC[C@@H]12)N1CCC2(CCOC2)CC1 585109572 XHAINDKGPIJWQX-ZACQAIPSSA-N 454.493 2.756 0 40 JFAB Cc1cc(OC[C@@]2(CC(=O)N3CCCCC3)CN(C(=O)CN(C)C)CCO2)ccc1Cl 585284925 KGYCEHSZKCTAPW-HSZRJFAPSA-N 451.995 2.589 0 40 JFAB COc1cc(C(=O)N2CCO[C@@](COc3ccccc3)(CC(=O)N3CCCCC3)C2)ccn1 585284965 KNFUKULQHMTANY-VWLOTQADSA-N 453.539 2.783 0 40 JFAB CC(C)CCN1CC(=O)NCCCCCOc2cccc(C(=O)NCCCN3CCOCC3)c2C1 643570615 GPBHGKBMKNGLAF-UHFFFAOYSA-N 488.673 2.666 0 40 JFAB CC(C)c1ccc(N(CC(=O)NC[C@@H]2CCCO2)C(=O)Cn2nnc(-c3cccs3)n2)cc1 887638 UITYQPJLTFIUEO-IBGZPJMESA-N 468.583 2.853 0 40 JFAB CCOC(=O)Cn1nnnc1CN(Cc1ccc(C)cc1)Cc1cc2ccc(OC)cc2[nH]c1=O 1373583 RTIASOVXEAHKEH-UHFFFAOYSA-N 476.537 2.597 0 40 JFAB COC(=O)c1ccc(CON2C(=O)C(=O)N(OCc3ccc(C(=O)OC)cc3)[C@@H]3CCCC[C@H]32)cc1 1761727 WYHNBLYSOKTSLL-FGZHOGPDSA-N 496.516 2.805 0 40 JFAB COC(=O)c1cccc(NC(=S)N[C@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5cccs5)n4)CO[C@H]23)c1 5398407 ANJJCWFNRORNSX-RAUXBKROSA-N 497.602 2.925 0 40 JFAB biogenic,in-vitro CCn1c(SCC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)nc2cc(S(N)(=O)=O)ccc21 8893931 NQHSJCWRTWAYIM-ZDUSSCGKSA-N 473.580 2.560 0 40 JFAB CCC(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3cc(OC)cc(OC)c3)CC2)cc1 8903491 PBEKXQUAASXLFB-UHFFFAOYSA-N 456.568 2.889 0 40 JFAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1nnc(C)n1-c1ccccc1 9119723 VZZYCXWLCIBSTE-UHFFFAOYSA-N 461.569 2.565 0 40 JFAB O=C(OCc1cc(=O)n2cc(Br)ccc2n1)c1ccc(S(=O)(=O)C(F)F)cc1 9253891 LQLMUPKSZOVMEV-UHFFFAOYSA-N 473.251 2.810 0 40 JFAB COc1ccc(N2C(SCC(=O)OCc3ccccc3)=N[C@@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1 9303537 JGWBVKZZTOOEFL-MJGOQNOKSA-N 476.576 2.522 0 40 JFAB O=C(C(=O)N1CCN(c2ncnc3scc(-c4ccc(Cl)cc4)c23)CC1)N1CCOCC1 9494803 IMRNIDQOSMZJSM-UHFFFAOYSA-N 471.970 2.519 0 40 JFAB O=C(CCNS(=O)(=O)c1ccc2c(c1)CCCC2)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 9513546 ZGAMCJYJRYZSDE-UHFFFAOYSA-N 482.606 2.741 0 40 JFAB CN(C)S(=O)(=O)c1ccc(C(=O)NC(=O)COC(=O)c2ccccc2Cc2ccccc2)cc1 9703732 YQTMUUNJOUWHNW-UHFFFAOYSA-N 480.542 2.641 0 40 JFAB CC(C)[C@@H](NC(=O)Cc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 9884268 OFULNSOCNKVYHX-JOCHJYFZSA-N 478.014 2.556 0 40 JFAB C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)C1=O 9949406 MVMSSWIRDBPTPE-VWLOTQADSA-N 490.541 2.550 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(NC(C)=O)cc3)C2)cc1OC 10059474 ACJGYFAEHPEUOX-INIZCTEOSA-N 461.540 2.702 0 40 JFAB CCOc1ccccc1CCCNC(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC 10111068 KYWQBXFYVWQIQF-UHFFFAOYSA-N 462.568 2.762 0 40 JFAB CCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Cl)c1OCC(=O)Nc1ccc(OC)cc1 10130484 HHOWUTCQIKZCDJ-UHFFFAOYSA-N 489.937 2.679 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(CNC(=O)CN2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc1 12569358 ZYBQQBGNNMXGBS-JOCHJYFZSA-N 487.622 2.942 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCN(C(=O)N4CCCC4)CC3)cc2)cc1 12822503 PSJGQUMRIIIFBQ-UHFFFAOYSA-N 470.595 2.794 0 40 JFAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc4c(=O)n5c(nc4c3)CCC5)CC2)c1C 12873776 MLVKBROGSHDISH-UHFFFAOYSA-N 494.617 2.723 0 40 JFAB O=C(NCc1ccc(CN2CCCC2)cc1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 12926050 QIYXXDSQXDLYPE-UHFFFAOYSA-N 456.612 2.640 0 40 JFAB CCCN(C(=O)[C@H](C)SCc1nc2sc(C)c(C)c2c(=O)[nH]1)[C@@H]1CCS(=O)(=O)C1 12979241 DCHHICCMNQLPJB-UONOGXRCSA-N 457.643 2.649 0 40 JFAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)[C@H](C)C(=O)N[C@@H]1CCCc2ccccc21 12991019 WUYLAOBZYDFSFK-KKLQWCBXSA-N 458.628 2.874 0 40 JFAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)CNC(=O)c2ccccc2OC(F)F)c1C 13061949 RRHXXDZDJGBSLO-CYBMUJFWSA-N 466.437 2.954 0 40 JFAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)NCc3ccc4c(c3)OCO4)c12 13101587 MCRNYNCZFCKTFX-INIZCTEOSA-N 468.535 2.635 0 40 JFAB O=S(=O)(Nc1ncccn1)c1ccc(NC(=S)N2CCN(C3CCCCC3)CC2)cc1 13325939 JRBXJUPODWCKMV-UHFFFAOYSA-N 460.629 2.925 0 40 JFAB COc1ccc([C@@H](c2nnnn2C[C@@H]2CCCO2)N2CCN(c3ccc(F)cc3)CC2)c(OC)c1 13504475 WEWILQSQNHJVCR-URXFXBBRSA-N 482.560 2.920 0 40 JFAB COc1ccc(OC)c(N(CC(=O)NCCCN2CCCC2)S(=O)(=O)c2ccccc2)c1 13668260 UHMNBFZIDDLFLO-UHFFFAOYSA-N 461.584 2.501 0 40 JFAB COc1ccc(CN(C(=O)c2ccc(OCC(=O)N3CCOCC3)c(OC)c2)C2CC2)cc1 14068553 JOGCFHMABGSOMR-UHFFFAOYSA-N 454.523 2.746 0 40 JFAB C[C@@H](OC[C@H](O)CN1CCN(S(=O)(=O)c2cccc(F)c2)CC1)c1ccc(Cl)cc1 14200868 ZDYHUAWDWKAAFB-OXQOHEQNSA-N 456.967 2.924 0 40 JFAB CCn1c(S[C@H](C(=O)N(C)C)c2ccccc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 17725820 QZNJRDKXNFXWED-NRFANRHFSA-N 488.635 2.999 0 40 JFAB CC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)OCC(=O)Nc1ccccc1C(=O)NC1CC1)(C3)C2 18062759 FVGGVHZGXRXBEI-PHBHNISSSA-N 453.539 2.536 0 40 JFAB CSCC[C@@H](NC(=O)COc1ccccc1)C(=O)O[C@H](C)C(=O)Nc1ccc(NC(C)=O)cc1 21621036 RSTZVMLXFOFDFH-IIBYNOLFSA-N 487.578 2.832 0 40 JFAB COc1cccc(-n2c(-c3cccc(S(=O)(=O)N(C)C)c3)nn(CN3CCOCC3)c2=S)c1 25460349 JFKRZCWTPBWAFV-UHFFFAOYSA-N 489.623 2.619 0 40 JFAB CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C(=O)[C@@H]1CC(=O)N(c2cccc(C)c2C)C1 40160374 LTBRPALHZGDCBA-QGZVFWFLSA-N 478.549 2.959 0 40 JFAB CCCc1ccc([C@H](C)N(CC(N)=O)C(=O)/C=C/c2ccc(OC)c(S(=O)(=O)NC)c2)cc1 48361960 AABPNLWQLFGBCO-SHRNQRGKSA-N 473.595 2.644 0 40 JFAB Cc1ccc(C)c(-c2cc3c(=O)n(CC(=O)N4CCN(c5ccccc5F)CC4)ncn3n2)c1 51317079 YTTBSQHQFQJEJA-UHFFFAOYSA-N 460.513 2.663 0 40 JFAB COC(=O)C[C@@H](NC(=O)CNS(=O)(=O)c1ccc(Br)s1)c1ccccc1Cl 62613293 ULVJMWQXPANJSJ-GFCCVEGCSA-N 495.804 2.863 0 40 JFAB COC(=O)C1=C(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)NC(=O)N[C@H]1c1cccc(Cl)c1 67689643 SNYHWEAYFZJAQW-QHCPKHFHSA-N 498.967 2.668 0 40 JFAB CCc1ccc(C(=O)N2CCN(C(=O)c3nnn4c3CO[C@@H](c3ccc(F)cc3)C4)CC2)cc1 97943497 IOFVABVKHWRRLM-JOCHJYFZSA-N 463.513 2.849 0 40 JFAB CCOC(=O)C1(c2ccc(NC(=O)COc3ccc(S(=O)(=O)NC(C)C)cc3)cc2)CC1 222632967 UHZVPKQFOPJFMH-UHFFFAOYSA-N 460.552 2.986 0 40 JFAB CNC(=O)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O 223296607 PYADWFGLSFPTBH-RUZDIDTESA-N 479.602 2.964 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O 223786935 CSSBRHQHOQWFKC-KRWDZBQOSA-N 479.574 2.544 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 224578887 RZCDBLQHLUMCCF-OAQYLSRUSA-N 497.564 2.683 0 40 JFAB Oc1nc2cc3c(cc2cc1[C@H](c1nnnn1Cc1ccccc1)N1CCN2CCC[C@H]2C1)OCCO3 253498971 IVFHQUJWUPNRMM-NBGIEHNGSA-N 499.575 2.616 0 40 JFAB Cc1cc(Nc2cc(N3CCN(C)CC3)nc(C[C@H]3CCN(C(=O)C4CCCC4)C3)n2)[nH]n1 257236947 HEMZIIONDJOMGS-GOSISDBHSA-N 452.607 2.585 0 40 JFAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 260860938 BDSSPGBSYLIDHO-ROUUACIJSA-N 463.575 2.924 0 40 JFAB CS(=O)(=O)N1CCC[C@H](c2nc(C(=O)N3CCC(N4CCCCC4)CC3)c3ccccn23)C1 306134432 NNBFHJYJUPMXCJ-IBGZPJMESA-N 473.643 2.564 0 40 JFAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc4c(c3)OCO4)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC 408934612 CRCYZGBROOBYLK-WQLLJXGDSA-N 498.944 2.799 0 40 JFAB Cc1cc(OC[C@@]2(O)COCCN(CC3(O)CCN(c4ccccc4C)CC3)C2)ccc1F 585283018 OQZVLCOAEWATHE-SANMLTNESA-N 458.574 2.916 0 40 JFAB COc1ccc(C(=O)N2CCC[C@@H](c3nc(=O)c4nnn(Cc5ccc(F)cc5)c4[nH]3)C2)cc1 1334631 IBNZIWDWHMOWGX-QGZVFWFLSA-N 462.485 2.730 0 40 JFAB Cc1cc(=O)oc2cc(O[C@@H](C)C(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12 2138191 KVDDDSCQLKBLQF-RNODOKPDSA-N 450.447 2.868 0 40 JFAB biogenic O=C1C[C@@H](N2CCN(S(=O)(=O)c3ccccc3F)CC2)C(=O)N1c1cccc(Cl)c1Cl 2623521 OYHVINDQSICESL-MRXNPFEDSA-N 486.352 2.771 0 40 JFAB O=C(COC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)NCc1cccs1 2630467 CNBMFTVFZPDFAZ-UHFFFAOYSA-N 488.543 2.793 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3Cc4ccccc4CN3C(=O)c3ccco3)CC2)cc1 2649627 ZIUKTRZHWHXEQI-HSZRJFAPSA-N 493.585 2.688 0 40 JFAB CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccccc3OC)CC2)cc1 3330202 DHRUAMQXGMIMHT-QGZVFWFLSA-N 452.598 2.904 0 40 JFAB CCOC(=O)c1[nH]c(COC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)c(C(=O)OCC)c1C 4195312 HKMRCMJMNAXBRM-QGZVFWFLSA-N 456.495 2.768 0 40 JFAB O=C(Nc1ccccc1C(=O)N1CCCC1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 8936700 CCPFDQBIBRABQX-UHFFFAOYSA-N 477.970 2.849 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NCC(=O)N2CCc3ccccc32)c1 9120146 IDPCGOIAMGFQJT-UHFFFAOYSA-N 472.611 2.555 0 40 JFAB Cc1ccc2c(CC(=O)N(C[C@H]3CCCO3)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)coc2c1 9125696 JWTCIFGDWVYANH-HXUWFJFHSA-N 488.544 2.976 0 40 JFAB O=C(COC(=O)CSc1nnc(-c2ccc(Cl)cc2)o1)Nc1ccc2[nH]c(=O)[nH]c2c1 9126211 BAOVQRSNSVVLOF-UHFFFAOYSA-N 459.871 2.834 0 40 JFAB O=C(CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 9317012 XZTOHZFXJFKXJQ-VWLOTQADSA-N 496.589 2.583 0 40 JFAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCCO3)C1=O 9337436 IESYOGXNTKSDGP-VWLOTQADSA-N 475.505 2.666 0 40 JFAB O=C(NCCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)c1ccccc1Cl 9376785 PBCLVTKOVJVFQO-UHFFFAOYSA-N 476.407 2.708 0 40 JFAB CCOC(=O)c1c(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)sc2c1CCN(C(C)=O)C2 9383197 XIHQATXRACDPMR-UHFFFAOYSA-N 469.519 2.735 0 40 JFAB Cn1c(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)nnc1C(F)(F)F 9507402 XIFOMVADVRZVFT-UHFFFAOYSA-N 463.507 2.739 0 40 JFAB CC1CCN(C(=O)Cn2cc(S(=O)(=O)CC(=O)NCc3ccccc3)c3ccccc32)CC1 9519887 ASHRXFVOVBAEBR-UHFFFAOYSA-N 467.591 2.990 0 40 JFAB COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)nn(CN2C[C@@H](C)C[C@@H](C)C2)c1=S)OC 9539999 POIYOFHVVFGCTC-CALCHBBNSA-N 497.687 2.886 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NS(=O)(=O)c1cccc(Cl)c1Cl 9612385 YJZZNDAZKFXMGG-UHFFFAOYSA-N 481.379 2.824 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)NCCc2ccc(F)cc2)cc1 9744845 LVQUUGNVKWPDMP-OAQYLSRUSA-N 475.586 2.543 0 40 JFAB COc1ccc(CNC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2cc(C)ccc2C)cc1 9749108 NUTNMOAOAVYHIA-NRFANRHFSA-N 487.622 2.678 0 40 JFAB O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N(c1ccccc1)[C@H]1C=CS(=O)(=O)C1 9833837 ZAXCBXKVRNRJID-FQEVSTJZSA-N 460.577 2.819 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(c4ccccc4F)CC3)C2)cc1C 9974580 QSTPQLUMTLVOTC-IBGZPJMESA-N 475.586 2.892 0 40 JFAB CC(=O)OC[C@@H]1O[C@@H](Sc2ccc(Cl)cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 12364542 FDRTYADXAMZRMR-WPVAHCMFSA-N 474.915 2.515 0 40 JFAB CC(C)(C)c1ccc(-c2cc(C[C@H]3CNCC[C@H]3CC(=O)NCCN3CCNC3=O)no2)cc1 12482377 UZUPDKIMGAMQGY-PMACEKPBSA-N 467.614 2.939 0 40 JFAB biogenic,in-vitro C[C@@H](Sc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1)C(=O)NCCC1=CCCCC1 12557581 CXGRTTZYPHIHHB-QGZVFWFLSA-N 452.646 2.505 0 40 JFAB C[C@@H]1CCCC[C@]12NC(=O)N(CN1CCN(S(=O)(=O)c3ccc4ccccc4c3)CC1)C2=O 12632942 NRUWMYROCCQBFQ-KOSHJBKYSA-N 470.595 2.604 0 40 JFAB O=C(c1ccco1)N1CCN(c2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)CC1 13037890 WVGPKFMAUHFCTF-UHFFFAOYSA-N 463.519 2.986 0 40 JFAB COc1ccc([C@H](CNC(=O)c2cccc(S(=O)(=O)N(C)C(C)C)c2)N2CCOCC2)cc1 13070295 IFYSGASGCSOGNB-QHCPKHFHSA-N 475.611 2.527 0 40 JFAB O=C(CN(Cc1cccs1)C[C@H]1CCCO1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 13163898 RXFFZLARQMMWEV-QGZVFWFLSA-N 499.605 2.540 0 40 JFAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)NCc1nnc2ccccn12 14180232 RAPFWQBRBCOQCT-QGZVFWFLSA-N 467.530 2.714 0 40 JFAB COc1ccc(CC(=O)N[C@@H]2CC[C@@H]3CCCC[C@@H]3C2)cc1S(=O)(=O)N1CCOCC1 14249727 XBLUMUFHYPZMOE-XUVXKRRUSA-N 450.601 2.734 0 40 JFAB CCCCOC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2OC)cc1 15631591 ZCXYSHUVTVJLDL-UHFFFAOYSA-N 476.551 2.925 0 40 JFAB COc1ccc2nc(NC(=O)/C=C/c3ccc(S(=O)(=O)N4CCOCC4)cc3)sc2c1 16091222 RRVKHXISRHJCBH-RUDMXATFSA-N 459.549 2.978 0 40 JFAB COC(=O)CN1C(=S)N(c2ccc(Cl)cc2)C(=O)[C@@H]1CC(=O)Nc1ccc(OC)cc1 18190513 ZCAABZBUFFPBIS-KRWDZBQOSA-N 461.927 2.853 0 40 JFAB O=C(COCC(=O)N1CCN(c2ccccn2)CC1)Nc1ccc(OCc2ccccc2)cc1 18266048 HWKFAUBIFIAPBV-UHFFFAOYSA-N 460.534 2.965 0 40 JFAB O=C(COc1ccc(F)cc1)Nc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs1 19898589 MVNFYHQDAIOUHD-UHFFFAOYSA-N 477.539 2.988 0 40 JFAB COCCn1nnnc1[C@@H](c1cc2cc(C)c(C)cc2[nH]c1=O)N1CCN(c2ccccc2F)CC1 19973221 MBGFMYGAQZPUAQ-XMMPIXPASA-N 491.571 2.829 0 40 JFAB CCn1c(S[C@H](C)C(=O)N2CCN(Cc3ccccc3)CC2)nc2cc(S(N)(=O)=O)ccc21 22024304 HNVQXCKXUGITQK-QGZVFWFLSA-N 487.651 2.529 0 40 JFAB CCOC(=O)N1CCN([C@H](c2ccc(OC)c(OC)c2)c2c(O)cc(C)n(CC)c2=O)CC1 22697325 ZNMRHXXZIQHBBC-JOCHJYFZSA-N 459.543 2.763 0 40 JFAB CC(C)c1c(C(=O)NCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cnn1-c1ccc(C(F)(F)F)cn1 25006797 GFSYZHGQQPGBBJ-UHFFFAOYSA-N 487.442 2.948 0 40 JFAB COc1ccc([C@@H](CNC(=O)[C@H](CCSC)NC(=O)c2ccccc2)N2CCOCC2)cc1 29993585 CNPKORCIJQVNEL-XZOQPEGZSA-N 471.623 2.736 0 40 JFAB Cc1ccc(-c2csc3ncn(CCC(=O)OCCN4C(=O)NC(C)(C)C4=O)c(=O)c23)cc1 30796251 QQLATYWLGNTBCX-UHFFFAOYSA-N 468.535 2.697 0 40 JFAB Cc1cc(NC(=O)CN2CCN(C(=O)C3C[C@@H]4CC[C@H](C3)C43SCCS3)CC2)no1 32859853 PQWBPICORDUBTP-ALOPSCKCSA-N 450.630 2.678 0 40 JFAB CN(CC(=O)N1CCC(C(=O)Nc2ccc(Cl)cn2)CC1)S(=O)(=O)c1ccc(Cl)cc1 40148933 UPKKOWRLCRUUCP-UHFFFAOYSA-N 485.393 2.886 0 40 JFAB COc1cccc([C@H]2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)CCC(=O)O)c1OC 57015397 XBVAUGGBRBJGGA-GOSISDBHSA-N 475.523 2.618 0 40 JFAB COC(=O)c1ccc(NC(=O)Cn2c(=O)n(Cc3ccccc3OC)c(=O)c3sccc32)cc1 67205601 WNEBMGIQTWVXBD-UHFFFAOYSA-N 479.514 2.707 0 40 JFAB CCOC(=O)N1CCC(NC(=O)CCn2ccn3nc(-c4ccc(C)c(C)c4)cc3c2=O)CC1 67260925 TWFQWLMYHXBFIC-UHFFFAOYSA-N 465.554 2.907 0 40 JFAB CCOC(=O)C1=NN(c2ccc(Br)cc2)[C@H]2C(=O)N(c3ccccc3OC)C(=O)[C@H]12 100563796 HXAGEFPXZWAYMF-SJLPKXTDSA-N 472.295 2.755 0 40 JFAB COc1ccc(C(=O)O[C@H](C)C(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)cc1S(=O)(=O)NC1CC1 102445422 TZGCDAOSRVOFHY-OIPACUDHSA-N 452.573 2.622 0 40 JFAB CCOC(=O)Cc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)c(OC)c3)C2)cc1 222573011 GGYJGMPECMWQIS-SFHVURJKSA-N 490.578 2.849 0 40 JFAB Cc1ccc(OCCNC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1Cl 224144336 JPJQKKKKHISUOW-UHFFFAOYSA-N 452.960 2.787 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 224718372 TVDWFUKWBAMGFL-SFHVURJKSA-N 463.575 2.844 0 40 JFAB COc1ccc(CNS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)cc1OC 225162239 QHZAUNUCOOZGSP-UHFFFAOYSA-N 468.944 2.940 0 40 JFAB CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 225446316 XRCVCMDXVACUOQ-HSZRJFAPSA-N 473.639 2.992 0 40 JFAB CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 225667196 XWBDWOKCKYSFMK-INIZCTEOSA-N 491.997 2.674 0 40 JFAB COc1ccc(CCN2C(=O)[C@H](CCC(=O)NC[C@H]3CCCN4CCCC[C@H]34)N=C2O)cc1OC 252550869 SZJRKITVRBMKNW-QHAWAJNXSA-N 486.613 2.532 0 40 JFAB CCc1nc(C)c(CN2CCO[C@@](COc3ccc(Cl)cc3)(CC(=O)N3CCOCC3)C2)[nH]1 257231064 GFBBECZIGDZULG-DEOSSOPVSA-N 477.005 2.833 0 40 JFAB COc1ccc(C(=O)N2CCN(Cc3ccccc3)C[C@@H]2C(N)=O)cc1NCc1ccncc1 257311984 ULXCXMMIAABLHZ-HSZRJFAPSA-N 459.550 2.514 0 40 JFAB COc1cc(NC(=O)[C@H](C)NS(=O)(=O)c2ccc(OC)c(OC)c2)c(OC)cc1Cl 408591076 IQXUVVSFNCREAB-NSHDSACASA-N 458.920 2.680 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)cc3O)c(=O)n2[C@@H]1c1ccccc1OC(C)C 408829017 WUCMZGCMUHWGTN-YOKWNPFVSA-N 494.569 2.997 0 40 JFAB Cc1cc(Br)cc(C)c1NC(=O)CSc1nnc(CN2CCOCC2)n1C 409210746 KXZBRGCRQYFMIS-UHFFFAOYSA-N 454.394 2.757 0 40 JFAB CC1CCN(C(=O)C2CCN(C(=O)[C@H]3CCCN(C(=O)c4ccc5n[nH]cc5c4)C3)CC2)CC1 511833025 DHKGGSYUMKQIEZ-NRFANRHFSA-N 465.598 2.912 0 40 JFAB CC(=O)N1CCN(Cc2cccc(OCCn3cc(C)cn3)c2)C[C@](O)(COc2ccc(F)cc2)C1 585280438 NOGDKMNBDJMYDB-HHHXNRCGSA-N 496.583 2.884 0 40 JFAB COc1ccc2cc(C(=O)N3CCC4(CCCCOCCCNC(=O)[C@H](C)NC4=O)CC3)[nH]c2c1 643564195 VNYJWFISLMJUNL-SFHVURJKSA-N 484.597 2.610 0 40 JFAB CCCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc2c1c(=O)n(C)c(=O)n2C 880809 GPGRAFHSCHIRPB-UHFFFAOYSA-N 455.462 2.593 0 40 JFAB COc1ccc(C(=O)N2CCN(c3ccc(C(C)=O)cc3)CC2)cc1S(=O)(=O)N1CCCC1 9121279 FNBJVEADZUGIHR-UHFFFAOYSA-N 471.579 2.645 0 40 JFAB CS(=O)(=O)c1ccc(Cl)c(NC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccccc2)c1 9125635 NDGBXJXJQRUTRF-SFHVURJKSA-N 456.973 2.925 0 40 JFAB CN(Cc1nc(-c2ccccc2)no1)C(=O)CN(C)S(=O)(=O)c1ccc(Br)cc1 9190085 JIPWDPSINGBKGP-UHFFFAOYSA-N 479.356 2.778 0 40 JFAB COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)Nc3ccn(Cc4ccc(C)cc4)n3)=C2)cc1 9290062 QRZWLAOEQUUYLA-UHFFFAOYSA-N 465.535 2.750 0 40 JFAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)[C@@H](C)N1C(=O)c2ccccc2C1=O 9403016 XPEDBLZJUQHRQI-MRXNPFEDSA-N 467.522 2.944 0 40 JFAB O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)N1CCN(c2ccccc2F)CC1 9716248 ODEHWNGBPDIZFA-UHFFFAOYSA-N 472.520 2.970 0 40 JFAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N(C2CCCC2)[C@@H]2CCS(=O)(=O)C2)C1=O 9948785 GVESYPGXZJBTJV-BWKNWUBXSA-N 483.590 2.565 0 40 JFAB Cc1cc(N2C(=O)CCS2(=O)=O)cc(C)c1S(=O)(=O)Nc1cccc(Br)c1 11906448 HHSNEHKQTVXJTK-UHFFFAOYSA-N 473.370 2.933 0 40 JFAB COCCCNC(=O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl 12552933 LUUUCFYRWPYRKL-UHFFFAOYSA-N 451.976 2.617 0 40 JFAB COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)nn(CN2C[C@@H](C)C[C@H](C)C2)c1=S)OC 12563916 POIYOFHVVFGCTC-IRXDYDNUSA-N 497.687 2.886 0 40 JFAB CCOC(=O)c1c(N)sc(C(=O)N(C)C)c1CN(C)CC(=O)Nc1ccccc1Cl 13061832 SFSLLJPONYXWIW-UHFFFAOYSA-N 452.964 2.933 0 40 JFAB C[C@]1(c2cccc3ccccc23)NC(=O)N(Cc2cccc(S(=O)(=O)N3CCOCC3)c2)C1=O 13101273 QQIPTBSNADUFTK-RUZDIDTESA-N 479.558 2.828 0 40 JFAB C[C@H]1C[C@@H](C)CN(C(=O)[C@@H](C)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)C1 13117958 ZLGIONFSYQCDML-IXDOHACOSA-N 461.550 2.905 0 40 JFAB NS(=O)(=O)c1ccc(NC(=O)CSc2ccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)cc2)cc1 13579732 ZPUDBLVKVZXRQD-RTBURBONSA-N 471.560 2.520 0 40 JFAB CCN1CCN([C@H](c2cc3cc(C)cc(C)c3[nH]c2=O)c2nnnn2Cc2ccccc2)CC1 19940298 AIROIYAWDGZBFN-XMMPIXPASA-N 457.582 2.907 0 40 JFAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccncc2)cc1Cl 20006061 NBDAPHVMSBSMKW-HXUWFJFHSA-N 459.955 2.950 0 40 JFAB CCc1nnc(NC(=O)CCC(=O)N2CCN(Cc3cc(Cl)ccc3OC)CC2)s1 20439795 UGYNCNDGVWSRQQ-UHFFFAOYSA-N 451.980 2.826 0 40 JFAB COc1cccc(CCC(=O)N2CCN(Cc3nc4sc(C)c(C)c4c(=O)[nH]3)CC2)c1OC 23864577 XHIPNBLDVPSGBK-UHFFFAOYSA-N 470.595 2.896 0 40 JFAB O=C(C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1)N1CCN(Cc2ccccc2)CC1 24609844 MILRTXJEHRNFLE-UHFFFAOYSA-N 459.587 2.712 0 40 JFAB O=c1cc(N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)nc2sc(-c3ccccc3)nn12 32996214 YFYUJHWWSKFNMB-UHFFFAOYSA-N 489.529 2.607 0 40 JFAB CCOC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2OC)cc1Cl 38753466 IIUOFRWZFSETED-UHFFFAOYSA-N 482.942 2.799 0 40 JFAB CCN(CC)[C@H](CNC(=O)N1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1)c1ccccc1 59264539 UWCQCDRBBKQMLF-HSZRJFAPSA-N 462.598 2.833 0 40 JFAB COc1ccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5[C@@H](C4=O)[C@H]4C=C[C@H]5C4)c3)CC2=O)cc1 100398912 JKPKOMYUURAMBY-YTVFBIFFSA-N 472.497 2.965 0 40 JFAB COC(=O)c1c(NC(=O)COC(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)sc2c1CCCCC2 102128929 HFKHVTRBEKYXMI-GASCZTMLSA-N 488.562 2.627 0 40 JFAB CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 222412980 VWWHENADHLXEPD-INIZCTEOSA-N 451.976 2.578 0 40 JFAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 225210740 LJXZFLWLLBSKCJ-LJQANCHMSA-N 491.997 2.818 0 40 JFAB O=C(CN1C[C@@H](c2ccc(F)c(F)c2)[C@@]2(CCCC(=O)N2)C1)NCCc1nc2ccccc2[nH]1 257321473 WBVMANWCXFYBPP-SSOJOUAXSA-N 467.520 2.638 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)C2)cc1 260830693 GVHOSGKBJSGYEN-SJLPKXTDSA-N 460.552 2.745 0 40 JFAB CCS(=O)(=O)N1C[C@H](C(=O)NCc2cccc(CN3CCCCC3)c2)Oc2ccccc21 260899786 PXLFACVDDMBGOQ-HSZRJFAPSA-N 457.596 2.906 0 40 JFAB COC(=O)c1cc(NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)cc(C(=O)OC)c1 408616320 GEWLTFKTZIGGEM-UHFFFAOYSA-N 489.333 2.971 0 40 JFAB COc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1I 409201536 MBMHKVBLMKDVOM-OQLLNIDSSA-N 495.248 2.970 0 40 JFAB CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)Cn3nnc4ccccc43)CCO2)C1=O 643555831 DBMCKNRFYWOYMG-HHHXNRCGSA-N 491.592 2.683 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc(Br)o2)cc1 3318914 ZZZGHEBWCNNESQ-UHFFFAOYSA-N 459.318 2.868 0 40 JFAB COC(=O)C1=C(CS(=O)(=O)c2cc(Cl)ccc2OC)NC(=O)N[C@@H]1c1ccccc1 8603494 MRJYOHSFYMLTHU-GOSISDBHSA-N 450.900 2.604 0 40 JFAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCN(C(=O)N4CCCCC4)CC3)c2)cc1 8746726 YEAXQWLMMOHNEN-UHFFFAOYSA-N 486.594 2.860 0 40 JFAB CCOC(=O)C1=NN(c2ccc(OC)cc2)[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]12 8771289 RYGPBIPYYIMQGX-FUHWJXTLSA-N 472.295 2.755 0 40 JFAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CN(Cc3ccco3)Cc3ccco3)CC2)cc1 8883616 QXJDDYTVJAKSKQ-UHFFFAOYSA-N 485.562 2.611 0 40 JFAB CC[C@@H](C)[C@@H](NC(=O)CNC(=O)COc1ccc2c(-c3ccc(OC)cc3)cc(=O)oc2c1)C(=O)O 8971123 LQKWEGDBQPZZOO-SGANQWHYSA-N 496.516 2.579 0 40 JFAB biogenic COc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)NC[C@H]3CCCO3)CC2=O)c(OC)c1 9095559 YYWQJPVCDKXZLZ-FUHWJXTLSA-N 467.522 2.604 0 40 JFAB O=c1[nH]c(=O)n(Cc2ccccc2)c2nc(-c3ccc4c(c3)OCCO4)n(C[C@H]3CCCO3)c12 9506917 AHTCASQLHDXYGN-GOSISDBHSA-N 460.490 2.552 0 40 JFAB COc1ccc(NC(=O)Cc2nnc(SCC(=O)N3CCN(c4ccc(F)cc4)CC3)n2C)cc1 9526189 ZKLMXQMNCGVLQT-UHFFFAOYSA-N 498.584 2.585 0 40 JFAB O=C(CSc1nnc(-c2cccnc2)n1C1CC1)N1CCN(C(=O)c2cccs2)CC1 9608820 ZFBNZHFDOIJPEV-UHFFFAOYSA-N 454.581 2.813 0 40 JFAB C[C@@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)c2ccc(N3CCCC3=O)cc2)C1=O 9663369 ADXJYHXXBFUUFQ-VWLOTQADSA-N 463.490 2.625 0 40 JFAB CCN(CC)CCn1c2c(c(SCC(=O)Nc3ccc(NC(C)=O)cc3)nc1=O)CCC2 9745519 AEOIEBWFZBXYQL-UHFFFAOYSA-N 457.600 2.763 0 40 JFAB COc1cccc(CNC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2ccc(F)c(C)c2)c1 9748521 VBJSSAKJMIMJSB-IBGZPJMESA-N 491.585 2.509 0 40 JFAB CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1OCC(=O)Nc1ccc(C(=O)OC)cc1 9761839 ZOPXYHCEDVTGGD-UHFFFAOYSA-N 465.462 2.522 0 40 JFAB COc1cc(CNC(=O)[C@H](C)NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc(OC)c1OC 9888354 XTZOGDJDICIPEI-HNNXBMFYSA-N 464.584 2.993 0 40 JFAB Cc1ccc(NC(=O)Cn2nc3c(=O)n(-c4ccc(Br)cc4)ccn3c2=O)cc1C 12414662 SUADAHILVJDOFK-UHFFFAOYSA-N 468.311 2.665 0 40 JFAB CC(=O)NCc1ccc(C(=O)COC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)o1 12529269 FXELRHSTACFLHD-HOTGVXAUSA-N 476.551 2.622 0 40 JFAB CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C(=O)c4nccn4C)cc3)CC2)cc1 12603418 LWMHDTMRVSAIRY-UHFFFAOYSA-N 494.573 2.893 0 40 JFAB O=C(NC1CC1)c1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)c1 12676182 XMYKZJNXCXGNBG-UHFFFAOYSA-N 499.589 2.780 0 40 JFAB O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)Nc1ccccc1Br 12877879 QXOAWUZWXRIOFJ-UHFFFAOYSA-N 478.412 2.883 0 40 JFAB Cc1ccc(N(CC(=O)NCc2ccco2)C(=O)CNS(=O)(=O)c2ccc(Cl)cc2)cc1 13503246 REYLBJNXMDAJDV-UHFFFAOYSA-N 475.954 2.869 0 40 JFAB CCOc1ccccc1[C@@H](C(=O)NCCOC)N(C(=O)Cn1nnc2ccccc21)c1cccnc1 13509208 IRRAKWPFCLYKAJ-VWLOTQADSA-N 488.548 2.762 0 40 JFAB O=C(N[C@@H](Cc1ccccc1)C(=O)O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 13784767 NBJDZVUCKQAJHG-UKQGIEBLSA-N 458.470 2.998 0 40 JFAB C[C@@]1(c2ccc(Br)cc2)NC(=O)N(CC(=O)Nc2ccc(N3CCCC3=O)cc2)C1=O 14162266 VGVXUMCYJSEGCH-QFIPXVFZSA-N 485.338 2.982 0 40 JFAB CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)cc1 14184825 IBZHZIKIUPDDNE-KKSFZXQISA-N 473.551 2.677 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(O)c3)c(=O)n2[C@@H]1c1ccccc1 14257306 RTPADNMPRJMLIW-UBXANZILSA-N 450.516 2.513 0 40 JFAB COCCCN(C(=O)Cc1c(C)nc2ccccc2c1C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 14620448 SPTFPQUTXGXORX-UHFFFAOYSA-N 467.570 2.552 0 40 JFAB CCn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1S[C@@H](C)C(=O)Nc1nccs1 15019854 NRKFQDYWRYPBIS-ZDUSSCGKSA-N 466.614 2.840 0 40 JFAB COc1ccccc1NC(=O)Cn1c(=O)n(CCCCC(=O)NC(C)C)c(=O)c2ccccc21 16840202 JBRSHKYRISKXMW-UHFFFAOYSA-N 466.538 2.505 0 40 JFAB O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1C[C@@H]1CCCO1)N1CCc2ccccc2C1)OCO3 20080806 HBZWGWGVYPXUBG-CYFREDJKSA-N 486.532 2.570 0 40 JFAB COC(=O)c1cc(NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)N(C)C)ccc1Cl 20244881 LPXQUGJGFGGCFY-UHFFFAOYSA-N 453.948 2.995 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)CN2CCN(Cc3ccccc3)CC2)c1 22926505 JEHSVUMWZYYGGJ-UHFFFAOYSA-N 458.628 2.782 0 40 JFAB O=C(CSc1nnc(N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)s1)Nc1ccccc1 23141679 MVHFPSRQUCMLOO-LJQANCHMSA-N 497.602 2.758 0 40 JFAB COc1cc(C(=O)N2CCN(c3nc(C(C)C)nc4c(C)nn(C)c34)CC2)cc(OC)c1OC 28557681 GRTHSHOORWRPLM-UHFFFAOYSA-N 468.558 2.783 0 40 JFAB CN(C)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)cn1 30117503 FFZGPNGOYYJERG-UHFFFAOYSA-N 465.579 2.911 0 40 JFAB Cc1cccc(NC(=O)CCN2C(=O)[C@H]3[C@@H]4C[C@@H]([C@@H]5Sc6[nH]c(=O)sc6C=C45)[C@H]3C2=O)c1 32598020 HLKYYESPTLHTQY-GLGHREOXSA-N 467.572 2.882 0 40 JFAB CCOC(=O)N1CCC(NC(=O)[C@H](NC(=O)c2ccccc2Br)C(C)C)CC1 33028323 CRPAPDXLBNUGIT-QGZVFWFLSA-N 454.365 2.941 0 40 JFAB O=S(=O)(N1CCCCC1)N1CCN(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)CC1 36391909 NARYOBAFVJOQOZ-UHFFFAOYSA-N 459.494 2.604 0 40 JFAB CCCN(CC(=O)c1c(N)n(CCC)c(=O)[nH]c1=O)[C@@H](C)c1ccccc1Br 40122955 KWMPVVLHZBUTME-ZDUSSCGKSA-N 451.365 2.947 0 40 JFAB O=C(Nc1nncs1)[C@@H]1CCCN(c2nc(CN3CCOCC3)nc3sc4c(c23)CCC4)C1 40151400 YSLVLDLNCBNBGD-CQSZACIVSA-N 485.639 2.719 0 40 JFAB Cc1cccc(C(C)C)c1NC(=O)CS(=O)(=O)c1nnc(N2CCOCC2)n1CC(C)C 40152174 MKMLBWHPTZOCHG-UHFFFAOYSA-N 463.604 2.615 0 40 JFAB Cc1ccc(Cn2c(=O)c3ccccc3n(CC(=O)Nc3ccc4c(c3)OCCO4)c2=O)cc1 40478483 MVZMIJWARTUJRS-UHFFFAOYSA-N 457.486 2.930 0 40 JFAB Cc1cc2cc([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCC(O)CC3)c(=O)[nH]c2cc1C 57589936 OCSAPAGHQVEJIV-QHCPKHFHSA-N 462.529 2.865 0 40 JFAB Cc1ccc(S(=O)(=O)c2c[nH]c3c(S(=O)(=O)c4ccc(Cl)cc4)cnn3c2=N)cc1 101411456 MBSGODSXVAPHJD-UHFFFAOYSA-N 462.940 2.769 0 40 JFAB CC(=O)[C@H]1[C@@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3c[nH]nc3-c3ccccc3)c(=O)n12 101619547 LZNSQADIXDQQRT-YMQPGFPGSA-N 456.527 2.665 0 40 JFAB Cc1ccccc1[C@H]1c2sc(=O)[nH]c2S[C@@H]2[C@H]3C[C@@H]([C@@H]4C(=O)N(CCC(=O)O)C(=O)[C@H]43)[C@H]12 169683349 QSFRAHJSAUCHEZ-YWRKMKSESA-N 470.572 2.693 0 40 JFAB Cc1cccc(OCCNC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)c1 223772857 BZELOEZXXWKOFV-UHFFFAOYSA-N 488.347 2.561 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 223980041 SLHNVNLKGWSKSB-INIZCTEOSA-N 482.002 2.668 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 225194801 IWIDCJJIPCWAML-MRXNPFEDSA-N 451.976 2.578 0 40 JFAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CN(C)[C@H]2CCS(=O)(=O)C2)cc1OC 245236994 ALOGMWJQWSTSCE-WMZOPIPTSA-N 477.608 2.562 0 40 JFAB COCCC(=O)N1CCC(COc2cccc(Cl)c2)(CC(=O)N2CCN(C)CC2)CC1 257261253 LGKLFFDLGZWKME-UHFFFAOYSA-N 451.995 2.528 0 40 JFAB COc1ccc(C)cc1N(CC(=O)N1CCN(c2cccc(Cl)c2)CC1)S(C)(=O)=O 409126413 OUGFHVXYPXGOID-UHFFFAOYSA-N 451.976 2.772 0 40 JFAB Cn1ccnc1[C@@H](NC(=O)NCc1cccc(CN2CCC[C@@H](C(N)=O)C2)c1)c1ccccc1F 519450235 XBLUGLFNZUPBHS-OFNKIYASSA-N 478.572 2.845 0 40 JFAB COc1ccccc1NC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(C)cc1 930495 DWMQJFRYGQPWGO-UHFFFAOYSA-N 479.562 2.530 0 40 JFAB COc1ccc2cc(CN(Cc3cccnc3)Cc3nnnn3Cc3ccco3)c(=O)[nH]c2c1 1373027 WBDAGPYGXBLSFP-UHFFFAOYSA-N 457.494 2.762 0 40 JFAB CCc1cc(=O)oc2cc(OCC(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12 2131604 RVXNBVPPMWIQFM-FQEVSTJZSA-N 450.447 2.733 0 40 JFAB biogenic COc1ccc(CNC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)cc1 2658586 SZCWAXZUNZTOHX-UHFFFAOYSA-N 480.542 2.920 0 40 JFAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NCCC3=CCCCC3)n2N)c1 3294441 JOMBFEWKOQFQCN-UHFFFAOYSA-N 492.671 2.788 0 40 JFAB COC(=O)[C@@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3ccc(C(F)(F)F)cc3)c(=O)n12 8892196 VUAAVCRHCIHOHE-PTLRMSDHSA-N 474.460 2.878 0 40 JFAB O=C(CN1CSCC1=O)Nc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1 8966098 QUDQKSHHALLNDS-UHFFFAOYSA-N 473.620 2.801 0 40 JFAB C[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)c1ccc(S(N)(=O)=O)cc1 9119513 UUXYRAJMEJYKBF-AWEZNQCLSA-N 486.015 2.653 0 40 JFAB CCOc1ccc2nc(COC(=O)c3cc(OC)c(OC)c(OC)c3)c(C(C)=O)[n+]([O-])c2c1 9345966 KJCRZCFHJCDGAW-UHFFFAOYSA-N 456.451 2.852 0 40 JFAB O=C(C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)N1CCN(c2ccccc2)CC1 9379187 ANFUEIQFZBZPMO-UHFFFAOYSA-N 485.606 2.597 0 40 JFAB C[C@H]1CCCC[C@H]1NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl 9438521 IJRNGRCMTOTLFP-SUMWQHHRSA-N 493.409 2.866 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 9469839 LHJUYCWUVXJZLT-UHFFFAOYSA-N 498.527 2.681 0 40 JFAB COC(=O)c1ccc(CNC(=O)[C@H](CCSC)NS(=O)(=O)c2ccc(Cl)cc2)cc1 9507663 VHEJYCAENXZRNV-SFHVURJKSA-N 471.000 2.843 0 40 JFAB COc1ccc(NC(=O)CSc2nc(C3CCCCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1OC 9517463 AMAORVPHWFFOLG-UHFFFAOYSA-N 499.593 2.823 0 40 JFAB NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCCCC3)cc1 9631042 CZNAHALNBRNZRG-UHFFFAOYSA-N 453.520 2.947 0 40 JFAB in-vitro CSCC[C@@H](C(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)N1C(=O)c2ccccc2C1=O 9662605 NCFDPFQGTZOART-FQEVSTJZSA-N 487.603 2.828 0 40 JFAB COc1ccc(CC[C@@]2(C)NC(=O)N(CC(=O)Nc3ccc4c(c3)OCCCO4)C2=O)cc1 9711964 MLHUPIFXNUXUQX-XMMPIXPASA-N 453.495 2.738 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N(C)C)c(NC(=O)c2[nH]c(C)c(C(=O)OC)c2C)c1 9834170 QDEKRZHBCDAEHU-UHFFFAOYSA-N 450.561 2.767 0 40 JFAB O=C(CS(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1 10034817 NKUNVNQCFBPUAC-UHFFFAOYSA-N 458.561 2.620 0 40 JFAB Cc1cc(OCC(=O)NCC(=O)N2CC[C@@]3(O)CCCC[C@@H]3C2)c2c3c(c(=O)oc2c1)CCCC3 11867060 NAMYCQKRVPMNPE-CLYVBNDRSA-N 482.577 2.629 0 40 JFAB biogenic O=C(COC(=O)Cc1cccc2ccccc12)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 12616968 OCJMQUAZZIFTAP-UHFFFAOYSA-N 468.531 2.585 0 40 JFAB O=C(Cn1c(-c2ccccc2)cc2ccccc21)N1CCN(S(=O)(=O)N2CCCC2)CC1 12637543 IFVOZYICDHSUED-UHFFFAOYSA-N 452.580 2.793 0 40 JFAB CCOc1cc2c(cc1CNC(=O)c1ccc(OC)c(S(=O)(=O)NC3CC3)c1)O[C@H](C)C2 13165383 QMUNOXMNWZLQPP-CQSZACIVSA-N 460.552 2.788 0 40 JFAB CSCC[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1)C(=O)Nc1ccccc1 13624034 OCJHLDQTIBXMQT-NQIIRXRSSA-N 475.636 2.964 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)N(C)Cc3cccc(F)c3)CC2)cc1 14077783 QRFOCQZBEZKBBD-KRWDZBQOSA-N 492.569 2.825 0 40 JFAB CC(C)(C)c1ccc(C(=O)NCC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2O)cc1 14244481 FROFXJOWBGMDQZ-UHFFFAOYSA-N 459.568 2.843 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N(C)Cc3cnn(Cc4ccccc4)c3)C2)cc1 14247025 PZAZAMOSRZRRBD-JOCHJYFZSA-N 482.606 2.999 0 40 JFAB C[C@H]1CCCC[C@H]1NC(=O)CSc1nnc(CN(c2ccccc2)S(C)(=O)=O)n1C 15019760 WZUWBTYWVMKMOM-DOTOQJQBSA-N 451.618 2.568 0 40 JFAB CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NCC(=O)NC(=O)NC(C)(C)C 15326637 KVJOMWXXQUROIK-UHFFFAOYSA-N 454.593 2.685 0 40 JFAB CCOc1ccc(-n2c(=O)c3ccc(Cl)cc3n3c(CN4CCN(C(C)=O)CC4)nnc23)cc1 16446629 RMGYYXAGZGMSIW-UHFFFAOYSA-N 480.956 2.750 0 40 JFAB NS(=O)(=O)c1ccc2c(c1)CCN2CC(=O)N1CCc2sccc2[C@@H]1c1cccs1 22065370 UAVVQIRTNXBBNX-OAQYLSRUSA-N 459.618 2.994 0 40 JFAB O=C(CN1CCOCC1)Nc1ccc(NC(=O)Cn2c(S)nnc2-c2ccc(Cl)cc2)cc1 23325210 YVFQPVUZIOIJCA-UHFFFAOYSA-N 486.985 2.797 0 40 JFAB COc1cc(OC)cc([C@@H](NC(=O)CCCc2nc3ccccc3c(=O)[nH]2)c2nccn2C)c1 24024410 ZIUULUVHRLJHPT-HSZRJFAPSA-N 461.522 2.902 0 40 JFAB C[C@H](C(=O)N1c2ccccc2NC(=O)C1(C)C)N1CCN(Cc2ccc3c(c2)OCO3)CC1 24989188 YHSFZMONXCIUKG-QGZVFWFLSA-N 450.539 2.685 0 40 JFAB C[C@H](NC(=O)CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2)c1ccc2c(c1)OCO2 25010065 BQEBDRKUDYCILE-INIZCTEOSA-N 476.551 2.903 0 40 JFAB CC(C)[C@@H](NC(=O)c1ccccc1Cl)C(=O)N1CCN(Cc2nc(N)c3ccccc3n2)CC1 25139109 YLZGQSZHMPLWOR-JOCHJYFZSA-N 481.000 2.964 0 40 JFAB O=C(NCCN1CCCCCC1)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 26113439 JTWXYUMXUQAYJD-HSZRJFAPSA-N 457.596 2.776 0 40 JFAB C[C@H]1CN(S(=O)(=O)N2CCN(c3nc(-c4ccccc4)c4ccccc4n3)CC2)C[C@H](C)O1 26776631 YHELUFIHGMBKNG-OALUTQOASA-N 467.595 2.773 0 40 JFAB C[C@@H]1c2ccsc2CCN1C(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 30547990 ZFSFUFXKQFWNFB-QGZVFWFLSA-N 461.609 2.507 0 40 JFAB CC[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)Nc2sc3c(c2C(N)=O)CCC3)C1=O 31635067 VAWZWVYJCPZQLZ-NRFANRHFSA-N 460.943 2.785 0 40 JFAB CCOC(=O)c1sc2nc(CN3CCOCC3)nc(N3CCN(c4nccs4)CC3)c2c1C 32860430 ZHUGHCGXPYULEG-UHFFFAOYSA-N 488.639 2.792 0 40 JFAB O=C(CN1CCN(C(=O)[C@H]2CCCN2C(=O)c2cccs2)CC1)Nc1ccccc1Cl 35349098 SEUNXBHRIAQDGF-GOSISDBHSA-N 460.987 2.789 0 40 JFAB COc1ccc([C@H]2C[C@@H](c3ccc(F)cc3)N3NC(NC(=O)CCCC(=O)O)=NC3=N2)cc1 38193036 VHJCGKVAHOHFMD-MOPGFXCFSA-N 453.474 2.924 0 40 JFAB CCOc1ccccc1[C@H]1NC(=O)NC(CN2CCC(N3CCCCC3)CC2)=C1C(=O)OC 57415690 WIFXIAQHKGTJDU-HSZRJFAPSA-N 456.587 2.817 0 40 JFAB O=C1[C@@H]2[C@H]3CCCN3[C@@]3(C(=O)Nc4c(C(F)(F)F)cccc43)[C@@H]2C(=O)N1c1ccc2c(c1)OCO2 100210181 HYBOVSJRJVUKAN-ZLAJIECUSA-N 485.418 2.865 0 40 JFAB O=C(CSc1nc(=O)cc(O)n1C1CCCC1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 102796622 NTVVLZXRZBDSMA-UHFFFAOYSA-N 478.596 2.579 0 40 JFAB O=C(COC(=O)CN1C(=O)[C@@H]2CCCC[C@H]2C1=O)Nc1ccc2c(c1)OC1(CCCCC1)O2 103365450 MGOCIXCMTXDRLI-IAGOWNOFSA-N 456.495 2.775 0 40 JFAB COC(=O)CSc1nnc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)s1 222654272 IPINTSCPYJQWCD-UHFFFAOYSA-N 478.577 2.881 0 40 JFAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 223203309 PWYNSIOGBVAPKD-FQEVSTJZSA-N 485.606 2.862 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 223388135 UXIGAVHEPWOQES-HXUWFJFHSA-N 482.002 2.668 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 223397525 FPKNNMWMDUOOGI-FQEVSTJZSA-N 499.992 2.807 0 40 JFAB C[C@H](NC(=O)[C@@H](C)N(c1ccc(Cl)cc1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 223845604 XMGWZHSXSNRMKL-UONOGXRCSA-N 458.989 2.775 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O 225197629 JJWABPOXTBHXJG-AWEZNQCLSA-N 472.394 2.923 0 40 JFAB COC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(Br)cc3)C2)cc1 408655204 LLTZUJWDEMDATI-CQSZACIVSA-N 475.295 2.771 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)cc3)c(=O)n2[C@H]1c1ccc(C)cc1 408824294 HVDNKXYDUXTFGJ-CEMPLAKHSA-N 492.553 2.570 0 40 JFAB Cc1ccccc1C(=O)NCc1nn(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)c(=S)n1C 409172561 KUFQBBLXIUWYLI-UHFFFAOYSA-N 498.634 2.867 0 40 JFAB Cc1ncc2c(n1)CC[C@H](NC(=O)NCc1cccc(S(=O)(=O)NCc3cccc(F)c3)c1)C2 515820148 AJPVLSBELORGIW-NRFANRHFSA-N 483.569 2.759 0 40 JFAB Cc1noc(C)c1C(=O)N1CCO[C@]2(C1)C(=O)N(CC1CCOCC1)C[C@@H]2c1ccccc1 585106877 KIKOHDHAPGJROT-BWKNWUBXSA-N 453.539 2.555 0 40 JFAB COc1cc(CN(C)C[C@@H](O)COc2ccc(C)cc2C)ccc1OCCN1CCOCC1 2037924056 RXEFUMGQBDSGEB-HSZRJFAPSA-N 458.599 2.895 0 40 JFAB CC1(C)[C@]2(C(=O)NCCCCCNC(=O)[C@@]34CC[C@@](C)(C(=O)O3)C4(C)C)CC[C@@]1(C)C(=O)O2 2137405 SEFPLPMHIMRHQU-CXSMSNRLSA-N 462.587 2.633 0 40 JFAB C[C@H](NS(=O)(=O)c1cccc2nsnc12)C(=O)OCC(=O)c1ccccc1Br 3297075 PKASCELUIXSQFV-JTQLQIEISA-N 484.353 2.547 0 40 JFAB CCOC(=O)c1cc(CC)sc1NC(=O)COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1 3531124 QNIOCZKXGZASFU-UHFFFAOYSA-N 474.944 2.584 0 40 JFAB O=C(O)CCC(=O)N[C@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4ccc(-c5ccccc5)cc4)n3)CO[C@H]12 5438746 PLIWKYJVFUNLIW-KXTAGPOFSA-N 474.517 2.738 0 40 JFAB biogenic,in-vitro CCOC(=O)c1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(CCC(C)C)c(=O)n2C)cc1 9123990 QKHTXZOILSLHMG-INIZCTEOSA-N 453.543 2.907 0 40 JFAB COc1ccc(CCn2c(C)cn3c4c(=O)n(Cc5ccccc5)c(=O)n(C)c4nc23)cc1OC 9124051 RAOISINFOWQPLK-UHFFFAOYSA-N 473.533 2.766 0 40 JFAB CCCn1c(Cc2ccccc2)nnc1SCC(=O)NN1C(=O)NC2(CCCCC2)C1=O 9125895 OYCRXTOHXZBJTQ-UHFFFAOYSA-N 456.572 2.657 0 40 JFAB O=C(Nc1nnc(-c2ccc(Br)cc2)o1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 9275139 ZPDDXQAXFLEQOZ-UHFFFAOYSA-N 493.339 2.772 0 40 JFAB COc1ccc(C(C)=O)cc1COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1 9316575 WGMAVMGOQYLHIQ-UHFFFAOYSA-N 461.536 2.595 0 40 JFAB O=C(NCCc1c[nH]c2ccccc12)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 9409935 SIVBZSHINVMMFP-UHFFFAOYSA-N 469.592 2.932 0 40 JFAB O=C(Nc1ccc2c(c1)OCCO2)C1CCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)CC1 9435619 LDSBYXAZABGBTN-UHFFFAOYSA-N 485.562 2.624 0 40 JFAB CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(=O)Nc2ccc(Cl)cc2)N2N=CC=C[C@H]32)cc1 9462595 PPVSTSNUXGTFEH-NCYKPQTJSA-N 478.892 2.618 0 40 JFAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCC(=O)NCc3ccc4c(c3)OCO4)cc2)c(C)c1 9468804 FSONTBWIQFOJNW-UHFFFAOYSA-N 495.557 2.879 0 40 JFAB Cc1cc(C)c(S(=O)(=O)N2CCOC23CCN(S(=O)(=O)c2ccccc2)CC3)c(C)c1 9708503 IPHGYNGQPJDGBV-UHFFFAOYSA-N 464.609 2.814 0 40 JFAB COCCn1c(SCC(=O)Nc2ccccc2S(=O)(=O)C(F)F)nc2ccccc2c1=O 9937601 DGHZEDLJISDSHB-UHFFFAOYSA-N 483.518 2.770 0 40 JFAB CCN1CCN(c2ccc(NC(=O)CN(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)CC1 11946151 IQOCDLYHDXEUNQ-UHFFFAOYSA-N 450.992 2.741 0 40 JFAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CCn2c(=O)[nH]c(=O)c3ccccc32)c1 12610294 YQZWQYJGHRBKNV-UHFFFAOYSA-N 478.530 2.544 0 40 JFAB COc1ccc(NC(=O)[C@@H]2CCC(=O)N2[C@@H]2OC(=O)c3c2ccc(OC)c3OC)c(OC)c1 12662085 OJIGSDRDNXZEGU-OYHNWAKOSA-N 456.451 2.520 0 40 JFAB biogenic CCCCn1c(N)c(N(C(=O)CN(C)Cc2ccc(C)cc2C)C2CCCC2)c(=O)[nH]c1=O 12777141 NLFCIYXMTROXPZ-UHFFFAOYSA-N 455.603 2.943 0 40 JFAB O=C(c1ccc(OCc2cscn2)cc1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 12789729 WCACCKAWCNWHBN-QFIPXVFZSA-N 465.531 2.847 0 40 JFAB CC(=O)N1CCc2cc(C(=O)[C@@H](C)OC(=O)c3cccc(N4CCCS4(=O)=O)c3)ccc21 12895306 FRTAJCWUJTZDGZ-OAHLLOKOSA-N 456.520 2.564 0 40 JFAB COC(=O)c1ccc(OC[C@H](O)CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cc1 12904887 SWZBYMBYWQGSPP-GOSISDBHSA-N 453.461 2.839 0 40 JFAB CCCn1c(=O)n(C[C@@H](O)COc2ccc(C(C)(C)C)cc2C)c2cc(S(N)(=O)=O)ccc21 12918842 UMQDZFSCMWNXLA-GOSISDBHSA-N 475.611 2.906 0 40 JFAB O=C(Cc1ccccc1)N1CCC(c2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)no2)CC1 13083778 HHKVAMAENYFHLC-UHFFFAOYSA-N 496.589 2.706 0 40 JFAB O=C(CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1)N1CCN(c2ccc(F)cc2)CC1 13096553 JABMCZHHTFXNAW-UHFFFAOYSA-N 475.464 2.742 0 40 JFAB O=S(=O)(c1ccccc1C(F)(F)F)N1CCN(C[C@H](O)COc2ccccc2F)CC1 13145737 ZCHOCWJXTRZZKB-HNNXBMFYSA-N 462.465 2.591 0 40 JFAB CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1cc2cccc(C)c2[nH]c1=O)C[C@@H]1CCCO1 13495445 NTLSGMDWYIJVTL-PMACEKPBSA-N 468.558 2.518 0 40 JFAB Cc1nn(-c2ccccc2)c(C)c1CNC(=O)c1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1 14066433 UUOIVICNNJXZSY-OAQYLSRUSA-N 468.579 2.876 0 40 JFAB O=C(Cn1nnc(-c2cccc(C(F)(F)F)c2)n1)NC(=O)Nc1ccc2c(c1)OCCCO2 14162220 FJJRSJMSNAMTCH-UHFFFAOYSA-N 462.388 2.869 0 40 JFAB COc1ccc(C(=O)N2CCN(CC(=O)Nc3cccc(F)c3)CC2)cc1Br 14237946 OKFNDJIALZFPRO-UHFFFAOYSA-N 450.308 2.993 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)Nc3ccccc3N3CCOCC3)c2c1 16045170 FWKNPEVXUAJFCE-UHFFFAOYSA-N 484.578 2.648 0 40 JFAB CCOC(=O)C1=C(COC(=O)[C@@H]2COc3ccc(Cl)cc3C2)NC(=O)N[C@@H]1c1ccco1 16797292 DTLOFJJTODPTLD-ORAYPTAESA-N 460.870 2.899 0 40 JFAB O=C(CSc1nc2ccccc2c(=O)n1CCCN1CCOCC1)Nc1ccc(O)cc1 18324384 VDNZFJHUUULDLO-UHFFFAOYSA-N 454.552 2.555 0 40 JFAB COC(=O)[C@]1(CCSC)N[C@@H](c2ccc(O)c(OC)c2)[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]21 20150661 NXIQXVHLXVZLII-IZZGNVEXSA-N 484.574 2.824 0 40 JFAB c1nc(NCCCN2CCOCC2)c2sc3nc(N4CCOCC4)c4c(c3c2n1)CCC4 20394516 JUPCQZALGSNWQY-UHFFFAOYSA-N 454.600 2.699 0 40 JFAB CNS(=O)(=O)c1cccc(C(=O)OCC(=O)N(C)[C@]2(c3ccccc3Cl)CCCCC2=O)c1 21577495 DPZJEVUOLOXIHF-QHCPKHFHSA-N 492.981 2.902 0 40 JFAB CC(C)n1ncc2cc(C(=O)OCC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)cnc21 22188801 UMUYHXPTYNCGCW-UHFFFAOYSA-N 456.524 2.836 0 40 JFAB NS(=O)(=O)c1cccc(NC(=O)CN2CCCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1 23872988 WIUCHARKNCOHRR-UHFFFAOYSA-N 491.923 2.552 0 40 JFAB O=C(N[C@@H](CN1CCOCC1)c1ccccc1)c1ccc(S(=O)(=O)NCc2ccco2)cc1 23935933 FCGSNHSLUKYIJA-QHCPKHFHSA-N 469.563 2.561 0 40 JFAB CC(C)(C)NS(=O)(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)nc1 24528164 ZZVGKDAGUBDYHP-UHFFFAOYSA-N 488.635 2.823 0 40 JFAB C[C@@]1(CCc2ccccc2)NC(=O)N(CC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)C1=O 32666660 HMTYZHQSRDWXHX-NRFANRHFSA-N 463.943 2.625 0 40 JFAB O=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCC3)NCc1nnc2ccc(C(F)(F)F)cn12 32863773 RWRCHTGMNBDYDW-UHFFFAOYSA-N 462.457 2.784 0 40 JFAB COc1ccc([C@H]2CCCN2CC(=O)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)c(OC)c1 35343782 RTIMGHDUUSTMFA-HSZRJFAPSA-N 484.572 2.763 0 40 JFAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)CNC(=O)c2ccc(C(F)(F)F)cc2)CC1 36386884 UOVWPKAVIZJOMX-UHFFFAOYSA-N 476.499 2.835 0 40 JFAB CSc1ccc(S(=O)(=O)NCc2ccc(CN3CCCC3)cc2)cc1C(=O)N1CCOCC1 44872631 DPMKWESLDSJDGZ-UHFFFAOYSA-N 489.663 2.955 0 40 JFAB Cc1ccc(Br)cc1S(=O)(=O)N1CCC(C(=O)NCCCN2CCCC2)CC1 48325525 GQXYCOCFTCBXLY-UHFFFAOYSA-N 472.449 2.760 0 40 JFAB COc1ccccc1CCNC(=O)C(=O)NC[C@@H](c1ccco1)N1CCN(c2ccccc2F)CC1 56945767 IFFOBVDHJHRMQR-QHCPKHFHSA-N 494.567 2.766 0 40 JFAB CC(=O)Nc1cccc(NC(=O)Cn2c(=O)n(-c3ccccc3F)c(=O)c3sccc32)c1 57490603 LXONYIHJEHTCCM-UHFFFAOYSA-N 452.467 2.950 0 40 JFAB CCN1CCC(N(C)C(=O)[C@@H]2C[C@H]3CCCC[C@@H]3N2C(=O)c2csc(NC(C)=O)n2)CC1 58166835 LWROJEFOLWPCSW-UXPWSPDFSA-N 461.632 2.818 0 40 JFAB O=C(CSc1nc2ccccc2c2nc(CCN3CCCCC3)nn12)NC[C@H]1CCCO1 65532215 VMAITFBAIJIBHK-QGZVFWFLSA-N 454.600 2.693 0 40 JFAB COc1cc(/C=C2/SC(=O)N(CCNC(=O)c3snnc3C)C2=O)ccc1OC(F)F 97997221 PNAMGYIJCQAVCT-MDWZMJQESA-N 470.479 2.923 0 40 JFAB COc1ccc(-c2noc(CN3N=N[C@H]4C(=O)N(c5ccc(C)c(F)c5)C(=O)[C@@H]43)n2)c(OC)c1 101262476 JQWJIKAROOMPPW-RTBURBONSA-N 466.429 2.695 0 40 JFAB Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)CCn3c(=O)[nH]c(=O)c4ccccc43)cc2)cc1 105366260 DXETUOKFMIJUFT-UHFFFAOYSA-N 478.530 2.828 0 40 JFAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3)C2=O)ccc1OCC(N)=O 106702825 SOGOESOFQCVAQU-WQRHYEAKSA-N 455.492 2.624 0 40 JFAB COC(=O)c1ccc(C)c(NC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c1 222994914 LJKOUDAMEMEWHP-UHFFFAOYSA-N 462.524 2.738 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 223759913 LLHXHAKMSOAILE-QGZVFWFLSA-N 466.003 2.822 0 40 JFAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(C)(=O)=O 224062569 YRBZZSMOCZRMIO-QGZVFWFLSA-N 463.575 2.924 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O 225437821 RIPBSDFGTZDZFW-KRWDZBQOSA-N 479.574 2.544 0 40 JFAB Cc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O 225686691 HKYLLKFQQXAUBY-FQEVSTJZSA-N 459.612 2.745 0 40 JFAB Cc1cc(NC(=O)[C@@H]2[C@@H]3C(=O)N(CCC(C)C)[C@H](C(=O)NC4CCCCC4)[C@@]34C=C[C@@]2(C)O4)no1 245229937 IPSHFRYOSMALDM-WECLNZLDSA-N 484.597 2.957 0 40 JFAB CC(=O)NCCCCCC(=O)N1CCO[C@@]2(CO[C@@H]3c4cccc(O)c4OC(C)(C)[C@H]3C2)C1 257202325 ALHLDWGOXPFHJY-UWUFEASWSA-N 460.571 2.935 0 40 JFAB Cc1cc(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc(C)c1Br 408655532 HNDNHERXRATTBW-LYHUEXMXSA-N 477.355 2.967 0 40 JFAB Cc1c(NC(=O)COC(=O)CN2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc(Br)c1Cl 408657926 KEBGNXHMSJGJDB-BNBDDXAPSA-N 481.730 2.700 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC)c(=O)n2[C@@H]1c1ccc(F)cc1 408776244 XLYOPPUNOWVRML-UBXANZILSA-N 452.507 2.946 0 40 JFAB COc1ccc(CN(C(=O)c2ccc(S(=O)(=O)c3ccccc3)o2)[C@H]2CCS(=O)(=O)C2)cc1 526052190 CSHIYJYWBXDGBJ-SFHVURJKSA-N 489.571 2.951 0 40 JFAB COc1cccc2cc(C(=O)Nc3ccccc3-c3nnn(CC(=O)NC(C)(C)C)n3)c(=O)oc12 797061 RMTDEQOIYYXXBJ-UHFFFAOYSA-N 476.493 2.622 0 40 JFAB COc1ccccc1OCC(=O)Nc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs1 1020404 ICAZZASBSTUBJI-UHFFFAOYSA-N 489.575 2.857 0 40 JFAB Cc1cc2[nH]c(=O)cc(CSc3nc4ccccc4c(=O)n3CCn3cc(Cl)cn3)n2n1 2741110 FAOAXXLADAXAPL-UHFFFAOYSA-N 467.942 2.883 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)Cn2c(C)nc3ccccc32)cc1 3224548 KDTDEKXSCZRUQZ-UHFFFAOYSA-N 458.540 2.557 0 40 JFAB Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCC(=O)NC(=O)[C@H]1COc2ccccc2O1 3306368 NMBSBJCIOGRSSF-GOSISDBHSA-N 469.881 2.533 0 40 JFAB CSCC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)N(C(C)C)C(C)C 8670705 VANSXTCVYOAKDI-QGZVFWFLSA-N 465.037 2.929 0 40 JFAB CC(C)(C)N1C(=O)[C@@H]2[C@@H]([C@H](O)c3ccc(Cl)cc3)N[C@@]3(C(=O)Nc4ccccc43)[C@H]2C1=O 9044948 BFNZVVRVIRCIOX-CDXSOPQDSA-N 453.926 2.593 0 40 JFAB CSCC[C@H](NS(=O)(=O)c1ccccc1F)C(=O)N[C@@H](C)c1ccc2c(c1)OCCO2 9217746 GILXIIMFEOMYCT-YOEHRIQHSA-N 468.572 2.874 0 40 JFAB C[C@@H](c1ccccc1)N1C[C@@H](C(=O)N(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)CC1=O 9469558 PUMKZFMEGIQZQG-FPOVZHCZSA-N 464.566 2.530 0 40 JFAB CN(Cc1ccc(Cl)cc1)C(=O)COC(=O)[C@@]12CCC(=O)N1c1ccccc1C(=O)N2C1CC1 9501747 DUYIQOQZKMHHBX-RUZDIDTESA-N 481.936 2.983 0 40 JFAB COc1ccccc1NC(=O)c1ccc(NC(=O)CSc2nnnn2C[C@@H]2CCCO2)cc1 9503798 JKLNBNCTIPAIBP-KRWDZBQOSA-N 468.539 2.844 0 40 JFAB O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccccc1C(=O)Nc1ccc(F)cc1 9638277 BDSHUFCNRLUGJD-UHFFFAOYSA-N 453.451 2.861 0 40 JFAB Cc1cc(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c(C)n1C[C@@H]1COc2ccccc2O1 9642341 UEIRISMMVOEDFG-QGZVFWFLSA-N 466.515 2.972 0 40 JFAB NS(=O)(=O)c1cccc(NC(=O)COC(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)c1 9661778 RNBWEEPFNOTFHI-UHFFFAOYSA-N 476.514 2.982 0 40 JFAB CCOc1ccc(-n2nnc3c(N4CCN(C(=O)c5cc6ccccc6oc5=O)CC4)ncnc32)cc1 9851632 FCTAGZXTUQPJFC-UHFFFAOYSA-N 497.515 2.678 0 40 JFAB COC(=O)C1=C(C(=O)c2ccc(F)cc2)[C@@H](c2cccc(Br)c2)n2nnnc2N1 10232088 GZAYSIPFFMVNGD-MRXNPFEDSA-N 458.247 2.900 0 40 JFAB COc1cn(CC(=O)Nc2ccc3c(c2)OCCO3)c(CSc2nc(C)cc(C)n2)cc1=O 10255012 KCKIWNNIYVPLSP-UHFFFAOYSA-N 468.535 2.966 0 40 JFAB Cc1nc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2c(=O)n(C)c(=O)n(C)c2n1 11758055 NLEFAUPXZMCWHY-UHFFFAOYSA-N 473.864 2.739 0 40 JFAB COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1c(C)cccc1C(C)C 11858374 YQSAIVXPRDGKCT-UHFFFAOYSA-N 452.554 2.994 0 40 JFAB Cc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3ccc(C)c(S(=O)(=O)N4CCCCC4)c3)C2=O)cc1 12532782 PHKFYFXRXIFWGK-VWLOTQADSA-N 498.605 2.884 0 40 JFAB O=C(c1ccc(Cn2nnc3ccccc32)cc1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 12599135 HRBAHLXLBFENOD-VWLOTQADSA-N 483.528 2.604 0 40 JFAB CCOC(=O)c1ccc(NC(=O)CN(c2cc(OC)ccc2OC)S(C)(=O)=O)c(C)c1 13671737 XXHMBSYWHHXKBF-UHFFFAOYSA-N 450.513 2.594 0 40 JFAB Cc1ccc(C)c(N2CCN([C@@H]3CCc4c(c(C(=O)N5CCSCC5)nn4C)C3)CC2)c1 14743490 ALQQZWOWJXMIFJ-HXUWFJFHSA-N 453.656 2.905 0 40 JFAB CC(=O)N1CCc2cc(C(=O)[C@H](C)OC(=O)CCn3nc(-c4cccs4)oc3=O)ccc21 16549584 AKEGFKFCZKDTTN-ZDUSSCGKSA-N 455.492 2.679 0 40 JFAB COCCCNC(=O)c1cc(-c2ccc(C)cc2)nc2c1c(C)nn2[C@H]1CCS(=O)(=O)C1 17051374 SSYLDARALNGGAF-SFHVURJKSA-N 456.568 2.841 0 40 JFAB CC(C)[C@H](NS(=O)(=O)c1cccc(Cl)c1)C(=O)N(C)Cc1nc2ccccc2c(=O)[nH]1 18099740 HNOWEQVGBAYVHJ-IBGZPJMESA-N 462.959 2.538 0 40 JFAB Cc1ccccc1N(CC(=O)NC1CCCC1)C(=O)C[S@@](=O)CC(=O)Nc1ccc(F)cc1 19941190 BWPWMKVYYCDNRD-MGBGTMOVSA-N 473.570 2.913 0 40 JFAB CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3CCOC)N3CCN(C4CCCCC4)CC3)cc2c1 19973312 KFLRIJVJDIQPLZ-DEOSSOPVSA-N 495.628 2.599 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc2nnc(SCCC(=O)Nc3ccc4c(c3)OCCO4)n2c1 22284211 SHUAKGSFCJREIE-UHFFFAOYSA-N 491.595 2.652 0 40 JFAB Cc1ccc(-c2c(C)sc3nc(CN4CCN(CC(=O)NC5CC5)CC4)[nH]c(=O)c23)cc1 22798780 NPPSOQULVISQHX-UHFFFAOYSA-N 451.596 2.665 0 40 JFAB C[C@H]1Cc2ccccc2N1C(=O)Cn1c(CN2CCOCC2)nc2sc3c(c2c1=O)CCC3 25664790 MNPWCMKMQFJTEE-INIZCTEOSA-N 464.591 2.757 0 40 JFAB CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4CCCN4[C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1 33821731 UKUSYJSWBBJTPI-GFTAFNIFSA-N 479.920 2.948 0 40 JFAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)CNC(=O)Cc2cccc3ccccc23)CC1 35400122 YGXWSZYMOLPHRA-UHFFFAOYSA-N 472.589 2.898 0 40 JFAB CC(C)C[C@@H](NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)N[C@@H]1CCS(=O)(=O)C1 36595029 XHSONNJPTRLIMG-SJLPKXTDSA-N 474.608 2.535 0 40 JFAB COC(=O)c1ccccc1NC(=O)Cn1c(=O)n(Cc2ccc(C)cc2)c(=O)c2ccccc21 40478448 LIBXGHGWEWIUKA-UHFFFAOYSA-N 457.486 2.945 0 40 JFAB CCOC(=O)C1=C(CN2CCN(C(=O)OC(C)(C)C)CC2)NC(=O)N[C@H]1c1ccc(CC)cc1 57478473 ZYUDMRLBGXWSFP-NRFANRHFSA-N 472.586 2.973 0 40 JFAB COc1cccc(CNC(=O)Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3sccc32)c1OC 67694748 VLMORRMYHQXRGI-UHFFFAOYSA-N 483.521 2.746 0 40 JFAB C[C@H](NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)c(Cl)c2)C1)c1ccccc1 138711787 SWRBLJYPKRDBDT-BBRMVZONSA-N 478.332 2.907 0 40 JFAB CCN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)cc1)S(C)(=O)=O 216328439 IPKRBVNNFSKMON-UHFFFAOYSA-N 474.564 2.921 0 40 JFAB C[C@@H]1CCCN(c2cc(N3CCC[C@@H](C)C3)nc(NC(=S)NCCN3CCOCC3)n2)C1 225904199 PRKRXYBQMFDXIK-RTBURBONSA-N 461.680 2.568 0 40 JFAB CCc1nccn1CC(=O)N1CC[C@H](Oc2ccc(Cl)cc2)[C@@H](CC(=O)N2CCOCC2)C1 257237763 HIBJQDBQRHJRJL-RXVVDRJESA-N 474.989 2.644 0 40 JFAB COc1ccccc1[C@@H]1CN(C(=O)c2ccccc2OCCN2CCCC2=O)CCN1C(C)=O 257312770 UPLINEUEQTYLOP-QFIPXVFZSA-N 465.550 2.742 0 40 JFAB COc1ccccc1NC(=O)CSc1nnc(CNC(=O)COc2c(C)cccc2C)n1C 409063714 BJAZNBFCYNDVNU-UHFFFAOYSA-N 469.567 2.867 0 40 JFAB COC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3cccc(C)c3)n2C)cc1 409066231 HPLHOPZXTKRSGT-UHFFFAOYSA-N 453.524 2.571 0 40 JFAB CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5ccc(C)cc54)[C@H]3C2=O)cc1 504618375 WUDDWQYMJXMPJB-GQNXPXPTSA-N 459.502 2.603 0 40 JFAB biogenic O=C(c1ccc(O)nc1)N1CCCCC2(CO)CCN(CC2)C(=O)c2ccccc2OCC1 643575399 RJSDNTNKMOQYCI-UHFFFAOYSA-N 453.539 2.707 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3O)c(=O)n2[C@@H]1c1ccc(C)cc1 654908 UCMMDPCCZYLUHQ-CNSVBDKNSA-N 464.543 2.821 0 40 JFAB Cc1nc(N2CCN(S(=O)(=O)c3cccc4nonc34)CC2)c2c3c(sc2n1)CCCC3 1332511 VVKYTVCWXAQFBY-UHFFFAOYSA-N 470.580 2.926 0 40 JFAB CCOC(=O)c1sc(NC(=O)c2nc3nc(C)cc(C(F)F)n3n2)c(C(=O)OC)c1C 2768597 GZQXENPEPQZXTD-UHFFFAOYSA-N 453.427 2.956 0 40 JFAB COc1cc2nc(CSc3nnnn3-c3ccccc3C)n(CC(C)=O)c(=O)c2cc1OC 3345423 NUTCDEJRIPVPJJ-UHFFFAOYSA-N 466.523 2.579 0 40 JFAB Cc1ccc(C)c(-n2nnnc2SCC(=O)Nc2c(Cl)cc(S(N)(=O)=O)cc2Cl)c1 3345503 DFXMZTLUDRBOEA-UHFFFAOYSA-N 487.394 2.964 0 40 JFAB O=C(COC(=O)CCC(=O)c1ccc2c(c1)OCCCO2)Nc1ccccc1C(=O)NC1CC1 3402193 BFHAMVOJIWORSR-UHFFFAOYSA-N 466.490 2.885 0 40 JFAB CCOc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C)C(=O)NCc1ccccc1 6631446 ZXADTILRYYRYGJ-CQSZACIVSA-N 467.551 2.575 0 40 JFAB Cc1ccc(S(=O)(=O)Nc2ccc(=O)n3c2[C@@H]2C[C@@H](CN(C(=O)COc4ccccc4)C2)C3)cc1 8263739 SMGNIMUPMXFFBO-VQTJNVASSA-N 493.585 2.982 0 40 JFAB biogenic,in-vitro O=C(O)CCC(=O)N[C@H]1CCN2C(=O)c3cc(-c4cccc(C(F)(F)F)c4)ccc3NC(=O)[C@H]12 8296522 GJKBKXZQMLQSDB-PXNSSMCTSA-N 475.423 2.889 0 40 JFAB biogenic,in-vitro CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(F)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 8436892 OKMXTCMYMWKTCL-KEBMYNNESA-N 466.490 2.666 0 40 JFAB COc1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccccc2)cc1S(=O)(=O)N(C)C 8749480 SYAGBCOSVFHOQQ-OAQYLSRUSA-N 481.574 2.925 0 40 JFAB CCOc1ccc(-c2nc(COn3nnc4ccc(S(=O)(=O)N(C)C)cc43)cs2)cc1 9127945 VGJGLYQGJDZPSN-UHFFFAOYSA-N 459.553 2.833 0 40 JFAB COc1cc([C@H]2OCCn3c(-c4ccc(C)cc4)c4c(=O)n(C)c(=O)n(C)c4c32)cc(OC)c1O 9348528 ZVLSDNHYUOBMIF-XMMPIXPASA-N 477.517 2.857 0 40 JFAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2nc(S(C)(=O)=O)ncc2Cl)cc1 9431689 BHTIFWCLBBLIMQ-UHFFFAOYSA-N 494.982 2.607 0 40 JFAB COc1ccc(CC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)cc1 9491910 YVEVQKXSTQTCBE-UHFFFAOYSA-N 473.595 2.888 0 40 JFAB CCOc1ccc(NC(=O)C2CCN(C(=O)c3ccco3)CC2)cc1S(=O)(=O)N1CCCC1 9498145 XDMGRKOIEQSTJR-UHFFFAOYSA-N 475.567 2.954 0 40 JFAB COc1ccc(C2=NN(C(=O)CSc3nnnn3C[C@H]3CCCO3)[C@@H](c3ccco3)C2)cc1 9512718 APSHOOFZKCCFQN-IEBWSBKVSA-N 468.539 2.924 0 40 JFAB CCOC(=O)C1=C(COC(=O)/C=C/c2c(C)nn(-c3ccc(F)cc3)c2C)NC(=O)N[C@H]1C 9670309 WHAHSRWSJGXMEB-VNDWYCCKSA-N 456.474 2.703 0 40 JFAB COc1ccc(-c2n[nH]c(SCC(=O)N(C3CCCC3)[C@H]3CCS(=O)(=O)C3)n2)cc1 9691347 ZDHOPFGOZLKZMB-INIZCTEOSA-N 450.586 2.531 0 40 JFAB CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)NC3CCCCC3)CC2)c1 10263337 SISOENDWQYLCPD-KRWDZBQOSA-N 464.584 2.671 0 40 JFAB CCn1c(SCC(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)nc2ccccc21 12506953 KDTQLSOIDCXSBB-OAQYLSRUSA-N 466.563 2.659 0 40 JFAB Cc1cccc(C)c1NC(=O)CNC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1 12520990 XHCAUHFHUGOIOI-UHFFFAOYSA-N 493.545 2.642 0 40 JFAB CCN(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C)cc1)[C@H]1CCS(=O)(=O)C1 12533185 CVAYPQQQJOSNBZ-SFHVURJKSA-N 471.604 2.822 0 40 JFAB O=C(CN1CCN(C(=O)c2cc(-c3ccccc3)nc3c2cnn3Cc2ccncc2)CC1)NC1CC1 12551965 SLHNQUQOTAGOSF-UHFFFAOYSA-N 495.587 2.578 0 40 JFAB CCOC(=O)/C=c1\s/c(=C\c2cccc3ccccc23)c(=O)n1CC(=O)NCc1cccs1 12641317 NPOLQFKBYVKOIR-GOIUUMNHSA-N 478.595 2.613 0 40 JFAB COc1cc2ncn(CCCC(=O)O[C@H](C)C(=O)N3CCc4ccccc43)c(=O)c2cc1OC 12707261 JIMMTCRULQHRQX-MRXNPFEDSA-N 465.506 2.715 0 40 JFAB O=C(NC1CC1)[C@H](c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 12757655 ODCKKWDTBQRAGI-FQEVSTJZSA-N 451.951 2.805 0 40 JFAB CN1CCCN(C(=O)[C@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)c2nc3ccccc3nc21 12852104 ZEUOGJRFNCGXLJ-KRWDZBQOSA-N 490.589 2.664 0 40 JFAB CC(C)[C@@H](NC(=O)c1ccc(F)cc1)C(=O)OCc1nc(N)nc(Nc2ccc(F)cc2)n1 12917272 FHOAFUSIDBBAPU-GOSISDBHSA-N 456.453 2.973 0 40 JFAB C[C@H](C(=O)NC12CC3CC(CC(C3)C1)C2)N1CCC(NS(=O)(=O)c2cccs2)CC1 12984787 FHFZTNHTCCFDCW-NOCBQHASSA-N 451.658 2.964 0 40 JFAB NC(=O)c1ccc(S(=O)(=O)N2CCN([C@H](C(=O)Nc3ccc(F)cc3)c3ccccc3)CC2)cc1 12993658 FAFNXZPIFKZTQH-QHCPKHFHSA-N 496.564 2.611 0 40 JFAB Cc1ccc(-n2c(CCC(=O)OCC(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)nc3ccccc3c2=O)cc1 13097581 QTISNKKBFMJWNS-UHFFFAOYSA-N 497.511 2.978 0 40 JFAB COc1ccc([C@H](CC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)NC(C)=O)cc1 14047877 MRVQYQSAQWGCQT-KRWDZBQOSA-N 486.015 2.511 0 40 JFAB CCc1cc(C(=O)N(CCCOC)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)sc1C 14509010 UFMRBNKSXOBCOS-UHFFFAOYSA-N 456.568 2.783 0 40 JFAB CC[C@@H](C)c1ccc(-c2csc(NC(=O)Cn3c(=O)c4c(ncn4C)n(C)c3=O)n2)cc1 14622743 SBJCEIKTBYGAFR-CYBMUJFWSA-N 452.540 2.709 0 40 JFAB C[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)c1ccc(S(C)(=O)=O)cc1 15198698 OFGVHCZRTLJQGO-RDJZCZTQSA-N 468.572 2.507 0 40 JFAB CCCCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4c5c(c3)CCN5C(=O)CC4)CC2)cc1 17270630 AXWWBUDZIVZXQY-UHFFFAOYSA-N 497.617 2.848 0 40 JFAB CC(C)C(=O)N1CCN(c2ccc(NC(=O)c3nc(-n4cnnc4)ccc3Br)cc2)CC1 21721207 KGXWZLOTZSCVOI-UHFFFAOYSA-N 498.385 2.982 0 40 JFAB CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(OCC(=O)NC[C@H]2CCCO2)cc1 22232071 JDRYZYCFQOIZQE-HXUWFJFHSA-N 452.960 2.980 0 40 JFAB COc1ccc(CN2CCN(Cn3c(C[C@H]4CCS(=O)(=O)C4)nc4ccccc43)CC2)cc1F 22786343 MELBYKFXHMSSHH-HXUWFJFHSA-N 486.613 2.937 0 40 JFAB CCCn1c(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2cc(S(=O)(=O)N(C)C)ccc21 22791026 ONHGPKPUZCGWLL-UHFFFAOYSA-N 499.637 2.743 0 40 JFAB CCS(=O)(=O)N1CCc2cc(C(=O)COC(=O)CCc3c(C)nc4cc(C)nn4c3C)ccc21 23329133 PWTHVEAHNUBXLX-UHFFFAOYSA-N 484.578 2.725 0 40 JFAB COc1ccc(OC)c([C@@H]2CCCN2CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1 23844481 SMBIZFZBXVYHLW-QFIPXVFZSA-N 467.566 2.914 0 40 JFAB O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCN(Cc2ccc3c(c2)CCO3)CC1)c1ccco1 23990253 BMHNNZDMAFUGPH-QHCPKHFHSA-N 459.546 2.900 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 24577911 JUMQFFQZDHOXRJ-HNNXBMFYSA-N 498.527 2.679 0 40 JFAB CC(C)NS(=O)(=O)Cc1ccccc1CNC(=O)Cc1cc(Cl)c2c(c1)OCCO2 26204895 KFCGRFFPYPOXFW-UHFFFAOYSA-N 452.960 2.798 0 40 JFAB NS(=O)(=O)c1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1 32578435 PDFAYNHVLRHEQB-UHFFFAOYSA-N 462.578 2.944 0 40 JFAB NC(=O)[C@H](Sc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cn1)c1ccccc1 32882450 DUHXJMGXMFAEEZ-HSZRJFAPSA-N 482.631 2.907 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(c3cc(=O)n4nc(-c5ccccc5C)sc4n3)CC2)cc1 32996225 DXICWUVOYQWZIF-UHFFFAOYSA-N 481.603 2.946 0 40 JFAB Cc1c(C(=O)NCC(C)C)c(C)n2cnn(CC(=O)Nc3ccc(Br)cc3)c(=O)c12 33293049 HFIGFTQPQFHENO-UHFFFAOYSA-N 474.359 2.900 0 40 JFAB CCOc1ccc(NC(=O)CSc2nnc([C@H](CO)NC(=O)c3ccc(OC)cc3)n2CC)cc1 35087190 GEDLCLHVMUTDIS-FQEVSTJZSA-N 499.593 2.900 0 40 JFAB COCCNC(=O)Cn1cnc2sc(-c3nc(-c4ccc(Cl)cc4)no3)c(C)c2c1=O 49001685 MRGBLJAVHXGRSR-UHFFFAOYSA-N 459.915 2.899 0 40 JFAB CCc1ccc(C(=O)NCC(C)(C)N2C[C@H](C)C[C@@H](C)C2)cc1S(=O)(=O)N1CCOCC1 58218339 ZPDGJQGSBXZENL-RTBURBONSA-N 465.660 2.756 0 40 JFAB O=C(Cn1c(=O)n(-c2cc(F)cc(F)c2)c(=O)c2sccc21)N1CCN(Cc2ccccc2)CC1 67218741 ADQQCCJGIAJFHY-UHFFFAOYSA-N 496.539 2.837 0 40 JFAB CC(=O)N/C(=C/c1ccccc1)C(=O)OCC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 97653903 ABTZXFONIBDDLU-CJLVFECKSA-N 485.562 2.520 0 40 JFAB O=C(CCc1cn(CN2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)c2ccccc12)N1CCOCC1 100789030 UHOMZOPUEBCZFO-UNMCSNQZSA-N 460.578 2.671 0 40 JFAB biogenic COc1ccc(CCNc2c(N3CCN(c4cccc(Cl)c4)CC3)c(=O)c2=O)cc1OC 101701312 YWAQQSWOPXUOEI-UHFFFAOYSA-N 455.942 2.934 0 40 JFAB COc1cccc(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1 224063966 DDMIEZOIGRAVNJ-KRWDZBQOSA-N 493.601 2.932 0 40 JFAB Cc1ccc(-c2nnc(NC(=O)c3ccc(CS(=O)(=O)N4CCN(C)CC4)cc3)s2)cc1 225352666 SLZLLOZJHGSXOG-UHFFFAOYSA-N 471.608 2.843 0 40 JFAB COc1ccc(S(=O)(=O)N(C)CC(=O)NCCNc2ccnc3cc(Cl)ccc23)cc1 226035639 VMSQMUCUVAKOCY-UHFFFAOYSA-N 462.959 2.746 0 40 JFAB O=C(c1cc2n(n1)CCCO2)N1CCC(N2CCN(c3cccc(C(F)(F)F)n3)CC2)CC1 245026582 NBLLBJLCXFHBRO-UHFFFAOYSA-N 464.492 2.506 0 40 JFAB O=C1CN(C(=O)c2cccc(NC(=O)c3cnn(-c4ccc(F)cc4)c3-n3cccc3)c2)CCN1 1565524298 IDPRAPCKPJYENX-UHFFFAOYSA-N 472.480 2.626 0 40 JFAB Cc1nc(CN2CC[C@@]3(CN(C(=O)CC4(O)CCC4)C[C@@H]3c3cn(C(C)C)cn3)C2=O)cs1 1565548126 SLWHXKKMYYSHQF-DVECYGJZSA-N 471.627 2.879 0 40 JFAB Cc1cc2cc(CN(CCN3CCOCC3)C(=S)NCc3ccco3)c(=O)[nH]c2cc1C 878889 JFEFOJGGZIXKEW-UHFFFAOYSA-N 454.596 2.947 0 40 JFAB Cc1ccc(C)c(SCC(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 3218163 IKNNZTPJGOTQNB-UHFFFAOYSA-N 478.592 2.598 0 40 JFAB O=C(c1nn(-c2ccccc2)c(=O)c2ccccc12)N1CCN(S(=O)(=O)c2cccs2)CC1 3614173 BIKIBAVOWMDIRJ-UHFFFAOYSA-N 480.571 2.594 0 40 JFAB COc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)c2snc(C(N)=O)c2N)C2CCCC2)cc1 6074990 KNMDQXKDQROHHI-SFHVURJKSA-N 473.599 2.874 0 40 JFAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(Cn3nnc(-c4ccccc4)n3)n2CC)cc1 6878357 JRUQGMQWHSIQTI-UHFFFAOYSA-N 492.565 2.907 0 40 JFAB O=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1cccc(S(=O)(=O)NCc2ccccc2)c1 9128452 RRNTWYSPDXKBQK-UHFFFAOYSA-N 493.585 2.671 0 40 JFAB COc1ccc(C2=NN(C(=O)Cn3nc(C)c(S(=O)(=O)N(C)C)c3C)[C@@H](c3ccco3)C2)cc1 9315348 OMMBLXMCIBCVED-HXUWFJFHSA-N 485.566 2.730 0 40 JFAB Cn1c(=O)c2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nc(C3CCCCC3)nc2n(C)c1=O 9517465 WSHBAWZNZLWEGK-UHFFFAOYSA-N 497.577 2.577 0 40 JFAB CCOc1ccc(-c2nc(SCC(=O)N(C)c3ccccc3)c3c(=O)n(C)c(=O)n(C)c3n2)cc1 9517535 BWDQUKDTRAHPGA-UHFFFAOYSA-N 491.573 2.848 0 40 JFAB Cc1ccc2c(COC(=O)c3ccc(F)c(S(=O)(=O)N4CCOCC4)c3)cc(=O)oc2c1C 9632246 UDKMALROAPRJBL-UHFFFAOYSA-N 475.494 2.927 0 40 JFAB O=C(CN1N=N[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]21)Nc1ccc(F)cc1F 9674779 USBVFYPXECYYGT-HZPDHXFCSA-N 464.226 2.659 0 40 JFAB Cc1ccc(S(=O)(=O)NCc2ccco2)cc1C(=O)OCC(=O)NC(=O)N[C@@H]1CCCC[C@@H]1C 9704116 NQMWCOVOZJWHPD-OXJNMPFZSA-N 491.566 2.628 0 40 JFAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CN1C(=O)NC2(CCCC2)C1=O 9712454 OUTKYLHNAKATIX-UHFFFAOYSA-N 466.494 2.759 0 40 JFAB O=C1C[C@@H](C(=O)N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)c2ccc(F)cc2N1 11337959 HNKZQBSIISNYKD-QGZVFWFLSA-N 496.358 2.547 0 40 JFAB Cc1cc(N2C(=O)CCS2(=O)=O)ccc1S(=O)(=O)Nc1ccccc1Br 11904082 PADQJPNIHGHXPX-UHFFFAOYSA-N 459.343 2.625 0 40 JFAB CC1(C)CS(=O)(=O)N(c2ccc(S(=O)(=O)NC[C@H](c3ccccc3)N3CCCC3)cc2)C1=O 11997967 ORNSBWDQICCDPE-OAQYLSRUSA-N 491.635 2.505 0 40 JFAB CCONC(=O)N1CCN(S(=O)(=O)c2c(Cl)cc(Br)cc2Cl)CC1 12623066 PPXMALDLSXIFHR-UHFFFAOYSA-N 461.165 2.723 0 40 JFAB CS(=O)(=O)CC[C@@H](C(=O)Nc1ccc(Br)cc1F)N1C(=O)c2ccccc2C1=O 12799916 MSWGSPWKZWAQCB-INIZCTEOSA-N 483.315 2.626 0 40 JFAB O=C(c1ccc(Cl)cc1)N1CCC[C@H](C(=O)N2C[C@@H](C(=O)N3CCOCC3)Oc3ccccc32)C1 12879957 FWTULQDFKQPJLU-CVDCTZTESA-N 497.979 2.845 0 40 JFAB Cc1ccc(OC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)c(Br)c1 13001327 PBBFPTNGOSHRAG-UHFFFAOYSA-N 453.358 2.913 0 40 JFAB Cc1cccc(N(Cc2ccccc2)C(=O)Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)c1 13028900 GLTADDLTYVLWAO-UHFFFAOYSA-N 451.914 2.629 0 40 JFAB CC(C)c1ccc(S(=O)(=O)N2CCN(CC(=O)N3c4ccccc4NC(=O)C3(C)C)CC2)cc1 13038009 YNHYXHDUPYQQEZ-UHFFFAOYSA-N 484.622 2.880 0 40 JFAB COc1ccccc1C[C@@H](NC(C)=O)C(=O)NC1CCN(C(=O)Nc2ccccc2C)CC1 13085261 NCBQQMJHPMTGES-JOCHJYFZSA-N 452.555 2.864 0 40 JFAB O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCN(C[C@H](O)COc2ccc3ccccc3c2)CC1 13108700 IKYRMSVHOLIUBT-QFIPXVFZSA-N 498.601 2.747 0 40 JFAB C[C@@H]1CCCC[C@@H]1NC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 13113371 VJKAWLWXIBIDHC-KGLIPLIRSA-N 464.451 2.512 0 40 JFAB COc1ccc(S(=O)(=O)NC[C@H](c2ccc(F)cc2)N2CCOCC2)cc1Br 13134327 HDGZXSZRAMDAHT-GOSISDBHSA-N 473.364 2.949 0 40 JFAB CC[C@@H](C(=O)NCc1ccco1)N(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccccc1 13151044 SKXVMQMAMHXJRY-FQEVSTJZSA-N 475.592 2.743 0 40 JFAB Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCCc2ccccc2)Cc2cccs2)cc1 13502957 ZIUJQIRLJYONRY-UHFFFAOYSA-N 485.631 2.723 0 40 JFAB CC(=O)N[C@@H](CC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)c1ccccc1 14077525 VEYZQECZYAXBDI-INIZCTEOSA-N 455.989 2.502 0 40 JFAB C[C@@H](NC(=O)CN1CCC[C@@H]1c1ccc2c(c1)OCCCO2)c1ccc(S(N)(=O)=O)cc1 14140331 XEMHQPPONVWRQL-OXQOHEQNSA-N 459.568 2.510 0 40 JFAB COc1ccc(C(=O)NCc2ccc(CN3CCCCC3)cc2)cc1S(=O)(=O)N(C)OC 14199881 PVVMDIYPHSEAOU-UHFFFAOYSA-N 461.584 2.793 0 40 JFAB Cc1ccc(NC(=O)CCc2c(C)nc3nc(C(F)(F)F)nn3c2C)cc1S(=O)(=O)N(C)C 14232161 KYBKVYASHDELFV-UHFFFAOYSA-N 484.504 2.890 0 40 JFAB CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1 15990329 SGDVVVVBUIMQNN-NHCUHLMSSA-N 489.613 2.977 0 40 JFAB CC[C@@H](C(=O)O[C@@H](C)C(=O)N1CC(=O)Nc2ccccc21)n1nnc(-c2ccc(Cl)cc2)n1 16289140 VVZOLJWWMZBBBT-GUYCJALGSA-N 468.901 2.862 0 40 JFAB COc1cc(NC(=O)CSc2nnc(N3CCOCC3)n2Cc2ccccc2)cc(OC)c1OC 17957198 BPGXONSVKHJPDL-UHFFFAOYSA-N 499.593 2.920 0 40 JFAB CCS(=O)(=O)N1CCC(C(=O)O[C@H](C(=O)Nc2cccc(OC)c2)c2ccccc2)CC1 19427021 HCHUZKBNNCTTGU-NRFANRHFSA-N 460.552 2.980 0 40 JFAB O=C(CN1CCN(C(=O)c2ccc(I)cc2)CC1)Nc1cccc(F)c1 19602174 DWAWSPCJQXYSAL-UHFFFAOYSA-N 467.282 2.827 0 40 JFAB CCOC(=O)[C@H]1C(=O)N(CCOC)c2nc3ccccc3n2[C@H]1c1cc(OC)c(OC)cc1OC 20802478 SPFVEYPNDKNLKE-YADHBBJMSA-N 483.521 2.824 0 40 JFAB COC(=O)c1cccc(CN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c1 23753707 ABLJMBDBVGHRFH-UHFFFAOYSA-N 453.358 2.742 0 40 JFAB O=C(CCNS(=O)(=O)c1ccc2ccccc2c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 23934773 BZDCNHMRLVBTPX-UHFFFAOYSA-N 481.574 2.581 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3CCCN(C(=O)Nc4ccccc4)C3)CC2)s1 25913182 XYKAYWONGZKJNR-SFHVURJKSA-N 476.624 2.834 0 40 JFAB Cc1cc(O[C@H](C)C(=O)O[C@H](CN2CCN(C)CC2)CN2C(=O)c3ccccc3C2=O)ccc1Cl 28293246 MKQQFVMCLBJMNI-UYAOXDASSA-N 499.995 2.871 0 40 JFAB Cc1nn(C)c2nc(-c3cccs3)cc(C(=O)NC[C@@]3(N4CCOCC4)CCSC3)c12 29348933 BTGWPCKDULWPDZ-QFIPXVFZSA-N 457.625 2.943 0 40 JFAB CC(=O)c1ccc(S(=O)(=O)N2CCN([C@@H](C)C(=O)NC34CC5CC(CC(C5)C3)C4)CC2)cc1 31412629 LGEQCEPOYGOYMB-GXSYWRQXSA-N 473.639 2.669 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCc3cc(Cl)c4c(c3)OCCO4)C2)cc1 32854764 WFFQLGZDURDRHX-QGZVFWFLSA-N 494.997 2.879 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)O[C@H](C)C(=O)Nc3ccc(N(C)C)cc3)cc2)C[C@@H](C)O1 32910403 QPHSIONTWSRBKS-FGTMMUONSA-N 489.594 2.735 0 40 JFAB CC(C)[C@@H](NC(=O)CN1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccc2c(c1)OCCCO2 35380403 LOKIKHNVJKCFOG-RUZDIDTESA-N 487.622 2.668 0 40 JFAB CN(C)c1ccc(NC(=O)Cn2cnc3c(nnn3Cc3cccc(C(F)(F)F)c3)c2=O)cc1 40477135 YUFJESMTOIXYKY-UHFFFAOYSA-N 471.443 2.760 0 40 JFAB Cc1ccc(-c2nnn(CN3CCN(c4cnn(-c5ccccc5)c(=O)c4Cl)CC3)n2)cc1 57293237 BBNVBBNEQPVRJY-UHFFFAOYSA-N 462.945 2.628 0 40 JFAB CC(C)CCn1c(=O)c2ccccc2n(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c1=O 57526091 NFLSRFCBKYZYIX-UHFFFAOYSA-N 452.530 2.697 0 40 JFAB COc1cc2[nH]c(=O)c(CNc3ccc(N4CCN(C(C)=O)CC4)cc3)cc2c(OC)c1OC 57712533 MCBFYVKZNUFBSF-UHFFFAOYSA-N 466.538 2.835 0 40 JFAB CC[C@@H](C)C(=O)N1CSC[C@H]1C(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCCCC2)c1 58394343 YJRXQRGBYBJROX-WBVHZDCISA-N 469.629 2.756 0 40 JFAB CN(C)[C@H]1CCN(C(=O)c2ncn3c(C4CCN(C(=O)c5ccsc5)CC4)ccnc23)C1 96155727 IFODOHGROOKUIM-SFHVURJKSA-N 452.584 2.587 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(C(=O)/N=c2/sc3cc(C(=O)OC)ccc3n2C)cc1 100820993 MTPHCEZYINYLAS-QURGRASLSA-N 461.565 2.798 0 40 JFAB COc1cc2s/c(=N\C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)n(C)c2cc1OC 101035571 XEEXHDFQNYWYJW-DQRAZIAOSA-N 461.565 2.783 0 40 JFAB O=C(COC(=O)CN1C(=O)[C@H]2CCCC[C@H]2C1=O)Nc1ccc2c(c1)OC1(CCCCC1)O2 103365445 MGOCIXCMTXDRLI-CALCHBBNSA-N 456.495 2.775 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 222377818 KEFDZILKCORJPJ-HNNXBMFYSA-N 469.966 2.717 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O 222459448 MHRACTSZKSWBJI-INIZCTEOSA-N 496.427 2.687 0 40 JFAB CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 222891094 ZZTXGIHGPLIHKR-KRWDZBQOSA-N 466.003 2.620 0 40 JFAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223032959 JPYQFQYWRPEFNR-FCEUIQTBSA-N 453.583 2.970 0 40 JFAB COC(=O)CSc1nnc(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccccc2)s1 223154970 GDFZPXNEEWKAKN-UHFFFAOYSA-N 478.577 2.881 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 224021462 UIHRCLQIKCBFGN-LJQANCHMSA-N 475.611 2.631 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 224857345 DIMBSUDNMVPDPP-SFHVURJKSA-N 463.575 2.844 0 40 JFAB COc1cccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1 260890866 LRCQMHDEZKXQGP-LJQANCHMSA-N 475.611 2.651 0 40 JFAB CCc1nnc(NC(=O)CSc2nnc(CN3CCOCC3)n2-c2ccc(Cl)cc2)s1 408544402 IIOVBZHTJOOMPV-UHFFFAOYSA-N 480.019 2.898 0 40 JFAB CCc1ccccc1NC(=O)COc1ccc(N2C[C@H](C(=O)NCCCOC)CC2=O)cc1 408615584 QWUOHZNQOQUEGQ-LJQANCHMSA-N 453.539 2.772 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 408616636 HIACWNAAFONFGL-UHFFFAOYSA-N 486.930 2.557 0 40 JFAB COc1ccccc1NC(=O)COC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408656537 FHJDVDTVWLYPKD-NYEBHZIQSA-N 474.513 2.595 0 40 JFAB CN(c1cccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)c1)S(C)(=O)=O 409118562 OFUMXIVHSNNJSE-UHFFFAOYSA-N 473.576 2.916 0 40 JFAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NC[C@@H]2CCCO2)cc1Cl 409389731 IQPJJWGBSSXUFJ-SFHVURJKSA-N 466.987 2.877 0 40 JFAB O=C(Cn1cnc2ccccc2c1=O)NC[C@H](c1ccc(C(F)(F)F)cc1)N1CCOCC1 504957727 QHRKLFZAUGOQKX-HXUWFJFHSA-N 460.456 2.605 0 40 JFAB COC(=O)[C@H]1C[C@@H]([C@]2(C(=O)OC)[C@H](C)CCN2C(=O)OC(C)(C)C)CN1C(=O)OC(C)(C)C 601014581 ZSUWMOZSLPLZCE-ZYZMLOSQSA-N 470.563 2.974 0 40 JFAB CCCCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)Cn3ccnc3)CCO2)C1=O 643555523 ADGTVOIRXZICCZ-AREMUKBSSA-N 468.598 2.915 0 40 JFAB O=C(c1ccccc1)N1CCCCC2(CCN(Cc3ccncc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1 643577596 BPJDSTPMMDOEEY-LOSJGSFVSA-N 495.620 2.645 0 40 JFAB C[C@@H](Cc1cnn(C)c1)NC(=O)c1ccc(Br)c(S(=O)(=O)NC(C)(C)C)c1 1615611229 XQUUUNHTVRQDST-LBPRGKRZSA-N 457.394 2.620 0 40 JFAB CC(=O)c1cc2c(cc1NS(=O)(=O)c1ccc(S(=O)(=O)N3CCCCCC3)cc1)OCO2 1351266 BWCRCPDQFBGFEV-UHFFFAOYSA-N 480.564 2.983 0 40 JFAB O=C(O)CCCNC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)o1 2257437 SNXOFHSJJMOWIR-WQLSENKSSA-N 465.256 2.523 0 40 JFAB COc1cc(C(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc(Cl)c1OC 3381428 AKQJVPMMGBCHKA-UHFFFAOYSA-N 459.886 2.951 0 40 JFAB CCCCn1c(N)c(N(CC(C)C)C(=O)CSc2ncnc3ccccc23)c(=O)[nH]c1=O 3534223 NOGSXIXBGMGVOF-UHFFFAOYSA-N 456.572 2.643 0 40 JFAB C1CC[C@H]2OCCOCCOCCO[C@H]3CCCC[C@H]3OCCOCCOCCO[C@H]2C1 3861617 QMLGNDFKJAFKGZ-NVPYSNMXSA-N 460.608 2.755 0 40 JFAB biogenic COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCc4ccccc43)cc2c1 6162965 SCFMERLVFXLPGK-WMZHIEFXSA-N 458.522 2.854 0 40 JFAB COc1ccc(S(=O)(=O)N[C@H](C(=O)N2CC[C@@]3(O)CCCC[C@@H]3C2)c2ccccc2)cc1 8016964 AGSUEVZKEZMOLO-UCFCWBNQSA-N 458.580 2.868 0 40 JFAB CC(=O)Oc1ccc(C(=O)[C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3[C@H]3C=CC=NN23)cc1 9164658 GZBMHJWVHBUUCC-CGXNFDGLSA-N 463.877 2.862 0 40 JFAB Cn1ccnc1[C@@H](NC(=O)COC(=O)c1cc(I)ccc1N)c1ccccc1 9219783 PTSDNWRRXJIKLI-SFHVURJKSA-N 490.301 2.670 0 40 JFAB C[C@@H]1CN(S(=O)(=O)c2cc(C(=O)OCc3cc(=O)n4ccsc4n3)ccc2Cl)C[C@@H](C)O1 9437183 FFSRQEIDQUFAOU-CHWSQXEVSA-N 497.982 2.564 0 40 JFAB Cc1nc(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)c2cnn(-c3ccccc3)c2n1 9465576 PKAZNEQEQSVIFZ-UHFFFAOYSA-N 454.537 2.502 0 40 JFAB CC(C)Oc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 9534009 UWQFKHXZSKIYHV-KRWDZBQOSA-N 476.551 2.679 0 40 JFAB C[C@@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)N2CCS[C@H]2c2ccccc2F)C1=O 9605099 KMMNKKZVDYUDKI-REWPJTCUSA-N 471.510 2.638 0 40 JFAB Cc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1S(=O)(=O)N(C)C 9689934 BGFGWMGPBGYRKD-UHFFFAOYSA-N 465.597 2.672 0 40 JFAB COc1ccc(C(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)cc1S(=O)(=O)N1CCCC1 9812565 OFBPAVFHPFZYAZ-UHFFFAOYSA-N 472.972 2.789 0 40 JFAB CNC(=O)[C@H]1CN(C(=O)c2cccc(S(=O)(=O)N3c4ccccc4C[C@H]3C)c2)c2ccccc2O1 9864846 NOTYJHXEGTVRQS-MZNJEOGPSA-N 491.569 2.980 0 40 JFAB CCOC(=O)c1cccc(NC(=O)C[C@H]2C(=O)N(c3cccc(C)c3)C(=O)N2CCOC)c1 9934200 MLEORNXTULFTGW-FQEVSTJZSA-N 453.495 2.984 0 40 JFAB C[C@H](OC(=O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl)C(=O)NC1CC1 10318027 RECUIPBDXPLIFI-INIZCTEOSA-N 491.997 2.675 0 40 JFAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)NCCc3nnc4ccccn34)CC2)c1C 11545356 QNGKXCYQTPEHIG-UHFFFAOYSA-N 469.611 2.723 0 40 JFAB Cc1cccc(NC(=O)CSc2nc(-c3cccs3)nc3c2c(=O)n(C)c(=O)n3C)c1 11758298 HYPHFRVRWWMFMF-UHFFFAOYSA-N 453.549 2.795 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)N2CCN(c3cnccn3)CC2)cc1)c1ccc(F)c(F)c1 11964060 SLFVVOFVAGNRBU-UHFFFAOYSA-N 459.478 2.518 0 40 JFAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)N3C[C@@H](C)O[C@H](C)C3)CC2)c(C)c1 12633783 KVYDKLGPTTWRTI-VAMGGRTRSA-N 480.627 2.580 0 40 JFAB COc1cc([C@H]2[C@@H](C(=O)OCC(C)C)C(=O)C[C@@](C)(O)[C@@H]2C(=O)OCC(C)C)ccc1O 12661320 FJZKABHJGTZDRK-IBPRQYQWSA-N 450.528 2.839 0 40 JFAB COc1cc(C(=O)OCc2nnc(-c3ccc(Cl)cc3)o2)ccc1OCC(=O)N1CCOCC1 12689328 YGYLAWLUYJESHJ-UHFFFAOYSA-N 487.896 2.993 0 40 JFAB CS(=O)(=O)N1CCCN(CC(=O)Nc2cc(-c3ccc4c(c3)CCC4)nn2-c2ccccc2)CC1 12775933 HBZUMWXIQPZOLV-UHFFFAOYSA-N 493.633 2.934 0 40 JFAB C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)CSc2nnc(-c3cccs3)o2)C1=O 12794487 ZTILOOKRLNAGCL-HXUWFJFHSA-N 457.537 2.865 0 40 JFAB COc1ccc(C(=O)O[C@H](C)C(=O)NC2CCCC2)cc1S(=O)(=O)N1CCCC[C@@H]1C 12817364 NLISAYSGPARJRE-JKSUJKDBSA-N 452.573 2.862 0 40 JFAB CCOC(=O)c1c(NC(=O)CSc2nnnn2C[C@@H]2CCCO2)sc2c1CC[C@H](C)C2 12817911 BAJUDFWZWSDBNV-STQMWFEESA-N 465.601 2.946 0 40 JFAB CCCCN(C(=O)C1CCN(C(=O)c2ccccc2C)CC1)c1c(N)n(CCCC)c(=O)[nH]c1=O 12853269 ABSSBPIEEIFSLF-UHFFFAOYSA-N 483.613 2.913 0 40 JFAB COc1ccccc1CN(C)C(=O)CCC(=O)N1CCN(S(=O)(=O)c2cc(C)ccc2C)CC1 12993189 BGXBUDWSZJORAF-UHFFFAOYSA-N 487.622 2.584 0 40 JFAB CCOC(=O)C1=C(CSc2nnnn2-c2ccccc2C)NC(=O)N[C@@H]1c1cccs1 13039534 NWYIYEABCWPWOS-QGZVFWFLSA-N 456.553 2.996 0 40 JFAB NS(=O)(=O)c1cc(Cl)c(NC(=O)COC(=O)c2cc(Br)ccc2O)c(Cl)c1 13097333 UXVITKJMNUGTRX-UHFFFAOYSA-N 498.138 2.904 0 40 JFAB COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccc(NS(C)(=O)=O)cc2)o1 13496154 COUBVNFOVHVBRQ-UHFFFAOYSA-N 462.509 2.626 0 40 JFAB COc1ccc([C@H](c2nnnn2C2CCCC2)N2CCN(C(=O)c3ccco3)CC2)cc1OC 13503924 QKJFKZPGUWCGMZ-JOCHJYFZSA-N 466.542 2.946 0 40 JFAB COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc(S(=O)(=O)N2C[C@@H](C)C[C@@H](C)C2)c1 15607175 HIEKGTOPISHQGE-SVMVAKDDSA-N 458.580 2.867 0 40 JFAB COc1ccc(C(=O)N(C)CC(=O)Nc2cccc3ccccc23)cc1S(=O)(=O)N1CCOCC1 15997961 IOHJSQCCTCYQLY-UHFFFAOYSA-N 497.573 2.580 0 40 JFAB CCn1cc(C(=O)N2CCN(C(=O)Cc3ccccc3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 16839010 CIELXESKJWJPTJ-UHFFFAOYSA-N 469.545 2.686 0 40 JFAB COc1ccccc1N1CCN(C(=O)COC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)CC1 18223571 QBBZSANEIJTDGT-MDZDMXLPSA-N 470.522 2.626 0 40 JFAB Cc1ccc(SCC(=O)OCC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c(C)c1 19014973 PLLZRIAKPIJJLA-UHFFFAOYSA-N 476.620 2.613 0 40 JFAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCn2ccnc2)cc1C 22247470 NXRKHBDNAFVETC-QFIPXVFZSA-N 470.595 2.686 0 40 JFAB CCOc1ccc(NC(=O)CN2CCN(Cc3cccs3)CC2)cc1S(=O)(=O)N1CCCC1 22792359 JVQBZIVDJDJGBB-UHFFFAOYSA-N 492.667 2.688 0 40 JFAB Cc1cc(C(=O)CN2CCN(CC(=O)N3CCCC3)CC2)c(C)n1CCc1ccc(F)cc1 22805387 HFAAICQLXNNVBQ-UHFFFAOYSA-N 454.590 2.909 0 40 JFAB CN1CCN(CCCNC(=O)CN(c2cccc(Cl)c2Cl)S(=O)(=O)c2ccccc2)CC1 22829487 INEBFQXNQKYQHB-UHFFFAOYSA-N 499.464 2.942 0 40 JFAB O=C(/C=C/c1ccc(Cl)cc1)O[C@@H](CN1CCOCC1)CN1C(=O)c2ccccc2C1=O 28293210 GXWILCIGPXZHLZ-VQFGERMISA-N 454.910 2.893 0 40 JFAB CC(C)(C)OC(=O)N1CC=C(n2c(=O)n(CN3CCN(c4ncccn4)CC3)c3ccccc32)CC1 32937601 DLSOMPIYOQCPEB-UHFFFAOYSA-N 491.596 2.854 0 40 JFAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)COC(=O)CCNS(=O)(=O)c1ccc2ccccc2c1 40161879 FLWZNAXDBPQVGC-KRWDZBQOSA-N 495.557 2.815 0 40 JFAB COc1ccc(CCNC(=O)Cn2c(=O)n(-c3ccccc3F)c(=O)c3sccc32)cc1OC 67217909 MKZZGCDIUTXWNB-UHFFFAOYSA-N 483.521 2.729 0 40 JFAB CCOC(=O)c1ccccc1NC(=O)Cn1nnc(C(=O)Nc2cc(OC)ccc2OC)c1C 71327062 TXSBQMJALFGRIZ-UHFFFAOYSA-N 467.482 2.671 0 40 JFAB COc1ccc(C(=O)COC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1 100603545 LCBTYESDOSLVJA-SNDTZCJISA-N 459.498 2.840 0 40 JFAB CC(C)C[C@@H](C(=O)O)N1C(=O)[C@@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5cccnc5)[C@H]34)[C@@H]2C1=O 100922324 BDHMULYMCDXLER-NUDGQEKKSA-N 499.614 2.804 0 40 JFAB COC(=O)CN1C(=O)N/C(=C/c2cc(Br)ccc2OCc2ccc(C(=O)O)cc2)C1=O 108238846 SOOSOEZIZQUYAM-CXUHLZMHSA-N 489.278 2.792 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 222626011 DKAZWHVYJHUVHZ-GOSISDBHSA-N 463.575 2.844 0 40 JFAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)N(C)Cc3nc(-c4ccccc4)no3)s2)cc1 222626611 HTOCSAXFCRCXMT-UHFFFAOYSA-N 470.536 2.970 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 222862773 YSZXYJSMGVYDLD-SFHVURJKSA-N 475.611 2.748 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)cc1 223065892 CNZVTXKVEKOXIJ-MRXNPFEDSA-N 483.612 2.519 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 224251754 CTXSUSCHOMQQHJ-OAQYLSRUSA-N 481.565 2.983 0 40 JFAB CCOc1ccc(-c2noc(CNC(=O)[C@H](C)N(c3ccc(F)c(F)c3)S(C)(=O)=O)n2)cc1 224673258 IEWZRDPUGBVAGG-ZDUSSCGKSA-N 480.493 2.884 0 40 JFAB CS(=O)(=O)N(c1ccc(F)cc1)[C@@H](Cc1ccc(I)cc1)C(=O)O 225159533 XYPVSKAPMXEICQ-HNNXBMFYSA-N 463.268 2.892 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)COc1ccc(I)cc1 225437410 ZXLPGMOBGBHGQU-CYBMUJFWSA-N 470.282 2.972 0 40 JFAB O=C(Nc1ccc(C(=O)N2CCCCC2)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 225564226 ABIQVVMITLQZRT-UHFFFAOYSA-N 457.552 2.586 0 40 JFAB Cc1ccc(NC(=O)c2cccc([C@@H]3CCCN3C(=O)CN3CCN(C(C)C)CC3)n2)nc1 257277955 OADJLHYICQJLSG-QFIPXVFZSA-N 450.587 2.727 0 40 JFAB O=C(NC[C@H]1COc2ccccc2O1)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 260901796 ODJMXXNLZPTFTI-YADARESESA-N 480.542 2.740 0 40 JFAB Cc1c(Br)ccc(NC(=O)COC(=O)CCN2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1C 408671269 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JFAB Cc1ccc(C)c(S(=O)(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2cccs2)c1 12342420 WIUGVRPLAFXFQQ-UHFFFAOYSA-N 456.611 2.567 0 40 JFAB O=C(CSc1nnnn1Cc1cccs1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl 12681674 HAAXEMKYISQLOS-UHFFFAOYSA-N 499.043 2.952 0 40 JFAB C[C@@H]1CCc2c(sc3nc(CN4CCOCC4)nc(N4CCC[C@@H](C(=O)N5CCOCC5)C4)c23)C1 12848791 PNHWQSWHOPOFJW-RTBURBONSA-N 499.681 2.724 0 40 JFAB C[C@@H](OC(=O)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)C(=O)NC12CC3CC(CC(C3)C1)C2 12975602 HFGDIJCAYRPFJX-HZHGMAACSA-N 499.633 2.864 0 40 JFAB O=C(c1ccc(-c2nnco2)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 13017635 RILSRLWLEURKTP-UHFFFAOYSA-N 452.536 2.762 0 40 JFAB C[C@@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CC(=O)N(Cc2ccco2)C2=CCCCC2)C1=O 14246556 POCMFAJDUHGULY-DEOSSOPVSA-N 475.509 2.509 0 40 JFAB COc1ccc(C(=O)OCc2cc(=O)n3ccccc3n2)cc1S(=O)(=O)N1C[C@H](C)C[C@@H](C)C1 14760671 SGQCECDWTSJKPT-IAGOWNOFSA-N 485.562 2.727 0 40 JFAB Cc1cc(C(=O)Nn2cnc3ccccc3c2=O)cc(S(=O)(=O)N2CCC(C)CC2)c1C 15625325 FUCVRBVHAQILLQ-UHFFFAOYSA-N 454.552 2.818 0 40 JFAB Cc1cc(OCC(=O)NCCC(=O)N2CC[C@]3(O)CCCC[C@H]3C2)c2c(C)c(C)c(=O)oc2c1 15954986 DSJLURPRTPFQLA-AFMDSPMNSA-N 470.566 2.757 0 40 JFAB biogenic Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3ccc(F)cc3)cc(C(=O)NC[C@H]3CCCO3)c12 16992740 QKCYMIYGBWEWDP-QZTJIDSGSA-N 472.542 2.814 0 40 JFAB C[C@H]1C[C@@H](C)CN(C(=O)CSc2nnc(CN(c3ccc(F)cc3)S(C)(=O)=O)n2C)C1 20416313 SGTWPWZZYKXJGX-GASCZTMLSA-N 469.608 2.517 0 40 JFAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c1 22804218 BKTHSUWZRWOOKR-QFIPXVFZSA-N 467.566 2.914 0 40 JFAB O=C1C[C@H](N2CCN(S(=O)(=O)c3ccccc3F)CC2)C(=O)N1c1cccc(Cl)c1Cl 25480912 OYHVINDQSICESL-INIZCTEOSA-N 486.352 2.771 0 40 JFAB COc1ccc(NC(=O)CCCNS(=O)(=O)c2ccc3c(c2)OCCCO3)c(OC)c1 26677027 YIWHBDGCRKDEEZ-UHFFFAOYSA-N 450.513 2.562 0 40 JFAB CCCNC(=O)[C@H]1CN(C(=O)c2nn(-c3ccccc3F)c(C)cc2=O)c2ccccc2O1 32768273 AVURJUZXHPYRKC-OAQYLSRUSA-N 450.470 2.614 0 40 JFAB CCOc1ccc(N2C(=O)/C(=C/c3cn(CC(N)=O)c4ccccc34)N(CC(=O)OC)C2=S)cc1 39556829 VTUKKCCPLLFRTB-MTJSOVHGSA-N 492.557 2.673 0 40 JFAB COC(=O)C1=C(CN2CCC(NC(=O)OC(C)(C)C)CC2)NC(=O)N[C@H]1c1ccc(C)cc1 51318331 HMEZMQCHEOIRSP-FQEVSTJZSA-N 458.559 2.765 0 40 JFAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccc(F)cc3)CC1)n2C/C=C/c1ccccc1 56952848 QWOIHWOKOJHCHJ-VMPITWQZSA-N 474.540 2.598 0 40 JFAB CCOc1ccc([C@@H]2NC(=O)NC(CN3CCN(c4cccc(C)c4)CC3)=C2C(=O)OC)cc1 57415374 WKOREDAYVLENIM-DEOSSOPVSA-N 464.566 2.997 0 40 JFAB COCCn1c(SCC(=O)NCCc2ccc(OC)c(OC)c2)nc2ccsc2c1=O 57425691 OUKGUSZIXVPEJK-UHFFFAOYSA-N 463.581 2.573 0 40 JFAB CCOc1ccc(-c2noc(CCC(=O)N3CCN(C(=O)c4cccc(O)c4)CC3)n2)cc1 58304499 BHNNQGYZUCLEAL-UHFFFAOYSA-N 450.495 2.758 0 40 JFAB CCc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3CC(=O)Nc3ccc(Br)cc3)C2=O)cc1 101166132 LNAMHLPHELFFQT-MSOLQXFVSA-N 456.300 2.943 0 40 JFAB O=C(CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 102399734 ABGJAIFFDGQZHK-CALCHBBNSA-N 479.986 2.794 0 40 JFAB COc1ccc(NS(=O)(=O)c2cc(C(=O)/N=c3/sccn3C)ccc2OC)c(OC)c1 102758287 QBMJOMMGAQSCHB-QZQOTICOSA-N 463.537 2.654 0 40 JFAB CCCC[Sn](CCCC)(OC(=O)/C=C\C(=O)OC)OC(=O)/C=C/C(=O)OC 203098905 WNDWDJLPMLWBHW-HQDLFZNKSA-L 491.125 2.574 0 40 JFAB O=C(O)CCCCCN1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5cccnc5)[C@H]34)[C@@H]2C1=O 217610591 VODJFQRTEAQHSN-WOSXMNRGSA-N 499.614 2.950 0 40 JFAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O 222816512 GECVVLKNNDZEMV-QFIPXVFZSA-N 475.611 2.793 0 40 JFAB CCCNS(=O)(=O)c1ccc(CCC(=O)N(C)Cc2cc(OC)c(OC)c(OC)c2)cc1 222870599 KDXLDHHETWSWRS-UHFFFAOYSA-N 464.584 2.992 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 223785331 XYUPJCNFYWKCAR-GOSISDBHSA-N 463.575 2.762 0 40 JFAB Cc1ccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@@H](C)C(=O)NC2CCCC2)cc1 223810918 NJGWNSKIMPPHNR-SFHVURJKSA-N 483.590 2.616 0 40 JFAB CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O 224615873 DMNDUMGEMXQRED-QHCPKHFHSA-N 487.622 2.641 0 40 JFAB CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 225432513 IEPKXWTZLHSJHL-QFIPXVFZSA-N 459.612 2.829 0 40 JFAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 225654346 LQOXSYYTNFRGQE-JXFKEZNVSA-N 489.569 2.692 0 40 JFAB CCCn1c(=O)sc2cc(S(=O)(=O)NCc3cc(OC)c(OC)c(OC)c3)ccc21 225732397 DTZZXZCIOAADRU-UHFFFAOYSA-N 452.554 2.977 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)OC)c2)cc1 225818906 KIQXBSRQIOPHNT-UHFFFAOYSA-N 460.961 2.958 0 40 JFAB COc1cc(CN(C)C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc(OC)c1OC 226081679 DRHFLRSUXLLQJJ-QGZVFWFLSA-N 480.558 2.911 0 40 JFAB CC(C)(C)C1CCN([C@H]2[C@H](NC(=O)Cn3cccn3)C[C@@H](Oc3ccccc3F)[C@@H]2O)CC1 257254584 KDTHOXHSGRNWOV-ZXMXYHOLSA-N 458.578 2.846 0 40 JFAB CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 261002284 RUOHXDJGHVXRBJ-SFTDATJTSA-N 488.654 2.674 0 40 JFAB COc1c2c(cc3c1[C@H](c1c(O)n(-c4ccc(C)cc4)c(S)nc1=O)N(C)CC3)OCO2 1322867 QFJYIXAGLKQZRE-GOSISDBHSA-N 453.520 2.850 0 40 JFAB biogenic Cc1ccc2c(COC(=O)[C@@H](NS(=O)(=O)c3ccc(Cl)cc3)[C@@H](C)O)cc(=O)oc2c1 3313499 XFYSJGGPTXEHFG-XCLFUZPHSA-N 465.911 2.526 0 40 JFAB O=C(COC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)NCc1ccc2c(c1)OCO2 3346614 CRTYKMJEEYSOQJ-UHFFFAOYSA-N 474.516 2.751 0 40 JFAB CCN(CC)CCCNC(=S)N(CCN1CCOCC1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 6193096 DLIDKIZYCLCWMQ-UHFFFAOYSA-N 487.714 2.886 0 40 JFAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cnc4scc(C)n4c3=O)cc2)nc(C)n1 6528610 LPNTYCPRQUPMQF-UHFFFAOYSA-N 470.536 2.524 0 40 JFAB COc1ccc(C[C@@]2(C)NC(=O)N(Cc3nc(N)nc(Nc4ccccc4C)n3)C2=O)cc1OC 9118443 VFUPCZZZKQWVHN-XMMPIXPASA-N 477.525 2.576 0 40 JFAB O=C(COC(=O)c1c2c(nc3ccccc13)CCC2)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 9138623 AEFOKSMOAYQBPB-UHFFFAOYSA-N 495.557 2.540 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCC(=O)NCc3cccc(Cl)c3)C2)cc1 9184351 BROQCGBGZHHESF-GOSISDBHSA-N 494.013 2.572 0 40 JFAB COc1ccc(NC(=O)CSc2nc(-c3cccs3)nc3c2c(=O)n(C)c(=O)n3C)c(OC)c1 9411529 SQSREBMHWIJSKO-UHFFFAOYSA-N 499.574 2.504 0 40 JFAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3cccc(Cl)c3)CC2)N[C@H]1c1ccccc1OC 9422812 RXKKMOWJCICBBT-RTWAWAEBSA-N 470.957 2.877 0 40 JFAB O=C(O)CC[C@@H]1N[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]12 9451493 CWARPMJJSVMONJ-FAODYONGSA-N 488.327 2.779 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CN1C(=O)CC2(CCCC2)C1=O 9453856 WIFJEOFKIQELKG-UHFFFAOYSA-N 477.583 2.518 0 40 JFAB Cc1cccc(CN2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3C/C=C/c3ccccc3)CC2)c1 9714523 BPVAZAMQOHZJIO-KPKJPENVSA-N 470.577 2.767 0 40 JFAB Cc1cccc(C)c1-n1nnnc1SCC(=O)N(Cc1cccs1)[C@H]1CCS(=O)(=O)C1 9728822 XTYURGGJZJEKFV-INIZCTEOSA-N 477.637 2.649 0 40 JFAB COc1ccc(S(=O)(=O)Nc2c(C(=O)N3CCOCC3)oc3ccccc23)cc1NC(C)=O 9881847 CNJURQASFKEKOX-UHFFFAOYSA-N 473.507 2.673 0 40 JFAB C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)O[C@H](C)C(=O)Nc1nc(-c2ccccc2)cs1 9988112 IEBGZTUTUVWWSJ-UONOGXRCSA-N 484.559 2.808 0 40 JFAB Cc1cc(NC(=O)COC(=O)CN2C(=O)N[C@]3(C[C@@H](C)CC(C)(C)C3)C2=O)n(-c2ccccc2)n1 10021198 CCOOAEDHBXSRTF-LMKMVOKYSA-N 481.553 2.799 0 40 JFAB Cn1ccnc1[C@H](NC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)c1ccc(F)cc1 10656463 WHJMGRXJQXWSRN-LJQANCHMSA-N 462.572 2.927 0 40 JFAB COc1ccc(C(=O)N2CCC[C@H](c3nnc4n3CCCCC4)C2)cc1S(=O)(=O)N1CCCC1 11087081 XTVIPAKAVMJBOU-IBGZPJMESA-N 487.626 2.817 0 40 JFAB Cc1coc2cc3oc(=O)c(CC(=O)NCCc4ccc(S(N)(=O)=O)cc4)c(C)c3cc12 11865910 JKPUEMHGGJMWIP-UHFFFAOYSA-N 454.504 2.705 0 40 JFAB CS(=O)(=O)c1ccc(S(=O)(=O)NCC2(c3ccc4c(c3)OCCO4)CCCC2)cc1 12782676 WYWBUNZWKFHQNN-UHFFFAOYSA-N 451.566 2.652 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cc1ccc(Br)cc1 12798242 QCDBXJLOZLLZIU-UHFFFAOYSA-N 453.358 2.960 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1sc2c(c1C(N)=O)CC[C@@H](C)C2 13042142 IDSOIJFMQHEEDR-CYBMUJFWSA-N 477.608 2.553 0 40 JFAB CCOC(=O)C1CCN(C(=O)[C@@H](C)OC(=O)C2CCN(C(=O)c3ccccc3C)CC2)CC1 13227345 YGIHGUKKCYTDBV-GOSISDBHSA-N 458.555 2.581 0 40 JFAB COc1ccc(F)cc1S(=O)(=O)N(C)CC(=O)Nc1ccc(I)cc1 13580978 DQKYGSHRASRKQO-UHFFFAOYSA-N 478.283 2.698 0 40 JFAB CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(OC)cc2)C1)C(=O)Nc1nccs1 13629664 MMEKXAOIGMUOLB-MDZRGWNJSA-N 494.639 2.722 0 40 JFAB CC[C@H](C(=O)Nc1ccccc1C(=O)N1CCOCC1)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714849 DVDNEDOPHDZCSG-HXUWFJFHSA-N 479.986 2.996 0 40 JFAB O=C(/C=C/c1cnn(-c2ccccc2)c1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 14113316 JVFGQWUAWIYFLQ-KPKJPENVSA-N 454.527 2.948 0 40 JFAB CCOc1ccc(NS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1S(=O)(=O)N1CCCC1 15245845 PHGAXOLMKGSLSJ-UHFFFAOYSA-N 493.607 2.580 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccccc1C(=O)N1CCCCC1 16014454 AUKZHKTWWBEREB-UHFFFAOYSA-N 471.579 2.894 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)Cc3ccccc3N3CCOCC3)CC2)cc1 16110847 KZROKIVANVLVSR-UHFFFAOYSA-N 471.623 2.891 0 40 JFAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)N[C@@H]1c1ccc(Cl)cc1 20637077 RACYRPGIENXBMK-FCHUYYIVSA-N 498.967 2.593 0 40 JFAB O=C(CN1CCN([C@@H](C(=O)O)c2c(-c3ccccc3)[nH]c3ccccc23)CC1)NC[C@@H]1CCCO1 20730664 LVQGZOVBNTVDFH-RXFWQSSRSA-N 476.577 2.873 0 40 JFAB O=C(COC(=O)c1nn(-c2ccc(F)cc2)c2c1CCC2)NCC(=O)Nc1ccc(F)c(F)c1 21696843 KNKARJPCKOQDLI-UHFFFAOYSA-N 472.423 2.690 0 40 JFAB CCCn1c(COC(=O)[C@@H]2CC(=O)N(C3CCCC3)C2)nc2cc(S(=O)(=O)N(C)C)ccc21 22114987 LDHWRJXRKDXJAN-MRXNPFEDSA-N 476.599 2.531 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)Nc2cccc(C(=O)N3CCC[C@@H](C(=O)N4CCOCC4)C3)c2)c1 22377163 BAYOUYKCCDBSTG-OAQYLSRUSA-N 485.606 2.815 0 40 JFAB COc1ccccc1N1CCN(C[C@H](O)COc2ccccc2OCc2nc(C)no2)CC1 22612045 DWRFZFXWVBBGAP-IBGZPJMESA-N 454.527 2.528 0 40 JFAB COc1ccc([C@H](c2nnnn2C[C@H]2CCCO2)N2CCN(C3CCCC3)CC2)cc1OC 22929028 RAUQECWNAXZBJU-NFBKMPQASA-N 456.591 2.519 0 40 JFAB CN1CCN(C[C@H]2C[C@@H](C(=O)NCCc3c[nH]c4ccccc34)CN(Cc3ccc(O)cc3)C2)CC1 23352283 IVLRTMGFNOOMNE-ILBGXUMGSA-N 489.664 2.918 0 40 JFAB Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1 23956481 MSKVVCOVANEWFF-QFIPXVFZSA-N 464.591 2.793 0 40 JFAB CSCC[C@H](NC(=O)C1=NN(c2ccc(F)cc2)[C@H](C(N)=O)C1)c1nc2ccccc2[nH]1 29975947 BMKQAQKRYFQRDE-HKUYNNGSSA-N 454.531 2.733 0 40 JFAB COCCNC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 30757002 FRMCASJLXQPWTF-NRFANRHFSA-N 487.622 2.676 0 40 JFAB Cc1ccc(-n2c(SCc3nnc4n(C)c(=O)c5sccc5n34)nnc2N2CCOCC2)cc1 32931631 VGVAYRFINBMFCH-UHFFFAOYSA-N 494.606 2.661 0 40 JFAB COc1ccc(C2=NO[C@@H]3[C@H]4C[C@@H]([C@@H]23)[C@H]2C(=O)N(c3ccc(OC(C)=O)cc3)C(=O)[C@@H]42)cc1OC 33821775 TVMGXNWVTCMLQN-HPOROXGISA-N 476.485 2.804 0 40 JFAB CC1(C)[C@H](CC(=O)N[C@H](O)C(Cl)(Cl)Cl)C[C@@H]1C(=O)N[C@H](O)C(Cl)(Cl)Cl 35181695 OGTLIIHRGUPOEW-NAXOPYRSSA-N 479.015 2.648 0 40 JFAB Cc1cc(NC(=O)CSc2nnc(N3CCN(C(=O)Cc4cccs4)CC3)s2)no1 35597066 AQNBXOPPWSSJBW-UHFFFAOYSA-N 464.598 2.518 0 40 JFAB O=C1CCCN1c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 38752067 XFKFFQGBDBVQOC-UHFFFAOYSA-N 478.577 2.872 0 40 JFAB COCC(=O)N1CCN(c2oc(-c3ccccc3F)nc2S(=O)(=O)c2ccc(F)cc2)CC1 40488391 KIDUAHZLWKNFTK-UHFFFAOYSA-N 477.489 2.748 0 40 JFAB CCOC(=O)[C@@H]1CCCCN1S(=O)(=O)N(C)CCCc1cc(-c2cccc(F)c2)n[nH]1 58065466 NQOUQGKCOZRSIQ-FQEVSTJZSA-N 452.552 2.743 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3ccc(C(C)=O)cc3)CC2)NC(=O)N[C@H]1c1ccccc1OC 67287588 YFFDPSYAZXIIEW-VWLOTQADSA-N 492.576 2.891 0 40 JFAB C[C@]1(c2ccc(Cl)cc2Cl)NC(=O)N(C[C@@H](O)CN2CCN(c3ccccc3)CC2)C1=O 69926268 LQSYETGWEYBFAU-FDDCHVKYSA-N 477.392 2.944 0 40 JFAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(C(=O)c3ccccc3)CC1)n2Cc1cccc2ccccc12 72260230 DVTBRLOFUAWWGC-UHFFFAOYSA-N 494.555 2.587 0 40 JFAB COc1ccc2c(c1OC)C(=O)N1CCc3c(Br)c(OC)c4c(c3[C@H]1[C@@H]2O)OCO4 95470467 KXRBFODKEMDLDG-JKSUJKDBSA-N 478.295 2.990 0 40 JFAB NC(=O)C1(Nc2ccc(F)cc2)CCN([C@H]2CC(=O)N(Cc3ccc(Cl)cc3)C2=O)CC1 100211151 UNVAZFMNMVDZHR-IBGZPJMESA-N 458.921 2.539 0 40 JFAB O=C1C[C@H](c2ccc(OCCCCCCOc3ccc([C@H]4CC(=O)NC4=O)cc3)cc2)C(=O)N1 100667658 CUOGGHGQUZPYMN-FGZHOGPDSA-N 464.518 2.965 0 40 JFAB CNC(=O)[C@@H]1CN(CC(=O)N[C@@H](c2ccc3c(c2)OCCCO3)C(C)C)c2ccccc2O1 102552106 ACLOUXZFBQUOBV-LADGPHEKSA-N 453.539 2.675 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 222370322 JLFMHKGRVOFMPO-KRWDZBQOSA-N 466.003 2.886 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 222423064 KLGFRXALLSVADV-OAHLLOKOSA-N 469.966 2.717 0 40 JFAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 223169906 JLBWQECSSZGKDC-INIZCTEOSA-N 491.997 2.818 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 223402365 YLIWHCKHYIEECW-QFIPXVFZSA-N 493.601 2.934 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 224874178 HZYFFSVXNXNJBE-QGZVFWFLSA-N 489.569 2.694 0 40 JFAB CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O 225052343 GTQCCJLPNIAIED-FQEVSTJZSA-N 489.638 2.756 0 40 JFAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 225222326 HFZASQPTFXRFCV-ZWKOTPCHSA-N 493.601 2.932 0 40 JFAB COc1ccc(Nc2nc(/C=C3/SCCN3C(=O)CN(C)S(C)(=O)=O)cs2)cc1 225252110 ZXODWPCERVMFBR-LICLKQGHSA-N 454.599 2.661 0 40 JFAB Cn1c(=O)oc2cc(NC(=O)CN3CC[C@@]4(CCCO4)[C@@H](OCc4ccccc4)C3)ccc21 257205831 BATUMDGAGIWCJF-DHLKQENFSA-N 451.523 2.910 0 40 JFAB CC(=O)N[C@@]12CNCC[C@@H]1[C@@H](c1ccccc1)N(CC1(O)CCN(c3ccc(C)cc3)CC1)C2 257338712 YYPUZAZUUIDXSJ-STROYTFGSA-N 462.638 2.868 0 40 JFAB COc1ccc(CN(C(=O)CN(c2ccccc2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)cc1 260761376 DFYDBPSDCQOQPN-LJQANCHMSA-N 487.622 2.937 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCOCC4)o3)c(=O)n2[C@H]1c1ccc(C)cc1 408823531 FWCGQLJVKHKRNN-FIWMFUAISA-N 493.585 2.536 0 40 JFAB CN1CCCCCCCCO[C@@H]2CN(C(=O)Cn3cccn3)C[C@H]2Oc2ccccc2C1=O 643582374 WKUCETPZWTWFNT-DHIUTWEWSA-N 454.571 2.984 0 40 JFAB COc1ccc(OC)c(N(CC(=O)NCc2ccccn2)S(=O)(=O)c2ccc(C)cc2)c1 879995 PCCMSFBLAOEFMN-UHFFFAOYSA-N 455.536 2.919 0 40 JFAB C[C@@H](Sc1nnc(-c2ccccc2)n1C)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 2645679 HQDDFRDGRTZCAZ-MRXNPFEDSA-N 487.607 2.622 0 40 JFAB CC[C@@H](C)[C@@H](NC(=O)[C@H]1N=C(c2csc([C@H](O)Cc3ccccc3)n2)O[C@H]1C)C(=O)OC 8652756 YHXNIADCBNGDJB-CTMNZFAUSA-N 459.568 2.657 0 40 JFAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CC(=O)N1CCC(Cc2ccccc2)CC1 8709253 LKVIXCANYXJUSH-HSZRJFAPSA-N 472.655 2.773 0 40 JFAB CC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)c1 8720981 NNUOIMAVLAIECC-KRWDZBQOSA-N 487.578 2.924 0 40 JFAB CC[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N(C)CC(=O)Nc2ccccc2Cl)C1=O 8942457 WHMUTQRFPGUUGL-JOCHJYFZSA-N 460.893 2.733 0 40 JFAB CCOc1ccc(NC(=O)c2ccc(=O)n(Cc3ccccc3)n2)cc1S(=O)(=O)N1CCCC1 9257099 OXCLRWKCVKVVTC-UHFFFAOYSA-N 482.562 2.727 0 40 JFAB C[C@@H](CSc1nc2ccccc2o1)Cn1c(N2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C 9518766 GZBKYXOEUGRDER-CQSZACIVSA-N 454.556 2.983 0 40 JFAB O=C(CCc1nc(-c2ccc(F)cc2)no1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 9605925 FOSPTMBPLHRDNG-UHFFFAOYSA-N 476.505 2.871 0 40 JFAB COc1ccc(-n2ccn3c(CCC(=O)N4CCN(c5cc(C)ccc5C)CC4)nnc3c2=O)cc1 9688374 ARGJGCSAYMALFJ-UHFFFAOYSA-N 486.576 2.787 0 40 JFAB CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1 9714358 BEFMDCAEPBBAKP-UHFFFAOYSA-N 466.519 2.657 0 40 JFAB COc1ccc(C2=NN(c3nc(-c4c(N)n(C)c(=O)n(C)c4=O)cs3)[C@@H](c3ccco3)C2)cc1 9728989 PYAPAUAEABTRIT-QGZVFWFLSA-N 478.534 2.747 0 40 JFAB Cc1ccc(CNC(=O)C(=O)NCC[C@H]2CCCCN2S(=O)(=O)c2ccc(F)cc2)cc1 9743740 QKTVVPBPPIEZFB-HXUWFJFHSA-N 461.559 2.500 0 40 JFAB O=C(NCC[C@@H]1CCCCN1S(=O)(=O)c1cccs1)C(=O)NCc1ccc(Cl)cc1 9746489 NJPDXRZDZOHMNP-KRWDZBQOSA-N 470.016 2.767 0 40 JFAB O=C([C@H]1CN(C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c2ccccc2O1)N1CCCCC1 9799467 GRJKVDDNAKFGMN-HSZRJFAPSA-N 483.590 2.891 0 40 JFAB CCOc1ccc(N(CC(=O)NC[C@H]2CCCO2)S(=O)(=O)c2cc(C)ccc2OC)cc1 10300192 AYSMKBXBWFTCKT-HXUWFJFHSA-N 462.568 2.893 0 40 JFAB COc1cc(Cl)c(C)cc1NC(=O)CN1C[C@@H](C(=O)N2CCOCC2)Oc2ccccc21 12538171 ZIGVIRGYQAAQBH-NRFANRHFSA-N 459.930 2.722 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(N4CCCC4)cc3)CC2)c1 12555076 NPWNGOYMCAWMRV-UHFFFAOYSA-N 456.612 2.849 0 40 JFAB NS(=O)(=O)c1ccc(CCNC(=O)CN2CCCC[C@H]2c2nc3ccccc3s2)cc1 12680562 ASHFMTRBNHIPNI-IBGZPJMESA-N 458.609 2.830 0 40 JFAB O=C1CCCN1c1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1 12698856 PKHRIFLVOQWWDX-UHFFFAOYSA-N 499.614 2.662 0 40 JFAB Cc1ccc(NC(=O)CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1Br 12936013 YOVZNVFSIPYATJ-UHFFFAOYSA-N 466.401 2.844 0 40 JFAB C[C@@H](CNC(=O)[C@@H](C)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccccc1 13137186 CKDQJPSDQOKKBZ-ZWKOTPCHSA-N 450.004 2.955 0 40 JFAB COCCNC(=O)[C@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccc(OC)cc1 13508474 NSVVDUGSPSJPOY-QHCPKHFHSA-N 463.494 2.570 0 40 JFAB Cc1ccc(S(=O)(=O)N2C(=O)CC[C@@H]2C(=O)NCc2nc(-c3ccc(Cl)cc3)no2)cc1 13517631 OFSUHOHGZPDRBB-QGZVFWFLSA-N 474.926 2.695 0 40 JFAB CC(C)(C)N1C(=O)[C@@H]2[C@@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O 13573972 NBHYGULQCYBWMP-FLFXDLLNSA-N 453.926 2.807 0 40 JFAB Cn1ncc2c(N3CCN(CC(=O)Nc4cc(C(F)(F)F)ccc4Cl)CC3)ncnc21 14856221 KMLHHYFTUCXAON-UHFFFAOYSA-N 453.856 2.796 0 40 JFAB Cc1ccc2nc(NC(=O)CSc3nc(=O)n(CCN4CCOCC4)c4c3CCC4)sc2c1 15823708 VLSQHJQCGMXATP-UHFFFAOYSA-N 485.635 2.713 0 40 JFAB COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2nnc(CN3CCCC3=O)n2-c2ccccn2)c1C 21442673 NPPXMFGBRGBNOM-HNNXBMFYSA-N 482.566 2.880 0 40 JFAB COc1ccc(-c2nn(-c3ccccc3)cc2CN2CCN(CC(=O)N3CCOCC3)CC2)cc1 22790828 HVRPIBWNIUYZQM-UHFFFAOYSA-N 475.593 2.524 0 40 JFAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N[C@@H](CN2CCOCC2)c2ccccc2)C1=O 23955662 ALAHPTOUFFUBPW-RBJSKKJNSA-N 486.572 2.797 0 40 JFAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)N[C@@H]1CCCc2ccccc21 25194190 AOFXHGDHXZPYCS-LJQANCHMSA-N 484.549 2.617 0 40 JFAB CCc1ccccc1NC(=O)CSC1=N[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(OC)ccc1OC 32640036 RYTQSOUTYOZUCY-AZUAARDMSA-N 489.619 2.980 0 40 JFAB CCOC(=O)c1c[nH]nc1S(=O)(=O)Nc1ccc(NC(=O)c2cnoc2C)cc1C(F)(F)F 40155186 AXPRYCMZWLHVTP-UHFFFAOYSA-N 487.416 2.955 0 40 JFAB O=C(CN(Cc1cccs1)C[C@@H]1CCCO1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 57286404 BFBRCHFJZPKGEB-SFHVURJKSA-N 498.070 2.916 0 40 JFAB Cc1cc(NC(=O)Cn2nc3c(-c4nc(-c5cccc(Cl)c5)no4)cccn3c2=O)no1 57504461 BSVDOTNWSAMDGJ-UHFFFAOYSA-N 451.830 2.802 0 40 JFAB COc1ccc(-c2ccc3c(N4CCOCC4)nc(N4C[C@@H](C)O[C@H](C)C4)nc3n2)cc1CO 59259288 RFSMUFRPPYDYRD-IAGOWNOFSA-N 465.554 2.643 0 40 JFAB in-vitro COc1ccc(CN2C(=O)CO[C@H](c3ccc(NS(=O)(=O)c4ccccc4)cc3)[C@H]2CO)cc1 72321321 RVFBGXHEXHQJCP-ILBGXUMGSA-N 482.558 2.957 0 40 JFAB biogenic,in-vitro O=C1NC(=O)C(C[C@H](C(=O)C(=O)Nc2ccccc2Cl)C(=O)c2ccc3ccccc3c2)C(=O)N1 102943217 KWTWFYCOSHFQMK-INIZCTEOSA-N 491.887 2.872 0 40 JFAB COc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cc(Cl)ccc3OC)CC2=O)c(OC)c1 138541449 XKAXCKQKVXMHTK-ZDUSSCGKSA-N 462.886 2.901 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(I)cc1 222865852 IHLQPDIOIOMBJU-CQSZACIVSA-N 482.318 2.842 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 224260292 BFUIMMCRHXHLSY-OAQYLSRUSA-N 485.606 2.863 0 40 JFAB COc1cccc(OCCNS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)c1 225155653 QOOSFPLVHONZIE-UHFFFAOYSA-N 468.944 2.810 0 40 JFAB C[C@]1(C2CCN(C(=O)c3cccc(OCC(=O)O)c3)CC2)CN(c2ccccc2)C(=O)CO1 257219500 DHACGVBRTMCOKS-RUZDIDTESA-N 452.507 2.824 0 40 JFAB Cc1ccc2nccc(N3CCC(O)(CN(C)C(=O)c4ccc(OCC(=O)O)cc4)CC3)c2n1 257229611 FYTPPKYMHNAZAU-UHFFFAOYSA-N 464.522 2.505 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@H](C)N(c1ccc(C)c(C)c1)S(C)(=O)=O 408605505 JDMQHTSJRVCPNK-HNNXBMFYSA-N 464.540 2.900 0 40 JFAB COC[C@@H](C)NC(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(OC)c(OC)c1 408611223 SLGGZQKOKHLGSY-QGZVFWFLSA-N 450.557 2.667 0 40 JFAB COc1cc(C(=O)N2CCC(C(=O)N3CCN(Cc4ccccc4)CC3)CC2)cc(OC)c1OC 409018663 OAMAAPZEPGIQOL-UHFFFAOYSA-N 481.593 2.909 0 40 JFAB COCCNC(=O)c1ccccc1NC(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 409269694 LTUNEEGBHSAGSC-UHFFFAOYSA-N 474.366 2.774 0 40 JFAB COCC(=O)N1CCCN(C)CCN(C(=O)c2ccc(Cn3cc(C)cn3)o2)Cc2ccccc21 643550260 GATORWRZTDWISL-UHFFFAOYSA-N 479.581 2.790 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC(C)=O)c(=O)n2[C@@H]1c1cccs1 631564 QPUPZALDMBUKGX-JKALPCAWSA-N 468.556 2.785 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc4c(c3)OCCO4)c(=O)n2[C@H]1c1ccccc1OC 665452 YCQANVWCWBEENL-CVGPFBNFSA-N 492.553 2.578 0 40 JFAB O=C(CN1C(=O)c2ccccc2S1(=O)=O)N[C@@H](Nc1ccc(F)cc1)C(Cl)(Cl)Cl 956024 RQWRHDJHRDUILX-MRXNPFEDSA-N 480.732 2.895 0 40 JFAB COc1ccc(C(=O)N2CCC(c3nc(=O)c4nnn(Cc5cccc(F)c5)c4[nH]3)CC2)cc1 1355259 NZZDKGITVBANJE-UHFFFAOYSA-N 462.485 2.730 0 40 JFAB COC(=O)CSc1nnc(CNC(=O)c2ccc(OC)c(OC)c2)n1-c1ccc(F)cc1 2724067 VXQYOTMDZRRKDZ-UHFFFAOYSA-N 460.487 2.619 0 40 JFAB Cc1c(C)c(C)c(S(=O)(=O)NCCC(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)c(C)c1C 3433427 KKVMHTVAVXCUBC-UHFFFAOYSA-N 490.578 2.850 0 40 JFAB COc1ccc(NC(=O)Cn2c(=O)n(Cc3ccccc3OC)c(=O)c3cccnc32)cc1Cl 8604942 SWSZDLUUWMEPBU-UHFFFAOYSA-N 480.908 2.916 0 40 JFAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)Cn3ccccc3=O)ccc2N2CCCC2)cc1 8706603 QDICVJQGMBLQLT-UHFFFAOYSA-N 482.562 2.897 0 40 JFAB C[C@@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)Nc2cccc(Br)c2)C1=O 9126093 LRJWXWYXLOPFGL-FQEVSTJZSA-N 460.284 2.626 0 40 JFAB Cc1oc2cc(OCC(=O)N[C@]3(C)CCS(=O)(=O)C3)ccc2c(=O)c1Oc1ccccc1 9412046 NERHMTVLJHFPLI-HSZRJFAPSA-N 457.504 2.966 0 40 JFAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 9640117 PJHYDYJPYWZQSD-UHFFFAOYSA-N 459.549 2.802 0 40 JFAB CCOC(=O)N1CCN(C(=O)c2ccccc2NC(=O)[C@H]2CC(=O)N(C3CCCCC3)C2)CC1 9698615 FKICPPPMUVXHIG-SFHVURJKSA-N 470.570 2.721 0 40 JFAB O=c1c(Cl)c(N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)cnn1-c1ccccc1 9832146 JOCZZJNPPNGIDD-UHFFFAOYSA-N 462.934 2.926 0 40 JFAB CCOC(=O)c1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccccc3)c(N)n2)cc1 9971188 HQYLUBUKAASFIW-UHFFFAOYSA-N 472.548 2.799 0 40 JFAB CC(=O)NC1=NN(C(C)=O)[C@@]2(S1)C(=O)N(CCC(C)C)c1ccc(Br)cc12 10335666 PKQJOZOVWFTPFF-SFHVURJKSA-N 453.362 2.997 0 40 JFAB COc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCC2)c2ccccc2OC)cc1 10450114 VGQQWRWGHWBIMB-UHFFFAOYSA-N 461.584 2.501 0 40 JFAB Cc1c(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c(=O)oc2cc3occ(C(C)(C)C)c3cc12 11865547 JQUBPNHIXRNMHI-QGZVFWFLSA-N 471.510 2.706 0 40 JFAB biogenic Cc1cc(C)cc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C)C(=O)NCc2ccccc2)c1 12472689 BLABRKYFZFCEEX-HNNXBMFYSA-N 451.552 2.793 0 40 JFAB CN(C)c1ccc(C(=O)N2CCN(Cc3nc4sc5c(c4c(=O)[nH]3)CCCC5)CC2)cc1 12537253 RXBIAVCFPIOSQP-UHFFFAOYSA-N 451.596 2.887 0 40 JFAB COCCNC(=O)[C@H](c1ccc(C)cc1)N(C(=O)C(=O)NC1CCCC1)c1ccc2c(c1)OCCO2 12641106 GCDRXZIQAZQRHF-DEOSSOPVSA-N 495.576 2.662 0 40 JFAB CN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)Nc1ccccc1I 12791965 JUDHEXZMNPVIGD-IBGZPJMESA-N 461.259 2.839 0 40 JFAB CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)c2nc3nccc(C)n3n2)sc2c1CC[C@H](C)C2 12854962 DBBZOPHHFCUHRG-WCQYABFASA-N 471.539 2.980 0 40 JFAB CS(=O)(=O)CC[C@@H](NC(=O)c1ccccc1Br)C(=O)OCc1ccccc1 12911845 JESYWZDDVMETIF-QGZVFWFLSA-N 454.342 2.726 0 40 JFAB C[C@@H]1CCC[C@H](NC(=O)CN2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)[C@@H]1C 12916864 FQSYPNGGLABKPG-NUJGCVRESA-N 461.550 2.953 0 40 JFAB CN(C)S(=O)(=O)c1cccc(C(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1 13068890 JWSNVEKZCXAFND-UHFFFAOYSA-N 476.908 2.967 0 40 JFAB O=C(CSc1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 13127882 NLZPHCNBIKMBPK-UHFFFAOYSA-N 468.984 2.736 0 40 JFAB COCCNC(=O)[C@@H](c1ccc(C)o1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1OC 13508349 NDYNPXPSZBLLQE-XMMPIXPASA-N 477.521 2.878 0 40 JFAB COc1cc(NC(=O)CSC(=S)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC 13572185 WQMWZEJRVAYIQG-LSDHHAIUSA-N 489.619 2.950 0 40 JFAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)C[C@](O)(c3ccccc3)C(F)(F)F)CC2)cc1 14241785 LCPPTWUGYINNFK-NRFANRHFSA-N 484.496 2.562 0 40 JFAB O=S(=O)(c1ccccc1F)N1CCC(c2nc(O)c3nnn(Cc4ccc(F)cc4)c3n2)CC1 15987582 NWXYAWUTOHYXMB-UHFFFAOYSA-N 486.504 2.822 0 40 JFAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3ccco3)cc(C(=O)NCc3cccnc3)c12 16993073 HIMVUSXDTOTMFF-MRXNPFEDSA-N 451.508 2.684 0 40 JFAB O=C(COc1cccc(Cl)c1Cl)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 22066857 NWUBEDMVSXKJHE-UHFFFAOYSA-N 487.361 2.677 0 40 JFAB O=C(Cc1ccc(-n2cnnn2)cc1)Nc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 32809668 HRMYVQORYPXQNI-UHFFFAOYSA-N 452.471 2.783 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(N4CCCC4=O)cc3)CC2)cc1 32814311 HPEYNHUPRSFZAE-UHFFFAOYSA-N 457.552 2.861 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(O)c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC 33406074 YSTKHNZJKFENED-FNUHDPNESA-N 480.542 2.521 0 40 JFAB CC(C)[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)NCCN1CCCC[C@H]1C 36390287 IBLNARIJEJOYDV-CRAIPNDOSA-N 460.438 2.743 0 40 JFAB Cc1cnc2c(S(=O)(=O)N3CCN([C@@H](C)C(=O)N4C[C@@H](C)C[C@@H](C)C4)CC3)cccc2c1 40086388 UNCGEHQZRWDZJW-ZCNNSNEGSA-N 458.628 2.743 0 40 JFAB COc1cc2c(cc1OC)CN(Cc1cc(=O)c(OCC(=O)NCc3ccco3)co1)CC2 49543568 DLGXDPNSCXLNRF-UHFFFAOYSA-N 454.479 2.504 0 40 JFAB biogenic CCOc1ccc(-n2c(SCC(=O)NCc3ccc(OC)cc3)nc3[nH]ncc3c2=O)cc1 51316531 UVNTVJPKFLVDBK-UHFFFAOYSA-N 465.535 2.925 0 40 JFAB COc1ccc(CCNC(=O)Cn2c(=O)n(-c3cccc(C)c3)c(=O)c3sccc32)cc1OC 67217868 QTHIVXOFJCGXQX-UHFFFAOYSA-N 479.558 2.898 0 40 JFAB COc1ccc(S(=O)(=O)c2cnc(N3CCN(c4cc(C)ccc4C)CC3)nc2N)cc1 67336323 GQHUBKCWXYXHIP-UHFFFAOYSA-N 453.568 2.844 0 40 JFAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1C(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1 79480276 DBSCVHPSTYIUGX-SFHVURJKSA-N 451.976 2.637 0 40 JFAB CCOC(=O)N1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)CC1 107681402 TWSOAMBWBUOLRX-UHFFFAOYSA-N 475.567 2.784 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 223166963 BEPKFYPVTQUBMS-HXUWFJFHSA-N 482.002 2.668 0 40 JFAB COC(=O)c1cc(S(=O)(=O)Nc2cc(S(=O)(=O)NC(C)C)ccc2OC)ccc1Cl 223365420 LRJJCLWUFWVQJL-UHFFFAOYSA-N 476.960 2.623 0 40 JFAB CC[C@@H](NS(=O)(=O)c1nnc(NC(=O)c2ccccc2C)s1)c1ccc(S(C)(=O)=O)cc1 224332566 FFYYNBPLRAJHMS-QGZVFWFLSA-N 494.620 2.932 0 40 JFAB Cc1cc(O[C@@H](C)C(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc(C)c1Cl 224462127 XBCMFNOOJRWRGK-SFHVURJKSA-N 497.013 2.940 0 40 JFAB O=C(CCSCc1ccccc1)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 224468207 YYUZNKXZDKLTLU-UHFFFAOYSA-N 464.609 2.526 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 224535631 YGOQFLCYUJZROP-QHCPKHFHSA-N 489.638 2.967 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O 225199543 SRPSAMIGZVXLCR-CQSZACIVSA-N 472.394 2.923 0 40 JFAB Cc1n[nH]c(SCCNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)n1 226002522 MPDRREHKLZCVJI-UHFFFAOYSA-N 480.015 2.866 0 40 JFAB C[C@H]1CCCN(c2cc(N3CCOCC3)nc(NC(=S)NCc3ccc4c(c3)OCO4)n2)C1 226012250 KFPWGKVPCJHSKW-INIZCTEOSA-N 470.599 2.765 0 40 JFAB COc1ccc(Cl)cc1NC(=O)[C@@H]1C[C@@H](CC(N)=O)N[C@]12C(=O)Nc1c(C)cc(Cl)cc12 229668379 BRWUYCPEJAIJGQ-XUHFEKCNSA-N 477.348 2.950 0 40 JFAB CC(C)(C)N1C(=O)[C@H]2[C@H](C1=O)[C@]1(N[C@H]2[C@H](O)c2ccc(Cl)cc2)C(=O)Nc2ccc(F)cc21 248240736 OHOFGOANDVJBSY-LDAQIHBESA-N 471.916 2.732 0 40 JFAB NS(=O)(=O)c1ccc(-c2ccc(C=c3sc4nc(-c5cccc(Cl)c5)nn4c3=O)o2)cc1 254851691 NRKVPGUWRPWBPZ-UHFFFAOYSA-N 484.946 2.927 0 40 JFAB Cc1ccccc1[C@H]1c2sc(=O)[nH]c2S[C@H]2[C@H]1[C@H]1C[C@H]2[C@@H]2C(=O)N([C@@H](C)C(=O)O)C(=O)[C@@H]12 256055670 PEYRPCFFNJIEBE-DXKQNBQMSA-N 470.572 2.691 0 40 JFAB CC(=O)N1CCN(Cc2cccc(OCCn3ccnc3)c2)C[C@](O)(COc2ccc(C)cc2)C1 257224866 FDTBILGAGNJLCO-HHHXNRCGSA-N 478.593 2.745 0 40 JFAB Cc1ccc(CN(CC(=O)O)C(=O)c2cnc(N3CCN(C(=O)OC(C)(C)C)CC3)nc2C)cc1 257309910 UCXAXDHYOBAGSU-UHFFFAOYSA-N 483.569 2.878 0 40 JFAB COc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O 260951003 JUCMDWZQHHWXKN-GOSISDBHSA-N 475.611 2.793 0 40 JFAB CCOC(=O)N1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc4ccccc4c3)C2)CC1 408559323 WNEJJJNQBKNLGP-FQEVSTJZSA-N 459.568 2.541 0 40 JFAB COCc1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@@H]3[C@H]3C(=O)N(c4cccc(COC)c4)C(=O)[C@@H]23)c1 408723741 HVVWFACYFBIXKA-MWIVGIEESA-N 486.524 2.707 0 40 JFAB O=C(NCC1CC1)c1nnc2n1CC[C@@]1(CC2)CCN(C(=O)c2ccnc(C(F)(F)F)c2)C1 2055793365 UNISOSXZZFSEOK-OAQYLSRUSA-N 462.476 2.701 0 40 JFAB CCOC(=O)Cn1nnnc1CN(Cc1ccccc1OC)Cc1cc2cc(C)ccc2[nH]c1=O 925867 UDFGUQWZVLEQJT-UHFFFAOYSA-N 476.537 2.597 0 40 JFAB COc1ccc(C(=O)N[C@@]2(C(F)(F)F)N=C(O)N(CCc3ccc(F)cc3)C2=O)cc1OC 2590389 PMLFNDQAEDOIAA-HXUWFJFHSA-N 469.391 2.830 0 40 JFAB CC(=O)N1CCN(C(=O)c2cccc(S(=O)(=O)Nc3ccc(Br)cc3)c2)CC1 3288896 UGVBNLKFEDQLIG-UHFFFAOYSA-N 466.357 2.554 0 40 JFAB O=C(COC(=O)CNC(=O)c1ccc(Br)cc1)Nc1ccccc1OC(F)F 3319755 NKFFCBDQIXVWOM-UHFFFAOYSA-N 457.227 2.962 0 40 JFAB CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)CCC1 4098984 MTGFYEHKPMOVNE-NEFMKCFNSA-N 476.566 2.953 0 40 JFAB endogenous,world COCCn1c(-c2cc(Br)c3c(c2)OCO3)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 8746310 CPDOKGLOLATVPE-UHFFFAOYSA-N 499.321 2.739 0 40 JFAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3nn(-c4ccccc4)ccc3=O)cc2)nc(C)n1 9130117 RATHYXSWUHSYSW-UHFFFAOYSA-N 476.518 2.692 0 40 JFAB CN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 9468056 UCWABXDWDVCLKR-HXUWFJFHSA-N 472.998 2.928 0 40 JFAB O=C(NCC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1)c1ccc(Oc2ccccc2)cc1 9642785 NAZZWIHEGZFYMK-UHFFFAOYSA-N 485.587 2.803 0 40 JFAB O=C(OCC(=O)N1CCNC1=O)c1nc(-c2ccccc2)n(-c2cccc(C(F)(F)F)c2)n1 9726420 SXDLQNRYYMXEST-UHFFFAOYSA-N 459.384 2.662 0 40 JFAB C[C@H](Oc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1 9767850 LBORLOXWRCUUOQ-HNNXBMFYSA-N 458.458 2.886 0 40 JFAB CC[C@]1(c2ccc(Cl)cc2)NC(=O)N(Cc2cccc(S(=O)(=O)N3CCOCC3)c2)C1=O 12811762 KJJGMPIHNUBXEK-JOCHJYFZSA-N 477.970 2.718 0 40 JFAB COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)NCCc3ccc(Cl)cc3)CC2)c1 12943385 UJBKOPQHPNKRIR-UHFFFAOYSA-N 467.975 2.616 0 40 JFAB NS(=O)(=O)c1ccc(CNC(=O)CSc2nc3c(n2-c2ccccc2)CCCC3)cc1 13040523 DSWZSLGQXWMQFQ-UHFFFAOYSA-N 456.593 2.807 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(Oc2ccccc2)c(NC(=O)CN2C(=O)NC(C)(C)C2=O)c1 13063877 XAYCKTOLRHABSN-UHFFFAOYSA-N 488.566 2.778 0 40 JFAB Cn1c(=O)n(C)c2cc(NC(=O)C3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)ccc21 13688547 QZRGQXGKHGLBRA-UHFFFAOYSA-N 462.959 2.570 0 40 JFAB COc1cccc(C(=O)COC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)c1 13714901 XIFSVJBSGJOGLU-PBNKWJHMSA-N 459.498 2.840 0 40 JFAB CC(C)(C)c1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3ccc(S(C)(=O)=O)cc3)C2=O)cc1 14162036 MABWYDNYOFJOQL-HSZRJFAPSA-N 457.552 2.793 0 40 JFAB O=C(OCC(=O)N1CCNC1=O)c1nc(-c2cccs2)n(-c2cccc(C(F)(F)F)c2)n1 14198364 SGSUSOHMQNVDSQ-UHFFFAOYSA-N 465.413 2.723 0 40 JFAB CCC(=O)N1C(=O)[C@@]2(SCC(=O)N2c2c(C)n(C)n(-c3ccccc3)c2=O)c2ccccc21 15082414 LPVHWWZGAWVJRO-DEOSSOPVSA-N 462.531 2.700 0 40 JFAB O=C1[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1CCc1ccccc1 15959380 WIQJMTBNUZQGRM-IMBSWCNGSA-N 467.525 2.598 0 40 JFAB biogenic C[C@H]1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1 20098160 DQMISPDRRLOTEF-FQEVSTJZSA-N 477.652 2.756 0 40 JFAB CNS(=O)(=O)c1cccc(C(=O)OCC(=O)NCc2ccc(-c3ccc(Cl)cc3)o2)c1 21249385 GNELXFFTLHNTDO-UHFFFAOYSA-N 462.911 2.981 0 40 JFAB COc1cccc(-n2c(SCC(=O)N3CCC3)nnc2-c2cccc(S(=O)(=O)N(C)C)c2)c1 23105128 USENAKYDZDWDBW-UHFFFAOYSA-N 487.607 2.518 0 40 JFAB Cc1nc(CN2CCN(C(=O)c3ccc(S(=O)(=O)NCCc4cccs4)cc3)CC2)cs1 23183134 CCFHKXGPIQOUJM-UHFFFAOYSA-N 490.676 2.992 0 40 JFAB O=C(c1cccc(S(=O)(=O)NCC(F)(F)F)c1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 23710556 PCGSOVNKBPGZCT-UHFFFAOYSA-N 496.433 2.903 0 40 JFAB CC[C@@H](C)[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCCN1C(=O)c2ccccc2S1(=O)=O 24980387 GSXWDLIBJSBMDO-AUUYWEPGSA-N 478.954 2.872 0 40 JFAB CCN(CC)S(=O)(=O)c1cc(NC(=O)CNc2cc(C(=O)OC)cc(C(=O)OC)c2)ccc1C 24984519 KBPXBTSZDOYQJO-UHFFFAOYSA-N 491.566 2.649 0 40 JFAB COc1ccc(NC(=O)CSc2nn3c(=O)c(-c4ccc(OC)cc4)nnc3s2)cc1 27526577 YUHVBHSBZVTRDD-UHFFFAOYSA-N 455.521 2.961 0 40 JFAB COCCCn1c(SCC(=O)N2CCc3sccc3[C@H]2c2cccs2)n[nH]c1=O 29633958 WVIAOULEXHEBQL-KRWDZBQOSA-N 450.611 2.997 0 40 JFAB C[C@H](NC(=O)CN1C(=O)N[C@@](C)(c2ccc3ccccc3c2)C1=O)c1ccc2c(c1)NC(=O)CO2 32815087 BOHCYCNHESFUQX-HAWMADMCSA-N 472.501 2.815 0 40 JFAB C[C@@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)Nc1ccc(N2CCOCC2)nc1 32889063 ATQPOESWNAICCZ-GFCCVEGCSA-N 492.907 2.896 0 40 JFAB CC(C)CNC(=O)CCn1c(=O)c2ccccc2n2c(SCC(=O)N(C)c3ccccc3)nnc12 33292105 CJMJCISDUPNQFC-UHFFFAOYSA-N 492.605 2.962 0 40 JFAB Cc1ccc(-c2cc(C(=O)NCc3ccc4c(c3)OCO4)nn2[C@@H]2CCS(=O)(=O)C2)cc1 33325537 VGVYDKSGBGSWNN-GOSISDBHSA-N 453.520 2.877 0 40 JFAB CN1C(=O)[C@@]23C[C@H]4C(C)(C)[C@@]5(C[C@]41CN2CC[C@@]3(C)O)C(=O)Nc1c5ccc2c1OC=CC(C)(C)O2 43509641 UVZZDDLIOJPDKX-MAIGAMDMSA-N 493.604 2.796 0 40 JFAB biogenic O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2sccc21)Nc1ccccc1F 57428211 UGEUHWNQKZOYNK-UHFFFAOYSA-N 453.451 2.780 0 40 JFAB COc1cccc(-c2cn(C)c3c(=O)n(CC(=O)NCCc4ccc(OC)c(OC)c4)cnc23)c1 67235459 GVYBZXLVBBTLEA-UHFFFAOYSA-N 476.533 2.787 0 40 JFAB Cc1cc(C)c(S(=O)(=O)N2CCN(Cc3nc4sc5c(c4c(=O)[nH]3)CCC5)CC2)c(C)c1 89568864 XZGRFRRGUXCHOU-UHFFFAOYSA-N 472.636 2.905 0 40 JFAB CCOC(=O)/C=c1\s/c(=C/c2ccc(Cl)cc2)c(=O)n1Cc1nnc(-c2ccccc2)o1 96839115 SWSMNWOBHUDJQX-FDTGUPFSSA-N 467.934 2.834 0 40 JFAB CCCCn1c2c(c(=O)n(C)c1=O)[C@H](CC(=O)Nc1nc(-c3ccc(C)cc3)cs1)C(=O)N2 98050583 AOSLGQBNKBJULO-HNNXBMFYSA-N 467.551 2.844 0 40 JFAB COCCn1/c(=N/C(=O)c2ccccc2Br)sc2cc(S(N)(=O)=O)ccc21 100872895 QOTRZUCQFWVRGM-JZJYNLBNSA-N 470.370 2.500 0 40 JFAB CS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1 216472987 LTYDFDFWBWACMY-UHFFFAOYSA-N 457.961 2.748 0 40 JFAB CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 223276821 XWVRELYVZBLQLL-KRWDZBQOSA-N 489.569 2.694 0 40 JFAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccn(C)c2)cc1NS(C)(=O)=O 225493275 DEJVAKKLQSDPQT-VQTJNVASSA-N 457.581 2.977 0 40 JFAB CCOC(=O)C1=C(C)N=c2sc(=Cc3ccccc3F)c(=O)n2[C@@H]1c1ccc(C(=O)OC)cc1 254372010 MRPDZLSJQJKXOG-OAQYLSRUSA-N 480.517 2.724 0 40 JFAB O=C(CN1CCCC1)N1CCC(COc2cccc(Cl)c2)(CC(=O)N2CCOCC2)CC1 257247731 JAFDUOFFHZOMSE-UHFFFAOYSA-N 464.006 2.672 0 40 JFAB Cc1cncc(CN2CCO[C@](COc3ccc(Cl)cc3)(CC(=O)N3CCN(C)CC3)C2)c1 257304824 SNHLGCRPTHXEMS-RUZDIDTESA-N 473.017 2.858 0 40 JFAB CCOC(=O)c1cccc(NC(=O)[C@@H]2[C@@H]3C(=O)N4[C@H](c5ccco5)CC(=O)[C@@H](C)[C@H]4[C@]34C=C[C@H]2O4)c1 257361231 NSUJNRIEBKWESB-JKOLLFRJSA-N 490.512 2.896 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1ccc(C)c(C(=O)NC(C)C)c1 408601766 HEEMWRRQAHBFRW-UHFFFAOYSA-N 450.513 2.738 0 40 JFAB CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(C(=O)OCC)cc3)C2)cc1 408650096 ANBPUTQHCOXCAM-LJQANCHMSA-N 496.516 2.965 0 40 JFAB O=C1[C@@H]2[C@@H]3C=C[C@]4([C@H]5C[C@@H](CN(Cc6ccccc6)C5)CN4C3=O)[C@@H]2C(=O)N1Cc1ccccc1 1889111452 WZELRULPBILLOZ-HFAFVFOLSA-N 467.569 2.707 0 40 JFAB COc1ccc(N(CC(=O)NCc2ccccn2)S(=O)(=O)c2ccc(C)cc2)cc1OC 645986 LKVNLJYKSKFDOW-UHFFFAOYSA-N 455.536 2.919 0 40 JFAB Cc1cc(C)c(NC(=O)CNC(=O)COC(=O)[C@@H](C(C)C)N2C(=O)c3ccccc3C2=O)c(C)c1 8824802 HZFCQZIDDLTKKF-HSZRJFAPSA-N 479.533 2.531 0 40 JFAB COc1ccc(CNC(=O)COc2ccc3c(c2)OC2(CCN(C(C)=O)CC2)CC3=O)cc1 8990846 QQWBMGSVJROXAE-UHFFFAOYSA-N 452.507 2.737 0 40 JFAB CC(=O)Nc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)cc1 9011605 OTIZIBQXUZZEBH-UHFFFAOYSA-N 461.430 2.830 0 40 JFAB COc1ccc(CCN2C(=O)[C@@H]3[C@@H](CC(C)C)N[C@@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1OC 9347882 IOCAYCTUXKSDNB-YRCDICCDSA-N 495.551 2.852 0 40 JFAB Cc1c(NC(=O)c2cccc(NC(=O)CN3CCSC3=O)c2)c(=O)n(-c2ccccc2)n1C 9385720 FKJGRCMLRXOHOD-UHFFFAOYSA-N 465.535 2.844 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 9537119 DGYBJZYLSRUYRQ-NRFANRHFSA-N 455.536 2.687 0 40 JFAB C[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1 9788962 VDPCHAQASQINHF-MRXNPFEDSA-N 498.586 2.577 0 40 JFAB O=C(c1ccccc1I)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 12792257 MBSYRZGXZQMHIP-UHFFFAOYSA-N 492.285 2.716 0 40 JFAB Cc1ccc(NC(=O)[C@H](C)SCC(=O)Nc2ccc(F)cc2)cc1S(=O)(=O)N1CCOCC1 12932802 RBRDTEAALNSQTR-INIZCTEOSA-N 495.598 2.854 0 40 JFAB O=C(COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccs1)NCC(F)(F)F 12985714 UBBGOKHYDNJZRZ-HNNXBMFYSA-N 453.442 2.792 0 40 JFAB O=c1[nH]c(CN2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)nc2sc3c(c12)CCCC3 13137174 NRFXNFRKQLWCBB-UHFFFAOYSA-N 480.562 2.648 0 40 JFAB COC(=O)[C@@H]1NC(c2ccccc2)(c2ccccc2)[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]21 13389116 QLGNKQPVFSIVOY-YTFSRNRJSA-N 456.498 2.889 0 40 JFAB CC(C)[C@@H](C(=O)NC(C)(C)C)N(C[C@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1 13503189 RFWUPMPINOMTED-XLIONFOSSA-N 488.050 2.565 0 40 JFAB CCOC(=O)[C@H](NC(=O)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccccc1)[C@@H](C)O 13739081 SYOXGLFPQKTXAY-RRJFXNJISA-N 475.339 2.649 0 40 JFAB C[C@@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(NC(=O)Cn2cnc3ccccc3c2=O)cc1 14384078 KMBHTUGCEQBGKW-IAGOWNOFSA-N 454.552 2.987 0 40 JFAB Cc1ccc(S(=O)(=O)[C@H](CNC(=O)C(=O)NCCCc2ccccc2)c2ccco2)cc1 17043102 FDMQSCBJLYBEAS-JOCHJYFZSA-N 454.548 2.968 0 40 JFAB C[C@@H]1CCCC[C@@H]1NC(=O)CSc1nnc(CN(c2ccc(F)cc2)S(C)(=O)=O)n1C 20416345 HJOUWTVSQFWFKJ-PBHICJAKSA-N 469.608 2.707 0 40 JFAB COc1ccc(CC(=O)Nc2c3c(nn2-c2ccccc2)CCC3)cc1S(=O)(=O)N1CCOCC1 22088405 WFGGMBLGEJKPKH-UHFFFAOYSA-N 496.589 2.572 0 40 JFAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(N2CCCC2=O)cc1)c1ccc2c(c1)OCO2 22520133 SUSNYAFZMLLYNE-UHFFFAOYSA-N 459.524 2.727 0 40 JFAB C[C@H](C(=O)N(C)[C@@H]1CCS(=O)(=O)C1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 22791712 WNAOTIGDLASZTL-WZONZLPQSA-N 491.604 2.706 0 40 JFAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)cc2C)C(=O)N2CCN(C)CC2)cc1 22996661 YZYUOABKKYDFPH-UHFFFAOYSA-N 458.584 2.609 0 40 JFAB Cc1cc2nc(C)c(CCC(=O)N3CCN(CC(=O)Nc4c(C)cccc4C)CC3)c(C)n2n1 23649202 XHESAHSQXDHMMW-UHFFFAOYSA-N 462.598 2.987 0 40 JFAB O=C(N[C@@H](CN1CCOCC1)c1ccccc1)c1cccc(S(=O)(=O)NCc2ccccc2)c1 23956409 IAKURPMXMNBDEV-VWLOTQADSA-N 479.602 2.968 0 40 JFAB CCOC(=O)C1=C(C)N([C@@H]2CCS(=O)(=O)C2)C(=O)N[C@H]1c1ccc(F)c(Br)c1 24829350 MBNXODFZHFZVLS-WBMJQRKESA-N 475.336 2.679 0 40 JFAB CCc1ccccc1NC(=O)CN1CCN(C(=O)CN(C)[C@H](C)c2ccc(-n3cncn3)cc2)CC1 28724848 FPZFRBTWPWRXBL-OAQYLSRUSA-N 489.624 2.605 0 40 JFAB CCCCCn1nc(C(=O)Nc2cc(C)nn2[C@@H]2CCS(=O)(=O)C2)c2ccccc2c1=O 32772396 CNJSKFSNKYOGKK-MRXNPFEDSA-N 457.556 2.704 0 40 JFAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)c1c(C)nn(CC(C)C)c1Cl 32945260 BSKXSGZKLXHPHC-UHFFFAOYSA-N 486.978 2.555 0 40 JFAB Cc1cc(NC(=O)[C@@H]2[C@H]3C(=O)N(c4cccnc4)[C@H](C(=O)NC4CCCCC4)[C@@]34C=C[C@]2(C)O4)no1 33939915 PQVKFZZNNTYWGG-GQDRMJRRSA-N 491.548 2.511 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(CNC(=O)c2ccc(N3CCN(C)CC3)c(F)c2)cc1 39563666 WZOBBBNCUULGDX-UHFFFAOYSA-N 462.591 2.538 0 40 JFAB COc1ccc(CN2CCN(Cc3c(O)c(CN4CCCCC4)coc3=O)CC2)c(OC)c1OC 79501734 LXKJZYAIIFKHIP-UHFFFAOYSA-N 487.597 2.675 0 40 JFAB COC(=O)C[C@@H](c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1)c1c(O)ccc2nsnc12 96224064 OZJMIUJSVOTAIG-ZDUSSCGKSA-N 459.505 2.999 0 40 JFAB CCOC(=O)Cn1/c(=N/C(=O)c2cc(Cl)cc(Cl)c2)sc2cc(S(N)(=O)=O)ccc21 100877448 FBILCXYPFQQMTE-PYCFMQQDSA-N 488.374 2.961 0 40 JFAB COc1cc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(CN(CCc5ccccc5)C(=O)[C@H]24)O3)cc(OC)c1OC 101451131 UCKGLQDSYJPQMF-AHQSTGFLSA-N 464.518 2.676 0 40 JFAB Cc1ccc(Cn2ccs/c2=N/C(=O)COC(=O)c2ccc(=O)n(Cc3ccccc3)n2)cc1 101835322 PLWFVNSCITZZHF-OCEACIFDSA-N 474.542 2.796 0 40 JFAB CC(C)(C)N1C(=O)NC(=O)[C@@]2(Cc3ccccc3N3CCN(c4ccccc4F)C[C@H]32)C1=O 102785665 WAYVESFLRNAGLK-CPJSRVTESA-N 450.514 2.940 0 40 JFAB C[C@@H]1Cc2cc(Br)ccc2N1C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1 222710484 UYOJTURLNAAKBJ-OAHLLOKOSA-N 495.395 2.827 0 40 JFAB CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 222914681 RQPCYWQEKHFCJC-SFHVURJKSA-N 463.575 2.578 0 40 JFAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 222986654 BVYROEAKNNIOTC-LJQANCHMSA-N 485.606 2.945 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 223076031 PKXUEADMFZSFKR-FQEVSTJZSA-N 466.003 2.968 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O 223609139 VBFJRVAZYVQFGC-LJQANCHMSA-N 475.611 2.713 0 40 JFAB COc1ccc(-c2nnc(NC(=O)[C@H]3CN(S(C)(=O)=O)c4ccc(C)cc4O3)s2)cc1 223735558 QUBJAZSPENSQOT-QGZVFWFLSA-N 460.537 2.688 0 40 JFAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N(C)Cc1nc(-c2ccccc2)no1 224031095 WLNHJASBIOFKLX-IBGZPJMESA-N 458.540 2.948 0 40 JFAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 224081438 NSYBWBDMNINPGU-INIZCTEOSA-N 489.569 2.692 0 40 JFAB COc1cccc(S(=O)(=O)N2CCC[C@@](COc3ccccc3)(CC(=O)N3CCOCC3)C2)c1 257342391 ZOJLCFGZTXSGME-RUZDIDTESA-N 488.606 2.794 0 40 JFAB O=C(NC[C@H]1COc2ccccc2O1)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1 260910074 WOFUHYFLIIHEOX-HKUYNNGSSA-N 464.971 2.838 0 40 JFAB COc1ccc(Cl)cc1S(=O)(=O)N[C@H](C)C(=O)N1CCN(c2cccc(C)c2C)CC1 408623104 OWRBERLWHINBMV-QGZVFWFLSA-N 466.003 2.981 0 40 JFAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCCn2ccnc2)c2ccc(C)cc2)cc1 408630335 RYODMKITOPVARX-UHFFFAOYSA-N 456.568 2.992 0 40 JFAB COc1cccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(C(C)(C)C)cc3)C2)c1 408658254 QKTTXIPJWGKDIO-KRWDZBQOSA-N 467.522 2.668 0 40 JFAB COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2)cc1 409204979 DXUKRFKGNXNPBR-UHFFFAOYSA-N 454.548 2.911 0 40 JFAB COc1cc(OC)c(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(Br)cc1 990983 JISBPMVEIKFSDE-UHFFFAOYSA-N 485.356 2.740 0 40 JFAB CC(C)NC(=O)Cn1c2ccccc2n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nnc12 1325936 JZMFIYXRVWFDKZ-UHFFFAOYSA-N 466.523 2.668 0 40 JFAB CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c(C(N)=O)cccn2c1C(=O)c1ccc(F)cc1 1436931 ZEFZUXHZBZAUFG-UHFFFAOYSA-N 494.566 2.776 0 40 JFAB C=CNC(=S)n1nc(-c2ccccc2NC(=O)C(F)(F)F)c(=O)n(C(=S)NC=C)c1=S 1617158 FFLNCWNLBCUZJK-UHFFFAOYSA-N 486.526 2.674 0 40 JFAB CCN(CC)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1 2093738 GRRSBQXDFYJOHE-UHFFFAOYSA-N 466.556 2.785 0 40 JFAB COc1ccc(Cc2nn3c(=O)/c(=C/c4ccc(Cl)cc4Cl)sc3nc2=O)cc1OC 2259850 ZJKCSGMBUMEWHR-NVMNQCDNSA-N 476.341 2.974 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)c1 2630444 CEXSANWBBKSSEO-UHFFFAOYSA-N 474.004 2.873 0 40 JFAB CCCCn1c(SCC(=O)NCc2ccc(OC)cc2)nc2cc(S(N)(=O)=O)ccc21 3385553 PJOQOPJTLQJYCO-UHFFFAOYSA-N 462.597 2.901 0 40 JFAB COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3ccccc3)cc2)ncn1 6088741 AYJPVZBCJXYYHX-KPKJPENVSA-N 469.548 2.812 0 40 JFAB CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1nnc(C)s1 6878502 IJCDBIUJYNTXBO-UHFFFAOYSA-N 451.965 2.772 0 40 JFAB CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)CC(=O)Nc1ccc(C(=O)N(C)C)cc1 8767233 ITAKBLPPROIUHE-UHFFFAOYSA-N 452.433 2.796 0 40 JFAB Cc1ccccc1-n1c(SCC(=O)N(C)C[C@@H]2COc3ccccc3O2)nnc1N1CCOCC1 9209320 SJVXRDPBKKBPPV-LJQANCHMSA-N 495.605 2.803 0 40 JFAB COc1cc(C)c(CN(C)C(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)cc1OC 9414787 UWEDDMDJZGYXIV-VWLOTQADSA-N 451.523 2.754 0 40 JFAB O=C(CSc1nnnn1-c1cccc(Cl)c1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 9865452 GDGVMBKHMZZEPM-UHFFFAOYSA-N 478.987 2.831 0 40 JFAB CC(C)Cn1nc(C(=O)OCC(=O)N2c3ccccc3NC(=O)C[C@H]2C)c2ccccc2c1=O 9872531 WSZAFTFKMLDLQM-MRXNPFEDSA-N 462.506 2.973 0 40 JFAB CN(C)c1nc(N)nc(COC(=O)c2cc(-c3ccc4c(c3)OCCO4)nc3ccccc23)n1 10973276 IKXFKKSVMNHDPJ-UHFFFAOYSA-N 458.478 2.863 0 40 JFAB Cc1ccc(-n2c(SCC(=O)N3C[C@@H](C(N)=O)Oc4ccccc43)nnc2N2CCCCC2)cc1 11086908 UADXZFCUDYTVAZ-NRFANRHFSA-N 492.605 2.938 0 40 JFAB COc1ccc(-c2nc(SCC(=O)Nc3ccccc3F)c3c(=O)n(C)c(=O)n(C)c3n2)cc1 11758131 YPUALEIBFPFUJD-UHFFFAOYSA-N 481.509 2.573 0 40 JFAB CCN(Cc1ccc2c(c1)OCO2)C(=O)CN1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 12690159 IVVMZTNEIVUBQM-UHFFFAOYSA-N 467.522 2.843 0 40 JFAB CCCCCC(=O)Nc1ccc(C(=O)CN2C(=O)N[C@](C)(c3cccc(-n4cnnn4)c3)C2=O)cc1 12746009 BEDNDUPESMAYOI-RUZDIDTESA-N 489.536 2.831 0 40 JFAB O=C(c1ccc(Cl)cc1)N1CCC(C(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)CC1 12794770 KZTPAIAESUZYLP-QHCPKHFHSA-N 497.979 2.703 0 40 JFAB CC1CCC2(CC1)NC(=O)N(NC(=O)CN[C@H](c1ccc3c(c1)OCCCO3)C(C)C)C2=O 12994405 VUBLDNSEXISHRD-DLQTWLKSSA-N 458.559 2.667 0 40 JFAB O=C(CCc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(CCOc2ccccc2)CC1 13120587 YDDYAUKGPOXCJX-UHFFFAOYSA-N 471.623 2.627 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3)c(=O)n2[C@@H]1c1ccccc1F 13590990 OLPHNQLFUPGOPG-UBXANZILSA-N 452.507 2.946 0 40 JFAB CCOC(=O)c1ccccc1NC(=O)Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2ncccc21 17306733 ZJQGMCRRHAXMLK-UHFFFAOYSA-N 476.464 2.561 0 40 JFAB COc1cccc(C2=NS(=O)(=O)N(C)C(C(=O)Nc3ccn(Cc4ccc(C)cc4)n3)=C2)c1 20367460 LZXBXZGVHIEVGR-UHFFFAOYSA-N 465.535 2.750 0 40 JFAB CCOc1ccccc1NC(=O)[C@@H](c1ccccc1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 22807504 QUPVMOYZYLUXRJ-NZQKXSOJSA-N 457.596 2.570 0 40 JFAB O=S(=O)(NC[C@@H](c1ccc2c(c1)OCO2)N1CCOCC1)c1ccc(Br)cc1 22851184 FUHIKDOLQNHFBX-KRWDZBQOSA-N 469.357 2.530 0 40 JFAB O=C1C[C@@H](C(=O)Nc2cccc(C(=O)N3CCN(c4ncccn4)CC3)c2)C2(CCCCC2)O1 27739771 MJNBAKXAXWWWFE-FQEVSTJZSA-N 463.538 2.644 0 40 JFAB COc1ccc(C(=O)O[C@H](C)C(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)cc1S(=O)(=O)NC1CC1 34868001 TZGCDAOSRVOFHY-ATNYBXOESA-N 452.573 2.622 0 40 JFAB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)OC)c(OC)c2)C1=O 35401502 IBZSUYKZYBPASB-WWNSAXIVSA-N 457.888 2.888 0 40 JFAB CC(C)[C@@H](NS(=O)(=O)c1c(Cl)cccc1Cl)C(=O)O[C@H](C)C(=O)N1C[C@H](C)O[C@H](C)C1 36213523 FRWLGKIXKPDFOZ-UMPJEAMMSA-N 495.425 2.864 0 40 JFAB CCn1cc(S(=O)(=O)N(CCc2ccc(OC)c(OC)c2)Cc2ccnn2CC)c(C)n1 36615254 FSWRVNKDNXKFGY-UHFFFAOYSA-N 461.588 2.879 0 40 JFAB CCN(CC)[C@@H]1N(C(=O)c2ccccc2Br)N=C2c3ccccc3S(=O)(=O)N21 59417249 VZLVZYZXZOPVRZ-LJQANCHMSA-N 463.357 2.896 0 40 JFAB O=C(CNC(=O)c1nc(-c2cccs2)n(-c2ccccc2)n1)Nc1ccc(-n2cncn2)cc1 68842107 DZBYMWKWINPNHQ-UHFFFAOYSA-N 470.518 2.945 0 40 JFAB CCOc1ccc(-c2noc(CN3N=N[C@@H]4C(=O)N(c5ccc(C)cc5)C(=O)[C@@H]43)n2)cc1OC 101272271 FDXDGYRLLFLSJC-VQTJNVASSA-N 462.466 2.946 0 40 JFAB C[C@H](Sc1nc(C(C)(C)C)nc2c1c(=O)n(C)c(=O)n2C)C(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C 103992762 JHKIEQNSCXONIB-ZQDZILKHSA-N 461.632 2.746 0 40 JFAB Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3ccc4c(c3)OCO4)[C@@]2(CN)NC(=O)OC(C)(C)C)cc1 218169116 KDLJEIGSIQCGMX-TXTKFYIRSA-N 460.552 2.886 0 40 JFAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(C)(=O)=O 222507699 SRVFKNSGQNXHPV-DEOSSOPVSA-N 497.592 2.978 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223070784 NYLIUOCAXNCKKN-LZQZEXGQSA-N 490.398 2.644 0 40 JFAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2C[C@@H]2CCCO2)N1CCCN1CCOCC1 223178076 WWNPZXYZNBTLPS-PMOQBDJRSA-N 455.628 2.757 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 224170607 HXVJIAAIWAMZNB-JOCHJYFZSA-N 459.612 2.867 0 40 JFAB Cc1cc(NC(=O)[C@@H]2[C@H]3C(=O)N(c4cccc(F)c4)[C@@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@@]2(C)O4)no1 227144381 CLWRQBMHDCACBI-GUDCNXOCSA-N 482.512 2.721 0 40 JFAB COc1ccc(NC(=O)[C@@H]2C[C@@H](CCC(N)=O)N[C@]23C(=O)Nc2c(C)cc(Cl)cc23)cc1 229669995 DNDWTOVLINBWLH-TWWFPWMWSA-N 456.930 2.687 0 40 JFAB Cc1cc(Nc2cc(N3CCN(C)CC3)nc(C[C@H]3CCN(C(=O)c4c(F)cccc4F)C3)n2)[nH]n1 257236130 HAXPXNNORQJOIA-QGZVFWFLSA-N 496.566 2.987 0 40 JFAB CN1C(=O)C2(CCN(Cc3ccnc(N4CCOCC4)n3)CC2)C[C@H]1Cc1ccc(F)cc1 257282686 OUVBFCLQNWQKHF-JOCHJYFZSA-N 453.562 2.508 0 40 JFAB O=C(O)CN1C(=O)N/C(=C/c2ccc(OCc3ccc(F)cc3)c(I)c2)C1=O 408589615 FDDCLXUIVLSDNO-OVCLIPMQSA-N 496.232 2.987 0 40 JFAB Cc1c(N(CC(=O)NC2CCCC2)S(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C 408772409 OWSOOKVGRHMOMQ-UHFFFAOYSA-N 468.579 2.739 0 40 JFAB COc1ccc(N(CC(=O)NCCCOC(C)C)S(=O)(=O)c2ccccc2)cc1OC 409314001 RHWINSNAKNGPHI-UHFFFAOYSA-N 450.557 2.830 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3O)c(=O)n2[C@H]1c1ccc(OC)cc1 653488 XEGKJKQLAIBKJX-FNGUVFISSA-N 450.516 2.513 0 40 JFAB CCOC(=O)c1ccc(N2CN=c3s/c(=C\c4cccc(Br)c4)c(=O)n3C2)cc1 2326788 LHUGJYSDOZJEFO-WQRHYEAKSA-N 472.364 2.733 0 40 JFAB CC(C)Cn1c(N)c(C(=O)CSc2ncnc3sc4c(c23)CCCC4)c(=O)n(C)c1=O 2632143 PVXMDSFVPJYOGK-UHFFFAOYSA-N 459.597 2.644 0 40 JFAB CCOC(=O)[C@@H](CCc1ccccc1)N[C@H]1CS[C@H](c2cccs2)CN(CC(=O)O)C1=O 3875059 FIQOFIRCTOWDOW-HBFSDRIKSA-N 476.620 2.972 0 40 JFAB in-vitro O=C(O)COCC(=O)N1CC[C@@H]2[C@H]1C(=O)N(c1ccc(F)c(Cl)c1)C(=O)N2Cc1ccccc1 4236402 KFQYHRGLSZELNW-NQIIRXRSSA-N 489.887 2.519 0 40 JFAB biogenic,in-vitro COc1cccc(-c2nnnn2[C@H]2CO[C@@H]3[C@@H](NC(=O)c4ccc(C(F)(F)F)cc4)CO[C@H]23)c1 4270615 UYVMNYFVEBSQCJ-INDMIFKZSA-N 475.427 2.505 0 40 JFAB biogenic,in-vitro O=C(Oc1ccc(C(=O)O)c(C(=O)O)c1)c1ccc(C(=O)Oc2ccc(C(=O)O)c(C(=O)O)c2)cc1 8441587 UGNPRVHUKIMHQR-UHFFFAOYSA-N 494.364 2.918 0 40 JFAB COc1ccc(C(=O)NCC(=O)Nc2ccc(Br)cc2C)cc1S(=O)(=O)NC1CC1 8751460 YFTRSQUBVDEUKN-UHFFFAOYSA-N 496.383 2.575 0 40 JFAB CCn1c(CSc2nncn2-c2ccccc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9058068 NMJCQGNKRUSAPQ-UHFFFAOYSA-N 484.607 2.950 0 40 JFAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COc1ccc(NC(=O)c2ccco2)cc1 9119758 XDLACNRCLUUEQY-UHFFFAOYSA-N 473.507 2.808 0 40 JFAB O=C(/C=C/c1nc2ccccc2s1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 9283918 LAOFBYWXJGODJL-BQYQJAHWSA-N 471.560 2.614 0 40 JFAB CCN(C(=O)[C@@H](C)Sc1nnc(Cc2cccs2)n1C1CC1)[C@@H]1CCS(=O)(=O)C1 9501447 XKYJKBXOFFSLIX-UKRRQHHQSA-N 454.643 2.782 0 40 JFAB CC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(Cc1cc3c(cc1Cl)OCO3)c1ccccc12 9530777 ANGXVDQJJUNHQZ-OAQYLSRUSA-N 472.910 2.771 0 40 JFAB C[C@@H]1CCCN(S(=O)(=O)c2cc(C(=O)OCC(=O)NC(=O)NC(C)(C)C)ccc2Cl)C1 9545972 OFYXAQYDDFVASR-CYBMUJFWSA-N 473.979 2.542 0 40 JFAB O=C(Nc1ccccc1)N1CCC(C(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)CC1 9582902 RGMMTUZEPIOZJJ-UHFFFAOYSA-N 462.597 2.525 0 40 JFAB C[C@@H](Oc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1 9767853 LBORLOXWRCUUOQ-OAHLLOKOSA-N 458.458 2.886 0 40 JFAB CCOc1ccc(C(=O)C2=C(C(=O)OC)Nc3nnnn3[C@H]2c2ccc(O)c(OCC)c2)cc1 10232138 LEIXGYVHMJWFKH-FQEVSTJZSA-N 465.466 2.501 0 40 JFAB Cc1ccc(-n2nc(C)cc2NC(=O)CN(C)Cc2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2C)cc1 10276189 HXFMWJOTOBJWNV-OAQYLSRUSA-N 484.626 2.733 0 40 JFAB CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)N(C(=O)c2cccnc2)CC3)cc1 11999091 UDMLINFDPCVTJT-UHFFFAOYSA-N 450.520 2.787 0 40 JFAB COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3ccc(C(C)=O)cc3)[nH]c2=O)cc1 12033236 VWFGVIBVJSNKME-UHFFFAOYSA-N 467.507 2.546 0 40 JFAB CCOc1ccc(NC(=O)C[C@H]2C(=O)N(Cc3ccccc3)C(=S)N2CCN2CCOCC2)cc1 12468887 QSBNLHKYVXHRLT-QHCPKHFHSA-N 496.633 2.744 0 40 JFAB COc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCC3)c3ccc(F)cc3)n2)cc1OC 12480631 FAECXUOVMLQRNJ-UHFFFAOYSA-N 482.516 2.588 0 40 JFAB COc1ccccc1[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1)c1nccn1C 12601948 KGFPDJSMDKXGBU-JOCHJYFZSA-N 486.569 2.874 0 40 JFAB O=C([C@@H]1COc2ccccc2C1)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 12979465 CHGUNKFUWZWTTG-INIZCTEOSA-N 454.470 2.790 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCN(Cn3ncn(-c4cccc(OC)c4)c3=S)CC2)cc1 13073587 LVHPIZPXQVUUJB-UHFFFAOYSA-N 489.623 2.775 0 40 JFAB CCC(C)(C)NC(=O)[C@H](C(C)C)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(OC)cc1 13503031 PGZUBWLPKRNUNN-QFIPXVFZSA-N 493.626 2.925 0 40 JFAB O=C(Cn1[nH]c(=O)c2ccccc2c1=O)NCCSCc1ccc(Br)s1 18108751 OJNCEDDHVRHNDN-UHFFFAOYSA-N 454.371 2.563 0 40 JFAB COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3ccc(OC)c(OC)c3)CC2)c1 20018062 NKNUDLUDHDSNOB-MRXNPFEDSA-N 492.594 2.999 0 40 JFAB COc1ccc(C)cc1NC(=O)C(=O)NCCc1ccc(S(=O)(=O)NC2CCCCC2)cc1 22229235 IOQCGCKLIOOBEV-UHFFFAOYSA-N 473.595 2.912 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1F)c1ccccc1Cl 23511021 PLCBDNAEEQOAJF-UHFFFAOYSA-N 455.939 2.732 0 40 JFAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O 24847117 WJHIUPRYPZGBBH-HNNXBMFYSA-N 472.881 2.919 0 40 JFAB O=C(Nc1ccc(N2CCOCC2)nc1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl 24965202 URKDQVQTBSHPEF-UHFFFAOYSA-N 450.948 2.608 0 40 JFAB COc1cccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)c1OCC(=O)O 33601515 ZHLAJKOFLRIDSQ-IDUWFGFVSA-N 486.458 2.562 0 40 JFAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Br)c(OC)cc3OC)C2=O)o1 34706963 QMAICICHMYNGGO-QPEQYQDCSA-N 465.256 2.939 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3cc(Cl)ccc3Cl)CC2)cc1 35436227 RBGVEWJSFAJAEA-UHFFFAOYSA-N 458.367 2.947 0 40 JFAB O=C(CSc1nnc(N2CCN(C(=O)c3ccc(F)c(F)c3)CC2)s1)NCc1ccco1 38488232 XDVQYHRKTLMNAU-UHFFFAOYSA-N 479.534 2.780 0 40 JFAB COCC(=O)N1CCN(c2oc(-c3ccccc3)nc2S(=O)(=O)c2ccc(F)cc2)CC1 40488379 UJDLNMFRNXATNQ-UHFFFAOYSA-N 459.499 2.609 0 40 JFAB Cn1c(NC[C@@H](O)c2ccccc2)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C 49575569 KRJNUJIZZDJUIW-QGZVFWFLSA-N 474.348 2.934 0 40 JFAB COCCn1c(SCC(=O)N2CCN(c3ccccc3F)CC2)nc2ccsc2c1=O 57425830 MUKNJGCAKVIGAR-UHFFFAOYSA-N 462.572 2.684 0 40 JFAB CC[C@H](c1nnnn1CS(=O)(=O)c1ccc(C)cc1)N1CCN(c2ccc(F)cc2)CC1 57671680 OVBXTTODAYZFDG-OAQYLSRUSA-N 458.563 2.825 0 40 JFAB Cc1ccc([C@@H]2[C@@H](N3CSCC3=O)C(=O)N2C2CCN(C(=O)c3ccco3)CC2)cc1C 58016583 RTPFMYAMPONAEP-FGZHOGPDSA-N 453.564 2.986 0 40 JFAB COc1ccc(CNC(=O)Cn2cccc(-c3nc(-c4ccc(OC)c(OC)c4)no3)c2=O)cc1 64998814 UDDSZCAERILRKR-UHFFFAOYSA-N 476.489 2.908 0 40 JFAB COc1ccc(Cl)cc1C(=O)N1CCC[C@H]1C(=O)N1CCN(C(=O)c2cccc(O)c2)CC1 69414112 CMCNASIUXXSBFB-FQEVSTJZSA-N 471.941 2.643 0 40 JFAB COc1ccc([C@@H]2Cn3nnc(C(=O)N4CCN(C(=O)Cc5ccccc5Cl)CC4)c3CO2)cc1 97943571 RAPGHXYXIUUDQD-QFIPXVFZSA-N 495.967 2.739 0 40 JFAB COC(=O)[C@@]1(CCSC)N[C@H](c2ccccc2C)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21 100422216 QGKJXAMFYPSPLC-IFOBJOEFSA-N 496.585 2.881 0 40 JFAB CCOC(=O)c1ccc(NC(=O)NC2C[C@@H]3CC[C@@H](C2)N3Cc2nnnn2Cc2ccco2)cc1 100434045 AGIDUZMUWQLWDE-PMACEKPBSA-N 479.541 2.808 0 40 JFAB C[C@@]1(c2cccc(NC(=O)c3cccc(NC(=O)[C@@H]4Cc5ccccc5O4)c3)c2)NC(=O)NC1=O 108137289 KDWHOOCTPHXYKI-LVXARBLLSA-N 470.485 2.936 0 40 JFAB CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 222904367 BBTDKCAJLGXSLZ-SFHVURJKSA-N 463.575 2.578 0 40 JFAB COc1cccc(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1 223107476 YEJUIVMYJBBNMJ-IBGZPJMESA-N 489.638 2.836 0 40 JFAB C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 223198947 OWSQQTOWIVVOHE-CQSZACIVSA-N 487.550 2.543 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 223749479 ZBKXRARYXRSDFQ-HNNXBMFYSA-N 469.966 2.799 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O 224688546 IFHIMDCBMMKIQT-IBGZPJMESA-N 487.622 2.907 0 40 JFAB O=C(NC[C@H]1COc2ccccc2O1)[C@@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1 225278509 JYSPLISPQYPLED-MJGOQNOKSA-N 464.971 2.838 0 40 JFAB COc1ccc(N(CCCC(=O)NCCCN2CCc3ccccc3C2)S(C)(=O)=O)cc1 225291744 CSTFZADEGOXGRN-UHFFFAOYSA-N 459.612 2.806 0 40 JFAB COc1ccc2c(c1)[C@@H](NC(=O)CN(C)S(=O)(=O)c1ccc(OC)c(OC)c1)CC(C)(C)O2 225772699 LSOAJZFNONYBFT-SFHVURJKSA-N 478.567 2.752 0 40 JFAB CCc1ccccc1NC(=O)COc1ccc(N2C[C@@H](C(=O)NC[C@@H]3CCCO3)CC2=O)cc1 408615573 QUHHZZZDQMGABS-UGKGYDQZSA-N 465.550 2.915 0 40 JFAB CCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(C[C@@H]2CCCO2)C3=O)cc1 408653745 AMQHQHQKTKWDLA-IBGZPJMESA-N 494.500 2.824 0 40 JFAB CCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2cc(OC)ccc2OC)cc1 408666277 XZDGOSGDTSSRGU-UHFFFAOYSA-N 458.467 2.781 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)cc3)c(=O)n2[C@H]1c1ccc(F)cc1 408777268 XJBGBPRDSGTMLH-WLJFKGHSSA-N 480.517 2.863 0 40 JFAB CCOC(=O)N1CCN(C(=O)c2ccc(CN3CCN(Cc4ccccc4)CC3)cc2)CC1 408828115 LCVYOMJEELJEJU-UHFFFAOYSA-N 450.583 2.919 0 40 JFAB CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3cnc(C)nc3)CCO2)C1=O 643556196 HSFMVENYVGKQTO-VWLOTQADSA-N 452.555 2.650 0 40 JFAB COCCCn1c(C)cc(=O)c([C@H](CC(=O)OC)c2coc3ccc(OC)cc3c2=O)c1O 1547208501 KCGNSPQOYXLJGS-MRXNPFEDSA-N 457.479 2.709 0 40 JFAB Cc1c(CC(=O)N[C@@H](Cc2c[nH]c3ccc(O)cc23)C(=O)O)c(=O)oc2c(C)c(O)ccc12 2132155 YXOYPTDLXBUUEB-IBGZPJMESA-N 450.447 2.657 0 40 JFAB biogenic Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 3135951 UFJHTNLZWFTRFR-UHFFFAOYSA-N 452.539 2.763 0 40 JFAB Cc1cc2oc(=O)cc(COC(=O)[C@H](C)NC3=NS(=O)(=O)c4ccccc43)c2cc1Cl 3433582 HBQBSTHWVUBPPK-LBPRGKRZSA-N 460.895 2.925 0 40 JFAB CCCCNS(=O)(=O)c1ccc2nc(SCC(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)[nH]c2c1 6013554 SZGXZFXQJGQJNA-UHFFFAOYSA-N 474.568 2.542 0 40 JFAB CN(Cc1ccc(Cl)s1)C(=O)CSc1nc(C(C)(C)C)nc2c1c(=O)n(C)c(=O)n2C 8718598 MJZOBFSCSCBEKR-UHFFFAOYSA-N 482.031 2.790 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc(Cl)cc3)C2=O)cc1 8756961 DEZGQUUGMLEAFE-QFIPXVFZSA-N 492.985 2.776 0 40 JFAB CCOC(=O)c1oc2ccc(Br)cc2c1COC(=O)CN1C(=O)NC(C)(C)C1=O 8921843 BFJLDHXKEWUXBD-UHFFFAOYSA-N 467.272 2.746 0 40 JFAB C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)[C@@H]2CC(=O)N(Cc3ccccc3Cl)C2)C1=O 9337319 LJNIUUFAHAEJQD-KOSHJBKYSA-N 468.941 2.663 0 40 JFAB O=C(NC[C@@H]1COc2ccccc2O1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 9396778 XVMLGWOXHCIWAC-QGZVFWFLSA-N 450.944 2.697 0 40 JFAB Cc1cc(NC(=O)CSc2nnc(NC(=O)[C@H]3CC(=O)N(c4ccc(F)cc4)C3)s2)no1 9517971 VCQNAINOMMGFBD-NSHDSACASA-N 476.515 2.696 0 40 JFAB COc1ccc(Cl)cc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2)C1 9525898 CVRXQDMKUFAXHU-ZDUSSCGKSA-N 480.304 2.677 0 40 JFAB CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O 9666472 ADFWFONCXSVCEO-UHFFFAOYSA-N 487.468 2.997 0 40 JFAB Nc1c(N(Cc2ccco2)C(=O)/C=C/c2ccc3c(c2)OCO3)c(=O)[nH]c(=O)n1Cc1ccccc1 9817186 AVLAVXQAVRGKJS-PKNBQFBNSA-N 486.484 2.735 0 40 JFAB C[C@H]1Cc2ccccc2N1C(=O)CSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2o1 9952387 ZSGFNIRBDVFZED-HNNXBMFYSA-N 473.576 2.919 0 40 JFAB CCn1c(SCC(=O)N(Cc2ccco2)[C@@H]2CCS(=O)(=O)C2)nnc1-c1ccc(OC)cc1 10403921 XNWYEPGFPGWUNH-QGZVFWFLSA-N 490.607 2.875 0 40 JFAB Cn1c(=O)[nH]c(=O)c2c1n1c(-c3ccccc3)nnc1n2Cc1ccc(Br)cc1 10967042 MVXQIQWQZCKQLN-UHFFFAOYSA-N 451.284 2.549 0 40 JFAB Cc1ccc(NC(=O)CSc2nc(-c3ccco3)nc3c2c(=O)n(C)c(=O)n3C)c(C)c1 11758259 COFWWIFRXGEJNO-UHFFFAOYSA-N 451.508 2.635 0 40 JFAB COc1ccc(N2C[C@H](C(=O)O[C@@H](C)C(=O)N3c4ccccc4C[C@@H]3C)CC2=O)c(OC)c1 11833386 CLNULJGOCVBHSB-XYJFISCASA-N 452.507 2.966 0 40 JFAB O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1ccc(C(=O)N[C@H](Cc2ccccc2)C(=O)O)cc1 12340356 MLSKRIBBXHNCJR-SZPZYZBQSA-N 460.486 2.538 0 40 JFAB O=C1CN(C(=O)COC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)c2ccccc2N1 12634655 CDQYRSVXDHDHKN-UHFFFAOYSA-N 455.898 2.721 0 40 JFAB CCN(CC)S(=O)(=O)c1c(C)nn(CC(=O)Nc2cc(Cl)c(OC)cc2OC)c1C 12759227 VDRHXOFZBQUNAL-UHFFFAOYSA-N 458.968 2.840 0 40 JFAB Cc1ccc(S(=O)(=O)N2C[C@H](O)C[C@@H]2C(=O)OCc2cc(-c3ccccc3)on2)cc1C 12789189 MMHIANATCUVNRX-TZIWHRDSSA-N 456.520 2.826 0 40 JFAB C[C@@H](C(=O)N[C@H](C)c1ccc(F)cc1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 12794690 YCEPPQLCGUDLGB-SJORKVTESA-N 451.539 2.927 0 40 JFAB CC1CCN(C(=O)[C@H](C)OC(=O)c2ccc(Cl)c(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)c2)CC1 13095694 SGBKTCUAFICRQR-ULQDDVLXSA-N 487.018 2.942 0 40 JFAB O=C(CSc1nnc2n1CCCCC2)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 13145992 VYZCHAIBIZABFM-UHFFFAOYSA-N 485.635 2.783 0 40 JFAB CC[C@H](C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccc(F)cc1)C1CCCC1 13503060 BGCYIQWIGLEFLX-HXUWFJFHSA-N 465.547 2.563 0 40 JFAB COc1ccc([C@H](c2nnnn2C[C@H]2CCCO2)N2CCN(c3ccc(F)cc3)CC2)cc1OC 13504500 DEDYXPDSPHGVIC-ZJSXRUAMSA-N 482.560 2.920 0 40 JFAB Nc1nnc(SCc2cc(=O)[nH]c(N3CCN(c4cccc(C(F)(F)F)c4)CC3)n2)s1 13611734 VICOIIWLSCPCOI-UHFFFAOYSA-N 469.518 2.841 0 40 JFAB CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(OC)cc2)C1)C(=O)NCc1ccco1 13627534 IVOOEWKJQBOGKK-SPEDKVCISA-N 491.610 2.536 0 40 JFAB NC(=O)Cn1c(CSc2nnc(-c3ccc(F)cc3)n2C[C@@H]2CCCO2)nc2ccccc2c1=O 14085203 OTTSFOZSGVROPA-KRWDZBQOSA-N 494.552 2.751 0 40 JFAB CN(C)S(=O)(=O)c1cccc(C(=O)NCc2nnc3c(Cl)cc(C(F)(F)F)cn23)c1 17043930 SXNGLICVBHJITA-UHFFFAOYSA-N 461.853 2.582 0 40 JFAB COc1ccc([C@H](CNC(=O)CCCN2C(=O)c3ccc(C)cc3C2=O)N2CCOCC2)cc1 18228032 CIEFMMZAVIOFPU-QHCPKHFHSA-N 465.550 2.570 0 40 JFAB COc1cc2c(cc1OC)CN(C(=O)COC(=O)CSc1ncnc3sccc13)CC2 19009948 ABXATJIYVXCSGD-UHFFFAOYSA-N 459.549 2.929 0 40 JFAB O=C(Cn1c(=O)[nH]c(=O)c2ccccc21)N1CCN(C(c2ccccc2)c2ccccc2)CC1 21298641 UGHVQTGYSYRIJV-UHFFFAOYSA-N 454.530 2.624 0 40 JFAB CCOc1ccc(Cl)cc1S(=O)(=O)NCCc1ccc(S(=O)(=O)NC(C)C)cc1 22227928 UYJWNTZNNZEOAV-UHFFFAOYSA-N 461.005 2.946 0 40 JFAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(Cl)c2)C(=O)N2CCN(C)CC2)cc1 22996838 MAGYKVZVSPLLJO-UHFFFAOYSA-N 479.002 2.954 0 40 JFAB O=C(c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)N1CCN(Cc2ccncc2)CC1 23800747 TWKARPSSRIDFDF-UHFFFAOYSA-N 462.575 2.791 0 40 JFAB Cc1ccc(-n2nnnc2SCC(=O)NCc2ccc(CN3CCOCC3)cc2)c(C)c1 23907720 RUIGXAWWVDCBOL-UHFFFAOYSA-N 452.584 2.520 0 40 JFAB Cc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3ccc4nc(N5CCOCC5)sc4c3)C2=O)cc1 23967884 PLEYXMOWYNXULV-DEOSSOPVSA-N 479.562 2.847 0 40 JFAB CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)N1CCN(c2ccc(F)cc2)CC1 32910124 HGKWAOPTIMUORK-QHCPKHFHSA-N 471.529 2.969 0 40 JFAB NC(=O)[C@@H]1CN(C(=O)/C=C/c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c2ccccc2O1 32986198 SUFVAZHTSVZRAG-FZNBYNMYSA-N 469.563 2.544 0 40 JFAB CC(C)CCN1C(=O)[C@H]2[C@@H](C(=O)NC3CCCCC3)[C@@]3(C)C=C[C@@]2(O3)[C@H]1C(=O)NC(C)(C)C 33939835 OUEYSXIPPYPTFG-KAJYBCESSA-N 459.631 2.937 0 40 JFAB CC(C)(C)OC(=O)[C@H]1[C@@H](c2ccccc2)[C@@H](C(=O)OC(C)(C)C)[C@]2(C[C@]1(C)O)NNC(=S)N2 35323693 JLEORZPEHVPALO-ONBYOPHZSA-N 477.627 2.519 0 40 JFAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccc(F)cc3)CC1)n2CCCc1ccccc1 56952833 BSOGNOTUFARHHZ-UHFFFAOYSA-N 476.556 2.517 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)N(CCO)C[C@H](O)Cn2c3ccccc3c3ccccc32)cc1 95116868 WXZFUTCQOBPRQU-FQEVSTJZSA-N 481.574 2.797 0 40 JFAB COc1cc(OC)cc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5ccc(Cl)cc5)no4)[C@H]3C2=O)c1 101262486 QYTJKXNYABOYMD-ZWKOTPCHSA-N 468.857 2.901 0 40 JFAB CSCC[C@H](NC(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)C(=O)Nc1ccc(F)cc1 135643041 SBXGJTDRAXFXJP-FCEWJHQRSA-N 458.559 2.877 0 40 JFAB CC(C)NC(=O)C1CCN(C(=O)[C@H](C(=O)c2ccc(F)cc2)n2cc(Cl)ccc2=O)CC1 199404521 LQYVXHDXKNRZDN-FQEVSTJZSA-N 461.921 2.828 0 40 JFAB CCOc1ccc(-c2noc(CNS(=O)(=O)c3ccc(OC)c(C(=O)NC(C)C)c3)n2)cc1 223599437 NTSXVEURPOOCOB-UHFFFAOYSA-N 474.539 2.761 0 40 JFAB CC(C)c1ccccc1O[C@@H](C)C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 224474676 JMJJWGYKBYOXER-IBGZPJMESA-N 476.595 2.793 0 40 JFAB CC[C@@H](C)NC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(N2C(=O)CCC2=O)c1 225571999 BRROAQHOIGFNQM-CQSZACIVSA-N 459.524 2.678 0 40 JFAB COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)C[C@H](O)[C@]3(O)C(C)(C)OC(=O)CC[C@]3(C)[C@H]1C2 247987528 ZVTVYIVILDSYIK-VZNJNNDWSA-N 460.523 2.601 0 40 JFAB biogenic,in-vitro Cc1cc(C(=O)N2[C@@H](Cc3ccccc3)[C@@H]3C[C@@]4(C)[C@H](CCC[C@@H]24)N3)nc(N2CCOCC2)n1 257228534 FUFHUQRCDXMHAX-CPASSRBFSA-N 461.610 2.978 0 40 JFAB CC(=O)Nc1ccc(NC(=O)CN(Cc2ccc(Br)cc2)S(C)(=O)=O)cc1 408613552 VOPVSWJKIOWHTI-UHFFFAOYSA-N 454.346 2.808 0 40 JFAB CS(=O)(=O)N(CC(=O)N1CCN(c2ccccc2F)CC1)Cc1ccc(Br)cc1 408625801 XCBJNEYFIKWTQJ-UHFFFAOYSA-N 484.391 2.699 0 40 JFAB CCCN1C(=O)N/C(=C/c2cc(I)c(OCC(=O)OCC)c(OC)c2)C1=O 409244949 LASSJNWTWYSPSB-MDWZMJQESA-N 488.278 2.544 0 40 JFAB C[C@H]1COCCCCC2(CCN(C(=O)c3cc4ccc(N(C)C)cc4[nH]3)CC2)C(=O)N[C@@H](C)C(=O)N1 643564054 ADTXSGHPEQIDGV-OALUTQOASA-N 497.640 2.666 0 40 JFAB CCOc1ccc(OCC)c(NC(=O)CSc2nnnn2-c2ccc3c(c2)OCCO3)c1 932481 HJNMCLYLVIABTD-UHFFFAOYSA-N 457.512 2.962 0 40 JFAB Cc1oc2cc(OCC(=O)NCCC(=O)O)ccc2c(=O)c1-c1ccc2c(c1)OCCCO2 1749957 QZSZJGZMMPGJSP-UHFFFAOYSA-N 453.447 2.899 0 40 JFAB biogenic COc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)C(C)C)c1 3314925 XPVQCPNZHDKUOZ-NRFANRHFSA-N 466.538 2.895 0 40 JFAB CCCCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nc2cc(S(N)(=O)=O)ccc21 3359385 VBKQNIIZROVVHM-UHFFFAOYSA-N 476.580 2.986 0 40 JFAB Cn1c(N)c(C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2)c(=O)n(C)c1=O 3369508 XQBDOCQULSRXCN-UHFFFAOYSA-N 482.953 2.542 0 40 JFAB O=C(c1cncn1-c1ccccc1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 9200856 NBNONOMBAFGEMN-UHFFFAOYSA-N 450.564 2.898 0 40 JFAB C[C@H](NC(=O)CSc1nnc(N2CCOCC2)n1-c1cccc(F)c1)c1ccc2c(c1)OCCO2 9209212 PHPYIUBQVQKDHH-INIZCTEOSA-N 499.568 2.984 0 40 JFAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CN2CCC(C(N)=O)CC2)cc1OC 9415744 YSAMAIYBTXONNZ-SFHVURJKSA-N 456.568 2.640 0 40 JFAB COc1ccc2c(c1)s/c(=N/C(=O)c1ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc1)n2C 9443653 WCLIFCKOZNJCPL-IWTQRCOGSA-N 475.592 2.787 0 40 JFAB COc1ccc(N2C[C@H](C(=O)Nc3nnc(SCC(=O)Nc4cc(C)on4)s3)CC2=O)cc1 9517953 WFPASZGETQOHRW-GFCCVEGCSA-N 488.551 2.566 0 40 JFAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)c1cc(=O)c2ccccc2o1 9631604 QZLJLCXUPNXBLY-UHFFFAOYSA-N 483.546 2.666 0 40 JFAB COc1ccc(C)cc1NC(=O)CNc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 9795477 KZFHLXWFPASNDM-UHFFFAOYSA-N 488.610 2.675 0 40 JFAB COC(=O)C1=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](c2cccc(Br)c2)n2nnnc2N1 10232208 DPNNCDDPPYSYSS-MRXNPFEDSA-N 485.254 2.669 0 40 JFAB CCOc1ccc(NC(=O)CCn2c(=O)n(C)c3ccccc32)cc1S(=O)(=O)N1CCCCC1 10470524 ZWJBGXQPWZEMPW-UHFFFAOYSA-N 486.594 2.942 0 40 JFAB C[C@H](OC(=O)CCS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1ccc(Br)cc1 10763809 ACYGPLVFBAOGKR-ZDUSSCGKSA-N 498.351 2.955 0 40 JFAB Cc1ccc(S(=O)(=O)NCCCC(=O)N2CCC(NC(=O)c3ccccc3)CC2)cc1C 10783267 ZFRFRDFBVZCFMU-UHFFFAOYSA-N 457.596 2.783 0 40 JFAB O=C(C[C@@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)Nc2ncccc2O)c1 12522234 FLABFCNMFQEZJQ-KRWDZBQOSA-N 453.524 2.852 0 40 JFAB COCCN(CCOC)C(=O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl 12632542 GUJSHSJDWFBXRC-UHFFFAOYSA-N 496.029 2.586 0 40 JFAB Cc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1 12896743 DXTHASTUSXPVKF-HSZRJFAPSA-N 478.618 2.852 0 40 JFAB CCOC(=O)C1=C(COC(=O)c2cc(Br)c(Br)s2)NC(=O)N[C@@H]1C 12900023 ZPGYMYXGLGCWRJ-ZCFIWIBFSA-N 482.150 2.948 0 40 JFAB CC1(C)Cc2c(sc3c2c(=N)n(Cc2ccco2)c(=O)n3CC(=O)N2CCCCC2)CO1 13805071 KEPBEFWNRJUZKW-UHFFFAOYSA-N 456.568 2.849 0 40 JFAB NC(=O)N[C@H](C(=O)N1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1)c1ccccc1 14380612 NNZLXBZDEUZRFE-IBGZPJMESA-N 497.905 2.851 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)OCC(=O)c3ccc4c(c3)OCCCO4)c2)C[C@@H](C)O1 19352145 BEKJGBHIFOISFZ-CALCHBBNSA-N 489.546 2.686 0 40 JFAB COC(=O)c1sc(NC(=O)COC(=O)c2cc(Cl)c3c(c2)OCCO3)c(C(=O)OC)c1C 21498776 YNLVHBOOXPWFRO-UHFFFAOYSA-N 483.882 2.850 0 40 JFAB COc1cc2nc(CN3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)[nH]c(=O)c2cc1OC 21555151 PQEWQFOGZJYVKR-UHFFFAOYSA-N 494.573 2.600 0 40 JFAB CCOC(=O)C1=C(CN2CCN(Cc3cnn(CC)c3)CC2)N(CC)C(=O)N[C@@H]1c1ccccc1 22031769 HMKFGBCFBCTBEZ-XMMPIXPASA-N 480.613 2.624 0 40 JFAB CC(C)NC(=O)CN1CCN(Cn2nc(-c3cccnc3)n(-c3ccccc3)c2=S)CC1 22281463 QQNMDTHOZYDOJN-UHFFFAOYSA-N 451.600 2.565 0 40 JFAB COc1ccc2c(c1)CCC[C@@]21NC(=O)N(C[C@H](O)COc2ccc(Br)cc2)C1=O 24981802 YDFOSXRCFWANOD-KSFYIVLOSA-N 475.339 2.981 0 40 JFAB COc1ccc(S(=O)(=O)N2C(=O)CC[C@@H]2C(=O)Nc2ccc(OC)c(Cl)c2)cc1C 28210001 FJMWGAAODBTQQZ-MRXNPFEDSA-N 452.916 2.984 0 40 JFAB Cc1sc2nc(COC(=O)[C@H]3CCCN(C4=NS(=O)(=O)c5ccccc54)C3)[nH]c(=O)c2c1C 32830368 QSZXLFQWFUUTPQ-AWEZNQCLSA-N 486.575 2.506 0 40 JFAB C[C@H](NS(=O)(=O)c1c(Cl)cccc1Cl)C(=O)Nc1ccc(F)c(NS(C)(=O)=O)c1 32909870 RUBNWJZKGHRMNI-VIFPVBQESA-N 484.358 2.810 0 40 JFAB COc1ccc(CNC(=O)[C@@H](C)N2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)cc1 36386782 GDYUQGQBUJDYIR-LJQANCHMSA-N 459.612 2.830 0 40 JFAB CCCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)Nc1nc(CC(=O)OCC)cs1 40283184 ODAXQONDYZETSX-QFIPXVFZSA-N 456.524 2.576 0 40 JFAB Cc1cc(-n2c(C)cc(C(=O)CN(C)Cc3c(C)nn([C@H]4CCS(=O)(=O)C4)c3C)c2C)no1 57355017 YZNPHMNWEYULTL-IBGZPJMESA-N 473.599 2.878 0 40 JFAB COc1cc2c(cc1CNC(=O)CSc1nnc(-c3ccc4c(c3)OCCO4)n1C)OCCCO2 64987116 XVFDKVSVPRGPJF-UHFFFAOYSA-N 498.561 2.832 0 40 JFAB Cc1ccc(N2CCN(c3ncc4c(=O)n(-c5ccc6c(c5)OCO6)c(O)nc4n3)CC2)c(C)c1 67262781 GWMSSXLLKNYDPB-UHFFFAOYSA-N 472.505 2.553 0 40 JFAB O=C(CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCCCCC1 101491318 NWOJHVQMWGEADX-HDICACEKSA-N 470.035 2.944 0 40 JFAB CC[C@@H]1CCCCN1c1nc(=O)c2c([nH]1)NC(=O)C[C@H]2C(=O)Nc1cc(OC)ccc1OC 139118510 CXCITGVSQUWLOC-UKRRQHHQSA-N 455.515 2.621 0 40 JFAB O=C(NC[C@@H]1CCCO1)c1ccccc1NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1 222863047 SQOTXFCANZHPFW-SFHVURJKSA-N 469.563 2.695 0 40 JFAB CCSc1nnc(NC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)s1 223148170 SRAHIORHBAYOSS-UHFFFAOYSA-N 451.393 2.817 0 40 JFAB Cc1cc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(CN([C@@H](C(=O)NC5CCCC5)c5ccccc5)C(=O)[C@H]24)O3)no1 245227211 GEFYBGVGMMHBKD-ZQATVHPOSA-N 476.533 2.504 0 40 JFAB CN1CCN(C(=O)CC2(COc3ccc(Cl)cc3)CCN(C(=O)C3CCOCC3)CC2)CC1 257329043 XIDFVDRJOZCZOW-UHFFFAOYSA-N 478.033 2.918 0 40 JFAB COc1ccccc1N1CCN(C(=O)[C@@H](C)NS(=O)(=O)c2ccc3ccccc3c2)CC1 408594269 PKUMMOYASAZJBC-GOSISDBHSA-N 453.564 2.864 0 40 JFAB O=C(COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)NCCCn1ccnc1 408594828 QWXXIPWTPDBBHI-UHFFFAOYSA-N 454.552 2.610 0 40 JFAB CC(=O)c1cccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(Cl)c(Cl)c3)C2)c1 408653588 ITBWMBYIWNQNDI-HNNXBMFYSA-N 492.315 2.871 0 40 JFAB CCc1ccccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Br)cc2)C1 408663489 YKLYXOOQNKVLHU-MRXNPFEDSA-N 488.338 2.687 0 40 JFAB Cc1cnc(NC(=O)CSc2nnc(CNC(=O)COc3c(C)cccc3C)n2C)s1 409062091 NFHXGUHJGJRBTO-UHFFFAOYSA-N 460.585 2.623 0 40 JFAB COC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)cc1 409203580 XUZARAOBIAVCBQ-GRSHGNNSSA-N 484.486 2.685 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)C[C@@H]3CCCN4CCCC[C@@H]34)CC2)cc1 526052619 WNWLNQIPHVTBIP-URXFXBBRSA-N 490.670 2.769 0 40 JFAB Cc1cc(OC[C@]2(CC(=O)N3CCCCC3)CN(C(=O)CN(C)C)CCO2)ccc1Cl 585284931 KGYCEHSZKCTAPW-QHCPKHFHSA-N 451.995 2.589 0 40 JFAB O=C1CN(C(=O)c2cccc(NC(=O)CC3(N4Cc5ccccc5C4=O)CCSCC3)c2)CCN1 1565524279 DTSLYRHSFWRPIQ-UHFFFAOYSA-N 492.601 2.509 0 40 JFAB CC(=O)c1cccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)c1 2652950 QLPFGKQDGFBXMT-UHFFFAOYSA-N 456.476 2.756 0 40 JFAB CCn1c(SCC(=O)NN2C(=O)N[C@@](C)(c3ccccc3)C2=O)nnc1-c1cccs1 3347255 DORJIORQOPLLMK-FQEVSTJZSA-N 456.553 2.617 0 40 JFAB COc1ccc(CCNC(=O)CN2C(=O)N[C@](C)(c3cccc(Br)c3)C2=O)cc1OC 3593410 FINSALHBIRNYGZ-JOCHJYFZSA-N 490.354 2.592 0 40 JFAB CCOC(=O)CN(C(=O)CSc1nc2ccccc2c(=O)n1CCOC)c1ccccc1 6546421 NPPUCMZAYMEGDJ-UHFFFAOYSA-N 455.536 2.731 0 40 JFAB O=C(Cc1csc(N2CCCC2=O)n1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 8706599 GVBNETHGETYTBQ-UHFFFAOYSA-N 463.566 2.708 0 40 JFAB O=C(CN(Cc1ccc(F)cc1)C1CC1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 9076810 RKGPZWCLXVOCIU-SFQUDFHCSA-N 457.571 2.935 0 40 JFAB C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)OCc4ccccn4)cn1c23 9285798 KOXSDLXDBHYENW-OAHLLOKOSA-N 452.486 2.598 0 40 JFAB O=C(CN1C(=O)S/C(=C/c2cc(Br)cc(Cl)c2O)C1=O)N1CCOCC1 9323556 CUZWMNRZKOVMGH-WUXMJOGZSA-N 461.721 2.703 0 40 JFAB CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)Nc2ccc(OC)cc2)c2ccccc21 9519576 BEVOLQLCMYPHTD-UHFFFAOYSA-N 457.552 2.931 0 40 JFAB COc1ccc(NC(=O)[C@@H](c2ccc(C)cc2)N(Cc2ccco2)C(=O)C[C@H]2NC(=O)NC2=O)cc1 9720375 AUVHKBLWFPOIHO-FYYLOGMGSA-N 490.516 2.903 0 40 JFAB O=C(c1ccc(CSc2ncn[nH]2)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 9819087 WPAGCVUKXSOSEL-UHFFFAOYSA-N 483.619 2.732 0 40 JFAB O=C(CC1(CC(=O)N2CCOCC2)CCCC1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 10218417 YIEBTNIFPCKVBK-UHFFFAOYSA-N 477.627 2.999 0 40 JFAB CCN(CC)Cc1ccccc1CNC(=O)[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(C)C 10284315 NCIDLMLGQLGMDC-QFIPXVFZSA-N 456.612 2.908 0 40 JFAB O=S(=O)(NC1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1)c1cccs1 10680348 KNQITNBCPCPCAZ-UHFFFAOYSA-N 470.516 2.778 0 40 JFAB COc1ccc(NC(=O)CSc2nnc3ccccn23)cc1S(=O)(=O)N1CCCCC1 12533053 RHOKUFDDFXJMIP-UHFFFAOYSA-N 461.569 2.643 0 40 JFAB O=C(c1cccc(S(=O)(=O)NCc2cccs2)c1)N1CCN(Cc2ccncc2)CC1 12543349 DYCHSPFIMFLWKZ-UHFFFAOYSA-N 456.593 2.580 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1nnnn1Cc1cccs1 12685617 QBPITMHLBJWLEM-UHFFFAOYSA-N 492.652 2.997 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc4c3O[C@H](C)[C@H]4C)CC2)cc1OC 12806350 UQNBVMYKUKCZHI-HZPDHXFCSA-N 460.552 2.735 0 40 JFAB C[C@H](C(=O)N(C)C1CCCCC1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 12931963 XNWUEWFQFRYPOZ-MRXNPFEDSA-N 472.449 2.935 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(CN3C(=O)N[C@](CC(C)C)(c4ccccc4)C3=O)CC2)cc1 13097749 JUCPUCDIHYCGLV-RUZDIDTESA-N 484.622 2.752 0 40 JFAB Cc1occc1-c1nnc(SCC(=O)N(C2CCCCC2)[C@@H]2CCS(=O)(=O)C2)n1C 13117389 DJDXQBTUJNJJNJ-MRXNPFEDSA-N 452.602 2.824 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(-n4cnnn4)c(C)c3)CC2)cc1Cl 13510335 BJARBXUTLJUTSG-UHFFFAOYSA-N 490.973 2.672 0 40 JFAB NC(=O)c1c(NC(=O)CN2C(=O)N[C@]3(CCCc4sccc43)C2=O)sc2c1CCCC2 14142348 XDAWEUABHJWJIZ-NRFANRHFSA-N 458.565 2.509 0 40 JFAB O=C(CN1CCN(C(=O)CN2CCC[C@H]2c2ccc3c(c2)OCCCO3)CC1)Nc1cccc(F)c1 14242971 FAOTUUKPIXQZPQ-QHCPKHFHSA-N 496.583 2.907 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccc(COC)cc2)c1 15355848 ZWECDFZXLHDUAP-UHFFFAOYSA-N 461.584 2.952 0 40 JFAB CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)c2c(CC)noc2C)c(=O)[nH]c1=O 15940664 NAAAIMATSJZEIA-UHFFFAOYSA-N 455.515 2.633 0 40 JFAB COCCn1nnnc1[C@H](c1cc2cc(C)c(C)cc2[nH]c1=O)N1CCN(c2ccccc2)CC1 19973218 DGHKMHVQQCWQDE-DEOSSOPVSA-N 473.581 2.689 0 40 JFAB CC(=O)c1cc2c(cc1NC(=O)CSc1nnc(N3CCCC3)n1C[C@H]1CCCO1)OCO2 23203368 CLEWESTZCKDZMU-OAHLLOKOSA-N 473.555 2.719 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)OCc2cc(Cl)c3c(c2)OCCO3)CC1 25192463 CAMPXFIDWHNHMR-UHFFFAOYSA-N 470.931 2.860 0 40 JFAB CN(C)S(=O)(=O)c1ccc(C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2)cc1 26770651 FEVPWVNKYYOXAP-HSZRJFAPSA-N 485.606 2.512 0 40 JFAB C[C@H](c1nc(-c2ccccc2)no1)N1CCN(C(=O)c2cn(-c3ccc4c(c3)OCCO4)nn2)CC1 31408158 YMORGIQNGPGPSR-QGZVFWFLSA-N 487.520 2.608 0 40 JFAB Cc1csc(N2CCN(CC(=O)N3c4ccccc4NC(=O)C[C@@H]3C(F)(F)F)CC2)n1 32913414 YXNGFNUVPYVZKL-MRXNPFEDSA-N 453.490 2.880 0 40 JFAB CCOC(=O)c1cc2c(N)c(C(=O)N(Cc3ccco3)[C@H]3CCS(=O)(=O)C3)sc2nc1C 32932316 JHUFZUYRRXVDSS-ZDUSSCGKSA-N 477.564 2.786 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(c3cc(=O)n4nc(-c5ccccc5)sc4n3)CC2)c(C)c1 32996220 ASLKXGHUMPMBMK-UHFFFAOYSA-N 481.603 2.946 0 40 JFAB O=C(NCCN1C(=O)S/C(=C/c2ccccc2)C1=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 33477436 MTPJSMYKAJEBRH-RHLNUJDMSA-N 493.541 2.663 0 40 JFAB COc1ccc([C@@H](CNC(=O)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)N2CCCC2)cc1 57281195 GWHBOYUULKHMHF-XMMPIXPASA-N 483.588 2.937 0 40 JFAB COc1ccc(Cl)cc1C(=O)N1CCC[C@@H]1C(=O)N1CCN(C(=O)c2cccc(O)c2)CC1 69414108 CMCNASIUXXSBFB-HXUWFJFHSA-N 471.941 2.643 0 40 JFAB O=C(C[C@H](Cn1cnnn1)c1ccc(Cl)cc1)N1CCC(c2nnc3ccccn23)CC1 95476573 XDNJMASBSSEQPN-GOSISDBHSA-N 450.934 2.949 0 40 JFAB COc1cc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c(OC)c3)CC2)ccc1Cl 95946038 NRXSNEIYTNVPQL-UHFFFAOYSA-N 495.406 2.706 0 40 JFAB CCOc1ccc(NC(=O)CNC(=O)[C@H]2CC[C@H](CNS(=O)(=O)c3ccccc3)CC2)cc1 101472655 NZQDIPAAXWNHPW-KDURUIRLSA-N 473.595 2.925 0 40 JFAB COC(=O)[C@H]1C[C@H](OC(C)=O)[C@@]2(O)[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C 123309837 ISPHXQUMAWDLMY-ZTIFRZFTSA-N 464.555 2.586 0 40 JFAB Cc1ccc(OCCNC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1C 224105918 KZVOYWVUNGKPTC-UHFFFAOYSA-N 452.960 2.787 0 40 JFAB COC(=O)CSc1nnc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)s1 224851749 NXYNPFHBUJBUDU-UHFFFAOYSA-N 492.604 2.946 0 40 JFAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 225045442 WQWUTDZVYRZJHF-RBUKOAKNSA-N 485.606 2.862 0 40 JFAB CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 225063972 NODXPTYLFVNNOL-HXUWFJFHSA-N 459.612 2.602 0 40 JFAB COc1ccc(-c2noc(CNC(=O)C3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)n2)cc1 225483353 FHWVXMLHROGMKY-UHFFFAOYSA-N 470.551 2.771 0 40 JFAB CCOC(=O)[C@]1(C)N[C@H](c2ccc(OC)c(OC)c2)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 245229717 DSWHZCCDFZIMPG-BTKWVRSESA-N 480.517 2.678 0 40 JFAB C[C@H](C(=O)O)N1C(=O)[C@H]2[C@@H]3C[C@H]([C@H]2C1=O)[C@H]1Sc2nc(O)sc2[C@H](c2ccc(N(C)C)cc2)[C@H]31 251530076 FBHZBLHSTRRTPG-DGIGMWLHSA-N 499.614 2.861 0 40 JFAB CNC(=O)[C@@H]1CN(C(=O)c2cccc(Nc3cc(C)nc(C)n3)c2)CCN1Cc1ccccc1 257257972 KRVVTWPIMFVJLN-QHCPKHFHSA-N 458.566 2.910 0 40 JFAB O=C(c1nc([C@H]2CCCN2c2ncccn2)n2ccccc12)N1CCN(c2ccccn2)CC1 306140897 VGIIYVKKTVVBEU-HXUWFJFHSA-N 454.538 2.823 0 40 JFAB COC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C(C)[C@@H](C5)[C@H]4C3=O)cc2)cc1 408668679 VMFSLTIBKCOWMF-HQAQVQPGSA-N 488.496 2.970 0 40 JFAB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)O)c(OC)c2)C1=O 409069116 WHOGHDALIRIXDS-UGZWPXFQSA-N 474.285 2.519 0 40 JFAB Cc1cc(C)cc(OC[C@@]2(O)CN(CC3(O)CCN(c4cccc(C)c4)CC3)CC[C@@H]2O)c1 585288127 XDAQROWZMDNBQO-BDYUSTAISA-N 454.611 2.820 0 40 JFAB CC(=O)N1CCN(Cc2cc3ccccc3[nH]2)CC=CCOC[C@H](O)[C@H](O)[C@@H](OCCC(C)C)C1 2037971344 RCOUQPDGZKPIJZ-QKDODKLFSA-N 487.641 2.558 0 40 JFAB COC(=O)C1=C(C)N=c2s/c(=C/c3sccc3C)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 677750 FNKAELOEZVTQBS-BUDOKORBSA-N 468.556 2.703 0 40 JFAB COc1ccc(CN(Cc2ccccc2F)S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)cc1 933105 QDMDQBBZLLECJE-UHFFFAOYSA-N 464.540 2.873 0 40 JFAB CC(C)C[C@@H](NC(=O)[C@@H](CCCNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C)C(N)=O 6135134 DLESLZSNPIALHC-RTBURBONSA-N 478.590 2.603 0 40 JFAB CCOC(=O)COC(=O)COc1ccc2c(=O)c(-c3ccc(OCC(=O)OCC)cc3)coc2c1 8400951 KIYDIVMYFFYUFG-UHFFFAOYSA-N 484.457 2.887 0 40 JFAB O=C(c1ccc(O)c(Cl)c1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 8749794 VVUZVDZDRASJCC-UHFFFAOYSA-N 459.749 2.955 0 40 JFAB NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(COc3ccccc3Cl)o2)cc1 8753330 HPBVKPVUDYBSOX-UHFFFAOYSA-N 454.917 2.680 0 40 JFAB COc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)NC[C@H]3CCCO3)CC2=O)c(OC)c1 9095558 YYWQJPVCDKXZLZ-SJLPKXTDSA-N 467.522 2.604 0 40 JFAB CCOC(=O)C1=C(N)Oc2cc(C)n(CC)c(=O)c2[C@]12C(=O)N(CC(C)C)c1ccccc12 9189962 ZTTQRVQRHSGJHU-VWLOTQADSA-N 451.523 2.591 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N[C@@H](C)c2ccc(-n3ccnc3)cc2)CC1 9201709 HJTWXWOTKYFMQK-HNNXBMFYSA-N 457.556 2.755 0 40 JFAB COc1ccc([C@H]2CC(=O)c3cnc(N4CCN(C(=O)c5ccco5)CC4)nc3C2)c(OC)c1 9287089 CCTIMHWZWKKPIN-MRXNPFEDSA-N 462.506 2.962 0 40 JFAB COC(=O)c1ccc2c(=O)[nH]c(COC(=O)[C@H](C)SCC(=O)Nc3ccc(F)cc3)nc2c1 9364965 BSSCAYWKHPNVSU-LBPRGKRZSA-N 473.482 2.652 0 40 JFAB COc1ccc(NC(=O)Cn2c(=O)n(CC(=O)Nc3ccc(F)cc3)c(=O)c3sccc32)cc1 9409980 DDOUJOOGNVQVLL-UHFFFAOYSA-N 482.493 2.650 0 40 JFAB C[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)NC[C@@H]2CCCO2)c1)c1ccc(-n2cncn2)cc1 9460353 GNEFXEREIDNNHC-BEFAXECRSA-N 489.985 2.869 0 40 JFAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)NCc3nc4ccccc4n3C)c12 9642309 NCKIZZNDQQBSPF-MRXNPFEDSA-N 478.578 2.793 0 40 JFAB Cn1c(=O)c2c(nc(Cl)n2CC(=O)N(Cc2ccccc2)c2nc3c(s2)CCCC3)n(C)c1=O 9951689 WUNUFESXUAZYJM-UHFFFAOYSA-N 498.996 2.656 0 40 JFAB C[C@@H](OC(=O)/C=C/c1ccc(Br)o1)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 11194200 AJHXFWVOYOWAIV-ZJNQMXKESA-N 471.329 2.876 0 40 JFAB CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)N2CCN(Cc3ccsc3)CC2)c1 12534160 BBUCJPRGVDBQIT-UHFFFAOYSA-N 462.641 2.557 0 40 JFAB CN(CC(=O)Nc1ccc(F)cc1)C(=O)CN1C(=O)N[C@](C)(c2ccc(Cl)cc2Cl)C1=O 12817698 XVQNHUPUIASETG-OAQYLSRUSA-N 481.311 2.997 0 40 JFAB O=C(/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1)N1CCN(C(=O)c2ccccc2)CC1 13129654 ICHNKWANEGHJNL-JLHYYAGUSA-N 479.558 2.756 0 40 JFAB C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccccc1)C(=O)Nc1ccc2ccccc2c1 13520800 IIZJVPYPUKBCCG-NWVWQQAFSA-N 458.562 2.844 0 40 JFAB O=c1[nH]c(NC2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)nc2c1CCCC2 15879939 WXUTWUORQITYAT-UHFFFAOYSA-N 456.490 2.933 0 40 JFAB CCN(CC(=O)N1CCN(c2ccccc2F)CC1)S(=O)(=O)c1ccc(Br)cc1 16678350 LBXFFNWGOMSGBG-UHFFFAOYSA-N 484.391 2.948 0 40 JFAB CN(CC(=O)Nc1ccccc1Br)C(=O)Cc1csc(N2CCCC2=O)n1 18020115 SJUWMZHUGDLISB-UHFFFAOYSA-N 451.346 2.672 0 40 JFAB COc1ccc(C2=NN(C(=O)CN(C)S(=O)(=O)c3c(C)noc3C)[C@@H](c3ccco3)C2)cc1 19296516 JWXVECDHUPQHQU-LJQANCHMSA-N 472.523 2.891 0 40 JFAB CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(OCC(=O)NCCCN2CCOCC2)cc1 22232372 PASJHOHMBUHFRH-UHFFFAOYSA-N 496.029 2.524 0 40 JFAB O=C(NC1CCN(C(=O)c2ccoc2)CC1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F 22900899 KDZZEVUCPCTVQO-QFIPXVFZSA-N 499.564 2.729 0 40 JFAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2)C(=O)N2CCN(C)CC2)cc1 22996825 KBVOGKXJHRRJFW-UHFFFAOYSA-N 464.975 2.645 0 40 JFAB C[C@H]1Oc2ccc(NC(=O)CN3C(=O)N[C@](C)(c4ccc5ccccc5c4)C3=O)cc2NC1=O 23936563 FQFRPSQBCBAIFQ-DLUDVSRJSA-N 458.474 2.965 0 40 JFAB CC(C)(CNC(=O)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)cc1)N1CCOCC1 25540690 BOFUNQWJGOCPQZ-UHFFFAOYSA-N 483.993 2.798 0 40 JFAB CC(C)[C@@H](NC(=O)c1c(F)cccc1F)C(=O)NC[C@H](c1cccs1)N1CCOCC1 29841533 UGKVBHUGYANWMB-YLJYHZDGSA-N 451.539 2.970 0 40 JFAB C[C@@H](NC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)c1ccc(-n2cncn2)cc1 32863111 LEHPVTQLBYWUCJ-GOSISDBHSA-N 480.594 2.533 0 40 JFAB CC(C)[C@@H](NS(=O)(=O)c1c(Cl)cccc1Cl)C(=O)O[C@H](C)C(=O)N1C[C@H](C)O[C@@H](C)C1 36213526 FRWLGKIXKPDFOZ-SZOQZIPDSA-N 495.425 2.864 0 40 JFAB CC(=O)N1CCN(c2cc(-c3noc([C@@H]4CCCN4Cc4ccc5c(c4)OCO5)n3)ccn2)CC1 49154983 GDCFMFUKTAPIFZ-FQEVSTJZSA-N 476.537 2.866 0 40 JFAB biogenic,in-vitro COc1ccc(CCNC(=O)C(=O)NC[C@@H](c2ccco2)N2CCN(c3ccccc3)CC2)cc1 56945277 ILZCAALSYBLKKS-DEOSSOPVSA-N 476.577 2.627 0 40 JFAB C[C@@H]1CCCC[C@]12NC(=O)N(CN1CCN(CC(=O)Nc3ccccc3C(F)(F)F)CC1)C2=O 95356690 TWULPXHYFXWHPM-ZHRRBRCNSA-N 481.519 2.720 0 40 JFAB O=C(COc1ccc(F)cc1)N1CCN(C(=O)c2nnn3c2CO[C@H](c2ccc(Cl)cc2)C3)CC1 97151718 NUHXGDDBVXNHRW-NRFANRHFSA-N 499.930 2.706 0 40 JFAB COC(=O)Cn1/c(=N/C(=O)c2cc(Cl)sc2Cl)sc2cc(S(N)(=O)=O)ccc21 100876741 UYFZFKYKVUTMAC-CYVLTUHYSA-N 480.376 2.633 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 222460617 OYRGQHAWWAWVDI-MRXNPFEDSA-N 485.528 2.943 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O 222781250 PYQZTZDYMGXYNF-QGZVFWFLSA-N 466.003 2.655 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 222902210 SQTXPXOGASDQGN-QGZVFWFLSA-N 466.003 2.968 0 40 JFAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 223169847 JLBWQECSSZGKDC-MRXNPFEDSA-N 491.997 2.818 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 223753193 UASNSIBWBKZOSH-QGZVFWFLSA-N 481.018 2.506 0 40 JFAB CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O 224066676 TWUFXTUTQPXHFV-QGZVFWFLSA-N 496.029 2.711 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 224574213 UGHXMXJRYAMQQW-HSZRJFAPSA-N 489.638 2.967 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 225224025 FHJHNMJGINAPFM-INIZCTEOSA-N 451.976 2.578 0 40 JFAB O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2)C1)Nc1ccc(Cl)c(Cl)c1 408662791 YACQNAXALMROCW-ZDUSSCGKSA-N 450.278 2.669 0 40 JFAB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C/c3ccc(OC)c(O)c3)c2=O)=N1 409040388 TZNJRRSTGPXKRO-YMFQVDJJSA-N 450.516 2.513 0 40 JFAB CN(C)[C@@H](CNC(=O)NCC1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccsc1 520283972 TYRGRMPWJJGHTD-FQEVSTJZSA-N 450.630 2.751 0 40 JFAB COc1ccc([C@H](CC(=O)NC2CCN(c3ncccn3)CC2)c2oc(C)cc(=O)c2O)cc1 1547139533 SJYITQGJSRHJQM-FQEVSTJZSA-N 464.522 2.760 0 40 JFAB biogenic COc1ccc(NC(=O)Cn2nnc(-c3ccccc3NS(=O)(=O)c3ccc(OC)cc3)n2)cc1 1372807 CEIUQBUTKGXRLH-UHFFFAOYSA-N 494.533 2.797 0 40 JFAB Cc1c(C)c2ccc(OCC(=O)NCCC(=O)N3CC[C@]4(O)CCCC[C@@H]4C3)c(C)c2oc1=O 2112365 CQCQKHPWKTWQLO-NIYFSFCBSA-N 470.566 2.757 0 40 JFAB biogenic NS(=O)(=O)c1ccc(CCNC(=O)c2cc(Br)c(Br)s2)cc1 3419612 MSSNZKXVVJBELK-UHFFFAOYSA-N 468.192 2.893 0 40 JFAB Cc1c(CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)c(=O)oc2cc3c(cc12)CCC(C)(C)O3 8791697 APIXQPQBHHTOMF-UHFFFAOYSA-N 484.574 2.754 0 40 JFAB biogenic CC[C@@H](C)N(C(=O)COC(=O)c1c(C)nn(Cc2ccccc2)c1C)[C@@H]1CCS(=O)(=O)C1 8825079 NSHUVQWFXFCAMZ-OXQOHEQNSA-N 461.584 2.519 0 40 JFAB O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N(c1ccc(F)cc1)[C@H]1C=CS(=O)(=O)C1 9415965 IZYAXNXTXDFFKF-IBGZPJMESA-N 464.540 2.568 0 40 JFAB COc1cc(CC(=O)Nc2ccc(N3CCOCC3)cc2N2CCOCC2)cc(OC)c1OC 9508975 HRVGBVBFQMDYTQ-UHFFFAOYSA-N 471.554 2.567 0 40 JFAB O=C(CSc1nnnn1C[C@@H]1CCCO1)Nc1ccccc1C(=O)NCc1ccccc1 9550160 CGSFVANBTKKTDA-KRWDZBQOSA-N 452.540 2.513 0 40 JFAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)Nc3ccc4c(c3)OCO4)c12 9581925 VJSBJOLESBYGAC-HNNXBMFYSA-N 454.508 2.958 0 40 JFAB O=C(Nc1ccccc1C(=O)NC1CCCC1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 9583607 CULKVIXIAPYYPE-UHFFFAOYSA-N 457.552 2.632 0 40 JFAB Cc1cc(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c(C)n1C[C@H]1COc2ccccc2O1 9642346 UEIRISMMVOEDFG-KRWDZBQOSA-N 466.515 2.972 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(C(=O)NC4CC4)c3)C2)cc1 9779296 SAILEUKUUSKHLK-KRWDZBQOSA-N 457.552 2.627 0 40 JFAB CCn1c(SCC(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)nnc1-c1ccccc1 12921703 ZVUKKWIRWWUBKH-NRFANRHFSA-N 493.589 2.568 0 40 JFAB CC1CCN(C(=O)[C@H](C)OC(=O)c2ccc(Cl)c(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)c2)CC1 13095692 SGBKTCUAFICRQR-BBWFWOEESA-N 487.018 2.942 0 40 JFAB COCCN(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NC1CCCC1)c1ccc(F)cc1 13505987 GQFXAXBKGHRQRD-OAQYLSRUSA-N 461.559 2.892 0 40 JFAB CC1(C)Cc2c(sc3c2c2nc(-c4cccs4)nn2c(=O)n3CC(=O)N2CCOCC2)CO1 13693489 OJAJYQIZBDLCFI-UHFFFAOYSA-N 485.591 2.544 0 40 JFAB O=C(CCc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 13693714 KABRYKCUPBZGAT-UHFFFAOYSA-N 455.565 2.638 0 40 JFAB NC(=O)C1CCN(C(=O)c2ccc3nc(NS(=O)(=O)c4ccc(F)cc4)sc3c2)CC1 13731567 MTVOAUPQUXSHBM-UHFFFAOYSA-N 462.528 2.574 0 40 JFAB CN(Cc1c(F)cccc1Cl)C(=O)[C@H](CCS(C)(=O)=O)N1C(=O)c2ccccc2C1=O 14184626 DFMMGVIDXRHKPK-SFHVURJKSA-N 466.918 2.537 0 40 JFAB CC(C)[C@H](NC(=O)c1cccs1)C(=O)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1 14228138 PAYYXHLJLLEMFB-FQEVSTJZSA-N 463.625 2.994 0 40 JFAB CC(=O)c1ccc(S(=O)(=O)NCC(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)cc1 14237601 RHSMNYSSVCPOSH-UHFFFAOYSA-N 467.551 2.791 0 40 JFAB NS(=O)(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1 15270294 XOZJRCZAEDLPKA-UHFFFAOYSA-N 473.576 2.527 0 40 JFAB CCS(=O)(=O)N1CCC(C(=O)OCc2nnc(-c3c(-c4ccccc4)noc3C)o2)CC1 19427936 YZRUAFNNKBPHEY-UHFFFAOYSA-N 460.512 2.805 0 40 JFAB CC[C@H](CO)/N=C/[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O 20112350 ASLHXRONSASUAK-GRQUKRLUSA-N 475.626 2.541 0 40 JFAB biogenic CN(C)S(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCc1ccco1)c1ccc(F)cc1 20245265 MHYIETKHJOIKLK-UHFFFAOYSA-N 474.514 2.600 0 40 JFAB CCN(CC)CCn1c(NC(=O)CN2C(=O)N[C@]3(CCCC[C@H]3C)C2=O)nc2ccccc21 22284917 HSONEKMGGHHQLY-OSPHWJPCSA-N 454.575 2.817 0 40 JFAB COc1cc([C@@H](c2sc3ncnn3c2O)N2CCN(C(=O)c3ccco3)CC2)cc(OC)c1OC 22610029 GZOWTIPTMJJUKE-SFHVURJKSA-N 499.549 2.663 0 40 JFAB O=C(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)N(C1CC1)[C@H]1CCS(=O)(=O)C1 22793514 GNVCZUQXWSBTIJ-DEOSSOPVSA-N 467.635 2.572 0 40 JFAB O=C(CN1CCN(CCOc2ccccc2)CC1)Nc1ccccc1C(=O)NC1CCCC1 22808902 IXPZZIWFNFGNHE-UHFFFAOYSA-N 450.583 2.994 0 40 JFAB CNC(=O)c1ccc(CN(Cc2ccco2)S(=O)(=O)c2ccc(CNC(C)=O)s2)cc1 23026097 BLNMVPNSSVFVHJ-UHFFFAOYSA-N 461.565 2.728 0 40 JFAB CN1CCN(c2ccc(CNC(=O)c3ccc(=O)n(Cc4ccccc4Cl)c3)cn2)CC1 23318719 BFLYFSLQSUFHIO-UHFFFAOYSA-N 451.958 2.627 0 40 JFAB C[C@@H](c1nc(-c2ccccc2)no1)N1CCN(C(=O)c2cn(-c3ccc4c(c3)OCCO4)nn2)CC1 31408163 YMORGIQNGPGPSR-KRWDZBQOSA-N 487.520 2.608 0 40 JFAB CCOC(=O)c1c(NC(=O)CCc2ccc(OC)c(OC)c2)sc2c1CCS(=O)(=O)C2 32865903 YQAGMYLZSSPYSW-UHFFFAOYSA-N 467.565 2.984 0 40 JFAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)[C@H]2CC(=O)N([C@@H](C)c3ccccc3)C2)CC1 36385146 MUAJSLDFZLGZBT-GMAHTHKFSA-N 462.594 2.996 0 40 JFAB CS(=O)(=O)N1CC[C@@H](C(=O)Nc2ccccc2C(=O)NCc2ccco2)Oc2ccccc21 38855904 GSDDDOSWZMKTEK-NRFANRHFSA-N 469.519 2.765 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3ccc(F)cc3)CC2)NC(=O)N[C@@H]1c1cccc(OC)c1 57414779 WUGGTHNQAFFOQQ-HSZRJFAPSA-N 468.529 2.828 0 40 JFAB COc1ccc(-c2cc(C(=O)N3CCN(CC(=O)Nc4ccc(C)cc4)CC3)n[nH]2)c(OC)c1 57477196 AKJQRSUPQNFDIE-UHFFFAOYSA-N 463.538 2.799 0 40 JFAB Cc1ccc(-n2c(=O)c3sccc3n(CC(=O)NCc3ccc4c(c3)OCO4)c2=O)c(C)c1 57493111 WAMHXGBTJZHTBZ-UHFFFAOYSA-N 463.515 2.876 0 40 JFAB CCOC(=O)C1CCN([C@@H](c2cc3cccc(C)c3[nH]c2=O)c2nnnn2C(C)(C)C)CC1 57530847 MIAPGGGYASFRAP-FQEVSTJZSA-N 452.559 2.943 0 40 JFAB COc1ccc(NC(=O)c2ccc(NC(=O)CN3CCN(C(=O)c4ccco4)CC3)cc2)cc1 58159527 DZOJYBSLWMDEFD-UHFFFAOYSA-N 462.506 2.937 0 40 JFAB C[C@H](NC(=O)N[C@H](C)c1cccc(NS(C)(=O)=O)c1)c1cccc(NS(C)(=O)=O)c1 89905258 USWBNZLPXYZDOO-OKILXGFUSA-N 454.574 2.551 0 40 JFAB CO[C@@H]1O[C@@]23CC[C@]4(O)C[C@H](OC(C)=O)CC[C@@]14[C@H]2CC[C@]1(C)[C@@H](C(=O)COC(C)=O)CC[C@H]13 119197839 KEOOAUOUZQFIKC-CXOWZSJCSA-N 478.582 2.930 0 40 JFAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C 224664272 MAVABRULCCOVGB-KRWDZBQOSA-N 496.580 2.520 0 40 JFAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 225128531 FAOPWYRRKXHFJH-NRFANRHFSA-N 485.606 2.863 0 40 JFAB CCOC(=O)CCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@H]2[C@H]1Sc1[nH]c(=O)sc1[C@H]2c1cccs1 238924111 RBCZJILDZWSGIA-GFNFQOLWSA-N 490.628 2.924 0 40 JFAB C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@H]2[C@]1(C)[C@@H](O)C[C@@H]1[C@@]3(C)CC[C@@H](O)C[C@@H]3CC[C@]21O 253504700 KOCNPPLKGVJDEM-YNJYHIJMSA-N 465.631 2.709 0 40 JFAB biogenic,in-vitro Cc1nccn1CC(=O)N1CCC(COc2ccc(Cl)cc2)(CC(=O)N2CCOCC2)CC1 257207325 BHFVGBINZPCONF-UHFFFAOYSA-N 474.989 2.782 0 40 JFAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)CCN2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 408662847 NUATUSMCNPHPRV-PEYKTXOXSA-N 470.522 2.546 0 40 JFAB CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(OC)cc4)c(=O)n32)cc1OCC 408933710 KGBDICHWCCFGJT-ZWULCIMOSA-N 494.569 2.824 0 40 JFAB Cc1cnc(Nc2cccc(C3CCN(C(=O)[C@@H]4[C@@H]5C(=O)N(C)C[C@@]56C=C[C@H]4O6)CC3)n2)s1 2037834984 OIAFYNOPOVWJAN-CWMLTSOLSA-N 465.579 2.708 0 40 JFAB CSCC[C@H](NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)C(=O)Nc1cccc(F)c1 2149820 HTMXVOWNEBNPTR-GJYPPUQNSA-N 458.559 2.877 0 40 JFAB biogenic CO[C@H]1OC[C@@H](NC(=O)CNC(=O)CCCCCCCCCCCCC(C)C)[C@@H](O)[C@H]1O 5492874 HDWFQKCUDHLFAA-CDIGIKMISA-N 458.640 2.649 0 40 JFAB CCN(CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)NCCCN(C)C 6192987 GHCAIEUZQDHBHK-UHFFFAOYSA-N 489.686 2.659 0 40 JFAB CS(=O)(=O)c1ccc2nc(NC(=O)[C@@H]3CC(=O)N(CCc4ccc(F)cc4)C3)sc2c1 9426578 QFAYAGPXHGIXJW-CQSZACIVSA-N 461.540 2.869 0 40 JFAB C[C@H]1Cc2ccccc2N1C(=O)COC(=O)/C=C/C(=O)OCC(=O)N1c2ccccc2C[C@@H]1C 9443872 WFPMACWYUYZRBM-JWSDNSILSA-N 462.502 2.585 0 40 JFAB Cc1ccc(N2C[C@@H](C(=O)Nc3nnc(SCC(=O)NC[C@@H]4CCCO4)s3)CC2=O)cc1C 9517975 RKAFCMRANSDDKQ-RDJZCZTQSA-N 489.623 2.534 0 40 JFAB O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1O)Nc1cc(Cl)cc(Cl)c1 9562794 CSIRQLHBHAPRDA-UHFFFAOYSA-N 489.333 2.515 0 40 JFAB COc1ccc(OC)c(-n2c(-c3ccccc3)cn3c4c(=O)n([C@H](C)C(C)=O)c(=O)n(C)c4nc23)c1 9713456 RBOIIFGYJZRHGI-OAHLLOKOSA-N 487.516 2.973 0 40 JFAB Cc1ccc(-n2nc(C)cc2NC(=O)CN2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1 9754179 SRZMESMEDUJECQ-UHFFFAOYSA-N 485.585 2.963 0 40 JFAB CN(C)S(=O)(=O)c1ccc(S[C@H]2CCCCN(C(=O)c3ccc(F)cc3)C2=O)nc1 10350800 KYQIHTSUZCDCNJ-KRWDZBQOSA-N 451.545 2.785 0 40 JFAB O=C(Nc1ccc(Br)cc1)c1cccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)c1 12030595 RQCAFTNGSKBKOZ-INIZCTEOSA-N 458.355 2.662 0 40 JFAB O=C(Cc1ccc(NS(=O)(=O)c2ccc(Cl)cc2F)cc1)N1CCN(C(=O)C2CC2)CC1 12552025 WMVCTUHUCDTNDE-UHFFFAOYSA-N 479.961 2.903 0 40 JFAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(-c4cn5c(n4)CCC5)cc3)c2)CC1 12558875 LKYRQOWQRAWMJO-UHFFFAOYSA-N 493.589 2.601 0 40 JFAB CN(CC(=O)Nc1ccc(OC(F)F)c(Cl)c1)S(=O)(=O)c1ccc2c(c1)OCCO2 12762804 LVJYJHWRSIOADU-UHFFFAOYSA-N 462.858 2.972 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)COc2cc(Cl)ccc2Cl)CC1 13011631 VNPGRNCOWNCIQI-UHFFFAOYSA-N 462.355 2.900 0 40 JFAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)N3CCN(C(=O)c4ccccc4)CC3)cc2)C1 13072255 WORBDIOEEILHOG-BGYRXZFFSA-N 469.607 2.951 0 40 JFAB NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)N[C@@H](c1ccccc1)c1cccs1 13163313 RCFZOLHOXAZKGW-QHCPKHFHSA-N 499.614 2.916 0 40 JFAB O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)N[C@@H]1CCc2ccccc21 14014113 UQHOHQKGDBDRAQ-OAQYLSRUSA-N 475.998 2.757 0 40 JFAB CC(C)n1ncc2c(C(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3O)cc(C3CC3)nc21 14115630 VCKZPVDDHMDSTQ-UHFFFAOYSA-N 485.566 2.868 0 40 JFAB CCC[C@]1(c2ccccc2)NC(=O)N(CC(=O)c2ccc3c(c2)CCN3S(=O)(=O)CC)C1=O 14181904 AFLGTYFWDCANHO-XMMPIXPASA-N 469.563 2.829 0 40 JFAB C[C@@H](NC(=O)CN1CCc2cc(S(=O)(=O)N(C)C)ccc21)c1ccc(Br)cc1 15402843 ZVQVSTDBDRGHMF-CQSZACIVSA-N 466.401 2.939 0 40 JFAB CC(=O)c1ccc(N2CCN(C(=O)COC(=O)/C=C/c3ccc(OCC#N)cc3)CC2)c(F)c1 15517111 RXZAZPUEMIRFOU-RUDMXATFSA-N 465.481 2.836 0 40 JFAB C[C@@H]1Sc2ccc(C(=O)N3CCN(S(=O)(=O)c4ccccc4Cl)CC3)cc2NC1=O 15699610 LFUQXZUTAWWFEM-ZDUSSCGKSA-N 465.984 2.919 0 40 JFAB COCc1cnc2c(c1SCC(=O)Nc1ccc(C(F)(F)F)cc1)c(=O)n(C)c(=O)n2C 15883776 PUYFLVOAYAEMSC-UHFFFAOYSA-N 468.457 2.528 0 40 JFAB CC[C@@H](C)[C@@H](NC(=O)CNC(=O)CCc1c(C)c2cc3c(C)coc3cc2oc1=O)C(=O)O 15958485 OBLHLIOOHYDCRI-VERVWZFWSA-N 456.495 2.820 0 40 JFAB biogenic CCc1ccccc1NC(=O)CN1CCN(CN2C(=O)NC3(CCC(CC)CC3)C2=O)CC1 23257697 MIOJCUBZVWONFX-UHFFFAOYSA-N 455.603 2.653 0 40 JFAB CCN(CCC(=O)Nc1ccc(C(N)=O)cc1)S(=O)(=O)c1ccc(Br)c(C)c1 24453925 VHKAGYACVFGHGN-UHFFFAOYSA-N 468.373 2.896 0 40 JFAB CC(C)Cn1cnc2c1c(=O)n(C[C@H](O)COc1ccc(Br)cc1)c(=O)n2CC(C)C 25052075 SMZBOOZDTKWSGY-KRWDZBQOSA-N 493.402 2.874 0 40 JFAB CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cccc4)cc3)CC2)cc1 27630271 NSWBABKNNULRFT-UHFFFAOYSA-N 467.547 2.801 0 40 JFAB O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1cccc(S(=O)(=O)N2CCc3sccc3C2)c1 32449227 FPYRSHWBNMIRAT-UHFFFAOYSA-N 454.533 2.917 0 40 JFAB Cc1nnnn1/C(=C\c1ccccc1)C(=O)N1CCN(CCOc2ccc(Cl)cc2)CC1 32676170 ZHAYNNNWLKWHIH-XLNRJJMWSA-N 452.946 2.856 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3oc4c(c3C)C(=O)CC(C)(C)C4)CC2)cc1OC 32932229 HYIBYRGMARSTEM-UHFFFAOYSA-N 490.578 2.907 0 40 JFAB COc1ccc(CCN2C[C@H](C(=O)Nc3cc(S(C)(=O)=O)ccc3Cl)CC2=O)cc1OC 32988030 KTKHOKYCHTTYRO-OAHLLOKOSA-N 480.970 2.790 0 40 JFAB Cn1cc([C@H](C(=O)O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccc(C(=O)O)cc21 36364914 JDYDLVVRZPZFBH-JOCHJYFZSA-N 451.479 2.549 0 40 JFAB O=C(O)/C=C/C(=O)Nc1ccc2[nH]cc([C@@H](C(=O)O)N3CCN(Cc4cccs4)CC3)c2c1 36366311 RPIONJZUXYTPDV-BDNZGDGKSA-N 468.535 2.752 0 40 JFAB CCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCCC[C@@H]4CC)[nH]c(=O)c32)cc1 40390463 VGKIJSAOHFWQPI-IRXDYDNUSA-N 467.526 2.780 0 40 JFAB CN(C)S(=O)(=O)c1cc(C(=O)N2CCC(N3CCCCC3)CC2)ccc1Br 48332011 PCPLAEMUUTZDPD-UHFFFAOYSA-N 458.422 2.790 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3ccccc3OC)CC2)NC(=O)N[C@@H]1c1cccc(OC)c1 57414764 PWLUKDUKUMCCLZ-XMMPIXPASA-N 480.565 2.697 0 40 JFAB COc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(C(C)(C)C)cc3)C2)c(OC)c1 139038231 RAFAZPZYXNWPHQ-QGZVFWFLSA-N 497.548 2.677 0 40 JFAB COC(=O)c1cn(C(=O)[C@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c2ccccc12 222604313 WBHMPLMWUWPHQW-AWEZNQCLSA-N 458.492 2.694 0 40 JFAB NC(=O)Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)cc1 222715793 CBUPJJSNOXJHKV-UHFFFAOYSA-N 457.483 2.672 0 40 JFAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 223110809 ZOAOBMPJYFIUHK-QZTJIDSGSA-N 493.601 2.932 0 40 JFAB CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 223477374 NSSJQSBOQRSDME-OAQYLSRUSA-N 459.612 2.665 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1 224006978 PPCZTLMQFCEHBU-AWEZNQCLSA-N 489.566 2.789 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 224153866 BTWHRNHFTYHZJE-OAQYLSRUSA-N 463.575 2.844 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 224723377 VBWBVDXFUZAWJU-LJQANCHMSA-N 475.611 2.713 0 40 JFAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1cccc(N2CCCC2=O)c1 225814570 GQACDGCVNOIDCM-OAQYLSRUSA-N 459.568 2.683 0 40 JFAB CCOC(=O)Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(OC)c(Cl)c2)cc1 226047506 BGZFTMBBNXEWOT-UHFFFAOYSA-N 454.932 2.713 0 40 JFAB Cc1cc(NC(=O)[C@@H]2[C@H]3C(=O)N(CCC(C)C)[C@H](C(=O)NCc4ccccc4)[C@@]34C=C[C@@]2(C)O4)no1 245230047 KTRDUBAGADPKCC-DLMZMTARSA-N 492.576 2.825 0 40 JFAB CC1=NN(c2ccccc2)C(=O)[C@H]1[C@]1([C@H]2C(=O)N(C)N=C2C)C(=O)N(c2ccccc2)N=C1C 248057097 SNRURDVXAXBPNU-CZSZKKDXSA-N 456.506 2.899 0 40 JFAB O=C1CCCC[C@]2(CN(Cc3ccnc(N4CCOCC4)n3)C[C@H]2c2cc(F)cc(F)c2)N1 257317058 VIEGVGWZCRPQCB-XUZZJYLKSA-N 457.525 2.620 0 40 JFAB Cc1ccccc1CN(C(=O)CN(c1cccc(F)c1)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C 260757639 RNPDWPBACASIJQ-GOSISDBHSA-N 463.575 2.842 0 40 JFAB COc1ccc(NS(=O)(=O)c2ccc(O[C@H](C)C(=O)N3CCOCC3)cc2)cc1Cl 408610021 UIYMOYOHJNBLJF-CQSZACIVSA-N 454.932 2.776 0 40 JFAB Cc1ccccc1C(=O)NN1C[C@@H](C(=O)OCC(=O)Nc2ccc(Cl)cc2Cl)CC1=O 408657242 ONJLVWZUMDHPNB-ZDUSSCGKSA-N 464.305 2.977 0 40 JFAB O=C(Cn1cc(/C=C2\NC(=O)N(Cc3ccccc3F)C2=O)c2ccccc21)N1CCOCC1 408960740 IJAZMVBJHHUMJK-BKUYFWCQSA-N 462.481 2.732 0 40 JFAB CCOC(=O)CN1C(=O)S/C(=C/c2cc(OCC)c(OCC(=O)O)cc2Br)C1=O 409055931 KEYQTPLUCFMHBO-MKMNVTDBSA-N 488.312 2.911 0 40 JFAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cn(CC(=O)OC)c3ccccc23)C1=O 409244228 ZUQTYOMWNANQNX-UDWIEESQSA-N 460.490 2.908 0 40 JFAB COc1cc(Cl)cc2cc(C(=O)N3CCC4(CC3)C[C@H](NC(C)=O)[C@@](C)(O)CO4)oc12 2037885125 DAZQZLVXFCYVQA-RXVVDRJESA-N 450.919 2.746 0 40 JFAB COc1cccc(CN(Cc2ccco2)S(=O)(=O)c2ccc(-n3cnnn3)c(C)c2)c1OC 934212 SZIVLLGDZLCPFQ-UHFFFAOYSA-N 469.523 2.972 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(CC)c4ccccc43)c(=O)n2[C@H]1c1ccccc1 2239770 GDAJWKBPQVKPGR-MRJHHRETSA-N 473.554 2.535 0 40 JFAB CC[C@@H](c1nnc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n1Cc1ccccc1)N(C)C 2618849 FCYGHPZIGDNQIB-IBGZPJMESA-N 488.639 2.717 0 40 JFAB C[C@H](Sc1nnc(-c2ccccc2)o1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 2656050 PVGOLVUSNXWXSS-HNNXBMFYSA-N 474.564 2.877 0 40 JFAB CCCCn1cnc2c1c(=O)n(CC(=O)Nc1ccc3c(c1)OCCO3)c(=O)n2Cc1ccccc1 8725296 FXCYOMPHASLJBL-UHFFFAOYSA-N 489.532 2.618 0 40 JFAB CCOC(=O)[C@@H](NC(=O)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccccc1)[C@@H](C)O 8934205 SYOXGLFPQKTXAY-VYHHNTDYSA-N 475.339 2.649 0 40 JFAB Cc1cccc(-n2c(SCC(=O)N[C@@H]3CCS(=O)(=O)C3)nc3sc(C)c(C)c3c2=O)c1 9003960 DCQMYNIYKGNVPB-OAHLLOKOSA-N 477.633 2.768 0 40 JFAB Cn1c(=O)n(C)c2cc(NC(=O)CSc3nc(=O)c4c5c(sc4[nH]3)CCCC5)ccc21 9263927 ZDEUULSIEUTODT-UHFFFAOYSA-N 455.565 2.785 0 40 JFAB O=S(=O)(c1ccc(S(=O)(=O)N2CCC[C@@H]2c2nc3ccccc3s2)cc1)N1CCOCC1 9464209 XEKNFSIQNQUAQT-LJQANCHMSA-N 493.632 2.843 0 40 JFAB COc1ccc([C@@H](CNC(=O)[C@@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)N2CCCC2)cc1 9498192 IBYZOSDPELKETG-FCHUYYIVSA-N 482.606 2.562 0 40 JFAB CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(C(=O)OC)cc3)C2)cc1 9525951 VYBDLEADDWHYLK-GOSISDBHSA-N 482.489 2.575 0 40 JFAB Cc1ccc2c(COC(=O)CCc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc(=O)oc2c1 9630876 IBBKXTNEKUACGN-UHFFFAOYSA-N 471.531 2.798 0 40 JFAB C[C@H](NS(=O)(=O)c1ccccc1)C(=O)Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2 9666688 ZIKIKBYEUCXPNH-INIZCTEOSA-N 481.530 2.651 0 40 JFAB O=C(c1cc2c(F)cccc2s1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 9670158 TVNWVAZUPZQEBA-UHFFFAOYSA-N 462.524 2.958 0 40 JFAB O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cccs1 9712844 CVKJDHSVBJUNGL-NRFANRHFSA-N 499.614 2.749 0 40 JFAB O=C(NC[C@H](c1ccco1)N1CCCC1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 9742139 UWKGJHZUMRAYDU-LJQANCHMSA-N 467.975 2.521 0 40 JFAB CCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OS(=O)(=O)c1ccc(OC)c(F)c1 9761648 SNMLLESLCYNCQS-UHFFFAOYSA-N 482.873 2.978 0 40 JFAB CSCC[C@@H](NS(=O)(=O)c1ccccc1)C(=O)O[C@H](C)C(=O)Nc1ccc(Cl)cn1 9958273 AOMRCLJDMLOZGB-CZUORRHYSA-N 471.988 2.705 0 40 JFAB COC(=O)c1scc(-c2ccccc2)c1S(=O)(=O)N1CCC(C(N)=O)(N2CCCCC2)CC1 10272791 WWBBYRXVMVMCEX-UHFFFAOYSA-N 491.635 2.696 0 40 JFAB COc1ccccc1-n1c(=O)n(CC(=O)NCCc2ccccc2)c(=O)c2c(C)cc(C)nc21 12446426 XFZLIVHHQHJEKY-UHFFFAOYSA-N 458.518 2.532 0 40 JFAB CC(C)[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)Nc1ccc2ccccc2n1 12607225 HORHGAVBQFJBBE-HSZRJFAPSA-N 496.589 2.649 0 40 JFAB Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC[C@@H]2CCCO2)c2cccs2)cc1 12711232 KBDDWHRCDNJBDA-KXBFYZLASA-N 499.618 2.877 0 40 JFAB O=C(OCc1cc(F)cc2c1O[C@H](c1ccccc1)OC2)C1=CN2CCS(=O)(=O)N=C2C=C1 12771969 MGKVCMGYQVCPIL-HSZRJFAPSA-N 470.478 2.974 0 40 JFAB C[C@@H](C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)N1CCC(C(=O)N(C)C)CC1 12794639 HNQJVAJLRNUISV-INIZCTEOSA-N 485.050 2.642 0 40 JFAB COc1ccc(N(C(=O)CNS(=O)(=O)c2ccccc2)[C@@H](C(=O)NCc2ccco2)C(C)C)cc1 13151032 JWXCHASRZWKRHP-XMMPIXPASA-N 499.589 2.941 0 40 JFAB COc1ccc(N(C)S(C)(=O)=O)cc1C(=O)Nc1ccc(I)cc1 13582854 HNERQXDZWPNMHI-UHFFFAOYSA-N 460.293 2.948 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1 13688651 XTRWXXFSEAPNRT-UHFFFAOYSA-N 479.624 2.819 0 40 JFAB COc1cc(C(=O)n2nc(C)c(S(=O)(=O)N3CCC(C)CC3)c2C)cc(OC)c1OC 16976045 REGVBUMRQOLXDX-UHFFFAOYSA-N 451.545 2.635 0 40 JFAB COc1cc(C(=O)OCC(=O)Nc2ccc(I)cc2)cc2c1OCCO2 17184450 NQBDUBSJJLTDMW-UHFFFAOYSA-N 469.231 2.867 0 40 JFAB COc1ccc(S(=O)(=O)N(C)CC(=O)N[C@@H](C)c2ccc(Br)cc2)cc1OC 20013043 KUIYTAKHKXNQOL-ZDUSSCGKSA-N 471.373 2.964 0 40 JFAB COc1ccc(CN(C)CC(=O)Nc2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)cc1OC 21472264 UZZQYCLXHHSICG-ROUUACIJSA-N 491.610 2.572 0 40 JFAB CCn1c(COC(=O)c2cc(Cl)c(N)cc2OC)nc2cc(S(=O)(=O)N(C)C)ccc21 21979043 RUMUKYADVHHUPG-UHFFFAOYSA-N 466.947 2.908 0 40 JFAB CCOc1ccc(CN2CCN(CC(=O)Nc3ccc(S(=O)(=O)N(CC)CC)cc3)CC2)cc1 22779721 TYEMNGNERASLOV-UHFFFAOYSA-N 488.654 2.872 0 40 JFAB COC[C@H](C)n1c(C)cc(C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cn2)c1C 22888983 RAGSKGOLEQRQJF-INIZCTEOSA-N 467.613 2.703 0 40 JFAB C[C@H](SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C(=O)NCCN1CCOCC1 23184940 ZNRZUWINFBQFOF-HNNXBMFYSA-N 458.609 2.722 0 40 JFAB O=C(Nc1cccc(C(=O)N2CCN(C[C@@H]3CCCO3)CC2)c1)c1cc(=O)[nH]c2ccccc12 23864517 IEUIXMGFDIBRJH-FQEVSTJZSA-N 460.534 2.717 0 40 JFAB Cc1cc(NC(=O)[C@@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)ccc1N1CCN(C)CC1 24576663 PLDLBVCQMFDYDG-LJQANCHMSA-N 481.622 2.546 0 40 JFAB COc1ccccc1C(=O)N1CCN(c2nc3cc4c(cc3c(=O)n2C(C)C)OCCO4)CC1 28555846 LNBHOUVYDXFALA-UHFFFAOYSA-N 464.522 2.720 0 40 JFAB O=C(NCc1ccccc1CN1CCCC1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 30555730 HKXORVZXIGABLR-UHFFFAOYSA-N 478.014 2.887 0 40 JFAB COc1ccc(-c2nc(Cn3nnc(C(=O)Nc4ccc5c(c4)OCCO5)c3N)c(C)o2)cc1 33291853 IXUUOSQXKMUROI-UHFFFAOYSA-N 462.466 2.904 0 40 JFAB O=C(COc1ncnc2scc(-c3ccccc3)c12)N1CCN(CC(=O)N2CCCC2)CC1 35336533 YLSURTNSESKWHM-UHFFFAOYSA-N 465.579 2.504 0 40 JFAB COC(=O)c1ccc(S(=O)(=O)N2CCN(Cc3nc(-c4ccc(Cl)cc4)no3)CC2)cc1 40039968 GQNWMKDNPSSMCV-UHFFFAOYSA-N 476.942 2.683 0 40 JFAB CNC(=O)[C@H](NC(=O)C1CCN(S(=O)(=O)c2c(C)c(C)cc(C)c2C)CC1)c1ccccc1 40151945 HLHGFDCSUUUEAT-JOCHJYFZSA-N 471.623 2.924 0 40 JFAB COc1ccccc1CCN1CC(=O)N(c2ccc(Br)cc2)[C@@H]2CS(=O)(=O)C[C@@H]21 55408698 UCQSOCYNGGBCGW-RBUKOAKNSA-N 479.396 2.515 0 40 JFAB CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCC(O)CC3)cc2c1 57589526 RZNRCCHQSAJXOA-HSZRJFAPSA-N 462.529 2.811 0 40 JFAB CCc1nn(CC(=O)N[C@H](CC)Cn2nc(-c3cccs3)ccc2=O)c(=O)c2ccccc12 57730752 WAPVSQQJWZYSCP-MRXNPFEDSA-N 463.563 2.839 0 40 JFAB CCOC(=O)Cn1/c(=N/C(=O)c2ccc(Cl)cc2Cl)sc2cc(S(N)(=O)=O)ccc21 100877450 CVXBLNOEAAIDPH-PYCFMQQDSA-N 488.374 2.961 0 40 JFAB O=C(O)CCCN1C(=O)[C@H]2[C@@H]3C[C@@H]([C@H]2C1=O)[C@H]1Sc2[nH]c(=O)sc2[C@H](c2ccc(F)cc2)[C@H]31 102026391 PTVVBLNROMZEGB-DCODBMFOSA-N 488.562 2.914 0 40 JFAB CCc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC)S(C)(=O)=O)cc1 222512121 VPOCNGIUMZPQHI-INIZCTEOSA-N 466.003 2.832 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCCOc1ccccc1C(C)C 223774601 HZAWMRXSSLRHPB-UHFFFAOYSA-N 462.568 2.648 0 40 JFAB O=C(NCCOc1ccccc1)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 224229299 NANOOOGUPKZWOQ-QHCPKHFHSA-N 452.532 2.979 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 224300700 JFAPFGVUFNDOIA-NSHGMRRFSA-N 459.974 2.925 0 40 JFAB CCCSc1nnc(NC(=O)[C@@H](C)N(c2ccc(OC)c(OC)c2)S(C)(=O)=O)s1 224445115 SMOOBISNNLMPBJ-LLVKDONJSA-N 460.603 2.851 0 40 JFAB CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)NCCOc2ccc(OC)cc2)S1(=O)=O 224583180 RVBHPGRELFJVRH-UHFFFAOYSA-N 476.551 2.808 0 40 JFAB COc1ccc(-c2nnc(NC(=O)CN(c3cc(C)ccc3OC)S(C)(=O)=O)s2)cc1 225661646 DJHOJZAURRYJGB-UHFFFAOYSA-N 462.553 2.935 0 40 JFAB CCN(CC(=O)NCCSc1nc(-c2ccccc2)n[nH]1)S(=O)(=O)c1cc(F)ccc1OC 226069679 WFRURMLVEUCBMM-UHFFFAOYSA-N 493.586 2.539 0 40 JFAB CCS(=O)(=O)Nc1ccccc1C(=O)C[C@@]1(O)C(=O)Nc2cc(Br)ccc21 226787685 RJKVTMLYCGHVJX-SFHVURJKSA-N 453.314 2.623 0 40 JFAB O=C(O)CCC(=O)N[C@@H]1C[C@@H](Oc2cccc(C(F)(F)F)c2)[C@H](O)[C@H]1N1CCc2ccccc2C1 257244901 INHMZTPFTHZOTL-CHOVIJNXSA-N 492.494 2.994 0 40 JFAB Cc1cc(Nc2cc(N3CCN(C)CC3)nc(C[C@H]3CCN(C(=O)c4ccccc4)C3)n2)[nH]n1 257269612 MQRHILUEQSIISE-LJQANCHMSA-N 460.586 2.708 0 40 JFAB Cc1ccccc1CN(C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C)[C@H](C)C(=O)NCC(C)C 260938994 ZNRJOSOBKBHRGA-OAQYLSRUSA-N 488.654 2.797 0 40 JFAB CCOc1cc(CN(C)C[C@H](O)COc2ccc(OC)cc2)ccc1OCCN1CCOCC1 585271313 DXAKAHCIPIMMHF-QFIPXVFZSA-N 474.598 2.677 0 40 JFAB O=S(=O)(c1cnoc1)N1CCC(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)CC1 618255799 AEDDKZKFJSNHIE-UHFFFAOYSA-N 479.912 2.717 0 40 JFAB CC(C)CN1CC(=O)N2CC[C@@H](CC(=O)N3CCOCC3)[C@@H](C=CCOc3ccccc3C1)C2 958317903 YRKBTSYYXFSRMY-GOTSBHOMSA-N 469.626 2.807 0 40 JFAB O=C(OCCN1C(=O)c2ccccc2C1=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 3276758 HGYOEBFZSXFACF-UHFFFAOYSA-N 476.938 2.968 0 40 JFAB CCN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)NCCc2ccncc2)cc1 4093083 DMQWQJFJDXNMBJ-UHFFFAOYSA-N 451.614 2.946 0 40 JFAB CC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(CCCOc1ccccc1C)c1ccccc12 8843693 LDNNLVRONKSANT-HSZRJFAPSA-N 452.536 2.966 0 40 JFAB O=C(CN1C(=O)COc2ccccc21)Nc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 8862398 GTFWWFGZIMHWHH-UHFFFAOYSA-N 455.467 2.991 0 40 JFAB COCCn1cnc2c1c(=O)n(Cc1cc(=O)oc3c(C)c(C)ccc13)c(=O)n2Cc1ccccc1 9127595 HUYBXLRJCYRMJN-UHFFFAOYSA-N 486.528 2.826 0 40 JFAB NS(=O)(=O)c1cccc(NC(=O)c2ccc(NS(=O)(=O)/C=C/c3ccccc3)cc2)c1 9493912 HRTBKAVTSMAJPM-BUHFOSPRSA-N 457.533 2.999 0 40 JFAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)Nc1ncc(Br)s1 9498809 GFBDHMGFYFUIHT-UHFFFAOYSA-N 488.385 2.876 0 40 JFAB Cc1cc(NC(=O)CSc2nnc(NC(=O)[C@@H]3CC(=O)N(c4ccc(F)cc4)C3)s2)no1 9517970 VCQNAINOMMGFBD-LLVKDONJSA-N 476.515 2.696 0 40 JFAB Cc1cccc(-n2nnnc2SCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c1C 9577925 ICHSDGGDVMMQBL-UHFFFAOYSA-N 472.596 2.794 0 40 JFAB COCCOC(=O)c1c(NC(=O)CSc2nc3cc(C)ccc3[nH]2)sc(C(N)=O)c1C 9613441 RSPFKTQAGMGJSR-UHFFFAOYSA-N 462.553 2.874 0 40 JFAB CCN(C(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(C)c1)[C@@H]1CCS(=O)(=O)C1 9714419 JZCFDGJWKIIXAZ-GOSISDBHSA-N 471.604 2.822 0 40 JFAB CN(CC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl)Cc1ccc2c(c1)OCO2 9730116 FNXWHYKCMSKVSZ-UHFFFAOYSA-N 465.959 2.924 0 40 JFAB Cc1ccc(CNC(=O)C(=O)NCC[C@H]2CCCCN2S(=O)(=O)c2cc(C)ccc2C)cc1 9748892 GAJIARJKGRUPHL-JOCHJYFZSA-N 471.623 2.978 0 40 JFAB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CN1C(=O)N[C@@](C)(c2ccc3ccccc3c2)C1=O 10217596 DUODWAZPXAGXAV-SANMLTNESA-N 469.501 2.502 0 40 JFAB CCOC(=O)C1=C(N)Oc2c(c(=O)[nH]c3ccccc23)[C@H]1c1cc(OC)c(OC)cc1OC 10326147 QGIBZYOPTXSCNF-GOSISDBHSA-N 452.463 2.812 0 40 JFAB COc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(CC(=O)NC4CC4)cc3)c(=O)c3ccccc32)cc1 12415969 YUDQENMRLTUWBU-UHFFFAOYSA-N 498.539 2.621 0 40 JFAB CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1 12523129 AXFYUDZMDKKVDG-UHFFFAOYSA-N 488.610 2.647 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)CSc2nc(Cc3ccccc3)c(C)[nH]2)CC1 12538925 VFHZDLDMBXMVDY-UHFFFAOYSA-N 489.623 2.539 0 40 JFAB Nc1nc(CSc2nnc(N3CCOCC3)n2-c2ccccc2)nc(Nc2ccccc2)n1 12543478 QTXXWCFZXCGSGC-UHFFFAOYSA-N 461.555 2.907 0 40 JFAB Cc1c(NCC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cccc1-n1cnnn1 12607300 VUYFJHNCUNVGLM-UHFFFAOYSA-N 469.571 2.586 0 40 JFAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)COC(=O)c2cnn3cccnc23)cc1 12796630 HPVDRBXVCCDFIS-UHFFFAOYSA-N 473.489 2.506 0 40 JFAB COc1ccc(/C=C2\SC(=O)N(CCNC(=O)CCNC(=O)c3cccc(C)c3)C2=O)cc1 12844807 UAGKZIVHKVIWKQ-HKWRFOASSA-N 467.547 2.976 0 40 JFAB Cc1ccc(-c2nnc(S)n2CC(=O)N(C)CC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)cc1 12890706 PDJKFYBBCJNAIA-INIZCTEOSA-N 478.578 2.765 0 40 JFAB O=C(COC(=O)CN1C(=O)NC2(CCCC2)C1=O)Nc1ccc(OCc2ccccc2)cc1 13063124 YEFQMLTUHGBTSN-UHFFFAOYSA-N 451.479 2.612 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1c(C)nn(Cc2ccccc2)c1C 13121321 QDHRJBFXTKNJGH-UHFFFAOYSA-N 498.605 2.508 0 40 JFAB C[C@H](CNC(=O)[C@@H](C)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccccc1 13137187 CKDQJPSDQOKKBZ-QZTJIDSGSA-N 450.004 2.955 0 40 JFAB CC[C@H](C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1cccc(F)c1 13502835 RXLFKOJTMLYJIE-OAQYLSRUSA-N 473.526 2.825 0 40 JFAB Cc1ccc(S(=O)(=O)Cc2noc([C@@H]3C[C@@H](O)CN3Cc3nc4ccccc4n3C)n2)cc1 15674595 WSQZZDMQKPIGTI-UZLBHIALSA-N 467.551 2.547 0 40 JFAB biogenic,in-vitro CCOC(=O)C1=C(CN2CCN(c3ccc(F)cc3)CC2)NC(=O)N[C@H]1c1ccc(OC)cc1 18708868 ILBNYDAHHJPHDF-QHCPKHFHSA-N 468.529 2.828 0 40 JFAB COC(=O)c1cc(C(=O)OC)cc(-n2ccc3c(nnc4c(-c5ccccc5)c(C)nn43)c2=O)c1 19818923 BUENXPDCWNVPNX-UHFFFAOYSA-N 469.457 2.977 0 40 JFAB CN(C)C(=O)CN1CCN([C@@H](C(=O)O)c2c[nH]c3ccc(OCc4ccccc4)cc23)CC1 20713650 MRTVUCWSHJDWEM-XMMPIXPASA-N 450.539 2.578 0 40 JFAB COCCNS(=O)(=O)c1ccc(Br)c(C(=O)NCC2(c3ccccc3)CC2)c1 21047941 QCWJJAMXGIKSOR-UHFFFAOYSA-N 467.385 2.835 0 40 JFAB CN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)Cn1cnc2c(cnn2C)c1=O 21390545 XRFMFTWIKQPJQD-UHFFFAOYSA-N 453.506 2.641 0 40 JFAB Cc1ccc([C@@H](CN2CCOCC2)NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)cc1 22201084 CJXAQGHQUCWAKF-NHCUHLMSSA-N 477.652 2.647 0 40 JFAB O=C(CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)N1CCN(c2ncccn2)CC1 22782064 NSOYOFOAGOJUID-UHFFFAOYSA-N 492.574 2.811 0 40 JFAB COc1ccc(OC)c(NC(=O)C2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)c1 23132292 QDAXZHFPVNHEDI-UHFFFAOYSA-N 464.540 2.760 0 40 JFAB CC(=O)c1ccc(OC[C@@H](O)CN2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)cc1 23388816 WDTJFXLDKRQRAX-QFIPXVFZSA-N 460.596 2.561 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(C(=O)N2CCN(Cc3cc(OC)ccc3OC)CC2)cc1 24664481 PUFRZIKHFKCUQY-UHFFFAOYSA-N 475.611 2.692 0 40 JFAB CNC(=O)[C@@H]1CN(C(=O)c2cccc(S(=O)(=O)N(C)C3CCCCC3)c2)c2ccccc2O1 29767456 KUHCWSPNYHDXQO-QFIPXVFZSA-N 471.579 2.794 0 40 JFAB CN(C)S(=O)(=O)c1ccc(OCCOC(=O)CCC(=O)c2ccc3c(c2)OCCCO3)cc1 32829997 DOEMZEMPBVHZTM-UHFFFAOYSA-N 477.535 2.683 0 40 JFAB O=C(CN1CCN(S(=O)(=O)N2CCCCCC2)CC1)Nc1ccc(N2CCCCCC2)cc1 36410195 MGAWWJWDWKZPAY-UHFFFAOYSA-N 477.675 2.744 0 40 JFAB CCOC(=O)c1ccc(N2CCC[C@H](NC(=O)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)C2)nc1 40149410 CMAKPXKKOLLVSM-MOPGFXCFSA-N 460.575 2.990 0 40 JFAB O=C(CSc1nnc2c(=O)n(Cc3ccccc3F)ccn12)N1CCN(c2ccc(F)cc2)CC1 49421445 GPHKEOCWWDRCBF-UHFFFAOYSA-N 496.543 2.658 0 40 JFAB CCOc1ccccc1N1CCN(CC2=C(C(=O)OC)[C@@H](c3cccc(OC)c3)NC(=O)N2)CC1 57414634 OXJCRAYMQNNQIN-XMMPIXPASA-N 480.565 2.697 0 40 JFAB COC(=O)CCn1c(=O)c2c(nc3n(-c4ccc(C)cc4)c(-c4ccccc4)cn23)n(C)c1=O 96306407 IWNFVXGCWYMYCG-UHFFFAOYSA-N 457.490 2.677 0 40 JFAB CC1=NN(C)C(=O)[C@H]1[C@]1([C@H]2C(=O)N(c3ccccc3)N=C2C)C(=O)N(c2ccccc2)N=C1C 100998670 SNRURDVXAXBPNU-BPYKYCOYSA-N 456.506 2.899 0 40 JFAB Cc1n[nH]c(SCCNC(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)n1 222560703 ZKYZBXGXVKOJNW-UHFFFAOYSA-N 459.597 2.576 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 223562522 PSXPEASXGASFLL-HXUWFJFHSA-N 459.612 2.931 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 224386690 ZCEVDVPLTBYELV-HXUWFJFHSA-N 489.569 2.694 0 40 JFAB COc1ccc(CN(C(=O)CN(c2ccc(C)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)cc1 224463298 FWEQXIVEQFTKNF-FQEVSTJZSA-N 489.638 2.959 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 224804156 ZINJZDFWRWPDMS-QRQLOZEOSA-N 459.974 2.925 0 40 JFAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 225393470 UXMDTHYXKPQLHR-ZWKOTPCHSA-N 493.601 2.932 0 40 JFAB Cn1nccc1CCC(=O)N1CC[C@H](Oc2cccc(Cl)c2)[C@@H](CC(=O)N2CCOCC2)C1 257217082 CXIMYVHJUPXDBK-AVRDEDQJSA-N 474.989 2.551 0 40 JFAB Cc1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OCC(=O)NCCCn1ccnc1 408590392 GZZRYFMAEWZDMV-UHFFFAOYSA-N 454.552 2.528 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(O)c(OC)c3)c(=O)n2[C@H]1c1ccc(C)cc1 408823035 DFANQBUAQAWCQI-IMEWXKHHSA-N 494.569 2.830 0 40 JFAB CC(C)c1ccc(OCC(=O)NCc2nnc(SCC(=O)Nc3ccccn3)n2C)cc1 409176029 XFJRTADKUGVFMS-UHFFFAOYSA-N 454.556 2.760 0 40 JFAB COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)Nc1cccc([C@@]2(C)NC(=O)NC2=O)c1 642613565 FKBZZUUXEJQDQX-HHHXNRCGSA-N 498.495 2.798 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(OC)c3)c(=O)n2[C@H]1c1ccc(F)cc1 693447 ONJKAAPXYSBORD-JCAJYURWSA-N 468.506 2.652 0 40 JFAB COc1ccc(CCSc2nnc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2C)cc1 922299 BYFQPRPUBJOPKF-UHFFFAOYSA-N 474.608 2.846 0 40 JFAB COCCn1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nc2sc3c(c2c1=O)CCCC3 2633527 QUBHXEVCJVTHEJ-UHFFFAOYSA-N 472.592 2.813 0 40 JFAB CCOc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1ccc(OC)cc1)C(C(=O)OC)=C(C)N=2 2671514 DKZRIWOBJIEXIA-FBHQFGEZSA-N 464.543 2.816 0 40 JFAB CN(C)c1ccc(C(=O)N[C@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5cccc(F)c5)n4)CO[C@H]23)cc1 5399914 QGSMOGGIBYNNHX-MYDTUXCISA-N 463.513 2.725 0 40 JFAB biogenic,in-vitro COc1ccc(Oc2c(C)oc3cc(OCC(=O)N(C)[C@H]4CCS(=O)(=O)C4)ccc3c2=O)cc1 9051876 REGIYNQEDLYUAO-INIZCTEOSA-N 487.530 2.927 0 40 JFAB COc1cc(C(=O)N[C@]2(C(F)(F)F)N=C(O)N(c3ccccc3F)C2=O)cc(OC)c1OC 9108834 JUVFFGFKZVESET-IBGZPJMESA-N 471.363 2.801 0 40 JFAB C[C@@H](C(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1)n1cnc2c1c(=O)n(C)c(=O)n2C 9156632 YKQOHFASKWYRAK-SUMWQHHRSA-N 480.912 2.619 0 40 JFAB CN1C(=O)N(C)C(=O)C2(Cc3c(Cl)cccc3N3CCN(c4ccccc4F)C[C@H]32)C1=O 9430470 FUWDTBSQXLJNJN-IBGZPJMESA-N 456.905 2.767 0 40 JFAB O=C(CCCN1C(=O)NC2(CCCC2)C1=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 9463521 DQBLSCMXQQDWBO-UHFFFAOYSA-N 476.599 2.835 0 40 JFAB C[C@H]1C[C@@H](C)CN(C(=O)COC(=O)c2ccccc2NS(=O)(=O)c2ccc3c(c2)OCCO3)C1 9562555 QXRRQBWTPYWNOI-CALCHBBNSA-N 488.562 2.920 0 40 JFAB CN(C[C@@H]1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc(F)cc3)o2)cc1 9599615 QYBDBEBNBYHUCM-KRWDZBQOSA-N 460.487 2.928 0 40 JFAB CCNc1cc(C)nc(N2CCN(C(=O)c3ccc(I)cc3)CC2)n1 9620434 YXHRLIDWDXQWCD-UHFFFAOYSA-N 451.312 2.784 0 40 JFAB Cc1ccc(N2C[C@@H](C(=O)N3CCC(C(=O)N4CCN(c5ccccc5)CC4)CC3)CC2=O)cc1 9668532 DWBPKFUDWDXEEF-QHCPKHFHSA-N 474.605 2.935 0 40 JFAB CCOC(=O)Cn1c(=O)c2c(nc3n(-c4ccccc4C)c(-c4ccccc4)cn23)n(C)c1=O 9713215 GXBWAZDYQSZMSA-UHFFFAOYSA-N 457.490 2.677 0 40 JFAB O=C(CCN1C(=O)COc2ccccc21)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1 9882673 MFJDBZGLKCUPCJ-UHFFFAOYSA-N 455.492 2.512 0 40 JFAB COc1cccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2ccncc2)c1 9973749 VJKJXKWVSNCNGO-NHCUHLMSSA-N 494.456 2.573 0 40 JFAB Cn1c(=O)c2c(n(C)c1=O)n1c(-c3ccc(Br)cc3)nnc1n2Cc1ccc(F)cc1 10969012 QNLPFHXTRPBVRW-UHFFFAOYSA-N 483.301 2.698 0 40 JFAB O=C(COc1ccc(Cl)cc1)N1CCN(c2ncnc3c2nnn3-c2ccc(F)cc2)CC1 11665846 ZKIZVXIZMXTKEK-UHFFFAOYSA-N 467.892 2.731 0 40 JFAB COc1ccc(Cl)cc1C(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21 11689624 XRCBRQQXHCIVNB-UHFFFAOYSA-N 450.900 2.924 0 40 JFAB Cn1c(Cc2ccccc2)nnc1SCC(=O)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 12600968 AHNJUQMGPIXUKL-LJQANCHMSA-N 456.593 2.718 0 40 JFAB Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N1CCN(C(=O)CCNC(=O)c2ccco2)CC1 12800592 UFLWEBUXQFANCH-UHFFFAOYSA-N 475.611 2.847 0 40 JFAB COC[C@@H](C)n1c(S[C@@H](C)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nc2ccccc2c1=O 12811479 GPNMTXJHJOAWQW-OLZOCXBDSA-N 453.524 2.893 0 40 JFAB C[C@@H](Oc1ccc(Br)cc1)C(=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 12947451 WSVBTZDQIMGIDO-CQSZACIVSA-N 477.384 2.630 0 40 JFAB Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)C[C@@H]3SC(N4CCCC4)=NC3=O)cc2)n1 13165218 SJEXZDROSGCALD-FQEVSTJZSA-N 482.610 2.742 0 40 JFAB COc1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1S(=O)(=O)N(Cc1ccccc1)C(C)C 13723556 VVVTZYPWYSMLRU-UHFFFAOYSA-N 480.608 2.997 0 40 JFAB CCCN(C(=O)COc1ccc(Cl)c(C)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 14580117 SVHKWQJSXSZESC-UHFFFAOYSA-N 456.930 2.951 0 40 JFAB COc1ccc(-c2cc(C(=O)NCc3ccc(Cl)cc3)n[nH]2)cc1S(=O)(=O)N1CCOCC1 15860856 MIYTWRSCOHYTKX-UHFFFAOYSA-N 490.969 2.690 0 40 JFAB O=c1[nH]c(CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)nc2cc(Cl)ccc12 15924459 BPKWPDFLLYZOES-UHFFFAOYSA-N 453.351 2.736 0 40 JFAB COc1ccc(CCN2C(=O)[C@@H]3[C@@H](CC(C)C)N[C@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1OC 16022248 IOCAYCTUXKSDNB-JYYLQKJRSA-N 495.551 2.852 0 40 JFAB COCCNS(=O)(=O)c1cc(C(=O)N[C@@H](c2ccc(Cl)cc2)c2nccn2C)ccc1OC 16262478 ODEWKWOGDKJNOI-FQEVSTJZSA-N 492.985 2.526 0 40 JFAB CCn1cc(C(=O)N2CCN(C(=O)Cc3ccc(OC)cc3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 16839013 XXZIHBNBOPEDJE-UHFFFAOYSA-N 499.571 2.694 0 40 JFAB COc1cccc(CN(C)C(=O)C2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)c1 19078106 BAAKQOIQRNDALO-UHFFFAOYSA-N 460.581 2.759 0 40 JFAB CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nc3ccccc3c(=O)n2C(C)C)C1=O 19315882 OIYGELXIUCXVGB-XMMPIXPASA-N 479.562 2.958 0 40 JFAB COc1ccc(Cl)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)NC[C@@H]1CCCO1 20009467 QRODNXQGARSZON-ROUUACIJSA-N 452.960 2.533 0 40 JFAB O=C(COc1ccc(F)cc1)N1CCN(c2cc(=O)n3nc(-c4ccccc4)sc3n2)CC1 21884394 FDXMXBHAGVDALJ-UHFFFAOYSA-N 465.510 2.685 0 40 JFAB COc1ccc(OCC(=O)N2CCN(c3cc(=O)n4nc(-c5ccccc5C)sc4n3)CC2)cc1 21884477 XJXCHUHMBZUMNG-UHFFFAOYSA-N 491.573 2.863 0 40 JFAB C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)OCC(=O)NC13CC4CC(CC(C4)C1)C3)C2=O 21973377 XOLUDADACUJAKF-AHERIEHWSA-N 459.587 2.751 0 40 JFAB Cn1c(SCC(=O)NCc2ccc(CN3CCOCC3)cc2)nnc1[C@@H]1COc2ccccc2O1 22358711 PRWBXHMJMRYYND-QFIPXVFZSA-N 495.605 2.568 0 40 JFAB COc1ccc(OC)c([C@@H](c2nnnn2C[C@H]2CCCO2)N2CCN(Cc3ccccc3)CC2)c1 22929071 QWYXOPHCPNTHRT-RDGATRHJSA-N 478.597 2.777 0 40 JFAB Cn1c(CCC(N)=O)nn(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1=S 23254222 WKQDXGDOZHGAGB-UHFFFAOYSA-N 450.612 2.734 0 40 JFAB O=C(CSc1nnnn1-c1cccc(Cl)c1)NCc1ccc(CN2CCOCC2)cc1 23907735 GYFVGXVSJVLTPM-UHFFFAOYSA-N 458.975 2.556 0 40 JFAB C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)NC2CCN(C(=O)c3ccco3)CC2)cc1 32893757 IHVCHSTWVWBJET-KRWDZBQOSA-N 459.568 2.877 0 40 JFAB Cn1c(=O)n(CC(=O)N[C@H](CN2CCCC2=O)c2cccc(C(F)(F)F)c2)c2ccccc21 32931144 MQYVWOOZYJEMHJ-QGZVFWFLSA-N 460.456 2.839 0 40 JFAB CCCOC(=O)c1ccc(NC(=O)CN2C(=O)C(=O)N(c3ccc(OCC)c(OCC)c3)C2=O)cc1 32958196 RLNMGALIGUZXQA-UHFFFAOYSA-N 497.504 2.985 0 40 JFAB COc1ccc(Cl)cc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 34874250 UDCZMOSJSNYQOT-UHFFFAOYSA-N 458.367 2.947 0 40 JFAB CCn1nc(C)c2c1c(=O)n(Cc1ccccc1)c(=O)n2CC(=O)NCc1ccccc1Cl 35373973 WAPHMHNNKDDMGP-UHFFFAOYSA-N 465.941 2.706 0 40 JFAB Cc1cccc(NC(=O)[C@H]2CC(=O)N(c3ccc(S(=O)(=O)N4CCCCCC4)cc3)C2)n1 36358834 BJVKQKIMODOTPB-SFHVURJKSA-N 456.568 2.946 0 40 JFAB CCOC(=O)[C@@H](C)Oc1c(Br)cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OC 36612601 DBWABUJYABVJDI-MEBBXXQBSA-N 471.304 2.589 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1ccc(CN2CCOCC2)cc1 38752028 YYAKZJHOVRTBKP-UHFFFAOYSA-N 459.568 2.564 0 40 JFAB Cc1ccc(Nc2nn(CN(C)CC(=O)N[C@@H]3CCS(=O)(=O)C3)c(=S)s2)cc1Cl 40149146 TZSBGBRPZLDNHR-CYBMUJFWSA-N 476.049 2.572 0 40 JFAB CS(=O)(=O)c1cnc2ncnn2c1[C@H]1CCCN(C(=O)CCCc2c[nH]c3ccccc23)C1 57730280 FOQUIENZKRJUEU-KRWDZBQOSA-N 466.567 2.738 0 40 JFAB O=C(Cn1c(=O)ncc2cc(S(=O)(=O)N3CCCCC3)ccc21)NCc1ccc(F)c(Cl)c1 71772453 JDZTVFDDHTXKTA-UHFFFAOYSA-N 492.960 2.680 0 40 JFAB CC(C)CN(C(=O)CN[C@H](C)[C@H]1C[C@H]2CC[C@H]1C2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 102331098 MRZWDQLIRRHNCM-BVOGOJNSSA-N 467.614 2.570 0 40 JFAB O=C1/C(=C\N[C@@H]2CCS(=O)(=O)C2)c2ccccc2C(=O)N1c1cccc(Br)c1 102578631 OBWIRIJGZVMJQF-JVVDOCDTSA-N 461.337 2.754 0 40 JFAB COc1cc(/C=c2\sc3n(c2=O)[C@H]2c4ccccc4O[C@@](C)(N=3)[C@@H]2C(C)=O)ccc1OC(F)F 103089507 ALLPJLCWFDWYQA-JEXFZHOOSA-N 486.496 2.885 0 40 JFAB CCOc1c(I)cc(/C=C2/SC(=O)N(CC(=O)OC)C2=O)cc1OC 205696464 YVFDPVAQMBKZTG-KPKJPENVSA-N 477.276 2.908 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O 222483850 WHUIPSBJVADNJW-LJQANCHMSA-N 475.611 2.713 0 40 JFAB CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 222797252 GZFZDWCVMKADTG-INIZCTEOSA-N 482.002 2.586 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1 222949110 LJUKSZCQNDNNNT-LJQANCHMSA-N 487.622 2.576 0 40 JFAB CC[C@H](NC(=O)CN(Cc1ccccc1Cl)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 223397844 IVDHJLBJHPUNQC-IBGZPJMESA-N 473.016 2.773 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 223587111 HDJHYEGUMCGWBM-FQEVSTJZSA-N 459.612 2.949 0 40 JFAB CN(C)C(=O)[C@@H]1C[C@@H](n2cc(C(=O)NCCc3ccccc3)ccc2=O)[C@H](c2ccccc2)N1C 257201176 AGQICNOMLDVPRU-USZFVNFHSA-N 472.589 2.896 0 40 JFAB COc1cc(OC)cc(C(=O)N2CC[C@H](Oc3ccccc3)[C@@H](CC(=O)N3CCOCC3)C2)c1 257258984 KWJDVKGCYRFPDU-RDPSFJRHSA-N 468.550 2.862 0 40 JFAB CC[C@H](C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1ccc(F)cc1)S(C)(=O)=O 260928692 KMTIDZQTIPPVHQ-AUUYWEPGSA-N 456.561 2.651 0 40 JFAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(OC)c(OC)c3)C2)c1 408560856 QJHFLSGDRSICHD-OAHLLOKOSA-N 464.540 2.760 0 40 JFAB CC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(Cl)c(Cl)c3)C2)cc1 408662677 XKHUXJXYJCBFAM-HNNXBMFYSA-N 492.315 2.871 0 40 JFAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C(N)=O)CC2)c2ccc(C)c(Cl)c2)cc1 409026384 NOKCWWROBPKSFY-UHFFFAOYSA-N 463.987 2.876 0 40 JFAB COc1cc(/C=C2/NC(=O)NC2=O)cc(Br)c1OCC(=O)Nc1ccc(F)cc1 409046722 LPSWRNJEOXCQOG-VGOFMYFVSA-N 464.247 2.795 0 40 JFAB COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cccn2-c2ccc(C(=O)O)cc2)C1=O 409240367 SYEPIYSUMOJECH-CPNJWEJPSA-N 460.446 2.716 0 40 JFAB COCC(=O)N1CCCN(C2CCOCC2)CCN(C(=O)c2ccncc2C)Cc2ccccc21 643565769 NCQMTHGUDIIWLG-UHFFFAOYSA-N 480.609 2.897 0 40 JFAB CS(=O)(=O)c1ccc(NC(=O)C2CCN(c3nccn4nc5c(c34)CCCC5)CC2)cc1 1888994970 MOBOAAJQTLDMKF-UHFFFAOYSA-N 453.568 2.867 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3OC)c(=O)n2[C@@H]1c1cccs1 631559 LOKPCCBBUUFWEO-ZMUHTPIZSA-N 470.572 2.877 0 40 JFAB O=C(Nc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2s1)c1cncc(Br)c1 950377 PGFFISVZXHLJRQ-UHFFFAOYSA-N 483.369 2.727 0 40 JFAB COc1cccc(CNC(=O)[C@@H](C)N2C(=O)N3CCc4c([nH]c5ccc(OC)cc45)[C@]3(C)C2=O)c1 2133334 HREOLPRMWYAWMI-PVPMGCCUSA-N 476.533 2.926 0 40 JFAB biogenic CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)Oc1ccc2c3c(c(=O)oc2c1)CCC3 3397233 ZTRRSWHPCBSSJF-NRFANRHFSA-N 453.516 2.964 0 40 JFAB CCOC(=O)c1c(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)sc(C(C)=O)c1C 3672328 PTBUZXPLOKMVIB-UHFFFAOYSA-N 480.564 2.709 0 40 JFAB CCOC(=O)CSc1nnc(CNC(=O)c2cc(OCC)c(OCC)c(OCC)c2)n1C 4034882 WNXUPYRBPYUWNP-UHFFFAOYSA-N 466.560 2.596 0 40 JFAB O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1C[C@@H]1CCCO1)N1CCc2ccccc21)OCO3 6446895 XPTRXFOUBVFDIP-SBUREZEXSA-N 472.505 2.574 0 40 JFAB O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1 8618154 MLSKRIBBXHNCJR-VXKWHMMOSA-N 460.486 2.538 0 40 JFAB Cc1ccc2oc(C(=O)N3CCN(S(=O)(=O)c4ccc(Cl)s4)CC3)cc(=O)c2c1 8718397 NVPAPBNCLXPMEJ-UHFFFAOYSA-N 452.941 2.963 0 40 JFAB CC(C)Cn1cnc2c1c(=O)n(CC(=O)NC1CCCCCC1)c(=O)n2Cc1ccccc1 8720018 IDEDYGAEDMBIDU-UHFFFAOYSA-N 451.571 2.903 0 40 JFAB C[C@@H](Sc1ncc(-c2ccc(Br)cc2)[nH]1)C(=O)N(C)[C@H]1CCS(=O)(=O)C1 8720230 PWPKOFBXHVZUEQ-RISCZKNCSA-N 458.403 2.965 0 40 JFAB C[C@@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 8755491 VXTBOKNSSSTTQL-SIKLNZKXSA-N 485.606 2.516 0 40 JFAB CN1C(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)cc2C1=O 9368480 SIESIMHNZXCVAT-UHFFFAOYSA-N 475.526 2.912 0 40 JFAB COc1cccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N(C)C[C@@H]4CCCO4)cc3)o2)c1 9599619 FYTJZMYSPXMLMD-SFHVURJKSA-N 472.523 2.797 0 40 JFAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)Nc1c(Cl)cccc1Cl 9633378 KLGQPQFPORQRFB-UHFFFAOYSA-N 473.334 2.810 0 40 JFAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O)NC(=O)NCc1ccco1 9670449 JTAKCRRHEYXESG-UHFFFAOYSA-N 481.848 2.916 0 40 JFAB CC(=O)Nc1ccc(C(=O)[C@H](C)OC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)cc1 12509380 RJKKIYBVWAFFGX-INIZCTEOSA-N 487.578 2.924 0 40 JFAB O=C(COC(=O)c1cc(=O)c2ccccc2o1)Nc1cc2[nH]c(=O)[nH]c2cc1Br 13109189 BAMWBDNULGGSAR-UHFFFAOYSA-N 458.224 2.521 0 40 JFAB C[C@@H](NC(=O)CSc1nnc(N2CCOCC2)n1Cc1ccccc1)c1ccc2c(c1)OCO2 13128394 OCSWWEFPVOHBOW-QGZVFWFLSA-N 481.578 2.861 0 40 JFAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)Nc3c(C)n[nH]c3C)n2C)c1 13138766 BDADCRRDEIGUQY-UHFFFAOYSA-N 477.616 2.583 0 40 JFAB CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(OC)cc3OC)CC2)cc1 13149619 IAIXRGMKSKCAJQ-UHFFFAOYSA-N 476.551 2.920 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)ccc3OC)c(=O)n2[C@@H]1c1ccc(OC)cc1 13602942 FAYGXGQBBXMQOU-XOYGFPHKSA-N 494.569 2.824 0 40 JFAB CCCN1C(=O)/C(=c2\sc3nc(-c4cc(OC)c(OC)c(OC)c4)nn3c2=O)c2ccccc21 13748371 YOLWEBQWMGYBFF-ZZEZOPTASA-N 478.530 2.518 0 40 JFAB C[C@H](C(=O)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)n1c(=O)oc2ccccc21 14109573 VQFYLXLSWRPOBV-CQSZACIVSA-N 483.468 2.707 0 40 JFAB CC(C)CCN(C(=O)C[C@@H]1OC(=O)c2ccccc21)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 14578854 CQPVIUCZHGXEAW-FQEVSTJZSA-N 476.533 2.848 0 40 JFAB CC(=O)Nc1ccc(NC(=O)CSc2nnc([C@H](C)N3C(=O)COc4ccccc43)n2C)cc1 15019027 WFOFEPXDAAUDNX-AWEZNQCLSA-N 480.550 2.991 0 40 JFAB O=C(CN1C(=O)c2ccccc2C1=O)OCc1cc(=O)n2nc(C3CCCCC3)sc2n1 15734164 RNGXRPPBJMDOSB-UHFFFAOYSA-N 452.492 2.538 0 40 JFAB Cc1ccc2c(c1)[C@]1(N[C@H](Cc3ccc(O)cc3)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2 15959435 HUFTWKFMYFEESC-GBXYDCMPSA-N 481.552 2.906 0 40 JFAB biogenic CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CCc1nc(-c2ccc(OC)c(OC)c2)no1 16059286 PSULDDQGKUEARD-UHFFFAOYSA-N 463.494 2.972 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3c(C)nc4ccccc4c3C)CC2)cc1OC 18130048 PTVOFGYFWIIGMU-UHFFFAOYSA-N 483.590 2.944 0 40 JFAB Cc1cc(=O)c(C(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)nn1-c1ccccc1 18160467 CCTGNGIYFPHRNZ-UHFFFAOYSA-N 466.563 2.646 0 40 JFAB O=C(c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)N1CCN(C/C=C/c2ccccc2)CC1 20062024 SGQRIMJMEVXRMS-QPJJXVBHSA-N 490.025 2.832 0 40 JFAB COc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC 20443537 SJOBDBFQFJTUIT-JOCHJYFZSA-N 480.517 2.696 0 40 JFAB Cn1ncc2c(=O)n(CC(=O)N(C/C=C/c3ccccc3)c3ccc4c(c3)OCCO4)cnc21 21440336 KYTYHAWFJDEKAS-VMPITWQZSA-N 457.490 2.648 0 40 JFAB CCN(c1cc(OC)c(OC)cc1C(=O)N[C@@H](C)c1ccc(OC)c(OC)c1)S(C)(=O)=O 22252371 ZLENKUAUNAUUPG-AWEZNQCLSA-N 466.556 2.998 0 40 JFAB C[C@@H](NC(=O)CN1CCN(C/C=C/c2ccccc2)CC1)[C@@H](c1ccccc1)N1CCOCC1 22784559 FNWCZSIBDHNNNA-DBCMVVKLSA-N 462.638 2.896 0 40 JFAB O=C(c1csc(COc2ccc(F)cc2)n1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 22991198 BYXQJZNVOMUVDA-UHFFFAOYSA-N 485.566 2.889 0 40 JFAB COC(=O)c1ccccc1-n1ncc(NC2CCN(C(=O)c3ccoc3)CC2)c(Cl)c1=O 24207290 YRZZTZIIIZXJJG-UHFFFAOYSA-N 456.886 2.982 0 40 JFAB Cc1ccc(C)c(N2C(=O)C[C@H](N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)C2=O)c1 25460747 MJYGDFWQDUYQNN-FQEVSTJZSA-N 461.971 2.595 0 40 JFAB COc1ccccc1N(CC(=O)NCc1ccc2c(c1)OCO2)S(=O)(=O)c1cccs1 32957791 YEQRFVLHAJIYFU-UHFFFAOYSA-N 460.533 2.997 0 40 JFAB Cc1cc(NC(=O)COc2ccc([C@H]3CC(=O)N=C4NC=NN43)cc2)ccc1Br 38282542 MASSBPQIUHQYGA-QGZVFWFLSA-N 456.300 2.951 0 40 JFAB CCN(CC)[C@@H](CNC(=O)c1cc(S(N)(=O)=O)c(Br)s1)c1cccc(OC)c1 65622589 AIDVFTQHZCKTRP-AWEZNQCLSA-N 490.445 2.980 0 40 JFAB O=C(Cn1c(=O)n(CCc2cccs2)c(=O)c2sccc21)NCc1ccc2c(c1)OCO2 67218699 CFEVPQHQWMBNDK-UHFFFAOYSA-N 469.544 2.574 0 40 JFAB Cc1cccc(N2CCN(CCCCNC(=O)[C@@H]3CCCN3S(=O)(=O)c3cccs3)CC2)c1 68821353 JMKLGMXMYXMIFA-QFIPXVFZSA-N 490.695 2.928 0 40 JFAB COc1ccccc1NC(=O)Cn1c(=O)ncc2cc(S(=O)(=O)N3CCCC[C@@H]3C)ccc21 71772561 OWEOVCHUKJAYEY-INIZCTEOSA-N 470.551 2.607 0 40 JFAB COc1cccc(CC(=O)N2CCN(C(=O)c3nnn4c3CO[C@H](c3ccc(Cl)cc3)C4)CC2)c1 97943524 OXJXLOCQBQQQEZ-QFIPXVFZSA-N 495.967 2.739 0 40 JFAB COc1ccc([C@H]2Cn3nnc(C(=O)N4CCC(C(=O)NCCc5ccccc5)CC4)c3CO2)cc1 97943676 CBNXHGUALQYRJD-XMMPIXPASA-N 489.576 2.769 0 40 JFAB O=c1cccc2n1C[C@@H]1C[C@@H]2CN(c2nc(NCCC3=CCCCC3)nc(N3CCOCC3)n2)C1 100145094 CWWVSVABIHIOJU-NHCUHLMSSA-N 477.613 2.796 0 40 JFAB Cc1ccccc1C(=O)/C=c1/s/c(=C\c2ccc(F)cc2)c(=O)n1CC(=O)NCC(C)C 105499080 SJXLGLYBKBRJCJ-XWBDCVLISA-N 452.551 2.622 0 40 JFAB CC(C)OCCCNC(=O)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1 216408302 RBAVETNWHYTWLP-UHFFFAOYSA-N 461.422 2.922 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 223029226 LRVYGNBVZWUBBM-IBGZPJMESA-N 466.003 2.968 0 40 JFAB CNC(=O)c1cccc([C@H]2CN(C(=O)C3(Cc4cccc(F)c4)CCN(C)CC3)CCN2C)c1 257311008 UHNVFIQYQMJVKP-XMMPIXPASA-N 466.601 2.955 0 40 JFAB CCCN1C(=O)CO[C@@H](C(=O)NS(=O)(=O)c2ccc(Br)cc2)[C@H]1c1ccccc1 257340571 ZGSONLDOCDNIGR-RTBURBONSA-N 481.368 2.633 0 40 JFAB O=C(NC1CCCC1)C1=NO[C@]2(C1)CN(c1ncc(F)cn1)CC[C@@H]2NCc1ccccc1 306133724 MTVCURWSBRMNDX-XUZZJYLKSA-N 452.534 2.558 0 40 JFAB CCOC(=O)C1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3OC)C2)CC1 408590620 KARLQYNFFOPIJO-INIZCTEOSA-N 472.991 2.551 0 40 JFAB CCOC(=O)COc1c(Cl)cc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc1OC 409064090 BOYSZSFEZDJFEI-WWNSAXIVSA-N 457.888 2.888 0 40 JFAB COCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1 409263277 LZIBNZMGPLHMIU-UHFFFAOYSA-N 497.573 2.905 0 40 JFAB CNS(=O)(=O)Cc1ccc(CNC(=O)NCc2cn(-c3ccccc3)nc2-c2ccncc2)cc1 622466210 HVYAPQYSKAIAEK-UHFFFAOYSA-N 490.589 2.983 0 40 JFAB CC1=C2CC(=O)OC(C)(C)C2=CC[C@]2(C)[C@@H]1C[C@](C)(C(=O)O)[C@]13COC(=O)[C@]21C(=O)[C@H](C)O3 1772591028 BSWBZDBSSOBIMI-OPYAXQKJSA-N 458.507 2.745 0 40 JFAB O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(c2cccc(Cl)c2)CC1 664750 CKCVGFYKGABQRX-UHFFFAOYSA-N 463.987 2.852 0 40 JFAB COc1ccc(CN(CC(=O)NC2CCCCC2)C(=O)Cn2nnc(-c3ccc(F)cc3)n2)cc1 903639 WKVRETZOWGGDDS-UHFFFAOYSA-N 480.544 2.966 0 40 JFAB O=C1CN(C(=O)CSc2nc3ccccc3c(=O)n2C[C@H]2CCCO2)c2ccccc2N1 2644329 KBPQTPBLKQMFMZ-OAHLLOKOSA-N 450.520 2.653 0 40 JFAB Cc1ccc(C)c(C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnc(C)s4)CS[C@@H]23)c1 2803197 PDEMRCOYISWIBS-KDOFPFPSSA-N 476.605 2.608 0 40 JFAB O=C(COC(=O)CNC(=O)c1ccc(Br)o1)Nc1ncc(Cl)cc1Cl 3283664 RTWUJRSXHIZLCV-UHFFFAOYSA-N 451.060 2.656 0 40 JFAB Cc1nnc(SCC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1-c1ccccc1 3418480 QLXFIKWDYCGEIO-UHFFFAOYSA-N 458.565 2.572 0 40 JFAB CC(C)C[C@@H](C(=O)NC[C@@H]1CCCO1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 8789582 XICLZARINLFOAF-BLRRAGTOSA-N 452.555 2.913 0 40 JFAB biogenic CCOc1ccccc1-n1nnnc1SCC(=O)NC1CCN(Cc2ccccc2)CC1 8901845 PBAHQXSFNNPGNA-UHFFFAOYSA-N 452.584 2.934 0 40 JFAB CC1(C)Cc2c(c(-c3ccco3)nc3sc4c(=O)n(CC(=O)N5CCOCC5)cnc4c23)CO1 8991054 DXDMQMJFPXSEAU-UHFFFAOYSA-N 480.546 2.976 0 40 JFAB COc1ccc([C@H](CNC(=O)[C@@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)N2CCCC2)cc1 9498195 IBYZOSDPELKETG-VXKWHMMOSA-N 482.606 2.562 0 40 JFAB CN(C)S(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)NCc2ccc(N3CCCC3=O)cc2)c1 9512274 YCAMKGKXABHZBJ-UHFFFAOYSA-N 484.622 2.984 0 40 JFAB O=C(CCc1c[nH]c2ccccc12)OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 9612534 JBFMXZNDYGXMTG-UHFFFAOYSA-N 489.981 2.830 0 40 JFAB CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CCC(=O)c2cccs2)c1 9662701 XKHGUZFMGRUHDA-UHFFFAOYSA-N 458.945 2.797 0 40 JFAB CCOc1ccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]32)cc1 9674798 HUDMPFOSWPBKHA-MSOLQXFVSA-N 472.299 2.780 0 40 JFAB COc1ccc(C)cc1S(=O)(=O)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccc(C)cc1 9708487 UOXCVHISFNAGBB-UHFFFAOYSA-N 480.608 2.514 0 40 JFAB CC(=O)Nc1cccc(NC(=O)c2cn(C)c3c(=O)n(-c4ccc(Cl)cc4)c(=O)[nH]c23)c1 9820209 WFMYICSPTIJAFF-UHFFFAOYSA-N 451.870 2.882 0 40 JFAB CCOc1ccc(-n2nnc3c(N4CCN(C(=O)c5cccc(OC)c5)CC4)ncnc32)cc1 9851305 LYDFBZYJJYUEFE-UHFFFAOYSA-N 459.510 2.580 0 40 JFAB CCOc1ccc(-n2nnc3c(N4CCN(C(=O)c5ccc(F)c(F)c5)CC4)ncnc32)cc1 9851385 FVOLATDRFGDFJJ-UHFFFAOYSA-N 465.464 2.850 0 40 JFAB Cc1cc(CNC(=O)[C@H](NS(=O)(=O)c2ccc3c(c2)OCCCO3)C(C)C)ccc1F 11006986 SCZHOWQDLRHTCB-OAQYLSRUSA-N 450.532 2.915 0 40 JFAB Cn1c(=O)c2c(SCC(=O)Nc3ccccc3F)nc(-c3ccc(F)cc3)nc2n(C)c1=O 11758185 BMWOUETZPLTZIT-UHFFFAOYSA-N 469.473 2.703 0 40 JFAB CCN(C(=O)[C@@H](C)Sc1nc(N)c2c3c(sc2n1)CCCC3)[C@@H]1CCS(=O)(=O)C1 12743522 BUTZCWNBMRJQJG-VXGBXAGGSA-N 454.643 2.669 0 40 JFAB O=C(NC1CC1)[C@H](c1ccccc1)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 12999509 ZOPLSLHRFQAUCU-FQEVSTJZSA-N 478.412 2.775 0 40 JFAB O=C(COC(=O)CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)/N=c1\sccn1Cc1ccccc1Cl 13095310 GLTOSTQYDYFLMI-BGXTXGJFSA-N 489.981 2.787 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@H](C)Oc1ccc(Cl)cc1 13141695 NHGHHDFRCYNRMW-AWEZNQCLSA-N 454.932 2.776 0 40 JFAB CC(C)[C@@H](C(=O)NC(C)(C)C)N(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccccc1 13502765 WENZCSCXFQITIQ-FQEVSTJZSA-N 465.641 2.995 0 40 JFAB COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(F)cc3)cc2)ncn1 13645856 CHORZCGVDMHSQL-UHFFFAOYSA-N 461.500 2.552 0 40 JFAB CC[C@@H](C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714572 SPVRMIXUQYCOLN-FQEVSTJZSA-N 494.013 2.958 0 40 JFAB COc1ccc(CCNC(=O)Cn2nc(C)c3cnn(-c4ccc(C)cc4C)c3c2=O)cc1OC 13971015 JAHUJGVXFOZSDZ-UHFFFAOYSA-N 475.549 2.884 0 40 JFAB O=C(c1nn(-c2ccc(F)cc2)c2c1CCC2)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 14043891 CADFIQUNYCQOHA-UHFFFAOYSA-N 468.554 2.788 0 40 JFAB C[C@@]1(CCc2ccccc2)NC(=O)N(CC(=O)N2CCN(Cc3nc4ccccc4s3)CC2)C1=O 14118201 ZZRVGWUCRSNAMM-SANMLTNESA-N 491.617 2.884 0 40 JFAB CC(=O)c1cccc(NC(=O)CSc2nnc(CN(c3ccccc3)S(C)(=O)=O)n2C)c1 15019736 LYBCFMULRFVDKN-UHFFFAOYSA-N 473.580 2.715 0 40 JFAB Cc1cc(Cl)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]2[C@@H]2CCCN21 15958666 MDTOGXSDUDCCGZ-KHTISZTLSA-N 479.920 2.851 0 40 JFAB biogenic CC(C)CN(C(=O)CN(C)C(=O)/C=C/c1ccccc1Cl)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 16013895 XIMMWWJZUGOFGD-ZHACJKMWSA-N 490.004 2.589 0 40 JFAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccc3nc(N4CCOCC4)sc3c2)n(C)c1 16233897 KOQOSTCOKHVUFQ-UHFFFAOYSA-N 477.612 2.754 0 40 JFAB CN(C)S(=O)(=O)c1ccc2nc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)sc2c1 16913876 UXOPETCNRLAOJO-UHFFFAOYSA-N 494.620 2.583 0 40 JFAB COc1ccc(S(=O)(=O)NC[C@@H](c2cccnc2)S(=O)(=O)c2cccs2)c(C)c1 19797322 UFEINGZJMZCDSA-SFHVURJKSA-N 452.579 2.954 0 40 JFAB CCOC(=O)C1=C(CS(=O)(=O)c2ccc(C)cc2)NC(=O)N[C@@H]1c1ccc(OC)cc1OC 20328406 OGDNDJTWXLSBBM-OAQYLSRUSA-N 474.535 2.657 0 40 JFAB CC(C)(C)NC(=O)CN1CCN(CC(=O)N2c3ccccc3OC[C@H]2c2ccccc2)CC1 22239899 ZRBMQFUKTDHZJD-QFIPXVFZSA-N 450.583 2.686 0 40 JFAB COc1cccc([C@@H](CNC(=O)CCNS(=O)(=O)c2cc(C)ccc2C)N2CCCC2)c1 22619035 SAXPPUMMIAOSCG-JOCHJYFZSA-N 459.612 2.934 0 40 JFAB Cc1cc(O)c([C@H](c2cccc(Cl)c2)N2CCN(CCO)CC2)c(=O)n1Cc1ccccn1 22697954 RESZUOUTOLCDJA-DEOSSOPVSA-N 468.985 2.658 0 40 JFAB COc1ccc2sc(N(CCN3CCOCC3)C(=O)c3ccc(S(C)(=O)=O)cc3)nc2c1 22998378 FAUNFPNRPCHIOX-UHFFFAOYSA-N 475.592 2.687 0 40 JFAB CCOC(=O)c1cc(OS(=O)(=O)c2cc(S(C)(=O)=O)ccc2Cl)cc(C(=O)OCC)c1 23148414 VOEHIALOTUWSPX-UHFFFAOYSA-N 490.939 2.865 0 40 JFAB C[C@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)N1CCN(c3ccc(C(F)(F)F)cn3)CC1)C2=O 23717589 LNFKOULZIPIMLS-OYHNWAKOSA-N 481.519 2.886 0 40 JFAB O=C(Cn1ncc2ccccc2c1=O)Nc1cccc(S(=O)(=O)N2CCc3sccc3C2)c1 25757122 IQLDTRXLXGTDLT-UHFFFAOYSA-N 480.571 2.844 0 40 JFAB O=C(O)CCC(=O)Nc1ccc2[nH]cc([C@@H](C(=O)O)N3CCN(c4ccccc4)CC3)c2c1 31818478 MMVHJRJOMUQTCU-QHCPKHFHSA-N 450.495 2.919 0 40 JFAB Cc1c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)c(=O)n(-c2ccccc2)n1C 32632906 CLAVRCZQCGVPTH-SFHVURJKSA-N 454.552 2.524 0 40 JFAB Cc1nc2c(C(N)=O)ncn2c(C)c1CCC(=O)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1 32863703 UGHARUIGXAPRHH-UHFFFAOYSA-N 488.514 2.741 0 40 JFAB COc1cc2nc(CSCC(=O)NC[C@@H]3CCCN4CCCC[C@@H]34)[nH]c(=O)c2cc1OC 43746982 LCVVTZARYONMQS-YJBOKZPZSA-N 460.600 2.554 0 40 JFAB biogenic CCOC(=O)c1ccc(N2CCN(C(=O)NCc3ccnc(N4CCCCC4)c3)CC2)nc1 58434403 GTQWOWGCRNTBRR-UHFFFAOYSA-N 452.559 2.675 0 40 JFAB Cc1cc(C)n(CC(=O)N2CCN(c3ccccc3F)CC2)c(=O)c1S(=O)(=O)c1ccccc1 67255254 LPSHDCCRLBMUAX-UHFFFAOYSA-N 483.565 2.786 0 40 JFAB C[C@@H]1CCCCN1S(=O)(=O)c1ccc2c(cnc(=O)n2CC(=O)N(C)C2CCCCC2)c1 71772639 YYFCVMWKTRDHNE-QGZVFWFLSA-N 460.600 2.751 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 223076092 PKXUEADMFZSFKR-HXUWFJFHSA-N 466.003 2.968 0 40 JFAB COC(=O)c1ccccc1-n1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1CCN1CCOCC1 223165215 ITUGTMKNLXJXJG-DNQXCXABSA-N 491.617 2.964 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 224040247 DDBNAJFSFKDMAI-KRWDZBQOSA-N 451.523 2.625 0 40 JFAB CC[C@@H](Oc1cc(C)cc(C)c1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 224492571 UZWZFGHCQVTZIB-HSZRJFAPSA-N 476.595 2.677 0 40 JFAB Cc1c(Cl)cccc1N(CC(=O)NCc1ccc(CN2CCOCC2)cc1)S(C)(=O)=O 224549588 SBQIAVJUKXTMTD-UHFFFAOYSA-N 466.003 2.563 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1 225533391 BPXPJUFIETYOSV-QGZVFWFLSA-N 497.614 2.896 0 40 JFAB Cc1cc(=O)[nH]c(-c2cccc(NC(=O)COc3ccc(S(=O)(=O)NC4CCCC4)cc3)c2)n1 226086404 OJMZUJQCIJYOGL-UHFFFAOYSA-N 482.562 2.984 0 40 JFAB CN(C)C(=O)[C@@]1(c2ccccn2)CCCN(C(=O)C2(C)CCN(C(=O)C3CCCC3)CC2)C1 257223163 DWELYVWMUSILGB-SANMLTNESA-N 454.615 2.849 0 40 JFAB CCc1noc(CCC(=O)N2CC[C@H](Oc3ccc(Cl)cc3)[C@@H](CC(=O)N3CCOCC3)C2)n1 257313287 URRNUJVOGPEYFI-PXNSSMCTSA-N 490.988 2.763 0 40 JFAB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3cc(OC)c(O)c(OC)c3)c2=O)=N1 409039909 XOLQXOAONYCFAB-CNSVBDKNSA-N 480.542 2.521 0 40 JFAB O=C(O)COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)cc1 409206700 VVTNSWQQBJGEFD-GIJQJNRQSA-N 470.459 2.596 0 40 JFAB Cc1cc(NC(=O)CN2CCN(C(=O)c3cccc(NC(=O)c4ccc5nc[nH]c5c4)c3)CC2)no1 516761190 MIAJOHTTYOLRMA-UHFFFAOYSA-N 487.520 2.508 0 40 JFAB O=C(N[C@H](c1ccccc1)c1nn[nH]n1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 618488630 YXALKMHNBQYFFA-JOCHJYFZSA-N 476.562 2.659 0 40 JFAB CC(=O)N1CCCC[C@@]2(CCCN2Cc2cn(C)cn2)CN(C)C(=O)c2cccc(c2)OCC1 2037988629 BGJSVTWXFMCDIW-AREMUKBSSA-N 467.614 2.938 0 40 JFAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O)NCc1ccc2c(c1)OCO2 3367099 IQDHZEWGGDVNIQ-UHFFFAOYSA-N 486.480 2.727 0 40 JFAB CCOC(=O)[C@](NC(C)=O)(Nc1ccc([C@@](O)(C(=O)OCC)C(F)(F)F)cc1C)C(F)(F)F 4047835 MMPFIHNQKYQBSV-SJORKVTESA-N 488.381 2.678 0 40 JFAB CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC[C@H]2CCCO2)c2ccco2)cc1 6822087 RLHZYLJDAVOZOG-UZLBHIALSA-N 497.577 2.663 0 40 JFAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(N)=O)cc2)Cc2ccccc2)cc1C 8816556 RGEOQVIVZWLRCF-UHFFFAOYSA-N 467.547 2.932 0 40 JFAB C[C@]1(c2ccccc2)NC(=O)N(NC(=O)COC(=O)c2ccc3[nH]c4c(c3c2)CCCC4)C1=O 8877800 VYHRYRJVKLNMEO-RUZDIDTESA-N 460.490 2.702 0 40 JFAB CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)nnc1-c1ccncc1 9126023 HPCRDCDHWIEUPJ-UHFFFAOYSA-N 472.596 2.875 0 40 JFAB CCOC(=O)c1cc(NC(=O)COC(=O)C[C@@H](NC(C)=O)c2ccccc2)cc(C(=O)OCC)c1 9441208 LSUZMLKTUCIPFD-OAQYLSRUSA-N 484.505 2.789 0 40 JFAB Cc1ccc(NS(=O)(=O)c2ccc(C(=O)NN3C(=O)NC4(CCC(C)CC4)C3=O)cc2)cc1 9468207 JJSCZGHMQQUDEF-UHFFFAOYSA-N 470.551 2.941 0 40 JFAB C[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)N2CCS[C@@H]2c2ccccc2F)C1=O 9605095 KMMNKKZVDYUDKI-NFBKMPQASA-N 471.510 2.638 0 40 JFAB CCCCNC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccc(N3CCCC3=O)cc2)cc1 9631146 WOFZINJYENIFLR-UHFFFAOYSA-N 458.540 2.854 0 40 JFAB C[C@H](NC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1C(N)=O)c1cccc2ccccc12 9664025 KSFRXYMPEYDPSU-KRWDZBQOSA-N 481.574 2.979 0 40 JFAB Cc1ccc(S(=O)(=O)NCc2ccco2)cc1C(=O)OCC(=O)NC(=O)N[C@H]1CCCC[C@H]1C 9704118 NQMWCOVOZJWHPD-UZLBHIALSA-N 491.566 2.628 0 40 JFAB CS(=O)(=O)c1cccc(-c2nnc(NC(=O)CCS(=O)(=O)c3ccc(Cl)cc3)o2)c1 9707651 MQTZIEGGSIRJPP-UHFFFAOYSA-N 469.928 2.596 0 40 JFAB COc1ccc(Br)cc1Cn1nnc(C(=O)NCc2ccc(OC)c(OC)c2)c1N 9749221 DCGCGPPXYWHCQR-UHFFFAOYSA-N 476.331 2.627 0 40 JFAB CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OCC(=O)Nc1cc(OC)ccc1OC 9761812 ICLGKUFZXWIKDD-UHFFFAOYSA-N 471.441 2.583 0 40 JFAB CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OCC(=O)Nc1cc(C)ccc1OC 9761902 UHCQELUKRQRZQU-UHFFFAOYSA-N 455.442 2.883 0 40 JFAB NC(=O)c1ccc(N2CCCC2)c(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c1 9903665 JUUXIXLZRALVAJ-UHFFFAOYSA-N 456.568 2.813 0 40 JFAB CCOC(=O)C1=C(CS(=O)(=O)c2ccc(Cl)cc2)NC(=O)N[C@@H]1c1ccc(O)c(OC)c1 9969361 MHKCZDRNRVVCHT-LJQANCHMSA-N 480.926 2.699 0 40 JFAB CCc1ccc([C@H](CNS(=O)(=O)c2ccc(N3C(=O)C(C)(C)CS3(=O)=O)cc2)N(C)C)cc1 11997999 KBMQFGIITZIIGF-NRFANRHFSA-N 493.651 2.533 0 40 JFAB COc1ccc(NS(=O)(=O)c2ccc(/C=C/C(=O)N3CCN(C(=O)C4CC4)CC3)cc2)cc1 12584106 IOOWXOKYMNBURL-YIXHJXPBSA-N 469.563 2.590 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)cc1 12776290 PKFWFTCOXNKGRV-UHFFFAOYSA-N 464.551 2.725 0 40 JFAB O=C1CC2(CCCC2)C(=O)N1CN1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 12990339 HEEUGXLGJHVOBK-UHFFFAOYSA-N 460.383 2.577 0 40 JFAB O=C([C@H](c1ccccc1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1)N1CCOCC1 13127891 CEFVGWUWJQISNL-DEOSSOPVSA-N 493.995 2.608 0 40 JFAB COCCNC(=O)[C@@H](c1ccc(C)o1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCO2 13508444 LQJXWVVGUNZQSX-XMMPIXPASA-N 491.504 2.599 0 40 JFAB COCCNC(=O)[C@@H](c1ccc(OC)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1 13509197 FMABOUITZGXBAU-RUZDIDTESA-N 473.533 2.977 0 40 JFAB COCCNC(=O)[C@@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1cccc(F)c1 13509246 NQEJLQFZQJFWOG-HSZRJFAPSA-N 462.485 2.503 0 40 JFAB CCc1nnc(NC(=O)[C@H](C)Sc2nnc(CCNC(=O)c3ccc(Cl)cc3)n2C)s1 13956203 RCDGVMYDHWPLLR-NSHDSACASA-N 480.019 2.974 0 40 JFAB NC(=O)COc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2cccc(Cl)c2)C1=O 15230774 SOMXDZZHMGBVRO-VGOFMYFVSA-N 478.686 2.633 0 40 JFAB COc1ccccc1[C@H]1C(C(N)=O)=C(C)Nc2nc(-c3cc(OC)c(OC)c(OC)c3)nn21 17243419 DWKFAEPQHWDZAI-IBGZPJMESA-N 451.483 2.754 0 40 JFAB O=C(COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)Nc1cccc2nsnc12 19077138 MGTAUCGBNVKQBA-UHFFFAOYSA-N 472.504 2.558 0 40 JFAB O=C(OCCN1CCN(C(=O)c2cc3ccccc3oc2=O)CC1)c1cc2ccccc2oc1=O 19881736 MZHMPUBUNRMYAN-UHFFFAOYSA-N 474.469 2.514 0 40 JFAB COc1ccc([C@@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cc1OC 20017876 XUTKHVMSXYFTDL-MRXNPFEDSA-N 492.594 2.999 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)CC2)cc1C 21330361 QLVSKQCIVRXXCP-UHFFFAOYSA-N 499.633 2.777 0 40 JFAB C[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)Nc1ccc(N2CCOCC2)nc1 22189649 ATQPOESWNAICCZ-LBPRGKRZSA-N 492.907 2.896 0 40 JFAB CCn1c(CCC(=O)Nc2cc3c(cc2C(C)=O)OCO3)nc2cc(S(=O)(=O)N(C)C)ccc21 22372020 BQYIAWLBLKYABQ-UHFFFAOYSA-N 486.550 2.809 0 40 JFAB C[C@@H](NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)c1ccc(F)cc1 22537504 GVYXPOHUKDYNCY-CQSZACIVSA-N 456.923 2.756 0 40 JFAB O=C(CN1CCN(CC(=O)N2CCc3ccccc32)CC1)Nc1ccc(OC(F)(F)F)cc1 22806592 CNWXZIBQKWDKDO-UHFFFAOYSA-N 462.472 2.731 0 40 JFAB CC(C)(CNC(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1)N1CCOCC1 23057047 WBHATRRYGCXOSS-UHFFFAOYSA-N 455.584 2.906 0 40 JFAB Cc1cc(NC(=O)CSc2ccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)cn2)no1 23329502 OJEOXPXYOWAUSS-UHFFFAOYSA-N 487.607 2.615 0 40 JFAB O=C(CCCC[C@@H]1[C@@H]2NC(=O)N[C@@H]2CS1(=O)=O)Nc1ccc(Br)c(C(F)(F)F)c1 32854912 PDUBPLWHUAFYKU-UMVBOHGHSA-N 498.321 2.814 0 40 JFAB COc1ccccc1CC(=O)O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 32956376 GAUJGZJMRPGGAL-KRWDZBQOSA-N 460.552 2.983 0 40 JFAB COc1ccc(CCNC(=O)Cn2c(O)nc3c(-c4ccccc4F)c[nH]c3c2=O)cc1OC 33038085 NEVWKLFTQJTTDS-UHFFFAOYSA-N 466.469 2.612 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1 33144993 MSHWEGUTFPYHRM-QCHPHUCNSA-N 494.569 2.911 0 40 JFAB Cc1ccc2c(c1)[C@H]1CN(C)CC[C@@H]1N2C(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1 33734558 XWCIQMFTPBSYFN-FRSOLWMCSA-N 481.618 2.864 0 40 JFAB COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cn(CC(N)=O)c4ccccc34)C2=O)cc1 33881672 PUCPUTMRAJZWIC-GRSHGNNSSA-N 464.503 2.810 0 40 JFAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Br)cc(OC)c3OCC#N)C2=O)o1 35201234 SYMTUJINNKRNOQ-ZSOIEALJSA-N 490.266 2.833 0 40 JFAB CC[C@@H](C)N1C(=O)[C@@H]2[C@@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O 35375166 QSTHZYIDJKOOMJ-YRVIIDLLSA-N 498.377 2.916 0 40 JFAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CN2CCN(C(C)=O)CC2)cc1OC 36316714 SEXBHHPKUZKFSU-IBGZPJMESA-N 456.568 2.607 0 40 JFAB CCN(CC)[C@@H](CNC(=O)CN1C(=O)N[C@](C)(c2ccc(C)cc2)C1=O)c1cccc(OC)c1 36751139 QGJVULGUTQDODL-BKMJKUGQSA-N 466.582 2.970 0 40 JFAB COc1ccnc(N2CCN(CC(=O)Nc3ccccc3C(=O)Nc3ccc(F)cc3)CC2)n1 40158299 XHJMOWDEONPTSN-UHFFFAOYSA-N 464.501 2.637 0 40 JFAB NS(=O)(=O)Nc1cccc(NS(=O)(=O)c2cc(Br)ccc2Br)c1 71818113 OXGRMLDZABUFHL-UHFFFAOYSA-N 485.179 2.628 0 40 JFAB O=C(Cc1ccc(Cl)cc1)N1CCN(C(=O)c2nnn3c2CO[C@@H](c2ccccc2)C3)CC1 97139278 FTVUYJZWPGAVDF-OAQYLSRUSA-N 465.941 2.730 0 40 JFAB O=C(O)CCCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@H]1[C@@H]3Sc2[nH]c(=O)sc2C12CCCCC2 101262093 MVYUPMVLFWOTID-JBLUKENLSA-N 462.593 2.845 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 223233010 WCBMFYLIOWZHOR-LJQANCHMSA-N 469.966 2.653 0 40 JFAB CCOC(=O)c1ccc(NC(=O)CCc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)c(C)c1 223312393 OAYFEEBQWYUMDP-UHFFFAOYSA-N 490.578 2.773 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O 223518591 ZEYKNAIUMIXROR-INIZCTEOSA-N 496.427 2.769 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1 224006931 PPCZTLMQFCEHBU-CQSZACIVSA-N 489.566 2.789 0 40 JFAB CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCc3cccc(CN4CCCC4)c3)c2)CC1 224629116 ZCPWKNVTOHVCPX-UHFFFAOYSA-N 491.057 2.802 0 40 JFAB CC1CCN(c2cc(N3CCC(C)CC3)nc(NC(=S)NCCN3CCOCC3)n2)CC1 225903988 JILQDRKRQWUOIB-UHFFFAOYSA-N 461.680 2.568 0 40 JFAB CN(Cc1ccccc1)[C@H]1[C@H](NC(=O)c2nccn2C)C[C@@H](Oc2cccc(Cl)c2)[C@@H]1O 257301067 RWVZVQNHLWSLFG-CZYKHXBRSA-N 454.958 2.885 0 40 JFAB COc1ccc(N([C@H](C)C(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)cc1Cl 260930929 LGNFGSPDNBLFCX-UONOGXRCSA-N 489.015 2.784 0 40 JFAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(CCNC(=O)c3ccc(OC)cc3)n2C)cc1 408594864 CTLWVFWHPJHKDJ-UHFFFAOYSA-N 497.577 2.704 0 40 JFAB COc1ccccc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2Cl)C1 408664551 ZVASCWOVQQSIPF-LBPRGKRZSA-N 480.304 2.677 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1NC(=O)CC 408698055 NDHGFWUMLDIWOS-UHFFFAOYSA-N 475.567 2.669 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3cccc(C(=O)O)c3)c(=O)n2[C@H]1c1cccs1 408865244 CBPYLKXFAKRRMN-QMJOVRGKSA-N 469.544 2.579 0 40 JFAB O=C([C@H]1CN(Cc2cccc(OCCO)c2)CC12CCOCC2)N1CCCC(F)(F)CC1 585101889 HWFWFHJBLJFXDK-OAQYLSRUSA-N 452.542 2.934 0 40 JFAB CCCSc1nc2cc(C(=O)OC)ccc2c(=O)n1NC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1 1889257067 SIIJOLSXKPZBBH-SFHVURJKSA-N 494.573 2.804 0 40 JFAB CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)N[C@@H]1CCCC[C@@H]1C 686703 ZKLBJECNZTULTH-QFBILLFUSA-N 459.616 2.953 0 40 JFAB CCCn1c(O)c(C(=O)NNS(=O)(=O)c2ccc(Br)cc2)c(=O)c2ccccc21 729255 XUBXWUAIWQMCHU-UHFFFAOYSA-N 480.340 2.503 0 40 JFAB CCn1c(Cn2nnc(-c3ccccc3)n2)nnc1SCC(=O)Nc1ccc(C(C)=O)cc1 922124 RJIASHCKUJGXHD-UHFFFAOYSA-N 462.539 2.933 0 40 JFAB COC(=O)CSc1nnc(CNC(=O)c2ccc(OC)cc2OC)n1-c1ccc(F)cc1 2724063 PLOBCHSTQGEMOV-UHFFFAOYSA-N 460.487 2.619 0 40 JFAB CCCn1c(N)c(C(=O)CSc2nnc(-c3cccnc3)n2-c2ccc(C)cc2C)c(=O)[nH]c1=O 3345523 IRSQDEBMZDELDH-UHFFFAOYSA-N 491.577 2.763 0 40 JFAB Cc1ccc(-n2nnnc2S[C@H](C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)c(C)c1 3368123 IENFTSNWYLEPMJ-GFCCVEGCSA-N 464.473 2.932 0 40 JFAB COc1ccc(-c2nnn(C3CCN([C@H]4CC(=O)N(c5ccccc5Cl)C4=O)CC3)n2)cc1OC 8694557 JHBCYPXPFONMBK-IBGZPJMESA-N 496.955 2.980 0 40 JFAB O=C(CNC(=O)c1ccccc1)NCC(=O)OCC(=O)c1ccc(OCc2ccccc2)cc1 8721573 LSMMGZRFEZQWEK-UHFFFAOYSA-N 460.486 2.538 0 40 JFAB CCN(CC)C(=O)c1ccc(NC(=O)CN2C(=O)N[C@@](CC)(c3ccc(OC)cc3)C2=O)cc1 8755762 INTBTXJHOPFYMV-VWLOTQADSA-N 466.538 2.973 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)N3Cc4ccccc4C[C@@H]3C(N)=O)cc2)cc1 9217108 FQKXMFUQFKTBLE-XMMPIXPASA-N 493.585 2.638 0 40 JFAB CCOC(=O)N1CCN(C(=O)CSc2nc3c(c(=O)n2-c2ccc(Cl)cc2)SCC3)CC1 9416036 UVEFYTBLFVIRAF-UHFFFAOYSA-N 495.026 2.927 0 40 JFAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)Cn1nnc(-c2cccs2)n1 9461591 DUAFALSVVGMQLI-UHFFFAOYSA-N 458.544 2.674 0 40 JFAB O=c1cc(CSc2ccc(S(=O)(=O)N3CCCC3)cn2)nc2ccc(Br)cn12 9469102 WRBAZJVSDPQMPH-UHFFFAOYSA-N 481.397 2.929 0 40 JFAB C[C@@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N1C(=O)N[C@@]2(CCCc3sccc32)C1=O 9639217 SZWCPIPTQCONTC-NPMXOYFQSA-N 454.552 2.695 0 40 JFAB CN(C(=O)CSc1nnc(COc2ccccc2F)n1-c1ccccc1)[C@H]1CCS(=O)(=O)C1 9662926 KPKXLWTWDCEVEP-KRWDZBQOSA-N 490.582 2.723 0 40 JFAB CCN(CC)CCn1c2c(c(SCC(=O)Nc3cc(OC)ccc3OC)nc1=O)CCC2 9745476 DNDMKYZFUMMDLG-UHFFFAOYSA-N 460.600 2.822 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1)C(c1ccccc1)c1ccccc1 9875186 KEAFZKZEZTUTKM-NRFANRHFSA-N 484.599 2.923 0 40 JFAB COC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)Cc2cc(Cl)c3c(c2)OCCO3)cc1 10448098 WKNOXGNZNPAXTD-ZDUSSCGKSA-N 454.932 2.606 0 40 JFAB C[C@H](c1nc2ccccc2s1)N(C)C(=O)/C=C/C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 12732551 SHHKDRMSUZFGJZ-QFQMRYFISA-N 498.630 2.905 0 40 JFAB CC(C)[C@H](NC(=O)C1CCCCC1)C(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 12748729 UHEWOYVCITZUHN-FQEVSTJZSA-N 470.035 2.894 0 40 JFAB CCOC(=O)N1CCN(S(=O)(=O)c2cc(Br)ccc2Br)CC1 12791278 UOKFBNVLDUVPFR-UHFFFAOYSA-N 456.156 2.674 0 40 JFAB Cc1cccc2cc(CN(CCCN3CCOCC3)Cc3nnnn3Cc3ccccc3)c(=O)[nH]c12 12832890 HLALRZXZIFOCCB-UHFFFAOYSA-N 487.608 2.596 0 40 JFAB C[C@H](C(=O)NC1CCCCCC1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 12997674 NNRFOWTVSXBLMY-MRXNPFEDSA-N 472.449 2.983 0 40 JFAB CCOc1ccc([C@H](C(=O)NC2CCCC2)N(CCOC)C(=O)CNC(=O)c2ccco2)cc1 13507178 ZOEUXIYNDARBLL-HSZRJFAPSA-N 471.554 2.683 0 40 JFAB CCOc1ccc2c(c1)/C(=c1/sc3n(c1=O)CN(c1cccc(C(F)(F)F)c1)CN=3)C(=O)N2 13711836 BYGMVLRSOQAHQK-ZCXUNETKSA-N 474.464 2.533 0 40 JFAB C[C@H](Sc1nnc(-c2ccccc2F)n1N)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 14095900 AZYRDKVLPNXULK-AWEZNQCLSA-N 490.586 2.702 0 40 JFAB O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cc(C2CC2)nn1-c1ccccc1 14701311 OPWNCCIQDRMVOO-UHFFFAOYSA-N 466.563 2.701 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1 14801047 KUMLGXPGYJCWEJ-UHFFFAOYSA-N 481.615 2.565 0 40 JFAB CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cn(C)c4ccccc34)CC2)cc1 14896334 AMBJBZAWUKBTGT-UHFFFAOYSA-N 455.536 2.502 0 40 JFAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N[C@@H](C)c2ccc(OC)c(OC)c2)cc1 20013879 YVTGTQJMOLHRDG-INIZCTEOSA-N 450.557 2.991 0 40 JFAB COCCn1nnnc1[C@H](c1cc2c(C)ccc(C)c2[nH]c1=O)N1CCN(c2ccccc2F)CC1 20083340 AAMBKFHMLMUPAK-DEOSSOPVSA-N 491.571 2.829 0 40 JFAB COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)[C@@H](C)N1CCN(Cc2ccc3c(c2)OCO3)CC1 20501876 ASXAMSWYVHWJQZ-MRXNPFEDSA-N 494.548 2.837 0 40 JFAB CS(=O)(=O)N1CCN(C(=O)COc2ccc(-c3ccc(Br)cc3)cc2)CC1 24370110 NZDNUMVRACTVCJ-UHFFFAOYSA-N 453.358 2.599 0 40 JFAB Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)C3CCCCC3)c(NC(=O)c3cccc(F)c3)cc21 28049029 ZQGRSUDNMPUQRR-UHFFFAOYSA-N 473.526 2.735 0 40 JFAB NC(=O)C1CCN(c2cc(-c3noc([C@@H]4CCCN4Cc4ccc(C(=O)O)cc4)n3)ccn2)CC1 35424658 CPSUOIUSSLRUSO-FQEVSTJZSA-N 476.537 2.869 0 40 JFAB biogenic,in-vitro Cc1ccc(C)c(N2CCN(C(=O)CCc3nnc4n(C)c(=O)c5sccc5n34)CC2)c1 35528422 ZADGEYMEVKVQIU-UHFFFAOYSA-N 450.568 2.541 0 40 JFAB CC(C)N1C[C@H](C(=O)OCC(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)CC1=O 40086380 NPIIVZNJIDKWPP-IEBWSBKVSA-N 451.523 2.916 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O 222483707 NOSZJSTYXPQUJQ-LJQANCHMSA-N 475.611 2.713 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C 222521015 YPBVUTMQRKCEFD-SFHVURJKSA-N 495.045 2.733 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 222867534 REVDBRFKKIRJID-KRWDZBQOSA-N 479.574 2.544 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O 224645471 PHAZEZMOLPXQFE-IBGZPJMESA-N 475.611 2.713 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 224754882 WEJHQCZCGRFSKJ-SFHVURJKSA-N 463.575 2.844 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 225003946 SNXIDQDGECTUNG-KRWDZBQOSA-N 496.029 2.913 0 40 JFAB CN1CCN(c2ccc(NS(=O)(=O)c3nnc(NC(=O)c4ccc(Cl)cc4)s3)cc2)CC1 225189120 LACLLBJSHIXDCX-UHFFFAOYSA-N 493.014 2.996 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1nnc(SCC(C)C)s1 225395930 LQLXIZLEJIDLAG-UHFFFAOYSA-N 472.614 2.568 0 40 JFAB COc1ccc(CNS(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)c(OC)c1OC 225716710 PYONAXRGMQEYLT-UHFFFAOYSA-N 478.552 2.603 0 40 JFAB COc1ccc(OC)c(N([C@H](C)C(=O)NCC2(c3ccccc3)CCOCC2)S(C)(=O)=O)c1 260761007 DJDHSGQCTJTDJY-GOSISDBHSA-N 476.595 2.723 0 40 JFAB COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3cccc(OC)c3)[C@H]2c2ccc(OC)cc2)cc1 409057793 LBHARJIFLJPOCI-PVTRQTPWSA-O 460.510 2.729 0 40 JFAB C[C@@H]1CCCN(S(=O)(=O)c2cc(C(=O)N[C@@H]3CC(=O)N(c4ccccc4Cl)C3)n(C)c2)C1 518695083 PQUZGIOJSHKJGY-HZPDHXFCSA-N 479.002 2.634 0 40 JFAB CN(Cc1ccccc1)C(=O)C[C@@]1(COc2ccc(Cl)cc2)CN(C(=O)Cn2cncn2)CCO1 585286864 RPYXNNKXXPWDHE-VWLOTQADSA-N 497.983 2.657 0 40 JFAB O=C(CN(Cc1ccccc1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1)NC1CCCCC1 903613 PMSCQRWRIULJBH-UHFFFAOYSA-N 450.518 2.957 0 40 JFAB Cc1cc(=O)oc2cc(NC(=O)[C@@H](CCCNC(=N)N)NC(=O)OCc3ccccc3)ccc12 4536853 AHRSQSTVNGDOMZ-LJQANCHMSA-N 465.510 2.598 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4nccc4C)cc3)CC2)cc1 8772362 YOGDYFPWXFGXAU-UHFFFAOYSA-N 454.552 2.726 0 40 JFAB COc1ccc(C(=O)NCC(=O)Nc2ccc3nc(N4CCOCC4)sc3c2)cc1OC 8855987 UJBTWANVVMLXBB-UHFFFAOYSA-N 456.524 2.519 0 40 JFAB CCN(CC(=O)NCc1ccc(F)cc1)C(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)cc1 8965495 DVDCXZCDFZKWLF-UHFFFAOYSA-N 475.586 2.708 0 40 JFAB COc1cc(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)c(OC)cc1Cl 9063845 FHIFEKOUHHDAQD-UHFFFAOYSA-N 470.931 2.639 0 40 JFAB CCn1cc(C(=O)Nc2ccc3c(c2)OCO3)c(=O)c2cc(F)c(N3CCN(C(C)=O)CC3)cc21 9285615 OTHVVWCVCMDZBL-UHFFFAOYSA-N 480.496 2.810 0 40 JFAB CCCCNc1nc(SCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)nc2ccccc12 9474910 XTASERXMCUMNSF-UHFFFAOYSA-N 473.624 2.940 0 40 JFAB O=C(CSc1nnc(-c2cccnc2)n1-c1cccc(C(F)(F)F)c1)N[C@H]1CCS(=O)(=O)C1 9511183 JRLATAOYTUXXTQ-HNNXBMFYSA-N 497.524 2.744 0 40 JFAB CCOCCCNC(=O)CCc1nnc2n(Cc3ccc(F)cc3)c(=O)c3ccccc3n12 9831326 CUCVDVVDCCSXDB-UHFFFAOYSA-N 451.502 2.707 0 40 JFAB C[C@@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)N(C2CCCC2)[C@H]2CCS(=O)(=O)C2)C1=O 9876798 RCBGZZITWMKICP-DFBJGRDBSA-N 483.590 2.565 0 40 JFAB COc1ccc(-c2nc(CC(=O)N3CCCN(S(=O)(=O)c4c(C)noc4C)CC3)cs2)cc1 10097155 GCVDQBJXPFBKFC-UHFFFAOYSA-N 490.607 2.889 0 40 JFAB CCn1c(CN2CCCCCC2=O)nnc1SCC(=O)N(C)CC(=O)Nc1ccc(F)cc1 11382218 XNHDZWFDUZSLCF-UHFFFAOYSA-N 476.578 2.529 0 40 JFAB CCOC(=O)N1CCN(C[C@@H](O)COc2ccc(Br)cc2Br)CC1 12420347 AMOFVGIZBXKKCZ-CYBMUJFWSA-N 466.170 2.725 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(S[C@H](C)C(=O)NC[C@H]1CCCO1)n2CC 12544430 UMQYBLSNBUKPJJ-HZPDHXFCSA-N 468.645 2.863 0 40 JFAB CC(C)(C)NC(=O)[C@H]1N(Cc2cccs2)C(=O)[C@H]2[C@@H](C(=O)NCc3ccc(F)cc3)[C@H]3C=C[C@]21O3 12642894 CLJFBGWDFWTDFS-HTCWXMLHSA-N 497.592 2.769 0 40 JFAB C[C@H](C1CC1)N(CC(F)(F)F)C(=O)CSc1nc(C(C)(C)C)nc2c1c(=O)n(C)c(=O)n2C 12802937 SQTZQIGUDISDCX-LLVKDONJSA-N 487.548 2.606 0 40 JFAB C[C@H](C(=O)NCC1CCCCC1)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 12917309 LMNHJCGZFRLQHS-CQSZACIVSA-N 478.478 2.902 0 40 JFAB COc1cccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)c1 13012758 VZAAIFDJLPTVJJ-UHFFFAOYSA-N 467.547 2.884 0 40 JFAB CCCOc1ccccc1OCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 13039721 SVNXNGWPCYRSAG-UHFFFAOYSA-N 490.578 2.549 0 40 JFAB CCN(C(=O)CSc1nc2cc(Cl)ccc2c(=O)n1C(C)C)[C@H]1CCS(=O)(=O)C1 13127390 JLTAPXCPPNWUHV-AWEZNQCLSA-N 458.005 2.759 0 40 JFAB CCC[C@H](C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccc(F)cc1)C1CCCC1 13503064 TYKDAURZXZQOJA-OAQYLSRUSA-N 479.574 2.953 0 40 JFAB COc1ccc([C@H](c2nnnn2C[C@H]2CCCO2)N2CCN(c3ccccc3)CC2)cc1OC 13504492 YJPBRNWFTRFFRD-ZJSXRUAMSA-N 464.570 2.781 0 40 JFAB CC(C)C(=O)Nc1ccc(C(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCCO4)C2=O)cc1 14138307 DZXFJEIDTNYKRB-XMMPIXPASA-N 451.479 2.702 0 40 JFAB Cn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)Nc1cc(F)cc(F)c1 15019739 MJVRSIVJSHUDBV-UHFFFAOYSA-N 467.523 2.790 0 40 JFAB COc1ccc(C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1S(=O)(=O)N1C[C@H](C)C[C@@H](C)C1 15567614 CVUGOZRISNSTDP-ZIAGYGMSSA-N 458.540 2.784 0 40 JFAB COc1ccc(N2C(=O)[C@@H]3[C@@H](Cc4ccc(O)cc4)N[C@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1 16012738 XRKRKVXSSIRFFM-LAWREARLSA-N 487.487 2.708 0 40 JFAB CC(C)NC(=O)NCc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)cc1 21911270 AZTYPAHKBKSPOV-UHFFFAOYSA-N 498.649 2.920 0 40 JFAB CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(OCC(=O)NC[C@@H]2CCCO2)cc1 22232068 JDRYZYCFQOIZQE-FQEVSTJZSA-N 452.960 2.980 0 40 JFAB COc1ccc(-c2nn3c(SCC(=O)c4ccc(OC)c(OC)c4)nnc3nc2O)cc1 22720525 LDEUFQGTYACLOY-UHFFFAOYSA-N 453.480 2.893 0 40 JFAB CCNC(=O)NC(=O)CN(CC(=O)Nc1c(C)cccc1C)CC(=O)Nc1c(C)cccc1C 23777903 HYHLOJFKUOYKNX-UHFFFAOYSA-N 467.570 2.645 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(N4CCCCC4=O)cc3)CC2)c(C)c1 30885592 BBTOZDBLXXUAGE-UHFFFAOYSA-N 455.580 2.967 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1c(C)cccc1C(=O)N1CCCC1 32832124 MBATYXAEVGIZBF-UHFFFAOYSA-N 487.578 2.513 0 40 JFAB CC[C@@H](C(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1)N(c1ccccc1)S(C)(=O)=O 37021540 GQBPJTWMXUGFHG-NQIIRXRSSA-N 459.568 2.779 0 40 JFAB O=C(CN1CCN([C@@H]2CCS(=O)(=O)C2)CC1)Nc1ccc(Oc2ccccc2Cl)cc1 40023394 IGQHIRNRHUCZSC-GOSISDBHSA-N 463.987 2.876 0 40 JFAB O=C(Cn1cnc2c(nnn2Cc2cccc(C(F)(F)F)c2)c1=O)Nc1ccc(F)cc1F 40477151 VPIHFSLSQIQJGP-UHFFFAOYSA-N 464.354 2.972 0 40 JFAB COc1ccc(NC(=O)Cn2c(=O)n(-c3ccccc3OC)c(=O)c3sccc32)cc1OC 57490815 AJIULPQDORDYAX-UHFFFAOYSA-N 467.503 2.878 0 40 JFAB C[C@@H]1C(=O)C[C@@H](c2ccco2)N2C(=O)[C@@H]3[C@H](C(=O)NCCc4c[nH]c5ccccc45)[C@@H]4C=C[C@@]3(O4)[C@H]12 100785703 NQFKVZDAVZCBDX-JOCLPEKESA-N 485.540 2.920 0 40 JFAB COc1cnc(Br)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12 205431081 ZUWXGTVLPSDVFF-UHFFFAOYSA-N 471.311 2.501 0 40 JFAB CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(C3(C(=O)OCC)CC3)cc2)cc1 222667050 SVCLBLKHGOHFCP-UHFFFAOYSA-N 460.552 2.987 0 40 JFAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCSc3ncn[nH]3)c(C)c2)cc1 222807260 RSYZXHXRYNLAHO-UHFFFAOYSA-N 491.595 2.600 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 222981231 HZTSPOYOQZVDHA-OAQYLSRUSA-N 459.612 2.931 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O 224367621 WGVUWYLTRQZDDB-FQEVSTJZSA-N 493.601 2.934 0 40 JFAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 225153881 YDVGKOSLAKVJLL-MRXNPFEDSA-N 491.997 2.818 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O 225438017 LTMKPNYQVXRGGM-KRWDZBQOSA-N 479.574 2.544 0 40 JFAB CCOc1ccc(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1 225687426 JXLJDUSCAQGTQX-FQEVSTJZSA-N 489.638 2.836 0 40 JFAB S=C(NCc1cccnc1)Nc1nc(N2CCOCC2)cc(N2CCN(c3ccccc3)CC2)n1 225940108 HLDNGTBTWVZRDM-UHFFFAOYSA-N 490.637 2.521 0 40 JFAB O=C(C[C@H]1CN(C(=O)C2CCOCC2)CC[C@@H]1Oc1cccc(Br)c1)N1CCOCC1 257200582 ADXHTHHLZKTYCV-RXVVDRJESA-N 495.414 2.721 0 40 JFAB Cc1nccn1C[C@]1(O)CN(C)CCN(C(=O)c2cccc(OCc3cccc(F)c3)c2)C1 257203403 APVWHGWOBZQWPK-RUZDIDTESA-N 452.530 2.729 0 40 JFAB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3cccc(OC)c3OC)c2=O)=N1 409034833 IJGIJHQXLPFHNX-CKNGIZQFSA-N 464.543 2.816 0 40 JFAB O=C1N[C@@H](CCC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@@H]45)[C@@H]32)C(=O)N1Cc1ccco1 524731538 BEILBSAWGXUBLA-LPVXIZACSA-N 466.582 2.902 0 40 JFAB biogenic O=C1CCCN1CCCOc1ccc(CN2CC[C@@](O)(CN3CCC(F)(F)CC3)C2)cc1 585271141 RSRFCZGCDNMGQU-HSZRJFAPSA-N 451.558 2.746 0 40 JFAB CCCC(=O)N[C@H](NC(=S)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl 2129660 XHCAKSWEVHXUQE-MQIPJXDCSA-N 465.834 2.755 0 40 JFAB CCOC(=O)Cc1csc(NC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)n1 3219944 MLRITJLSWVNSCX-UHFFFAOYSA-N 459.549 2.980 0 40 JFAB COc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@H](NS(=O)(=O)c4cccs4)[C@H]2C(=O)N3)cc1 3839486 LGYUXGUSUVRMMB-FPOVZHCZSA-N 483.571 2.937 0 40 JFAB biogenic,in-vitro C[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(Cc2cc3c(cc2Br)OCCO3)C1=O 8747890 DXYRPCFLOUNSQY-OAQYLSRUSA-N 475.295 2.959 0 40 JFAB COc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2)cc1S(=O)(=O)N(C)C 8749482 SYAGBCOSVFHOQQ-NRFANRHFSA-N 481.574 2.925 0 40 JFAB CCOc1ccc(N2CCn3c2nn(CC(=O)Nc2ccccc2C(F)(F)F)c(=O)c3=O)cc1 8849430 UIWYDPVQUJKZQP-UHFFFAOYSA-N 475.427 2.613 0 40 JFAB O[C@@H](CNCCc1ccccc1)COc1ccc(OC[C@H](O)CNCCc2ccccc2)cc1 9090444 GGHVOBZSGLNUTN-WMPKNSHKSA-N 464.606 2.831 0 40 JFAB CCOCc1nnc(NC(=O)C2CCN(C(=O)[C@@H]3CC(=O)N(c4ccc(C)cc4)C3)CC2)s1 9191072 AFHNWMFZXDLADX-QGZVFWFLSA-N 471.583 2.613 0 40 JFAB C[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)CCNC(=O)Nc3ccccc3)cc2)C[C@@H](C)O1 9460326 OCHYTITYHDKDSA-IAGOWNOFSA-N 460.556 2.635 0 40 JFAB COc1ccccc1N1C[C@@H](C(=O)OCC(=O)NC(=O)c2ccc(C(C)(C)C)cc2)CC1=O 9584646 USTPMIBAFGUAOL-KRWDZBQOSA-N 452.507 2.845 0 40 JFAB COc1ccc(C(=O)Nc2nc(CC(=O)N3CCN(C(=O)c4ccco4)CC3)cs2)cc1 9627951 ZOYOAJHEVKKKMN-UHFFFAOYSA-N 454.508 2.524 0 40 JFAB C[C@@H](NC(=O)COC(=O)CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)c1ccc(Br)cc1 11676830 HKUOFAICXHQQDX-COXVUDFISA-N 463.328 2.511 0 40 JFAB CCOC(=O)C1=C(COC(=O)c2ccc(N3CCCC3=O)cc2)NC(=O)N[C@@H]1c1cccs1 12723385 MXOFRNJMQYBTLS-HXUWFJFHSA-N 469.519 2.903 0 40 JFAB CSCC[C@H](NC(=O)[C@H](C(C)C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O)C(=O)O 12880189 MLVJYJIIZBOYNA-XFAGBWLFSA-N 486.594 2.551 0 40 JFAB biogenic COc1ccc(C(=O)OCCOc2cccc(Cl)c2)cc1S(=O)(=O)N1CCOCC1 12898427 CBHUDUKEDGAIJM-UHFFFAOYSA-N 455.916 2.605 0 40 JFAB O=C(CSc1nccc(C(F)(F)F)n1)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1 12918174 IQTWFPHDAHJXJB-UHFFFAOYSA-N 498.911 2.913 0 40 JFAB COc1ccc(CC(=O)NCCN2CCN(c3ccc(C(F)(F)F)cn3)CC2)c(OC)c1OC 12976390 DXLPKMBSODNGTK-UHFFFAOYSA-N 482.503 2.607 0 40 JFAB C[C@@H](OC(=O)C1CCN(C(=O)C(C)(C)C)CC1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 12993181 UFAUVWHSJDOWTE-QGZVFWFLSA-N 493.626 2.626 0 40 JFAB CCOc1ccc(NC(=O)CN(C)C(=O)[C@H]2CC(=O)N(CCc3ccccc3)C2)cc1OCC 13009948 ISVDLLKRNBKUQN-FQEVSTJZSA-N 467.566 2.972 0 40 JFAB COc1cc(CNCCNC(=O)c2nonc2N)cc(Br)c1OCc1ccc(F)cc1 13942035 FQWGLEKSDQWEDL-UHFFFAOYSA-N 494.321 2.661 0 40 JFAB CC[C@]1(C)NC(=O)N(NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)C1=O 14071035 LWELKEHFLFRYSQ-QHCPKHFHSA-N 494.533 2.507 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3C(=O)N3CCCC3)CC2)cc1 15609654 ZIXTZECMHFISMD-UHFFFAOYSA-N 471.579 2.971 0 40 JFAB Cc1cc(O[C@H](C)C(=O)NCC(=O)N2CC[C@@]3(O)CCCC[C@@H]3C2)c2c3c(c(=O)oc2c1)CCC3 15954514 IBWBZJFXIOHSRC-URAKLDTCSA-N 482.577 2.627 0 40 JFAB biogenic O=C(NCc1cccnc1)c1sccc1S(=O)(=O)N1CCN(c2ccc(F)cc2)CC1 16844731 QQIRVBWNBQFFOH-UHFFFAOYSA-N 460.556 2.723 0 40 JFAB CCCCc1ccc(NC(=O)C(=O)NCCN2CCN(C(=O)c3ccc(C)cc3)CC2)cc1 18194478 XVZYJRNGUWOAMC-UHFFFAOYSA-N 450.583 2.850 0 40 JFAB COC(=O)[C@]1(CCSC)N[C@H](c2ccccc2C)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21 20150775 QGKJXAMFYPSPLC-AVJFOWIRSA-N 496.585 2.881 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCc1ccccc1-n1ccnc1 22525761 PSIDCAAGCCWKDI-UHFFFAOYSA-N 454.552 2.986 0 40 JFAB CN(Cc1c(F)cccc1Cl)C(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCCO3)C1=O 22619993 RXQOBFCNNVZKSA-QFIPXVFZSA-N 461.877 2.676 0 40 JFAB O=C(CN1CCOCC1)Nc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccco2)cc1 23010657 VZRMVKVGZQSIFZ-QFIPXVFZSA-N 476.533 2.530 0 40 JFAB CCOc1ccc(CCNC(=O)COC(=O)c2cc(NC(C)=O)cc(NC(C)=O)c2)cc1OCC 23587652 FEZWSSGUQOPREZ-UHFFFAOYSA-N 485.537 2.917 0 40 JFAB COc1ccc(CCNC(=O)[C@@H]2CCCN(c3ccc4nnc(C(C)C)n4n3)C2)cc1OC 32092957 JACNKINPXFYQSX-GOSISDBHSA-N 452.559 2.840 0 40 JFAB CC(=O)c1ccc(N2CCN(C(=O)c3snc(C(=O)NCc4ccccc4)c3N)CC2)cc1 33171866 ZFIRECQEIKYUJI-UHFFFAOYSA-N 463.563 2.820 0 40 JFAB CC(C)CNC(=O)CCn1c(=O)c2ccccc2n2c(SCC(=O)NC3CCCCC3)nnc12 33292098 PRORRDQMQCLAEZ-UHFFFAOYSA-N 484.626 2.748 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cc2nc(C3CC3)cc(C(F)F)n2n1 36611005 NIKRRIOYIPXYGS-UHFFFAOYSA-N 477.493 2.818 0 40 JFAB CO[C@@]12C[C@H]3[C@H]([C@@H](C)C1=CC(=O)O2)[C@@H](O)[C@@H](OC(C)=O)[C@H]1[C@](C)(COC(C)=O)CCC[C@]31C 40937045 HDDNZVWBRRAOGK-LQDYNQSPSA-N 464.555 2.767 0 40 JFAB biogenic,in-vitro O=C(CN(Cc1cccs1)C[C@H]1CCCO1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 57290094 HCWFEEUKGFQVQE-IHSQGBLNSA-N 489.663 2.874 0 40 JFAB CCc1ccc([C@H]2NC(=O)NC(CN3CCN(c4cccc(OC)c4)CC3)=C2C(=O)OC)cc1 57415229 RYSYRQBRFCZSTD-XMMPIXPASA-N 464.566 2.861 0 40 JFAB O=S(=O)(c1ccc2nnn(OCc3csc(C4CCCCC4)n3)c2c1)N1CCOCC1 57985020 JQFUSHPWZVZEKH-UHFFFAOYSA-N 463.585 2.585 0 40 JFAB CCC[C@H](NC(=O)NCc1ccc(F)cc1)C(=O)Nc1nc(-c2c[nH]c(C(N)=O)c2)cs1 58305345 DSJMQXUBFOGDPZ-HNNXBMFYSA-N 458.519 2.983 0 40 JFAB CCN(CCNC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)C(=O)OC(C)(C)C 62625983 CLAXPEAYSYKFPH-UHFFFAOYSA-N 485.511 2.733 0 40 JFAB COCCn1cnc2c(-c3ccccc3)cn(CC(=O)NCc3ccc4c(c3)OCO4)c2c1=O 65113593 XFNICSNNOJLZDN-UHFFFAOYSA-N 460.490 2.557 0 40 JFAB COc1ccc(CNC(=O)Cn2cnc3nc(N(C)Cc4ccccc4)sc3c2=O)cc1OC 67225820 PQWVXJKBRMLKBK-UHFFFAOYSA-N 479.562 2.823 0 40 JFAB COc1ccc(Cl)cc1S(=O)(=O)c1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1N 71771967 VTMYRPDBBBNZIO-UHFFFAOYSA-N 483.978 2.611 0 40 JFAB C[C@]12CCC(=O)N1[C@H](C(=O)NCCN1C(=O)S/C(=C/c3ccccc3Cl)C1=O)CS2 96594277 XZZGSDICZHXPAY-AGXRXXLASA-N 465.984 2.947 0 40 JFAB COC(=O)[C@@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C\c3ccc(Br)cc3)c(=O)n12 100936272 DZKQCGJUAUBQOZ-KGKWURJLSA-N 485.359 2.622 0 40 JFAB C[C@H](Sc1nnc(-c2cccnc2)n1[C@@H]1CCCC[C@@H]1C)C(=O)N[C@H]1CCS(=O)(=O)C1 108968488 QWQNCNVCGOHFAD-UOVPBQLFSA-N 463.629 2.875 0 40 JFAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 222868452 XDQNBNJYNBPLOK-OAQYLSRUSA-N 493.601 2.932 0 40 JFAB CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 225434806 ZKSQVKZLKMCXHE-NRFANRHFSA-N 477.602 2.968 0 40 JFAB CS(=O)(=O)N(CCO)c1ccc2c(=O)c(-c3ccc(I)cc3)coc2c1 253401986 NUYUGBMCXRWBNB-UHFFFAOYSA-N 485.299 2.823 0 40 JFAB Cn1c(=O)n(C)c2cc(NC(=O)CN3CC[C@]4(CCCO4)[C@@H](OCc4ccccc4)C3)ccc21 257304304 SKZBFHRUHAFSRA-JYFHCDHNSA-N 464.566 2.656 0 40 JFAB COc1cc(/C=C(\Sc2nnc(C)o2)C(=O)O)cc(I)c1OCC(=O)O 408633349 XUWLJYXRQVXIKX-WZUFQYTHSA-N 492.247 2.672 0 40 JFAB CCOC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2)cc1 408655379 CTNNRRKHZPARFC-ZCVTWQBDSA-N 488.496 2.970 0 40 JFAB COc1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3cccc4ccccc34)CC2=O)cc1OC 408662725 XOEDSABARYEXDV-GOSISDBHSA-N 491.500 2.532 0 40 JFAB CC(=O)N1CC[C@H]2CC[C@@H](CN(C3CCN(C(C)C)CC3)Cc3ccccc31)N2S(C)(=O)=O 2037949635 IICFUJNEVJJSBT-RPWUZVMVSA-N 476.687 2.911 0 40 JFAB Cc1cc(=O)oc2cc(OCC(=O)N[C@@H](CCC(=O)OCc3ccccc3)C(=O)O)ccc12 2105668 BVNXKOZQNDTLCK-IBGZPJMESA-N 453.447 2.573 0 40 JFAB biogenic COc1ccc(OC)c(NC(=O)C2=C(C)NC(=O)N[C@H]2c2cc(OC)c(OC)c(OC)c2)c1 6237725 ICWKBPHBQKOSHA-FQEVSTJZSA-N 457.483 2.996 0 40 JFAB CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(OCC(=O)O)c(Br)c2)C1=O 8400721 KNMFSOCFXTYMBG-PBJWJZLWSA-N 458.286 2.900 0 40 JFAB CC(C)N(C)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)CCC4)C2=O)cc1 8754432 BVSXSRKTJUCYDM-VWLOTQADSA-N 498.605 2.610 0 40 JFAB COC(=O)c1ccc(NC(=S)N2CCN(C(=S)Nc3ccc(C(=O)OC)cc3)CC2)cc1 8781064 DCRYJHAIURJUHQ-UHFFFAOYSA-N 472.592 2.971 0 40 JFAB CC(C)[C@@H](NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)N[C@H](C)C(=O)O 8791177 KIARNTANADSBPW-IEBWSBKVSA-N 475.586 2.685 0 40 JFAB biogenic C[C@@]1(c2cc(F)ccc2F)NC(=O)N(CC(=O)Nc2ccccc2C(=O)NCc2ccco2)C1=O 8850580 OEARQZVJSCKVGH-DEOSSOPVSA-N 482.443 2.894 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3)c(=O)n2[C@H]1c1ccc(F)cc1 9044159 KEOJLFCWLWFIHO-YMFQVDJJSA-N 452.507 2.946 0 40 JFAB O=C(/C=C/c1ccccc1)N1CCC(C(=O)N2C[C@@H](C(=O)N3CCOCC3)Oc3ccccc32)CC1 9579884 WCHDUGVXBNTLHC-VSFTXHECSA-N 489.572 2.591 0 40 JFAB O=C(NCCSCc1ccccc1)NCc1ccccc1CS(=O)(=O)N1CCOCC1 9586713 CEJRUWGQBWQFRD-UHFFFAOYSA-N 463.625 2.581 0 40 JFAB COc1ccc(-c2cc(C(=O)OCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)c3ccccc3n2)cc1OC 9612781 AZHYFXOIRURNBC-KRWDZBQOSA-N 498.557 2.721 0 40 JFAB O=C1N[C@H]2CCCC[C@@H]2N(C(=O)NC2CCCCC2)[C@@H]1CC(=O)N1CCN(c2ccccc2)CC1 9668435 SDGIGRNYIWVPIX-KMDXXIMOSA-N 481.641 2.879 0 40 JFAB CCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OS(=O)(=O)c1ccc(NC(C)=O)cc1 9761684 CPLYVBXAPGKIOM-UHFFFAOYSA-N 491.909 2.789 0 40 JFAB CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OCC(=O)Nc1ccc(OC)c(OC)c1 9761805 HHPFMYSSGGREPN-UHFFFAOYSA-N 471.441 2.583 0 40 JFAB COC(=O)C1=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H](c2cccc(Br)c2)n2nnnc2N1 10232268 BGRNEOCYFAYJLE-MRXNPFEDSA-N 485.254 2.669 0 40 JFAB COc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)nc(OC)n1 11851842 MRTJYWXIVOYQSF-UHFFFAOYSA-N 484.943 2.749 0 40 JFAB COc1ccc(OC)c(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)c1 12521062 PMCFNKUNHCGINS-UHFFFAOYSA-N 478.552 2.712 0 40 JFAB O=C(c1cncn1-c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1 12551446 TZIMGVVTRYBFQM-UHFFFAOYSA-N 466.897 2.951 0 40 JFAB C[C@H]1CCc2ccccc2N1CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 12633876 UKJGLNUHBHQILQ-IBGZPJMESA-N 485.606 2.522 0 40 JFAB C[C@@H]1Cc2ccccc2N1C(=O)Cn1c(CN2CCOCC2)nc2sc3c(c2c1=O)CCC3 13063640 MNPWCMKMQFJTEE-MRXNPFEDSA-N 464.591 2.757 0 40 JFAB COc1ccccc1C[C@H](NC(C)=O)C(=O)NC1CCN(C(=O)c2cccc(Cl)c2)CC1 13085309 WCNQXQOPFGEJHB-NRFANRHFSA-N 457.958 2.817 0 40 JFAB COCCNC(=O)[C@H](c1ccc(OC)cc1)N(CCC(C)C)C(=O)Cn1nnc2ccccc21 13509163 ARWXZHGGPZSHGB-DEOSSOPVSA-N 467.570 2.819 0 40 JFAB CCOc1ccc(/C=c2\sc3nc(=O)c(Cc4ccc(F)cc4)nn3c2=O)cc1OCC 13748225 ZNSTURFVKGIQHP-MOSHPQCFSA-N 453.495 2.586 0 40 JFAB Cc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)N1CCN(CC(=O)N2CCCC2)CC1 14067812 PUKCHMMFRLGMFK-MDZDMXLPSA-N 455.990 2.673 0 40 JFAB O=C(Cc1csc(NC(=O)c2ccco2)n1)NC[C@@H](c1ccc(F)cc1)N1CCOCC1 14183413 VRDJAYXGUDBLQE-SFHVURJKSA-N 458.515 2.860 0 40 JFAB O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCN(Cc2ccc3c(c2)CCO3)CC1 14232719 QMWILTOLIFUFSA-UHFFFAOYSA-N 469.607 2.754 0 40 JFAB Cc1nc(COc2ccc(C(=O)NCc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)cs1 15093803 CVYIQKVCEHBYSB-UHFFFAOYSA-N 487.603 2.981 0 40 JFAB CCCN(C(=O)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O)[C@@H]1CCS(=O)(=O)C1 15971853 RBSJVNFQMYHJNC-CQSZACIVSA-N 488.031 2.861 0 40 JFAB O=C(Nc1ccccc1)[C@H]1[C@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]2[C@H]2c3ccccc3C=NN21 15996559 OJHUXZMWWNUPKG-UEQSERJNSA-N 480.480 2.933 0 40 JFAB Cc1ccc(C(=O)NCc2ccccc2CN2CCCCC2)cc1S(=O)(=O)N1CCOCC1 16781309 ABTOWCVBKXWDOC-UHFFFAOYSA-N 471.623 2.932 0 40 JFAB Cc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2ccc(C)cc2C)c1 17135577 ITLZNBDDSFRYJG-UHFFFAOYSA-N 476.562 2.891 0 40 JFAB CCOc1c(C)cc(S(=O)(=O)N2CCN(c3nc(C)cc(N4CCCC4)n3)CC2)cc1C 17306970 PEPFYLIXFMNPRW-UHFFFAOYSA-N 459.616 2.912 0 40 JFAB CCCn1c(=O)c2ccc(C(=O)NC3CCCC3)cc2n2c(SCC(=O)NC(C)C)nnc12 23125570 BQONTHSMNMRZIQ-UHFFFAOYSA-N 470.599 2.743 0 40 JFAB O=C(CSc1nnc(N2CCN(C(=O)Cn3cnc4ccccc43)CC2)s1)Nc1ccccc1 23141638 XWIFYPAVDKBEDL-UHFFFAOYSA-N 493.618 2.967 0 40 JFAB CSCC[C@H](C(=O)OCC(=O)NC(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C)N1C(=O)c2ccccc2C1=O 23585818 QGYSZKLYXCAGAN-WTLGNFPFSA-N 489.594 2.598 0 40 JFAB CS(=O)(=O)N1CCN(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)CC1 24401759 NGGARGUCFHBUNO-FMIVXFBMSA-N 454.527 2.795 0 40 JFAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)C[C@H]1Sc2ccc(Cl)cc2NC1=O 29073036 GRHUNEQTBLJCTO-DNVCBOLYSA-N 497.042 2.974 0 40 JFAB COc1cc2c(cc1OC)CN(C(=O)CN1C(=O)N[C@](C)(c3ccc4c(c3)CCC4)C1=O)CC2 32745355 WODHTJJQEVIVIL-AREMUKBSSA-N 463.534 2.544 0 40 JFAB CCOC(=O)/C=c1\s/c(=C/c2cccs2)c(=O)n1CC(=O)Nc1ccccc1SC 33527663 JNMQQYSFJXGURO-YUQALFBESA-N 460.602 2.504 0 40 JFAB Cc1cc(NC(=O)[C@H]2[C@H]3C(=O)N(Cc4ccccc4F)[C@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@]2(C)O4)no1 33939907 UGZBXOLTQWMBEM-PRRCRQMASA-N 496.539 2.716 0 40 JFAB COc1cc(Br)c(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1OC 40024864 UVEWZVROHGHGOH-UHFFFAOYSA-N 465.366 2.708 0 40 JFAB O=C(N[C@H](CCc1ccccc1)c1ccccc1)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 40145893 WXBJVXXZRSGBLD-NHCUHLMSSA-N 453.564 2.642 0 40 JFAB C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3cccc(CN4CCOCC4)c3)cc2)C[C@@H](C)O1 48302819 RMRARNLXVZSWPX-RTBURBONSA-N 473.595 2.569 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3ccccc3)CC2)NC(=O)N[C@H]1c1cccc(OC)c1 57414746 KRELPKVSWIUDAV-QHCPKHFHSA-N 450.539 2.689 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3cccc(C)c3)CC2)NC(=O)N[C@@H]1c1cccc(OC)c1 57414748 SRNMCLPODYUNKY-XMMPIXPASA-N 464.566 2.997 0 40 JFAB COc1ccccc1-n1c(=O)c2sccc2n(CC(=O)N2CCOc3ccc(C)cc32)c1=O 57490848 MPDRWWJMIVOSFN-UHFFFAOYSA-N 463.515 2.957 0 40 JFAB O=C(CSc1cc(-n2ccc(C(=O)NC3CC3)n2)ncn1)Nc1nc2ccccc2s1 57520405 WTKBXSGZCBDKNG-UHFFFAOYSA-N 451.537 2.895 0 40 JFAB CCOC(=O)C1=C(CN2CCc3ccccc3C2)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1OC 67286456 UCPZMADQBIELCS-JOCHJYFZSA-N 481.549 2.942 0 40 JFAB COc1ccc(CNC(=O)[C@@H]2Cn3ccnc3C3(CCN(Cc4ccc(C)o4)CC3)O2)cc1 96036692 LFWFAWYJOYKARX-QFIPXVFZSA-N 450.539 3.000 0 40 JFAB CCOC(=O)[C@H]1[C@@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3ccccc3Cl)c(=O)n12 100815828 GDVANGWYXBHSGF-NCSXYHBRSA-N 454.935 2.903 0 40 JFAB O=C(Cc1cccs1)Nc1ccc(S(=O)(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1 100820014 VFXGSWPQUNWDNJ-IAGOWNOFSA-N 469.588 2.899 0 40 JFAB O=C(CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 102844056 BEKYUYHKKWYAFQ-WOJBJXKFSA-N 459.568 2.531 0 40 JFAB COc1ccccc1C(=O)NN1C[C@H](C(=O)OCC(=O)Nc2cccc3ccccc23)CC1=O 138816158 DBRXDVRNCOCVQF-QGZVFWFLSA-N 461.474 2.524 0 40 JFAB CCCNS(=O)(=O)c1cc(C(=O)N(C)Cc2cc(OC)c(OC)c(OC)c2)ccc1OC 222920567 PDKOQNJWTIQKTN-UHFFFAOYSA-N 466.556 2.682 0 40 JFAB Cc1cc(C)cc(CSCC(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 224431294 KKLBWLCUTCWNOF-UHFFFAOYSA-N 478.636 2.753 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)NCc1cccc(CN2CCOCC2)c1 224727898 QIGRLLVZSATFRZ-UHFFFAOYSA-N 457.596 2.542 0 40 JFAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 224991007 MPIJBRZXLLMNMR-RBUKOAKNSA-N 475.611 2.793 0 40 JFAB CCN(CC(=O)N1C[C@@H](C(=O)NCc2ccccc2)Oc2ccccc21)S(=O)(=O)c1ccccc1 226053868 ZKSAEAHCAQKRNJ-DEOSSOPVSA-N 493.585 2.808 0 40 JFAB CC(C)(C)C1CCN([C@H]2[C@H](NC(=O)CCn3cncn3)C[C@@H](Oc3cccc(F)c3)[C@@H]2O)CC1 257236994 HETQLZLJFDRHRZ-HTDNTCHWSA-N 473.593 2.631 0 40 JFAB O=C(C[C@H]1CN(C(=O)c2ccc3c(c2)OCO3)CC[C@@H]1Oc1ccc(F)cc1)N1CCOCC1 257249493 JIPYZOCLPVSUTE-RXVVDRJESA-N 470.497 2.713 0 40 JFAB CC(=O)N[C@@]12CN(C)CC[C@@H]1[C@@H](c1ccccc1)N(C(=O)C(C)(C)NC(=O)c1ccccc1)C2 257274030 NJGCBCJCFIAOFS-AZSVPQILSA-N 462.594 2.605 0 40 JFAB CC[Sn]1(CC)O[C@@H]2[C@H](OC)O[C@@H]3CO[C@H](c4ccccc4)O[C@H]3[C@H]2O1 263600423 JYUHBAHJYLERDL-JJDWMRGWSA-N 457.111 2.738 0 40 JFAB Cc1ccc(Cl)cc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2Cl)C1 408650881 CFQAOVJOUPFGFR-ZDUSSCGKSA-N 464.305 2.977 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC)cc3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 408727147 QEABELFCXRYZAC-YOKWNPFVSA-N 492.553 2.926 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3cccc(C(=O)O)c3C)c(=O)n2[C@@H]1c1cccs1 408871604 ZZKOMAYUCBFOTD-DPWKNNTCSA-N 483.571 2.888 0 40 JFAB CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(Cl)ccc1OC[C@@H](C)N)C(=O)O 2037879523 BIUPKYVRVJJBSH-JJXUHFIVSA-N 475.973 2.633 0 40 JFAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1cccnc1)C(=S)NC[C@@H]1CCCO1)OCCO3 891126 OMZDBNBPESXUEN-IBGZPJMESA-N 466.563 2.750 0 40 JFAB O=C(COC(=O)/C=C/c1nc2ccccc2s1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 2622607 FDOSKWJGWKTGBX-MDZDMXLPSA-N 487.559 2.512 0 40 JFAB Nn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1-c1ccc(Br)cc1 2780407 MSWZWCUIEHONNL-UHFFFAOYSA-N 462.329 2.559 0 40 JFAB O=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1)NCc1ccc(F)cc1 3228487 QDOTZYMGDLLVKR-UHFFFAOYSA-N 452.479 2.613 0 40 JFAB CCCCn1c(N)c(N(CC)C(=O)COc2ccc(C(=O)c3ccccc3)cc2)c(=O)[nH]c1=O 3324622 CICICUFDGHVQIW-UHFFFAOYSA-N 464.522 2.582 0 40 JFAB O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)Nc1ccc2c(c1)CCC2 3405168 FWUWANJHNJYMGC-UHFFFAOYSA-N 450.944 2.867 0 40 JFAB COc1ccc([C@@H](CNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)N2CCCCC2)cc1 4162289 JKRVDUIIWYSDFY-XMMPIXPASA-N 487.622 2.673 0 40 JFAB O=C(O)CC1(CC(=O)N[C@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5cccc(F)c5)n4)CO[C@H]23)CCCC1 5440550 OVBWDQQDZXGIAC-BZRIBIQUSA-N 484.528 2.771 0 40 JFAB biogenic,in-vitro C[C@H](Sc1nnc(CN2CCCC2)n1-c1ccccc1)C(=O)Nc1cccc(S(N)(=O)=O)c1 8725800 RCUYELAOXRRGEO-INIZCTEOSA-N 486.623 2.630 0 40 JFAB CN(Cc1ccc(Cl)s1)C(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCCCO3)C1=O 8767275 MHDDSMONSZPTDO-NRFANRHFSA-N 463.943 2.988 0 40 JFAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCC[C@@H]3c3cccs3)CC2)cc1 9052096 DMZBMUOWSOQKHE-HXUWFJFHSA-N 461.609 2.621 0 40 JFAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)CSc1nnc(C[C@@H]2CCS(=O)(=O)C2)o1 9365950 MSKRWWDJWXPJJC-STQMWFEESA-N 466.610 2.968 0 40 JFAB CCS(=O)(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)C[C@@H]1c1cc(OC)ccc1OC 9382262 IPSLNTDVHMERLD-LJQANCHMSA-N 467.569 2.576 0 40 JFAB CCCn1c(N)c(C(=O)COC(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)c(=O)[nH]c1=O 9394042 HGOBZEADHIGTDP-UHFFFAOYSA-N 462.462 2.685 0 40 JFAB CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1 9611016 WJRWSTRBVPLLTI-UHFFFAOYSA-N 494.621 2.678 0 40 JFAB C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cccs1)c1ccc(S(N)(=O)=O)cc1 9670794 QWRICHRBGDGFBC-DNVCBOLYSA-N 457.577 2.614 0 40 JFAB Cc1ccc(CNC(=O)C(=O)NCC[C@H]2CCCCN2S(=O)(=O)c2ccc(C)cc2)cc1 9744668 JLFIAYVXUXQJRQ-OAQYLSRUSA-N 457.596 2.669 0 40 JFAB CC(C)c1ccc([C@]2(C)NC(=O)N(CC(=O)N(C3CCCC3)[C@H]3CCS(=O)(=O)C3)C2=O)cc1 9876964 ZEYUWBXUGWPHQN-RDPSFJRHSA-N 475.611 2.535 0 40 JFAB NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)/C(=C/c2ccc(F)cc2)c2cccs2)cc1 9980547 YDYZDIVQRAKLCX-XSFVSMFZSA-N 488.562 2.977 0 40 JFAB CCN1CCN(c2ccc(NC(=O)c3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3)cc2)CC1 11951992 DEHNVIIYRHLRBG-QFIPXVFZSA-N 472.611 2.538 0 40 JFAB CC(C)N(Cc1ccccc1)C(=O)c1cc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)ccc1F 12031259 FBNITPSQNWRXRT-SFHVURJKSA-N 453.557 2.837 0 40 JFAB COc1cccc(-c2nnc(SCC(=O)Nc3cccc(S(N)(=O)=O)c3)n2Cc2ccco2)c1 12642011 QDPLIKBXSRKSLG-UHFFFAOYSA-N 499.574 2.973 0 40 JFAB COC(=O)CSCC(=O)[C@@]1(O)C[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@]2(C)C1 12657096 RSOVQQJKSMPCRP-GFYQCIGMSA-N 450.597 2.696 0 40 JFAB biogenic CC(=O)O[C@H]1CC[C@]2(/C=N/O)[C@H]3CC[C@]4(C)[C@@H](C5=CC(=O)OC5)CC[C@]4(O)[C@@H]3CC[C@]2(O)C1 12876813 XEZYOTFVCGERLI-ZBYVNEGQSA-N 461.555 2.730 0 40 JFAB biogenic C[C@H]1CCC[C@H](NC(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)[C@@H]1C 13062946 XVTKPDRTPMVUTO-YRNRMSPPSA-N 454.564 2.711 0 40 JFAB C[C@@H]1c2cccn2CCN1CC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 13164492 MADPCMSVHXHIQQ-LJQANCHMSA-N 452.580 2.551 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)c3ncoc3-c3ccccc3F)CC2)cc1 13565420 GWWMUUFTRCPWIV-UHFFFAOYSA-N 472.498 2.586 0 40 JFAB Cc1[nH]o/c(=N/S(=O)(=O)c2ccc(NC(=O)Cc3ccc(N4CCCC4=O)cc3)cc2)c1C 14183221 HWBNKFCZYIMUOZ-WNAAXNPUSA-N 468.535 2.822 0 40 JFAB CC(=O)c1ccc(NC(=O)CSc2nc(C3CC3)nc3c2c(=O)[nH]c(=O)n3C2CC2)cc1 14199200 NPBMXJUDJMERFZ-UHFFFAOYSA-N 451.508 2.626 0 40 JFAB COc1c(F)c(F)c(C(=O)Nc2ccccc2N2CCN(S(C)(=O)=O)CC2)c(F)c1F 14273649 FPZSOARHNIEPQC-UHFFFAOYSA-N 461.437 2.586 0 40 JFAB CC(C)NC(=O)CCCCn1c(=O)c2ccccc2n(CC(=O)NCCCc2ccccc2)c1=O 16840231 JLACLKLGVLBPCP-UHFFFAOYSA-N 478.593 2.607 0 40 JFAB Cc1ccc(-n2c(C)nnc2SCC(=O)N2CCN(CC(=O)Nc3cccc(F)c3)CC2)cc1 18278165 MFCFRWIGQRVZKK-UHFFFAOYSA-N 482.585 2.898 0 40 JFAB CCOC(=O)[C@]1(C)N[C@@H](c2ccc(OC)c(OC)c2)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 19529506 DSWHZCCDFZIMPG-IMIIHFCZSA-N 480.517 2.678 0 40 JFAB Cc1ccc2cc(CN(C[C@H]3CCCO3)C(=S)NCCCN3CCOCC3)c(=O)[nH]c2c1C 19823531 SDRBAMIEBBSPNC-JOCHJYFZSA-N 472.655 2.723 0 40 JFAB COc1ccc([C@@H](C)NC(=O)C2CCN(S(=O)(=O)c3cc(OC)ccc3OC)CC2)cc1 20018053 UBVCFASWJODPMB-MRXNPFEDSA-N 462.568 2.991 0 40 JFAB C[C@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)Nc3cccc(S(N)(=O)=O)c3)c2C1 20753124 YBJPETSEUWWTJH-AWEZNQCLSA-N 453.520 2.803 0 40 JFAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)CN2CCN(CC(=O)Nc3cccc(F)c3)CC2)c1 22786014 FVGCEPWBGFANLA-QHCPKHFHSA-N 484.572 2.763 0 40 JFAB O=C(CN1CCN(Cc2cccc(C(F)(F)F)c2)CC1)NCC(=O)Nc1ccc(F)c(F)c1F 22918792 ONOFWOVAJUTGDB-UHFFFAOYSA-N 488.432 2.995 0 40 JFAB O=C(CN1CCOCC1)Nc1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccco2)cc1 23010650 VZRMVKVGZQSIFZ-JOCHJYFZSA-N 476.533 2.530 0 40 JFAB O=C(O)CN1C(=O)COc2ccc(S(=O)(=O)Nc3ccccc3C(=O)Nc3cccc(F)c3)cc21 23144538 GIUGINSIRJHBAZ-UHFFFAOYSA-N 499.476 2.689 0 40 JFAB CCCCN1C(=O)C(=O)N(CC(=O)N2N=C(c3ccc(OC)cc3)C[C@@H]2c2ccco2)C1=O 23482438 AGNFQUKQSVRVEN-GOSISDBHSA-N 452.467 2.557 0 40 JFAB C[C@H](Nc1ccc(S(=O)(=O)N2CCCC2)cc1)C(=O)Nc1ccc(N2CCOCC2)cc1 24842563 GJNONMLZWKLLKT-SFHVURJKSA-N 458.584 2.747 0 40 JFAB COc1ccc2c(c1)CCC[C@]21NC(=O)N(C[C@H](O)COc2ccc(Br)cc2)C1=O 24981810 YDFOSXRCFWANOD-AOMKIAJQSA-N 475.339 2.981 0 40 JFAB O=C(Nc1ccccc1C(=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1)c1ccco1 30922327 QDGSLKIBHULJKW-UHFFFAOYSA-N 475.473 2.957 0 40 JFAB O=C(O)CCC(=O)Nc1ccc2[nH]cc([C@H](C(=O)O)N3CCN(c4ccccc4)CC3)c2c1 31818473 MMVHJRJOMUQTCU-HSZRJFAPSA-N 450.495 2.919 0 40 JFAB O=C(NCCC(=O)N1CCN(C(=O)c2cccs2)CC1)c1ccc(Br)cc1 32716907 SBJZYLPEPIAVCZ-UHFFFAOYSA-N 450.358 2.615 0 40 JFAB CC(=O)c1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1 34867503 JBNZKGYPDUNSDA-UHFFFAOYSA-N 451.548 2.987 0 40 JFAB O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)Nc1c(Cl)cccc1Cl 34874287 ZIAMAWHHOUPCAT-UHFFFAOYSA-N 486.377 2.710 0 40 JFAB CCOc1ccc(NC(=O)CSc2nnc([C@@H](CO)NC(=O)c3ccc(OC)cc3)n2CC)cc1 35087188 GEDLCLHVMUTDIS-HXUWFJFHSA-N 499.593 2.900 0 40 JFAB CCOC(=O)COc1ccc([C@@H](C)NC(=O)CCn2c(=O)n(C)c3ccccc32)cc1OC 40090114 KEOLHRUWHIFLHT-MRXNPFEDSA-N 455.511 2.558 0 40 JFAB Cc1ccc2nc(C)c(C(=O)N3CCC(C(=O)Nc4ccc(S(N)(=O)=O)cc4)CC3)cc2c1 48263196 FRRAHAFOKZWEHW-UHFFFAOYSA-N 466.563 2.990 0 40 JFAB CN1CCN(c2ccc(Cl)cc2NC(=O)c2ccc3c(c2)SC2=NS(=O)(=O)CCN23)CC1 62569335 VSJWSSPGJPTLJE-UHFFFAOYSA-N 492.026 2.956 0 40 JFAB COc1ccccc1CCN1CC(=O)N(c2ccc(Br)cc2)[C@H]2CS(=O)(=O)C[C@@H]21 63376349 UCQSOCYNGGBCGW-OALUTQOASA-N 479.396 2.515 0 40 JFAB COc1ccc(S(=O)(=O)c2cnc(N3CCN(c4cccc(Cl)c4)CC3)nc2N)cc1 71772065 MDKUIJFEEWUFHV-UHFFFAOYSA-N 459.959 2.880 0 40 JFAB COc1ccc(Cl)cc1C(=O)N1CCN(C(=O)c2nnn3c2CO[C@H](c2ccccc2)C3)CC1 97943472 OTQGKOBSNXDXKG-NRFANRHFSA-N 481.940 2.810 0 40 JFAB COc1ccc(/C=C2/SC(=O)N(CCNC(=O)CN(C)Cc3ccccc3)C2=O)cc1OC 97987457 PZXZMERWWUUCEQ-KGENOOAVSA-N 469.563 2.988 0 40 JFAB O=C(O)CCCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@H]1[C@H]3Sc2[nH]c(=O)sc2[C@H]1c1ccccc1 100902083 RWVOQWRAWNRIMW-NITRGYAMSA-N 470.572 2.775 0 40 JFAB COc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4cccc(Cl)c4C)[C@@H]3C2=O)cc1OC 101169911 JVPPGWUBATXGCO-OALUTQOASA-N 457.874 2.598 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)C12C[C@H]3C[C@H](C1)CC(n1cncn1)(C3)C2 103122902 HBXNEUHDIKHABL-YUOVDFJASA-N 455.584 2.997 0 40 JFAB O=C(NC[C@@H]1CCCO1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1 144004468 AURILOUBZCPVJZ-HKUYNNGSSA-N 467.385 2.634 0 40 JFAB CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 222592093 VOTPXKJXGIYHSV-RXVVDRJESA-N 485.606 2.596 0 40 JFAB CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 222917823 SGVLJXCNUSOKOH-OAQYLSRUSA-N 477.602 2.966 0 40 JFAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 224539983 NHAXEQSFXMGHSC-HSZRJFAPSA-N 488.654 2.879 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 224859579 LMTWKZHMUMRJOL-MRXNPFEDSA-N 467.538 2.674 0 40 JFAB Cc1ccc(-c2noc(CN(C)S(=O)(=O)c3nnc(NC(=O)C(C)(C)C)s3)n2)cc1 225416500 CQBSWGWLTMQKMJ-UHFFFAOYSA-N 450.546 2.702 0 40 JFAB O=C(C[C@H]1CN(C(=O)CCN2CCCCCC2)CC[C@@H]1Oc1ccccc1)N1CCOCC1 257297655 RIHPENMNLZHCPE-UPVQGACJSA-N 457.615 2.798 0 40 JFAB Cc1cc(N2CCC[C@@](O)(CN(C)C(=O)c3ccc(OCCCN)cc3)C2)c2cnccc2n1 257303110 SFUYGZQNCSPPRO-AREMUKBSSA-N 463.582 2.769 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N(C)Cc3cc(OC)c(OC)c(OC)c3)C2)cc1 260743305 OPPZHSONJGKMKY-SFHVURJKSA-N 492.594 2.780 0 40 JFAB COc1ccccc1N1CCN(C(=O)[C@H](C)NS(=O)(=O)c2ccc3ccccc3c2)CC1 408594270 PKUMMOYASAZJBC-SFHVURJKSA-N 453.564 2.864 0 40 JFAB Cc1ccc(S(=O)(=O)NCCN2CCOCC2)cc1C(=O)Nc1cccc(C(F)(F)F)c1 408636732 UMDFWIDCAUESHO-UHFFFAOYSA-N 471.501 2.877 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc4c(c3)OCCO4)c(=O)n2[C@H]1c1ccc(F)cc1 408785700 AVURYDBEUCYLBE-WLJFKGHSSA-N 480.517 2.709 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3C(=O)O)c(=O)n2[C@@H]1c1ccc(C)cc1 408835794 ZHMDJQFPIISHKU-CNSVBDKNSA-N 462.527 2.805 0 40 JFAB O=C1[C@@H]2[C@H](Cc3ccccc3)N[C@]3(C(=O)Nc4ccccc43)[C@H]2C(=O)N1c1ccc2c(c1)OCCO2 504338781 RLHWBSSYCMUDNB-UFXRUVHKSA-N 481.508 2.626 0 40 JFAB biogenic OC[C@@H](O)CN1CCOC[C@@H](Cc2ccnc(Nc3ncc(-c4ccc(F)cc4)s3)c2)C1 2037849916 LVMXATCEFNJVJN-PXNSSMCTSA-N 458.559 2.932 0 40 JFAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(N4C(=O)CCC4=O)c3)cc2)n1 954835 FAILQCOSWIDMMY-UHFFFAOYSA-N 479.518 2.800 0 40 JFAB CC(C)CN(C(=O)CN1CC=C(c2ccccc2)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 3369462 GHITWCLAQUVTBJ-UHFFFAOYSA-N 453.587 2.553 0 40 JFAB CC(C)CCNC(=O)CN(C(=O)c1snc(C(N)=O)c1N)c1cccc(C(F)(F)F)c1 6134013 KSOMGCPWGLTBAH-UHFFFAOYSA-N 457.478 2.652 0 40 JFAB COc1ccc(Cn2nnnc2[C@H](c2cc3cc4c(cc3[nH]c2=O)OCCO4)N2CCCCC2)cc1 6239854 FJKNFMZHIMPFTB-DEOSSOPVSA-N 488.548 2.918 0 40 JFAB COc1ccccc1CCNC(=O)C(=O)NC[C@@H](c1cccs1)S(=O)(=O)c1ccccc1 8601249 DWZRDSJIXYZVAQ-NRFANRHFSA-N 472.588 2.747 0 40 JFAB CCn1cnc2c1c(=O)n(CC(=O)c1cc(C)n([C@H](C)COC)c1C)c(=O)n2Cc1ccccc1 8720164 LFCNBCPZBNGZIG-GOSISDBHSA-N 477.565 2.937 0 40 JFAB CCc1ccccc1-n1c(SCC(=O)NC(=O)NCc2ccccc2)nnc1N1CCOCC1 8726105 MZUNWJPPRYWNFS-UHFFFAOYSA-N 480.594 2.784 0 40 JFAB CCOC(=O)N1CCN(C(=O)/C(=C/c2cccs2)NC(=O)c2ccc(OC)c(OC)c2)CC1 8934821 ZAWSZEUQDMHUFN-SDXDJHTJSA-N 473.551 2.837 0 40 JFAB O=C(O)[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O)c1ccccc1 9128769 XAPJZJRHUGCTDD-DHIUTWEWSA-N 482.496 2.897 0 40 JFAB CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)c2cc3ccccc3o2)CC1 9208826 MDSCTMIUWGVHIP-UHFFFAOYSA-N 498.605 2.848 0 40 JFAB COc1ccc(CCNC(=O)Cn2cnc3c(cnn3-c3ccc(C)c(C)c3)c2=O)cc1OC 9416579 DITMWUWYKSPEEL-UHFFFAOYSA-N 461.522 2.575 0 40 JFAB COc1ccc(CCNC(=S)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)cc1 9465198 PVKATHVEGNDKIT-UHFFFAOYSA-N 460.046 2.834 0 40 JFAB CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9587438 JZWCRVSTVXCVAB-UHFFFAOYSA-N 479.580 2.903 0 40 JFAB Cc1nc(SCC(=O)N2CCN(S(=O)(=O)c3c(C)noc3C)CC2)c2c(C)c(C)sc2n1 9610123 WPVQTAPYFYIUNX-UHFFFAOYSA-N 495.652 2.847 0 40 JFAB Cc1ccc(-n2c(SCC(=O)NCc3ccc4c(c3)OCO4)nnc2N2CCOCC2)cc1 9730853 YJJYIOIWNGWFMF-UHFFFAOYSA-N 467.551 2.550 0 40 JFAB C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1ccc3nc(N4CCOCC4)sc3c1)C2=O 9767408 OXGAGFKBCALSJM-RCDICMHDSA-N 457.556 2.572 0 40 JFAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 9799239 XWQTZZKMIIUVMU-YHEXHBFFSA-N 484.574 2.856 0 40 JFAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1nnc(-c2ccccc2C)n1C 9820433 FUABYPQRBGJPKC-UHFFFAOYSA-N 475.596 2.780 0 40 JFAB CC[C@H](C)N(C(=O)COC(=O)c1ccc(C)c(NC(=O)c2ccco2)c1)[C@H]1CCS(=O)(=O)C1 9883312 JLHQELDLUMFURN-WMZOPIPTSA-N 476.551 2.811 0 40 JFAB Cc1ccccc1NC(=O)Cc1nc(Cn2cc(S(=O)(=O)N3CCCC3)ccc2=O)cs1 9961409 CFPYYIRGAQMKEK-UHFFFAOYSA-N 472.592 2.627 0 40 JFAB CN(CC(=O)Nc1cccc(F)c1)C(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 10135952 UFMMRSKLYNYQFX-UHFFFAOYSA-N 479.438 2.596 0 40 JFAB COC(=O)C1=C(C(=O)c2ccc(Br)cc2)[C@H](c2ccccc2[N+](=O)[O-])n2nnnc2N1 10231995 OOJXWJVXTDWTIR-INIZCTEOSA-N 485.254 2.669 0 40 JFAB Cn1/c(=N\C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2cc(Br)ccc21 11726379 FPMJGIMGYFNFBU-XUTLUUPISA-N 496.408 2.764 0 40 JFAB COc1cc(C(=O)N[C@@H](C)C(=O)Nc2nc3cc4c(cc3s2)OCCO4)cc(OC)c1OC 11751410 WAPIGFTXNYCHNG-NSHDSACASA-N 473.507 2.850 0 40 JFAB CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)OC(=O)C[C@H]2Sc3ccccc3NC2=O)cc1 12425565 NQVORVFFBQYCFW-IFXJQAMLSA-N 491.591 2.747 0 40 JFAB O=c1c(Br)c(Br)cnn1C[C@H](O)COc1cccc(Br)c1 12748087 HGGATFXMWBHYQR-VIFPVBQESA-N 482.954 2.971 0 40 JFAB CC(C)NS(=O)(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1 12938473 OOIGFMLIVMELOT-UHFFFAOYSA-N 477.564 2.697 0 40 JFAB CC(C)[C@H](NCC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1)c1cccs1 12944413 LNRJWVQTCMLDRA-FQEVSTJZSA-N 457.568 2.846 0 40 JFAB CC(C)N(C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)c1)C(C)C 13056752 UNWKGHLZZNLWQU-HOTGVXAUSA-N 475.007 2.940 0 40 JFAB COc1ccc(NC(=O)CSc2nnc(C(F)(F)F)n2C)cc1S(=O)(=O)N1CCCCC1 13129610 FMICZXBFJSIQLZ-UHFFFAOYSA-N 493.533 2.748 0 40 JFAB Cc1cccc(NC(=O)Cn2c(=O)n(CCC(=O)NCc3cccs3)c(=O)c3sccc32)c1 13593190 MBDTZFVIMMYCAR-UHFFFAOYSA-N 482.587 2.940 0 40 JFAB COc1c2c(c(Cn3c(=O)c4ccccc4n(-c4ccccc4)c3=O)c(OC)c1OC)C(=O)OC2 15109095 LRASYYINMMBIAX-UHFFFAOYSA-N 474.469 2.897 0 40 JFAB O=C1[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4ccccc43)[C@H]2C(=O)N1c1ccc(F)cc1 16011540 JXNIYCDCPMVART-AVJFOWIRSA-N 457.461 2.699 0 40 JFAB O=C1[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1Cc1ccccc1 16012963 TZVJECOHDLDMLO-NBCVKUGOSA-N 471.488 2.695 0 40 JFAB O=C(Nn1cnc2ccc(Cl)cc2c1=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 16263738 YCMLGLIDILCYHH-UHFFFAOYSA-N 467.334 2.872 0 40 JFAB COc1ccc(C)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(N)=O)cc1 20007221 WBWZUIOXJJLIIE-FQEVSTJZSA-N 467.547 2.631 0 40 JFAB CC(=O)c1c(C)[nH]c(C(=O)CN2CCN(Cc3nc4sc(C)c(C)c4c(=O)[nH]3)CC2)c1C 22786121 NUOJNNAVDHVZDI-UHFFFAOYSA-N 455.584 2.749 0 40 JFAB O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCN(Cc2nc(-c3ccc(F)cc3)no2)CC1 23956275 UDPMPWSLDDDKPA-UHFFFAOYSA-N 474.514 2.544 0 40 JFAB Cc1ccc(C(=O)O[C@@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2OC(=O)c2ccc(C)cc2)cc1 24979920 HROJPEKGVMUTLC-YOSAUDMPSA-N 464.474 2.789 0 40 JFAB CCN(CCS(=O)(=O)c1ccc(Br)cc1)Cc1nc2ccccc2c(=O)[nH]1 25747822 LZRJVIPFHJSHIR-UHFFFAOYSA-N 450.358 2.981 0 40 JFAB CCOc1ccc(NS(=O)(=O)c2nnc(C)c(=O)n2Cc2ccc(Br)cc2)cc1 32611941 LBWXEEGOSKGNLG-UHFFFAOYSA-N 479.356 2.957 0 40 JFAB O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1)NCc1ccco1 35421752 ZBEAZXFPHJAJBN-UHFFFAOYSA-N 465.881 2.575 0 40 JFAB c1ccc(-n2nnnc2CN(Cc2nnnn2-c2ccccc2)C[C@@H]2Cc3ccccc3O2)cc1 58134256 VRHMJGCTVSHKFY-QFIPXVFZSA-N 465.521 2.644 0 40 JFAB COC(=O)c1ccc(CN2C(=O)N/C(=C/c3cc(Br)cc(OC)c3OC(C)=O)C2=O)o1 108223946 WZZIIAFRXQVXSS-VGOFMYFVSA-N 493.266 2.856 0 40 JFAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 223504661 BLIBVVPATKVHSI-HXUWFJFHSA-N 489.638 2.958 0 40 JFAB C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N(C)Cc1nc(-c2cccs2)no1 223574618 NHEBKKDNZFHTHK-ZDUSSCGKSA-N 450.542 2.620 0 40 JFAB CCS(=O)(=O)N(CC(=O)Nc1nnc(-c2ccc(OC)cc2)s1)c1ccc2c(c1)OCCO2 223621820 SIEXQKPXDLTFMA-UHFFFAOYSA-N 490.563 2.780 0 40 JFAB COC(=O)CSc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)s1 223662166 WPGQGPNOAWPMBN-UHFFFAOYSA-N 470.598 2.539 0 40 JFAB Cc1ccc(OCCNC(=O)[C@@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1Cl 224148927 ABTYCJJUTVHNMD-OAHLLOKOSA-N 468.959 2.769 0 40 JFAB CS(=O)(=O)N(CC(=O)NCc1ccc(CN2CCOCC2)cc1)c1ccc(Cl)cc1Cl 224555577 MVCPJLXZDDLRMY-UHFFFAOYSA-N 486.421 2.908 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 224759470 JTHKDQTUCINIOM-IBGZPJMESA-N 475.611 2.713 0 40 JFAB Cc1cc(C)n(CCOc2ccc(CN(C)C[C@]3(O)CCCN(c4ncccn4)C3)cc2)n1 257234926 GVQJJVFNGMMIPM-RUZDIDTESA-N 450.587 2.832 0 40 JFAB CCC(CC)C(=O)N1CCO[C@@](COc2cccc(Cl)c2)(CC(=O)N2CCN(C)CC2)C1 257261654 LIHLKFAEROCNCP-DEOSSOPVSA-N 466.022 2.917 0 40 JFAB CN(C[C@]1(O)CCCN(c2ccnc3ccncc23)C1)C(=O)CCCn1cnc2ccccc2c1=O 257274502 NLIWEBZYMFHJBT-HHHXNRCGSA-N 486.576 2.610 0 40 JFAB COc1cccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1 260989208 PNTYOVPFGFZXNA-GOSISDBHSA-N 475.611 2.793 0 40 JFAB Cc1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3ccccc3C(F)(F)F)CC2=O)cc1 408656318 NHNWSDOGBJJFTG-OAHLLOKOSA-N 463.412 2.689 0 40 JFAB CC(C)[C@@H](C(=O)OCC(=O)Nc1ccc(Br)cc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408671909 YJUZMSCTXAYUCG-KMNYTQEUSA-N 475.339 2.763 0 40 JFAB CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccc(OC)cc3)c2=O)=N[C@@H]1c1ccc(OC)cc1 408730574 IGJNJYQZVFSZGQ-FBHQFGEZSA-N 464.543 2.924 0 40 JFAB CN(C)C(=O)CN1CCC[C@]2(C[C@@H](O)[C@H](c3ccccc3)N(Cc3cccc(F)c3)C2=O)C1 2037873467 MLACOLVGENIOJJ-CWDLOFLHSA-N 453.558 2.831 0 40 JFAB COc1c2c(cc3c1[C@H](c1c(O)n(CCc4ccccc4)c(S)nc1=O)N(C)CC3)OCO2 1318044 ABCHSLZINAHDJH-LJQANCHMSA-N 467.547 2.795 0 40 JFAB biogenic COc1ccc(OC)c(N(CCN2C(=O)c3ccccc3C2=O)C(=O)[C@H]2CCC(=O)[C@H]2C)c1 1753238 HMKVEALMQQSOHB-RDJZCZTQSA-N 450.491 2.948 0 40 JFAB CCCCN1C(=O)NC(=O)[C@]2(Cc3c(nc4c(C)cccn4c3=O)N3CCc4ccccc4[C@H]32)C1=O 2437836 GWQIMPQCXCGNOU-CCLHPLFOSA-N 485.544 2.528 0 40 JFAB CCNc1ccc(C(=O)OCC)cc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C 3217496 NXJYZSDGVPTPAT-UHFFFAOYSA-N 475.567 2.877 0 40 JFAB Cc1c(NC(=O)[C@@H](C)OC(=O)[C@@H]2CCCN2C(=O)c2cccs2)c(=O)n(-c2ccccc2)n1C 3296507 VKASNQMPEAQOHF-AEFFLSMTSA-N 482.562 2.721 0 40 JFAB CCCNS(=O)(=O)c1cccc(C(=O)N(C)CC(=O)Nc2ccccc2Br)c1 3350645 XPALKQVYMPGLHI-UHFFFAOYSA-N 468.373 2.848 0 40 JFAB O=C(COc1ncnc2sc3c(c12)CCC3)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 3444431 RZPGKKMVDPOOBZ-UHFFFAOYSA-N 458.565 2.982 0 40 JFAB CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](CC)C(=O)NCc2ccccc2)cc1 6631874 OXVVHDHBLPVGBN-SFHVURJKSA-N 481.578 2.965 0 40 JFAB CC(C)[C@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)OCC(=O)Nc1ccc2c(c1)OCO2 9284118 ZTFUUTRYYBZXBZ-ZJVMWOEPSA-N 460.508 2.512 0 40 JFAB Cc1nn([C@H](C)C(=O)N2CCN(c3ccccc3)CC2)c(C)c1S(=O)(=O)N(C)Cc1ccco1 9366569 VEFNKILPMOLWIR-HXUWFJFHSA-N 485.610 2.823 0 40 JFAB COc1cc(C(=O)N[C@H](C(=O)OCC(=O)NC2CCCCCC2)C(C)C)cc(OC)c1OC 9480686 MRQNYHNBXNKDFC-NRFANRHFSA-N 464.559 2.849 0 40 JFAB Cc1nn(CC(=O)c2cc(C)n(Cc3ccc4c(c3)OCO4)c2C)c(C)c1S(=O)(=O)N(C)C 9484655 DKSNHYPXAHBXOM-UHFFFAOYSA-N 472.567 2.828 0 40 JFAB Cn1c(=O)c2c(ncn2CCCC(=O)N2CCCC[C@H]2c2nc3ccccc3s2)n(C)c1=O 9669616 QFBDAYLFLFLARH-INIZCTEOSA-N 466.567 2.577 0 40 JFAB COc1ccc(Cl)cc1C(=O)N1CCN(c2ncnc3c2nnn3-c2cccc(F)c2)CC1 9849273 FUGQNPKPHHDQMP-UHFFFAOYSA-N 467.892 2.974 0 40 JFAB CC(C)c1ccc(S(=O)(=O)c2nnn3c2nc(N2CCC(C(N)=O)CC2)c2sccc23)cc1 9969224 AVIYNAXIMFSEPI-UHFFFAOYSA-N 484.607 2.997 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1c(C)nn(Cc2ccccc2)c1C 10220159 FAAVBDYWQYQGBP-UHFFFAOYSA-N 482.606 2.808 0 40 JFAB CCN1CCN(c2ccc(NC(=O)CN3C(=O)N[C@@]4(CCCc5ccccc54)C3=O)cc2)CC1 11948514 MITSFEUWOVHVIV-AREMUKBSSA-N 461.566 2.551 0 40 JFAB C[C@H](Oc1cccc(Br)c1)C(=O)NCCNC(=O)c1nc(-c2ccc(F)cc2)no1 12364834 WANYYDQCNBTUPY-LBPRGKRZSA-N 477.290 2.952 0 40 JFAB Cc1c(C(=O)O[C@H](C)C(=O)c2ccc(NS(C)(=O)=O)cc2)sc2nc3n(c(=O)c12)CCC3 12548636 RVVNFMAHELJVOO-GFCCVEGCSA-N 475.548 2.512 0 40 JFAB CCn1c(=O)c(C(=O)CNc2ccccc2N2CCCCC2)c(N)n(Cc2ccccc2)c1=O 12554056 NYLCSFQGBKHFEN-UHFFFAOYSA-N 461.566 2.946 0 40 JFAB CCOc1ccc(OCCCC(=O)OCC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)cc1 12683964 CWBGCFWSLNOZNM-UHFFFAOYSA-N 468.428 2.960 0 40 JFAB CCOc1ccccc1-n1nnnc1SCC(=O)NCc1ccc(N2CCCC2=O)cc1 12748274 XOEYPBLARJQGAE-UHFFFAOYSA-N 452.540 2.596 0 40 JFAB C[C@H](CNC(=O)[C@H](C)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccccc1 13137189 CKDQJPSDQOKKBZ-MSOLQXFVSA-N 450.004 2.955 0 40 JFAB CC(C)CCNC(=O)CN(C(=O)CCC(=O)Nc1nccs1)c1ccc2c(c1)OCCO2 13501928 FASBCQKLOPQVGI-UHFFFAOYSA-N 460.556 2.829 0 40 JFAB CC[C@@H](C)[C@@H](CO)NC(=O)[C@@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(C)C 13592531 AQVNHODNCSDOBO-ARSJFUCGSA-N 461.628 2.699 0 40 JFAB CC(C)/N=c1\ccccn1C(=O)c1ccc(Cl)c(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)c1 14162886 LGGQSGDDJWVZSB-ZJIHVFGSSA-N 451.976 2.937 0 40 JFAB Cc1ccc2c(c1)[C@@]1(N[C@H](Cc3ccc(O)cc3)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2 15959436 HUFTWKFMYFEESC-ANARSLNQSA-N 481.552 2.906 0 40 JFAB biogenic COC(=O)c1cc(NC(=O)c2cc(S(=O)(=O)O)c3ccccc3c2O)cc(C(=O)OC)c1 16194028 KAKMWEVBLYCWDG-UHFFFAOYSA-N 459.432 2.618 0 40 JFAB COc1ccc(C(=O)O[C@@H](C)c2nc3sc(C)c(C)c3c(=O)[nH]2)cc1S(=O)(=O)NC1CC1 17595190 ULQWBTZRBCDPDP-NSHDSACASA-N 477.564 2.969 0 40 JFAB COc1cc(Br)c(CC(=O)OCC(=O)Nc2sc3c(c2C(N)=O)CCC3)cc1OC 17894058 AEYNFENEEZZFBN-UHFFFAOYSA-N 497.367 2.840 0 40 JFAB Cc1sc(NC(=O)CN2C(=O)c3ccccc3C2=O)nc1-c1ccc2c(c1)N(C)C(=O)CO2 19796444 CKKFIDXTNFTHGK-UHFFFAOYSA-N 462.487 2.708 0 40 JFAB Cc1cc(C)c2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)NC[C@@H]3CCCO3)cc2c1 19823244 MUNIPVOKPMOPHL-QFIPXVFZSA-N 472.655 2.723 0 40 JFAB Cc1ccc(C)c2[nH]c(=O)c(CN(C[C@@H]3CCCO3)C(=S)NCCCN3CCOCC3)cc12 19824218 CRAVEQVOQGGLAF-NRFANRHFSA-N 472.655 2.723 0 40 JFAB CN(C)S(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCc1ccco1)c1ccccc1F 20458341 SZLYNSGUDUDIAO-UHFFFAOYSA-N 474.514 2.600 0 40 JFAB CN1c2ccccc2-c2nc(SCC(=O)Nc3ccc4c(c3)OCCO4)ncc2S1(=O)=O 20582728 BVUWUXUJEVZZKP-UHFFFAOYSA-N 470.532 2.784 0 40 JFAB C[C@H]1CN(Cc2csc(NC(=O)c3cccc(S(=O)(=O)NCC(F)(F)F)c3)n2)C[C@@H](C)O1 22303583 HCHWLPHUMLZJIZ-BETUJISGSA-N 492.545 2.845 0 40 JFAB COc1ccccc1N1CCN(C(=O)c2ccn(Cn3nc(C)c(Br)c3C)n2)CC1 27973623 MLPDZNSJGBYZBD-UHFFFAOYSA-N 473.375 2.936 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCN([C@H](C(=O)O)c3c[nH]c4ccc(OC)cc34)CC2)cc1 32093292 SBLJRRXQDREOCZ-QFIPXVFZSA-N 473.551 2.707 0 40 JFAB C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OC)c1O[C@H](C)C(=O)OC 33562968 BWYZPWUEVGXJNT-JVVDOCDTSA-N 498.488 2.837 0 40 JFAB COc1ccc(C2=NO[C@@H]3[C@H]4C[C@H]([C@@H]5C(=O)N(c6ccc(OC(C)=O)cc6)C(=O)[C@H]54)[C@@H]23)cc1OC 33821776 TVMGXNWVTCMLQN-VOUFVQIRSA-N 476.485 2.804 0 40 JFAB COc1ccc(OC)c([C@@H]2c3[nH]cnc3CCN2C(=O)N[C@@H](Cc2ccccc2)C(=O)O)c1 40310254 GFOMKWSOKCPWQB-SIKLNZKXSA-N 450.495 2.780 0 40 JFAB biogenic CCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(Nc4ccc(OC)cc4)[nH]c(=O)c32)cc1 40399851 ZTGRSDCUWSNTAJ-KRWDZBQOSA-N 477.477 2.763 0 40 JFAB CCOc1ccc([C@H]2NC(=O)NC(CN3CCN(Cc4ccccc4)CC3)=C2C(=O)OC)cc1 57415361 BNFAZXUXJUKWGC-XMMPIXPASA-N 464.566 2.684 0 40 JFAB Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCC(O)CC3)cc2c1 57589803 GWUBDFZOYBQYID-QHCPKHFHSA-N 462.529 2.865 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCC[C@@H](C(=O)N[C@@H]2CCN([C@@H](C)c3ccccc3)C2)C1 58218806 IMGRHYGUGBKSGT-IOMROCGXSA-N 460.600 2.644 0 40 JFAB CCC[C@H](C)NC(=O)[C@@H]1CCCN(CCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)C1 62613431 CENZDJFXGCBZDC-DLBZAZTESA-N 487.066 2.936 0 40 JFAB Cc1cccc(N2CCN(S(=O)(=O)c3nn(C)cc3C(=O)Nc3ccc(N(C)C)cc3)CC2)c1C 67338124 GLQDOPJLYOKJCH-UHFFFAOYSA-N 496.637 2.866 0 40 JFAB COC(=O)Cn1c(=O)sc2c(-c3cc(OC)c4c(c3OC)OCO4)c3cnn(C(C)C)c3nc21 85412781 RVAPLVRIZBUUTM-UHFFFAOYSA-N 486.506 2.975 0 40 JFAB COc1ccc([C@H]2Cn3nnc(C(=O)N4CCN(C(=O)c5cc(F)ccc5Cl)CC4)c3CO2)cc1 97943568 OJRLZVHDSPETNW-OAQYLSRUSA-N 499.930 2.949 0 40 JFAB CCOC(=O)[C@@H]1SC(SCC(=O)N2c3ccccc3NC(=O)C[C@H]2C(F)(F)F)=NC1=O 103008040 XTKZNQFJFZOPMI-SMDDNHRTSA-N 475.470 2.587 0 40 JFAB C[C@@H](NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)c(Cl)c2)C1)c1ccccc1 138711678 SWRBLJYPKRDBDT-CZUORRHYSA-N 478.332 2.907 0 40 JFAB COC(=O)c1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)c1 223165521 ZEQGMZGIZUREMG-RPWUZVMVSA-N 491.617 2.964 0 40 JFAB CN1CCN(S(=O)(=O)c2cccc(C(=O)NCCOc3ccc(C(C)(C)C)cc3)c2)CC1 223650477 FDKKUNCGMYLZEI-UHFFFAOYSA-N 459.612 2.729 0 40 JFAB O=S(=O)(c1ccc(OCCNC(=S)Nc2ccc(Cl)cc2)cc1)N1CCOCC1 224499801 SAQWOXTYPPWJLL-UHFFFAOYSA-N 455.989 2.726 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 224687011 JPEGVZGASMPKMO-GOSISDBHSA-N 463.575 2.844 0 40 JFAB CCC[C@]1(C(=O)OC)N[C@H](c2ccc(OC)cc2OC)[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]21 245230375 QDNNJANLDZUYRT-SRCYTUNASA-N 496.516 2.595 0 40 JFAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1 260939148 QKRNSLQWGXZAQB-QRWLVFNGSA-N 468.597 2.521 0 40 JFAB CS(=O)(=O)N(CC(=O)N1CCC(C(N)=O)CC1)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 408547844 NTUCYWGTDGCKIG-UHFFFAOYSA-N 473.639 2.644 0 40 JFAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCCCN1CCOCC1)c1ccc(Cl)cc1 408624332 SLBJKWNQXUXGMN-UHFFFAOYSA-N 496.029 2.691 0 40 JFAB Cc1ccc2c(c1)c1nc3n(c(=O)c1n2CC(=O)Nc1ccccc1F)[C@@H]1CS(=O)(=O)C[C@H]1S3 1432119 YCYVQEBORNDQSE-QZTJIDSGSA-N 498.561 2.881 0 40 JFAB COc1ccccc1OCC(=O)Nc1sc2c(c1C(=O)N[C@@H]1CCS(=O)(=O)C1)CC[C@@H](C)C2 2402188 OWWBRMYIFVNSKA-HUUCEWRRSA-N 492.619 2.816 0 40 JFAB Cc1ccc(CNC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)cc1 3524278 WVKYTCSRAKSAQJ-UHFFFAOYSA-N 457.596 2.936 0 40 JFAB CC(C)[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)C(=O)NC[C@@H]1CCCO1 9058594 BGEXADNKSAFQJM-ACRUOGEOSA-N 459.587 2.784 0 40 JFAB Cc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)N1CCN(c2ccccc2F)CC1 9192192 AWBKBRIEDVVSJN-UHFFFAOYSA-N 461.559 2.646 0 40 JFAB O=c1c(C(c2cccc(Cl)c2Cl)c2c(O)nc3n(c2=O)CCS3)c(O)nc2n1CCS2 9446880 KPGJQJLZCAEHQK-UHFFFAOYSA-N 497.385 2.910 0 40 JFAB CC(=O)c1cc2c(cc1NC(=O)C1CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC1)OCO2 9467796 YSTKAMSTOVIXBC-UHFFFAOYSA-N 466.462 2.936 0 40 JFAB Cc1cccc(N2CCN(S(=O)(=O)c3ccc(-n4[nH]c(=O)c5ccccc5c4=O)cc3)CC2)c1C 9561385 BNAZAIDHZLPNQR-UHFFFAOYSA-N 490.585 2.807 0 40 JFAB CC[C@@H]1CCCCN1C(=O)CSc1nc(N)c(NC(=O)c2ccc(OC)c(OC)c2)c(=O)[nH]1 9599499 CJXXZJBDASRIRO-CQSZACIVSA-N 475.571 2.505 0 40 JFAB Cc1c(Cl)cnc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c1Cl 9632771 VBCGKVJFXLJXHJ-UHFFFAOYSA-N 488.349 2.513 0 40 JFAB O=C(C1CCN(S(=O)(=O)c2cccs2)CC1)N1CCC(C(=O)O)(c2ccccc2)CC1 9728371 DOSTUPZCTHJQDE-UHFFFAOYSA-N 462.593 2.794 0 40 JFAB COc1cccc(CNC(=O)C(=O)NC[C@H](c2cccs2)S(=O)(=O)c2ccc(F)cc2)c1 9741558 BJWRWXCBEPYLKQ-HXUWFJFHSA-N 476.551 2.843 0 40 JFAB O=C(NCCOc1ccc(-c2cccs2)nn1)c1ccc(S(=O)(=O)N2CCCC2)cc1 9853421 QGWPSFZOTVJSNF-UHFFFAOYSA-N 458.565 2.798 0 40 JFAB COc1ccc([C@H](CNC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)N2CCCC2)cc1 9873775 VUMHGWKUDKNIRZ-QHCPKHFHSA-N 457.596 2.974 0 40 JFAB Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)NN2C(=O)NC3(CCCCC3)C2=O)cc1 9958846 YVRBPCASZXTXLN-UHFFFAOYSA-N 456.524 2.695 0 40 JFAB O=C(Nc1nnc(-c2ccc3c(c2)OCCO3)o1)C1CCN(S(=O)(=O)c2cccs2)CC1 10186857 USRTVIVVIIAGRH-UHFFFAOYSA-N 476.536 2.609 0 40 JFAB CCN(CC)S(=O)(=O)c1cc(C)c(C)c(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1 10515912 CDJJGJFZNUZBRC-UHFFFAOYSA-N 454.570 2.906 0 40 JFAB Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1CCC(=O)Nc1ccc(S(=O)(=O)NC2CC2)cc1 12166266 CVTTYVIREQWMSZ-UHFFFAOYSA-N 458.515 2.625 0 40 JFAB CCOC(=O)/C=c1\s/c(=C\c2c(OC)ccc3ccccc23)c(=O)n1CC(=O)N1CCC[C@H](C)C1 12566193 PAOFMHAWFLIBIW-XZZYITDCSA-N 494.613 2.503 0 40 JFAB Cc1[nH]c(=S)[nH]c(=O)c1CCC(=O)N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1 12778104 UYVDAHBBWRSQRS-UHFFFAOYSA-N 474.974 2.721 0 40 JFAB Cc1ccc(-n2c(CCC(=O)NCc3ccc(S(N)(=O)=O)cc3)nc3ccccc3c2=O)cc1 13110096 LBRGGNLWLFFXSF-UHFFFAOYSA-N 476.558 2.591 0 40 JFAB CCOc1ccc(N(CC(=O)NC[C@H]2CCCO2)C(=O)CCC(=O)Nc2nccs2)cc1 13151092 FHVPGBPIAMHYJB-GOSISDBHSA-N 460.556 2.589 0 40 JFAB CC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@@H]1CCCO1 13495559 BMSVTIBRIMWQGY-ZJOUEHCJSA-N 496.568 2.555 0 40 JFAB CCCCCCN1C(=O)NC(=O)[C@]2(Cc3c(nc4ccccn4c3=O)N3CCCCC[C@@H]32)C1=O 13577011 AYIYBNPVJBPLDS-IQGLISFBSA-N 465.554 2.645 0 40 JFAB CC[C@H](C(=O)Nc1cccc(N(C)S(C)(=O)=O)c1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716532 FNALMEFKFPIHAG-HXUWFJFHSA-N 467.613 2.883 0 40 JFAB COc1ccc(CCC(=O)N[C@@]2(C(F)(F)F)N=C(O)N(Cc3ccc(OC)cc3)C2=O)cc1 13777888 DEWDGPMNKKHPLC-OAQYLSRUSA-N 465.428 2.968 0 40 JFAB Cc1nn(-c2ccccc2)c(C)c1CN(C)CC(=O)NN1C(=O)N[C@](C)(CCc2ccccc2)C1=O 14092855 VXASJFREGVKVFZ-HHHXNRCGSA-N 488.592 2.895 0 40 JFAB O=C(c1ccc(N2CCCC2=O)cc1)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 14113517 POTHQNYGTYOLNZ-UHFFFAOYSA-N 481.496 2.979 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O 15312202 INIDQOMIMNUHCQ-UHFFFAOYSA-N 467.503 2.887 0 40 JFAB Cc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2ccccc2C)c1 17135585 PIYKNCVEVQVHQJ-UHFFFAOYSA-N 462.535 2.582 0 40 JFAB C[C@H]1CN(C(=O)COC(=O)C2(S(=O)(=O)c3ccc(Br)cc3)CCCC2)C[C@H](C)O1 17730199 MRFGCLFSOGXVMA-GJZGRUSLSA-N 488.400 2.715 0 40 JFAB COc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)C(=S)NCCCN3CCOCC3)cc2c1 19824780 VJPZYIBAPVRFFR-UHFFFAOYSA-N 481.622 2.531 0 40 JFAB Cc1cc(Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)n2nc(-c3ccco3)nc2n1 20853396 GNTODUVRPFVIMM-UHFFFAOYSA-N 453.528 2.518 0 40 JFAB Cn1c(=O)c2ccccc2n2c(CN3C(=O)N[C@](C)(c4ccc5ccccc5c4)C3=O)nnc12 21991906 QUAAWMYHHRDSKP-RUZDIDTESA-N 452.474 2.702 0 40 JFAB C[C@@H](CCc1ccccc1)NC(=O)COc1ccc(Cl)cc1S(=O)(=O)N1CCOCC1 22250386 ZPGBSLFFFUCVSZ-KRWDZBQOSA-N 466.987 2.877 0 40 JFAB Cc1ccc(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)S(C)(=O)=O)cc1 22515101 KGPNHCRQKSOLDW-KRWDZBQOSA-N 488.591 2.984 0 40 JFAB CCOc1ccc(NC(=O)c2ccc3c(c2)OCC(=O)N3)cc1S(=O)(=O)N1CCCCC1 22632266 XBOKBFZPEZLVQQ-UHFFFAOYSA-N 459.524 2.843 0 40 JFAB Cc1ccc(NC(=O)[C@H](c2ccccc2)N2CCN(CC(=O)N3CCOCC3)CC2)cc1Cl 22791873 SXQNBTBEUPUVML-DEOSSOPVSA-N 471.001 2.805 0 40 JFAB O=C(CN1CCN(C[C@@H](O)COC(c2ccccc2)c2ccccc2)CC1)N1CCCCC1 22912311 XLNXDZKDRVSPDT-RUZDIDTESA-N 451.611 2.784 0 40 JFAB COc1ccc(CN2CCN(C(=O)CCNS(=O)(=O)c3ccc4ccccc4c3)CC2)cc1OC 23741697 UJIRRBDASAUFJC-UHFFFAOYSA-N 497.617 2.870 0 40 JFAB C[C@@]1(CCc2ccccc2)NC(=O)N(CC(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)C1=O 23845453 GIEKDKKTRMKDTB-QHCPKHFHSA-N 489.498 2.692 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)N2CCN(Cc3nc4sc5c(c4c(=O)[nH]3)CCCC5)CC2)c1 23882772 YTLMLHSABNYBEN-UHFFFAOYSA-N 472.636 2.987 0 40 JFAB C[C@H]1CN(S(=O)(=O)N2CCN(c3cc(C(F)(F)F)nc4ccccc34)CC2)C[C@@H](C)O1 26776411 KBRCUGZOAFMHLW-GASCZTMLSA-N 458.506 2.730 0 40 JFAB COc1ccc(Cl)cc1N(CC(=O)NCc1ccccc1-n1ccnc1C)S(C)(=O)=O 30859056 MHPHDXQTTCMJNM-UHFFFAOYSA-N 462.959 2.925 0 40 JFAB CC(C)(C)c1ccc(NC(=O)Cn2c(=O)c(N3CCOCC3)nc3cc4c(cc32)OCCO4)cc1 32741507 QEIHWGMYPQPWMY-UHFFFAOYSA-N 478.549 2.941 0 40 JFAB O=C(NCc1ccc(Cn2cncn2)cc1)[C@H]1CC(=O)N(c2cccc(Br)c2)C1 32795825 NVTWOKZJSLZPJY-KRWDZBQOSA-N 454.328 2.758 0 40 JFAB CCOc1cccc(/C=C2\SC(=O)N(CC(=O)N3CCC(C)CC3)C2=O)c1OCC(=O)O 33632936 CWROMLSEADFTQZ-BOPFTXTBSA-N 462.524 2.844 0 40 JFAB O=C(NC1CCCCC1)C(=O)N(C[C@@H]1CCCO1)[C@H](C(=O)NC[C@H]1CCCO1)c1ccccc1F 33939792 LSFUSDITIMIMKV-QTEQDKRBSA-N 489.588 2.619 0 40 JFAB CCn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)N1C[C@@H](C)C[C@H](C)C1 35229562 XANSGWQJCVOUGC-IRXDYDNUSA-N 465.645 2.861 0 40 JFAB O=C(CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)Nc1ccc(N2CCCC2)cc1 35414074 VPPNVCUQGVXIDX-XDHOZWIPSA-N 454.596 2.844 0 40 JFAB CCOC(=O)[C@@H](C)Oc1c(Br)cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OC 36612603 DBWABUJYABVJDI-BMIGLBTASA-N 471.304 2.589 0 40 JFAB CC(=O)N1CCc2cc(Br)c(S(=O)(=O)NC[C@@H](Cc3ccccc3)N(C)C)cc21 48288101 DMPOOIYBWOFUQP-GOSISDBHSA-N 480.428 2.809 0 40 JFAB CC(=O)c1sc2nc(CN3CCCN(S(=O)(=O)c4ccc(C)cc4)CC3)[nH]c(=O)c2c1C 57315206 ZOXFMGYRPXHPFL-UHFFFAOYSA-N 474.608 2.701 0 40 JFAB CCOc1ccc([C@@H]2NC(=O)NC(CN3CCC(N4CCCCC4)CC3)=C2C(=O)OC)cc1 57415343 FVOUNNYKNQUKTP-QHCPKHFHSA-N 456.587 2.817 0 40 JFAB CC(=O)Nc1ccc2c(COC(=O)CCN3C(=O)[C@@H](C)Oc4ccccc43)cc(=O)oc2c1 57713392 KPQGZMXHXQBBSB-CQSZACIVSA-N 450.447 2.999 0 40 JFAB COCCn1c(NC(=O)c2nc(N3CCCC3)ncc2Cl)c(NCc2ccccc2)c(O)nc1=O 62590129 ZXPNNQREWQWSPT-UHFFFAOYSA-N 499.959 2.503 0 40 JFAB Cc1cccc(C)c1NC(=O)Cn1cnc2nc(N3CCC(C(=O)NC4CC4)CC3)sc2c1=O 65101341 PGJHVDUNVMIPNW-UHFFFAOYSA-N 480.594 2.604 0 40 JFAB C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 85426225 RFDAIACWWDREDC-LBMFQBEESA-N 465.631 2.565 0 40 JFAB in-vitro O=S1(=O)CC[C@@H](N(Cc2cccnc2)S(=O)(=O)c2ccc(F)c(C(F)(F)F)c2)C1 95369563 HTQZOUGIGUARIC-CYBMUJFWSA-N 452.451 2.618 0 40 JFAB CC(C)n1cnc([C@@H]2CN(C(=O)c3ccccn3)c3ccc(C(=O)N4CCC(O)CC4)cc32)n1 96156423 CEJNGBHRJYBZMT-HXUWFJFHSA-N 460.538 2.643 0 40 JFAB COc1ccc([C@H]2Cn3nnc(C(=O)N4CCN(C(=O)c5cc(C)ccc5C)CC4)c3CO2)cc1 97943551 DWSNXXYTEULCPB-HSZRJFAPSA-N 475.549 2.773 0 40 JFAB Cn1/c(=N\C(=O)CCCS(=O)(=O)c2ccc(F)cc2)sc2cc3c(cc21)OCCO3 101117004 FVIQXJVFAFUXNX-LSDHQDQOSA-N 450.513 2.832 0 40 JFAB COc1ccc(CC(=O)N[C@H](C)c2nnc(SCC(=O)Nc3ccccc3OC)n2C)cc1 107567679 DFDADFKTCBUOKX-OAHLLOKOSA-N 469.567 2.983 0 40 JFAB COc1ccc(N(CC(=O)NCCOc2ccc3ccccc3c2)S(C)(=O)=O)cc1OC 223592215 NMHMVCBSDAIPOU-UHFFFAOYSA-N 458.536 2.818 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C 223756914 STBWRSDMGRBVLR-MRXNPFEDSA-N 499.008 2.645 0 40 JFAB O=S(=O)(c1ccc(CNC(=S)Nc2ccc(Oc3ccccc3)nn2)cc1)N1CCOCC1 225221439 YSELJTMUCOSZSD-UHFFFAOYSA-N 485.591 2.776 0 40 JFAB CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 225433920 HUTWLISSIZWLNX-HSZRJFAPSA-N 489.638 2.837 0 40 JFAB CC(C)(C)NC(=O)[C@H]1CN(Cc2cnc(N3CCCCC3)nc2)C[C@]12Cc1ccccc1C(=O)N2 248241398 OOVDLEHPJLUAJN-AJTFRIOCSA-N 476.625 2.538 0 40 JFAB COC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3cccc(C(=O)O)c3)c(Br)c2)C1=O 408548983 OTJOLOQWJMCQDI-CXUHLZMHSA-N 489.278 2.792 0 40 JFAB CCOC(=O)c1c(NC(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)sc2c1CCC2 408616013 DZMZDUHZEMYJOW-UHFFFAOYSA-N 451.570 2.665 0 40 JFAB Cc1ccc(CNC(=O)N[C@H](CC(C)C)C(=O)NCc2cccc(N3CCOCC3)n2)cc1 1634699516 PUWORXOSNAZAIK-JOCHJYFZSA-N 453.587 2.757 0 40 JFAB O=C1CC2(CCN(S(=O)(=O)c3ccc(F)cc3)CC2)n2nccc2N1Cc1ccncc1 1772596421 GTBRZDWBEYIDPB-UHFFFAOYSA-N 455.515 2.534 0 40 JFAB Cc1nc(Nc2ncc(C)s2)cc([C@H]2CCCN2C(=O)C2CCN(S(C)(=O)=O)CC2)n1 2037835052 UGXYVRQBJJJMGK-QGZVFWFLSA-N 464.617 2.629 0 40 JFAB CN(C)CCN1[C@H]2CCN(Cc3ccc(F)c(F)c3)CC[C@@H]2Oc2ccccc2S1(=O)=O 2055713516 YYJHJSDQGLUARE-SFTDATJTSA-N 465.566 2.943 0 40 JFAB COc1ccc(Cc2nn3c(=O)/c(=C/c4ccc(Cl)c(Cl)c4)sc3nc2=O)cc1OC 1450217 RMUCLZOFOIHQHC-ZDLGFXPLSA-N 476.341 2.974 0 40 JFAB O=C(COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)Nc1ccc2c(c1)OCO2 2658585 CCHXTEWMTVWPPQ-UHFFFAOYSA-N 465.439 2.588 0 40 JFAB Cc1nn(CC(=O)Nn2c(C)nc3sc4c(c3c2=O)CC[C@@H](C)C4)cc1Br 2778829 FWFNOVNGXUOMTH-SECBINFHSA-N 450.362 2.929 0 40 JFAB CC[C@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnc(C)s3)CS[C@@H]12)c1ccccc1 2786697 KUFARVJVCDJSND-KHYOSLBOSA-N 490.632 2.871 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NCc2ccc(OC)cc2)c1 3392094 PABBOVVROYKKNN-UHFFFAOYSA-N 468.959 2.852 0 40 JFAB COc1ccc(C(=O)NCCc2nnc(S[C@H](C)c3nc4ccccc4c(=O)[nH]3)n2C)cc1 8784193 SGFNFPZMWHSOLD-CQSZACIVSA-N 464.551 2.886 0 40 JFAB O=C(NC[C@@H](c1ccco1)N1CCCCC1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 8855729 HHDDOLQCDYQCMB-IBGZPJMESA-N 482.002 2.911 0 40 JFAB Cc1ccc(CN2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3CCCc3ccccc3)CC2)cc1 9291341 DBUXVFZNLKPNPZ-UHFFFAOYSA-N 472.593 2.687 0 40 JFAB COc1ccc(NC(=O)CNC(=O)c2ccc(Oc3ccccc3)cc2)cc1S(N)(=O)=O 9318237 LSNLNIKXLSOMHL-UHFFFAOYSA-N 455.492 2.503 0 40 JFAB COc1ccc(-c2n[nH]c(SCC(=O)N(C3CCCC3)[C@@H]3CCS(=O)(=O)C3)n2)cc1 9691346 ZDHOPFGOZLKZMB-MRXNPFEDSA-N 450.586 2.531 0 40 JFAB Cc1ccc(C)c(N2CCN(C(=O)c3cccc(NC4=N[C@@H]5CS(=O)(=O)C[C@H]5S4)c3)CC2)c1 9860409 XOQPWGFNHMHTSF-IFMALSPDSA-N 484.647 2.946 0 40 JFAB CCn1c(=O)c(C(=O)CSc2nncn2-c2ccccc2C)c(N)n(Cc2ccccc2)c1=O 9949863 UMPCNDDUFLEGPS-UHFFFAOYSA-N 476.562 2.525 0 40 JFAB CCCNC(=O)NC(=O)CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2 9965609 YDTPEVUMYSUCMJ-UHFFFAOYSA-N 454.556 2.588 0 40 JFAB O=S(=O)(c1ccc2ccccc2c1)N1CCN(c2ccc(NC[C@H]3CCCO3)nn2)CC1 10213306 CBMIKNRPPHCMCE-HXUWFJFHSA-N 453.568 2.732 0 40 JFAB Cc1c(Cl)cccc1NC(=S)N1CCNC(=O)[C@@H]1CC(=O)N1CCN(c2ccccc2)CC1 10339343 MSNMUCHMSMZTMA-NRFANRHFSA-N 486.041 2.885 0 40 JFAB CS(=O)(=O)Nc1cccc(C(=O)OCc2nc3ccccc3c(=O)n2Cc2ccco2)c1 11603382 PKQOUEYRCPVYRU-UHFFFAOYSA-N 453.476 2.766 0 40 JFAB O=C(c1cc2ccccc2oc1=O)N(Cc1ccc(Br)o1)[C@@H]1CCS(=O)(=O)C1 11914049 SBRMFXUJKYQTMC-CYBMUJFWSA-N 466.309 2.978 0 40 JFAB CCn1cnc2c1c(=O)n(CC(=O)N[C@@H](c1ccccc1)c1ccccn1)c(=O)n2Cc1ccccc1 12532092 ZWSKRWNDNGJUJW-DEOSSOPVSA-N 494.555 2.729 0 40 JFAB CC(=O)c1cccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c1 13040765 KPMHGFIPPPBYEB-UHFFFAOYSA-N 457.552 2.763 0 40 JFAB COc1ccccc1C[C@@H](NC(C)=O)C(=O)NC1CCN(C(=O)Nc2cccc(C)c2)CC1 13085256 INFUJRBGNLKRQE-JOCHJYFZSA-N 452.555 2.864 0 40 JFAB O=CN1CCN(C(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(=O)(=O)c2ccccc2)CC1 13670949 AWLZOZOLNDJQRH-UHFFFAOYSA-N 489.903 2.855 0 40 JFAB CC(=O)Nc1ccc(C(=O)COC(=O)[C@H](C)N2C(=O)C(=O)c3cc(Br)ccc32)cc1 13942943 PFXIPXOEXVBHBN-NSHDSACASA-N 473.279 2.751 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)NCC(=O)Nc1ccccc1Br 15478586 JKRWIMKVCMJEBY-UHFFFAOYSA-N 480.384 2.911 0 40 JFAB CSc1ccc([C@H](C)NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 20020638 IVWUBELSLAPGOZ-INIZCTEOSA-N 450.582 2.686 0 40 JFAB O=C(c1ccccc1)c1ccccc1C(=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 22136945 IWJCGWLNFAHNTB-UHFFFAOYSA-N 458.543 2.945 0 40 JFAB O=C(NCCc1ccc(S(=O)(=O)N2CCCC2)cc1)C(=O)Nc1cccc2ccccc12 22229348 KUGXMIRSBGDJNQ-UHFFFAOYSA-N 451.548 2.922 0 40 JFAB COc1ccc(C)c(S(=O)(=O)N2CCC[C@@H]2C(=O)N2CCN(c3ccccc3OC)CC2)c1 22230095 LNENBENPQMCEDR-OAQYLSRUSA-N 473.595 2.514 0 40 JFAB CCOC(=O)C1CCN(C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(C)c2)CC1 22247191 UERKLBUTAPLEGV-QFIPXVFZSA-N 488.606 2.695 0 40 JFAB COc1ccc([C@@H](C)NC(=O)COc2ccc(Cl)cc2S(=O)(=O)N2CCOCC2)cc1 22250450 XLGLJZSHQZQZAQ-OAHLLOKOSA-N 468.959 2.626 0 40 JFAB COc1cc(C)c(CN2CCN(C(=O)CN3CCO[C@H](c4ccc(F)cc4)C3)CC2)cc1OC 23057530 JEGOEROKTLEMAJ-VWLOTQADSA-N 471.573 2.869 0 40 JFAB CCCCN(C(=O)CSc1nnc(C)n1-c1ccccc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 23590969 NCFNTIBUFPDKPI-UHFFFAOYSA-N 485.614 2.589 0 40 JFAB O=C(CN1CCN(S(=O)(=O)c2cccs2)CC1)N1N=C(c2ccco2)C[C@H]1c1ccco1 35338956 CCEXQTOXMRCFNK-KRWDZBQOSA-N 474.564 2.618 0 40 JFAB CCN(C(=O)[C@@H](C)OC(=O)c1[nH]c2ccccc2c1Br)[C@H]1CCS(=O)(=O)C1 40106447 SWYOJZNTCPSQPO-NEPJUHHUSA-N 457.346 2.511 0 40 JFAB COc1cc(Br)c(CCNC(=O)C[C@@H]2NC(=O)N(c3ccc(F)cc3)C2=O)cc1OC 40119436 IYVABFFXZMLHQM-INIZCTEOSA-N 494.317 2.779 0 40 JFAB C[C@H]1CCCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccc(Br)cc2)CC(=O)N3)C1 40388788 ONHWUSZHQGLPCY-FZMZJTMJSA-N 460.332 2.833 0 40 JFAB COc1ccc(CNC(=O)Cn2c(=O)n(-c3ccc(F)cc3C)c(=O)c3sccc32)cc1OC 67218637 IHNOEDBFMQAMKX-UHFFFAOYSA-N 483.521 2.995 0 40 JFAB CSCC[C@@H]1NC(=O)c2cc(NC(=O)COc3ccc4c(C)cc(=O)oc4c3)ccc2NC1=O 96222409 BZWHMENVFWPDKX-IBGZPJMESA-N 481.530 2.923 0 40 JFAB biogenic Cc1nc(CN2[C@]3(CCN(C(=O)Cc4cccnc4)C3)c3ccccc3S2(=O)=O)cs1 96261969 SLUVLQWVTOVKTA-QFIPXVFZSA-N 454.577 2.721 0 40 JFAB C[C@H](C(=O)OCC(=O)c1ccc(Br)cc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O 101227068 UJOSZOXREULCJG-KHCPICOLSA-N 458.308 2.617 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 223945408 QCPAJVIFHNJNLX-ZDUSSCGKSA-N 498.388 2.691 0 40 JFAB COc1ccc(OC)c(S(=O)(=O)Nc2cnc(N3CCN(c4ccccc4)CC3)nc2)c1 224277055 NKXOENJWQKCKIF-UHFFFAOYSA-N 455.540 2.621 0 40 JFAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 225472158 XNZPSSRCYPZEKT-SFHVURJKSA-N 471.579 2.553 0 40 JFAB CCOc1ccc(CNS(=O)(=O)c2ccc(OC)c(N3C(=O)CCC3=O)c2)cc1OCC 225827235 LKYRRENTELYMOM-UHFFFAOYSA-N 462.524 2.625 0 40 JFAB COc1ccc(CCNC(=O)[C@@H]2CN(C)C[C@H]2c2cccc(CNC3CCOCC3)c2)cc1 257321844 WDMUQNYBICWMRQ-IZZNHLLZSA-N 451.611 2.968 0 40 JFAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCOCC2)c2cccc(Cl)c2)cc1 408616392 YNNOBZPNPPXSGN-UHFFFAOYSA-N 466.003 2.682 0 40 JFAB O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Br)cc2)C1)Nc1cccc(Cl)c1 408653074 HRRIDISDAQAGAI-ZDUSSCGKSA-N 494.729 2.778 0 40 JFAB C[C@H](Cc1cnccn1)NC(=O)CN1CCC2(CCCCc3ccccc3OCCNC2=O)CC1 643558531 OJFIDXZFAFZXBP-OAQYLSRUSA-N 479.625 2.528 0 40 JFAB CC(C)[C@H](NC(=O)c1cc(Cl)ccc1OC[C@H](N)Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O 2037879603 GWVGOSVXJWVWHE-KLHJMIIUSA-N 475.973 2.633 0 40 JFAB O=C(COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)NC(=O)c1ccc(Cl)cc1 2663103 NZBIFPGCCOBZFJ-UHFFFAOYSA-N 476.894 2.525 0 40 JFAB COCCN(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCCC1)c1cccc(OC)c1 4410220 IEEZHJASHVRCMW-QHCPKHFHSA-N 471.554 2.683 0 40 JFAB COc1ccc(CNC(=O)C(=O)NC[C@@H](c2cccs2)S(=O)(=O)c2cccs2)cc1 8601448 KNIBJLXWNDZDGI-KRWDZBQOSA-N 464.590 2.766 0 40 JFAB O=C(CSc1nc(-c2ccccc2)n[nH]1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 8707073 LQXSMKAKRXSYPV-UHFFFAOYSA-N 497.646 2.976 0 40 JFAB C[C@@H]1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2C(N)=O)c2ccccc2S1 9222551 BGWDEMZZEYLLOH-MRXNPFEDSA-N 489.619 2.866 0 40 JFAB COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1OC 9409896 KTRFZXARRGECNC-UHFFFAOYSA-N 461.540 2.702 0 40 JFAB O=C(COC(=O)CCCc1c[nH]c2ccccc12)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 9438614 ZNUHLJMJMIXLJU-UHFFFAOYSA-N 485.562 2.693 0 40 JFAB CCn1c(CN(C)Cc2cnn(-c3ccccc3)c2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9731309 UYNBMNJMLNYVDO-UHFFFAOYSA-N 494.621 2.895 0 40 JFAB Cc1ccc(C2=NN(C(=O)Cn3nnc(-c4ccc(C(N)=O)cc4)n3)[C@H](c3ccco3)C2)cc1 9834348 PYQSOMCZRIPCGF-FQEVSTJZSA-N 455.478 2.718 0 40 JFAB COC(=O)C1=C(C(=O)c2cccc(OC)c2)[C@@H](c2ccc(Br)cc2)n2nnnc2N1 10232297 QOKGILKNVPXHFO-QGZVFWFLSA-N 470.283 2.769 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c1 12561329 WBPRGHHWPOQBEG-UHFFFAOYSA-N 495.623 2.850 0 40 JFAB CC[C@@]1(C)NC(=O)N(NC(=O)CSc2nnc(Cc3cccs3)n2-c2ccccc2)C1=O 12638996 LFHNDFDZVZRSNC-OAQYLSRUSA-N 470.580 2.763 0 40 JFAB C[C@@]1(NC(=O)COc2c(Br)cc(Br)c3cccnc23)CCS(=O)(=O)C1 12680101 KNYIAEBQKKXCFD-MRXNPFEDSA-N 492.189 2.832 0 40 JFAB O=C1C[C@@H](C(=O)N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c2ccc(F)cc2N1 12747423 YEBVQTXBMBKYFP-QGZVFWFLSA-N 496.358 2.547 0 40 JFAB Cc1cc(OCC(=O)NCCC(=O)N2CC[C@@]3(O)CCCC[C@H]3C2)c2c(C)c(C)c(=O)oc2c1 12866165 DSJLURPRTPFQLA-SIBVEZHUSA-N 470.566 2.757 0 40 JFAB biogenic CN(C)[C@H](CNC(=O)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1)c1cccc(F)c1 13020399 BXGQFGDEBCLHSQ-HXUWFJFHSA-N 469.529 2.924 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NS(=O)(=O)c2ccc(C(=O)O)cc2)c1 13059830 OBFNZKYRYWYEPN-UHFFFAOYSA-N 481.596 2.816 0 40 JFAB CCCCn1c(N)c(N(Cc2ccco2)C(=O)/C=C/c2cc(OC)c3c(c2)OCCO3)c(=O)[nH]c1=O 13108440 WHKPIERVPBWPIN-BQYQJAHWSA-N 496.520 2.538 0 40 JFAB COc1ccc(CCn2nnnc2[C@@H](C(C)C)N2CCN(C(=O)c3ccco3)CC2)cc1OC 13505549 YBIWTLZIAGJNEP-JOCHJYFZSA-N 468.558 2.681 0 40 JFAB CCS(=O)(=O)Nc1cccc([C@@H]2C(C(=O)OCCOC)=C(C)NC(C)=C2C(=O)OC(C)C)c1 19881399 ZJWUSQPYSHIDDZ-OAQYLSRUSA-N 480.583 2.824 0 40 JFAB COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1OC 20021315 LMSBRVXVSZFOIR-UHFFFAOYSA-N 462.568 2.964 0 40 JFAB Cc1ccccc1-c1nn2c(=O)cc(N3CCN(C(=O)COc4ccccc4F)CC3)nc2s1 21884480 WQXLDCXUXWBDII-UHFFFAOYSA-N 479.537 2.993 0 40 JFAB Cn1c(=O)c(C(=O)CSc2nnc(C3CCCCC3)o2)c(N)n(Cc2ccccc2)c1=O 22375954 RRBZQYPNQXKUIG-UHFFFAOYSA-N 455.540 2.583 0 40 JFAB COc1ccc([C@@H](c2sc3nc(C)nn3c2O)N2CCN(C(=O)c3ccco3)CC2)cc1 23157325 XYOJRBULMQEAKP-SFHVURJKSA-N 453.524 2.954 0 40 JFAB CCOc1cc2c(cc1CNC(=O)CN1C(=O)N[C@](C)(c3ccc(F)c(F)c3)C1=O)O[C@@H](C)C2 23866826 VMZCITWJLOWFKI-RKNYENMMSA-N 473.476 2.770 0 40 JFAB O=C(Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O)N1CCN(C[C@H]2CCCO2)CC1 23872950 JDOCUQWVMZHRNT-GOSISDBHSA-N 456.543 2.587 0 40 JFAB Cc1cccc(-n2c(SCC(=O)N(C)Cc3ccc4c(c3)OCCO4)nnc2N2CCOCC2)c1 23968107 PHQBKAQHIWLAGQ-UHFFFAOYSA-N 495.605 2.934 0 40 JFAB Cc1ccc(N(CCC(=O)N2CCNC(=O)C2)S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1 33019811 OTTCPATVMVGWBZ-UHFFFAOYSA-N 469.485 2.558 0 40 JFAB COc1ccc(N(CC(=O)NCc2cccnc2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 44802670 ZMOUCWXWEWCTBI-UHFFFAOYSA-N 455.536 2.919 0 40 JFAB O=C(CNC(=O)N1CCN(c2cccc(Cl)c2)CC1)Nc1nnc([C@@H]2CCCO2)s1 44893429 HYGJCCGQQGLSAF-HNNXBMFYSA-N 450.952 2.513 0 40 JFAB COC(=O)[C@@H]1Cc2ccccc2CN1CC(=O)Nc1cccc(I)c1 48272586 IUYSDRXCGCKRNM-KRWDZBQOSA-N 450.276 2.830 0 40 JFAB C[C@H](C(=O)Nc1ccc2c(c1)OCCO2)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 62734745 HTJCTVSRFMUIDV-QGZVFWFLSA-N 495.967 2.806 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3ccccc3)CC2)NC(=O)N[C@H]1c1ccc(F)c(F)c1 67286015 FXRFMYZADQEKET-QFIPXVFZSA-N 456.493 2.958 0 40 JFAB CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O 224087997 GKAJROVHBIVQOA-HXUWFJFHSA-N 489.638 2.837 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 224695533 ZKYHQEWNCRMKAE-HXUWFJFHSA-N 459.612 2.867 0 40 JFAB Cc1ccc2c(c1)O[C@@H](C(=O)NCc1ccccc1CN1CCCCC1)CN2S(C)(=O)=O 224838172 SATGZZDULYAAMY-HSZRJFAPSA-N 457.596 2.824 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)NC[C@H]1COc2ccccc2O1 225255832 PNBDFRIYCBXMSF-KRWDZBQOSA-N 460.552 2.686 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 225437600 IKRZUFYLJIZALD-GOSISDBHSA-N 463.575 2.844 0 40 JFAB CCOc1ccc(-c2noc(CNC(=O)C3CCN(S(=O)(=O)c4ccccc4)CC3)n2)cc1 225475399 LOQXQZCNMYWYMQ-UHFFFAOYSA-N 470.551 2.852 0 40 JFAB NC(=O)[C@]1(c2ccccn2)CCCN(CC(=O)Nc2ncc(Cc3ccccc3F)s2)C1 257283329 OXVKSCJPTWSCAX-HSZRJFAPSA-N 453.543 2.726 0 40 JFAB CCCC[C@@H](C(=O)OCC(=O)Nc1ccc(C(=O)OC)cc1)N1C(=O)c2ccccc2C1=O 408671627 ZPGQZNYTVRWKIH-IBGZPJMESA-N 452.463 2.810 0 40 JFAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)[C@H](C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 408704524 OZYDYZZWUBVTRW-HOTGVXAUSA-N 475.567 2.779 0 40 JFAB COc1cccc(CN(C(=O)c2ccc(S(=O)(=O)c3ccccc3)o2)[C@H]2CCS(=O)(=O)C2)c1 526052329 ZHGOSBHQTDYNIQ-SFHVURJKSA-N 489.571 2.951 0 40 JFAB Cc1onc(C(=O)N2CCOc3ccccc3Oc3ncccc3C(=O)N(C)CC2)c1CN(C)C 643566305 CAWHHNCMMANKAX-UHFFFAOYSA-N 479.537 2.839 0 40 JFAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)NC2COC2)C12CCN(Cc1nccs1)CC2 1549167520 PQPLMVUFRXVFJP-OAQYLSRUSA-N 454.596 2.641 0 40 JFAB COc1nsnc1NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(F)cc2)cc1 2264284 HLVLGXQESPXSOB-UHFFFAOYSA-N 467.529 2.613 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NCc2ccc(F)cc2)c1 3342480 XXRDGTXXZCQHHW-UHFFFAOYSA-N 456.923 2.983 0 40 JFAB CC(C)(C)OC(=O)N1CCOCCOCCN(C(=O)OC(C)(C)C)CCOCCOCC1 4016399 BVGWAPQYAVOGPI-UHFFFAOYSA-N 462.584 2.541 0 40 JFAB O=C(c1cncn1-c1ccccc1)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 8708288 FRHWVQUHNPGCDI-UHFFFAOYSA-N 475.368 2.782 0 40 JFAB CCOc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(CCN3CCCCC3)c(=O)n2C)cc1 8778516 ICOWRGKTWCVBEL-SFHVURJKSA-N 466.586 2.569 0 40 JFAB Cc1cc(C)n2nc(SCC(=O)Nc3cc(S(=O)(=O)N4CCCC4)ccc3Cl)nc2n1 8939742 WQPMNSRFZFLKJA-UHFFFAOYSA-N 481.003 2.910 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)=O)cc3)c(=O)n2[C@@H]1c1ccccc1F 8951213 UROPFOQUYNUTPI-WVWKGNOCSA-N 480.517 2.863 0 40 JFAB CCCCN(CC(=O)NCc1ccc(C(=O)OC)cc1)S(=O)(=O)c1ccc(OCC)cc1 9128458 KGOITZCWJGSCKA-UHFFFAOYSA-N 462.568 2.979 0 40 JFAB CN(C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(Cl)cc1)[C@H]1CCS(=O)(=O)C1 9492922 YKSVCKMIGJLTSF-KRWDZBQOSA-N 492.022 2.836 0 40 JFAB O=C(CCc1nc(-c2ccsc2)no1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 9494929 VXJQBFLQROSZQP-OQLLNIDSSA-N 458.565 2.876 0 40 JFAB Cc1cc(NC(=O)CSc2nnc(NC(=O)[C@@H]3CC(=O)N(c4ccccc4)C3)s2)no1 9517883 KLCYGABRKZWFQS-GFCCVEGCSA-N 458.525 2.557 0 40 JFAB aggregator CCOC(=O)Cn1c(=O)c2c(nc3n(-c4ccc(OCC)cc4)c(-c4ccccc4)cn23)n(C)c1=O 9713348 HIFPIKIJONZWPJ-UHFFFAOYSA-N 487.516 2.767 0 40 JFAB CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C(=O)c4nccn4C)cc3)CC2)c1 12547898 LOQKYJJHGHOVFT-UHFFFAOYSA-N 494.573 2.893 0 40 JFAB NC(=O)COc1ccc(C(=O)N2CCN(Cc3nc(-c4cccc(C(F)(F)F)c4)no3)CC2)cc1 12776115 TUSOOIBRCJLJCZ-UHFFFAOYSA-N 489.454 2.578 0 40 JFAB COc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1 12792089 OMYCYJBXVZPHBX-JOCHJYFZSA-N 494.617 2.552 0 40 JFAB O=C(c1ccc(F)cc1Cl)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 12792476 KLDAZHORVUFWCD-UHFFFAOYSA-N 454.907 2.787 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCN(CC(=O)N2c3ccccc3OC[C@H]2c2ccccc2)CC1 13163932 RLMCKEXQTDRTOJ-QFIPXVFZSA-N 496.589 2.765 0 40 JFAB O=C(CN(C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1F)NCc1ccco1 13503252 ZKQHPPIETJKCBW-UHFFFAOYSA-N 479.917 2.700 0 40 JFAB Cn1cnnc1SCC(=O)Nc1ccc(C(=O)N2CCN(Cc3cccs3)CC2)cc1 14083429 KGJRVBRSKWDLOX-UHFFFAOYSA-N 456.597 2.565 0 40 JFAB CC(C)CN(C(=O)CN1CCC(Cc2ccccc2)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 14180788 ACPJEUIJHMPWLT-UHFFFAOYSA-N 469.630 2.719 0 40 JFAB O=C(CN1CCN(C(=O)CCn2c(=O)oc3ccccc32)CC1)Nc1ccccc1C(F)(F)F 14241489 MMXXGVMAYGAYAB-UHFFFAOYSA-N 476.455 2.786 0 40 JFAB C[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)c1ccc(S(C)(=O)=O)cc1 15198695 OFGVHCZRTLJQGO-WBVHZDCISA-N 468.572 2.507 0 40 JFAB C[C@@H]1C(=O)C[C@H](c2ccco2)N2C(=O)[C@@H]3[C@@H](C(=O)NCCc4c[nH]c5ccccc45)[C@H]4C=C[C@@]3(O4)[C@@H]12 15894178 NQFKVZDAVZCBDX-JUUYHOIOSA-N 485.540 2.920 0 40 JFAB biogenic CCNS(=O)(=O)c1cc(C(=O)Nc2ccc(I)cc2)ccc1OC 16681844 JEGVLSKXQHHAJA-UHFFFAOYSA-N 460.293 2.850 0 40 JFAB O=C(CCc1ccc(S(=O)(=O)NC2CC2)cc1)N1CCN(C/C=C/c2ccccc2)CC1 19930766 OJFACRMSIPPOIW-QPJJXVBHSA-N 453.608 2.918 0 40 JFAB COc1ccc(N2C(=O)CS(=O)(=O)[C@]23C(=O)N(Cc2ccc(F)cc2)c2ccccc23)cc1 20577415 LBQRVBSTCVGYDV-XMMPIXPASA-N 466.490 2.996 0 40 JFAB O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)N1CCN(Cc2cccc(Cl)c2)CC1 23291362 BYPWUXHMWQPVFK-UHFFFAOYSA-N 471.001 2.531 0 40 JFAB Cc1sc2nc(CN3CCN(C(=O)CCCn4c(=O)oc5ccccc54)CC3)[nH]c(=O)c2c1C 24574071 PEWMIDYCPQFLQA-UHFFFAOYSA-N 481.578 2.634 0 40 JFAB CCOC(=O)c1c(NC(=O)Cn2cnc3c(cnn3C)c2=O)sc(C)c1-c1ccccc1 26171105 DCGCQSSORIQAET-UHFFFAOYSA-N 451.508 2.982 0 40 JFAB CC(C)C(=O)N[C@H](NC(=S)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl 26841520 YMALTKWARVIYEZ-HWWQOWPSSA-N 465.834 2.610 0 40 JFAB biogenic O=C(O)CCn1cc([C@@H](C(=O)O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccc(F)cc21 36354944 HEIPHFZROJLNAD-DEOSSOPVSA-N 483.496 2.927 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)COC(=O)c2cn3c(C)cccc3n2)c1 40159186 XJSSRCWBVQWMQX-UHFFFAOYSA-N 458.540 2.777 0 40 JFAB CCN(Cc1ccco1)S(=O)(=O)c1nnc(NC(=O)COc2ccc(C)c(C)c2)s1 41085545 HOPOBEHFYAPOJV-UHFFFAOYSA-N 450.542 2.976 0 40 JFAB O=C(Cn1c(=O)n(Cc2ccccc2F)c(=O)c2sccc21)N1CCN(c2ccccc2F)CC1 67694856 CPVQOYOAJVMUFF-UHFFFAOYSA-N 496.539 2.900 0 40 JFAB CCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(OC)cc2OC)cc1 138848896 FZAOTMYGVMAMKJ-UHFFFAOYSA-N 458.467 2.781 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 222412925 VWWHENADHLXEPD-MRXNPFEDSA-N 451.976 2.578 0 40 JFAB COc1ccccc1N(CCCC(=O)NCc1nc(-c2ccccc2C)no1)S(C)(=O)=O 225559618 YFJCYULHRLMEKJ-UHFFFAOYSA-N 458.540 2.916 0 40 JFAB NC(=O)Cc1ccc(NC(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1 226026986 XNEZAIFKWAYREX-UHFFFAOYSA-N 455.511 2.683 0 40 JFAB CCc1noc(C)c1C(=O)N1CC[C@H](Oc2ccccc2)[C@@H](CC(=O)N2CCN(C)CC2)C1 257200365 ACZGKXLWLSPSHZ-UGKGYDQZSA-N 454.571 2.619 0 40 JFAB O=C(c1cccc(OCCN2CCOCC2)c1)N1CCOC[C@H](Cc2cccc3[nH]ncc23)C1 257260616 LDQGFWLCJCXCMJ-HXUWFJFHSA-N 464.566 2.605 0 40 JFAB Cc1cc(Nc2cc(N3CCN(C)CC3)nc(CC3CCC(NC(=O)C4CC4)CC3)n2)[nH]n1 257313446 USMFJYZYPLTXMK-UHFFFAOYSA-N 452.607 2.631 0 40 JFAB CC(=O)c1cccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(C(C)(C)C)cc3)C2)c1 408653083 HUDXUCRGONHLDX-IBGZPJMESA-N 479.533 2.862 0 40 JFAB CCS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCc1ccco1)c1ccc2c(c1)OCO2 408705382 DJYJZIOCPVNJGT-UHFFFAOYSA-N 485.518 2.733 0 40 JFAB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3ccc(OC(C)=O)c(OC)c3)c2=O)=N1 409050627 XXLARDMGCCJASF-LJJBLSSYSA-N 492.553 2.732 0 40 JFAB COC(=O)c1ccc(CNC(=O)C[C@@H](c2ccc(O)c(OC)c2)c2oc(C)cc(=O)c2O)o1 524730399 IBNROVZXISGNBS-HNNXBMFYSA-N 457.435 2.586 0 40 JFAB biogenic COc1cc(CN2CCOC[C@](O)(COc3cccc(F)c3)C2)ccc1OCCn1cccn1 585274475 YKAJQMDTCYZFLG-VWLOTQADSA-N 471.529 2.752 0 40 JFAB COc1cc(CN2CCOC[C@](O)(COc3ccc(Cl)cc3)C2)ccc1OCCn1cnnc1 585274935 RVGKHRTUPJPELF-DEOSSOPVSA-N 488.972 2.661 0 40 JFAB Cc1ccc(NC(=O)COC(=O)c2cc(Cl)nc(Cl)c2)c(S(=O)(=O)N2CCOCC2)c1 3278013 JVEXKZKURNWKIP-UHFFFAOYSA-N 488.349 2.513 0 40 JFAB CC(C)CCn1c(SCC(=O)OCn2nnc3ccccc3c2=O)nc2ccccc2c1=O 3384179 SMRLXMLFWLZBGG-UHFFFAOYSA-N 465.535 2.841 0 40 JFAB COc1ccccc1N1CCN(C(=O)CSc2nnc(NC(=O)c3ccco3)s2)CC1 4092977 STNHLCHYIAWFOR-UHFFFAOYSA-N 459.553 2.833 0 40 JFAB COc1ccc(CNC(=O)C(=O)NC[C@H](c2cccs2)S(=O)(=O)c2ccc(F)cc2)cc1 8601391 MNHMZUBCXWPQOT-HXUWFJFHSA-N 476.551 2.843 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCC(=O)N[C@H]3CCc4ccccc43)CC2)c1 9050670 GKRCWNCIQPUALK-QFIPXVFZSA-N 469.607 2.720 0 40 JFAB CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)c1cc(-c2cccs2)nc2ccccc12 9171005 MMGJNKVIBFPZJD-HNNXBMFYSA-N 457.577 2.729 0 40 JFAB Cc1cc(NC(=O)CNc2cc(S(=O)(=O)N3CCOCC3)ccc2Oc2ccc(F)cc2)no1 9548853 CINZDRQQGYLWLD-UHFFFAOYSA-N 490.513 2.986 0 40 JFAB O=C(COC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1O)Nc1ccc(OC(F)(F)F)cc1 9562285 LEXAPLHMXUQOJA-UHFFFAOYSA-N 488.440 2.871 0 40 JFAB C[C@H](NC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)c1ccc(-n2cncn2)cc1 9575414 ABIKAVGTGMMZFK-INIZCTEOSA-N 451.508 2.830 0 40 JFAB CC(C)COc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 9715895 MZZLOYUCDIQRTI-GOSISDBHSA-N 490.578 2.926 0 40 JFAB Cc1ccc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C(C)C)c(Br)c1 9972415 LRVKFBRJULRARG-UHFFFAOYSA-N 480.388 2.816 0 40 JFAB CS(=O)(=O)c1ccc2nc(NC(=O)[C@H]3CCCN3S(=O)(=O)c3cccs3)sc2c1 10186989 KUVXINCOXRVEIK-CYBMUJFWSA-N 471.607 2.553 0 40 JFAB Cn1cc(C(=O)N2CCN(C(=O)c3ccc(F)cc3F)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 11666202 DVSSTHMRGJRTOM-UHFFFAOYSA-N 477.471 2.552 0 40 JFAB CN1C(=O)COc2ccc(-c3csc(NC(=O)CCN4C(=O)c5ccccc5C4=O)n3)cc21 11971945 WXSVPJVXZNQIMP-UHFFFAOYSA-N 462.487 2.790 0 40 JFAB Cc1cccc(OCC(=O)Nc2cc(C)nn2-c2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)c1 12444285 WACBJKYUFWZWPK-UHFFFAOYSA-N 455.478 2.929 0 40 JFAB CC[C@H](C(=O)NCc1ccc(OC)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(F)cc1 12472583 BQJSJOWNCRHJEX-QGZVFWFLSA-N 485.541 2.714 0 40 JFAB CCN1CCN(c2nc3ccc(OC(=O)c4ccc(S(=O)(=O)N(C)C)cc4)cc3s2)CC1 12488942 VKRDXVPVNUFMRA-UHFFFAOYSA-N 474.608 2.908 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N1CCN(c2ccccc2O)CC1 12522741 GEDVNEFGQZWYOZ-UHFFFAOYSA-N 473.595 2.928 0 40 JFAB 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C[C@@]1(C(=O)N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)CC1(Cl)Cl 14245379 VPBDPDVSPOUNOE-AWEZNQCLSA-N 456.189 2.866 0 40 JFAB O=C(COC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)NCc1ccc2c(c1)OCO2 16045515 FXSZTMMEQGJYSX-UHFFFAOYSA-N 474.469 2.804 0 40 JFAB CCN1CCN(c2ccc(NC(=O)C3CCN(C4=NS(=O)(=O)c5ccccc54)CC3)cc2C)CC1 16299983 ODJHENWTHHYMFH-UHFFFAOYSA-N 495.649 2.937 0 40 JFAB CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(=O)c(C)nn3c2=O)cc1 16733848 ZEEDJTOABOHEQC-MOSHPQCFSA-N 457.515 2.619 0 40 JFAB C[C@@H](C(=O)O[C@H](C)C(=O)N1CC(=O)Nc2ccccc21)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 16746317 MJYCCRITWSCDLO-WDEREUQCSA-N 490.299 2.895 0 40 JFAB C[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4ccc(S(N)(=O)=O)cc4s3)cc2)C1 17245485 ZUNFRBCTIARHFT-CYBMUJFWSA-N 494.620 2.617 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(Br)cc1 18114087 TWUCZBHQLFPSPC-UHFFFAOYSA-N 455.330 2.731 0 40 JFAB CCOC(=O)[C@@H]1C(=O)N(CCOC)c2nc3ccccc3n2[C@H]1c1cccc(OC)c1OC 20802448 URBMYRSNFSLSQT-PMACEKPBSA-N 453.495 2.815 0 40 JFAB 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JFAB CCN(CC(=O)Nc1ccc(C)c(S(=O)(=O)N(CC)CC)c1)Cc1nc2ccccc2c(=O)[nH]1 62673291 KTORTXWLHBPEBA-UHFFFAOYSA-N 485.610 2.723 0 40 JFAB COC(=O)c1ccccc1NC(=O)Cn1ncn2nc(-c3ccc(Br)cc3)cc2c1=O 67197291 BATVCUSMOFBHAH-UHFFFAOYSA-N 482.294 2.746 0 40 JFAB CC1=NN(C)C(=O)[C@H]1[C@@]1([C@H]2C(=O)N(c3ccccc3)N=C2C)C(=O)N(c2ccccc2)N=C1C 100998666 SNRURDVXAXBPNU-BKSPAHHJSA-N 456.506 2.899 0 40 JFAB COc1cccc(N(CCCC(=O)Nc2ccc(N3CCN(C)CC3)cc2)S(C)(=O)=O)c1 113967884 OIUOWVOZVCDKKG-UHFFFAOYSA-N 460.600 2.632 0 40 JFAB COC(=O)CSc1nnc(NC(=O)CCCN(c2cccc(Cl)c2)S(C)(=O)=O)s1 222540655 VUTUISBXMAYZTC-UHFFFAOYSA-N 479.005 2.642 0 40 JFAB COc1ccc(-c2noc(CN(C)S(=O)(=O)c3ccc4c(c3)CCN4C(=O)C3CC3)n2)cc1 223628336 YVUYTPYHCUQZHU-UHFFFAOYSA-N 468.535 2.865 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O 223828066 XIZCTMMHPWISKX-GOSISDBHSA-N 493.601 2.934 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NCCSc1ccccc1 225491672 QYJKUNKEMYMWPN-UHFFFAOYSA-N 464.609 2.557 0 40 JFAB COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)N(C)Cc3ccccc3F)CC2)c1 226078169 NNWJSVPFHYSFDB-UHFFFAOYSA-N 450.532 2.902 0 40 JFAB CN1C(=O)N(CC(=O)N2CCCC[C@@H]2CCNC(=O)c2ccccc2)C(=O)C12CCCCC2 257231234 GFWUTDFKSPSSMQ-HXUWFJFHSA-N 454.571 2.785 0 40 JFAB CC(=O)N1CCN(CC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)C[C@@H]1c1ccc(C(F)(F)F)cc1 257262988 LNWNZDMLLDKCAE-LJQANCHMSA-N 461.444 2.719 0 40 JFAB C[C@H](NS(=O)(=O)c1ccc(OCC(=O)NCCCN2CCOCC2)c(Cl)c1)c1ccccc1 408591728 KAKMBCNWKJVJPG-SFHVURJKSA-N 496.029 2.597 0 40 JFAB COc1cc(NS(=O)(=O)c2ccc(O[C@H](C)C(=O)N3CCOCC3)cc2)c(OC)cc1Cl 408603497 KLAJLRMUTLKUHL-CQSZACIVSA-N 484.958 2.784 0 40 JFAB O=C(C[C@]1(COc2ccc(F)cc2)CN(C(=O)Cc2ccc(Cl)cc2)CCO1)N1CCOCC1 585283221 DOIXOGFUMXDSFC-RUZDIDTESA-N 490.959 2.947 0 40 JFAB CC(C)CCN1CC(=O)NCCCCCOc2cccc(C(=O)NCCn3ccnc3)c2C1 643570733 JNRVRJPELGFOKR-UHFFFAOYSA-N 455.603 2.840 0 40 JFAB Cc1ccc(C(=O)N2CC3(C2)[C@@H](C(=O)N2CCOCC2)c2ccccc2C(=O)N3C(C)C)cc1 1549166927 KOGAVSOOIVWYGN-HSZRJFAPSA-N 461.562 2.696 0 40 JFAB 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COC(=O)c1ccc(NC(=O)Cn2ccn3nc(-c4ccc(OC)c(OC)c4)cc3c2=O)cc1 9321285 AKEUMCRTAHFKJD-UHFFFAOYSA-N 462.462 2.606 0 40 JFAB COc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)Nc3cc(OC)c(OC)c(OC)c3)[C@H]4C2=O)cc1 9418719 GMMZHFWVQJPONG-OEZVOZRXSA-N 466.490 2.646 0 40 JFAB CCn1c(S[C@H](C)C(=O)N2CCC(C)CC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9467316 HUEWXFVOIKZGLU-QGZVFWFLSA-N 480.656 2.816 0 40 JFAB Nc1nc(SCC(=O)NCCc2ccccc2)[nH]c(=O)c1NC(=O)c1ccc(Cl)cc1 9518155 MTHNKWLSMWADTJ-UHFFFAOYSA-N 457.943 2.709 0 40 JFAB CCN1CCc2c(sc(NC(=O)CCS(=O)(=O)c3ccc(Cl)cc3)c2C(N)=O)C1 9629906 ZFPCJONQXKLFTK-UHFFFAOYSA-N 455.989 2.681 0 40 JFAB COc1cc(C(=O)N2CCN(c3ccc(N4CCCC[C@H]4C)nn3)CC2)cc(OC)c1OC 10213327 ZDZQXDOHXVEAAF-QGZVFWFLSA-N 455.559 2.844 0 40 JFAB CCCCn1c(N)c(N(Cc2ccccc2)C(=O)CCc2ccc3c(c2)OCO3)c(=O)[nH]c1=O 10441978 LZKMGMWNJHOPNZ-UHFFFAOYSA-N 464.522 2.814 0 40 JFAB CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)COc2ccc3c(c2)CCC3)ccc1Cl 12533544 JGBNDNXGDIBENC-UHFFFAOYSA-N 466.943 2.640 0 40 JFAB 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Cc1ccc([C@]2(c3ccccc3)NC(=O)N(CC(=O)N3CCN(c4ccccn4)CC3)C2=O)cc1C 16699053 WUAUKPVBPKKJJU-NDEPHWFRSA-N 483.572 2.843 0 40 JFAB COC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)ccc3O)c(=O)n2[C@H]1c1ccccc1 17243153 RNSUXRWYOUKWHF-OXRZLYTFSA-N 485.359 2.876 0 40 JFAB COc1ccc(-c2nc3n(n2)[C@H](c2cccc(OC)c2OC)C(C(N)=O)=C(C)N3)cc1OC 17243503 YVRRPTKXNFYZOO-LJQANCHMSA-N 451.483 2.754 0 40 JFAB COc1ccc(Cl)cc1NC(=O)Cn1c(=O)cc(C(=O)N2CCOCC2)c2ccccc21 20258765 BQNGDOXOSXGYDB-UHFFFAOYSA-N 455.898 2.775 0 40 JFAB CN(C)[C@@H](CNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)c1cccs1 22069681 GKTJVAAFPCBKJC-IBGZPJMESA-N 493.651 2.729 0 40 JFAB COC(=O)c1cc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c(F)cc1F 22889958 NNVQCFYTBVTRFU-LBPRGKRZSA-N 456.442 2.930 0 40 JFAB COc1ccc(S(=O)(=O)N[C@H](CC(C)C)C(=O)NC[C@@H](c2ccsc2)N(C)C)cc1 23133138 QESYPTLGFLSUHH-UXHICEINSA-N 453.630 2.869 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NC[C@H]1COc2ccccc2O1 24772371 WWLBETDRSLFEHU-KRWDZBQOSA-N 460.552 2.830 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)C2(C(=O)NCc3cccnc3N3CCOCC3)CCCC2)c1 30309664 RTUIWGLBNYKLLB-UHFFFAOYSA-N 457.596 2.938 0 40 JFAB COC(=O)C[C@H](NC(=O)c1nn(-c2ccccc2)c(C)cc1=O)c1ccc(OC)c(OC)c1 32820794 OFAUKSUXRIIESS-SFHVURJKSA-N 451.479 2.592 0 40 JFAB CCc1nn2c(=O)cc(COC(=O)CCc3c(C)c4ccc(OC)cc4oc3=O)nc2s1 32850552 BVFCLPUIALHWGX-UHFFFAOYSA-N 455.492 2.813 0 40 JFAB CC(C)C[C@H](NC(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1)C(=O)N(C)C 32932398 WNYZGPRMRZYYGB-IBGZPJMESA-N 453.511 2.998 0 40 JFAB O=C(c1cc(-c2cccs2)n([C@@H]2CCS(=O)(=O)C2)n1)N1CCN(c2ccccc2)CC1 33325383 LPDRMAHMTUDVKE-GOSISDBHSA-N 456.593 2.934 0 40 JFAB Cc1cc(Br)ccc1NC(=O)CN1CCN(S(=O)(=O)Cc2ccccc2)CC1 35392866 IHYRIJDILPHPDF-UHFFFAOYSA-N 466.401 2.844 0 40 JFAB CCOC(=O)CCN(Cc1cccnc1)S(=O)(=O)c1cc(Br)ccc1OC 62580580 CZAWJYBHRGZZLK-UHFFFAOYSA-N 457.346 2.997 0 40 JFAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)N(CCC(N)=O)c1ccccc1 62628346 GBKSLDPAIVRPPD-UHFFFAOYSA-N 479.558 2.969 0 40 JFAB COc1ccc(-c2cc3nn(CC(=O)N[C@H](C)c4ccc(OC)c(OC)c4)c(=O)n3c(C)n2)cc1 67319428 XJAPJOMEFKCYEY-OAHLLOKOSA-N 477.521 2.770 0 40 JFAB Cc1cnc2c(S(=O)(=O)N3CCN(C(=O)c4cccn4Cc4ccncc4)CC3)cccc2c1 71853756 VGEQOFCDCVEWCZ-UHFFFAOYSA-N 475.574 2.935 0 40 JFAB COc1ccc([C@@H]2Cn3nnc(C(=O)N4CCN(C(=O)c5ccc(F)cc5Cl)CC4)c3CO2)cc1 97943565 HRJSJQIFNLXFAR-NRFANRHFSA-N 499.930 2.949 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1Br)S(C)(=O)=O 222371281 VLWOAJCLSNRFLX-MRXNPFEDSA-N 496.427 2.687 0 40 JFAB C[C@H](NC(=O)CN(c1cccc(Br)c1)S(C)(=O)=O)c1ccc2c(c1)OCCO2 222667263 QNCZLYWHDSIBDN-ZDUSSCGKSA-N 469.357 2.864 0 40 JFAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 223171981 RHZYVJICFJZCOS-HXUWFJFHSA-N 485.606 2.943 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 224584722 XAVLYSGZQVCCFT-QFIPXVFZSA-N 475.611 2.568 0 40 JFAB C[C@@H](C(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 225088970 GSUYXAVOXZKZFW-HOCLYGCPSA-N 481.521 2.667 0 40 JFAB O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)NC[C@@H]1COc2ccccc2O1 225252199 CPCZCKZQYAZGMC-LJQANCHMSA-N 496.541 2.609 0 40 JFAB COc1cccc(N(CC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 225502774 LPVUFZDHJYRJOT-IBGZPJMESA-N 475.611 2.712 0 40 JFAB CCn1c(=O)sc2cc(S(=O)(=O)N(C)Cc3nc(-c4ccc(OC)cc4)no3)ccc21 225700019 IEGRCNLSZPNINP-UHFFFAOYSA-N 460.537 2.962 0 40 JFAB COCCNC(=O)C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(C1CCCC1)CC2=O 253400927 MFCBXRZLHQNRPZ-BQGLBXTDSA-N 469.626 2.997 0 40 JFAB COc1cccc(CC(=O)N2CC[C@H](Oc3ccccc3)[C@@H](CC(=O)N3CCOCC3)C2)c1 257272060 NAXQAFLQWQCPQY-URXFXBBRSA-N 452.551 2.783 0 40 JFAB Cc1cccnc1CN1CCO[C@@](COc2ccc(Cl)cc2)(CC(=O)N2CCOCC2)C1 257339015 YZWFULLLTHDDKO-DEOSSOPVSA-N 459.974 2.942 0 40 JFAB Cc1c(Cl)cccc1NC(=O)COc1ccc(N2C[C@@H](C(=O)NC[C@@H](C)O)CC2=O)cc1 408616474 ZCFYHXSWAIAEIR-ZBFHGGJFSA-N 459.930 2.516 0 40 JFAB CCOC(=O)c1c(NC(=O)CN(c2ccccc2OC)S(C)(=O)=O)sc2c1CCC2 408617117 HREGTNPHJRKPSC-UHFFFAOYSA-N 452.554 2.827 0 40 JFAB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccccc3O)c(=O)n2[C@H]1c1ccccc1OC 409106050 LVLUYEVVDJCIJD-QFVBLGFASA-N 477.586 2.818 0 40 JFAB COc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)c1OCC(=O)O 409175841 VNUIZHPHCZICFF-CXUHLZMHSA-N 460.439 2.973 0 40 JFAB CC(C)NC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 409335238 ZPGFCWZUMBVEEB-UHFFFAOYSA-N 465.959 2.751 0 40 JFAB COc1ccc(CCC(=O)N2CCO[C@](COc3ccc(Cl)cc3)(CC(N)=O)C2)cc1OC 585287487 YAIOCFRIUJWALL-XMMPIXPASA-N 476.957 2.842 0 40 JFAB CN1C(=O)c2ccccc2OCCCCC[C@H]2[C@@H]1CCCN2C(=O)CCN1C(=O)NC(C)(C)C1=O 1848357466 ZTFSJOJVUZVUCZ-PMACEKPBSA-N 484.597 2.792 0 40 JFAB CCOc1cccc(C(=O)N2CCC3(CC2)C[C@@H](O)[C@@H](O)Cc2ccccc2OCC(=O)N(C)C3)c1 2037946895 SDLFIDPTXRFDCI-BJKOFHAPSA-N 496.604 2.513 0 40 JFAB Cc1c(NC(=O)Cc2ccc(S(=O)(=O)N3CCCC3)s2)c(=O)n(-c2ccccc2)n1C 3318160 YWTAAEXQCIUBON-UHFFFAOYSA-N 460.581 2.512 0 40 JFAB COc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)NCc2ccc(Cl)cc2Cl)cc1 3417521 CAEOQSHNSQEJBZ-UHFFFAOYSA-N 475.350 2.530 0 40 JFAB CCOC(=O)[C@H]1[C@H](c2cc(Br)ccc2OC)[C@@H](C(=O)OCC)C(=O)C[C@]1(C)O 4197370 UEFCRCRJRYXOGX-YZLZLFLDSA-N 457.317 2.624 0 40 JFAB COc1cc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@H]2C(=O)c2cccs2)cc(OC)c1OC 6906459 FXBXTDPHFFHMSE-GLJUWKHASA-N 460.430 2.878 0 40 JFAB COc1cccc(CNC(=O)C(=O)NC[C@@H](c2cccs2)S(=O)(=O)c2ccccc2)c1 8601254 JFGMFZXLSSYFQE-FQEVSTJZSA-N 458.561 2.704 0 40 JFAB CCCCCCn1c(C)cn2c3c(=O)n(CC(=O)OCc4ccccc4)c(=O)n(C)c3nc12 9149706 CJAGCQKXWFOZRK-UHFFFAOYSA-N 451.527 2.782 0 40 JFAB CC(=O)c1ccc(N2CCN(C(=O)[C@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)CC2)c(F)c1 9208539 KUHBVJVDCXELKB-SFHVURJKSA-N 467.497 2.501 0 40 JFAB COc1ccc(C)cc1N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)CC1=O 9342273 HEPNQYDMHNISRM-QGZVFWFLSA-N 457.552 2.780 0 40 JFAB COc1ccc(OC)c(/C=C/C(=O)OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)c1 9402909 FISBCILOXRTJHC-BJMVGYQFSA-N 482.942 2.803 0 40 JFAB CC(C)Oc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 9534011 UWQFKHXZSKIYHV-QGZVFWFLSA-N 476.551 2.679 0 40 JFAB CCOc1ccc(CC(=O)N2CCN(c3ncnc4c3nnn4Cc3ccccc3)CC2)cc1 9851796 KTSSZFYEAUHTRV-UHFFFAOYSA-N 457.538 2.560 0 40 JFAB O=C(Nc1nnc(-c2ccccc2)o1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9956647 DECHFVFIKNFYSC-UHFFFAOYSA-N 484.534 2.937 0 40 JFAB Cc1ccc(NC(=O)Cc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)cc1 10076454 WWDVWIUTJKGWJZ-UHFFFAOYSA-N 464.595 2.746 0 40 JFAB COc1ccc(N2C[C@H](C(=O)O[C@H](C)C(=O)N3c4ccccc4C[C@H]3C)CC2=O)c(OC)c1 11833371 CLNULJGOCVBHSB-JFIYKMOQSA-N 452.507 2.966 0 40 JFAB COc1cc(OC)c(N2C[C@H](C(=O)OCc3cc(=O)n4c(C)csc4n3)CC2=O)cc1Cl 12741166 UJQOIGVKVGPYGE-GFCCVEGCSA-N 477.926 2.831 0 40 JFAB COc1ccccc1[C@H](C)NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 12767695 RKLKMXHOTAAACQ-INIZCTEOSA-N 460.552 2.745 0 40 JFAB CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)OCc1noc(-c2ccc(F)cc2)n1 12768317 IIFUVTLRDLBDAZ-HXUWFJFHSA-N 491.497 2.693 0 40 JFAB C[C@@H](C1CC1)N(CC(F)(F)F)C(=O)CSc1nc(C(C)(C)C)nc2c1c(=O)n(C)c(=O)n2C 12802929 SQTZQIGUDISDCX-NSHDSACASA-N 487.548 2.606 0 40 JFAB CCCCn1c(N)c(N(CC(C)C)C(=O)[C@@H]2CC(=O)N(c3ccc(CC)cc3)C2)c(=O)[nH]c1=O 12879225 ZLEUIHKSTQSBGV-GOSISDBHSA-N 469.586 2.523 0 40 JFAB CC(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3cccc4ccccc34)CC2)cc1 13055867 GKXVURLCJLWXQM-UHFFFAOYSA-N 451.548 2.987 0 40 JFAB COCCNC(=O)[C@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C(C)=O)cc1 13508557 ZKVKITYVKUHICD-DEOSSOPVSA-N 475.505 2.764 0 40 JFAB O=C(CCNC(=O)C1(c2ccccc2)CCN(S(=O)(=O)c2cccs2)CC1)N1CCCC1 14180525 WJIUSJOQZHQMPG-UHFFFAOYSA-N 475.636 2.599 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(NC(=O)N3CCN(Cc4ccsc4)CC3)CC2)cc1 14198327 WEWHLHNQHDCNJD-UHFFFAOYSA-N 462.641 2.737 0 40 JFAB O=C(O)/C=C/c1ccc(S(=O)(=O)N2C[C@H](C(=O)N3CCCCC3)Oc3ccccc32)cc1 14199044 XVKXKOYLKPULNW-QYFOZDBKSA-N 456.520 2.753 0 40 JFAB CCC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2cc(OC)cc(OC)c2)CC1 14271716 PEDSMLDSIQUYNE-UHFFFAOYSA-N 456.568 2.889 0 40 JFAB Cc1ccc(Cn2nc(C)c(/C=C/C(=O)OCC(=O)N3C[C@@H](C(N)=O)Oc4ccccc43)c2C)cc1 14704866 SWZDQECTDNYRQX-BYUVYSIJSA-N 488.544 2.693 0 40 JFAB Cc1nn(C)c2nc(-c3ccco3)cc(C(=O)N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)c12 14899324 BXFYHBUPBQZJIN-UHFFFAOYSA-N 483.525 2.823 0 40 JFAB CCc1cccc2c1NC(=O)[C@@]21N[C@H](CCSC)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 15959285 OZPDLDAFYHUBIS-XCBFCAQUSA-N 463.603 2.965 0 40 JFAB biogenic NS(=O)(=O)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)cc1 16778264 DIUBDMSRZWPWPA-UHFFFAOYSA-N 455.521 2.822 0 40 JFAB C[C@@H](C(=O)Nc1nc(-c2ccc3c(c2)N(C)C(=O)CO3)cs1)N1C(=O)c2ccccc2C1=O 19796429 ZGPUJXSAFHYECY-LBPRGKRZSA-N 462.487 2.789 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2ccccc2Cl)S(C)(=O)=O)cc1 19856279 LFMAPSRFCKFGOK-UHFFFAOYSA-N 474.004 2.775 0 40 JFAB CC[C@H](C)NC(=S)N(CCCN1CCOCC1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O 20081373 YJMTWGGUEVOQNY-KRWDZBQOSA-N 476.643 2.743 0 40 JFAB CCCN(CC(=O)NCC1(N2CCOCC2)CCCCC1)CC(=O)Nc1ccc(F)c(F)c1F 21580003 NPXGTKNNZPKULK-UHFFFAOYSA-N 484.563 2.906 0 40 JFAB CCCn1nnnc1NC(=S)NC(=O)c1cc(Br)cc(Br)c1OC 22714204 NNDGVQOZTFHZCT-UHFFFAOYSA-N 478.170 2.744 0 40 JFAB C[C@@]1(C2CC2)NC(=O)N(CN2CCN(S(=O)(=O)c3ccc(C4CCCCC4)cc3)CC2)C1=O 23731713 BQOCGDGZAABNNO-DEOSSOPVSA-N 474.627 2.719 0 40 JFAB C[C@H]1CN(S(=O)(=O)N2CCN(c3nc(-c4ccccc4)c4ccccc4n3)CC2)C[C@@H](C)O1 26776628 YHELUFIHGMBKNG-KDURUIRLSA-N 467.595 2.773 0 40 JFAB COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)C[C@@]3(O)OC[C@@]4(C)O[C@@]5(OC)CC[C@](C)([C@@H]1C2)[C@]43O5 36378989 UEVWVMGTABEFID-PZCZTKBTSA-N 488.533 2.751 0 40 JFAB biogenic,in-vitro O=C(CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)Nc1ccccc1C(=O)NC1CC1 36440937 ZPAOKYUTLSYQLW-UHFFFAOYSA-N 492.601 2.677 0 40 JFAB Cc1cccc(-c2noc(-c3cccn4c(=O)n(CC(=O)NCc5ccc6c(c5)OCO6)nc34)n2)c1 67218857 RHXVYAFIJJBFEY-UHFFFAOYSA-N 484.472 2.567 0 40 JFAB C[C@H](OC(=O)[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)[C@H](O)CO 81990573 LGJUQORSIRVXFT-MTNREXPMSA-N 459.539 2.986 0 40 JFAB Cc1ccc(NC(=O)CN2CCN(CC(=O)NCc3ccccc3)CC2)cc1Br 95947124 OYLXFQWZJKPWPI-UHFFFAOYSA-N 459.388 2.630 0 40 JFAB C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 225662397 OVPOCYDLWJKATC-KRWDZBQOSA-N 495.623 2.663 0 40 JFAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C 225715640 WBBNEYHUQIKUFH-NRFANRHFSA-N 492.617 2.771 0 40 JFAB COc1ccc(CCNC(=O)[C@H]2CN(C)C[C@H]2c2cccc(CNC3CCNCC3)c2)cc1 257210527 BUZPVONLJJAISX-UIOOFZCWSA-N 450.627 2.541 0 40 JFAB Cc1cc(C)nc(NCCC(=O)N2CCC[C@@H]2c2ccnc3c(C(=O)NC4CCCC4)cnn23)n1 257219016 DFGNMEIZPFVOJM-HXUWFJFHSA-N 476.585 2.974 0 40 JFAB COc1ccc(CN(C)[C@H]2[C@H](NC(=O)Cc3ccncc3)C[C@@H](Oc3cccc(F)c3)[C@@H]2O)cc1 257324509 WPAQUDZZGXZGSK-KAHCWPQKSA-N 479.552 2.969 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC(C)C)cc1 260737350 MEGOHCLLJYCEMJ-HXUWFJFHSA-N 459.612 2.600 0 40 JFAB O=C(CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)NCCN1CCOCC1 408613343 WLKUKSAFMZCEAF-UHFFFAOYSA-N 472.394 2.637 0 40 JFAB CCCC[C@@H](C(=O)OCC(=O)Nc1ccc(NC(C)=O)cc1)N1C(=O)c2ccccc2C1=O 408667290 SJQLKQJPWOEHQJ-FQEVSTJZSA-N 451.479 2.982 0 40 JFAB O=C1N[C@H]2C[C@@H](C(=O)NC[C@@H]3CCC[C@@H](CCOc4ccccc41)O3)N(Cc1cccs1)C2 514287608 QHDCVACSUHEINH-OZIGNCPNSA-N 469.607 2.957 0 40 JFAB Cc1cnc(Nc2cccc(C3CCN(C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C(=O)NCCO)CC3)n2)s1 585262556 FBXSMNMQLXORFC-HXHBTQRASA-N 481.622 2.843 0 40 JFAB CC(=O)N1CCN(Cc2cccc(OCCN(C)C)c2)C[C@](O)(COc2ccc(C)c(F)c2)C1 585283100 PTJALRWGIKDKIY-AREMUKBSSA-N 473.589 2.549 0 40 JFAB COc1ccc(OC)c(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)c1 3373213 CIBLGCNQUXHFFJ-UHFFFAOYSA-N 464.430 2.889 0 40 JFAB Cc1ccc(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1C 3530383 XXCZXVWEPVZENS-UHFFFAOYSA-N 450.944 2.647 0 40 JFAB COc1ccc2cc(CN(CCCO)S(=O)(=O)c3ccc(Br)cc3)c(=O)[nH]c2c1 6282761 SGKNSWCRISNFRY-UHFFFAOYSA-N 481.368 2.873 0 40 JFAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)s2)cc1 8587981 UDTMMXYIMMQAKA-UHFFFAOYSA-N 461.544 2.749 0 40 JFAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)OCC(=O)Nc2ccccc2)C(C)C)c1 8687243 YONGQXAWEUHFBF-QFIPXVFZSA-N 489.594 2.653 0 40 JFAB CC(=O)NCCc1ccc(C(=O)COC(=O)[C@@H](CC(C)C)N2C(=O)c3ccccc3C2=O)cc1 8777768 VKIRULIYZGYCKH-JOCHJYFZSA-N 464.518 2.802 0 40 JFAB CCOc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCN(C(=O)[C@@H](N)C(C)C)CC2)cc1 8914914 VHIDFDZYOIBXMK-DQEYMECFSA-N 494.636 2.973 0 40 JFAB Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)Nc3ccc4c(c3)ncn4C3CCCCC3)ccc21 9129732 ZKHHPXBDASWYKZ-UHFFFAOYSA-N 467.551 2.893 0 40 JFAB COc1ccc(C)cc1-n1nnnc1S[C@H](C)C(=O)Nc1ccc(N2CCOCC2)cc1 9221219 NWOZHWMNYQGXDR-MRXNPFEDSA-N 454.556 2.935 0 40 JFAB COc1cccc(NC(=O)COC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)c1 9283434 NECAEBUHFOACIV-UHFFFAOYSA-N 451.456 2.868 0 40 JFAB Cc1ccc(/C=C/C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)o1 9283760 QMSNRDIHZKOBOV-PKNBQFBNSA-N 468.531 2.831 0 40 JFAB Cc1ccc(NC(=O)[C@H](C)N2CCC(C(=O)c3ccccc3)CC2)cc1S(=O)(=O)N1CCOCC1 9389986 UWBPRWWRHMMIKX-FQEVSTJZSA-N 499.633 2.938 0 40 JFAB O=C(Cc1ccc(Cl)cc1)N[C@@H](Cc1ccccc1)C(=O)N1CCC2(CC1)NCCc1[nH]cnc12 9410160 MUQOEFGRYAQYPT-QHCPKHFHSA-N 492.023 2.997 0 40 JFAB O=C(CSc1nncn1-c1ccccc1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 9514912 XJFYZPXHGPHUMJ-LFIBNONCSA-N 469.592 2.504 0 40 JFAB CCN(C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 9662322 RWFYAKPEYFWQQJ-SFHVURJKSA-N 471.604 2.573 0 40 JFAB Cc1cc(F)ccc1S(=O)(=O)N1CCCC[C@@H]1CCNC(=O)C(=O)NCc1ccccc1F 9750087 LRTZCHAMBWCFLB-LJQANCHMSA-N 479.549 2.639 0 40 JFAB CN(c1ccc(-c2csc(NC(=O)[C@@H]3CC(=O)N(Cc4ccco4)C3)n2)cc1)S(C)(=O)=O 9813851 BZYQPUPADNHGFN-OAHLLOKOSA-N 474.564 2.786 0 40 JFAB C[C@H](NC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)c1ccc(S(C)(=O)=O)cc1 10909210 BIVYUUDRHBJAEC-ZDUSSCGKSA-N 496.515 2.640 0 40 JFAB O=C(N/C(=C\c1ccc2c(c1)OCO2)C(=O)N1CCOCC1)c1ccccc1Br 12659310 IGSTVQANNBVILI-BOPFTXTBSA-N 459.296 2.808 0 40 JFAB CC[C@@H](C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12)C(=O)NCCOC 12887703 YFBJUDWSYFDFDE-SLCGYIOCSA-N 488.588 2.931 0 40 JFAB biogenic COc1ccc(C2(CN3C(=O)N[C@@H](CCC(=O)NCc4cccc(OC)c4)C3=O)CCOCC2)cc1 12898405 PJRKEARQFQKLIT-QHCPKHFHSA-N 495.576 2.769 0 40 JFAB biogenic O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)Nc1ccc(OC(F)F)c(Cl)c1 12934697 QFSCMUWZVWJPPW-UHFFFAOYSA-N 461.874 2.526 0 40 JFAB COc1ccc(C2=NN(C(=O)CN3Cc4ccccc4C[C@H]3C(N)=O)[C@H](c3ccco3)C2)cc1 13164311 NEOSAIYHMGDROR-GOTSBHOMSA-N 458.518 2.878 0 40 JFAB CC(C)[C@H](C(=O)NCc1ccco1)N(Cc1ccccc1)C(=O)CNS(=O)(=O)c1ccccc1 13503340 MPMWTVZIFXSMJR-XMMPIXPASA-N 483.590 2.928 0 40 JFAB COc1ccc(-c2cc3ccc4c(c3oc2=O)CN([C@H]2CCS(=O)(=O)C2)CO4)c(OC)c1 13733042 VOCXGGFVJKRLLC-HNNXBMFYSA-N 457.504 2.816 0 40 JFAB biogenic CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccco2)c1 14773479 JCFWVSFULBMLOJ-GOSISDBHSA-N 488.591 2.911 0 40 JFAB CN(CC(=O)NC(=O)Nc1ccc2c(c1)OCO2)CC(=O)Nc1ccc(OC(F)(F)F)cc1 14934087 RBDJNLJFPZKCQD-UHFFFAOYSA-N 468.388 2.533 0 40 JFAB O=C(COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)Nc1ccc2c(c1)OCCCO2 15184738 LMMGLVBEWZZDNR-UHFFFAOYSA-N 486.502 2.715 0 40 JFAB C[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccc(S(C)(=O)=O)cc1 15197150 DCRNDGTWKGFSDZ-INIZCTEOSA-N 450.582 2.756 0 40 JFAB C[C@H](NC(=O)[C@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1)c1ccc(S(N)(=O)=O)cc1 17852506 CBVDGWUJEZDKCQ-JSGCOSHPSA-N 455.458 2.583 0 40 JFAB O=C(CN1CCN(CC(=O)Nc2ccc(F)cc2)CC1)NCC1(N2CCCCC2)CCCCC1 22791260 VMDHOPCOLUCWFW-UHFFFAOYSA-N 473.637 2.687 0 40 JFAB CCN(CC)S(=O)(=O)c1cc(C(=O)N2C[C@H](C(=O)N(C)C)Oc3ccccc32)ccc1C 32810509 IQGZPVHWIQJNRF-HXUWFJFHSA-N 459.568 2.522 0 40 JFAB C[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)NC[C@H]2CCCO2)c1)c1ccc2c(c1)NC(=O)CO2 33118716 PDBMYSSJAGIEAH-XJKSGUPXSA-N 493.969 2.619 0 40 JFAB Cc1ccccc1Cn1c(N2CCN(Cc3cccc(Cl)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C 56952628 YVLPKCIRCBXAQO-UHFFFAOYSA-N 478.984 2.756 0 40 JFAB CCOc1ccccc1N1CCN(CC2=C(C(=O)OC)[C@H](c3ccccc3)NC(=O)N2)CC1 57414268 SQXLMGRHLBWZJH-QHCPKHFHSA-N 450.539 2.689 0 40 JFAB CC(C)(C)OC(=O)N1CCC[C@@H]1[C@@H]1CCCCN1CC(=O)Nc1ccc(S(N)(=O)=O)cc1 62580418 AKPZRJVBLJKEAG-RBUKOAKNSA-N 466.604 2.527 0 40 JFAB CCn1nnc2cc(C(=O)NCc3cccc(S(=O)(=O)NCc4cccc(F)c4)c3)ccc21 72005194 RBTGYIJECCEYJQ-UHFFFAOYSA-N 467.526 2.999 0 40 JFAB COCc1cc(=O)c(O)c([C@@H](CC(=O)N2CCOCC2)c2cc3ccccc3n(CC(C)C)c2=O)o1 96231018 IUDKDTAMIKQFIG-FQEVSTJZSA-N 496.560 2.844 0 40 JFAB O=C(NCCN1C(=O)S/C(=C/c2ccc(F)cc2)C1=O)[C@H]1CC(=O)N(Cc2ccco2)C1 97674614 MKKNMXPVTRLGBP-ZNBBLSJYSA-N 457.483 2.620 0 40 JFAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCCc3cc(S(C)(=O)=O)ccc32)C1=O 106177148 FDOTXZPNMLCTDK-SANMLTNESA-N 491.569 2.990 0 40 JFAB O=C(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(N2CCOCC2)cc1 224385178 JUHRDITVQDUPSZ-UHFFFAOYSA-N 473.595 2.507 0 40 JFAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 224649576 WCWPCIJMVXLHJT-OAQYLSRUSA-N 485.606 2.719 0 40 JFAB Cc1ccc(NC(=O)Cc2cccc(Br)c2)cc1S(=O)(=O)N1CCN(C)CC1 225622595 VDBJCCYJDSDLBD-UHFFFAOYSA-N 466.401 2.875 0 40 JFAB CS(=O)(=O)N(CC(=O)NCCSc1nc(-c2ccccc2)n[nH]1)Cc1ccc(Cl)cc1 226049997 GGGRCQGDIJOPAS-UHFFFAOYSA-N 480.015 2.795 0 40 JFAB CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1cc2cc(C)ccc2nc1O)C[C@H]1CCCO1 253500441 OFKDRUABGYQCHL-TZIWHRDSSA-N 468.558 2.931 0 40 JFAB Cc1ccc2nccc(N3CCC[C@@](O)(CN(C)C(=O)c4ccc(OCC(=O)O)cc4)C3)c2n1 257324195 WNQSNELXBBADGF-RUZDIDTESA-N 464.522 2.505 0 40 JFAB CCCNS(=O)(=O)c1ccc(CCC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)cc1 408581782 ALCQSUYTPWJENA-UHFFFAOYSA-N 462.524 2.519 0 40 JFAB Cc1ccc(Cl)cc1NC(=O)COc1ccc(N2C[C@H](C(=O)NC[C@H](C)O)CC2=O)cc1 408614816 IJWSNIAQGKVRER-JKSUJKDBSA-N 459.930 2.516 0 40 JFAB O=C(c1cnn2ccccc12)N1CCO[C@@]2(C1)C(=O)N(Cc1cccnc1)C[C@H]2c1ccccc1 1565555480 BFAXFYFUYALFBM-WNCULLNHSA-N 467.529 2.767 0 40 JFAB C[C@@]1(c2ccc(Cl)cc2Cl)NC(=O)N(CC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)C1=O 3595098 HVJPSQRTRKSTFQ-NRFANRHFSA-N 493.303 2.880 0 40 JFAB CCOC(=O)N[C@](Nc1ccc([C@](O)(C(=O)OC)C(F)(F)F)cc1)(C(=O)OCC)C(F)(F)F 4047832 YOVSDANCGBAGDF-JKSUJKDBSA-N 490.353 2.589 0 40 JFAB COc1ccc(N2CCCn3c2nc2c3c(=O)n(Cc3ccc(F)cc3)c(=O)n2C)c(OC)c1 8468784 XGJXSNJVOZESAT-UHFFFAOYSA-N 465.485 2.643 0 40 JFAB CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)C[C@](O)(c1ccccc1)C(F)(F)F)n2CC 8745103 JVZMKWCGZCKFLZ-NRFANRHFSA-N 482.459 2.590 0 40 JFAB CCCn1c(N)c(C(=O)CSc2nc3ccccc3c(=O)n2[C@@H](C)c2ccccc2)c(=O)[nH]c1=O 9128488 DKFKIIRZBXTYNY-HNNXBMFYSA-N 491.573 2.823 0 40 JFAB Cc1ccc(-c2nnc(SCC(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3Cl)n2N)cc1 9373527 WSOMOXAWYFDTNQ-UHFFFAOYSA-N 481.003 2.602 0 40 JFAB CC[C@H](C)[C@H](NC(=O)c1cn(CC)c2cc3c(cc2c1=O)OCO3)C(=O)NCc1ccccn1 9418566 KTZCLECKOAJVRW-NYHFZMIOSA-N 464.522 2.606 0 40 JFAB COCCCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)S(=O)(=O)/C=C/c1ccccc1 9493574 UUQURJHZKLWYLA-XDHOZWIPSA-N 473.595 2.801 0 40 JFAB C[C@H](Nc1ccc(Br)cc1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 9723473 UGDJNEBDJTZLTK-AWEZNQCLSA-N 468.373 2.909 0 40 JFAB COc1ccc(NC(=O)CN2CCCSc3ccccc32)cc1S(=O)(=O)N1CCOCC1 9724993 MAQGKONWFZVOHI-UHFFFAOYSA-N 477.608 2.657 0 40 JFAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccc2c(c1)OCCO2 9728356 CERVRISFZJDNLP-MRXNPFEDSA-N 488.562 2.507 0 40 JFAB COc1ccc(C2=NN(c3nc(-c4c(N)n(C)c(=O)n(C)c4=O)cs3)[C@H](c3ccco3)C2)cc1 9728987 PYAPAUAEABTRIT-KRWDZBQOSA-N 478.534 2.747 0 40 JFAB CCOc1cc([C@H]2c3c(-c4ccc(OC)c(OC)c4)nnc(O)c3Nc3nnnn32)ccc1O 10297296 RFBKEEIBDKJBIR-FQEVSTJZSA-N 463.454 2.652 0 40 JFAB Cc1cccc(N2CCN(C(=O)COC(=O)COc3ccc4c(C)cc(=O)oc4c3)CC2)c1 10557660 AYVDIOULOYLCFF-UHFFFAOYSA-N 450.491 2.681 0 40 JFAB CCOC(=O)N1CCN(C(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2)CC1 11309145 VAPXJTVDQSPQBS-UHFFFAOYSA-N 452.540 2.722 0 40 JFAB NC(=O)[C@H]1CN(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2F)c2ccccc2O1 11454390 IJIMLUQFDMIAFP-OAQYLSRUSA-N 490.516 2.896 0 40 JFAB CCCCOc1ccc(C(=O)N2CCNC(=O)[C@@H]2CC(=O)OCCOc2ccccc2)cc1 12137468 DEJNSGKNUMDKHW-QFIPXVFZSA-N 454.523 2.818 0 40 JFAB CCn1c(CCC(=O)Nc2ccccc2C(=O)NC2CC2)nc2cc(S(=O)(=O)N(C)C)ccc21 12525412 CMJJFATXYOUECB-UHFFFAOYSA-N 483.594 2.770 0 40 JFAB CCCn1c(CCC(=O)N2CCC3(CC2)OCCO3)nc2cc(S(=O)(=O)N3CCCC3)ccc21 12544398 LXKVBABKKJBUPC-UHFFFAOYSA-N 490.626 2.529 0 40 JFAB O=S(=O)(Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)c1ccc2c(c1)OCCO2 12551269 PLLXUERJRXQSBA-UHFFFAOYSA-N 458.945 2.697 0 40 JFAB Cc1ccc(C(=O)Nc2nnc(Cc3ccccc3)s2)cc1S(=O)(=O)N1CCOCC1 12679237 PMEJSQMKMWJXAP-UHFFFAOYSA-N 458.565 2.711 0 40 JFAB CN1C(=O)c2ccc(NC(=O)C3CCN(S(=O)(=O)c4ccccc4C(F)(F)F)CC3)cc2C1=O 12762882 POBPLNQDGSVVCV-UHFFFAOYSA-N 495.479 2.971 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)c3cc(C)sc3C)CC2)cc1 12949227 QFVWHTFLURLPJD-UHFFFAOYSA-N 450.582 2.870 0 40 JFAB CCOC(=O)c1c(C)[nH]c(C(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1C 13016326 NMPFZEFOJUXAQF-UHFFFAOYSA-N 481.553 2.592 0 40 JFAB CC(=O)c1ccc(OC[C@H](O)CN2CCN(S(=O)(=O)c3c(C)c(C)cc(C)c3C)CC2)cc1 13109428 SANALZHXOJPQAE-HSZRJFAPSA-N 474.623 2.869 0 40 JFAB CCS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCCCC1)c1ccc2c(c1)OCCO2 14401664 XRDRYFVWVAANBV-UHFFFAOYSA-N 487.578 2.879 0 40 JFAB O=C(NCCc1c[nH]c2ccccc12)[C@H]1[C@H]2C=C[C@]3(CN(Cc4ccc5c(c4)OCO5)C(=O)[C@H]13)O2 15894185 UTEXEVRNNFJJAJ-VHENIMGFSA-N 471.513 2.538 0 40 JFAB biogenic O=C(Cc1cc(Cl)c2c(c1)OCCCO2)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 16231504 CVUCLQKPIGMHBM-UHFFFAOYSA-N 484.933 2.843 0 40 JFAB COc1cn(CC(=O)NCc2ccc(F)cc2)c(CN2CCN(c3ccc(F)cc3)CC2)cc1=O 16974570 TTYSOGYINQNJAJ-UHFFFAOYSA-N 482.531 2.774 0 40 JFAB CCn1c(SCc2ncc(Cl)n2C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 18032391 ULXDBPTUSMOQQR-UHFFFAOYSA-N 455.993 2.756 0 40 JFAB O=C(COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)Nc1cccc2nsnc12 19077422 ITRYFPUYSLDZJP-UHFFFAOYSA-N 479.495 2.864 0 40 JFAB CCn1c2ccccc2c2cc(NC(=O)[C@@H](C)N3CCN(CC(=O)NCCCOC)CC3)ccc21 22783011 PKEVVLMHTQKGDX-HXUWFJFHSA-N 479.625 2.912 0 40 JFAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCCN3CCN(C)CC3)ccc2C)c(C)c1 22934778 UEALDPKPBHFTCO-UHFFFAOYSA-N 458.628 2.780 0 40 JFAB Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)NCCN2CCN(c3ccccc3)CC2)cc1 23172196 KOMXMBKZUUHELI-DEOSSOPVSA-N 472.655 2.626 0 40 JFAB CCCCn1c(CCC(=O)NCc2ccc(OC)cc2)nc2c1c(=O)[nH]c(=O)n2CCCC 24749717 RVGYFRZHIOKGAG-UHFFFAOYSA-N 455.559 2.744 0 40 JFAB O=C(Nc1ccc2c(c1)OCCO2)c1ccccc1NC(=S)NCCCN1CCOCC1 25285473 QQDBPZFLDWTWIN-UHFFFAOYSA-N 456.568 2.719 0 40 JFAB O=C(NCC(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1)c1sc2ccccc2c1Cl 26983664 NDAWYAQSSNALSI-UHFFFAOYSA-N 495.985 2.957 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3ccc(C(C)=O)cc3)CC2)NC(=O)N[C@@H]1c1cccs1 27346853 ATCVTYYGGOBYOZ-JOCHJYFZSA-N 468.579 2.944 0 40 JFAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCN(C(=O)Nc3ccc(F)cc3)CC2)c1 30258939 HFABEVLXVDMJOW-UHFFFAOYSA-N 468.938 2.719 0 40 JFAB COc1ccc2c(=O)c(C(=O)N3CCN(S(=O)(=O)c4c(C)cc(C)cc4C)CC3)c[nH]c2c1 32928324 IDPVMQKTGSERKX-UHFFFAOYSA-N 469.563 2.609 0 40 JFAB COc1cc(NC(=O)CSc2nnc3c(=O)n(-c4cccc(F)c4)ccn23)cc(OC)c1 46046915 BICRUKFSGGYNKS-UHFFFAOYSA-N 455.471 2.767 0 40 JFAB CCOC(=O)C1=C(CN2CCC(NC(=O)OC(C)(C)C)CC2)NC(=O)N[C@@H]1c1ccccc1 57414348 KYRKQEOHYXPSPV-HXUWFJFHSA-N 458.559 2.847 0 40 JFAB COC(=O)c1cc(S(=O)(=O)Nc2cnn(Cc3cccnc3)c2)ccc1Br 58209174 QEKWBBTYEPVDKP-UHFFFAOYSA-N 451.302 2.676 0 40 JFAB Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)N2CCN(C(=O)Cc3ccccn3)CC2)cc1 58292255 BARGDYHBMMTIMH-UHFFFAOYSA-N 450.568 2.615 0 40 JFAB CCOc1cc(CNC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)ccc1OC 223174201 RZHKXIAQGGKRJE-UHFFFAOYSA-N 478.567 2.728 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 223858908 XFAQRBVYYWBELF-KRWDZBQOSA-N 479.574 2.544 0 40 JFAB COc1cccc(-c2noc(CNC(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)n2)c1 225541752 FZTSVTVMRMJQNA-INIZCTEOSA-N 474.514 2.601 0 40 JFAB COc1cc(CN(C)C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc(OC)c1OC 226081693 DRHFLRSUXLLQJJ-KRWDZBQOSA-N 480.558 2.911 0 40 JFAB CCCN1C(=O)CO[C@@H](C(=O)NS(=O)(=O)c2ccccc2Br)[C@H]1c1ccccc1 257200949 AFLQVVQVESBSOA-RTBURBONSA-N 481.368 2.633 0 40 JFAB CC(C)c1nccn1-c1cccc([C@H]2CCCN2C(=O)CCCC(=O)N2CCNC(=O)C2(C)C)n1 257222581 DTVRDXAIHCYWEM-HXUWFJFHSA-N 480.613 2.962 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc4c(c3)OCCO4)c(=O)n2[C@H]1c1cccs1 687959 ASDXSYUHAXXSBZ-SQWSFHKJSA-N 468.556 2.631 0 40 JFAB CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1ccco1)Cc1cc2cc(OC)ccc2[nH]c1=O 1374473 SFJPZEIVOSICQS-NRFANRHFSA-N 480.525 2.833 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3O)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 3667269 CKWSLPZSVZOLTK-BYHQVZLYSA-N 498.944 2.886 0 40 JFAB COC(=O)c1ccccc1NC(=S)N1CCN(C(=S)Nc2ccccc2C(=O)OC)CC1 8781229 LQHOCJHBAAIACD-UHFFFAOYSA-N 472.592 2.971 0 40 JFAB COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)NC(C)=O)cc1 8832988 SDRTVOIJDUTMSR-UHFFFAOYSA-N 476.363 2.954 0 40 JFAB Cc1ccc(NC(=O)CS[C@H](C)C(=O)OCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)cc1 9396345 TVROHLOFYISGGO-OAHLLOKOSA-N 487.534 2.718 0 40 JFAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)CN(C)S(=O)(=O)c2cccs2)cc1 9467240 UODPUAVRVIMSAV-UHFFFAOYSA-N 493.632 2.828 0 40 JFAB O=C(CN1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O)NC[C@H]1COc2ccccc2O1 9683481 JMLPOAVPUQQDDW-IDISGSTGSA-N 471.513 2.633 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H](C)Oc3ccc(Br)cc3)CC2)cc1 9748570 RSPYBRYRKZBTDB-OAHLLOKOSA-N 483.384 2.758 0 40 JFAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CN1C(=O)N[C@](C)(C2CC2)C1=O 9779138 JBNAWNSCCVDSNH-XMMPIXPASA-N 466.494 2.615 0 40 JFAB O=C1C[C@H](NCCCCCCCN[C@H]2CC(=O)N(c3ccccc3)C2=O)C(=O)N1c1ccccc1 9851483 RGLJLKSNXYEGNC-GOTSBHOMSA-N 476.577 2.780 0 40 JFAB CCOc1ccc(Br)cc1S(=O)(=O)NCc1ccc(Cn2cncn2)cc1 10219893 AOTWMNQTHJIFBJ-UHFFFAOYSA-N 451.346 2.966 0 40 JFAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)[C@@H](C)N(c2cc(C)ccc2C)S(C)(=O)=O)c1 10359426 XQUDKESTSGGTHS-OAHLLOKOSA-N 462.524 2.670 0 40 JFAB C[C@@H]1CCc2sc(C(=O)OCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2C1 10437323 NPKZFRYCBQBYFZ-OAHLLOKOSA-N 478.592 2.689 0 40 JFAB CCOC(=O)C1CCN(C(=O)[C@@H](C)OC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)CC1 11476300 FVFPJKZTRZMUIP-GOSISDBHSA-N 494.610 2.517 0 40 JFAB COc1ccc(S(=O)(=O)c2c(C)cc(C)n(CC(=O)Nc3ccc(OC)cc3OC)c2=O)cc1 12415759 VPOWIQYZYVFQKM-UHFFFAOYSA-N 486.546 2.962 0 40 JFAB COc1ccc(C[C@H](NC(C)=O)C(=O)NC2CCN(C(=O)Nc3ccccc3F)CC2)cc1OC 13085445 BXFYGZHODXSSFN-NRFANRHFSA-N 486.544 2.703 0 40 JFAB COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)c(Br)cc1OCC(=O)O 13635692 CJELNMKISFKFHO-APSNUPSMSA-N 461.293 2.691 0 40 JFAB NC(=O)C1CCN(c2oc(-c3ccccc3)nc2S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 13725546 CZMXMOJXUIWLDL-UHFFFAOYSA-N 469.519 2.647 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)Nc2nc(CC(=O)Nc3ncc(C)s3)cs2)cc1 13730712 SZRIJNFKMYQQCO-UHFFFAOYSA-N 451.555 2.848 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCc1nc2ccccc2c(=O)[nH]1 15316348 VIFSPCYYGDKFOT-UHFFFAOYSA-N 454.552 2.977 0 40 JFAB CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)Cc1nc2sc3c(c2c(=O)[nH]1)CCC3 16051183 QJRPZAYSRUXMJR-UHFFFAOYSA-N 467.551 2.749 0 40 JFAB COC[C@@H](C)NC(=O)c1cc(-c2ccc(F)cc2)nc2c1c(C)nn2[C@@H]1CCS(=O)(=O)C1 16992716 NCSPERWTRXHBAE-CXAGYDPISA-N 460.531 2.670 0 40 JFAB O=C(NCc1ccccc1CS(=O)(=O)N1CCOCC1)N1CCN(c2ccccc2Cl)CC1 17114467 SJCKWIKGFRKQIN-UHFFFAOYSA-N 493.029 2.534 0 40 JFAB CCn1c(CCC(=O)Nc2nc3ccccc3[nH]2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 17303815 YEVORHWTKZOPCM-UHFFFAOYSA-N 482.566 2.525 0 40 JFAB CCn1c(SCC(=O)N2CCN(C)CC2)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C 19840684 XPWUMNHSXWBIRX-FQEVSTJZSA-N 458.632 2.600 0 40 JFAB COc1ccc(Cl)cc1Nc1nc(N)nc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)n1 19899239 SDYWNGAXUBBFLB-UHFFFAOYSA-N 483.960 2.906 0 40 JFAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(C(N)=O)cc2)cc1Cl 20006388 CIOGGBOWEHNCSE-HXUWFJFHSA-N 487.965 2.976 0 40 JFAB CC1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)cc2)CC1 20081440 WDRPYPJFTNYDPJ-UHFFFAOYSA-N 477.652 2.614 0 40 JFAB CCN(Cc1ccc(Br)s1)C(=O)CSc1nnc(C2CC2)n1CCC(N)=O 22407347 QLKXMKRLSNFBOO-UHFFFAOYSA-N 472.434 2.996 0 40 JFAB CC(C)N1C(=O)C(=O)N(CN(Cc2nnc(-c3ccccc3Br)o2)C2CC2)C1=O 23846475 NGNLYSWVJNDXQL-UHFFFAOYSA-N 462.304 2.620 0 40 JFAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CCN(C[C@H]3CCCO3)CC2)cc1 32987920 VFVDWTXGVPACGG-JOCHJYFZSA-N 457.596 2.839 0 40 JFAB C[C@H](OC[C@@H](O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccc(Cl)cc1 33014992 NZUJNWIROWTAHF-PXNSSMCTSA-N 497.013 2.556 0 40 JFAB O=C(O)Cn1cc([C@@H](C(=O)O)N2CCN(Cc3ccccn3)CC2)c2ccc(Br)cc21 36359578 OJWLDIFPTZYIEO-NRFANRHFSA-N 487.354 2.827 0 40 JFAB COc1cc2c(cc1OC)CC(=O)N(CCCNC[C@H]1Cc3cc(OC)c(OC)cc31)CC2 38734073 NMQMGNXUIKUPAF-HXUWFJFHSA-N 454.567 2.968 0 40 JFAB in-vitro CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1cn(-c2ccc(Br)cc2)nc1C(=O)O 71195283 HDLGMWYUMUJIHM-AWEZNQCLSA-N 465.329 2.689 0 40 JFAB CC(C)OC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)O 77287091 AENRMBPCEXBKLS-OFAXGOBFSA-N 452.551 2.956 0 40 JFAB in-vitro O=C(COc1ccccc1)Nc1ccc(S(=O)(=O)N2C[C@@H]3C[C@@H](C2)Cn2c3cccc2=O)cc1 100820026 YTZHNUPTEJUHEE-OALUTQOASA-N 479.558 2.674 0 40 JFAB COc1ccc(N2C(=O)C[C@@H](N3CCN(Cc4ccc(Br)s4)CC3)C2=O)cc1 101490543 VFDYUYKQJLPDBG-QGZVFWFLSA-N 464.385 2.969 0 40 JFAB CCOC(=O)Nc1ccc2c(COC(=O)CCN3C(=O)[C@H]4CCCC[C@H]4C3=O)cc(=O)oc2c1 102127916 YVQUFUKRWZIBHS-HDICACEKSA-N 470.478 2.970 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O 222781310 PYQZTZDYMGXYNF-KRWDZBQOSA-N 466.003 2.655 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(C)(=O)=O 223120098 XHMUKECKTJDTDC-IBGZPJMESA-N 451.976 2.659 0 40 JFAB O=C(NCc1ccc(CN2CCCCC2)cc1)c1ccc(CS(=O)(=O)N2CCOCC2)cc1 224526859 VLIHSNYQYBXBAL-UHFFFAOYSA-N 471.623 2.765 0 40 JFAB C[C@H](C(=O)NCc1cccc(CN2CCCCC2)c1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 224669888 AKGQMQPKKCNPNX-LJQANCHMSA-N 487.622 2.915 0 40 JFAB CSc1ccc(S(=O)(=O)NCc2ccccc2CN2CCCC2)cc1C(=O)N1CCOCC1 224784906 HOHVAPAQDRCCLM-UHFFFAOYSA-N 489.663 2.955 0 40 JFAB Cc1cccc(CN(C(=O)CN(c2ccccc2F)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1 225503228 USZMRSFEINCKQK-SFHVURJKSA-N 463.575 2.842 0 40 JFAB COc1cccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 225523098 VZIXPFFASFLZSU-IBGZPJMESA-N 475.611 2.712 0 40 JFAB Cc1cc(NC(=O)CN2CCO[C@@H](c3cc(CCOc4ccc(Cl)cc4)n(C)n3)C2)nn1C 257341737 ZLTMRPLBHQHFAD-OAQYLSRUSA-N 472.977 2.749 0 40 JFAB CCN1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2Cl)CC1 408593115 MNDDZHNUWRLXGV-UHFFFAOYSA-N 451.976 2.992 0 40 JFAB COc1ccc(S(=O)(=O)N(CC(=O)NCCCn2ccnc2)Cc2ccccc2)cc1C 408624373 SWYVDAIDJXSOFB-UHFFFAOYSA-N 456.568 2.598 0 40 JFAB Cc1c(Br)ccc(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)c1C 408668115 UUVVWZWNBMDLOR-JELDOXETSA-N 477.355 2.967 0 40 JFAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(C(N)=O)cc2)C1 408701073 QXCXXZBAIKSYOO-GOSISDBHSA-N 459.568 2.957 0 40 JFAB COC(=O)c1cc(C(=O)OC)cc(-c2ccc([C@@H]3CC(=O)Oc4cc(C)n(C)c(=O)c43)o2)c1 524730050 SWUCJOGNGJLLLZ-INIZCTEOSA-N 451.431 2.968 0 40 JFAB biogenic COc1ccc(N2C(=O)N[C@@H](CCC(=O)N[C@@H]3CCc4cc(OC)c(OC)cc43)C2=O)cc1 524730087 VMQIXXROMQASLZ-MOPGFXCFSA-N 453.495 2.721 0 40 JFAB biogenic COC(=O)C[C@@H](c1c(C)nn(-c2ccccn2)c1C)c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O 604419759 XSSNPSGANKLHNP-IBGZPJMESA-N 476.537 2.721 0 40 JFAB CCOC(=O)N1CCN(C(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)CC1 869444 HSHJYICWCGVNIZ-UHFFFAOYSA-N 463.531 2.630 0 40 JFAB COc1ccc(Cl)cc1S(=O)(=O)N1CCN(C(=O)/C=C/c2ccc3c(c2)OCO3)CC1 3355763 PNVUZQGLWRTAPS-XVNBXDOJSA-N 464.927 2.624 0 40 JFAB CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCC[C@H](C)C3)cc2c1 6196847 MZGCCTQYOFRAMY-NBCNXNJRSA-N 452.559 2.914 0 40 JFAB O=C(Cn1nc2n(c(=O)c1=O)CCN2c1ccccc1)Nc1cc(C(F)(F)F)ccc1Cl 8848806 GIDBIWNLAQMDFU-UHFFFAOYSA-N 465.819 2.868 0 40 JFAB CC[C@]1(C)NC(=O)N(CC(=O)c2cc(C)n(-c3c(C)n(C)n(-c4ccccc4)c3=O)c2C)C1=O 8850471 AMXUPPVYIVSDKS-VWLOTQADSA-N 463.538 2.795 0 40 JFAB CCNC(=O)NC(=O)[C@@H](Sc1nnc(CN2CCCCCC2=O)n1CC)c1ccccc1 9056758 SXVIPNZTQIBMGC-IBGZPJMESA-N 458.588 2.880 0 40 JFAB CC(C)CCN1C(=O)c2ccc(C(=O)OCC(=O)N(C)CC(=O)Nc3ccc(F)cc3)cc2C1=O 9119492 PTHHTENFUVJRDK-UHFFFAOYSA-N 483.496 2.722 0 40 JFAB C[C@H](NC(=O)c1cccc(S(=O)(=O)N2c3ccccc3C[C@@H]2C)c1)c1ccc(S(N)(=O)=O)cc1 9448513 OCOKVTCGVFREKP-IRXDYDNUSA-N 499.614 2.965 0 40 JFAB C[C@H]1CCc2sc(-c3nnc(SCC(=O)c4c(N)n(C5CC5)c(=O)[nH]c4=O)o3)cc2C1 9515919 MYXVDSRKHZXTIF-VIFPVBQESA-N 459.553 2.665 0 40 JFAB COC(=O)C1=C(C(=O)c2ccc(Br)cc2)[C@@H](c2ccccc2[N+](=O)[O-])n2nnnc2N1 10231996 OOJXWJVXTDWTIR-MRXNPFEDSA-N 485.254 2.669 0 40 JFAB O=C(Nc1ccc(-n2ccnc2)nc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1 12535038 WIAXKODRNWYTHZ-UHFFFAOYSA-N 496.593 2.531 0 40 JFAB CC[C@H](C)c1ccc(S(=O)(=O)N2CCN(CN3C(=O)CCN(C(C)C)C3=O)CC2)cc1 12568080 GNNUOTLJQFCWSN-SFHVURJKSA-N 450.605 2.527 0 40 JFAB CCn1c(CN(C)Cc2ccccc2N2CCOCC2)nc2cc(S(=O)(=O)N(C)C)ccc21 12603354 IIUOMZQTJADVFV-UHFFFAOYSA-N 471.627 2.775 0 40 JFAB COc1ccc(-c2nnn(CC(=O)N(c3ccccc3F)[C@H](C)C(=O)NC3CCCC3)n2)cc1OC 12701442 AIPQEJLMXGYRRJ-MRXNPFEDSA-N 496.543 2.977 0 40 JFAB C[C@@H](OC(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1)C(=O)Nc1ccc(Oc2ccccc2)cc1 12795450 LLQGEFRHWBFXQA-AEFFLSMTSA-N 499.545 2.515 0 40 JFAB C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(F)c(S(=O)(=O)N4CCC4)c3)cc2)C1 12855796 XRGJDXGCJCJNSZ-MRXNPFEDSA-N 495.598 2.893 0 40 JFAB CC(C)[C@H](CNC(=O)C1CCN(C(=O)c2ccc(Br)cc2)CC1)N1CCOCC1 12998717 YFZOOKPYSNZMNY-FQEVSTJZSA-N 466.420 2.774 0 40 JFAB C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCC(C(=O)N2CCCCCC2)CC1 13128881 LTLGBRZVGTVNFC-HXUWFJFHSA-N 490.670 2.913 0 40 JFAB NC(=O)N[C@H](CC(=O)OCC(=O)NC(=O)NCc1ccco1)c1cccc(Oc2ccccc2)c1 13130543 NMMYSRPMWWXTKG-HXUWFJFHSA-N 480.477 2.741 0 40 JFAB CN(Cc1cnn(Cc2ccccc2)c1)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 14135557 RVSGCEZSMMIWOE-UHFFFAOYSA-N 488.997 2.878 0 40 JFAB O=C(CCNC1=NS(=O)(=O)c2ccccc21)NCCCCCc1nc(-c2cccs2)no1 14229094 OYVBJRYLNYHKFX-UHFFFAOYSA-N 473.580 2.756 0 40 JFAB CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cccc(-n2cnnn2)c1 14864157 WPLGAGQTAWMIGG-UHFFFAOYSA-N 470.555 2.876 0 40 JFAB CN(C)c1cc(Cl)c(S(=O)(=O)N(C)C)cc1C(=O)N[C@@H]1CCN(C)[C@@H]2CCCC[C@@H]12 15080169 DFHQULLQMGVPFE-BMGDILEWSA-N 457.040 2.649 0 40 JFAB C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)OCC(=O)c3ccc4c(c3)OCCCO4)c2)C[C@@H](C)O1 19352143 BEKJGBHIFOISFZ-IAGOWNOFSA-N 489.546 2.686 0 40 JFAB Cc1ccc(N(Cc2nnc(SCC(=O)N3CCc4ccccc43)n2C)S(C)(=O)=O)cc1 19925867 SNXUFMVWSDTCHA-UHFFFAOYSA-N 471.608 2.771 0 40 JFAB O=C(N[C@@H](CC(=O)N1CCN([C@H]2CCS(=O)(=O)C2)CC1)c1ccccc1)c1ccccc1Cl 23866243 RCGUUKAEZMQGRP-UGKGYDQZSA-N 490.025 2.533 0 40 JFAB CC(=O)c1ccc(N2CCN(CN3C(=O)N[C@](C)(c4ccc5c(c4)OCCCO5)C3=O)CC2)c(F)c1 23873382 AVPCBKDGYQEMCW-AREMUKBSSA-N 496.539 2.736 0 40 JFAB COc1ccc(C)cc1C(=O)N(Cc1ccco1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 26767884 NLLXPUIBGKIFIC-UHFFFAOYSA-N 460.490 2.924 0 40 JFAB COc1ccc(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)cc1S(=O)(=O)N1CCCCC1 28808097 OUMYZJGKVBEPAA-UHFFFAOYSA-N 493.607 2.797 0 40 JFAB CSCC[C@H](NC(=O)C1CCN(c2ccc3nncn3n2)CC1)c1nc2ccccc2[nH]1 30662908 RMBDATVFJLRARI-SFHVURJKSA-N 450.572 2.828 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(N4CCCC4=O)cc3)C2)cc1 30755983 OKZGZICXUUXSJW-QGZVFWFLSA-N 457.552 2.861 0 40 JFAB O=C(c1ccc(-c2nnco2)cc1)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 32727640 COVZLVLQYSRQPB-UHFFFAOYSA-N 466.441 2.902 0 40 JFAB Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)C1CCN(S(=O)(=O)c2cccnc2)CC1 32814744 AABXWGUWHYNROF-UHFFFAOYSA-N 467.595 2.943 0 40 JFAB COC(=O)c1ccccc1NC(=O)CSc1nnc([C@@H](C)NC(=O)c2ccccc2)n1C 35074042 VYWDRDUVBQUPPJ-CQSZACIVSA-N 453.524 2.824 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(CN2CCCC2=O)cc1 38755460 YVFDHCVDDRNUCJ-UHFFFAOYSA-N 451.508 2.652 0 40 JFAB CCc1cccc2c(/C=C3/C(=O)N(C)C(=S)N3CC(=O)OC)cn(CC(=O)NCc3ccco3)c12 39556595 GJACSCNUXBXWNL-JAIQZWGSSA-N 494.573 2.686 0 40 JFAB Cc1cccc(-c2nn3c(=O)cc(CN4CCN(S(=O)(=O)c5ccccc5C)CC4)nc3s2)c1 41077545 DJFFGRFCHHWISP-UHFFFAOYSA-N 495.630 2.941 0 40 JFAB CC(=O)Oc1ccc2oc(=O)c3c(c2c1)CCCN3C(=O)CN1CCN(c2ccccc2)CC1 55226393 DUJUJTKXCOLQDC-UHFFFAOYSA-N 461.518 2.820 0 40 JFAB biogenic C[C@@H]1Cc2ccccc2N1C(=O)CN1N=C(c2nc(-c3ccc4c(c3)OCO4)no2)CCC1=O 72329697 ISXCOYCIVAGICC-CQSZACIVSA-N 459.462 2.770 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 222960894 AWZNUPSZZHATFY-KRWDZBQOSA-N 463.575 2.708 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 223006355 FHSONBZKRHSBRL-JOCHJYFZSA-N 459.612 2.949 0 40 JFAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(C)(=O)=O 223101606 VGXQEEBKRICHHK-QZTJIDSGSA-N 463.575 2.924 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 223979494 OTGKMYRGVOWVHN-IBGZPJMESA-N 475.611 2.631 0 40 JFAB CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O 224087920 UXNKNZSJCVXQLE-FQEVSTJZSA-N 489.638 2.837 0 40 JFAB CCOc1cc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)ccc1OC 225540692 BBLSWODUZVRTKZ-QGZVFWFLSA-N 450.532 2.950 0 40 JFAB O=C(C[C@H]1CN(C(=O)C2CCOCC2)CC[C@@H]1Oc1cccc(Cl)c1)N1CCOCC1 257240651 HUNHXHNIELIPLO-RXVVDRJESA-N 450.963 2.611 0 40 JFAB COc1ccc([C@H]2CN(Cc3ccccc3)[C@@H]3CCN(C(=O)CN4CCN(C)CC4)C[C@H]23)cc1OC 257246213 ITCHCZINZRLQMB-TWJOJJKGSA-N 492.664 2.768 0 40 JFAB C[C@@]1(C2CCN(C(=O)c3ccccc3OCC(=O)O)CC2)CN(Cc2ccccc2)C(=O)CO1 257256457 KLOPAAKLHHTFAB-SANMLTNESA-N 466.534 2.820 0 40 JFAB COC(=O)c1cc(NC(=O)COc2ccc(S(=O)(=O)NCC(C)C)cc2C)cc(C(=O)OC)c1 408584337 OHZIAPJAYRSAME-UHFFFAOYSA-N 492.550 2.520 0 40 JFAB COc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1NC(=O)c1cccc(Cl)c1 408590345 GERQGVNCKVWHII-UHFFFAOYSA-N 467.975 2.602 0 40 JFAB COC(=O)c1ccc(Cl)c(NC(=O)CN(c2cc(OC)ccc2OC)S(C)(=O)=O)c1 409261232 CASYHMOXAGANPH-UHFFFAOYSA-N 456.904 2.549 0 40 JFAB COc1ccc(S(=O)(=O)N(CC(=O)NCCCOC(C)C)c2ccccc2OC)cc1 409267600 OLHHYKWOWZLURF-UHFFFAOYSA-N 450.557 2.830 0 40 JFAB COc1ccc(CN2CCOC[C@](O)(COc3cccc(C)c3)C2)cc1OCCn1cccn1 585271589 IPIHDQWKQCBYNC-SANMLTNESA-N 467.566 2.921 0 40 JFAB CNC(=O)Cc1csc(NC(=O)CCCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@H]23)n1 604404706 JGONWLVWLNBFDJ-JOCHJYFZSA-N 489.557 2.965 0 40 JFAB biogenic COc1ccc(CNc2nc(N3CCC[C]3CO)ncc2C(=O)NCc2ncccn2)cc1Cl 1560411653 GNKCPUYCSAYZAA-UHFFFAOYSA-N 482.952 2.595 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@H](C)N(c2ccccc2)S(C)(=O)=O)cc1 667242 ZMYYKXAFFQDVKK-INIZCTEOSA-N 453.586 2.510 0 40 JFAB COc1ccc(NC(=O)Cn2nnc(-c3ccccc3NS(=O)(=O)c3ccccc3F)n2)cc1 1372804 KBFGQXAOAZUBHG-UHFFFAOYSA-N 482.497 2.927 0 40 JFAB CC(=O)c1cccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)c1 3424343 PUYMRZRKXUZRMC-UHFFFAOYSA-N 460.537 2.898 0 40 JFAB O=C(COc1ccccc1)Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)COc2ccccc2)C1 4236322 MWZXCPLCDJGOEJ-VQTJNVASSA-N 473.529 2.891 0 40 JFAB biogenic,in-vitro CCC(C)(C)NC(=O)[C@H](c1ccc(O)cc1)N(Cc1cccnc1)C(=O)c1snc(C(N)=O)c1N 6077464 HNHIGYHYXBBMBA-IBGZPJMESA-N 496.593 2.613 0 40 JFAB NC(=O)c1nsc(C(=O)N(Cc2cccnc2)[C@H](C(=O)NC2CCCC2)c2ccc(F)cc2)c1N 6445121 JGSWIMSXYCVROG-FQEVSTJZSA-N 496.568 2.801 0 40 JFAB COc1ccccc1NC(=O)Cn1c(=O)n(CCc2c[nH]c3ccccc23)c(=O)c2cccnc21 8690997 KRBJKCDCBFFGBZ-UHFFFAOYSA-N 469.501 2.930 0 40 JFAB COc1ccc(S(=O)(=O)[C@H](CNC(=O)CCN2C(=O)c3ccccc3C2=O)c2ccco2)cc1 8997769 HFGCHHAEGDOXJM-OAQYLSRUSA-N 482.514 2.606 0 40 JFAB O=C(Cn1c(C(F)(F)F)nc2ccccc21)N1CCN(S(=O)(=O)c2cccs2)CC1 9284009 WVMDRIXNGCUGEC-UHFFFAOYSA-N 458.487 2.650 0 40 JFAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)CCNS(=O)(=O)c1ccc(Cl)cc1 9317656 ZCLOSIWSWFJOTJ-UHFFFAOYSA-N 470.931 2.556 0 40 JFAB COc1ccc(Cl)cc1NC(=O)CN1C(=O)N[C@@](C)(Cc2ccc(OC)c(OC)c2)C1=O 9461733 NWRINRAYFVWAAQ-QFIPXVFZSA-N 461.902 2.858 0 40 JFAB COc1ccccc1NC(=O)Cn1c(=O)n(-c2cc(OC)c(OC)c(OC)c2)c(=O)c2ccccc21 9937368 HGLWKXJRCZEJRQ-UHFFFAOYSA-N 491.500 2.826 0 40 JFAB Cc1[nH]c2ccccc2c1C(=O)C(=O)N1CCN(c2ncnc3c2nnn3-c2ccccc2)CC1 12310187 BAWVUXRUKRUFRZ-UHFFFAOYSA-N 466.505 2.532 0 40 JFAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2cc(Cl)ccc2N2CCOCC2)C1=O 12521606 OVGLOMKVOXJDJB-HSZRJFAPSA-N 456.930 2.972 0 40 JFAB O=C1Cc2cc(S(=O)(=O)Nc3ccccc3C(=O)NCc3ccc4c(c3)OCO4)ccc2N1 12548700 HYDYPXXWPONWPV-UHFFFAOYSA-N 465.487 2.641 0 40 JFAB CCCn1c(CCC(=O)OCc2nnc(C)o2)nc2cc(S(=O)(=O)N3CCCC3)ccc21 12551459 NAUAFFCKCGEEST-UHFFFAOYSA-N 461.544 2.598 0 40 JFAB COc1ccc([C@@H]2CCCN2CC(=O)N2CCN(CC(=O)Nc3ccc(C)cc3)CC2)c(OC)c1 12601406 FJUYBPALEBWYSD-DEOSSOPVSA-N 480.609 2.932 0 40 JFAB Cn1ccnc1[C@@H](NC(=O)CNC(=O)c1ccc(N2CCCC2=O)cc1)c1ccc(Cl)cc1 12603182 YXIKVYSLTZIQMY-QFIPXVFZSA-N 465.941 2.836 0 40 JFAB CCN(CCNC(=O)CSc1nnc(-c2cccc(C)c2)n1CC(N)=O)c1cccc(C)c1 12634369 JBJUXNFGKYNKTA-UHFFFAOYSA-N 466.611 2.782 0 40 JFAB Cc1ccc(CNC(=O)NCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1 12817320 UIHOVBHCKRWMSI-UHFFFAOYSA-N 499.420 2.634 0 40 JFAB O=C(NCc1ccc2c(c1)OCCO2)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 12977338 WQHQHAPODNRICN-UHFFFAOYSA-N 450.944 2.828 0 40 JFAB O=C(c1ccc(F)cc1)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)CC1 13117256 UCRBCJMBLOREPS-UHFFFAOYSA-N 499.608 2.700 0 40 JFAB COCCN(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCCC1)c1ccc(C)cc1 13507908 ITOHHZYARBLZPR-QHCPKHFHSA-N 455.555 2.983 0 40 JFAB COc1ccc(C(=O)O[C@@H](C)C(=O)NC2CCCCCC2)cc1S(=O)(=O)N1CCCC1 14157304 UUOBKGZCMRRQRE-INIZCTEOSA-N 452.573 2.864 0 40 JFAB COc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(C(C)=O)cc3)CC2)ccc1OC(F)F 14245486 BLQZCCDQWVZQCE-UHFFFAOYSA-N 468.478 2.646 0 40 JFAB CC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)OCc1nc(N)nc(Nc4ccc(F)cc4)n1)(C3)C2 16657045 KJRVPWCSFFBKTA-CBKSTNSXSA-N 454.506 2.855 0 40 JFAB Cc1cccc2cc([C@H](c3nnnn3C[C@H]3CCCO3)N3CCN(Cc4ccccc4)CC3)c(=O)[nH]c12 19826439 OZUPEJOCVUQPRO-ZEQKJWHPSA-N 499.619 2.909 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4ccccc4OC)CC3)CC2)cc1 21002186 PNQVVRHBBHVRSJ-UHFFFAOYSA-N 487.622 2.843 0 40 JFAB C[C@H]1CN(C(C)(C)CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)C[C@H](C)O1 21526389 KKOIVVBQVMEGMN-OALUTQOASA-N 477.671 2.580 0 40 JFAB CC(=O)NCc1ccc(C(=O)COC(=O)C2(S(=O)(=O)c3ccc(Cl)cc3)CC2)s1 22192968 CETSIBWHTQJALT-UHFFFAOYSA-N 455.941 2.770 0 40 JFAB COc1ccc(OC)c([C@@H](c2nnnn2C[C@@H]2CCCO2)N2CCN(Cc3ccccc3)CC2)c1 22929064 QWYXOPHCPNTHRT-DHLKQENFSA-N 478.597 2.777 0 40 JFAB COc1ccc(S(=O)(=O)NCCNC(=O)c2ccc(NC(=O)c3cccs3)cc2)cc1 22987574 WCKQRHWHCSAZAX-UHFFFAOYSA-N 459.549 2.717 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)cc2)C[C@H](C)O1 24631271 QMHWUJUNRKGYNO-HMUBQBSKSA-N 483.634 2.956 0 40 JFAB C[C@@H](Oc1ccc(Br)cc1)C(=O)N1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1 24767799 KGKXAYNGLJGSJO-OAHLLOKOSA-N 471.355 2.797 0 40 JFAB CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)N1CCN(C(=O)c2ccccc2OC(F)F)CC1 32909924 JPXBYZPRQAWDNS-MRXNPFEDSA-N 453.486 2.972 0 40 JFAB C[C@H]1C[C@@H](C)CN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCSc2nc3ccccc3[nH]2)C1 33535953 MZEMIHPLVJTRQT-OKILXGFUSA-N 453.572 2.574 0 40 JFAB CCN1CCN(c2ncc(-c3cc(=O)[nH]c(Nc4nc(C)c5ccc(C)cc5n4)n3)c(C)n2)CC1 36235774 SPNXDBZTMAVKAM-UHFFFAOYSA-N 471.569 2.981 0 40 JFAB COC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1 36393727 NLYNCULRKPQSJD-WDSOQIARSA-N 452.548 2.559 0 40 JFAB CC(C)(C)OC(=O)[C@H](CC(=O)N1CC[C@H]1C(=O)OC(C)(C)C)NC(=O)OCc1ccccc1 44699219 XXDZPOFHAISDCM-ROUUACIJSA-N 462.543 2.956 0 40 JFAB in-vitro COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSCc1ccc(F)cc1 44900804 NDIMZGJVGYKFFQ-UHFFFAOYSA-N 454.545 2.727 0 40 JFAB O=C(NCCC(=O)N1CCN(CCCOCC(F)(F)F)CC1)c1ccc(Br)cc1 48332786 MTUBTQBSUMMABX-UHFFFAOYSA-N 480.325 2.682 0 40 JFAB C[C@@H](CN(C)c1ccccc1)NS(=O)(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 48353708 JVELVNYHLMYEOZ-SFHVURJKSA-N 451.614 2.664 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3ccccc3OC)CC2)NC(=O)N[C@H]1c1cccc(OC)c1 57414765 PWLUKDUKUMCCLZ-DEOSSOPVSA-N 480.565 2.697 0 40 JFAB CC[C@H](c1nnnn1CCOC)N(Cc1cccnc1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O 57641411 MWOWHPRBBCNDKD-OAQYLSRUSA-N 493.568 2.727 0 40 JFAB Cc1ccc(NC(=O)N2CCN(CC(F)F)CC2)cc1NC(=O)N1CCN(CC(F)F)CC1 58268253 PTFWBSHCRGUXEF-UHFFFAOYSA-N 474.503 2.824 0 40 JFAB C[C@@H](C(=O)Nc1ccc2c(c1)OCCO2)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 62734744 HTJCTVSRFMUIDV-KRWDZBQOSA-N 495.967 2.806 0 40 JFAB Cn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1-c1sc2ncccc2c1N 64370052 NKIHAFIFVBHBSI-UHFFFAOYSA-N 454.537 2.811 0 40 JFAB COc1ccc(OC)c(NC(=O)Cn2nc3c(-c4nc(-c5ccccc5)no4)cccn3c2=O)c1 67219144 PDGUUGBJRUUODB-UHFFFAOYSA-N 472.461 2.869 0 40 JFAB O=C(C[C@H](CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)C(=O)O)Nc1cccc(O)c1 71281857 BFKKVRGQFBRCSA-CQSZACIVSA-N 452.433 2.658 0 40 JFAB COc1ccc(-c2ccc(=O)n(CC(=O)NCCn3ccc4ccc(F)cc43)n2)cc1OC 72402629 FFKVMJAORYKCLW-UHFFFAOYSA-N 450.470 2.838 0 40 JFAB CSCC[C@H](NC(=O)CC[C@@H]1NC(=O)N(CCc2ccccc2)C1=O)c1nnc2ccccn12 96231413 GHXYBZOLTDNPQB-OALUTQOASA-N 480.594 2.583 0 40 JFAB CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[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@]4(C)[C@H]3CC[C@]12C 97978428 MTPPQBWTGIHMPB-OSONWYNFSA-N 494.625 2.512 0 40 JFAB O=C1[C@H]2NN=C(C(=O)C34C[C@@H]5C[C@H](CC(Br)(C5)C3)C4)[C@H]2C(=O)N1c1cccc(F)c1 100883808 AALUWDMKNUWDCE-BDHIXUINSA-N 474.330 2.946 0 40 JFAB O=C1[C@H]2NN=C(C(=O)[C@@]34C[C@@H]5C[C@@H](C[C@@](Br)(C5)C3)C4)[C@H]2C(=O)N1c1cccc(F)c1 217709388 AALUWDMKNUWDCE-LJDGPAHRSA-N 474.330 2.946 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 222551178 XCJYAWSIBANGBZ-MRXNPFEDSA-N 451.976 2.578 0 40 JFAB C[C@@H](NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(CC(N)=O)cc2)cc1)c1ccccc1 222645337 UOIJZWYBOGMBFX-QGZVFWFLSA-N 467.547 2.771 0 40 JFAB CCc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](CC)C(=O)NC)S(C)(=O)=O)cc1 223217116 ZMHRYBCVNHJZAU-NRFANRHFSA-N 463.575 2.708 0 40 JFAB COc1ccc(C)cc1N(CC(=O)N(Cc1ccccc1F)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O 224655253 XGJYCOWTSITOBW-SFHVURJKSA-N 493.601 2.851 0 40 JFAB CN(Cc1nc(-c2cccc(Cl)c2)no1)C(=O)CN(Cc1ccccc1F)S(C)(=O)=O 224679518 GABNYGJXNFQZMD-UHFFFAOYSA-N 466.922 2.949 0 40 JFAB COCCCNC(=O)c1ccccc1NC(=O)[C@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O 224749541 FPHMLFRFENSJOK-AWEZNQCLSA-N 469.510 2.524 0 40 JFAB COc1ccc(CNS(=O)(=O)c2nnc(NC(=O)c3ccccc3C)s2)c(OC)c1OC 224758029 DKAWDANXSKUMKB-UHFFFAOYSA-N 478.552 2.603 0 40 JFAB CSc1ccc(S(=O)(=O)N(C)CC(=O)N(C)Cc2nc(-c3cccs3)no2)cc1 225256434 WEKRRTWZMLSWJH-UHFFFAOYSA-N 452.583 2.799 0 40 JFAB CCOc1cc(CNS(=O)(=O)c2nnc(NC(=O)c3ccccc3C)s2)ccc1OC 225782842 CABFLIBNEIBSQE-UHFFFAOYSA-N 462.553 2.985 0 40 JFAB Cc1cncc(CN2CCO[C@@](COc3ccc(Cl)cc3)(CC(=O)N3CCOCC3)C2)c1 257300972 RWKZPFVEIXYYFO-DEOSSOPVSA-N 459.974 2.942 0 40 JFAB O[C@]1(CN2CCN(c3ccccc3)CC2)CCN(Cc2ccc(OCCn3cccn3)cc2)C1 257340230 ZFDNVPGVYFVORX-MHZLTWQESA-N 461.610 2.721 0 40 JFAB CN1CCN(C(=O)C[C@@]2(COc3cccc(Cl)c3)CCCN(C(=O)CCCCN)C2)CC1 257343839 ZUQBJBJEHBKKJL-DEOSSOPVSA-N 465.038 2.621 0 40 JFAB OC1(CN2CCOC[C@](O)(COc3ccc(F)c(F)c3)C2)CCN(c2ccc(F)cc2)CC1 585283055 PCIGXJUVPRFVSH-DEOSSOPVSA-N 466.500 2.578 0 40 JFAB COCC12CCCCN(C(=O)c3ccnn3C)CCOc3ccccc3C(=O)N(CC1)CC2 643575612 SAIKZBILRDMOBJ-UHFFFAOYSA-N 454.571 2.994 0 40 JFAB COc1ccc2nnc(CCCC(=O)N3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@H]56)[C@H]43)n2n1 1547138158 SMUJURNZQKMKBE-KSYXXAMZSA-N 450.587 2.877 0 40 JFAB biogenic CC[C@H]1CCCCN1C(=O)CN1CCO[C@]2(CC=CCc3ccccc3OCCNC2=O)C1 2037885021 QFEFNRRTUKSQNW-BKMJKUGQSA-N 455.599 2.546 0 40 JFAB O=C(CSc1nnc(-c2ccc(F)cc2)o1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 922330 ICNODTCFFFIGEG-UHFFFAOYSA-N 478.527 2.627 0 40 JFAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)Nc2nc(C)cs2)C(C)C)c1 3248794 QESWWIMBFLDFTF-KRWDZBQOSA-N 452.602 2.875 0 40 JFAB S=C(Nc1ccc2c(c1)OCCO2)N1CCN(C(=S)Nc2ccc3c(c2)OCCO3)CC1 8746938 QYYSAZZAQLZWGT-UHFFFAOYSA-N 472.592 2.940 0 40 JFAB CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3C(=O)NC3CC3)CC2)cc1 8883925 UVPZPOPJPNPSMQ-UHFFFAOYSA-N 469.563 2.821 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C1CCN(Cc2ccccc2)CC1 9062519 VFSOXMPBPMANCC-UHFFFAOYSA-N 473.595 2.567 0 40 JFAB NC(=O)[C@H]1Cc2ccccc2CN1C(=O)Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O 9217120 GIILKXARRCGUDH-LJQANCHMSA-N 462.506 2.703 0 40 JFAB COC(=O)C1=C(N)Oc2n[nH]c(C)c2[C@]12C(=O)N(Cc1ccc(Cl)cc1)c1ccccc12 9307780 HIRDXDDPJZHNSV-QHCPKHFHSA-N 450.882 2.940 0 40 JFAB COc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(N4CCCC4=O)cc3)CC2)c1 9418592 CWMUBIAMTYWGAY-UHFFFAOYSA-N 471.579 2.539 0 40 JFAB O=C(COC(=O)/C=C/c1ccc(OC(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 9443127 UYSYXVDJCZEXCF-XCVCLJGOSA-N 496.488 2.504 0 40 JFAB O=C(COc1cccc(N2CCCC2=O)c1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 9495019 BUXHNARXOGPPRF-UHFFFAOYSA-N 493.585 2.879 0 40 JFAB CC[C@H]1CCCCN1C(=O)CSc1nc(N)c(NC(=O)c2ccc(OC)c(OC)c2)c(=O)[nH]1 9599500 CJXXZJBDASRIRO-AWEZNQCLSA-N 475.571 2.505 0 40 JFAB Cc1cc2oc(=O)cc(COC(=O)[C@H](NS(=O)(=O)c3ccc(F)cc3)[C@@H](C)O)c2cc1Cl 9724195 RCCARZJYTPBTFD-MPBGBICISA-N 483.901 2.665 0 40 JFAB CCOc1ccc(-n2nnc3c(N4CCN(C(=O)COc5ccccc5C)CC4)ncnc32)cc1 9851482 KIZNLXYIESOYFT-UHFFFAOYSA-N 473.537 2.645 0 40 JFAB Cc1cccc2c(=O)[nH]c(CN3CCN(c4cnn(-c5ccccc5)c(=O)c4Cl)CC3)nc12 9909613 TULOBTALIFSRCU-UHFFFAOYSA-N 462.941 2.753 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)Cc3cnn(-c4ccccc4)c3)CC2)cc1 10677629 IQXLSQUTWKYQGT-UHFFFAOYSA-N 468.579 2.940 0 40 JFAB Cc1cc(NS(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2C)ccc1Br 11906386 UMRIRTJXMYQIEW-UHFFFAOYSA-N 473.370 2.933 0 40 JFAB Cc1ccc(-n2nnc3c(N4CCN(C(=O)c5cc(=O)c6ccccc6o5)CC4)ncnc32)cc1 12310246 WYUIATNJKOHXSA-UHFFFAOYSA-N 467.489 2.588 0 40 JFAB COc1ccc2nc(NC(=O)CSc3nnnn3-c3ccc4c(c3)OCCO4)sc2c1 12468687 XGLMSOOEAXPDDX-UHFFFAOYSA-N 456.509 2.783 0 40 JFAB Cn1ccnc1[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)c1cccc(F)c1 12551482 UYLYODYMUGIOPP-NRFANRHFSA-N 456.543 2.866 0 40 JFAB CC(=O)N[C@@H](CC(=O)N1CCN(CC(=O)Nc2ccccc2Cl)CC1)c1ccc(C)cc1 12777489 IBBLSRXXQMQWTJ-QFIPXVFZSA-N 456.974 2.999 0 40 JFAB Cc1c(C(=O)NC[C@@H](c2ccc(F)cc2)N2CCOCC2)sc2nc3n(c(=O)c12)CCC3 12892796 STPSCIUXOIEKEX-KRWDZBQOSA-N 456.543 2.655 0 40 JFAB CCOC(=O)C1=C(COC(=O)c2cc3ccccc3c(=O)[nH]2)NC(=O)N[C@@H]1c1ccc(OC)cc1 12972732 SIZFRCLRZJONMA-OAQYLSRUSA-N 477.473 2.565 0 40 JFAB COc1ccc(CN(C)C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)c(OC)c1OC 13137998 KEYSZLPTBWQMMU-UHFFFAOYSA-N 498.985 2.659 0 40 JFAB O=C(CN(CCc1ccccc1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)NCc1ccco1 13503234 MSSXAJMTLIFESD-UHFFFAOYSA-N 489.981 2.599 0 40 JFAB COCCNC(=O)[C@@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1cccc(F)c1 13508464 IVNHSJKHFMBKHB-JOCHJYFZSA-N 451.458 2.701 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)NCCc2nnc3c(C(F)(F)F)cc(Cl)cn23)cc1 13607656 YOAAKJLAUDZDHM-UHFFFAOYSA-N 461.853 2.881 0 40 JFAB CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(OC)cc2)C1)C(=O)Nc1ccccn1 13626292 QRFDODZXFMMNPP-SPEDKVCISA-N 488.610 2.661 0 40 JFAB O=C(CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)N1CCN(Cc2ccc(Cl)cc2)CC1 14233173 UEUAIQZXLXSRAR-UHFFFAOYSA-N 468.001 2.964 0 40 JFAB C[C@H](OC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)C(=O)N1CCN(Cc2ccccc2)CC1 15980115 SZCQTGGUHRCPCJ-NRFANRHFSA-N 499.633 2.751 0 40 JFAB COc1cc(Br)c(CC(=O)OCC(=O)N2CC(=O)Nc3ccccc32)cc1OC 17894132 OCWBJDXVIWKUTQ-UHFFFAOYSA-N 463.284 2.537 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1ccc(NS(C)(=O)=O)c(Cl)c1 20456979 QGZLBXITUFISNS-UHFFFAOYSA-N 487.987 2.757 0 40 JFAB O=c1n(-c2ccc(S(=O)(=O)Nc3cc(C(F)(F)F)ccc3Cl)cc2)c(=O)n2n1CCC2 20479172 SXCWYGNGCHBKST-UHFFFAOYSA-N 474.848 2.677 0 40 JFAB CCOc1ccccc1NC(=O)C(=O)NCCc1ccc(S(=O)(=O)N2CCCCC2)cc1 22228604 HTFNJBJQWGGHKM-UHFFFAOYSA-N 459.568 2.557 0 40 JFAB Cc1cc(C(=O)CN2CCN(CC(=O)N3CCOCC3)CC2)c(C)n1CCc1ccc(Cl)cc1 22806829 JATKXXOLYDIGHZ-UHFFFAOYSA-N 487.044 2.660 0 40 JFAB Cc1cccc(C(=O)N[C@@H](C(=O)N2CCN(Cc3nc(N)c4ccccc4n3)CC2)C(C)C)c1 24497969 FPZPLCAEZGFWHJ-HSZRJFAPSA-N 460.582 2.619 0 40 JFAB O=C(/C=C/c1cc(Cl)c2c(c1)OCO2)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 25188880 PYWWJMVUBZZCEY-RRFGBZISSA-N 456.882 2.593 0 40 JFAB CN(Cc1cnn(-c2ccccc2)c1)C(=O)CCCNS(=O)(=O)c1ccc2c(c1)OCCCO2 29611032 ITEKGJNXFNSZAY-UHFFFAOYSA-N 484.578 2.751 0 40 JFAB O=C(NCc1ccc2c(c1)OCO2)C1CCN(c2ncccc2S(=O)(=O)N2CCCCC2)CC1 33301026 MUYZLOABTDEOLO-UHFFFAOYSA-N 486.594 2.518 0 40 JFAB CS(=O)(=O)N1C[C@H](C(=O)NCc2cccc(CN3CCCC3)c2)Oc2ccc(Cl)cc21 38831889 SFKMPKXLTAMRCU-OAQYLSRUSA-N 463.987 2.779 0 40 JFAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCCc3cc(S(C)(=O)=O)ccc32)C1=O 106177152 FDOTXZPNMLCTDK-AREMUKBSSA-N 491.569 2.990 0 40 JFAB CC(C)C[C@H](C(=O)O)N1C(=O)[C@H]2[C@@H]3C[C@@H]([C@H]2C1=O)[C@H]1Sc2[nH]c(=O)sc2[C@H](c2cccnc2)[C@H]31 169683076 BDHMULYMCDXLER-ZFASMULZSA-N 499.614 2.804 0 40 JFAB O=C(O)COc1ccc(/C=c2\sc3nc4ccccc4n3c2=O)cc1I 197617358 VPXBOYKCZCPHSJ-NVNXTCNLSA-N 478.267 2.525 0 40 JFAB Cc1cccc(N(CCCC(=O)NCc2ccccc2CN2CCOCC2)S(C)(=O)=O)c1C 223118456 HCNZJFPXMRFQJC-UHFFFAOYSA-N 473.639 2.998 0 40 JFAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 225472879 DYOQFPIRFKEUQR-KRWDZBQOSA-N 466.003 2.902 0 40 JFAB C[C@H](OC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)C(=O)N[C@H]1CCCC[C@H]1C 245228107 DRFBXFKDWCWREY-VCBZYWHSSA-N 472.991 2.601 0 40 JFAB CN1CCN(C(=O)C[C@@]2(COc3cccc(Cl)c3)CCCN(C(=O)c3ccnn3C)C2)CC1 257208451 BMEVMEZSLZJNBV-DEOSSOPVSA-N 474.005 2.539 0 40 JFAB CNC(=O)[C@]1(c2ccccn2)CCCN(C(=O)[C@]2(CCCc3ccncc3)CCCN(C)C2)C1 257296084 RBEHDBKKENRGLB-KAYWLYCHSA-N 463.626 2.818 0 40 JFAB Cc1cc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3)C2)cc(C)c1Br 408672830 XHDWZVOGYHXDIE-MRXNPFEDSA-N 488.338 2.741 0 40 JFAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC 408705561 IOYSDHIPCKIFJW-HNNXBMFYSA-N 461.540 2.738 0 40 JFAB Cc1nc(Nc2nnc(C)s2)cc([C@H]2CCCN(C(=O)/C=C/c3c(C)nn(C)c3C)C2)n1 585291553 DFBYVZIJMFVZDA-IJDCCNJMSA-N 452.588 3.458 0 40 JFAB O=C(COc1ccc(Cl)cc1)N1CCN(C(=O)NCc2nnc3ccc(C(F)(F)F)cn23)CC1 616041777 ZRHLBDBJTBNTSU-UHFFFAOYSA-N 496.877 2.834 0 40 JFAB CCn1cc(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@@H](C(C)C)NC(=O)C2)cn1 643559057 JYMUWZQCQVPKSL-FQEVSTJZSA-N 490.004 2.742 0 40 JFAB Cn1c(N)c(-c2nc(-c3ccc4c(c3)OCO4)c(C(=O)c3cc(F)ccc3F)s2)c(=O)n(C)c1=O 2659912 LSYWQIZLUVRIDF-UHFFFAOYSA-N 498.467 2.695 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCn1nnc3ccccc3c1=O)n2CC 3533888 SCUJPVTYSJSYCR-UHFFFAOYSA-N 472.596 2.941 0 40 JFAB CCN(C(=O)CN(C)Cc1ccc(Cl)cc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 3586694 CLSVBMMJGVIWEJ-UHFFFAOYSA-N 490.391 2.959 0 40 JFAB COc1ccc(CNC(=O)C(=O)NC[C@H](c2cccs2)S(=O)(=O)c2cccs2)cc1 8601449 KNIBJLXWNDZDGI-QGZVFWFLSA-N 464.590 2.766 0 40 JFAB CC(C)C[C@@H](C(=O)N[C@@H](C(=O)O)C(C)C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 8789099 VJVAHPQSCCPZMJ-CEYNDMKZSA-N 468.554 2.844 0 40 JFAB biogenic CCS(=O)(=O)N(C(=O)c1ccco1)c1ccc2c(c1)c(C(=O)OC)c(C)n2S(=O)(=O)CC 8870555 DZRKRJIQMFBGBB-UHFFFAOYSA-N 482.536 2.524 0 40 JFAB O=C(NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)c1ccc(N2CCCC2=O)cc1 8896249 IYPFQZKGKJKQHG-UHFFFAOYSA-N 454.486 2.954 0 40 JFAB CC(=O)[C@@H](Cc1ccccc1)NC(=O)CSc1nnc([C@H]2COc3ccccc3O2)n1C 8936548 FWQGNJBGZOVWMF-YLJYHZDGSA-N 452.536 2.736 0 40 JFAB C[C@H](NC(=O)C1CCC(CNS(=O)(=O)c2ccc(Cl)cc2)CC1)C(=O)NCc1ccccn1 8993321 CRFLSFIVPSZRKI-AOCRQIFASA-N 493.029 2.641 0 40 JFAB CN(C)S(=O)(=O)c1cccc(C(=O)NCc2nnc3c(C(F)(F)F)cc(Cl)cn23)c1 9129577 YEPNFJULWRSLOV-UHFFFAOYSA-N 461.853 2.582 0 40 JFAB O=C(c1ccc(Cl)c(S(=O)(=O)NC2CC2)c1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 9252802 VZIIVGVNKLTODE-UHFFFAOYSA-N 474.970 2.901 0 40 JFAB Cc1ccc(S(=O)(=O)N(CCC(=O)N2CCN(c3ncccn3)CC2)c2ccccc2)cc1 9376789 GYNNZFNKVKOOJV-UHFFFAOYSA-N 465.579 2.719 0 40 JFAB Cc1cc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCC(C)CC3)c3ccccc23)no1 9519894 NWOONCJRJBADLX-UHFFFAOYSA-N 458.540 2.609 0 40 JFAB CNC(=O)NC(=O)[C@@H](Sc1nnc(-c2ccccc2Br)n1N)c1ccccc1 9532873 QGKMHZJUPMVANT-AWEZNQCLSA-N 461.345 2.710 0 40 JFAB CCOC(=O)C1=C(COC(=O)C23C[C@@H]4C[C@@H](CC(NC(C)=O)(C4)C2)C3)NC(=O)N[C@H]1c1ccccc1 9728722 BLVVUZZSWRPSIM-NGUWBTQSSA-N 495.576 2.876 0 40 JFAB COc1cccc(NC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2ccc(F)cc2)c1 9744294 CMZOYOPCCRLFGC-SFHVURJKSA-N 463.531 2.523 0 40 JFAB CC(C)(C)NC(=O)CN1CCCN(c2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)CC1 9847330 PTVQTJJKHHEPCB-UHFFFAOYSA-N 486.926 2.727 0 40 JFAB Cc1nc(S[C@@H](C)C(=O)N[C@@H](C)c2ccc(F)cc2)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1 10525696 YCQRMVNXUNHZNL-KBPBESRZSA-N 473.574 2.952 0 40 JFAB O=C(CSc1nc2ccccc2c(=O)n1C1CC1)N(Cc1ccco1)[C@H]1CCS(=O)(=O)C1 10958195 QKFHGCMPWWWGJY-INIZCTEOSA-N 473.576 2.632 0 40 JFAB Cc1cc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)ccc1Br 12040173 ITOHCDOEDGILKK-UHFFFAOYSA-N 469.357 2.796 0 40 JFAB CC(C)NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(C(=O)NC2CC2)cc1 12414606 NNBNUZCHXNUJGR-UHFFFAOYSA-N 450.564 2.954 0 40 JFAB O=C(Cc1c(Cl)cccc1Cl)Nc1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1 12594883 UOVDGFIRETZGPM-CYBMUJFWSA-N 477.391 2.640 0 40 JFAB COc1cc(C[C@H](NC(C)=O)C(=O)NC2CCN(C(=O)Nc3ccccc3C)CC2)cc(OC)c1 13085506 OFZHGGNRVJPPFX-DEOSSOPVSA-N 482.581 2.872 0 40 JFAB C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)N1CCN(c3ncc(C(F)(F)F)cc3Cl)CC1)C2=O 13117590 VAUFCYGRYHPDJD-RBZFPXEDSA-N 487.910 2.903 0 40 JFAB O=C1OC(c2ccc(OS(=O)(=O)O)cc2)(c2ccc(OS(=O)(=O)O)cc2)c2ccccc21 13520829 MVIHXDVCXNPIAL-UHFFFAOYSA-N 478.456 2.512 0 40 JFAB COC(=O)c1ccc(Cl)c(NS(=O)(=O)c2ccc(N3C(=O)C(C)(C)CS3(=O)=O)cc2)c1 13691640 IYEFYGXEQQDZDE-UHFFFAOYSA-N 486.955 2.630 0 40 JFAB CCN1CCN(C(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(Br)cc2)CC1 14135608 QCHKXMSHRKEUPL-UHFFFAOYSA-N 472.449 2.937 0 40 JFAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)c1cc(Cl)c2c(c1)OCCCO2 14228617 SPLLCYSLWULRPW-INIZCTEOSA-N 467.975 2.946 0 40 JFAB COc1ccc(NC(=O)CN(Cc2cccs2)C[C@@H]2CCCO2)cc1S(=O)(=O)N(C)C 15521334 NNKXBMZYOUYZAH-KRWDZBQOSA-N 467.613 2.627 0 40 JFAB COc1cn(-c2ccccc2)nc1C(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1 15756881 NNCQNHFABFPSPH-UHFFFAOYSA-N 454.552 2.644 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C(=O)NCCc3ccccc3)C(C)C)CC2)cc1 15974777 NFZZXMYFUGWRDS-XMMPIXPASA-N 485.650 2.895 0 40 JFAB O=C(c1cc(Br)ccc1Cl)N1CCN(c2ccc(N3CCOCC3)nn2)CC1 16689899 PSOMIUGYJUZVOG-UHFFFAOYSA-N 466.767 2.692 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)OCC(=O)Nc2cccc3nsnc23)cc1 19110372 MDLXNKGXGSDOST-GOSISDBHSA-N 474.564 2.725 0 40 JFAB Cc1c([C@@H]2c3ccccc3C(=O)N2CC(=O)NCCCN2CCOCC2)c2ccccc2n1C 19991933 ZZDGHEXPLKLZLY-SANMLTNESA-N 460.578 2.870 0 40 JFAB CCCCN1C(=O)[C@@H]2[C@@H](CCSC)N[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O 20566374 YUKOQZBTSJQSDD-IHSNIMORSA-N 466.401 2.723 0 40 JFAB O=C(c1occc1CS(=O)(=O)c1ccccc1)N1CCN(Cc2nnc3n2CCCCC3)CC1 22283489 CDQDIOYTDOBJGU-UHFFFAOYSA-N 483.594 2.529 0 40 JFAB COc1ccccc1[C@H](CNC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCCC1 22679555 VSTZHCQYFLJGQQ-NQIIRXRSSA-N 465.550 2.773 0 40 JFAB COc1ccc(S(=O)(=O)CC(=O)Nc2sc3c(c2C(N)=O)CCN(Cc2ccccc2)C3)cc1 23006602 ZINPJBAEEHTACT-UHFFFAOYSA-N 499.614 2.826 0 40 JFAB C[C@H]1CN(C(=O)C2CCN(C(=O)CCNC(=O)C34CC5CC(CC(C5)C3)C4)CC2)C[C@H](C)O1 31714279 JUDJULKVTHGPGD-IYODZKESSA-N 459.631 2.584 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1cccc(CN2CCCC2)c1 32462132 OHJRVFAWDWGEIQ-UHFFFAOYSA-N 457.596 2.542 0 40 JFAB Cc1c(C(=O)NCCc2ccc(S(N)(=O)=O)s2)cnn1-c1cccc(C(F)(F)F)c1 32928249 MTFNBBLEUIXEGT-UHFFFAOYSA-N 458.487 2.881 0 40 JFAB CCCN(C(=O)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1)[C@H]1CCS(=O)(=O)C1 32967129 KRZHVRQCUYOQQX-FQEVSTJZSA-N 476.620 2.867 0 40 JFAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)cc(OC)c3O[C@@H](C)C(=O)O)C2=O)o1 34868888 WMPKHFGEUGAILZ-IXIHQHOXSA-N 478.841 2.673 0 40 JFAB CC(=O)[C@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3c[nH]nc3-c3ccccc3)c(=O)n12 34898284 LZNSQADIXDQQRT-OFBQMZFBSA-N 456.527 2.665 0 40 JFAB CCSc1nc(N2CCOCC2)c2cnn(CCNC(=O)c3cc(-c4cccs4)n[nH]3)c2n1 36655784 DKDQFCHQNJSRLX-UHFFFAOYSA-N 484.611 2.657 0 40 JFAB COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccc(NC(C)=O)cc2)CC(=O)N3)cc1 40399843 BMEKNVGVZLAYIC-KRWDZBQOSA-N 462.466 2.545 0 40 JFAB COC(=O)C1=C(CN2CCN(C(=O)OC(C)(C)C)CC2)NC(=O)N[C@H]1c1cccc(Cl)c1 57415117 QMFSSTHKDZMXKL-SFHVURJKSA-N 464.950 2.674 0 40 JFAB CCc1ccccc1NC(=O)Cn1cnc2nc(N3CCC(C(=O)NC4CC4)CC3)sc2c1=O 67225597 WPUVRTCHRYVFAY-UHFFFAOYSA-N 480.594 2.549 0 40 JFAB CCOC(=O)[C@]1(C)N[C@@H](c2ccc(OC)c(OC)c2)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 100422268 DSWHZCCDFZIMPG-OYSWMMLKSA-N 480.517 2.678 0 40 JFAB CCOc1ccc(NC(=O)CCN2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1S(=O)(=O)N1CCCCC1 102403576 JLMPOMAOYAXUEO-KDURUIRLSA-N 491.610 2.764 0 40 JFAB COc1ccc(C(=O)N(C)Cc2cc(OC)c(OC)c(OC)c2)cc1S(=O)(=O)NC(C)C 222899154 QGMIORWGWHUIEH-UHFFFAOYSA-N 466.556 2.680 0 40 JFAB COc1ccccc1[C@H](C)NC(=O)c1cc(S(=O)(=O)N2CCN(C)CC2)ccc1Cl 223446458 DGJVJCPKCDXAPC-HNNXBMFYSA-N 451.976 2.776 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 223856987 UURLYJQIDFQSIN-GOSISDBHSA-N 463.575 2.844 0 40 JFAB COc1ccc(OC)c([C@@H](C)NC(=O)c2cc(S(=O)(=O)N3CCN(C)CC3)ccc2Cl)c1 224458522 GMKJTQIHBCDSFR-OAHLLOKOSA-N 482.002 2.784 0 40 JFAB Cn1ccc(C(=O)Nc2ccccc2C(=O)N2CC[C@]3(CN(Cc4ccccc4)C(=O)O3)C2)n1 257267431 MHHIWVWITDVKAY-RUZDIDTESA-N 459.506 2.910 0 40 JFAB CS(=O)(=O)c1cn[nH]c1C[C@@H]1CCCN(C(=O)C2(Cc3ccccc3F)CCOCC2)C1 257337386 YSPAPBZRIXHQSZ-KRWDZBQOSA-N 463.575 2.773 0 40 JFAB CS(=O)(=O)N(CC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccc2c(c1)OCO2 408627542 OAZYBDWBOFFJPU-UHFFFAOYSA-N 485.484 2.549 0 40 JFAB O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Br)cc2)C1)Nc1ccc(Cl)cc1 408658814 RMGDKJBFVSUMGE-CYBMUJFWSA-N 494.729 2.778 0 40 JFAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(C)cc3)C2)cc1 408659402 SHJBRZIBRDKVBX-HXUWFJFHSA-N 495.532 2.627 0 40 JFAB CCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(OCC)cc3)C2)cc1 408660337 NTSZURBHRQSWFB-KRWDZBQOSA-N 454.479 2.797 0 40 JFAB COCCCN1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)O)c(OC)c2)C1=O 409243176 ZNKAEMKUSHOXGV-MDWZMJQESA-N 460.302 2.994 0 40 JFAB O=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)N1C[C@@H]2C[C@H](C1)CN1C(=O)CCC[C@@H]21 604405341 ZJIBLKPFXIOJKK-PHDGSQAUSA-N 484.556 2.661 0 40 JFAB biogenic COc1ccc(CN(Cc2ccccn2)S(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1 933230 MKPGPWSZADCRGR-UHFFFAOYSA-N 475.592 2.732 0 40 JFAB COC(=O)c1ccccc1NC(=O)COc1ccc(S(=O)(=O)NCc2ccccc2)cc1 983546 HHDWBVVAPSTHCU-UHFFFAOYSA-N 454.504 2.969 0 40 JFAB COc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)Cc3nnnn3Cc3ccco3)cc2c1 1373029 AEEDJJLLLJIWKH-UHFFFAOYSA-N 457.494 2.762 0 40 JFAB COC(=O)C1=C(N)Oc2cc(C)n(CCCn3ccnc3)c(=O)c2[C@H]1c1ccccc1Cl 2443757 NTGCOKQQHNFANS-GOSISDBHSA-N 454.914 2.965 0 40 JFAB O=C(COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)c1ccc2c(c1)N=C(O)CO2 2660312 RDOBJETVCNJZMV-UHFFFAOYSA-N 464.521 2.555 0 40 JFAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(S(=O)(=O)c1ccc(S(N)(=O)=O)cc1)CC2 8855565 LTEKSOJBSGOUEW-OAQYLSRUSA-N 494.616 2.749 0 40 JFAB Cc1ccc2nc(COC(=O)c3ccc4c(c3)S(=O)(=O)c3ccccc3C4=O)cc(=O)n2c1 8882998 OXKRBUDRICQENT-UHFFFAOYSA-N 460.467 2.737 0 40 JFAB CC(C)CCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2c(Cl)cccc2Cl)CC1 9291229 SJEZYKJCCVJHLE-UHFFFAOYSA-N 479.412 2.947 0 40 JFAB COc1ccccc1Nc1nc(N)nc(CSc2ccc(S(=O)(=O)N3CCCC3)cn2)n1 9416165 YHAAVXOKGRYGKZ-UHFFFAOYSA-N 473.584 2.678 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)OCC(=O)N(C)c1ccccc1)n2C 9468473 KYVJKQVRIDSWBM-UHFFFAOYSA-N 486.594 2.743 0 40 JFAB O=C(CNc1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCN(C(=O)c2cccs2)CC1 9477507 GUYWBTPEACDEAS-UHFFFAOYSA-N 490.651 2.709 0 40 JFAB Cc1ccc(NC(=O)CN(Cc2cccs2)C[C@H]2CCCO2)cc1S(=O)(=O)N1CCOCC1 9585104 ICCCKBWYEGFJPH-HXUWFJFHSA-N 493.651 2.697 0 40 JFAB CCN1CCN(c2ccc(NC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)cc2)CC1 9640530 CVIIWWOHIKSIMU-UHFFFAOYSA-N 462.641 2.929 0 40 JFAB Cc1cc(C)cc(N(CC(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)S(C)(=O)=O)c1 9667728 RFHATEUCEIWRSI-IBGZPJMESA-N 459.568 2.617 0 40 JFAB CCOC(=O)c1[nH]c(C)c(C(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c1C 12907835 NZEXHZLBSHFHJG-UHFFFAOYSA-N 487.500 2.974 0 40 JFAB C[C@H](NC(=O)CNC(=O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1)c1ccccc1 13681355 PZIRYQMVBUHIEU-JSOIOWGOSA-N 457.596 2.765 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)Cc1cc(OC)c(OC)c(OC)c1 15711701 GYTQQBNCLGHUCE-UHFFFAOYSA-N 462.568 2.875 0 40 JFAB COc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)C(=O)NCc3ccccc3)cc2c1 19563472 FXPKLMZZOSRQLK-UHFFFAOYSA-N 450.539 2.581 0 40 JFAB O=C(CN1CCN(CCC(=O)N2CCN(c3ccc(F)cc3)CC2)CC1)Nc1ccccc1Cl 24774355 FSYPPCCDUPAMEG-UHFFFAOYSA-N 488.007 2.774 0 40 JFAB COCCCN1C(=O)c2ccc(C(=O)N[C@H](c3ccc(F)cc3)c3nccn3C)cc2C1=O 27417472 CUTRWSBYEBMJQF-HXUWFJFHSA-N 450.470 2.711 0 40 JFAB CC[C@@H](C)[C@H](NC(=O)c1ccccc1)C(=O)N1CCN(CC(=O)Nc2ccc(C)cc2)CC1 32716703 PUYQCVKHGKUISL-YKSBVNFPSA-N 450.583 2.922 0 40 JFAB O=C(c1ccc(-c2nnco2)cc1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 32727731 NLQSVMCEIWQGGZ-UHFFFAOYSA-N 466.441 2.902 0 40 JFAB COc1ccc([C@@H](CNC(=O)c2ccccc2S[C@@H]2CCS(=O)(=O)C2)N2CCOCC2)cc1 32820476 UCZUIVQKLLSCND-IFMALSPDSA-N 490.647 2.778 0 40 JFAB CCN1C(=O)[C@]2(c3ccccc31)[C@@H]1C(=O)N(c3sc(C)c(C)c3C(=O)OC)C(=O)[C@@H]1[C@H]1CCCN12 35843158 ZAXCYTAEYWYOIT-CQBMSCNUSA-N 493.585 2.997 0 40 JFAB COc1cccc(Cn2nnc3c(=O)n(CC(=O)Nc4ccc(C(F)(F)F)cc4)cnc32)c1 40478166 KHMXVACICQTYJW-UHFFFAOYSA-N 458.400 2.702 0 40 JFAB COCCOc1ccc(C(F)(F)F)cc1NS(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C 58148419 CIFYBCAMNYGXCW-UHFFFAOYSA-N 459.446 2.722 0 40 JFAB CCOc1ccc([C@H]2NC(=O)NC(CN3CCC(NC(=O)OC(C)(C)C)CC3)=C2C(=O)OC)cc1 67689664 RCBBGXMNTXGPJU-OAQYLSRUSA-N 488.585 2.855 0 40 JFAB O=S1(=O)CCCCN1c1ccc(S(=O)(=O)N(Cc2ccccn2)Cc2ccco2)cc1 77200810 RZXJRECIVUPVRQ-UHFFFAOYSA-N 461.565 2.996 0 40 JFAB CCCOc1ccc(N2C(=O)C[C@@H](N3CCC4(CC3)C(=O)NCN4c3ccccc3)C2=O)cc1 100172592 TVWNYVJJQLXVPO-JOCHJYFZSA-N 462.550 2.536 0 40 JFAB CCOc1ccc(-c2noc(CN3N=N[C@H]4C(=O)N(c5ccc(F)cc5)C(=O)[C@H]43)n2)cc1OC 101271016 MUQXIPDIRIYWFS-MOPGFXCFSA-N 466.429 2.776 0 40 JFAB O=C(C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2 103505251 ULEKFLVJSLOFJG-SJLPKXTDSA-N 475.998 2.548 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 223213614 RHCGPSGLLGHZML-HXUWFJFHSA-N 463.575 2.762 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 223792935 VOFSCVUCHKWXMZ-QGZVFWFLSA-N 463.575 2.708 0 40 JFAB CCn1c(=O)sc2cc(NC(=O)CN(c3ccc4c(c3)OCCO4)S(=O)(=O)CC)ccc21 225098861 ZQTBRPQSWLFJJS-UHFFFAOYSA-N 477.564 2.649 0 40 JFAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)NCc3nc(-c4ccccc4)no3)s2)c1 225221506 RNGSQDVRKQWCEY-UHFFFAOYSA-N 456.509 2.627 0 40 JFAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 225472846 DYOQFPIRFKEUQR-QGZVFWFLSA-N 466.003 2.902 0 40 JFAB CCc1cc2c(=O)c(-c3nc(C)cs3)coc2cc1OCC(=O)N[C@@H](CCC(=O)O)C(=O)O 256027964 LYCWBCGHIFNWTP-HNNXBMFYSA-N 474.491 2.600 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3cc(C(=O)O)ccc3C)c(=O)n2[C@H]1c1cccs1 408873227 OXQSPJKVRGKDDS-XGHXRCDJSA-N 483.571 2.888 0 40 JFAB COc1cc([C@@H]2CC(=O)N=C3N=CNN32)ccc1OCC(=O)Nc1ccc(Br)cc1 409376877 DSJYTTSMTPSEFY-HNNXBMFYSA-N 472.299 2.651 0 40 JFAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3Cl)c(=O)n2[C@@H]1c1ccc(C(=O)OC)cc1 1466932 UMBFZIIHIIOXSR-JKALPCAWSA-N 482.945 2.848 0 40 JFAB C[C@@H](NC(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccc(S(N)(=O)=O)cc1 3330286 AHLBCPKNVXITFV-OAHLLOKOSA-N 459.549 2.626 0 40 JFAB CCCCn1c(SCC(=O)NCc2ccc(OC)c(OC)c2)nc2cc(S(N)(=O)=O)ccc21 6095249 AXVCGVVEGSXCNZ-UHFFFAOYSA-N 492.623 2.910 0 40 JFAB Cc1cc(NC(=O)CCC(=O)N(C[C@H]2CCCO2)[C@H](C(=O)NC2CCCC2)c2cccnc2)no1 8673018 VZSODILOJVVEDC-YKSBVNFPSA-N 483.569 2.904 0 40 JFAB O=C(Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)c1cc(Cl)c2c(c1)OCCCO2 8750931 LUZDNCGRAQQACP-UHFFFAOYSA-N 470.906 2.914 0 40 JFAB CSCC[C@@H](NC(=O)CCCc1ccccc1)C(=O)N1CCC2(CC1)NCCc1nc[nH]c12 8856739 KELIBUNTDYEODG-OAQYLSRUSA-N 469.655 2.634 0 40 JFAB O=C(CN1C(=O)N[C@@]2(CCCc3sccc32)C1=O)Nc1ccc2nc(N3CCOCC3)sc2c1 8982799 SYZWZBUYKNTOML-HSZRJFAPSA-N 497.602 2.917 0 40 JFAB COc1cccc(C(=O)N[C@@]2(C(F)(F)F)N=C(O)N(CCc3ccc(OC)c(OC)c3)C2=O)c1 9158454 REGBXCADDDNLMV-OAQYLSRUSA-N 481.427 2.700 0 40 JFAB biogenic CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(SCC(=O)Nc3ccc(F)cc3)s2)cc1 9365808 JZPXOUPQKAUQHE-UHFFFAOYSA-N 495.583 2.911 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N[C@@H](c1ccc(Cl)cc1)c1nccn1C 9367082 DBCWTXGCYHISQQ-NRFANRHFSA-N 488.997 2.922 0 40 JFAB CCOC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)c1 9435852 IZWLLWADNYFHGW-UHFFFAOYSA-N 474.564 2.907 0 40 JFAB CN(CC(=O)NCc1ccco1)S(=O)(=O)c1cccc(C(=O)Nc2ccc3c(c2)OCCCO3)c1 9450578 NOLRPGJCQJFCSI-UHFFFAOYSA-N 499.545 2.630 0 40 JFAB O=C(NCCSc1ccc(Br)cc1)c1cccc(S(=O)(=O)N2CCOCC2)c1 10030849 ZPYMDEUXPQFIQG-UHFFFAOYSA-N 485.425 2.992 0 40 JFAB COCCn1c(SCC(=O)Nc2ccc(OC)cc2OC)nc2c(c1=O)S[C@@H](C)C2 11726519 LVWNXHVVSSMUCS-LBPRGKRZSA-N 451.570 2.674 0 40 JFAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)NCc3ccc(N4CCOCC4)nc3)cc2)C1 12172686 KAQWYFVOUYJBKZ-OALUTQOASA-N 472.611 2.515 0 40 JFAB O=C1CCCN1c1ccc(S(=O)(=O)N2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc1 12374543 FUXALFMXIOCWLY-UHFFFAOYSA-N 471.623 2.863 0 40 JFAB COc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3)[C@H](C)C(=O)NC3CCCC3)n2)cc1OC 12480942 YAJHMJFNMYHUCP-GOSISDBHSA-N 492.580 2.833 0 40 JFAB CC(C)N(C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)c1)C(C)C 13056757 UNWKGHLZZNLWQU-IYBDPMFKSA-N 475.007 2.940 0 40 JFAB CC[C@@H](C(=O)Nc1cc(OC)c(OC)cc1C(=O)OC)N(c1ccccc1)S(C)(=O)=O 13711687 URMMSAVSBUIRHR-KRWDZBQOSA-N 450.513 2.674 0 40 JFAB Cc1sc2nc(CS[C@@H](C)C(=O)OCC(=O)c3ccc4c(c3)NC(=O)CO4)[nH]c(=O)c2c1C 16097399 BRFCQKWWVHJXMC-LBPRGKRZSA-N 487.559 2.980 0 40 JFAB CCn1c(COC(=O)/C=C/c2ccc3c(c2)OCO3)nc2cc(S(=O)(=O)N(C)C)ccc21 16684472 XTRQXDHCBXWJPX-UXBLZVDNSA-N 457.508 2.792 0 40 JFAB CCOC(=O)C1=C(CSc2nnc([C@@H]3COc4ccccc4O3)n2C)NC(=O)N[C@H]1c1ccco1 18412292 XBOHVFALEJGTOP-HKUYNNGSSA-N 497.533 2.884 0 40 JFAB COc1ccc([C@@H](C)NC(=O)CN(C)S(=O)(=O)c2ccc(Br)cc2)cc1OC 20011989 AYUNLXGUPUFDJH-CYBMUJFWSA-N 471.373 2.964 0 40 JFAB O=C1[C@@H]2[C@@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1c1ccc(F)cc1 20518153 WUVJXONIDKVXES-ZUVQJFRASA-N 475.451 2.838 0 40 JFAB CCN(CC)S(=O)(=O)c1cc(C(=O)NN2C(=O)N[C@@](C)(CCc3ccccc3)C2=O)ccc1C 23945116 GELIVYRSHBYJQC-DEOSSOPVSA-N 486.594 2.614 0 40 JFAB Cc1ccc(N2C(=O)C[C@H](N3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)C2=O)c(C)c1 25286431 YCKGANZTJUEXTH-NCSHYYEOSA-N 453.564 2.554 0 40 JFAB CCOC(=O)c1c(C)oc(NC(=O)CSc2nccn2-c2cccc(OC)c2)c1C(N)=O 27434403 FWZOTBSDNMUBTQ-UHFFFAOYSA-N 458.496 2.789 0 40 JFAB COc1ccc(-n2ncc(C(=O)NCc3ccccc3Cn3ccnc3)c2C(F)(F)F)nn1 32909627 IONPNZCSFYDZKE-UHFFFAOYSA-N 457.416 2.865 0 40 JFAB Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1C(=O)N[C@@H](C)c1ccc(S(N)(=O)=O)cc1 33026659 IWYZDCLAMGRNLD-KRWDZBQOSA-N 487.603 2.612 0 40 JFAB O=C(N[C@@H](CCc1ccccc1)c1ccccc1)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 40145894 WXBJVXXZRSGBLD-SFTDATJTSA-N 453.564 2.642 0 40 JFAB O=C1CN(c2ccccc2)C(=O)N1CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 40149254 NAJCBGGBCYUUHQ-UHFFFAOYSA-N 464.547 2.572 0 40 JFAB COc1ccc(S(=O)(=O)N[C@H](C(=O)N2CCC[C@H](CN3CCC(C)CC3)C2)C(C)C)cc1 70036788 IZKAJIHNIDJEGO-OFNKIYASSA-N 465.660 2.969 0 40 JFAB COC(=O)c1ccc(COc2ccc(/C=c3/s/c(=C\C(=O)c4ccco4)[nH]c3=O)cc2)cc1 96765934 HQCVTWYCRIPRBH-HCRUVJSOSA-N 461.495 2.887 0 40 JFAB CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(CC(=O)N3CCCC3)cc2)c(C)c1 222791379 JYTZPVNYQXPSNE-UHFFFAOYSA-N 473.595 2.866 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC(C)C)cc1 224666747 BUBLCHZCKWGPDH-SFHVURJKSA-N 463.575 2.697 0 40 JFAB COc1cc(CNS(=O)(=O)c2ccc(OC)c(N3C(=O)CCC3=O)c2)ccc1OC(C)C 224999050 JKJXDGVSJLBNNC-UHFFFAOYSA-N 462.524 2.623 0 40 JFAB O=C(NCC1(c2ccccc2)CCOCC1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 225346751 RBXKDKXQCYOANV-UHFFFAOYSA-N 478.998 2.839 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC(C)C)cc1 225491194 ZKFFWLNISYCHHY-FQEVSTJZSA-N 459.612 2.866 0 40 JFAB COC(=O)[C@]1(CCSC)N[C@H](c2cccs2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21 245229678 CXLBCXITWVXHHO-PABYOWBDSA-N 488.587 2.634 0 40 JFAB Cc1cc(N2CCC[C@](O)(CN(C)C(=O)c3ccc(OCCCN)cc3)C2)c2cnccc2n1 257303111 SFUYGZQNCSPPRO-SANMLTNESA-N 463.582 2.769 0 40 JFAB CC(=O)NCCCCCC(=O)N[C@@H]1C[C@@H](Oc2ccccc2F)[C@H](O)[C@H]1N1CCC(F)(F)CC1 257341817 ZMCATFNOXVJJNN-SQMBMXPBSA-N 485.547 2.619 0 40 JFAB COc1ccccc1N(CC(=O)N(Cc1ccccc1F)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O 260876644 MLMKYAJUIULSEH-QGZVFWFLSA-N 479.574 2.542 0 40 JFAB COc1ccc(N(CC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)S(=O)(=O)c2ccccc2)cc1 408601649 BBHZVGDLGLPKED-UHFFFAOYSA-N 480.546 2.720 0 40 JFAB CCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cccc(C(C)=O)c3)CC2=O)cc1 408658361 RDMGXHJXFJHXGZ-GOSISDBHSA-N 452.463 2.601 0 40 JFAB COc1ccc(N2C(=O)N[C@@H](CCC(=O)N[C@H]3CCc4cc(OC)c(OC)cc43)C2=O)cc1 524730088 VMQIXXROMQASLZ-OALUTQOASA-N 453.495 2.721 0 40 JFAB biogenic COc1cc(CN2CCC(O)(COc3ccccc3F)CC2)ccc1OCCn1cnnc1 585272367 SNIMVKGUJACNGL-UHFFFAOYSA-N 456.518 2.911 0 40 JFAB COc1ccc(CN2CC[C@H](O)[C@@](O)(COc3cccc(C)c3)C2)cc1OCCn1ccnc1 585281645 NVCBDSGRZIRSNZ-UIOOFZCWSA-N 467.566 2.656 0 40 JFAB COc1cc(CN2CCOC[C@](O)(COc3cc(F)cc(F)c3)C2)ccc1OCCn1ccnc1 585287250 LLLIQEFMDOEQNZ-VWLOTQADSA-N 489.519 2.891 0 40 JFAB CNS(=O)(=O)c1cccc([C@@H](C)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2ccco2)c1 589560990 DAVONBZKNWOPLL-IERDGZPVSA-N 467.547 2.632 0 40 JFAB COCC12CCCCN(C(=O)c3cn(C)cn3)CCOc3ccccc3C(=O)N(CC1)CC2 643575650 WSLOSODSAYLDAM-UHFFFAOYSA-N 454.571 2.994 0 40 JFAB CSCC[C@@H](NC(=O)/C(=C/c1ccco1)NC(=O)c1ccc(Br)o1)C(=O)O 8721648 QAGHBVGOQUJSMF-ZGSOTFDTSA-N 457.302 2.729 0 40 JFAB Cc1nn(CC(=O)N[C@@H](Cc2ccccc2)c2ccccc2)c(C)c1S(=O)(=O)N1CCOCC1 8746233 GCMUDSBIRJERST-QHCPKHFHSA-N 482.606 2.621 0 40 JFAB CCN(C(=O)CSc1nc2sc3c(c2c(=O)n1CC)CC[C@@H](C)C3)[C@@H]1CCS(=O)(=O)C1 9003943 GOWFXZOCKHHBBJ-ZIAGYGMSSA-N 483.681 2.730 0 40 JFAB CCOc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)NC[C@H]3CCCO3)CC2=O)cc1 9191227 GIOADMPOYSAELP-FXAWDEMLSA-N 451.523 2.986 0 40 JFAB Cc1cc(C)cc(N2C[C@H](c3nnc(NC(=O)CN4C(=O)c5ccccc5C4=O)s3)CC2=O)c1 9198434 QMXWIPGASJQRAF-OAHLLOKOSA-N 475.530 2.910 0 40 JFAB O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 9223924 FVDOMTIOSMWEAQ-UHFFFAOYSA-N 465.959 2.510 0 40 JFAB COc1cc(C(=O)N[C@@H]2C(=O)Nc3c(c(C)nn3C)[C@H]2c2ccccc2)cc(OC)c1OC 9252700 VCPKFCUSIKXHKE-UXHICEINSA-N 450.495 2.637 0 40 JFAB COCCCN1C(=O)NC(=O)/C(=C2\C[C@H](c3cn(Cc4ccccc4)c4ccccc34)NN2)C1=O 9409754 WNNJRYTVQZARFS-DDYOIZNJSA-N 473.533 2.598 0 40 JFAB O=C(NCCc1ccc2c(c1)OCCO2)c1cccc(S(=O)(=O)NCc2ccccc2)c1 9727804 SXWSSEBQAFPVAP-UHFFFAOYSA-N 452.532 2.909 0 40 JFAB COc1ccc(OC)c2sc(N(CCN(C)C)C(=O)c3ccc(S(C)(=O)=O)cc3)nc12 12342340 DKOSLRIRFZWOKB-UHFFFAOYSA-N 463.581 2.925 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC[C@@H](c1ccccc1)N1CCCC1 12585964 REJYTEOEEZEJMX-QHCPKHFHSA-N 457.596 2.583 0 40 JFAB C[C@@H]1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)NC[C@@H]2OCCc3ccccc32)cc1 12637378 DGSGBNHKMZXCHL-VGSWGCGISA-N 464.609 2.842 0 40 JFAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CN3C(=O)CCOc4ccccc43)cc2)nc(C)n1 12766078 HSSIFOWPUOLHMO-UHFFFAOYSA-N 481.534 2.648 0 40 JFAB Cc1sc2ncnc(N[C@H](C)C(=O)N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)c2c1C 12795780 DKTZVEVMEDKVTE-DNVCBOLYSA-N 481.578 2.619 0 40 JFAB CCOC(=O)[C@@H]1CCCN(C(=O)c2cc(CN3C(=O)c4ccccc4C3=O)ccc2OC)C1 12918426 XRMFLQMEPGGDBK-QGZVFWFLSA-N 450.491 2.907 0 40 JFAB C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)N1CCN(c3ncc(C(F)(F)F)cc3Cl)CC1)C2=O 13117588 VAUFCYGRYHPDJD-RNODOKPDSA-N 487.910 2.903 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(=O)O)cc3)c(=O)n2[C@@H]1c1ccc(F)cc1 13139594 XNKILWFYEHUPLW-JKALPCAWSA-N 466.490 2.636 0 40 JFAB CCOC(=O)[C@H]1CCCN(C(=O)NCCCCCCNC(=O)N2CCC[C@H](C(=O)OCC)C2)C1 19075039 ZLYPFDNHZCTKAM-PMACEKPBSA-N 482.622 2.516 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C[C@@H](O)COc3ccc(C(=O)c4ccccc4)cc3)CC2)cc1 19879900 LDLNMAIFTMCCIG-XMMPIXPASA-N 494.613 2.972 0 40 JFAB COCCn1nnnc1[C@@H](c1cc2c(C)ccc(C)c2[nH]c1=O)N1CCN(c2ccccc2F)CC1 20083344 AAMBKFHMLMUPAK-XMMPIXPASA-N 491.571 2.829 0 40 JFAB O=C(NCCN1CCN(Cc2ccccc2Cl)CC1)C(=O)Nc1ccc(Br)cc1 20494174 DTMGIFHRDTUDCO-UHFFFAOYSA-N 479.806 2.975 0 40 JFAB CC(C)(C)N1C(=O)[C@H]2[C@@H](C1=O)[C@H]([C@H](O)c1ccc(Cl)cc1)N[C@@]21C(=O)Nc2ccccc21 20572327 BFNZVVRVIRCIOX-QRYDCHBUSA-N 453.926 2.593 0 40 JFAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CSc1nnc(C[C@H]2CCS(=O)(=O)C2)o1 21625666 QZDXAFJRWCYRJP-CYBMUJFWSA-N 497.624 2.689 0 40 JFAB O=C(NCC1(N2CCOCC2)CCCCC1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 22069606 SNOYSPRPGAKEFR-UHFFFAOYSA-N 484.062 2.892 0 40 JFAB O=C(Nc1c2c(nn1-c1ccccc1)CCC2)c1cccc(S(=O)(=O)N2CCOCC2)c1 22088018 XMGIUCPBEBHXOG-UHFFFAOYSA-N 452.536 2.634 0 40 JFAB C[C@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)N1CCN(CC(=O)Nc2ccccc2Cl)CC1 22787926 WXRKGJCHJRKMRG-CQSZACIVSA-N 490.029 2.572 0 40 JFAB Cc1cccc(N(CC(=O)NCCCN2CCN(C)CC2)S(=O)(=O)c2ccc(Cl)cc2)c1 22935000 PXFHXRSDQLJXBL-UHFFFAOYSA-N 479.046 2.597 0 40 JFAB COc1cc2nc(CN3CCOCC3)n(CC(=O)Nc3ccc(Cl)cc3C)c(=O)c2cc1OC 26397002 FGHMFYWDYYGBDH-UHFFFAOYSA-N 486.956 2.846 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(N4CCCCC4=O)cc3)CC2)cc1C 30963170 KVROISADFBWOGM-UHFFFAOYSA-N 455.580 2.967 0 40 JFAB O=C([C@H]1CN(C(=O)c2ccc(Cl)c(N3CCCC3=O)c2)c2ccccc2O1)N1CCOCC1 32788168 WXIUCTAURSHPPF-OAQYLSRUSA-N 469.925 2.733 0 40 JFAB O=C(Cc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1)N1CCN(c2ncccn2)CC1 32913150 WPXAYESSSYFZLJ-UHFFFAOYSA-N 471.970 2.822 0 40 JFAB COC(=O)Cn1/c(=N/C(=O)c2cccc(N3C(=O)CCC3=O)c2)sc2c(C)cc(C)cc21 100910661 ABTXNMIHGBFLCB-VHXPQNKSSA-N 451.504 2.887 0 40 JFAB CC(C)OC(=O)CN1C(=O)[C@H]2[C@@H]3C[C@@H]([C@H]2C1=O)[C@H]1Sc2[nH]c(=O)sc2[C@H](c2cccs2)[C@H]31 107440566 HBLVDLZQMWYJPL-IOXDDUNPSA-N 490.628 2.923 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 222623967 CIVSQFWUCLYNMR-QGZVFWFLSA-N 463.575 2.878 0 40 JFAB COc1ccc(S(=O)(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)cc1C(=O)N1CCCCC1 223850330 QKWXSFKBMBCTFZ-MRXNPFEDSA-N 480.608 2.764 0 40 JFAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1ccc(CN2CCCC2=O)cc1 224017048 KAHMABWZIBPTOL-JOCHJYFZSA-N 473.595 2.679 0 40 JFAB CN(C)S(=O)(=O)c1ccc(OCCNS(=O)(=O)Cc2ccc(Cl)cc2Cl)cc1 224231213 XMFBCEQZTUECSX-UHFFFAOYSA-N 467.396 2.742 0 40 JFAB COc1ccc(OC)c(N(CC(=O)NCc2cccc(CN3CCCCC3)c2)S(C)(=O)=O)c1 224654141 DUBORSHUJHTYFM-UHFFFAOYSA-N 475.611 2.772 0 40 JFAB CCOc1ccc(C(=O)N2CCC(C(N)=O)CC2)cc1CN(c1ccc(F)cc1)S(C)(=O)=O 224805059 PELMUOJKHGVZQN-UHFFFAOYSA-N 477.558 2.528 0 40 JFAB CCn1c(SCC(=O)Nc2cc(F)ccc2C)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1 408596983 XIFBQQSYLZVCAX-IBGZPJMESA-N 487.557 2.948 0 40 JFAB COc1ccc(N(CC(=O)NCCCn2ccnc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 408619339 HIABOKBJZGWXSU-UHFFFAOYSA-N 472.567 2.611 0 40 JFAB Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3ccc(I)o3)C2=O)cc1 409017107 JXMQHQXMMWNFCL-MDWZMJQESA-N 451.220 2.724 0 40 JFAB CN1CC[C@@H](C(=O)N2CCO[C@@](COc3ccc(F)cc3)(CC(=O)N(C)Cc3ccccc3)C2)C1 585284856 JTODAIYISDQEIV-AMGIVPHBSA-N 483.584 2.803 0 40 JFAB COCCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@H]1COc1ccc(C(=O)OC)cc1 2718190 YEOGKLVROHTBMX-HXUWFJFHSA-N 474.579 2.990 0 40 JFAB O=C(COC(=O)[C@@H]1COc2ccccc2O1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 3405130 WSRXOZBOESCNMM-IBGZPJMESA-N 466.412 2.864 0 40 JFAB CN1C(=O)N(C)[C@]2(c3ccccc3)Nn3c(s/c(=C\c4ccccc4F)c3=O)=N[C@@]12c1ccccc1 8686800 RFFDZWYVIMUFAR-LUXHZTLPSA-N 499.571 2.758 0 40 JFAB O=C(c1ccc(-n2cncn2)cc1)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 8762605 QCRBLKHNKKGXDB-UHFFFAOYSA-N 466.350 2.721 0 40 JFAB C[C@H](NC(=O)C1CCC(CNS(=O)(=O)c2ccc(Cl)cc2)CC1)C(=O)NCc1ccco1 9047412 MOZRCHHXSWGFAM-GTPINHCMSA-N 482.002 2.839 0 40 JFAB COc1cc2c(cc1OC)[C@H](c1c(O)[nH]c(=O)n(-c3cccc(C(F)(F)F)c3)c1=O)NCC2 9330779 RCKCTAIGEUHILJ-GOSISDBHSA-N 463.412 2.503 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2cc(C(=O)OCC(=O)NC3CCCCC3)ccc2Cl)C[C@@H](C)O1 9437571 ZHZDFXBMLHQWJY-GASCZTMLSA-N 472.991 2.744 0 40 JFAB O=C(OCc1cc(=O)n2ccsc2n1)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 9586753 RVMCDTQZGDICHY-UHFFFAOYSA-N 499.526 2.685 0 40 JFAB C[C@@H](Sc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)C(=O)N(C)[C@H]1CCS(=O)(=O)C1 9643508 JWTOOVFHLFRKDH-HIFRSBDPSA-N 459.597 2.887 0 40 JFAB COc1ccc(CNc2nnc(SCC(=O)NN3C(=O)NC4(CCCCC4)C3=O)s2)cc1 9762723 PUDMBZMBZUWJJZ-UHFFFAOYSA-N 476.584 2.537 0 40 JFAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccn2)c2ccc(F)cc2)cc1OC 10034880 BKCIVZDKCNKJGL-UHFFFAOYSA-N 459.499 2.750 0 40 JFAB Cn1ccnc1[C@H](NC(=O)CCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)c1ccc(F)cc1 10656525 GJDPBHXOGSVXPH-JOCHJYFZSA-N 471.496 2.820 0 40 JFAB COc1cccc(NC(=O)CN(C)C(=O)c2ccc3c(c2)S(=O)(=O)N=C2CCCCCN23)c1 12522554 MVRZQEKSUOAIEW-UHFFFAOYSA-N 470.551 2.887 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)NCc2ccc(C(=O)OCC(=O)NCc3ccccc3)cc2)cc1 12634918 QCOUDXGZLIBADD-UHFFFAOYSA-N 495.557 2.597 0 40 JFAB C[C@H](NC(=O)c1ccc2c(c1)C(=O)N(CCCN1CCOCC1)C2=O)c1ccc(F)cc1F 12800926 BCOJGMUHVSLKPG-HNNXBMFYSA-N 457.477 2.774 0 40 JFAB CC(C)C[C@@H](C(=O)NC[C@H]1CCCO1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 12879588 XICLZARINLFOAF-BXEPQMNJSA-N 452.555 2.913 0 40 JFAB biogenic O=C(N[C@H]1CCSc2ccc(F)cc21)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 12923714 VIUPLVVZGWCBKR-KRWDZBQOSA-N 454.520 2.953 0 40 JFAB CC(=O)Nc1ccc(NC(=O)COC(=O)[C@H](CC(C)C)N2C(=O)c3ccccc3C2=O)cc1 13163753 OCVKIBUKQAPUGY-FQEVSTJZSA-N 451.479 2.838 0 40 JFAB CC1CCC2(CC1)NC(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N(C)Cc3ccccc3)cc1)C2=O 13164872 HGAPGBJZTMFCDB-UHFFFAOYSA-N 498.605 2.947 0 40 JFAB CC[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N(c1ccc(C)cc1)S(C)(=O)=O 13713779 WNGJDVLQBBDLEP-NRFANRHFSA-N 479.624 2.963 0 40 JFAB O=C(CCNC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)NC1CCCCC1 13731096 ASPQNLRMKFSOSW-UHFFFAOYSA-N 456.008 2.696 0 40 JFAB CCS(=O)(=O)N(CC(=O)Nc1sc2c(c1C(=O)OC)CCCC2)c1ccc2c(c1)OCO2 14397840 DGCRDXRHAPUXKP-UHFFFAOYSA-N 480.564 2.937 0 40 JFAB CCn1c(CN(c2ccc(C)cc2)S(C)(=O)=O)nnc1SCC(=O)N1CCC(C)CC1 19925839 QNILIXFSDZWXBW-UHFFFAOYSA-N 465.645 2.923 0 40 JFAB COc1ccccc1CN1C(=O)[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 20611335 KFBIRVXIQRCULY-DSZDGCDSSA-N 483.524 2.564 0 40 JFAB biogenic C[C@@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)N1CCN(CC(=O)Nc2ccccc2Cl)CC1 22787920 WXRKGJCHJRKMRG-AWEZNQCLSA-N 490.029 2.572 0 40 JFAB C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)C2CCN(C(=O)c3cccs3)CC2)C1=O 23818291 TXSHPXKLYYGMEE-HSZRJFAPSA-N 454.552 2.575 0 40 JFAB CCC(CC)[C@@H](CNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(C)s2)C1)N1CCOCC1 30943946 QEIYCEIKHYZWHJ-VQTJNVASSA-N 471.689 2.710 0 40 JFAB COc1cc(OC)c(NC(=O)C2CCN(S(=O)(=O)c3c(C)n[nH]c3C)CC2)cc1Cl 32796475 PDTZIHSHLWHMOK-UHFFFAOYSA-N 456.952 2.737 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NCc2nnc3ccc(C(F)(F)F)cn23)cc1 32835928 VAXVTZQUXPWFDN-INIZCTEOSA-N 467.473 2.526 0 40 JFAB CN1CCN(S(=O)(=O)c2ccc(SCc3cc(Cl)c4c(c3)OCCO4)nc2)CC1 34872128 ARWJTRFAOKJNEV-UHFFFAOYSA-N 455.989 2.735 0 40 JFAB CCn1c(SCC(=O)NC2CCCCC2)nnc1[C@H](CO)NC(=O)c1cccc(Cl)c1 38536828 XVBDQKSFQLYBJV-KRWDZBQOSA-N 466.007 2.956 0 40 JFAB COc1ccc(-c2cc(C(=O)NC[C@@H]3CCCN4CCCC[C@H]34)nn2[C@@H]2CCS(=O)(=O)C2)cc1 79193085 CJKOZYLAMNPKQZ-MIZPHKNDSA-N 486.638 2.913 0 40 JFAB biogenic CCc1ccc(C(=O)N2CCN(C(=O)c3nnn4c3CO[C@H](c3ccc(OC)cc3)C4)CC2)cc1 97943554 HTYVGWYVHBTPGG-QHCPKHFHSA-N 475.549 2.719 0 40 JFAB O=C(CC12CC3CC(CC(C3)C1)C2)N1CCN(CCN2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)CC1 103404837 VRKFEYJZNXVQPA-SZZAIDRYSA-N 453.627 2.768 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccc(-n4ccnc4C)cc3)C2)cc1 216335741 VTOMQIPGCSQPMK-HXUWFJFHSA-N 468.579 2.906 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 222504234 SXJNAXSKANZPLD-QGZVFWFLSA-N 466.003 2.886 0 40 JFAB COc1ccc(N(CC(=O)Nc2nnc(SCC(C)C)s2)S(C)(=O)=O)c(OC)c1 222914811 GPOIISZEQGPOJL-UHFFFAOYSA-N 460.603 2.708 0 40 JFAB COC(=O)c1c(NS(=O)(=O)c2ccc(OC)c(N3C(=O)CCC3=O)c2)sc2c1CCCC2 224024313 OZYLQPMJOPNYIR-UHFFFAOYSA-N 478.548 2.876 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 224208008 RGXAZKYRYZHXLJ-OAQYLSRUSA-N 481.565 2.983 0 40 JFAB COc1ccc(-c2nnc(NS(=O)(=O)c3ccc(OC)c(N4C(=O)CCC4=O)c3)s2)cc1 225553962 LBDIWUXJOFDZKZ-UHFFFAOYSA-N 474.520 2.677 0 40 JFAB COc1ccc(OC)c(N([C@@H](C)C(=O)NCC2(c3ccccc3)CCOCC2)S(C)(=O)=O)c1 225814226 DJDHSGQCTJTDJY-SFHVURJKSA-N 476.595 2.723 0 40 JFAB COc1ccc(OC)c(N([C@@H](C)C(=O)Nc2nnc(SC(C)C)s2)S(C)(=O)=O)c1 225875822 PRPIBXLDSPSQAI-NSHDSACASA-N 460.603 2.849 0 40 JFAB Cc1ccc(N2C[C@@]3(CCN(C(=O)c4ccccc4OCCN4CCOCC4)C3)OC2=O)cc1 257245161 IOHKHGNLMMOIEN-SANMLTNESA-N 465.550 2.948 0 40 JFAB CC(C)n1nccc1CN1CCO[C@](COc2ccc(Cl)cc2)(CC(=O)N2CCN(C)CC2)C1 257249019 JGIWURPITYMALP-RUZDIDTESA-N 490.048 2.932 0 40 JFAB NC(=O)C[C@H]1CN(C(=O)c2ccc3c(c2)OCO3)CC[C@@H]1Oc1cccc(Br)c1 257334218 YFBLRGNJAAPYMX-YOEHRIQHSA-N 461.312 2.963 0 40 JFAB Cc1cc(NC(=O)CN2CCO[C@H](c3cc(CCOc4ccc(Cl)cc4)n(C)n3)C2)nn1C 257341736 ZLTMRPLBHQHFAD-NRFANRHFSA-N 472.977 2.749 0 40 JFAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 261004901 FTSHXCJRNFFOMB-MSOLQXFVSA-N 493.601 2.932 0 40 JFAB COC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(C(=O)OC)cc2)cc1 408661034 APLTVSPODMIBMC-UHFFFAOYSA-N 456.451 2.551 0 40 JFAB Cc1cc(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c(C)cc1Br 408672724 ZPZKVBUJAGNKRA-JCNUMZABSA-N 477.355 2.967 0 40 JFAB CC(=O)N1CCN(CC2(O)CCN(c3ccccc3F)CC2)C[C@](O)(COc2cc(C)cc(C)c2)C1 585286637 HGDBIWFBUADOPO-MUUNZHRXSA-N 499.627 2.748 0 40 JFAB Cn1c(=O)c2c(nc(SCc3nnc(-c4ccccc4)o3)n2Cc2ccccc2)n(C)c1=O 930482 UDBKRMRJWDNTRG-UHFFFAOYSA-N 460.519 2.824 0 40 JFAB Cc1ccc2[nH]c(C3CCN(S(=O)(=O)c4ccc(S(=O)(=O)NC5CC5)cc4)CC3)nc2c1 1335099 FGENIKBZZNOMMO-UHFFFAOYSA-N 474.608 2.880 0 40 JFAB COc1ccc(Cc2nn3c(=O)/c(=C/c4ccc(C(C)(C)C)cc4)sc3nc2=O)cc1OC 2258652 PGNCPLQYEMOJBO-STZFKDTASA-N 463.559 2.964 0 40 JFAB Cc1cc(C)nc(-n2nc(C)cc2NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)n1 3211320 YVNQYZNDRFJBRM-UHFFFAOYSA-N 490.973 2.514 0 40 JFAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)N(CC(C)C)[C@H]2CCS(=O)(=O)C2)cc1 3352755 RDNAYTXBPHSRKX-IBGZPJMESA-N 494.635 2.806 0 40 JFAB COc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1S(=O)(=O)NCc1ccccn1 6191398 HDISFIIRPSADKL-UHFFFAOYSA-N 466.563 2.531 0 40 JFAB Cc1cc(NC(=O)CCC(=O)N(C[C@@H]2CCCO2)[C@H](C(=O)NC2CCCC2)c2cccnc2)no1 8673017 VZSODILOJVVEDC-RDPSFJRHSA-N 483.569 2.904 0 40 JFAB O=C(Nc1nc(-c2ccc3c(c2)OCO3)cs1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 8966235 NVXLODLCVXBHIQ-UHFFFAOYSA-N 473.532 2.812 0 40 JFAB COc1ccc(NCC(=O)Nc2ccc(Cl)cc2F)cc1S(=O)(=O)N1CCOCC1 9119469 AEYWXFYPSGZPNM-UHFFFAOYSA-N 457.911 2.559 0 40 JFAB CC(=O)c1cccc(NC(=O)CCC(=O)N2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)c1 9491228 UJFVGDDKULAAEA-UHFFFAOYSA-N 471.579 2.758 0 40 JFAB COc1ccc(Cl)cc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2)C1 9525897 CVRXQDMKUFAXHU-CYBMUJFWSA-N 480.304 2.677 0 40 JFAB CN(Cc1cnn(-c2ccccc2)c1)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 9730007 WLEXHZAMXABTAW-UHFFFAOYSA-N 496.589 2.703 0 40 JFAB Cc1cccc(-n2c(SCC(=O)c3c[nH]c(C(=O)N4CCCC4)c3)nnc2N2CCOCC2)c1 9883043 JOOSEXZQCHDGRR-UHFFFAOYSA-N 480.594 2.951 0 40 JFAB Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)CNS(=O)(=O)c3ccccc3)cc2)cc1 10040801 SVBZOEMNZRUHOI-UHFFFAOYSA-N 467.499 2.919 0 40 JFAB COc1ccc(Cl)cc1N1CCn2c1nc1c2c(=O)n(CCc2ccccc2)c(=O)n1C 10272341 VDLOFHHEVLCCJT-UHFFFAOYSA-N 451.914 2.953 0 40 JFAB CC(C)NS(=O)(=O)Cc1ccc(CNC(=O)Cc2cc(Cl)c3c(c2)OCCO3)cc1 10754679 NEVGBEYWYJIOBF-UHFFFAOYSA-N 452.960 2.798 0 40 JFAB CCN(C(=O)[C@H](C)OC(=O)c1cc(-c2ccco2)nc2c1cnn2C(C)C)[C@H]1CCS(=O)(=O)C1 11047367 SETUZNBUJMYDEL-HOTGVXAUSA-N 488.566 2.853 0 40 JFAB CCOC(=O)C1=C(COC(=O)c2cc3ccccc3oc2=O)NC(=O)N[C@@H]1c1ccc(OC)cc1 11341491 OGXBEIKIXYUGLQ-OAQYLSRUSA-N 478.457 2.830 0 40 JFAB CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)C[C@H]2Sc3ccccc3NC2=O)cc1 12425564 NQVORVFFBQYCFW-AUUYWEPGSA-N 491.591 2.747 0 40 JFAB COc1ccc(N(CC(=O)NC2CCCCC2)C(=O)Cn2nnc(-c3ccc(F)cc3)n2)cc1OC 12705135 YINDIXDAMUBGNI-UHFFFAOYSA-N 496.543 2.979 0 40 JFAB O=C1N[C@@]2(CCc3ccccc32)C(=O)N1CC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 12794554 OOFCQLRPMOXIAK-RXFWQSSRSA-N 461.518 2.905 0 40 JFAB Cc1nnc(SCC(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)n1C1CCCCC1 12854262 BWNUICQVZLHODM-NRFANRHFSA-N 485.610 2.695 0 40 JFAB CC(C)(C)OC(=O)NCCC(=O)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 12982508 HUIUXTBZNVPZFL-UHFFFAOYSA-N 466.387 2.741 0 40 JFAB CCOC(=O)c1[nH]c(C)c(C(=O)N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)c1C 12999693 JWEBKSDFNIKUND-UHFFFAOYSA-N 453.948 2.608 0 40 JFAB COc1ccc(C[C@H](NC(C)=O)C(=O)NC2CCN(C(=O)Nc3ccc(C)cc3)CC2)cc1OC 13085422 OTELBPSLTDEVQX-QFIPXVFZSA-N 482.581 2.872 0 40 JFAB O=S(=O)(c1ccccc1F)N1CCN(Cc2cc3c(cc2Br)OCCO3)CC1 13114775 YQGBNOCXPHRKCJ-UHFFFAOYSA-N 471.348 2.866 0 40 JFAB CC[C@@H](C(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1)N(c1ccccc1)S(C)(=O)=O 13685919 GQBPJTWMXUGFHG-RXVVDRJESA-N 459.568 2.779 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3O)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1 16688850 DFHMKKZXOKHPAR-YJADQXIJSA-N 494.569 2.911 0 40 JFAB O=C(c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc12)N1CCC[C@H]1c1cccs1 16695166 ANHPLOCENVWILY-IBGZPJMESA-N 473.576 2.588 0 40 JFAB CCOC(=O)c1s/c(=N\C(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)n(C)c1C 16837236 AYJUCTJMDCQRAM-FJKVCDNZSA-N 479.624 2.979 0 40 JFAB O=c1c2nnn(-c3ccc(F)cc3)c2ncn1Cc1nc(-c2cccc(Br)c2)no1 16843390 VMIFMAYJTJAJIL-UHFFFAOYSA-N 468.246 2.977 0 40 JFAB O=C(NCc1cccs1)C(=O)NC[C@H](c1ccco1)S(=O)(=O)c1ccc(Cl)cc1 17169766 JLQSLKKXOGOGQR-QGZVFWFLSA-N 452.941 2.942 0 40 JFAB COc1ccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(C)ccc3OC)C2)cc1OC 20016967 DSYCVFQYEGBPDF-SFHVURJKSA-N 462.568 2.738 0 40 JFAB O=C1Nc2ccccc2/C1=N\Nc1nc(Nc2cccc(Br)c2)nc(N2CCOCC2)n1 21964859 CPNZAMOBWXRVAL-UHFFFAOYSA-N 495.341 2.983 0 40 JFAB CN(C)S(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc(F)c(-c3nnc4n3CCCCC4)c2)cc1 22759009 AEDAXCDVLDRDIK-UHFFFAOYSA-N 493.586 2.862 0 40 JFAB O=C(CN1CCN(CC(=O)N2CCOCC2)CC1)Nc1ccccc1Sc1ccc(Cl)cc1 22781028 MYVFVOMBZKYDKH-UHFFFAOYSA-N 489.041 2.906 0 40 JFAB CCOc1ccc(CCNC(=O)CCNS(=O)(=O)c2cccc(C(C)=O)c2)cc1OCC 23236668 GRVAWPWVVBFDMO-UHFFFAOYSA-N 462.568 2.714 0 40 JFAB COc1ccc(OC)c(-c2nn(-c3ccccc3)cc2C(=O)N2CCCN(S(C)(=O)=O)CC2)c1 24776399 ZULGFKOQBQVSTO-UHFFFAOYSA-N 484.578 2.664 0 40 JFAB COc1ccc2c(c1)CCC[C@@]21NC(=O)N(C[C@@H](O)COc2ccc(Br)cc2)C1=O 24981790 YDFOSXRCFWANOD-OPAMFIHVSA-N 475.339 2.981 0 40 JFAB CN(Cc1ccc(OC(F)F)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1 25055222 JXKGWNMYNKUQRZ-UHFFFAOYSA-N 468.522 2.900 0 40 JFAB Cn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)NC1CCN(Cc2ccc(Cl)cc2)CC1 32842935 GUVGZMADCPSOHR-UHFFFAOYSA-N 465.019 2.857 0 40 JFAB O=C(CCCC[C@@H]1[C@H]2NC(=O)N[C@@H]2CS1(=O)=O)Nc1ccc(Br)c(C(F)(F)F)c1 32854916 PDUBPLWHUAFYKU-NFAWXSAZSA-N 498.321 2.814 0 40 JFAB CCOc1ccc(NC(=O)[C@H]2CCCN(C(=O)N(CC)CC)C2)cc1S(=O)(=O)N1CCCC1 32913095 CADMJZMKXLEDIQ-SFHVURJKSA-N 480.631 2.982 0 40 JFAB COc1ccc(OC)c(CN2CCN(C(=O)CCNS(=O)(=O)c3ccc4ccccc4c3)CC2)c1 33024161 SZEWFDSNIHWCFR-UHFFFAOYSA-N 497.617 2.870 0 40 JFAB CN1C(=O)c2ccc(NC(=O)CCc3nc(CSc4nc(-c5ccccc5)n[nH]4)no3)cc2C1=O 33270765 QKHHAFMQUYBBFN-UHFFFAOYSA-N 489.517 2.944 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccncc3)c(=O)n2[C@H]1c1ccccc1OC(C)C 33714557 ATGYQJHVMZBKLR-FGGAIWKESA-N 463.559 2.981 0 40 JFAB COc1ccc(NC(=O)[C@H](Sc2ccc(S(=O)(=O)N3CCN(C)CC3)cn2)C(C)C)cc1 34890304 BKGCSAIZNMKYFY-OAQYLSRUSA-N 478.640 2.782 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@H](C)c3ccc(OC)c(OC)c3)C2)cc1 36107352 DOMDTBHKVDNODW-SJLPKXTDSA-N 462.568 2.991 0 40 JFAB Cc1cccc(Sc2nccn3c(=O)n(CC(=O)N4CCN(c5ccccc5)CC4)nc23)c1 49008826 UZSDFNFMWHKAAF-UHFFFAOYSA-N 460.563 2.699 0 40 JFAB CCOC(=O)C1CCN([C@@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2C(C)(C)CC)CC1 57595175 UJSUGGAGGPORSN-NRFANRHFSA-N 496.568 2.753 0 40 JFAB COc1cc(NC(=O)CN2C(=O)N[C@@H](c3ccc(SC)cc3)C3=C2COC3=O)cc(OC)c1 71326854 FPNJUCADXPCLMA-NRFANRHFSA-N 469.519 2.942 0 40 JFAB CC[C@H](C)[C@@H](NC(=O)CNC(=O)Cc1c(C)c2c(cc(C)c3c(C)coc32)oc1=O)C(=O)O 208175176 ZTUUBFYOBDOHPM-WIUDPPPLSA-N 456.495 2.739 0 40 JFAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 222965510 WDHUHPGLMPKUNK-GOSISDBHSA-N 463.575 2.925 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O 223787019 VJLMBCCPNCAXBF-QGZVFWFLSA-N 479.574 2.544 0 40 JFAB O=S(=O)(Cc1cccc(Cl)c1)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224310623 PXZKGVNKFYFJTA-UHFFFAOYSA-N 458.989 2.623 0 40 JFAB COc1ccccc1OCCNC(=O)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 224385834 GJHMZBBITMGKGV-NRFANRHFSA-N 460.596 2.865 0 40 JFAB CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 224638974 KCAVFTDEDIGZPP-MRXNPFEDSA-N 491.997 2.817 0 40 JFAB CCSc1nnc(NC(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)s1 225791039 SNJDOAUGPKYECM-UHFFFAOYSA-N 451.393 2.817 0 40 JFAB CN1CCN(C(=O)C[C@H]2CN(C(=O)CC3(O)CCCCC3)CC[C@@H]2Oc2ccccc2)CC1 257223747 DYQUNKDVZGNYPS-GMAHTHKFSA-N 457.615 2.532 0 40 JFAB CC(C)Cc1cc(C(=O)N2CC[C@H]3NC(=O)COc4ccccc4C/C=C/C[C@H]3C2)nc(O)n1 257257665 KQPRPTOAVUUQBZ-AWJROHARSA-N 464.566 2.909 0 40 JFAB NC(=O)c1cnn2c([C@@H]3CCCCN3C(=O)c3cccc(OCCN4CCCC4)c3)ccnc12 257274426 NLAOSQUSAAUETG-NRFANRHFSA-N 462.554 2.670 0 40 JFAB CCOC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)cc1 408597287 URZHOWGQCYSZDL-UHFFFAOYSA-N 482.942 2.555 0 40 JFAB CCOC(=O)c1c(NC(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)sc2c1CCC2 408629660 FTNGJXRVYBTXKS-UHFFFAOYSA-N 466.537 2.547 0 40 JFAB COc1ccccc1N(CC(=O)Nc1ccccc1C(=O)NCc1ccco1)S(C)(=O)=O 409132362 XMZXXWUMRHPXQM-UHFFFAOYSA-N 457.508 2.623 0 40 JFAB COc1ccc([C@H](CNC(=O)CC2(c3oc(C)cc(=O)c3O)CCOCC2)N(C)C)cc1OC 1547138665 PFCIOSMWSKITLO-SFHVURJKSA-N 474.554 2.528 0 40 JFAB biogenic Cn1c(=O)c2c(nc(SCC(=O)NC(C)(C)C)n2Cc2cccc3ccccc23)n(C)c1=O 930520 VYPMKYLWUMHDGR-UHFFFAOYSA-N 465.579 2.642 0 40 JFAB CC(=O)Nc1ccc(NC(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccc3ccccc3c2)cc1 2641638 YTYQSIFFULNRNZ-IRLDBZIGSA-N 453.520 2.561 0 40 JFAB Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCO4)C2=O)c(C)n1C[C@@H]1CCCO1 3406285 ZQFQSOXTLTZPQN-XDHUDOTRSA-N 453.495 2.663 0 40 JFAB CCC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)c1snc(C(N)=O)c1N 6500945 LRYIBPCXMDZFNX-HNNXBMFYSA-N 461.588 2.559 0 40 JFAB CSc1nc(N2CCOCC2)c2cnn(CCNC(=O)c3c(F)cccc3Cl)c2n1 8947246 FDXVJPDUHXLCDD-UHFFFAOYSA-N 450.927 2.607 0 40 JFAB O=C(CCC(=O)N(CC(=O)NC1CCCC1)c1ccc2c(c1)OCCO2)Nc1ccccn1 8995015 STAYDZUZRNQCKI-UHFFFAOYSA-N 452.511 2.664 0 40 JFAB CCOc1ccccc1CCC(=O)OCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 9168593 JOMHDCDHCMMJDN-UHFFFAOYSA-N 460.552 2.984 0 40 JFAB Cc1cc(-n2c(C)cc(C(=O)COc3ccc(S(=O)(=O)N4CCCC4)cc3C(N)=O)c2C)no1 9349280 HMCVZOWMMPWTFO-UHFFFAOYSA-N 486.550 2.536 0 40 JFAB COc1ccc(-n2c(-c3ccccc3)cn3c4c(=O)n(CC(=O)O)c(=O)n(C)c4nc23)cc1Cl 9421597 YHGAQPBXENBAAW-UHFFFAOYSA-N 479.880 2.552 0 40 JFAB O=C(OCC(=O)N1CCCCCC1)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 9440138 QXBTVKLUXFQODB-UHFFFAOYSA-N 474.535 2.818 0 40 JFAB O=C(COC(=O)[C@@H]1CC(=O)N(CCc2ccccc2)C1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 9467227 XFABIBRQVMEEFS-JOCHJYFZSA-N 498.601 2.678 0 40 JFAB COC(=O)c1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCCCC3)c3ccccc23)cc1 9519707 PITDSRNDMPSELA-UHFFFAOYSA-N 497.573 2.853 0 40 JFAB COc1cccc(N(CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)S(C)(=O)=O)c1 9667743 NPUYVGBRTOEFIO-UHFFFAOYSA-N 471.501 2.829 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)N2CCC[C@H]2CNC(=O)C(=O)NCc2ccc(Cl)cc2)c1 9807108 GDWAOBQVQWZSOX-IBGZPJMESA-N 463.987 2.543 0 40 JFAB CN(C)S(=O)(=O)c1cccc(C(=O)NCC(=O)Nc2ccc(N3CCCCCC3)cc2)c1 9876378 DZEQBOBZOMFXJU-UHFFFAOYSA-N 458.584 2.686 0 40 JFAB CCCN(C(=O)c1cc(S(=O)(=O)N(C)c2ccccc2OC)ccc1C)[C@@H]1CCS(=O)(=O)C1 9963414 WHKIGBFCNPOMTB-GOSISDBHSA-N 494.635 2.868 0 40 JFAB C[C@@H](Sc1nnc(N2CCOCC2)n1C1CC1)C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21 11377702 RAWOUTBNWBTRAM-GFCCVEGCSA-N 496.515 2.934 0 40 JFAB COc1cccc2s/c(=N\C(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)cc3)n(C)c12 11847457 XQKJTDBGZLMOSF-MRTGLHLOSA-N 475.592 2.787 0 40 JFAB Cn1c(=O)[nH]c2ccc(S(=O)(=O)Nc3ccc(Oc4ccc5c(c4)OCO5)cc3)cc2c1=O 12427752 GRNVAGPKOJYPAF-UHFFFAOYSA-N 467.459 2.549 0 40 JFAB CC(C)(C)NC(=O)CN(CCc1ccccc1)C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1 12470496 PZMOYFQJMFKCOZ-UHFFFAOYSA-N 454.962 2.980 0 40 JFAB COCCn1c(N)c(N(Cc2ccccc2)C(=O)/C=C/c2cccc(Br)c2)c(=O)[nH]c1=O 12785693 GDEKQRXOHDGVRR-ZHACJKMWSA-N 499.365 2.774 0 40 JFAB CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(C(=O)Nc2ncc(C(N)=O)s2)c1 12795577 CNCBZKXHAOZATR-UHFFFAOYSA-N 450.929 2.973 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)CCc3nc(-c4ccsc4)no3)CC2)cc1 12821905 ZUVCIUCAUZLVRV-UHFFFAOYSA-N 476.580 2.663 0 40 JFAB CCCCn1c(N)c(N(CC(C)C)C(=O)[C@H]2CC(=O)N(c3ccc(CC)cc3)C2)c(=O)[nH]c1=O 12879219 ZLEUIHKSTQSBGV-SFHVURJKSA-N 469.586 2.523 0 40 JFAB CCOc1ccc(CN(C)C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)cc1OC 12916096 QEYMSGBXKJZGCX-UHFFFAOYSA-N 462.568 2.695 0 40 JFAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCc3ccccc3C(F)(F)F)c2)CC1 13018543 OFCNYSDGMVKHNP-UHFFFAOYSA-N 470.469 2.915 0 40 JFAB O=C(CN1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1)Nc1cc(Cl)ccc1Cl 13037970 ZJNQOTFHLNNQEI-IBGZPJMESA-N 450.322 2.916 0 40 JFAB CC(C)(C)c1cc(NC(=O)COC(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)n(-c2ccccc2)n1 13069175 ZZFVXRZURWQMIB-ROUUACIJSA-N 466.538 2.827 0 40 JFAB O=C(CN(Cc1ccccc1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)NCc1ccco1 13503202 FGTGKFYPLAEJRH-UHFFFAOYSA-N 475.954 2.557 0 40 JFAB CC(=O)N[C@@H](Cc1ccccc1F)C(=O)NC1CCN(S(=O)(=O)c2cccc3ccccc23)CC1 13565635 HCYOOBGCBJTVAV-DEOSSOPVSA-N 497.592 2.996 0 40 JFAB CCOc1ccc(Br)cc1S(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)NC 14250348 ARTBUOIGHREMFW-MRXNPFEDSA-N 453.358 2.709 0 40 JFAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccccn3)ccc2N2CCOCC2)cc1 14908175 FEVDHZPHGMZDLX-UHFFFAOYSA-N 468.535 2.980 0 40 JFAB COc1ccc(Br)c(C(=O)N2CCC(C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)c1 15172583 XHVDAANMSYHCBI-UHFFFAOYSA-N 496.383 2.596 0 40 JFAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(c3ccccc3F)CC2)cc1Cl 16692446 AYHODPJWHAFHTR-UHFFFAOYSA-N 469.966 2.847 0 40 JFAB CCC(=O)N1N/C(=C2\C(=O)N(Cc3ccccc3)C(=O)N=C2O)C[C@@H]1c1ccc2c(c1)OCO2 17027612 QKHJPDJMYSGBPM-RRMQHPPMSA-N 462.462 2.976 0 40 JFAB COc1ccccc1N1C[C@H](C(=O)NCC(=O)Nc2ccc(Br)cc2C)CC1=O 17958492 QRUPBJVOMFOKFD-CQSZACIVSA-N 460.328 2.874 0 40 JFAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)Nc3ccccc3C(=O)N3CCOCC3)CC2)cc1 19867888 HKBWWSSTRLIMCA-UHFFFAOYSA-N 485.606 2.648 0 40 JFAB COc1cccc(NC(=O)CSc2nnc(CN(c3ccc(F)cc3)S(C)(=O)=O)n2C)c1 20193832 JEOADLRZYXIIBY-UHFFFAOYSA-N 479.559 2.660 0 40 JFAB CN(C(=O)COC(=O)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)[C@@]1(c2ccccc2Cl)CCCCC1=O 21735549 ULBZTMDBKQEXKL-LEHBWIKQSA-N 486.952 2.631 0 40 JFAB CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)Nc1ccccc1Br 24682647 ZCWAVTOJOAGOQW-IBGZPJMESA-N 457.328 2.733 0 40 JFAB Nc1nc(CN2CCN(C(=O)c3ccccc3I)CC2)nc2ccccc12 24866683 RYSHQWZJVNSLBN-UHFFFAOYSA-N 473.318 2.775 0 40 JFAB CCn1nc(C)c2c1c(=O)n(Cc1ccccc1)c(=O)n2CC(=O)NCc1ccc(Cl)cc1 35374074 LXYVZPSLJREETK-UHFFFAOYSA-N 465.941 2.706 0 40 JFAB COc1ccc(CN2CCCN(C(=O)CN3C(=O)N[C@@](C)(c4ccc(C)cc4)C3=O)CC2)cc1 36755384 MSZICNNAKUBVOA-SANMLTNESA-N 464.566 2.505 0 40 JFAB CCCN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C(=O)Nc1nc(CC(=O)OCC)cs1 40283186 ODAXQONDYZETSX-JOCHJYFZSA-N 456.524 2.576 0 40 JFAB O=C(CCCN1C(=O)c2ccc(Br)cc2C1=O)Nc1ccnn1C[C@@H]1CCOC1 58296695 RBYCOJZHUYTFFG-ZDUSSCGKSA-N 461.316 2.697 0 40 JFAB O=C(NC[C@@H]1CCCCN1Cc1ccccc1)c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1 60162235 NOWQVHFJOCZEKT-GOTSBHOMSA-N 471.623 2.928 0 40 JFAB CCOc1ccccc1N1CCN(c2ncc(S(=O)(=O)c3ccc(C)cc3)c(N)n2)CC1 71771773 HPBPSATWPDXNEM-UHFFFAOYSA-N 453.568 2.925 0 40 JFAB COC(=O)C1CCN(C(=O)C2CCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)CC2)CC1 216472126 ZQOZDSOVRJHSJJ-UHFFFAOYSA-N 477.410 2.947 0 40 JFAB CCOC(=O)Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc(F)ccc3OC)CC2)cc1 222621414 HJQBOYHKDYBIMU-UHFFFAOYSA-N 478.542 2.979 0 40 JFAB COc1ccc(-c2nnc(NC(=O)CN(Cc3ccccc3F)S(C)(=O)=O)s2)cc1 222645917 AQETWFKJWOTWGE-UHFFFAOYSA-N 450.517 2.753 0 40 JFAB CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O 222892805 JIMONQLYBQRSRV-OAHLLOKOSA-N 486.421 2.965 0 40 JFAB O=S(=O)(Cc1ccccc1Cl)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224310545 WPUUBNNGBVXFBD-UHFFFAOYSA-N 458.989 2.623 0 40 JFAB COc1ccc(CN(C(=O)CN(c2ccc(F)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)cc1 224464954 BHTPZUQRICEXLI-SFHVURJKSA-N 493.601 2.790 0 40 JFAB CCOC(=O)C1CCN(C(=O)c2ccc(OC)c(CN(C)S(=O)(=O)c3ccccc3)c2)CC1 224772227 HJBGPSUFPADBTI-UHFFFAOYSA-N 474.579 2.931 0 40 JFAB CN1CCN(C(=O)c2ccccc2Cn2cccn2)C[C@@H]1C(=O)Nc1cccc(N2CCCC2)c1 257314776 UYKBALMISFEHMI-RUZDIDTESA-N 472.593 2.927 0 40 JFAB CC[Sn]1(CC)O[C@H]2[C@H]3O[C@@H](c4ccccc4)OC[C@H]3O[C@@H](OC)[C@H]2O1 263600422 JYUHBAHJYLERDL-BBVQBVDQSA-N 457.111 2.738 0 40 JFAB COc1cccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(Cl)cc3Cl)C2)c1 408655698 LTRQULSFAFYXOL-GFCCVEGCSA-N 480.304 2.677 0 40 JFAB COCCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCCCC2)c1 408693366 QEPBGROJOLUMBL-UHFFFAOYSA-N 489.594 2.888 0 40 JFAB COc1ccc(CCNC(=O)C2CCN(C(=O)c3ccc(OC)c(OC)c3)CC2)cc1OC 408970497 ALLINAYMKLNJCI-UHFFFAOYSA-N 456.539 2.932 0 40 JFAB O=C(CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)NCCO 409004752 QRZPBAFAYYMPKR-UHFFFAOYSA-N 451.759 2.946 0 40 JFAB CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)CCCn3cccn3)CCO2)C1=O 643557817 XDEOHSGWGIWPDW-SANMLTNESA-N 468.598 2.915 0 40 JFAB COCC[C@H]1CCN(c2nnc(-c3nn(C(C)C)c(=O)c4ccccc34)n2CCCC(=O)N(C)C)C1 1619802401 KXTXUADPYDFWJR-LJQANCHMSA-N 495.628 2.967 0 40 JFAB Cc1noc(C)c1C(=O)N1CCN2CC(=O)Nc3cc(-c4c(C)noc4C)ccc3OC[C@H]2C1 1772594585 NTFCMMBXPUOMDT-GOSISDBHSA-N 465.510 2.721 0 40 JFAB O=C(CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1)NCCCc1ccccc1 1889253743 MEYYOUXQCMXEAB-UHFFFAOYSA-N 484.600 2.802 0 40 JFAB COc1ccc(C(=O)NCc2ccc(Cl)cc2Cl)cc1S(=O)(=O)N1CCOCC1 3603192 RZRNPAOOUQBJHW-UHFFFAOYSA-N 459.351 2.953 0 40 JFAB CC(C)CCNC(=O)[C@H](c1ccc(O)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(O)c1 6134536 HMHCZBMYFSNWOB-FQEVSTJZSA-N 497.577 2.786 0 40 JFAB CCN(CC)CCCNC(=S)N(CCN1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O 6193098 YJVPTEIDPLAILH-UHFFFAOYSA-N 473.687 2.577 0 40 JFAB Cc1ccc(S(=O)(=O)N(CCCO)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1Cl 6407439 FMCSTXSTLTULKS-UHFFFAOYSA-N 478.954 2.834 0 40 JFAB Cc1ccc2cc(N(CC(=O)NCc3ccc(F)cc3)C(=O)c3snc(C(N)=O)c3N)ccc2n1 6442066 XITGPJIAAKGIKL-UHFFFAOYSA-N 492.536 2.783 0 40 JFAB Cc1cccc(C(=O)NCCc2nnc(SCC(=O)Nc3cccc(C(=O)O)c3)n2C)c1 8442142 ARGYBJVAVWQIIJ-UHFFFAOYSA-N 453.524 2.525 0 40 JFAB CCc1cccc(NC(=O)Cn2c(=O)n(CC3CCC(C(=O)NC)CC3)c(=O)c3sccc32)c1 8605749 SUXSUICLDFDAHR-UHFFFAOYSA-N 482.606 2.978 0 40 JFAB COc1ccc(CCNC(=O)COC(=O)CNC(=O)c2ccc(Cl)cc2Cl)cc1OC 8788699 ALTLDXCNIKBQRR-UHFFFAOYSA-N 469.321 2.643 0 40 JFAB COc1ccc(C(C)=O)cc1CS(=O)(=O)CC(=O)N[C@H](C)c1ccc(-n2ccnc2)cc1 8826056 NEUYOWKBZNVBMQ-MRXNPFEDSA-N 455.536 2.876 0 40 JFAB Cc1ccc2c(c1)c1nc3n(c(=O)c1n2CC(=O)Nc1ccccc1F)[C@H]1CS(=O)(=O)C[C@@H]1S3 9003932 YCYVQEBORNDQSE-ROUUACIJSA-N 498.561 2.881 0 40 JFAB COc1ccccc1C(=O)N[C@@H](CCSC)C(=O)N1CCN(c2ccccc2OC)CC1 9120556 XEJFFEXPYFWIDW-IBGZPJMESA-N 457.596 2.904 0 40 JFAB Cc1nc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)nc2c1CCCC2 9220467 VECFNXRYZQUBCL-UHFFFAOYSA-N 499.637 2.927 0 40 JFAB CN(C)S(=O)(=O)c1cccc(NC(=O)CSCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c1 9283926 LPVDHOCUEPKHCF-UHFFFAOYSA-N 492.648 2.986 0 40 JFAB O=C(NCc1ccc2c(c1)OCO2)c1cc(S(=O)(=O)NC2CC2)ccc1Br 9412633 XBVNHWKJSZSWDA-UHFFFAOYSA-N 453.314 2.549 0 40 JFAB COC(=O)c1ccc(NC(=O)CSc2nnc(Cn3c(=O)sc4ccccc43)n2C)cc1 9413175 QIBUERJQRWPGPK-UHFFFAOYSA-N 469.548 2.757 0 40 JFAB O=C([C@H]1COc2ccc(Cl)cc2C1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 9534066 ZKJCFDSWNFHXEV-MRXNPFEDSA-N 452.935 2.953 0 40 JFAB O=C(Cn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O)NCc1ccccc1 9561839 CYKJDFQPYSIAKM-UHFFFAOYSA-N 479.540 2.773 0 40 JFAB CN(Cc1nc2ccccc2s1)C(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1 9607698 MKALVKXLOWGANO-UHFFFAOYSA-N 453.553 2.823 0 40 JFAB COc1ccc(CC[C@]2(C)NC(=O)N(CC(=O)N3c4ccccc4NC(=O)C[C@@H]3C)C2=O)cc1 9669563 BWLWOFXSOWJTKH-LMKMVOKYSA-N 464.522 2.702 0 40 JFAB COc1cccc(NC(=O)C(=O)NCC[C@H]2CCCCN2S(=O)(=O)c2ccc(F)cc2C)c1 9749866 AARIGFJPPYBQBR-LJQANCHMSA-N 477.558 2.831 0 40 JFAB COc1ccccc1N1CCN(C(=O)C(=O)c2cn(CC(=O)N3CCCC3)c3ccccc23)CC1 10257007 WWZVIZVHLJHFLJ-UHFFFAOYSA-N 474.561 2.804 0 40 JFAB CN(C)S(=O)(=O)c1ccc(CNC(=O)c2cccc(I)c2)s1 11225362 BMMSOVNIMFKFCQ-UHFFFAOYSA-N 450.323 2.533 0 40 JFAB CNC(=O)[C@H]1CN(C(=O)COC(=O)c2c(C)nn(-c3ccccc3)c2Cl)c2ccccc2O1 11323290 JLNPSPWVJMGKCS-GOSISDBHSA-N 468.897 2.531 0 40 JFAB O=C(Nc1ccc(F)cc1)N[C@@H]1[C@H]2CO[C@H](O2)[C@H](N2CCC(Cc3ccccc3)CC2)[C@H]1O 12483509 HRPBZSPAQRSLJQ-ZSXJVMONSA-N 455.530 2.755 0 40 JFAB biogenic,in-vitro Cc1cc(-n2c(C)cc(C(=O)CN3C(=O)N[C@](C)(Cc4ccc5c(c4)OCO5)C3=O)c2C)no1 13062997 PAULWIIBKOEJOB-XMMPIXPASA-N 464.478 2.855 0 40 JFAB CC[C@H](C(=O)Nc1cc(OC)c(OC)cc1C(=O)OC)N(c1ccc(C)cc1)S(C)(=O)=O 13713853 RIKRWSFSNGFIHN-GOSISDBHSA-N 464.540 2.982 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2CC(=O)Nc1cc(NC(C)=O)ccc1OC 15400529 QTKSZQSTFSBNFV-UHFFFAOYSA-N 474.583 2.685 0 40 JFAB CC(=O)NCCc1ccc(C(=O)COC(=O)CN2C(=O)c3cc(Cl)c(Cl)cc3C2=O)s1 16807403 QAJXXXFPEIBXMM-UHFFFAOYSA-N 483.329 2.756 0 40 JFAB CCN1CCN(C(=O)c2cc(-c3ccc(C)cc3)nc3c2c(C)nn3[C@H]2CCS(=O)(=O)C2)CC1 17288384 BTJPVUHORPZINM-FQEVSTJZSA-N 481.622 2.852 0 40 JFAB COc1ccc2cc(CN(C(=S)NCCCN3CCOCC3)C3CCCC3)c(=O)[nH]c2c1 19824760 DOEYVCOITCHEMH-UHFFFAOYSA-N 458.628 2.878 0 40 JFAB COc1c2c(cc3c1[C@H](c1c(O)n(-c4ccc(C(C)C)cc4)c(=O)[nH]c1=O)N(C)CC3)OCO2 20113134 QARNCIKFDHQLRH-HXUWFJFHSA-N 465.506 2.669 0 40 JFAB biogenic O=C(O)[C@@H](c1c(-c2ccccc2)[nH]c2ccccc12)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 20676381 YCAMCBNYLMYSAY-WZONZLPQSA-N 453.564 2.765 0 40 JFAB CCOC(=O)C1=C(COC(=O)c2cc(Cl)c(N)cc2OC)NC(=O)N[C@@H]1c1ccc(OC)cc1 21979045 DCGRQKVFKQSASS-HXUWFJFHSA-N 489.912 2.968 0 40 JFAB O=C(NCCc1ccccn1)[C@H]1CCCCN1S(=O)(=O)c1ccc(Br)cc1 22382618 BPSGTZHENKVBPR-GOSISDBHSA-N 452.374 2.746 0 40 JFAB C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CN3C(=O)N[C@@](C)(c4ccccc4)C3=O)cc2)C1 24753755 UNNWCMSAYVDNGN-OSPHWJPCSA-N 484.578 2.513 0 40 JFAB CC(=O)c1ccc(N2CCN(C(=O)CN3C(=O)N[C@@](C)(c4cc5ccccc5o4)C3=O)CC2)c(F)c1 26787599 VBRKEZDEPVBWOC-SANMLTNESA-N 492.507 2.890 0 40 JFAB C[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)N1CCC(Cc2ccccc2)CC1 28199165 OHGPYDJNYOJEHK-SFHVURJKSA-N 458.580 2.996 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1cccc(NS(C)(=O)=O)c1 31980096 KDARUQOQUZZDKV-UHFFFAOYSA-N 451.570 2.793 0 40 JFAB Cc1cc(NC(=O)CN(C)C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)no1 32841898 ZUKIYXWEZVMVAB-UHFFFAOYSA-N 454.936 2.522 0 40 JFAB CC(=O)c1ccc(OC[C@@H](O)CN2C(=O)N[C@H](c3ccc(F)c(Br)c3)C2=O)cc1 32932987 LZGCCJYMLRQGHI-KBXCAEBGSA-N 465.275 2.824 0 40 JFAB NC(=O)[C@H]1CN(C(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)c2ccccc2O1 32986196 YQMSBEMWZDVBCK-HSZRJFAPSA-N 477.542 2.721 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)N2CCN([C@H]3CCCCN(C(=O)c4ccc(F)cc4)C3=O)CC2)c1 34854067 DJWKPNIKRAZMEN-QFIPXVFZSA-N 487.597 2.970 0 40 JFAB CCOc1ccc(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3c2c(C)nn3CC)cc1 35373951 JPHPWTDPDCDBSE-UHFFFAOYSA-N 475.549 2.968 0 40 JFAB COC(=O)c1ccccc1NC(=O)Cn1nc2c3cc(-c4ccc(Cl)cc4)nn3ccn2c1=O 38487388 ZZWPVWBZVKCYHF-UHFFFAOYSA-N 476.880 2.889 0 40 JFAB CC(=O)Nc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4[C@@H](C)CCC[C@@H]4C)[nH]c(=O)c32)cc1 38828424 RKQHXCRYWBNWQF-DCGLDWPTSA-N 452.515 2.560 0 40 JFAB Cc1ccccc1Cn1c(N2CCN(Cc3ccc(Cl)cc3)CC2)nc2c1c(=O)[nH]c(=O)n2C 56952630 YHSHYTCDFHEBPN-UHFFFAOYSA-N 478.984 2.756 0 40 JFAB CSc1cccc(NC(=O)Cn2cnc3nc(N4CCC(C(=O)NC5CC5)CC4)sc3c2=O)c1 65101337 YWMHZSQPNKGBMV-UHFFFAOYSA-N 498.634 2.709 0 40 JFAB CCOC(=O)C1=C(CN2CCC(C(=O)OCC)CC2)NC(=O)N[C@@H]1c1ccccc1OCC 67286811 REGWRYUIPAORNT-OAQYLSRUSA-N 459.543 2.532 0 40 JFAB CCOC(=O)[C@H]1Sc2[nH]c(=O)sc2[C@@H](c2ccc(C(=O)OC)cc2)[C@H]1C(=O)OCC 96318858 WULIHEMIPMNPHO-GUTXKFCHSA-N 451.522 2.572 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C 222520956 YPBVUTMQRKCEFD-GOSISDBHSA-N 495.045 2.733 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 222981993 SUTVOMXJHYCSAU-FQEVSTJZSA-N 466.003 2.968 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 224798691 TVGPMUDPZXHBDU-SFHVURJKSA-N 495.045 2.896 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CCCN(c2cccc(OC)c2)S(C)(=O)=O)cc1 225431522 LVLGEWTWMHXXMN-UHFFFAOYSA-N 497.639 2.911 0 40 JFAB Cc1cc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(CN([C@H](C(=O)NC5CCCC5)c5ccc(F)cc5)C(=O)[C@H]24)O3)no1 245227906 YGGQLDKANGSLLH-QBSHVYGLSA-N 494.523 2.643 0 40 JFAB CC(C)c1nc2ccccc2n1CCCC(=O)N[C@H]1CCC[C@H](n2cnc3c(N)ncnc32)[C@H]1O 257216643 CVMRBUAGHQYVOT-JLMWRMLUSA-N 476.585 2.933 0 40 JFAB CCOc1ccc(N([C@H](CC)C(=O)NCc2ccc(CN3CCOCC3)cc2)S(C)(=O)=O)cc1 260890881 UPBGBTRPSQCRQP-XMMPIXPASA-N 489.638 2.779 0 40 JFAB C[C@@H](C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O 260949528 XMGWZHSXSNRMKL-KGLIPLIRSA-N 458.989 2.775 0 40 JFAB Cc1ccccc1NC(=O)COc1ccc(N2C[C@H](C(=O)NCCCn3ccnc3)CC2=O)cc1 408614968 KGPDRVBCZHMLIA-HXUWFJFHSA-N 475.549 2.768 0 40 JFAB COc1ccc(Cl)cc1S(=O)(=O)N[C@H](C)C(=O)N1CCN(c2ccc(F)cc2)CC1 408618338 FMSCCBGBCWHOPC-CQSZACIVSA-N 455.939 2.503 0 40 JFAB Cc1cccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3ccc(Cl)cc3Cl)CC2=O)c1 408652732 HDVOZHOCUSTHFZ-CQSZACIVSA-N 464.305 2.977 0 40 JFAB CCOc1cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc(Cl)c1OCC(=O)OC 409064201 OIQPEKARCMGZCU-CEITULEQSA-N 457.888 2.888 0 40 JFAB C[C@@]12C[C@@H](c3ccccc3O1)[C@@H](C(N)=O)C(=O)N2CCCNC(=O)c1nc2ccccc2s1 604418747 WERGXINKJDUFJL-KFSOKAEPSA-N 464.547 2.642 0 40 JFAB COc1ccc(CN2C[C@]3(CCN(C(=O)C4(F)CC4)C3)Oc3ccccc3S2(=O)=O)cc1 1614946826 FLVKZCXWDQVJKU-JOCHJYFZSA-N 460.527 2.752 0 40 JFAB O=C(NCC(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)c1ccc(Cl)cc1 3445269 KPUSRXPFNQQMBE-UHFFFAOYSA-N 489.903 2.622 0 40 JFAB COc1ccc(CN(C(=O)c2cc3ccccc3oc2=O)[C@H]2CCS(=O)(=O)C2)cc1OC 8590129 DKEWUQMSPVQPBL-KRWDZBQOSA-N 457.504 2.640 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2nnc(-c3cccc(OC)c3)o2)cc1 8927934 HMWHRVOWHNQZSC-SFHVURJKSA-N 458.496 2.546 0 40 JFAB CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)Cn2nnc(COc3ccccc3)n2)cc1 9048159 BJHLFAVOCGIBDN-UHFFFAOYSA-N 484.582 2.844 0 40 JFAB Nc1c(N(C(=O)c2ccc3c(c2)OCCO3)C2CCCC2)c(=O)[nH]c(=O)n1Cc1ccccc1 9219063 ZGHOTLIVVLXRNF-UHFFFAOYSA-N 462.506 2.528 0 40 JFAB COc1cc(-c2nc3c(cc2-c2nc4ccccc4[nH]2)c(=O)n(C)c(=O)n3C)cc(OC)c1OC 9338069 UNJWJEAVEMRARU-UHFFFAOYSA-N 473.489 2.868 0 40 JFAB CCn1cnc2c1c(=O)n(CC(=O)N[C@H]1CCSc3ccc(F)cc31)c(=O)n2Cc1ccccc1 9338263 JKMRCQXOFCNERS-IBGZPJMESA-N 493.564 2.920 0 40 JFAB COCCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](C(=O)Nc1ccc(Cl)cc1)N1c3ccccc3C=C[C@H]21 9422823 KGIUARDSEPWGMX-NCYKPQTJSA-N 451.910 2.810 0 40 JFAB Cc1ccc2[nH]c(SCC(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3C)nc2c1 9440652 JDDUHJCAHAFKGX-UHFFFAOYSA-N 460.581 2.931 0 40 JFAB CN(C)S(=O)(=O)c1cccc(NC(=O)[C@H]2Cc3ccccc3CN2C(=O)c2ccco2)c1 9509792 LOYYAFKLRZPFGR-HXUWFJFHSA-N 453.520 2.736 0 40 JFAB Cc1ccc(CNC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCCC3)c3ccccc23)cc1 9519659 ZZAYYSNUAYPQRU-UHFFFAOYSA-N 453.564 2.662 0 40 JFAB C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCC(c3nc4ccccc4s3)CC2)C1=O 9789211 DURNKTZDZOBMSU-DEOSSOPVSA-N 463.563 2.974 0 40 JFAB CCn1cnc2c1c(=O)n(CC(=O)c1cc(C)n(C[C@@H]3CCCO3)c1C)c(=O)n2Cc1ccccc1 12548171 YFSMNETYUPXEQB-NRFANRHFSA-N 489.576 2.908 0 40 JFAB C[C@@H]1CCc2ccccc2N1CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 12633873 UKJGLNUHBHQILQ-LJQANCHMSA-N 485.606 2.522 0 40 JFAB CCCCn1c(N)c(N(CC(C)C)C(=O)C[C@@H]2c3ccccc3C=CN2C(C)=O)c(=O)[nH]c1=O 12744959 YQBNNWYWPXWHHH-HXUWFJFHSA-N 467.570 2.872 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)Cc3ccc4c(c3)OCCO4)CC2)cc1 12767604 YERACTQIFCKCDP-UHFFFAOYSA-N 460.552 2.526 0 40 JFAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)O[C@@H](C)C(=O)Nc1cc(C)on1 12782122 ZKTQVQFUBWWQIY-HNNXBMFYSA-N 485.518 2.927 0 40 JFAB COc1cc2c(c(OC)c1OC)-c1ccc(N3CCC(C(N)=O)CC3)c(=O)cc1[C@@H](NC(C)=O)CC2 12878990 PPZYHTWLNLWINA-FQEVSTJZSA-N 495.576 2.565 0 40 JFAB biogenic O=C(CN1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)NCc1cccc(Cl)c1 13056443 JDKVOFHKVHXOIM-UHFFFAOYSA-N 475.920 2.982 0 40 JFAB Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)CCNC1=NS(=O)(=O)c2ccccc21 13108233 DKVZFALGNFCZBX-UHFFFAOYSA-N 451.552 2.576 0 40 JFAB O=C(CN(Cc1ccccc1Cl)C(=O)CCC(=O)Nc1nccs1)NC[C@H]1CCCO1 13151090 YIWHRILLKBNVBU-MRXNPFEDSA-N 464.975 2.839 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@@H]1c1cccs1 13591023 ACJHALFTFXKSAP-PRWBYUBPSA-N 498.582 2.794 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)c3cccc(CN4CCCC4=O)c3)CC2)cc1 14115338 DJTHCHKDPPTNTD-UHFFFAOYSA-N 455.580 2.654 0 40 JFAB COc1cc(NC(=O)N[C@H]2CO[C@@H]3[C@H](OC(=O)Nc4cccc(C(C)=O)c4)CO[C@H]23)cc(OC)c1 15709186 YZJCCXSXJKRYGE-DXBBTUNJSA-N 485.493 2.811 0 40 JFAB biogenic,in-vitro O=C(NCc1ccc2c(c1)OCO2)[C@H]1[C@@H]2C=C[C@@]3(CN(CCc4c[nH]c5ccccc45)C(=O)[C@H]13)O2 15894213 XOIDTMNRQYNEIR-YQNORIIPSA-N 471.513 2.538 0 40 JFAB biogenic COc1cccc(-c2nc(COC(=O)CN(C)C3=NS(=O)(=O)c4ccccc43)cs2)c1OC 18022442 SDZJPHIZZNXQMD-UHFFFAOYSA-N 487.559 2.951 0 40 JFAB CC(C)C[C@@H](C(=O)OCC(=O)Nc1cccc2nsnc12)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O 19078629 FENWIXCPEGLSKT-ZQIUZPCESA-N 456.524 2.539 0 40 JFAB Cc1ccc(N(Cc2nnc(SCC(=O)N3C[C@@H](C)C[C@H](C)C3)n2C)S(C)(=O)=O)cc1 19925952 KVFRMTXFXPVAMF-IRXDYDNUSA-N 465.645 2.686 0 40 JFAB O=C(CC[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)N1CCN(c2cccc(Cl)c2)CC1 20745581 ULHYOOZICSUHJK-IBGZPJMESA-N 484.940 2.618 0 40 JFAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCOC)cc1Cl 22269358 DVSZKVWSEOQHTP-IBGZPJMESA-N 454.976 2.781 0 40 JFAB Cc1ccc(NC(=O)[C@@H](c2ccccc2)N2CCN(CC(=O)N3CCOCC3)CC2)cc1Cl 22791864 SXQNBTBEUPUVML-XMMPIXPASA-N 471.001 2.805 0 40 JFAB O=C(NC[C@@H](c1cccc2ccccc12)N1CCOCC1)C(=O)Nc1ccc2c(c1)OCCO2 23107627 XUPPELZYHLPPPA-QFIPXVFZSA-N 461.518 2.739 0 40 JFAB Cc1ccc(S(=O)(=O)c2cnc3cc4c(cc3c2N2CCC(C(N)=O)CC2)OCCO4)cc1 23643436 HCOZQRFJZJVGBK-UHFFFAOYSA-N 467.547 2.849 0 40 JFAB CC[C@]1(c2ccccc2)NC(=O)N(CN2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)C1=O 23882057 AWRRGYXANQOKGF-AREMUKBSSA-N 496.633 2.687 0 40 JFAB COc1ccc(OC)c(CN2CCN(C(=O)c3cc(NC(C)=O)cc(NC(C)=O)c3)CC2)c1 24664302 OKCBGDBGYGMOSQ-UHFFFAOYSA-N 454.527 2.579 0 40 JFAB C[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 30961443 RPYQXHJHPJNSIE-NXTQRVMMSA-N 494.057 2.894 0 40 JFAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccc(F)c(S(N)(=O)=O)c2)ccc1C 31552274 NMYPCFZWBCPIGB-UHFFFAOYSA-N 493.538 2.843 0 40 JFAB CCS(=O)(=O)NC1CCN(C(=O)c2ccc(S(=O)(=O)Nc3cccc(C)c3C)cc2)CC1 32912036 LTDKGBBVGNMYSE-UHFFFAOYSA-N 479.624 2.648 0 40 JFAB Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)NCc3ccc(C(=O)NCC(N)=O)cc3)cc12 40119351 DDLKCYKYPCAKEF-UHFFFAOYSA-N 479.537 2.739 0 40 JFAB CC[C@H](Cn1nc(-c2ccc(F)c(F)c2)ccc1=O)NC(=O)CN1Cc2ccccc2C1=O 57730914 OTHHMYUVGAONQS-QGZVFWFLSA-N 452.461 2.739 0 40 JFAB COc1ccc(N([C@@H]2CCS(=O)(=O)C2)S(=O)(=O)c2cccc(OC(F)(F)F)c2)cc1 58004310 BNGMKKYHUZGDBX-CQSZACIVSA-N 465.471 2.976 0 40 JFAB CC(C)[C@H](NC(=O)CN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O)c1ccc2c(c1)OCCO2 62580856 IVVRIMIZTOGNBL-YKSBVNFPSA-N 476.533 2.916 0 40 JFAB COc1cc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(CN(c5ccc(NC(C)=O)cc5)C(=O)[C@H]24)O3)cc(OC)c1OC 108235235 JGTYYGOXBQQZLB-AHQSTGFLSA-N 493.516 2.596 0 40 JFAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCCC3)C2=O)ccc1OCC(=O)OC 205801531 YBGNBYIGCFHZQV-LDADJPATSA-N 462.524 2.686 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 223387280 ZINKBYZFYXGNDU-QFIPXVFZSA-N 475.611 2.631 0 40 JFAB CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 223494269 FRFYGWJLXZSJFJ-QFIPXVFZSA-N 459.612 2.829 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 223586827 KSMIFGCOZYKENJ-KRWDZBQOSA-N 466.003 2.822 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 224754774 BJJOLAWDOBUDBD-SFHVURJKSA-N 463.575 2.844 0 40 JFAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 225184736 QLAQDQMUMBWOBD-SFHVURJKSA-N 493.601 2.934 0 40 JFAB CCOc1ccc([C@H](C)NC(=O)CN(C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1OCC 225376563 SBANOZXXDHOXCS-INIZCTEOSA-N 480.583 2.999 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccccc3CN3CCCC3=O)CC2)cc1 225480994 QNVSOYSATHAVBT-UHFFFAOYSA-N 469.607 2.835 0 40 JFAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 225714879 ZCVGHZNMAVPOIR-JOCHJYFZSA-N 459.612 2.948 0 40 JFAB O=C1O[C@]2(CCN(C(=O)c3cccc(OCCN4CCOCC4)c3)C2)CN1Cc1ccccc1 257219154 DFUXIJBQSOHQQV-SANMLTNESA-N 465.550 2.635 0 40 JFAB Cc1cc(NC(=O)CN2C(=O)[C@H]3[C@H](C2=O)C2(Cl)c4ccccc4C3(Cl)c3ccccc32)no1 408649976 FLECLGSILDLOOM-LMHXZZLNSA-N 482.323 3.515 0 40 JFAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3OCC(N)=O)C2=O)cc1 409160620 UZUQPACWQULEAK-WOJGMQOQSA-N 455.492 2.624 0 40 JFAB Cn1c(=O)c2ccc(C(=O)NC[C@H]3CC4c5ccccc5C3c3ccccc34)nc2n(C)c1=O 641977976 RRMZKGXOIIMKIU-UWFASSMRSA-N 452.514 2.659 0 40 JFAB CC(C)(C)[C@H]1CCc2c(sc3nnn(CC(=O)N4CCN(C(=O)c5ccco5)CC4)c(=O)c23)C1 1331981 ZGCPVKYZIWSZPM-HNNXBMFYSA-N 483.594 2.582 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(O)c3)c(=O)n2[C@H]1c1ccccc1OC 2324017 RFIRGSVLAMMNGA-FNGUVFISSA-N 450.516 2.513 0 40 JFAB O=C(COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)Nc1ccc(F)cc1F 2652634 HJKRNPYBPMHIMA-UHFFFAOYSA-N 450.419 2.832 0 40 JFAB CC(C)(C)NC(=O)[C@H](c1ccco1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(F)cc1 6075072 QMIILCGEGNJFHX-INIZCTEOSA-N 459.503 2.859 0 40 JFAB CCn1c(CCC(=O)Nc2ccc(N3CCOCC3)cc2)nc2cc(S(=O)(=O)N(C)C)ccc21 6147618 ZUAMZRBEBOBVML-UHFFFAOYSA-N 485.610 2.714 0 40 JFAB CCC(C)(C)NC(=O)CN(C(=O)c1snc(C(N)=O)c1N)c1cccc(C(F)(F)F)c1 6461988 JZBUMFVQNGNKEW-UHFFFAOYSA-N 457.478 2.795 0 40 JFAB CCC[C@@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(OC)cc1 6501069 BFZOVYOIACGURP-INIZCTEOSA-N 459.572 2.707 0 40 JFAB NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2)cc1 8382987 UHRPIPQKUPKENE-UHFFFAOYSA-N 466.548 2.708 0 40 JFAB CN1CCC(N(C)S(=O)(=O)c2ccc(NC(=O)c3ccc(-n4cccn4)cc3)cc2)CC1 9255230 BPPPNXVIMAIDSA-UHFFFAOYSA-N 453.568 2.839 0 40 JFAB COC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)N1CCN(c2ncccn2)CC1 9320583 OCANFSMSRKOTOF-UHFFFAOYSA-N 458.565 2.811 0 40 JFAB Cc1nc(-c2ccc(F)cc2)c(CC(=O)N(C[C@@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)s1 9349435 PKWIVILWCJVSOK-ROUUACIJSA-N 452.573 2.995 0 40 JFAB CN(C)Cc1ccccc1CNC(=O)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1 9377246 XEBVIYQHKRDTNH-UHFFFAOYSA-N 481.574 2.885 0 40 JFAB O=C(Nc1ccc(-c2nccs2)cc1)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc12 9466553 ISWXFEBPYABQSS-UHFFFAOYSA-N 496.570 2.925 0 40 JFAB Cc1ccccc1-n1nc2c(c1NC(=O)[C@@H]1CC(=O)N(c3ccccc3)C1)CS(=O)(=O)C2 9518012 JOVAQNUQCUFIPQ-MRXNPFEDSA-N 450.520 2.601 0 40 JFAB CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)c2C(=O)OC)C1 9639055 BYXXLJYAAIRSAM-UHFFFAOYSA-N 485.518 2.955 0 40 JFAB CCc1cc2c(COC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3F)cc(=O)oc2cc1O 9670751 DTZUEYXGWTWZNT-UHFFFAOYSA-N 491.493 2.578 0 40 JFAB NC(=O)c1c(NC(=O)COC(=O)[C@@]23CCC(=O)N2c2ccccc2S3)sc2c1CCCC2 9703446 QKWSTZAFVYCWJF-QFIPXVFZSA-N 471.560 2.837 0 40 JFAB CCOC(=O)C1=C(N)Oc2cc(C)n(C)c(=O)c2[C@]12C(=O)N(Cc1ccccc1)c1ccccc12 9742984 IYMGMATZJUGCER-MHZLTWQESA-N 471.513 2.652 0 40 JFAB Cc1ccc2c(COC(=O)CCCNC3=NS(=O)(=O)c4ccccc43)cc(=O)oc2c1C 9787578 BQZDPIQAQCELGY-UHFFFAOYSA-N 454.504 2.972 0 40 JFAB COC(=O)C1=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H](c2cccc(Br)c2)n2nnnc2N1 10232207 DPNNCDDPPYSYSS-INIZCTEOSA-N 485.254 2.669 0 40 JFAB CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)NC3CCCCC3)CC2)c1 10263338 SISOENDWQYLCPD-QGZVFWFLSA-N 464.584 2.671 0 40 JFAB Cc1cc(C)c(CNC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCCC2)c(=O)[nH]1 12551971 JCRZEPNNGYYUQZ-UHFFFAOYSA-N 472.611 2.697 0 40 JFAB C[C@H](OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCOCC1)C(=O)c1cccc(Cl)c1 12557590 VICVYAUGSMUKPV-HNNXBMFYSA-N 480.970 2.855 0 40 JFAB COc1ccc(NS(=O)(=O)c2ccc(O)c(C(=O)NCc3ccc4c(c3)OCCO4)c2)cc1 12584632 CLTFDMYLYFPQQH-UHFFFAOYSA-N 470.503 2.903 0 40 JFAB Nc1ncnc2sc3c(c12)CCN(C(=O)c1ccc(Cl)c(S(=O)(=O)NC2CC2)c1)C3 12605990 HLLRGKSUGICLLF-UHFFFAOYSA-N 463.972 2.566 0 40 JFAB O=C(c1ccc(S(=O)(=O)NCc2ccco2)cc1)N1CCN(CCOc2ccccc2)CC1 12692219 FHYZFTTUHZIUNQ-UHFFFAOYSA-N 469.563 2.595 0 40 JFAB Cn1c(CCC(=O)N2C[C@H](C(=O)N3CCCCC3)Oc3ccccc32)nc2ccccc2c1=O 12745807 COVYYOCVZHWTIP-JOCHJYFZSA-N 460.534 2.673 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccccc3C(F)(F)F)CC2)cc1OC 12805690 MMHWTIGIVXJHIT-UHFFFAOYSA-N 488.484 2.635 0 40 JFAB COc1ccc(CCNC(=O)CN2C(=O)N[C@]3(CCCCc4ccccc43)C2=O)cc1OC 12872829 WABRCZJCRDJTLJ-VWLOTQADSA-N 451.523 2.536 0 40 JFAB COc1cccc(C[C@@H](NC(C)=O)C(=O)NC2CCN(C(=O)Nc3cccc(OC)c3)CC2)c1 13085139 RGBYNTQZPGUIOD-HSZRJFAPSA-N 468.554 2.564 0 40 JFAB COc1cccc(CNC(=O)c2cc(C3CC3)nc3c2c(C)nn3[C@@H]2CCS(=O)(=O)C2)c1 13164023 HZZHNXAHSXIFLP-QGZVFWFLSA-N 454.552 2.915 0 40 JFAB CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(=O)c(C)nn3c2=O)cc1C 13785800 PELPRXRLMIASRT-BKUYFWCQSA-N 471.542 2.927 0 40 JFAB O=C(NCc1ccc2c(c1)OCO2)[C@@H]1[C@@H]2C=C[C@@]3(CN(CCc4c[nH]c5ccccc45)C(=O)[C@H]13)O2 15894214 XOIDTMNRQYNEIR-DQHZSEARSA-N 471.513 2.538 0 40 JFAB biogenic O=C1[C@@H]2[C@@H](Cc3ccccc3)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1CCc1ccccc1 15959341 PVBCCAXXJJYJBQ-DFIMXKNXSA-N 451.526 2.892 0 40 JFAB biogenic CCOc1ccc(S(=O)(=O)NCCC(=O)NC[C@H](c2ccc(OC)cc2)N2CCCC2)cc1 17911332 WRILWZNSNIWCPH-HSZRJFAPSA-N 475.611 2.716 0 40 JFAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc3c(c2)OCO3)cc1OC 20005610 PKQPWWXXBIBVER-FQEVSTJZSA-N 498.557 2.639 0 40 JFAB CC(C)CCNC(=O)C(=O)NC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1 22851419 VFEVOOCRLVLNER-QFIPXVFZSA-N 484.572 2.696 0 40 JFAB CCOC(=O)C1CCN(C(=O)c2ccc(OC)c(S(=O)(=O)N3CCCCCC3)c2)CC1 28201124 FMMPONRJVMMNRG-UHFFFAOYSA-N 452.573 2.675 0 40 JFAB C[C@@H](NC(=O)CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2)c1ccc2c(c1)OCCO2 32678828 LJAQGUTWAIIOCL-QGZVFWFLSA-N 490.578 2.945 0 40 JFAB CS(=O)(=O)N1CCC(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(Cl)c2)CC1 32902990 XKKDIDAQCKIUIG-UHFFFAOYSA-N 496.014 2.920 0 40 JFAB CC(C)n1c(=O)[nH]c2cc(C(=O)Nc3ccc(NC(=O)NC[C@@H]4CCCO4)cc3)ccc2c1=O 33244520 WAGWXGHHKRLQQY-SFHVURJKSA-N 465.510 2.824 0 40 JFAB CC(C)NC(=O)CN1CCN(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)CC1 35414081 IETGMZFIKXHEGM-UHFFFAOYSA-N 481.626 2.522 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(CCOc3cccc(Br)c3)CC2)cc1OC 39972242 VLOYKIPNFHPDHH-UHFFFAOYSA-N 485.400 2.852 0 40 JFAB CCOc1cc(C(=O)Nc2ccnn2C[C@@H]2CCOC2)ccc1OCC(=O)N1CCCCC1 58022963 MDQVBEBCSPJBLZ-SFHVURJKSA-N 456.543 2.962 0 40 JFAB CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N(CCOC)Cc3ccccc3)CC2)o1 58048789 VUYRQPVUJMQWFH-UHFFFAOYSA-N 478.567 2.532 0 40 JFAB C[C@H](NC(=O)CNC(=O)[C@@H]1c2ccccc2C(=O)N1C1CC1)c1ccc(NC(=O)C2CC2)cc1 58049385 HBFFTJKYSVPXSY-WNSKOXEYSA-N 460.534 2.688 0 40 JFAB CCN1CCN(c2ccc(F)cc2[C@H](C)NC(=O)CCn2cnc3ccccc3c2=O)CC1 60331345 XQWBFLHWORRQFN-SFHVURJKSA-N 451.546 2.945 0 40 JFAB CCOC(=O)c1ccc(NC(=O)Cn2c(-c3cccc(F)c3)nc(C)c(CCO)c2=O)cc1 67316686 NJWWGXUSMYPSNR-UHFFFAOYSA-N 453.470 2.708 0 40 JFAB COc1ccc(/C=C2/SC(=O)N(CCNC(=O)CCNC(=O)c3cccc(C)c3)C2=O)cc1 97675921 UAGKZIVHKVIWKQ-HMMYKYKNSA-N 467.547 2.976 0 40 JFAB CCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cccc(C(C)=O)c3)CC2=O)cc1 138744137 XJFNYDDLHLCRKU-IBGZPJMESA-N 466.490 2.991 0 40 JFAB Cc1cc(Br)ccc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2C)C1 138781382 SYOPMDVOHICIGO-HNNXBMFYSA-N 488.338 2.741 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 222552202 KVRYEAQICWHANM-CQSZACIVSA-N 472.394 2.923 0 40 JFAB Cc1cc(S(=O)(=O)NC(C)C)ccc1OCC(=O)NCCSc1nc(-c2ccccc2)n[nH]1 222769682 CAWVDORBKBUCHU-UHFFFAOYSA-N 489.623 2.754 0 40 JFAB CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 222810120 JWYREUJJPGRGSN-KRWDZBQOSA-N 479.574 2.544 0 40 JFAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223504854 MVZMUAXTGDDYOJ-QIJUGHKUSA-N 469.582 2.670 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 223563151 UWOWKKKOOLABMV-IBGZPJMESA-N 459.612 2.877 0 40 JFAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 223730008 USQUFUWTVAWWIZ-IBGZPJMESA-N 457.596 2.929 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 223982407 FLPSKVXGKOTPSZ-KRWDZBQOSA-N 496.029 2.976 0 40 JFAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 224299632 SHRCBMAHHAVNTM-IBGZPJMESA-N 492.617 2.628 0 40 JFAB CCCN1C(C)=NS(=O)(=O)c2cc(C(=O)N3CCN(c4ccccc4OC)CC3)ccc21 225866711 XMIMHLWYMWZOSS-UHFFFAOYSA-N 456.568 2.995 0 40 JFAB CN1CCN(C(=O)CC2(COc3ccccc3)CCN(C(=O)c3ccc4c(c3)OCO4)CC2)CC1 257203182 AOYWCBGFWQZXMM-UHFFFAOYSA-N 479.577 2.881 0 40 JFAB COc1ccc(CCNC(=O)[C@H]2CN(C)C[C@H]2c2ccc(CNC3CCOCC3)cc2)cc1 257302687 SDVUDHOSBUTPRT-UIOOFZCWSA-N 451.611 2.968 0 40 JFAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)NC[C@H]1COc2ccccc2O1 260888386 AOWPCRSNRKADKX-IBGZPJMESA-N 456.495 2.977 0 40 JFAB O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1Cl)NCCCn1ccnc1 408593335 NHMJYNWXJQOGLY-UHFFFAOYSA-N 454.980 2.733 0 40 JFAB COc1ccc(C)cc1S(=O)(=O)N[C@H](C)C(=O)N1CCN(c2cccc(Cl)c2)CC1 408594867 QZCWKEMPQIMOAC-MRXNPFEDSA-N 451.976 2.673 0 40 JFAB CCOC(=O)c1c(NC(=O)CN(c2ccc(OC)cc2)S(C)(=O)=O)sc2c1CCC2 408627298 ZFPSKCALXVZDEB-UHFFFAOYSA-N 452.554 2.827 0 40 JFAB Cc1nc(CNC(=O)c2ccc3c(c2)OCCCCCNC(=O)CN(Cc2ccccc2)C3)no1 643573507 WQZRIJASYRLSRX-UHFFFAOYSA-N 477.565 2.989 0 40 JFAB Cc1ncnc(C(=O)N2CCO[C@@]3(C2)C(=O)N(Cc2cccnc2)C[C@@H]3c2ccccc2)c1C 1565556579 WGENPLDKWBALOS-ATIYNZHBSA-N 457.534 2.526 0 40 JFAB O=C(NCCc1ccccc1)C1CCN(C(=O)[C@H](C(=O)c2ccccc2)n2ccccc2=O)CC1 819446 WTRAYEXLGQPBJV-VWLOTQADSA-N 471.557 2.870 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2[C@H]1c1ccccc1F 911618 SQZDPOHUXRAPGO-WLJFKGHSSA-N 482.533 2.955 0 40 JFAB Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)c4ccccc4Cl)[C@@H]3SC2)s1 2786376 OWRFIZVPVTZOHS-LRDDRELGSA-N 482.996 2.644 0 40 JFAB CCn1cc(Br)c(CNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)n1 2803110 KZIHVHNBPVAYQM-ZDUSSCGKSA-N 473.368 2.522 0 40 JFAB CCCn1c(N)c(C(=O)CSc2nc3sc(C)c(C)c3c(=O)n2-c2ccccc2)c(=O)[nH]c1=O 3452214 QNKUJOGGHXJUMN-UHFFFAOYSA-N 497.602 2.881 0 40 JFAB Cc1ccc(-n2nnnc2S[C@@H](C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)cc1 8876607 VLEGFDIDPWXRPJ-NSHDSACASA-N 450.446 2.624 0 40 JFAB CN(c1ccc(C(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)cc1)S(=O)(=O)c1ccccc1 9094964 OBRSFIKBTBGGPG-UHFFFAOYSA-N 450.520 2.954 0 40 JFAB CCOC(=O)[C@@H]1CCCN(C(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(F)cc3)cc2)C1 9096988 UHJVUODMMVLJEF-QGZVFWFLSA-N 478.542 2.831 0 40 JFAB CCc1ccc(N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)NC[C@H]4CCCO4)cc3)CC2=O)cc1 9191114 WVZIFWKCYKBFEK-WIYYLYMNSA-N 471.579 2.698 0 40 JFAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)CSc1nnc(C[C@H]2CCS(=O)(=O)C2)n1C 9217940 LLOLYKQZKUQNGI-UONOGXRCSA-N 479.653 2.714 0 40 JFAB COc1ccc([C@H](CNC(=O)Cc2c(C)nc3nc(SC)nn3c2C)N2CCCC2)cc1 9385583 DUFMHASVZBZOIX-FQEVSTJZSA-N 454.600 2.967 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)NCc2ccc(OC)cc2)cc1 9597099 BKZMUTDRFLEELM-XNTDXEJSSA-N 460.552 2.599 0 40 JFAB Cc1cccc(NC(=O)c2ccccc2NC(=O)Cn2cc(S(=O)(=O)N3CCCC3)ccc2=O)c1 9619608 XNYADJVGFQPMOC-UHFFFAOYSA-N 494.573 2.832 0 40 JFAB O=C(CSc1nnc(C2CC2)n1-c1ccccc1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 9716458 XYCWUPXAAWCBCX-UHFFFAOYSA-N 497.646 2.911 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1nn(-c2cccc(Cl)c2)ccc1=O 12063478 AJKDINMJBISAHQ-UHFFFAOYSA-N 482.909 2.729 0 40 JFAB O=C(NC1CCCCC1)C(=O)N(C[C@@H]1CCCO1)[C@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1F 12641390 LSFUSDITIMIMKV-JTAQYXEDSA-N 489.588 2.619 0 40 JFAB Cc1sc2nc(CS[C@@H](C)C(=O)OCC(=O)N3CC(=O)Nc4ccccc43)[nH]c(=O)c2c1C 13147958 WDMUZRLTCFXKEN-ZDUSSCGKSA-N 486.575 2.752 0 40 JFAB O=C(Nc1ccccc1)C1CCN(CC(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)CC1 14017725 REHXXPPFATUVDM-HSZRJFAPSA-N 469.607 2.553 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1NC(=O)c1ccc(NC(=O)c2ccco2)cc1 14189979 MITPMMGEUNTLOS-UHFFFAOYSA-N 498.561 2.729 0 40 JFAB Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N1CCN(C(=O)[C@H](C)NC(=O)C(C)(C)C)CC1 14254110 LXMUFZQKYOMGGQ-SFHVURJKSA-N 465.660 2.985 0 40 JFAB CCOc1ccc(S(=O)(=O)NCCC(=O)NC[C@@H](c2ccccc2OC)N2CCCC2)cc1 15933648 CQKOQFRQZQEMNE-QFIPXVFZSA-N 475.611 2.716 0 40 JFAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)cc1Cl 16692580 WHHVAGVYWFNASR-UHFFFAOYSA-N 498.941 2.571 0 40 JFAB CC(C)(C)c1cc(NC(=O)Cc2csc(NC(=O)C3CC3)n2)n([C@@H]2CCS(=O)(=O)C2)n1 23056294 PUIFAJHXTUJDDL-CQSZACIVSA-N 465.601 2.526 0 40 JFAB CCCOc1ccc(C(F)(F)F)cc1NC(=O)c1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1 24860801 KIOOJEHEQYBKNS-UHFFFAOYSA-N 485.484 2.867 0 40 JFAB CN(C)S(=O)(=O)c1ccc(OCCOC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)cc1 25058461 YKMAFFOJMQWVKA-UHFFFAOYSA-N 485.562 2.609 0 40 JFAB CN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)/C=C/c1cn(C)c(=O)n(C)c1=O 25960729 SDQBZXUJFLVIFK-CCEZHUSRSA-N 455.518 2.609 0 40 JFAB O=C(CCC(=O)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@H]1CCCO1)c1ccc2c(c1)OCCO2 27285412 IIIDFNIXPRCJDC-GOSISDBHSA-N 477.517 2.865 0 40 JFAB Cc1cc(NC(=O)[C@@H]2[C@H]3C(=O)N(c4cccc(F)c4)[C@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@]2(C)O4)no1 33939928 CLWRQBMHDCACBI-QCWVNVONSA-N 482.512 2.721 0 40 JFAB CCN(CC)CCOc1ccccc1CNC(=O)[C@H](NC1=NS(=O)(=O)c2ccccc21)C(C)C 40115699 OPHPPIOVJNAZFM-HSZRJFAPSA-N 486.638 2.787 0 40 JFAB O=C(NCCc1c[nH]c2ccccc12)[C@H]1[C@@H]2C=C[C@@]3(CN(c4ccc5c(c4)OCO5)C(=O)[C@@H]13)O2 43746728 TYISQZWULVEIOK-PFMZIPKWSA-N 457.486 2.542 0 40 JFAB CCCc1ccc([C@@H](C)N(CC(N)=O)C(=O)/C=C/c2ccc(OC)c(S(=O)(=O)NC)c2)cc1 48361957 AABPNLWQLFGBCO-IDKBZEPQSA-N 473.595 2.644 0 40 JFAB O=C(CSc1nc2[nH]ncc2c(=O)n1-c1ccccc1)N1CCN(c2ccc(F)cc2)CC1 51316725 BXPJJZUSWOSBNX-UHFFFAOYSA-N 464.526 2.689 0 40 JFAB CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C 59044433 IXWXFSGSTGXUFO-IRXDYDNUSA-N 487.638 2.957 0 40 JFAB in-vitro COC(=O)C[C@H](NC(=O)C(=O)Nc1ccn(-c2ccccc2)n1)c1cccc(Br)c1 95348677 ISPKSZNENVFHJH-KRWDZBQOSA-N 471.311 2.994 0 40 JFAB Cc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3Cl)C2)cc1Cl 138921320 VYLSFYMTRZVIMU-ZDUSSCGKSA-N 464.305 2.977 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 222577310 LZDKCGYYERGKJV-AWEZNQCLSA-N 472.394 2.777 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O 222628301 BGWJZHDWJCKHLA-QGZVFWFLSA-N 479.574 2.544 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 223533429 CYHLVDBAHWAZLI-SFHVURJKSA-N 463.575 2.925 0 40 JFAB Cc1ccc(Cl)cc1N1CCN(C(=O)CN(Cc2ccccc2F)S(C)(=O)=O)CC1 224006579 GFOIHLHYIDBELC-UHFFFAOYSA-N 453.967 2.898 0 40 JFAB CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 224068186 YSIQJGMVVOXLEX-HXUWFJFHSA-N 459.612 2.665 0 40 JFAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 224991495 QNXPALOVEBBFOO-QZTJIDSGSA-N 463.575 2.924 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3cccc(N4CCCC4=O)c3)C2)cc1 225525798 IPRJTSCQNKJCAV-HXUWFJFHSA-N 455.580 2.839 0 40 JFAB COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2c1CCCC2 225559634 WVRMQSRCANKPHW-UHFFFAOYSA-N 464.565 2.687 0 40 JFAB COc1ccc(CN(C(=O)CN(c2cccc(C)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1 225671240 UIMAYHIXVGEMMF-IBGZPJMESA-N 475.611 2.712 0 40 JFAB O=C(Nc1ccccc1F)[C@H]1[C@@H]2C(=O)N(c3cccnc3)[C@H](C(=O)NC3CCCCC3)[C@@]23C=C[C@H]1O3 245230397 QPDUKYBTNFQFEO-YABPFRPZSA-N 490.535 2.963 0 40 JFAB CC1(C)NC(=O)N(CCC(=O)N2CCCC[C@@H]2C2CCN(C(=O)Cc3ccccc3F)CC2)C1=O 257295551 QYUXOFZTVSHTPU-OAQYLSRUSA-N 486.588 2.708 0 40 JFAB Cc1ccc(Cl)cc1N([C@H](C)C(=O)NCc1ccc(CN2CCOCC2)cc1)S(C)(=O)=O 260888324 LOPNRSPLHWCDNP-GOSISDBHSA-N 480.030 2.952 0 40 JFAB Cc1ccc2c(c1)O[C@@H](C(=O)NC[C@H]1COc3ccccc3O1)CN2S(=O)(=O)c1ccccc1 260907932 UJQMMHOXHSZGJB-MHECFPHRSA-N 480.542 2.908 0 40 JFAB Cc1ccc(C)c(N([C@H](C)C(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)c1 260949452 XEVLSRDVKOYCBE-IAGOWNOFSA-N 452.598 2.739 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccco3)c(=O)n2[C@H]1c1cccc(OC)c1OCC 408910909 MEVDRMPBTKNUGO-ZPBCLNFZSA-N 468.531 2.799 0 40 JFAB COc1ccc(CCNC(=O)C2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc1OC 409022200 ITMMBYIRTJSFCN-UHFFFAOYSA-N 486.565 2.941 0 40 JFAB COc1cc([C@H](CC(=O)NCc2cn3c(n2)SCC3)c2oc(C)cc(=O)c2O)ccc1O 524730381 HDECAVCHGYBWSC-HNNXBMFYSA-N 457.508 2.509 0 40 JFAB biogenic COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CCCC[C@@H]1c1noc(C2CC2)n1 603863367 IVRJXYQQEARKRK-WOJBJXKFSA-N 451.527 2.856 0 40 JFAB CC(C)C[C@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)c2cc[nH]n2)CC(=O)N1 643556175 GPMFIFUZBBLXKW-KRWDZBQOSA-N 475.977 2.639 0 40 JFAB COC(=O)c1cccc(S(=O)(=O)N(Cc2cc3ccc(OC)cc3[nH]c2=O)C[C@@H]2CCCO2)c1 917954 GTTRURGNVFMZPZ-FQEVSTJZSA-N 486.546 2.693 0 40 JFAB COc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)NCc2ccc3c(c2)OCO3)cc1 3244157 SMXXMUNDXLQGSY-JOCHJYFZSA-N 480.542 2.856 0 40 JFAB CNC(=O)NC(=O)[C@H](OC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)c1ccccc1 3558150 UDUYMQNTDPRYJX-OAQYLSRUSA-N 456.458 2.739 0 40 JFAB CC(C)CCNC(=O)[C@H](c1ccco1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(O)c1 6134607 SPMAMDRSZSEGSC-SFHVURJKSA-N 471.539 2.673 0 40 JFAB CC(=O)NC1=NN(C(C)=O)[C@@]2(S1)C(=O)N(CCOc1ccccc1Cl)c1ccccc12 8843706 ZTNGWLXMYIWEMU-NRFANRHFSA-N 458.927 2.921 0 40 JFAB C[C@]1(c2cc(F)ccc2F)NC(=O)N(CC(=O)Nc2ccccc2C(=O)NCc2ccco2)C1=O 8850582 OEARQZVJSCKVGH-XMMPIXPASA-N 482.443 2.894 0 40 JFAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1c(F)cccc1Cl 9186015 OENQCNHPVRMZQQ-UHFFFAOYSA-N 483.949 2.589 0 40 JFAB CCOc1ccc(N2C[C@@H](O)Cn3c2nc2c3c(=O)n(Cc3ccccc3Cl)c(=O)n2C)cc1 9192903 GRPVJUJGRDYHJN-QGZVFWFLSA-N 481.940 2.510 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCN([C@@H](C)C(=O)Nc3ccc(N4CCOCC4)cc3)CC2)cc1 9206153 NNRKLGGQBJHDDW-NRFANRHFSA-N 486.638 2.555 0 40 JFAB COc1ccc(N(CC(=O)N2CCN(C(=O)c3ccco3)CC2)S(=O)(=O)c2cccs2)cc1 9223884 QSYURDGYOFRQES-UHFFFAOYSA-N 489.575 2.530 0 40 JFAB COc1ccc(NC(=O)Cn2c(=O)c3c(ncn3CC(C)C)n(Cc3ccccc3)c2=O)c(OC)c1 9546061 AYBQWUHOHNXJNV-UHFFFAOYSA-N 491.548 2.720 0 40 JFAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CCN1C(=O)NC(C)(C)C1=O 9613974 DGLIGHYSOUQIHS-UHFFFAOYSA-N 454.483 2.615 0 40 JFAB COc1ccc(CN(CC(=O)Nc2ccc(C(=O)OC(C)C)cc2)[C@H]2CCS(=O)(=O)C2)cc1 9749942 CZIPSOOKCSOROE-NRFANRHFSA-N 474.579 2.888 0 40 JFAB COc1ccc2cc(CN(C)C(=O)CN3C(=O)C(=O)N(Cc4cccs4)C3=O)ccc2c1 9751618 CNAVUVMLXPONMQ-UHFFFAOYSA-N 451.504 2.859 0 40 JFAB CCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OS(=O)(=O)c1cc(OC)ccc1OC 9761633 UOTWJVBSHBNATO-UHFFFAOYSA-N 494.909 2.848 0 40 JFAB O=C1N[C@@]2(CCOc3ccccc32)C(=O)N1CC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 9818410 ULVDEGDDTQBWKA-AFMDSPMNSA-N 477.517 2.741 0 40 JFAB COc1ccc(S(=O)(=O)[C@H](CNS(=O)(=O)c2ccc(OC)cc2OC)c2cccnc2)cc1 11907063 DTUIWSSNLKWXFO-JOCHJYFZSA-N 492.575 2.601 0 40 JFAB COc1ccc(NC(=O)COC(=O)[C@@H](CSC)N2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1Cl 12312009 RJLTVOCNGSJSNI-OFQRWUPVSA-N 468.959 2.737 0 40 JFAB COc1ccc(CN(C)C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)cc1 12526980 JGSXYHIVJDHESW-UHFFFAOYSA-N 473.595 2.589 0 40 JFAB O=C(CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)N1CCC(Cc2ccccc2)CC1 12987259 WGTVDQZPIDRPOB-UHFFFAOYSA-N 458.580 2.998 0 40 JFAB COc1ccc([C@@H](c2nnnn2C[C@H]2CCCO2)N2CCN(c3ccc(F)cc3)CC2)c(OC)c1 13504477 WEWILQSQNHJVCR-QPPBQGQZSA-N 482.560 2.920 0 40 JFAB Cc1ccccc1-c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)nn1 13663828 QZGLSLBLWYYGSW-UHFFFAOYSA-N 452.536 2.734 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCC(=O)c1ccc2c(c1)OCCCO2 14094460 CMYZIJKSSQXTCJ-UHFFFAOYSA-N 488.562 2.779 0 40 JFAB CCN(C[C@H]1COc2ccccc2O1)C(=O)CN1C(=O)N[C@](C)(c2cc3ccccc3o2)C1=O 14185785 WGKVVHZICRWWLK-SSOJOUAXSA-N 463.490 2.888 0 40 JFAB COc1cc(/C=C2\N=C(c3ccc(Cl)cc3)OC2=O)ccc1OCC(=O)N1CCOCC1 14249149 LYMWKRTYGCLRTO-PDGQHHTCSA-N 456.882 2.931 0 40 JFAB CCCN(C(=O)CSCC(=O)Nc1ccc(C)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 14579680 IYQLZIUUQCMVTA-UHFFFAOYSA-N 495.605 2.590 0 40 JFAB 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O=C(/C=C/c1ccccc1)NC(=S)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1 33643852 QKEDSYFDZPERLY-RMKNXTFCSA-N 481.578 2.668 0 40 JFAB Cc1cccnc1NC(=O)[C@@H]1CC(=O)N(c2ccc(S(=O)(=O)N3CCCCCC3)cc2)C1 36367227 DDTHVZBYMIXVJT-GOSISDBHSA-N 456.568 2.946 0 40 JFAB O=C([C@H]1CCCO1)N1CCN(CC(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)CC1 36386809 FEUGIRUSRFSZDS-RBBKRZOGSA-N 470.957 2.934 0 40 JFAB O=C(CSc1nnc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)s1)NCc1ccco1 38488241 WQKKTPYUUXZEKV-CMDGGOBGSA-N 469.592 2.902 0 40 JFAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)NCc2ccc3c(c2)OCO3)cc1Cl 39986553 ZFCKGJKVUMVAAS-UHFFFAOYSA-N 454.932 2.794 0 40 JFAB COc1cccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccc4c(c3)OCO4)c2=O)c1 57486010 VEZWENMUSGLMEU-UHFFFAOYSA-N 465.487 2.649 0 40 JFAB Cc1nc(-c2ccc(Cl)cc2)n(CC(=O)Nc2ccc3c(c2)OCCO3)c(=O)c1CCO 67300662 RUARRGLVGLBIJQ-UHFFFAOYSA-N 455.898 2.817 0 40 JFAB COc1ccc(CNC(=O)Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3ccccc32)cc1OC 67689453 BFQGTORLBLETIE-UHFFFAOYSA-N 477.492 2.684 0 40 JFAB C[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)O)CC1 100769097 HLXFYZFPHKLXIS-UGNRZPKXSA-N 487.597 2.860 0 40 JFAB CC[C@H](C)NS(=O)(=O)c1ccc(OCC(=O)NCCSc2nc(-c3ccccc3)n[nH]2)cc1 222660438 VFSCMINAODPYAZ-INIZCTEOSA-N 489.623 2.836 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O 222984114 NRUQZVFXSJXNRE-IBGZPJMESA-N 496.029 2.976 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 223122295 WWFVWLZPRRAWQB-HXUWFJFHSA-N 482.002 2.668 0 40 JFAB COc1ccc(-c2nnc(NC(=O)CN(c3ccc(F)c(F)c3)S(C)(=O)=O)s2)cc1 225197327 FMAVRJNQRROJOD-UHFFFAOYSA-N 454.480 2.897 0 40 JFAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCCSc1nc(C)n[nH]1)c1ccccc1 226049269 ZUGROMRIWIYLFV-UHFFFAOYSA-N 475.596 2.534 0 40 JFAB Cc1ccc(CN(CC(=O)NCCCN2CCOCC2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 408622500 OVRABIFNQYIRMS-UHFFFAOYSA-N 487.666 2.950 0 40 JFAB Cc1cc(Br)c(Cl)cc1NC(=O)COC(=O)CN1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O 408652758 CVLXJZUJLWEPLD-IGWOWPFTSA-N 483.746 2.924 0 40 JFAB CCS(=O)(=O)N(CC(=O)N1CCN(c2cc(Cl)ccc2C)CC1)c1ccc2c(c1)OCO2 408705498 HCHMIWHJFJOPQK-UHFFFAOYSA-N 479.986 2.882 0 40 JFAB COc1cccc(CN2CCCN(C(C)=O)c3ccccc3CN(C(=O)Cn3cncn3)CC2)c1 643559986 XCMWUSKUPPNSCK-UHFFFAOYSA-N 476.581 2.574 0 40 JFAB COCC12CCCCN(C(=O)Cn3cccn3)CCOc3ccccc3C(=O)N(CC1)CC2 643575669 YOVYJNMUKDNUKD-UHFFFAOYSA-N 454.571 2.843 0 40 JFAB COc1cccc(N2CCN(C(=O)CCCCCn3c(=O)[nH]c4ccccc4c3=O)CC2)c1 8608136 HPVCHLPOBCTNHH-UHFFFAOYSA-N 450.539 2.608 0 40 JFAB CC[C@@]1(C)NC(=O)N(NC(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccccc2)C1=O 8769359 VUMVWWIDOJSAPC-JOCHJYFZSA-N 468.539 2.739 0 40 JFAB Cc1cc(C)c(NC(=O)CNC(=O)COC(=O)[C@H](C(C)C)N2C(=O)c3ccccc3C2=O)c(C)c1 8824803 HZFCQZIDDLTKKF-QHCPKHFHSA-N 479.533 2.531 0 40 JFAB C[C@H](Oc1cccc(Br)c1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 9119926 SZROXQLMQNNNFV-AWEZNQCLSA-N 469.357 2.876 0 40 JFAB CC[C@H]1CCc2sc(-c3nnc(SCC(=O)N[C@]4(C)CCS(=O)(=O)C4)n3C)cc2C1 9216977 UPSIOHOPMNGOOC-RNODOKPDSA-N 468.670 2.844 0 40 JFAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)/C=C/c2cn(Cc3ccccc3)nn2)CC1 9479331 JSVUKXUFVKISDO-VQHVLOKHSA-N 459.506 2.946 0 40 JFAB COc1ccc(CCNC(=O)Cn2c(=O)c3sccc3n(Cc3ccccc3C)c2=O)cc1OC 9598792 CVTTXXQSAHMZIK-UHFFFAOYSA-N 493.585 2.958 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3cccc(C(=O)NC4CC4)c3)cc2)C[C@H](C)O1 9713214 OLMFDJFWSMZJKS-HOTGVXAUSA-N 457.552 2.629 0 40 JFAB NC(=O)c1ccccc1NC(=O)CSc1nc2sc3c(c2c(=O)n1C[C@@H]1CCCO1)CCC3 9955903 GRCUWOMAOCTWFQ-ZDUSSCGKSA-N 484.603 2.955 0 40 JFAB CCCc1cnc2c(c1SCC(=O)Nc1nc3ccccc3s1)c(=O)n(C)c(=O)n2C 10216761 HRACNZUOEXFIAX-UHFFFAOYSA-N 455.565 2.925 0 40 JFAB NC(=O)c1c(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)sc2c1CCC2 11116859 KJYLXBQQKZFSJL-UHFFFAOYSA-N 451.545 2.514 0 40 JFAB Cc1ccc(C)c(Cn2c(=O)c3c(C(=O)N4CCOCC4)cc(C)nc3n(-c3ccccc3)c2=O)c1 12447206 CAENMSNNNBPEMB-UHFFFAOYSA-N 484.556 2.993 0 40 JFAB CSc1ncc(C(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)n1-c1ccccc1 12550697 XBPANHIVLAVVKD-UHFFFAOYSA-N 460.556 2.880 0 40 JFAB 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475.592 2.787 0 40 JFAB C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)N(C)[C@H](C)c1ccc(-n3cncn3)cc1)C2=O 104885297 MZPNJKRPNULYSG-HOZJOUCCSA-N 452.559 2.924 0 40 JFAB CCOC(=O)CN1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)OC)c(OCC)c2)C1=O 205697043 DMENFWPTADBGPF-RIYZIHGNSA-N 457.888 2.890 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 222866217 OQDAHOOFXVFYMP-IBGZPJMESA-N 475.611 2.713 0 40 JFAB COc1ccc(S(=O)(=O)NCc2nc(-c3ccccc3C)no2)cc1C(=O)N1CCCC1 223592666 NPEXINSPQBFCGD-UHFFFAOYSA-N 456.524 2.768 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 224365601 WXRWGUKLMYUYPR-FQEVSTJZSA-N 463.575 2.844 0 40 JFAB C[C@H](C(=O)NCc1ccccc1CN1CCCCC1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 224827237 SLKFFOZQZGAMNW-LJQANCHMSA-N 487.622 2.915 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O 224859824 IIXMVMHQQUHNRN-SFHVURJKSA-N 493.601 2.852 0 40 JFAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 225189173 URTGFMAITIBNAF-OAQYLSRUSA-N 485.606 2.863 0 40 JFAB C[C@H](OC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)C(=O)N[C@H]1CCCC[C@H]1C 245228175 IQEGSSYBEQOCCA-VKJFTORMSA-N 472.991 2.601 0 40 JFAB CC(C)(C)NC(=O)[C@@H]1N(Cc2cccs2)C(=O)[C@@H]2[C@H](C(=O)NCc3ccc(F)cc3)[C@H]3C=C[C@]21O3 245229648 CLJFBGWDFWTDFS-YDCHLWPWSA-N 497.592 2.769 0 40 JFAB CC(=O)N1CCN(Cc2cccc(OCCn3cccn3)c2)C[C@](O)(COc2ccc(C)cc2)C1 257270632 MVAFIXJAUROBKT-HHHXNRCGSA-N 478.593 2.745 0 40 JFAB Cc1cccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)NCCCN3CCOCC3)CC2=O)c1C 408615420 QELPZPBQBBSXDM-NRFANRHFSA-N 478.593 2.747 0 40 JFAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCCn2ccnc2)Cc2ccccc2)cc1C 408621524 NIAIDBWJMUOVBH-UHFFFAOYSA-N 470.595 2.988 0 40 JFAB Cc1cccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3ccc(Cl)cc3Cl)CC2=O)c1 408652731 HDVOZHOCUSTHFZ-AWEZNQCLSA-N 464.305 2.977 0 40 JFAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCc2ccc3c(c2)OCO3)cc1 409390189 SYUDJVHSPXRKPN-UHFFFAOYSA-N 482.558 2.974 0 40 JFAB COCCC(=O)N(C)CCCC[C@H]1C(=O)N(C)CCCCCOc2ccccc2C(=O)N1C 643559929 UCIQRDALGDSXCZ-NRFANRHFSA-N 461.603 2.814 0 40 JFAB Cn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccc(S(=O)(=O)N2CCCC2)cc1 931284 OFDGWGMCYNMSHE-UHFFFAOYSA-N 463.629 2.808 0 40 JFAB CSCC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ccccc1 3289628 RIGWUVFMFDZJED-KRWDZBQOSA-N 456.973 2.922 0 40 JFAB COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2nc3c(s2)CCCC3)CC1 3367343 JXTOTNJDXPZGMM-UHFFFAOYSA-N 463.581 2.848 0 40 JFAB O=C(c1cc(F)c(F)cc1Cl)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 3557223 LCXOTMQQDLRXAL-UHFFFAOYSA-N 458.870 2.536 0 40 JFAB CC(C)[C@@H](C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccccc1)C1CCCC1 4375506 YPQIHAPSKLWLTQ-QFIPXVFZSA-N 461.584 2.670 0 40 JFAB C[C@@H]1O[C@H]2CO[C@H](C)O[C@H]2[C@H](C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)O1 5479600 VYFXIITZEXVDOU-BUVSUBDGSA-N 464.555 2.643 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Oc3ccc(-c4nnco4)cc3)CC2)cc1OC 8825334 ATIVUOAUYFETOY-UHFFFAOYSA-N 473.507 2.760 0 40 JFAB Cc1cc(C(=O)CN2C(=O)C(=O)N(Cc3ccco3)C2=O)c(C)n1Cc1ccc2c(c1)OCO2 8897401 ZREULCHERKLBSU-UHFFFAOYSA-N 463.446 2.649 0 40 JFAB O=S(=O)(c1ccccc1)c1nnn2c1nc(N1CCN(c3ccccn3)CC1)c1ccccc12 9152466 PDWWJEBNTTYJEF-UHFFFAOYSA-N 471.546 2.832 0 40 JFAB Cc1ccc(NC(=O)CSc2nccn2Cc2ccccc2)cc1S(=O)(=O)N1CCOCC1 9198985 ZVPGJAYQUAJVQU-UHFFFAOYSA-N 486.619 2.992 0 40 JFAB CSc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)o2)cc1 9346605 YJDQMBHOEYTNMH-UHFFFAOYSA-N 460.537 2.732 0 40 JFAB COC(=O)Cn1/c(=N/C(=O)CS(=O)(=O)c2ccc(F)cc2)sc2cc(C)c(C)cc21 9510973 XJIDRRUSWAJQLZ-XDOYNYLZSA-N 450.513 2.533 0 40 JFAB O=C(C(=O)N1CCN(C(=O)c2ccco2)CC1)c1cn(CC(=O)N2CCCCCC2)c2ccccc12 9519457 PHPAUCFXIMUMKG-UHFFFAOYSA-N 490.560 2.804 0 40 JFAB O=C(CSc1nnnn1-c1ccc(Cl)cc1)N(Cc1cccs1)[C@H]1CCS(=O)(=O)C1 9607742 FZSSAGLNECMQKV-HNNXBMFYSA-N 484.028 2.685 0 40 JFAB COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)N4CCN(c5ccccc5F)CC4)ccc3c2=O)cc1 9673540 NRWZWIMDUUVTFB-UHFFFAOYSA-N 488.519 2.848 0 40 JFAB O=C(NCC[C@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1)C(=O)NCc1ccc(Cl)cc1 9743765 QTOVBBQJGJNWMC-LJQANCHMSA-N 481.977 2.845 0 40 JFAB COc1ccc(S(=O)(=O)N[C@@H](CCSC)C(=O)Nc2ccc(N3CCOCC3)cc2)cc1 9884228 RLAFBIFMXPWWGL-NRFANRHFSA-N 479.624 2.571 0 40 JFAB CCOc1ccccc1CCCNC(=O)[C@H](C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 10111057 RYOSUUZOYZBXDQ-KRWDZBQOSA-N 462.568 2.760 0 40 JFAB C[C@H]1C[C@@H](C)CN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCSc2nc3ccccc3o2)C1 12532012 ZEVXICRMVZSAHV-OKILXGFUSA-N 454.556 2.839 0 40 JFAB biogenic CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)CSc2nnnn2C2CC2)c1 12676168 IPOWZVHFHVFRHI-UHFFFAOYSA-N 488.595 2.963 0 40 JFAB C[C@H](c1nc2ccccc2s1)N(C)C(=O)CN1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 12770437 CVYSKKFJTCNCEL-DYESRHJHSA-N 480.590 2.800 0 40 JFAB COc1cccc(C[C@@H](NC(C)=O)C(=O)NC2CCN(C(=O)Nc3ccccc3OC)CC2)c1 13085143 ITSYLSDKSHRWAB-JOCHJYFZSA-N 468.554 2.564 0 40 JFAB CCSc1nnc(SCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)s1 13127673 GGVPXWPSHWJRCG-UHFFFAOYSA-N 458.656 2.584 0 40 JFAB O=c1c(C(c2ccc(F)cc2)c2c(O)nc3n(c2=O)CCCS3)c(O)nc2n1CCCS2 13656152 NWPBKJMMAKALPX-UHFFFAOYSA-N 474.539 2.522 0 40 JFAB Cc1ccc(F)c(NC(=O)CSc2nnc(CN(c3ccccc3)S(C)(=O)=O)n2C)c1 15019721 VEAGQBDIKFLTFH-UHFFFAOYSA-N 463.560 2.960 0 40 JFAB CC(=O)Oc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc(C)cc4C)C(=O)[C@H]3[C@@H]3C=CC=NN32)cc1 15975002 ACGDRRDSLODENT-CWBXHPNXSA-N 457.486 2.826 0 40 JFAB CN(C)C(=O)c1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc(Br)cc3)C2=O)cc1 16287354 VXNZTKCOCAXKFQ-NRFANRHFSA-N 473.327 2.557 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(C)c4ccccc43)c(=O)n2[C@H]1/C=C/c1ccccc1 19833593 HABMYAPGOQSRNB-SZGHQWBDSA-N 485.565 2.810 0 40 JFAB CCS(=O)(=O)N(C)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc1 20459391 AIFJYFXOSXOKFX-UHFFFAOYSA-N 489.579 2.624 0 40 JFAB CC(C)[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NCCc1ccc(S(N)(=O)=O)cc1 21873295 AEPLYYQQSLZPST-NRFANRHFSA-N 459.612 2.745 0 40 JFAB COc1ccc(OC)c([C@H]2CCCN2C(=O)CN2CCN(CC(=O)Nc3ccc(F)cc3)CC2)c1 22926510 MOODGISWMVQHGM-HSZRJFAPSA-N 484.572 2.763 0 40 JFAB CCS(=O)(=O)N1C[C@H](C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)Oc2ccccc21 26112917 LNPCVBIEYYDMQG-HXUWFJFHSA-N 483.512 2.971 0 40 JFAB O=C(NCCCN1CCN(c2ncccn2)CC1)c1cc(-c2ccc(Br)cc2)n[nH]1 32333817 CUINQMWYXGXVJT-UHFFFAOYSA-N 470.375 2.571 0 40 JFAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CCS(=O)(=O)Cc3ccccc3)cc2)n1 35655086 ZMHHUHCOOBZBLD-UHFFFAOYSA-N 474.564 2.529 0 40 JFAB O=C(NCc1ccccc1CN1CCCC1=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 43770415 AGNZVBLHNHILEK-HXUWFJFHSA-N 473.570 2.665 0 40 JFAB Cc1c(-c2nc(-c3ccc(F)cc3)no2)sc2ncn(CC(=O)NC[C@H]3CCCO3)c(=O)c12 64439240 PAQCFHHMTPBVMI-OAHLLOKOSA-N 469.498 2.918 0 40 JFAB Cc1ccc(C)c(SCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1 89626316 SOTPJIXPROCCBL-UHFFFAOYSA-N 462.593 2.700 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O 222461239 ABIQKKOEUIKBLP-INIZCTEOSA-N 482.002 2.586 0 40 JFAB CN(CCCNC(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O)c1ccccc1 223319977 FMIHSCJIDCWCJC-UHFFFAOYSA-N 461.584 2.647 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 224374204 UUAMSQYRLPYXKU-IBGZPJMESA-N 479.574 2.544 0 40 JFAB COc1ccc(-c2noc(CNC(=O)CCCN(c3ccccc3C)S(C)(=O)=O)n2)cc1 225439739 ZCBLHWQRLMECCZ-UHFFFAOYSA-N 458.540 2.916 0 40 JFAB COc1ccc(OC)c([C@H](C)NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)c1 260798447 UBWCOLGILCVOSH-HXPMCKFVSA-N 454.932 2.762 0 40 JFAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)cc1Cl 408588164 CSRMTASPNORGRY-LBPRGKRZSA-N 498.941 2.617 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(F)c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC 408987612 QRGVHUSAWUVULK-ZRELAVNMSA-N 482.533 2.955 0 40 JFAB CCCn1cc(Cl)c(C(=O)NS(=O)(=O)c2cc3c(cc2C)NC(=O)[C@@H](C(C)C)O3)n1 585281975 WDOQBZZWPCMCBX-QGZVFWFLSA-N 454.936 2.729 0 40 JFAB CC(=O)N1CCCCCCCN(CC(=O)N2CCN(c3ncccn3)CC2)Cc2ccccc21 643575150 CUIPSCUXOSDBFS-UHFFFAOYSA-N 464.614 2.944 0 40 JFAB O=C(NC1CC1)c1nnc2n1C[C@@H]1N(C(=O)c3ccc(O)cc3)CC[C@]1(c1ccccc1)CC2 1565556685 QGEDERDINCLTBK-LVXARBLLSA-N 457.534 2.675 0 40 JFAB Cc1cc2n(n1)C1(CCN(S(=O)(=O)c3ccc(F)cc3)CC1)CC(=O)N2Cc1ccncc1 1772596475 KPOGLGKWJJDGRD-UHFFFAOYSA-N 469.542 2.843 0 40 JFAB CC(C)(C)OC(=O)NCCCCCCNc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O 1857524029 MYIJXYLTQWCASN-KRWDZBQOSA-N 472.542 2.585 0 40 JFAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3ccc(-n4cnnn4)cc3)c2)cc1 3433634 ZOQCIIXJIQEXFH-UHFFFAOYSA-N 464.507 2.748 0 40 JFAB aggregator CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 9125455 ALOZZLQUMCDQSA-UHFFFAOYSA-N 491.610 2.888 0 40 JFAB Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCN(C(=O)c4ccco4)CC3)cc2)cc1 9138238 FBRDJKPWZGKTAX-UHFFFAOYSA-N 453.520 2.987 0 40 JFAB Cc1cccc(OCC(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2ccc(F)c(C)c2)c1 9569150 FTSMGJVWQOXNQJ-UHFFFAOYSA-N 462.543 2.861 0 40 JFAB COc1cc(OC)c(NC(=O)CN2N=N[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]32)cc1Cl 9674645 YETHGPXLEZDVKA-QZTJIDSGSA-N 478.292 2.943 0 40 JFAB O=C1N[C@]2(CCOc3ccccc32)C(=O)N1CC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 9818404 ULVDEGDDTQBWKA-SIBVEZHUSA-N 477.517 2.741 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCN(CC(=O)NCCc3c[nH]c4ccccc34)CC2)cc1 9836868 XPSUQDJCEJNXFR-UHFFFAOYSA-N 454.596 2.532 0 40 JFAB CCOc1ccccc1C(=O)N1CCN(c2ncnc3c2nnn3-c2cccc(OC)c2)CC1 9850716 RIVJVZLFWSGEDO-UHFFFAOYSA-N 459.510 2.580 0 40 JFAB Cc1nc2ccccc2n1CCNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9913392 PAYLGDFDTANORN-UHFFFAOYSA-N 498.605 2.723 0 40 JFAB CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccccc1OC 10039136 OAGHTLLOXCECBJ-UHFFFAOYSA-N 485.566 2.985 0 40 JFAB O=C(CN1C(=O)C(=O)N(C23CC4CC(CC(C4)C2)C3)C1=O)Nc1cccc(N2CCCC2=O)c1 10684641 KHTSXCDIUIMTTC-UHFFFAOYSA-N 464.522 2.512 0 40 JFAB CC(C)CN(C(=O)CN(C)C(=O)c1ccc(C(C)(C)C)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 10708214 BALMDNJOXOOVQP-UHFFFAOYSA-N 485.629 2.834 0 40 JFAB O=C(COc1ccc(Cl)cc1Br)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 12616909 CIDLJKHVWZYOHZ-UHFFFAOYSA-N 497.802 2.895 0 40 JFAB CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2cc(C)no2)CC1 12635334 PRHSQBHXPOARLA-UHFFFAOYSA-N 461.588 2.552 0 40 JFAB O=C(COC(=O)[C@]12CCC(=O)N1c1ccccc1C(=O)N2C1CC1)NCc1ccccc1Cl 12938695 MOOOHVGUKFQIDX-DEOSSOPVSA-N 467.909 2.641 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(CN3C(=O)N[C@@](C)(c4ccc5c(c4)CCC5)C3=O)CC2)cc1C 13115239 GCFFQHFAZOUJFU-SANMLTNESA-N 496.633 2.523 0 40 JFAB O=C(CN1CCC(C(=O)N2CCCCCC2)CC1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 13163768 FEMRZVPWQJUGRL-UHFFFAOYSA-N 476.643 2.524 0 40 JFAB C[C@H]1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)N(CC(=O)Nc3ccccc3)C3CC3)cc2)C1 13496990 OKOXTLMHBJQSIV-SFHVURJKSA-N 491.635 2.899 0 40 JFAB COc1ccc(N([C@H](C)C(=O)N2CCN(c3ccccc3)CC2)S(C)(=O)=O)cc1Cl 13681545 VXOAGQBZHUAYNV-MRXNPFEDSA-N 451.976 2.852 0 40 JFAB COC(=O)CCn1c(SCC(=O)Nc2ccc3c(c2)OCCCO3)nc2ccccc2c1=O 14015995 BVSUISWXEZOKFF-UHFFFAOYSA-N 469.519 2.852 0 40 JFAB C[C@H](NC(=O)[C@H](CCS(C)(=O)=O)N1C(=O)c2ccccc2C1=O)c1ccc(Br)cc1 15611539 LTGDKPGFBKWIEK-UGSOOPFHSA-N 493.379 2.726 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C(=O)NCCC(C)C)C(C)C)CC2)cc1 15987065 WLZHMLXMKJRBOF-OAQYLSRUSA-N 451.633 2.699 0 40 JFAB COc1ccc(CCNC(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)cc1 17154380 GMPFAPQCBRGYKH-UHFFFAOYSA-N 466.519 2.638 0 40 JFAB CCCc1nnc2c3ccccc3c(-c3ccc(C)c(S(=O)(=O)N4CCN(CCO)CC4)c3)nn12 20533617 MQDTZMFLCRYPGX-UHFFFAOYSA-N 494.621 2.504 0 40 JFAB C[C@H](NC(=O)CN1CCN(C/C=C/c2ccccc2)CC1)[C@H](c1ccccc1)N1CCOCC1 22784566 FNWCZSIBDHNNNA-FMCZBIEJSA-N 462.638 2.896 0 40 JFAB O=C(CN1CCN(CN2C(=O)C(=O)N(CCC3=CCCCC3)C2=O)CC1)Nc1ccccc1Cl 22792211 HFRLVIWFZCATBE-UHFFFAOYSA-N 487.988 2.535 0 40 JFAB C[C@@H](C(=O)Nc1ccc2c(c1)OCO2)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 23756960 SMJIFBHPWKXFOA-AWEZNQCLSA-N 485.484 2.768 0 40 JFAB Cc1cc(C)nc(-n2cc([C@@H]3NC(=O)N[C@@](O)(C(F)(F)F)[C@@H]3C(=O)c3cccs3)c(C)n2)n1 34932030 MPMDJUQTBAWEAP-DOXZYTNZSA-N 480.472 2.753 0 40 JFAB COCCCNC(=O)c1nc(-c2ccc(OC)cc2)cc2c1nc(C)n2[C@@H]1CCS(=O)(=O)C1 35683013 HQVXRWSJYISQKH-QGZVFWFLSA-N 472.567 2.541 0 40 JFAB CCCCN1C(=O)[C@@H]2[C@@H]([C@H](O)c3ccc(Cl)cc3)N[C@@]3(C(=O)Nc4ccccc43)[C@H]2C1=O 35808839 FCCFRZPQNNQUST-JKNYOYKWSA-N 453.926 2.594 0 40 JFAB COc1ccc(OCc2noc(CNC(=O)Cc3ccc(S(=O)(=O)C(C)C)cc3)n2)cc1 49027125 FJXKGYNFTNOHDZ-UHFFFAOYSA-N 459.524 2.698 0 40 JFAB O=C(CSc1nnc2c(=O)n(Cc3ccccc3F)ccn12)N1CCN(c2ccccc2)CC1 49421444 YVJWDYXKSQLZPJ-UHFFFAOYSA-N 478.553 2.519 0 40 JFAB COC(=O)C1=C(CN2CCN(c3ccccc3Cl)CC2)NC(=O)N[C@@H]1c1cccc(OC)c1 57414645 JEIDATHPSPVIKC-JOCHJYFZSA-N 470.957 2.952 0 40 JFAB COc1ccc(Cn2nnnc2[C@H](c2cc3c(C)cc(C)cc3[nH]c2=O)N2CCC(O)CC2)cc1 57589902 YVSVHXBRBIOFNF-DEOSSOPVSA-N 474.565 2.734 0 40 JFAB C[C@H](C(=O)Nc1ccc(Br)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1 58159083 JPTFHILXEAGXHZ-OAHLLOKOSA-N 452.374 2.783 0 40 JFAB Cc1cc(C)n(CC(=O)N2CCN(c3ccccc3)CC2)c(=O)c1S(=O)(=O)c1ccccc1 67255207 ZKTPLDAOFNWWGV-UHFFFAOYSA-N 465.575 2.647 0 40 JFAB NS(=O)(=O)c1ccc(CCNc2c(C(=O)N3CCOCC3)cnc3ccc(Cl)cc23)cc1 67288420 YFOKLSSNCUOZNO-UHFFFAOYSA-N 474.970 2.663 0 40 JFAB O=C(NC1CCCCC1)[C@H]1CCCN(C(=O)Cc2ccc(S(=O)(=O)N3CCCC3)s2)C1 70004337 QQPLGHHTJQMTKF-KRWDZBQOSA-N 467.657 2.763 0 40 JFAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCc1ccc(OC)c(OC)c1 223788405 CZCKKXICFNJLAV-LJQANCHMSA-N 450.557 2.616 0 40 JFAB CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 224086804 GXSSBIIIBYQHHR-KRWDZBQOSA-N 466.003 2.556 0 40 JFAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O 224993168 OSJYAOYEWFOPKK-QZTJIDSGSA-N 489.594 2.513 0 40 JFAB CCc1ccc(N(CCCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC)S(C)(=O)=O)cc1 225209313 QGKOGILWSIJNGG-IBGZPJMESA-N 459.612 2.959 0 40 JFAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 225229746 HFODCJLYDDNVNB-RTBURBONSA-N 492.617 2.771 0 40 JFAB CCOc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O 225687390 MWXAPORLFYCWHD-FQEVSTJZSA-N 489.638 2.836 0 40 JFAB CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@]4(C(=O)Nc5c(CC)cccc54)[C@H]3C2=O)cc1 248266199 DWZCDFFQIFCPHF-XTYKIWRDSA-N 473.529 2.857 0 40 JFAB Cc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O 260915134 RSFOEBLXSIGAJH-OAQYLSRUSA-N 473.639 2.993 0 40 JFAB CCOC(=O)COc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc1OC 409138283 ZMYUAVBHLLQBGL-WUXMJOGZSA-N 474.285 2.521 0 40 JFAB Cc1noc(C)c1C(=O)N1CCO[C@@]2(C1)C(=O)N(CC1CCOCC1)C[C@H]2c1ccccc1 585106880 KIKOHDHAPGJROT-SQJMNOBHSA-N 453.539 2.555 0 40 JFAB CN(CCc1ccccn1)C(=O)CNC(=O)c1cccc(NC(=O)c2ccc3nc[nH]c3c2)c1 589556379 PDPPNTKTASKTAS-UHFFFAOYSA-N 456.506 2.641 0 40 JFAB Cc1ccc(=O)n(CC(=O)NC[C@@H]2CC[C@@H](C)C[C@H](O)C[C@@H](c3ccccc3)C[C@@]2(C)O)n1 643553254 GGQFLLRHOKQPCU-WTVVEIOFSA-N 455.599 2.780 0 40 JFAB COc1cc(C)cc2oc(=O)c(CC(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)c(C)c12 2135734 RBRHPCZVBIISCL-IBGZPJMESA-N 464.474 2.960 0 40 JFAB biogenic COc1ccc(CCN2C(=O)[C@@](NC(=O)c3cccs3)(C(F)(F)F)N=C2O)cc1OC 2422217 ZUFFRGITRRISFY-SFHVURJKSA-N 457.430 2.753 0 40 JFAB C[C@]1(c2cccc(Br)c2)NC(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)C1=O 2624551 XLGTVAGVDOJBDP-HXUWFJFHSA-N 460.284 2.626 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@@H]3C(=O)NCc3ccccc3)CC2)cc1 8602267 VGFSKMINUGUOAQ-HSZRJFAPSA-N 469.607 2.703 0 40 JFAB CCC[C@@]1(C(=O)OCC)N[C@@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21 8673118 SXLYGBGVPSJFHR-IMIIHFCZSA-N 480.517 2.716 0 40 JFAB O=C(NC1CCN(Cc2ccccc2)CC1)c1nnsc1N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 8694642 WRARNDBYMOVBLR-UXHICEINSA-N 490.633 2.718 0 40 JFAB CCn1cc(C(=O)NCCC(=O)NCCc2c[nH]c3ccccc23)c(=O)c2cc3c(cc21)OCO3 8878260 TWTFZKQFGYSJFV-UHFFFAOYSA-N 474.517 2.710 0 40 JFAB biogenic O=C(COc1ccc(Cl)cc1)NCCn1ncc2c(=O)n(Cc3cccc(F)c3)cnc21 9016691 DUBZTDAEBOYDQC-UHFFFAOYSA-N 455.877 2.629 0 40 JFAB NS(=O)(=O)c1ccc(NC(=O)[C@@H](Sc2nnnn2-c2ccccc2)c2ccccc2)cc1 9225760 IZDUYRCXWXETBU-IBGZPJMESA-N 466.548 2.782 0 40 JFAB O=C(O)CCCNC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1Br 9331195 BOIUKKRQCKEKHZ-YBEGLDIGSA-N 475.295 2.930 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(OC)c(OC)c(OC)c3)CC2)cc1 9409589 OWPKOBQOBIERNP-UHFFFAOYSA-N 464.540 2.760 0 40 JFAB C[C@H](NC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1C(N)=O)c1cc2ccccc2o1 9614217 NKCZGCKIHZAVGR-HNNXBMFYSA-N 471.535 2.572 0 40 JFAB CC(C)c1ccc(-c2nnn(CC(=O)N(Cc3ccccc3)[C@H]3CCS(=O)(=O)C3)n2)cc1 9663121 JLZGIGDVKFHSFE-NRFANRHFSA-N 453.568 2.679 0 40 JFAB COc1ccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1 9742235 PYEPXABOYVEMGT-UHFFFAOYSA-N 459.568 2.971 0 40 JFAB CCc1ccccc1NC(=O)CN(C)C(=O)COC(=O)c1cc(S(C)(=O)=O)ccc1Cl 9883506 RBDJUEVQECODQE-UHFFFAOYSA-N 466.943 2.560 0 40 JFAB CCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2)N(NC(=O)CCc2ccccc2)C1=S 9892334 UXBQNHWNVCMMQA-IBGZPJMESA-N 454.552 2.505 0 40 JFAB CC(C)[C@H](NC(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1)c1ccc2c(c1)OCCO2 9950306 AMXGRPVXKJRWEQ-NRFANRHFSA-N 482.566 2.839 0 40 JFAB COc1cc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)[C@@H](C)C2)cc(OC)c1OC 9995018 JXSAGUFWXLQFKX-HNNXBMFYSA-N 488.537 2.725 0 40 JFAB CCOC(=O)[C@H]1CCCN(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)C1 10640711 IUCQFJVCDNOAQQ-NRFANRHFSA-N 462.612 2.768 0 40 JFAB CN(CC(=O)Nc1cccc(F)c1)CC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 12550241 KKZGGZQTWZCGOG-UHFFFAOYSA-N 476.574 2.899 0 40 JFAB O=C(NC1CCCC1)C(=O)N(c1ccccc1F)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccco1 12640900 WVGLQOXBIPGWJD-DYESRHJHSA-N 457.502 2.847 0 40 JFAB COc1ccc(Cl)cc1NC(=O)[C@H]1C[C@H](CCC(N)=O)N[C@]12C(=O)Nc1ccc(C)cc12 12890101 NZDNDSAEKAZKPV-UIMAMFOWSA-N 456.930 2.687 0 40 JFAB biogenic COc1ccc(CCNC(=O)[C@@H]2[C@H]3C=C[C@]4(CN(CCc5c[nH]c6ccccc56)C(=O)[C@H]24)O3)cc1 12891846 SULYAKFLJLBQCZ-YKKMPQLRSA-N 471.557 2.860 0 40 JFAB Cc1ccc(C)c(N(CC(=O)NCc2ccco2)C(=O)CNS(=O)(=O)c2ccc(F)cc2)c1 13150951 URHXQFTZBAMARP-UHFFFAOYSA-N 473.526 2.663 0 40 JFAB CCOC(=O)CN(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCCC1)c1ccccc1 13507802 LQNVUBCOUZAHED-QHCPKHFHSA-N 469.538 2.591 0 40 JFAB COCCNC(=O)[C@H](c1ccc(C)o1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1OC 13508347 NDYNPXPSZBLLQE-DEOSSOPVSA-N 477.521 2.878 0 40 JFAB COCCNC(=O)[C@H](c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1cccc(F)c1 13509317 UOGSFRKILAJCNU-QHCPKHFHSA-N 462.485 2.503 0 40 JFAB C[C@@H](C(=O)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)n1c(=O)oc2ccccc21 14109570 VQFYLXLSWRPOBV-AWEZNQCLSA-N 483.468 2.707 0 40 JFAB Cc1ccc(O)c(NC(=O)CSc2nnc(CN(c3ccccc3)S(C)(=O)=O)n2C)c1 15019749 GECWMRPDJYOMEU-UHFFFAOYSA-N 461.569 2.526 0 40 JFAB COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H](Cc3ccccc3)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 16032831 GYISMPPKWPQJOZ-HQGMYGGFSA-N 481.508 2.641 0 40 JFAB biogenic CN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1)S(C)(=O)=O 20036714 KZLVIZXICJRVJJ-UHFFFAOYSA-N 460.537 2.531 0 40 JFAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(CCN1CCOCC1)[C@H]3c1ccc(OC)c(OC)c1 20308498 QFRYSIHOBBFRGB-QHCPKHFHSA-N 480.517 2.696 0 40 JFAB C[C@H]1C[C@@H](C)CN(CCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)C1 20495501 VVQLZHUIJDKLQZ-KDURUIRLSA-N 453.624 2.852 0 40 JFAB CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)c2cncn2-c2ccc(F)cc2)cc1 21510079 NADGVDRMIQSFQO-OAHLLOKOSA-N 474.514 2.882 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)O[C@@H](C)C(=O)NC3CCCCC3)c2c1 22506228 FTCHVVINWWKJNW-HNNXBMFYSA-N 477.583 2.553 0 40 JFAB O=C(NC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1)C(=O)NC1CCCC1 22851505 VWQMWAHZEPMAPQ-QFIPXVFZSA-N 482.556 2.593 0 40 JFAB COc1cc(Br)c(CCNC(=O)CN2C(=O)CCOc3ccccc32)cc1OC 23080868 OZSOMZPAMQRPLL-UHFFFAOYSA-N 463.328 2.941 0 40 JFAB O=S(=O)(c1ccccc1)N1CCN(Cc2cc3c(cc2Br)OCCO3)CC1 23845916 PNWGRNOTLPKWPM-UHFFFAOYSA-N 453.358 2.727 0 40 JFAB C[C@@]1(c2cccc3ccccc23)NC(=O)N(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)C1=O 23956742 DTKUFWNJRPSWCJ-SANMLTNESA-N 492.601 2.712 0 40 JFAB O=c1[nH]c(CN2CCN(S(=O)(=O)c3cccc(F)c3)CC2)nc2scc(-c3ccco3)c12 23967761 WUOJIEDWUFTUFJ-UHFFFAOYSA-N 474.539 2.890 0 40 JFAB COC(=O)c1cnc(NC(=O)C2CCC(C(=O)Nc3ncc(C(=O)OC)s3)CC2)s1 24773686 POZOTZNKXFCJHL-UHFFFAOYSA-N 452.514 2.556 0 40 JFAB CCOC(=O)c1cc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)ccc1Cl 30855188 XMIBRPUZQCEZKI-UHFFFAOYSA-N 457.911 2.907 0 40 JFAB NC(=O)c1ccc(CNC(=O)N(Cc2ccc(Cl)cc2)S(=O)(=O)c2cccnc2)cc1 32616663 GTOCSZZASRAQKJ-UHFFFAOYSA-N 458.927 2.935 0 40 JFAB COc1ccc(Br)c(C(=O)N2CCN(S(=O)(=O)N(C)C3CCCCC3)CC2)c1 32809433 IWKPARKKJGGSJR-UHFFFAOYSA-N 474.421 2.725 0 40 JFAB O=C1N[C@@H]2[C@H](CCCCC(=O)N3CCN(C(=O)c4ccccc4C(F)(F)F)CC3)SC[C@@H]2N1 33187975 QNPXVBNHIVLKFY-LNLFQRSKSA-N 484.544 2.716 0 40 JFAB CCN1CCN([C@@H](C(=O)O)c2c[nH]c3ccc(NC(=O)[C@@H]4CC=CC[C@@H]4C(=O)O)cc23)CC1 36353725 FBKKLGNUIYPGHR-LLGFUMIMSA-N 454.527 2.537 0 40 JFAB COc1cc(NC(=O)Cn2cnc3nc(N4CCCCC4)sc3c2=O)cc(OC)c1OC 45970213 BBTYNWUKZZTFRP-UHFFFAOYSA-N 459.528 2.508 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCC[C@@H]2Cc2ccccc2)cc1[C@]1(C)NC(=O)NC1=O 58158511 DGEKDAQGMTXBDC-HXOBKFHXSA-N 457.552 2.536 0 40 JFAB CN(C1CCCCC1)S(=O)(=O)N1CCN(C(=O)c2sccc2NC(=O)c2ccoc2)CC1 62588266 DIPAGYDGPWYEDV-UHFFFAOYSA-N 480.612 2.861 0 40 JFAB CCOC(=O)c1sc2ncc(S(=O)(=O)NCCC(=O)N3CCC[C@H](C)C3)cc2c1C 69970822 PMEMZHUSJBPTHR-ZDUSSCGKSA-N 453.586 2.708 0 40 JFAB CCOC(=O)c1c(C)[nH]c(C(=O)CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1C 89984768 HPEZXPUAONERLZ-UHFFFAOYSA-N 467.975 2.651 0 40 JFAB CC(C)CNS(=O)(=O)c1ccc2c(c1)C(O)c1cc(S(=O)(=O)NCC(C)C)ccc1-2 95117208 ZEZHIKBJJKSOOX-UHFFFAOYSA-N 452.598 2.617 0 40 JFAB Cc1ccccc1N(CCCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O)S(C)(=O)=O 113967823 HTOAOZAKXOYXKH-UHFFFAOYSA-N 456.568 2.978 0 40 JFAB C[C@H](NC(=O)CN(c1ccccc1Br)S(C)(=O)=O)c1ccc2c(c1)OCCO2 222669902 KDWNHRLNRYIFNE-ZDUSSCGKSA-N 469.357 2.864 0 40 JFAB Cc1ccccc1CN(C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)[C@H](C)C(=O)NC(C)(C)C 222702511 SKSJJDINAOCJDH-NRSPTQNISA-N 453.583 2.968 0 40 JFAB CCOC(=O)C1(c2ccc(NC(=O)COc3ccc(S(=O)(=O)N(C)C)cc3C)cc2)CC1 222815371 WKTNAYCBPHKXKR-UHFFFAOYSA-N 460.552 2.858 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O 222935757 DPJGVVCMMMXPFC-IBGZPJMESA-N 496.427 2.769 0 40 JFAB Cc1ccccc1-c1noc(CNC(=O)[C@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)n1 223262469 XWYDMIWFCXFZTP-ZDUSSCGKSA-N 450.467 2.794 0 40 JFAB CC[C@@H](NS(=O)(=O)c1nnc(NC(=O)c2ccc(C)cc2)s1)c1ccc(S(C)(=O)=O)cc1 223536912 LEFCBIOJNSTZHT-QGZVFWFLSA-N 494.620 2.932 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 224807061 YKIURDWGLGLQQM-INIZCTEOSA-N 491.997 2.818 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 225194573 XQRZKGHIHCTTCI-INIZCTEOSA-N 451.976 2.578 0 40 JFAB O=C(NC[C@@H]1COc2ccccc2O1)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 225252363 YEAXUXXQFUGCSQ-HXOBKFHXSA-N 466.515 2.599 0 40 JFAB COc1ccccc1N1CCN(S(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)CC1 225548766 VGVLKHJUQKNNLT-UHFFFAOYSA-N 473.580 2.618 0 40 JFAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1)Cc1ccccc1Cl 225865072 HURHLGULBVWMRB-KRWDZBQOSA-N 479.986 2.649 0 40 JFAB O=C(NC1CCCCC1)[C@@H]1[C@H]2C=C[C@@]3(O2)[C@@H]1C(=O)N(Cc1cccnc1)[C@H]3C(=O)NC1CCCCC1 245230011 JXWVVJYVOKKCLC-USHMZBSOSA-N 492.620 2.630 0 40 JFAB COCC(=O)N1CCC(Cn2cc(C(=O)N3CC[C@@H](C(=O)O)[C@H]3c3ccccc3Cl)cn2)CC1 257326290 WWQLYXISGYVFPW-DENIHFKCSA-N 488.972 2.710 0 40 JFAB CCc1ccc(N(CCCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC)S(C)(=O)=O)cc1 260574196 QGKOGILWSIJNGG-LJQANCHMSA-N 459.612 2.959 0 40 JFAB CCc1cc(Br)ccc1NC(=O)COC(=O)[C@H](C)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408664734 QWGSBVXLHKUFSN-WTPVCQSKSA-N 477.355 2.913 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCC)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 408927631 QWKXWSBNUWFCHG-QCHPHUCNSA-N 492.553 2.926 0 40 JFAB Cc1cc(C)c2cc(CN(CCN3CCOCC3)C(=S)NCc3ccco3)c(=O)[nH]c2c1 874759 GMBDZGTYJUFEKO-UHFFFAOYSA-N 454.596 2.947 0 40 JFAB O=c1[nH]c(=O)n(Cc2ccco2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1ccncc1)N2 1266400 IUOQLOWFIYQGRZ-UHFFFAOYSA-N 459.306 2.765 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)o3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 1309938 STTWCMZYUSPJSH-JCAJYURWSA-N 466.515 2.625 0 40 JFAB C[C@H](Sc1nnc(-c2ccccc2)n1C)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 2645678 HQDDFRDGRTZCAZ-INIZCTEOSA-N 487.607 2.622 0 40 JFAB C[C@H](C(=O)OCC(=O)Nc1ncc(C(F)(F)F)cc1Cl)N1C(=O)c2ccccc2C1=O 3269994 RYNAHDGGUHQYET-SECBINFHSA-N 455.776 2.920 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3nn(C(C)C)c(=O)c4ccccc34)CC2)cc1C 3557451 CJFBUEUGCVDDPZ-UHFFFAOYSA-N 468.579 2.741 0 40 JFAB CO[C@H]1[C@H](CO)O[C@H](Oc2ccc(C(=C3CCCCC3)c3ccc(O)cc3)cc2)[C@H](O)[C@@H]1O 5430990 ISZALBKYPNOAOA-GNTRSOMUSA-N 456.535 2.991 0 40 JFAB CCOCCCNC(=O)[C@@H](c1ccc(OC)cc1)N(Cc1cccs1)C(=O)CNC(C)=O 8591193 NNQIHZKQXDYUIZ-JOCHJYFZSA-N 461.584 2.506 0 40 JFAB COc1cc(Cc2n[nH]c(=S)n2-c2ccccc2)c(S(=O)(=O)N2CCOCC2)cc1OC 8652511 SMFZGHATIMPADQ-UHFFFAOYSA-N 476.580 2.559 0 40 JFAB Cc1cc(NC(=O)CSc2nnc(NC(=O)[C@@H]3CC(=O)N(c4ccccc4C)C3)s2)no1 8830506 WZBPXRYULAVWGN-CYBMUJFWSA-N 472.552 2.865 0 40 JFAB COc1ccccc1NC(=O)CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(Cl)cc1 9382083 BWCZMEGTOSAGJA-UHFFFAOYSA-N 498.952 2.628 0 40 JFAB COc1ccc(NC(=O)CSc2nc3nccnc3c(=O)n2C[C@H]2CCCO2)cc1Cl 9405235 CIJKBQSMTIJEPQ-CYBMUJFWSA-N 461.931 2.758 0 40 JFAB Cc1ccc(-n2nc(C)c(NC(=O)CN3C(=O)N[C@@](C)(c4ccc5c(c4)OCCO5)C3=O)c2C)cc1 9460133 LVEFOSVGRJKXNG-SANMLTNESA-N 489.532 2.974 0 40 JFAB Cc1ccc(-n2nnnc2SCC(=O)NN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)cc1 9465732 VESXYKHXCBBFNP-UHFFFAOYSA-N 499.556 2.590 0 40 JFAB Cc1ccccc1-c1nc(SCC(=O)NC2CCCCC2)c2c(=O)n(C)c(=O)n(C)c2n1 9517489 HZVPHBBEBAPQRE-UHFFFAOYSA-N 453.568 2.544 0 40 JFAB CC(=O)Nc1cccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCCC3)c3ccccc23)c1 9519648 WBRWYCRRCOGDNH-UHFFFAOYSA-N 482.562 2.635 0 40 JFAB O=C(OCc1cc(Cl)cc2c1OCOC2)[C@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(Cl)cc1 9589294 OJXJCASVPIHBKX-SJLPKXTDSA-N 488.345 2.727 0 40 JFAB CC1CCC2(CC1)NC(=O)N(NC(=O)CSc1nnc(-c3ccc(Cl)cc3Cl)n1N)C2=O 9633302 IAVDLOHOZJGNAQ-UHFFFAOYSA-N 498.396 2.590 0 40 JFAB O=C(CCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)NCc1ccc(CN2CCCC2)cc1 9993340 SOLJEDCUTMYYFY-UHFFFAOYSA-N 456.550 2.954 0 40 JFAB COc1ccc(S(=O)(=O)N(CC(=O)NCCN(C)C)c2ccc(C)cc2)cc1Br 10111582 VRMXEKCFHYLSBP-UHFFFAOYSA-N 484.416 2.639 0 40 JFAB Cc1c(CC(=O)NCC(=O)N[C@@H](C(=O)O)C(C)C)c(=O)oc2cc3oc4c(c3cc12)CCCC4 11865663 NFGHXOWWHHVZAX-HSZRJFAPSA-N 468.506 2.611 0 40 JFAB biogenic COc1ccc(C(=O)N2CC[C@@H](CC(=O)O)[C@@H](CCN3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)C2)cc1 12480862 OBWQZBHZTXULDO-XXTHSBEZSA-N 493.604 2.919 0 40 JFAB biogenic,in-vitro CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CSc1nnc(CN2CCCC2=O)o1 12790613 AEHPZFJSXJYSGT-UHFFFAOYSA-N 462.557 2.834 0 40 JFAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2ccc(S(C)(=O)=O)cc2)C1=O 12975486 SBTZPQQBPGJKKY-QHCPKHFHSA-N 451.504 2.649 0 40 JFAB CCC(C)(C)n1nnnc1[C@@H](C(C)C)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 13498790 LSNWWZRXRQLVTE-OAQYLSRUSA-N 470.574 2.623 0 40 JFAB O=C1NCCN(C(=O)c2ccc(Cl)cc2Cl)[C@@H]1CC(=O)N1CCN(c2ccccc2)CC1 14607229 FIJIKXHHHQDVDM-HXUWFJFHSA-N 475.376 2.673 0 40 JFAB Cc1ccc(Cn2nnc3c(=O)[nH]c([C@H]4CCCN(S(=O)(=O)c5ccccc5F)C4)nc32)cc1 15907294 YIWGHWJYNQXFSW-KRWDZBQOSA-N 482.541 2.579 0 40 JFAB COCCN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C(=O)OCc1cc(=O)oc2cc(C)ccc12 19420084 GTVWYEBWPWXJFV-AREMUKBSSA-N 476.485 2.770 0 40 JFAB Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCN(C)CC3)cc2c1 19568185 QQFWYYRMZFLVHZ-HSZRJFAPSA-N 461.545 2.656 0 40 JFAB COCCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2C)CC1 19867698 YQUAXLXTBWUWQA-UHFFFAOYSA-N 473.595 2.552 0 40 JFAB COc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2ccc(C(=O)O)cc2)c2ccccc2)cc1 19955864 UIFMLCQSWSMZGU-BUVRLJJBSA-N 467.503 2.739 0 40 JFAB CCOC(=O)[C@@H]1C(=O)N(CCOC)c2nc3ccccc3n2[C@H]1c1ccc(OC)cc1OC 20802470 SUCCVHHQJNYQIB-SFTDATJTSA-N 453.495 2.815 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)O[C@H](C)C(=O)NC3CCCCC3)c2c1 22506233 FTCHVVINWWKJNW-OAHLLOKOSA-N 477.583 2.553 0 40 JFAB CCCN(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)Cc1nnc(-c2ccco2)o1 23882335 BNRMSUDSNFKDJZ-UHFFFAOYSA-N 467.526 2.615 0 40 JFAB C[C@@]1(CSc2ccccc2C(=O)O[C@H](C(=O)N2CCCC2)c2ccccc2)NC(=O)NC1=O 28063807 BNSMEILAZYNSAH-CYFREDJKSA-N 467.547 2.897 0 40 JFAB COc1ccc(CCNC(=O)CC[C@H]2N=C(O)N(CCc3c[nH]c4ccccc34)C2=O)cc1OC 36569371 GBYMRFHYGIVGKN-OAQYLSRUSA-N 478.549 2.992 0 40 JFAB biogenic O=C(CCc1nc2ccccc2c(=O)[nH]1)OCC(=O)N1N=C(c2ccco2)C[C@@H]1c1ccco1 40161867 HXIXPXAZOVMGHL-GOSISDBHSA-N 460.446 2.963 0 40 JFAB CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)c1ccccc1Cl 44885499 HUIHBAJSKBVACK-UHFFFAOYSA-N 494.982 2.941 0 40 JFAB COCCOc1c(Cl)cccc1NC(=O)C1CCN(S(=O)(=O)c2cccnc2)CC1 58006122 SHRBXXCRCAKVBV-UHFFFAOYSA-N 453.948 2.800 0 40 JFAB Cc1cc(C)n(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c(=O)c1S(=O)(=O)c1ccccc1 67255252 FAARTCKJYMLILC-UHFFFAOYSA-N 483.565 2.786 0 40 JFAB COc1cc(NC(=O)[C@H]2[C@@H]3C(=O)N(c4ccc(NC(C)=O)cc4)C[C@@]34C=C[C@H]2O4)cc(OC)c1 100786890 IAGRGOOFTYDHQB-XAISMOLKSA-N 463.490 2.587 0 40 JFAB COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(Br)c1OCC(=O)O 113832224 PEKQKYKDHHCHRK-NVNXTCNLSA-N 461.293 2.691 0 40 JFAB CCCC[Sn](CCCC)(OC(=O)/C=C/C(=O)OC)OC(=O)/C=C/C(=O)OC 203098912 WNDWDJLPMLWBHW-PUTDEVHMSA-L 491.125 2.574 0 40 JFAB CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 222613738 CQZORRUEDRDNDP-SIKLNZKXSA-N 499.633 2.986 0 40 JFAB COC(=O)c1cn(C(=O)[C@H](C)N(c2ccc(OC)c(OC)c2)S(C)(=O)=O)c2ccccc12 222631814 FJVHSABRMQEAMW-AWEZNQCLSA-N 460.508 2.940 0 40 JFAB CC(C)Sc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCN(C)CC3)c2)s1 223346922 VUWPYJRDSNKABW-UHFFFAOYSA-N 476.049 2.880 0 40 JFAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCCO)c(C)n1CCCN1CCOCC1 223612256 GPJQSKLHOMSIFE-DHIUTWEWSA-N 457.644 2.577 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 224567812 NPKMTGPAIOBDHZ-QFIPXVFZSA-N 489.638 2.967 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccccc3C(=O)NC[C@@H]3CCCO3)C2)cc1 225523105 QLCPMPLHNUDHIX-UXHICEINSA-N 485.606 2.943 0 40 JFAB Cc1cc(Oc2ccc(C(N)=O)cc2)nc([C@@H]2CCCCN2CC(=O)Nc2cc(C)n(C)n2)n1 257235106 GWLKHJCPZPFLLS-IBGZPJMESA-N 463.542 2.884 0 40 JFAB CC(C)Oc1ccc(CN2CCC3(CC2)Cn2c(nn(-c4ccc(F)cc4)c(=O)c2=O)N3C)cc1 306143494 YDSCPFNACRLLNR-UHFFFAOYSA-N 479.556 2.805 0 40 JFAB C[C@@H](NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2Cl)C1)c1ccccc1 408651805 FEJGEWMCBSJAFI-UKRRQHHQSA-N 478.332 2.907 0 40 JFAB COC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)cc2)cc1 408667952 UGTIDQXETSIWAR-FHQLIMNDSA-N 474.469 2.580 0 40 JFAB CCOc1ccccc1NC(=O)COC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408669987 WTFMDEWAZYJLGE-AYLDZQEPSA-N 488.540 2.985 0 40 JFAB Cc1cc(F)cc(CN2[C@@H]3CN(C(=O)Nc4ccc(F)cc4F)C[C@@H]3OCCS2(=O)=O)c1 1534645825 IWGVHZBDYZPFHA-UXHICEINSA-N 469.485 2.859 0 40 JFAB CCOC(=O)Cn1nnnc1CN(Cc1ccccc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 926859 YDIPVERKUBVUNG-UHFFFAOYSA-N 460.538 2.897 0 40 JFAB Cc1cc(C)cc(C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnc(C)s4)CS[C@@H]23)c1 2803210 YOGXJTZNMIFKFH-KDOFPFPSSA-N 476.605 2.608 0 40 JFAB CCOC(=O)CN(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCC1)c1ccccc1OCC 4388965 DNKPWGWSAXYBOD-DEOSSOPVSA-N 499.564 2.600 0 40 JFAB O=C1C(/C=C\c2ccc(Cl)cc2)=NN[C@H]2N1N=C1NC(=O)C3(NN12)c1ccccc1-c1ccccc13 5955032 QQWWLDJIZOKBBU-QSRJBLIVSA-N 495.930 2.570 0 40 JFAB CCCC[C@@H](C(=O)NC(C)(C)C)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(OC)cc1 6481307 SBVRQFZCOCVWEL-HNNXBMFYSA-N 461.588 2.953 0 40 JFAB CCC[C@H](C(=O)NC(C)(C)C)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(OC)c(OC)c1 6501294 ASKVFINENBGVCB-CYBMUJFWSA-N 477.587 2.572 0 40 JFAB CC(=O)NC1=NN(C(C)=O)[C@@]2(S1)C(=O)N(CCOc1cccc(C)c1)c1ccc(C)cc12 8843728 XDYYXHQSVHVJDL-QHCPKHFHSA-N 452.536 2.884 0 40 JFAB COc1cc2c(cc1/C=C/C(=O)N1CCN(S(=O)(=O)c3ccc(C(C)=O)cc3)CC1)O[C@@H](C)C2 9223413 ZJUJEDWNANWKHL-NADMHLTPSA-N 484.574 2.768 0 40 JFAB C[C@@H](NC(=O)c1ccccc1F)c1nnc(SCC(=O)N2CCOCC2)n1-c1ccccc1 9264893 VYJOLDKTRZCLJJ-MRXNPFEDSA-N 469.542 2.848 0 40 JFAB CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)CC)[C@H](c3ccc(OC)cc3)C2)cc1 9380819 VPYGZFCTQFMKKQ-FQEVSTJZSA-N 451.570 2.958 0 40 JFAB NS(=O)(=O)c1cccc(NC(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)c1 9402794 NFEHGZHZDRORHC-UHFFFAOYSA-N 469.548 2.965 0 40 JFAB Cc1ccc(NC(=O)COC(=O)c2csc3c2CC[C@@H](C)C3)cc1S(=O)(=O)N1CCOCC1 9493764 GPLYWMFUUZUANI-OAHLLOKOSA-N 492.619 2.998 0 40 JFAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)COc1ccc2ccccc2c1 10592412 BZEVBOZHAFCWRS-UHFFFAOYSA-N 472.519 2.659 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3cccc(Cl)c3)CC2)c(C)c1 10648348 TUCQCWYDFICGTQ-UHFFFAOYSA-N 450.944 2.647 0 40 JFAB NC(=O)[C@@H]1CN(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2F)c2ccccc2O1 11454391 IJIMLUQFDMIAFP-NRFANRHFSA-N 490.516 2.896 0 40 JFAB O=C(CSc1nc(Cc2cccs2)n[nH]1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 11600304 MRJOVWRLNPUBHJ-UHFFFAOYSA-N 463.610 2.972 0 40 JFAB Cn1c(=O)c2c(SCC(=O)Nc3ccc(Cl)cc3)nc(-c3ccco3)nc2n(C)c1=O 11758263 REXIZXPWZQNFTD-UHFFFAOYSA-N 457.899 2.671 0 40 JFAB COC(=O)c1ccc2c(=O)n(CC(=O)N3CCN(c4cc(C)ccc4C)CC3)c(=S)[nH]c2c1 12415795 PJQCEGBJGIWTQB-UHFFFAOYSA-N 466.563 2.811 0 40 JFAB C[C@@H](NC(=O)CSc1nnc(C[C@@H]2CCS(=O)(=O)C2)n1C)c1cccc2ccccc12 12853979 MFUGLDANDOGGHS-CVEARBPZSA-N 458.609 2.915 0 40 JFAB CS(=O)(=O)N1CCc2cc(C(=O)Cn3nnc(-c4cccc(C(F)(F)F)c4)n3)ccc21 13112450 URLKKCUFTRSWBZ-UHFFFAOYSA-N 451.430 2.564 0 40 JFAB CCOC(=O)C1=C(CN2C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C2=O)NC(=O)N[C@H]1c1cccs1 13147939 UNQWNASIDYVKPX-JXFKEZNVSA-N 493.545 2.564 0 40 JFAB O=C(CN(C(=O)CCC(=O)Nc1ccccn1)c1ccc2c(c1)OCO2)NCCc1ccccc1 13501265 NUDPGYCIIUDTCH-UHFFFAOYSA-N 474.517 2.921 0 40 JFAB COc1ccc(C)cc1S(=O)(=O)N1CCN(C(=O)c2ncoc2-c2ccccc2F)CC1 13565422 GWUMWOGAEGSSRB-UHFFFAOYSA-N 459.499 2.944 0 40 JFAB CC(C)[C@H](NC(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)C(=O)NCc1ccco1 13686971 ABVVFCJPYSUIBA-NRFANRHFSA-N 451.527 2.569 0 40 JFAB CCOc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1ccc(OC)c(Cl)c1 13733967 VHOKLNQAMJYROZ-UHFFFAOYSA-N 474.944 2.615 0 40 JFAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)[C@H]1CC(=O)N(Cc2ccccc2Cl)C1 14068611 XATSGUVMWQEMBC-RBUKOAKNSA-N 493.029 2.520 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 14594995 XQYAHBRPFNZGPN-UHFFFAOYSA-N 480.514 2.669 0 40 JFAB COc1ccc(NC(=O)CSc2ncc(CO)n2CC(=O)NCc2ccc(C)cc2)cc1 17041438 KQELWNASAQKOGS-UHFFFAOYSA-N 454.552 2.740 0 40 JFAB Cc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)N2CCCc3ccccc32)c1 17135561 RGZDYNDHRPNGLP-UHFFFAOYSA-N 488.573 2.615 0 40 JFAB COc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)cc1OC 20023149 ZXKWDWZOFFZPJC-OAHLLOKOSA-N 498.985 2.634 0 40 JFAB CCC[C@]1(C(=O)OCC)N[C@@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21 20150731 SXLYGBGVPSJFHR-YGWSKSRPSA-N 480.517 2.716 0 40 JFAB COc1cc(OC)c([C@@H]2OCCn3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c32)cc1OC 21175970 PGYWQFJPRNUASG-DEOSSOPVSA-N 477.517 2.851 0 40 JFAB COc1ccc(C)c(S(=O)(=O)N2CCC[C@@H]2C(=O)N2CCN(c3ccccc3F)CC2)c1 22230071 IIRMIABKRCSHSO-OAQYLSRUSA-N 461.559 2.645 0 40 JFAB Cc1ccc(NC(=O)Cc2c(C)nc3nc(N)nn3c2C)cc1S(=O)(=O)Nc1ccccc1F 22744087 HNQJOERXYYPZMZ-UHFFFAOYSA-N 483.529 2.753 0 40 JFAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)NCCCN3CCN(C)CC3)ccc2C)c1 22822149 JBYWCXRAJCNEOQ-UHFFFAOYSA-N 458.628 2.780 0 40 JFAB O=C(CSc1nnc(C2CCCCC2)o1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 22889776 UYDODOUFLWFKRF-LJQANCHMSA-N 472.567 2.720 0 40 JFAB CCOc1cc2c(cc1CNC(=O)[C@H]1CC(=O)N(c3ccc4c(c3)OCCO4)C1)O[C@H](C)C2 24318190 KSZYINDOIJKZIM-QAPCUYQASA-N 452.507 2.849 0 40 JFAB COc1c(Br)cc(Cl)cc1S(=O)(=O)N1C[C@@H](C(N)=O)Oc2ccccc21 24370647 HNWFFWSRKBASAJ-ZDUSSCGKSA-N 461.721 2.553 0 40 JFAB COCCn1cnc2c1c(=O)n(C[C@H](O)COc1ccc(-c3ccccc3)cc1)c(=O)n2CC(C)C 25058768 ZKULGKHKAPHHJP-QFIPXVFZSA-N 492.576 2.769 0 40 JFAB O=C(NC[C@@H]1COc2ccccc2O1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 32675386 YTAJETBGRGYWDY-HXUWFJFHSA-N 456.564 2.532 0 40 JFAB CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)N3CCN(c4ccccc4F)CC3)c2)CC1 35355196 WGWMOQVMIZLSEZ-UHFFFAOYSA-N 495.020 2.768 0 40 JFAB O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1 39978562 DMZMGWYKYHKAMH-QPRVAFDKSA-N 466.625 2.697 0 40 JFAB C[C@]12CCC(=O)N1c1ccccc1C(=O)N2CCCC(=O)NCc1ccc(CN2CCOCC2)cc1 40073801 ANBVBPRNEYAWBU-MUUNZHRXSA-N 490.604 2.914 0 40 JFAB Cn1c(C(=O)O)c([C@@H](C(=O)O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccccc21 40266775 KVMZGGQBTFKCTP-QFIPXVFZSA-N 451.479 2.549 0 40 JFAB CCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(Nc4ccc(OC)cc4)[nH]c(=O)c32)cc1 40399849 ZTGRSDCUWSNTAJ-QGZVFWFLSA-N 477.477 2.763 0 40 JFAB COCC(=O)N1CCN(c2oc(-c3ccccc3)nc2S(=O)(=O)c2ccc(C)cc2)CC1 40488378 ODFZBROWUARGRR-UHFFFAOYSA-N 455.536 2.778 0 40 JFAB COc1cc(NS(=O)(=O)Cc2ccccc2Cl)ccc1OCC(=O)N1CCOCC1 41107882 YKPQWCXSAMJHNE-UHFFFAOYSA-N 454.932 2.528 0 40 JFAB O=C1CN(CCc2ccccc2F)[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1 55408694 ZOXROMNIUXQQPR-RBUKOAKNSA-N 467.360 2.645 0 40 JFAB COc1ccc(CNC(=O)Cn2c(=O)n(-c3ccc(F)cc3C)c(=O)c3sccc32)cc1 57493533 ZZPKYMRVDBQQBQ-UHFFFAOYSA-N 453.495 2.986 0 40 JFAB O=C(NCCNC(=O)N1CCC(C(=O)Nc2cc(Cl)ccc2O)CC1)c1ccccc1F 58167153 SQRJWWQSUKWKTE-UHFFFAOYSA-N 462.909 2.975 0 40 JFAB CCOC(=O)c1ccc(S(=O)(=O)N2CCC3(CC2)N=C(c2cccc(Cl)c2)C(=O)N3)cc1 64965712 ICLLFRJOXMJNNN-UHFFFAOYSA-N 475.954 2.617 0 40 JFAB COc1cc(NC(=O)Cn2c(-c3cccc(F)c3)nc(C)c(CCO)c2=O)cc(OC)c1OC 67316853 KUJIKIDDEPLHPL-UHFFFAOYSA-N 471.485 2.557 0 40 JFAB COc1cc2c3cnn(CN4CCN(CCOc5ccccc5)CC4)c(=O)c3n(C)c2cc1OC 79475569 RQKXQVZQGQPACF-UHFFFAOYSA-N 477.565 2.560 0 40 JFAB Cc1cc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(CN([C@H](C(=O)NC5CCCC5)c5ccccc5)C(=O)[C@H]24)O3)no1 100436331 GEFYBGVGMMHBKD-CKLJCNGCSA-N 476.533 2.504 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)N2C[C@@H]3C[C@@H](C2)Cn2c3cccc2=O)cc1)c1cccs1 100820013 MERGUUGJTXYXHE-HOTGVXAUSA-N 455.561 2.970 0 40 JFAB COc1cccc(-c2noc(CNC(=O)C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)n2)c1 225493022 HYQBPZGQDGWWII-UHFFFAOYSA-N 474.514 2.601 0 40 JFAB CC(C)(NC(=O)Cc1ccccc1F)C(=O)N1CCOC[C@H](Cc2nccn3cccc23)C1 257278339 OBVZQIFMFUKFPP-GOSISDBHSA-N 452.530 2.628 0 40 JFAB COC(=O)c1cccc(NC(=O)CSc2nnc([C@H](C)NC(=O)Cc3ccc(OC)cc3)n2C)c1 408596178 PSVTZDCJJUFPGM-HNNXBMFYSA-N 497.577 2.761 0 40 JFAB COCCCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(C)cc3C)cc2)C1 408615341 PEGUSHRPYGDLKV-LJQANCHMSA-N 453.539 2.827 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(=O)O)cc3)c(=O)n2[C@H]1c1cccc(OC)c1 408833187 ZSHCNZSEIZTNRA-JCAJYURWSA-N 478.526 2.505 0 40 JFAB COc1ccccc1NS(=O)(=O)c1ccc(C(=O)N2CCN(Cc3cscn3)CC2)cc1 507904506 JTJYMZJSHXFFSF-UHFFFAOYSA-N 472.592 2.911 0 40 JFAB CCOc1cccc2c1OCCCCCNC(=O)CN(C(=O)CCn1nnc3ccccc31)C2 643575445 FHRNOKMADPDIOJ-UHFFFAOYSA-N 465.554 2.928 0 40 JFAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)NC2COC2)C12CCN(Cc1nccs1)CC2 1549167513 PQPLMVUFRXVFJP-NRFANRHFSA-N 454.596 2.641 0 40 JFAB NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(CS(=O)(=O)Cc3ccccc3Cl)o2)cc1 1775966532 JRJAZDFRFVXCBY-UHFFFAOYSA-N 496.994 2.668 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3O)c(=O)n2[C@H]1c1ccc(OCC)cc1 669411 QFEFXDYPYGUGDC-PZHBDVNGSA-N 494.569 2.911 0 40 JFAB CC(C)CCNC(=O)[C@H](c1ccco1)N(Cc1ccco1)C(=O)c1snc(C(N)=O)c1N 6134587 CIXUPYFRYSFDMH-KRWDZBQOSA-N 459.528 2.556 0 40 JFAB O=C([C@@H]1CN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)c2ccccc2O1)N1CCCCC1 8756644 UOEOADXFRVBUMZ-QFIPXVFZSA-N 469.563 2.782 0 40 JFAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)CNC(=O)c1cccc(C)c1 8826341 BKRKUAAQKOTKES-UHFFFAOYSA-N 499.564 2.541 0 40 JFAB COc1ccc([C@H]2CC(=O)N(CC(=O)NCc3ccco3)c3ccccc3S2(=O)=O)cc1OC 9416716 GIXDXIZUDWVCIE-JOCHJYFZSA-N 484.530 2.865 0 40 JFAB COC(=O)c1c(NC(=O)COC(=O)CNC(=O)C2CCCCC2)sc2c1CCCCC2 9491168 BXDDIKLPSRXISX-UHFFFAOYSA-N 450.557 2.982 0 40 JFAB CCN(Cc1ccc(OC)c(OC)c1)C(=O)CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O 9580019 OKUHXRNNJFGFOK-RUZDIDTESA-N 451.523 2.836 0 40 JFAB NS(=O)(=O)c1cccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(F)c3F)cc2)c1 9637993 CGTTZJODMLAAFO-UHFFFAOYSA-N 485.465 2.804 0 40 JFAB C[C@H](Sc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)C(=O)N(C)[C@H]1CCS(=O)(=O)C1 9643504 JWTOOVFHLFRKDH-ZFWWWQNUSA-N 459.597 2.887 0 40 JFAB CCCCCCn1c(N2CCN(Cc3cc(C)ccc3C)CC2)nc2c1c(=O)[nH]c(=O)n2C 9714084 VYHKNOOWXNVEHC-UHFFFAOYSA-N 452.603 2.943 0 40 JFAB O=C(c1cccc(S(=O)(=O)N2CCCCCC2)c1)N1CCN(C(=O)c2cccs2)CC1 9743776 ZOEQUQIHPCELFY-UHFFFAOYSA-N 461.609 2.911 0 40 JFAB O=C(CCc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12)N1CCN(c2ccccn2)CC1 9831253 XGTFKASMDAMLJX-UHFFFAOYSA-N 493.571 2.769 0 40 JFAB O=C(Nc1ccccc1)C1CCN(C(=O)c2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)CC1 9835065 ZBPNGGKZEMCGGO-NRFANRHFSA-N 471.579 2.635 0 40 JFAB CC(C)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NCc1ccccc1S(=O)(=O)N(C)C 9899142 ZEUACARGKYCVPK-VBSWXYJSSA-N 475.655 2.910 0 40 JFAB CCN(C(=O)Cn1nc(-c2cc(C)ccc2C)c2ccccc2c1=O)[C@@H]1CCS(=O)(=O)C1 9951656 QAJKGJFWWCEIIF-GOSISDBHSA-N 453.564 2.716 0 40 JFAB CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)CN1CCC(NS(C)(=O)=O)CC1 10216056 IUQFBUVRJMXTHW-UHFFFAOYSA-N 495.623 2.553 0 40 JFAB Cc1sc2ncn(CC(=O)N(C3CC3)[C@@H]3CCS(=O)(=O)C3)c(=O)c2c1-c1ccccc1 12576953 UFTIRBRHUXADEH-QGZVFWFLSA-N 457.577 2.612 0 40 JFAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(C(=O)c3ccco3)CC2)Cc2ccco2)cc1C 13075246 YXOSEGMOLDYKNA-UHFFFAOYSA-N 485.562 2.665 0 40 JFAB CC(=O)N[C@H](Cc1ccccc1)C(=O)NC1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 13565578 IBMVOUCTWWFJQU-OAQYLSRUSA-N 497.539 2.722 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)cc1 14237994 LKOXLUPJFHJQSZ-OAQYLSRUSA-N 487.578 2.838 0 40 JFAB CNc1nn(CC(=O)Nc2ccc3c(c2)OCCO3)c(N)c1-c1nc(-c2ccc(C)cc2)no1 17051910 DOFAWZCQJYZZBO-UHFFFAOYSA-N 461.482 2.942 0 40 JFAB CCn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)N1C[C@@H](C)C[C@@H](C)C1 19925883 XANSGWQJCVOUGC-CALCHBBNSA-N 465.645 2.861 0 40 JFAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCCN3CCOCC3)ccc2Cl)cc1 19943370 AWUJTCCUHOJFHP-UHFFFAOYSA-N 451.976 2.901 0 40 JFAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)O[C@@H](C)C(=O)NCc3ccccc3)c12 21441467 PUQYXOFTGATIEH-QFBILLFUSA-N 496.589 2.838 0 40 JFAB COc1ccc2cc(CN(C)C(=O)CN3CCCN(CC(=O)NC(C)(C)C)CC3)ccc2c1 22932167 SQTSSLYLRLAFGF-UHFFFAOYSA-N 454.615 2.729 0 40 JFAB O=C(c1ccccc1SC[C@H]1CCCO1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 23717915 KKTWOSYYUIMBBD-GOSISDBHSA-N 470.620 2.985 0 40 JFAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CN1c3cccc4cccc(c34)S1(=O)=O)n2CC 32764942 CWXWFJVRHKMVRK-UHFFFAOYSA-N 453.524 2.568 0 40 JFAB COC(=O)C1=C(C)N=c2s/c(=C3/C(=O)Nc4ccccc43)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 38204765 VYVZLZDCRIPESO-JBCNATCCSA-N 473.554 2.854 0 40 JFAB CCOc1ccc2nc(Nc3nc(-c4cnc(N5CCOCC5)nc4C)cc(=O)[nH]3)nc(C)c2c1 39383619 LIVYSCCHIYXWIK-UHFFFAOYSA-N 474.525 2.766 0 40 JFAB CC(=O)Nc1ccc2c(COC(=O)c3cccc(N4CCCS4(=O)=O)c3)cc(=O)oc2c1 57854322 MZWXYCVFLQUKNS-UHFFFAOYSA-N 456.476 2.648 0 40 JFAB COc1ccc(CCNC(=O)Cn2c(=O)n(Cc3ccccc3F)c(=O)c3sccc32)cc1OC 67694835 PYBFWRJESOTVEN-UHFFFAOYSA-N 497.548 2.788 0 40 JFAB NC1=Nc2nc3cc4c(cc3n2[C@H](c2cc3ccccc3nc2N2CCOCC2)N1)OCCCO4 96154229 ZAGWLDGUGFARFL-HSZRJFAPSA-N 471.521 2.679 0 40 JFAB O=C(CCN1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O)Nc1ccc(I)cc1 102086175 LPFXUOHNIOBGIC-CNGUFQHNSA-N 462.287 2.673 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 222577623 AIMOSRBONDJTQQ-KRWDZBQOSA-N 466.003 2.904 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O 222979062 OFIZGSPYUIWCQA-GOSISDBHSA-N 493.601 2.934 0 40 JFAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 224261272 PHOUSHNQJCVOGV-MRXNPFEDSA-N 491.997 2.674 0 40 JFAB O=C(NCc1cccc(CN2CCOCC2)c1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 224743005 DQDJFPIVPYQYIL-QFIPXVFZSA-N 478.014 2.642 0 40 JFAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(N2CCOCC2)cc1)c1ccc(F)c(F)c1 225013256 JELGIGCVDAOSCO-UHFFFAOYSA-N 453.511 2.986 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 225388813 CGGUTYKIOMQNMR-CQSZACIVSA-N 472.394 2.923 0 40 JFAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 225685094 IELOKRCJXXKTCN-QGZVFWFLSA-N 481.565 2.920 0 40 JFAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC(N)=O)cc2)C2CCCCC2)cc1OC 226013414 BWISIXKZHGGRDM-UHFFFAOYSA-N 489.594 2.694 0 40 JFAB CCN(CC(=O)N(C)Cc1cc(OC)c(OC)c(OC)c1)S(=O)(=O)c1ccc(OC)c(C)c1 226070189 ODILBNWEAQLTRE-UHFFFAOYSA-N 480.583 2.699 0 40 JFAB COc1ccccc1[C@@H]1CN(C(=O)C(C)(C)NC(=O)Cc2ccc(F)cc2)CCN1C(C)=O 257205863 BAWVTTUUAWFWEX-NRFANRHFSA-N 455.530 2.704 0 40 JFAB COC(=O)c1ccc(NC(=O)COC(=O)CCS(=O)(=O)c2ccc3ccccc3c2)cc1 408644993 JJNBWVFTVNMWLQ-UHFFFAOYSA-N 455.488 2.972 0 40 JFAB CCc1cccc(CC)c1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2cccc(C)c2)C1 408656653 NTKWSHKPZFBNKO-HXUWFJFHSA-N 451.523 2.795 0 40 JFAB COc1ccc(OC)c(N2C[C@@H](C(=O)OCC(=O)Nc3cc(Cl)ccc3OC)CC2=O)c1 408667425 TZDKYLKEVQWBRF-ZDUSSCGKSA-N 462.886 2.901 0 40 JFAB CN1CCOCCCCC2(CCN(C(=O)Cn3ccnc3)CC2)COc2ccccc2C1=O 643580021 OGOAJELFTDSBFV-UHFFFAOYSA-N 454.571 2.843 0 40 JFAB COc1ccc(CN(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC(C)(C)C)c2ccco2)cc1 4355780 YFICKPRRHYSSLF-SFHVURJKSA-N 485.566 2.724 0 40 JFAB COc1ccccc1NC(=O)COc1ccc(C(=O)Nc2ccc(-n3cnnn3)cc2)cc1OC 8708031 HNCUGNQZRKALOE-UHFFFAOYSA-N 474.477 2.949 0 40 JFAB CC(C)[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)N[C@H](C)C(=O)O 8791379 KIARNTANADSBPW-MJGOQNOKSA-N 475.586 2.685 0 40 JFAB biogenic O=C(c1ccc(Cl)cc1)N1CCC[C@H](C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)C1 8882873 PVPCEKWJJRTWPY-NRFANRHFSA-N 490.025 2.866 0 40 JFAB CCOc1ccccc1OCCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1 9126212 SJPJPRYMVWWLRE-UHFFFAOYSA-N 454.495 2.666 0 40 JFAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N2CCOCC2)cc1)N1CCCC1 9474238 GKPDIXPQEQNIJH-UHFFFAOYSA-N 478.574 2.573 0 40 JFAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nn2c(=O)c(C(C)(C)C)nnc2s1 9585734 XIGWAPONMZLEFU-NSHDSACASA-N 458.569 2.700 0 40 JFAB Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)[C@@H](C)NS(=O)(=O)c1ccc2c(c1)OCCCO2 9595175 FMMYSWLJXZBPID-GOSISDBHSA-N 498.605 2.976 0 40 JFAB COc1cc(C)c(CN2CCN(c3ccc(S(=O)(=O)N4CCCCC4)cn3)CC2)cc1OC 9613767 GIXLDZMLRBVCQD-UHFFFAOYSA-N 474.627 2.904 0 40 JFAB Cc1cc(NC(=O)CSc2nnc(-c3cccc(S(=O)(=O)N4CCCCC4)c3)o2)no1 9641802 GGFDVSZFWNRJEQ-UHFFFAOYSA-N 463.541 2.938 0 40 JFAB CN1CCN(c2ccc(NC(=O)c3cccc(S(=O)(=O)NCc4ccco4)c3)cc2)CC1 9717100 HWDNXKUDGRCXOI-UHFFFAOYSA-N 454.552 2.762 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)Nc2ccccc2C)cc1 9745741 BOUQSJYKIBOZFS-SFHVURJKSA-N 459.568 2.692 0 40 JFAB Cn1c(Cc2cccs2)nnc1SCC(=O)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 9952251 YPUODNIVTQHFBE-MRXNPFEDSA-N 462.622 2.780 0 40 JFAB CCCc1cc(=O)[nH]c(SCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)n1 9963892 RJYPPAAVNFKTQC-UHFFFAOYSA-N 464.613 2.936 0 40 JFAB COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1ccc(C(C)(C)C)cc1 11858336 PEAPNIGWHFINJK-UHFFFAOYSA-N 452.554 2.860 0 40 JFAB O=C1C[C@H](c2ccc(S(=O)(=O)Nc3ccccc3C(=O)NCCOc3ccccc3)cc2)CN1 12376794 JEWUUWVGXVKMEU-IBGZPJMESA-N 479.558 2.900 0 40 JFAB COc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)C(C)C)c1 12538173 AFQYBBDTJJAAHH-QFIPXVFZSA-N 489.594 2.881 0 40 JFAB O=S(=O)(c1cccc(CSc2nnc([C@@H]3COc4ccccc4O3)o2)c1)N1CCOCC1 12779098 GPYBYCJNLUCBGP-IBGZPJMESA-N 475.548 2.895 0 40 JFAB CCc1nn(CN2CCN(S(=O)(=O)c3ccc(Br)cc3Cl)CC2)c(=S)[nH]1 12924546 UCLFCBMCWUISBX-UHFFFAOYSA-N 480.841 2.883 0 40 JFAB C[C@@H](OC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)C(=O)N1CCN(Cc2ccccc2)CC1 12973845 LXAJLACFWJZWFT-OAQYLSRUSA-N 499.633 2.751 0 40 JFAB COCCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC1CCCC1)c1ccccc1F 13030035 BZZOYGJSDOFILP-HSZRJFAPSA-N 453.518 2.846 0 40 JFAB COc1ccccc1NC(=O)N1CCC(NC(=O)[C@H](Cc2ccc(OC)c(OC)c2)NC(C)=O)CC1 13085436 VFIURRXVZPVJLG-NRFANRHFSA-N 498.580 2.572 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCC(=O)N[C@H]3CCCc4ccccc43)CC2)cc1 13592571 GCWMBLXFOZDOPT-DEOSSOPVSA-N 499.633 2.796 0 40 JFAB Cc1cccc(C(=O)NCCC(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c1 15931946 NCOIKIGLHOIVQM-UHFFFAOYSA-N 483.512 2.667 0 40 JFAB O=C(CCc1ccc2ccccc2n1)OCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 16129695 WMZJOMCBEMAIHD-UHFFFAOYSA-N 470.547 2.811 0 40 JFAB CCn1c(SCC(=O)NCC(=O)Nc2ccccc2Br)nnc1-c1ccncc1 18956908 PHNUFERVJLEWOX-UHFFFAOYSA-N 475.372 2.970 0 40 JFAB Cc1ccc(S(=O)(=O)N2C[C@@H](O)C[C@@H]2C(=O)OCC(=O)C23CC4CC(CC(C4)C2)C3)cc1C 20822438 WLAUQGQMNQRYTD-WOJBRSRUSA-N 475.607 2.756 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)OCC(=O)c1ccccc1)n2C 21159467 OIWIKNFLBFFWCQ-UHFFFAOYSA-N 457.552 2.963 0 40 JFAB C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)O[C@H](C)c3nc4ccccc4c(=O)[nH]3)cc2)C[C@@H](C)O1 21284557 NHWORAJULMQYDT-BZUAXINKSA-N 471.535 2.639 0 40 JFAB COC[C@H](C)NC(=O)c1cc(OC)c(OC)cc1N(Cc1ccccc1F)S(C)(=O)=O 22254710 NSFSSIPQRCQEFQ-AWEZNQCLSA-N 454.520 2.574 0 40 JFAB CCOC(=O)Cc1csc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccccc2F)n1 22699906 BZCGDZDDUDGZMH-SFHVURJKSA-N 491.566 2.916 0 40 JFAB CCCCN(C(=O)COC(=O)c1ccccc1SCc1nc(C)no1)[C@H]1CCS(=O)(=O)C1 22765404 SGZAAPNWQIPDLO-INIZCTEOSA-N 481.596 2.643 0 40 JFAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCCN3CCN(C)CC3)ccc2Cl)cc1 22822156 JVHMRZXMEUCIFJ-UHFFFAOYSA-N 465.019 2.817 0 40 JFAB O=C(C1=NN(c2ccccc2)C(=O)CC1)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@H]1CCCO1 24041762 CPMAPLODVWVFEF-GOSISDBHSA-N 459.506 2.614 0 40 JFAB Cc1cccc2c(=O)n(CCCC(=O)N(Cc3nc4ccccc4c(=O)[nH]3)C[C@@H]3CCCO3)cnc12 27293114 FXTNMBKIKDRWCO-IBGZPJMESA-N 487.560 2.929 0 40 JFAB CC[C@H](C(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1)N(c1ccc(F)cc1)S(C)(=O)=O 37021557 JVBGSCRCELVUMV-WIYYLYMNSA-N 477.558 2.918 0 40 JFAB COc1ccc(S(=O)(=O)N[C@H](C(=O)N2CCC(C(=O)Nc3ncccc3C)CC2)C(C)C)cc1 40150280 FLRJSKSKIMEINE-NRFANRHFSA-N 488.610 2.579 0 40 JFAB COc1ccc(NC(=O)c2ccc(Cn3ccnc3C)cc2)cc1S(=O)(=O)N1CCOCC1 44882265 FTAPKZAHHFZELO-UHFFFAOYSA-N 470.551 2.522 0 40 JFAB Cc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)S(C)(=O)=O 44901253 FKJMCSWEYGJTKZ-UHFFFAOYSA-N 474.564 2.596 0 40 JFAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3c(F)cccc3Cl)CC1)n2CCc1ccccc1 56952821 QJHXPGUZJJDVJA-UHFFFAOYSA-N 496.974 2.781 0 40 JFAB CCOC(=O)c1ccccc1NC(=O)Cn1c(=O)n(C)c(=O)c2c1c(-c1ccccc1)cn2C 67235286 YLZVVXVUUZIDIW-UHFFFAOYSA-N 460.490 2.521 0 40 JFAB Cc1cc(C(=O)Nc2ccc([C@@H](O)[C@H]3COCC(=O)N3Cc3ccccc3F)cc2)n(C)n1 67896543 OZVQNFQXVWEHQU-FYYLOGMGSA-N 452.486 2.581 0 40 JFAB biogenic,in-vitro CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)CC)[C@H](c3cccc(OC)c3)C2)cc1 79112391 WQXGFFHRWCQVCA-FQEVSTJZSA-N 451.570 2.958 0 40 JFAB O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1)Nc1ccc(F)c(F)c1F 89807668 ZOOPBDLDRUGWGN-UHFFFAOYSA-N 467.513 2.928 0 40 JFAB CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 222820365 QTFAGEIFMNPXNF-KRWDZBQOSA-N 479.574 2.544 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 223166912 BEPKFYPVTQUBMS-FQEVSTJZSA-N 482.002 2.668 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 223611054 BQSMOWLSBHQXAH-QGZVFWFLSA-N 496.029 2.976 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 223742801 CYEYJAAMFWZDCD-HNNXBMFYSA-N 469.966 2.799 0 40 JFAB Cc1ccc(CN(C(=O)CN(c2ccccc2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)cc1 224184819 YBQNPMNXZXUKAJ-FQEVSTJZSA-N 459.612 2.951 0 40 JFAB CN(Cc1nc(-c2ccccc2)no1)S(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1 224406510 GZAPXXAUSGZJCW-UHFFFAOYSA-N 456.509 2.661 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 224569631 BMHPDFIQRYKDLN-HXUWFJFHSA-N 479.574 2.544 0 40 JFAB CC(C)(C)NC(=O)[C@@H]1N(Cc2cccnc2)C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3F)[C@@]3(C)C=C[C@]21O3 245229639 CHVLMVOAOQLBBG-ACMBTMBKSA-N 492.551 2.815 0 40 JFAB Cc1ccccc1[C@H]1c2sc(=O)[nH]c2S[C@@H]2[C@H]3C[C@@H]([C@@H]4C(=O)N([C@@H](C)C(=O)O)C(=O)[C@@H]43)[C@@H]12 256055671 PEYRPCFFNJIEBE-GLXQXBFZSA-N 470.572 2.691 0 40 JFAB O=C(CN1[C@H]2CCCCC(=O)N[C@@H]2C[C@H]1Cc1ccccc1)NCCc1nc2ccccc2[nH]1 257247884 JAZSMCFWVJXJFU-HUVFLSCGSA-N 459.594 2.966 0 40 JFAB C[C@H](NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(C(C)(C)C)cc2)C1)c1ccccc1 408654536 KARLKPKENWEVPY-FXAWDEMLSA-N 465.550 2.898 0 40 JFAB Cc1ccc(S(=O)(=O)Oc2ccc(C(=O)COC(=O)[C@@H]3[C@H]4C[C@@H]5OC(=O)[C@@H]3[C@H]5C4)cc2)cc1 408671894 UJHWYUBLKLJOCO-YEHDIQIFSA-N 470.499 2.686 0 40 JFAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCc1ccco1)c1ccc(F)c(F)c1 408681245 QSDJACWAJMQXJV-UHFFFAOYSA-N 463.462 2.893 0 40 JFAB COc1ccc(NC(=O)CN2C(=O)N/C(=C\c3ccc(O)c(I)c3)C2=O)cc1 408964925 UAENIAJLLITSAV-DHDCSXOGSA-N 493.257 2.537 0 40 JFAB CN1CCC(N2CC(=O)N3CC[C@@H](CC(=O)NC4CC4)[C@@H](C=CCOc4ccccc4C2)C3)CC1 958317844 SEXSTLNPIWAKOH-VXKWHMMOSA-N 480.653 2.665 0 40 JFAB CSCC[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)NC[C@]1(O)CCC[C@@H]1C 1556790453 KYPWGWYKZQSLJM-XUEUYAKLSA-N 450.626 2.907 0 40 JFAB CN(C(=O)CN1CCC[C@]2(CC=CCOc3ccccc3C(=O)NCCNC2=O)C1)C1CCCCC1 2037879448 XETRMEKSRIFHAO-MUUNZHRXSA-N 496.652 2.745 0 40 JFAB O=C(c1ccc(F)cc1F)N1CCC[C@H](c2nc(=O)c3nnn(Cc4ccccc4)c3[nH]2)C1 1334880 YGVFEVHOAYIXCD-HNNXBMFYSA-N 450.449 2.861 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)c1 3348627 XXMXBDLRDWAQDD-UHFFFAOYSA-N 482.942 2.572 0 40 JFAB COC[C@@H](C)n1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCC3)nc2ccccc2c1=O 3372905 YDVPRVPWFKSZCR-GFCCVEGCSA-N 472.592 2.984 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(Br)cc2F)cc1 3611558 VAHRTEGFZUUPHY-UHFFFAOYSA-N 458.309 2.806 0 40 JFAB COC(=O)c1ccc(/C=C/C(=O)O[C@H](C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)cc1 8823960 YCIPRYKUEUCAEF-SBKJXLNCSA-N 464.396 2.590 0 40 JFAB CCN1CCN(c2ccc(NC(=O)[C@@H]3CC(=O)N(CCc4ccc(OC)c(OC)c4)C3)cc2)CC1 9221386 PGRXDCAHBUDVDF-OAQYLSRUSA-N 480.609 2.875 0 40 JFAB COc1ccc([C@@H]2CC(=O)c3cnc(N4CCN(C(=O)c5ccco5)CC4)nc3C2)c(OC)c1 9287091 CCTIMHWZWKKPIN-INIZCTEOSA-N 462.506 2.962 0 40 JFAB C[C@H](NC(=O)CSc1ccc(S(=O)(=O)N2CCCCC2)cn1)c1ccc2c(c1)OCCO2 9353532 XVMLNCZZBBESNL-INIZCTEOSA-N 477.608 2.997 0 40 JFAB O=C(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)c1cnc2sccn2c1=O 9367429 ZYASAFBKVKTDLL-UHFFFAOYSA-N 484.515 2.580 0 40 JFAB Cc1ccc(NC(=O)CSc2nnc(Cc3cc(=O)[nH]c(=O)[nH]3)n2-c2ccc(Cl)cc2)cc1 9382075 AVLYNNYQTHHEQL-UHFFFAOYSA-N 482.953 2.927 0 40 JFAB O=C1COc2ccc(C(=O)COC(=O)/C(=C/c3ccco3)n3nnnc3-c3ccccc3)cc2N1 9463304 PMWCNIMSNKFFIM-UNOMPAQXSA-N 471.429 2.688 0 40 JFAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CN(C)Cc1c(C)nn(-c2ccccc2)c1C 9468037 FVZGPGDNLFMDJR-UHFFFAOYSA-N 485.610 2.819 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C)c(S(=O)(=O)N(C)C)c3)CC2)cc1 9508860 LFPPHXSMJAPKGM-UHFFFAOYSA-N 479.624 2.593 0 40 JFAB CCOC(=O)c1c(NC(=O)c2cccc(S(=O)(=O)CC)c2)sc2c1CCN(C(C)=O)C2 9707742 HRVNEHSSHRISNM-UHFFFAOYSA-N 464.565 2.875 0 40 JFAB COc1ccc(C)cc1-n1c(-c2ccccc2)cn2c3c(=O)n(CCCO)c(=O)n(C)c3nc12 9713436 GSJKJHIHTOYPQZ-UHFFFAOYSA-N 459.506 2.505 0 40 JFAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(C/C=C\c3ccccc3)CC1)n2Cc1ccccc1Cl 9714376 LSEGQVMRTRMPHD-YFHOEESVSA-N 490.995 2.960 0 40 JFAB C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nc(C3CC3)n(-c3ccccc3)n2)C1=O 9729391 MOSBYXOVVJOCKT-QHCPKHFHSA-N 462.535 2.735 0 40 JFAB C[C@@H](OC(=O)[C@@H]1Cc2ccccc2CN1S(C)(=O)=O)C(=O)Nc1ncc(Cl)cc1Cl 9959449 MFZMOQKXTZQWNZ-BZNIZROVSA-N 472.350 2.645 0 40 JFAB Cc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1cccc(Br)c1 11858310 WLVKXNORKMGDNC-UHFFFAOYSA-N 459.343 2.625 0 40 JFAB COCCn1c(SCC(=O)N(C)C[C@@H]2COc3ccccc3O2)nnc1-c1ccccc1 12352039 CKSJMGPNDLCFJE-GOSISDBHSA-N 454.552 2.982 0 40 JFAB CCOc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(O)cc4)N[C@@](CCSC)(C(=O)OC)[C@@H]3C2=O)cc1 12497813 CJNJMFNRNBHDNJ-FBROZUCGSA-N 484.574 2.906 0 40 JFAB CCN(Cc1ccc2c(c1)OCCO2)C(=O)CSc1ccc(S(=O)(=O)N2CCCC2)cn1 12554685 SCSPLYJVIWIQEC-UHFFFAOYSA-N 477.608 2.778 0 40 JFAB Cc1ccc(NC(=O)COC(=O)c2c(F)cccc2Cl)cc1S(=O)(=O)N1CCOCC1 12619738 KZDIUBJDFQYPRB-UHFFFAOYSA-N 470.906 2.604 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCN1C(=O)NC2(CCCCC2)C1=O 12977922 SPCWMXMKSHHDQH-UHFFFAOYSA-N 476.599 2.753 0 40 JFAB COC(=O)Cc1ccc(OCC(=O)N2CCc3cc(S(=O)(=O)N4CCCCC4)ccc32)cc1 12983036 SFGLHRZCKJNCQN-UHFFFAOYSA-N 472.563 2.545 0 40 JFAB COc1ccc(CC[C@@]2(C)NC(=O)N(CC(=O)NC(=O)Nc3ccc(C)cc3C)C2=O)cc1 13016498 FIYUVOLHSNQVMT-XMMPIXPASA-N 452.511 2.903 0 40 JFAB Cc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cccc(S(=O)(=O)Nc2ccccc2C(=O)O)c1 13027673 FOMZSZOZZFITMT-UHFFFAOYSA-N 490.515 2.993 0 40 JFAB CCOc1cc(C(=O)Nc2ccccc2N2CCCC2=O)ccc1OCC(=O)N1CCOCC1 14189994 YRHVFRZQTKNYEJ-UHFFFAOYSA-N 467.522 2.702 0 40 JFAB CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1ccc(S(=O)(=O)NC2CC2)cc1 14937671 RGELLQQPWBCTTC-UHFFFAOYSA-N 460.943 2.680 0 40 JFAB CCCCN(C(=O)COC(=O)c1cc2ccccc2cc1OC)c1c(N)n(CCC)c(=O)[nH]c1=O 15186020 FIRAMZQGDYPJMY-UHFFFAOYSA-N 482.537 2.681 0 40 JFAB CC(C)OC(=O)c1ccc(NC(=O)CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)cc1 15517518 AQRHNMFSPUBCOD-SFQUDFHCSA-N 471.579 2.809 0 40 JFAB CC[C@H](C)c1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1 20573326 HFFAIZQTXWFSKY-KRWDZBQOSA-N 452.598 2.904 0 40 JFAB CCCCNS(=O)(=O)c1cccc(NC(=O)CCCN(C)S(=O)(=O)c2cccs2)c1 22383183 LPGXRWFRBZYIDZ-UHFFFAOYSA-N 473.642 2.866 0 40 JFAB C[C@H](c1nc2scc(-c3ccccc3)c2c(=O)[nH]1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 22915083 QFMGFNCUZCQWOF-NVXWUHKLSA-N 458.609 2.517 0 40 JFAB CN(C)S(=O)(=O)c1ccc(OCCN2C(=O)N[C@@](C)(c3ccccc3Br)C2=O)cc1 23873105 ZBZXAJBJUKULNU-FQEVSTJZSA-N 496.383 2.545 0 40 JFAB COC(=O)[C@@H]1CCCN1C(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 24836000 NUQVZIYKSSVFFD-INIZCTEOSA-N 482.908 2.924 0 40 JFAB O=C(Nc1snnc1C(=O)N1CCN(c2ncccn2)CC1)N1CCC(Cc2ccccc2)CC1 25183738 KDXSTCPGCICGEM-UHFFFAOYSA-N 492.609 2.777 0 40 JFAB CCn1c(N2CCN(C(=O)COc3ccccc3Cl)CC2)nc2cc3c(cc2c1=O)OCCO3 28558537 FRQBZXUGQNBSIS-UHFFFAOYSA-N 484.940 2.569 0 40 JFAB Cc1noc(C)c1COc1ccc(C(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)cc1 32983227 ZFTPLFRICCNTRY-DEOSSOPVSA-N 477.517 2.995 0 40 JFAB CCOC(=O)c1sc2nc(CN(C)CC(=O)Nc3ccc(F)c(F)c3F)[nH]c(=O)c2c1C 34800070 QNTXXZBIAIGPBS-UHFFFAOYSA-N 468.457 2.958 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCN(CC(=O)N(Cc2ccccc2)Cc2ccccc2)CC1 35392819 CYPHERGCDQSYKT-UHFFFAOYSA-N 482.606 2.827 0 40 JFAB COc1cccc(-c2nn(-c3ccc(C)cc3)cc2C(=O)N2CCN(CC(=O)NC3CC3)CC2)c1 36447055 BAWSCRXUPAGAPL-UHFFFAOYSA-N 473.577 2.893 0 40 JFAB Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H](C(=O)Nc3ccccn3)C2)cc1 40146973 FYWCMTIDZAVFJV-CTNGQTDRSA-N 472.611 2.960 0 40 JFAB C[C@H](OC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1)C(=O)N(C)Cc1ccccc1 40158978 AZVZSGXETJEVPD-KRWDZBQOSA-N 462.543 2.817 0 40 JFAB CCCCN1C(=O)C[C@H](C(=O)N2CCN(C(=O)c3ccco3)CC2)[C@H]1c1ccc(OC)cc1 47874193 NCHMHFMZDWGKLZ-NZQKXSOJSA-N 453.539 2.963 0 40 JFAB CCN(Cc1ccccc1)C(=O)CNC(=O)CN1C(=O)N[C@](C)(c2ccc3ccccc3c2)C1=O 48309033 VSXRQGOKGIEUBQ-HHHXNRCGSA-N 472.545 2.772 0 40 JFAB COc1cccc(CNC(=O)C(=O)NC[C@@H](c2ccco2)N2CCN(c3ccc(F)cc3)CC2)c1 56945556 LRMPINFRCYUFDP-QHCPKHFHSA-N 480.540 2.723 0 40 JFAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3cccc(Cl)c3)CC1)n2Cc1ccc(F)cc1 56952730 MCRVXWLBUNDODC-UHFFFAOYSA-N 482.947 2.586 0 40 JFAB C[C@H](N[C@@H](C)c1ccc(F)c(F)c1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 58160762 QXIQHUKZDAINDY-GJZGRUSLSA-N 453.511 2.664 0 40 JFAB COc1ccc([C@H](CNC(=O)CNC(=O)c2cc3c(s2)CCCC3)N2CCOCC2)cc1OC 62613282 DVDUKKSFYSTTJT-IBGZPJMESA-N 487.622 2.564 0 40 JFAB O=C(Cn1c(=O)n(-c2ccccc2F)c(=O)c2sccc21)N1CCN(c2ccc(F)cc2)CC1 67217927 KJULVQMROLUEOZ-UHFFFAOYSA-N 482.512 2.841 0 40 JFAB O=C1NC(=O)C2(CCN(C(=O)c3cccc(NC(=O)c4cccc(Br)c4)c3)CC2)N1 72259921 JUNKOAUDZDWWPA-UHFFFAOYSA-N 471.311 2.516 0 40 JFAB Cc1ccc([C@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]2[C@H]2C[C@@H]3[C@@H]3C(=O)N(CCC(=O)O)C(=O)[C@@H]23)cc1 169702461 MKXYAQWMYZNEGM-GBRHIFDWSA-N 470.572 2.693 0 40 JFAB C[C@H](NC(=O)c1cc(S(=O)(=O)N2CCN(C)CC2)ccc1Cl)c1ccc2c(c1)OCCO2 222723223 FNAPCHXKEMEGQJ-HNNXBMFYSA-N 479.986 2.538 0 40 JFAB CCCNS(=O)(=O)c1cc(C(=O)NCCSc2nc(-c3ccccc3)n[nH]2)ccc1OC 222921634 CWTIZNNMFDPKMD-UHFFFAOYSA-N 475.596 2.691 0 40 JFAB CC[C@@H](C(=O)Nc1nnc(SCC(=O)OC)s1)N(c1cccc(Cl)c1)S(C)(=O)=O 223504083 KLOUYLXGZMNSOQ-LBPRGKRZSA-N 479.005 2.640 0 40 JFAB CN(C)S(=O)(=O)N(CC(=O)NCc1cccc(CN2CCCCC2)c1)c1ccccc1F 224679479 GHDGLIDZJOENGI-UHFFFAOYSA-N 462.591 2.741 0 40 JFAB COc1ccc(S(=O)(=O)NC[C@H]2COc3ccccc3O2)cc1C(=O)N1CCCCCC1 225253563 BOKAHOAEZLOMFS-KRWDZBQOSA-N 460.552 2.830 0 40 JFAB Cc1nn(C)cc1C(=O)N1CCC(COc2ccc(Cl)cc2)(CC(=O)N2CCN(C)CC2)CC1 257230716 GDPOOIDASPLQSN-UHFFFAOYSA-N 488.032 2.847 0 40 JFAB CN(C)CCN1CCN(C(=O)c2nc([C@@H]3CCCN3C(=O)c3ccccc3)n3ccccc23)CC1 306128077 GPNAECBUTRYFAE-QHCPKHFHSA-N 474.609 2.631 0 40 JFAB COCCCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1Br)S(C)(=O)=O 408620088 MUYSHMAEZBJQIB-UHFFFAOYSA-N 498.399 2.620 0 40 JFAB O=C(CN1C(=O)[C@@H]2[C@@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21)NC[C@H]1CCCO1 408652817 IJQNJUPRKRPANX-YPHAPOECSA-N 485.367 2.875 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(O)c3)c(=O)n2[C@@H]1c1ccc(F)cc1 408781553 BOGAXFZMAOQBFU-JAORQVBISA-N 468.506 2.652 0 40 JFAB O=C(C[C@@H](c1cc2c(cc1O)OCO2)c1coc2ccccc2c1=O)N[C@H]1CN2CCC1CC2 524730700 SXSFVLBFSNIOJW-PXNSSMCTSA-N 462.502 2.960 0 40 JFAB biogenic O[C@@]1(COc2ccc(Cl)cc2)COCCN(Cc2cccc(OCCN3CCOCC3)c2)C1 585281709 PWRQDOSSLAVQKN-RUZDIDTESA-N 477.001 2.693 0 40 JFAB COCC(=O)N1CCCN(C(C)C)CCN(C(=O)c2cnc(C)nc2C)Cc2ccccc21 643554133 AZKCTJLTVQNUDV-UHFFFAOYSA-N 453.587 2.829 0 40 JFAB COc1ccc2cc(CN(C[C@@H]3COCCO3)S(=O)(=O)c3ccccc3Cl)c(=O)[nH]c2c1 1335386 HDFRWQGXMRPGIG-GOSISDBHSA-N 478.954 2.796 0 40 JFAB Cc1oc2cc3oc(=O)c(CCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)c(C)c3cc2c1C 2109021 YASMSKGPRRKJHI-QFIPXVFZSA-N 456.495 2.739 0 40 JFAB biogenic COc1ccccc1N1CCN(C(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(C)cc2)CC1 3179837 OVWSMPLFTFKMMA-QFIPXVFZSA-N 457.596 2.896 0 40 JFAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)NCc1ccc2c(c1)OCO2 3219355 WQJAOOAWAOVVKC-UHFFFAOYSA-N 494.525 2.640 0 40 JFAB COCCCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCC3)nc2ccccc2c1=O 6904655 UNLDQGREJIVUGV-UHFFFAOYSA-N 472.592 2.813 0 40 JFAB O=S(=O)(c1cccc(-c2nnc(SCc3cn4ccccc4n3)o2)c1)N1CCOCC1 9588702 XTVLUUZVFOMZHP-UHFFFAOYSA-N 457.537 2.698 0 40 JFAB O=C(CN1CCSC1=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 9595778 CFXQZPYESHLFGG-UHFFFAOYSA-N 463.537 2.756 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cn1ncc(Cl)c(Cl)c1=O 9612777 MKQLJKURUQXRDP-UHFFFAOYSA-N 459.355 2.672 0 40 JFAB C[C@H](Sc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1 9643493 JWTOOVFHLFRKDH-DZGCQCFKSA-N 459.597 2.887 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)NCc3nnc4ccccn34)cc2)cc1 9869009 APNUVUKYSNIYGT-UHFFFAOYSA-N 465.535 2.558 0 40 JFAB COc1ccc([C@H](C)NC(=O)CCn2c(=O)oc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1F 9884283 BVNOTYIJTXLMMF-HNNXBMFYSA-N 491.541 2.794 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(NC(=O)[C@H]3COc4ccc(Cl)cc4C3)CC2)cc1 11192603 VFDAURSPBNTZAK-MRXNPFEDSA-N 464.971 2.869 0 40 JFAB NC(=O)c1ccc(S(=O)(=O)N2CCN(Cc3c(-c4ccccc4)nc4sccn34)CC2)cc1 12549765 ACOMROHBDFHYNS-UHFFFAOYSA-N 481.603 2.668 0 40 JFAB CN(c1ccc(OCC(=O)NCc2ccc3c(c2)OCO3)cc1)S(=O)(=O)c1cccs1 12601368 JPDSHCHHSCNCPW-UHFFFAOYSA-N 460.533 2.997 0 40 JFAB Cc1cc(NC(=O)CN2CCN(S(=O)(=O)c3cccc(F)c3)CC2)ccc1N1CCCC1 12632151 QTJILFFVSSWOPH-UHFFFAOYSA-N 460.575 2.679 0 40 JFAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCCCN2CCOCC2)c1 12900111 ZRBRUJUDEFYPGA-UHFFFAOYSA-N 466.003 2.613 0 40 JFAB CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)C2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1 12993490 WXNNBJCXEQWGHW-HNNXBMFYSA-N 491.541 2.755 0 40 JFAB Cc1ccc(S(=O)(=O)NCC(=O)N(C[C@@H]2CCCO2)[C@@H](C(=O)NC2CCCCC2)C(C)C)cc1 13502884 WTFZHIJHFJFHGL-XUZZJYLKSA-N 493.670 2.754 0 40 JFAB CC(C)[C@@]1(C)NC(c2nc3ccccc3cc2C(=O)N2CCN(c3ccccn3)CC2)=NC1=O 13693013 UGHVNHBOJCBDDO-AREMUKBSSA-N 456.550 2.883 0 40 JFAB COC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3F)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 13774923 RYMPCOZIXDUXML-PRWBYUBPSA-N 468.506 2.565 0 40 JFAB COc1cccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@@H]6C=C[C@@H](C6)[C@@H]5C4=O)c3)CC2=O)c1 13856960 DRWCAAVPLFQKNF-JTBVBZOFSA-N 472.497 2.965 0 40 JFAB Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1 14246468 QDTAJYPMWNRJQJ-UHFFFAOYSA-N 484.578 2.903 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C1=Cc2cc(Cl)ccc2OC1 16182238 RISLYWPQQUHDGR-UHFFFAOYSA-N 464.927 2.784 0 40 JFAB Clc1nc(NCCN2CCOCC2)nc(Nc2ccc(I)cc2)n1 19867529 SVXBMFVOBWLYKP-UHFFFAOYSA-N 460.707 2.617 0 40 JFAB COc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cc1 20017872 DGDIVCGSLXNRTI-INIZCTEOSA-N 462.568 2.991 0 40 JFAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCCN3CCOCC3)c(C)c2)cc1C 20018305 XCGHLXLGAFNBDE-UHFFFAOYSA-N 475.611 2.630 0 40 JFAB COc1cccc([C@@H]2c3c(oc4cc(OC)ccc4c3=O)C(=O)N2CCN2CCOCC2)c1 20308514 YEBLVHCGPKAABK-JOCHJYFZSA-N 450.491 2.688 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3coc4ccccc4c3=O)c(=O)n2[C@H]1c1ccccc1 20332198 FTNVMHSUQGHPTA-WLJFKGHSSA-N 472.522 2.905 0 40 JFAB O=C(O)[C@@H](c1c[nH]c2ccc(Cl)cc12)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 20726518 ADNACQYCWFLJAP-LEWJYISDSA-N 455.898 2.931 0 40 JFAB Cc1nn2c(NC(=O)CSCC(=O)Nc3cccc(C(F)(F)F)c3)csc2nc1=O 20745311 RGVMAEPCQLWWEY-UHFFFAOYSA-N 457.459 2.789 0 40 JFAB CCCN(CC(=O)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1)Cc1nnc(-c2cccs2)o1 21582578 VRNHEUNISOQEKD-KRWDZBQOSA-N 466.629 2.968 0 40 JFAB COc1ccc(OC)c([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccccc4O)c(=O)n32)c1 22753498 VBYIGTOALXHKCD-NWKGEQBZSA-N 494.569 2.910 0 40 JFAB CCCCN(C(=O)[C@@H]1CCCN(C(=O)c2cccs2)C1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 23022323 CUXMUAZPULRWFR-MRXNPFEDSA-N 475.615 2.522 0 40 JFAB Cc1nc2cc(N[C@H](C)C(=O)Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)ccc2o1 24587086 HATTVNLVZQLHST-OAHLLOKOSA-N 458.540 2.905 0 40 JFAB CC(C)C(=O)N[C@@H](NC(=S)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl 26841514 YMALTKWARVIYEZ-OZVIIMIRSA-N 465.834 2.610 0 40 JFAB biogenic COc1ccc(CC(=O)N2CC=C(c3ccccc3)CC2)cc1S(=O)(=O)N1CCOCC1 30995632 XFCRSEMZMANOMV-UHFFFAOYSA-N 456.564 2.575 0 40 JFAB COc1cc(CN(C(=O)CCn2c(=O)[nH]c(=O)c3ccccc32)C2CC2)ccc1OC(F)F 32850745 YVKWWKQQFZGCDH-UHFFFAOYSA-N 459.449 2.881 0 40 JFAB CSCC[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1ccc(F)c(NC(C)=O)c1 32906635 CTZKNACHUQQGHM-QGZVFWFLSA-N 497.570 2.594 0 40 JFAB CCCCn1c(CCC(=O)Nc2ccnn2CC)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 32981997 GRSALCXJPMSCPO-UHFFFAOYSA-N 488.614 2.645 0 40 JFAB Cc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCN(CC(=O)NC3CC3)CC2)cc1 35325098 LBJRLJLFFFZUDH-UHFFFAOYSA-N 457.578 2.943 0 40 JFAB COc1cc2c(cc1OC)CN1C(=O)N(CCC(=O)NCCc3c[nH]c4ccc(F)cc34)C(=O)[C@H]1C2 36576076 OEJCOTJWZKPJMT-OAQYLSRUSA-N 494.523 2.762 0 40 JFAB CC[C@H](C(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1)N(c1ccccc1)S(C)(=O)=O 37021541 GQBPJTWMXUGFHG-WIYYLYMNSA-N 459.568 2.779 0 40 JFAB Cc1cc(Br)ccc1NC(=O)COc1cccc([C@H]2CC(=O)N=C3NC=NN32)c1 38199668 HEHIAMMPMVIOSP-QGZVFWFLSA-N 456.300 2.951 0 40 JFAB CC(C)(C)OC(=O)N1CCC[C@H](C(=O)N[C@@H]2CCCN(Cn3c(=O)oc4ccccc43)C2)C1 40149236 BOKUOJVCMQJTND-ZWKOTPCHSA-N 458.559 2.780 0 40 JFAB O=C(NCCOc1ccc(-c2ccccn2)nn1)[C@@H]1CC(=O)N(c2cccc(Br)c2)C1 56908242 WIWSPZLSIMQQRI-OAHLLOKOSA-N 482.338 2.849 0 40 JFAB CC(=O)c1ccc(N2CCN([C@@H](C)C(=O)Nc3sc4c(c3C(N)=O)CCC4)CC2)c(F)c1 57281449 RZARSXDCIUXNEL-ZDUSSCGKSA-N 458.559 2.827 0 40 JFAB CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5ccc(CC)cc54)[C@@H]3C2=O)cc1 59478094 UYTQJFCWQDZMCT-JLFWUPFSSA-N 473.529 2.857 0 40 JFAB biogenic CCC[C@H](C)NC(=O)[C@H]1CCCN(CCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)C1 62613439 CENZDJFXGCBZDC-IRXDYDNUSA-N 487.066 2.936 0 40 JFAB O=C(O)CCCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@@H](c2ccc(O)cc2)c2sc(O)nc2S[C@H]31 100712308 JDSYLTKCSAURSX-PZRYNRQNSA-N 486.571 2.892 0 40 JFAB C[C@H](NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)CC1)C(=O)NCc1ccco1 101488415 MOZRCHHXSWGFAM-YESZJQIVSA-N 482.002 2.839 0 40 JFAB O=C(CCN1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@H]34)[C@@H]2C1=O)Nc1ccc(I)cc1 102529725 LPFXUOHNIOBGIC-UJARPBSLSA-N 462.287 2.673 0 40 JFAB COc1ccc(NC(=O)[C@@H](NC(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)C(C)C)cc1OC 136563488 HXXRRFGSKUGTEO-MFEFFIJZSA-N 468.554 2.658 0 40 JFAB CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 225056716 FJSGPJKXWAHGJS-GOSISDBHSA-N 463.575 2.578 0 40 JFAB CCn1c(=O)sc2cc(NC(=O)[C@@H](C)N(c3ccc4c(c3)OCCO4)S(C)(=O)=O)ccc21 225097213 HVSWSWMUHMMZPY-CYBMUJFWSA-N 477.564 2.647 0 40 JFAB COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCc3cc(Br)ccc32)cc1OC 226036841 YDABTRRPBUPMPD-UHFFFAOYSA-N 469.357 2.676 0 40 JFAB O=C(Nc1ccccc1F)[C@H]1[C@@H]2C(=O)N(c3cccnc3)[C@@H](C(=O)NC3CCCCC3)[C@@]23C=C[C@H]1O3 245230396 QPDUKYBTNFQFEO-IGDZPSGXSA-N 490.535 2.963 0 40 JFAB CN(C)c1ncc(-c2ccc(Cl)cc2)c([C@H]2CCCN(C(=O)Cn3ccc(O)nc3=O)C2)n1 257305694 SRBRPZRHAQVNRM-INIZCTEOSA-N 468.945 2.532 0 40 JFAB COc1cccc(CC(=O)N2CC[C@H](Oc3ccccc3)[C@@H](CC(=O)N3CCN(C)CC3)C2)c1 257322661 WGXNABISURZDIV-DHLKQENFSA-N 465.594 2.698 0 40 JFAB CNC(=O)[C@]1(c2ccccn2)CCCN(CC(=O)Nc2ncc(Cc3ccc(F)cc3)s2)C1 257323649 WLGJDGKKYNBDEI-XMMPIXPASA-N 467.570 2.986 0 40 JFAB O=C(C[C@H]1CN(C(=O)c2cnc(C3CC3)nc2)CC[C@@H]1Oc1ccc(F)cc1)N1CCOCC1 257335517 YKMTYTXUYJUENO-AVRDEDQJSA-N 468.529 2.652 0 40 JFAB COc1cccc(CN(C(=O)CN(c2ccc(C)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1 260761341 TZCKLZRTDNZBHU-LJQANCHMSA-N 475.611 2.712 0 40 JFAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2cccc3ccccc23)S(C)(=O)=O)c1 409319636 JNKXFGUVYFESHR-UHFFFAOYSA-N 470.503 2.818 0 40 JFAB COc1cc2cc(C(=O)NC[C@H]3c4c(cc5c(c4OC)OCO5)CCN3C)[nH]c2cc1OC 526052621 WOOMYUQZGGDAPG-KRWDZBQOSA-N 453.495 2.881 0 40 JFAB Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CC[C@@H](S(N)(=O)=O)C3)c12 1641383712 VQPBPFSDKCNRRC-CYBMUJFWSA-N 454.430 2.720 0 40 JFAB O=C(CCS(=O)(=O)c1ccccc1Cl)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 3358089 ZVWNRJKIXLCWFY-UHFFFAOYSA-N 480.955 2.733 0 40 JFAB CC(C)(C)NC(=O)[C@H]1N(c2cccnc2)C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3F)[C@]3(C)C=C[C@]12O3 4083301 JSWKVDFMYAQIAI-PRRCRQMASA-N 478.524 2.819 0 40 JFAB CC[C@H](C)OC(=O)[C@H](C)OC(=O)OCCOCCOC(=O)O[C@H](C)C(=O)O[C@@H](C)CC 4353199 ABXWTRBPSFPYRM-YHUYYLMFSA-N 450.481 2.770 0 40 JFAB O=S(=O)(N[C@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4ccco4)n3)CO[C@H]12)c1ccc2ccccc2c1 5433930 BGVKYMVIBNNZIO-JFJDKTSWSA-N 478.530 2.815 0 40 JFAB biogenic,in-vitro COC(=O)[C@@](C)(NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c1ccccc1 6005334 MIIRPCCNBGCALP-HJPURHCSSA-N 450.532 2.816 0 40 JFAB Cc1ccc(S(=O)(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3CN2CCN(c3ccc(F)cc3)CC2)cc1 8635644 NMZFYPJXSUMXRW-WRALFONMSA-N 486.657 2.945 0 40 JFAB biogenic,in-vitro O=C(C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)N1CCN(C(=O)N2CCCCC2)CC1 9113629 UFBPCYYZSRZTPE-UHFFFAOYSA-N 498.649 2.991 0 40 JFAB CC[C@@H](C)[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)Nc1nccs1 9134135 UXZJFMYNUPUQRE-VKJFTORMSA-N 482.603 2.853 0 40 JFAB COc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCC(=O)NCCc3ccccc3)cc2)cc1 9463897 JQEMPPFCHFBTBI-UHFFFAOYSA-N 467.547 2.585 0 40 JFAB O=c1[nH]c(=O)n(Cc2ccccc2)c2nc(-c3ccc4c(c3)OCCO4)n(C[C@@H]3CCCO3)c12 9506916 AHTCASQLHDXYGN-SFHVURJKSA-N 460.490 2.552 0 40 JFAB O=C(CNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1)Nc1cccc2ccccc12 9575367 RPUVYQWWWPOCJA-LJQANCHMSA-N 451.548 2.995 0 40 JFAB CC(=O)N1CCCc2cc(S(=O)(=O)N3C[C@@H](C(=O)N4CCCCC4)Oc4ccccc43)ccc21 9583414 UZQXKIDSXRUKFG-DEOSSOPVSA-N 483.590 2.955 0 40 JFAB O=C(NC[C@H]1CCCO1)c1ccccc1NC(=O)[C@@H]1CC(=O)N(CCc2ccc(F)cc2)C1 9614740 RVGXKXGOEGCYST-UYAOXDASSA-N 453.514 2.764 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1c(F)cccc1Cl 9713838 MQAUVQQBMRQODQ-UHFFFAOYSA-N 470.906 2.604 0 40 JFAB COc1ccc(NC(=O)[C@@H](c2ccc(C)cc2)N(Cc2ccco2)C(=O)C[C@@H]2NC(=O)NC2=O)cc1 9720377 AUVHKBLWFPOIHO-JTHBVZDNSA-N 490.516 2.903 0 40 JFAB O=C(NCCCc1nc2ccccc2[nH]1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 9756146 VBYWQKSPJHTLFE-UHFFFAOYSA-N 461.975 2.865 0 40 JFAB COc1ccc(C)c2sc(N3CCN(C(=O)Cc4ccc(S(C)(=O)=O)cc4)CC3)nc12 10252887 QJHXSCIFCZIBMW-UHFFFAOYSA-N 459.593 2.908 0 40 JFAB O=C(Cc1cccs1)NCCn1ncc2c(=O)n(Cc3ccc(Br)cc3)cnc21 12071353 OQNQZKZLOROJMZ-UHFFFAOYSA-N 472.368 2.824 0 40 JFAB O=C1C[C@@H](c2ccc(S(=O)(=O)N3CCN(c4nc(-c5ccccc5)cs4)CC3)cc2)CN1 12377016 OWFZDNSCYTYLRY-LJQANCHMSA-N 468.604 2.925 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)c3ncoc3-c3ccc(F)cc3)CC2)cc1 13565387 DEJPYSKOLYOFAO-UHFFFAOYSA-N 472.498 2.586 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)c3ccc(S(C)(=O)=O)cc3)CC2)cc1 15198248 DVEZCGXIDALQJA-KRWDZBQOSA-N 464.609 2.677 0 40 JFAB CCCc1cc(=O)[nH]c(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)n1 16045081 CXSWPLXUSZCEAP-UHFFFAOYSA-N 480.612 2.636 0 40 JFAB O=C(Nc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)cc1)C1CC1 17906965 HUGBRLYCGINHHF-UHFFFAOYSA-N 453.973 2.897 0 40 JFAB COc1ccc(Cn2nnnc2[C@@H](c2cc3cc(C)c(C)cc3[nH]c2=O)N2CCN(C)CC2)cc1 20079911 CUBFWXVCHJHZTR-XMMPIXPASA-N 473.581 2.525 0 40 JFAB CN(c1ccc(OCC(=O)N2CCN(Cc3ccncc3)CC2)cc1)S(=O)(=O)c1cccs1 23955836 UIMSTKOATINFKZ-UHFFFAOYSA-N 486.619 2.691 0 40 JFAB Cc1nn(C)c(C)c1NC(=O)[C@@H](C)Sc1nnc(N2CCOCC2)n1Cc1ccccc1 24175215 PGNWNGPHTDOORS-QGZVFWFLSA-N 455.588 2.633 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)N2C[C@@H](C(=O)N(C)C)Oc3ccccc32)c1 32810441 QIIQBKABXGNNCH-FQEVSTJZSA-N 479.986 2.867 0 40 JFAB CN1CCN(S(=O)(=O)c2ccc(NC(=O)c3nccnc3-c3nc4ccccc4s3)cc2)CC1 35338876 QOYOKPXHMLUXDA-UHFFFAOYSA-N 494.602 2.942 0 40 JFAB COc1ccc(CNC(=O)Cn2c(C)cc(C)c(S(=O)(=O)c3ccc(C)cc3)c2=O)cc1 35396727 IHJIQLVRQLRQSC-UHFFFAOYSA-N 454.548 2.931 0 40 JFAB COc1ccc(C)cc1NC(=O)Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2nccnc21 64874409 JZKLLDSMJYTLST-UHFFFAOYSA-N 465.897 2.611 0 40 JFAB CC(C)(C)OC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O[C@H]1CC(=O)NC1=O 100497552 PXWUZEMOQXMNKP-SFTDATJTSA-N 480.517 2.667 0 40 JFAB COc1ccc(-c2noc(CN3N=N[C@@H]4C(=O)N(c5cccc(Cl)c5)C(=O)[C@H]43)n2)c(OC)c1 101262711 FHFSBPLNQWRIJU-ROUUACIJSA-N 468.857 2.901 0 40 JFAB C[C@H]1[C@H](C)CCC[C@H]1NC(=O)CN1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 104747881 MENMKRTZHATYND-JTDSTZFVSA-N 461.550 2.953 0 40 JFAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 222557403 ZJCIZPDXICGNTG-DEOSSOPVSA-N 497.592 2.978 0 40 JFAB COc1cccc(CN(C(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)[C@@H](C)C(=O)NC(C)(C)C)c1 223050507 XMSNWUBRFBXQKR-DZFGPLHGSA-N 469.582 2.668 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 223449840 YZEVLYWAGQCCMB-OAQYLSRUSA-N 451.523 2.625 0 40 JFAB CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 224064895 SWHPSKHUHVHLFU-KRWDZBQOSA-N 466.003 2.702 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)NCc1cccc(CN2CCCCC2)c1 224688496 BNSLVJTYTQWGTA-UHFFFAOYSA-N 484.666 2.847 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 224734617 BGYODBZNLFBZBD-IBGZPJMESA-N 485.606 2.863 0 40 JFAB CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 225434058 XFDYMBGXYQNVCN-QHCPKHFHSA-N 489.638 2.837 0 40 JFAB COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 225563177 MPRDXOVHBBCOTQ-FQEVSTJZSA-N 460.552 2.748 0 40 JFAB CCc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1 260720199 GLNKXPZMXNLTIB-LJQANCHMSA-N 459.612 2.957 0 40 JFAB COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(OC)c(Cl)c2)c(Cl)c1 408637261 YWSWRHAZJSDITB-UHFFFAOYSA-N 463.339 2.944 0 40 JFAB CC(C)NC(=O)c1ccccc1NC(=O)CN(c1cccc(Br)c1)S(C)(=O)=O 409026385 NOVLIAQTFLFZEQ-UHFFFAOYSA-N 468.373 2.992 0 40 JFAB C/C=C(\C)C(=O)O[C@@H]1C[C@]2(C)O[C@@H]2[C@H](OC(C)=O)[C@@]2(C)[C@@H]1[C@@](O)(C(C)C)C[C@H]2OC(C)=O 585162763 YYDGJPCYIUPVBW-MCCWBCQCSA-N 452.544 2.702 0 40 JFAB Cc1cc(OC[C@]2(CC(N)=O)CN(C(=O)c3cnc4ccccc4n3)CCO2)ccc1Cl 585284158 HHPUKHWMKSAVOY-QHCPKHFHSA-N 454.914 2.757 0 40 JFAB O=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)N1C[C@@H]2C[C@H](C1)CN1C(=O)CCC[C@@H]21 604405338 ZJIBLKPFXIOJKK-CEFHIUEBSA-N 484.556 2.661 0 40 JFAB biogenic COc1ccc(C=O)cc1CSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(F)cc1 798911 LWQFURVXSPRXHM-UHFFFAOYSA-N 468.510 2.735 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccco3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OCC)c1 858381 QCMLJTRFHPQLQZ-WLJFKGHSSA-N 496.541 2.715 0 40 JFAB COC(=O)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C[C@@H]4CCCO4)CC(=O)N32)cc1 2123278 VUQSJQSXEAXPOK-PZGSVQSZSA-N 473.529 2.818 0 40 JFAB biogenic NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)c2ccccc2Oc2ccccc2)cc1 3266051 PPDKDSBJGMAFSZ-UHFFFAOYSA-N 454.504 2.642 0 40 JFAB Cc1ccc(F)cc1NC(=O)COC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1 3519502 GPKLNSRBDXLECZ-UHFFFAOYSA-N 463.531 2.780 0 40 JFAB COc1ccccc1CNC(=O)[C@@H]1CCCN1C(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 4325380 MQKAAZOVRYWLNV-QHCPKHFHSA-N 499.633 2.712 0 40 JFAB COc1ccc(CN(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCCC(C)C)c2ccco2)cc1 6134264 CKLHCENJYQSCKA-HXUWFJFHSA-N 499.593 2.972 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)c(OC)c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 6488283 XFMUERNMRGROMZ-YLVTVWEBSA-N 492.553 2.844 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1 6545144 BIGSHFZFFZPIRM-CVGPFBNFSA-N 492.553 2.732 0 40 JFAB CCOC(=O)Cc1csc(NC(=O)CSc2nnc(COc3ccccc3C)n2C)n1 6547339 JGRYTKMFTSFWAU-UHFFFAOYSA-N 461.569 2.995 0 40 JFAB CC(=O)Nc1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc(Br)cc3)C2=O)cc1 8708316 QWHXZBQEDGDCNO-FQEVSTJZSA-N 459.300 2.813 0 40 JFAB O=C(NCCCN1CCCC1=O)C1CCC(CNS(=O)(=O)c2ccc(Cl)cc2)CC1 8876195 YVLXDUHGEMQGFK-UHFFFAOYSA-N 456.008 2.553 0 40 JFAB CCNc1ccc(S(=O)(=O)N2CCOCC2)cc1NCC(=O)Nc1cccc(Br)c1 9121404 CUHCKXHXUCNCCU-UHFFFAOYSA-N 497.415 2.952 0 40 JFAB Cc1ccccc1OCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCN(C)CC1 9121418 WPBDQJARBIKWJA-UHFFFAOYSA-N 486.638 2.939 0 40 JFAB CCCCn1c2c(c(=O)n(C)c1=O)[C@@H](CC(=O)Nc1nc(-c3ccc(C)cc3)cs1)C(=O)N2 9219352 AOSLGQBNKBJULO-OAHLLOKOSA-N 467.551 2.844 0 40 JFAB Cn1c(CC(=O)Nc2cccc(Cl)c2Cl)nnc1SCC(=O)Nc1nncs1 9289815 CFWSAFOOURWUQV-UHFFFAOYSA-N 458.356 2.885 0 40 JFAB C[C@@H](NC(=O)CSc1ccc(S(=O)(=O)N2CCCCC2)cn1)c1ccc2c(c1)OCCO2 9353533 XVMLNCZZBBESNL-MRXNPFEDSA-N 477.608 2.997 0 40 JFAB CCOC(=O)c1sc(NC(=O)c2nc(S(C)(=O)=O)ncc2Cl)c(C(=O)OCC)c1C 9431662 WJULJJVLPLIQIK-UHFFFAOYSA-N 475.932 2.509 0 40 JFAB CC(=O)Nc1nc(SCC(=O)NC2CCCCC2)[nH]c(=O)c1NC(=O)c1ccc(F)cc1 9518265 MKIYSQKMTUVRJH-UHFFFAOYSA-N 461.519 2.661 0 40 JFAB C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)Nc2ccc(N3CCCCC3)cc2)C1=O 9647878 MKVZJFOIARBPSG-XMMPIXPASA-N 450.495 2.811 0 40 JFAB Cn1c(=O)c2c(ncn2CC(=O)Nc2nc(-c3ccc(Cl)cc3Cl)cs2)n(C)c1=O 9715626 XSGOTQGMNMYOQX-UHFFFAOYSA-N 465.322 2.503 0 40 JFAB CC(=O)Nc1nonc1-c1nnc(SCC(=O)Nc2nc(-c3ccccc3)cs2)n1C 9878231 LAICEDMOMACMNA-UHFFFAOYSA-N 456.513 2.678 0 40 JFAB Cc1ccc(C(=O)O[C@H](C(=O)NCc2ccccn2)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1 9973713 FSQXFFWZISBWEX-FCHUYYIVSA-N 476.485 2.850 0 40 JFAB O=C(C1CCN(S(=O)(=O)c2cccs2)CC1)N1CCC[C@@H](c2nnc3n2CCCCC3)C1 11547030 RBPQFBNMRSDZEL-GOSISDBHSA-N 477.656 2.873 0 40 JFAB Cc1ccc(NC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1S(=O)(=O)N(C)C 12580994 PTLPQHVCEVUZIV-UHFFFAOYSA-N 477.564 2.569 0 40 JFAB CCOC(=O)c1c(NC(=O)CSc2nnnn2C[C@H]2CCCO2)sc2c1CC[C@@H](C)C2 12817929 BAJUDFWZWSDBNV-CHWSQXEVSA-N 465.601 2.946 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)Nc3ccccc3C(C)=O)CC2)cc1 12997780 ZJDOLHKDWNVSEM-KRWDZBQOSA-N 488.562 2.869 0 40 JFAB CCN(C(=O)CSc1nc2cc(Cl)ccc2c(=O)n1C(C)C)[C@@H]1CCS(=O)(=O)C1 13127388 JLTAPXCPPNWUHV-CQSZACIVSA-N 458.005 2.759 0 40 JFAB CCOC(=O)CN(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCCC1)c1ccc(C)cc1 13507888 WDXPLJAFQCPLJF-XMMPIXPASA-N 483.565 2.900 0 40 JFAB COc1ccc(-c2n[nH]c(SCC(=O)N(C3CCCCC3)[C@@H]3CCS(=O)(=O)C3)n2)cc1 14016502 DEKPEOVGDULHSN-QGZVFWFLSA-N 464.613 2.921 0 40 JFAB Cn1cc(S(=O)(=O)N2CCN(Cc3c(-c4ccccc4)[nH]c4ccccc34)CC2)cc1C(N)=O 14282522 GQLOLKACVIMSFA-UHFFFAOYSA-N 477.590 2.779 0 40 JFAB CCCCN(C(=O)[C@@H]1CC(=O)N(c2cccc(SC)c2)C1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 14720267 ZNQBZEZYBVDKOK-MRXNPFEDSA-N 487.626 2.683 0 40 JFAB Cc1ccc2nc(N3CCN(C(=O)c4ccc(S(=O)(=O)N5CCOCC5)cc4)CC3)sc2c1 15882382 JIBQYBPOEDXKBU-UHFFFAOYSA-N 486.619 2.588 0 40 JFAB COc1cc(NC(=O)[C@H]2[C@H]3C=C[C@]4(CN(CCc5ccccc5)C(=O)[C@H]24)O3)cc(OC)c1OC 15905583 UCKGLQDSYJPQMF-IBBRUMHXSA-N 464.518 2.676 0 40 JFAB COc1cc(CCC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc(OC)c1OC 16025010 IEPQTENLFFCEMX-UHFFFAOYSA-N 472.523 2.875 0 40 JFAB COc1ccc(N2C[C@H](C(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)CC2=O)c(OC)c1 16043928 SMXGRHLHMHUZLT-OAHLLOKOSA-N 478.471 2.819 0 40 JFAB Cc1ccc(CNC(=O)Cn2c(CO)cnc2SCC(=O)Nc2ccc3c(c2)OCCO3)cc1 17041448 VYPUPWNNCWDNOO-UHFFFAOYSA-N 482.562 2.502 0 40 JFAB CCOC(=O)C1=C(COC(=O)CNC(=O)c2ccc(Cl)c(Cl)c2)NC(=O)N[C@@H]1c1ccco1 18278853 NPSMKHLHTHLHTF-GOSISDBHSA-N 496.303 2.731 0 40 JFAB CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3CCOC)N3CCN(c4ccccc4)CC3)cc2c1 19972941 IOUZVTVUUHKKGA-DEOSSOPVSA-N 473.581 2.635 0 40 JFAB COc1cc2[nH]c(=O)n(Cc3ccc(C(=O)NCc4cccs4)cc3)c(=O)c2cc1OC 23126510 RCEGZLVVKHWSPM-UHFFFAOYSA-N 451.504 2.747 0 40 JFAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)c1cccc(I)c1 24069795 XNXFGCDSLYXJNG-INIZCTEOSA-N 487.363 2.736 0 40 JFAB Cc1ccc(OCCN2CCN(C(=O)CCNS(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 28393470 LGVMVXADMPRMIH-UHFFFAOYSA-N 466.003 2.540 0 40 JFAB O=C(OCc1nnsc1Cl)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1 32776015 HJRRDZXSLIAXAT-UHFFFAOYSA-N 487.003 2.560 0 40 JFAB COc1ccc(CCN[C@@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1OC 36601352 OMENTCHNCFBYCH-OFNKIYASSA-N 495.663 2.773 0 40 JFAB CN(C)S(=O)(=O)c1cccc(COC(=O)[C@@H]2CSCN2c2ccc(C(F)(F)F)cn2)c1 40556237 CZNAITROQMWOAT-INIZCTEOSA-N 475.514 2.973 0 40 JFAB COc1cc2cc(CN(Cc3ccccc3)Cc3nnnn3C[C@@H]3CCCO3)c(=O)[nH]c2cc1OC 57640369 WSFYINNQQYFMCQ-NRFANRHFSA-N 490.564 2.913 0 40 JFAB CC(=O)c1ccc(N2CCN([C@@H](C)C(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)CC2)cc1 58159635 JGTXCXBOUAIXRA-SFHVURJKSA-N 472.611 2.597 0 40 JFAB CC(=O)Nc1ccc(NC(=O)Cn2ncn3nc(-c4ccc(Br)cc4)cc3c2=O)cc1 67208296 CAVKKFVOHQWPJL-UHFFFAOYSA-N 481.310 2.918 0 40 JFAB CNS(=O)(=O)c1ccc(S(C)(=O)=O)c(Nc2cc(Nc3ccc4c(c3)CCC4)ncn2)c1 204194287 LPRSMIDGUMRXBW-UHFFFAOYSA-N 473.580 2.764 0 40 JFAB CCCC(=O)N(Cc1ccc(OC)cc1)[C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1 223270279 WTIPGZOGOYWTPB-VWLOTQADSA-N 467.610 2.884 0 40 JFAB C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N(C)Cc1nc(-c2cccs2)no1 223574557 NHEBKKDNZFHTHK-CYBMUJFWSA-N 450.542 2.620 0 40 JFAB COCCCNC(=O)c1ccccc1NC(=O)CN(Cc1ccccc1Cl)S(C)(=O)=O 224382385 YBDIBPYETHKWPS-UHFFFAOYSA-N 467.975 2.507 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)N[C@@H](C)c1ccc(F)cc1 224482960 RQVSYZXNVQHIRJ-INIZCTEOSA-N 450.532 2.665 0 40 JFAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(C)(=O)=O 225681399 NCPLPQMYZIEVLH-GOSISDBHSA-N 463.575 2.781 0 40 JFAB CC[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)c1ccc(S(C)(=O)=O)cc1 260907993 VVGUMABBPYFCEO-LAUBAEHRSA-N 482.599 2.897 0 40 JFAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1)c1ccc(F)c(Cl)c1 408628117 UMBGNLDKSCOPBB-HNNXBMFYSA-N 483.949 2.793 0 40 JFAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3cccc(C)c3)C2)cc1 408658883 RTIUODNCLXGWJH-HXUWFJFHSA-N 495.532 2.627 0 40 JFAB CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)Cc3c(C)n[nH]c3C)CCO2)C1=O 643556371 JZUWOJHTOBNVIU-SANMLTNESA-N 468.598 2.821 0 40 JFAB Cc1ccc(=O)n(CC(=O)N2CCC3(CCCCc4ccccc4OC[C@@H]4CCCN4C3=O)CC2)n1 643557086 BAWZSPAVLAPQKP-QHCPKHFHSA-N 492.620 2.957 0 40 JFAB O=C1CN2CCN(C(=O)CC(F)(F)F)C[C@@H]2COc2ccc(-c3cccnc3F)cc2N1 1772594556 LHONCDJTGLNALV-CQSZACIVSA-N 452.408 2.684 0 40 JFAB CC(=O)N[C@@H]1C(=O)N=C(SCC(=O)Nc2cccc3ccccc23)N(c2ccccc2)C1=O 2769080 HUEJJZIAFNYHLT-OAQYLSRUSA-N 460.515 2.946 0 40 JFAB CCCCCn1c(=O)[nH]c2cc(C(=O)NCCCN3CCN(c4ccc(F)cc4)CC3)ccc2c1=O 4766583 SJJIYVHQAFQICF-UHFFFAOYSA-N 495.599 2.961 0 40 JFAB COC(=O)c1ccccc1NC(=O)O[C@@H]1CO[C@@H]2[C@@H](Nc3nccc(C(C)(C)C)n3)CO[C@H]12 5434018 NNEBMWCKKUYDDL-QFHJOOASSA-N 456.499 2.756 0 40 JFAB biogenic,in-vitro CCC[C@H](C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccccc1)C1CCCC1 6550920 IWFFZCQQXRWIPL-OAQYLSRUSA-N 461.584 2.814 0 40 JFAB Cn1nc(C2CC2)c2c(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc(C3CC3)nc21 8782504 OUZFBFNOFLHPHF-UHFFFAOYSA-N 481.578 2.996 0 40 JFAB COc1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1S(=O)(=O)N1CCCCC1 9063791 JUXIETFPRGYDRJ-UHFFFAOYSA-N 461.559 2.971 0 40 JFAB C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)c3nn(-c4ccccc4)ccc3=O)cc2)C1 9129655 SAKGQONQGATDLO-QGZVFWFLSA-N 452.536 2.905 0 40 JFAB COc1ccccc1C(=O)COC(=O)c1cc(S(=O)(=O)N(C)OC)ccc1Br 9253272 LWIWCLRUFPJYDB-UHFFFAOYSA-N 472.313 2.679 0 40 JFAB O=C(COc1ccccc1)Nc1ccc(S(=O)(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1 9391655 YTZHNUPTEJUHEE-MOPGFXCFSA-N 479.558 2.674 0 40 JFAB COc1ccc(C)cc1NC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 9491302 BJTLWJDLPAILNG-UHFFFAOYSA-N 459.568 2.564 0 40 JFAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1 9510223 ISSOZLYJIYYQBF-UHFFFAOYSA-N 477.583 2.823 0 40 JFAB CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)cc1 9525879 UXQDFBVTOJZXLX-QGZVFWFLSA-N 454.479 2.797 0 40 JFAB COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)[nH]2)cc1S(=O)(=O)N1CCCCC1 9713928 CRAIIGAFAMEXQW-UHFFFAOYSA-N 488.591 2.837 0 40 JFAB CC1(C)Cc2c(sc3c2c(=O)n(Cc2nnc(S)o2)c(=O)n3Cc2ccccc2)CO1 12390834 QWDBVBOMLSFQQS-UHFFFAOYSA-N 456.549 2.844 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CN1c2cccc3cccc(c23)S1(=O)=O 12622086 SPMGSMZKBQWHII-UHFFFAOYSA-N 459.549 2.546 0 40 JFAB O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1)N1CCCCCC1 12775812 ODEFLGMBYOKCRR-UHFFFAOYSA-N 478.840 2.811 0 40 JFAB O=S(=O)(c1cccc(Br)c1)N1CCN(Cc2nc(-c3ccco3)no2)CC1 12795179 XBJQBLZYGMKODN-UHFFFAOYSA-N 453.318 2.599 0 40 JFAB COCC(=O)N1CCC[C@@H](c2nc(O)c3nnn(Cc4c(Cl)cccc4Cl)c3n2)C1 13083613 NDGVXDUOXBAZHP-LLVKDONJSA-N 451.314 2.634 0 40 JFAB O=C(CSc1nnc(-c2cccnc2)n1C1CC1)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 13163770 LCQRERDQLCSRGK-LJQANCHMSA-N 469.592 2.987 0 40 JFAB CCN(C(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 14584121 JQTYNUFWZYGDLE-UHFFFAOYSA-N 491.592 2.638 0 40 JFAB COc1ccc(C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1S(=O)(=O)N1C[C@@H](C)C[C@H](C)C1 15567615 CVUGOZRISNSTDP-KBPBESRZSA-N 458.540 2.784 0 40 JFAB CCN(CC)S(=O)(=O)c1cc(C(=O)N2C[C@H](C(=O)NC)Oc3ccccc32)ccc1Cl 15616874 ZLCJQEUOAODNBV-GOSISDBHSA-N 465.959 2.524 0 40 JFAB C[C@H](C(=O)NC(C)(C)C)N(C(=O)C[S@@](=O)CC(=O)Nc1ccc(F)cc1)c1ccccc1F 19941170 MJSKOPZZJSOIHF-RQOHWKINSA-N 479.549 2.988 0 40 JFAB COc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)cc1F 20107735 UCLNHMGUULSLNZ-UHFFFAOYSA-N 458.533 2.818 0 40 JFAB NS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)O[C@H](C(=O)c2ccccc2)c2ccccc2)c1 22176163 GMHPWGWILPJQEX-DEOSSOPVSA-N 480.542 2.952 0 40 JFAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3cccc4ccccc34)CC1)n2Cc1ccccc1 22855259 XJKWCUXGYAWWOC-UHFFFAOYSA-N 480.572 2.947 0 40 JFAB COc1ccc([C@H](c2nnnn2C[C@@H]2CCCO2)N2CCN(Cc3ccccc3)CC2)c(OC)c1 22928987 XUWLABZHTDDFAM-WIOPSUGQSA-N 478.597 2.777 0 40 JFAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)COC(=O)c1ccccc1SCC(=O)N(C)C 23328963 MRSGRVGROMVFTI-HNNXBMFYSA-N 455.536 2.788 0 40 JFAB Cc1ccc(-c2nnc(-c3ccc(C(=O)N4CCN([C@@H]5CCS(=O)(=O)C5)CC4)cc3)o2)cc1 23936340 NDAPUXFCSZIEHD-OAQYLSRUSA-N 466.563 2.657 0 40 JFAB C[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1CCN(Cc2nc(N)c3ccccc3n2)CC1 24867748 PDKYCOGRVFNHAD-SFHVURJKSA-N 474.609 2.972 0 40 JFAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)CNC(=O)c2ccncc2)ccc1C 32831308 MCXDGCQJJAAVIX-UHFFFAOYSA-N 454.508 2.568 0 40 JFAB C[C@@H](C(=O)N1CCN(Cc2csc(-c3ccccc3)n2)CC1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 40037489 BVFSKNVLRRECDX-DZFGPLHGSA-N 464.591 2.794 0 40 JFAB COC(=O)C1=C(CN2CCCN(C(=O)OC(C)(C)C)CC2)NC(=O)N[C@@H]1c1ccc(C)cc1 51318427 BBCZYSQFWSYXOP-HXUWFJFHSA-N 458.559 2.719 0 40 JFAB Cc1ccc(Cn2c(N3CCN(Cc4c(F)cccc4Cl)CC3)nc3c2c(=O)[nH]c(=O)n3C)cc1 56952672 GYRAAANEKPVJMB-UHFFFAOYSA-N 496.974 2.895 0 40 JFAB CC(=O)Nc1ccc2c(COC(=O)c3ccc4c(c3)C[C@@H](C)N4S(C)(=O)=O)cc(=O)oc2c1 57717681 SXSSZMQSMPTRAM-CYBMUJFWSA-N 470.503 2.819 0 40 JFAB CC(=O)Nc1ccc(N2C[C@@]34C=C[C@H](O3)[C@H](C(=O)NCCc3c[nH]c5ccccc35)[C@H]4C2=O)cc1 103690972 KSIUKGHMZRYBIB-IPVQETTRSA-N 470.529 2.772 0 40 JFAB CS(=O)(=O)N1C[C@@H](C(=O)NCC2(c3ccccc3)CCOCC2)Oc2ccc(Cl)cc21 222744910 MVPHCTNIQPDDQE-FQEVSTJZSA-N 464.971 2.732 0 40 JFAB COc1ccc(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1 224494784 GSCKHUDFWNXNOU-FQEVSTJZSA-N 489.638 2.693 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCCCN1CCCCC1 224599148 ZKWFTYBZZRQDTL-UHFFFAOYSA-N 451.633 2.795 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C 224696969 WFRNUBIRQPXIAN-IBGZPJMESA-N 492.617 2.690 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 224718328 TVDWFUKWBAMGFL-GOSISDBHSA-N 463.575 2.844 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C 224729968 LJHBWXIIJKBEQB-LJQANCHMSA-N 492.617 2.690 0 40 JFAB COc1ccc(OC[C@@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1 225484820 VKHPKDQUHDMOIW-MRXNPFEDSA-N 450.532 2.819 0 40 JFAB CNc1cc([C@@]2(C)CCCN(C(=O)c3cccc(OCCN4CCOCC4)c3)C2)nc(C)n1 257203061 AONAARNRHQPARU-VWLOTQADSA-N 453.587 2.732 0 40 JFAB COc1ccccc1CC(=O)N1CC[C@H](Oc2ccccc2)[C@@H](CC(=O)N2CCOCC2)C1 257315214 VAKKHYYDKLENBV-URXFXBBRSA-N 452.551 2.783 0 40 JFAB COc1cccc(CN(C(=O)CN(c2ccccc2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1 260875612 GSBUAVNQFDZHBU-LJQANCHMSA-N 475.611 2.651 0 40 JFAB COc1cccc(-n2nccc2-c2nc(C(=O)N3CCN(c4ccncc4)CC3)c3cnccn23)c1 306143243 XWYKPFQOLVCAAC-UHFFFAOYSA-N 480.532 2.948 0 40 JFAB COCCCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(C)c(C)c3)cc2)C1 408614869 IYRMAGNNNAIKBF-LJQANCHMSA-N 453.539 2.827 0 40 JFAB C[C@H](O)CNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cccc(C(F)(F)F)c3)cc2)C1 408615947 URNZGAHSGJBRLD-LSDHHAIUSA-N 479.455 2.573 0 40 JFAB O=C1CCCCN1CCCOc1ccc(CN2CC[C@H](O)[C@@](O)(COc3ccc(F)cc3)C2)cc1 585282124 YADZTLNYZOBLGX-BDYUSTAISA-N 486.584 2.984 0 40 JFAB COc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)NCc3ccccc3)cc2c1 880008 DOAADJXGEZHGFS-UHFFFAOYSA-N 466.607 2.746 0 40 JFAB CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(N(C)C)cc2)c2c(n(C)c(=O)n(C)c2=O)N1 959870 MCNITFHIYJQSDS-NRFANRHFSA-N 460.534 2.725 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(I)cc2)cc1 2646714 FRIPUPXLEJXSNC-UHFFFAOYSA-N 487.319 2.509 0 40 JFAB CCN(CC(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1)CC(=O)Nc1ccccc1C(F)(F)F 3345410 FXYBETAIXGIVSE-UHFFFAOYSA-N 486.516 2.855 0 40 JFAB O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)Nc1cccc2ccccc12 3525610 ROKIEECABNJDGV-UHFFFAOYSA-N 472.494 2.795 0 40 JFAB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(I)c(O)c(OC)c2)C1=O 8396435 FFLKWMUNLOTVOP-KEXZDQNZSA-N 463.249 2.603 0 40 JFAB Cc1ccc(-c2nc(N3CCN(S(=O)(=O)c4ccc5c(c4)N(C)C(=O)CO5)CC3)cs2)cc1 8782750 DNCWQRBNJUKMPZ-UHFFFAOYSA-N 484.603 2.985 0 40 JFAB CCOc1ccc(N(C(=O)c2ccncc2)S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1 8834601 WKWDFHRFLXSQBW-UHFFFAOYSA-N 453.476 2.961 0 40 JFAB COc1ccc(CNC(=O)CN(C(=O)CCC(=O)Nc2ccccn2)c2ccc3c(c2)OCO3)cc1 8994772 ATQFSRZEHFRKLJ-UHFFFAOYSA-N 490.516 2.887 0 40 JFAB COc1cc(CNCCNC(=O)c2nonc2N)cc(Br)c1OCc1ccccc1F 9194416 HULPPNKHOAUKCC-UHFFFAOYSA-N 494.321 2.661 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)CCCCCn1nnc2ccccc2c1=O 9306143 YOHGVIZQUZXUQG-UHFFFAOYSA-N 454.483 2.794 0 40 JFAB COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2CCO[C@H]3c2ccc(OC)cc2OC)cc1 9347971 ZGCHXTCNQGBMPS-DEOSSOPVSA-N 477.517 2.851 0 40 JFAB CSCC[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)NCc1ccc2c(c1)OCO2 9410941 KGBGEZSIRGTCGA-KRWDZBQOSA-N 467.551 2.733 0 40 JFAB CC(C)c1nc2sc3c(=O)n(CC(=O)N4CCOCC4)cnc3c2c2c1COC(C)(C)C2 9422683 YJQPEZSSBKKJGL-UHFFFAOYSA-N 456.568 2.840 0 40 JFAB C[C@H]1CCCCN1C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1 9562490 KATBRNRPPZHQQX-FQEVSTJZSA-N 485.606 2.755 0 40 JFAB COc1ccc(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)cc1OC 9581195 HBNBHOQSSQEISL-UHFFFAOYSA-N 489.594 2.506 0 40 JFAB Cc1ccc2c(COC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3F)cc(=O)oc2c1C 9633121 IZJQKVSOGBBXTD-UHFFFAOYSA-N 475.494 2.927 0 40 JFAB Cn1cc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c2[nH]c(=O)n(-c3ccccc3)c(=O)c21 9651331 RGWRNCDAQMNZNV-UHFFFAOYSA-N 463.925 2.633 0 40 JFAB CCOC(=O)C1=C(N)Oc2cc(C)n(C)c(=O)c2[C@@]12C(=O)N(Cc1cccc(C)c1)c1ccccc12 9742998 GDKDCUOSDFJPOS-MUUNZHRXSA-N 485.540 2.961 0 40 JFAB CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1OS(=O)(=O)c1ccc(F)cc1F 9761700 VMRBMIXHXKDJJH-UHFFFAOYSA-N 450.419 2.764 0 40 JFAB COc1ccc(-n2c(C)cn3c4c(=O)n(Cc5ccc(C)cc5)c(=O)n(C)c4nc23)c(OC)c1 9829397 XQWNYDXZHYLFSV-UHFFFAOYSA-N 459.506 2.821 0 40 JFAB COc1ccc(Nc2ccccc2NC(=O)CCCn2cnc3c2c(=O)n(C)c(=O)n3C)cc1 9871993 ZUAYKIXZLLZNKQ-UHFFFAOYSA-N 462.510 2.605 0 40 JFAB CC(C)C[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)C1=O 9909789 VKALYDFKDDGSEX-RUZDIDTESA-N 498.605 2.903 0 40 JFAB CCN1CCN(c2ccc(NC(=O)c3ccc(S(=O)(=O)NC[C@H]4CCCO4)cc3)cc2)CC1 11951998 DEHNVIIYRHLRBG-JOCHJYFZSA-N 472.611 2.538 0 40 JFAB Cc1ccccc1Cn1cnc2c(cnn2CCNC(=O)/C=C\c2ccc3c(c2)OCO3)c1=O 12072142 JUDNBUOLIDVRLG-CLFYSBASSA-N 457.490 2.508 0 40 JFAB CCC(C)(C)NC(=O)[C@@H]1N(C2CCCC2)C(=O)[C@H]2[C@@H](C(=O)NCc3cccs3)[C@H]3C=C[C@]21O3 12645291 OFTGLLBKGULVDB-VVIUBNQASA-N 471.623 2.762 0 40 JFAB O=C(c1cc(=O)c2cc(Cl)ccc2o1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 12785674 ZLAUNOASDAROSA-OAQYLSRUSA-N 454.866 2.571 0 40 JFAB O=C1C[C@@H](C(=O)N2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)c2ccccc2N1 12935955 GZBDDPNBJIZDOK-CQSZACIVSA-N 468.362 2.952 0 40 JFAB CCOc1cc(C(=O)N(C[C@@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)cc(OCC)c1OCC 13095703 YFJRPFMFUVWYRI-ROUUACIJSA-N 455.573 2.691 0 40 JFAB COCCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NCc1ccco1)c1ccc(C)cc1 13502497 FTOQTNVCCCDEOJ-XMMPIXPASA-N 461.522 2.865 0 40 JFAB CC(C)[C@H](C(=O)NC(C)(C)C)N(C[C@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1 13503188 RFWUPMPINOMTED-YLJYHZDGSA-N 488.050 2.565 0 40 JFAB COCCNC(=O)[C@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1cccc(OC)c1 13508470 VYUJZHMQVKKTPW-QHCPKHFHSA-N 463.494 2.570 0 40 JFAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)c1cc(Cl)c2c(c1)OCCCO2 14228614 SPLLCYSLWULRPW-MRXNPFEDSA-N 467.975 2.946 0 40 JFAB COc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1OC 14604398 HRKIIORSFCIMLJ-UHFFFAOYSA-N 458.458 2.869 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(NC(=O)c2ccco2)cc1 14844581 QFIOGNBUOJAGFR-UHFFFAOYSA-N 485.518 2.814 0 40 JFAB COc1ccc(S(=O)(=O)NC[C@H]2CCC[C@H](CNS(=O)(=O)c3ccc(OC)cc3)C2)cc1 16217315 DGRSCYILIRXJDC-ROUUACIJSA-N 482.624 2.767 0 40 JFAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)N[C@@H]1c1cccc(Cl)c1 20801627 ZXGNTUJHCMVOBF-FGZHOGPDSA-N 498.967 2.593 0 40 JFAB O=C([C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1)N1CCN(Cc2ccccc2)CC1 22246264 CIWSLLBPEMXLBN-VWLOTQADSA-N 463.603 2.921 0 40 JFAB CC(C)CNC(=O)CN1CCN(CC(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)CC1 22784096 CIOSJVFTNAXFIC-UHFFFAOYSA-N 474.609 2.868 0 40 JFAB COc1cc(C)c(CN2CCN(CC(=O)Nc3ccccc3C(=O)NC3CC3)CC2)cc1OC 22799703 FAZZQHDUNDCHCP-UHFFFAOYSA-N 466.582 2.661 0 40 JFAB CN1C(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc54)cc3)cc2C1=O 23203356 MTFOHKCKBKVCOU-UHFFFAOYSA-N 461.499 2.916 0 40 JFAB O=C(OCC(=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1)c1cc(Br)ccc1O 25018123 BROXGRNKQKJQNH-HNNXBMFYSA-N 468.325 2.532 0 40 JFAB O=C(NC(=S)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1c(F)c(F)c(F)c(F)c1F 25285468 ZMNWTOPUYUBASR-UHFFFAOYSA-N 473.423 2.943 0 40 JFAB C[C@@H](OC(=O)c1ccccc1SC[C@@]1(C)NC(=O)NC1=O)C(=O)N(C)Cc1cccc(F)c1 28802994 LZEAUEORDXJXHZ-QKFKETGDSA-N 473.526 2.720 0 40 JFAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cn([C@@H](C)C(=O)OC)c4ccccc34)C2=O)o1 33562098 BNIGIQVVXDNTQG-NWRYFCBHSA-N 451.435 2.848 0 40 JFAB COc1ccc(CNC(=O)[C@@H]2[C@@H]3C(=O)N(CCC(C)C)[C@@H](C(=O)NC(C)(C)C)[C@]34C=C[C@@]2(C)O4)cc1 33939998 LXOPWKWDGZDGIV-FDJKWIMSSA-N 497.636 2.813 0 40 JFAB CC[C@H](C)c1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1 44980774 BSISQFZRTWFLGS-KRWDZBQOSA-N 480.608 2.667 0 40 JFAB CC(=O)Nc1cccc(NC(=O)Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3ccccc32)c1 51357894 MNHDONDGEVURHH-UHFFFAOYSA-N 460.465 2.948 0 40 JFAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccccc3F)CC1)n2Cc1cccc(Cl)c1 56952760 KXTWZDGPSJTJGR-UHFFFAOYSA-N 482.947 2.586 0 40 JFAB COc1cc(NC(=O)CN2C(=O)[C@H]3CCCCN3C(=O)c3ccccc32)cc(OC)c1OC 79491855 FTIIRTREEGQSOZ-GOSISDBHSA-N 453.495 2.692 0 40 JFAB CCOc1ccc(N2C(=O)[C@@H]3N=NN(Cc4nc(-c5ccc(OC)c(OC)c5)no4)[C@H]3C2=O)cc1 101272691 DEHDTLGJELHDDF-WOJBJXKFSA-N 478.465 2.646 0 40 JFAB C[C@]12CC[C@H](OC(=O)CCC(=O)O)C[C@H]1CC[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@]12O 118918014 DCFUKJVLJQIHDB-WLQBUHNJSA-N 490.593 2.991 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O 222416401 NBZDLZZQURDBRE-MRXNPFEDSA-N 496.427 2.687 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 222605957 MVHXQWOCXKEJML-KRWDZBQOSA-N 471.554 2.908 0 40 JFAB COC(=O)[C@H]1CN(C(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c2ccccc2O1 222750328 DHIDUWIZYFOHOY-JOCHJYFZSA-N 488.562 2.597 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 223718690 UYRKHUQOALQKQL-INIZCTEOSA-N 491.997 2.818 0 40 JFAB COc1ccc(CN(C)C(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1OC 223788243 YKXVRFQHKAFMHM-UHFFFAOYSA-N 478.567 2.680 0 40 JFAB COc1ccc(CNC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(C(C)(C)C)ccc3O2)cc1OC 224490948 CLUQEDCQMVAKMA-OAQYLSRUSA-N 462.568 2.845 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 224717454 GDOWFDIRHRUJQL-IBGZPJMESA-N 475.611 2.713 0 40 JFAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 225087948 RNODRFKJOBBSJH-OAQYLSRUSA-N 463.575 2.925 0 40 JFAB CN(c1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@@H](C3=CCCN=C3)C2)cc1)S(C)(=O)=O 226615263 AAYVTRAWKORCAY-JOCHJYFZSA-N 472.592 2.651 0 40 JFAB COC(=O)[C@@H]1[C@H]2C(Cl)=C[C@@]3([C@@H]1C(=O)OC)[C@H]1Cc4ccc(OC)c5c4[C@@]3(CCN1C)[C@]2(C)O5 253505585 XZOGQYPZQYHJLG-MUWPBIIRSA-N 473.953 2.675 0 40 JFAB biogenic,in-vitro Cc1ccc(NC(=O)c2cccc([C@H]3CCCN3C(=O)CCn3c(C)cc(O)cc3=O)n2)nc1 257202706 AMYJAOCHYKBAQA-OAQYLSRUSA-N 461.522 2.967 0 40 JFAB CC(=O)N1CCN(CC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)C[C@H]1c1ccc(C(F)(F)F)cc1 257259789 LAACHVPTRUCAPK-NRFANRHFSA-N 489.498 2.740 0 40 JFAB C[C@]12C[C@@H](c3ccccc3)C[C@](CO)(CC[C@@H](NC(=O)c3cccc4c3OCCO4)[C@@H]1O)O2 257297678 RILUDBNFNJGSSA-UPHSLPBVSA-N 453.535 2.795 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccc(Cl)cc43)c(=O)n2[C@@H]1c1cccs1 409109557 HERUQFHJECSKOV-FXBHHXAOSA-N 485.974 2.836 0 40 JFAB Cc1cc(Nc2ncc(-c3ccccc3)s2)nc(C2CCN(C(=O)CN3CCNC(=O)C3)CC2)n1 585263235 QZPPMKZITIOUMQ-UHFFFAOYSA-N 491.621 2.790 0 40 JFAB COc1cc(CN2CCOC[C@](O)(COc3ccc(C)cc3)C2)ccc1OCCn1cccn1 585274479 YKTDQXTVDBDVGL-SANMLTNESA-N 467.566 2.921 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OC)c(=O)n2[C@H]1c1ccccc1 628801 MPYOCIXDVRABRQ-PHJXOXRPSA-N 464.543 2.816 0 40 JFAB COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc(OC)c(OC)c(OC)c3)cc2)ncn1 945496 YYMHEDAVCUMJLX-UHFFFAOYSA-N 474.495 2.564 0 40 JFAB O=C(NC1CCCCC1)NS(=O)(=O)c1ccc(CCNC(=O)c2cccc3c2OCC3)cc1 1567264 RNQMWIVFHOCVMM-UHFFFAOYSA-N 471.579 2.915 0 40 JFAB Cc1c(NC(=O)[C@@H](C)OC(=O)[C@H]2CCCN2C(=O)c2cccs2)c(=O)n(-c2ccccc2)n1C 3296502 VKASNQMPEAQOHF-SJLPKXTDSA-N 482.562 2.721 0 40 JFAB COC(=O)c1ccc(COC(=O)c2cc(S(=O)(=O)NC(C)C)ccc2Br)o1 3379850 IFONVTZMUDNAGS-UHFFFAOYSA-N 460.302 2.872 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)cc1 3426658 MXFOSUWRPVTSGB-UHFFFAOYSA-N 479.864 2.865 0 40 JFAB COc1ccc(CCNC(=O)CN2C(=O)N[C@@](C)(c3cccc(Br)c3)C2=O)cc1OC 3593413 FINSALHBIRNYGZ-QFIPXVFZSA-N 490.354 2.592 0 40 JFAB O=C(COC(=O)CNS(=O)(=O)c1ccc(Br)cc1Cl)Nc1ccccc1 8823950 CGLCVZCWQFCUBB-UHFFFAOYSA-N 461.721 2.563 0 40 JFAB CCOc1ccc(N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3)CC2=O)cc1 9191217 SNCICJXJOUHERS-UTKZUKDTSA-N 487.578 2.534 0 40 JFAB CSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)n1 9431720 JUFSDFYSTKUOEP-VXGBXAGGSA-N 456.977 2.902 0 40 JFAB C[C@@H](NC(=O)CN1C(=O)N[C@@](C)(c2ccc(OC(F)F)cc2)C1=O)c1ccc2c(c1)OCCO2 9465913 AMRRHWPDDHLCHK-ZLOXQWCVSA-N 475.448 2.704 0 40 JFAB Cc1onc(-c2ccccc2Cl)c1C(=O)OCC(=O)NN1C(=O)N[C@@](C)(c2ccccc2)C1=O 9547104 JGZRMSOCSRMIHK-QHCPKHFHSA-N 482.880 2.959 0 40 JFAB COCCn1/c(=N/C(=O)c2cccc(C(F)(F)F)c2)sc2cc(S(N)(=O)=O)ccc21 9723358 ZHBDSXVPGHVODB-QJOMJCCJSA-N 459.471 2.757 0 40 JFAB CCOc1ccc(-n2nnc3c(N4CCN(C(=O)c5ccccc5OCC)CC4)ncnc32)cc1 9851315 NBCZENCJTHPUGN-UHFFFAOYSA-N 473.537 2.970 0 40 JFAB COc1ccc(OCCCN2C(=O)[C@@]3(SC(NC(C)=O)=NN3C(C)=O)c3cc(C)ccc32)cc1 9925763 TXEMVFDDGRESST-DEOSSOPVSA-N 482.562 2.975 0 40 JFAB CCOC(=O)c1c(CC(C)C)csc1NC(=O)COC(=O)CN1C(=O)NC(CC)(CC)C1=O 9962982 GDZPEKKEJDUECO-UHFFFAOYSA-N 481.571 2.716 0 40 JFAB COCCN(CC(=O)Nc1sc2c(c1C(N)=O)CCC2)Cc1nnc(-c2cccs2)o1 10022209 REKISDFZTIFTRZ-UHFFFAOYSA-N 461.569 2.534 0 40 JFAB CCN(CC)C(=S)S[C@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 10153822 ZCLZNVMTJDYEMR-CYBMUJFWSA-N 453.615 2.964 0 40 JFAB COc1cccc(NC(=O)[C@H](OC(=O)c2cc(S(N)(=O)=O)ccc2OC)c2ccccc2)c1 10453038 ROYOUNZIBYAGNE-OAQYLSRUSA-N 470.503 2.888 0 40 JFAB C[C@H](OC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)Nc1ccc(Cl)cn1 10773075 XGQJCXBRSFNZPZ-KBPBESRZSA-N 469.922 2.845 0 40 JFAB O=C(COC(=O)c1sccc1S(=O)(=O)N1CCCCC1)NCCc1c[nH]c2ccccc12 10841461 IZRHGADHOOJQHE-UHFFFAOYSA-N 475.592 2.920 0 40 JFAB O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)NCc1ccccc1CN1CCOCC1 12789742 CBEYUIJJUYCYPB-UHFFFAOYSA-N 485.650 2.942 0 40 JFAB O=S(=O)(Cc1ccccc1)N1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1 12817431 RMNVPFVTABQNIP-UHFFFAOYSA-N 493.832 2.939 0 40 JFAB CSCC[C@@H](NC(=O)c1ccco1)C(=O)NCC(=O)Nc1ccc(Br)cc1C 14119112 FJMQGDIJSXQZHN-OAHLLOKOSA-N 468.373 2.957 0 40 JFAB CN(C)CCn1c2c(c(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)nc1=O)CCC2 15823743 LYXMEPBVFIROKA-UHFFFAOYSA-N 456.490 2.923 0 40 JFAB CCOC(=O)c1ccccc1NC(=O)Cn1c(=O)n(Cc2ccc(C)cc2)c(=O)c2ncccc21 17306731 GXOWGSIAFNHZOM-UHFFFAOYSA-N 472.501 2.730 0 40 JFAB COC(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2S(=O)(=O)N2CCCC2)cc1 19935369 AJAQHZJFEOOUJF-UHFFFAOYSA-N 452.916 2.929 0 40 JFAB CCOC(=O)C1=C(CS(=O)(=O)c2ccc(C)cc2)NC(=O)N[C@H]1c1ccc(F)c(F)c1 20328469 JJQXUEVRMQOCIC-IBGZPJMESA-N 450.463 2.918 0 40 JFAB COc1cccc(CNC(=O)COc2cc(C)nc(N3CCN(c4ccccc4)CC3)n2)c1OC 21360979 MLSNUSUOPVYEJU-UHFFFAOYSA-N 477.565 2.824 0 40 JFAB 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NC(=O)c1cc(NC(=O)/C=C/c2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)cc(C(N)=O)c1 9315990 RVJSUUUVMUATFD-JXMROGBWSA-N 498.948 2.991 0 40 JFAB CCCCn1c(N)c(N(Cc2ccccc2)C(=O)CN2CCCc3ccccc32)c(=O)[nH]c1=O 9469979 VPGCEBGSVJKGKN-UHFFFAOYSA-N 461.566 2.905 0 40 JFAB C[C@H](NC(N)=O)C(=O)Nc1ccc(Cl)c(S(=O)(=O)Nc2ccc(Br)cc2)c1 9492899 RAKYULXOIJWUAI-VIFPVBQESA-N 475.752 2.899 0 40 JFAB CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)NCc2ccc(OC)c(OC)c2)ccc1C 9492901 LLFOKXVCNIZFBT-UHFFFAOYSA-N 478.567 2.516 0 40 JFAB Cc1occc1-c1nnc(SCC(=O)N(C)CC(=O)Nc2ccccc2C(F)(F)F)n1N 9507123 PRKDDVFSUAVKIQ-UHFFFAOYSA-N 468.461 2.768 0 40 JFAB CN(CC(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1)S(=O)(=O)c1ccc2ccccc2c1 9545094 XDCVUSDHAXWGHW-UHFFFAOYSA-N 478.574 2.967 0 40 JFAB COc1cc(CS(=O)(=O)c2nc3ccccc3n2CC(=O)N2C[C@@H](C)O[C@H](C)C2)cc(OC)c1 9707449 NUKVEGQPBPOGDL-IAGOWNOFSA-N 487.578 2.663 0 40 JFAB COCCn1c(C)cc(C(=O)Cn2nc(C)c(S(=O)(=O)N(C)Cc3ccco3)c2C)c1C 9721368 DLBSXQYKMDKFQE-UHFFFAOYSA-N 462.572 2.861 0 40 JFAB CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1OS(=O)(=O)c1cc(F)ccc1OC 9761650 VASONEUBQBMZTF-UHFFFAOYSA-N 462.455 2.633 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2cc(C3CC3)nn2-c2ccccc2)CC1 9882212 ZLBVTSCRPKGPAD-UHFFFAOYSA-N 455.540 2.501 0 40 JFAB COc1cccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2cccnc2)c1 9973755 JGCZYSPDGNJULN-NHCUHLMSSA-N 494.456 2.573 0 40 JFAB CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)c2ccc(Cl)s2)CC1 12528108 DVJBENRNTDOGIO-UHFFFAOYSA-N 499.058 2.817 0 40 JFAB Cc1ccc(-n2c(SCC(=O)N[C@H]3CCN(Cc4ccccc4)C3)nnc2N2CCOCC2)cc1 12633870 KGWDKTXHJXNONW-QFIPXVFZSA-N 492.649 2.895 0 40 JFAB COc1cc(C(=O)O[C@@H](C)C(=O)c2c[nH]c3ccccc23)ccc1OCC(=O)N1CCOCC1 12689711 AKXSFTILVSQOSO-INIZCTEOSA-N 466.490 2.842 0 40 JFAB NC(=O)c1nsc(C(=O)N(Cc2ccco2)[C@H](C(=O)NC2CCCC2)c2cccs2)c1N 12710967 KOUYXCOTMYSKSY-KRWDZBQOSA-N 473.580 2.921 0 40 JFAB O=C(NC1CC1)[C@H](c1ccccc1)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1 12775252 HOOALVCQIXHQFD-FQEVSTJZSA-N 483.512 2.911 0 40 JFAB O=C(c1cc(=O)c2cc(Cl)ccc2o1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 12785670 ZLAUNOASDAROSA-NRFANRHFSA-N 454.866 2.571 0 40 JFAB C[C@@H](OC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1)C(=O)N1CC(=O)Nc2ccccc21 12811657 QHZJGWGXTKROIV-OAHLLOKOSA-N 453.470 2.595 0 40 JFAB C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)CSc2ccc3c(c2)OCCCO3)C1=O 12860524 YJAUMYZQKNGNCG-QHCPKHFHSA-N 455.536 2.915 0 40 JFAB C[C@@H]1CCC[C@@H](NC(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)[C@@H]1C 13062943 XVTKPDRTPMVUTO-JXXFODFXSA-N 454.564 2.711 0 40 JFAB COc1ccc(-c2nn(CN3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)c(=S)o2)cc1OC 13071745 DRAUDJOLNOAZJQ-OAQYLSRUSA-N 498.561 2.831 0 40 JFAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)C1=O 13117530 JTPRZVSZKLSYKW-SANMLTNESA-N 467.485 2.888 0 40 JFAB CCC(C)(C)NC(=O)[C@@H](C(C)C)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(OC)cc1 13503030 PGZUBWLPKRNUNN-JOCHJYFZSA-N 493.626 2.925 0 40 JFAB COCCNC(=O)[C@@H](c1ccco1)N(Cc1cccc(OC)c1)C(=O)Cn1nnc2ccccc21 13508579 KFNKAPGCVHTPRJ-XMMPIXPASA-N 477.521 2.566 0 40 JFAB COCCNC(=O)[C@H](c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1cccc(C)c1C 13509361 KEGVPWQBDUTXON-VWLOTQADSA-N 472.549 2.980 0 40 JFAB O=C(C1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCC[C@H](c2nnc3ccccn23)C1 13692915 RTJGRPDEXFISGL-IBGZPJMESA-N 453.568 2.536 0 40 JFAB COc1cc(S(=O)(=O)N2CCN(Cc3ccc(Br)s3)CC2)ccc1NC(C)=O 14093750 YEMAXQZJMPCNBE-UHFFFAOYSA-N 488.429 2.984 0 40 JFAB COc1ccc(CC(=O)Oc2ccc3c(C)cc(=O)oc3c2C)cc1S(=O)(=O)N1CCOCC1 14516197 FXQGITJZWOACDE-UHFFFAOYSA-N 487.530 2.587 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)CCn3c(S)nnc3-c3cccs3)CC2)cc1 14701644 GUTIRBSQEBZAHH-UHFFFAOYSA-N 491.664 2.917 0 40 JFAB COc1ccccc1N1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)CC1 15576526 ZJQJXAKNTYIBQP-GOSISDBHSA-N 461.559 2.584 0 40 JFAB Cc1ccc(N2CCN(C(=S)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)C[C@@H]2C)cc1 20367596 ZMTGELIRLWDURQ-IBGZPJMESA-N 474.652 2.923 0 40 JFAB COCCNS(=O)(=O)c1ccc(C(=O)Nc2nc(CN3C[C@@H](C)C[C@@H](C)C3)cs2)cc1 22296631 ICQJDOIGWVGMLD-IYBDPMFKSA-N 466.629 2.798 0 40 JFAB CC[C@@H](NC(=O)CN1CCN(CC(=O)N2CCCCC2)CC1)c1ccc(Br)cc1 22930387 PDUQVNLBRDNULX-HXUWFJFHSA-N 465.436 2.647 0 40 JFAB COC(=O)c1sc(NC(=O)CCN2CCCN(C(=O)c3ccccc3)CC2)c(C(=O)OC)c1C 23057798 SZTKTROANCEPME-UHFFFAOYSA-N 487.578 2.806 0 40 JFAB O=C(Cn1nc2c(c1NC(=O)c1cc(=O)c3ccccc3o1)CSC2)NCc1ccco1 23139337 CLVORXCYZVHHKE-UHFFFAOYSA-N 450.476 2.898 0 40 JFAB CCCn1nc(C(=O)NC[C@@H](c2ccc(OC)cc2)N2CCOCC2)c2ccccc2c1=O 25748235 KLJUGUQHQPDUEV-QFIPXVFZSA-N 450.539 2.618 0 40 JFAB Cc1nc2c(C(=O)NCc3cccnc3)nc(-c3ccco3)cc2n1[C@@H]1CCS(=O)(=O)C1 32616110 SBVNKNDZHDVHBJ-MRXNPFEDSA-N 451.508 2.684 0 40 JFAB C[C@H](OC(=O)CCN1CCSC1=O)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 32824269 IBEOZARYYHRVRC-ZDUSSCGKSA-N 475.489 2.971 0 40 JFAB Cc1cnc2c(S(=O)(=O)N3CCC(C(=O)NC[C@H](c4ccco4)N(C)C)CC3)cccc2c1 32895531 CIAOGXLYLAWUAS-HXUWFJFHSA-N 470.595 2.956 0 40 JFAB O=C(Cn1nc2ccc(-c3ccc(Cl)cc3)nn2c1=O)N1CCN(c2ccc(F)cc2)CC1 33309448 OSSPKBSAAQISJZ-UHFFFAOYSA-N 466.904 2.699 0 40 JFAB Cc1ccccc1CNC(=O)c1cn(C)nc1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1 33310035 YWOKUZDQXMZVGN-UHFFFAOYSA-N 488.013 2.823 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)O[C@H](C)C(=O)N[C@H]3CCCC[C@@H]3C)c2)C[C@@H](C)O1 34858833 KDJUOWMZZHQAEX-KAUDDPROSA-N 466.600 2.725 0 40 JFAB O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)Nc1ccc2c(c1)OCCCO2 35421610 NCPBLBOQTZUNCS-UHFFFAOYSA-N 471.988 2.508 0 40 JFAB CC[C@@H](C)NC(=O)c1ccc2c(=O)n(C)c3nn(CC(=O)Nc4ccc(C(C)C)cc4)c(=O)n3c2c1 38486836 AOBGFMDMRQXSCL-MRXNPFEDSA-N 490.564 2.638 0 40 JFAB O=C(NCCCC(=O)N1CCC[C@H](C(=O)Nc2ccc(Br)cn2)C1)c1ccco1 40148901 OLENURMKFMYFDV-AWEZNQCLSA-N 463.332 2.824 0 40 JFAB COc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1 43751633 XWGRQIXELKGBIL-ZWKOTPCHSA-N 479.558 2.917 0 40 JFAB COc1ccccc1NC(=O)N1CCC(CNS(=O)(=O)c2ccc(OC)c(OC)c2)CC1 43962130 LIENEJANATZOFE-UHFFFAOYSA-N 463.556 2.935 0 40 JFAB COc1ccc(NC(=O)Cn2ncn3nc(-c4ccc(Br)cc4)cc3c2=O)cc1OC 51316893 ZXGOHMUDMLGOAX-UHFFFAOYSA-N 484.310 2.976 0 40 JFAB COC(=O)C1=C(CN2CCN(c3ccc(Cl)cc3)CC2)NC(=O)N[C@@H]1c1cccc(OC)c1 57414656 MJOWFTMBOGZSFX-JOCHJYFZSA-N 470.957 2.952 0 40 JFAB COC(=O)c1ccc(NC(=O)Cn2nc3c(-c4nc(-c5ccccc5)no4)cccn3c2=O)cc1 67219175 HFPPCOAUXBCHTN-UHFFFAOYSA-N 470.445 2.638 0 40 JFAB COc1ccc(CNC(=O)Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3sccc32)cc1OC 67694756 MZXDNPIAJKMYCY-UHFFFAOYSA-N 483.521 2.746 0 40 JFAB O=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)Nc1cccc(S(=O)(=O)Nc2ccccc2F)c1 95948522 PEVZVBNMAVNRTL-HDICACEKSA-N 471.510 2.906 0 40 JFAB CC(C)CN1C(=O)[C@H]2[C@@H](C(=O)Nc3ccc(F)cc3)[C@H]3C=C[C@]2(O3)[C@H]1C(=O)NCc1ccccc1 100431807 TUSAMHOPZWSNTH-BFSPYNFASA-N 477.536 2.887 0 40 JFAB CCOC(=O)c1ccc(NC(=O)NC2C[C@H]3CC[C@H](C2)N3Cc2nnnn2C(C)(C)C)cc1 100434033 FOODIZRFHBFNPF-RTBURBONSA-N 455.563 2.922 0 40 JFAB COc1cccc(C(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c1 101021796 XIFSVJBSGJOGLU-VATUJKLESA-N 459.498 2.840 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)N2CCN([C@@H]3CC(=O)N(c4ccc(Cl)cc4)C3=O)CC2)c1 102988099 DPGZNBHUZJZGQG-LJQANCHMSA-N 461.971 2.595 0 40 JFAB CC(C)CNC(=O)Cn1c(=O)/c(=C/c2c(F)cccc2Cl)s/c1=C/C(=O)C(C)(C)C 105764692 DELPUIDNEQHCDO-WKJDFIPYSA-N 452.979 2.699 0 40 JFAB Cn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)N1CCN(c2ccccc2)CC1 107898787 ASEXLPZWKATJKZ-UHFFFAOYSA-N 485.013 2.839 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1 222718891 LWELSOSBMOORGS-IBGZPJMESA-N 457.596 2.567 0 40 JFAB CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O 222899066 GDHRIOSXCFFJGH-OAHLLOKOSA-N 486.421 2.965 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 223391622 MYWZFPLULQEXEC-NRFANRHFSA-N 475.611 2.631 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 224022396 YOOIDBRVXDDWEW-INIZCTEOSA-N 482.002 2.668 0 40 JFAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 224659030 ATWOWAXYIHYTGB-MRXNPFEDSA-N 467.538 2.673 0 40 JFAB S=C(NCCN1CCOCC1)Nc1nc(N2CCCCC2)cc(N2CCc3ccccc3C2)n1 225903565 OGUZOKNBVVDZSN-UHFFFAOYSA-N 481.670 2.648 0 40 JFAB CS(=O)(=O)N1CCC(C(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(Cl)cc2)CC3)CC1 226075834 YDBQEKYBEHBWFY-UHFFFAOYSA-N 498.026 2.702 0 40 JFAB CN1CCN(C(=O)CC2(COc3ccccc3)CCN(S(=O)(=O)c3ccc(F)cc3)CC2)CC1 257279512 OGYPJCVZVJBFMF-UHFFFAOYSA-N 489.613 2.840 0 40 JFAB COC(=O)c1cccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)Cc3ccc(OC)cc3)n2C)c1 408596184 PSVTZDCJJUFPGM-OAHLLOKOSA-N 497.577 2.761 0 40 JFAB CCN1CCN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(Cl)ccc2OC)CC1 408635375 AGGIKZYJDZEZMK-UHFFFAOYSA-N 466.003 2.704 0 40 JFAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C(N)=O)cc3)c(C)c2)cc1 408674873 LIWJVAXUVAECHB-UHFFFAOYSA-N 469.519 2.921 0 40 JFAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)cc3)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC 408953382 WDKHSDWHPKWUHH-JZVSFUAJSA-N 470.934 2.776 0 40 JFAB Cc1nc2c(c(O)nn2C)c(C)c1CC(=O)NCc1ccccc1NS(=O)(=O)c1ccccc1 519165362 VMFKIMKURCZQFN-UHFFFAOYSA-N 479.562 2.950 0 40 JFAB COc1ccc(CN2CCC(O)(COc3ccc(F)cc3)CC2)cc1OCCn1cnnc1 585270545 FKICIAGOZPYBQG-UHFFFAOYSA-N 456.518 2.911 0 40 JFAB CN1CC2(CCN(C(=O)c3ccc4cc[nH]c4c3)CC2)C[C@@H](O)[C@@H](O)Cc2ccccc2OCC1=O 643574283 NLNOQGFXIAOLML-BJKOFHAPSA-N 491.588 2.596 0 40 JFAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N2CCOCC2)C12CN(C(=O)c1cccc(F)c1)C2 1549166230 BQMCMKJFPWSVTP-QFIPXVFZSA-N 465.525 2.527 0 40 JFAB CSc1nc2cc(Br)ccc2c(=O)n1NC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1 1889141333 RVKXZDIQRNRETO-CQSZACIVSA-N 487.379 3.000 0 40 JFAB CC1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)cc2)CC1 920956 VAZNPVAKBIEKBW-UHFFFAOYSA-N 463.625 2.618 0 40 JFAB Cc1oc2cc3oc(=O)c(CCC(=O)N[C@H](CCCCNC(N)=O)C(=O)O)c(C)c3cc2c1C 2111260 YCRNUHVFVUSPAW-GOSISDBHSA-N 471.510 2.805 0 40 JFAB biogenic C[C@H](O)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCc1ccc(Br)cc1 3260389 XXKLAHTXKPETTD-ZBEGNZNMSA-N 462.749 2.874 0 40 JFAB O=c1[nH]c2cc3c(cc2cc1CN(CCCO)C(=S)NCCc1ccccc1)OCCO3 6446446 QDQXAENOWLJDPP-UHFFFAOYSA-N 453.564 2.601 0 40 JFAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1nnc(-c3cccc(OC)c3)n1C)n2CC 8725212 WCBXVBQIMYGGQX-UHFFFAOYSA-N 469.571 2.803 0 40 JFAB COc1ccc(N2C[C@H](C(=O)Nc3nnc(SCC(=O)NCc4ccco4)s3)CC2=O)cc1 8908173 KJFNMJYVEJUNRI-CYBMUJFWSA-N 487.563 2.540 0 40 JFAB COc1ccc(OC)c(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c1 9253758 NWOBDUNMFJNOAT-UHFFFAOYSA-N 475.567 2.577 0 40 JFAB CCOC(=O)c1sc2ccccc2c1S(=O)(=O)N1CC(=O)N(CCc2ccccc2)C(=O)C1 9320828 MEYKOGFFASVJMV-UHFFFAOYSA-N 486.571 2.680 0 40 JFAB O=C(CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 9376682 TWRNSSFWQVNDGI-UHFFFAOYSA-N 497.621 2.780 0 40 JFAB O=C(CCS(=O)(=O)Cc1ccccc1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 9426422 VFHRZDZCXZWTGO-UHFFFAOYSA-N 450.582 2.805 0 40 JFAB O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1cccs1 9439927 KQZUTZXXZMUTCP-GOSISDBHSA-N 454.533 2.672 0 40 JFAB CCCCn1c(CCC(=O)Nc2ccc(C(=O)OCC)cc2)nc2c1c(=O)[nH]c(=O)n2CCC 9493330 LULKUGUEYVNYGH-UHFFFAOYSA-N 469.542 2.844 0 40 JFAB CCN(CC)[C@H](CNc1ccc(S(C)(=O)=O)cc1S(C)(=O)=O)c1cccc(OC)c1 9514915 AVWVKYOUBVCNJL-HXUWFJFHSA-N 454.614 2.997 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)Nc2ccc(C)cc2Br)cc1 9540211 FPYAGPVFHBTRQU-UHFFFAOYSA-N 469.357 2.868 0 40 JFAB COc1cc(C(=O)NCc2ccccc2S(=O)(=O)N(C)C)cc(OC)c1Br 9899261 NHGADQXRRCXVEF-UHFFFAOYSA-N 457.346 2.647 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)Nc2ccc(Br)c(C)c2)c1 10916654 HDNPYERKQGZZGR-UHFFFAOYSA-N 456.362 2.588 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cc(C)nc2c1cnn2C(C)C 10959635 NYAZSHKEZVOGAM-UHFFFAOYSA-N 473.555 2.602 0 40 JFAB CC(C)Cn1cnc2c1c(=O)n(CC(=O)N[C@@H]1CCCC[C@@H]1C)c(=O)n2Cc1ccccc1 13071592 HBKLXVOPSJWRQC-AZUAARDMSA-N 451.571 2.759 0 40 JFAB COc1ccccc1C[C@@H](NC(C)=O)C(=O)NC1CCN(C(=O)Nc2cccc(F)c2)CC1 13085293 OWKSOKDNEAJABR-OAQYLSRUSA-N 456.518 2.694 0 40 JFAB CCOc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2cccc(Cl)c2Cl)cc1 13108840 KQXGJVLZRYNPSR-UHFFFAOYSA-N 461.323 2.852 0 40 JFAB CN(C)[C@@H](CNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)c1ccccc1 13128430 VHCVEANVMVBMGN-QFIPXVFZSA-N 487.622 2.668 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)Oc2ccc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)c1 13134475 HNIDLSYXEJAXKL-UHFFFAOYSA-N 460.533 2.971 0 40 JFAB O=C(COC(=O)c1ccc(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)cc1)Nc1ccc2c(c1)OCCO2 13579039 CCLIBZMLLZELEI-OALUTQOASA-N 480.473 2.859 0 40 JFAB COC(=O)C1CCN(C(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccc(C)cc2)CC1 13646657 SXBHPBYWQUFHFU-UHFFFAOYSA-N 474.579 2.919 0 40 JFAB CNC(=O)c1sccc1-n1c(=O)c2ccccc2n(CC(=O)NCCC2=CCCCC2)c1=O 13718416 QUORERBOISIEDR-UHFFFAOYSA-N 466.563 2.580 0 40 JFAB Cc1c(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)cnn1C 14076768 PVENDJOXBAVXTM-UHFFFAOYSA-N 450.870 2.547 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN([C@H](C)C(=O)Nc3cccc(Br)c3)CC2)cc1 14916424 PIFPMDMOVFVSFP-OAHLLOKOSA-N 482.400 2.791 0 40 JFAB O=C(CSc1nc(O)c(C/C=C/c2ccccc2)c(=O)[nH]1)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 16041892 XEEPTJFZZNKMNY-RLZXUFAOSA-N 490.585 2.631 0 40 JFAB biogenic CCCCCCOc1ccc(N2C(=O)C[C@H](NCCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1 18250337 RQATUKFWGOJNSF-QFIPXVFZSA-N 473.595 2.757 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)OCC(=O)Nc2cccc3nsnc23)cc1 19110375 MDLXNKGXGSDOST-SFHVURJKSA-N 474.564 2.725 0 40 JFAB COC[C@H]1CCCN1C(=O)[C@@H](C)[C@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3cncnc3)[C@@H](C)[C@@H]2[C@H]1O 20467254 DBMMYSPHIVYAFT-VRARWHCYSA-N 472.630 2.672 0 40 JFAB biogenic,in-vitro COc1ccc(S(=O)(=O)N2CCN(C(=O)Cn3ccc4cc(Br)ccc43)CC2)cc1 20737800 BRCQLNVSLVYDGP-UHFFFAOYSA-N 492.395 2.946 0 40 JFAB CC(C)NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2ccc(Br)cc2)cc1 22227756 JBKGWHGORMZXQN-UHFFFAOYSA-N 461.403 2.657 0 40 JFAB CCc1nn2c(=O)cc(COC(=O)C3(NC(=O)NCc4ccccc4)CCCC3)nc2s1 23220507 BBBGAFYJKNKQBL-UHFFFAOYSA-N 455.540 2.569 0 40 JFAB O=C(NCC1(N2CCOCC2)CCCCC1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 23508477 SXROAZAMVFZQFD-UHFFFAOYSA-N 468.575 2.829 0 40 JFAB O=C(C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1)N1CCN(Cc2ccncc2)CC1 23801018 RPDZAWKFWTYIEB-UHFFFAOYSA-N 482.650 2.706 0 40 JFAB Cc1ccc(OCC(=O)N(Cc2ccco2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1C 23936669 QFWQXLLOSKKHLP-UHFFFAOYSA-N 474.517 2.989 0 40 JFAB C[C@]1(c2ccc(OC(F)F)cc2)NC(=O)N(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)C1=O 31635596 JVQJWJPWFVQUJF-JOCHJYFZSA-N 492.504 2.733 0 40 JFAB CN(Cc1ccccc1)C(=O)N1CCN(C(=O)c2cccc(CN3C(=O)CSC3=O)c2)CC1 40135133 LFBLUXHDRMNPTO-UHFFFAOYSA-N 466.563 2.892 0 40 JFAB Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N2N=C(c3ccco3)C[C@H]2c2ccco2)cc1C 40161870 ZUILPNMRPLRUAD-IBGZPJMESA-N 485.518 2.689 0 40 JFAB O=C(Cn1c(=O)n(Cc2ccccc2F)c(=O)c2sccc21)Nc1ccc2c(c1)OCCO2 57485994 TXAQOPCGZYPWSB-UHFFFAOYSA-N 467.478 2.822 0 40 JFAB CCOC(=O)N1CCC(NC(=O)Cn2c(C)cc3nc(SC)n(CC(C)C)c(=O)c32)CC1 67320139 IWJLPMQOJIRWTJ-UHFFFAOYSA-N 463.604 2.621 0 40 JFAB COc1ccc2nc(I)c(C3N4CC5(C)CN3CC(C)(C4)C5O)cc2c1 79124175 GLVSWAACXCHTBX-UHFFFAOYSA-N 465.335 2.865 0 40 JFAB COc1cccc([C@]2(C)NC(=O)N(NC(=O)COC(=O)c3cccnc3Oc3ccccc3)C2=O)c1 89917213 WPMRVWRUWSAUTH-VWLOTQADSA-N 490.472 2.538 0 40 JFAB COc1ccc(OC)c(N(CC(=O)NCCOc2ccc3ccccc3c2)S(C)(=O)=O)c1 223592137 XQYZGNYJYNQFTI-UHFFFAOYSA-N 458.536 2.818 0 40 JFAB CC[C@H](C(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1ccc(F)cc1)S(C)(=O)=O 223863295 KMTIDZQTIPPVHQ-IFXJQAMLSA-N 456.561 2.651 0 40 JFAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 225125171 IIWUNBYORFITSL-RBUKOAKNSA-N 485.606 2.862 0 40 JFAB COc1ccc(CCCNC(=O)[C@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1OC 225705409 STROATQFYWFMRO-AWEZNQCLSA-N 456.511 2.886 0 40 JFAB C[C@@H](C(=O)NCCCN1CCc2ccccc2C1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 225818167 BNRYRIVNVSLRSN-INIZCTEOSA-N 451.539 2.684 0 40 JFAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(CC(N)=O)cc1)Cc1ccccc1 226045771 YKNKKVZRKHDOPD-UHFFFAOYSA-N 481.574 2.861 0 40 JFAB COc1ccc(C(=O)N2CCc3ccc(NC(=O)C4CCN(S(C)(=O)=O)CC4)cc32)cc1 226075819 JLKMLFFTENPVDA-UHFFFAOYSA-N 457.552 2.508 0 40 JFAB COC(=O)[C@@H]1CN(C(=O)C2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)c2ccccc2O1 226076347 JCHLDINEODKLRG-QFIPXVFZSA-N 486.590 2.980 0 40 JFAB CC(=O)N1[C@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2C(=O)Cn1c(C)cc(C)nc1=O 257250335 JMCQPBSHBGEYJY-KLWMKENUSA-N 462.594 2.862 0 40 JFAB CC(C)(C)OC(=O)N[C@@H](CC(N)=O)C(=O)N1CC[C@H]2O[C@H]3c4ccccc4OC(C)(C)[C@@H]3C[C@H]2C1 257341063 ZIRPQZQUHLXUGZ-FNHONLOCSA-N 487.597 2.921 0 40 JFAB O=C(CN1CCOCC1)Nc1cccc(C(=O)N2CCC[C@@H]2c2nc(Cc3ccc(F)cc3)n[nH]2)c1 257342840 ZQIODOQKFJNOQW-JOCHJYFZSA-N 492.555 2.783 0 40 JFAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)NCCCN1c2ccccc2C[C@H]1C 260767365 NDXJXKZAYQGIKC-GOSISDBHSA-N 459.612 2.836 0 40 JFAB CN(C)C(=O)N1CCC[C@@H]1c1nc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)c2ccccn12 306128318 GWZGZQVSDGWFJU-OAQYLSRUSA-N 474.565 2.751 0 40 JFAB O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1Cl)NC[C@@H]1CCCO1 408636263 MZEPLBBVYWCKPN-SFHVURJKSA-N 464.971 2.761 0 40 JFAB COc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3cc(Cl)ccc3OC)C2)c(OC)c1 408644877 IQJLNSZNQYIYBB-ZDUSSCGKSA-N 462.886 2.901 0 40 JFAB Cc1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3cc(Cl)ccc3Cl)CC2=O)cc1 408657858 PMYARQIOFWKZNZ-AWEZNQCLSA-N 464.305 2.977 0 40 JFAB O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1ccc(F)cc1 408659337 JHSOOQICULWLAX-YHURMRGJSA-N 462.477 2.726 0 40 JFAB O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)Nc1cc(Cl)ccc1Cl 3525729 MLNIKNLCFOFZKT-UHFFFAOYSA-N 491.324 2.949 0 40 JFAB COC(=O)c1ccccc1NC(=S)N(CCN(C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 6135740 CAULZZQHLARBFJ-UHFFFAOYSA-N 482.562 2.804 0 40 JFAB CCc1cc2c(=O)c(-c3nncn3-c3ccccc3)coc2cc1OCC(=O)N[C@@H](CC)C(=O)O 8861647 FZFOSZMRFJWARL-IBGZPJMESA-N 476.489 2.961 0 40 JFAB CC(=O)c1c(C)n(S(C)(=O)=O)c2ccc(N(C(=O)c3cccs3)S(C)(=O)=O)cc12 8870497 CAQODFHAMSJXCQ-UHFFFAOYSA-N 454.551 2.628 0 40 JFAB CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)c1C 9158249 OGIGGMJNMCBUFR-UHFFFAOYSA-N 485.946 2.507 0 40 JFAB O=C(NCCc1ccc(F)cc1)c1cc(S(=O)(=O)NCCCN2CCCC2=O)ccc1Cl 9515047 LTPVQXCASHTQRB-UHFFFAOYSA-N 481.977 2.742 0 40 JFAB Cn1ccnc1[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccc(F)cc1 9683398 IFLGJERJDUDUEV-FQEVSTJZSA-N 492.960 2.753 0 40 JFAB COC(=O)C1=C(N)Oc2cc(C)[nH]c(=O)c2[C@]12C(=O)N(Cc1ccc(Cl)cc1)c1ccccc12 9742784 IBTXDHFNRUJMKC-VWLOTQADSA-N 477.904 2.905 0 40 JFAB CCOc1ccc(Br)cc1S(=O)(=O)N1c2ccc(S(N)(=O)=O)cc2C[C@H]1C 10519025 AIFIDKWLPKDADM-LLVKDONJSA-N 475.386 2.635 0 40 JFAB O=C(N1CCOCC1)N1CCN(Cn2nc(-c3ccco3)n(-c3ccccc3)c2=S)CC1 12552929 ZLGODWYUJFPHBH-UHFFFAOYSA-N 454.556 2.691 0 40 JFAB CS(=O)(=O)Nc1ccc(-c2csc(NC(=O)Cc3csc(N4CCCC4=O)n3)n2)cc1 12771344 GXSQFCKPWKDKNR-UHFFFAOYSA-N 477.593 2.946 0 40 JFAB COc1ccc(C(N)=O)c(OCC(=O)N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1 12785848 LALLXVIRPKPRNR-UHFFFAOYSA-N 473.835 2.942 0 40 JFAB CC(C)(C)C1CCC2(CC1)NC(=O)N(CN1CCN(S(=O)(=O)Cc3ccccc3)CC1)C2=O 12884019 GNRJURRUKNSDGL-UHFFFAOYSA-N 476.643 2.618 0 40 JFAB C[C@@H](NC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc12)[C@H]1CCCO1 13006737 SOFAKIAOZDNOFC-ZUOKHONESA-N 459.499 2.765 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCC(=O)NCCC3=CCCCC3)CC2)c1 14245013 HGLZOARNQUIWRV-UHFFFAOYSA-N 461.628 2.923 0 40 JFAB NC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 14659493 HLFJOTXHCYCXFQ-UHFFFAOYSA-N 471.560 2.787 0 40 JFAB CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)NCCc2ccc(C(F)(F)F)cc2)c1 15651226 OOYSKUXJAZEEJK-UHFFFAOYSA-N 485.528 2.765 0 40 JFAB CCN(CC)S(=O)(=O)c1c(C)nn(S(=O)(=O)c2ccc(Br)cc2)c1C 17287842 SXMSNGYWMGLSEH-UHFFFAOYSA-N 450.380 2.530 0 40 JFAB CN(C)c1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cccc3nsnc23)cn1 19103587 JAAAUGQLRXWHJL-SFHVURJKSA-N 482.591 2.681 0 40 JFAB O=C(Nc1ccccc1C(=O)NCc1ccco1)c1ccc(CS(=O)(=O)N2CCOCC2)cc1 20485962 GLPZQNKTMDVXII-UHFFFAOYSA-N 483.546 2.624 0 40 JFAB CCN(CC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O)Cc1ccc(Br)s1 20814853 AODYCBKLVVDQBE-UHFFFAOYSA-N 491.411 2.706 0 40 JFAB CN(C)S(=O)(=O)c1ccc(NCCO)c(C(=O)OCC(=O)c2ccc3c(c2)-c2ccccc2C3)c1 22269000 YFLJLIVREDEWBA-UHFFFAOYSA-N 494.569 2.952 0 40 JFAB C[C@@H]1Cc2cc(S(N)(=O)=O)ccc2N1C(=O)CN(C)Cc1ccccc1OC(F)(F)F 25253806 OFYZOGQDNOBIHU-CYBMUJFWSA-N 457.474 2.642 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cnn4c(-c5cccs5)ccnc34)CC2)s1 32815276 KXDCHQZMTUGGQB-UHFFFAOYSA-N 473.605 2.974 0 40 JFAB O=C(c1cc(-c2cccs2)n([C@H]2CCS(=O)(=O)C2)n1)N1CCN(c2ccccc2)CC1 33325384 LPDRMAHMTUDVKE-SFHVURJKSA-N 456.593 2.934 0 40 JFAB C[C@H]1Oc2ccccc2O[C@H]1C(=O)N1CCN(c2nc3c(S(C)(=O)=O)cccc3s2)CC1 36704936 DCDPQLZEWONDJG-JLTOFOAXSA-N 473.576 2.577 0 40 JFAB COCCCn1c(S)nc2cc(C(=O)Nc3ccccc3C(=O)NC3CC3)ccc2c1=O 40043208 NCKAIISXDWYHON-UHFFFAOYSA-N 452.536 2.866 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N[C@@H]2CCN([C@@H](C)c3ccccc3)C2)CC1 58159494 HLPMHYUGSMHSSS-LAUBAEHRSA-N 460.600 2.644 0 40 JFAB O=C(NCc1ccc2c(c1)OCO2)[C@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 64985390 TXWZQMHSJYZVLT-JOCHJYFZSA-N 452.488 2.688 0 40 JFAB Cc1nn(CC(=O)Nc2cc(Br)ccc2Sc2nnnn2C)c(=O)c2ccccc12 69923122 YANFQBMLDAAKFW-UHFFFAOYSA-N 486.355 2.781 0 40 JFAB COc1ccc(C(=O)COC(=O)[C@H](CC(C)C)N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc1 100870648 JAZHFDVHOFZQIP-UNJLPGLBSA-N 451.519 2.889 0 40 JFAB COCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2cc(OC)ccc21 100873137 IAVFHAXWLQYJPN-FCQUAONHSA-N 475.592 2.883 0 40 JFAB O=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 102807883 MEHZLODINNWSSV-BGYRXZFFSA-N 459.568 2.531 0 40 JFAB C[C@@H](NC(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O)c1ccc2c(c1)OCCO2 222667343 DGUBJACETWVJKS-CYBMUJFWSA-N 469.357 2.864 0 40 JFAB COc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O 222883066 NNIHCPAENGQSPJ-KRWDZBQOSA-N 493.601 2.932 0 40 JFAB C[C@@H](NC(=O)c1ccc(CS(=O)(=O)N2CCCCC2)cc1)c1ccc(S(C)(=O)=O)cc1 223876836 QPGNNOSULNSFHX-QGZVFWFLSA-N 464.609 2.897 0 40 JFAB CC(C)n1c(=O)sc2cc(S(=O)(=O)NCc3ccc(CN4CCOCC4)cc3)ccc21 224589990 PKBORZKSUHVNAU-UHFFFAOYSA-N 461.609 2.955 0 40 JFAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 225082448 NUPVZDFLSHARQF-QFIPXVFZSA-N 475.611 2.795 0 40 JFAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 225151392 BHZNGSCNDGFJES-JKSUJKDBSA-N 491.997 2.817 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc2c(c1)sc(=O)n2C(C)C 225152101 LAKCXKYLZPXSAF-UHFFFAOYSA-N 491.591 2.926 0 40 JFAB Cc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCCSc2nc(C)n[nH]2)cc1 225999503 DURCMKWWMHADPI-UHFFFAOYSA-N 473.624 2.563 0 40 JFAB Cc1ccccc1CN(C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C)[C@H](C)C(=O)NC(C)C 260730474 JKFGZIUNDQWZFJ-LJQANCHMSA-N 492.617 2.689 0 40 JFAB CS(=O)(=O)N(CC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)Cc1ccccc1 408619508 IDVVQHDUORRULV-UHFFFAOYSA-N 455.502 2.816 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(O)c3)c(=O)n2[C@H]1c1ccc(C)cc1 408831123 PSDZKYAORSZUOT-WLJFKGHSSA-N 464.543 2.821 0 40 JFAB COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2Cl)cc1OC 409391870 OYBYIZSALFNKSA-UHFFFAOYSA-N 482.986 2.879 0 40 JFAB O=C(CSc1nc(O)c(Cc2ccc(F)cc2)c(O)n1)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2 1323553 JXYVYWRDFJPUGJ-HOTGVXAUSA-N 482.537 2.517 0 40 JFAB biogenic CN(C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C[C@@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1 2620010 UHIACCARCKAQEZ-SJORKVTESA-N 485.031 2.515 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(F)c3)c(=O)n2[C@H]1c1ccc(OC)cc1 8432657 MCOOKEDXHWJNJZ-YMFQVDJJSA-N 452.507 2.946 0 40 JFAB COc1ccc(CCNC(=O)CC[C@@H]2N=C(O)N(CCc3c[nH]c4ccccc34)C2=O)cc1OC 8764943 GBYMRFHYGIVGKN-NRFANRHFSA-N 478.549 2.992 0 40 JFAB biogenic CCCCn1c(=O)[nH]c(=O)c2c1nc(Cn1cc(C(F)(F)F)cc(Cl)c1=O)n2CCC 8826020 XVGJNHRFORRUNE-UHFFFAOYSA-N 459.856 2.979 0 40 JFAB COc1cc(C(=O)N(Cc2ccc(Br)o2)[C@@H]2CCS(=O)(=O)C2)cc(OC)c1OC 9250998 FXDKFYUWZIOQHS-CYBMUJFWSA-N 488.356 2.897 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)Cc1ccc(Br)cc1 9438631 AKASISOHLMIYTQ-UHFFFAOYSA-N 469.357 2.732 0 40 JFAB COc1ccc(Cl)cc1NC(=O)CN1C(=O)N[C@](C)(Cc2ccc(OC)c(OC)c2)C1=O 9461735 NWRINRAYFVWAAQ-JOCHJYFZSA-N 461.902 2.858 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc([C@H](C)NS(=O)(=O)CCn2cnc3ccccc32)cc1 10511118 RGNSXVMTZQGGAE-KRWDZBQOSA-N 464.613 2.747 0 40 JFAB COc1cc2cc(C(=O)N[C@@H](C)C(=O)Nc3ccc4c(c3)OCO4)n(C)c2c(OC)c1OC 12322820 YNZOMEYKEVFEQJ-LBPRGKRZSA-N 455.467 2.690 0 40 JFAB C[C@H]1Sc2ccc(C(=O)N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)cc2NC1=O 12598831 ZADLVAYWIXTHMF-CYBMUJFWSA-N 465.984 2.919 0 40 JFAB COc1ccc(F)cc1CN1CCN(C(=O)c2cccc(S(=O)(=O)NCc3ccco3)c2)CC1 12599126 WMCUHAWKFXITLD-UHFFFAOYSA-N 487.553 2.864 0 40 JFAB C[C@@H](C(=O)NC[C@H](C)c1ccccc1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 13137188 CKDQJPSDQOKKBZ-ROUUACIJSA-N 450.004 2.955 0 40 JFAB COc1cc2c3nc4n(c(=O)c3n(CC(=O)NCc3ccccc3)c2cc1OC)CCS4 13568144 OJBWYHJSCIJOPZ-UHFFFAOYSA-N 450.520 2.791 0 40 JFAB COc1ccc(N(CC(=O)NCCCN2CCCC2)S(=O)(=O)c2ccc(C)cc2)cc1OC 13669631 PKAWVLLOJAJXKK-UHFFFAOYSA-N 475.611 2.810 0 40 JFAB Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1 15950091 HMIQNMOJHYHGSD-UHFFFAOYSA-N 463.987 2.632 0 40 JFAB COc1ccccc1[C@H](C)NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl 20023158 NNEUEPQFHVCZLO-HNNXBMFYSA-N 468.959 2.626 0 40 JFAB Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(N(C)S(=O)(=O)N(C)C)cc2)CC1 20245758 PRZWQTDKUGVYBN-UHFFFAOYSA-N 450.992 2.853 0 40 JFAB COC(=O)c1c(NC(=O)c2ccc(N(C)S(=O)(=O)N(C)C)cc2)sc2c1CCCC2 20245772 BJBNOANNDHKCRH-UHFFFAOYSA-N 451.570 2.908 0 40 JFAB O=C1/C(=C/N[C@@H]2CCS(=O)(=O)C2)c2ccccc2C(=O)N1c1cccc(Br)c1 20533366 OBWIRIJGZVMJQF-XWAFYUISSA-N 461.337 2.754 0 40 JFAB O=C(COC(=O)CCNS(=O)(=O)c1cccc(C(F)(F)F)c1)NCC1CCCCC1 20891921 IHUGAVFARKCZMP-UHFFFAOYSA-N 450.479 2.614 0 40 JFAB C[C@H](OC(=O)c1cncn1-c1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 21509529 ZQKGOWDKUXDPOI-INIZCTEOSA-N 486.525 2.980 0 40 JFAB COc1cccc(CN(C(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)[C@H]2CCS(=O)(=O)C2)c1 21786325 HFTPVVWRDHBIDV-SFHVURJKSA-N 484.530 2.951 0 40 JFAB COc1cc(C)c(CN2CCN(CC(=O)Nc3ccc(S(=O)(=O)C(F)F)cc3)CC2)cc1OC 22063486 FBRYIPNWZJVHPZ-UHFFFAOYSA-N 497.564 2.765 0 40 JFAB O=C(NCCc1ccccn1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)s2)C1 22507792 PNMVIVMKDNSBJJ-CYBMUJFWSA-N 458.403 2.665 0 40 JFAB COc1ccc([C@@H](c2sc3nc(C)nn3c2O)N2CCN(C(=O)c3ccco3)CC2)cc1OC 23157133 LQKONZBDCSGHKK-IBGZPJMESA-N 483.550 2.962 0 40 JFAB O=C(Cn1cnc2ccccc2c1=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 24037483 QZSMWVVLDBOQSM-UHFFFAOYSA-N 451.836 2.813 0 40 JFAB CCOc1ccccc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O 24488381 HGXBLFGXFPQXPT-INIZCTEOSA-N 452.463 2.656 0 40 JFAB CCOC(=O)[C@H](c1ccc(Cl)cc1)N1CCN(C(=O)CCN2C(=O)c3ccccc3C2=O)CC1 24715818 YPFZNQHIQIXELK-QFIPXVFZSA-N 483.952 2.775 0 40 JFAB O=C(NCc1ccccc1CN1CCOCC1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 25586777 YKQHZSAJYPLRKJ-NRFANRHFSA-N 492.041 2.889 0 40 JFAB Cc1ccc(NC(=O)COC(=O)c2nc(-c3ccccc3)[nH]c2C)cc1S(=O)(=O)N1CCOCC1 32933266 SGKIFGIFCGQNAD-UHFFFAOYSA-N 498.561 2.510 0 40 JFAB O=C(CN1CCN(C(=O)[C@@H]2CCCN2C(=O)c2cccs2)CC1)Nc1ccccc1Cl 35349097 SEUNXBHRIAQDGF-SFHVURJKSA-N 460.987 2.789 0 40 JFAB O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccccc1C(=O)c1ccccc1 35503957 CQVBTZIRVOVNHJ-UHFFFAOYSA-N 463.559 2.863 0 40 JFAB COC(=O)c1c(NC(=O)CN2CCN(S(=O)(=O)c3cccs3)CC2)sc2c1CCCCC2 35526390 XTGJRNTZABVGQV-UHFFFAOYSA-N 497.664 2.810 0 40 JFAB COC(=O)N1CCC(CNC(=O)C(=O)Nc2ccc3c(c2)CCCN3C(=O)c2cccs2)CC1 49523026 OHYPQNGILXQKEF-UHFFFAOYSA-N 484.578 2.874 0 40 JFAB O=C(CSc1nc2cc3c(cc2c(=O)n1Cc1ccco1)OCO3)NCc1ccc2c(c1)OCO2 67219543 LCEFIJHFTIGBTD-UHFFFAOYSA-N 493.497 2.904 0 40 JFAB O=C(CSc1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 89793756 RPZTWSINLMGXNA-UHFFFAOYSA-N 468.984 2.736 0 40 JFAB CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)CCC1 96014722 MTGFYEHKPMOVNE-RDMMYANXSA-N 476.566 2.953 0 40 JFAB in-vitro Cc1cc(NC(=O)[C@H]2[C@@H]3C=C[C@]4(CN([C@H](C(=O)NC5CCCC5)c5ccc(F)cc5)C(=O)[C@H]24)O3)no1 100436362 YGGQLDKANGSLLH-QIUPGAHZSA-N 494.523 2.643 0 40 JFAB COc1cc(OC)cc(C(=O)N2CCC(C(=O)N3CCN(Cc4ccccc4)CC3)CC2)c1 107613432 CHTZVFOUHILZIO-UHFFFAOYSA-N 451.567 2.900 0 40 JFAB COC(=O)[C@@H]1CN(C(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)c2ccccc2O1 222889373 WWLZHLKKBHFJMJ-QFIPXVFZSA-N 472.563 2.761 0 40 JFAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 223157939 OYCGXLWTFOXBPI-LJQANCHMSA-N 471.579 2.553 0 40 JFAB COc1ccc(N(CCCC(=O)NCc2cccc(N3CCCC3=O)c2)S(C)(=O)=O)cc1 223575920 MITUPYWWSRMVGJ-UHFFFAOYSA-N 459.568 2.685 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C 223623938 JPILQBPUMBTXEZ-OAQYLSRUSA-N 488.654 2.778 0 40 JFAB CS(=O)(=O)N(CC(=O)NCc1cccc(CN2CCOCC2)c1)c1cc(Cl)ccc1Cl 224718872 KBYNRBZMVIASIT-UHFFFAOYSA-N 486.421 2.908 0 40 JFAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C 225093208 ZUMLWLZTSIFACP-QFIPXVFZSA-N 492.617 2.772 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1 408704151 XZGYPRNXUFZXKX-QGZVFWFLSA-N 487.578 2.641 0 40 JFAB O=C(CN1C(=O)S/C(=C/c2cccc(Oc3nc(Cl)ncc3F)c2)C1=O)N1CCOCC1 409360852 PFCPREISQGFKPL-OQLLNIDSSA-N 478.889 2.957 0 40 JFAB O=C(c1ccc2n[nH]cc2c1)N1CCC[C@@H](C(=O)N2CCN(c3ncnc4sccc34)CC2)C1 511354579 ZPNWCEGOSJTWDY-QGZVFWFLSA-N 475.578 2.769 0 40 JFAB COc1cc(CN2CC(=O)NCCCCCOc3cc(C(=O)O)ccc3C2)cc2c1OCCO2 643574623 DVBXLEFLPDIPOX-UHFFFAOYSA-N 470.522 2.846 0 40 JFAB CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)Nc1ccc(S(=O)(=O)N3CCCCC3)cc1)C(=O)C2 937643 QACGXULMLWGFAZ-IIBYNOLFSA-N 454.614 2.998 0 40 JFAB O=C(O)COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)N2CCCC2)C1=O 983013 FBHVHCWHAVLWJT-RIYZIHGNSA-N 469.313 2.571 0 40 JFAB COCCNC(=S)N(Cc1ccc(OC)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 6239041 TVVBOKUPCXQYNH-UHFFFAOYSA-N 455.536 2.789 0 40 JFAB Cc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCC4(CC2)OCCO4)c2ccccc23)cc1 9152437 UPPRTXMPOHFJCM-UHFFFAOYSA-N 465.535 2.762 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(CCc3ccc(F)cc3)C2)cc1 9190960 UXAJQSLSAYYSTB-SFHVURJKSA-N 461.559 2.886 0 40 JFAB CC1CCN(S(=O)(=O)c2ccc(N3C[C@@H](C(=O)NCc4ccc5c(c4)OCO5)CC3=O)cc2)CC1 9197299 YWJBXRZMNQDWJO-IBGZPJMESA-N 499.589 2.505 0 40 JFAB CCCCn1c(N)c(N(C)C(=O)c2cc(Br)c(Br)s2)c(=O)[nH]c1=O 9245232 VBBCSJBMGMAIMD-UHFFFAOYSA-N 480.182 2.782 0 40 JFAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CCNS(=O)(=O)c1ccccc1F 9367788 PZKLFCICKTUMLW-UHFFFAOYSA-N 495.573 2.767 0 40 JFAB CCCn1c(N)c(C(=O)COC(=O)c2cc(-c3cccs3)nc3ccccc23)c(=O)[nH]c1=O 9390143 NAJPCUNGYRTCSP-UHFFFAOYSA-N 464.503 2.845 0 40 JFAB O=C(Cn1cnc2c(nnn2Cc2ccccc2F)c1=O)Nc1ccc(OC(F)(F)F)cc1 9412699 AZSVAVMOCYRYIN-UHFFFAOYSA-N 462.363 2.713 0 40 JFAB C[C@]1(c2ccc3c(c2)CCC3)NC(=O)N(CC(=O)Nc2cc(Cl)ccc2-n2cncn2)C1=O 9417511 UMYUWUFSJPFTBB-HSZRJFAPSA-N 464.913 2.815 0 40 JFAB CSCC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)NCCc1ccccc1 9438589 PPNQIXZWJQJAQE-LJQANCHMSA-N 485.027 2.642 0 40 JFAB O=C(Cn1c(=O)ccn(Cc2ccccc2)c1=O)Nc1cccc(-c2nnc3n2CCCCC3)c1 9546688 ZGAUBWNNMPDFRX-UHFFFAOYSA-N 470.533 2.682 0 40 JFAB CCOC(=O)c1ccccc1NC(=O)CSc1nc(=O)n(CCN(C)C)c2c1CCCC2 9747343 GDTHLSRDMCZFKF-UHFFFAOYSA-N 458.584 2.591 0 40 JFAB C[C@H](NC(=O)c1ccc(NC(=O)CSc2nncn2C)cc1)c1ccc2c(c1)OCCO2 11521020 GDVXUYDSTHIHTJ-AWEZNQCLSA-N 453.524 2.808 0 40 JFAB CCNC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N(CC)CC)c2)n1CC(C)C 11717818 QERQETBLGKVIHX-UHFFFAOYSA-N 453.634 2.860 0 40 JFAB CSc1nn(CC(=O)NCc2ccccc2)c(N)c1-c1nc(-c2ccc3c(c2)OCO3)no1 12415310 YYWZIXXLQDUQRB-UHFFFAOYSA-N 464.507 2.949 0 40 JFAB COc1ccc(S(=O)(=O)c2c(C)cc(C)n(CC(=O)NCc3ccc(C)cc3)c2=O)cc1 12415766 POCQZMCUJKUWEW-UHFFFAOYSA-N 454.548 2.931 0 40 JFAB CCn1c(COC(=O)c2cncn2-c2ccc(F)cc2)nc2cc(S(=O)(=O)N(C)C)ccc21 12547836 PJANSNSTERJPKS-UHFFFAOYSA-N 471.514 2.988 0 40 JFAB O=C(CN1C(=O)S/C(=C\c2cc(Br)cc(Cl)c2O)C1=O)N1CCOCC1 13881417 CUZWMNRZKOVMGH-SDQBBNPISA-N 461.721 2.703 0 40 JFAB Cn1c(CNC(=O)c2cc(S(=O)(=O)NC3CC3)ccc2Br)nc2ccccc21 14092862 XCRDDBWSFLFKMH-UHFFFAOYSA-N 463.357 2.707 0 40 JFAB CC(C)n1ncc2c(C(=O)N3CCN([C@H]4CCS(=O)(=O)C4)CC3)cc(-c3ccccc3)nc21 14237655 YHBUVELSZLXNAL-IBGZPJMESA-N 467.595 2.624 0 40 JFAB Cc1cc(C)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]2[C@@H]2CCCN21 15955075 XOMAFEXJRPUOSK-PNOLHXSVSA-N 459.502 2.506 0 40 JFAB biogenic O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cccc(C(=O)N[C@H](Cc2ccccc2)C(=O)O)c1 16478785 WYVLPOPZAKXVMB-SZPZYZBQSA-N 460.486 2.538 0 40 JFAB C[C@@H]1CCC=C2C[C@H]3OC(=O)[C@@H](CN4CCN(Cc5ccc6c(c5)OCO6)CC4)[C@H]3[C@H](O)[C@@]21C 19369819 OSFUKEIVCIPOJC-WRWUNNQCSA-N 468.594 2.818 0 40 JFAB biogenic CSc1nc2nc(C)c(CCC(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)c(C)n2n1 19676452 WSOPPKQAGBMKHG-UHFFFAOYSA-N 498.594 2.625 0 40 JFAB Cc1ccc(N(Cc2nnc(SCC(=O)N(C)c3ccccc3)n2C)S(C)(=O)=O)cc1 19925932 AZBZQZHERNQLEN-UHFFFAOYSA-N 459.597 2.845 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3nnc(-c4ccccc4C)s3)CC2)cc1 21704621 QONHTWLBUGCXLI-UHFFFAOYSA-N 471.608 2.767 0 40 JFAB CCN(CC)CCn1c(NC(=O)C2CCN(S(=O)(=O)c3cccnc3)CC2)nc2ccccc21 23188551 VABIHMTVPCUTKS-UHFFFAOYSA-N 484.626 2.813 0 40 JFAB O=C(CSc1nnnn1-c1ccc(Cl)cc1)N1CCN(CCOc2ccccc2)CC1 23881544 VWYHEUPLUPXHHM-UHFFFAOYSA-N 458.975 2.631 0 40 JFAB COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(C)cc3)CC2)cc1OC 24609311 XQKFSFMPYPIMJN-UHFFFAOYSA-N 460.596 2.913 0 40 JFAB biogenic CCCOc1ccc(Cc2nn3c(=O)/c(=C\c4ccc(OCC)c(OC)c4)sc3nc2=O)cc1 26779389 CSUWTTYOKKMBNJ-PXLXIMEGSA-N 479.558 2.846 0 40 JFAB CC(C)[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](C)Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)O 28462703 ACOFVTGVEWLMNZ-SYJLOODJSA-N 480.517 2.957 0 40 JFAB CCS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1 30873784 IFQBZAWBAGCMRS-UHFFFAOYSA-N 460.537 2.896 0 40 JFAB O=C(CN1CCc2cc(F)c(F)cc21)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 32935646 CJCLQESYVNZOFS-UHFFFAOYSA-N 471.913 2.640 0 40 JFAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Br)ccc3O[C@@H](C)C(=O)O)C2=O)o1 35203054 VUBKQTUXSIZCGQ-WULZRQGASA-N 493.266 2.774 0 40 JFAB O=C(CCNS(=O)(=O)c1ccc(F)c(F)c1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1 36643928 LQOAMLRLROPVFS-UHFFFAOYSA-N 492.470 2.786 0 40 JFAB CCOc1ccc2nc(Nc3nc(-c4cnc(N5CCN(C)CC5)nc4C)cc(=O)[nH]3)nc(C)c2c1 39404007 HCMAUXSJEXUGJY-UHFFFAOYSA-N 487.568 2.681 0 40 JFAB Cc1cc(S(=O)(=O)N2CCC(C(=O)NCCCN3CCCC3)CC2)ccc1Br 48309307 LSWMCUMLFXINQV-UHFFFAOYSA-N 472.449 2.760 0 40 JFAB COc1cc(/C=C/C(=O)N[C@H](CCSC)C(=O)Nc2ccc3oc(=O)[nH]c3c2)cc2c1OCCO2 69570795 MMQLYXCAWKUGAM-WUTVXBCWSA-N 499.545 2.791 0 40 JFAB O=C1NC(=S)N=C(O)C1=C1C=C(c2ccccc2)N(CCN2CCOCC2)[C@H]2CCCC[C@H]12 96346843 QXGPZMFKSMMFLJ-QUCCMNQESA-N 466.607 2.902 0 40 JFAB CCOc1ccccc1C(=O)N1CCN(C(=O)c2nnn3c2CO[C@H](c2ccccc2)C3)CC1 97161250 QXJBRDCGTFQKRC-QFIPXVFZSA-N 461.522 2.547 0 40 JFAB COc1cccc2s/c(=N/C(=O)c3ccc(S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)cc3)n(C)c12 100846704 XQKJTDBGZLMOSF-MSSWKIBUSA-N 475.592 2.787 0 40 JFAB COc1cc(C2=NO[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)c2cccs2)ccc1OCC(N)=O 102898596 YUWBOPDALJCCEO-GBXCKJPGSA-N 477.498 2.702 0 40 JFAB COCCn1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)c1C 223181144 HYGNQCNXGZWWCY-GOTSBHOMSA-N 457.644 2.841 0 40 JFAB C[C@H](SCc1ccccc1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 224431891 MRYXMVXVELHQJC-SFHVURJKSA-N 464.609 2.524 0 40 JFAB COc1ccccc1OC[C@@H](C)NS(=O)(=O)c1nnc(NC(=O)c2ccccc2C)s1 224495892 VCVANOXOEAUZHU-CQSZACIVSA-N 462.553 2.853 0 40 JFAB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2C(=O)NCCc2ccccc2)cc1 224937644 PRYZJTOJXQIVHA-UHFFFAOYSA-N 481.574 2.927 0 40 JFAB COc1cc(CNS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)cc(OC)c1OC 225507725 CEKVDHGMLNSMRZ-UHFFFAOYSA-N 498.970 2.948 0 40 JFAB CCn1cc(CN2CCO[C@](COc3ccc(Cl)cc3)(CC(=O)N3CCN(C)CC3)C2)c(C)n1 257332007 XVIUTFXYGRMAQK-RUZDIDTESA-N 490.048 2.679 0 40 JFAB CCc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@H](CC)C(=O)NC)S(C)(=O)=O 260855930 GLKMMEJZDCARPX-OAQYLSRUSA-N 459.612 2.611 0 40 JFAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O 260983976 OQEDSJXVCSSEGF-OALUTQOASA-N 475.611 2.793 0 40 JFAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(Cl)c1OCC(=O)Nc1ccccc1 408549589 VIZOPJDUPSYMJA-LICLKQGHSA-N 487.896 2.822 0 40 JFAB CCOC(=O)C1CCN(C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)CC1 408590029 GTSZSFMCYQSQLE-JOCHJYFZSA-N 458.580 2.686 0 40 JFAB CC(C)COC(=O)c1ccc(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 408668827 VQJKKVBJXMGWME-GZEZKRSXSA-N 496.560 2.813 0 40 JFAB Cc1cccc(N2CCN(C(=O)CCCN(c3ccc4c(c3)OCO4)S(C)(=O)=O)CC2)c1C 408703705 GJSHGZGFDNXVQS-UHFFFAOYSA-N 473.595 2.927 0 40 JFAB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccco3)c(=O)n2[C@H]1c1ccccc1OC 409100167 QIGMSKCDMJFWGN-CURYZJDOSA-N 451.548 2.705 0 40 JFAB COc1cc(/C=C2/NC(=O)N(C)C2=O)cc(Br)c1OCC(=O)Nc1ccccc1 409192637 DBWKFYIVFOINRC-OQLLNIDSSA-N 460.284 2.998 0 40 JFAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCC(C)CC3)C2=O)ccc1OCC(=O)OC 409358503 KVQRIAZQVWJWQO-XDHOZWIPSA-N 476.551 2.932 0 40 JFAB CC(C)C[C@H](NC(=O)C[C@@H](c1cc2c(cc1O)OCO2)c1coc2ccccc2c1=O)C(N)=O 524730507 LIBDKBFPZHRMKQ-YJBOKZPZSA-N 466.490 2.766 0 40 JFAB biogenic OC1(CN2CCOC[C@@](O)(COc3cc(F)cc(F)c3)C2)CCN(c2cccc(F)c2)CC1 585285064 BZWQUPXZWTYKQV-XMMPIXPASA-N 466.500 2.578 0 40 JFAB Cc1cccc(CNC(=O)Cn2ncn3nc(-c4ccc(Br)cc4)cc3c2=O)c1 618255099 XZXURXIIHMHUFH-UHFFFAOYSA-N 452.312 2.945 0 40 JFAB CC(C)CCN1CC(=O)NCCCCCOc2cccc(C(=O)NCCN3CCCC3=O)c2C1 643571013 REPCBBMVNCZVQG-UHFFFAOYSA-N 472.630 2.566 0 40 JFAB O=C1CN(Cc2ccccc2)Cc2cc(CC(=O)N3CCOCC3)ccc2OCCCCCN1 643571418 LSUXXKWQLLKKGS-UHFFFAOYSA-N 465.594 2.769 0 40 JFAB Cc1ccnc(Oc2ccc(NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)Cc3ccccc3F)cc2)n1 1622476510 QRXQBSMZYVTJQJ-NQIIRXRSSA-N 450.470 2.859 0 40 JFAB NCc1ccc(C(=O)N2C[C@H](c3ccc(F)cc3)[C@@H](O)[C@H]2C(=O)NCc2ccc(F)cc2)cc1 1848357505 IRQORIJABZRQKK-TZRRMPRUSA-N 465.500 2.709 0 40 JFAB CCc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)Cc3nnnn3C3CCCC3)cc2c1 925919 UKRHCBHNFPGSBJ-UHFFFAOYSA-N 465.602 2.527 0 40 JFAB Cc1cc(C)c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(-n4cnnn4)cc3)C2)c(C)c1 1365311 KMWJKNCCLDEWNU-SFHVURJKSA-N 454.556 2.627 0 40 JFAB O=S(=O)(c1ccc(S(=O)(=O)N2CCC(n3nnc4ccccc43)CC2)cc1)N1CCCCC1 1380571 HBUGZEJSYGSVDF-UHFFFAOYSA-N 489.623 2.632 0 40 JFAB Cc1ccc2c(c1)nnn2C1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1 1380754 AIIGYVSIVQNFOG-UHFFFAOYSA-N 489.623 2.550 0 40 JFAB CC(C)C(=O)N[C@H](NC(=S)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl 2137567 YMALTKWARVIYEZ-MQIPJXDCSA-N 465.834 2.610 0 40 JFAB Cc1cc2c(=O)n(NC(=O)c3c(Br)c(C(F)(F)F)nn3C)c(C)nc2s1 2778758 AKPGFGUGZNIZCS-UHFFFAOYSA-N 450.240 2.974 0 40 JFAB Cc1cc(C)cc(C(=O)N[C@H]2C(=O)N3C(C(=O)O)=C(CSc4nnc(C)s4)CS[C@H]23)c1 2803209 YOGXJTZNMIFKFH-KBXCAEBGSA-N 476.605 2.608 0 40 JFAB COCCCNC(=O)Cn1c(=O)n(CCCCCC(=O)Nc2ccccc2)c(=O)c2sccc21 8682590 WQFHXIGHTSVAHQ-UHFFFAOYSA-N 486.594 2.577 0 40 JFAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cncn4)cc3)CC2)c1C 8718998 NFRARBRNEDRKQK-UHFFFAOYSA-N 453.568 2.648 0 40 JFAB O=C(CSc1nnc(NC(=O)c2cccc(Br)c2)s1)NC[C@@H]1CCCO1 8822599 ARIFCNCEXHSBRN-LBPRGKRZSA-N 457.375 2.940 0 40 JFAB Cc1cc(C)c2c(O)nc(SCC(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)nc2n1 8862506 BVZRGAUQOKXNCK-UHFFFAOYSA-N 473.580 2.863 0 40 JFAB COc1ccc(CCN2C(=O)[C@@](NC(=O)c3ccccc3OC)(C(F)(F)F)N=C2O)cc1OC 9108900 PEKANPMKPYNHGK-NRFANRHFSA-N 481.427 2.700 0 40 JFAB CS(=O)(=O)c1ccc(-c2nnc(NC(=O)CCS(=O)(=O)c3ccc(Cl)cc3)o2)cc1 9346797 KCUIWEFQUNNFIW-UHFFFAOYSA-N 469.928 2.596 0 40 JFAB CC(C)[C@@H](NC(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1)c1nc2ccccc2[nH]1 9349310 JEXXININDAKSNN-LJQANCHMSA-N 464.555 2.944 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(C(F)(F)F)n2C)cc1 9507405 NZXFISCNGMKBMP-UHFFFAOYSA-N 451.496 2.595 0 40 JFAB O=C(NCc1ccc(N2CCCC2=O)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 9512279 RXNSGNTTZAKWGA-GOSISDBHSA-N 459.543 2.670 0 40 JFAB COc1ccc(C2=NN(C(=O)CSc3nnnn3C[C@@H]3CCCO3)[C@H](c3ccco3)C2)cc1 9512713 APSHOOFZKCCFQN-HKUYNNGSSA-N 468.539 2.924 0 40 JFAB Cc1ccc(NC(=O)C2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1S(=O)(=O)N1CCOCC1 9636960 SAILIUUJRQRFGU-CSKARUKUSA-N 497.617 2.906 0 40 JFAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CN1C[C@@H](C(=O)N2CCOCC2)Oc2ccccc21 9717155 SERIMHVOXXVUSG-QHCPKHFHSA-N 475.549 2.554 0 40 JFAB O=C(C(=O)N1CCN(c2ncnc3c2nnn3-c2ccc(Cl)cc2)CC1)c1c[nH]c2ccccc12 9849936 RGHUVHILDPVSSW-UHFFFAOYSA-N 486.923 2.877 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)c3ccc4c(c3)NC(=O)[C@@H](C)S4)CC2)cc1 9884971 NANBXHBIGHAXRW-MRXNPFEDSA-N 459.593 2.965 0 40 JFAB COC[C@H](C)n1c(SCC(=O)N(C)C[C@@H]2COc3ccccc3O2)nc2ccccc2c1=O 10419922 MMIGKASCEOCQJC-DLBZAZTESA-N 469.563 2.994 0 40 JFAB COc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)cc1OC 12791163 NJLJGVNOLRHDRS-GOSISDBHSA-N 476.551 2.507 0 40 JFAB COc1ccc(CNC(=O)COC(=O)[C@@H](CC(C)C)N2C(=O)c3ccccc3C2=O)cc1OC 13137755 COLQGUVLHLQYEI-LJQANCHMSA-N 468.506 2.574 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2cc(=O)[nH]c3ccccc23)c1 13638248 CDRNXJWUVXRPEC-UHFFFAOYSA-N 484.578 2.648 0 40 JFAB CCCn1c(CCC(=O)Nc2ccccc2N2CCCC2=O)nc2cc(S(N)(=O)=O)ccc21 14095845 RXWUHFMVKOSZEA-UHFFFAOYSA-N 469.567 2.792 0 40 JFAB CSc1ncccc1C(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 14241581 HWPRGQOMIZNHTA-UHFFFAOYSA-N 456.387 2.713 0 40 JFAB CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(NCCCN2CCCC2=O)s1 15943667 WFNCEEOWFYNUCX-UHFFFAOYSA-N 485.653 2.892 0 40 JFAB COc1ccc([C@H](c2nnnn2Cc2ccccc2)N2CCN(C(=O)c3ccco3)CC2)cc1OC 19560059 KSYDYKLUJCDBBH-XMMPIXPASA-N 488.548 2.879 0 40 JFAB COc1ccc(OCCNC(=O)c2cc(-c3cccs3)n([C@H]3CCS(=O)(=O)C3)n2)cc1 20397464 HCTMASOUFCCOIK-HNNXBMFYSA-N 461.565 2.789 0 40 JFAB CC(=O)N1CCc2cc(NC(=O)c3ccccc3NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)ccc21 22700063 PYFTVNOWYYDGBL-UHFFFAOYSA-N 491.529 2.818 0 40 JFAB CCOc1ccc(CN(CC)C(=O)CN(C)S(=O)(=O)c2ccc3c(c2)OCCCO3)cc1OC 22840992 KYYJBEOGEQPPMW-UHFFFAOYSA-N 492.594 2.924 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N(C)Cc1ccccc1OC(F)(F)F 24993641 KWJDOYNEQPLNKH-UHFFFAOYSA-N 488.484 2.887 0 40 JFAB CN(CC(=O)N1CCC(Cc2ccccc2)CC1)S(=O)(=O)c1ccc2c(c1)OCCCO2 29327867 GXZWQOVSDWAYQD-UHFFFAOYSA-N 458.580 2.950 0 40 JFAB O=C(CCc1ccc2c(c1)OCO2)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 32845711 XPEANVKMJXSLSP-UHFFFAOYSA-N 487.397 2.705 0 40 JFAB COc1cc(NC(=O)CN2CCC3(CC2)N=C(c2ccc(C)c(C)c2)C(=O)N3)cc(OC)c1 35430677 BZJCHCRAUKTDLF-UHFFFAOYSA-N 450.539 2.670 0 40 JFAB Cc1ccc(S(=O)(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H](C(=O)Nc3ccccn3)C2)cc1 40146974 FYWCMTIDZAVFJV-TZIWHRDSSA-N 472.611 2.960 0 40 JFAB O=C(CCn1c(=O)c2ccccc2n2c(=O)n(Cc3ccccc3F)nc12)NC1CCCCC1 48988724 BRMHUEREBXKEEF-UHFFFAOYSA-N 463.513 2.837 0 40 JFAB COc1ccc(Cn2nnnc2[C@@H](c2cc3cc(C)cc(C)c3[nH]c2=O)N2CCC(O)CC2)cc1 57589800 GWYCWKVTHINLHC-XMMPIXPASA-N 474.565 2.734 0 40 JFAB Cn1cc(C(=O)NCC2CCN(C(=O)c3cn(-c4ccccc4)nc3-c3cccnc3)CC2)cn1 58190837 KINYTRJEJFBQCN-UHFFFAOYSA-N 469.549 2.950 0 40 JFAB CCOC(=O)C1=C(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)NC(=O)N[C@@H]1c1ccc(F)cc1 95100968 JIIWNXTVJPBJHZ-XMMPIXPASA-N 496.539 2.543 0 40 JFAB O=C(CN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1)NCCOC(=O)c1ccccc1 95481844 QYWACDGXUJCUJW-UHFFFAOYSA-N 463.515 2.615 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(OCC)c(C)c3)CC2)cc1C 95946037 SLYFWSJRUTWPPY-UHFFFAOYSA-N 482.624 2.796 0 40 JFAB O=C(NC[C@@H]1CCCCN1Cc1ccccc1)c1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1 107494322 NOWQVHFJOCZEKT-XZOQPEGZSA-N 471.623 2.928 0 40 JFAB CC[C@@H]1CCCCN1c1nc(=O)c2c([nH]1)NC(=O)C[C@H]2C(=O)Nc1ccc(OC)cc1OC 139120809 KFLKWJPMQZWBQU-UKRRQHHQSA-N 455.515 2.621 0 40 JFAB COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc(I)c1O 205855881 SGFUXNSEYJOIRU-MDWZMJQESA-N 488.303 2.664 0 40 JFAB C[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCN(C)CC2)ccc1Cl)c1ccc2c(c1)OCCO2 222723162 FNAPCHXKEMEGQJ-OAHLLOKOSA-N 479.986 2.538 0 40 JFAB CC[C@@H](NS(=O)(=O)c1nnc(NC(=O)c2cccc(C)c2)s1)c1ccc(S(C)(=O)=O)cc1 222777421 AERGFPKXCMRODY-QGZVFWFLSA-N 494.620 2.932 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 222864654 FYOMKQADLGKIHS-IBGZPJMESA-N 475.611 2.713 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 223167975 YPONBJDCIXUUGR-GOSISDBHSA-N 469.966 2.799 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C 223713535 BBHFBJGXEWVRLZ-INIZCTEOSA-N 499.008 2.645 0 40 JFAB COc1cc(N(CC(=O)NCCOc2cccc(C)c2C)S(C)(=O)=O)c(OC)cc1Cl 223953073 SIZICQLBXSDQJK-UHFFFAOYSA-N 470.975 2.935 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 224024795 UTZSLPHGSOEGSY-KRWDZBQOSA-N 496.029 2.976 0 40 JFAB COc1ccccc1O[C@@H](C)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224403281 VYHLHMKUTMQLHM-SFHVURJKSA-N 462.568 2.832 0 40 JFAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 224655063 PFKGJUMWUPTASQ-MRXNPFEDSA-N 467.538 2.673 0 40 JFAB COC(=O)c1cccc(NC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c1C 225623139 QGQUGXLDZVQZPW-UHFFFAOYSA-N 462.524 2.738 0 40 JFAB COc1ccc(CN(C(=O)CN(c2ccc(F)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1 225672226 OQRUVQUIDQLYAX-KRWDZBQOSA-N 479.574 2.542 0 40 JFAB Cc1nn(C)cc1C(=O)N1CCC[C@](COc2cccc(Cl)c2)(CC(=O)N2CCN(C)CC2)C1 257344334 ZWSYKXXWPPFLSG-VWLOTQADSA-N 488.032 2.847 0 40 JFAB Cn1c(CN2CCOCC2)nnc1SCC(=O)N1c2ccccc2S[C@H]2C=CC=C[C@H]21 408536911 TZCLNFAPXFSAPS-AEFFLSMTSA-N 455.609 2.742 0 40 JFAB CCc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NC[C@H]4CCCO4)CC3=O)cc2)cc1 408615796 SHQQJDGOBLBVIY-WMZHIEFXSA-N 465.550 2.915 0 40 JFAB COc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(C(=O)OC(C)C)cc3)C2)c(OC)c1 408657935 QDNUTVHIIWBYHZ-QGZVFWFLSA-N 484.505 2.804 0 40 JFAB O=C(NCc1nc(-c2ccc(F)cc2)n[nH]1)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 591806182 XDVMPQJWLZGDIV-UHFFFAOYSA-N 489.437 2.600 0 40 JFAB O=C1CC2(CCN(S(=O)(=O)c3cccc(F)c3)CC2)n2nccc2N1Cc1ccncc1 1772596472 KFWQSEUMVOEHLA-UHFFFAOYSA-N 455.515 2.534 0 40 JFAB COc1nccnc1NS(=O)(=O)c1ccc(NC(=O)c2cc3ccccc3oc2=O)cc1 949248 RUHKUSQLRISAEW-UHFFFAOYSA-N 452.448 2.645 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1 3209592 VHQNLPCCQCGZKW-UHFFFAOYSA-N 467.594 2.983 0 40 JFAB CCOc1ccccc1N(CC(=O)NC[C@@H]1CCCO1)C(=O)CCC(=O)Nc1ccccn1 4091954 NMLQMDKFCPRUTF-SFHVURJKSA-N 454.527 2.527 0 40 JFAB Cc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCC(=O)NCc2ccco2)[nH]n1 5067710 JXDVUXWKNRTLSU-UHFFFAOYSA-N 480.550 2.848 0 40 JFAB COc1cc2cc([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCc4ccccc43)c(=O)[nH]c2cc1OC 6136456 FZROWPWTZPBPMU-KOSHJBKYSA-N 488.548 2.863 0 40 JFAB C[C@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)C1=O 8894298 WTTQZPVAJJTBFJ-FQRUVTKNSA-N 491.569 2.827 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)Nc2nc(-c3cccs3)cs2)c1 9223217 YAHDIUWEMCTYIY-UHFFFAOYSA-N 452.583 2.703 0 40 JFAB CC(=O)OC(OC(C)=O)[C@]12C=C[C@H](O1)[C@H]1C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)[C@@H]12 9426259 DIPYURAAKXFSKI-NRTGNBEESA-N 473.787 2.624 0 40 JFAB O=C(CSc1nnnn1-c1ccccc1)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 9491140 SSTKCHYDHUOVET-UHFFFAOYSA-N 472.596 2.958 0 40 JFAB Cn1c(=O)c2c(n(Cc3ccccc3)c1=O)NC(=O)[C@@H]2CC(=O)N[C@H]1CCSc2ccc(F)cc21 9515064 QPLVKWRITRHLOG-MSOLQXFVSA-N 494.548 2.514 0 40 JFAB Cc1c(Cl)cccc1-n1c(SCC(=O)N[C@@H]2CCS(=O)(=O)C2)nnc1-c1ccncc1 9613513 LFNKWPDWXMYSDF-OAHLLOKOSA-N 477.999 2.687 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CNC(=O)c1cccs1 9633185 DPZUPMOCVOROBR-UHFFFAOYSA-N 451.570 2.690 0 40 JFAB Cc1cccc(N(CC(=O)Nc2ccccc2C(=O)NCc2cccnc2)S(C)(=O)=O)c1 9667940 YTBBJRVRQQDNGV-UHFFFAOYSA-N 452.536 2.725 0 40 JFAB COc1ccc(-c2nnc(SCC(=O)N3CCN(c4ccccn4)CC3)n2C[C@@H]2CCCO2)cc1 9778420 NRFUKWHPQLVCIF-NRFANRHFSA-N 494.621 2.969 0 40 JFAB COc1ccc(-n2nnc3c(N4CCN(C(=O)CSCc5ccccc5)CC4)ncnc32)cc1 9850301 ZCURAJNCOZYOJH-UHFFFAOYSA-N 475.578 2.801 0 40 JFAB COC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@H](C)CC(=O)N1CCN(c2ccccc2)CC1 9892528 CQPWXAGTJUXFTA-REWPJTCUSA-N 451.567 2.652 0 40 JFAB C[C@H](NC(=O)CNc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)c1ccccc1 9909194 IIUZWKYSNVATMF-IBGZPJMESA-N 472.611 2.597 0 40 JFAB O=C(CSc1nnnn1-c1ccccc1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 9953514 SGZJDUCVTZVPKS-UHFFFAOYSA-N 472.596 2.958 0 40 JFAB CCn1cnc2c1c(=O)n(CC(=O)N[C@@H]1CCSc3c(F)cccc31)c(=O)n2Cc1ccccc1 10098466 GCRXEZBMYOAIMK-LJQANCHMSA-N 493.564 2.920 0 40 JFAB Cc1cc(-n2c(C)cc(C(=O)COC(=O)CN3C(=O)N[C@]4(CCCC[C@H]4C)C3=O)c2C)no1 10758426 XXPKBJWYTPMIMG-ZLOXQWCVSA-N 456.499 2.617 0 40 JFAB O=C(NC1CCCC1)C(=O)N(Cc1ccco1)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccc(F)cc1 12640848 MMBKEGRJHZHNBI-IFMALSPDSA-N 471.529 2.843 0 40 JFAB C[C@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(Cc2ccc(C(=O)Nc3ccccc3)cc2)C1=O 12790189 VBIBDPQNACIZNL-RUZDIDTESA-N 467.489 2.882 0 40 JFAB O=C(OCC(=O)N1CCN(Cc2ccccc2)C1=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1 12813696 SBRISULENNSHFA-UHFFFAOYSA-N 499.589 2.873 0 40 JFAB C[C@@H](OC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)C(=O)N1c2ccccc2NC(=O)C1(C)C 12978908 JSTQYHILLMYWHH-MRXNPFEDSA-N 485.562 2.780 0 40 JFAB CC[C@@]1(c2ccc(C)cc2)NC(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)C1=O 13113352 LNNRPLDIYNLRET-VWLOTQADSA-N 498.605 2.965 0 40 JFAB Cc1ccccc1N(CC(=O)NCc1ccco1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1 13503242 XKNBZIIKLYUAPX-UHFFFAOYSA-N 475.954 2.869 0 40 JFAB O=C(CN[C@@H]1CCCc2ccccc21)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 13522602 MVBSHUFHCPQGHS-HXUWFJFHSA-N 463.987 2.967 0 40 JFAB CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@H]1CC(=O)N(C)c2ccccc21 14018608 XYQKFOMYIYQNKA-IBGZPJMESA-N 487.578 2.584 0 40 JFAB CNS(=O)(=O)c1ccc(NC(=O)CSc2nnc(C3CC3)n2Cc2ccccc2)cc1 14170454 XTPINZVCUNZYBG-UHFFFAOYSA-N 457.581 2.843 0 40 JFAB C[C@H](C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1)N1CCC(C(=O)Nc2ccccc2)CC1 15507839 ZIHFRJRDIBXMKL-QGZVFWFLSA-N 458.584 2.615 0 40 JFAB COc1ccc(-n2nnc3c(N4CCN(C(=O)Cc5ccc(Cl)cc5)CC4)ncnc32)cc1 15884062 FUMWWCSHYLUAAL-UHFFFAOYSA-N 463.929 2.764 0 40 JFAB CCOC(=O)c1sc(NC(=O)[C@@H](C)Sc2nc(=O)n3ccccc3n2)c(C(=O)OCC)c1C 16048069 HZFSTOYDDNCQCA-GFCCVEGCSA-N 490.563 2.932 0 40 JFAB C[C@@H](OC(=O)CCNS(=O)(=O)c1ccc(Cl)cc1)C(=O)N1c2ccccc2NC(=O)C1(C)C 16989294 BLQRWQZBLGBESB-CQSZACIVSA-N 493.969 2.704 0 40 JFAB Cc1ccc(C)c(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2ccccc2F)c1 17026666 VHGXMMPRXAYQFX-UHFFFAOYSA-N 480.525 2.721 0 40 JFAB COc1ccc([C@H](C)NC(=O)CN(C)S(=O)(=O)c2ccc(Br)cc2)cc1OC 20011992 AYUNLXGUPUFDJH-ZDUSSCGKSA-N 471.373 2.964 0 40 JFAB Cc1cc(Cl)ccc1O[C@H](C)C(=O)NCc1ccccc1S(=O)(=O)N1CCOCC1 21072401 WMELDYBZSKUQAI-MRXNPFEDSA-N 452.960 2.753 0 40 JFAB O=S(=O)(c1cccc(F)c1)N1CCN(Cc2cc3c(cc2Br)OCCO3)CC1 23866163 CKCZVXNGYSDRSC-UHFFFAOYSA-N 471.348 2.866 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C1(S(=O)(=O)c2ccccc2)CCCC1 24950971 XSYKATGXHCXLOW-UHFFFAOYSA-N 450.582 2.971 0 40 JFAB Cc1ccc2c(c1)c1c3n2CCN(S(=O)(=O)c2ccc4c(c2)n(C)c(=O)c(=O)n4C)[C@@H]3CCC1 30952723 JLBIAWVOXZTNDK-OAQYLSRUSA-N 478.574 2.582 0 40 JFAB CC(C)c1ccc(NS(=O)(=O)c2cccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)c2)cc1 31772929 RWTKXJTYNDUSON-IBGZPJMESA-N 457.595 2.572 0 40 JFAB CC(=O)Nc1ccc(CC(=O)Nc2ccc(Cl)cc2C(=O)N2CCC[C@H](C(N)=O)C2)cc1 32925809 LGBMQJVJPWUZKO-INIZCTEOSA-N 456.930 2.817 0 40 JFAB CCCCOc1ccc(C(=O)NCC(=O)NC[C@@H](c2ccc(OC)cc2)N2CCOCC2)cc1 33026067 HLCYFBCUCSYREI-DEOSSOPVSA-N 469.582 2.794 0 40 JFAB CS(=O)(=O)NCCc1ccc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)s1 33231584 NYMXBBLSLWOVKS-QGZVFWFLSA-N 450.582 2.978 0 40 JFAB O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1)Nc1nccs1 35286671 KFGQFCXVZXHQTG-UHFFFAOYSA-N 479.809 2.504 0 40 JFAB O=C(CSc1nnc(N2CCN(C(=O)c3ccccc3F)CC2)s1)NCc1ccco1 38666646 BADJBOSAZDRQPX-UHFFFAOYSA-N 461.544 2.641 0 40 JFAB COCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)cc3)c(=O)n2[C@@H]1c1cccs1 95951215 JFZFRMFQXHKPAN-ITICKHJUSA-N 454.573 2.795 0 40 JFAB CSCC[C@H](NC(=O)Cn1nc(-c2ccccc2F)ccc1=O)c1nnc2ccccn12 96116734 PMZUPNHPKZGGGR-SFHVURJKSA-N 452.515 2.703 0 40 JFAB CCC[C@]1(C(=O)OC)N[C@@H](c2ccc(OC)c(OC)c2)[C@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]21 100422574 FRBXZKHVONDOQG-MSZDEVHKSA-N 496.516 2.595 0 40 JFAB CCn1/c(=N\C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2cc(F)cc(F)c21 100823728 NBSQAQNLRXLUAM-BSYVCWPDSA-N 467.519 2.763 0 40 JFAB O=C(Nc1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@H]2c3ccccc3C=NN21 101343925 OJHUXZMWWNUPKG-KEZOAJOQSA-N 480.480 2.933 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 223433803 DGRLJPHZZLXGLH-HXUWFJFHSA-N 496.029 2.976 0 40 JFAB COCCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1 224057376 XMLJGVHBEXWWAM-UHFFFAOYSA-N 457.552 2.553 0 40 JFAB C[C@H](C(=O)NCc1ccc(CN2CCOCC2)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O 224556203 HXLCJSHLPUPPQH-QGZVFWFLSA-N 466.003 2.643 0 40 JFAB COc1ccc(N(CC(=O)Nc2nnc(SCC(C)C)s2)S(C)(=O)=O)cc1OC 225682508 DBXYNBYQMNZOAP-UHFFFAOYSA-N 460.603 2.708 0 40 JFAB CCc1cc2c(NCCCC(=O)N3CCC[C@]4(CC3)Cc3c(N)nc(N)nc3O4)ncnc2s1 257206148 BCBCCMKKFIBQHY-QHCPKHFHSA-N 482.614 2.787 0 40 JFAB CN(C)c1ncc(-c2cccc(Cl)c2)c([C@H]2CCCCN2C(=O)c2ccc(=O)n(CC(N)=O)c2)n1 257312418 UNWATPXJQMZOOX-HXUWFJFHSA-N 494.983 2.877 0 40 JFAB COc1cccc(N(CC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)S(=O)(=O)c2ccccc2)c1 408616112 VYJWLVBUTAPQCT-UHFFFAOYSA-N 480.546 2.720 0 40 JFAB Cc1cc(I)ccc1NC(=O)COC(=O)c1cccc(N2C(=O)C=CC2=O)c1 409218124 CXNDZPDMLOONJY-UHFFFAOYSA-N 490.253 2.825 0 40 JFAB Cn1c(CCNC(=O)c2ccccc2Cl)nnc1SCC(=O)N1CCN(c2ccccc2)CC1 633920 VMKKFWLPMSWRCY-UHFFFAOYSA-N 499.040 2.882 0 40 JFAB O=C(CSc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)o1)c1ccc(F)cc1 901084 DUGAQNZFHGPZJT-UHFFFAOYSA-N 463.512 2.872 0 40 JFAB C[C@@H]1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)NC[C@H]2OCCc3ccccc32)cc1 1351075 DGSGBNHKMZXCHL-VGOFRKELSA-N 464.609 2.842 0 40 JFAB COC(=O)c1c(NC(=O)COC(=O)CCN2C(=O)c3ccccc3C2=O)sc2c1CC[C@H](C)C2 2888532 VQSKTNXJZHZEEJ-ZDUSSCGKSA-N 484.530 2.828 0 40 JFAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NC(=S)N2CCOCC2)cc1OC 3215449 BGWZLTAXILHCMA-UHFFFAOYSA-N 452.536 2.903 0 40 JFAB COc1ccc(C(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cc1S(=O)(=O)N1CCCC1 8880680 BJNKVZPEYMKEIC-UHFFFAOYSA-N 488.349 2.977 0 40 JFAB COC(=O)C1=C(N)Oc2cc(C)n(CCc3ccc(OC)c(OC)c3)c(=O)c2[C@@H]1c1ccncc1 9009872 KUCHAGNROIBQHP-NRFANRHFSA-N 477.517 2.679 0 40 JFAB CC1CCN(S(=O)(=O)c2ccc(NC(=O)CCCN3C(=O)NC4(CCCC4)C3=O)cc2)CC1 9054322 WGPXEHICGONPTM-UHFFFAOYSA-N 476.599 2.691 0 40 JFAB O=C(NCCc1ccc2c(c1)OCCO2)c1ccc(Cl)c(S(=O)(=O)NCc2cccnc2)c1 9379242 KXNWGGCDUUBITG-UHFFFAOYSA-N 487.965 2.957 0 40 JFAB O=C(COC(=O)Cn1cnc2ccccc21)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl 9403688 PSZDLNBZRNXOTA-UHFFFAOYSA-N 476.942 2.656 0 40 JFAB O=C(N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccccc1Cl)C1CCCCC1 9419924 VWAXESOGXQZDTM-LJQANCHMSA-N 470.835 2.585 0 40 JFAB O=C(CSc1nnc(N2CCOCC2)n1Cc1ccccc1)N1CCC(c2ccccc2)=N1 9580611 CGINZZUCQFTCGH-UHFFFAOYSA-N 462.579 2.892 0 40 JFAB Cc1occc1-c1nnc(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)n1-c1ccccc1 9713771 RRYQADPVTCUHAO-UHFFFAOYSA-N 464.507 2.578 0 40 JFAB COC(=O)Cn1/c(=N/C(=O)CCSc2ccccc2)sc2cc(S(C)(=O)=O)ccc21 9809736 DVAXOWBZCUDWGS-MRCUWXFGSA-N 464.590 2.889 0 40 JFAB COC(=O)C1=C(C(=O)c2cccc(OC)c2)[C@H](c2ccc(Br)cc2)n2nnnc2N1 10232298 QOKGILKNVPXHFO-KRWDZBQOSA-N 470.283 2.769 0 40 JFAB CCOc1cc(C(=O)N2CCCc3c(C(=O)OC)cccc32)ccc1OCC(=O)N1CCOCC1 12794190 HAPUJDBVQYSSHY-UHFFFAOYSA-N 482.533 2.703 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(Cn3nnn(CCc4cccs4)c3=S)CC2)c(C)c1 12867815 BEQGSHRFMKDACM-UHFFFAOYSA-N 478.669 2.694 0 40 JFAB O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)cc1)NCC(=O)Nc1ccccc1Br 12926502 MMMVRFCCOFSITR-UHFFFAOYSA-N 494.411 2.921 0 40 JFAB Cc1cccc2c(=O)n(CCC(=O)N(C)CC(=O)Nc3ccccc3Br)cnc12 12927346 QXTFBQQPPVEUAW-UHFFFAOYSA-N 457.328 2.955 0 40 JFAB COc1cc(CNC(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)ccc1OC(F)F 13005450 BEDQLZCYHUKVBZ-UHFFFAOYSA-N 479.505 2.774 0 40 JFAB CC(C)Cn1c(SCC(=O)c2ccc[nH]2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 13038039 FGCDCLSTCBVYNX-UHFFFAOYSA-N 489.623 2.925 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(Br)cc1 13141693 PEXXLZFOBWDQMS-UHFFFAOYSA-N 455.330 2.731 0 40 JFAB COc1ccc([C@@H](c2nnnn2C[C@H]2CCCO2)N2CCN(c3ccccc3)CC2)c(OC)c1 13504473 GBLLHUHYRUAREB-QPPBQGQZSA-N 464.570 2.781 0 40 JFAB O=c1[nH]ncc(N2CCN(Cc3nc4scc(-c5cccs5)c4c(=O)[nH]3)CC2)c1Cl 14141860 KPYYBSZKRIDFBS-UHFFFAOYSA-N 460.972 2.772 0 40 JFAB C[C@H](OC(=O)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)C(=O)Nc1ccccc1F 14157289 HGWQVAYRDIFZIH-GJZGRUSLSA-N 459.499 2.557 0 40 JFAB CC(=O)N1CCc2cc(C(=O)[C@H](C)OC(=O)C3CCN(S(=O)(=O)c4ccccc4)CC3)ccc21 14247545 ODMDONYRTUDYEC-KRWDZBQOSA-N 484.574 2.811 0 40 JFAB COc1ccc(Cc2nn3c(=S)n(CC(=O)Nc4c(C)cccc4C)nc3[nH]c2=O)cc1 16778143 OMHUSSSOJVSXJR-UHFFFAOYSA-N 450.524 2.804 0 40 JFAB Cc1ccc2nc(COC(=O)[C@H](Cc3ccccc3)N3C(=O)c4ccccc4C3=O)cc(=O)n2c1 18422253 LCUHOQAIGKYFNE-QFIPXVFZSA-N 467.481 2.954 0 40 JFAB Cc1ccc(NC(=O)C[S@@](=O)CC(=O)N(CC(=O)NC2CCCC2)c2ccc(F)cc2)cc1 20097717 CHKKEHSGAQOXAH-XIFFEERXSA-N 473.570 2.913 0 40 JFAB CCOc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccc(O)cc4)N[C@@](CCSC)(C(=O)OC)[C@@H]3C2=O)cc1 20150716 CJNJMFNRNBHDNJ-UPUUWEMXSA-N 484.574 2.906 0 40 JFAB COc1cc(C(=O)Nc2ccccc2S(=O)(=O)N2CCC[C@H]2OC(C)=O)cc(OC)c1OC 20310429 RCQRVOMFOIVTLL-HXUWFJFHSA-N 478.523 2.638 0 40 JFAB COc1ccccc1C1=NS(=O)(=O)N(C)C(C(=O)Nc2cnn(Cc3ccccc3C)c2)=C1 20418681 LCGJKOOBZYBVPT-UHFFFAOYSA-N 465.535 2.750 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3cccc(OC)c3)CC2)NC(=O)N[C@H]1c1ccc(F)cc1 20557854 ATLBGKKDTFETHN-QHCPKHFHSA-N 468.529 2.828 0 40 JFAB CC(C)CN1CCO[C@@H](CNC(=O)c2cc(S(=O)(=O)NC3CC3)c(Cl)cc2Cl)C1 22693749 NGEOHWDCXFJCOY-AWEZNQCLSA-N 464.415 2.521 0 40 JFAB CS(=O)(=O)c1ccc2nc(NC(=O)CCC(=O)N3CCN(c4ccccc4F)CC3)sc2c1 27913593 YHAUWHWJHYUHRB-UHFFFAOYSA-N 490.582 2.906 0 40 JFAB CCn1c(=O)c2ccccc2n(CC(=O)Nc2nc3c(s2)CN(C(=O)OC(C)(C)C)CC3)c1=O 29570726 SDEDZQKNORLULX-UHFFFAOYSA-N 485.566 2.572 0 40 JFAB Cc1cnc2c(S(=O)(=O)N3CCN([C@H](C)C(=O)N4C[C@@H](C)C[C@@H](C)C4)CC3)cccc2c1 29834235 UNCGEHQZRWDZJW-HSALFYBXSA-N 458.628 2.743 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)N2CCC[C@@H]2c2nc3ccccc3s2)c1 31388821 MQOCKJNZOZSYKZ-GOSISDBHSA-N 474.608 2.852 0 40 JFAB Cc1cccc(N2CCN(CCNC(=O)CCn3cnc4sc5c(c4c3=O)CCCC5)CC2)c1 31544336 XGGFCXRXTLZKHW-UHFFFAOYSA-N 479.650 2.974 0 40 JFAB Cc1ccc(S(=O)(=O)CCc2nc(S(=O)(=O)c3ccc(C)cc3)c(N3CCOCC3)o2)cc1 33316541 ANRGZXYSRQRHFI-UHFFFAOYSA-N 490.603 2.977 0 40 JFAB COC(=O)c1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(C)cc3)c(=O)c3ccccc32)cc1 40478481 CLQOVQCOYOKSLB-UHFFFAOYSA-N 457.486 2.945 0 40 JFAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccc(Cl)cc3)CC1)n2Cc1ccc(F)cc1 56952733 ACRUKOBXIHFIGD-UHFFFAOYSA-N 482.947 2.586 0 40 JFAB CCOC(=O)C1=C(CN2CCC[C@H](C(=O)OCC)C2)NC(=O)N[C@@H]1c1ccccc1OCC 67286805 NVGDSRQUOXYCCK-HRAATJIYSA-N 459.543 2.532 0 40 JFAB CCCN(C)C(=O)c1cn(CCC)nc1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1 67337660 AZHVPZDRUZBLDG-UHFFFAOYSA-N 468.023 2.939 0 40 JFAB Cc1ccc(S(=O)(=O)N2C[C@@H]3OCC(=O)N(Cc4ccc(OC(F)(F)F)cc4)[C@@H]3C2)cc1 67897631 XJOIUCYNGGMLIP-MOPGFXCFSA-N 470.469 2.694 0 40 JFAB biogenic,in-vitro Cn1c(=O)c2c(nc(CN3CCc4ccccc4C3)n2Cc2ccc(Br)cc2)n(C)c1=O 96306529 NDFSJGJFJVAVJB-UHFFFAOYSA-N 494.393 2.803 0 40 JFAB COc1cc(C(=O)NCCN2C(=O)S/C(=C/c3ccc4c(c3)OCO4)C2=O)cc2c1OCCO2 96875438 GGMATJYBYBQHDL-DJKKODMXSA-N 484.486 2.661 0 40 JFAB CC[C@H]1CCCCN1c1nc(=O)c2c([nH]1)NC(=O)C[C@H]2C(=O)Nc1cc(OC)c(OC)c(OC)c1 139113764 GOWFFJGARZCUAZ-LSDHHAIUSA-N 485.541 2.629 0 40 JFAB COC(=O)[C@H]1CN(C(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc2C)c2ccccc2O1 222783285 RUMNWKKQEDYVBE-JOCHJYFZSA-N 488.562 2.516 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O 222955116 VZADQIKIYOIFFE-OAHLLOKOSA-N 499.992 2.807 0 40 JFAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2C[C@@H]2CCCO2)N1CCCN1CCOCC1 223177970 WWNPZXYZNBTLPS-WWPVKYPJSA-N 455.628 2.757 0 40 JFAB O=C(CSCc1cccc(Cl)c1)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 224431451 SJEQHXNSIJUEMQ-UHFFFAOYSA-N 485.027 2.789 0 40 JFAB Cc1ccc(-c2nnc(NC(=O)CN(c3ccc4c(c3)OCCO4)S(C)(=O)=O)s2)cc1 225728089 DXZRYWZRUHZACK-UHFFFAOYSA-N 460.537 2.689 0 40 JFAB CN1CCN(C(=O)C[C@H]2CN(C(=O)CCn3cnc4ccccc43)CC[C@@H]2Oc2ccccc2)CC1 257248259 JCVYVLJCWJEJRA-NVQXNPDNSA-N 489.620 2.887 0 40 JFAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(I)cc1 408987645 GEIHPPYNFDBIEQ-GOSISDBHSA-N 486.375 2.953 0 40 JFAB COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)[C@@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)C1 524729879 MVLXJSAAAKKOLW-BHDDXSALSA-N 471.598 2.503 0 40 JFAB biogenic Cc1noc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)N3C(=O)c4ccccc4C3=O)cc2)c1C 941893 NRQRWYBHTKRSMK-CQSZACIVSA-N 468.491 2.715 0 40 JFAB O=C(Nc1cccc2ccccc12)[C@H]1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1 1365372 TWLMGGVJSJAAIN-SFHVURJKSA-N 462.535 2.855 0 40 JFAB Cc1ccc([C@@]2(C)NC(=O)N(CC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)C2=O)cc1 2646327 PIWOKQMSDQXYHD-XMMPIXPASA-N 469.563 2.820 0 40 JFAB CCn1cc(S(=O)(=O)N2CCC[C@@H](c3nc4c5cnn(-c6ccccc6)c5ncn4n3)C2)c(C)n1 2809455 XROIDWNKVFXZSG-QGZVFWFLSA-N 491.581 2.556 0 40 JFAB Cc1ccc(C)c(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1 3529832 RIRBDWHEODPRDN-UHFFFAOYSA-N 450.944 2.647 0 40 JFAB COc1ccc(CNC(=O)CSc2ncc(S(=O)(=O)c3ccc(C)c(Cl)c3)c(=O)[nH]2)cc1 8609599 SFWZTFYQOUSCPD-UHFFFAOYSA-N 493.994 2.982 0 40 JFAB COc1ccc(/C=C2\SC(=O)N(CCNC(=O)[C@@H]3CC(=O)N(c4ccccc4)C3)C2=O)cc1OC 8861377 GXSIFMIIPGODRK-OJSPLJLUSA-N 495.557 2.909 0 40 JFAB Cc1c(CCC(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2O)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12 9304005 FRYWEYRCEHFHJG-RTWAWAEBSA-N 499.516 2.860 0 40 JFAB CCOC(=O)c1ccc(NC(=O)Cn2ccn3nc(-c4ccc(OC)c(OC)c4)cc3c2=O)cc1 9321262 WBYQTDUYLQKVRM-UHFFFAOYSA-N 476.489 2.996 0 40 JFAB C[C@@H](NC(=O)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1)c1ccc(-n2ccnc2)cc1 9338037 DZGQHIJVYGDZAR-UTKZUKDTSA-N 454.552 2.821 0 40 JFAB Cc1nc2ccccc2n1CCNC(=O)c1ccc(Cl)c(S(=O)(=O)NC[C@@H]2CCCO2)c1 9378335 HNBWXFCNFRLUSB-KRWDZBQOSA-N 476.986 2.885 0 40 JFAB CC(=O)N[C@@H](CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1)c1ccccc1 9515008 GEKFFESOEMIUJO-DEOSSOPVSA-N 469.607 2.666 0 40 JFAB CC1CCN(S(=O)(=O)c2ccc(NC(=O)CNC(=O)c3ccc(N4CCCC4=O)cc3)cc2)CC1 9585668 XOJUOACQWJVKBQ-UHFFFAOYSA-N 498.605 2.603 0 40 JFAB C[C@]1(c2cc(F)ccc2F)NC(=O)N(CC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)C1=O 9877113 HSHGRMKAPOIWGS-HOYKHHGWSA-N 471.460 2.867 0 40 JFAB Cc1cccc(C)c1NC(=O)CN(C)CC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1Cl 12631052 ISOYRWVGGBNPEV-UHFFFAOYSA-N 466.991 2.716 0 40 JFAB Cc1csc2nc(COC(=O)C3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)cc(=O)n12 13041026 ODPVEMJVPSNYHU-UHFFFAOYSA-N 481.983 2.862 0 40 JFAB COc1ccc(CCN2C(=O)C[C@H](N3CCN(c4ccccc4Cl)CC3)C2=O)cc1OC 13096819 DYBAWOGKZSXNNZ-FQEVSTJZSA-N 457.958 2.849 0 40 JFAB CC[S@](=O)c1ccccc1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 13137821 FZZLYTLIVZZMTN-WJOKGBTCSA-N 478.592 2.784 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@H]1c1cccs1 13591025 ACJHALFTFXKSAP-SRKIZSPNSA-N 498.582 2.794 0 40 JFAB CCOc1cc2c(cc1CNC(=O)CN1C(=O)N[C@H](Cc3c[nH]c4ccccc34)C1=O)O[C@@H](C)C2 14094933 SHABSDIGRDYRRZ-YCRPNKLZSA-N 476.533 2.669 0 40 JFAB CC1CCC2(CC1)NC(=O)N(NC(=O)CSc1nnc([C@H](C)Oc3ccccc3F)o1)C2=O 14196760 ZAURAYIQUDZBBC-LAMFTWINSA-N 477.518 2.973 0 40 JFAB COc1ccc(N2C(=O)[C@@H]3[C@H](Cc4ccc(O)cc4)N[C@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1 15957099 PWTFGVIMUBDNDD-GIRPNKPCSA-N 469.497 2.569 0 40 JFAB biogenic CCOc1ncccc1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 16043608 JXLFETCPZVCDDE-UHFFFAOYSA-N 461.540 2.841 0 40 JFAB CC(=O)Nc1ccc(NC(=O)COc2cccc3ccc(N4CCC(C(N)=O)CC4)nc23)cc1 16890453 KQSYGIZRFKJMGU-UHFFFAOYSA-N 461.522 2.912 0 40 JFAB COC(=O)[C@]1(c2ccccc2)OP2(N(C)C)(O[C@]1(C(=O)OC)c1ccccc1)N(C)CCN2C 17131030 XRWPCEQHIHABIW-ZEQRLZLVSA-N 489.509 2.737 0 40 JFAB COc1ccc(NC(=O)CN(C)C(=O)CN2C(=O)N[C@@](C)(c3ccc4ccccc4c3)C2=O)cc1 18002946 GZCPPWDDZUBTGN-SANMLTNESA-N 474.517 2.713 0 40 JFAB Cc1ccc2c(c1)C(=O)N([C@H](C)C(=O)Nc1c(C(=O)N3CCOCC3)oc3ccccc13)C2=O 18948583 GOWQHCVFKUTKQI-OAHLLOKOSA-N 461.474 2.837 0 40 JFAB Cc1ccc([C@@]2(C)NC(=O)N(CN3CCN(S(=O)(=O)c4ccc5c(c4)CCCC5)CC3)C2=O)cc1 23881892 JANCJWBBIUKAJW-AREMUKBSSA-N 496.633 2.605 0 40 JFAB Cc1ccc(S(=O)(=O)Cn2nnnc2[C@H](c2ccc(C(F)(F)F)cc2)N2CCOCC2)cc1 26438671 XQHMQVCRRVYMFW-IBGZPJMESA-N 481.500 2.853 0 40 JFAB CCCn1nnc(NC(=O)c2cc(I)ccc2I)n1 32118828 ZUHDUGCLEOQLMV-UHFFFAOYSA-N 483.051 2.545 0 40 JFAB CCOc1ccc(-c2noc(Cn3cnc4c(nnn4Cc4cccc(F)c4)c3=O)n2)cc1OC 38652191 GCLXPAYVCPUUIR-UHFFFAOYSA-N 477.456 2.681 0 40 JFAB O=C(Nc1nncs1)[C@H]1CCCN(c2nc(CN3CCOCC3)nc3sc4c(c23)CCC4)C1 40151401 YSLVLDLNCBNBGD-AWEZNQCLSA-N 485.639 2.719 0 40 JFAB COc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2OC)cc1Cl 44846290 JCYMAEBQVNPXJL-UHFFFAOYSA-N 460.961 2.943 0 40 JFAB C[C@H]1Cc2ccccc2N1C(=O)CN1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 58172352 NDPDCKWTZJXQCX-SFHVURJKSA-N 463.969 2.986 0 40 JFAB CCOc1ccc(Cn2c(=O)c3sccc3n(CC(=O)NCc3ccc4c(c3)OCO4)c2=O)cc1 67673592 MKXFALKFHWFQJJ-UHFFFAOYSA-N 493.541 2.717 0 40 JFAB O=C(CCS(=O)(=O)c1ccc2c(c1)CCC2)N1CCC[C@@H](CN2CCN(c3ccccn3)CC2)C1 71847901 UPRUYRALTJUOLC-QFIPXVFZSA-N 496.677 2.795 0 40 JFAB NS(=O)(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2Cl)cc1 408595149 UBGPWIURRBHGMZ-UHFFFAOYSA-N 495.966 2.806 0 40 JFAB COCCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 408617964 IDMKRDFXTCAXBN-UHFFFAOYSA-N 467.975 2.819 0 40 JFAB Cc1ccccc1C(=O)NN1C[C@@H](C(=O)OCC(=O)Nc2ccc(Cl)c(Cl)c2)CC1=O 408651242 CTRKOKGUZWGBPN-ZDUSSCGKSA-N 464.305 2.977 0 40 JFAB COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1C(=O)N1CCOCC1 408693312 NQXGOZOCCJIBAJ-UHFFFAOYSA-N 455.330 2.731 0 40 JFAB COc1cc(CN2CC[C@H](O)[C@@](O)(COc3cccc(C)c3)C2)ccc1OCCn1ccnc1 585282249 ZZMDIOKBSLBFKZ-UIOOFZCWSA-N 467.566 2.656 0 40 JFAB Cn1c(=O)c2c(nc(SCC(=O)NCCc3ccccc3)n2Cc2ccc(Cl)cc2)n(C)c1=O 798850 BRRCJTRZAUFYKP-UHFFFAOYSA-N 498.008 2.586 0 40 JFAB Cc1ccc2c(c1)c1c3n2CCN(S(=O)(=O)c2ccc4c(c2)c(=O)n(C)c(=O)n4C)[C@H]3CCC1 1425329 DCRPBGNQTBGNCY-QFIPXVFZSA-N 478.574 2.582 0 40 JFAB Cc1cccc(OCc2nnc(SCC(=O)NN3C(=O)NC4(CCC(C)CC4)C3=O)o2)c1 3442436 PHFNCZIPLINGOS-UHFFFAOYSA-N 459.528 2.581 0 40 JFAB COc1ccc(CCN2C(=O)N[C@@](NC(=O)c3ccccc3F)(C(F)(F)F)C2=O)cc1OC 3627393 SMROQYNLQIRVMN-HXUWFJFHSA-N 469.391 2.626 0 40 JFAB COC(=O)[C@H]1NC(c2ccccc2)(c2ccccc2)[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]12 6973768 QLGNKQPVFSIVOY-VABKMULXSA-N 456.498 2.889 0 40 JFAB O=S(=O)(NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCN(c2ccc(F)cc2)CC1)c1ccccc1 8635646 DSFMGTKQRYZMAQ-AWRGLXIESA-N 472.630 2.637 0 40 JFAB biogenic,in-vitro O=C(CCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)NC1CCN(Cc2ccccc2)CC1 8661807 FCRVDEGDHOSUDR-UHFFFAOYSA-N 466.563 2.959 0 40 JFAB CCOC(=O)c1c(NC(=O)COC(=O)[C@@]2(C)CC2(Cl)Cl)sc(C(=O)NC)c1C 8824599 WIURNIGHHROBFW-MRXNPFEDSA-N 451.328 2.658 0 40 JFAB O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2)C1)c1ccc(OC(=O)c2cccs2)cc1 8927392 RZTILDLNNDYEGD-SFHVURJKSA-N 492.509 2.887 0 40 JFAB C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CCC[C@@H]2c2ccc3c(c2)OCCO3)C1=O 8942373 FGTDBTKNSGMOBC-IBVKSMDESA-N 478.549 2.569 0 40 JFAB CCOC(=O)c1ccc(NC(=O)COC(=O)[C@H](CCSC)NC(=O)c2ccccc2)cc1 8945562 BPLZIFZTSVRXCF-IBGZPJMESA-N 458.536 2.897 0 40 JFAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1nnc(C)n1Cc1ccccc1 9119643 ZHJAEDAMHZXQJW-UHFFFAOYSA-N 475.596 2.625 0 40 JFAB O=C1CN(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)O)c2ccccc2)c2ccccc2N1 9129532 OXFHEUYCZURJDE-REWPJTCUSA-N 472.501 2.708 0 40 JFAB COc1cc(OC)cc(C(=O)Nc2nnc(SCC(=O)Nc3nnc(C)s3)s2)c1 9367077 SRNDBEMTQYSZSL-UHFFFAOYSA-N 452.543 2.698 0 40 JFAB Cc1nn(-c2ccccc2)c(C)c1CN(C)CC(=O)NC(=O)NC[C@H]1COc2ccccc2O1 9465336 HGXMDGKBMFROPI-FQEVSTJZSA-N 463.538 2.587 0 40 JFAB Cc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4ccc5c(c4)OCO5)nn23)cc1 9578466 GTQZPBIBRXFIII-UHFFFAOYSA-N 490.545 2.865 0 40 JFAB CSCC[C@@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)N1CC(=O)Nc2ccccc21 9585626 BXHOIKTXZDQFIO-QGZVFWFLSA-N 475.954 2.720 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H](Cc3ccccc3)NC(=O)c3ccccc3)CC2)cc1 9874315 VNAMUVISYVYYFO-VWLOTQADSA-N 491.613 2.869 0 40 JFAB COC(=O)C1CCN(C(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccccc2)CC1 10541905 BULPVLZHDXTVLR-UHFFFAOYSA-N 460.552 2.611 0 40 JFAB CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4cc(S(N)(=O)=O)ccc4Cl)ccc1c23 11691627 BXPDJUUMMHRBLN-UHFFFAOYSA-N 465.940 2.922 0 40 JFAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)NCCCn3ccnc3)c12 11696111 IGCXWOMJSPJOQU-LJQANCHMSA-N 478.578 2.783 0 40 JFAB CNC(=O)[C@@H]1CN(CC(=O)Nc2ccc(I)cc2C)c2ccccc2O1 12516000 WPRKDSBCZZBYLG-KRWDZBQOSA-N 465.291 2.552 0 40 JFAB Cc1ccc(NC(=O)CCC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)cc1C 12763944 KYRYFVKXRIXYFU-UHFFFAOYSA-N 457.575 2.800 0 40 JFAB Cc1ccc(NC(=O)CN(C)[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 12850975 IYGYBPNBMMRLCY-SFHVURJKSA-N 458.584 2.677 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)C)cc1C(=O)OCC(=O)Nc1nc2ccc(F)cc2s1 12973482 GLTLLAXTSIRYGY-UHFFFAOYSA-N 451.501 2.790 0 40 JFAB NS(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)c3ccc(COc4ccccc4)o3)CC2)cc1 15172774 KUKUPVRWBKTDJS-UHFFFAOYSA-N 483.546 2.997 0 40 JFAB COc1ccc(Cl)cc1NC(=O)[C@H]1C[C@H](CC(N)=O)N[C@@]12C(=O)Nc1c(C)cc(Cl)cc12 15973036 BRWUYCPEJAIJGQ-DZKLMBRESA-N 477.348 2.950 0 40 JFAB COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OCC(=O)Nc1ccc(Cl)cc1Cl 21548796 IAYBULCBYBWTDQ-UHFFFAOYSA-N 471.293 2.589 0 40 JFAB Cc1cc(C)c(N(CC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)c(C)c1 22427741 DTAYQZVQPTZVSF-KRWDZBQOSA-N 452.598 2.659 0 40 JFAB COC(=O)c1cc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc(C(=O)OC)c1 22458266 LHXHFOYJJANCQF-CQSZACIVSA-N 494.953 2.953 0 40 JFAB COc1ccc([C@@H](NC(=O)CN2CCN(CC(=O)N3CCCCCC3)CC2)c2ccccc2)cc1 22805202 NJIVXRWAZUHIIL-NDEPHWFRSA-N 478.637 2.921 0 40 JFAB C[C@]1(c2cc3ccccc3o2)NC(=O)N(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)C1=O 22928289 BMDVQZVQXQRLPO-RUZDIDTESA-N 462.506 2.704 0 40 JFAB CCNc1ccc(C(=O)OCC)cc1NS(=O)(=O)c1cc(C(=O)OC)cc(C(=O)OC)c1 22990053 ZDGNOUXPAPOJIT-UHFFFAOYSA-N 464.496 2.669 0 40 JFAB Cc1ccc([C@H](CN2CCOCC2)NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1 23872972 WHBOZRGXAFQOHX-NRFANRHFSA-N 477.652 2.647 0 40 JFAB NC(=O)COc1cccc(C(=O)Nc2cc(S(=O)(=O)Nc3cccc(Cl)c3)ccc2O)c1 30650877 ZSBABDHVBGZHHM-UHFFFAOYSA-N 475.910 2.963 0 40 JFAB CS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c(Cl)c1 30855973 VCUNENDFESWDBR-UHFFFAOYSA-N 457.961 2.748 0 40 JFAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)c2cccc(S(=O)(=O)NCC(F)(F)F)c2)cc1 32708103 MSDCMSZKFKFGIO-GFCCVEGCSA-N 487.456 2.670 0 40 JFAB CCOC(=O)Cc1csc(NC(=O)[C@@]23CCC(=O)N2c2ccccc2C(=O)N3C(C)C)n1 40266208 AXCGKVFJIFWQKC-JOCHJYFZSA-N 456.524 2.575 0 40 JFAB COc1ccc([C@@H](C)NC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)cc1 44848057 YEAFFUZKJAZWSL-CYBMUJFWSA-N 488.347 2.943 0 40 JFAB COc1cccc(Cn2nc3n(CCC(=O)NC4CCCCC4)c(=O)c4ccccc4n3c2=O)c1 48988761 XRPQRSGYUOVVGV-UHFFFAOYSA-N 475.549 2.707 0 40 JFAB O=C1[C@@H]2N=NN(Cc3nc(-c4ccc(Br)cc4)no3)[C@H]2C(=O)N1c1ccccc1 49002647 CPANEGCQVCLYPI-HZPDHXFCSA-N 453.256 2.993 0 40 JFAB COc1ccc(CNC(=O)Cn2c(=O)n(-c3ccccc3F)c(=O)c3sccc32)cc1OC 57490589 JSYALYYDAMGWNL-UHFFFAOYSA-N 469.494 2.687 0 40 JFAB COCc1cc(=O)n(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c(N2CCOCC2)n1 67219800 SMAQGBZQMKDAIG-UHFFFAOYSA-N 460.840 2.537 0 40 JFAB O=c1c(CN2CCN(c3ccccc3)CC2)coc(O)c1CN1CCN(c2ccccc2)CC1 101373695 NLXWMRFZXQMVRO-UHFFFAOYSA-N 460.578 2.990 0 40 JFAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 222837968 IJFZCAVTMJSEES-BDTNDASRSA-N 469.582 2.668 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 222985018 YKZYZJLHRBXSGK-HXUWFJFHSA-N 496.029 2.976 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O 223618412 MUXIZZQDIZPHJQ-GOSISDBHSA-N 473.595 2.517 0 40 JFAB CC[C@@H](C(=O)NCc1cccc(CN2CCOCC2)c1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 224734782 VALUYXQZWDXDOK-DEOSSOPVSA-N 473.639 2.997 0 40 JFAB CS(=O)(=O)N(CC(=O)N1CCN(c2ccc(F)cc2)CC1)Cc1ccc(Br)cc1 408620176 KKZOWCHBRNXTMB-UHFFFAOYSA-N 484.391 2.699 0 40 JFAB COC[C@H](C)NC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1Cl 408636003 OKDLVRNCWMCVQO-HNNXBMFYSA-N 452.960 2.617 0 40 JFAB CCN(CC)C(=O)CN(c1c(C)n(C)n(-c2ccccc2)c1=O)S(=O)(=O)c1ccccc1 408791299 VSRREADAIAQAAI-UHFFFAOYSA-N 456.568 2.548 0 40 JFAB O=C1CN(Cc2ccccc2)Cc2c(cccc2C(=O)NCCCn2cncn2)OCCCCCN1 643572434 CPFBVCRAJCKCSJ-UHFFFAOYSA-N 490.608 2.779 0 40 JFAB COC(=O)c1ccc(S(=O)(=O)N(Cc2cc3cc(OC)ccc3[nH]c2=O)C[C@H]2CCCO2)cc1 918359 DZPLWGZSWZZUHB-HXUWFJFHSA-N 486.546 2.693 0 40 JFAB Cc1c(CC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)c(=O)oc2c(C)c3oc4c(c3cc12)CCCC4 2114317 QPQAMVVGACPQRQ-QFIPXVFZSA-N 482.533 2.919 0 40 JFAB biogenic C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCC(=O)NC(=O)NC(C)(C)C)c1 3530234 KWRKAFCADQTOMH-HNNXBMFYSA-N 473.551 2.608 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)ccc3O)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 8853841 CKWSLPZSVZOLTK-IDQDRXHYSA-N 498.944 2.886 0 40 JFAB CCCCn1c(N)c(N(CCC(C)C)C(=O)COC(=O)Cc2ccc(Cl)cc2)c(=O)[nH]c1=O 9128479 JFWUDOMNVYZNKH-UHFFFAOYSA-N 478.977 2.737 0 40 JFAB Cn1c(CNC(=O)c2ccc(Cl)c(S(=O)(=O)NC[C@@H]3CCCO3)c2)nc2ccccc21 9338327 AQNBLCXKFZPISP-HNNXBMFYSA-N 462.959 2.614 0 40 JFAB CSCC[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)NCc1ccncc1 9410960 RLLABBXJAJIYJF-YYDVJCTNSA-N 484.647 2.984 0 40 JFAB COc1ccc2c(CC(=O)N3CCN(S(=O)(=O)c4cc(F)ccc4F)CC3)coc2c1 9463171 MGSVLFQKEGEDDD-UHFFFAOYSA-N 450.463 2.795 0 40 JFAB C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCC[C@H](c3nc4ccccc4s3)C2)C1=O 9602354 SBFCICLPBDGNOB-FYSMJZIKSA-N 463.563 2.974 0 40 JFAB CCn1c(SCC(=O)c2ccc3c(c2)OCO3)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9642380 ZWWMUFCIESFIRP-UHFFFAOYSA-N 489.575 2.781 0 40 JFAB COc1ccccc1NC(=O)C(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1ccc(F)c(C)c1 9748715 ROJUKIXFUAXCAJ-KRWDZBQOSA-N 477.558 2.831 0 40 JFAB Cc1cn2c3c(=O)n(CC(=O)OCc4ccccc4)c(=O)n(C)c3nc2n1-c1ccc(Cl)cc1 9829412 DEBYSDIZLCBAOI-UHFFFAOYSA-N 477.908 2.844 0 40 JFAB CCOc1cc(C(=O)Nc2ccc3c(c2)OCCCO3)ccc1OCC(=O)N1CCOCC1 9867566 NMZTYTRHRSNWST-UHFFFAOYSA-N 456.495 2.737 0 40 JFAB COCCN(Cc1nnc(-c2cccs2)o1)C(=O)CN(C)S(=O)(=O)/C=C/c1ccccc1 9882413 MISVRTSZCCTQNU-GXDHUFHOSA-N 476.580 2.706 0 40 JFAB O=C(COC(=O)CN1C(=O)c2ccccc2C1=O)Nc1ccc(Br)cc1Cl 10869812 CQBDYVBEPMFTNU-UHFFFAOYSA-N 451.660 2.880 0 40 JFAB COc1ccc([C@@H](CNC(=O)c2cccc(N3C(=O)CCS3(=O)=O)c2)N2CCC(C)CC2)cc1 11998762 KXHGBLSTPHAVHC-HSZRJFAPSA-N 485.606 2.965 0 40 JFAB NC(=O)c1nsc(C(=O)N(c2ccccc2)[C@H](C(=O)NC2CCCC2)c2ccc(O)cc2)c1N 12474214 CVILMJKCLJAHKW-FQEVSTJZSA-N 479.562 2.977 0 40 JFAB CCOC(=O)C1=C(C)N([C@H]2CCS(=O)(=O)C2)C(=O)N[C@@H]1c1ccc(Br)cc1 12818106 ZKKAALGBIZHNEV-GOEBONIOSA-N 457.346 2.540 0 40 JFAB O=C(c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 12848422 VXDZVNYJQTWOBL-FQEVSTJZSA-N 490.553 2.985 0 40 JFAB NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)NC(c1ccccc1)c1ccccc1 13117355 IUOMYWVALZYMFO-UHFFFAOYSA-N 493.585 2.855 0 40 JFAB Cc1ccc(S(=O)(=O)NCC(=O)N(Cc2ccco2)[C@@H](C(=O)NC2CCCC2)C(C)C)cc1 13502922 HKNXOFQGTCCFJT-HSZRJFAPSA-N 475.611 2.979 0 40 JFAB COc1cc2oc(=O)c(CC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(C)c2cc1OC 13691623 PEUKNTRCGNKUHY-UHFFFAOYSA-N 480.517 2.734 0 40 JFAB Cc1cccc(NC(=O)CNC(=O)c2ccc(Cl)c(S(=O)(=O)NC[C@@H]3CCCO3)c2)c1C 14200102 KOADSVGSJDRQOT-KRWDZBQOSA-N 479.986 2.783 0 40 JFAB CCOC(=O)N1CCC(C(=O)N2CCN(S(=O)(=O)c3c(C)c(C)cc(C)c3C)CC2)CC1 14692521 KDNSYYPSBCFSQL-UHFFFAOYSA-N 465.616 2.622 0 40 JFAB O=C(COC(=O)/C=C/c1ccc(OC(F)F)cc1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 15912311 ZIYVBCBLQQWKRV-RMKNXTFCSA-N 496.488 2.504 0 40 JFAB CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)N2CCC[C@H]2C(=O)O)CC1 15959966 TVQFQMQIUNXHDP-ZGUYJTEBSA-N 453.580 2.534 0 40 JFAB biogenic COC(=O)[C@]1(CCSC)N[C@H](c2ccc(OC)cc2OC)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 20150633 OZRQGFYSBQVKDI-UWHHFBIGSA-N 484.574 2.819 0 40 JFAB COC(=O)c1c(NC(=O)CSc2nnc(-c3ccco3)n2CCC(N)=O)sc2c1CCCC2 22765125 FXVGITZFXKRRJQ-UHFFFAOYSA-N 489.579 2.871 0 40 JFAB Cc1cc(C(=O)CN2CCN(C/C=C/c3ccccc3)CC2)c(C)n1[C@H]1CCS(=O)(=O)C1 22803887 GSHTZVOPFHLQRJ-CJHOVAGGSA-N 455.624 2.978 0 40 JFAB CC(C)CNC(=O)c1ccc2c(=O)n(C(C)C)c3nn(Cc4ccc(F)cc4)c(=O)n3c2c1 23126120 ZRXCUMKLEYZODS-UHFFFAOYSA-N 451.502 2.965 0 40 JFAB O=C(CCC(=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1)c1ccc2c(c1)CCCC2 23701885 GOFZIZSWOKIYQD-UHFFFAOYSA-N 464.591 2.942 0 40 JFAB CCOc1ccc(N2CCCn3c2nc2c3c(=O)n(CC(=O)c3ccccc3)c(=O)n2C)cc1 23989679 ZHCMYIOAWKJYGC-UHFFFAOYSA-N 459.506 2.720 0 40 JFAB C[C@@H](NC(=O)Cc1n[nH]c(=O)c2ccccc12)C(=O)N1CCC(c2nc3ccccc3s2)CC1 25107253 IFYBYBGHFQPDTO-OAHLLOKOSA-N 475.574 2.986 0 40 JFAB CON(C)S(=O)(=O)c1cc(C(=O)N[C@H](c2ccccc2F)c2nccn2C)ccc1Cl 26885526 NDPGRTFURFHSSY-GOSISDBHSA-N 466.922 2.914 0 40 JFAB CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)c2ccc(C)cc2C)CC1 33000551 BDXDFFCCCAWUPY-UHFFFAOYSA-N 486.638 2.719 0 40 JFAB CCNC(=O)[C@@H]1CCCN(c2nc3ncn(CC(=O)Nc4cc(Cl)ccc4C)c(=O)c3s2)C1 33141189 SLTJTKOUGLJGRX-CQSZACIVSA-N 489.001 2.806 0 40 JFAB O=C1Cc2cc(S(=O)(=O)NC[C@@H](c3ccc(F)cc3)S(=O)(=O)c3cccs3)ccc2N1 33326622 QSQANGPJQUAJFZ-SFHVURJKSA-N 480.564 2.875 0 40 JFAB CN(Cc1ccccc1N1CCOCC1)C(=O)CC[C@@H]1NC(=O)N(c2ccc(F)cc2)C1=O 36394308 XZZNHIDJMRWWCG-FQEVSTJZSA-N 454.502 2.526 0 40 JFAB O=C(CC[C@H]1N=C(O)N(CCc2c[nH]c3ccc(F)cc23)C1=O)NCc1ccc2c(c1)OCO2 36594963 QXHVRTTVYCKRPY-LJQANCHMSA-N 466.469 2.800 0 40 JFAB O=C(Cn1nc2n(Cc3ccc(F)cc3)c(=O)c3ccccc3n2c1=O)NCc1ccccc1Cl 45921838 UNELXUDXXRBYBT-UHFFFAOYSA-N 491.910 2.968 0 40 JFAB CC(C)Cn1c(=O)[nH]c(=O)c2c(C(=O)N(CCN3CCOCC3)C3CCCC3)cc(C(C)C)nc21 48341718 JIQITWYWPFHJBE-UHFFFAOYSA-N 485.629 2.581 0 40 JFAB COc1ccc(CNC(=O)c2nnn(Cc3nc(-c4cccc(OC)c4OC)oc3C)c2N)cc1 49004467 DCCZTORFLLVDFT-UHFFFAOYSA-N 478.509 2.828 0 40 JFAB COC(=O)C1=C(CN2CCN(c3cccc(C)c3C)CC2)NC(=O)N[C@@H]1c1ccc(OC)cc1 57414833 KAMGWIIFLBZEAB-XMMPIXPASA-N 464.566 2.915 0 40 JFAB Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2nn(C)cc2C(=O)N2CCC[C@H](C)C2)CC1 67337912 BQQFVFRNABYIGZ-INIZCTEOSA-N 480.034 2.765 0 40 JFAB COC(=O)c1ccccc1NC(=O)CN1C(=O)N[C@@H](c2ccc(SC)cc2)C2=C1COC2=O 71326818 MQYCUIRRWKYRQJ-FQEVSTJZSA-N 467.503 2.711 0 40 JFAB CCOC(=O)/C=c1\s/c(=C/c2ccccc2F)c(=O)n1Cc1cc(Cl)cc2c1OCOC2 96794256 GLXWMJSSOVMACX-ZERQYDHYSA-N 475.925 2.790 0 40 JFAB Cc1[nH]o/c(=N/S(=O)(=O)c2ccc(NC(=O)c3cccc(N4CCCC4=O)c3)cc2)c1C 105254243 HMHANTQVSWUKFQ-YYDJUVGSSA-N 454.508 2.893 0 40 JFAB Cc1n[nH]c(SCCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)n1 222543122 FITYJBOTIGADJL-GFCCVEGCSA-N 478.427 2.729 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 223387003 IMPJYESRPZBJFZ-NRFANRHFSA-N 475.611 2.631 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O 223566232 QKQVLSOQJKBWTQ-QGZVFWFLSA-N 496.029 2.976 0 40 JFAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)NCc3ccc(CN4CCCC4=O)cc3)s2)c1 224122728 HGSQSDIILJQPKJ-UHFFFAOYSA-N 485.591 2.700 0 40 JFAB CCOc1ccccc1N(CCCC(=O)NCc1ccc(OC)c(OC)c1)S(C)(=O)=O 224699183 MUVYMIKXLIJTLB-UHFFFAOYSA-N 450.557 2.965 0 40 JFAB COc1ccc(CN(C(=O)CN(c2cccc(F)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)cc1 260799621 QEHAQBHPHPTSSA-QGZVFWFLSA-N 493.601 2.932 0 40 JFAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(C)(=O)=O 261097113 VGXQEEBKRICHHK-ROUUACIJSA-N 463.575 2.924 0 40 JFAB COc1ccc(N([C@H](C)C(=O)N2CCN(C/C=C/c3ccccc3)CC2)S(C)(=O)=O)cc1 408605715 JYFXAPFDZJMADW-JRMCHAMMSA-N 457.596 2.707 0 40 JFAB Cc1ccc(Cl)cc1NC(=O)COc1ccc(N2C[C@@H](C(=O)NC[C@H](C)O)CC2=O)cc1 408614814 IJWSNIAQGKVRER-HOTGVXAUSA-N 459.930 2.516 0 40 JFAB CCO[C@@H](C)C(=O)Nc1nnc(S[C@@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)s1 513729955 UKIGEPJAALBIFW-KBPBESRZSA-N 490.611 2.819 0 40 JFAB CN(CCN(C)C(=O)c1nn(-c2ccccc2F)cc1O)C(=O)c1nn(-c2ccccc2F)cc1O 517865819 PQRHFYNVCCRBBT-UHFFFAOYSA-N 496.474 2.592 0 40 JFAB O=C(CN1CCO[C@]2(CCCCc3ccccc3OCCNC2=O)C1)Nc1nnc(C2CCC2)s1 643554593 MAGOVOSBESHLPY-RUZDIDTESA-N 499.637 2.737 0 40 JFAB COc1ccc([C@H](CC(=O)NCCC(=O)Nc2ccccn2)c2oc(C)cc(=O)c2O)cc1 1547139282 MKMJVTFVEQJINT-SFHVURJKSA-N 451.479 2.724 0 40 JFAB biogenic Cc1cc(C(=O)N2CC3(C2)[C@@H](C(=O)N2CCN(C)CC2)c2ccccc2C(=O)N3C(C)C)c(C)o1 1549174951 XLUKUIPPYLXIEP-HSZRJFAPSA-N 478.593 2.513 0 40 JFAB COC(=O)c1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3Cl)n2C)c1 687450 UDDHBFFJXGDAFS-UHFFFAOYSA-N 473.942 2.916 0 40 JFAB COc1cccc(C(=O)N2CCC[C@H](c3nc(=O)c4nnn(Cc5ccc(F)cc5)c4[nH]3)C2)c1 1334638 BCALAEGVJUCKRD-KRWDZBQOSA-N 462.485 2.730 0 40 JFAB O=C(CNC(=O)c1ccco1)NCC(=O)O[C@H](C(=O)c1ccccc1)c1ccc(Cl)cc1 2079690 LDUVVAIPRODZKM-QFIPXVFZSA-N 454.866 2.946 0 40 JFAB CCN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OC)=C(C)N=3)c2ccccc21 2283417 YIRAZYYFOCUJGP-YDJIHCHBSA-N 493.972 2.798 0 40 JFAB COc1ccc(C(=O)OCCNC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)cc1 3203456 BYDZIJWWPYPBGD-UHFFFAOYSA-N 465.483 2.659 0 40 JFAB O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)Nc1cc(Cl)cc(Cl)c1 3245077 KTTKWZGTEWPSJZ-UHFFFAOYSA-N 491.324 2.949 0 40 JFAB COc1ccc(CCNC(=O)COC(=O)c2ccc3c(c2)C(=O)N(CCC(C)C)C3=O)cc1 3416743 CYADQNCHVKTBPE-UHFFFAOYSA-N 452.507 2.853 0 40 JFAB CCOC(=O)C1=C(C)Nc2ccccc2N=C1NC(=O)c1cccc(S(=O)(=O)N(C)C)c1 6498454 NGNFTPFRELQOKL-UHFFFAOYSA-N 456.524 2.660 0 40 JFAB Nc1c(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)c(=O)[nH]c(=O)n1C1CC1 8901049 QQDSBDKQQKCGNP-UHFFFAOYSA-N 463.523 2.503 0 40 JFAB Cc1ccc(-c2nnc(-c3ccc(C(=O)O[C@H](C)C(=O)N[C@H]4CCS(=O)(=O)C4)cc3)o2)cc1 9051115 UABUFBQNNXZHNZ-BEFAXECRSA-N 469.519 2.561 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1CCN(Cc2ccccc2F)CC1 9063485 VKJTZWZCKBIOIW-UHFFFAOYSA-N 461.559 2.697 0 40 JFAB CN(CC(=O)Nc1ccc(F)cc1)C(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1 9126912 HXYIWDBAKGSPIB-UHFFFAOYSA-N 497.508 2.507 0 40 JFAB CCn1c(COC(=O)COc2ccc3c(c2)CCC3)nc2cc(S(=O)(=O)N(C)C)ccc21 9224096 LWSRJPGCENATPW-UHFFFAOYSA-N 457.552 2.917 0 40 JFAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1ccc2c(c1)OCCO2 9396754 NRKZQHUSUKGORZ-UHFFFAOYSA-N 474.535 2.818 0 40 JFAB COc1ccc(CNC(=O)[C@H]2CC(=O)N(c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)C2)cc1 9614760 MPWWDKSCCUNLCZ-FQEVSTJZSA-N 485.606 2.785 0 40 JFAB Cc1ccc(NC(=O)CSc2nnc(-c3cccs3)o2)cc1S(=O)(=O)N1CCOCC1 9689798 LWTZXKHREQTMKI-UHFFFAOYSA-N 480.593 2.858 0 40 JFAB O=C(NCc1ccncc1)C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2 9708750 WLKOWWLINMTVOK-UHFFFAOYSA-N 456.549 2.540 0 40 JFAB C[C@@]1(c2cc(F)ccc2F)NC(=O)N(CC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)C1=O 9877121 HSHGRMKAPOIWGS-UUOWRZLLSA-N 471.460 2.867 0 40 JFAB C[C@@H](OC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)c1nc2ccccc2c(=O)[nH]1 11053352 ZLMIJSOWHLEPJI-GFCCVEGCSA-N 487.442 2.900 0 40 JFAB COc1ccc(NC(=O)Cn2c(C)cc(C)c(S(=O)(=O)c3ccccc3)c2=O)c(OC)c1 12415850 AREMXKRWOHVIHH-UHFFFAOYSA-N 456.520 2.954 0 40 JFAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@@H](C(=O)Nc2ccc3[nH]ncc3c2)C(C)C)c1 12535016 DOSOUJKYMIXOCC-OAQYLSRUSA-N 471.583 2.987 0 40 JFAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)CCN2C(=O)NC3(CCCC3)C2=O)cc1 12681438 TYUGTHSIKFXOAB-UHFFFAOYSA-N 484.578 2.701 0 40 JFAB C[C@@H](C(=O)NC(C)(C)C)N(C(=O)C[S@](=O)CC(=O)Nc1ccc(F)cc1)c1ccc(F)cc1 12709002 ZRKJHYBGMXBVFV-YHOYWCJOSA-N 479.549 2.988 0 40 JFAB CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(C)C)C(=O)O 12889892 ROKFAKIIYIXKKP-PROJREHDSA-N 475.611 2.791 0 40 JFAB biogenic O=C(NC[C@@H](c1ccccc1)N1CCCC1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 12892148 CVQZJDYGYFZJEN-NRFANRHFSA-N 478.014 2.928 0 40 JFAB O=C1C[C@@H](N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)C(=O)N1Cc1ccccc1 13074777 NZLSFOBVTSERCY-LJQANCHMSA-N 482.389 2.627 0 40 JFAB O=C(c1ccc2c(c1)OCO2)N1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1 13134270 USZHFGGEUQTMTF-UHFFFAOYSA-N 487.759 2.978 0 40 JFAB O=C(COCc1nc2ccccc2s1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 13164996 OOKQNWNHSRMTEJ-XNTDXEJSSA-N 457.577 2.958 0 40 JFAB CCC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(CCCO)Cc1cc2cc(C)ccc2[nH]c1=O 13501031 JIAFFONCMGSOOU-UNMCSNQZSA-N 454.575 2.728 0 40 JFAB COCCCNC(=O)c1cc(-c2ccc(C)cc2)nc2c1c(C)nn2[C@@H]1CCS(=O)(=O)C1 17051371 SSYLDARALNGGAF-GOSISDBHSA-N 456.568 2.841 0 40 JFAB C[C@H]1CCN(C(=O)c2ccc(S(=O)(=O)N[C@@H]3CCS(=O)(=O)C3)cc2)c2ccccc2S1 21491159 SBXZIVOZYPSVDV-DOTOQJQBSA-N 480.633 2.683 0 40 JFAB COc1cc(OC)cc(C(=O)N2CCN(c3cc(=O)n4nc(-c5ccccc5)sc4n3)CC2)c1 21884432 PPDFHEYXCMEXCB-UHFFFAOYSA-N 477.546 2.798 0 40 JFAB O=C(CN1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1)Nc1nc(-c2ccc(F)cc2)cs1 22240975 XAQZLTQEOIDTBQ-NRFANRHFSA-N 482.537 2.872 0 40 JFAB CCn1c(CN2CCN(c3ccccc3OC)CC2)nc2cc(S(=O)(=O)N(C)C)ccc21 23749474 BQZGBDOOSVJBMX-UHFFFAOYSA-N 457.600 2.637 0 40 JFAB O=C(COc1ccccc1C(=O)N1CCOCC1)Nc1cccc(I)c1 24438901 KBLHWAFYOUYHLF-UHFFFAOYSA-N 466.275 2.781 0 40 JFAB CS(=O)(=O)N1CC[C@@H](C(=O)Nc2ccccc2C(=O)N2CCCCC2)Oc2ccccc21 30941644 IVCFVDGUCVAIOA-NRFANRHFSA-N 457.552 2.869 0 40 JFAB COc1ccc(S(=O)(=O)N[C@@H]2CC3(CCN(C)CC3)Oc3ccccc32)cc1NC(C)=O 31583504 HEPSRVCZIXVIEH-HXUWFJFHSA-N 459.568 2.920 0 40 JFAB O=C(Cn1c(=O)nc(-c2ccccc2)c2nc(N3CCOCC3)sc21)c1ccc2c(c1)OCO2 32615590 DCEKTJSYNHCIIR-UHFFFAOYSA-N 476.514 2.968 0 40 JFAB CCC[C@@H](c1nnnn1C[C@H]1CCCO1)N(CCCO)Cc1cc2cc(C)ccc2[nH]c1=O 33937374 JIAFFONCMGSOOU-IRLDBZIGSA-N 454.575 2.728 0 40 JFAB COc1ccc(C2(CN3C(=O)[C@@H](CCC(=O)NCc4ccco4)N=C3O)CCOCC2)cc1 36585049 HILBIYBBFMRPHE-HXUWFJFHSA-N 455.511 2.558 0 40 JFAB biogenic COc1ccccc1C1(CNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)CCOCC1 38680294 IOBCYLVRHSYTMG-UHFFFAOYSA-N 458.580 2.958 0 40 JFAB COc1cccc(CNC(=O)Cn2c(=O)n(-c3ccccc3)c(=O)c3sccc32)c1OC 57428874 UPOWSUGCKAMIGP-UHFFFAOYSA-N 451.504 2.548 0 40 JFAB CCOC(=O)Cn1/c(=N/C(=O)c2cnn(-c3ccccc3)c2C)sc2cc(S(C)(=O)=O)ccc21 100877946 WBOXFXWRXAYMHE-BZZOAKBMSA-N 498.586 2.905 0 40 JFAB CCOC(=O)c1c(NC(=O)COC(=O)CCN2C(=O)[C@H]3CCCC[C@H]3C2=O)sc(C)c1CC 102127825 KNDMIVJYJCLRIH-IYBDPMFKSA-N 478.567 2.843 0 40 JFAB Cc1ccnc2nc(C(=O)Nc3ccc(S(=O)(=O)N[C@@H](C)[C@H]4C[C@H]5CC[C@H]4C5)cc3)nn12 104894511 ZEHKJVUNCRHZCA-IUVQAAGXSA-N 454.556 2.788 0 40 JFAB Cc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)S(C)(=O)=O 216331108 MAWDKYCGIVVCAA-UHFFFAOYSA-N 474.564 2.596 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 222459007 QAVGVDPYQDGZNH-INIZCTEOSA-N 451.976 2.578 0 40 JFAB Cc1n[nH]c(SCCNC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)n1 222680286 MRMBVXYOGDIDNV-UHFFFAOYSA-N 475.596 2.818 0 40 JFAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C 222980706 MKDREHQTPYQFJN-LJQANCHMSA-N 492.617 2.772 0 40 JFAB COc1ccc(CN(C(=O)C(C)C)[C@@H](Cc2ccccc2)C(=O)NCCN2CCOCC2)cc1 223274757 KVWNJLFFVGTFCE-VWLOTQADSA-N 467.610 2.740 0 40 JFAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 224034953 MBNTUFPWZQREHJ-HNNXBMFYSA-N 491.997 2.817 0 40 JFAB O=C(/C=C/c1ccc(Cl)cc1)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 224430394 OSPJPGGAWNXBPF-XCVCLJGOSA-N 450.944 2.569 0 40 JFAB O=C(COc1ccccc1)N1CCC(O)(c2csc(CN3CCN(c4ccccn4)CC3)n2)CC1 225428048 AGOZLDXIDYEWFV-UHFFFAOYSA-N 493.633 2.749 0 40 JFAB biogenic,in-vitro CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O 225463756 PKZNONINUGCRGS-OAHLLOKOSA-N 486.366 2.989 0 40 JFAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 225474443 XMRVBNGBXCDHRB-XLIONFOSSA-N 471.579 2.553 0 40 JFAB C[C@@H]1Cc2cccc3c(=O)c(C(=O)NCCc4ccc(S(=O)(=O)N5CCCC5)cc4)cn1c23 226093885 LYFAKRLKBXRMEI-QGZVFWFLSA-N 465.575 2.876 0 40 JFAB CN1CCN(C(=O)C[C@@]2(COc3ccccc3)CCCN(S(=O)(=O)c3ccccc3F)C2)CC1 257273365 NGFXTWGSVNSSNL-VWLOTQADSA-N 489.613 2.840 0 40 JFAB Cc1ccc(Cl)cc1N1CCN(C(=O)COc2ccc(CN(C)S(C)(=O)=O)cc2)CC1 408702504 HNTNKTOXISQHII-UHFFFAOYSA-N 466.003 2.767 0 40 JFAB O=Cc1ccc(N2CCOCCOCCN(c3ccc(C=O)cc3)CCOCCOCC2)cc1 584905840 KKRPTGOVJILGEF-UHFFFAOYSA-N 470.566 2.705 0 40 JFAB Cc1cnc(Nc2cccc(C3CCN(C(=O)[C@@H]4[C@H]5C=C[C@@]6(CN(C)C(=O)[C@H]46)O5)CC3)n2)s1 2037834985 OIAFYNOPOVWJAN-HMSHQKHKSA-N 465.579 2.708 0 40 JFAB CCOC(=O)Cn1nnnc1CN(Cc1cccs1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 927470 BNSHRJIEQMASFZ-UHFFFAOYSA-N 466.567 2.958 0 40 JFAB CCOC(=O)Cn1nnnc1CN(Cc1ccc(C)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O 1373581 VHJQYENFOJDHAY-UHFFFAOYSA-N 476.537 2.597 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(OC)c3OC)c(=O)n2[C@H]1c1ccccc1 6488478 UMDNMUJDJQQTGT-CURYZJDOSA-N 494.569 2.824 0 40 JFAB Cc1nn(C)c(C)c1NC(=O)Cn1c(=O)c(=O)n(Cc2ccccc2)c2ccc(Cl)cc21 8777502 QHKZQQQJAKTDCJ-UHFFFAOYSA-N 451.914 2.854 0 40 JFAB CC(=O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(N2C(=O)c4ccccc4C2=O)C3=O)c1 8984656 HKJJSIWLNVZHGJ-UHFFFAOYSA-N 453.410 2.949 0 40 JFAB O=C(Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)c1ccc(Cl)c(N2CCCC2=O)c1 8985518 LYDBIZFFZBOXEK-UHFFFAOYSA-N 481.933 2.879 0 40 JFAB O=S(=O)(c1cc(C(F)(F)F)ccc1Cl)N1CCN(c2nnnn2-c2ccccc2)CC1 9126200 YZPVAEDUXJNVBL-UHFFFAOYSA-N 472.880 2.845 0 40 JFAB CCOC(=O)C1=C(N)Oc2c(c(=O)[nH]c3ccccc23)[C@H]1c1cc(OC)c(OC)c(OC)c1 9190066 SWMNTQVEGVZEIG-QGZVFWFLSA-N 452.463 2.812 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)c1 9222672 ACYCXEWXHZKIIN-GOSISDBHSA-N 482.599 2.686 0 40 JFAB COc1ccc(CNc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Br)cc2)cc1 9424490 ULBZFFRDDCKZHA-UHFFFAOYSA-N 484.354 2.865 0 40 JFAB O=C(CN1C(=O)N[C@@H](Cc2ccccc2)C1=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 9492173 SDZWUZGWDLVEQY-SFHVURJKSA-N 476.455 2.644 0 40 JFAB CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cc(=O)c2ccccc2o1 9562946 AFLIGLYCODVYIE-UHFFFAOYSA-N 485.562 2.912 0 40 JFAB CCOc1cc2c(cc1CNC(=O)CCn1cnc3cc(OC)c(OC)cc3c1=O)O[C@H](C)C2 9578208 DYRVZGUMULPRAY-OAHLLOKOSA-N 467.522 2.842 0 40 JFAB O=C(CSc1ccc2nnc(CCNC(=O)c3ccc(F)cc3)n2n1)NCc1ccc(F)cc1 9578725 SRKNGMBIRXGVFZ-UHFFFAOYSA-N 482.516 2.784 0 40 JFAB O=C(NC[C@@H]1COc2ccccc2O1)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 9604341 VKEMBMLLOGAOKI-GOSISDBHSA-N 482.514 2.828 0 40 JFAB Cc1c(Cl)cccc1-n1c(SCC(=O)N[C@H]2CCS(=O)(=O)C2)nnc1-c1ccncc1 9612516 LFNKWPDWXMYSDF-HNNXBMFYSA-N 477.999 2.687 0 40 JFAB COC(=O)c1ccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Br)cc2)cc1 9804861 BEIFOFUXNXVMAO-UHFFFAOYSA-N 499.321 2.823 0 40 JFAB CCOC(=O)c1ccc(S(=O)(=O)N[C@@H](c2cc(OC)cc(OC)c2)c2nccn2C)cc1 10747846 ZLQXYFAVSQSZJT-FQEVSTJZSA-N 459.524 2.682 0 40 JFAB Cc1ccc(-n2nnc3c(N4CCN(C(=O)C(=O)c5c(C)[nH]c6ccccc56)CC4)ncnc32)cc1 12310230 BZRSAAFBNSHXOM-UHFFFAOYSA-N 480.532 2.840 0 40 JFAB CCn1c(=O)n(CCC(=O)O[C@H](C)C(=O)N2c3ccccc3NC(=O)C2(C)C)c2ccccc21 12458827 TVSXYHSYBXBTFA-MRXNPFEDSA-N 464.522 2.909 0 40 JFAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1nnnn1-c1ccc(C)cc1C)n2CC 12761760 BTHWCOOTZCPWNT-UHFFFAOYSA-N 454.560 2.591 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1 12777755 ZMNIHDMHEDXSRE-UHFFFAOYSA-N 478.514 2.846 0 40 JFAB CC[C@H](C)[C@H](NC(=O)CNC(=O)COc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1)C(=O)O 12871595 BIYYZNIZFCDEJA-LMKMVOKYSA-N 494.544 2.803 0 40 JFAB biogenic O=C(COc1ccc(Br)cc1F)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 12917702 UTOIXACGFWGCLY-UHFFFAOYSA-N 471.348 2.641 0 40 JFAB CCOc1ccc2[nH]c(=O)c(CN(CCCO)[C@@H](CC)c3nnnn3Cc3ccco3)cc2c1 13496033 KKLIAQJLLAVPMN-QFIPXVFZSA-N 466.542 2.890 0 40 JFAB O=C(CCn1c(=O)c2sccc2n(CC(=O)N2CCCCCC2)c1=O)Nc1ccc(F)cc1 13607011 OYBXCYHIXNLKAK-UHFFFAOYSA-N 472.542 2.795 0 40 JFAB CC[C@H](C(=O)Nc1cc(C(=O)OC)ccc1C(=O)OC)N(c1ccc(C)cc1)S(C)(=O)=O 13713709 KUVKJKPKNDYRMG-LJQANCHMSA-N 462.524 2.752 0 40 JFAB CCCCCCc1nc(SCn2nnc3ccccc3c2=O)c2c(=O)n(C)c(=O)n(CCC)c2n1 14199756 PAFXMRVTLWDJDU-UHFFFAOYSA-N 495.609 2.878 0 40 JFAB Cn1ncc(N2CCN(CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)c(Cl)c1=O 14249112 UHAHDISDNABXCD-UHFFFAOYSA-N 464.275 2.867 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1 14594994 PIXKITXCPUQPJE-UHFFFAOYSA-N 462.524 2.530 0 40 JFAB COc1ccc2nc(SCC(=O)N3CCN(S(=O)(=O)c4ccc(F)c(Cl)c4)CC3)[nH]c2c1 18475623 JNLITEJDZJGJMQ-UHFFFAOYSA-N 498.989 2.989 0 40 JFAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NC[C@@H]2CCCO2)cc1Cl 20006036 LGYJFELARCOOBE-QFBILLFUSA-N 452.960 2.533 0 40 JFAB COc1ccc(OC)c([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCN2CCOCC2)c1 20308183 GBWGMRDYFWFDHB-QFIPXVFZSA-N 468.481 2.827 0 40 JFAB COc1cc2c(cc1OC)-c1c(c(C(=O)NCCCN3CCOCC3)nn1-c1ccccc1)C2 20715394 HNAIVJPWNMRYOK-UHFFFAOYSA-N 462.550 2.913 0 40 JFAB CCOC(=O)[C@@H]1C(=O)N(CCOC)c2nc3ccccc3n2[C@H]1c1cc(OC)c(O)c(OC)c1 20802505 VNWLMACCFMIOPO-PMACEKPBSA-N 469.494 2.521 0 40 JFAB Cn1c(=O)n(C)c2cc(/C=C3/SC(=O)N(CC(=O)Nc4ccc(F)cc4F)C3=O)ccc21 35352275 OCPDRFIGCZFOAC-CAOOACKPSA-N 458.446 2.830 0 40 JFAB COc1ccc(OCCN2CC(=O)N(c3ccc(C(C)C)cc3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 36081901 NMQSNNBDSINGES-XZOQPEGZSA-N 458.580 2.712 0 40 JFAB COc1ccccc1C(=O)NC(=O)COC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1 36187072 UMIXFCHJPGFXGP-UHFFFAOYSA-N 458.426 2.609 0 40 JFAB COC(=O)c1cn(C)c(-c2ccc(NS(=O)(=O)c3ccsc3C(=O)OC)cc2)c1C(=O)OC 36393982 XIDKHADTCMXZDU-UHFFFAOYSA-N 492.531 2.914 0 40 JFAB O=C(O)CCCN1C(=O)[C@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5ccc(F)cc5)[C@H]34)[C@@H]2C1=O 102026382 PTVVBLNROMZEGB-FDIRHSKSSA-N 488.562 2.914 0 40 JFAB CCc1ccc(O[C@@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ccccn3)n2C)cc1 197340320 IXDAIHWITNHTKY-HNNXBMFYSA-N 454.556 2.587 0 40 JFAB COC(=O)c1cn(C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c2ccccc12 222603425 LCWXGOGQRZSAJO-UHFFFAOYSA-N 462.911 2.791 0 40 JFAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(OCC(=O)Nc2ccc(CC(N)=O)cc2)cc1 222670551 NUOCMLWZGTWJDT-UHFFFAOYSA-N 467.547 2.553 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 222818924 BUXCDMGDCLRGDG-LJQANCHMSA-N 475.611 2.713 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O 223234731 OSBIEOZZUZOYJT-JOCHJYFZSA-N 493.601 2.934 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 223659984 DQGKUZTZFYPASM-LJQANCHMSA-N 459.612 2.877 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 224661752 OEWFGEQXJWPBNR-QGZVFWFLSA-N 466.003 2.904 0 40 JFAB CC(C)c1ccccc1N(CC(=O)NCc1cccc(CN2CCOCC2)c1)S(C)(=O)=O 224735462 AJSPBPPKJOGXLO-UHFFFAOYSA-N 459.612 2.725 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NCCc1ccc(Cl)cc1 225095851 OIMGXUZMXPIVDZ-UHFFFAOYSA-N 466.987 2.661 0 40 JFAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 225189203 CNEVWSHDLHPKNS-HOTGVXAUSA-N 491.997 2.817 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 225195791 ULEMCVXKBGVNKG-AWEZNQCLSA-N 472.394 2.923 0 40 JFAB COc1ccc(S(=O)(=O)NCC2(c3ccccc3)CCOCC2)cc1C(=O)N1CCCC1 225243609 PXFKVZHABMZHJO-UHFFFAOYSA-N 458.580 2.958 0 40 JFAB CC1(C)O[C@@H]2[C@@H](n3ccc(NC(=O)c4ccccc4)nc3=O)O[C@@H](COC(=O)c3ccccc3)[C@H]2O1 245241911 TZLDOHYHINLXCG-SQMWVJLWSA-N 491.500 2.770 0 40 JFAB CC(C)n1nccc1C(=O)N1CC[C@H](Oc2ccc(F)cc2)[C@@H](CC(=O)N2CCN(C)CC2)C1 257242282 IBTWIOSVNAANSL-CVDCTZTESA-N 471.577 2.677 0 40 JFAB CC(=O)N[C@H]1C[C@@H](C(=O)N(C)C)N(CC(=O)Nc2nc3ccc(C)cc3s2)[C@H]1c1ccccc1 257262638 LMEHKHKNIIUMBJ-JTAQYXEDSA-N 479.606 2.952 0 40 JFAB COCCCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccc(C(=O)OCC(C)C)cc3)cc2C1=O 408662959 OJJRILWXHUFGDM-UHFFFAOYSA-N 496.516 2.927 0 40 JFAB Cc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(C(C)(C)C)cc3)C2)cc1 408669219 NJYYPFSXIDYUDD-GOSISDBHSA-N 451.523 2.968 0 40 JFAB COc1ccc(C(=O)N2CCC(C(=O)N3CCN(Cc4ccccc4)CC3)CC2)cc1OC 408970128 BFTRFQFJCYITJT-UHFFFAOYSA-N 451.567 2.900 0 40 JFAB COc1ccc([C@@H]2[C@@H](NC(=O)c3ccc(F)cc3)C(=O)N/[N+]2=C\c2ccc(OC)c(OC)c2)cc1 409056038 QSUUVZAODSGVRN-QNFOJNSQSA-O 478.500 2.868 0 40 JFAB O=C(O)COc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc1Br 409144478 ODCQNEFAUOLBHT-YCRREMRBSA-N 450.650 2.687 0 40 JFAB COc1ccc(CC(=O)NCc2nnc(SCC(=O)Nc3cc(C)ccc3OC)n2C)cc1 409150989 FPGPJMVNEYYPEV-UHFFFAOYSA-N 469.567 2.730 0 40 JFAB COc1ccccc1CN1C(=O)N[C@@H](CC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@H]45)[C@H]32)C1=O 524729579 ZIEKDMFODVATIT-ULKMUXEJSA-N 492.620 2.927 0 40 JFAB biogenic COc1cc(N=c2[nH]c(SCC(=O)N=c3cc(C)[nH][nH]3)nc3ccccc23)cc(OC)c1 575617091 YBSZZMVLBZHPPZ-UHFFFAOYSA-N 450.524 2.997 0 40 JFAB CNC(=O)[C@@H]1Cc2cc(OC)c(OC)cc2CN1C(=O)CCCCCN1Cc2ccccc2C1=O 604405991 WHFCBABTDFCBBG-QFIPXVFZSA-N 479.577 2.920 0 40 JFAB biogenic Cc1nc(C(F)(F)F)ccc1C(=O)N1CCC2(CCCCOC[C@H](C)NC(=O)[C@H](C)NC2=O)CC1 643564212 YJQSUZZHNSQFSB-RDJZCZTQSA-N 498.546 2.841 0 40 JFAB COc1ccc(OC)c(S(=O)(=O)N(C)CC(=O)Nc2ccc(Br)cc2F)c1 687860 KZRCWMUECNTTTE-UHFFFAOYSA-N 461.309 2.865 0 40 JFAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1nnnn1C1CCCCC1)C[C@@H]1CCCO1)OCCO3 1373792 OGCMFFNRUPIXBT-FQEVSTJZSA-N 480.569 2.972 0 40 JFAB Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)cc1 3276969 BEZFGYHIBNCAJY-UHFFFAOYSA-N 465.837 2.522 0 40 JFAB CCOC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)c1ccccc1 5028888 MGRHEKDUNLVFFO-QHCPKHFHSA-N 473.529 2.959 0 40 JFAB COc1ccc(C(=O)N[C@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5ccc(OC)cc5)n4)CO[C@H]23)cc1 5412133 RVVUJXHIDODTSU-MYDTUXCISA-N 462.506 2.538 0 40 JFAB biogenic,in-vitro O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1ccccc1C(F)(F)F 8611212 GXMVZFYILYDPNL-UHFFFAOYSA-N 459.465 2.726 0 40 JFAB O=C1Nc2ccccc2[C@@]12N=C(N1CCCc3ccccc31)N=c1nc3c(n12)=Nc1ccccc1-3 9291126 SHAOITQCORPRFU-MHZLTWQESA-N 457.497 2.910 0 40 JFAB O=C(CSc1nnc(N2CCOCC2)n1-c1cccc(F)c1)Nc1ccccc1C(=O)NC1CC1 9468706 UHWHSDMYPMTBCR-UHFFFAOYSA-N 496.568 2.866 0 40 JFAB CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N(C)C3CCCCC3)c2)cc1 9491440 DOIFRHKLSUNILD-UHFFFAOYSA-N 493.607 2.717 0 40 JFAB CN(C)S(=O)(=O)c1cccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2ccco2)c1 9509791 LOYYAFKLRZPFGR-FQEVSTJZSA-N 453.520 2.736 0 40 JFAB Cc1cccc(-n2c(Cc3ccccc3)nnc2SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)c1 9547187 YISDPOPBFISJMJ-UHFFFAOYSA-N 488.573 2.909 0 40 JFAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NCC(F)(F)F)o2)c1 9609656 ZTQWJBCBRHDJJK-UHFFFAOYSA-N 452.480 2.538 0 40 JFAB O=C(O)c1cccc(S(=O)(=O)N(OCc2ccccc2)S(=O)(=O)c2cccc(C(=O)O)c2)c1 9634442 DWVSHSAFMKFTCO-UHFFFAOYSA-N 491.499 2.594 0 40 JFAB Cc1ccc(NC(=O)[C@@H](C)Nc2ccc(N3CCCC3=O)cc2)cc1S(=O)(=O)N1CCOCC1 9835797 ZEMNFEDPLZYXSI-GOSISDBHSA-N 486.594 2.582 0 40 JFAB Cc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1ccc(Br)cc1 11858280 DYEUCCPWCCZNPV-UHFFFAOYSA-N 459.343 2.625 0 40 JFAB Cc1ccc(C(C)(C)C)cc1S(=O)(=O)N1CCC(C(=O)NCCC(=O)N2CCCC2)CC1 14125880 REVXLXHXQXBEKJ-UHFFFAOYSA-N 463.644 2.822 0 40 JFAB CCCCOC(=O)c1ccc(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)cc1 14291898 ULCAKNSUOYCYBH-UHFFFAOYSA-N 476.551 2.925 0 40 JFAB COc1ccc(OCc2nnc(SCC(=O)Nn3cnc4sc(C)c(C)c4c3=O)n2C)cc1 16654770 WWUJPKRSPFRDNJ-UHFFFAOYSA-N 486.579 2.653 0 40 JFAB CCc1ccc(-c2noc(CSc3ccc(S(=O)(=O)N4CCN(C)CC4)cn3)n2)cc1 17934786 ATDRIFBCILABLB-UHFFFAOYSA-N 459.597 2.922 0 40 JFAB CCCc1cc(=O)oc2c3c(cc(OCC(=O)NCCN4CCOCC4)c12)OC(C)(C)CC3 20757179 JPNZOEOCHQYNIE-UHFFFAOYSA-N 458.555 2.676 0 40 JFAB biogenic CN(Cc1cccs1)C(=O)COC(=O)CCNS(=O)(=O)c1cccc(C(F)(F)F)c1 21242230 POHRTBDTXXMYAV-UHFFFAOYSA-N 464.487 2.637 0 40 JFAB CCOc1ccc(NC(=O)CN(C)C(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1OCC 23078734 QJEGOFYMJVNFCZ-UHFFFAOYSA-N 452.511 2.750 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)[C@H]2CS[C@@]3(C)CCC(=O)N23)c1 23681188 GYZIGTOZHMKJTR-KNQAVFIVSA-N 480.656 2.710 0 40 JFAB COc1ccc(Cc2nn3c(SCC(=O)Nc4ccccc4OC)nnc3nc2O)cc1 27300196 VFBRMYRWZHZXPL-UHFFFAOYSA-N 452.496 2.564 0 40 JFAB CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1cn(-c2ccc3c(c2)OCCO3)nn1 31911442 DPTIMHIBPGMJKI-UHFFFAOYSA-N 466.885 2.591 0 40 JFAB O=C(OCc1cc(=O)n2ccccc2n1)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1 32747315 XJJQMNXVNXEUQH-UHFFFAOYSA-N 460.471 2.613 0 40 JFAB COc1ccc(CCNC(=O)[C@@H]2CCN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1OC 38849011 XYIUEHVDSSQWIV-IBGZPJMESA-N 468.959 2.633 0 40 JFAB COc1ccc(C(=O)N(C)CC(=O)Nc2cc(C)on2)cc1S(=O)(=O)N[C@@H]1CCCC[C@@H]1C 40013124 GSTLUFBGHJSGPJ-WMLDXEAASA-N 478.571 2.559 0 40 JFAB COc1cccc(CNC(=O)CSc2nnc3c(=O)n(-c4ccc(C)c(C)c4)ccn23)c1OC 46047454 UGWJRWBFNCADHQ-UHFFFAOYSA-N 479.562 2.923 0 40 JFAB COc1cccc(N2CCN(Cc3nc(N)nc(Nc4cc(OC)ccc4OC)n3)CC2)c1 54274332 ANDOMAMYHJKZSH-UHFFFAOYSA-N 451.531 2.545 0 40 JFAB COC(=O)C1=C(CN2CCN(c3cccc(C)c3)CC2)NC(=O)N[C@@H]1c1ccc(OC)cc1 57414828 ZDMRAQGKOIRONH-HSZRJFAPSA-N 450.539 2.607 0 40 JFAB CCOC(=O)[C@H]1CCCN(C(=O)Cn2c(=O)cc(-c3nc(-c4ccncc4)no3)c3ccccc32)C1 67318191 UEAOOVNMODAVSJ-SFHVURJKSA-N 487.516 2.915 0 40 JFAB c1ccc(-n2ncc3c2ncn2nc(CC45C[C@H]6C[C@H](C4)CC(n4ncnn4)(C6)C5)nc32)cc1 102647111 QAKHYEVDGBATCS-WADIDORASA-N 452.526 2.988 0 40 JFAB CCCCc1ccc(N2C(=O)C[C@H](N3CCN(S(=O)(=O)c4cccs4)CC3)C2=O)cc1 103168759 PUXQKNDXENXQKT-IBGZPJMESA-N 461.609 2.729 0 40 JFAB O=C(O)c1cc(C(=O)O)cc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CCO)o2)c1 223594460 INSXJQKWHFGFMK-RTBURBONSA-N 453.476 2.703 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 223982608 NMODYLDDJOJAGU-QGZVFWFLSA-N 496.029 2.976 0 40 JFAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 225541070 WPAZLRDFNXSWFK-RXVVDRJESA-N 485.606 2.862 0 40 JFAB CN1C[C@H](C(=O)Nc2ccc(F)cc2)C[C@H]1C1CCN(C(=O)[C@@H](N)Cc2ccccc2)CC1 248149643 STUBVOZISIFDOB-QDSKXPNFSA-N 452.574 2.893 0 40 JFAB CC1(C)C(=O)NCCN1C(=O)CCC(=O)N1CCC[C@H]1c1ccnc(-c2cccc(Cl)c2)n1 257213697 CISKFGYNPOJXFB-IBGZPJMESA-N 469.973 2.978 0 40 JFAB CNC(=O)c1cccc([C@@H]2CN(CC(=O)Nc3c(C)nn(Cc4ccccc4)c3C)CCN2C)c1 257327607 XCAQTTOQAOUAIZ-DEOSSOPVSA-N 474.609 2.835 0 40 JFAB COc1ccc(OC)c(N([C@@H](C)C(=O)N[C@H](C)c2ccc3c(c2)OCCO3)S(C)(=O)=O)c1 260834660 NRFMKHOPCZWRSV-CABCVRRESA-N 464.540 2.507 0 40 JFAB COC(=O)c1cc(NC(=O)CCc2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc(C(=O)OC)c1 408584655 SOWXJZCJRFRWCQ-UHFFFAOYSA-N 476.551 2.908 0 40 JFAB Cc1cccc(C)c1NC(=O)COc1ccc(N2C[C@H](C(=O)NC[C@H]3CCCO3)CC2=O)cc1 408615723 RLTPPLOYMZAKAT-DENIHFKCSA-N 465.550 2.969 0 40 JFAB CCOc1ccc(C(=O)NCCc2ccc(OC)c(OC)c2)cc1S(=O)(=O)N1CCCC1 408698441 PIEAFGAASAUHLW-UHFFFAOYSA-N 462.568 2.860 0 40 JFAB COc1cc2c(cc1OC)[C@H](NC(=O)Cn1c(C)nc3cc(OC)c(OC)cc3c1=O)CC2 524729590 ZTNCTIQCGFWEMC-QGZVFWFLSA-N 453.495 2.543 0 40 JFAB biogenic OC1(CN2CCOC[C@@](O)(COc3ccc(F)c(F)c3)C2)CCN(c2cccc(F)c2)CC1 585282393 IZVMJERVMACNQE-XMMPIXPASA-N 466.500 2.578 0 40 JFAB Cc1ccccc1N1CCC(O)(CN2CC[C@H](O)[C@@](O)(COc3cc(F)c(F)c(F)c3)C2)CC1 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Cc1ccc(C(=O)OC[C@@H]2O[C@@H]3[C@H](Oc4c(C)c(=O)ncn43)[C@@H]2OC(=O)c2ccc(C)cc2)cc1 5223256 RNKNDVPLZYXRLZ-FBHSLPMESA-N 476.485 2.910 0 40 JFAB CCN1CCN(c2ccc(NC(=O)CN3CCC(C(=O)N4CCCCCC4)CC3)cc2)CC1 8779815 PQYMULWAMXFBHJ-UHFFFAOYSA-N 455.647 2.882 0 40 JFAB CCOCCCNS(=O)(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)cc1 8816469 JXCSKZKCQSANEL-MRXNPFEDSA-N 463.531 2.522 0 40 JFAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)N1CCN(C(=O)c2cccs2)CC1 9386081 HCOKKTVNYDLLRZ-UHFFFAOYSA-N 483.615 2.924 0 40 JFAB CC(=O)c1cccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c1 9540247 VBGNAGFDUZCMGD-UHFFFAOYSA-N 458.561 2.738 0 40 JFAB O=S(=O)(c1ccc(S(=O)(=O)N(Cc2ccco2)Cc2cccs2)cc1)N1CCOCC1 9794299 MJQAQSDWOHZVRF-UHFFFAOYSA-N 482.605 2.753 0 40 JFAB O=C1NCCN(C(=S)Nc2ccc(Cl)cc2)[C@@H]1CC(=O)N1CCN(c2ccccc2)CC1 10339333 YPYDBGLHJZXWAV-HXUWFJFHSA-N 472.014 2.576 0 40 JFAB CC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)c3ccc(Br)cc3)CC2)c1 10969433 NUGWQYSWUQLEEL-UHFFFAOYSA-N 451.342 2.798 0 40 JFAB O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)N1N=C(c2cccs2)C[C@H]1c1ccco1 11837788 HBNOCFXBEKNVMN-SFHVURJKSA-N 486.575 2.665 0 40 JFAB Cc1nn(-c2ccccc2)c(C)c1C(=O)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 12778154 BFZOJUBFRLZBKE-UHFFFAOYSA-N 460.506 2.914 0 40 JFAB CCCn1c(COC(=O)c2ccccc2F)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 12797187 NQKPJCZYZJIQBC-UHFFFAOYSA-N 461.515 2.963 0 40 JFAB CCCCn1c(N)c(N(CCOC)C(=O)c2oc3ccc(OCC)cc3c2C)c(=O)[nH]c1=O 12872800 INPWDYCDKXTRNG-UHFFFAOYSA-N 458.515 2.665 0 40 JFAB CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCN(c3ncccn3)CC2)c1 13058011 SEYCMDZHPQZWHL-UHFFFAOYSA-N 471.970 2.918 0 40 JFAB COc1ccccc1C(=O)NC(=O)COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1 13108805 SJUGSZCPEMDXAA-NRFANRHFSA-N 460.486 2.536 0 40 JFAB CCC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(F)cc1 13503104 HKDHVKDKBOKYPR-IBGZPJMESA-N 467.563 2.809 0 40 JFAB COc1ccc(NC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1S(=O)(=O)N1CCCCC1 13522445 BJGDMGNLRQGKMR-UHFFFAOYSA-N 470.551 2.678 0 40 JFAB Cc1cccn2c(=O)c3c(nc12)N1CCCCC[C@H]1[C@]1(C3)C(=O)NC(=O)N(C2CCCCC2)C1=O 13814142 PVDCIBODRXTEOS-AFMDSPMNSA-N 477.565 2.706 0 40 JFAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)NCc1nnc2ccccn12 14180228 RAPFWQBRBCOQCT-KRWDZBQOSA-N 467.530 2.714 0 40 JFAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)OCc3cc(=O)n4ccsc4n3)c2)C1 14200131 XXJMNSVDAKKQPO-GASCZTMLSA-N 461.565 2.780 0 40 JFAB COc1cccc([C@H](CNC(=O)[C@@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)N2CCCC2)c1 14242845 YTFWHYMXIJWTHN-OFNKIYASSA-N 496.633 2.809 0 40 JFAB O=C(NC1=NN(c2ccccc2)C(=O)[C@@H]1Sc1nnnn1-c1ccccc1)c1ccccc1 15946313 GXNRRTBSVINUHM-LJQANCHMSA-N 455.503 2.913 0 40 JFAB Cc1cccc(NC(=O)CSc2nnc(Cc3cc(=O)[nH]c(=O)[nH]3)n2-c2ccccc2)c1C 17135652 CDYHPJFQGVVMRT-UHFFFAOYSA-N 462.535 2.582 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)c3cc(OC)ccc3OC)CC2)cc1 18204249 UJRXSLPGVHSPSL-INIZCTEOSA-N 462.568 2.991 0 40 JFAB COc1ccc(Cn2nnnc2[C@H](c2cc3cc(C)c(C)cc3[nH]c2=O)N2CCOCC2)cc1 20079958 BUORCMGLGMWAQC-QHCPKHFHSA-N 460.538 2.610 0 40 JFAB COc1ccc(N([C@@H](C)C(=O)NCc2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1Cl 20455093 VXVRBNSUASCFFL-ZDUSSCGKSA-N 456.948 2.837 0 40 JFAB Cc1ccc(S(=O)(=O)N2C[C@H](O)C[C@@H]2C(=O)OCC(=O)C23CC4CC(CC(C4)C2)C3)cc1C 20822441 WLAUQGQMNQRYTD-AEBMHOQPSA-N 475.607 2.756 0 40 JFAB COc1ccc(-c2cc(C(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)n[nH]2)cc1S(=O)(=O)N1CCOCC1 21806496 FXCJBXDTXOFQSR-XYJFISCASA-N 476.599 2.661 0 40 JFAB COc1cc(/C=C/C(=O)N2CCN(CC(=O)NCc3ccccc3)CC2)ccc1OC(C)C 22599494 KWDLJFPKORVPRR-ZRDIBKRKSA-N 451.567 2.956 0 40 JFAB COC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OCC(=O)NN=Cc2ccc(SC)cc2)c(OC)c1 22818900 GBCQKAMLUZGLMW-JOCHJYFZSA-N 498.561 2.747 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)c1c(C)cc(=O)oc1C 24539558 BYNPLLQOIAAUNT-UHFFFAOYSA-N 462.524 2.535 0 40 JFAB COC(=O)c1cc(N2CCOCC2)ccc1NC(=O)CCNC(=O)C12CC3CC(CC(C3)C1)C2 25187838 FAQLSBCIIXUIQW-UHFFFAOYSA-N 469.582 2.971 0 40 JFAB O=C(CN1CCN(C(=O)c2cc(-c3ccc(Br)cc3)[nH]n2)CC1)N1CCCCC1 32272336 YJUYGNVHMJPNTB-UHFFFAOYSA-N 460.376 2.610 0 40 JFAB CCOC(=O)[C@@H]1CSCCN1C(=O)c1nn(-c2ccccc2C(F)(F)F)c(C)cc1=O 32902934 RHYNNVCZEYUGSZ-HNNXBMFYSA-N 455.458 2.680 0 40 JFAB COc1cc(OC)cc(C(=O)Nc2ccc(C(=O)NC[C@H](O)COc3ccccc3)c(O)c2)c1 32914620 WTKBYVUULVSQFV-SFHVURJKSA-N 466.490 2.831 0 40 JFAB C[C@H](C(=O)NCCN1C(=O)S/C(=C/c2cccs2)C1=O)N1C(=O)c2ccccc2C1=O 34876410 LYEATQFXVRIGQA-PILJQMSFSA-N 455.517 2.585 0 40 JFAB COc1cc2nc(CSCC(=O)NC[C@H]3CCCN4CCCC[C@H]34)[nH]c(=O)c2cc1OC 36569368 LCVVTZARYONMQS-CRAIPNDOSA-N 460.600 2.554 0 40 JFAB biogenic CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)N[C@H]2CCCN(S(=O)(=O)c3c(F)cccc3F)C2)C1 40149872 WTSDMYZKDLPYIP-CVEARBPZSA-N 487.569 2.881 0 40 JFAB O=C(CCCNC(=O)c1ccsc1)NCCN(C(=O)CCCNC(=O)c1ccsc1)C1CC1 62595149 UPSPHIZVCGURJX-UHFFFAOYSA-N 490.651 2.637 0 40 JFAB Cn1c(=O)c2c(c(-c3ccccc3)cn2C)n(CC(=O)NCCc2ccc(Cl)cc2)c1=O 67235342 OFVCVMSCYATNEI-UHFFFAOYSA-N 450.926 2.718 0 40 JFAB O=C(Nc1ccccc1)c1ccccc1NCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 89845674 IHJFHOZACKRRAM-UHFFFAOYSA-N 478.574 2.884 0 40 JFAB Cc1ccc([C@]2(C)NC(=O)N(CC(=O)/N=c3/sccn3Cc3ccccc3F)C2=O)cc1 105386612 HPLWOQIFJOAHOW-DYDJWCHCSA-N 452.511 2.940 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 223543220 PICAJQHWNWOWKJ-SFHVURJKSA-N 463.575 2.925 0 40 JFAB CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 224084499 KPQZYGWTHUCGQK-HXUWFJFHSA-N 459.612 2.829 0 40 JFAB COc1ccc(CCCNC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1OC 225489346 QLLMTGWCVOEQMD-UHFFFAOYSA-N 464.559 2.993 0 40 JFAB COc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1 225502827 YDACRIORLHDLJI-IBGZPJMESA-N 475.611 2.712 0 40 JFAB Cc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)ncc1C(=O)N(CCc1ccccc1)CC(=O)O 257203365 APQWXCNPGXPIJM-UHFFFAOYSA-N 483.569 2.612 0 40 JFAB O=C1CCCN1CCC(=O)N1CCC[C@](COc2cccc(Cl)c2)(CC(=O)N2CCOCC2)C1 257292418 QLIMDUYQMIJUPP-VWLOTQADSA-N 492.016 2.589 0 40 JFAB COc1ccc(CCNS(=O)(=O)c2ccc(O[C@H](C)C(=O)NCC(C)C)cc2)cc1OC 408601793 HKQCMOWUHFTCHY-QGZVFWFLSA-N 464.584 2.764 0 40 JFAB COc1ccccc1NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O 408654232 AWSRFQWSKSDVDM-OVGQQYELSA-N 476.529 2.819 0 40 JFAB CCOc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1S(=O)(=O)N1CCCC1 408696683 DMKKQRMECQPBEY-UHFFFAOYSA-N 457.596 2.828 0 40 JFAB CNC(=O)[C@@H]1Cc2cc(OC)c(OC)cc2CN1C(=O)[C@H](CC(C)C)N1Cc2ccccc2C1=O 604406330 LMLXLUJYYOIGCT-VXKWHMMOSA-N 479.577 2.774 0 40 JFAB biogenic Cn1c(=O)nc(O)c2c1nc(CN1CCN(Cc3ccccc3)CC1)n2Cc1c(F)cccc1Cl 1889040386 ITPSADZOECRLJS-UHFFFAOYSA-N 496.974 2.994 0 40 JFAB COc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)S(C)(=O)=O 1099439 BNDGYXSKTHQWKQ-UHFFFAOYSA-N 489.575 2.901 0 40 JFAB COC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)cc1 1463521 FPLRVDRUQVMFOE-UHFFFAOYSA-N 461.496 2.633 0 40 JFAB O=C(CCCn1c(=O)[nH]c2ccc(Br)cc2c1=O)N1CCN(c2ccc(F)cc2)CC1 2601898 GWCVDBIDUVABGW-UHFFFAOYSA-N 489.345 2.720 0 40 JFAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCCN2C(=O)c3ccccc3C2=O)c1 3564793 PDHUFNJGXMIDBK-UHFFFAOYSA-N 464.499 2.965 0 40 JFAB COc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)Cc3nnnn3C[C@H]3CCCO3)cc2c1 8582494 VCGLWHOZWVVEMQ-JOCHJYFZSA-N 460.538 2.905 0 40 JFAB O=C(NCc1ccc2c(c1)OCO2)c1nc(S(=O)(=O)Cc2ccc(F)cc2)ncc1Cl 8916960 INVFYCYNALDJOO-UHFFFAOYSA-N 463.874 2.902 0 40 JFAB CC[C@@H]1CCc2sc(-c3nnc(SCC(=O)N[C@@]4(C)CCS(=O)(=O)C4)n3C)cc2C1 9216979 UPSIOHOPMNGOOC-XCLFUZPHSA-N 468.670 2.844 0 40 JFAB O=C(CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(Cl)cc1)N1CCc2ccccc21 9382071 ODMAEQJTEHKXRS-UHFFFAOYSA-N 494.964 2.570 0 40 JFAB Cc1ccc(OCc2nnc(S[C@@H](C(=O)N3CCOCC3)c3ccccc3)n2N)c(C)c1 9464773 AORBDVYCOFZUDJ-OAQYLSRUSA-N 453.568 2.880 0 40 JFAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)Nc3ccc4c(c3)NC(=O)[C@@H](C)O4)c12 9638910 BRYKOMCYGHDUMG-CZUORRHYSA-N 495.561 2.948 0 40 JFAB CS(=O)(=O)Nc1ccccc1C(=O)OCC(=O)Nc1ccnn1Cc1ccccc1Cl 9657779 JLDCOZUBJWWOPL-UHFFFAOYSA-N 462.915 2.752 0 40 JFAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NN3C(=O)NC4(CCCCC4)C3=O)c2)cc1F 9724818 YCLPNXACEWYZOF-UHFFFAOYSA-N 474.514 2.834 0 40 JFAB CCC[C@@H](NCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OC)c1ccccc1 9741497 JDVODWQPGNAQHT-HXUWFJFHSA-N 461.584 2.786 0 40 JFAB O=C1C[C@H](C(=O)N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)c2ccccc2N1 10642731 QNVCXEIKDJNNPK-HNNXBMFYSA-N 467.469 2.664 0 40 JFAB CCn1c(=O)n(CC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)c2ccccc21 10750234 NHLKAWRGFNIRKT-UHFFFAOYSA-N 497.404 2.663 0 40 JFAB CCN(CC)c1ccc(NC(=O)CN2C[C@@H](C(=O)N3CCOCC3)Oc3ccccc32)cc1 12537406 VLMMFIAVYWZYID-QHCPKHFHSA-N 452.555 2.598 0 40 JFAB C[C@H](OC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)Nc1ccc2c(c1)CCC2 12912419 LAMKKADDRXEEIH-INIZCTEOSA-N 488.562 2.575 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccccc3C(F)(F)F)CC2)cc1 12972964 XVKDMWFVSWSPOB-UHFFFAOYSA-N 458.458 2.626 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCN(c3ncnc4c3cnn4-c3ccc(F)cc3)CC2)cc1 13016538 FUUJJGMCEWHHAO-UHFFFAOYSA-N 482.541 2.864 0 40 JFAB CCOc1ccc([C@H](C(=O)NC(C)(C)C)N(CCOC)C(=O)Cn2nnc3ccccc32)cc1OC 13029234 MFHPODVUTLXIRC-XMMPIXPASA-N 497.596 2.970 0 40 JFAB O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1CC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 14201415 QPDWVRWIOXHTDN-LEWJYISDSA-N 474.517 2.766 0 40 JFAB Cn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)Nc1cc(Cl)ccc1O 15019750 MMMRCROBIYKKQT-UHFFFAOYSA-N 481.987 2.871 0 40 JFAB COc1ccc(NC(=O)CSCC(=O)N(C)CC(=O)Nc2ccc(F)c(F)c2F)cc1 15470047 QQNKLVLELZJYHM-UHFFFAOYSA-N 455.458 2.881 0 40 JFAB CCOc1ccc(-n2nnc3c(N4CCN(C(=O)Cc5cccc(C)c5)CC4)ncnc32)cc1 15884079 XEVTXRURQMYDKX-UHFFFAOYSA-N 457.538 2.809 0 40 JFAB CSCC[C@@H](NC(=O)c1ccc(N2C(=O)[C@H]3Cc4ccccc4CN3C2=O)cc1)C(=O)O 15971487 PQJCYTAZRGXOTE-RTBURBONSA-N 453.520 2.516 0 40 JFAB COc1ccccc1NC(=O)Cn1c(=O)n(CCCCC(=O)NCC(C)C)c(=O)c2ccccc21 17113253 PMMWGGWWGRWNMM-UHFFFAOYSA-N 480.565 2.753 0 40 JFAB CNC(=O)COc1ccc(NS(=O)(=O)c2cc(-c3n[nH]c(=O)c4ccccc34)ccc2C)cc1 18122087 ATHHLVAUHUJNJI-UHFFFAOYSA-N 478.530 2.824 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)N[C@H](c3ccccc3)c3nccn3C)c2)C[C@@H](C)O1 18233585 UXFZIESTVACBHO-KGVIQGDOSA-N 468.579 2.737 0 40 JFAB CCCCn1c(N)c(N(C(=O)CSc2nc3ccc(OC)cc3[nH]2)C2CCCC2)c(=O)[nH]c1=O 18475590 JAKBACZNOTXXEJ-UHFFFAOYSA-N 486.598 2.872 0 40 JFAB COCCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1 19856670 DFCOZGTVWUIGSB-UHFFFAOYSA-N 497.573 2.905 0 40 JFAB CCOC(=O)N1CCN(C(=O)CN(c2ccc(OCC)cc2)S(=O)(=O)c2ccccc2)CC1 20233937 PROYXCJUMZIQNN-UHFFFAOYSA-N 475.567 2.581 0 40 JFAB CN(C)C(=O)CN1CCN([C@@H](C(=O)O)c2c[nH]c3cc(OCc4ccccc4)ccc23)CC1 20676953 YHZWJOQMXFQYHW-XMMPIXPASA-N 450.539 2.578 0 40 JFAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCc1cn2cc(Cl)ccc2n1 21763222 SYVACRXHCKHIHF-UHFFFAOYSA-N 461.902 2.925 0 40 JFAB COCCNS(=O)(=O)c1ccc(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)cc1 22190586 SSEHZJONOMHYHG-UHFFFAOYSA-N 485.528 2.588 0 40 JFAB CC(C)C[C@]1(c2ccccc2)NC(=O)N(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)C1=O 22918556 NLUIOVSXLIDXCW-AREMUKBSSA-N 464.566 2.984 0 40 JFAB C[C@@H]1C[C@@H](C)CN(C(=O)CN2CCN(CC(=O)Nc3ccccc3Br)CC2)C1 22932951 SDMYYHAZKAPTOY-IAGOWNOFSA-N 451.409 2.510 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)[C@@H]2CS[C@]3(C)CCC(=O)N23)c1 23681193 GYZIGTOZHMKJTR-SIKLNZKXSA-N 480.656 2.710 0 40 JFAB O=C(c1ccc(C(F)(F)F)cc1)N1CCC(C(=O)N2CCC(C(=O)N3CCOCC3)CC2)CC1 25348137 MDKFWYQLLNXBDH-UHFFFAOYSA-N 481.515 2.655 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCN([C@@H](C(=O)O)c3c[nH]c4ccc(OC)cc34)CC2)cc1 32093290 SBLJRRXQDREOCZ-JOCHJYFZSA-N 473.551 2.707 0 40 JFAB CCNC(=O)C1CCN(c2cc(SCC(=O)Nc3ccc(C(=O)OCC)cc3)ncn2)CC1 33312116 ZJFVYZVUGMWIHB-UHFFFAOYSA-N 471.583 2.737 0 40 JFAB O=C(NC1CCCCC1)[C@H]1N(Cc2cccnc2)C(=O)[C@H]2[C@@H](C(=O)NC3CCCCC3)[C@H]3C=C[C@]21O3 33939824 JXWVVJYVOKKCLC-QWPPCQAFSA-N 492.620 2.630 0 40 JFAB CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@@H](C)N2CCN(C(=O)OC(C)(C)C)CC2)ccc1C 57297161 WLCYPLCYSSQSGP-GOSISDBHSA-N 482.647 2.905 0 40 JFAB CCCCOc1ccc(-c2cc3c4nn(CC(=O)NCc5ccco5)c(=O)n4ccn3n2)cc1 67290617 PRSWVMDWESPCHR-UHFFFAOYSA-N 460.494 2.899 0 40 JFAB CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N2CCC[C@H]2C(=O)O)CC1 100772823 YEPOGTXYAXRJEE-RDGPPVDQSA-N 467.607 2.924 0 40 JFAB CC(C)(C)OC(=O)[C@H]1[C@@H](c2ccccc2)[C@@H](C(=O)OC(C)(C)C)[C@](C)(O)C[C@]12NNC(=S)N2 105106648 JLEORZPEHVPALO-SNJHDSHBSA-N 477.627 2.519 0 40 JFAB CC[C@H](C(=O)Nc1cc(C)on1)N([C@@H]1CCc2nnc(C)n2C1)[C@H](CC)C(=O)Nc1cc(C)on1 106188105 CFZHJZFTJOQTIU-KZNAEPCWSA-N 484.561 2.631 0 40 JFAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)N(C)Cc1nc(-c2ccccc2)no1 223535514 PLSJBGVQTGOLJN-UHFFFAOYSA-N 458.540 2.587 0 40 JFAB CCOc1ccc(-c2noc(CNC(=O)CN(C)S(=O)(=O)c3ccc(SC)cc3)n2)cc1 224367995 VFBGGUPUODLTEI-UHFFFAOYSA-N 476.580 2.794 0 40 JFAB CC[C@H](C(=O)NCc1ccc(CN2CCOCC2)cc1)N(c1ccc(C)cc1)S(C)(=O)=O 224567912 OTJSNDRTNXJVIO-HSZRJFAPSA-N 459.612 2.688 0 40 JFAB COc1ccccc1N(CC(=O)N(Cc1ccccc1F)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O 224658573 MLMKYAJUIULSEH-KRWDZBQOSA-N 479.574 2.542 0 40 JFAB COc1cc(N(CC(=O)NCCSC2CCCC2)S(C)(=O)=O)c(OC)cc1Cl 224710272 LZZXUYXAOZMANK-UHFFFAOYSA-N 451.010 2.915 0 40 JFAB CS(=O)(=O)N(CC(=O)Nc1ccc(N2CCOCC2)cc1)c1ccc(Br)cc1 224987170 QPJQBAVUPCWUMH-UHFFFAOYSA-N 468.373 2.690 0 40 JFAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 225570160 SHVQVJOPEWCIFP-WIYYLYMNSA-N 485.606 2.862 0 40 JFAB CCN1CCN(C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)CC1 408594878 PQNKEIOWANBPHM-FQEVSTJZSA-N 480.428 2.503 0 40 JFAB Nc1ncc(C(=O)N2CCC3(CCCCOCCNC(=O)c4ccccc4OC3)CC2)s1 643571442 MUFLEGMWPFCVAF-UHFFFAOYSA-N 458.584 2.957 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(F)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 693441 OKMXTCMYMWKTCL-LYFUXTGPSA-N 466.490 2.666 0 40 JFAB COc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccccc3C)cc2)nc(OC)n1 888648 PUEXSOIRIYNHHH-UHFFFAOYSA-N 458.496 2.621 0 40 JFAB aggregator COc1cccc(N2CCN(S(=O)(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)CC2)c1 922822 SEBZCGNFHWSTKJ-UHFFFAOYSA-N 493.651 2.771 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC(C)=O)c(=O)n2[C@@H]1c1ccccc1F 1299392 OPPNBSIPHWWPFK-VLOXRPPESA-N 480.517 2.863 0 40 JFAB COc1ccc(Cc2nn3c(=O)/c(=C/c4cccc5ccccc45)sc3nc2=O)cc1OC 1452002 GGHXHRKVOMLJHN-HMAPJEAMSA-N 457.511 2.820 0 40 JFAB COC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Cl)c3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 1458667 LRYFKIRPGXIKMP-JAORQVBISA-N 482.945 2.987 0 40 JFAB Cc1ccc2c(COC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)cc(=O)oc2c1C 3347968 QHPXUKNONBRCGS-UHFFFAOYSA-N 457.504 2.788 0 40 JFAB O=C(Cc1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 3352995 BBVWETJWNFPMLE-UHFFFAOYSA-N 470.469 2.552 0 40 JFAB COC(=O)c1c(NC(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccccc2)C(C)C)sc2c1CCC2 3378995 FAZKZBYJDUXUCA-IBGZPJMESA-N 494.591 2.508 0 40 JFAB C[C@H](Sc1nnnn1-c1ccc(Cl)cc1)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F 3493464 IKPPQLDVGJTNCX-VIFPVBQESA-N 470.864 2.969 0 40 JFAB COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCC2)c2ccco2)cc1 6973692 NFUPYPDUPZTSAM-IBGZPJMESA-N 483.550 2.873 0 40 JFAB COc1ccc(CCN(C(=O)/C=C/C(=O)O)[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC 8443416 QHSCNXNTALWHDE-BBVFFXRHSA-N 486.908 2.701 0 40 JFAB O=C(Nc1ccccc1)N1CCN(C(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)CC1 8855695 IPFUQMKKEBJBOD-UHFFFAOYSA-N 468.535 2.748 0 40 JFAB CCN(CC(=O)NCc1cccs1)C(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 9127546 OYQFFXVXVRIINU-UHFFFAOYSA-N 468.556 2.904 0 40 JFAB CC[C@H]1Oc2ccccc2C(=O)N(CC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)C1=O 9130533 IXEHGKJMECOWIP-OAQYLSRUSA-N 470.547 2.884 0 40 JFAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1cc2c(s1)CCCC2 9138484 HABWISBLUXOXPN-UHFFFAOYSA-N 491.635 2.737 0 40 JFAB COc1ccc(-c2cc(C(=O)OCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)c3ccccc3n2)cc1OC 9612780 AZHYFXOIRURNBC-QGZVFWFLSA-N 498.557 2.721 0 40 JFAB Cc1ccccc1-c1nnn(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)n1 10109487 VBDQDCSVRRLEFL-UHFFFAOYSA-N 454.556 2.852 0 40 JFAB CC(C)C[C@H](C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O 10216646 PMKLVQXYRMQLLJ-PCCBWWKXSA-N 495.576 2.958 0 40 JFAB C[C@H]1Cc2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)ccc2N1S(=O)(=O)c1ccccc1 10325946 YHOVIIMBFROCGS-HNNXBMFYSA-N 471.560 2.726 0 40 JFAB CCN(C(=O)[C@@H](C)Sc1nc2sc(C)c(C)c2c(=O)n1CC)[C@@H]1CCS(=O)(=O)C1 11133462 MEMKJDQGGFQBHR-ZIAGYGMSSA-N 457.643 2.611 0 40 JFAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)NC[C@H]3CCCO3)c12 11696211 ZIXBSQXNENEISS-HUUCEWRRSA-N 460.581 2.737 0 40 JFAB CCOC(=O)C1=C(COC(=O)c2cc(-c3ccc(C)cc3)nc3onc(C)c23)NC(=O)NC1 12177932 IRCPNKSWCAZDQR-UHFFFAOYSA-N 450.451 2.793 0 40 JFAB O=C(Nc1nc(-c2ccccc2)cs1)c1cccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)c1 12227000 TYVUOGNWVDCZDQ-INIZCTEOSA-N 477.589 2.528 0 40 JFAB CN(C(=O)CCc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2n1C)C1CCCCCC1 12765907 SXDWELFJYVREJJ-UHFFFAOYSA-N 462.616 2.708 0 40 JFAB C[C@@H](C(=O)Nc1ccc(OC(F)(F)F)cc1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 12796632 LHXFMILOSTXSFQ-YWZLYKJASA-N 479.455 2.896 0 40 JFAB CC(C)[C@@H](C(=O)NC(C)(C)C)N(C[C@@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1 13503187 RFWUPMPINOMTED-PXNSSMCTSA-N 488.050 2.565 0 40 JFAB COc1cc(CNC(=O)[C@@H](C)NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc(OC)c1OC 14245929 XTZOGDJDICIPEI-OAHLLOKOSA-N 464.584 2.993 0 40 JFAB NC(=O)[C@H]1Cc2ccccc2CN1C(=O)Cn1cnc2scc(-c3cccs3)c2c1=O 14246573 XCJCAVSZHGTJJG-MRXNPFEDSA-N 450.545 2.625 0 40 JFAB O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)NC12CC3CC(CC(C3)C1)C2 14359436 VMQWQMQGSCMPNL-UHFFFAOYSA-N 469.003 2.825 0 40 JFAB Cn1c(=O)c(=O)n(C)c2cc(N3CCCCC3)c(NS(=O)(=O)c3ccc4c(c3)CCCC4)cc21 15734341 CUHWZFQJNZKBNU-UHFFFAOYSA-N 482.606 2.907 0 40 JFAB O=C1/C(=c2\sc3nc(=O)c(-c4ccccc4)nn3c2=O)c2ccccc2N1Cc1ccccc1 16733004 IJSBHBKXYBBBLQ-XDOYNYLZSA-N 464.506 2.643 0 40 JFAB CCc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)S(C)(=O)=O 20236848 MUOGMXVMMBSTII-UHFFFAOYSA-N 479.624 2.828 0 40 JFAB CC(C)(C)C(=O)N1CCC(C(=O)OCC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)CC1 21511444 NYYUCTQSZIRICE-UHFFFAOYSA-N 458.964 2.510 0 40 JFAB CC(C)(C)OC(=O)N1CCN(C(=O)O[C@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1 22053688 WCXISODDJDGVCJ-SFHVURJKSA-N 474.905 2.873 0 40 JFAB in-vitro O=C(c1ccc(=O)n(CCOc2ccccc2)n1)N1CCC(C(=O)N2CCCCCC2)CC1 24143020 NEWPLIKVCZTXGC-UHFFFAOYSA-N 452.555 2.577 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(CC(=O)N4CCCC4)cc3)C2)cc1 33103608 KATPIQRODGECBD-FQEVSTJZSA-N 485.606 2.900 0 40 JFAB CN1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccccc3Br)cc2)CC1 35681141 MYGMJRPFNFDTHZ-UHFFFAOYSA-N 497.440 2.512 0 40 JFAB CC1(C)O[C@H]2[C@@H](n3ccc(NC(=O)c4ccccc4)nc3=O)O[C@H](COC(=O)c3ccccc3)[C@H]2O1 35805249 TZLDOHYHINLXCG-LPOZWGFCSA-N 491.500 2.770 0 40 JFAB Cc1ccc(-c2noc([C@@H](C)N3CCN(C(=O)c4cc(S(N)(=O)=O)c(C)cc4C)CC3)n2)cc1 62592051 MQCSYHAXOZUARI-GOSISDBHSA-N 483.594 2.828 0 40 JFAB COc1ccc(OCCN2CC(=O)N(c3ccc(C)c(Cl)c3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 96355814 KSCCSCYSRKURKQ-LEWJYISDSA-N 464.971 2.550 0 40 JFAB O=C(c1ccc2cc[nH]c2c1)N1CCN(C(=O)c2nnn3c2CO[C@H](c2ccccc2)C3)CC1 97112168 SHDMTJHVNBEUAZ-QFIPXVFZSA-N 456.506 2.629 0 40 JFAB CCOC(=O)Cn1/c(=N/C(=O)c2cc3ccccc3cc2OC)sc2cc(S(N)(=O)=O)ccc21 100877710 MJJDRUCWVJERMV-BZZOAKBMSA-N 499.570 2.816 0 40 JFAB C[C@@H](C(=O)N1C[C@H](C)C[C@@H](C)C1)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 102521747 CKUFZHYJJYFIOJ-KFWWJZLASA-N 478.478 2.710 0 40 JFAB C[C@H](C(=O)NCc1ccc(Cl)cc1Cl)N(Cc1ccccc1)C(=O)CN(C)S(C)(=O)=O 222739889 SBFHRQMXXAAYTL-OAHLLOKOSA-N 486.421 2.918 0 40 JFAB CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC)cc1 222790865 HVNVNCFMSFAMBQ-MRXNPFEDSA-N 466.003 2.734 0 40 JFAB O=C(Nc1nnc(S(=O)(=O)Nc2ccccc2C(=O)NCc2cccnc2)s1)c1ccccc1 223151676 HSWNCGYXTZONFK-UHFFFAOYSA-N 494.558 2.916 0 40 JFAB COc1cccc(N(CCCC(=O)NCc2nc(-c3ccccc3C)no2)S(C)(=O)=O)c1 223241995 CJMXALKYXVJNPC-UHFFFAOYSA-N 458.540 2.916 0 40 JFAB O=C(NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(CN2CCCC2)cc1 224306448 URKGFDUOKOCPRF-UHFFFAOYSA-N 457.596 2.876 0 40 JFAB COc1cccc(-c2noc(CN(C)C(=O)[C@@H](C)Oc3ccc(N(C)S(C)(=O)=O)cc3)n2)c1 224900292 APKFLXMKOKXGTA-OAHLLOKOSA-N 474.539 2.567 0 40 JFAB CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 225182246 CZQBWLJACYEHGB-QHCPKHFHSA-N 488.654 2.941 0 40 JFAB Cc1ccccc1N(CCCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)S(C)(=O)=O 225797842 MUEOIMPHTFIKIQ-UHFFFAOYSA-N 479.624 2.964 0 40 JFAB O=C(CN1CC[C@@](O)(CN2CCC(F)(F)CC2)C1)Nc1ncc(Cc2ccccc2F)s1 257247573 IZNXNTHCZOOVBQ-OAQYLSRUSA-N 468.545 2.979 0 40 JFAB Cc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1 260757744 RUFHFJYTPOUFSE-GOSISDBHSA-N 463.575 2.842 0 40 JFAB COc1ccc(N(CC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1Cl 260828799 DGDCITWFMSDJSW-CYBMUJFWSA-N 454.932 2.763 0 40 JFAB CCN1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2Cl)CC1 408635997 NUIJFSPSDRWMTP-UHFFFAOYSA-N 478.014 2.630 0 40 JFAB COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(C(=O)O)cc4)c(=O)n32)cc1 408829235 OTHJSKAEGYVKDG-WLJFKGHSSA-N 492.553 2.894 0 40 JFAB CCN(C(=O)CSc1nnc(-c2ccoc2C)n1-c1ccccc1)[C@@H]1CCS(=O)(=O)C1 3385761 CYZHMALMYAMXQY-QGZVFWFLSA-N 460.581 2.963 0 40 JFAB Cc1cc(NC(=O)COC(=O)CNS(=O)(=O)c2ccc(F)c(F)c2F)ccc1Br 3391241 KHLOGIICCCFPDW-UHFFFAOYSA-N 495.273 2.635 0 40 JFAB Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCO4)C2=O)c(C)n1C[C@H]1CCCO1 3406279 ZQFQSOXTLTZPQN-OSPHWJPCSA-N 453.495 2.663 0 40 JFAB COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)CC(C)=O)[C@@H]1OC 4692045 QBZQSENKKXVNNZ-BOFOLLADSA-N 498.576 2.811 0 40 JFAB Cc1ccc2nsnc2c1S(=O)(=O)N(CCO)Cc1cc2ccc(C)c(C)c2[nH]c1=O 6410198 MOFNKLKEBFKYFV-UHFFFAOYSA-N 458.565 2.641 0 40 JFAB COc1ccc(CCNC(=O)C(=O)NC[C@H](c2cccs2)S(=O)(=O)c2ccccc2)cc1 8601270 BNMZIGVDEKIQAH-OAQYLSRUSA-N 472.588 2.747 0 40 JFAB C[C@]1(c2ccccc2)NC(=O)N(CC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)C1=O 9126370 UWVILCGCWDEIBJ-HSZRJFAPSA-N 455.536 2.511 0 40 JFAB O=C(CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(Cl)cc1)Nc1ccc(F)cc1 9382082 AUOZHOUAUGHLKC-UHFFFAOYSA-N 486.916 2.758 0 40 JFAB O=C(Cn1c(=O)oc2cc(Cl)ccc21)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 9412961 OZWINWBYFNSNBA-UHFFFAOYSA-N 485.949 2.934 0 40 JFAB Nc1nnc(SCC(=O)Nc2ccnn2C2CCCC2)n1CC(=O)Nc1ccnn1C1CCCC1 9463324 ZIVLVXGOFBJAOJ-UHFFFAOYSA-N 498.617 2.853 0 40 JFAB O=C(CSc1nnc(NC(=O)[C@H]2CC(=O)N(c3ccc(F)cc3)C2)s1)Nc1nccs1 9517969 MHJRCXPULPCEAQ-JTQLQIEISA-N 478.556 2.856 0 40 JFAB Nc1nc(SCC(=O)Nc2nc3ccccc3s2)[nH]c(=O)c1NC(=O)c1ccccc1 9518036 QEGQQETYQNDOED-UHFFFAOYSA-N 452.521 2.945 0 40 JFAB CCCn1c(NC(=O)c2cccc(S(=O)(=O)N3CCN(C(C)=O)CC3)c2)nc2ccccc21 9592926 BFPNNYVMIOAISH-UHFFFAOYSA-N 469.567 2.551 0 40 JFAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1C(=O)NC2(CCCCCC2)C1=O 9711972 WRGGFLDVIPBZOO-UHFFFAOYSA-N 488.585 2.904 0 40 JFAB CC(C)n1nccc1NC(=O)COC(=O)CCNS(=O)(=O)c1c(Cl)cccc1Cl 9742227 XZSYXLBIJSTCOW-UHFFFAOYSA-N 463.343 2.621 0 40 JFAB CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OS(=O)(=O)c1cc(C)ccc1OC 9761619 ZRZHFRXHJWESAQ-UHFFFAOYSA-N 462.455 2.633 0 40 JFAB CCOc1ccc(-n2nnc3c(N4CCN(C(=O)COc5ccc(C)cc5)CC4)ncnc32)cc1 9851488 ZZYWFHDPVJUDBI-UHFFFAOYSA-N 473.537 2.645 0 40 JFAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)COc2cccc(C(F)(F)F)c2)c1 9883073 PSTKXULGIWFESS-UHFFFAOYSA-N 469.368 2.839 0 40 JFAB COc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1S(N)(=O)=O 11105876 CMQPCUHYVPLXDT-UHFFFAOYSA-N 466.821 2.810 0 40 JFAB COc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)N3CCN(c4cnccn4)CC3)cc2)cc1 11964350 PGMWQAIGGKLFCX-UHFFFAOYSA-N 481.578 2.567 0 40 JFAB CC(C)(C)NC(=O)[C@H](c1ccco1)N(C(=O)C(=O)NCc1ccc2c(c1)OCO2)c1cccnc1 12641629 BEWZWRMSVOOGJD-NRFANRHFSA-N 478.505 2.709 0 40 JFAB COc1ccc(C(=O)N[C@H]2CCSc3c(F)cccc32)cc1S(=O)(=O)N1CCOCC1 12816152 DPMALVSQKWYEKC-KRWDZBQOSA-N 466.556 2.822 0 40 JFAB CCCN(CCC)S(=O)(=O)c1cccc(C(=O)N[C@@H](C)c2cccc(S(N)(=O)=O)c2)c1 12890554 PBTIVEGPYWVWTD-INIZCTEOSA-N 467.613 2.636 0 40 JFAB COc1cc2c(cc1OC)CN(C(=O)c1ccc(S(=O)(=O)NCc3ccco3)cc1)CC2 13109593 RYTOIYGAFKKCEJ-UHFFFAOYSA-N 456.520 2.974 0 40 JFAB CC[C@H](C(=O)Nc1ccccc1C(=O)N1CCOCC1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716699 OBDDHFFRBYAEID-JOCHJYFZSA-N 473.595 2.959 0 40 JFAB COc1ccc(Cl)cc1NC(=O)[C@@H](C)N1CCCN(S(=O)(=O)c2c(C)noc2C)CC1 14077665 YVQSNYNQZNDNMF-CQSZACIVSA-N 470.979 2.677 0 40 JFAB CCCCN(C(=O)c1cc(OC)ccc1Br)c1c(N)n(CCC)c(=O)[nH]c1=O 14822805 SOBPHOPZHGXMGF-UHFFFAOYSA-N 453.337 2.747 0 40 JFAB CCN(CC)S(=O)(=O)c1cc(C)c(C)c(NC(=O)c2ccc(CCNS(C)(=O)=O)s2)c1 16235643 MSFBDKHHCSMTRJ-UHFFFAOYSA-N 487.669 2.739 0 40 JFAB COc1cc(/C=c2\sc3nc(-c4ccco4)nn3c2=O)cc(Br)c1OC(C)=O 16737152 YMPGEJSFJGFJLH-ZSOIEALJSA-N 462.281 2.655 0 40 JFAB Cc1cc(Br)ccc1NC(=O)CN1CCN(CC(=O)N2C[C@@H](C)C[C@@H](C)C2)CC1 23371126 SOFRLBYQMVDERV-CALCHBBNSA-N 465.436 2.818 0 40 JFAB Cc1ccc(Nc2nc(N)nc(CN3CCN(S(=O)(=O)c4ccc5c(c4)CCC5)CC3)n2)cc1 23866648 VJDAYHBIYZSPET-UHFFFAOYSA-N 479.610 2.501 0 40 JFAB COC(=O)c1csc(S(=O)(=O)N2CCN(C(=O)c3cc(C)n(CC(F)(F)F)c3C)CC2)c1 27159251 UEGAGXLQIVUQBI-UHFFFAOYSA-N 493.529 2.662 0 40 JFAB CCOc1ccc(-n2ncc(C(=O)O[C@H](C)C(=O)c3ccc4c(c3)CCN4C(C)=O)c2C)nn1 32899353 MAVBGDOAZRRUQV-OAHLLOKOSA-N 463.494 2.707 0 40 JFAB COc1cccc(NC(=O)c2cn(C)nc2S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)c1 33310008 ZOEGQTUYVXDAJO-UHFFFAOYSA-N 489.985 2.845 0 40 JFAB CCc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@H]2N2CCN(c3cccc(Cl)c3)CC2)cc1 36597092 RSVDFOVDMKTOGL-FGZHOGPDSA-N 483.055 2.664 0 40 JFAB CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)c2ccc(CNC(=O)C(C)(C)C)s2)n(C)c1 40013468 VLPQJDCLFOTSPU-UHFFFAOYSA-N 497.639 2.819 0 40 JFAB CCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)CCn1cnc2sc(C)c(C)c2c1=O 40039946 BDJFGHXBFUKXPQ-UHFFFAOYSA-N 497.621 2.789 0 40 JFAB Cc1ccc(N2C[C@@H](C(=O)N3CCN(c4ccc(-c5ccncc5)nn4)CC3)CC2=O)cc1C 56903458 CARYUPXMMJBDDF-NRFANRHFSA-N 456.550 2.857 0 40 JFAB Cc1cc(NC(=O)CN2N=C(c3nc(-c4ccc5c(c4)OCO5)no3)CCC2=O)ccc1F 71328444 MFMVDZNMUUOVDC-UHFFFAOYSA-N 451.414 2.878 0 40 JFAB Cc1c(Cl)ccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]2[C@@H]2CCCN21 106535932 NFPIGKHDJZHKST-CWNDDBTHSA-N 465.893 2.808 0 40 JFAB Cc1c(Br)ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3)C2)c1C 138862835 RXZSUVFMLAZAKQ-INIZCTEOSA-N 488.338 2.741 0 40 JFAB CCc1ccc(O[C@@H](C)C(=O)NCc2nnc(SCC(=O)Nc3cccc(C(=O)O)c3)n2C)cc1 147937221 DQLJRMJMQSCYDD-HNNXBMFYSA-N 497.577 2.890 0 40 JFAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(CC(N)=O)cc2)CC1 222583573 YHXIKUZNOSDMBS-UHFFFAOYSA-N 479.986 2.806 0 40 JFAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(C)(=O)=O 223101653 VGXQEEBKRICHHK-ZWKOTPCHSA-N 463.575 2.924 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O 223234669 OSBIEOZZUZOYJT-QFIPXVFZSA-N 493.601 2.934 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCC3(c4ccccc4)CCOCC3)C2)cc1 225428186 SJIUACSCLIZFAZ-HXUWFJFHSA-N 472.607 2.961 0 40 JFAB COc1ccc2c(c1)OC(C)(C)C[C@@H]2NS(=O)(=O)c1ccc(OC)c(N2C(=O)CCC2=O)c1 225488435 UFMIPGMJALHTAL-KRWDZBQOSA-N 474.535 2.938 0 40 JFAB CCOc1cc(C=c2sc3nc(-c4cc(OC)c(OC)c(OC)c4)nn3c2=O)ccc1OC(C)=O 254751788 NFOGALFKWDDPHX-UHFFFAOYSA-N 497.529 2.716 0 40 JFAB CC(=O)N1CCC(C(=O)N2CC[C@H](Oc3ccccc3)[C@@H](CC(=O)N3CCCCC3)C2)CC1 257290745 QEDKVQUEHKBBMW-UPVQGACJSA-N 455.599 2.944 0 40 JFAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 260905628 OZOYNQRHHUQWNX-PMACEKPBSA-N 459.612 2.948 0 40 JFAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O 260938923 ZKHDXYBHNNGKNC-OALUTQOASA-N 487.622 2.987 0 40 JFAB COc1cccc(N(CC(=O)N2CC(=O)Nc3ccccc32)S(=O)(=O)c2ccccc2)c1 408615524 BKMQXTMFBWPHHF-UHFFFAOYSA-N 451.504 2.876 0 40 JFAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC 408703507 SXQCQMBSCCTNKN-INIZCTEOSA-N 475.567 2.781 0 40 JFAB CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(F)cc4)c(=O)n32)cc1OCC 408932666 DIIRWCHRPVRNPK-ZAAFRKLLSA-N 482.533 2.955 0 40 JFAB COc1ccccc1CNC(=O)COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1 409243514 RVKNYFBLRJIJOP-UHFFFAOYSA-N 454.548 2.911 0 40 JFAB COc1c2c(cc3c1[C@@H](c1c(O)n(-c4cccc(C)c4)c(S)nc1=O)N(C)CC3)OCO2 1322954 UCYDJWXCZOUPEJ-SFHVURJKSA-N 453.520 2.850 0 40 JFAB biogenic Cn1c(N)c(C(=O)COC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)c(=O)n(C)c1=O 2652302 FIRZSTTXKBMHMH-UHFFFAOYSA-N 478.892 2.575 0 40 JFAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCC(=O)NCC(F)(F)F)c1 3431485 OIXPNKGNILZSCJ-ZDUSSCGKSA-N 456.442 2.662 0 40 JFAB CCCCNC(=O)NS(=O)(=O)c1ccc(NS(=O)(=O)C[C@@]23CC[C@@H](CC2=O)C3(C)C)cc1 6144459 LEIFRLLABDMAMA-BTYIYWSLSA-N 485.628 2.612 0 40 JFAB CC[C@H](C)[C@@H](NC(=O)[C@H]1N=C(c2csc([C@H](O)Cc3ccccc3)n2)O[C@H]1C)C(=O)OC 8652757 YHXNIADCBNGDJB-JCTKKGROSA-N 459.568 2.657 0 40 JFAB CN(Cc1ccccc1)C(=O)c1ccccc1C(=O)OCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 8825138 YZXSVJOGDJOBAT-UHFFFAOYSA-N 458.474 2.924 0 40 JFAB CCc1ccc(N2C[C@@H](c3nnc(NC(=O)CN4C(=O)c5ccccc5C4=O)s3)CC2=O)cc1 9198453 SEYLFQZPVNOSIC-HNNXBMFYSA-N 475.530 2.856 0 40 JFAB Cc1ccccc1Cn1c(N2CCN(C/C=C\c3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C 9290819 TXWHQBSVRGRFOT-WQLSENKSSA-N 470.577 2.615 0 40 JFAB CCn1c(SCc2nc(N)nc(Nc3ccccc3C)n2)nc2cc(S(N)(=O)=O)ccc21 9367382 VLSGGUXHIBKYGJ-UHFFFAOYSA-N 470.584 2.815 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C(=O)c1c(C)nc2sccn12 9373071 CHIJLVHOUKLWRK-UHFFFAOYSA-N 462.553 2.709 0 40 JFAB Cc1onc(-c2ccccc2Cl)c1C(=O)OCC(=O)NN1C(=O)N[C@](C)(c2ccccc2)C1=O 9547102 JGZRMSOCSRMIHK-HSZRJFAPSA-N 482.880 2.959 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)c1ccc(Br)cc1 9633298 GIDBOUFZADNNHT-UHFFFAOYSA-N 482.352 2.818 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3nc(-c4ccccc4)oc3C)CC2)c(C)c1 9960973 MPDQEJOIRQDLED-UHFFFAOYSA-N 497.573 2.957 0 40 JFAB COc1ccc(OC)c([C@H]2c3c(-c4ccc(OC)c(OC)c4)nnc(O)c3Nc3nnnn32)c1 10297265 QVOIJJXRTSBACS-FQEVSTJZSA-N 463.454 2.565 0 40 JFAB O=C(OCc1cccc(S(=O)(=O)N2CCOCC2)c1)C1CCN(c2nc3ccccc3o2)CC1 10429915 AKAVOBDUCDOFTA-UHFFFAOYSA-N 485.562 2.809 0 40 JFAB C[C@@H](OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCOCC1)C(=O)c1cccc(Cl)c1 12557589 VICVYAUGSMUKPV-OAHLLOKOSA-N 480.970 2.855 0 40 JFAB Cc1nn(C)c2ncc(NC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3N3CCCCC3)cc12 12558179 AEOVBBBOYPUCOH-UHFFFAOYSA-N 498.609 2.540 0 40 JFAB COc1cccc([C@@H](NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c2nccn2C)c1 12559911 YILMMVSJBTXENS-JOCHJYFZSA-N 486.569 2.874 0 40 JFAB CCOC(=O)C1=C(COC(=O)c2ccccc2OCC(=O)Nc2ccccc2F)NC(=O)N[C@@H]1C 13063320 LVAVFQVZQIJIDV-CQSZACIVSA-N 485.468 2.519 0 40 JFAB Cc1ccc([C@]2(c3ccccc3)NC(=O)N(CC(=O)NC(=O)NCCC(C)C)C2=O)cc1C 13164852 NWAJKBGZQOMYOU-VWLOTQADSA-N 450.539 2.971 0 40 JFAB COc1ccc(CNC(=O)[C@@H](C)N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)cc1 14190060 CATHEJWCSUINAA-LJQANCHMSA-N 471.623 2.585 0 40 JFAB COc1cccc(NC(=O)COc2ccc(C(=O)N3CCN(C(=O)c4ccco4)CC3)cc2)c1 14247725 CZUYFEAFDJWSMC-UHFFFAOYSA-N 463.490 2.904 0 40 JFAB Cc1cc(C)cc(C(=O)N2CCN(S(=O)(=O)c3cc4c5c(c3)CCC(=O)N5CCC4)CC2)c1 15779821 QEVRMSXBFMZPDP-UHFFFAOYSA-N 467.591 2.676 0 40 JFAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)Cn3c(C(F)(F)F)nc4ccccc43)CC2)cc1 17961634 SLLNMQDGDKSHIS-UHFFFAOYSA-N 494.495 2.791 0 40 JFAB CSc1nc2nc(C)c(CCC(=O)N3CCN(CC(=O)Nc4cccc(C)c4C)CC3)c(C)n2n1 18148107 MVNKHLLCYGAKOU-UHFFFAOYSA-N 495.653 2.795 0 40 JFAB Cc1ccc(S(=O)(=O)Cn2nnnc2CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 19211246 XLQDBYZNKXRGSL-UHFFFAOYSA-N 480.516 2.754 0 40 JFAB CC(C)NC(=O)NCc1ccc(C(=O)OCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1 19298740 WGXBRKYEZVFTTM-UHFFFAOYSA-N 472.567 2.729 0 40 JFAB CCOCCCNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(OC)c(Cl)c1 20006419 FIGWBQPBBAJRRW-IBGZPJMESA-N 454.976 2.781 0 40 JFAB CCOC(=O)c1cc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCOCC3)c2)ccc1Cl 20492804 BZSFGNDCODMKBD-UHFFFAOYSA-N 482.942 2.799 0 40 JFAB COc1ccccc1N1CCN(C(=O)c2ccc(CS(=O)(=O)N3CCCCC3)cc2)CC1 22519366 VSCZMTHMWPZSOH-UHFFFAOYSA-N 457.596 2.973 0 40 JFAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCN(C)CC2)c2ccc(Cl)cc2C)cc1 22933867 MTCDJCDGNOELEB-UHFFFAOYSA-N 493.073 2.906 0 40 JFAB Cc1ccccc1-c1ccc(N2CCC(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)CC2)nn1 23143291 ORVJTLFURIJDNP-UHFFFAOYSA-N 479.606 2.675 0 40 JFAB COc1cccc([C@@H](CNC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)N(C)C)c1 23398010 AIKWWJCMCMOAGL-GOSISDBHSA-N 491.518 2.787 0 40 JFAB O=C(NCC(=O)N1CCN(Cc2ccc(Cl)s2)CC1)c1ccc(N2CCCC2=O)cc1 23640574 RTLOGRKOWWSAEM-UHFFFAOYSA-N 460.987 2.603 0 40 JFAB CCn1c(CNC(=O)N2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)nc2ccccc21 32863210 ZXXYCNRLZFKWBJ-UHFFFAOYSA-N 463.510 2.551 0 40 JFAB O=C(NCCc1cc(F)cc2c1OCOC2)C1CCN(S(=O)(=O)c2ccccc2F)CC1 32921848 IZQUNEQKGHSNPL-UHFFFAOYSA-N 466.506 2.591 0 40 JFAB CC(=O)c1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)cc1 34876803 ARGPVVFUAOEVIL-UHFFFAOYSA-N 469.485 2.853 0 40 JFAB COc1ccc(NC(=O)[C@@H](Sc2ccc(S(=O)(=O)N3CCN(C)CC3)cn2)C(C)C)cc1 34890301 BKGCSAIZNMKYFY-NRFANRHFSA-N 478.640 2.782 0 40 JFAB Cc1nn2c(=O)cc(COC(=O)c3ccccc3NC(=O)COc3ccccc3)nc2s1 41085928 ZAORCZMKRYGPJR-UHFFFAOYSA-N 450.476 2.834 0 40 JFAB CCOc1ccc([C@H]2NC(=O)NC(CN3CCN(c4cccc(OC)c4)CC3)=C2C(=O)OC)cc1 57415397 IEPRYXWJKKYXPU-XMMPIXPASA-N 480.565 2.697 0 40 JFAB CC1(C)[C@]2(C)CC[C@]1(C(=O)NCCCCCNC(=O)[C@]13CC[C@](C)(C(=O)O1)C3(C)C)OC2=O 100277705 SEFPLPMHIMRHQU-VPBXCIAMSA-N 462.587 2.633 0 40 JFAB CCCCn1c(COC(=O)C23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)nc2cc(S(N)(=O)=O)ccc21 103184573 HNXWRAAOYLKHMZ-SNTCSEMISA-N 461.584 2.858 0 40 JFAB C[C@H](OC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)C(=O)N[C@@H]1CCCC[C@@H]1C 104727755 MFNGCEZEFBZCAE-TWOQFEAHSA-N 454.564 2.853 0 40 JFAB COC(=O)c1cn(C(=O)CCc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)c2ccccc12 222647262 RGZKKMSRAZIRHI-UHFFFAOYSA-N 486.546 2.730 0 40 JFAB CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)COc1ccc(I)cc1 222913034 MZGNUMOIQFRDQI-HNNXBMFYSA-N 466.319 2.876 0 40 JFAB CN(Cc1nc(-c2cccs2)no1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O 224079261 LYDVPMXFDFNNNE-UHFFFAOYSA-N 492.579 2.774 0 40 JFAB C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N1CCN(C/C=C/c2ccccc2)CC1 224140627 ZGYCOBKDAROPHJ-JRMCHAMMSA-N 457.596 2.707 0 40 JFAB COc1ccc(CN(C(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)[C@@H](C)C(=O)NCC(C)C)cc1 224475571 AHTYYWWYPPXKNV-YUXAGFNASA-N 469.582 2.526 0 40 JFAB C[C@H](C(=O)OCC(=O)Nc1ccc(Br)c(Cl)c1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408659004 LPXHNKNJDIMNLS-HPSDOGTCSA-N 481.730 2.780 0 40 JFAB COc1ccccc1C(=O)Oc1ccc(C(=O)COC(=O)[C@@H]2[C@H]3C[C@@H]4OC(=O)[C@@H]2[C@H]4C3)cc1 408673706 XQVSZVYPWDNZBG-IXEXMEJISA-N 450.443 2.838 0 40 JFAB O=C(NCCS(=O)(=O)N1CCN(c2ccccn2)CC1)N1CCCCC[C@H]1c1ccccc1 519254657 VKHLGERQQGYIPT-QFIPXVFZSA-N 471.627 2.860 0 40 JFAB CC(C)C[C@@H]1NC(=O)C2(CCCCCOC[C@@H](C)NC1=O)CCN(C1CCOCC1)CC2 643581460 CKGHBJKHKKUWJP-IRLDBZIGSA-N 451.652 2.874 0 40 JFAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2cccnc2)c2ccc(F)cc2)cc1OC 665618 SJSKOOIGENEKIF-UHFFFAOYSA-N 459.499 2.750 0 40 JFAB CCOc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCOC)CC(=O)N32)cc1OC 2120120 FLRDRNNFJKCFBH-CPJSRVTESA-N 463.534 2.907 0 40 JFAB biogenic Cn1c(-c2cc(Br)c3c(c2)OCO3)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 2659120 BJDMEWYBYWYIRG-UHFFFAOYSA-N 455.268 2.630 0 40 JFAB Cc1nc(N(CC(=O)O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)S(=O)(=O)c2ccc(N)cc2)c(C)n1N 6489489 YZUYJGBWINCVHS-IWMITWMQSA-N 477.631 2.995 0 40 JFAB Oc1nc2cc3c(cc2cc1[C@@H](c1nnnn1C[C@H]1CCCO1)N1CCCCCC1)OCCO3 8752226 XXLFWQIECRDDGJ-VGSWGCGISA-N 466.542 2.843 0 40 JFAB CCN(Cc1ccc2c(c1)OCCO2)C(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1 9349420 OZHYUXPPIZAILG-UXBLZVDNSA-N 472.563 2.541 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N[C@@H](c1ccc2c(c1)OCCO2)C(C)C 9461550 BSBSEYDSWINTOU-HSZRJFAPSA-N 474.579 2.914 0 40 JFAB CCOC(=O)c1c(NC(=O)COC(=O)CCCOc2ccc(OC)cc2)sc(C(=O)NC)c1C 9485731 DAZPGHMDUFOPLG-UHFFFAOYSA-N 492.550 2.942 0 40 JFAB CCS(=O)(=O)c1ccc2oc(SCC(=O)N(C3CCCC3)[C@@H]3CCS(=O)(=O)C3)nc2c1 9579441 BFAOECWKKNGTAN-OAHLLOKOSA-N 486.637 2.672 0 40 JFAB O=C(Nc1ccc2nc(N3CCOCC3)sc2c1)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21 9690961 YTAYVNZZKPFXBV-SFHVURJKSA-N 497.602 2.685 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)NCc2ccccc2F)c1 9749548 YECOHWCJYVSMGO-HXUWFJFHSA-N 475.586 2.808 0 40 JFAB O=C(c1ccc(Br)cc1)N1CCN(c2ncnc3c2nnn3-c2ccccc2)CC1 9824095 XHSBWGYSAPNDJC-UHFFFAOYSA-N 464.327 2.935 0 40 JFAB COc1ccc(S(=O)(=O)N[C@H](CCSC)C(=O)Nc2ccc(N3CCOCC3)cc2)cc1 9884229 RLAFBIFMXPWWGL-OAQYLSRUSA-N 479.624 2.571 0 40 JFAB CCn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1 10076449 AXEZCDLVGJVFIS-UHFFFAOYSA-N 464.595 2.920 0 40 JFAB C[C@@H](NC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)N(C)C)CC1)c1ccccc1 10335968 ADDNBMGUVWWISN-QGZVFWFLSA-N 458.584 2.635 0 40 JFAB COc1cc(NC(=O)COC(=O)CCC(=O)c2ccc3c(c2)OCCO3)cc(OC)c1OC 11137992 XGGQXDGHXLWSPF-UHFFFAOYSA-N 459.451 2.628 0 40 JFAB Cc1ccc(CSC2=NCCN2C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 11757718 KXSMNNDEIXNTDD-UHFFFAOYSA-N 459.593 2.761 0 40 JFAB CC(=O)Nc1ccc(NC(=O)[C@H]2C[C@H](O)CN2S(=O)(=O)c2ccc3ccccc3c2)cc1 12531298 YTYQSIFFULNRNZ-RBBKRZOGSA-N 453.520 2.561 0 40 JFAB O=S(=O)(c1ccc(Nc2cccc(-c3nnc4n3CCCCC4)c2)nc1)N1CCOCC1 12597789 CWZUZLUJOBGYTK-UHFFFAOYSA-N 454.556 2.831 0 40 JFAB CCC(CC)NC(=O)CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 13041000 OIMJOJCIEFLMIZ-UHFFFAOYSA-N 455.930 2.970 0 40 JFAB COc1cccc(C[C@H](NC(C)=O)C(=O)NC2CCN(C(=O)Nc3ccccc3OC)CC2)c1 13085146 ITSYLSDKSHRWAB-QFIPXVFZSA-N 468.554 2.564 0 40 JFAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)C1=O 13129858 XXDIVCPPROLWRO-XMMPIXPASA-N 484.434 2.779 0 40 JFAB O=C(NC[C@@H](c1ccc(F)cc1)N1CCOCC1)c1ccc(S(=O)(=O)NCc2ccco2)cc1 13131328 GAXVYCVYOZMOJO-QHCPKHFHSA-N 487.553 2.701 0 40 JFAB O=C(CSC(=S)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)N1CCN(c2ccccc2F)CC1 13572544 SDEIZBNEKIDYGN-MSOLQXFVSA-N 486.638 2.773 0 40 JFAB CC[C@@H](C)[C@H](NC(=O)c1cn(CC)c2cc3c(cc2c1=O)OCO3)C(=O)NCc1cccnc1 13626281 MTYSNQZJLCKPII-QRQCRPRQSA-N 464.522 2.606 0 40 JFAB Cc1ccc(Cn2nnc3c(=O)[nH]c([C@H]4CCCN(S(=O)(=O)c5ccc(F)cc5)C4)nc32)cc1 15907281 FFFHDMNFWLPUOI-KRWDZBQOSA-N 482.541 2.579 0 40 JFAB COC(=O)[C@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@H]1c1ccccc1 19818083 MVKGETZSXXGFTD-MOPGFXCFSA-N 460.456 2.844 0 40 JFAB CC(C)(C)c1ccccc1OC[C@@H](O)CN1CCN(S(=O)(=O)c2ccccc2F)CC1 22002436 OQUZTCDKSUSSOF-SFHVURJKSA-N 450.576 2.869 0 40 JFAB Cc1ccc2[nH]c3c(=O)n(CCC(=O)N4CCN(Cc5ccc6c(c5)OCO6)CC4)cnc3c2c1 23125624 XDHGQWNPCGKZBU-UHFFFAOYSA-N 473.533 2.649 0 40 JFAB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCN(C(=O)c4ccco4)CC3)c2)cc1 27159063 HVZDFTVQQGBNJM-UHFFFAOYSA-N 453.520 2.987 0 40 JFAB CCN(CC(=O)N1CCc2cc(S(N)(=O)=O)ccc21)Cc1ccc(Br)s1 27362387 ULJSPIOXAQBJTB-UHFFFAOYSA-N 458.403 2.569 0 40 JFAB COc1ccccc1N1CCN([C@@H](C(=O)O)c2c[nH]c3ccc(NC(=O)CCC(=O)O)cc23)CC1 31818961 DVZYZFBWKXNGPA-XMMPIXPASA-N 480.521 2.928 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(c3cc(=O)n4nc(-c5ccccc5)sc4n3)CC2)cc1 32996211 KVIOULKJMKIJMD-UHFFFAOYSA-N 467.576 2.637 0 40 JFAB CC[C@@H](C(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1)N(c1ccc(F)cc1)S(C)(=O)=O 37021556 JVBGSCRCELVUMV-NQIIRXRSSA-N 477.558 2.918 0 40 JFAB CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C 38748890 WEGNFRKBIKYVLC-XIHRMWPOSA-N 476.541 2.846 0 40 JFAB O=C(CCc1nc2ccccc2c(=O)[nH]1)NCCN1C(=O)S/C(=C/c2ccc(F)cc2)C1=O 97674605 XJRFBDNVOGXHED-QGOAFFKASA-N 466.494 2.848 0 40 JFAB CCOc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1OC 214669246 NFHTXJICDQHHCW-CXUHLZMHSA-N 485.356 2.752 0 40 JFAB CCc1ccc(N(CCCC(=O)N(Cc2ccc(OC)cc2)[C@@H](C)C(=O)NC)S(C)(=O)=O)cc1 222867374 OCKVLIYDTMGTAC-IBGZPJMESA-N 489.638 2.967 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 223608231 IHHZXOXVRJWOJD-KRWDZBQOSA-N 466.003 2.968 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1C)S(C)(=O)=O 223696785 MENITCRKHRWIHE-QGZVFWFLSA-N 466.003 2.968 0 40 JFAB CN(C[C@]1(O)CCN(c2cccc3nccn23)C1)C(=O)c1ccc(OCCN2CCCCC2)cc1 257264459 LUMKRMWSJDVMPG-HHHXNRCGSA-N 477.609 2.912 0 40 JFAB O=C1CCCN1CCOc1ccccc1C(=O)N1CCOC[C@@H](Cc2cccn3nccc23)C1 257283672 OZHZGCYXSYVLQC-FQEVSTJZSA-N 462.550 2.667 0 40 JFAB COc1ccc(CCNC(=O)[C@H]2CN(C)C[C@H]2c2ccc(CNC3CCNCC3)cc2)cc1 257344518 ZXRFKIPWGYLZJA-UIOOFZCWSA-N 450.627 2.541 0 40 JFAB COC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)cc1 408667960 UGTIDQXETSIWAR-PEYKTXOXSA-N 474.469 2.580 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3cccc(C(=O)O)c3C)c(=O)n2[C@H]1c1ccccc1 408867774 NMPZQQYHGGRXEB-FNGUVFISSA-N 477.542 2.826 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(F)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1 408885351 ZVGKJHZBDBLZOU-CNSVBDKNSA-N 467.522 2.967 0 40 JFAB COc1ccc(CC(=O)NCc2nnc(SCC(=O)Nc3cccc(F)c3C)n2C)cc1 409158164 KKKWWMBRKWPTQK-UHFFFAOYSA-N 457.531 2.861 0 40 JFAB O=C(CN1CCC(c2cccc(Nc3ncc(-c4ccccc4)s3)n2)CC1)N(CCO)CCO 585262889 CHVUYVTWPSRPCS-UHFFFAOYSA-N 481.622 2.941 0 40 JFAB CC(=O)N1CCCN(C)CCN(C(=O)[C@H]2CCCN2S(=O)(=O)c2ccccc2)Cc2ccccc21 643554000 HTEHXBZLLKMIAL-RUZDIDTESA-N 498.649 2.557 0 40 JFAB COCCNC(=O)[C@H]1C[C@@H](NCc2ccc(F)c(Cl)c2)[C@H](c2cnc(C(C)C)[nH]2)[C@@H]1O 2332241909 GVPHPCNOTLVHJL-XFHUWUJUSA-N 452.958 2.711 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccs3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 2059836 WJIVFVWCNODZEQ-JCAJYURWSA-N 498.582 2.794 0 40 JFAB CC(C)C(=O)N[C@@H](NC(=S)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl 2137569 YMALTKWARVIYEZ-MKBNYLNASA-N 465.834 2.610 0 40 JFAB O=C(CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)N1CC[C@H]2CCCC[C@H]2C1 8772459 MSROJPQSVXIONT-MSOLQXFVSA-N 461.584 2.808 0 40 JFAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(CN1C(=O)NC3(CCN(C)CC3)C1=O)CC2 8851296 NKWZZILITHMNDQ-NRFANRHFSA-N 470.595 2.687 0 40 JFAB O=S(=O)(c1cccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)c1)N1CCOCC1 8893637 ADNYXMUCYMCKQX-UHFFFAOYSA-N 461.521 2.779 0 40 JFAB C[C@H](Sc1nnc(-c2ccncc2)n1C)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F 9587884 SJCQWBHZNVVBNK-JTQLQIEISA-N 450.446 2.530 0 40 JFAB C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cccs1)c1ccc(S(N)(=O)=O)cc1 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SCOIVBSZMKNHOF-UHFFFAOYSA-N 453.358 2.502 0 40 JFAB COc1ccc(/C=C2\SC(=O)N(CCNC(=O)CN(C)Cc3ccccc3)C2=O)cc1OC 13038868 PZXZMERWWUUCEQ-STZFKDTASA-N 469.563 2.988 0 40 JFAB CC(C)CC[C@@]1(C)NC(=O)N(CN2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)C1=O 13063566 YFNWUPUAUCYWDP-XMMPIXPASA-N 472.611 2.850 0 40 JFAB O=C(CN1CCN(S(=O)(=O)c2cccs2)CC1)Nc1ccccc1C(=O)NCc1ccccc1 13121075 HHXJPPXBVBVAIW-UHFFFAOYSA-N 498.630 2.623 0 40 JFAB O=C(CSc1nnnn1-c1ccc(Cl)cc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 13413612 FQKLSYASZHXGER-KRWDZBQOSA-N 456.915 2.701 0 40 JFAB Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NCc2ccc(F)cc2)C[C@H]2CCCO2)c1 13503691 HKTGRXSUDITNJX-HXUWFJFHSA-N 456.518 2.572 0 40 JFAB CCCCN1C(=O)/C(=c2\sc3nc(-c4ccc(OC)c(OC)c4)nn3c2=O)c2ccccc21 13514452 LOFQXRUQGWZLMN-VXPUYCOJSA-N 462.531 2.900 0 40 JFAB CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(OC)cc2)C1)C(=O)Nc1cccnc1 13627358 LHSDEEDHIXRJME-SVMVAKDDSA-N 488.610 2.661 0 40 JFAB COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3Cl)c(=O)n2[C@H]1c1cnn(C)c1C 13959700 ZRSYLDCJRIOMKD-ULUBDBHXSA-N 477.373 2.757 0 40 JFAB C[C@H](OC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)C(=O)Nc1sccc1C(N)=O 17038738 YOSBRHNMTMGOFY-AWEZNQCLSA-N 479.580 2.596 0 40 JFAB O=C(NCc1ccc2c(c1)OCO2)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1 19860996 JDDRYZSTQCAVRB-KRWDZBQOSA-N 450.944 2.927 0 40 JFAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCN2CCOCC2)c2ccc(C(C)C)cc2)cc1 19943704 JSQCNCLKHINGNS-UHFFFAOYSA-N 459.612 2.762 0 40 JFAB CC(=O)Oc1ccc(C(=O)N2CCN(Cc3nc4sc5c(c4c(=O)[nH]3)CCCC5)CC2)cc1 23872969 NZDJRKCRQGILST-UHFFFAOYSA-N 466.563 2.747 0 40 JFAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N[C@H](CN2CCOCC2)c2ccccc2)C1=O 23955665 ALAHPTOUFFUBPW-YWEHKCAJSA-N 486.572 2.797 0 40 JFAB COc1cc2nc(CN3CCc4cc(S(=O)(=O)N5CCCCC5)ccc43)[nH]c(=O)c2cc1OC 24510706 DOOADFQDOYUXGV-UHFFFAOYSA-N 484.578 2.678 0 40 JFAB C[C@@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)Nc2sc3c(c2C(N)=O)CCC3)C1=O 31632772 DNXUQVFXRUFMIC-DEOSSOPVSA-N 462.531 2.895 0 40 JFAB O=C(CN1C[C@@H](C(=O)N2CCCCC2)Oc2ccccc21)N1CCN(c2ccccc2F)CC1 32764697 WOCWSQAXDPZFDD-DEOSSOPVSA-N 466.557 2.754 0 40 JFAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)C1CCN(c2cnccn2)CC1 32796418 AYOTVURCJBCPGW-UHFFFAOYSA-N 455.559 2.966 0 40 JFAB Cc1ccc(Nc2nc(N)nc(COC(=O)C3CCN(C(=O)OCC(F)(F)F)CC3)n2)cc1 32869291 QCCDUXDPDICFAI-UHFFFAOYSA-N 468.436 2.960 0 40 JFAB CS(=O)(=O)c1ccc(-c2cccc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)c2)nn1 32952531 MDUSUFODMBLKFC-UHFFFAOYSA-N 486.575 2.584 0 40 JFAB O=C(NCCN1CCOCC1)c1ccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1 33028062 VDVYSVXOTZJADU-UHFFFAOYSA-N 458.367 2.856 0 40 JFAB O=C(CN1CCN(C(=O)CCNC(=O)c2ccc(F)cc2F)CC1)Nc1ccccc1Cl 34867717 JACWDFFMIQDESK-UHFFFAOYSA-N 464.900 2.521 0 40 JFAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CC(=O)c1cc(C)n(C[C@@H]2CCCO2)c1C 36389796 DYJZEBQSTRZBRD-SFTDATJTSA-N 476.643 2.772 0 40 JFAB COC(=O)c1ccc(C)c(NC(=O)[C@H]2CCN(S(C)(=O)=O)c3cc(Cl)ccc3O2)c1 38851919 UQSRZJPYRIUIBZ-GOSISDBHSA-N 452.916 2.991 0 40 JFAB COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)[C@H]2CC(=O)N(c3ccc(OC)c(OC)c3)C2)c1C 40066850 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JFAB COc1cccc(N(CCCC(=O)NCc2ccc(OC)c(OC)c2OC)S(C)(=O)=O)c1 224627269 SUFXOSSYTCNECY-UHFFFAOYSA-N 466.556 2.584 0 40 JFAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 225005096 JLLWLAFQIKFARG-ZWKOTPCHSA-N 471.579 2.553 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O 225195701 DVDAYBQCFZZHMM-AWEZNQCLSA-N 472.394 2.923 0 40 JFAB COC(=O)[C@H]1[C@H](C(=O)OC)[C@@]23C=C(Cl)[C@H]1[C@@]1(C)Oc4c(OC)ccc5c4[C@@]12CCN(C)[C@@H]3C5 253505584 XZOGQYPZQYHJLG-HWDNSWFDSA-N 473.953 2.675 0 40 JFAB biogenic,in-vitro COc1cccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)C)c1 260754430 QNFHJZUENMCNQG-QGZVFWFLSA-N 496.029 2.911 0 40 JFAB COc1cccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(Cl)cc3Cl)C2)c1 408655700 LTRQULSFAFYXOL-LBPRGKRZSA-N 480.304 2.677 0 40 JFAB O=C1CN2CCN(C(=O)COc3ccccc3)C[C@H]2COc2ccc(-c3cccnc3)cc2N1 1772594605 OYUSNNYJWXCPMG-NRFANRHFSA-N 458.518 2.671 0 40 JFAB CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1ccc(Cl)cc1OC[C@H](C)N)C(=O)O 2037879738 NDCJWNCBQGIKCJ-IPQUUHLSSA-N 455.983 2.826 0 40 JFAB COc1cccc(NC(=O)N[C@@H]2C[C@H](C(=O)N3CCCC3)[C@@H](O)[C@H]2c2cnc(C(C)C)[nH]2)c1 2332241780 GVFMAEPCLYSDBL-UYWIDEMCSA-N 455.559 2.819 0 40 JFAB COc1ccc(NC(=O)COC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1Cl 3284011 LBEQTJUGJAUKHS-UHFFFAOYSA-N 472.972 2.993 0 40 JFAB CCCCN(C(=O)CSc1nnc(-c2ccco2)o1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 3411819 MLOREGLWVCKWSR-UHFFFAOYSA-N 496.549 2.736 0 40 JFAB O=C(OCCCn1c(=O)[nH]c2ccccc21)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 3568026 KJPWFZLVFMQOOI-UHFFFAOYSA-N 462.483 2.954 0 40 JFAB Cc1ccc(S(=O)(=O)CCC(=O)O[C@@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)cc1 8626328 XTQULBPAWKPOPN-SFHVURJKSA-N 460.552 2.566 0 40 JFAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)c3cc(C)n(C[C@H]4CCCO4)c3C)C2=O)cc1OC 8753756 CTXSYIDCQRFNAQ-IQGLISFBSA-N 469.538 2.951 0 40 JFAB COCCNC(=O)[C@@H](c1ccc(O)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1ccccn1 8995066 MTEABHHEGQGUMR-XMMPIXPASA-N 480.521 2.632 0 40 JFAB CCOC(=O)C1=C(COC(=O)[C@H]2CC(=O)N(C3CCCC3)C2)NC(=O)N[C@H]1c1ccc(Cl)cc1 9218992 WCAWSVZHTAOFMJ-BTYIYWSLSA-N 489.956 2.845 0 40 JFAB CN(CC(=O)Nc1cccc(F)c1)C(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCCC1 9222547 PZBFCXKGQXWFAB-UHFFFAOYSA-N 476.574 2.777 0 40 JFAB CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)c1nc(-c2cccnc2)nc2sc3c(c12)CCCC3 9442658 WBHJEIZWAXEDJP-INIZCTEOSA-N 485.635 2.762 0 40 JFAB CN(Cc1cnn(Cc2ccccc2)c1)C(=O)c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1 9450210 KZUFIYGXHBTKBC-QFIPXVFZSA-N 468.579 2.661 0 40 JFAB CN(CC(=O)N1c2ccccc2OC[C@@H]1c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9459950 DNVJEMKRNVYCGO-JOCHJYFZSA-N 497.555 2.770 0 40 JFAB O=C(NCCCC(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1)c1ccc(Cl)cc1 9639959 AZUHLYHVPKDIBX-UHFFFAOYSA-N 467.950 2.522 0 40 JFAB C[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)N(c1ccc(F)cc1)S(C)(=O)=O 9668825 AZPXPMFFJIMSRE-CYBMUJFWSA-N 498.583 2.876 0 40 JFAB Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCCO4)C2=O)c(C)n1C[C@H]1CCCO1 9954772 JGQBTPPJLYGZGS-CJAUYULYSA-N 467.522 2.705 0 40 JFAB COc1ccc(-c2noc(CCC(=O)Nc3ccc(N4CCOCC4)cc3N3CCOCC3)n2)cc1 10132565 QRZVPMXNDPBZAA-UHFFFAOYSA-N 493.564 2.990 0 40 JFAB Cc1ccc(Cn2c3c(=O)[nH]c(=O)n(C)c3n3c(-c4ccc(Br)cc4)nnc23)cc1 10965209 DNIBJZBDPYGBCO-UHFFFAOYSA-N 465.311 2.857 0 40 JFAB CC(=O)c1cc2c(cc1NC(=O)CN1CCN(S(=O)(=O)c3ccc4ccccc4c3)CC1)OCO2 12800467 SIKBPUULWBJHPS-UHFFFAOYSA-N 495.557 2.716 0 40 JFAB CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)cc1 13019704 RDNSBYLUEMAAAI-HZPDHXFCSA-N 495.548 2.864 0 40 JFAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1 13117245 SEKCLSFADLNISW-UHFFFAOYSA-N 476.580 2.871 0 40 JFAB O=C(CN1CCN(C(=O)C2CCN(C(=O)Nc3ccccc3)CC2)CC1)Nc1cccc(F)c1 13117301 OVUCOORTDRZHEX-UHFFFAOYSA-N 467.545 2.853 0 40 JFAB O=C(CN(C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1)NCc1ccco1 13503237 ADJJYHSWTYHBCE-UHFFFAOYSA-N 461.927 2.561 0 40 JFAB C[C@H](OC[C@H](O)CN1CCN(S(=O)(=O)c2cccc(F)c2)CC1)c1ccc(Cl)cc1 14200869 ZDYHUAWDWKAAFB-OXJNMPFZSA-N 456.967 2.924 0 40 JFAB Cc1ccc(S(=O)(=O)NCCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cc1C 14360876 XRNFBIOGYOVTCQ-UHFFFAOYSA-N 479.624 2.785 0 40 JFAB CCn1c(SCC(=O)NCc2ccc3oc(=O)n(C)c3c2)nnc1-c1ccc(OC)cc1 15083248 CTAAKYHICYUWJG-UHFFFAOYSA-N 453.524 2.827 0 40 JFAB O=C(c1cccc(Cl)c1)N1CCN(S(=O)(=O)c2cc3c4c(c2)CCC(=O)N4CCC3)CC1 15779826 CFDZVHLBNVMNRV-UHFFFAOYSA-N 473.982 2.712 0 40 JFAB O=C(NCc1ccccc1CS(=O)(=O)N1CCOCC1)c1ccc(Cl)c(N2CCCC2=O)c1 17591783 WBGAYWSNLJWPAV-UHFFFAOYSA-N 491.997 2.559 0 40 JFAB CCCOc1ccc(N(CC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)cc1 22427744 UTXFAFJGMZNTFJ-INIZCTEOSA-N 468.597 2.522 0 40 JFAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1 23220333 IEDNTRBXQIVMBV-AWEZNQCLSA-N 460.519 2.965 0 40 JFAB O=C1COc2ccc(C(=O)CSc3nnc(-c4ccc(F)cc4)n3CCN3CCOCC3)cc2N1 23968363 YAVNICNKZWIGEV-UHFFFAOYSA-N 497.552 2.722 0 40 JFAB O=C(CCCN1C(=O)NC2(CCCC2)C1=O)Nc1cc2c(cc1Br)OCCO2 24946487 QNLHMDAKHJOIHU-UHFFFAOYSA-N 452.305 2.804 0 40 JFAB COc1ccc(CC(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3ccc(OC)cc3)n2C)cc1 33760749 LPOJLEILNQEVMY-HNNXBMFYSA-N 469.567 2.983 0 40 JFAB Cc1cc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)ccc1Br 35681030 SUQSRWFPJYQFOC-UHFFFAOYSA-N 482.400 2.711 0 40 JFAB C[C@@H](C(=O)Nc1ccc(Br)cc1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 36383767 ZJZAKICBLFXPBH-INIZCTEOSA-N 466.401 2.924 0 40 JFAB C[C@H](c1nnc(-c2ccccc2)o1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 36440966 NOYIXOKIQOKWJW-QGZVFWFLSA-N 470.551 2.965 0 40 JFAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)cc1C 39986271 NLTYXALRSFRIQI-UHFFFAOYSA-N 494.566 2.847 0 40 JFAB CCN1C[C@H](CN(C)C(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)Oc2ccccc21 39996391 VOTFKLJQLLSKTD-HNNXBMFYSA-N 451.976 2.950 0 40 JFAB COc1cc(N2C[C@@H](C(=O)NC[C@H](c3cccc(F)c3)N(C)C)CC2=O)cc(OC)c1OC 43729331 ABBIVUJFWKDWPV-QFBILLFUSA-N 459.518 2.624 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3ccccc3)CC2)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1 57414541 JRFRGWWFIOXKDA-XMMPIXPASA-N 480.565 2.697 0 40 JFAB CCOc1ccccc1[C@@H]1NC(=O)NC(CN2CCN(c3cccc(OC)c3)CC2)=C1C(=O)OC 57415750 BRVPFHPGPXKTMM-DEOSSOPVSA-N 480.565 2.697 0 40 JFAB CCOc1ccc(NC(=O)Cn2c(=O)ncc3cc(S(=O)(=O)N4CCCC[C@@H]4C)ccc32)cc1 71772496 UWKMFZDGSAUDFE-KRWDZBQOSA-N 484.578 2.997 0 40 JFAB CCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N(C)C)cc1)n2CC 100821026 LMLRPEQWAMSSKR-DQRAZIAOSA-N 461.565 2.891 0 40 JFAB COc1cc(OC)c(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]32)cc1Cl 101387481 YETHGPXLEZDVKA-ZWKOTPCHSA-N 478.292 2.943 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O 222392017 POLHGJMFVGSLTP-LJQANCHMSA-N 475.611 2.713 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 223390618 NOVOBQJIOHWIGX-NRFANRHFSA-N 496.029 2.976 0 40 JFAB CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 223542803 ZMGABYSTIOWDRK-NRFANRHFSA-N 488.654 2.676 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 224578943 RZCDBLQHLUMCCF-NRFANRHFSA-N 497.564 2.683 0 40 JFAB CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O 224609005 IKQUHSYAHUSCSA-NRFANRHFSA-N 489.638 2.756 0 40 JFAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 225004115 VHBMHJWXNHDJNO-OALUTQOASA-N 485.606 2.943 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NS(=O)(=O)c1ccc(OC)c(C)c1C 225653048 KAJSEWIJVIWYTA-UHFFFAOYSA-N 454.570 2.906 0 40 JFAB Cc1nc2cc(NC(=O)CN3CC[C@@]4(CCCN4CCc4ccccc4)[C@@H](O)C3)ccc2n1C 257220470 DKYMLIPLLPYNNY-BDYUSTAISA-N 461.610 2.964 0 40 JFAB NC(=O)c1ccc2c(ccn2[C@@H]2CN(C(=O)c3ccc4[nH]c(C(F)(F)F)nc4c3)C[C@H]2O)c1 257293729 QQXLLWQKOHAVBB-QZTJIDSGSA-N 457.412 2.693 0 40 JFAB O=C(NCCCN1CCOCC1)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1 408579127 MWTHZXJIEJPNEA-SFHVURJKSA-N 484.984 2.784 0 40 JFAB CC[C@H](C)[C@H](NC(=O)C[C@@H](c1cc2c(cc1O)OCO2)c1coc2ccccc2c1=O)C(N)=O 524731092 KCDBHFWSXUHIPJ-HMFCALDFSA-N 466.490 2.766 0 40 JFAB biogenic CN1CCOc2ccccc2CCCCCC2(CCN(C(=O)C[C@H]3COCCN3)CC2)C1=O 643560795 ISAYJZOLSKHXMJ-QFIPXVFZSA-N 457.615 2.628 0 40 JFAB COC(=O)C(=O)[C@@]1(C2=Nc3nnc(NC(=O)Nc4ccc(Cl)cc4)n3C2=O)CCCCCC1=O 1592549 UFEXCFURTZFYPW-NRFANRHFSA-N 486.872 2.564 0 40 JFAB O=C(CSc1nnc(-c2ccccc2F)n1-c1ccccc1)NCCN1C(=O)CSC1=O 2634054 SCQKALFUAJUDOQ-UHFFFAOYSA-N 471.539 2.977 0 40 JFAB CSCC[C@H](C(=O)O[C@H](C)C(=O)Nc1ccc(NC(C)=O)cc1)N1C(=O)c2ccccc2C1=O 3257716 WJGKGZXIZFNMEM-JLTOFOAXSA-N 483.546 2.933 0 40 JFAB O=C(N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccc(Cl)cc1)c1ccccc1Cl 3623085 OMDIVTUHILIHLN-LJQANCHMSA-N 499.232 2.972 0 40 JFAB CCCCn1c(SCCN2C(=O)c3ccccc3C2=O)nc2cc(S(N)(=O)=O)ccc21 5984365 CRRGCBHSLSQIIZ-UHFFFAOYSA-N 458.565 2.872 0 40 JFAB CSCC[C@H](NC(=O)CN(C)S(=O)(=O)c1ccc(NC(C)=O)cc1)c1nc2ccccc2[nH]1 8575734 DKFGKXWOYZYEQQ-FQEVSTJZSA-N 489.623 2.752 0 40 JFAB CC1(C)CCc2c(cc(OCC(=O)N3CCNC(=O)C3)c3c(-c4ccccc4)cc(=O)oc23)O1 8765158 JSENUOHWCOKAQB-UHFFFAOYSA-N 462.502 2.901 0 40 JFAB biogenic CCn1cnc2c1c(=O)n(CC(=O)N[C@@H]1CC[C@H]3CCCC[C@@H]3C1)c(=O)n2Cc1ccccc1 9156575 ZCWIQUKNBYBGJV-NJDAHSKKSA-N 463.582 2.903 0 40 JFAB CCOc1cc2c(cc1CNC(=O)CSc1ccc(S(=O)(=O)N3CCCC3)cn1)O[C@H](C)C2 9416574 LJBWRLCYAGRVFA-MRXNPFEDSA-N 491.635 2.997 0 40 JFAB C[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)NC[C@H]2CCCO2)c1)c1ccc(-n2cncn2)cc1 9460354 GNEFXEREIDNNHC-HNAYVOBHSA-N 489.985 2.869 0 40 JFAB CCN(c1ccc(NC(=O)COC(=O)[C@H](C)NC2=NS(=O)(=O)c3ccccc32)cc1)C(C)C 9463971 FCKWKCSKJHGKTJ-INIZCTEOSA-N 472.567 2.530 0 40 JFAB COC(=O)c1cc(Br)ccc1NC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 9477935 UCDVVOINHIOVSP-GFCCVEGCSA-N 475.295 2.999 0 40 JFAB COc1ccc(CNC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccccc3F)n2C)cc1 9505041 LEKRHLBMRZORER-CQSZACIVSA-N 457.531 2.862 0 40 JFAB CC(=O)NCc1ccc(-c2csc(NC(=O)CCN3C(=O)NC4(CCCC4)C3=O)n2)s1 9591494 FXGWMRNXYCMODE-UHFFFAOYSA-N 461.569 2.701 0 40 JFAB O=C(COc1ccccc1F)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1 9661938 UBHCJDQXIJNFGV-UHFFFAOYSA-N 477.558 2.854 0 40 JFAB CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3C(=O)OC)CC2)cc1 9664671 OLQWCGFIQKNPQQ-UHFFFAOYSA-N 474.535 2.689 0 40 JFAB CSc1cccc(N2C[C@@H](C(=O)N3CCN(S(=O)(=O)c4ccccc4Cl)CC3)CC2=O)c1 9671838 UBWFVZCOEDFMNB-INIZCTEOSA-N 494.038 2.948 0 40 JFAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 9782698 WRAOYSZUNIYTHX-VWLOTQADSA-N 479.602 2.972 0 40 JFAB COc1ccc(NC(C)=O)cc1NC(=O)c1cn(C)c2c(=O)n(-c3ccc(Cl)cc3)c(=O)[nH]c12 9820225 NWOJEUBBGSRMBR-UHFFFAOYSA-N 481.896 2.890 0 40 JFAB CCOc1ccc(-n2nnc3c(N4CCN(C(=O)c5c(F)cccc5F)CC4)ncnc32)cc1 9851382 QNMVPPBRFDVRHE-UHFFFAOYSA-N 465.464 2.850 0 40 JFAB C[C@@H](OC(=O)c1ccc(N2CCCC2=O)cc1)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F 9884326 KWLSCYJTBZJPSI-GFCCVEGCSA-N 463.412 2.531 0 40 JFAB Cc1ccc(C(C)C)c(OC[C@@H](O)Cn2c(N3CCC(C)CC3)nc3c2c(=O)[nH]c(=O)n3C)c1 10385537 LHOVGGBXMMMLHY-SFHVURJKSA-N 469.586 2.531 0 40 JFAB O=C(CSc1nnc(N2CCOCC2)n1C1CC1)Nc1ccccc1I 11367469 OSNZSROFCSSRME-UHFFFAOYSA-N 485.351 2.785 0 40 JFAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)Nc1ccc2c(c1)OC(F)(F)O2 11442355 HTBHSGMTGSZQCI-UHFFFAOYSA-N 482.461 2.978 0 40 JFAB COc1ccc(CCNC(=O)CSc2ncnc3c2nnn3-c2ccc(C)cc2)cc1OC 11758596 DYTDSWMIENRJPU-UHFFFAOYSA-N 464.551 2.987 0 40 JFAB COc1cc(C)c(CN2CCN(C(=O)CN3CCN(c4ccccc4F)CC3)CC2)cc1OC 12590631 XOQVCQIUWKGXQG-UHFFFAOYSA-N 470.589 2.618 0 40 JFAB CC(C)C(=O)NCCNC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 12766170 OIXJFCFDCBMFOO-UHFFFAOYSA-N 483.940 2.648 0 40 JFAB CC(=O)c1cc2c(cc1NC(=O)CN1C(=O)N[C@@](C)(c3cccc(Br)c3)C1=O)OCO2 12772768 GGDHKQKVQWNJRL-NRFANRHFSA-N 488.294 2.786 0 40 JFAB O=C(c1cccc(OC(F)F)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 12776294 XREFGFNBDFROMU-UHFFFAOYSA-N 468.478 2.596 0 40 JFAB COc1ccc(NC(=O)/C=C/c2ccccc2OC(F)F)cc1S(=O)(=O)N1CCOCC1 12789489 GUQJHDSTADSSEM-RMKNXTFCSA-N 468.478 2.969 0 40 JFAB C[C@@H](OC(=O)C1CCN(S(C)(=O)=O)CC1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 12945860 UCYJTTPCCAESJM-SNVBAGLBSA-N 456.870 2.901 0 40 JFAB CN(CC(=O)Nc1ccccc1Cl)C(=O)CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O 14184248 NXDJULQCATVBGX-HSZRJFAPSA-N 454.914 2.521 0 40 JFAB CN(C)[C@@H](CNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)Cc1ccccc1 14244079 YFXZADRDCFRLHG-XMMPIXPASA-N 469.651 2.865 0 40 JFAB COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)/C=C/c1ccc(OC)c(S(=O)(=O)NC(C)C)c1 14886003 ZISAXIKJFYDKSA-XMZCSZCVSA-N 499.589 2.777 0 40 JFAB CN(CC(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1)S(=O)(=O)c1ccc(Cl)cc1 15638456 HXDULDSRNBNUEM-MRXNPFEDSA-N 465.959 2.508 0 40 JFAB O=C(CCNC(=O)c1ccc(Br)cc1)N[C@@H](CN1CCOCC1)c1ccccc1 16830791 HEXFVSNHJULVDN-FQEVSTJZSA-N 460.372 2.759 0 40 JFAB COc1ccc(Br)c(C(=O)N2C[C@H](C(=O)N3CCOCC3)Oc3ccccc32)c1 16964536 HFVGLLISFBYMPL-LJQANCHMSA-N 461.312 2.724 0 40 JFAB CCN1CCN(c2nc3ncn(CC(=O)Nc4ccc(Br)c(C)c4)c(=O)c3s2)CC1 21886458 VSXYKKGOTKNWKQ-UHFFFAOYSA-N 491.415 2.705 0 40 JFAB O=C(Nc1ccc(N2CCOCC2)nc1)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1 22189081 PKPBPLOJOVCWBP-UHFFFAOYSA-N 463.519 2.732 0 40 JFAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccc(Cl)cc3)CC2)N[C@@H]1c1ccc(OC)cc1 22707122 OQNDVMAPWQDFQC-LEWJYISDSA-N 470.957 2.877 0 40 JFAB COc1ccc(NC(=O)C(=O)NC[C@@H](c2cccc3ccccc23)N2CCOCC2)cc1OC 23107694 JXLCHGBEZAWONG-QFIPXVFZSA-N 463.534 2.985 0 40 JFAB CC(C)c1ccc(CN2CCN(Cn3nc(C[C@H]4CCS(=O)(=O)C4)n(C)c3=S)CC2)cc1 23254237 NDYPXSFPAPTTGW-HXUWFJFHSA-N 477.700 2.827 0 40 JFAB CCOc1cc2c(cc1CNC(=O)[C@@H]1CC(=O)N(c3ccc4c(c3)OCCO4)C1)O[C@@H](C)C2 24318203 KSZYINDOIJKZIM-MAUKXSAKSA-N 452.507 2.849 0 40 JFAB O=C(NC[C@@H]1COc2ccccc2O1)N1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1 31040382 JDMCGNAVBNMSTC-MRXNPFEDSA-N 495.605 2.531 0 40 JFAB COc1c2c(c(NC(=O)c3nn(-c4cccc(Cl)c4)ccc3=O)c3c1OCO3)CCN(C)C2 32123807 KEXRLEJQUAAWSS-UHFFFAOYSA-N 468.897 2.863 0 40 JFAB biogenic COc1ccccc1OCCNC(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCCC3)=NC2=O)cc1 32735830 HRVVVWAQELUNTA-OAQYLSRUSA-N 496.589 2.926 0 40 JFAB CS(=O)(=O)N1CCCc2cc(C(=O)NC3CCN(C(=O)NC4CCCCC4)CC3)ccc21 32913550 VMJMYHBVJWDJEL-UHFFFAOYSA-N 462.616 2.635 0 40 JFAB O=C(CCC(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1)c1ccc(Br)cc1 32983304 FYOQLFKSQIBJEL-OAQYLSRUSA-N 487.350 2.923 0 40 JFAB CCOC(=O)[C@H](c1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 35349138 WFPZKQRFPFAQAU-NRFANRHFSA-N 480.970 2.722 0 40 JFAB CC(C)n1c(SCC(=O)N2CCN(CC(=O)NC(C)(C)C)CC2)nc2cc(Cl)ccc2c1=O 36408795 YSSYWIKJAAPDRA-UHFFFAOYSA-N 494.061 2.782 0 40 JFAB CN(Cc1ccc(OC(F)F)cc1)C(=O)COC(=O)C1CCN(C(=O)c2ccco2)CC1 39983735 RTKOQUGHDQWOTQ-UHFFFAOYSA-N 450.438 2.935 0 40 JFAB Cc1ccc(C(=O)[C@H](C)OC(=O)CNS(=O)(=O)c2ccc(N3CCCC3=O)cc2)cc1C 39996351 WFUDYIFTCMFCTA-KRWDZBQOSA-N 458.536 2.523 0 40 JFAB COc1ccc(Cl)cc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2Cl)C1 139009528 WKTIWFNYQIAQHB-LBPRGKRZSA-N 480.304 2.677 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 223567822 BVDRRPTVXMGTEU-HXUWFJFHSA-N 459.612 2.931 0 40 JFAB Cc1cc(C)cc(N([C@@H](C)C(=O)NCc2ccc(CN3CCOCC3)cc2)S(C)(=O)=O)c1 224556085 BVRHVTYDAOQQJJ-FQEVSTJZSA-N 459.612 2.607 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 224763232 ZRXJTMMSWHXLBA-KRWDZBQOSA-N 481.565 2.983 0 40 JFAB CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 225049963 PJZJCVOTDCNTQW-HXUWFJFHSA-N 459.612 2.747 0 40 JFAB CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 225066765 KPAIIBZGAGISNA-SFHVURJKSA-N 480.030 2.947 0 40 JFAB CC1(C)[C@@H]2C[C@@H]1CC=C2COC[C@@H](O)CNCCNC[C@H](O)COCC1=CC[C@H]2C[C@H]1C2(C)C 245228306 OVDYHCLWWAYGJZ-MGEKTERKSA-N 476.702 2.905 0 40 JFAB CN1CCN(C(=O)CC2(COc3ccc(Cl)cc3)CCN(C(=O)CN3CCCC3)CC2)CC1 257216477 CUQSVEDGPXDDSS-UHFFFAOYSA-N 477.049 2.588 0 40 JFAB CC(=O)N[C@@]12CN(C(C)=O)CC[C@@H]1[C@@H](c1ccccc1)N(CC(=O)Nc1cc(F)ccc1C)C2 257262142 LKGQPYXCMQLOGL-DNRSQYFGSA-N 466.557 2.873 0 40 JFAB CNC(=O)[C@H](C)Oc1ccc(S(=O)(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1 408603571 KYSYUQMHWMECNS-INIZCTEOSA-N 451.976 2.673 0 40 JFAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H](C)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 408672734 ZRULNNGWDTXJAD-XHXDDVKMSA-N 470.522 2.545 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(=O)OC)cc3)c(=O)n2[C@@H]1c1ccc(C)cc1 408827069 UNQNHNXYKFSJGM-VOSMRYOYSA-N 476.554 2.893 0 40 JFAB O=C(O)COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)cc1 409215383 ZZYACJWIGBYBPN-DEDYPNTBSA-N 497.529 2.662 0 40 JFAB O=C1N[C@@H](CC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@H]45)[C@@H]32)C(=O)N1CCc1ccccc1 524730897 BHORTAWNBDQEHD-IIDPJMFPSA-N 476.621 2.961 0 40 JFAB biogenic Cc1ccc2nccc(N3CCC[C@](O)(CN(C)C(=O)c4nc5nc(C)cc(C(F)F)n5n4)C3)c2n1 2037880200 PJFADRSBLGHGIQ-DEOSSOPVSA-N 496.522 2.725 0 40 JFAB Cc1c(NS(=O)(=O)c2cccc(C(=O)NCc3ccco3)c2)c(=O)n(-c2ccccc2)n1C 3217230 OUADIIPWXRLVPS-UHFFFAOYSA-N 466.519 2.808 0 40 JFAB CC(C)(C)NC(=O)[C@@H](c1ccncc1)N(C(=O)CNC(=O)c1ccco1)c1ccc2c(c1)OCO2 4092244 YJDBMFFLQVBFGK-JOCHJYFZSA-N 478.505 2.822 0 40 JFAB CC1(C)O[C@@]2(C[C@H]1[C@]1(C)C=CC(=O)O1)C[C@]1(O)[C@H](CC[C@]34C[C@@]31C(=O)O[C@@H]4c1ccoc1)O2 5493367 CJJZZJATCPPMMW-UYCVTYTOSA-N 456.491 2.951 0 40 JFAB O=C(CSc1nc2ccc(Cl)cc2[nH]1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 6101350 AALRTXIUGLBADY-UHFFFAOYSA-N 466.972 2.968 0 40 JFAB COc1ccccc1N1CCN2c3ccc(C(F)(F)F)cc3C[C@@]3(C(=O)NC(=O)N(C)C3=O)[C@H]2C1 8695483 GOTGIVQKUAMOKM-XXBNENTESA-N 488.466 2.660 0 40 JFAB NC(=O)c1c(NC(=O)CSc2ccc(S(=O)(=O)N3CCCCC3)cn2)sc2c1CCC2 8707768 RPTORFATOLXHCT-UHFFFAOYSA-N 480.637 2.636 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)C[C@@H](NC(=O)c2ccccc2)c2ccccc2)CC1 8774357 HVENNSLZQCYLIH-JOCHJYFZSA-N 496.589 2.686 0 40 JFAB C[C@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)CC(=O)N3)cc1 9220066 DKNDCISYJSFJLH-GJZGRUSLSA-N 463.581 2.934 0 40 JFAB COc1ccc(CCn2c(C)cn3c4c(=O)n(CCC(C)C)c(=O)n(C)c4nc23)cc1OC 9243384 NNXZNTLCMGJENE-UHFFFAOYSA-N 453.543 2.764 0 40 JFAB CCC(=O)NC1=NN(C(=O)CC)[C@@]2(S1)C(=O)N(C[C@@H]1COc3ccccc3O1)c1ccccc12 9420825 QCRZEYOKGPPRRQ-MYYSRTQBSA-N 480.546 2.809 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3c(-c4ccccc4)noc3C)CC2)c(C)c1 9487027 XTNPEEFLCOGFKT-UHFFFAOYSA-N 497.573 2.957 0 40 JFAB COCCNC(=O)NC(=O)CSc1nc2cc(Cl)ccc2c(=O)n1-c1ccc(C)cc1 9666292 CUVZJHWWXYWIQL-UHFFFAOYSA-N 460.943 2.912 0 40 JFAB C[C@@H](Nc1ccc(Br)cc1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 9723476 UGDJNEBDJTZLTK-CQSZACIVSA-N 468.373 2.909 0 40 JFAB C[C@H](Sc1nnc(NCc2ccco2)s1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 9778701 MSMROHCBVWQKSJ-HNNXBMFYSA-N 493.636 2.757 0 40 JFAB NS(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)c3cc(F)ccc3Br)CC2)cc1 9986538 RHJSVQMDLDBFND-UHFFFAOYSA-N 484.347 2.727 0 40 JFAB COC(=O)C1=C(CS(=O)(=O)c2ccc(OC)cc2)NC(=O)N[C@@H]1c1ccc(Cl)cc1 10273619 YXZKVDCMROAMDT-GOSISDBHSA-N 450.900 2.604 0 40 JFAB O=S(=O)(Nc1ccc(-n2cncn2)nc1)c1cc(Br)ccc1Br 12521169 ZGTPGLCWIUYNNI-UHFFFAOYSA-N 459.123 2.988 0 40 JFAB C[C@]1(CSc2ccccc2C(=O)NCc2ccc(C(=O)N3CCCCC3)cc2)NC(=O)NC1=O 12914362 OWLLEZAAFKRQEY-RUZDIDTESA-N 480.590 2.933 0 40 JFAB CC[C@@H](C)[C@H](NC(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)C(=O)NCc1ccco1 13687647 WQHQFQLIRYRZGW-VGSWGCGISA-N 465.554 2.959 0 40 JFAB O=C1Nc2ccccc2S[C@H]1CC(=O)N1CCN(Cc2nc(-c3cccs3)no2)CC1 14481297 BQSGWTRQUSUZSP-KRWDZBQOSA-N 455.565 2.945 0 40 JFAB O=C(COC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1)NCCN1C(=O)CSC1=O 16044805 WDUIFEWGBJOWMG-UHFFFAOYSA-N 464.503 2.508 0 40 JFAB NS(=O)(=O)c1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)c1 16045133 CBKVNUYGQFLLED-UHFFFAOYSA-N 466.544 2.764 0 40 JFAB O=C(NCCCCCCNC(=O)NCc1ccc(C(=O)O)cc1)NCc1ccc(C(=O)O)cc1 16401516 PEYFIQIWQYORRB-UHFFFAOYSA-N 470.526 2.942 0 40 JFAB CCOC(=O)[C@H]1C(=O)N(CCOC)c2nc3ccccc3n2[C@H]1c1ccc(OC)c(OC)c1OC 20802456 KQFAEYZCVZTHMX-UXHICEINSA-N 483.521 2.824 0 40 JFAB O=S(=O)(NCCNS(=O)(=O)c1ccccc1C(F)(F)F)c1ccccc1C(F)(F)F 22275382 FEILEPIVYBBNGB-UHFFFAOYSA-N 476.420 2.981 0 40 JFAB CCN(CC)S(=O)(=O)N1CCN(C(=O)c2sc3nc(C(C)(C)C)nc(C)c3c2C)CC1 22508888 LQQYUQHWXNSEHY-UHFFFAOYSA-N 467.661 2.950 0 40 JFAB O=C(CN1CCN(Cc2nc3ccccc3s2)CC1)N(C1CCCCC1)[C@H]1CCS(=O)(=O)C1 22809220 CLPLQMYAWHYPQC-FQEVSTJZSA-N 490.695 2.762 0 40 JFAB O=C(CCNS(=O)(=O)c1ccccc1Cl)N1CCN(Cc2nc3ccccc3s2)CC1 23935462 NSGRISFHZLAMDQ-UHFFFAOYSA-N 479.027 2.963 0 40 JFAB O=C(CN1CCN(CC(=O)N2N=C(c3cc4ccccc4o3)C[C@@H]2c2ccco2)CC1)NC1CC1 24924173 ABYTXVIZTVKZTM-OAQYLSRUSA-N 475.549 2.600 0 40 JFAB COCCn1cnc2c1c(=O)n(C[C@H](O)COc1ccc(C(C)(C)C)cc1C)c(=O)n2CC(C)C 25052137 OKFLQYVZKUFESJ-FQEVSTJZSA-N 486.613 2.708 0 40 JFAB COc1ccc(CNC(=O)CN2C(=O)N[C@H](c3ccc(SC)cc3)C3=C2COC3=O)cc1OC 71326891 UQSNROAMGWUJPA-JOCHJYFZSA-N 483.546 2.619 0 40 JFAB C[C@H]1CCCCN1S(=O)(=O)c1ccc2c(cnc(=O)n2CC(=O)NCCC2=CCCCC2)c1 71772593 UMKALXXPPZNNJF-SFHVURJKSA-N 472.611 2.966 0 40 JFAB COc1ccccc1N1CCN(C(=O)C2CCC(Cn3nnc4ccccc4c3=O)CC2)CC1 95475401 JYCKDMRDFSHCHT-UHFFFAOYSA-N 461.566 2.955 0 40 JFAB COc1ccc(-c2noc(CN3N=N[C@H]4C(=O)N(c5ccc(C)c(F)c5)C(=O)[C@H]43)n2)c(OC)c1 101262472 JQWJIKAROOMPPW-MOPGFXCFSA-N 466.429 2.695 0 40 JFAB CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 223486501 RNSZAGYNDNEJJI-SFHVURJKSA-N 493.601 2.934 0 40 JFAB C[C@@H]1CCCN(c2cc(N3CCCC[C@H]3C)nc(NC(=S)NCCN3CCOCC3)n2)C1 260735250 GEZAQEZKWRLIJU-RTBURBONSA-N 461.680 2.710 0 40 JFAB Cc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC(=O)N1CCN(Cc2ccccc2)CC1 408595863 VNJHZTFEOLQMHJ-UHFFFAOYSA-N 471.623 2.893 0 40 JFAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)CCCN(c2ccc(C)cc2)S(C)(=O)=O)c1 408694159 CZKVWLNPIFCCLT-UHFFFAOYSA-N 462.524 2.753 0 40 JFAB COc1cc2c(cc1OC)CN(C(=O)[C@H](CC(C)C)N1Cc3ccccc3C1=O)[C@H](C(N)=O)C2 604403881 BKXBAAKJINFRIK-SFTDATJTSA-N 465.550 2.513 0 40 JFAB biogenic CCOC(=O)C1CCN([C@H](c2cc3ccc(C)c(C)c3[nH]c2=O)c2nnnn2C[C@@H]2CCCO2)CC1 909224 APPWBISHLAOUHF-NZQKXSOJSA-N 494.596 2.675 0 40 JFAB NS(=O)(=O)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2)cc1 2634442 MWGWVBXFMONEFP-UHFFFAOYSA-N 473.511 2.961 0 40 JFAB COc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccccc3)cc2)nc(OC)n1 8722826 ABDKYTHERLIVGY-AWEZNQCLSA-N 458.496 2.701 0 40 JFAB Cc1nn(-c2ccccc2)c(Cl)c1CN1C(=O)N[C@@](C)(c2cccc(-n3cnnn3)c2)C1=O 8755700 DDEZWGYSESEGQJ-QFIPXVFZSA-N 462.901 2.777 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)CCCn3c(=O)oc4ccccc43)CC2)cc1 8965985 NSKSRHSSCJXPJW-UHFFFAOYSA-N 457.552 2.606 0 40 JFAB Cc1ccc2c(COC(=O)CCc3nc4cc(S(=O)(=O)N(C)C)ccc4n3C)cc(=O)oc2c1 9093253 ARNZMXLWJJCNFZ-UHFFFAOYSA-N 483.546 2.914 0 40 JFAB C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)C2=O 9113997 CCNCSJYCLVQERV-SZNDQCEHSA-N 468.476 2.981 0 40 JFAB CC[C@]1(c2ccc(OC)cc2)NC(=O)N(CC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)C1=O 9219326 HCWYULZHZBZJDR-RXFWQSSRSA-N 479.533 2.987 0 40 JFAB O=C(COC(=O)c1ccc(C(=O)OCC(=O)NCc2ccc(F)cc2)cc1)NCc1ccc(F)cc1 9443951 YODQLILPYQCRBC-UHFFFAOYSA-N 496.466 2.911 0 40 JFAB CCOc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3ccc(F)cc3)[nH]c2=O)cc1 9518169 CVYCTFDHFAZAKC-UHFFFAOYSA-N 457.487 2.873 0 40 JFAB O=C(NC[C@H]1COc2ccccc2O1)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 9604337 VKEMBMLLOGAOKI-SFHVURJKSA-N 482.514 2.828 0 40 JFAB COc1ccc([C@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)COC(=O)c2c[nH]c(=O)[nH]c2=O)cc1 9612496 BPMCFUJTODLBGH-HSZRJFAPSA-N 498.495 2.760 0 40 JFAB COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)[C@]12CCC(=O)N1c1ccccc1S2 9633969 GEFYLYKHXZUODB-HXUWFJFHSA-N 462.505 2.576 0 40 JFAB COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1NC(=O)COC(C)=O 9714387 SMQUQRYCEUTZML-UHFFFAOYSA-N 457.302 2.760 0 40 JFAB O=C(CN(Cc1ccco1)Cc1ccco1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 9737489 AETRHMONZQEARJ-UHFFFAOYSA-N 457.552 2.549 0 40 JFAB CCOc1ccc(-n2nnc3c(N4CCN(C(=O)c5ccc(OC)c(OC)c5)CC4)ncnc32)cc1 9851334 QJJLQFPNNCTLPJ-UHFFFAOYSA-N 489.536 2.589 0 40 JFAB O=C(CN1c2ccc(Br)cc2-c2ccccc2S1(=O)=O)NC[C@@H]1CCCO1 11121292 LAAPPMUSSCOKBY-AWEZNQCLSA-N 451.342 2.920 0 40 JFAB CC(=O)Nc1cc(NC(C)=O)cc(C(=O)O[C@@H](C)C(=O)N2c3ccccc3NC(=O)C2(C)C)c1 12858965 JDEOSQGNENOYLZ-ZDUSSCGKSA-N 466.494 2.913 0 40 JFAB CCCc1ccc(S(=O)(=O)N2CCN(CC(=O)N3c4ccccc4NC(=O)C3(C)C)CC2)cc1 13038620 GGZJHJHMMFWZMD-UHFFFAOYSA-N 484.622 2.709 0 40 JFAB COc1ccccc1C(=O)N/C(=C\c1ccc2c(c1)OCO2)C(=O)NCCCCCC(=O)O 13382111 HJRMPSHXVAYTDY-AQTBWJFISA-N 454.479 2.956 0 40 JFAB C[C@@H](C(=O)Nc1sc2c(c1C(=O)O)CC[C@@H](C)C2)N1CCN(S(=O)(=O)c2cccs2)CC1 14122822 VUZNEDKEXPIYJT-KGLIPLIRSA-N 497.664 2.966 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CC[C@@H]1Cc2ccccc2NC1=O 14169969 ZSFBQPPYITWIGY-GOSISDBHSA-N 487.578 2.636 0 40 JFAB CN(Cc1ccc(OCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1)S(C)(=O)=O 14400198 GJVQDEXZCSNDKE-UHFFFAOYSA-N 485.528 2.824 0 40 JFAB C[C@H](c1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)n1C)N1C(=O)COc2ccccc21 15019098 GPAJWMBQVUSYFQ-CQSZACIVSA-N 481.534 2.804 0 40 JFAB CN1CCN(c2ccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)cc2)CC1 15613274 ALXGRFJSUHYSMN-GOSISDBHSA-N 460.575 2.617 0 40 JFAB NC(=O)CCN(C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)c1ccc(F)cc1 16471108 YUPPXPQZHVAIOZ-UHFFFAOYSA-N 453.923 2.786 0 40 JFAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1C 16678298 IQHONJWJTIDWQR-UHFFFAOYSA-N 463.575 2.892 0 40 JFAB CCOc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2ccc(F)cc2)cc1 17315178 GTMXEQTZKLIKDR-UHFFFAOYSA-N 496.524 2.503 0 40 JFAB CCc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3c(C)nn(-c4ccccc4)c3C)CC2)cc1 20212469 ZPNVLKYDYFOOGC-UHFFFAOYSA-N 488.635 2.747 0 40 JFAB COc1ccc([C@@H]2c3c(oc4cc(OC)ccc4c3=O)C(=O)N2CCN2CCOCC2)cc1 20308525 GZKUFZQCGIVTGC-JOCHJYFZSA-N 450.491 2.688 0 40 JFAB COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O 20358289 VWQFHLSYXDDIMQ-UAKAABGRSA-N 465.893 2.558 0 40 JFAB CC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)O[C@@H](C)C(=O)Nc1c(C)n(C)n(-c4ccccc4)c1=O)(C3)C2 20975712 XVUABYHLXXNGDT-DGFBVQCHSA-N 494.592 2.830 0 40 JFAB Cc1nc(-c2ccccc2)c(C(=O)Nc2ccc(S(=O)(=O)N[C@@H]3CCS(=O)(=O)C3)cc2)s1 21599280 FOSQJLWJRBNVRH-QGZVFWFLSA-N 491.616 2.836 0 40 JFAB COc1cccc(NC(=O)[C@@H](C)OC(=O)C2CCN(S(=O)(=O)c3ccc(C(C)=O)cc3)CC2)c1 23079602 NNZPRQMOEFBZRH-QGZVFWFLSA-N 488.562 2.869 0 40 JFAB O=C(CSc1nnnn1-c1cccc(Cl)c1)N1CCN(CCOc2ccccc2)CC1 23881849 TUGANGSOVXYHHJ-UHFFFAOYSA-N 458.975 2.631 0 40 JFAB O=C(CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O)OCc1cc(=O)n2c(n1)sc1ccccc12 24750407 UFVLZAIRNQPIEP-RUZDIDTESA-N 488.525 2.736 0 40 JFAB COc1ccc(NC(=O)Cn2c(=O)nc(-c3ccco3)c3nc(N4CCOCC4)sc32)cc1OC 32615710 CFVFLMKQCMIKTH-UHFFFAOYSA-N 497.533 2.606 0 40 JFAB COc1ccc(Cl)cc1N1C[C@@H](C(=O)NCc2ccccc2CS(=O)(=O)NC(C)C)CC1=O 32845691 LTDXQKUTDGEVCV-SFHVURJKSA-N 494.013 2.846 0 40 JFAB CCCCCn1nc(C(=O)NCc2ccccc2S(=O)(=O)N(C)C)c2ccccc2c1=O 32883797 XJPKSIHDLPPFNO-UHFFFAOYSA-N 456.568 2.767 0 40 JFAB CC(=O)N1CCN(CCNC(=O)/C=C/c2cn(Cc3ccccc3)nc2-c2ccccc2)CC1 32926563 HOPIKTBQERZRID-OUKQBFOZSA-N 457.578 2.892 0 40 JFAB O=C(CSc1nnc2n(C[C@H]3CCCO3)c(=O)c3sccc3n12)N1CCc2ccccc2C1 35532571 RSEPZZZASWZMKS-QGZVFWFLSA-N 481.603 2.962 0 40 JFAB COc1ccc2c(c1)c([C@@H](C(=O)O)N1CCN(Cc3c(C)noc3C)CC1)cn2CCC(=O)O 36352601 OAOKDKZXTBLBNI-QHCPKHFHSA-N 470.526 2.673 0 40 JFAB CCN1CCN([C@@H](C(=O)O)c2c[nH]c3ccc(NC(=O)[C@H]4CC=CC[C@@H]4C(=O)O)cc23)CC1 36353730 FBKKLGNUIYPGHR-XGHQBKJUSA-N 454.527 2.537 0 40 JFAB Cc1cccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(S(=O)(=O)N4CCCCCC4)cc3)C2)n1 36358833 BJVKQKIMODOTPB-GOSISDBHSA-N 456.568 2.946 0 40 JFAB CCc1ccc2c(c1)n(CC(=O)NCc1ccccc1)c(=O)n2CC(=O)NCc1ccccc1 36692403 XBVAFHJCOVNGCT-UHFFFAOYSA-N 456.546 2.998 0 40 JFAB CN(C)S(=O)(=O)c1ccccc1CNC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1 40034417 LGFKCEVGOJRHGA-UHFFFAOYSA-N 473.576 2.668 0 40 JFAB O=C(Cc1cccc(-c2nn3c(CC(=O)N4CCCCC4)nnc3s2)c1)N1CCCCC1 41127006 MDGLSEYADRADBR-UHFFFAOYSA-N 452.584 2.963 0 40 JFAB Cc1c(NS(C)(=O)=O)cccc1C(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1 44885433 VVJBRJZXOCWHEI-UHFFFAOYSA-N 460.537 2.815 0 40 JFAB COc1ccc(Cn2nnnc2[C@H](c2cc3cc(C)cc(C)c3[nH]c2=O)N2CCC(O)CC2)cc1 57589797 GWYCWKVTHINLHC-DEOSSOPVSA-N 474.565 2.734 0 40 JFAB CCOC(=O)[C@H]1CCCCN1S(=O)(=O)N(C)CCCc1cc(-c2cccc(F)c2)n[nH]1 58065472 NQOUQGKCOZRSIQ-HXUWFJFHSA-N 452.552 2.743 0 40 JFAB CN(C[C@@H]1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)C(F)F)cc2)C1)C(=O)OC(C)(C)C 62566473 IFNWHYCZVCHXNA-AWEZNQCLSA-N 482.571 2.951 0 40 JFAB Cc1ccc2c(c1)N(C(=O)Cn1c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)c3sccc31)CCO2 67673603 HTDAKIHAPFVTQU-UHFFFAOYSA-N 491.525 2.736 0 40 JFAB CCn1c(SCC(=O)Nc2cccnc2)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1 72191458 FBXAZNMNNJGRKW-HNNXBMFYSA-N 454.556 2.852 0 40 JFAB COc1ccc([C@@H]2Cn3nnc(C(=O)N4CCC(C(=O)NCCc5ccccc5)CC4)c3CO2)cc1 97943675 CBNXHGUALQYRJD-DEOSSOPVSA-N 489.576 2.769 0 40 JFAB C[C@H](C(=O)Nc1ccc(I)cc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O 101074399 XKYPHGACOFNKJF-AODFDATNSA-N 462.287 2.671 0 40 JFAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 222804019 WDZRLVUIPMKMSO-OAHLLOKOSA-N 491.997 2.817 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 223571343 DLGZSVBJQHVNFY-IBGZPJMESA-N 459.612 2.877 0 40 JFAB CCNC(=O)c1cc(S(=O)(=O)NCc2nc(-c3cccc(Cl)c3)no2)ccc1OC 223598370 JIAHPANCPSEEKL-UHFFFAOYSA-N 450.904 2.627 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 223785515 RBDBVRRCDRWGBC-SFHVURJKSA-N 463.575 2.762 0 40 JFAB Cc1cccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@H](C)C(=O)NC2CCCC2)c1 223804460 OVWPJVQMNGYROT-GOSISDBHSA-N 483.590 2.616 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 223860199 UHFIBAJTBPQEHY-MRXNPFEDSA-N 467.538 2.674 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 224864212 AUQIUTWXMZTZQU-QGZVFWFLSA-N 479.574 2.544 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 224989797 BXGNIMWAUVKMLU-KRWDZBQOSA-N 479.574 2.544 0 40 JFAB CN(Cc1nc(-c2cccc(Br)c2)no1)C(=O)CN(C)S(=O)(=O)c1ccccc1 225367435 MNFABWQGFZNNPI-UHFFFAOYSA-N 479.356 2.778 0 40 JFAB CC(C)CCN1C(=O)[C@@H]2[C@@H](C(=O)NC3CCCCC3)[C@@]3(C)C=C[C@@]2(O3)[C@@H]1C(=O)NC(C)(C)C 231620467 OUEYSXIPPYPTFG-NRUSOEPOSA-N 459.631 2.937 0 40 JFAB CCN1C[C@H](c2cc(N3CCOCC3)n3ncc(C(=O)Nc4ccc(Cl)cc4)c3n2)CC1=O 257215000 COGBMCJQQMLMKL-OAHLLOKOSA-N 468.945 2.807 0 40 JFAB CN(C[C@@]1(O)CCCN(c2ccnc3ccncc23)C1)C(=O)CCCCCNC(=O)c1cccnc1 257221740 DQHZQMJGYORWMY-MHZLTWQESA-N 490.608 2.805 0 40 JFAB CC1(C(=O)N2CC[C@]3(CN(Cc4ccc(F)cc4)C(=O)O3)C2)CCN(c2ncccn2)CC1 257297057 RFPCUQVKGIIIME-XMMPIXPASA-N 453.518 2.846 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccsc3)c(=O)n2[C@H]1c1cc(OC)ccc1OC 408991450 XKLSYAIBBVNRDO-CYEGBWLXSA-N 470.572 2.877 0 40 JFAB CCc1cccc(C)c1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1 1347176 SJMPOXDIFZDEOD-SFHVURJKSA-N 454.556 2.573 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCCC3)cc2)cc1 1351204 IHKHXKCZBQFYNY-UHFFFAOYSA-N 465.597 2.754 0 40 JFAB O=C(NCc1ccccc1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)OCCO2 2651622 OJJRBOCRSQDJMT-NRFANRHFSA-N 452.532 2.664 0 40 JFAB Cc1ccccc1N1C(=O)c2ccc(C(=O)OCC(=O)N3CC(=O)Nc4ccccc43)cc2C1=O 3370640 NXPJUGCCCGPTQP-UHFFFAOYSA-N 469.453 2.938 0 40 JFAB CCCCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NCCOC)c1ccc(OC)cc1 4373422 WTZMVICAJFJUBD-QHCPKHFHSA-N 453.543 2.573 0 40 JFAB CN(CC(=O)NCc1ccco1)C(=O)CSc1nnc(-c2ccccc2Br)o1 8718174 XNABWXLPJGNESY-UHFFFAOYSA-N 465.329 2.959 0 40 JFAB C[C@H](Nc1ccc(N2CCCC2)cc1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 9202798 YNGCTJPUIFZKOZ-SFHVURJKSA-N 458.584 2.747 0 40 JFAB CCS(=O)(=O)c1ccc(O)c(NC(=O)c2cccc(S(=O)(=O)NOCc3ccccc3)c2)c1 9255590 DGCUDVCBNXVBDN-UHFFFAOYSA-N 490.559 2.848 0 40 JFAB Cn1c(-c2ccccc2)c([C@@H]2c3ccccc3C(=O)N2CC(=O)NCC(N)=O)c2ccccc21 9289560 QFNYWAVMJOVMFB-SANMLTNESA-N 452.514 2.992 0 40 JFAB Cc1ccc(NC(=O)COC(=O)c2csc3c2CC[C@H](C)C3)cc1S(=O)(=O)N1CCOCC1 9493763 GPLYWMFUUZUANI-HNNXBMFYSA-N 492.619 2.998 0 40 JFAB O=C(COc1ccc(F)cc1Br)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 9545524 OCQXXTUJXJQGLZ-UHFFFAOYSA-N 473.320 2.627 0 40 JFAB O=C(Nc1ccnn1Cc1cccs1)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 9590624 BZSWLBBOOFGZDW-UHFFFAOYSA-N 455.565 2.793 0 40 JFAB COc1ccc(CCNC(=O)CSc2ccc3nnc(-c4ccncc4)n3n2)cc1OC 9599854 XHXQUDCVANGZBK-UHFFFAOYSA-N 450.524 2.655 0 40 JFAB O=C(CSc1nnc2ccccn12)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 9728404 QHPRGOUVVBXGOI-UHFFFAOYSA-N 467.576 2.508 0 40 JFAB COc1cc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc(OC)c1OC 9887607 KVKAITDKKZUTOW-UHFFFAOYSA-N 466.531 2.569 0 40 JFAB O=C(CCNS(=O)(=O)c1ccc2c(c1)OCCO2)Nc1nc(-c2cccs2)cs1 9993371 PPDVSNNXQZMWSF-UHFFFAOYSA-N 451.551 2.950 0 40 JFAB CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1nccs1 10041160 MZHAMSDWSCIFPD-SOFGYWHQSA-N 488.595 2.832 0 40 JFAB CCCC[C@@H](CC)CNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1cccc(C)c1 10385723 AVRJYZVTPBOVKB-MSOLQXFVSA-N 457.575 2.800 0 40 JFAB CCOc1ccc(C(=O)[C@@H](C)OC(=O)C2CCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1 11091106 QKBQZLIEYSJJHJ-OAHLLOKOSA-N 464.540 2.905 0 40 JFAB Cc1cc(OCC(=O)NCC(=O)N2CC[C@]3(O)CCCC[C@H]3C2)c2c3c(c(=O)oc2c1)CCCC3 11867061 NAMYCQKRVPMNPE-XRHLQHRESA-N 482.577 2.629 0 40 JFAB biogenic C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)N(C)Cc1ccccc1N1CCCC1 12512431 SQUWTDMBMBGIIZ-FQEVSTJZSA-N 486.638 2.767 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(Cn3nc(-c4ccccc4OC)n(C)c3=S)CC2)cc1 13071290 FSROQLJMRAICHO-UHFFFAOYSA-N 489.623 2.599 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@@H](C)Oc1ccc(Cl)cc1 13141694 NHGHHDFRCYNRMW-CQSZACIVSA-N 454.932 2.776 0 40 JFAB COc1cc2c(c3oc(=O)c(CCC(=O)NCCN4CCOCC4)c(C)c13)CCC(C)(C)O2 13624524 JGSAKBZQYZEEGE-UHFFFAOYSA-N 458.555 2.595 0 40 JFAB COC(=O)C1CCN(C(=O)C2CCC(CNS(=O)(=O)c3ccc(Cl)cc3)CC2)CC1 13692398 KTJVIJSEOYFOPZ-UHFFFAOYSA-N 456.992 2.836 0 40 JFAB CC(=O)N1CCc2cc(NC(=O)CN3C(=O)N[C@@](C)(c4ccc(Br)cc4)C3=O)ccc21 14169847 VNNBLJBWJWKIDH-QFIPXVFZSA-N 485.338 2.764 0 40 JFAB CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccc(C(C)C)cc2)CC(=O)N3)CC1 19821399 MIWSIXITMKPNKL-SFHVURJKSA-N 481.553 2.737 0 40 JFAB COc1ccc([C@H](c2c(O)cc(C)n(Cc3ccco3)c2=O)N2CCN(C)CC2)cc1OC 22698291 MPFPGRXGTHHMKS-XMMPIXPASA-N 453.539 2.858 0 40 JFAB CC(C)c1noc2ncc(C(=O)OCC(=O)NCc3ccccc3CN3CCOCC3)cc12 22989015 VMAQGVKWFADPSN-UHFFFAOYSA-N 452.511 2.652 0 40 JFAB COC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)c1ccc(OC)c(S(=O)(=O)NC2CC2)c1)CC3 23134307 SBDLKBNXBRBQEW-UHFFFAOYSA-N 483.546 2.602 0 40 JFAB O=C(COc1ccccc1C(=O)NCCCN1CCOCC1)Nc1ccc(Br)cc1 23743251 XHYIJXYOYUGOJQ-UHFFFAOYSA-N 476.371 2.919 0 40 JFAB O=c1[nH]c(CN2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)nc2ccccc12 24177376 CSBLASAEXBUUGN-UHFFFAOYSA-N 453.351 2.736 0 40 JFAB CCCCn1c(SCC(=O)NN2C(=O)N[C@](C)(CC)C2=O)nc2sc(C)c(C)c2c1=O 25063544 WKKFMMQSEGTIMA-HXUWFJFHSA-N 465.601 2.719 0 40 JFAB CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)Nc1ccc2c(c1)OCCO2 28647772 PBIURJJHANGIEM-OAQYLSRUSA-N 462.524 2.561 0 40 JFAB CCn1c(=O)n(CC(=O)N2CCN(CC(=O)Nc3ccccc3C(F)(F)F)CC2)c2ccccc21 35306377 NVIZBJWYCYFLGF-UHFFFAOYSA-N 489.498 2.625 0 40 JFAB COC(=O)c1c(N2C(=O)[C@@H]3[C@H]4CCCN4[C@@]4(C(=O)Nc5c(C)cccc54)[C@@H]3C2=O)sc(C)c1C 35889627 ORYPYSWFPIWMNC-JIFNARCPSA-N 479.558 2.891 0 40 JFAB Cc1cc(S(=O)(=O)N(C)C)ccc1OCC(=O)N1CCc2cc(Br)ccc21 222813315 BRGHZDZRRMMJJA-UHFFFAOYSA-N 453.358 2.976 0 40 JFAB COc1ccc(N([C@@H](C)C(=O)NCCOc2cc(C)cc(C)c2)S(C)(=O)=O)cc1OC 224099682 GHSGMJYGOLSWPW-KRWDZBQOSA-N 450.557 2.670 0 40 JFAB COc1ccc(O[C@@H](C)C(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 224386835 VZLAYRHPYTWREZ-SFHVURJKSA-N 462.568 2.832 0 40 JFAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 224668738 BGLDHODHJILNDT-KRWDZBQOSA-N 489.569 2.692 0 40 JFAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 225393426 UXMDTHYXKPQLHR-QZTJIDSGSA-N 493.601 2.932 0 40 JFAB Cc1ccc(CN(C(=O)CCCN2C(=O)c3ccccc3S2(=O)=O)[C@H](C)C(=O)NC(C)C)cc1 225531301 HBCLMYIMCDADHL-LJQANCHMSA-N 485.606 2.862 0 40 JFAB CC1CCN(c2cc(N3CCCCCC3)nc(NC(=S)NCCN3CCOCC3)n2)CC1 225904133 UVXNVYQJKYMTIW-UHFFFAOYSA-N 461.680 2.712 0 40 JFAB Cc1nn(C)cc1NC(=O)CN1CCO[C@@H](c2cc(CCOc3ccc(Cl)cc3)n(C)n2)C1 257324046 WMXXYDPRRAUOEH-JOCHJYFZSA-N 472.977 2.749 0 40 JFAB COc1ccc(Cl)cc1N(CC(=O)N[C@H](C)c1ccc2c(c1)OCCO2)S(C)(=O)=O 260834465 MDLJWQCMFKFNBA-CYBMUJFWSA-N 454.932 2.763 0 40 JFAB CCc1ccc(N([C@H](C)C(=O)NCc2ccc(CN3CCOCC3)cc2)S(C)(=O)=O)cc1 260886035 CPCUNZLMHJLHQT-LJQANCHMSA-N 459.612 2.552 0 40 JFAB CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 261001286 RSFRITXUZQIFHC-PMACEKPBSA-N 489.638 2.836 0 40 JFAB COc1cc(/C=C2/NC(=O)NC2=O)c(Br)cc1OCC(=O)Nc1ccc(F)cc1 408917854 BYYJDNQVXKOAFS-MKMNVTDBSA-N 464.247 2.795 0 40 JFAB Cc1cccc(N2CCC(O)(CN3CCOC[C@@](O)(COc4ccc(F)c(C)c4)C3)CC2)c1 585284546 YAFQIHDKUXWTKA-AREMUKBSSA-N 458.574 2.916 0 40 JFAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)NC2COC2)C12CCN(C(=O)c1ccccc1)CC2 1549168719 YMJKJCZFFRPDQW-QHCPKHFHSA-N 461.562 2.824 0 40 JFAB Cc1cccc(C)c1NC(=O)C1(N(Cc2ccco2)C(=O)Cn2nnnc2N)CCCCC1 1069658 DBNNGZUKDIPRRI-UHFFFAOYSA-N 451.531 2.836 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC(C)=O)c3)c(=O)n2[C@H]1c1ccccc1 1239900 UTJQPTDJMLZFLQ-PZHBDVNGSA-N 462.527 2.724 0 40 JFAB CC(C)NC(=O)Cn1c2ccccc2n2c(SCC(=O)N3CCc4ccccc4C3)nnc12 1325943 LBMYZEKPCXPMSI-UHFFFAOYSA-N 462.579 2.886 0 40 JFAB COc1ccccc1N1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)CC1 1463566 NVKXBZUNWYUKJH-HXUWFJFHSA-N 457.596 2.753 0 40 JFAB COc1ccccc1N1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)CC1 1463568 NVKXBZUNWYUKJH-FQEVSTJZSA-N 457.596 2.753 0 40 JFAB O=C1Oc2cc(O)ccc2C(=O)[C@H]1C(c1ccccc1O)[C@H]1C(=O)Oc2cc(O)ccc2C1=O 2099637 VSVOKBSLZNMNRF-NHCUHLMSSA-N 460.394 2.723 0 40 JFAB biogenic C[C@@H](OC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)C(=O)N1CCc2ccccc2C1 2658064 GMXFXVDZQGHCES-QGZVFWFLSA-N 468.531 2.888 0 40 JFAB Cc1ccc(OC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c(-n2nc3ccccc3n2)c1 3087864 UAIIVHHQQJRWAN-UHFFFAOYSA-N 478.530 2.969 0 40 JFAB CCCOc1ccc(S(=O)(=O)NCCNS(=O)(=O)c2ccc(OCCC)cc2)cc1 6500831 OYJCGMTZLBLTSR-UHFFFAOYSA-N 456.586 2.521 0 40 JFAB biogenic CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)Cn1nnc(-c2ccc(C)o2)n1 6631638 HTJWXCJFWYSQEN-IBGZPJMESA-N 468.558 2.972 0 40 JFAB O=C(CCn1c(=O)c2sccc2n(CC(=O)Nc2ccccc2)c1=O)NCc1cccs1 9186318 JOMQLONWKPXZHS-UHFFFAOYSA-N 468.560 2.631 0 40 JFAB CCOCCc1nnc(NC(=O)C2CCN(C(=O)[C@H]3CC(=O)N(c4ccc(C)cc4)C3)CC2)s1 9191090 JJNVMRGEIARGNW-SFHVURJKSA-N 485.610 2.656 0 40 JFAB COc1ccc2[nH]c3c(c2c1)CCN[C@H]3c1c(O)[nH]c(=O)n(-c2ccc(Br)cc2)c1=O 9331999 AUPRZUALWJYSNS-IBGZPJMESA-N 483.322 2.719 0 40 JFAB biogenic O=C(CCNC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)NCc1ccc(Cl)cc1 9435441 SPHFOJVORWYONN-UHFFFAOYSA-N 481.977 2.703 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCc3nc(N)nc(Nc4ccccc4C)n3)CC2)cc1 9468837 QSAUTROGDVRDDX-UHFFFAOYSA-N 496.593 2.958 0 40 JFAB Cc1cc(=O)c(C(=O)N2CCN(C(=O)c3ccco3)CC2)nn1-c1ccccc1C(F)(F)F 9533826 CHLJZQFXWUOZQU-UHFFFAOYSA-N 460.412 2.751 0 40 JFAB COc1cc2c(cc1OC)CN(CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1)CC2 9714567 TZQBKCANNMNYLM-UHFFFAOYSA-N 467.975 2.604 0 40 JFAB CCN(CC)CCn1c2c(c(SCC(=O)Nc3ccc(OC)c(OC)c3)nc1=O)CCC2 9745465 WCACHHLDSITATO-UHFFFAOYSA-N 460.600 2.822 0 40 JFAB CCOC(=O)c1cnc(SCC(=O)OCC(=O)N(Cc2ccccc2)C(C)(C)C)nc1N 9960778 KCRXPMTVGAIPEU-UHFFFAOYSA-N 460.556 2.698 0 40 JFAB Cc1nc(SCC(=O)N2c3ccccc3C[C@H]2C)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1 10525768 JNZOLBHCEJBLEU-CQSZACIVSA-N 453.568 2.525 0 40 JFAB CC(C)NS(=O)(=O)Cc1ccccc1CNC(=O)CNC(=O)c1ccc(C(C)(C)C)cc1 10707600 USPLQNCJWAVSNR-UHFFFAOYSA-N 459.612 2.858 0 40 JFAB O=C(CCC(=O)OCCc1ccccc1)NC(=S)Nc1ccccc1C(=O)NC[C@H]1CCCO1 12137260 AXWJATAYUXVFOB-LJQANCHMSA-N 483.590 2.975 0 40 JFAB Cn1c(=O)n(C)c2cc(S(=O)(=O)N3CCN(c4ccnc5cc(Cl)ccc45)CC3)ccc21 12428063 QJLHXDAXSJEXKZ-UHFFFAOYSA-N 471.970 2.590 0 40 JFAB Cc1cc(NC(=O)CN2CCN(S(=O)(=O)c3ccccc3F)CC2)ccc1N1CCCC1 12561984 MXLDAHQDWGOLRW-UHFFFAOYSA-N 460.575 2.679 0 40 JFAB CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CCOc3ccc(OCC)cc3)CC2)cc1 12874092 SANSYLCCQZHFJM-UHFFFAOYSA-N 490.578 2.564 0 40 JFAB CCS(=O)(=O)N1CCC(C(=O)Nc2nc(-c3ccc(CNC(C)=O)s3)cs2)CC1 12994503 ZASZHHYENJMCPH-UHFFFAOYSA-N 456.615 2.508 0 40 JFAB COc1cc(CN(C)CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)ccc1OC(F)F 13074239 GFBRTTZAYZYGAY-UHFFFAOYSA-N 471.526 2.926 0 40 JFAB CCOc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCCOC)c2ccco2)cc1 13508482 IHRQMHLLCZZXQG-XMMPIXPASA-N 477.521 2.960 0 40 JFAB O=C(CN1CCN(C(=O)c2oc3ccccc3c2COc2ccccc2)CC1)N1CCOCC1 14142127 LJOPQRRMEAARLX-UHFFFAOYSA-N 463.534 2.628 0 40 JFAB Cc1cc(Cl)cc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]2[C@@H]2CCCN21 15958680 YOUOOKNJMKSFQI-KHTISZTLSA-N 479.920 2.851 0 40 JFAB biogenic Cc1ccc(Nc2nc(N)nc(COC(=O)CCC(=O)N3CCC(c4ccccc4)=N3)n2)cc1 16864410 CLWGQQCRTFIMIS-UHFFFAOYSA-N 459.510 2.966 0 40 JFAB CCCCn1c(-n2nc(C)c(C)c2C)nc2c1c(=O)n(CC(=O)OCc1ccccc1)c(=O)n2C 17271619 JVKBNOUVJDZHHB-UHFFFAOYSA-N 478.553 2.551 0 40 JFAB Cc1ccccc1-c1nn2c(=O)cc(N3CCN(C(=O)COc4ccc(F)cc4)CC3)nc2s1 21884482 VXAUKSYKDNOICO-UHFFFAOYSA-N 479.537 2.993 0 40 JFAB COc1ccc(Cc2nn3c(=O)/c(=C\c4ccc(OCC(C)C)c(OC)c4)sc3nc2=O)cc1 27021457 IOAJHHBIKRQBCR-LPYMAVHISA-N 479.558 2.702 0 40 JFAB CCOC(=O)c1c(C)[nH]c(C(=O)N(Cc2nc3ccccc3c(=O)[nH]2)C[C@@H]2CCCO2)c1C 27284658 GURDMBJHXBQTIU-INIZCTEOSA-N 452.511 2.866 0 40 JFAB CCCS(=O)(=O)N1CCC[C@@H]1C(=O)OCc1nc2ccccc2c(=O)n1-c1ccc(F)cc1 32837682 JAUBHIBVYZXQTO-HXUWFJFHSA-N 473.526 2.772 0 40 JFAB Cc1cccc(NC(=O)CSCC(=O)Nc2ccc(N3CCOCC3)cc2N2CCOCC2)c1 32978485 QZLOWYFEPWURLA-UHFFFAOYSA-N 484.622 2.979 0 40 JFAB CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc([N+](=O)[O-])c1OCC 33870972 SETPVBFWVCEABY-ZSOIEALJSA-N 459.411 2.865 0 40 JFAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccc(F)cc3)CC1)n2Cc1cccc(Cl)c1 56952763 CGBZKFIDOLYDGZ-UHFFFAOYSA-N 482.947 2.586 0 40 JFAB COC(=O)C1=C(CN2CCN(c3ccccc3OC)CC2)NC(=O)N[C@@H]1c1cccc(Cl)c1 57415086 GBDRMGOVUJXLLJ-JOCHJYFZSA-N 470.957 2.952 0 40 JFAB CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NCCO[C@@H]3CCCC[C@@H]3C)CC2)o1 57993816 NJYBUGOGVXOFQA-FUHWJXTLSA-N 470.588 2.569 0 40 JFAB CC(C)OC(=O)[C@@H](C)N[P@@](=O)(CO[C@@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1 208827563 LDEKQSIMHVQZJK-NKIZNCFLSA-N 476.474 2.973 0 40 JFAB in-vitro C[C@@H](C(=O)NCc1cccc(C(F)(F)F)c1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 223463375 XSIIRBSIFVJKHY-ZDUSSCGKSA-N 458.458 2.948 0 40 JFAB CCNC(=O)c1cc(S(=O)(=O)N(C)Cc2nc(-c3cccc(Cl)c3)no2)ccc1OC 223598875 JNRXCICNUJTQAR-UHFFFAOYSA-N 464.931 2.969 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 223611109 BQSMOWLSBHQXAH-KRWDZBQOSA-N 496.029 2.976 0 40 JFAB COc1cccc(-c2noc(CNS(=O)(=O)c3nnc(NC(=O)c4ccccc4C)s3)n2)c1 224417102 MZOKMZVFDDUBCO-UHFFFAOYSA-N 486.535 2.636 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 224753908 MXRNCTVZBGIZDW-IBGZPJMESA-N 475.611 2.713 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 224989705 OKPJOQAZUZMLJE-KRWDZBQOSA-N 479.574 2.544 0 40 JFAB COc1cccc(OCCNS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)c1 225155600 OOSMCWSYYADJMH-UHFFFAOYSA-N 468.944 2.810 0 40 JFAB CC(=O)c1cccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 225526572 CRFYNBKYJNSJDR-IBGZPJMESA-N 487.622 2.906 0 40 JFAB O=C(COc1ccc(CN2CCC[C@](O)(COc3ccccc3F)CC2)cc1)N1CCOCC1 257313718 UTULLFUEGVUYNQ-AREMUKBSSA-N 472.557 2.859 0 40 JFAB Cc1cccc(CCN(CC(=O)O)C(=O)c2cnc(N3CCN(C(=O)OC(C)(C)C)CC3)nc2C)c1 257318604 VORFCSRLVZNVBQ-UHFFFAOYSA-N 497.596 2.920 0 40 JFAB Cc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1 260858505 AJYLGIOALNZIKD-OAQYLSRUSA-N 473.639 2.993 0 40 JFAB COCCNS(=O)(=O)c1ccc(OCC(=O)NC(c2ccccc2)c2ccccc2)cc1 408591372 LQJJGARYMBTMNL-UHFFFAOYSA-N 454.548 2.896 0 40 JFAB CC(C)c1ccc(N(CC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)S(C)(=O)=O)cc1 409114646 KRZTZMMTSPECBO-UHFFFAOYSA-N 453.586 2.611 0 40 JFAB COC(=O)c1ccc(NC(=O)Cn2nc(CNC(=O)c3ccccc3C)n(C)c2=S)cc1 409160983 RWWUXWFEDFXCDS-UHFFFAOYSA-N 453.524 2.615 0 40 JFAB CN(C)CCOc1cccc(C(=O)N(C)C[C@]2(O)CCCN(c3ccnc4ccncc34)C2)c1 585263179 DVAATDSOIOQCPC-AREMUKBSSA-N 463.582 2.674 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc2c(c1)C(=O)c1cc(S(=O)(=O)N(CC)CC)ccc1-2 823243 OMPGAXGMWHXJKJ-UHFFFAOYSA-N 450.582 2.959 0 40 JFAB Cc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCCC3)Cc3ccccc3F)n2)o1 903618 VOJDWTYBOFRILP-UHFFFAOYSA-N 454.506 2.858 0 40 JFAB O=C(Cn1nnc(-c2ccc(F)cc2)n1)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1 1225136 ZDEMWNAKUNMRIG-UHFFFAOYSA-N 458.519 2.729 0 40 JFAB COC(=O)CCc1c(C)c(C(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c2ccccn12 3305865 RJPDUBGNYZLPFS-UHFFFAOYSA-N 470.547 2.605 0 40 JFAB COc1cc(C(=O)Oc2c(OC)cc(C(=S)N3CCOCC3)cc2OC)cc(OC)c1OC 3664519 ALHDWYHWEVEFHA-UHFFFAOYSA-N 477.535 2.957 0 40 JFAB COc1ncn([C@H]2C[C@@H](OC(=O)c3ccc(C)cc3)[C@H](COC(=O)c3ccc(C)cc3)O2)c(=O)n1 5124790 ZUWKKHQJSZOTKK-QHAWAJNXSA-N 479.489 2.634 0 40 JFAB CCn1cnc2c1c(=O)n(CC(=O)N1CCS[C@H]1c1ccccc1F)c(=O)n2Cc1ccccc1 8709927 WNXRZTLCWDOQID-DEOSSOPVSA-N 493.564 2.841 0 40 JFAB CCOc1ccc(Oc2ccccc2NC(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)cc1 8852379 QKNWURWXFBWYKU-INIZCTEOSA-N 471.535 2.982 0 40 JFAB NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(Cc3cccs3)n2Cc2ccco2)cc1 9236084 XWEMLMLRODDKDD-UHFFFAOYSA-N 489.604 2.950 0 40 JFAB COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2CCO[C@H]3c2ccc(OC)c(OC)c2)cc1 9429608 HJPGRRYTFCOMCQ-DEOSSOPVSA-N 477.517 2.851 0 40 JFAB O=S(=O)(c1ccc(SCc2cc3c(cc2Br)OCO3)nc1)N1CCOCC1 9469190 HRAKQVRJOMAGFX-UHFFFAOYSA-N 473.370 2.886 0 40 JFAB CCOc1ccc(N[C@@H](C(=O)N2CCCC2)c2ccccc2)cc1S(=O)(=O)N1CCOCC1 9477956 URYWVTBTHJLUKF-HSZRJFAPSA-N 473.595 2.882 0 40 JFAB O=C(CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CCN(c2cccc(Cl)c2)CC1 9549253 NVWVSLATXZSFLG-UHFFFAOYSA-N 495.020 2.524 0 40 JFAB C[C@@H](NC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1C(N)=O)c1cccc2ccccc12 9664028 KSFRXYMPEYDPSU-QGZVFWFLSA-N 481.574 2.979 0 40 JFAB Cc1cc(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)NCc2ccc(F)cc2)ccc1F 9748234 OSWSVHLRYADJCS-LJQANCHMSA-N 479.549 2.639 0 40 JFAB CC(=O)NC1=NN(C(C)=O)[C@@]2(S1)C(=O)N(CCOc1ccccc1)c1c(Cl)cccc12 9872365 STWORJDEZONCCS-NRFANRHFSA-N 458.927 2.921 0 40 JFAB COc1cc(C(=O)N[C@@H]2C(=O)Nc3c(c(C)nn3C)[C@H]2c2ccc(F)c(F)c2)cc(OC)c1OC 9882928 ATXDZEKURMHGAR-UXHICEINSA-N 486.475 2.915 0 40 JFAB COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc(F)c(F)c3F)n2C)cc1 9953686 JHCYKPJABHOZDA-UHFFFAOYSA-N 465.457 2.902 0 40 JFAB COC(=O)c1c(NC(=O)COC(=O)CN2C(=O)N[C@@]3(C[C@H](C)CC(C)(C)C3)C2=O)sc(C)c1C 10021493 PONVIVZCRCCZGG-SFDCACGMSA-N 493.582 2.770 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc([C@@H](C)NS(=O)(=O)CCn2cnc3ccccc32)cc1 10511113 RGNSXVMTZQGGAE-QGZVFWFLSA-N 464.613 2.747 0 40 JFAB CCCn1c(CSc2nc(C3CC3)n[nH]2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 10721852 KTXYCFRXJBMBMH-UHFFFAOYSA-N 462.601 2.755 0 40 JFAB C[C@@H](Oc1ccc(Cl)cc1Cl)c1nnc(SCc2nc(N)nc(N(C)C)n2)n1N 12401974 XYFCPUQSZVARMN-MRVPVSSYSA-N 456.363 2.564 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccc(-n4ccnc4)cc3)CC2)cc1 12550140 FPYDNYMEIVUSCW-LFYBBSHMSA-N 466.563 2.817 0 40 JFAB O=C(c1c[nH]c(=S)n1-c1ccc(F)cc1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 12631721 GFUSJLGNULVFMC-UHFFFAOYSA-N 464.519 2.960 0 40 JFAB CCN(CC)C(=O)CSc1nnc(SCC(=O)NC(=O)Nc2ccc(OC)cc2)s1 12778488 RTEIBYCMAPMHDH-UHFFFAOYSA-N 469.614 2.948 0 40 JFAB C[C@H](OC(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)C(=O)Nc1ccc(Oc2ccccc2)cc1 12795442 LLQGEFRHWBFXQA-FUHWJXTLSA-N 499.545 2.515 0 40 JFAB O=C(CN(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)NCCc1ccccc1 13503226 YCQOOHGGLPCTMU-UHFFFAOYSA-N 489.981 2.599 0 40 JFAB COc1ccc([C@@H](c2nnnn2C2CCCC2)N2CCN(C(=O)c3ccco3)CC2)cc1OC 13503925 QKJFKZPGUWCGMZ-QFIPXVFZSA-N 466.542 2.946 0 40 JFAB O=C(C[C@H]1C(=O)N(CCCn2ccnc2)c2nc3ccccc3n21)Nc1ccc2c(c1)OCO2 19819495 JGISAEUCTZXOLF-IBGZPJMESA-N 458.478 2.968 0 40 JFAB Cc1cccc2cc([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(Cc4ccccc4)CC3)c(=O)[nH]c12 19826443 OZUPEJOCVUQPRO-BVAGGSTKSA-N 499.619 2.909 0 40 JFAB COc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCN2CCOCC2)cc1OC 20308917 UCAFKFKFFOYPKM-QHCPKHFHSA-N 464.518 2.996 0 40 JFAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)Cn3c(=O)cnc4ccccc43)ccc2OC)cc1 22739958 FZLQNZDRFYDWJY-UHFFFAOYSA-N 494.529 2.853 0 40 JFAB CNC(=O)c1ccc(CN(CC(=O)N(CCC(N)=O)Cc2ccccc2)Cc2ccco2)cc1 23146250 WRNQXIKLYNWMHQ-UHFFFAOYSA-N 462.550 2.546 0 40 JFAB O=C(Nc1ccncc1)C1CCN(C(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)CC1 24702956 UXMFFHUMLAPUEX-UHFFFAOYSA-N 468.535 2.644 0 40 JFAB O=C1c2ccccc2C(=O)N1CCN1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 25412810 SPOUMMBQQMWUJD-UHFFFAOYSA-N 468.362 2.596 0 40 JFAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)CCc1c(C)nc(N2CCOCC2)[nH]c1=O 30013022 AERGAGNTUPUVMT-UHFFFAOYSA-N 484.475 2.530 0 40 JFAB N=C1NC(=O)/C(=C\c2cc(I)cc(I)c2O)S1 33498618 DKMMLKFALAWXKC-FARCUNLSSA-N 472.045 2.740 0 40 JFAB Cc1cc(NC(=O)[C@H]2[C@@H]3C(=O)N(c4cccc(F)c4)[C@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@]2(C)O4)no1 33939926 CLWRQBMHDCACBI-UXSJRDHYSA-N 482.512 2.721 0 40 JFAB Cn1c(C(=O)O)c([C@H](C(=O)O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccccc21 40266776 KVMZGGQBTFKCTP-JOCHJYFZSA-N 451.479 2.549 0 40 JFAB CCN(Cc1ccccc1)C(=O)CNC(=O)CN1C(=O)N[C@@](C)(c2ccc3ccccc3c2)C1=O 48309035 VSXRQGOKGIEUBQ-MHZLTWQESA-N 472.545 2.772 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3ccc(C)cc3)CC2)NC(=O)N[C@@H]1c1cccc(OC)c1 57414809 RQGQUFSBKAOQSV-XMMPIXPASA-N 464.566 2.997 0 40 JFAB Cc1cc2nn(CC(=O)Nc3cc(F)ccc3F)c(=O)n2c(N2CCc3ccccc3C2)n1 57505942 YZLFHSYBBVZYNJ-UHFFFAOYSA-N 450.449 2.679 0 40 JFAB O=C(OC[C@@H]1CCCN(C(=O)c2cn(-c3ccccc3)nn2)C1)c1cn(-c2ccccc2)nn1 58017496 KROUBPRZIAHTKV-GOSISDBHSA-N 457.494 2.557 0 40 JFAB CN(C)c1ccc(NC(=O)Cn2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)c3sccc32)cc1 67207218 VKQKSDHLYXMBOV-UHFFFAOYSA-N 478.530 2.706 0 40 JFAB Cn1c(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc(=O)c(O)c1CN1CC[C@@H](c2ccccc2)C1 85878691 VPEVQZDQRBMPRM-MZYLBHOOSA-N 486.616 2.861 0 40 JFAB biogenic CCOCCn1/c(=N/C(=O)c2cccc(Br)c2)sc2cc(S(N)(=O)=O)ccc21 100873600 JHZWTYSJHVDORD-UZYVYHOESA-N 484.397 2.890 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3c(OC)cccc3OC)CC2)cc1 222574882 DBXDBQHVIKYOLX-UHFFFAOYSA-N 462.568 2.820 0 40 JFAB COCCNS(=O)(=O)c1ccc(OCC(=O)N2c3ccc(Br)cc3C[C@H]2C)cc1 222742066 AXSAIAIRKPFKDY-CQSZACIVSA-N 483.384 2.730 0 40 JFAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc(S(=O)(=O)N(CC)CC)cc1 224931686 HPMYUMGMOVMLBN-NRFANRHFSA-N 497.639 2.909 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 224988195 ACHXIKBDVYCEEL-IBGZPJMESA-N 489.638 2.967 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 225018151 KYERPLZNGPDADZ-IBGZPJMESA-N 475.611 2.713 0 40 JFAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 225179737 MIOBHEONYJHVNM-SFHVURJKSA-N 493.601 2.934 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(Cn2nc(C)cc2C)cc1 225290950 DFQADXQSPUTFCT-UHFFFAOYSA-N 484.578 2.830 0 40 JFAB COCCCNC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 225536374 DUQRGHAWMOOHEE-KRWDZBQOSA-N 477.558 2.631 0 40 JFAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(CC(N)=O)cc1)c1ccccc1 226049470 MOMFCURNTFQBDE-UHFFFAOYSA-N 467.547 2.865 0 40 JFAB Cc1cc(N2CCC[C@@](O)(CN(C)C(=O)COCc3nc4ccccc4n3C)C2)c2cnccc2n1 257274650 NLZBMNFINVTRDF-HHHXNRCGSA-N 488.592 2.831 0 40 JFAB CS(=O)(=O)N(c1ccc(F)cc1)[C@H](Cc1ccc(I)cc1)C(=O)O 260680919 XYPVSKAPMXEICQ-OAHLLOKOSA-N 463.268 2.892 0 40 JFAB Cc1ccc(CN(CC(=O)NCCCN2CCOCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1 408624275 VHQXBXJOFIEADZ-UHFFFAOYSA-N 480.030 2.678 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)cc3)c(=O)n2[C@@H]1c1ccc(C)cc1 408824300 HVDNKXYDUXTFGJ-PGGUJSHWSA-N 492.553 2.570 0 40 JFAB O=C(Nc1ccc(CC(=O)N2CCc3ccccc32)cc1)C1CCN(c2ccc3nnnn3n2)CC1 501743354 CQWPUIFTPFJXEL-UHFFFAOYSA-N 482.548 2.506 0 40 JFAB COc1ccc2cc(C(=O)N3CCC4(CCCCn5cc(nn5)COCCNC4=O)CC3)[nH]c2c1 643564029 XBANPJGNEJQXJW-UHFFFAOYSA-N 480.569 2.507 0 40 JFAB Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(C(=O)NCc1ccc([C@]3(C)NC(=O)NC3=O)cc1)O2 1542725786 CWIWLUXQDUNGIK-DQEYMECFSA-N 451.523 2.772 0 40 JFAB COc1ccc2cc(CN(CCN3CCOCC3)C(=S)NCCc3ccccc3)c(=O)[nH]c2c1 879689 SFEHKHIATKJMQV-UHFFFAOYSA-N 480.634 2.788 0 40 JFAB CC(C)Cn1c(N)c(C(=O)COC(=O)c2cc(-c3ccco3)nc3ccccc23)c(=O)n(C)c1=O 2632041 ABFGKTKVMVRAGW-UHFFFAOYSA-N 476.489 2.633 0 40 JFAB CCCCn1c(=O)c(CCC(=O)OCC(=O)NCc2ccc3c(c2)OCO3)nc2ccccc21 2661687 CRFHTSSDGVSNNH-UHFFFAOYSA-N 465.506 2.718 0 40 JFAB COc1ccccc1N1CCN(c2cc(=O)n(-c3ccc(Br)cc3)c(=O)[nH]2)CC1 4004926 MPEPIWUHEZXUIW-UHFFFAOYSA-N 457.328 2.624 0 40 JFAB aggregator CCC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)c1snc(C(N)=O)c1N 6501370 TXJQRZZQCHENPP-MRXNPFEDSA-N 461.563 2.833 0 40 JFAB COc1ccccc1-c1ccnc(N[C@H]2CO[C@@H]3[C@@H](NC(=O)NC4CCCCC4)CO[C@H]23)n1 8297337 PHOJGANKLGTDAA-SEIRJHJZSA-N 453.543 2.731 0 40 JFAB biogenic,in-vitro COc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(Cc3ccc(F)cc3)c(=O)n2C)c(OC)c1 8468808 WILBOGJMURCWEJ-HNNXBMFYSA-N 479.512 2.889 0 40 JFAB O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1 8860999 MQTMIEOYTUWHGM-INIZCTEOSA-N 483.637 2.572 0 40 JFAB CCCn1c(COC(=O)/C=C/c2csc(C)n2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9115174 VAZGINMVCRTDRE-QPJJXVBHSA-N 490.607 2.989 0 40 JFAB Cn1c(SCC(=O)NCCN2C(=O)CSC2=O)nc2scc(-c3ccccc3)c2c1=O 9129242 FJTVZUISKHSVMP-UHFFFAOYSA-N 474.589 2.566 0 40 JFAB Cc1c(CCC(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)c(=O)oc2c(C)c(O)ccc12 9134242 ILPUCAPYXLEGLG-HSZRJFAPSA-N 492.528 2.559 0 40 JFAB COC(=O)C1=C(N)Oc2cc(C)n(C)c(=O)c2[C@@]12C(=O)N(Cc1ccccc1Cl)c1ccccc12 9189957 JELWHMYYINEEKL-AREMUKBSSA-N 491.931 2.916 0 40 JFAB COc1ccc([C@H](NC(=O)Cn2cc(S(=O)(=O)N3CCCC3)ccc2=O)c2ccccc2)cc1 9223402 RAOGXFNBXVUVPE-RUZDIDTESA-N 481.574 2.547 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cn1cc(C(F)(F)F)ccc1=O 9283369 UZKONTKZRKKNLL-UHFFFAOYSA-N 457.474 2.989 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc2c(=O)n3c(nc2c1)CCCCC3 9285202 JCHLMGVZNSAYAL-UHFFFAOYSA-N 490.545 2.966 0 40 JFAB Cc1cnc(NC(=O)[C@@H](NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)C(C)C)s1 9304407 BPPGEYWSEKVXAU-YJBOKZPZSA-N 482.603 2.771 0 40 JFAB C[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1)C(=O)NCc1cccc(Cl)c1 9304751 SROUCEHXEIUGHF-WMZOPIPTSA-N 463.987 2.562 0 40 JFAB CS(=O)(=O)Nc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 9355978 FSFLUCPRYRYKLE-UHFFFAOYSA-N 451.570 2.875 0 40 JFAB CC(=O)Nc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)cc1 9507236 PKNHMIOVLBQDPH-UHFFFAOYSA-N 486.594 2.909 0 40 JFAB CCCCc1nc(SCC(=O)N2CCC(Cc3ccccc3)CC2)c2c(=O)n(C)c(=O)n(C)c2n1 9517427 AHCDXTAOKZQEOU-UHFFFAOYSA-N 495.649 2.943 0 40 JFAB O=C1COc2ccc(C(=O)CSc3nnc(CN4CCCCCC4=O)n3-c3ccccn3)cc2N1 9588578 CMCNQTDBOLENNU-UHFFFAOYSA-N 492.561 2.871 0 40 JFAB CCc1ccccc1N(CC(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1)S(C)(=O)=O 9667922 ROBCOELZCFAECD-GOSISDBHSA-N 459.568 2.563 0 40 JFAB CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)NCCCn1ccc3ccccc31)n2C 9731345 REMJHGKWNZVACU-UHFFFAOYSA-N 467.595 2.917 0 40 JFAB CC(C)[C@@H](NC(=O)Cn1cnc2c(cnn2-c2ccccc2)c1=O)c1ccc2c(c1)OCCO2 9875308 GWSRJBCTOVVVCI-HSZRJFAPSA-N 459.506 2.867 0 40 JFAB CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)c2ccc(S(N)(=O)=O)cc2)sc2c1CC[C@H](C)C2 10795060 BKVCZEXOYLVETE-QWHCGFSZSA-N 494.591 2.881 0 40 JFAB CN(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)CC(=O)Nc1ccccc1Cl 12548983 KLZCCZFUGRNPTB-UHFFFAOYSA-N 464.975 2.634 0 40 JFAB CCN(c1ccccc1)S(=O)(=O)c1ccc(N2CCN(CC(=O)N3CCCCCC3)CC2)nc1 12676680 IPEFFLDFLUNTCX-UHFFFAOYSA-N 485.654 2.821 0 40 JFAB Cc1ccc(NC(=O)CCNC2=NS(=O)(=O)c3ccccc32)cc1I 12728553 VSKVZNCWAAJBHX-UHFFFAOYSA-N 469.304 2.667 0 40 JFAB COCCNC(=O)[C@H](c1ccco1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21 13508524 QGHSNINYZMPJOP-NRFANRHFSA-N 453.524 2.619 0 40 JFAB CC(=O)N[C@H](Cc1ccccc1)C(=O)NC1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 13565574 WZOQQAYSOBJZQL-OAQYLSRUSA-N 497.539 2.722 0 40 JFAB COc1ccc(CN(CC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)C2CC2)cc1 15485917 WTLIUFKBCYYLKJ-UHFFFAOYSA-N 473.595 2.628 0 40 JFAB CCN(CC(=O)NCc1ccc(F)cc1)C(=O)CN1C(=O)N[C@@](C)(c2cccc3ccccc23)C1=O 15613899 OCFWSFXTMIRUEP-MHZLTWQESA-N 490.535 2.911 0 40 JFAB CCc1ccc(OC)c(S(=O)(=O)N2CCN(S(=O)(=O)c3cc(CC)ccc3OC)[C@@H](C)C2)c1 16780568 PMXVEVFBBAHJKH-KRWDZBQOSA-N 496.651 2.912 0 40 JFAB COc1ccc(CCC(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2ccc(OC)cc2)cc1 16953656 IRAVRXGBHULAOX-UHFFFAOYSA-N 474.579 2.676 0 40 JFAB Cc1cc(C)c(NC(=O)Cn2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)c3ncccc32)c(C)c1 16994122 IWJHDDAJBAPUEA-UHFFFAOYSA-N 472.501 2.899 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOC23CCN(C(=O)C(=O)Nc2ccc(F)c(Cl)c2)CC3)cc1 17050811 MAIKWJWSRQHYCB-UHFFFAOYSA-N 495.960 2.766 0 40 JFAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NC[C@H]2CCCO2)cc1Cl 20006043 LGYJFELARCOOBE-VQIMIIECSA-N 452.960 2.533 0 40 JFAB COc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCN2CCOCC2)cc1OC 20308920 UCAFKFKFFOYPKM-HSZRJFAPSA-N 464.518 2.996 0 40 JFAB CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1ccc(F)c(F)c1 20495728 PAHQSTVUAYBKIG-UHFFFAOYSA-N 496.517 2.565 0 40 JFAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)N[C@H](c3ccc(Cl)cc3)c3nccn3C)C2=O)cc1 21601002 NISVZLFPEQUSLE-YKSBVNFPSA-N 481.940 2.755 0 40 JFAB Nc1c(N(CCC2=CCCCC2)C(=O)Cn2nnc3ccccc32)c(=O)[nH]c(=O)n1Cc1ccccc1 21893017 GNHQWBVBJWBMCA-UHFFFAOYSA-N 499.575 2.836 0 40 JFAB COc1cn(CC(=O)Nc2ccc(C)cc2C)c(CN2CCN(C(=O)c3ccco3)CC2)cc1=O 22698597 UPPIJMFJCUWMLU-UHFFFAOYSA-N 478.549 2.663 0 40 JFAB Cc1cccc(NC(=O)CN2CCN(CC(=O)Nc3ccc(N4CCCC4=O)cc3)CC2)c1C 22920025 QNPIAKGSANKHMT-UHFFFAOYSA-N 463.582 2.625 0 40 JFAB COc1ccccc1N1CCN(c2nnc(SCC(=O)Nc3nnc(C)s3)s2)CC1 23139931 KJDBZQFOWRXWAE-UHFFFAOYSA-N 463.614 2.764 0 40 JFAB CCOc1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)cc(C(=O)NCCCn4ccnc4)c3c2)cc1 23238522 UVNQIZFCDLGXTB-UHFFFAOYSA-N 495.561 2.744 0 40 JFAB O=C(c1ccc(S(=O)(=O)NCCc2cccs2)cc1)N1CCN(c2nccs2)CC1 24680302 SJFUGECZBMFDLN-UHFFFAOYSA-N 462.622 2.688 0 40 JFAB CCOC(=O)c1c(C)oc(NC(=O)COC(=O)COc2cccc(Oc3ccccn3)c2)c1C(N)=O 24992371 WJCGPCNWHMDKMM-UHFFFAOYSA-N 497.460 2.612 0 40 JFAB CCc1nn2c(=O)cc(CSc3nnc(N4CCOCC4)n3-c3ccc(C)cc3)nc2s1 25056266 BNCRTGNUDASHEW-UHFFFAOYSA-N 469.596 2.731 0 40 JFAB C[C@H]1C[C@@H](C)CN(c2nnc(S[C@@H](C)C(=O)N(C)[C@@H]3CCS(=O)(=O)C3)n2Cc2ccco2)C1 32883921 ZPVQTYSSCUXGIV-XWTMOSNGSA-N 495.671 2.528 0 40 JFAB O=C1C[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2Cl)c1 32912743 JRLKLGAEKGKOII-BZNIZROVSA-N 475.375 2.944 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(CS(=O)(=O)N2CCCC2)cc1 38754485 SCHIBXCORXGMEE-UHFFFAOYSA-N 462.524 2.668 0 40 JFAB CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)N[C@@H]2CCCN(CC(=O)NC(=O)Nc3ccccc3)C2)C1 40149632 YAGGVWOMDFNCTR-UYAOXDASSA-N 487.601 2.562 0 40 JFAB CCOc1c(Br)cc(/C=c2/s/c(=C\C(=O)c3ccco3)[nH]c2=O)cc1OC 96765935 RDURQBOTYZEKGV-IPPJXQLGSA-N 450.310 2.691 0 40 JFAB CC(=O)OC(OC(C)=O)[C@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)[C@@H]12 169685351 DIPYURAAKXFSKI-NXEZDXNNSA-N 473.787 2.624 0 40 JFAB C[C@H](NS(=O)(=O)c1ccc(CCC(=O)NCCSc2ncn[nH]2)cc1)c1ccccc1 222856598 BJLJKYSBUJCRAY-INIZCTEOSA-N 459.597 2.685 0 40 JFAB CCOC(=O)C1(c2ccc(NC(=O)CCc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)CC1 222892614 ZDIQDSNKBKXGIV-UHFFFAOYSA-N 486.590 2.874 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 222952296 IYAIHTXVMQVTCA-SFHVURJKSA-N 463.575 2.762 0 40 JFAB COc1cccc(-c2noc(CNC(=O)CCCN(c3ccccc3F)S(C)(=O)=O)n2)c1 224839788 NZLLDGAGBQXLBO-UHFFFAOYSA-N 462.503 2.747 0 40 JFAB O=C(NC[C@@H]1COc2ccccc2O1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 225264780 RCHSHVKKNDVKPB-LJQANCHMSA-N 464.971 2.838 0 40 JFAB CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 225391547 XUZOTLZBKUVWKJ-KRWDZBQOSA-N 466.003 2.886 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 225436725 KLZSRPWNMIFTCJ-SFHVURJKSA-N 463.575 2.844 0 40 JFAB CCOC(=O)Cn1nnnc1[C@@H](C(C)C)N(Cc1cc2cc(OC)ccc2nc1O)C[C@H]1CCCO1 253500371 ICVLWVLRTVCBHR-NFBKMPQASA-N 498.584 2.877 0 40 JFAB COc1ccc([C@@H]2C[C@]3(C)NC(=O)CCC[C@@H]3N2CC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1 257249362 JHXHPNKFUFXKMB-WATLYSKOSA-N 463.538 2.678 0 40 JFAB COc1cccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1 260933952 XIPBYGJHNVWCRI-GOSISDBHSA-N 493.601 2.790 0 40 JFAB CNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Br)cc3C)cc2)C1 408614915 JRMITHHPVLRPLH-CQSZACIVSA-N 460.328 2.874 0 40 JFAB CNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Br)c(C)c3)cc2)C1 408615277 OICOVELWNWOKBX-CQSZACIVSA-N 460.328 2.874 0 40 JFAB CC(C)NC(=O)c1ccccc1NC(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O 408704966 WGEDQUGVCZHVFG-UHFFFAOYSA-N 461.540 2.738 0 40 JFAB COC(=O)CN1C(=S)N(c2ccc(OC)cc2)C(=O)/C1=C/c1cc(OC)c(O)c(OC)c1 409051487 CVBHALAILCIHDF-SXGWCWSVSA-N 458.492 2.566 0 40 JFAB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccco3)c(=O)n2[C@@H]1c1ccccc1OC 409100163 QIGMSKCDMJFWGN-CKNGIZQFSA-N 451.548 2.705 0 40 JFAB O=C(NCCNC(=O)c1cc(-c2ccccc2)nc2c1cnn2Cc1ccco1)c1cnccn1 588114876 KBCVDRQDWYMUTM-UHFFFAOYSA-N 467.489 2.689 0 40 JFAB COc1ccc(-n2c[n+]([O-])c(C(=O)Nc3ccccc3)c2C)cc1N1CCCCS1(=O)=O 1547201155 XZPZIXARJGMCQW-UHFFFAOYSA-N 456.524 2.610 0 40 JFAB CCOC(=O)[C@@](Nc1ccc(C(=O)OC)cc1)(NS(=O)(=O)c1ccccc1)C(F)(F)F 2217759 JFRLGSQJNSONDH-GOSISDBHSA-N 460.430 2.685 0 40 JFAB COc1ccc(CCN(C(=O)/C=C/C(=O)O)[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2=O)cc1 2289915 IIPALEPCEMQCAS-GNISGLHKSA-N 456.882 2.693 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)C1CCN(S(=O)(=O)c2cccs2)CC1 3354736 DQGAEYRJZZMWRS-UHFFFAOYSA-N 483.637 2.572 0 40 JFAB COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C 6135102 BMTQMARVAUVLIC-HKBOAZHASA-N 489.613 2.817 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NS(=O)(=O)c2ccc(C)cc2)c1 8686705 JEGAEZFNYLRTAY-UHFFFAOYSA-N 467.613 2.663 0 40 JFAB O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)OCCN1C(=O)c2ccccc2C1=O 8881161 LLRHRCDECXCPGG-UHFFFAOYSA-N 470.547 2.633 0 40 JFAB O=C(CNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1)Nc1ccc(F)c(Cl)c1 9051491 QLERLQXLSFBTMG-CQSZACIVSA-N 453.923 2.635 0 40 JFAB Cn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1nnc(C2CC2)s1 9302539 JARCOSUWCJJKDC-UHFFFAOYSA-N 463.976 2.858 0 40 JFAB O=C(CSc1nnc(Cc2ccccc2)o1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 9577066 HCTFVRIFZOPRHM-LFIBNONCSA-N 484.603 2.897 0 40 JFAB O=C(Cn1c(=O)n(CCCCCC(=O)Nc2ccccc2)c(=O)c2sccc21)NC[C@H]1CCCO1 9598787 INKCGAYYLVSHQF-LJQANCHMSA-N 498.605 2.719 0 40 JFAB O=C(COC(=O)CN1C(=O)c2ccccc2C1=O)Nc1ccccc1C(=O)Nc1ccccc1 9633283 XCPWVUFINIABHA-UHFFFAOYSA-N 457.442 2.717 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1nnc(C2CC2)n1C 9818327 OMUZACAMCTULNE-UHFFFAOYSA-N 465.601 2.607 0 40 JFAB COCCCNC(=O)CCc1nnc2n(Cc3ccc(Cl)cc3)c(=O)c3ccccc3n12 9831479 DLBIMDNVIDNXRR-UHFFFAOYSA-N 453.930 2.831 0 40 JFAB CC(=O)Nc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC(C)C)s1 9911238 BCXXNZMBIAUXRF-UHFFFAOYSA-N 467.569 2.767 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)C)cc1C(=O)OCc1nc2ccccc2c(=O)n1Cc1ccco1 10899171 HORBLWRQQVUEMT-UHFFFAOYSA-N 481.530 2.954 0 40 JFAB CCCn1nc(C(=O)O[C@H](C)C(=O)c2ccc(NS(C)(=O)=O)cc2)c2ccccc2c1=O 12630950 MWLLJVYPZBKOFL-CQSZACIVSA-N 457.508 2.606 0 40 JFAB CCCCN(C(=O)CSCC(=O)Nc1ccc(C)cc1)c1c(N)n(CCCC)c(=O)[nH]c1=O 12850094 BLXYWRDQENNRAI-UHFFFAOYSA-N 475.615 2.732 0 40 JFAB CN(C)[C@@H](CNC(=O)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1)c1cccs1 12976597 TUAXKVRFXMPOQH-SFHVURJKSA-N 457.568 2.846 0 40 JFAB CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)N[C@H](CC(=O)O)c3ccccc3)CC2)c1 13427705 DFYDTIUCPJILOV-OAQYLSRUSA-N 458.536 2.622 0 40 JFAB COc1ccc(Cl)cc1N(CC(=O)NCCCN1CCOCC1)S(=O)(=O)c1ccc(C)cc1 13845145 PUPWWWBLEMDEMM-UHFFFAOYSA-N 496.029 2.691 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)C)cc1C(=O)Nc1ccc2nc(N3CCOCC3)sc2c1 14240528 HUEXGOKUKJJUAZ-UHFFFAOYSA-N 460.581 2.944 0 40 JFAB COc1cc(CCNC(=O)CN2C(=O)N[C@@](C)(c3ccc(F)cc3)C2=O)ccc1OC(F)F 14255360 PUDYMOYWILFHOD-QFIPXVFZSA-N 465.428 2.562 0 40 JFAB Cc1nc(COc2ccccc2C(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)no1 14774718 NQIHCUAUZVTPCW-UHFFFAOYSA-N 470.551 2.721 0 40 JFAB COCCn1c(N)c(N(Cc2ccccc2)C(=O)Cc2nc(-c3ccccc3)oc2C)c(=O)[nH]c1=O 14848095 NCHTZTBNUCCDEQ-UHFFFAOYSA-N 489.532 2.505 0 40 JFAB O=C(CCc1c[nH]c2ccccc12)OCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 16763853 QWQCZJLVBGDZJV-UHFFFAOYSA-N 458.536 2.744 0 40 JFAB O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1nnc(C2CCCCC2)s1 17206217 LINVRHPFWPMYES-UHFFFAOYSA-N 491.639 2.838 0 40 JFAB CCOc1ccc(S(=O)(=O)NCCC(=O)N2CCN(Cc3ccc(Cl)s3)CC2)cc1 18110943 IVUMVKHGGLSERT-UHFFFAOYSA-N 472.032 2.813 0 40 JFAB COc1cc(C(=O)Nc2ccccc2S(=O)(=O)N2CCC[C@@H]2OC(C)=O)cc(OC)c1OC 20310425 RCQRVOMFOIVTLL-FQEVSTJZSA-N 478.523 2.638 0 40 JFAB COc1ccc(OC)c(N2C[C@H](c3nc4ccccc4n3CCN3CCOCC3)CC2=O)c1 21171975 BENLPRGWXVWIIJ-GOSISDBHSA-N 450.539 2.906 0 40 JFAB COc1ccc(C)c2sc(N(CCN3CCOCC3)C(=O)c3cccc(S(C)(=O)=O)c3)nc12 22998711 STZMWJHWIRXOEQ-UHFFFAOYSA-N 489.619 2.996 0 40 JFAB O=C(Nc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)C1CCN(c2ccc3nncn3n2)CC1 23082949 VGJUVPUFXACBSG-UHFFFAOYSA-N 495.540 2.919 0 40 JFAB Cc1noc2nc(-c3ccccc3)cc(C(=O)NCCCN3CCN(c4ncccn4)CC3)c12 30645577 YTFQYASCTXRFMA-UHFFFAOYSA-N 457.538 2.930 0 40 JFAB O=C(C[C@H]1N=C(O)N(Cc2ccc3c(c2)OCO3)C1=O)N1CCC(c2nc3ccccc3[nH]2)CC1 36589710 JUWCGXBARLXSNC-LJQANCHMSA-N 475.505 2.713 0 40 JFAB COC(=O)c1cc(NC(=O)[C@@H]2CCN(S(C)(=O)=O)c3cc(C)ccc3O2)ccc1Cl 64988691 FXGOZRGSFDHXAY-SFHVURJKSA-N 452.916 2.991 0 40 JFAB CCOC(=O)C1=C(CN2CCC(C(=O)OCC)CC2)NC(=O)N[C@@H]1c1ccc(OCC)cc1 67287666 WGAGABKCUXQCEW-OAQYLSRUSA-N 459.543 2.532 0 40 JFAB CCc1cc(=O)[nH]c(-c2cccc(NC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3C)c2)n1 69949650 QKYVZMSVSKHEPN-UHFFFAOYSA-N 482.562 2.581 0 40 JFAB COc1ccc(/C=C2/SC(=O)N(CCNC(=O)CN3CCc4ccccc4C3)C2=O)cc1OC 97993239 HKYCPNPQZONTJZ-HYARGMPZSA-N 481.574 2.915 0 40 JFAB COc1cccc(C(=O)Oc2ccc(C(=O)COC(=O)CN3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)cc2)c1 100394637 VPRJRFJUXAFIPY-WDIJOQRFSA-N 491.496 2.671 0 40 JFAB COc1ccc(-c2noc(CN3N=N[C@H]4C(=O)N(c5cccc(Cl)c5)C(=O)[C@H]43)n2)c(OC)c1 101262718 FHFSBPLNQWRIJU-MSOLQXFVSA-N 468.857 2.901 0 40 JFAB Cc1ccccc1NC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1 106709571 RVCCTCRSHYLVPQ-STZFKDTASA-N 495.557 2.908 0 40 JFAB CCOC(=O)C1(C(=O)OCC)[C@@H](c2ccc3c(c2)OCO3)[C@H]1S(=O)(=O)c1ccc(C)cc1 218167016 XNFRXDBJEXUFMX-VQTJNVASSA-N 460.504 2.776 0 40 JFAB CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 222924715 ZOQSFPJQVHZKDK-JOCHJYFZSA-N 477.602 2.966 0 40 JFAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 223074644 VAFKKZWXZGTCLW-OAQYLSRUSA-N 488.654 2.941 0 40 JFAB CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O 223498061 YYFBYZLARDCMNO-HSZRJFAPSA-N 489.638 2.837 0 40 JFAB Cc1[nH]c(C)c([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCCO)c1I 223605315 GGDCNFKVFMYBNY-HZPDHXFCSA-N 456.353 2.986 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 223979179 HKSDSUJRXPJABU-LJQANCHMSA-N 475.611 2.631 0 40 JFAB C[C@@H]1CCCN(Cc2ccc(C(=O)NCCOc3ccc(S(=O)(=O)N(C)C)cc3)cc2)C1 224239538 IZPNKDLFHLVJQL-LJQANCHMSA-N 459.612 2.978 0 40 JFAB Cc1ccc(NC(=O)c2cccc(I)c2)cc1S(=O)(=O)N1CCN(C)CC1 224966172 CIOAEGJCMIKVNL-UHFFFAOYSA-N 499.374 2.788 0 40 JFAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(C)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 225541036 WPAZLRDFNXSWFK-NQIIRXRSSA-N 485.606 2.862 0 40 JFAB CN(C(=O)CCCn1c(C(F)(F)F)nc2ccccc21)[C@@H]1CC[C@@H](N2CCOCC2)[C@@H]1O 257323833 WMAHJAGKXLJWKD-QWFCFKBJSA-N 454.493 2.518 0 40 JFAB COc1cc(NS(=O)(=O)c2ccc(C)c(C(=O)N3CCOCC3)c2)c(OC)cc1Cl 408622850 NRRNNXUAADIDLR-UHFFFAOYSA-N 454.932 2.939 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccsc3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 408979361 BYJQWPYCBRJHSJ-QGCWPSNUSA-N 454.529 2.589 0 40 JFAB COc1cc([C@H](CC(=O)N[C@@H](c2ccccc2)c2ncn(C)n2)c2oc(C)cc(=O)c2O)ccc1O 524731042 IHPVLQIXBPDQOF-MBSDFSHPSA-N 490.516 2.924 0 40 JFAB biogenic CC(C)n1cnc(S(=O)(=O)N2CCC(N3CCN(c4ccc(C(F)(F)F)cn4)CC3)CC2)c1 618257137 SAMPHLUZTTZDBA-UHFFFAOYSA-N 486.564 2.853 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1 627788 BIGSHFZFFZPIRM-LJJBLSSYSA-N 492.553 2.732 0 40 JFAB Cc1c(CC(=O)NCC(=O)NCC(=O)O)c(=O)oc2c(C)c3occ(-c4ccc(F)cc4)c3cc12 2115415 YFUIKQBGRUCSNU-UHFFFAOYSA-N 480.448 2.822 0 40 JFAB biogenic CCc1cc(=O)oc2cc(OCC(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12 2131606 RVXNBVPPMWIQFM-HXUWFJFHSA-N 450.447 2.733 0 40 JFAB biogenic COC(=O)CN1C(=S)N(c2ccc(OC)cc2)C(=O)[C@@H]1CC(=O)Nc1ccc(Cl)cc1 2221834 ONDOPEHVVPWBDB-KRWDZBQOSA-N 461.927 2.853 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)cc1 2620322 JIVAKAMOESHSBU-UHFFFAOYSA-N 474.004 2.630 0 40 JFAB CCCn1nc(C(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c2ccccc2c1=O 3314132 YKNPWWARNCDDLQ-LDADJPATSA-N 466.563 2.565 0 40 JFAB O=C1CN(C(=O)COC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)c2ccccc2N1 3370086 XJNGRPVFWRINQS-UHFFFAOYSA-N 454.442 2.528 0 40 JFAB NC(=O)c1nsc(C(=O)N(Cc2cccnc2)[C@@H](C(=O)NC2CCCC2)c2ccc(F)cc2)c1N 6445129 JGSWIMSXYCVROG-HXUWFJFHSA-N 496.568 2.801 0 40 JFAB O=C(Cc1cccc2ccccc12)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1 8900563 CANOWDBVTICFSI-UHFFFAOYSA-N 495.601 2.879 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCC(=O)N[C@@H]3CCc4ccccc43)CC2)c1 9050660 GKRCWNCIQPUALK-JOCHJYFZSA-N 469.607 2.720 0 40 JFAB CSCC[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)N1CC(=O)Nc2ccccc21 9186294 SOJONBCNZGRPFU-KRWDZBQOSA-N 475.954 2.720 0 40 JFAB CN(CC(=O)N[C@@H](c1ccc(F)cc1)c1nccn1C)S(=O)(=O)c1ccc(Cl)cc1 9377770 YZLWMDVYJZHLOW-IBGZPJMESA-N 450.923 2.739 0 40 JFAB Cc1ccccc1CSC1=NCCN1C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 9381048 HILGPLKTQXPFQW-UHFFFAOYSA-N 459.593 2.761 0 40 JFAB Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)N(C)Cc2ccc3ccccc3c2)cc1C 9461783 XHTRTMUEXXIAMU-UHFFFAOYSA-N 453.564 2.510 0 40 JFAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)NC(=O)NCc1ccco1 9493726 ZXZMRJZQZUMECD-KRWDZBQOSA-N 459.503 2.974 0 40 JFAB COC(=O)c1sc(S(=O)(=O)N[C@@H](C)c2cc(OC)ccc2OC)c(C(=O)OC)c1C 9641775 QHNVHNFPDNAELH-NSHDSACASA-N 457.526 2.686 0 40 JFAB C[C@@H]1Cc2cc(C(=O)N3CCC(C(=O)Nc4ccc5c(c4)OCO5)CC3)ccc2N1S(C)(=O)=O 9642902 QWCDHQBQSXJHMB-OAHLLOKOSA-N 485.562 2.617 0 40 JFAB O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N1CC=C(c2ccccc2)CC1 9822929 SDEPNUPVWANYMG-UHFFFAOYSA-N 467.591 2.616 0 40 JFAB COc1cccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2ccncc2)c1 9973746 VJKJXKWVSNCNGO-SFTDATJTSA-N 494.456 2.573 0 40 JFAB NS(=O)(=O)c1ccc(CCNC(=O)CSc2ncc(-c3ccccc3)n2C2CC2)cc1 11263366 ZYNLBSUAROBNFU-UHFFFAOYSA-N 456.593 2.983 0 40 JFAB CCCn1c(COC(=O)c2cccc(F)c2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 12793123 ODYDLOHMZBTRFQ-UHFFFAOYSA-N 461.515 2.963 0 40 JFAB CSCc1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)c1 12816649 IXQQRNRBZYNCIF-UHFFFAOYSA-N 462.593 2.858 0 40 JFAB COc1ccc(Br)cc1CN(C)C(=O)CN(C)S(=O)(=O)c1ccc(F)cc1 12973086 PUUMMJBDERIEMR-UHFFFAOYSA-N 459.337 2.876 0 40 JFAB CCOC(=O)c1[nH]c(C)c(C(=O)N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)c1C 12998376 IFMWMWUNXAVSBN-UHFFFAOYSA-N 453.948 2.608 0 40 JFAB NC(=O)N[C@@H](CC(=O)OCC(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2)c1ccc(Cl)cc1 13027227 FHXYHDSXGDVJEI-KGASDJBWSA-N 476.961 2.777 0 40 JFAB C[C@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 13110069 SCOVJVVBRFVQFM-AWEZNQCLSA-N 478.625 2.687 0 40 JFAB CC(=O)N[C@H](Cc1ccccc1)C(=O)NC1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 13565580 JJZOYTFNIKKUTJ-RUZDIDTESA-N 479.602 2.857 0 40 JFAB CCOc1cc([C@H]2N(C(=O)N3CCOCC3)CCN2S(=O)(=O)c2ccc(C)cc2)ccc1OC 13838157 WGQDEKFKOJBMNS-QHCPKHFHSA-N 489.594 2.860 0 40 JFAB CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cn1c(=O)n(C)c2ccccc21 14111032 NHCGRLRJYDQKBK-UHFFFAOYSA-N 486.594 2.941 0 40 JFAB CCCCOC(=O)c1ccc(NC(=O)Cc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)cc1 14862309 FIXWQVZCYWBNOF-UHFFFAOYSA-N 490.578 2.854 0 40 JFAB CC[C@H](C(=O)O[C@H](C)C(=O)N1CC(=O)Nc2ccccc21)n1nnc(-c2ccc(Cl)cc2)n1 16289143 VVZOLJWWMZBBBT-CXAGYDPISA-N 468.901 2.862 0 40 JFAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCc2nnnn2-c2ccccc2)cc1 17537929 KTJWMOULSYIHBI-UHFFFAOYSA-N 479.518 2.853 0 40 JFAB Cc1ccc(S(=O)(=O)N[C@H](C(=O)NC[C@H](c2ccc(F)cc2)N2CCOCC2)C(C)C)cc1 18046646 SVZYQNOCEDITTD-PKTZIBPZSA-N 477.602 2.627 0 40 JFAB S=C(NCCCN1CCN(CCCNC(=S)NCc2ccccc2)CC1)NCc1ccccc1 19690759 MMNXONGRZVKUKW-UHFFFAOYSA-N 498.766 2.713 0 40 JFAB COc1ccc([C@H](C)NC(=O)c2cc(OC)c(OC)cc2N(C)S(C)(=O)=O)cc1OC 20030146 SVZGZEHCGFAGPH-ZDUSSCGKSA-N 452.529 2.608 0 40 JFAB COc1ccc(S[C@@H](C)C(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)cc1 20040842 WPBPTMBFXZHGNF-HNNXBMFYSA-N 466.581 2.844 0 40 JFAB COc1ccc(CNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3F)CC2)cc1OC 20044953 LBPDLJKCJYBFSJ-UHFFFAOYSA-N 450.532 2.701 0 40 JFAB COc1c2c(cc3c1[C@H](c1c(O)n(-c4cccc5ccccc45)c(=O)[nH]c1=O)N(C)CC3)OCO2 20411719 BDIJMHITTWIUTE-OAQYLSRUSA-N 473.485 2.699 0 40 JFAB biogenic COCCC(=O)N[C@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)N3CCC[C@@H]3COC)[C@H](O)[C@H]2[C@@H]1C 20467108 UHFKRQWXMSOFQO-AFYWXGGBSA-N 452.636 2.605 0 40 JFAB biogenic,in-vitro COc1cc2oc(=O)c(CC(=O)NCC3(N4CCN(C)CC4)CCCCC3)c(C)c2cc1OC 20677973 DMOVWNRZHFQCSR-UHFFFAOYSA-N 471.598 2.728 0 40 JFAB Cc1cc(C(=O)COC(=O)CNC2=NS(=O)(=O)c3ccccc32)c(C)n1CCc1ccccc1 20976611 WMMIEROUESMTMY-UHFFFAOYSA-N 479.558 2.812 0 40 JFAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCCCn2ccnc2)cc1C 22247473 NXRKHBDNAFVETC-JOCHJYFZSA-N 470.595 2.686 0 40 JFAB COc1ccc(S(=O)(=O)N(C)CCCC(=O)N2CCC[C@H]2c2nnc3ccccn23)cc1 22981513 MKQHLYZKHRRXMF-IBGZPJMESA-N 457.556 2.502 0 40 JFAB CC(=O)c1ccc(N2CCN(CN3C(=O)N[C@@](C)(c4ccc5c(c4)OCCCO5)C3=O)CC2)c(F)c1 23873381 AVPCBKDGYQEMCW-SANMLTNESA-N 496.539 2.736 0 40 JFAB O=C(NCC(=O)N1CCC(NC(=O)c2ccc(F)cc2)CC1)c1cccc(Br)c1 25214440 DRPVXBVEUBNQFX-UHFFFAOYSA-N 462.319 2.739 0 40 JFAB O=C(CCn1cnc2sc3c(c2c1=O)CCCC3)Nc1ccc(-n2ncc3c(=O)[nH]cnc32)cc1 29674961 KJPAPCITRWWDDH-UHFFFAOYSA-N 487.545 2.788 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCN(CN3C(=O)N[C@](C)(c4ccc5c(c4)CCC5)C3=O)CC2)cc1 35392620 PDNOKRKYRFYOBR-AREMUKBSSA-N 496.633 2.605 0 40 JFAB COC(=O)c1cc(S(=O)(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)ccc1O 36393423 RVZIEDOWZIQYDN-UHFFFAOYSA-N 482.580 2.853 0 40 JFAB CS(=O)(=O)N1CCC(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)CC1 36394716 KWYVKNHVMAWGCO-UHFFFAOYSA-N 450.870 2.698 0 40 JFAB NC(=O)Cn1c(SCC(=O)Nc2ccc(I)cc2)nnc1-c1cccs1 40039741 XRJZRNHGHCUMHN-UHFFFAOYSA-N 499.359 2.827 0 40 JFAB COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=S)NC(=O)c2cccc(C)c2OC)c1 57313753 WVSHJKCQOJPZTN-UHFFFAOYSA-N 456.568 2.669 0 40 JFAB CCOC(=O)C1=C(CN2CCC(N3CCCCC3)CC2)NC(=O)N[C@@H]1c1ccc(OC)cc1 57478330 QWCILOHRBPUKTQ-HSZRJFAPSA-N 456.587 2.817 0 40 JFAB CCOC(=O)c1ccc(N2CCN(C(=O)N[C@H](C)c3ccc(OCC(=O)NC4CC4)cc3)CC2)nc1 62588339 QKMBRWACSRKBDM-GOSISDBHSA-N 495.580 2.509 0 40 JFAB COc1ccccc1CNC(=O)Cn1cccc(-c2nc(-c3ccc(OC)c(OC)c3)no2)c1=O 64998810 UFZGNYGXTWQGEN-UHFFFAOYSA-N 476.489 2.908 0 40 JFAB CCOc1cc(C(=O)NS(=O)(=O)N2CCCCCCC2)ccc1OCC(=O)N1CCCCC1 65536548 JDLAQLCZIWLCMG-UHFFFAOYSA-N 481.615 2.717 0 40 JFAB CCOc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1cccs1)C(C(=O)OCCOC)=C(C)N=2 102839510 YTTNQOGTEINCAD-LUDQZLGDSA-N 484.599 2.885 0 40 JFAB COC(=O)[C@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C/c3ccc(OC(C)C)cc3)c(=O)n12 105397015 LSTRBEJFPJHQQQ-PEPXGQHKSA-N 464.543 2.646 0 40 JFAB COc1ccc(OC)c([C@H](C)NC(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)c1 223063049 SEOUUXRNFGVSGY-HNNXBMFYSA-N 464.540 2.856 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 223652340 SOSYOMSGKXIJAD-FQEVSTJZSA-N 459.612 2.931 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 224726973 KIVRENLXRVOYCL-FQEVSTJZSA-N 474.627 2.551 0 40 JFAB CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 225049907 DADQPCHXJOTPAE-FQEVSTJZSA-N 459.612 2.747 0 40 JFAB COc1ccc2c(c1)CCN(C(=O)CN1CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC1)C2 239807988 KEBALTWKHVUDKK-UHFFFAOYSA-N 512.610 2.647 0 40 JFAB CC(C)(NC(=O)Cc1cccc(F)c1)C(=O)N1CCOC[C@H](Cc2cccn3nccc23)C1 257261042 LFMHZSYCWNLFCD-LJQANCHMSA-N 452.530 2.628 0 40 JFAB COc1ccccc1N(CC(=O)N(Cc1ccccc1C)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O 260707305 BGDHKQLCQSPZMJ-LJQANCHMSA-N 475.611 2.712 0 40 JFAB C[C@H](O)CNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cc(Cl)cc(Cl)c3)cc2)C1 408583394 ZPYAIZBZDNLESL-KBPBESRZSA-N 480.348 2.861 0 40 JFAB COc1ccc(CN(C)C[C@]2(O)CCN(Cc3ccc(OCC(=O)N4CCCC4)cc3)C2)cc1 585269832 LUJVPZROPXOSTN-HHHXNRCGSA-N 467.610 2.765 0 40 JFAB CCCNC(=O)c1ccc(NS(=O)(=O)c2sc(C(=O)OC)c(C)c2C(=O)OC)cc1 603984095 UTZMJEVCTHTHAM-UHFFFAOYSA-N 454.526 2.570 0 40 JFAB CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3cncnc3C)CCO2)C1=O 643557618 VDBHCOJLOHVDEG-RUZDIDTESA-N 452.555 2.650 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC(C)=O)c(=O)n2[C@@H]1c1ccc(OC)cc1 631362 SKKHXAXXJHVDAF-LJJBLSSYSA-N 492.553 2.732 0 40 JFAB COc1cc(OC)c(NC(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)cc1Cl 2640868 SOFNMCQYFGUTRN-UHFFFAOYSA-N 460.961 2.621 0 40 JFAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@H]1SC(C)(C)[C@H]2C(=O)O 3830845 UIOFUWFRIANQPC-CPUCHLNUSA-N 453.879 2.688 0 40 JFAB biogenic,in-vitro COc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCC3)Cc3ccc(F)cc3)n2)cc1 7060682 IIUQRUOXZFPJPP-UHFFFAOYSA-N 466.517 2.575 0 40 JFAB O=C(c1cc(Cl)c2c(c1)OCO2)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 9052808 OBIYPOJZHOVYCO-UHFFFAOYSA-N 487.759 2.978 0 40 JFAB COc1cccc(Nc2nnc(SCC(=O)NN3C(=O)NC4(CCCCC4)C3=O)s2)c1 9364478 JBQPHYJKOYZQBB-UHFFFAOYSA-N 462.557 2.668 0 40 JFAB CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(C(=O)OC)cc3)C2)cc1 9525952 VYBDLEADDWHYLK-SFHVURJKSA-N 482.489 2.575 0 40 JFAB COc1cc([C@H]2NC(=S)NC(C)=C2C(=O)N(C)C)ccc1OS(=O)(=O)c1cc(C)ccc1C 9561917 RVAZNRPRENYJKT-OAQYLSRUSA-N 489.619 2.961 0 40 JFAB COc1ccc([C@H]2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)CCCC(=O)O)cc1 9673712 JTBMWVCJQQBAIJ-HXUWFJFHSA-N 459.524 2.999 0 40 JFAB Cc1ccc(NC(=O)CCC(=O)N2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)c(O)c1 9744859 KHKIQIZXPKZCGY-UHFFFAOYSA-N 459.568 2.569 0 40 JFAB COc1cccc(CNC(=O)C(=O)NCC[C@H]2CCCCN2S(=O)(=O)c2ccc(F)c(C)c2)c1 9748514 VBJSSAKJMIMJSB-LJQANCHMSA-N 491.585 2.509 0 40 JFAB CCN(CC)c1ccc(NS(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2)c(C)c1 11906413 SWGAABMXUNRJDB-UHFFFAOYSA-N 451.570 2.709 0 40 JFAB CS(=O)(=O)NCCc1ccc(C(=O)CSc2ncnc3c2cnn3-c2ccccc2)s1 12812968 QERMNBGVBLDTOQ-UHFFFAOYSA-N 473.605 2.944 0 40 JFAB COC(=O)c1cccc2c1CCCN2C(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)cc1 12919261 YCEALYPQURMREG-IAGOWNOFSA-N 472.563 2.864 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)Nc3ccccc3C(C)=O)CC2)cc1 12997782 ZJDOLHKDWNVSEM-QGZVFWFLSA-N 488.562 2.869 0 40 JFAB C[C@H]1CCc2c(sc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCOCC4)c3)c2C(N)=O)C1 13072625 VNMWAHWBYVIBCR-LBPRGKRZSA-N 498.026 2.898 0 40 JFAB Cn1c(=O)c(C(=O)CNC(c2ccccc2)c2ccccc2)c(N)n(Cc2ccccc2)c1=O 14014738 ATMATRBJAHBPSK-UHFFFAOYSA-N 454.530 2.739 0 40 JFAB Cc1ccc(NC(=O)CSc2nnc(-c3ccoc3C)o2)cc1S(=O)(=O)N1CCOCC1 14181091 UNOWBIUOGCRWSA-UHFFFAOYSA-N 478.552 2.698 0 40 JFAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(Br)cc3F)c2)CC1 15007995 ZMSOVNHNXFIPLB-UHFFFAOYSA-N 484.347 2.693 0 40 JFAB O=C(Cc1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2cc3c4c(c2)CCC(=O)N4CCC3)CC1 15779802 ZHYWCJJXOBIYQY-UHFFFAOYSA-N 488.009 2.641 0 40 JFAB Cc1ccc(S(=O)(=O)Nc2nc(CCC(=O)N3CCN(c4ccccn4)CC3)cs2)cc1 16848637 GQRMZUKIXJJPNW-UHFFFAOYSA-N 471.608 2.929 0 40 JFAB Cc1c(C)c(C)c(S(=O)(=O)N2CCN(C(=O)Cn3c(=O)oc4ccccc43)CC2)c(C)c1C 18013476 QVUOTMIAEDMTPA-UHFFFAOYSA-N 471.579 2.670 0 40 JFAB CCOC(=O)C1=C(COC(=O)/C=C/c2cc(OC)ccc2OC)NC(=O)N[C@@H]1c1ccco1 18193733 HGFUEEHLWAHBBY-TYOLEZHBSA-N 456.451 2.725 0 40 JFAB CCOC(=O)C1CCN(C(=O)NCCCCCCNC(=O)N2CCC(C(=O)OCC)CC2)CC1 19075034 NRCTVWBFQFGUNA-UHFFFAOYSA-N 482.622 2.516 0 40 JFAB O=C(CN1CCOCC1)Nc1ccc(NC(=O)c2ccc(CSc3ncn[nH]3)cc2)cc1 22384317 BELSPBNCNHCICI-UHFFFAOYSA-N 452.540 2.620 0 40 JFAB O=C([C@@H]1COc2ccccc2O1)N1CCN([C@@H]2CC(=O)N(c3cc(Cl)cc(Cl)c3)C2=O)CC1 22748282 FLFHCZZAFBFTLF-XLIONFOSSA-N 490.343 2.610 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)Nc3cccc(NC(C)=O)c3)CC2=O)cc1 23120502 VRIZFFKBNZIULW-QGZVFWFLSA-N 472.567 2.667 0 40 JFAB COCCn1c(N)c(N(Cc2ccccc2)C(=O)c2cc(Br)ccc2F)c(=O)[nH]c1=O 24005801 VTSFSEUUWCGYJB-UHFFFAOYSA-N 491.317 2.514 0 40 JFAB Cc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)C(=S)NCCCN3CCOCC3)cc2c1 26099646 ZUUSHCSOQJVUCT-UHFFFAOYSA-N 465.623 2.831 0 40 JFAB O=C(CSc1nnc(N2CCOCC2)n1-c1ccccc1)NCc1cccc(NC(=O)C2CC2)c1 26747692 VYNLDXGRJIMEOF-UHFFFAOYSA-N 492.605 2.861 0 40 JFAB CN(C1CCCCC1)S(=O)(=O)c1ccccc1NC(=O)CSc1nnc(N)n1C1CC1 31453860 PWCVYUAKAMPHJW-UHFFFAOYSA-N 464.617 2.879 0 40 JFAB C[C@H]1CCc2c(sc(NC(=O)[C@@H]3COc4ccccc4O3)c2C(=O)N[C@H]2CCS(=O)(=O)C2)C1 33659704 PZMQVYFLDMXNGZ-DEYYWGMASA-N 490.603 2.568 0 40 JFAB COc1cc([C@H]2CC(=O)N=C3NC=NN32)ccc1OCC(=O)Nc1ccc(Br)cc1C 38186025 JWBYLOQVHYOGIL-MRXNPFEDSA-N 486.326 2.960 0 40 JFAB CCOC(=O)C1=C(CN2CCN(C(=O)OC(C)(C)C)CC2)NC(=O)N[C@H]1c1ccccc1OCC 67689745 WEBSFLMBJOKJSD-NRFANRHFSA-N 488.585 2.809 0 40 JFAB Cc1ccc(NC(=O)CCNS(=O)(=O)c2ccc(C)c(N(C)S(C)(=O)=O)c2C)c(C)c1 95116977 WPLFSDTZYXZGDX-UHFFFAOYSA-N 467.613 2.623 0 40 JFAB COc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2[C@H]2[C@H]3C(=O)N(c4ccccc4OC)C(=O)[C@@H]3[C@H]12 100088143 RRIOTUWEOZDUOK-LUWGSVHFSA-N 484.508 2.677 0 40 JFAB O=C(CN1N=N[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]21)Nc1cc(F)ccc1F 101165720 LCYOPIJCGPQTQP-HOTGVXAUSA-N 464.226 2.659 0 40 JFAB O=C1C[C@H](N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)C(=O)N1Cc1ccccc1 103292944 NZLSFOBVTSERCY-IBGZPJMESA-N 482.389 2.627 0 40 JFAB CN(C)S(=O)(=O)c1ccc(OCC(=O)NCCNc2ccnc3cc(Cl)ccc23)cc1 222758325 GWEIWGOBWULHGK-UHFFFAOYSA-N 462.959 2.746 0 40 JFAB CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 222916410 HSIQZKAFKCYRQG-HSZRJFAPSA-N 489.638 2.836 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O 222960244 DRRWCXMJSANRPP-HXUWFJFHSA-N 475.611 2.795 0 40 JFAB Cc1ccccc1N(CCCC(=O)NCc1ccc(CN2CCCC2=O)cc1)S(C)(=O)=O 223081169 VJWUDHXQRTVPFK-UHFFFAOYSA-N 457.596 2.980 0 40 JFAB COc1ccc2cc(S(=O)(=O)Nc3ccc(C)c(S(=O)(=O)N4CCN(C)CC4)c3)ccc2c1 223163545 YMIYRKDQOODTFO-UHFFFAOYSA-N 489.619 2.894 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 223982481 ZSYVICYNCDNSGI-QGZVFWFLSA-N 496.029 2.976 0 40 JFAB COc1ccc(OC)c([C@@H](C)NC(=O)CCc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)c1 225462011 AOLCDOXMBKOMSY-QGZVFWFLSA-N 492.594 2.543 0 40 JFAB CCN(CC(=O)NCCSc1nc(-c2ccccc2)n[nH]1)S(=O)(=O)c1cc(C)ccc1OC 226055530 CCAJBTVKJOUMEV-UHFFFAOYSA-N 489.623 2.708 0 40 JFAB Cc1cc(Nc2cc(N3CCN(C)CC3)nc(C[C@@H]3CCN(C(=O)c4ccccc4)C3)n2)[nH]n1 257269611 MQRHILUEQSIISE-IBGZPJMESA-N 460.586 2.708 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1ccc(O[C@@H](C)C(=O)NC(C)C)cc1 408602761 IWHLQROAUNKCTC-AWEZNQCLSA-N 480.539 2.583 0 40 JFAB Cc1cc(NC(=O)COC(=O)CN2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc(C)c1Br 408658673 LMIMZDOOBPXOQC-DSIZOQBWSA-N 463.328 2.579 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3O)c(=O)n2[C@@H]1c1ccccc1OCC 408738010 HVEJUDWLOJGAPY-FBHQFGEZSA-N 464.543 2.903 0 40 JFAB CCCNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(I)cc1 408992896 UXLREFGALPBJSS-KRWDZBQOSA-N 472.348 2.707 0 40 JFAB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3ccc(OC(C)=O)c(OC)c3)c2=O)=N1 409050626 XXLARDMGCCJASF-CVGPFBNFSA-N 492.553 2.732 0 40 JFAB COC(=O)C[C@@H](c1ccc(OCc2nccn2C)cc1)c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O 604418609 GRMXYBUEDDOQLU-NRFANRHFSA-N 491.548 2.836 0 40 JFAB O=C(c1ccccc1)N1CCCN(C(=O)c2cc(I)ccc2O)CC1 1136165606 GBOQMDPTDKKYOM-UHFFFAOYSA-N 450.276 2.985 0 40 JFAB CNCCOc1cc(Cl)ccc1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C 2037879717 MHBVEOXENANRAM-FPOVZHCZSA-N 475.973 2.505 0 40 JFAB COc1ccc(S(=O)(=O)N(CC(=O)NC[C@@H]2CCCO2)c2cc(C)cc(C)c2)cc1OC 886979 WBFCADBWFLLUBT-IBGZPJMESA-N 462.568 2.811 0 40 JFAB Cc1cc(C)c2cc(CN(C[C@@H]3COCCO3)S(=O)(=O)c3ccc(F)cc3)c(=O)[nH]c2c1 1335299 DDHOHUHWMHDBSG-LJQANCHMSA-N 460.527 2.890 0 40 JFAB CCC[C@H](C(=O)NCc1ccc(OC)cc1)N(Cc1ccco1)C(=O)c1snc(C(N)=O)c1N 4399956 BEBXDEUGDCSONT-QGZVFWFLSA-N 485.566 2.553 0 40 JFAB CCOC(=O)Cn1nnnc1CN(Cc1ccccc1)Cc1cc2cc(CC)ccc2[nH]c1=O 8586337 NASXXXSLYNPCMT-UHFFFAOYSA-N 460.538 2.843 0 40 JFAB CCOc1ccc(CCNS(=O)(=O)c2c(C)nc3sc(C)cn3c2=O)cc1OCC 8589424 IBNQAEKHOGYYRU-UHFFFAOYSA-N 451.570 2.691 0 40 JFAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(CN1C(=O)NC3(CCN(C)CC3)C1=O)CC2 8851293 NKWZZILITHMNDQ-OAQYLSRUSA-N 470.595 2.687 0 40 JFAB COc1ccc(NS(=O)(=O)c2cccc(NC(=O)Cc3n[nH]c(=O)c4ccccc34)c2)cc1 9116255 UKAQYRUTEJBUFU-UHFFFAOYSA-N 464.503 2.914 0 40 JFAB Cc1nnc2sc(-c3ccc(CNC(=S)NC(=O)c4ccc5c(c4)OCCO5)cc3)nn12 9142339 QEWRURFOQNYVEK-UHFFFAOYSA-N 466.548 2.737 0 40 JFAB O=C(Cc1ccccc1F)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(F)(F)F 9493599 UJAUFEYBTXYSRL-UHFFFAOYSA-N 476.448 2.969 0 40 JFAB CCC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N(C)CC(=O)Nc2ccccc2CC)C1=O 9508433 LUFJEKULCAETFF-VWLOTQADSA-N 450.539 2.893 0 40 JFAB COc1ccc(-c2nc3scc(CCNC(=O)C(=O)Nc4cccc(OC)c4)n3n2)cc1 9568983 PINCHEZFNYLXSJ-UHFFFAOYSA-N 451.508 2.772 0 40 JFAB Cn1c(=O)c2c(nc3n2CC(c2ccc(Cl)cc2)=NN3Cc2ccc(F)cc2)n(C)c1=O 9707491 PFPDWEJZBXCIPP-UHFFFAOYSA-N 452.877 2.651 0 40 JFAB CCCCc1ccc(-n2c(C)c(C)n3c4c(=O)n(CC(=O)OCC)c(=O)n(C)c4nc23)cc1 9713013 BJQXMDLBTGVFEY-UHFFFAOYSA-N 451.527 2.661 0 40 JFAB COc1cc(C(=O)NCC(=O)N2CCC[C@@H](c3nc4ccccc4[nH]3)C2)cc(OC)c1OC 10544821 SBVXFQQWSPHYSG-OAHLLOKOSA-N 452.511 2.725 0 40 JFAB CCOc1ccc(NC(=O)CCNS(=O)(=O)c2ccc(C)cc2)cc1S(=O)(=O)N(CC)CC 12697487 PSWXEVUDOUEGMR-UHFFFAOYSA-N 497.639 2.731 0 40 JFAB NC(=O)c1nsc(C(=O)N(c2ccccc2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2cccs2)c1N 12711167 CQBKQTNTHHFVDQ-KBXCAEBGSA-N 485.591 2.569 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@@H](C(=O)NC3CC3)c3ccccc3)CC2)cc1 12809225 BROVCKNAEMWJQF-JOCHJYFZSA-N 456.564 2.959 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)NC[C@H](c3ccco3)N3CCCC3)cc2)C[C@@H](C)O1 13115580 ZMPKBVRJMGQVAN-LVCYWYKZSA-N 461.584 2.644 0 40 JFAB CC[C@H](C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1ccccc1F 13502819 JZNVJYKVCDMQBU-HXUWFJFHSA-N 473.526 2.825 0 40 JFAB CCCCN1C(=O)[C@@H]2[C@@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O 13575984 KMFKLIKUWOSGJH-MTXNFPGFSA-N 498.377 2.918 0 40 JFAB NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1OCc1cc2c(cc1Br)OCCO2 14116756 SAAHHNCMYQIRHV-UHFFFAOYSA-N 497.367 2.683 0 40 JFAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1C(=O)c2ccccc2C1=O 15327424 NMAQRNMKULVLIS-UHFFFAOYSA-N 453.495 2.555 0 40 JFAB CCCc1cc(=O)[nH]c(SCC(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2C)n1 16046447 IIXYQVWALSMJCR-UHFFFAOYSA-N 452.602 2.792 0 40 JFAB CC[C@@]1(C)NC(=O)N(NC(=O)CSc2nc3ccccc3c(=O)n2-c2cc(C)ccc2C)C1=O 19019147 UDOHQMZMPQOBCA-XMMPIXPASA-N 479.562 2.846 0 40 JFAB CCN1CCN(C(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccccc2)CC1 19856487 UESIVZZVACCGGE-UHFFFAOYSA-N 466.401 2.809 0 40 JFAB O=C(O)C[C@@H]1CCN(C(=O)Cc2ccccc2)C[C@@H]1CCN1CCN(c2ccccn2)CC1 20463381 SRPDMIYWLBYDAN-GOTSBHOMSA-N 450.583 2.776 0 40 JFAB biogenic,in-vitro COc1ccc(S(=O)(=O)N2CCOCC2)c(C(=O)OCC(=O)c2ccc(Br)cc2)c1 22079526 GEYHCMQLPHBKJS-UHFFFAOYSA-N 498.351 2.518 0 40 JFAB Cc1ccc2c(COc3ccc(S(=O)(=O)N4CCCC4)cc3C(N)=O)cc(=O)oc2c1C 22457386 XQKKINPCQOKHSP-UHFFFAOYSA-N 456.520 2.872 0 40 JFAB CC[C@H](Oc1cccc(OC)c1)C(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1 22527789 UMAPBBPNTCMNHP-IBGZPJMESA-N 464.540 2.521 0 40 JFAB CCOc1cc2c(cc1CNC(=O)CN1C(=O)N[C@](C)(c3ccc(F)c(F)c3)C1=O)O[C@H](C)C2 23866823 VMZCITWJLOWFKI-YEBMWUKDSA-N 473.476 2.770 0 40 JFAB CCOC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)CC2)CC1 26109147 OENWLHGVIXGYCR-UHFFFAOYSA-N 492.425 2.836 0 40 JFAB COC(=O)c1ccc(NC(=O)CSc2nn3c(=O)c(-c4ccc(F)cc4)nnc3s2)cc1 27526481 KFNOUVWXYCYMTJ-UHFFFAOYSA-N 471.495 2.870 0 40 JFAB CC[C@H](C(=O)Nc1cc(S(=O)(=O)NC(C)C)ccc1OC)N(c1ccccc1)S(C)(=O)=O 30849046 UHQDPTPMTJWYNE-LJQANCHMSA-N 483.612 2.565 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)[C@@H]3CCCN(C(=O)c4cccs4)C3)CC2)c1 32755015 IKVCHDQHSGINKT-LJQANCHMSA-N 475.636 2.750 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCN(Cc3ccccc3)C2)cc1 35311639 SVQRZLLWTBAYCP-UHFFFAOYSA-N 451.614 2.571 0 40 JFAB CCn1c(CN2Cc3ccccc3C[C@H]2C(N)=O)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 35361598 FROZAFYPMHQBCE-QHCPKHFHSA-N 481.622 2.643 0 40 JFAB Cc1cc(NC(=O)CSc2nnc(N3CCN(C(=O)Cc4ccc(F)cc4)CC3)s2)no1 35597065 ILIAKUJVFDYGNC-UHFFFAOYSA-N 476.559 2.596 0 40 JFAB CCOc1ccccc1[C@@H]1NC(=O)NC(CN2CCN(c3ccccc3OC)CC2)=C1C(=O)OC 57415743 GKBFPGMBAOFASV-DEOSSOPVSA-N 480.565 2.697 0 40 JFAB CCOC(=O)C1CCN([C@H](c2cc3c(C)cc(C)cc3[nH]c2=O)c2nnnn2C[C@@H]2CCCO2)CC1 57589909 UUOMRKLIGCPSKJ-WMZHIEFXSA-N 494.596 2.675 0 40 JFAB O=C(c1ccc[nH]c1=O)N1CCCN(Cn2nc3c(Cl)cc(Cl)cn3c2=S)CC1 58438086 GRFGEQUKJLEFDS-UHFFFAOYSA-N 453.355 2.666 0 40 JFAB COc1cccc(-n2cc(CNC(=O)CCCN3C(=O)c4ccccc4N4C(=O)CC[C@]34C)nn2)c1 62580373 SVBGGLIRFSVSBM-AREMUKBSSA-N 488.548 2.671 0 40 JFAB Cn1c(CN2CCCCCC2)cc(=O)c(O)c1CN1CCN(CCOc2ccccc2)CC1 95476902 FIFZZSQOCNCHLR-UHFFFAOYSA-N 454.615 2.664 0 40 JFAB CCc1cccc(C)c1NC(=O)CSc1nnc([C@@H](CO)NC(=O)c2ccc(OC)cc2)n1C 108160791 IYSSHKACNIAZFE-LJQANCHMSA-N 483.594 2.889 0 40 JFAB CCn1c(CNC(=O)c2cccc([N+](=O)[O-])c2)nnc1SCC(=O)Nc1ccc(C(=O)O)cc1 145775257 RFABFXAJBUDKGS-UHFFFAOYSA-N 484.494 2.565 0 40 JFAB O=C(O)CCCN1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5ccc(F)cc5)[C@H]34)[C@@H]2C1=O 217613174 PTVVBLNROMZEGB-KUYNZFOUSA-N 488.562 2.914 0 40 JFAB COc1ccc(CCNc2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2C(=O)O)cc1OC 217633391 LBIUIOZHEUJWPA-MRXNPFEDSA-N 464.540 2.514 0 40 JFAB CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 223266277 VWQZNXDUASBTEG-IBGZPJMESA-N 492.617 2.772 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 224304069 RUIYYOPRVWXIOV-LJQANCHMSA-N 491.997 2.818 0 40 JFAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3ccc(F)cc3)Oc3ccccc32)cc1 224515849 VIUDEPNZYDYQND-QHCPKHFHSA-N 486.521 2.986 0 40 JFAB CS(=O)(=O)N(CC(=O)Nc1ccc(N2CCOCC2)cc1)c1cccc(Br)c1 224987113 DXGZPGMMNBUZLO-UHFFFAOYSA-N 468.373 2.690 0 40 JFAB COc1cccc(-c2noc(CN(C)C(=O)CCCN(c3cccc(OC)c3)S(C)(=O)=O)n2)c1 225243146 PBYWBIWJRXXJDG-UHFFFAOYSA-N 488.566 2.959 0 40 JFAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 225485784 FQQBFFNZGGFSGV-GHTZIAJQSA-N 485.606 2.943 0 40 JFAB COc1ccc(-c2cnc(N)nc2[C@H]2CCCN(C(=O)c3ccnc(N4CCOCC4)c3)C2)cc1 257263992 LSJVNPLZEUZELL-FQEVSTJZSA-N 474.565 2.986 0 40 JFAB Cc1ccc(Cl)cc1N(CC(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1)S(C)(=O)=O 408613229 VXPCOTZFRLCKAI-KRWDZBQOSA-N 479.986 2.962 0 40 JFAB OC1(CN2CCOC[C@](O)(COc3ccc(Cl)cc3)C2)CCN(c2cccc(F)c2)CC1 585282620 LTUYSDFERISJFS-DEOSSOPVSA-N 464.965 2.953 0 40 JFAB NC(=O)C[C@]1(COc2ccc(Cl)cc2)CN(C(=O)CCn2ncc3ccccc32)CCO1 585285655 LXJJADSVYUWMQE-HSZRJFAPSA-N 456.930 2.632 0 40 JFAB CCOC(=O)c1c(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)sc(C)c1C 3167453 MIOHUFGJSRBKCS-UHFFFAOYSA-N 470.544 2.954 0 40 JFAB Cc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)C[C@@]34CC[C@@H](CC3=O)C4(C)C)cc2)no1 3315625 OMWSPKIUTXZXHR-XOBRGWDASA-N 467.569 2.921 0 40 JFAB Cc1ccnc(NC(=O)CCCCCNS(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1 8720329 PADUVRCDQFHVSY-UHFFFAOYSA-N 494.639 2.652 0 40 JFAB CCOc1ccc(-c2nnc(SCC(=O)N(C)CC(=O)Nc3ccc(C)cc3)n2N)cc1 8768720 SKCDIRWFHAZLBE-UHFFFAOYSA-N 454.556 2.555 0 40 JFAB CC(=O)[C@H](Cc1ccccc1)NC(=O)CSc1nnc([C@@H]2COc3ccccc3O2)n1C 8936545 FWQGNJBGZOVWMF-PXNSSMCTSA-N 452.536 2.736 0 40 JFAB CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(OC)cc2)C1)C(=O)NC1CCCC1 9135183 BBFBGYIOISFEIR-HMFYCAOWSA-N 479.643 2.686 0 40 JFAB O=C(c1ccccc1NS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCCC1 9203678 NREYFJBCVCXEGO-UHFFFAOYSA-N 463.581 2.508 0 40 JFAB COCCN(C(=O)COc1ccc2oc3ccccc3c2c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 9507291 JZMCMFVFZICKEV-UHFFFAOYSA-N 480.521 2.733 0 40 JFAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)CCN3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc2)C1 9587574 CFLWWCRRGAVBEO-DGQTTZFYSA-N 473.595 2.633 0 40 JFAB COc1ccc(OC)c2sc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)nc12 9604165 PQKCFLXVCUTCJS-UHFFFAOYSA-N 492.623 2.772 0 40 JFAB O=C(CSc1nnc(-c2cccs2)o1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 9952906 RJYPCUSLKGWDOQ-UHFFFAOYSA-N 490.632 2.912 0 40 JFAB COC(=O)C1=C(C(=O)c2ccc(Cl)cc2)[C@H](c2ccc(OC)cc2OC)n2nnnc2N1 10231954 AWLOJLBGLHUEBV-SFHVURJKSA-N 455.858 2.669 0 40 JFAB O=C(C(=O)N1CCN(c2ccccc2F)CC1)c1cn(CC(=O)N2CCCC2)c2ccccc12 10256995 GGTIPLLNIOJYCY-UHFFFAOYSA-N 462.525 2.934 0 40 JFAB Cc1ccc(Cl)cc1N([C@H](C)C(=O)Nc1cccc(N(C)S(C)(=O)=O)c1)S(C)(=O)=O 10336291 FKSZKSBXXJTDML-CQSZACIVSA-N 474.004 2.837 0 40 JFAB COc1cc(NC(=O)Cc2cccs2)c(C(=O)OCC(=O)N2C[C@H](C)O[C@H](C)C2)cc1OC 11158663 FASIGHZGJOTCKN-GASCZTMLSA-N 476.551 2.739 0 40 JFAB CC[C@H](C)c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc1 12762461 IQBXMRSXQBYVBW-KRWDZBQOSA-N 451.614 2.937 0 40 JFAB O=C(CN1CCN(S(=O)(=O)Cc2ccccc2)CC1)Nc1ccc(Br)cc1 12867649 NSCWBESTHUQAFG-UHFFFAOYSA-N 452.374 2.535 0 40 JFAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nnc(-c3ccc(F)cc3)n2C)C1=O 12894282 UXIWOJALDWUVKS-QFIPXVFZSA-N 468.514 2.602 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(NS(=O)(=O)c3ccccc3Br)CC2)cc1 12944467 JCIDGFHUGXEUPP-UHFFFAOYSA-N 489.413 2.589 0 40 JFAB CCOC(=O)c1sc(NC(=O)CSc2nnc(-c3ccc(NS(C)(=O)=O)cc3)o2)nc1C 13496161 SZFRTWXRBWXNAL-UHFFFAOYSA-N 497.580 2.781 0 40 JFAB CC(C)[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)C(=O)NC[C@H]1CCCO1 13591512 BGEXADNKSAFQJM-HKBOAZHASA-N 459.587 2.784 0 40 JFAB COc1ccc(-c2coc3cc(OCC(=O)N4CCN(c5ncccn5)CC4)ccc3c2=O)cc1 13690896 SPMURDJKRZUGNI-UHFFFAOYSA-N 472.501 2.986 0 40 JFAB biogenic COc1ccc([C@H](c2nnnn2C[C@@H]2CCCO2)N2CCN(c3ccc(F)cc3)CC2)cc1 19553441 XLBJPZXKSGOWDV-XZOQPEGZSA-N 452.534 2.911 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(Cl)ccc3OC)CC2)cc1OC 19604387 LZOLWGZEKZFCFS-UHFFFAOYSA-N 454.932 2.513 0 40 JFAB COc1ccc(CCNC(=O)COc2ccc(Cl)cc2S(=O)(=O)N2CCCC2)cc1 19935223 XVNBAWVZWGIONT-UHFFFAOYSA-N 452.960 2.871 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)c3ccc(OC)c(OC)c3)CC2)cc1 20017912 PUIVJNVEMGOYSS-INIZCTEOSA-N 462.568 2.991 0 40 JFAB O=C1[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1c1ccccc1 20504044 HDMHJKBCBGGPAR-MSZDEVHKSA-N 457.461 2.699 0 40 JFAB O=c1[nH]c(CN2CCN([C@@H]3CCS(=O)(=O)C3)CC2)nc2scc(-c3ccc(Cl)cc3)c12 23479520 NZFCQTLGEAPIKM-MRXNPFEDSA-N 479.027 2.610 0 40 JFAB COc1ccc(CC(=O)N(C)[C@@H]2CCCc3ccccc32)cc1S(=O)(=O)N1CCOCC1 23873193 PKARNEGEXQFAEN-OAQYLSRUSA-N 458.580 2.795 0 40 JFAB O=C(Nc1ccncc1)C1CCN(C(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)CC1 24701424 DLJOXUNYTOQNKF-UHFFFAOYSA-N 456.568 2.747 0 40 JFAB CCOc1ccc(NC(=O)CN(C)[C@H](C)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1OCC 26477104 PXHAZVCOEMUTBM-CQSZACIVSA-N 455.515 2.551 0 40 JFAB C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)NC2CCN(C(=O)c3ccco3)CC2)cc1 32893755 IHVCHSTWVWBJET-QGZVFWFLSA-N 459.568 2.877 0 40 JFAB COC(=O)c1ccccc1NC(=O)CSc1nc2c3cc(OC)ccc3n(C)c2c(=O)n1C 33287730 YTDPKUXBFHKCCZ-UHFFFAOYSA-N 466.519 2.951 0 40 JFAB O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)c1ccc(N2CCCC2=O)cc1 35269339 VMAPUQOIBOYDDS-UHFFFAOYSA-N 468.000 2.718 0 40 JFAB CN(C1CCCCC1)S(=O)(=O)N1CCN(C(=O)CCOc2cccc(Br)c2)CC1 43760258 LFBQWQLYFZMWIF-UHFFFAOYSA-N 488.448 2.872 0 40 JFAB CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1ccc(Cl)cc1 44886172 IJNMVTFQGKMWKG-UHFFFAOYSA-N 494.982 2.941 0 40 JFAB Cc1ccc(NC(=O)c2ccc(Cn3ccnc3C)cc2)cc1S(=O)(=O)N1CCN(C)CC1 44919615 ZVYWUJQCKANTHU-UHFFFAOYSA-N 467.595 2.737 0 40 JFAB CCOc1ccc([C@@H]2NC(=O)NC(CN3CCN(Cc4ccccc4)CC3)=C2C(=O)OC)cc1 57415364 BNFAZXUXJUKWGC-DEOSSOPVSA-N 464.566 2.684 0 40 JFAB CCn1cc(C(=O)N2CCC[C@@H](C)C2)c(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)n1 67337533 XYBGWXUSUVGTLA-QGZVFWFLSA-N 480.034 2.939 0 40 JFAB C[C@@H](NC(=O)N[C@H](C)c1cccc(NS(C)(=O)=O)c1)c1cccc(NS(C)(=O)=O)c1 89905259 USWBNZLPXYZDOO-ZIAGYGMSSA-N 454.574 2.551 0 40 JFAB Cc1cc(C)nc(-n2cc([C@@H]3NC(=O)N[C@](O)(C(F)(F)F)[C@H]3C(=O)c3cccs3)c(C)n2)n1 106213541 MPMDJUQTBAWEAP-ZRGWGRIASA-N 480.472 2.753 0 40 JFAB COc1ccc(C(=O)N[C@H](CO)c2nnc(SCC(=O)Nc3c(C)cc(C)cc3C)n2C)cc1 107671212 FSPCLHAECQJDTD-LJQANCHMSA-N 483.594 2.943 0 40 JFAB CCN1C(=O)C(=Cc2ccc(OCc3ccc(C(=O)O)o3)c(OC)c2)C(=O)N(CC)C1=S 108984463 GRXCGTSWDBOQHY-UHFFFAOYSA-N 458.492 2.944 0 40 JFAB CCc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@@H](CC)C(=O)NC)S(C)(=O)=O 223075494 HLGFGEBRPAQJHB-NRFANRHFSA-N 459.612 2.877 0 40 JFAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 223131333 IKLISQHUXFHDPK-DLBZAZTESA-N 489.569 2.692 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 223168047 HRBLILGALVXHSO-IBGZPJMESA-N 469.966 2.799 0 40 JFAB COc1ccccc1N(CC(=O)N(Cc1ccccc1F)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O 224069352 YKOIFWHQBKVSJV-KRWDZBQOSA-N 493.601 2.932 0 40 JFAB CC[C@@H](Oc1ccccc1Cl)C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 224475255 BGAJDWUKMDTWFS-HXUWFJFHSA-N 482.986 2.714 0 40 JFAB CNC(=O)c1cccc([C@H]2CN(C(=O)C3(c4ccc(C)cc4)CCOCC3)CCN2C(C)=O)c1 257238688 HMBMQTHMUUGWKQ-XMMPIXPASA-N 463.578 2.835 0 40 JFAB COC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)cc2)cc1 408661855 OQIFMHJUMADMCY-PEYKTXOXSA-N 476.485 2.804 0 40 JFAB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cccnc3)c(=O)n2[C@H]1c1ccccc1OC 409095415 HVLWCAWQCBVCGT-FGGAIWKESA-N 462.575 2.507 0 40 JFAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2ccc(Br)cc2F)cc1OC 409393764 XSBWCXMUTIVVCQ-SNVBAGLBSA-N 461.309 2.911 0 40 JFAB C/C=C(\C)C(=O)O[C@@H]1C[C@]2(C)O[C@@H]2[C@H](OC(C)=O)[C@@]2(C)[C@@H]1[C@](O)(C(C)C)C[C@H]2OC(C)=O 585162762 YYDGJPCYIUPVBW-LLSARSTRSA-N 452.544 2.702 0 40 JFAB Nc1c(N(Cc2ccccc2)C(=O)COc2ccccc2)c(=O)[nH]c(=O)n1Cc1ccccc1 3528534 OPOTZLIBFUBEJP-UHFFFAOYSA-N 456.502 2.779 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCn3nc(C)c(Br)c3C)CC2)cc1C 8397244 WRYUQDISTDYJOL-UHFFFAOYSA-N 483.432 2.802 0 40 JFAB C[C@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 8944193 KSUWGHTXFKYVMY-NFBKMPQASA-N 499.633 2.906 0 40 JFAB O=C(c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)N1CCN(c2ccncc2)CC1 9414919 DAFFXKFXEYOLQE-UHFFFAOYSA-N 480.546 2.616 0 40 JFAB CSCC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)NCCc1ccccc1 9438588 PPNQIXZWJQJAQE-IBGZPJMESA-N 485.027 2.642 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1ccc(C(F)(F)F)cc1 9439172 STGPYXVYJRGVRG-UHFFFAOYSA-N 486.468 2.830 0 40 JFAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1cccc(S(=O)(=O)N2CCCCC2)c1 9495201 QDIFUKQUMFKUJK-NRFANRHFSA-N 455.536 2.768 0 40 JFAB Cc1cc(C)c(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)c(C)c1 9519744 LRSDEPJUVLJXEM-UHFFFAOYSA-N 483.590 2.838 0 40 JFAB COc1cc2c(cc1OC)[C@H](C)N(C(=O)N[C@@H]1CC(=O)N(c3ccc4c(c3)OCCO4)C1)CC2 9568818 VIKDFMYDPKSQKE-DOTOQJQBSA-N 467.522 2.909 0 40 JFAB O=C(Nc1ccc(C(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)cc1)c1ccco1 9666126 KGJTULMNCGMWPR-QFIPXVFZSA-N 461.474 2.656 0 40 JFAB COc1cccc(CNC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2ccc(Cl)cc2)c1 9747714 CYTILXHJFKKADU-IBGZPJMESA-N 494.013 2.715 0 40 JFAB Cc1cccc(OCC(=O)N(Cc2ccco2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1 9796568 ZEDBOPRIRRVRPT-UHFFFAOYSA-N 460.490 2.681 0 40 JFAB C[C@H](Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1)C(=O)N[C@H]1CCS(=O)(=O)C1 9868883 WXLQZARHGPIERR-YJBOKZPZSA-N 454.577 2.990 0 40 JFAB COc1ccc(NC(=N)Nc2nc(CSc3nnnn3-c3ccccc3)cc(=O)[nH]2)c(OC)c1 9935209 YNWPARAAYONLSM-UHFFFAOYSA-N 479.526 2.514 0 40 JFAB CCOc1ccc(C(=O)CSc2nc3cc(C(=O)NCCOC)ccc3c(=O)n2CCOC)cc1 12414956 YNAZQYHUZPAZBB-UHFFFAOYSA-N 499.589 2.793 0 40 JFAB CCOC(=O)c1c(C)n(C)c2ccc(OC[C@H](O)CN3CCN(C(=O)c4ccccc4)CC3)cc12 12421909 RHAFBCOKWHVQFO-OAQYLSRUSA-N 479.577 2.861 0 40 JFAB Cc1cnc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)s1 12554289 GQLVZAUTLXLONT-UHFFFAOYSA-N 450.586 2.715 0 40 JFAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)c1ccc(F)cc1F 12597907 JDBWHYUWAQEQED-UHFFFAOYSA-N 451.495 2.838 0 40 JFAB COc1ccc(C2=NN(C(=O)CN3C(=O)C(=O)N(Cc4ccco4)C3=O)[C@H](c3ccco3)C2)cc1 12642795 UTZNLPVAXMYQNW-IBGZPJMESA-N 476.445 2.550 0 40 JFAB CCc1ccccc1Nc1nc(N)nc(COC(=O)[C@H]2CC(=O)N(c3ccccc3OC)C2)n1 13073678 KOVKMDWLFVLBLR-INIZCTEOSA-N 462.510 2.865 0 40 JFAB COc1ccc(C[C@H](NC(C)=O)C(=O)NC2CCN(C(=O)c3cccc(Cl)c3)CC2)cc1OC 13085462 MUKKEFDZKYHIHA-NRFANRHFSA-N 487.984 2.825 0 40 JFAB Cc1c(C(=O)O)sc2[nH]c(=O)cc(CSc3nnc4n(C)c(=O)c5ccccc5n34)c12 13406733 WYAUKFBLOVRIBS-UHFFFAOYSA-N 453.505 2.783 0 40 JFAB CC(C)CCN(C(=O)CN1CCCCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 15982055 NTUMHTGZRUDRSB-UHFFFAOYSA-N 455.603 2.812 0 40 JFAB O=C(OCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(-n2cccc2)cc1 16131760 BHIWMDIVTOJLQV-UHFFFAOYSA-N 456.520 2.734 0 40 JFAB O=C(C[C@@]1(O)C(=O)Nc2ccccc21)c1ccc(C(=O)C[C@@]2(O)C(=O)Nc3ccccc32)cc1 16524431 JMVJEHRQKYOMDY-UIOOFZCWSA-N 456.454 2.512 0 40 JFAB Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccc4c(c3)CCCN4C(=O)c3cccnc3)ccc21 19819129 WLNDDGGAUJYXCB-UHFFFAOYSA-N 464.503 2.920 0 40 JFAB COc1ccc(C)cc1NC(=O)CSc1nc(=O)n(CCCN2CCOCC2)c2c1CCCC2 22909277 VQWRTCRMMUOGTO-UHFFFAOYSA-N 486.638 2.892 0 40 JFAB COc1ccc(C(=O)N2CCN(C(=O)COc3ccc(Br)cc3F)CC2)cc1 23056879 XKVYISQTMIVSEX-UHFFFAOYSA-N 451.292 2.960 0 40 JFAB CCOC(=O)c1cc(CC)sc1NC(=O)c1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1 23686545 XFWBDDJYZUMADP-UHFFFAOYSA-N 482.580 2.769 0 40 JFAB O=C(c1ccco1)N1CCN([C@@H]2c3ccccc3C[C@H]2NS(=O)(=O)c2ccccc2)CC1 25436469 SFWMECOAQMCNDY-FYYLOGMGSA-N 451.548 2.682 0 40 JFAB CCOc1ccc(N([C@H](C)C(=O)N(C)Cc2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1 30757343 HNROHFLUXFLXQX-MRXNPFEDSA-N 450.557 2.916 0 40 JFAB Cc1cc(S(=O)(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)ccc1N1CCCC1=O 30873974 GXFWEHPCGNLZIM-QGZVFWFLSA-N 457.552 2.831 0 40 JFAB CC(C)[C@H](NC(=O)Nc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 32676035 PKJTYGKODSKWMA-QHCPKHFHSA-N 484.622 2.855 0 40 JFAB COc1ccc(CNC(=O)[C@H](C)Sc2nnc(COc3ccccc3F)n2N)cc1OC 32774545 OHDYWUXYDMNCLD-ZDUSSCGKSA-N 461.519 2.524 0 40 JFAB CCN(CC)S(=O)(=O)c1cc(C(=O)NC[C@H]2CN(Cc3ccccc3)CCO2)ccc1C 32970855 NQDLFLBNZVBSKP-QFIPXVFZSA-N 459.612 2.656 0 40 JFAB CCOC(=O)c1c(NC(=O)[C@H]2CN(S(C)(=O)=O)c3ccccc3O2)sc2c1CCCC2 38857856 YAOXJOUYKVMJJK-MRXNPFEDSA-N 464.565 2.969 0 40 JFAB COC(=O)C1=C(CN2CCN(c3ccccc3C)CC2)NC(=O)N[C@H]1c1ccc(OC)cc1 57478325 CTLBUTVIYQRDQL-QHCPKHFHSA-N 450.539 2.607 0 40 JFAB O=C(CN1N=C(c2nc(-c3ccc4c(c3)OCO4)no2)CCC1=O)Nc1cc(F)cc(F)c1 71328422 FLWSKVLWZLVHOG-UHFFFAOYSA-N 455.377 2.709 0 40 JFAB O=C(NCc1ccc(F)cc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1 89787880 KDKGUJZVOQUISR-UHFFFAOYSA-N 461.559 2.767 0 40 JFAB COC(=O)[C@@H]1CN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3c(C)cc(C)cc3C)C2)c2ccccc2O1 222564852 AWCRHEUYGHANGY-KNQAVFIVSA-N 486.590 2.980 0 40 JFAB CC(C)NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(CC(=O)N3CCCC3)cc2)cc1 222632772 NKKICNHIKRIZPZ-UHFFFAOYSA-N 459.568 2.556 0 40 JFAB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2C(=O)N2CCCCCC2)cc1OC 223586792 QSFFDARPSITICW-UHFFFAOYSA-N 489.594 2.979 0 40 JFAB COc1ccc(OCCNC(=O)[C@H](C)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)cc1 224047913 NHBZSKQIWJJRBB-AWEZNQCLSA-N 456.948 2.707 0 40 JFAB COc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1 224654306 NDJMXDSOUQXVCO-KRWDZBQOSA-N 479.574 2.542 0 40 JFAB CC(C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 225687704 TUJSJVQBDIXCGS-SFHVURJKSA-N 463.575 2.576 0 40 JFAB CC1CCN(CC(=O)N2CCC(COc3ccccc3)(CC(=O)N3CCN(C)CC3)CC2)CC1 257306566 SUUYVXBSLAAWSP-UHFFFAOYSA-N 470.658 2.570 0 40 JFAB Cc1nnc(NC(=O)CSc2nnc(CN3CCOCC3)n2-c2ccc(Cl)cc2)s1 408544302 FVKNXBPHVMTCLE-UHFFFAOYSA-N 465.992 2.644 0 40 JFAB CC[C@@H](C)NS(=O)(=O)c1ccc(OCC(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1 408597484 WXGKQPPEKZDCAG-TYOLEZHBSA-N 471.623 3.000 0 40 JFAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCCN3CCOCC3)ccc2Cl)c1 408628103 UCCVAKLDRQBRBS-UHFFFAOYSA-N 451.976 2.901 0 40 JFAB O=C(C[C@]1(COc2cccc(Cl)c2)CN(C(=O)C2CCCC2)CCO1)N1CCOCC1 585283274 CWEVDFJPUIMVPA-HSZRJFAPSA-N 450.963 2.756 0 40 JFAB C[C@@H]1Oc2ccc(C(=O)C3CCN(C(=O)Nc4cccc(N5C(=O)CNC5=O)c4)CC3)cc2NC1=O 589654471 VPDMIUJOKWLTBJ-AWEZNQCLSA-N 491.504 2.589 0 40 JFAB C[C@@H]1Cc2ccccc2N1C1CCN(C(=O)NCc2ccc([C@@]3(C)NC(=O)NC3=O)cc2)CC1 590872249 YLRPAFDNYZLIEJ-WGDIFIGCSA-N 461.566 2.866 0 40 JFAB O=C(CSc1ccccc1C(=O)NCc1nnc2n1CCC2)Nc1ccc2c(c1)OCO2 634946975 FCXXBKJYPOWQFN-UHFFFAOYSA-N 451.508 2.614 0 40 JFAB CC(C)C[C@H]1COc2ccccc2C(=O)N(C)CCCCCN1C(=O)CN1CCN(C)CC1 643582109 LHHSOVGLJBHVRO-QFIPXVFZSA-N 458.647 2.812 0 40 JFAB Cc1occc1-c1nnc(SCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)n1-c1ccccc1 2664902 FZHVMDRUFCMNAR-UHFFFAOYSA-N 497.602 2.934 0 40 JFAB O=C(c1ccc(N2C(=O)c3ccccc3C2=O)cc1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 3419682 YRNSLBILMSTMRN-UHFFFAOYSA-N 493.516 2.773 0 40 JFAB COc1ccc(N2C(=O)[C@@](NS(=O)(=O)c3ccc(Cl)cc3)(C(F)(F)F)N=C2O)cc1 3624434 CWFINDQVUGSJNL-MRXNPFEDSA-N 463.821 2.846 0 40 JFAB COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCc4ccccc43)cc2c1 6162922 SCFMERLVFXLPGK-XXBNENTESA-N 458.522 2.854 0 40 JFAB COC(=O)CN1C(=O)S/C(=C/c2cc(Cl)c(O)c(I)c2)C1=O 8451891 ANETWGHNRUELJJ-RUDMXATFSA-N 453.641 2.860 0 40 JFAB CCc1ccccc1NC(=O)Cc1nnc(SCC(=O)NCc2ccc(OC)cc2)n1C 9026452 OVDRUDZVFZRGQT-UHFFFAOYSA-N 453.568 2.976 0 40 JFAB CCN(CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)Cc1cccs1 9209211 TWWCJZUVKPCPSX-UHFFFAOYSA-N 492.667 2.830 0 40 JFAB COc1cc2c(cc1/C=C/C(=O)N1CCN(S(=O)(=O)c3ccc(C(C)=O)cc3)CC1)O[C@H](C)C2 9223412 ZJUJEDWNANWKHL-RCMYXZNBSA-N 484.574 2.768 0 40 JFAB CC(C)n1ncc2cc(NC(=O)C3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)cnc21 9417666 RKVMTPGAUTYSLU-UHFFFAOYSA-N 485.566 2.823 0 40 JFAB CCCn1c(=O)c2ccccc2n2c(SCC(=O)NCC(=O)Nc3cccc(C)c3C)nnc12 9634603 NWFBRJZDYJFCBX-UHFFFAOYSA-N 478.578 2.918 0 40 JFAB Cc1ccc(NC(=O)[C@H](C)Nc2ccc(N3CCCC3=O)cc2)cc1S(=O)(=O)N1CCOCC1 9835802 ZEMNFEDPLZYXSI-SFHVURJKSA-N 486.594 2.582 0 40 JFAB COC(=O)C1=C(C(=O)c2ccc(Br)cc2)[C@H](c2cccc([N+](=O)[O-])c2)n2nnnc2N1 10231993 JJNDDXUMRUURIT-INIZCTEOSA-N 485.254 2.669 0 40 JFAB C[C@@H](c1nnc(SCC(=O)N[C@]2(C)CCS(=O)(=O)C2)n1-c1ccc(F)cc1)N1CCCCC1 11415969 NMOUMXCFQGUDDN-KSFYIVLOSA-N 495.646 2.739 0 40 JFAB CCN(CC)C(=O)c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccc(OC)c(OC)c3)C2=O)cc1 11590952 PABYMOBZOMVVJR-RUZDIDTESA-N 482.537 2.592 0 40 JFAB Cc1ccc(NS(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2)cc1Br 11858279 HMRGEJBMXKDZDL-UHFFFAOYSA-N 459.343 2.625 0 40 JFAB COc1ccc(Br)cc1-c1nc(C(N)=O)c2[nH]c(=O)n(-c3ccccc3OC)c2n1 12080848 MTANOMCJWCIEKA-UHFFFAOYSA-N 470.283 2.654 0 40 JFAB COc1ccc(/C=C/C(=O)Nc2nc3ccccc3s2)cc1S(=O)(=O)N1CCOCC1 12800777 LNLLMWBMTMFOOS-VQHVLOKHSA-N 459.549 2.978 0 40 JFAB COc1ccc(-c2coc3c4c(ccc3c2=O)OCN([C@H]2CCS(=O)(=O)C2)C4)cc1OC 13683915 PQYKDJHHIFJXGT-HNNXBMFYSA-N 457.504 2.816 0 40 JFAB biogenic COc1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1S(=O)(=O)N1CCCc2ccccc21 13689448 IIPOYIRYIXIIJG-UHFFFAOYSA-N 464.565 2.539 0 40 JFAB CCCc1nnc(NC(=O)[C@H]2CC(=O)N(c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)C2)s1 13941747 JBMAZYCKUZWEHS-INIZCTEOSA-N 491.639 2.903 0 40 JFAB Cc1cc(C)c(CNC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)c(=O)[nH]1 14227886 FTCGVRHRPUWQBV-UHFFFAOYSA-N 451.548 2.669 0 40 JFAB CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cc(OC)c(OC)c(OC)c3)cc2)CC1 14276752 GHMVEUIVAIZBJC-UHFFFAOYSA-N 486.594 2.898 0 40 JFAB COc1ccc(CC(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2ccc(F)c(C)c2)cc1 15780587 RXPMARKLQWSKJW-UHFFFAOYSA-N 462.543 2.725 0 40 JFAB CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 18006783 HNWYEKHNZGJUID-UHFFFAOYSA-N 453.923 2.974 0 40 JFAB CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)CCS(=O)(=O)c2ccc3c(c2)OCCO3)c1C 18359118 DEGJAILZSMADPT-HNNXBMFYSA-N 463.508 2.584 0 40 JFAB Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4ccccc4)CC3)cc2c1 19220862 NSGROZAMKTUHLH-RDGATRHJSA-N 485.592 2.914 0 40 JFAB COc1cc2cc([C@H](c3nnnn3C3CCCCC3)N3CCN4CCC[C@@H]4C3)c(=O)[nH]c2cc1OC 19550921 NUGQPAPOYADQDD-NTKDMRAZSA-N 493.612 2.906 0 40 JFAB Cc1ccc2cc(CN(C[C@@H]3CCCO3)C(=S)NCCCN3CCOCC3)c(=O)[nH]c2c1C 19823529 SDRBAMIEBBSPNC-QFIPXVFZSA-N 472.655 2.723 0 40 JFAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(C(N)=O)cc2)cc1 22271649 GPTLYIYYPPPXFO-QFIPXVFZSA-N 467.547 2.713 0 40 JFAB O=C(NCc1nnc2ccc(C(F)(F)F)cn12)c1sccc1S(=O)(=O)N1CCCCC1 24778263 IDBIFLRIBXCEQX-UHFFFAOYSA-N 473.502 2.914 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCCCN3C(=O)c4ccccc4C3=O)CC2)cc1 24841222 CRTOONHVASKYED-UHFFFAOYSA-N 470.547 2.625 0 40 JFAB O=C(OCC(=O)N1CCN(Cc2ccccc2)CC1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 25157214 AVKWFNNVMPRPNA-UHFFFAOYSA-N 499.633 2.753 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)c2cc(C)c(C)c(C)c2C)cc1 27600561 MGCBLDLOAWNCPY-UHFFFAOYSA-N 460.552 2.973 0 40 JFAB COc1ccc([C@H](NC(=O)CCNS(=O)(=O)c2ccc3c(c2)CCCC3)c2nccn2C)cc1 29133319 KXLHUORRBJHRKI-DEOSSOPVSA-N 482.606 2.882 0 40 JFAB CCOC(=O)C1=C(COC(=O)C[C@@H]2Oc3ccccc3NC2=O)NC(=O)N[C@@H]1c1ccc(Cl)cc1 29877839 FTOUUFLDJRWLTA-GHTZIAJQSA-N 499.907 2.844 0 40 JFAB CCN(C(=O)[C@H](C)OC(=O)CCc1ccc(-c2ccccc2F)o1)[C@H]1CCS(=O)(=O)C1 32824116 FKMLYFJZFHNRRO-HOTGVXAUSA-N 451.516 2.986 0 40 JFAB CN(C)C(=O)c1ccc(CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Br)cc2)cc1 32905511 OQHSGQXBDITMQC-IBGZPJMESA-N 494.411 2.620 0 40 JFAB O=C(CCNS(=O)(=O)c1ccc2c(c1)OCCO2)Nc1ccc2c(c1)OC1(CCCC1)O2 32983726 FHSFTZJPBZETBH-UHFFFAOYSA-N 460.508 2.806 0 40 JFAB CCNC(=O)[C@@H]1CCCN(c2nc3ncn(CC(=O)Nc4ccc(C(C)C)cc4)c(=O)c3s2)C1 33141181 BCROSNMAWLVZTG-QGZVFWFLSA-N 482.610 2.968 0 40 JFAB CCC[C@@H](C)NS(=O)(=O)c1ccc(N2CCN(CC(=O)Nc3cccc(C)c3C)CC2)nc1 40158244 SSLULPXEEMYCFQ-LJQANCHMSA-N 473.643 2.926 0 40 JFAB Cc1nc(S(=O)(=O)N2CCC(C(=O)Nc3nnc(SCc4ccccc4)s3)CC2)cn1C 62628344 DJGAOIMSPSISPX-UHFFFAOYSA-N 492.652 2.912 0 40 JFAB Cc1c(-c2nc(-c3ccccc3)no2)sc2ncn(CC(=O)NC[C@H]3CCCO3)c(=O)c12 64439133 VYNBCRBPMFMWQB-OAHLLOKOSA-N 451.508 2.779 0 40 JFAB COc1ccc(NC(=O)Cn2nc3n(Cc4ccc(C)cc4)c(=O)c4ccccc4n3c2=O)cc1OC 64580785 DSWHSAIBNVBOGS-UHFFFAOYSA-N 499.527 2.824 0 40 JFAB Cc1ccc(NC(=O)CN(C)C(=O)[C@@H](C)N2CCN(CC(=O)Nc3cccc(C)c3C)CC2)cc1 95357410 SBUFFLPSVBRYBN-JOCHJYFZSA-N 479.625 2.654 0 40 JFAB CO[C@@]1(CNC(=O)C(=O)Nc2ccc3c(c2)CCCN3C(=O)c2cccs2)CCSC1 96097750 FQZUGEOUSSKYBB-JOCHJYFZSA-N 459.593 2.918 0 40 JFAB COc1cc(NC(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(NC(C)=O)cc4)C[C@@]34C=C[C@H]2O4)cc(OC)c1 100786889 IAGRGOOFTYDHQB-FFHOAYQKSA-N 463.490 2.587 0 40 JFAB CCCN(CC(=O)Nc1cc(C)nn1[C@@H]1CCS(=O)(=O)C1)[C@H]1CCCN(Cc2ccccc2)C1 107495499 SAUIGLCLUQXKFC-XZOQPEGZSA-N 487.670 2.866 0 40 JFAB C[C@@H](C(=O)NCc1cccnc1)N(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O 222707603 YWKBDVPCPUJFLG-NRFANRHFSA-N 494.617 2.577 0 40 JFAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223126019 GHDRYGPDJUSJKX-KVPLUYHFSA-N 457.546 2.799 0 40 JFAB COc1cc(C)c(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2OC)cc1C 223182352 JRBBRAGNPUTTBE-UHFFFAOYSA-N 454.570 2.906 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1 223891916 ZGOOBRVKFQBBMK-QGZVFWFLSA-N 494.635 2.693 0 40 JFAB CC[C@@H](NC(=O)CCCN(c1ccccc1OC)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 224046286 NTAVTUJKTRUGER-LJQANCHMSA-N 482.624 2.912 0 40 JFAB CC[C@H](Oc1ccccc1OC)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224327736 SHJUSYNKYMLXJS-FQEVSTJZSA-N 462.568 2.832 0 40 JFAB COc1ccc(OCCNC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(C(C)(C)C)ccc3O2)cc1 224490813 SLOPQGRNNQLTIF-OAQYLSRUSA-N 462.568 2.715 0 40 JFAB COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccc(CN3CCCCC3)cc2)cc1OC 224539287 DVAWCNZCVFSPRC-UHFFFAOYSA-N 475.611 2.627 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 225208129 QOCKCBCFKXSYAT-SFHVURJKSA-N 453.564 2.624 0 40 JFAB COc1cccc(-c2noc(CNC(=O)CCCN(c3ccccc3C)S(C)(=O)=O)n2)c1 225637205 WKPXXYYUSCVBQV-UHFFFAOYSA-N 458.540 2.916 0 40 JFAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C 225713341 QJHYLPLVJYGVPS-JOCHJYFZSA-N 492.617 2.771 0 40 JFAB Cc1cc(=O)[nH]c(-c2cccc(NC(=O)C3CCN(S(=O)(=O)c4ccccc4)CC3)c2)n1 226077461 YJZCEGPBVAPARI-UHFFFAOYSA-N 452.536 2.785 0 40 JFAB CCn1c(=O)oc2cc(NC(=O)CN3CC[C@@]4(CCCN4CCc4ccccc4)[C@@H](O)C3)ccc21 257325491 WTDACCSORQJQHG-IGKIAQTJSA-N 478.593 2.697 0 40 JFAB Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@H](C(=O)NC[C@@H]1COc3ccccc3O1)O2 260913006 ZJYAZOGOXNEZNP-HOYKHHGWSA-N 480.542 2.908 0 40 JFAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O 260938921 ZKHDXYBHNNGKNC-MOPGFXCFSA-N 487.622 2.987 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1C(=O)NCC(C)C 408593749 OCJDOHAQCQOGLJ-UHFFFAOYSA-N 473.595 2.616 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1C(=O)N1CCCCC1 408693557 ZYUNGAJJQVKOBO-UHFFFAOYSA-N 461.559 2.971 0 40 JFAB COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCC(=O)NCCn3ccnc3)[C@H]21 524733746 MRGCNSYEDSCKON-DEOSSOPVSA-N 489.532 2.612 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc4c(c3)OCCO4)c(=O)n2[C@@H]1c1cccs1 687961 ASDXSYUHAXXSBZ-JKALPCAWSA-N 468.556 2.631 0 40 JFAB COc1cc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)[C@H]2C(=O)c2cccs2)cc(OC)c1OC 915115 FXBXTDPHFFHMSE-QWQRMKEZSA-N 460.430 2.878 0 40 JFAB O=C(CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Br)cc1)NCCCO 2195155 YPPKYCXSMFRHQO-UHFFFAOYSA-N 475.792 2.792 0 40 JFAB Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1-c1cccc(S(N)(=O)=O)c1 3282892 BAUUDKDEEZXEBZ-UHFFFAOYSA-N 479.543 2.636 0 40 JFAB O=C(NCc1ccccc1F)C(=O)NC[C@H](c1cccs1)S(=O)(=O)c1cccs1 8601504 MEVLWHLCZRPYLI-MRXNPFEDSA-N 452.554 2.896 0 40 JFAB CC1CCN(S(=O)(=O)c2ccc(N3C[C@@H](C(=O)Nc4ccc5c(c4)OCO5)CC3=O)cc2)CC1 9095670 IZFNLEFWRODWMY-KRWDZBQOSA-N 485.562 2.828 0 40 JFAB O=C(CNCc1ccc2c(c1)OCO2)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 9140470 JFHPULWIBRZMQF-UHFFFAOYSA-N 465.959 2.972 0 40 JFAB CSCC[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)N[C@@H](C)c1ccc2c(c1)OCCO2 9217743 GILXIIMFEOMYCT-WMLDXEAASA-N 468.572 2.874 0 40 JFAB CCn1cnc2c1c(=O)n(CC(=O)N[C@@H](C)c1cc(C)ccc1OC)c(=O)n2Cc1ccccc1 9338258 ORWGMNNWKAESHF-SFHVURJKSA-N 475.549 2.622 0 40 JFAB COc1cccc(CNC(=O)c2ccccc2NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)c1 9378654 NPINIPXIQDCJLE-UHFFFAOYSA-N 452.492 2.596 0 40 JFAB CCN1C(=O)[C@@H](NC(=O)C(=O)NCc2ccc(Cl)cc2)c2cc(Br)ccc21 9418855 VGIMYPBWRMOHMR-INIZCTEOSA-N 450.720 2.943 0 40 JFAB CCOC(=O)C1=C(COC(=O)c2ccccc2NC(=O)CCc2ccc(OC)cc2)NC(=O)N[C@H]1C 9464309 VYFCFPPSHUFGEW-INIZCTEOSA-N 495.532 2.942 0 40 JFAB O=C(CCCc1ccccc1)NCCS(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1 9569840 NQXNWOMNLIVLMY-UHFFFAOYSA-N 450.004 2.931 0 40 JFAB CCn1c(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)nnc1-c1ccncc1 9579193 HIQXCAFUMDUZSP-UHFFFAOYSA-N 472.596 2.875 0 40 JFAB NC(=O)c1ccc(NC(=O)CSc2nc3scc(-c4ccccc4)c3c(=O)n2N)cc1 9583924 LFNUFEXWMAQIBR-UHFFFAOYSA-N 451.533 2.669 0 40 JFAB CN(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1Cl)[C@H]1CCS(=O)(=O)C1 9714937 ZYHCSMZTIDZWTI-AWEZNQCLSA-N 477.995 2.777 0 40 JFAB CCCN(CC(=O)Nc1ccccc1C)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 9741514 CUEADEZANAGFGR-UHFFFAOYSA-N 479.624 2.819 0 40 JFAB Cc1cccc(Oc2ccc(S(=O)(=O)N3CCCCC3)cc2NCC(=O)N2CCNC2=O)c1 9752389 RXWNOTNCLJOYOQ-UHFFFAOYSA-N 472.567 2.926 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NCC(=O)Nc2cccc(Cl)c2C)cc1 9764566 WZNQLPMWNZIDJK-IBGZPJMESA-N 465.959 2.565 0 40 JFAB C[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)C1=O 9790405 WFGQCRCSBIUYSG-XMMPIXPASA-N 484.578 2.657 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H](Cc3ccccc3)NC(=O)c3ccccc3)CC2)cc1 9874309 VNAMUVISYVYYFO-RUZDIDTESA-N 491.613 2.869 0 40 JFAB COc1ccc2nc(N3CCN(C(=O)[C@@H]4CCCN4S(=O)(=O)c4cccs4)CC3)sc2c1 10187090 BULGLNWIZPHABT-KRWDZBQOSA-N 492.648 2.868 0 40 JFAB C[C@@H](OC(=O)c1c(F)cccc1F)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 11030264 VNMFGYGXDKYQJX-GFCCVEGCSA-N 462.434 2.740 0 40 JFAB COc1ccc(C(=O)NCCn2ncc3c(N4CCN(c5ccccc5)CC4)ncnc32)cc1OC 11665968 DPWBTRBZBIXCFA-UHFFFAOYSA-N 487.564 2.600 0 40 JFAB CSc1ccccc1C(=O)N1CCN(C(=O)c2cn(C)cc3c(=O)n(-c4ccccc4)nc2-3)CC1 11666201 CZLHDIPLYXPWBN-UHFFFAOYSA-N 487.585 2.996 0 40 JFAB Cc1cc(=O)[nH]c(-n2nc(-c3cccs3)cc2NC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)n1 11854468 ZFIVTLOJYWZASL-HNNXBMFYSA-N 460.519 2.984 0 40 JFAB Cc1cccc(Cn2cnc3c(cnn3CCNC(=O)COc3ccc(Cl)cc3)c2=O)c1 12072294 VYRGDUZYRFKSBW-UHFFFAOYSA-N 451.914 2.798 0 40 JFAB CCCN(C(=O)COc1ccc(Br)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12780045 VJIYVELLMUIZGA-UHFFFAOYSA-N 487.354 2.752 0 40 JFAB COc1ccc(S(=O)(=O)NCCCN2CCC(C)CC2)cc1I 13649552 WBNGCLOGNVGVHI-UHFFFAOYSA-N 452.358 2.700 0 40 JFAB O=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1CC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCO2 14201418 QPDWVRWIOXHTDN-RTWAWAEBSA-N 474.517 2.766 0 40 JFAB O=C(N[C@@H]1CN(C(=O)Nc2ccccc2)CCC[C@H]1O)c1ccc(OCCN2CCCC2)cc1 15672132 ANUAKUVUEVOTOV-DNQXCXABSA-N 466.582 2.948 0 40 JFAB biogenic,in-vitro C[C@@H](OC(=O)CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)C(=O)c1ccc(F)cc1 16537184 MFPANLLRNCGFOZ-OAHLLOKOSA-N 490.509 2.723 0 40 JFAB CCOC(=O)C1=C(COC(=O)CNC(=O)c2ccc(Cl)c(Cl)c2)NC(=O)N[C@H]1c1ccco1 18278855 NPSMKHLHTHLHTF-SFHVURJKSA-N 496.303 2.731 0 40 JFAB O=C(c1ccc(-n2cccc2)cc1)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 19078649 UOOZUDNWKPSGQB-UHFFFAOYSA-N 453.549 2.629 0 40 JFAB Cc1nc(C)c(C(=O)N2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)s1 25287722 YOOQHPWDNLUONG-UHFFFAOYSA-N 450.405 2.731 0 40 JFAB C[C@]1(c2ccc(OC(F)F)cc2)NC(=O)N(CC(=O)Nc2ccc(CN3CCOCC3)cc2)C1=O 25431289 BIJNHAUGXRHYML-XMMPIXPASA-N 488.491 2.526 0 40 JFAB O=C(c1cc(C2CC2)nn1-c1ccccc1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 32674739 IJCPOLQRFISLAF-XMMPIXPASA-N 458.518 2.874 0 40 JFAB C[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)OCc1nnc(-c2ccc(Br)s2)o1 32747324 CQNBGODCVHYSGR-SECBINFHSA-N 497.352 2.731 0 40 JFAB Cn1c(=O)oc2cc(S(=O)(=O)NC[C@@H](c3ccccc3)S(=O)(=O)c3cccs3)ccc21 33326463 DXIZXXZJEIXCDV-SFHVURJKSA-N 478.573 2.687 0 40 JFAB CC[C@H](C)NC(=O)c1ccc2c(=O)n(C)c3nn(CC(=O)Nc4ccc(C(C)C)cc4)c(=O)n3c2c1 38486837 AOBGFMDMRQXSCL-INIZCTEOSA-N 490.564 2.638 0 40 JFAB O=C1C[C@@H](c2cccc(Cl)c2)Cc2c1cnc1nc(NCCN3CCOCC3)[nH]c(=O)c21 38829514 JTIONIYMNBQTNC-HNNXBMFYSA-N 453.930 2.628 0 40 JFAB CC(C)(C)c1cc(NC(=O)COC(=O)CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)n(-c2ccccc2)n1 102591815 ZZFVXRZURWQMIB-QZTJIDSGSA-N 466.538 2.827 0 40 JFAB C[C@H](C(=O)NCCN1CCOCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1 222853454 ODAGXGDLFVYAPL-LJQANCHMSA-N 459.974 2.585 0 40 JFAB COc1ccc(C(=O)N(C)Cc2cc(OC)c(OC)c(OC)c2)cc1S(=O)(=O)N1CCCC1 222903983 ONVNMVSDIAITSE-UHFFFAOYSA-N 478.567 2.778 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O 222979126 OFIZGSPYUIWCQA-SFHVURJKSA-N 493.601 2.934 0 40 JFAB COc1cccc(CCCNC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c1 222996877 UKDXBPIFZFZNDI-UHFFFAOYSA-N 462.568 2.762 0 40 JFAB CC[C@H](C(=O)NCc1ccc(CN2CCOCC2)cc1)N(c1cc(C)ccc1C)S(C)(=O)=O 224579362 YBEMZMUVNPZGGR-HSZRJFAPSA-N 473.639 2.997 0 40 JFAB COc1ccc(-c2noc(CNC(=O)C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)n2)cc1 225493055 HULUQBKQVCGYPL-UHFFFAOYSA-N 474.514 2.601 0 40 JFAB Cc1cc(NC(=O)[C@H]2[C@@H]3C(=O)N([C@H](C(=O)NC4CCCC4)c4ccccc4)C[C@@]34C=C[C@H]2O4)no1 245227209 GEFYBGVGMMHBKD-AEVFZYLXSA-N 476.533 2.504 0 40 JFAB CCC[C@]1(C(=O)OCC)N[C@H](c2ccc(O)cc2)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21 245230503 SXLYGBGVPSJFHR-SRCYTUNASA-N 480.517 2.716 0 40 JFAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)CCN2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 408662845 NUATUSMCNPHPRV-KLDKWKSESA-N 470.522 2.546 0 40 JFAB CCc1cc(Br)ccc1NC(=O)COC(=O)[C@H](C)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408664727 QWGSBVXLHKUFSN-JCDILYBXSA-N 477.355 2.913 0 40 JFAB COc1cc(/C=C2\SC(=O)N(CC(=O)c3ccccc3)C2=O)ccc1OCC(=O)N1CCOCC1 409227747 WDXFUFSSBMEGTH-HMAPJEAMSA-N 496.541 2.852 0 40 JFAB CO[C@@H]1CN(C(C)=O)C[C@@H](CC(C)C)N(C(=O)c2ccccc2Cl)CCCCOC[C@@H](O)[C@H]1O 643551530 OXLMCDLQZSCFEE-OTUUDDROSA-N 499.048 2.593 0 40 JFAB Cc1ccccc1S(=O)(=O)N1CCC2(CC1)CC(=O)N(Cc1ccncc1)c1ccnn12 1772596517 OYSLIBKOANHTAD-UHFFFAOYSA-N 451.552 2.703 0 40 JFAB COCCn1cnc2cc(C(=O)N(C)C[C@]3(O)CCCN(c4ccnc5cccnc45)C3)ccc21 2037880122 BQNDXZKUEOVMDJ-AREMUKBSSA-N 474.565 2.729 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)cc1 1351299 SGISEKIBEATKHZ-UHFFFAOYSA-N 494.664 2.838 0 40 JFAB COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3cc(C)cc(C)c3)[nH]c2=O)cc1OC 2712603 HSRSNQGDYJIIFD-UHFFFAOYSA-N 483.550 2.969 0 40 JFAB CCn1ncc(NS(=O)(=O)c2ccc(Br)s2)c1C(=O)Nc1cnn(C)c1C 2804760 GPKMEFHRIOIQCD-UHFFFAOYSA-N 473.378 2.822 0 40 JFAB Cc1c(NC(=O)CN2C(=O)N[C@@](C)(c3ccccc3Cl)C2=O)c(=O)n(-c2ccccc2)n1C 3256664 LEGVOOIPLYSLHO-QHCPKHFHSA-N 467.913 2.544 0 40 JFAB COc1ccc(N(CC(=O)NCc2ccccc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 3334855 HIMOTEBNPVQHHC-UHFFFAOYSA-N 468.531 2.978 0 40 JFAB CC(C)(C)NC(=O)[C@H](c1ccc(F)cc1)N(Cc1cccnc1)C(=O)c1snc(C(N)=O)c1N 6074923 KDXWHGCGAFKGML-SFHVURJKSA-N 484.557 2.657 0 40 JFAB C[C@H](Sc1nc(-c2cccs2)n[nH]1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 8862325 VDCMVJGKAFXAEI-ZDUSSCGKSA-N 479.609 2.673 0 40 JFAB C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CCC[C@@H]2c2ccc3c(c2)OCCO3)C1=O 8942382 FGTDBTKNSGMOBC-FQRUVTKNSA-N 478.549 2.569 0 40 JFAB COCCNC(=O)[C@H](c1ccc(O)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1ccccn1 8995069 MTEABHHEGQGUMR-DEOSSOPVSA-N 480.521 2.632 0 40 JFAB NC(=O)c1cc(NC(=O)COC(=O)c2ccccc2NCCC2=CCCCC2)cc(C(N)=O)c1 9023383 HTXRFNUGFSZRND-UHFFFAOYSA-N 464.522 2.982 0 40 JFAB CC(C)c1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)cc1 9136601 OZAAQZRLFUVUOK-UHFFFAOYSA-N 473.595 2.920 0 40 JFAB COc1ccc(C(=O)N[C@]2(C(F)(F)F)N=C(O)N(CCc3ccc(F)cc3)C2=O)c(OC)c1OC 9158239 BSBGOKFYKHXXFB-NRFANRHFSA-N 499.417 2.839 0 40 JFAB COc1ccc(N2CCCn3c2nc2c3c(=O)n(Cc3cccc(C)c3)c(=O)n2C)c(OC)c1 9519206 BRUHYTPPKLCJPA-UHFFFAOYSA-N 461.522 2.812 0 40 JFAB CCOCCn1c(=O)c2c(nc3n(-c4ccc(OC)cc4)c(-c4ccccc4)cn23)n(C)c1=O 9713320 SQWDWQBXLFRDHP-UHFFFAOYSA-N 459.506 2.851 0 40 JFAB O=C(COC(=O)Cn1c(C(F)(F)F)nc2ccccc21)NCCc1ccc2c(c1)OCCO2 10126458 DMAMMOFUMSWVKQ-UHFFFAOYSA-N 463.412 2.728 0 40 JFAB CCOC(=O)C1=C(CS(=O)(=O)c2ccc(C)cc2)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1 10433662 SWEPDJVIGOZOBA-NRFANRHFSA-N 474.535 2.657 0 40 JFAB COC(=O)[C@@]1(C(F)(F)F)N=C2Sc3cc(S(C)(=O)=O)ccc3N2C(N2CCCCC2)=N1 12417423 NPCPBORLJLXCHJ-KRWDZBQOSA-N 476.502 2.645 0 40 JFAB CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c1C 12623632 MSLXVFGZURMGJX-UHFFFAOYSA-N 482.580 2.697 0 40 JFAB C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)N[C@@H](c3ccccc3F)c3nccn3C)cc2)C[C@@H](C)O1 12629477 VMQWNVWOBXERIK-YVHKJVDXSA-N 486.569 2.877 0 40 JFAB Cc1ccc(NC(=O)[C@@H](C)N2CCC(C(=O)c3ccccc3)CC2)cc1S(=O)(=O)N1CCOCC1 12682913 UWBPRWWRHMMIKX-HXUWFJFHSA-N 499.633 2.938 0 40 JFAB COC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CN(C)CC(=O)Nc1ccccc1C(F)(F)F 12786458 CPCSDBVZVUXTEU-IBGZPJMESA-N 463.456 2.702 0 40 JFAB COCc1c(C(=O)Nc2ccc(S(=O)(=O)NCCCN3CCOCC3)cc2)oc2ccccc12 12846820 QDOCQSTYJYFRDI-UHFFFAOYSA-N 487.578 2.832 0 40 JFAB CCNC(=O)NC(=O)[C@@H](c1ccccc1)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1 12925887 WGGSOSXJJFWZON-JOCHJYFZSA-N 451.523 2.940 0 40 JFAB C[C@]12CCC(=O)N1[C@@H](C(=O)NCCN1C(=O)S/C(=C\c3ccc(OC(F)F)cc3)C1=O)CS2 12948594 OYMSCMUUMQSSLT-SLJCLQLJSA-N 497.545 2.895 0 40 JFAB COCCNC(=O)[C@@H](c1cccc(OC)c1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 13509007 IOHIKAOQXDNDEE-XMMPIXPASA-N 477.521 2.566 0 40 JFAB CC[C@@H](C(=O)Nc1ccc(S(=O)(=O)N(CC)CC)cc1)N(c1ccccc1)S(C)(=O)=O 13711607 UBQWFDGKHYUOPG-FQEVSTJZSA-N 467.613 2.900 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 13920653 JIVNXGJYKLIPMI-PZDOZLBDSA-N 480.542 2.521 0 40 JFAB CSCC[C@H](NC(=O)c1ccco1)C(=O)NCC(=O)Nc1ccc(Br)cc1C 14119115 FJMQGDIJSXQZHN-HNNXBMFYSA-N 468.373 2.957 0 40 JFAB CC(=O)[C@@H](Cc1ccccc1)NC(=O)Cn1nc(C)c(S(=O)(=O)N2CCc3ccccc32)c1C 14180509 BPBQRBTUOFRITK-JOCHJYFZSA-N 480.590 2.568 0 40 JFAB C[C@@H](NC(=O)c1ccco1)C(=O)N1CCN(Cc2nc3scc(-c4cccs4)c3c(=O)[nH]2)CC1 14198231 AFBOYUMPFSHVCL-CQSZACIVSA-N 497.602 2.769 0 40 JFAB C[C@@H](OC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)C(=O)Nc1ccc(C(N)=O)cc1 14236672 CVTNGOSNWLHHBX-CQSZACIVSA-N 457.914 2.862 0 40 JFAB COc1ccc(CN(C(=O)CCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2C)C2CC2)cc1 15034821 QLSFCKXFRJWWKT-UHFFFAOYSA-N 470.595 2.956 0 40 JFAB COC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)Cc3ccc(N4CCCC4=O)cc3)cc2)C1 16113978 FMKUWLQRWGROMO-IBGZPJMESA-N 499.589 2.568 0 40 JFAB CCN(CC)CCCNC(=O)NC[C@@H]1CCC[C@@H](CNC(=O)NCCCN(CC)CC)C1 19015489 YYFCLJLNIZFXFY-FGZHOGPDSA-N 454.704 2.855 0 40 JFAB Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2ccccc2Br)cc1C 20837559 JXDLKKBPWYNLCD-UHFFFAOYSA-N 455.330 2.526 0 40 JFAB COc1ccc(OCC(=O)N2CCN(c3cc(=O)n4nc(-c5ccccc5)sc4n3)CC2)cc1 21884390 YHCOIFNGOVEGLN-UHFFFAOYSA-N 477.546 2.554 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1cccc(CN2CCOCC2)c1 22528538 RBCJZCUWAHGJLW-UHFFFAOYSA-N 452.536 2.967 0 40 JFAB CCc1nc2sc([C@@H](c3cccc(C(F)(F)F)c3)N3CCN(CCO)CC3)c(O)n2n1 22854616 JGLNHGFIQJAXIW-MRXNPFEDSA-N 455.506 2.777 0 40 JFAB NC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(-c2csc(N3CCOCC3)n2)cc1 26773622 SKAQWQLDZBGYFJ-IBGZPJMESA-N 451.552 2.865 0 40 JFAB O=C(COc1nc(CN2CCOCC2)nc2scc(-c3cccs3)c12)NC[C@@H]1CCCO1 28616752 JCGUZHOEJQQAKQ-HNNXBMFYSA-N 474.608 2.926 0 40 JFAB Cc1cccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)c1 30775088 VOYOTYVKYPMMDJ-UHFFFAOYSA-N 459.387 2.731 0 40 JFAB COc1cc2ncn(CCC(=O)N3CCN(c4cccc(Cl)c4)CC3)c(=O)c2cc1OC 32095084 ZXBYPTXREYPGSS-UHFFFAOYSA-N 456.930 2.806 0 40 JFAB Cc1cc(C)c(S(=O)(=O)NCCC(=O)Nc2nc(CN3C[C@H](C)O[C@H](C)C3)cs2)c(C)c1 32889399 DDIKAOPUELHYOX-HDICACEKSA-N 480.656 2.985 0 40 JFAB COc1ccccc1NC(=O)[C@H](C)OC(=O)[C@@H]1CC(=O)N(CCc2ccc(OC)c(OC)c2)C1 32957322 VRXKQBFPCGDNES-FUHWJXTLSA-N 470.522 2.674 0 40 JFAB C#CCOc1c(Br)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OC 33498132 PQOSHPOZFDKKLS-DHDCSXOGSA-N 489.278 2.942 0 40 JFAB CCn1nc(C)c2c1c(=O)n(CCc1ccccc1)c(=O)n2CC(=O)Nc1ccc(OC)cc1OC 35373902 XJRUCAATFIUHRH-UHFFFAOYSA-N 491.548 2.587 0 40 JFAB COC(=O)CCN(CC(F)(F)F)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 40145769 AHDFRSRASBXHSE-UHFFFAOYSA-N 490.544 2.920 0 40 JFAB COc1ccccc1-n1c(=O)c2sccc2n(CC(=O)Nc2ccc(NC(C)=O)cc2)c1=O 57490926 SXOOFEGPRPPFFL-UHFFFAOYSA-N 464.503 2.820 0 40 JFAB COc1ccc2cc(CN(Cc3cccs3)Cc3nnnn3C[C@@H]3CCCO3)c(=O)[nH]c2c1 57607802 ZFZQKXMBRAMFFK-IBGZPJMESA-N 466.567 2.966 0 40 JFAB Cc1ccc(C)c(N2N=C(C(=O)N3CCN(CCCOCC(F)(F)F)CC3)CCC2=O)c1 60100844 IIFBVZVUMBWPPO-UHFFFAOYSA-N 454.493 2.899 0 40 JFAB CCn1cc(C(=O)N2CCC[C@H](C)C2)c(S(=O)(=O)N2CCN(c3cc(C)ccc3C)CC2)n1 67337462 SMOAZCCEZSTAFI-IBGZPJMESA-N 473.643 2.903 0 40 JFAB CCOC(=O)COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)ccc1OC 106756959 OXSCTXUNAXVHNN-PDGQHHTCSA-N 462.524 2.686 0 40 JFAB CCCS(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)C1 109028483 CWGQRQXZPPNFHY-FHWLQOOXSA-N 485.672 2.744 0 40 JFAB CCOc1ccccc1N(CCCC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)NC)S(C)(=O)=O 222628469 MLXQJOMDVCWTNX-SFHVURJKSA-N 493.601 2.934 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C 222921202 INIJIAJIUMZCGL-MRXNPFEDSA-N 499.008 2.645 0 40 JFAB CNC(=O)c1cc(S(=O)(=O)NCc2nc(-c3ccc(C(C)(C)C)cc3)no2)ccc1OC 223597326 WYPDDVIMLDQMAH-UHFFFAOYSA-N 458.540 2.881 0 40 JFAB CC[C@@H](NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(S(C)(=O)=O)cc1 225571301 BMAUNFYPKLJUNL-HXUWFJFHSA-N 450.582 2.756 0 40 JFAB CCOc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](CC)C(=O)NC)S(C)(=O)=O 260860614 OLMVWEMGMZSJDA-LJQANCHMSA-N 479.574 2.544 0 40 JFAB CC(C)CN1CCC2(CCCN(S(=O)(=O)c3ccccc3)[C@H]2CNC(=O)N(C)C)CC1 306134914 OBODVMCPZJHEMM-NRFANRHFSA-N 450.649 2.849 0 40 JFAB Cc1ccccc1NC(=O)COc1ccc(N2C[C@@H](C(=O)NCCCn3ccnc3)CC2=O)cc1 408614967 KGPDRVBCZHMLIA-FQEVSTJZSA-N 475.549 2.768 0 40 JFAB Cc1c(NC(=O)COC(=O)CN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)ccc(Br)c1Cl 408657924 KEBGNXHMSJGJDB-BHWMQLMCSA-N 481.730 2.700 0 40 JFAB NC(=O)C1CCN(C(=O)CN(c2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccccc2)CC1 409025479 VOFGIPVZNUQMRM-UHFFFAOYSA-N 470.378 2.913 0 40 JFAB COC(=O)c1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(C)cc3)n2C)c1 409342949 FLXASXSBIYGUIG-UHFFFAOYSA-N 453.524 2.571 0 40 JFAB Cc1nc(Nc2nnc(C)s2)cc([C@@H]2CCCN(C(=O)/C=C/c3c(C)nn(C)c3C)C2)n1 585291557 DFBYVZIJMFVZDA-KBOKABMXSA-N 452.588 3.458 0 40 JFAB CC(C)CN1CCOCCOc2ccc(C(=O)NCCC(N)=O)cc2Cc2cccc(c2)C1 643580934 YZVGBBHYPXDYDK-UHFFFAOYSA-N 453.583 2.750 0 40 JFAB CC(=O)c1ccc(N2CCN(C(=O)CCn3c(=S)[nH]c4cc5c(cc4c3=O)OCO5)CC2)cc1 2975387 WRLPHFARMRSFGL-UHFFFAOYSA-N 480.546 2.729 0 40 JFAB O=C(CSc1nnc(-c2ccco2)o1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 3377096 PIQSOCRPTUWUOM-UHFFFAOYSA-N 468.944 2.608 0 40 JFAB C[C@@H]1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1 4091991 DHMXCBJBWFRHFB-GOSISDBHSA-N 481.615 2.900 0 40 JFAB aggregator COc1cc(NC(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(NC(C)=O)cc4)C[C@]34C=C[C@H]2O4)cc(OC)c1OC 8764501 JGTYYGOXBQQZLB-PVFWEKFRSA-N 493.516 2.596 0 40 JFAB NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3F)c(F)c2)cc1 8810713 ORRFNPJUMFLPSP-UHFFFAOYSA-N 467.475 2.665 0 40 JFAB CC[C@H](C)n1c(S[C@@H](C)C(=O)OC)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 8893279 KJWNSMVZANVKOA-GJZGRUSLSA-N 468.601 2.591 0 40 JFAB O=C(O)C[C@H](C(=O)O)c1ccc(OCCCOc2ccc([C@@H](CC(=O)O)C(=O)O)cc2)cc1 8935150 YPJWABQCTZDBKX-KDURUIRLSA-N 460.435 2.820 0 40 JFAB CC[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N(C)CC(=O)Nc2ccccc2Cl)C1=O 8942451 WHMUTQRFPGUUGL-QFIPXVFZSA-N 460.893 2.733 0 40 JFAB CCOc1ccc(N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)CC2=O)cc1 9288744 KCCGAMQTMDNHPO-QGZVFWFLSA-N 457.552 2.861 0 40 JFAB COc1cc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4cccc(Cl)c4)c3n2)cc(OC)c1OC 9407956 FYJZPWVYSFBSOK-UHFFFAOYSA-N 455.858 2.554 0 40 JFAB COc1cc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4cccc(C)c4)c3n2)cc(Br)c1O 9407965 JDMIIXZSCHHXTL-UHFFFAOYSA-N 470.283 2.660 0 40 JFAB O=C(C(=O)N1CC=C(c2ccccc2)CC1)c1cn(CC(=O)N2CCOCC2)c2ccccc12 9519414 WYCRRMUBEQNBLO-UHFFFAOYSA-N 457.530 2.999 0 40 JFAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1cccc(C(F)(F)F)c1 9544964 VCDZVZIUSRUFBT-UHFFFAOYSA-N 457.426 2.766 0 40 JFAB C[C@H](Sc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2)C(=O)N1CCNC1=O 9603463 IZHWZCQBSMLNCI-AWEZNQCLSA-N 451.508 2.755 0 40 JFAB Cc1cc(Br)ccc1NC(=O)CN1C(=O)N[C@](C)(c2ccc3c(c2)OCCO3)C1=O 9703651 OODLJJSWMSPGDL-OAQYLSRUSA-N 474.311 2.934 0 40 JFAB O=C(NC[C@@H](c1ccco1)N1CCCC1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 9742146 UWKGJHZUMRAYDU-IBGZPJMESA-N 467.975 2.521 0 40 JFAB COc1ccc(-n2nnc3c(SCC(=O)NCCc4ccc(OC)c(OC)c4)ncnc32)cc1 11758690 SYPRNFVGDCUDAQ-UHFFFAOYSA-N 480.550 2.687 0 40 JFAB Cc1ccc2nc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)sc2c1 12140783 DIBODOHJCVOVNV-UHFFFAOYSA-N 488.635 2.834 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc(NC(=O)C3CC3)s2)cc1 12189928 ASBJBFQELVFSJF-UHFFFAOYSA-N 479.580 2.923 0 40 JFAB CCn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)nc2ccccc21 12551529 PFHWODPXSKVAID-UHFFFAOYSA-N 480.562 2.960 0 40 JFAB C[C@@H](C(=O)NC1CCCCC1)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 12886953 HGZTYNXYNOGUBS-HNNXBMFYSA-N 458.422 2.593 0 40 JFAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)N1CCN(c2ccncc2)CC1 12975551 FFBXPIRGVPXEBS-UHFFFAOYSA-N 478.574 2.804 0 40 JFAB O=C(NCC(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1)C1CCCCC1 12986842 MHRMYMFVJGJCFH-UHFFFAOYSA-N 462.399 2.523 0 40 JFAB C[C@H](NC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc12)[C@H]1CCCO1 13006738 SOFAKIAOZDNOFC-RNODOKPDSA-N 459.499 2.765 0 40 JFAB COCCNC(=O)[C@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)c(C)c1 13509285 CQUJXGUHZRIGQX-VWLOTQADSA-N 472.549 2.980 0 40 JFAB COc1ccc2[nH]c3c(N4CCN(S(=O)(=O)c5ccc(NC(C)=O)cc5)CC4)ncnc3c2c1 13551301 KCJIYBGAJLOHJG-UHFFFAOYSA-N 480.550 2.589 0 40 JFAB COC(=O)C1CCN(C(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)CC1 13612682 DJHBBDNFIFOORF-UHFFFAOYSA-N 456.870 2.536 0 40 JFAB Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N1CCN(C(=O)c2cnc3ccccn3c2=O)CC1 14167248 FVBXCKZUUPSAEW-UHFFFAOYSA-N 482.606 2.756 0 40 JFAB COCCN1C(=O)C(=O)N(CC(=O)Nc2sc3c(c2C(=O)c2ccc(C)cc2)CCCC3)C1=O 14339273 WDWLKVVKTCIGOP-UHFFFAOYSA-N 483.546 2.542 0 40 JFAB Cc1ccc2nc(C)c(Cc3nnc(SCC(=O)Nc4cccc(F)c4)n3C)c(=O)n2c1 15859205 KZZJONIJXJAVGO-UHFFFAOYSA-N 452.515 2.901 0 40 JFAB CCc1cccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3cc(OC)ccc3OC)C(=O)[C@@H]2[C@@H]2CCCN21 15958891 IPEIOLOHOWPCEO-PNOLHXSVSA-N 461.518 2.697 0 40 JFAB biogenic CCN1CCN([C@@H](c2cc3ccc(OC)cc3[nH]c2=O)c2nnnn2C2CCCCC2)CC1 19940389 AVJMVZKLEAMIDM-QFIPXVFZSA-N 451.575 2.755 0 40 JFAB CCOC(=O)Cc1csc(SCC(=O)N(Cc2cccs2)[C@@H]2CCS(=O)(=O)C2)n1 20057239 XJGZLBGNAPVUJA-CQSZACIVSA-N 474.651 2.618 0 40 JFAB COc1ccc(OC)c([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCN2CCOCC2)c1 20308186 GBWGMRDYFWFDHB-JOCHJYFZSA-N 468.481 2.827 0 40 JFAB COc1ccc(CCn2c(C)cc(C(=O)CN3CCN(CC(=O)N4CCCC4)CC3)c2C)cc1 22915361 LFOISDNRPCGFMU-UHFFFAOYSA-N 466.626 2.779 0 40 JFAB Cc1nn(C)c2ncc(NS(=O)(=O)c3ccc(-n4ncc(Cl)c(Cl)c4=O)cc3)cc12 22959417 SXVCXQHUOFZKKB-UHFFFAOYSA-N 465.322 2.930 0 40 JFAB O=C(c1nccnc1-c1nc2ccccc2s1)N1CCN(Cc2cc(=O)n3ccccc3n2)CC1 22989924 PHBIFZMOZHORLO-UHFFFAOYSA-N 483.557 2.719 0 40 JFAB Cc1c([C@H](C)NC(=O)C2=CN3CCS(=O)(=O)N=C3C=C2)cnn1-c1cccc(C(F)(F)F)c1 23057035 SBPWKAMSUWHNHQ-ZDUSSCGKSA-N 479.484 2.874 0 40 JFAB COc1ccccc1[C@H](C)NC(=O)COC(=O)CN1C(=O)N[C@]2(C[C@@H](C)CC(C)(C)C2)C1=O 23674561 TUGGZNKVVQLXFH-YWTKSJFSSA-N 459.543 2.552 0 40 JFAB O=C1CC2(CCCC2)C(=O)N1CN1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1 23763271 RLCDNVBPLFWEPW-UHFFFAOYSA-N 493.935 2.942 0 40 JFAB O=C(C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)N1CCCC[C@@H]1c1nc2ccccc2s1 24384720 GGLNUIADUYTEJV-RHSMWYFYSA-N 460.581 2.515 0 40 JFAB O=C(Nc1nc(CC(=O)N2CCC(NS(=O)(=O)c3cccs3)CC2)cs1)c1ccco1 25905303 GKTJREQDICDKIT-UHFFFAOYSA-N 480.593 2.562 0 40 JFAB CCN1C(=O)[C@@]2(c3ccccc31)[C@@H]1C(=O)N(c3ccc(OC)cc3OC)C(=O)[C@@H]1[C@@H]1CCCN12 26772127 QIPGXDQOEMTTFT-GGISIDAXSA-N 461.518 2.549 0 40 JFAB biogenic CCOC(=O)C1=C(COC(=O)CCc2c(C)c3ccc(C)cc3oc2=O)NC(=O)N[C@@H]1CC 32841090 RTTBNOFLKXMKDU-QGZVFWFLSA-N 456.495 2.794 0 40 JFAB COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)N2CCN(c3ccccc3)CC2)CC1 33775955 VYKKNOCZVAQDCI-UHFFFAOYSA-N 457.596 2.753 0 40 JFAB Cc1cc(NC(=O)[C@H]2[C@H]3C(=O)N(CCC(C)C)[C@H](C(=O)NC4CCCCC4)[C@@]34C=C[C@]2(C)O4)no1 33939896 IPSHFRYOSMALDM-JPJDGNMPSA-N 484.597 2.957 0 40 JFAB Cc1nc(-c2ccccn2)[nH]c(=O)c1CCC(=O)Nc1cccc(OCC(=O)N2CCCC2)c1 58155264 GHQQEKXNUDUORQ-UHFFFAOYSA-N 461.522 2.713 0 40 JFAB CCn1cc(C(=O)N2CCC[C@@H](C)C2)c(S(=O)(=O)N2CCN(c3cc(C)ccc3C)CC2)n1 67337467 SMOAZCCEZSTAFI-LJQANCHMSA-N 473.643 2.903 0 40 JFAB CCOc1ccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]32)cc1 101165733 HUDMPFOSWPBKHA-ZWKOTPCHSA-N 472.299 2.780 0 40 JFAB COc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cc(Cl)ccc3OC)CC2=O)c(OC)c1 138541324 XKAXCKQKVXMHTK-CYBMUJFWSA-N 462.886 2.901 0 40 JFAB COC(=O)CSc1nnc(NC(=O)[C@H](C)N(c2ccc(C)c(Cl)c2)S(C)(=O)=O)s1 223362181 RSXKFJIXRJNPHI-JTQLQIEISA-N 479.005 2.558 0 40 JFAB CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O 223476197 YEUCRSOCJFDDOW-IBGZPJMESA-N 496.029 2.711 0 40 JFAB CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C 223489579 JBIWHMDQRNNBMU-JOCHJYFZSA-N 488.654 2.512 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 223739787 XQJSBDLFEHGQDL-KRWDZBQOSA-N 466.003 2.968 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O 224859783 IIXMVMHQQUHNRN-GOSISDBHSA-N 493.601 2.852 0 40 JFAB CC(C)(C)N1C(=O)[C@H]2[C@H](C1=O)[C@@]1(N[C@H]2[C@H](O)c2ccc(Cl)cc2)C(=O)Nc2ccc(F)cc21 248240733 OHOFGOANDVJBSY-IHWFECONSA-N 471.916 2.732 0 40 JFAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 260896220 DHOXVLXSPLGEGU-RTWAWAEBSA-N 488.654 2.940 0 40 JFAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1 408617239 CHCJMCIAYYQPCN-OSICKASQSA-N 457.596 2.610 0 40 JFAB COC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)cc2)cc1 408663485 PTRSOXIWBPVSLV-WOJBJXKFSA-N 462.458 2.724 0 40 JFAB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(Br)ccc2OCC(=O)O)C1=O 409020305 NTTJSUDJOJGTKC-MRACZJACSA-N 458.286 2.900 0 40 JFAB CCOc1ccc(NC(=O)CSc2nc(N)c(NC(=O)c3ccc(OC)c(OC)c3)c(=O)[nH]2)cc1 2712618 ZJDLMMRKEWSHBO-UHFFFAOYSA-N 499.549 2.751 0 40 JFAB COCCCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3cc(Cl)ccc3OC)cc2C1=O 3508307 GECMZFDIOLCYJY-UHFFFAOYSA-N 460.870 2.777 0 40 JFAB CO[C@@H]1OC[C@H](NC(=O)CNC(=O)CCCCCCCCCCCCC(C)C)[C@@H](O)[C@H]1O 5492879 HDWFQKCUDHLFAA-GDKQOWJMSA-N 458.640 2.649 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1nc(O)c2cnn(-c3ccccc3)c2n1 8753241 MIBAPTWQRXZWPV-UHFFFAOYSA-N 498.590 2.811 0 40 JFAB COc1ccccc1OCCN1C(=O)[C@@]2(SC(NC(C)=O)=NN2C(C)=O)c2cccc(C)c21 8843754 UJZUXXFXJWWDQR-QHCPKHFHSA-N 468.535 2.584 0 40 JFAB Cc1nc(Cc2nnc(SCC(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)o2)cs1 9173698 QUUBELHIOCSFNT-UHFFFAOYSA-N 479.609 2.941 0 40 JFAB CC(C)CCn1cnc2c1c(=O)n(CC(=O)N1CCCCCC1)c(=O)n2Cc1ccccc1 9224101 KPFIVGHTXQCIOO-UHFFFAOYSA-N 451.571 2.857 0 40 JFAB NS(=O)(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc4ccccc4c3)C2)cc1 9227707 YLTDMXPJICZAIJ-GOSISDBHSA-N 473.576 2.527 0 40 JFAB Cc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)n1-c1ccccc1 9254191 QHLNIEOGNHKSAF-UHFFFAOYSA-N 481.563 2.897 0 40 JFAB COc1ccc([C@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CN2C(=O)C(=O)N(C)C2=O)cc1 9255257 FPCDQJIQZFREGJ-JOCHJYFZSA-N 470.485 2.947 0 40 JFAB COc1ccc(CNC(=O)[C@H](C)NC(=O)[C@H]2N3C(=O)c4ccccc4[C@@H]3SC2(C)C)cc1 9348264 WORMHUZXXZBEBO-HLNIAZEUSA-N 453.564 2.865 0 40 JFAB Cc1ccc(OCCN2CCN(C(=O)CCC(=O)Nc3nnc(CC(C)C)s3)CC2)cc1 9350142 KFLFICIWAFVLSI-UHFFFAOYSA-N 459.616 2.987 0 40 JFAB CCOc1ccc(NC(=O)CSc2nnc(Cc3cc(=O)[nH]c(=O)[nH]3)n2-c2ccc(F)cc2)cc1 9382038 VHKBZYFDNGPDDD-UHFFFAOYSA-N 496.524 2.503 0 40 JFAB Cc1ccc(NC(=O)CSc2ncnc3ccccc23)cc1S(=O)(=O)N1CCOCC1 9581038 UJHQQCCOBPSWSI-UHFFFAOYSA-N 458.565 2.690 0 40 JFAB C[C@H]1Cc2cc(C(=O)N3CCC(C(=O)Nc4ccc5c(c4)OCO5)CC3)ccc2N1S(C)(=O)=O 9642907 QWCDHQBQSXJHMB-HNNXBMFYSA-N 485.562 2.617 0 40 JFAB COc1ccc(S(=O)(=O)NC[C@@H](c2ccco2)S(=O)(=O)c2ccc(F)cc2)cc1OC 9740921 NPCSDWGDILSVFN-FQEVSTJZSA-N 469.512 2.929 0 40 JFAB COc1cc2c(cc1OC)CN(C(=O)[C@@H]1CCCN(S(=O)(=O)c3cccs3)C1)CC2 9779107 DVJDHOAOVQYFIO-MRXNPFEDSA-N 450.582 2.751 0 40 JFAB COc1ccc(OC)c([C@H]2CCCN2C(=O)c2ccc(NC(=O)CSc3nnnn3C)cc2)c1 9781166 FIYLAHAHIYEXCA-LJQANCHMSA-N 482.566 2.935 0 40 JFAB COc1ccccc1CCNC(=O)c1cn(C)c2c(=O)n(-c3ccc(Cl)cc3)c(=O)[nH]c12 9819881 PTOYPKALJJIYOA-UHFFFAOYSA-N 452.898 2.652 0 40 JFAB CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)c1 9882348 IUMWKLMUBWXVDZ-UHFFFAOYSA-N 450.513 2.773 0 40 JFAB Cc1cc(-n2c(C)cc(C(=O)COC(=O)CN3C(=O)N[C@@]4(CCCC[C@H]4C)C3=O)c2C)no1 10758436 XXPKBJWYTPMIMG-JCQPUDPBSA-N 456.499 2.617 0 40 JFAB Cc1ccc(-c2nnc3n(Cc4ccc(Br)cc4)c4c(=O)n(C)c(=O)n(C)c4n23)cc1 10969612 VTBLVWBDRGELHJ-UHFFFAOYSA-N 479.338 2.868 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc2nnc(SCC(=O)NCCc3ccc(Cl)cc3)n2c1 11179517 KWUHDGYMLQVYQP-UHFFFAOYSA-N 482.031 2.864 0 40 JFAB O=S(=O)(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cccc(C(F)(F)F)c1 12585201 UZTQOVYLLQHANB-UHFFFAOYSA-N 450.460 2.527 0 40 JFAB C[C@@H](Sc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1)C(=O)Nc1ccc2c(c1)CCC2 12643400 UJQZORZRRAVGHD-MRXNPFEDSA-N 460.625 2.626 0 40 JFAB CCOc1cc(C(=O)Nc2cccc(N3CCCC3=O)c2)ccc1OCC(=O)N1CCOCC1 12679522 GOCUNTVJZLFMFP-UHFFFAOYSA-N 467.522 2.702 0 40 JFAB Cc1cc(O[C@H](C)C(=O)NCC(=O)N2CC[C@@]3(O)CCCC[C@H]3C2)c2c3c(c(=O)oc2c1)CCC3 12864747 IBWBZJFXIOHSRC-UHMYUZELSA-N 482.577 2.627 0 40 JFAB biogenic CCCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1 12982939 OEWNQHUWISZVCS-UHFFFAOYSA-N 460.552 2.783 0 40 JFAB CCOC(=O)c1cc(CC)sc1NC(=O)COC(=O)CNS(=O)(=O)/C=C/c1ccc(C)cc1 13100517 KEEASPYWGGGUEI-ZHACJKMWSA-N 494.591 2.868 0 40 JFAB O=C(CN(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NC1CCCCC1 13503122 KFOMMRUBHIEPGD-UHFFFAOYSA-N 467.588 2.643 0 40 JFAB Cc1cccc(CNC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)c1 13671771 XFDJYRNJGKPBKX-UHFFFAOYSA-N 458.321 2.682 0 40 JFAB Cc1nn(Cc2ccccc2Cl)c(C)c1/C=C/C(=O)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 14083343 ICNODLYEIJIPEV-DUIUGDAFSA-N 477.030 2.546 0 40 JFAB C[C@H](Sc1nnc(-c2cccnc2)n1C1CC1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 14128528 LDTHRZVZYIMQFD-KRWDZBQOSA-N 498.634 2.689 0 40 JFAB CS(=O)(=O)N1CCN(C(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)CC1 18329664 GSKIKPVQRSGKFH-UHFFFAOYSA-N 456.593 2.940 0 40 JFAB COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3cc(C)ccc3OC)CC2)cc1OC 20016703 YMNOCFATIRNVLW-UHFFFAOYSA-N 462.568 2.738 0 40 JFAB Cc1ccc(C)c(N(CC(=O)N2CCN(c3cccc(C)c3C)CC2)S(=O)(=O)N(C)C)c1 20244959 BXEDYEYYAXFGHZ-UHFFFAOYSA-N 458.628 2.882 0 40 JFAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(CCN1CCOCC1)[C@H]3c1cccc(OC)c1OC 20308487 QLXAFDYWBFLGSL-QFIPXVFZSA-N 480.517 2.696 0 40 JFAB CCN1CCc2c([nH]c3ccccc23)[C@@H]1c1c(O)n(CCc2ccc(OC)cc2)c(=O)[nH]c1=O 20757952 NHKUUUPKOPBIJD-QHCPKHFHSA-N 460.534 2.942 0 40 JFAB biogenic CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1O 33708746 ZMWKCGVYDMVYTI-HGHGUNKESA-N 483.583 2.574 0 40 JFAB CCc1ccccc1NC(=O)CN1CCN(C(=O)[C@@H](C)NC(=O)c2ccc(Cl)cc2)CC1 36385065 GZUSWZQSTDIEON-QGZVFWFLSA-N 456.974 2.804 0 40 JFAB COC(=O)C1=C(CN2CCN(c3ccc(C(C)=O)cc3)CC2)NC(=O)N[C@H]1c1ccc(C)cc1 51318414 OGNQCICMXUDQAK-DEOSSOPVSA-N 462.550 2.801 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccncc3)c(=O)n2[C@H]1c1ccc(SC)cc1 59418519 VRBVQPZUEYQQPS-LVSKKATPSA-N 451.573 2.915 0 40 JFAB C[C@H]1Cc2ccccc2N1C(=O)CN1N=C(c2nc(-c3ccc4c(c3)OCO4)no2)CCC1=O 72329698 ISXCOYCIVAGICC-AWEZNQCLSA-N 459.462 2.770 0 40 JFAB O=C(Cc1ccc(-n2c(=O)[nH]c3ccsc3c2=O)cc1)N1CCN(c2ccccc2F)CC1 72331392 HIWNODZHCFEOCV-UHFFFAOYSA-N 464.522 2.771 0 40 JFAB COc1cc(CN[C@@H](C)c2ccc(NS(C)(=O)=O)cc2)ccc1OCC(=O)N1CCCC1 95373585 GGQAKZUMIASPQC-KRWDZBQOSA-N 461.584 2.919 0 40 JFAB CCCCOc1ccc(C(=O)/N=c2\sc3cc(S(N)(=O)=O)ccc3n2CC(=O)OCC)cc1 100877466 SAFUIBRZAVLPIG-GYHWCHFESA-N 491.591 2.833 0 40 JFAB O=C(Nc1ccc2c(c1)OCCCO2)[C@@H]1[C@H]2CC[C@@H](C2)N1S(=O)(=O)c1ccc2c(c1)OCCO2 101007748 WBTYKPXCBVFSDX-YGJVYZRNSA-N 486.546 2.799 0 40 JFAB CCOc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4ccc(Br)cc4)[C@@H]3C2=O)cc1 101166190 ORUBCBCTAXBNTJ-ROUUACIJSA-N 472.299 2.780 0 40 JFAB Cc1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]2[C@H]2C[C@@H]3[C@@H]3C(=O)N(CCC(=O)O)C(=O)[C@@H]23)cc1 169702464 MKXYAQWMYZNEGM-BWIRLVFQSA-N 470.572 2.693 0 40 JFAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccccc1C(=O)NCCCOC 222930746 ZPWHFDKPRZOIPD-OAQYLSRUSA-N 477.583 2.645 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 222935378 ZUOLVLUULSOMLV-GOSISDBHSA-N 451.976 2.659 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 223075880 LNBXUKCUPMKTFA-FQEVSTJZSA-N 466.003 2.968 0 40 JFAB CS(=O)(=O)N(CC(=O)NCCOc1cccc2ccccc12)c1ccc2c(c1)OCCO2 223530878 FLQDTUUBIKILIX-UHFFFAOYSA-N 456.520 2.572 0 40 JFAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)N1CCN(c2cccc(Cl)c2)CC1 224985898 XCALAXIAZDRCCB-UHFFFAOYSA-N 466.003 2.880 0 40 JFAB CCCSc1nnc(NC(=O)[C@H](C)N(c2cc(OC)ccc2OC)S(C)(=O)=O)s1 225137663 PFPZXRVUKKZYFV-NSHDSACASA-N 460.603 2.851 0 40 JFAB Cc1ccc(Oc2ncccc2C(=O)N2CC[C@@](O)(CN3CCN(c4ccccc4)CC3)C2)cn1 257270179 MTBUWDSUWBNLEH-HHHXNRCGSA-N 473.577 2.977 0 40 JFAB CN(C)[C@@H]1CC[C@@]2([C@@H](O)CNC(=O)CC3(O)CCCCC3)C[C@H](c3ccccc3)C[C@](C)(O2)[C@H]1O 257325325 WSMLYBDCMNMTGV-LIQRXQDRSA-N 488.669 2.725 0 40 JFAB Cc1ccc(Cl)cc1N([C@H](C)C(=O)NCc1cccc(CN2CCOCC2)c1)S(C)(=O)=O 260892651 BTFISFKTWACFHT-GOSISDBHSA-N 480.030 2.952 0 40 JFAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 261014109 UXMDTHYXKPQLHR-ROUUACIJSA-N 493.601 2.932 0 40 JFAB COC(=O)c1cc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)cc(C(=O)OC)c1 408584456 PWNCEELAEJSRPB-INIZCTEOSA-N 474.535 2.608 0 40 JFAB CC(C)CNC(=O)[C@H](C)Oc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1 408600805 COOBTMDTPICKGK-FQEVSTJZSA-N 459.612 2.733 0 40 JFAB O=C(CN1C(=O)[C@@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21)NC[C@H]1CCCO1 408652813 IJQNJUPRKRPANX-LLRQQQKNSA-N 485.367 2.875 0 40 JFAB CCOC(=O)C1CCN(C(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)CC1 409026169 HXPIQSFPBUIKBD-UHFFFAOYSA-N 470.897 2.927 0 40 JFAB COc1cccc(OC)c1C(=O)N1CCC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)CC1 409050845 BCIFXKLQBYJFIO-UHFFFAOYSA-N 495.576 2.629 0 40 JFAB COc1ccc(CCNC(=O)CSc2n[nH]c([C@@H]3COc4ccccc4O3)n2)cc1OC 524733858 WEPLJGGEKMKMIW-IBGZPJMESA-N 456.524 2.785 0 40 JFAB CCOc1ccccc1N1C[C@H](C(=O)OCC(=O)Nc2ccc3c(c2)OC(F)(F)O3)CC1=O 2652189 ZMBWBESHSBXPDC-CYBMUJFWSA-N 462.405 2.942 0 40 JFAB COC(=O)c1c(NC(=O)/C=C/c2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)sc(C)c1C 3437328 HTFWQESYHGBHDE-SOFGYWHQSA-N 494.591 2.833 0 40 JFAB Cc1ccc(Cn2c(=O)c3ccccc3n3c(SCC(=O)NC(=O)NC(C)C)nnc23)cc1 3511905 ZTFDFSSVWOJYSG-UHFFFAOYSA-N 464.551 2.727 0 40 JFAB COc1ccc(CCN(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2cc(C)on2)cc1OC 4409843 IRAVNNDCJUDUCP-UHFFFAOYSA-N 486.569 2.849 0 40 JFAB COc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccccc2C(C)=O)cc1S(=O)(=O)N1CCCC1 8849873 YLIDBOBLGMJYTG-MRXNPFEDSA-N 474.535 2.866 0 40 JFAB CCOC(=O)c1ccc(NC(=O)[C@@H]2CCC(=O)N2[C@H]2OC(=O)c3c2ccc(OC)c3OC)cc1 9034018 CHTOQOANMYKQMI-AOMKIAJQSA-N 468.462 2.679 0 40 JFAB biogenic CCN(CC)S(=O)(=O)c1cc(C(=O)N(Cc2ccco2)[C@@H]2CCS(=O)(=O)C2)ccc1Cl 9314369 OYUCPRRPJIEBCY-MRXNPFEDSA-N 489.015 2.793 0 40 JFAB CCOC(=O)c1oc2ccccc2c1COC(=O)CNS(=O)(=O)c1ccc2c(c1)OCCCO2 9465776 NOGIAUUEEUDPIN-UHFFFAOYSA-N 489.502 2.793 0 40 JFAB CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)Sc2nnc(C(F)(F)F)n2C)cc1 9544693 PYSXYVOQCJHCKQ-JTQLQIEISA-N 451.496 2.640 0 40 JFAB Cc1ccc(C(=O)NCCSCc2ccccc2F)cc1S(=O)(=O)N1CCOCC1 10281816 WSIFMLWDHPFEPU-UHFFFAOYSA-N 452.573 2.818 0 40 JFAB CC(=O)c1ccc(N2CCN([C@@H](C)C(=O)NCC(=O)Nc3c(C)cccc3C)CC2)c(F)c1 12778462 HGHVEEJABONLHG-SFHVURJKSA-N 454.546 2.911 0 40 JFAB C[C@H](NC(=O)C(C)(C)C)C(=O)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1 12972865 NFJUEJISQWMDDU-LBPRGKRZSA-N 483.940 2.743 0 40 JFAB COc1ccccc1C(=O)N[C@H](CCSC)C(=O)NC[C@@H](c1ccc(F)cc1)N1CCOCC1 12973304 CAYKSJVMLVRHJC-YADHBBJMSA-N 489.613 2.876 0 40 JFAB COc1cccc(CNC(=O)[C@H](C)NC(=O)[C@H]2N3C(=O)c4ccccc4[C@@H]3SC2(C)C)c1 13571992 RCIYNGLCRUROHE-HLNIAZEUSA-N 453.564 2.865 0 40 JFAB COc1ccc(-c2c(C)oc3cc(OCC(=O)N[C@@H]4C=CS(=O)(=O)C4)ccc3c2=O)cc1 13724667 NKTPMFUMNZKBEI-MRXNPFEDSA-N 455.488 2.583 0 40 JFAB biogenic COc1ccc([C@@H](CNC(=O)[C@H]2CC(=O)N(Cc3ccc(C)cc3)C2)N2CCOCC2)cc1 14014699 FYFMNSBQILFVBV-LADGPHEKSA-N 451.567 2.542 0 40 JFAB COc1cc2c(cc1OC)CN(C(=O)[C@@H]1CCCN(S(=O)(=O)c3ccc(F)cc3)C1)CC2 14890914 AIIYQIMFRIRGOF-QGZVFWFLSA-N 462.543 2.829 0 40 JFAB CCn1cc(C(=O)N2CCN(C(=O)c3ccc(F)cc3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 16838994 KIJCFYKCTFOALS-UHFFFAOYSA-N 473.508 2.896 0 40 JFAB COc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2cccc(C)c2C)cc1 17135648 UMEARNSVYZUAIV-UHFFFAOYSA-N 492.561 2.591 0 40 JFAB COc1ccc(OCCN2CCN(C(=O)c3ccc(S(=O)(=O)C(F)F)cc3)CC2)cc1 18111993 JYFLEUABWWYMIU-UHFFFAOYSA-N 454.495 2.528 0 40 JFAB Cc1ccc2cc([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(Cc4ccccc4)CC3)c(=O)[nH]c2c1 19940606 YXEVKCONWVZBMD-JYFHCDHNSA-N 499.619 2.909 0 40 JFAB CC1CCC2(CC1)NC(=O)N(NC(=O)COC(=O)c1ccc(COc3ccc(F)cc3)o1)C2=O 24716900 UEWLKUHVUVZJPU-UHFFFAOYSA-N 473.457 2.686 0 40 JFAB COc1ccc([C@H](NC(=O)c2cc(S(=O)(=O)NC3CC3)ccc2C)c2nccn2C)cc1 25160799 CGINHAZVAPFVGW-NRFANRHFSA-N 454.552 2.697 0 40 JFAB CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)N(C)Cc1cnn(-c2ccccc2)c1 30550676 GGKXEWHPZHHLHW-XMMPIXPASA-N 498.605 2.995 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCC[C@@H]1C(=O)OCc1cc(=O)oc2cc3c(cc12)CCC3 32776461 OTXZOEBRVIDNNP-LJQANCHMSA-N 472.519 2.783 0 40 JFAB COc1ccc(C(=O)N2CCN(C[C@H]3CCCO3)CC2)cc1S(=O)(=O)N1CCCc2ccccc21 32987906 GXVPDNVETLSCNP-JOCHJYFZSA-N 499.633 2.774 0 40 JFAB Cc1cccc(NC(=O)CN2CCN(C(=O)[C@@H]3CCCN3C(=O)c3cccs3)CC2)c1C 35349170 SPZAXTCDMKJRSV-FQEVSTJZSA-N 454.596 2.752 0 40 JFAB Cc1ccc(C(=O)[C@@H](C)OC(=O)CNS(=O)(=O)c2ccc(N3CCCC3=O)cc2)cc1C 39996350 WFUDYIFTCMFCTA-QGZVFWFLSA-N 458.536 2.523 0 40 JFAB CCN1CCN([C@@H](C)CNC(=O)c2ccc(S(=O)(=O)c3ccc(Br)cc3)o2)CC1 41155267 PBVYPNKANFSUTR-HNNXBMFYSA-N 484.416 2.631 0 40 JFAB CCOC(=O)c1ccccc1NC(=O)Cn1nc2cc(-c3ccc(OC)cc3)nc(C)n2c1=O 67226548 PCTYFSJMTDRQOW-UHFFFAOYSA-N 461.478 2.690 0 40 JFAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(-n4nc(C)cc4C)nn3)cc2)nc(C)n1 77197141 QAGCXSNVYPSADO-UHFFFAOYSA-N 478.538 2.739 0 40 JFAB COc1cccc(C(=O)[C@@H]2[C@@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@@H]3[C@H]3C=Cc4ccccc4N23)c1 101479280 GUNZDWGYZPJSTE-ISQZKQDNSA-N 458.514 2.942 0 40 JFAB O=C(CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 102807886 MEHZLODINNWSSV-WOJBJXKFSA-N 459.568 2.531 0 40 JFAB COc1ccccc1C(=O)NN1C[C@@H](C(=O)OCC(=O)Nc2cccc(Cl)c2Cl)CC1=O 139117127 LACQJUCZJAYNHB-LBPRGKRZSA-N 480.304 2.677 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 222981018 JUVCDEJYHBLGOR-NRFANRHFSA-N 459.612 2.931 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 223075945 LNBXUKCUPMKTFA-HXUWFJFHSA-N 466.003 2.968 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)N[C@@H]1CCCc2ccccc21 223173220 SXUBFQYFFIUBLP-JOCHJYFZSA-N 458.580 2.843 0 40 JFAB CS(=O)(=O)N(CCCC(=O)N1CCN(C/C=C/c2ccccc2)CC1)c1ccc2c(c1)OCCO2 224665770 WIAYUASJTUIYJC-WEVVVXLNSA-N 499.633 2.862 0 40 JFAB CN1CCN(S(=O)(=O)Cc2ccc(C(=O)NCc3cccc(C(F)(F)F)c3)cc2)CC1 224869393 NYWNVUOCCOPGKG-UHFFFAOYSA-N 455.502 2.713 0 40 JFAB CCOc1ccc(-c2noc(CN(C)C(=O)CN(Cc3ccccc3F)S(C)(=O)=O)n2)cc1 225073052 YUCCQGAYZXHZSD-UHFFFAOYSA-N 476.530 2.695 0 40 JFAB CNC(=O)[C@@]1(c2ccccn2)CCCN(C(=O)[C@]2(CCCc3ccncc3)CCCN(C)C2)C1 257296087 RBEHDBKKENRGLB-SXOMAYOGSA-N 463.626 2.818 0 40 JFAB COc1ccc(N([C@@H](C)C(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)cc1Cl 260930928 LGNFGSPDNBLFCX-KGLIPLIRSA-N 489.015 2.784 0 40 JFAB COc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2)CC1=O 408660891 LXUXOERDMOTCPP-FHQRFLIISA-N 472.497 2.965 0 40 JFAB CCc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(C)(=O)=O)cc1 409027171 BGQRCMWJKIDQKF-UHFFFAOYSA-N 479.624 2.828 0 40 JFAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)c(Br)cc1OCC(=O)OC 409134335 OFOKCLLIZGGXEA-WLRTZDKTSA-N 474.285 2.521 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N3CCC(CCc4ccc(O)cc4)CC3)CC2)cc1 516388308 VWAOGLBKKUYXEG-UHFFFAOYSA-N 485.650 2.878 0 40 JFAB Cc1ccc(C)c(NC(=O)CSc2nnc(CNC(=O)c3ccc4c(c3)OCO4)n2C)c1 687521 UYFSTZKEFJKWOS-UHFFFAOYSA-N 453.524 2.821 0 40 JFAB O=C(CCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)N1CCN(c2ccc(F)cc2)CC1 2975382 FWIDEOANDGQMRY-UHFFFAOYSA-N 456.499 2.666 0 40 JFAB COC(=O)[C@H](NC(=O)[C@@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)OCc1ccccc1)[C@@H](C)O 4015588 JLDJTQOVMYHETR-ZPMCFJSWSA-N 486.565 2.740 0 40 JFAB CC(=O)c1ccc(NC(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2nnnc2Sc2ccccc2)cc1 4259302 QKOGJSUOPIWJPV-MTQWCTHYSA-N 467.507 2.983 0 40 JFAB biogenic,in-vitro COc1ccc(C(=O)NCc2cccc(C(F)(F)F)c2)cc1S(=O)(=O)N1CCOCC1 8862394 PNGZAUFRECBTGV-UHFFFAOYSA-N 458.458 2.665 0 40 JFAB CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 8877390 JNTQSSGVHLUIBL-GRLUNPEZSA-N 464.643 2.883 0 40 JFAB biogenic O=C(COC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)Nc1cc(Cl)cc(Cl)c1 9284618 UQGGBZOXESXWOG-UHFFFAOYSA-N 473.334 2.810 0 40 JFAB Cc1ccc(NC(=O)Cc2n[nH]c(=O)c3ccccc23)cc1S(=O)(=O)N1CCCCCC1 9385159 LEEAPQRMSVQGIY-UHFFFAOYSA-N 454.552 2.977 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1)c1ccc2c(c1)OCO2 9391652 PTDTVDVLSQRQNJ-AEFFLSMTSA-N 493.541 2.637 0 40 JFAB COc1ccc(N2C[C@H](NC(=O)N3CCN(c4cccc(Cl)c4)CC3)CC2=O)cc1OC 9568825 QUNGZGFAZXZVTN-QGZVFWFLSA-N 458.946 2.994 0 40 JFAB C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O 9699581 NQQCLESFBNCMLD-OAHLLOKOSA-N 486.015 2.918 0 40 JFAB CC(C)(C)NC(=O)COC(=O)c1ccc(CNS(=O)(=O)c2ccc(F)c(F)c2F)cc1 9747956 PSBBINSNYJYXHD-UHFFFAOYSA-N 458.458 2.654 0 40 JFAB COC(=O)c1ccc(NC(=O)Cn2cc(OC)c(=O)cc2CSc2nccc(C)n2)cc1 9815333 YACOKGBPJIURET-UHFFFAOYSA-N 454.508 2.673 0 40 JFAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)c(C)c2)cc1 9933317 JQDDLCCOEMJFLG-UHFFFAOYSA-N 489.575 2.769 0 40 JFAB O=C(OCC(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccccc1I 10735354 QLBYUXBOCLVNJP-UHFFFAOYSA-N 468.266 2.936 0 40 JFAB Cn1c(=O)c2c(n(C)c1=O)n1c(-c3ccccc3)nnc1n2Cc1ccc(Br)cc1 10969581 BMKFKTXYFSRRSK-UHFFFAOYSA-N 465.311 2.559 0 40 JFAB CCN(C(=O)COC(=O)/C(=C/c1cccc(OC)c1)c1ccccc1)[C@H]1CCS(=O)(=O)C1 11201952 XAXPXZYVPCANJR-QCBCRBAMSA-N 457.548 2.815 0 40 JFAB O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN=C1SCc1cccc(F)c1 11757666 SYMPUUNWUSZOPC-UHFFFAOYSA-N 463.556 2.592 0 40 JFAB CC(C)NC(=O)Cc1ccc(-n2c(=O)c3ccccc3n(CC(=O)NCCc3ccccc3)c2=O)cc1 12415961 VSXWJGSLLRTSJJ-UHFFFAOYSA-N 498.583 2.578 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)N1CC(=O)Nc3ccccc31)n2C 12627416 HIBIOULCSCQRSU-UHFFFAOYSA-N 469.567 2.522 0 40 JFAB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12 12635279 SSBJYULOYGKYIO-UHFFFAOYSA-N 465.535 2.677 0 40 JFAB Cc1ccc(-c2noc(CN3CCN(C(=O)c4ccc5c(c4)C[C@H](C)N5S(C)(=O)=O)CC3)n2)cc1 12764004 AAIQHCSCSDJRTK-SFHVURJKSA-N 495.605 2.714 0 40 JFAB CCOC(=O)/C=C1\SCC(=O)N1CC(=O)Nc1sc2c(c1C(=O)OC)CCCCC2 12800646 APJQVSJIXZGCPO-SXGWCWSVSA-N 452.554 2.722 0 40 JFAB O=C1CN(C(=O)COC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)c2ccccc2N1 13129477 PGAVWXHYQKFZMD-UHFFFAOYSA-N 491.525 2.580 0 40 JFAB CCOc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCCOC)c2cccnc2)cc1 13509330 UPEHGVIWDGNZBZ-VWLOTQADSA-N 488.548 2.762 0 40 JFAB C[C@H](NC(=O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1)C(=O)N(C)Cc1ccccc1 13681913 ZIWDPPPRFAVMOR-YMISUZCDSA-N 471.623 2.935 0 40 JFAB COc1ccc(CNc2nnc(SCC(=O)NC(=O)[C@H]3COc4ccccc4O3)s2)cc1 14141960 STCNXHWYPOSONF-QGZVFWFLSA-N 472.548 2.734 0 40 JFAB CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)CSc1nnc(-c2ccccc2F)n1C 14242359 WMVOVRKGRZKPIN-UHFFFAOYSA-N 485.541 2.972 0 40 JFAB COc1ccc(Cl)cc1S(=O)(=O)N(C)CC(=O)N1CCN(c2cccc(Cl)c2)CC1 16187668 KWBVMARIWMHXLH-UHFFFAOYSA-N 472.394 2.971 0 40 JFAB COc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN2CCOCC2)ccc1O 16742224 JOQLMOVBKJIHCC-JOCHJYFZSA-N 450.491 2.775 0 40 JFAB COc1ccc2nc(N(CCN3CCOCC3)C(=O)c3ccc(N4C(=O)CCC4=O)cc3)sc2c1 20743189 PVMJUFFEGFKCMH-UHFFFAOYSA-N 494.573 2.937 0 40 JFAB CCCCn1c(CSc2ncnc3c2cnn3C)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 21754914 FOMLARXTQNKOCB-UHFFFAOYSA-N 476.566 2.704 0 40 JFAB C[C@H](Sc1nnc2n1CCCCC2)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 22134386 DAPKDJODVIZBMB-AWEZNQCLSA-N 473.584 2.715 0 40 JFAB NC(=O)C1CCN(C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cc(Cl)ccc2Cl)CC1 22246387 JDRAWJRGKKSVCZ-SFHVURJKSA-N 484.405 2.607 0 40 JFAB CN1CCN([C@@H](CNC(=O)C(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccsc2)CC1 22766309 FGSJAXGLLXABDA-KRWDZBQOSA-N 456.490 2.690 0 40 JFAB O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CN1CCN(Cc2ccc3c(c2)OCO3)CC1 22786212 ZDKXTUISHDNXDO-UHFFFAOYSA-N 484.556 2.986 0 40 JFAB CCOc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCN(CCN4CCCC4)CC3)c2)cc1 22924481 SEVWDSONVKQPTG-UHFFFAOYSA-N 486.638 2.740 0 40 JFAB C[C@H]1CN(S(=O)(=O)N2CCN(Cn3cc(C(F)(F)F)cc(Cl)c3=S)CC2)C[C@H](C)O1 23194986 PZUZYATUHQQBMT-STQMWFEESA-N 488.985 2.819 0 40 JFAB O=C(CN1CCN(C(=O)c2cccnc2Sc2ccccc2Cl)CC1)N1CCOCC1 32722641 NFFKBXNTFORQMJ-UHFFFAOYSA-N 460.987 2.503 0 40 JFAB COc1ccc(CNC(=O)[C@@H](C)Sc2nnc(COc3ccccc3F)n2N)cc1OC 32774543 OHDYWUXYDMNCLD-CYBMUJFWSA-N 461.519 2.524 0 40 JFAB Cn1c(=O)c2c(ncn2CCCC(=O)N2CCc3sccc3[C@H]2c2cccs2)n(C)c1=O 32821019 BQWXDASGBJPJLH-SFHVURJKSA-N 469.592 2.511 0 40 JFAB O=C(Nc1cc(C(F)(F)F)c[nH]c1=O)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 32936604 CDTARNWHLNVBJA-UHFFFAOYSA-N 465.400 2.711 0 40 JFAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)N1CCc2nc[nH]c2[C@@H]1c1ccc(OC)cc1F 36576548 LNLKPRUHERMQFO-IRLDBZIGSA-N 452.486 2.999 0 40 JFAB CC(C)(C)OC(=O)N1CCC[C@H](C(=O)N[C@H]2CCCN(Cn3c(=O)oc4ccccc43)C2)C1 40149238 BOKUOJVCMQJTND-ROUUACIJSA-N 458.559 2.780 0 40 JFAB COC(=O)C1=C(CN2CCN(c3ccccc3OC)CC2)NC(=O)N[C@H]1c1ccccc1Cl 57414967 KGUPIXFIOJGCNA-QFIPXVFZSA-N 470.957 2.952 0 40 JFAB CCOc1ccc([C@@H]2NC(=O)NC(CN3CCN(c4ccc(C)cc4)CC3)=C2C(=O)OC)cc1 57415456 JQLNTVRFSZLYFN-DEOSSOPVSA-N 464.566 2.997 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3ccccc3)CC2)NC(=O)N[C@@H]1c1ccccc1OC 67287492 KPXDCOMSKSCUFI-HSZRJFAPSA-N 450.539 2.689 0 40 JFAB C[C@H]1NC(C(=O)Nc2cc(F)c(I)c(F)c2)=NN(c2ccccc2)C1=O 68821689 VHCRUBGGFYGIGU-SECBINFHSA-N 470.217 2.846 0 40 JFAB Cn1c(NC(=O)CN2CCN(c3ncccn3)CC2)c2c3c(cccc31)C(=O)c1ccccc1-2 85409603 ZRZKWPUHOIQBAL-UHFFFAOYSA-N 452.518 2.940 0 40 JFAB CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](C(=O)O)C(C)C)CC1 100773865 CFHPYBICEFNNRW-XWTMOSNGSA-N 455.596 2.684 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 223866834 UMRLQXFACDZBLJ-MRXNPFEDSA-N 467.538 2.674 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 223870977 DNFAZROSJGAEMS-OAHLLOKOSA-N 485.528 2.813 0 40 JFAB Cc1ccc(C)c(OCCNC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c1 224009051 LHCSOZSIXWIEIW-UHFFFAOYSA-N 452.960 2.787 0 40 JFAB COc1cccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)c1 224356213 QVUXOBLOAANONX-UHFFFAOYSA-N 450.532 2.571 0 40 JFAB CCN1CCN(C(=O)c2ccc(OC)c(CN(C)S(=O)(=O)c3ccc(Cl)cc3)c2)CC1 224795715 BWDCRVMQNABHBB-UHFFFAOYSA-N 466.003 2.947 0 40 JFAB CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O 225052301 GTQCCJLPNIAIED-HXUWFJFHSA-N 489.638 2.756 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2C 225680055 JBYKJHLLHZHHCF-UHFFFAOYSA-N 497.620 2.584 0 40 JFAB Cc1nc(C)c(C(=O)N2CC[C@H](Oc3ccc(F)cc3)[C@@H](CC(=O)N3CCN(C)CC3)C2)s1 257206894 BFJBWZPZYGGFJU-RXVVDRJESA-N 474.602 2.973 0 40 JFAB Cc1cc(Oc2ccc(C(N)=O)cc2)nc([C@H]2CCCCN2C(=O)CN(C)C2CCN(C)CC2)n1 257216522 CUWPGOVAXLZEOO-JOCHJYFZSA-N 480.613 2.756 0 40 JFAB CNC(=O)[C@@]1(c2ccccn2)CCCN(CC(=O)Nc2ncc(Cc3ccccc3F)s2)C1 257260195 LBSRCOVKCVWSKF-DEOSSOPVSA-N 467.570 2.986 0 40 JFAB Cc1nn(C)cc1C(=O)N1CCC[C@@](COc2cccc(Cl)c2)(CC(=O)N2CCN(C)CC2)C1 257344333 ZWSYKXXWPPFLSG-RUZDIDTESA-N 488.032 2.847 0 40 JFAB COc1cccc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1 260960361 XNRLVIAGBLFBRO-GOSISDBHSA-N 493.601 2.790 0 40 JFAB COC(=O)COc1c(Br)cc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc1OC 409068137 FUPDAFYJPASGDS-MRACZJACSA-N 488.312 2.607 0 40 JFAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCC(C(N)=O)CC1)c1ccc(C)c(C)c1 409393009 UWMMBFHXIXNLIJ-UHFFFAOYSA-N 473.595 2.540 0 40 JFAB COc1cc(CN2CC[C@H](O)[C@@](O)(COc3cccc(C)c3)C2)ccc1OCCn1ccnc1C 585281745 QOCMTTTVWMAYPB-SVBPBHIXSA-N 481.593 2.964 0 40 JFAB O=C(Cc1cccnc1)N1CCCCC2(CO)CCN(CC2)C(=O)c2ccccc2OCC1 643575635 VJLPFZUWKHGMQK-UHFFFAOYSA-N 451.567 2.930 0 40 JFAB CCOC(=O)Cn1nnnc1CN(Cc1cccs1)Cc1cc2cc(OCC)ccc2[nH]c1=O 928117 HRADQDVJKRJUML-UHFFFAOYSA-N 482.566 2.740 0 40 JFAB CCOc1ccccc1[C@H]1CC(c2cccc(NS(C)(=O)=O)c2)=NN1S(=O)(=O)CC 1018790 NCABPAANBOHTBM-LJQANCHMSA-N 451.570 2.958 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OC)c(=O)n2[C@@H]1c1ccc(F)cc1 2279518 JESAYOKMORBJSW-CNSVBDKNSA-N 482.533 2.955 0 40 JFAB COC(=O)c1cc(NC(=O)COC(=O)c2ccc(OC(F)(F)F)cc2)cc(C(=O)OC)c1 3281054 DXELXIXBEOWABH-UHFFFAOYSA-N 455.341 2.954 0 40 JFAB COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)[C@H]1CC(=O)N(c2cccc(C)c2C)C1 3435057 MJGSJPJKBRAKKC-ZDUSSCGKSA-N 460.508 2.617 0 40 JFAB CCN(CC)CCCNC(=S)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@@H]1CCCO1 6193152 WWSWQTVSHZCEMH-IBGZPJMESA-N 474.627 2.844 0 40 JFAB CN(c1ccc(Oc2ccc(S(=O)(=O)N3CCOCC3)cn2)cc1)S(=O)(=O)c1ccccc1 6241844 WBLGUUBHBNMWDI-UHFFFAOYSA-N 489.575 2.720 0 40 JFAB O=C(/C=C/c1ccc2ccccc2n1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 6244402 AVWMQARENYJGPU-JXMROGBWSA-N 465.531 2.552 0 40 JFAB CSc1cccc(NC(=O)Cn2c(=O)n(CC(=O)N3CCCCC3)c(=O)c3sccc32)c1 9130608 VYCAWWPCFOJFHJ-UHFFFAOYSA-N 472.592 2.598 0 40 JFAB CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)c1ccc(CSc2nc3ccccc3[nH]2)cc1 9349862 JAEZHYFNBAKTDD-SFHVURJKSA-N 486.619 2.621 0 40 JFAB CCS(=O)(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)C[C@@H]1c1cccc(OC)c1OC 9382146 REDRUPZGFKGZRL-GOSISDBHSA-N 467.569 2.576 0 40 JFAB COc1ccc(Br)cc1-c1nc(C(N)=O)c2[nH]c(=O)n(-c3cccc(C)c3)c2n1 9407964 QKSLQOBJZYMSKS-UHFFFAOYSA-N 454.284 2.954 0 40 JFAB C[C@@H]1CN(S(=O)(=O)c2cc(C(=O)OCC(=O)NC3CCCCC3)ccc2Cl)C[C@@H](C)O1 9437570 ZHZDFXBMLHQWJY-HUUCEWRRSA-N 472.991 2.744 0 40 JFAB COc1ccc(C(=O)N(C)Cc2ccccc2N2CCCCC2)cc1S(=O)(=O)N1CCOCC1 9469503 RGBZRQCYPJYTNL-UHFFFAOYSA-N 487.622 2.979 0 40 JFAB Cc1nc(SCC(=O)NC23CC4CC(CC(C4)C2)C3)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1 9493639 VJQOUPBMIOSXGE-UHFFFAOYSA-N 471.627 2.632 0 40 JFAB O=C(CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O)Nc1ccccc1C(=O)NCc1ccco1 9577203 MWHNZFBNRQAVDT-AREMUKBSSA-N 472.501 2.932 0 40 JFAB CC(C)Cn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1 9582937 LIYFUYXIQCPGRS-UHFFFAOYSA-N 459.597 2.903 0 40 JFAB CC[C@@H](C)NC(=O)Cn1c(=O)n(CCCC(=O)NCc2ccccc2Cl)c(=O)c2ccccc21 9617164 OLORVMLGUNYKGO-QGZVFWFLSA-N 484.984 2.828 0 40 JFAB CSCC[C@H](C(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)N1C(=O)c2ccccc2C1=O 9662606 NCFDPFQGTZOART-HXUWFJFHSA-N 487.603 2.828 0 40 JFAB COc1ccc(Cl)cc1N([C@@H](C)C(=O)N1CCN(c2ccccc2F)CC1)S(C)(=O)=O 9669014 GNORETQOWIMFTJ-HNNXBMFYSA-N 469.966 2.991 0 40 JFAB Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCN(C(=O)[C@H]3CCS(=O)(=O)C3)CC2)cc1 9883211 OSLNZWSOWMQXHK-NRFANRHFSA-N 492.601 2.567 0 40 JFAB Cc1ccc(-n2c(SCC(=O)c3c(N)n(C4CC4)c(=O)[nH]c3=O)nnc2-c2cccnc2)c(C)c1 9945410 NJRIJYOWAKWOEZ-UHFFFAOYSA-N 489.561 2.688 0 40 JFAB Cn1c(Cc2cccs2)nnc1SCC(=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 9952258 YPUODNIVTQHFBE-INIZCTEOSA-N 462.622 2.780 0 40 JFAB Cc1ccc(-c2csc3ncnc(N4CCN(C(=O)[C@@H]5CCS(=O)(=O)C5)CC4)c23)cc1 10109297 RDDZSFDDBYTFKH-QGZVFWFLSA-N 456.593 2.750 0 40 JFAB CCCCn1c(N)c(N(CC)CC(=O)N2c3ccccc3OC[C@H]2c2ccccc2)c(=O)[nH]c1=O 10276731 RNQYFZXISHGXQP-FQEVSTJZSA-N 477.565 2.912 0 40 JFAB CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N(C)Cc3ccccc3N3CCCCC3)cc2)CC1 10899479 XZOQAMBHRQJXLS-UHFFFAOYSA-N 498.649 2.802 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 12642436 FATDOLQVNABKAT-UHFFFAOYSA-N 484.555 2.875 0 40 JFAB C[C@H](OC(=O)CCc1nc2ccccc2s1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 12776486 LEDDTMWNECDPLF-KRWDZBQOSA-N 487.603 2.694 0 40 JFAB CC(C)CN(C(=O)[C@H]1Cc2cc(Cl)ccc2O1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12923105 MGYRCLRBSRWLFA-LJQANCHMSA-N 468.941 2.813 0 40 JFAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)CNC(=O)c2ccccc2OC(F)F)c1C 13061952 RRHXXDZDJGBSLO-ZDUSSCGKSA-N 466.437 2.954 0 40 JFAB CNS(=O)(=O)c1cc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)ccc1C 13074913 RYFMFLOYGZASLK-UHFFFAOYSA-N 487.603 2.733 0 40 JFAB CSCC[C@H](NC(=O)c1cccc(C)c1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 13114894 UEBGUUKHAWGFBZ-NRFANRHFSA-N 493.626 2.519 0 40 JFAB CCn1c(=O)c(C(=O)CSc2ncnc3sccc23)c(N)n(Cc2ccccc2)c1=O 13117784 YLTKSWJEWHRMGI-UHFFFAOYSA-N 453.549 2.640 0 40 JFAB O=C(CSc1nnc(-c2ccc3c(c2)OCO3)o1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 13414131 UJXZVUXLZVYLQX-INIZCTEOSA-N 466.475 2.851 0 40 JFAB CC(C)[C@H](C(=O)NCc1ccccc1)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccccc1 13502744 QBDVJUBSAIZEDE-XMMPIXPASA-N 483.590 2.928 0 40 JFAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COc1ccc(Br)cc1F 14066885 LGSLEWSYLOFUPF-UHFFFAOYSA-N 461.309 2.865 0 40 JFAB C[C@@H](NC(=O)[C@@H](CCS(C)(=O)=O)N1C(=O)c2ccccc2C1=O)c1ccc(Br)cc1 15611536 LTGDKPGFBKWIEK-FZKQIMNGSA-N 493.379 2.726 0 40 JFAB CCCS(=O)(=O)N1CCCc2ccc(NS(=O)(=O)c3ccc(NC(C)=O)cc3)cc21 15781349 UPDWJYRMHLTOOU-UHFFFAOYSA-N 451.570 2.938 0 40 JFAB CCS(=O)(=O)N(C)c1cc(OC)c(OC)cc1C(=O)Nc1cc(OC)c(OC)cc1C(=O)OC 22253037 LPPHSPQNUWFAFH-UHFFFAOYSA-N 496.538 2.546 0 40 JFAB CC(C)(C)NC(=O)CN1CCCN(CC(=O)Nc2ccccc2C(=O)Nc2ccc(F)cc2)CC1 22798974 YFGQQSZFZRVYBS-UHFFFAOYSA-N 483.588 2.939 0 40 JFAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCN(C)CC2)c2cccc(C)c2C)cc1 22829669 XCHVNNSGWJERAS-UHFFFAOYSA-N 472.655 2.561 0 40 JFAB COc1cccc(NC(=O)CSc2nc(=O)n(CCCN3CCOCC3)c3c2CCCC3)c1 22909215 XPOITULALAQABR-UHFFFAOYSA-N 472.611 2.584 0 40 JFAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)CN1CCN(Cc2cc(=O)n3ccsc3n2)CC1 22914014 PIEPFAVKAPFYDA-INIZCTEOSA-N 482.635 2.703 0 40 JFAB O=C(c1ccccc1)N1CCN(C(=O)c2ccc(S(=O)(=O)NCCc3cccs3)cc2)CC1 23114114 PLHQWLVGJQSBNB-UHFFFAOYSA-N 483.615 2.867 0 40 JFAB O=C(CCc1nnc2n(Cc3ccccc3Cl)c(=O)c3ccccc3n12)NC[C@@H]1CCCO1 23643421 XXXFKDXQESQXBK-KRWDZBQOSA-N 465.941 2.974 0 40 JFAB Cn1ccnc1SCC(=O)Nc1ccc(C(=O)NCC2(N3CCOCC3)CCCCC2)cc1 23806057 SHQQNLUEUIYFFI-UHFFFAOYSA-N 471.627 2.916 0 40 JFAB Cc1ccc([C@@]2(C)NC(=O)N(CN3CCC(C(=O)Nc4ccc5c(c4)OCO5)CC3)C2=O)cc1 23844977 SABYRSUZZHQJDF-RUZDIDTESA-N 464.522 2.799 0 40 JFAB COc1ccc(-c2noc(CN3C(=O)N[C@@](C)(c4ccc(OC)c(OC)c4)C3=O)n2)cc1OC 23957104 CFKJCKITBKFUSP-QHCPKHFHSA-N 468.466 2.738 0 40 JFAB COc1cc(/C=C/C(=O)N2CCN(Cc3ccc4c(c3)OCCO4)CC2)cc(OC)c1OC 26946392 SJNPIIUHDXGOSO-FNORWQNLSA-N 454.523 2.841 0 40 JFAB CN1CCN(C[C@@H](CN2C(=O)c3ccccc3C2=O)OC(=O)/C=C/c2ccc(Cl)cc2)CC1 28293215 XXVFFGVZIQINDP-ZBWUASRJSA-N 467.953 2.809 0 40 JFAB CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)N(C)Cc1cnn(-c2ccccc2)c1 30550680 GGKXEWHPZHHLHW-DEOSSOPVSA-N 498.605 2.995 0 40 JFAB COc1cc2c(cc1OC)-c1c(c(C(=O)N[C@H]3CCS(=O)(=O)C3)nn1-c1ccc(F)cc1)C2 32102034 FUWMUQFGPJVRKJ-HNNXBMFYSA-N 471.510 2.517 0 40 JFAB Cc1cc(NC(=O)C2=NN(c3ccc(C)c(Cl)c3)C(=O)CC2)n([C@H]2CCS(=O)(=O)C2)n1 32752846 CFYJRHQUVIDENA-HNNXBMFYSA-N 463.947 2.634 0 40 JFAB Cc1ccc(Sc2ccc(NC(=O)CN3C(=O)N[C@H](CC(=O)N4CCOCC4)C3=O)cc2)cc1C 32810268 CKTQAFDWBYKACF-OAQYLSRUSA-N 496.589 2.562 0 40 JFAB CCOc1ccccc1-c1noc(COC(=O)C2CCN(S(=O)(=O)c3cccnc3)CC2)n1 32814977 DZTSNDUPKXSWMB-UHFFFAOYSA-N 472.523 2.674 0 40 JFAB CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H]4CCCN4[C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1 35843151 VHIYIIXDRDRSKP-MTXNFPGFSA-N 465.893 2.697 0 40 JFAB COC(=O)C1=C(CN2CCN(c3cccc(OC)c3)CC2)NC(=O)N[C@@H]1c1ccc(C)cc1 51318379 VQSOAYYQZBFNGB-HSZRJFAPSA-N 450.539 2.607 0 40 JFAB COc1cc2c(cc1OC)CC(=O)N(CC(=O)N1CCc3cc(OC)c(OC)cc3C1)C=C2 95549592 OJJFEJHSKQIGLW-UHFFFAOYSA-N 452.507 2.661 0 40 JFAB biogenic COc1ccc(-c2noc(CN3N=N[C@@H]4C(=O)N(c5ccc6c(c5)CCC6)C(=O)[C@@H]43)n2)cc1OC 101262525 DCRZDHYDOCHPFL-LEWJYISDSA-N 474.477 2.736 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 222901920 AZOBALBMKXFUEV-QGZVFWFLSA-N 466.003 2.968 0 40 JFAB Cc1ccccc1OC[C@H](C)NC(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O 223993838 SCGQKJQBQKCCIL-SFHVURJKSA-N 462.568 2.896 0 40 JFAB CNc1cc(C)nc([C@@]2(C)CCCN(C(=O)c3cccc(N4CCCCS4(=O)=O)c3)C2)n1 257305665 SQYGSNBTUOXBMY-QHCPKHFHSA-N 457.600 2.951 0 40 JFAB CC(=O)Nc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)c2)cc1 408666587 RCTRJYVKICMUQF-ZMMDUFCOSA-N 473.485 2.752 0 40 JFAB CCCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(C(=O)OC)cc3)CC2=O)cc1 408672416 WLVJBFSCZYBPQN-IBGZPJMESA-N 496.516 2.965 0 40 JFAB COCCN1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)OC)c(OC)c2)C1=O 409138623 FPERNPFAYLQJEQ-MDWZMJQESA-N 460.302 2.692 0 40 JFAB COC(=O)c1ccccc1NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 3286423 YQYGVTHDALLNHJ-QFIPXVFZSA-N 486.480 2.862 0 40 JFAB Cc1cccc(C)c1-n1c(S[C@@H](C)C(N)=O)nnc1-c1cccc(S(=O)(=O)N(C)C)c1 3426199 RSNLZWPLAZNGNP-HNNXBMFYSA-N 459.597 2.767 0 40 JFAB NS(=O)(=O)c1cccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccs2)c1 8723513 SMXGNUXBHBLOAM-IBGZPJMESA-N 468.560 2.857 0 40 JFAB C[C@H](CCc1ccco1)NC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 8750194 CVMKPRSZMCGDAW-QGZVFWFLSA-N 482.002 2.684 0 40 JFAB O=C(CSc1nnc(NC(=O)[C@H]2CC(=O)N(c3ccc(F)cc3)C2)s1)NC1CCCC1 8908725 LCGRYLVUPKAXLY-LBPRGKRZSA-N 463.560 2.820 0 40 JFAB O=c1[nH]c(CSC2=N[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(Cl)c2)nc2ccccc12 8993406 ZSSLNOULEDUTND-SJORKVTESA-N 460.968 2.852 0 40 JFAB O=C(CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)Nc1ccccc1C(=O)NCc1ccco1 9217992 DVDPIXSLMAOBCE-VWLOTQADSA-N 458.474 2.542 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1 9288670 ZZEFRHPJZHDMRK-BEFAXECRSA-N 477.970 2.789 0 40 JFAB CC(=O)N1CCCN(C(=O)c2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc2Cl)CC1 9515123 PIRBQHXAEVCRJU-UHFFFAOYSA-N 475.998 2.781 0 40 JFAB CCN(CC)c1ccc(NC(=O)c2ccc(=O)[nH]n2)cc1S(=O)(=O)Nc1ccccc1OC 9631580 RQSXXOKIPAPPBU-UHFFFAOYSA-N 471.539 2.678 0 40 JFAB O=C(NCC[C@@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1)C(=O)NC1CCCCCC1 9744318 FQBIOJUNVLULEG-IBGZPJMESA-N 453.580 2.714 0 40 JFAB CCOC(=O)C1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)CC1 9974444 QWBIVUZXLUUVFF-INIZCTEOSA-N 487.416 2.652 0 40 JFAB O=C(CNC(=O)C(c1ccccc1)c1ccccc1)NCC(=O)OCC(=O)c1ccc(F)cc1 10041632 YRPDFCPMTSRIOS-UHFFFAOYSA-N 462.477 2.616 0 40 JFAB COc1ccc(S(=O)(=O)N(C(=O)c2cccnc2)c2c(C)n(C)n(-c3ccccc3)c2=O)cc1 10128499 MEZNVYQTYAQLDX-UHFFFAOYSA-N 478.530 2.924 0 40 JFAB CCCCn1c(N)c(N(CCC)Cc2cc3c(cc2Br)OCCO3)c(=O)[nH]c1=O 11350152 PIIKYVXNFMGYIU-UHFFFAOYSA-N 467.364 2.869 0 40 JFAB O=C(N[C@H]1CCOc2ccccc21)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 12692482 TYUIOKYYASFTRE-FQEVSTJZSA-N 472.563 2.889 0 40 JFAB CCOC(=O)Cc1csc(S[C@H](C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)n1 12867182 WVRXDMORQKPICT-SECBINFHSA-N 461.487 2.902 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)NC(c2ccccc2)c2ccccc2)c1 12907058 GPAOPERFMWYZRV-UHFFFAOYSA-N 453.564 2.785 0 40 JFAB COc1ccc(C[C@@H](NC(C)=O)C(=O)NC2CCN(C(=O)Nc3ccccc3F)CC2)cc1OC 13085443 BXFYGZHODXSSFN-OAQYLSRUSA-N 486.544 2.703 0 40 JFAB C[C@H](NC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1C(N)=O)c1ccc2ccccc2c1 13117781 ZDFYUZYYDNEVLF-KRWDZBQOSA-N 481.574 2.979 0 40 JFAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 13121118 DLOOBEDUAAJSCW-FQEVSTJZSA-N 460.534 2.989 0 40 JFAB O=C(Cn1c(=O)ccn(Cc2ccccc2)c1=O)N1CCN(Cc2cccc3ccccc23)CC1 13164005 ZXRMAVYUYZHDBU-UHFFFAOYSA-N 468.557 2.556 0 40 JFAB C[C@@H](OC[C@@H](O)CN1CCN(S(=O)(=O)c2cccc(F)c2)CC1)c1ccc(Cl)cc1 14200866 ZDYHUAWDWKAAFB-UZLBHIALSA-N 456.967 2.924 0 40 JFAB C[C@@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N(C)CCOc1ccc(Cl)cc1 14252388 SGWDIKIJGIWORB-SFHVURJKSA-N 466.003 2.572 0 40 JFAB O=C1[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4ccccc43)[C@H]2C(=O)N1c1ccc(F)cc1 16011536 JXNIYCDCPMVART-BOCITWAFSA-N 457.461 2.699 0 40 JFAB C[C@@H](OC(=O)[C@H]1CC(=O)N(c2ccccc2F)C1)C(=O)N1c2ccccc2NC(=O)C1(C)C 17048707 ZTWKHKXUKXFCIN-CABCVRRESA-N 453.470 2.874 0 40 JFAB Cc1ccc(OCCCC(=O)N2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)cc1 19078089 MXIVSALXCWABRV-UHFFFAOYSA-N 460.581 2.692 0 40 JFAB COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)N3CCN4CCC[C@@H]4C3)cc2c1 19563384 SHVMWJFIWXFMQV-AUSIDOKSSA-N 463.586 2.898 0 40 JFAB O=C(CC12CC3CC(CC(C3)C1)C2)N1CCN(CCN2C(=O)[C@H]3[C@H]4CC[C@H](C4)[C@@H]3C2=O)CC1 20160299 VRKFEYJZNXVQPA-JENJCCCWSA-N 453.627 2.768 0 40 JFAB CCc1nc(COC(=O)C2CCN(S(=O)(=O)c3ccccc3C(=O)OC)CC2)cs1 22740118 HTRQKSBLHBLUKR-UHFFFAOYSA-N 452.554 2.636 0 40 JFAB CCCCN1C(=O)C(=O)N(CC(=O)N2N=C(c3ccc(OC)cc3)C[C@H]2c2ccco2)C1=O 23482440 AGNFQUKQSVRVEN-SFHVURJKSA-N 452.467 2.557 0 40 JFAB CCOC(=O)N1CCN(C(=O)COC(=O)c2ccc(-c3ccc4c(c3)OCCO4)s2)CC1 24658265 BBWCGTPRSZCVIV-UHFFFAOYSA-N 460.508 2.644 0 40 JFAB CCOC(=O)C1=C(CSc2nnnn2Cc2ccccc2)NC(=O)N[C@@H]1c1ccccc1 29799929 WWEIJHXJHKMJBX-LJQANCHMSA-N 450.524 2.685 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3-n3cccc3)CC2)cc1 32073079 FBCLDCUQJCGWFM-UHFFFAOYSA-N 452.536 2.582 0 40 JFAB O=C1N[C@](Cc2ccccc2)(c2ccccc2)C(=O)N1C[C@H](O)COCc1ccc2c(c1)OCO2 32750996 PAZRBZBFAXYMCM-WXVAWEFUSA-N 474.513 2.983 0 40 JFAB CC(=O)Nc1cc(C)nn1-c1ccc(NC(=O)CN2C(=O)N[C@]3(CCCC[C@@H]3C)C2=O)cc1 32832431 LIPVRLUJCJXCTH-PSLXWICFSA-N 452.515 2.578 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4ccccc4OC)CC3)CC2)cc1C 33528253 QPUWIBWXFFRVKZ-UHFFFAOYSA-N 487.622 2.762 0 40 JFAB COc1ccccc1-c1nn(Cc2ccccc2)cc1C(=O)N1CCN(CC(=O)N2CCCC2)CC1 35349078 OKBKSNYKSIOULF-UHFFFAOYSA-N 487.604 2.987 0 40 JFAB CC(C)NC(=O)CSc1nnc(N2CCN(C(=O)c3ccc(F)cc3Cl)CC2)s1 36705346 MQOXPLQSWUDIJZ-UHFFFAOYSA-N 457.984 2.910 0 40 JFAB CCc1cccc2c(/C=C3/C(=O)N(C)C(=S)N3CC(=O)OC)cn(CC(=O)NC3CCCC3)c12 39556441 ORCPXYZZEVQPIJ-NDENLUEZSA-N 482.606 2.835 0 40 JFAB CN(C)S(=O)(=O)N(CC(=O)NCc1ccc(CN2CCCCC2)cc1)c1ccc(F)cc1 44874842 HCLICKHEPBCJJH-UHFFFAOYSA-N 462.591 2.741 0 40 JFAB CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NCCO[C@@H]3CCCC[C@H]3C)CC2)o1 57993828 NJYBUGOGVXOFQA-SJLPKXTDSA-N 470.588 2.569 0 40 JFAB COc1ccc(CCN2C(=O)N[C@@H](CCC(=O)N3CCO[C@H](c4ccccc4)C3)C2=O)cc1 96232709 KWQLWPPJKKVXLJ-VXKWHMMOSA-N 451.523 2.538 0 40 JFAB CCCC1(CCC)NC(=O)N(CC(=O)NCCN2C(=O)S/C(=C/c3cccs3)C2=O)C1=O 96544321 QXWXVSTVRNOOJA-NTCAYCPXSA-N 478.596 2.791 0 40 JFAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N(C)Cc1nc(-c2ccc(OC)cc2)no1 224188653 SLAUPEZEIFTNMJ-FQEVSTJZSA-N 488.566 2.957 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 224378783 ZKQLYZBWDCLAKO-HXUWFJFHSA-N 485.528 2.813 0 40 JFAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 225373040 LVXPPBKNHGHROG-JOCHJYFZSA-N 493.601 2.934 0 40 JFAB Cc1ncoc1C(=O)N1CC[C@H](Oc2cccc(Br)c2)[C@@H](CC(=O)N2CCOCC2)C1 257316128 VEGFANSTZPJCAQ-LPHOPBHVSA-N 492.370 2.904 0 40 JFAB CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 261038772 YHLPPURWVDKDLF-UXHICEINSA-N 459.612 2.827 0 40 JFAB Cc1ccc(Cl)cc1NC(=O)COc1ccc(N2C[C@@H](C(=O)NC[C@@H](C)O)CC2=O)cc1 408614813 IJWSNIAQGKVRER-CVEARBPZSA-N 459.930 2.516 0 40 JFAB CCOc1ccccc1NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 408669996 WTFMDEWAZYJLGE-BFUNFQTRSA-N 488.540 2.985 0 40 JFAB COC(=O)COc1ccc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc1I 409243903 YUWLGEUGSCRXNR-MHWRWJLKSA-N 492.269 2.936 0 40 JFAB COc1cc([C@H](CC(=O)NCC(=O)N2CCc3ccccc3C2)c2oc(C)cc(=O)c2O)ccc1O 524732137 YZAOSSIGZOWJCF-FQEVSTJZSA-N 492.528 2.591 0 40 JFAB biogenic CC(C)(C)n1nnnc1CN(Cc1ccc2c(c1)OCO2)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 1375706 FLRBNHRDIAWFNS-UHFFFAOYSA-N 490.520 2.929 0 40 JFAB COc1c2c(cc3c1[C@H](c1c(O)n(C)c(=S)n(-c4ccccc4)c1=O)N(C)CC3)OCO2 2103573 NYSSJIXHAUREOI-GOSISDBHSA-N 453.520 2.926 0 40 JFAB biogenic Cc1cc(C(=O)COC(=O)CNC(=O)c2ccco2)c(C)n1C[C@H]1COc2ccccc2O1 2646251 WOJXCHSKXDXUTM-KRWDZBQOSA-N 452.463 2.694 0 40 JFAB COc1cc(N2C(=O)c3ccccc3C2=O)c(Cl)cc1C(=O)OCC(=O)NC[C@H]1CCCO1 3332329 STIHJOCODHVCNK-CYBMUJFWSA-N 472.881 2.601 0 40 JFAB O=C(CCCn1c(SCC(=O)NC2CCCC2)nc2ccccc2c1=O)NC[C@H]1CCCO1 4079472 LAENYVHMUJYIMJ-GOSISDBHSA-N 472.611 2.623 0 40 JFAB Cc1ccc(C(=O)N[C@H]2CS(=O)(=O)C[C@@H]2NC(=O)c2ccc(C)c(Cl)c2)cc1Cl 8815717 HUTDVQPMRQDVLO-ROUUACIJSA-N 455.363 2.936 0 40 JFAB CC1CCN(S(=O)(=O)c2ccc(N3C[C@H](C(=O)NCCc4ccc(F)cc4)CC3=O)cc2)CC1 9095667 CLUFLXOPQZNFKN-HXUWFJFHSA-N 487.597 2.958 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)c1cc(Cl)ccc1N 9119673 GPGKTPXHZXCATO-UHFFFAOYSA-N 481.958 2.901 0 40 JFAB CC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(CCc3ccc(F)cc3)C2)cc1 9190963 NJRXZZUXDGRXBY-FUHWJXTLSA-N 461.559 2.932 0 40 JFAB COc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1S(=O)(=O)NCCc1ccccn1 9208918 VBEBKEDPRRFLPY-UHFFFAOYSA-N 455.492 2.592 0 40 JFAB O=C(CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(Cl)cc1)Nc1ccccc1F 9382080 JOESBMSIWGJXTP-UHFFFAOYSA-N 486.916 2.758 0 40 JFAB COC(=O)C1CCN(C(=O)COC(=O)/C=C/c2c(C)nn(-c3ccc(F)cc3)c2Cl)CC1 9418267 AVHQRVLWWXPMLW-BQYQJAHWSA-N 463.893 2.941 0 40 JFAB O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 9579801 WQZIUVHBYKGFRT-QGZVFWFLSA-N 495.598 2.650 0 40 JFAB CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccco3)C2=O)cc1 9620510 FDAHFNPPPBYNFW-HSZRJFAPSA-N 488.566 2.639 0 40 JFAB COc1ccc(Br)c(C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c1 9633438 ROLIIIYYWIZDCC-UHFFFAOYSA-N 455.330 2.731 0 40 JFAB CCc1nnc(NC(=O)CSc2ccc3nnc(-c4ccc(OC)c(OC)c4)n3n2)s1 9831647 LERNHBZWDMLWRM-UHFFFAOYSA-N 457.541 2.953 0 40 JFAB CC(=O)N1c2ccc(S(=O)(=O)NCCn3nc(-c4ccc(Cl)cc4)ccc3=O)cc2C[C@@H]1C 9844727 XSGCVMAKVBITND-HNNXBMFYSA-N 486.981 2.840 0 40 JFAB COc1ccc(CCC(=O)N2CCN(c3ncnc4c3nnn4-c3cccc(OC)c3)CC2)cc1 9851200 ADSJDAVMZSMJAM-UHFFFAOYSA-N 473.537 2.509 0 40 JFAB CCOc1ccc(NC(=O)CSc2nnc3ccccn23)cc1S(=O)(=O)N1CCCC1 9952594 SVJQHPHMWUTYMO-UHFFFAOYSA-N 461.569 2.643 0 40 JFAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(C=O)CC2)c2cc(Cl)cc(Cl)c2)cc1 10283317 SAZSPIORMRBLSE-UHFFFAOYSA-N 470.378 2.798 0 40 JFAB NS(=O)(=O)c1ccc(Cl)c(C(=O)O[C@@H]2CCCCN(C(=O)c3ccc(F)cc3)C2=O)c1 11209130 QASQUMLWJIJLMO-QGZVFWFLSA-N 468.890 2.505 0 40 JFAB O=C(Nc1nnc(-c2ccc(Br)s2)o1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 11695444 LYHQRIPSEHLIFB-UHFFFAOYSA-N 499.368 2.834 0 40 JFAB COc1cccc(CN(C)CC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)c1 13038006 CUJMOKOSAWNJHN-UHFFFAOYSA-N 461.584 2.949 0 40 JFAB CCOC(=O)c1c(NC(=O)CN2CCN(c3cccc(C)c3C)CC2)sc(C(=O)NC)c1C 13038308 LGYNPDPSSMYKHA-UHFFFAOYSA-N 472.611 2.970 0 40 JFAB O=C(CN1CCc2sccc2[C@H]1C1CC1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 13121059 WLLSCKKTTHXSDG-HSZRJFAPSA-N 459.637 2.732 0 40 JFAB Cc1sc2nc(CS[C@H](C)C(=O)OCC(=O)N3CC(=O)Nc4ccccc43)[nH]c(=O)c2c1C 13147957 WDMUZRLTCFXKEN-CYBMUJFWSA-N 486.575 2.752 0 40 JFAB C[C@H](Sc1n[nH]c(=O)n1CCc1ccccc1)C(=O)N1CCN(Cc2ccccc2)CC1 14017204 GBSIDYRJFVNPIS-IBGZPJMESA-N 451.596 2.639 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)N[C@@H](C)c3ccc4c(c3)OCO4)CC2=O)cc1 14023333 PDVISTDZJDLTOY-FUHWJXTLSA-N 487.578 2.676 0 40 JFAB CCOC(=O)C1=C(COC(=O)c2cn(-c3ccccc3)nc2-c2cccs2)NC(=O)NC1 16209685 HHGRJFOHVYKNEL-UHFFFAOYSA-N 452.492 2.888 0 40 JFAB COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1C 16283011 WGQMDDQIRIEZNB-UHFFFAOYSA-N 485.528 2.992 0 40 JFAB CCN1CCN([C@@H](c2cc3cc(C)ccc3[nH]c2=O)c2nnnn2Cc2ccc(F)cc2)CC1 19527937 GSVQYOJQURLVLV-QHCPKHFHSA-N 461.545 2.737 0 40 JFAB CCN(CC)CCn1c(S)nc2cc(C(=O)N3CCN(c4ccccc4)CC3)ccc2c1=O 20645547 XUKBQVLKTBBIFG-UHFFFAOYSA-N 465.623 2.989 0 40 JFAB COc1ccc(CN(C)CC(=O)Nc2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)cc1OC 21472260 UZZQYCLXHHSICG-HDICACEKSA-N 491.610 2.572 0 40 JFAB Cc1ccc(-c2csc(NC(=O)c3cccc(S(=O)(=O)N[C@H]4CCS(=O)(=O)C4)c3)n2)cc1 22357334 IYAMANPFUBOPEA-KRWDZBQOSA-N 491.616 2.836 0 40 JFAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(Cc3ccccc3)CC2)N[C@@H]1c1ccc(Cl)cc1 22537029 NLPUQGOTWIWXIT-NHCUHLMSSA-N 454.958 2.864 0 40 JFAB COc1ccc(C)c2sc(N(CCN3CCOCC3)C(=O)c3ccc(S(C)(=O)=O)cc3)nc12 22998713 VOTYBQFPFRSFEG-UHFFFAOYSA-N 489.619 2.996 0 40 JFAB O=C(CNC(=O)c1ccco1)OCC(=O)N(Cc1cccs1)c1ccc2c(c1)OCCO2 23262143 FPCMKRGPFJGTDB-UHFFFAOYSA-N 456.476 2.619 0 40 JFAB O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)NCC1(N2CCOCC2)CCCCC1 23717907 XXKWDYICLBCEPZ-UHFFFAOYSA-N 477.671 2.945 0 40 JFAB O=C(CSc1nnc(COc2ccccc2Cl)o1)NN1C(=O)NC2(CCCCC2)C1=O 23819488 GGJDJKLBJCKYMR-UHFFFAOYSA-N 465.919 2.680 0 40 JFAB O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 23881711 GYFDNMIQNQZOSX-UHFFFAOYSA-N 491.997 2.811 0 40 JFAB COc1ccc([C@H](CNC(=O)[C@@H](CCSC)NC(=O)c2ccccc2)N2CCOCC2)cc1 29993584 CNPKORCIJQVNEL-PKTZIBPZSA-N 471.623 2.736 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)COc3ccc(Cl)c(C)c3)CC2)c(C)c1 32910291 PWBOMWUZQUMQBC-UHFFFAOYSA-N 494.997 2.720 0 40 JFAB Cn1c(=O)c2sccc2n2c(CN3CCCN(c4ccc(C(F)(F)F)cn4)CC3)nnc12 32932825 XSMMOXUFYZGOPG-UHFFFAOYSA-N 463.489 2.769 0 40 JFAB COc1cc(NC(=O)c2cccs2)c(C(=O)N2CCN(C[C@@H]3CCCO3)CC2)cc1OC 32987927 OOUSKWPHBBZVEM-INIZCTEOSA-N 459.568 2.954 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)cc1 33146762 AMNZQFMDPGRRAI-SFHVURJKSA-N 479.624 2.757 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(Cl)cc3Cl)CC2)cc1 34873206 MFNWJDCHDBDPPQ-UHFFFAOYSA-N 458.367 2.947 0 40 JFAB CN(CC(=O)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2)Cc1nc2ccccc2c(=O)[nH]1 34888598 PRTNQRTURHNROT-UHFFFAOYSA-N 485.500 2.975 0 40 JFAB Cc1cc(NC(=O)CSc2nnc(N3CCN(C(=O)/C=C/c4ccccc4)CC3)s2)no1 35597083 UHDNTDLLGRSQPJ-BQYQJAHWSA-N 470.580 2.927 0 40 JFAB NC(=O)[C@@H]1CC(C(=O)Nc2ccccc2C(=O)NCCc2ccccc2)=NN1c1ccccc1 40052092 XWGKHYZKFKARHD-QHCPKHFHSA-N 455.518 2.718 0 40 JFAB COc1ccc(NC(=O)C2=NN(c3ccccc3)[C@@H](C(N)=O)C2)cc1OCc1cn2ccccc2n1 40152482 ZFPVXHGRFTXSGZ-OAQYLSRUSA-N 484.516 2.981 0 40 JFAB CCOc1ccc(CNC(=O)c2cnc(N3CCC(NC(=O)OC(C)(C)C)CC3)nc2N)cc1 67336609 YJGSWIIHYPVFJT-UHFFFAOYSA-N 470.574 2.881 0 40 JFAB CCOC(=O)c1ccc(NC(=O)C2=C(C)Nc3c(C(N)=O)cnn3[C@H]2c2ccc(O)c(OC)c2)cc1 72332739 OWCLWAIMAPOQQP-NRFANRHFSA-N 491.504 2.801 0 40 JFAB O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1nc2ccc(OC(F)(F)F)cc2s1 72406325 CQUIIEQLUSCNLS-UHFFFAOYSA-N 457.411 2.978 0 40 JFAB Cc1cccc(OCC(=O)N2CCN(C(=O)c3nnn4c3CO[C@H](c3ccc(Cl)cc3)C4)CC2)c1 97943540 UNYZNHAOJVFNTK-QFIPXVFZSA-N 495.967 2.875 0 40 JFAB COc1cc(OC)cc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5cccc(Cl)c5)no4)[C@H]3C2=O)c1 101311504 XYHMICSVWVQABM-ZWKOTPCHSA-N 468.857 2.901 0 40 JFAB O=C(N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2CCc1ccccc1)c1cccc(Cl)c1 101515754 YSDVDIMDJRCZSK-NRFANRHFSA-N 492.841 2.572 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 222995052 FZSLRNLGYGSDBV-FQEVSTJZSA-N 467.538 2.593 0 40 JFAB C[C@H](C(=O)NCCOc1ccc2ccccc2c1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 223608624 HDFUYKYWGMQVHX-QGZVFWFLSA-N 470.547 2.961 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 223789139 IUUJONKKVGMLGN-SFHVURJKSA-N 463.575 2.762 0 40 JFAB CSc1ccc(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 224379095 JLRVKKLUELVRSW-UHFFFAOYSA-N 470.638 2.940 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 224695575 ZKYHQEWNCRMKAE-FQEVSTJZSA-N 459.612 2.867 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 224987608 UHNBEAUEFHGVNX-IBGZPJMESA-N 475.611 2.713 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 225018829 HDANKQVHENDKDE-IBGZPJMESA-N 489.638 2.967 0 40 JFAB COc1ccc(N(CCCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)S(C)(=O)=O)cc1 225221775 UXESQRQRFGXXNC-UHFFFAOYSA-N 495.623 2.665 0 40 JFAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225236442 SKWQWQHGNJWHBM-OVQGTLEDSA-N 457.546 2.799 0 40 JFAB COc1ccc(S(=O)(=O)N(CC(=O)NC[C@@H]2COc3ccccc3O2)c2ccccc2OC)cc1 225247933 LAKDDFDLTSTNBQ-LJQANCHMSA-N 498.557 2.855 0 40 JFAB Cc1ccc(CN(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)[C@H](C)C(=O)NC(C)C)cc1 260740953 NDFTYPHAVMRXIK-LJQANCHMSA-N 492.617 2.689 0 40 JFAB COC(=O)CN1C(=O)N/C(=C/c2ccccc2OCc2ccc(I)cc2)C1=O 408548928 NNUCVISZELHGKB-MHWRWJLKSA-N 492.269 2.936 0 40 JFAB COC(=O)c1cc(NS(=O)(=O)c2ccc(C)c(C(=O)NCC(C)C)c2)cc(C(=O)OC)c1 408581810 ALNATEJAFPKQFR-UHFFFAOYSA-N 462.524 2.755 0 40 JFAB NC(=O)C[C@]1(COc2ccc(Cl)cc2)CN(C(=O)COc2ccc(Cl)cc2)CCO1 585283410 FBXCSOZCTJWJCW-OAQYLSRUSA-N 453.322 2.924 0 40 JFAB COc1ccc(CNC(=O)C[C@@H]2C[C@H]3O[C@H](CNCc4ccccc4C(F)(F)F)[C@@H](O)[C@H]3O2)cc1 604380995 AMKWPLKXCJXDRV-ZQDRWKGSSA-N 494.510 2.796 0 40 JFAB biogenic,in-vitro Cc1cc2n(n1)C1(CCN(S(=O)(=O)c3ccccc3)CC1)CC(=O)N2Cc1ccncc1 1772596456 ITEKCNJNSSYHJO-UHFFFAOYSA-N 451.552 2.703 0 40 JFAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)o2)cc1 902721 FUKNZZNLHLMNBQ-UHFFFAOYSA-N 474.564 2.797 0 40 JFAB CCOc1ccc(Nc2nc(Cc3nnc(SCC(=O)N4CCOCC4)n3C)cs2)cc1 919706 XISZYZOFMKRMPL-UHFFFAOYSA-N 474.612 2.956 0 40 JFAB CCOC(=O)c1c(NC(=O)COC(=O)c2cccnc2SC)sc(C(=O)N(C)C)c1C 2615883 ZIGZTHXUMCMVIF-UHFFFAOYSA-N 465.553 2.847 0 40 JFAB O=C(CSc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12)Nc1ccc2[nH]c(=O)[nH]c2c1 3296035 KDRNAZQQBHUDGF-UHFFFAOYSA-N 483.513 2.934 0 40 JFAB CC[C@H](C)c1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccccc3OC)CC2)cc1 3330204 DHRUAMQXGMIMHT-KRWDZBQOSA-N 452.598 2.904 0 40 JFAB CCOC(=O)C1=C(COC(=O)[C@H]2CC(=O)N(C3CCCC3)C2)NC(=O)N[C@@H]1c1ccc(Cl)cc1 9218991 WCAWSVZHTAOFMJ-YCRPNKLZSA-N 489.956 2.845 0 40 JFAB COc1ccc(OC)c(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)c1 9383879 OFJZQNJPAUYPPS-UHFFFAOYSA-N 458.496 2.791 0 40 JFAB Cc1cccc(OCC(=O)N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)c1 9494078 WOLDBGCOTFHKMW-UHFFFAOYSA-N 453.358 2.669 0 40 JFAB COc1ccccc1Nc1nnc(SCC(=O)NN2C(=O)NC3(CCCCC3)C2=O)s1 9507810 KBYOAJFAFKPGHD-UHFFFAOYSA-N 462.557 2.668 0 40 JFAB C[C@H]1CC(=O)c2c(OCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc(F)c21 9549278 UEQHSTFURZQAQN-AWEZNQCLSA-N 462.499 2.554 0 40 JFAB COc1ccc(CC(=O)Nc2ccc(Br)cc2F)cc1S(=O)(=O)N1CCOCC1 9632507 HQEMQVYYGQONBJ-UHFFFAOYSA-N 487.347 2.799 0 40 JFAB COc1ccccc1N(CC(=O)N1CCN(C(=O)c2ccco2)CC1)S(=O)(=O)c1cccs1 9633675 MPDMLOFWRHEJME-UHFFFAOYSA-N 489.575 2.530 0 40 JFAB CCOc1ccc(S(=O)(=O)NCCn2nc(-c3ccc(OC)cc3)ccc2=O)c(OCC)c1 9661034 BPVCREJCBGYATF-UHFFFAOYSA-N 473.551 2.695 0 40 JFAB Cc1nn(-c2ccccc2)c(Cl)c1C(=O)OCC(=O)N(CC(C)C)[C@H]1CCS(=O)(=O)C1 9665768 SHVVWSSAVYAWMR-KRWDZBQOSA-N 467.975 2.663 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)Cc3ccc(N4CCCC4=O)cc3)CC2)cc1 9666864 KKUOYHXIOKYUPS-UHFFFAOYSA-N 455.580 2.588 0 40 JFAB COc1ccc(-n2c(-c3ccccc3)cn3c4c(=O)n([C@H](C)C(C)=O)c(=O)n(C)c4nc23)c(OC)c1 9713339 MHHYRCNDIYXJND-OAHLLOKOSA-N 487.516 2.973 0 40 JFAB O=C(c1ccc(Cl)cc1N1CCCC1=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 9950355 VGHBLCGMGAOKBB-UHFFFAOYSA-N 461.971 2.755 0 40 JFAB O=C(CCNC(=O)Nc1ccccc1)Nc1ccc(N2CCOCC2)cc1N1CCOCC1 9984727 GPQJIYDWUXUUCJ-UHFFFAOYSA-N 453.543 2.510 0 40 JFAB Cc1cc(C)n(-c2ccc(C(=O)N3CCC(C(=O)Nc4ccc(S(N)(=O)=O)cc4)CC3)cc2)n1 9985312 IXZADDYBUOJDQV-UHFFFAOYSA-N 481.578 2.627 0 40 JFAB CCOc1ccc(C(=O)NCC(=O)Nc2cccc(S(=O)(=O)NCc3ccco3)c2)cc1 11358105 ALOWIGSXMDVXLJ-UHFFFAOYSA-N 457.508 2.525 0 40 JFAB CN(CCOc1ccc(Cl)cc1)CC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1N(C)C 12526978 CIWCOQHHRVNTEC-UHFFFAOYSA-N 469.007 2.606 0 40 JFAB O=C(c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 12567380 VYJKPXAZPLGUOP-NRFANRHFSA-N 468.554 2.623 0 40 JFAB CCOc1ncccc1C(=O)N1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1 12580813 QHAOKBFTURFLRD-UHFFFAOYSA-N 453.568 2.615 0 40 JFAB COc1cc(Cl)c(C)cc1NC(=O)[C@@H](C)N1CCN(S(=O)(=O)c2c(C)noc2C)CC1 12765929 SDASLLIDIFAXKX-CQSZACIVSA-N 470.979 2.595 0 40 JFAB C[C@H](c1nc2ccccc2s1)N(C)C(=O)CN1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 12770425 CVYSKKFJTCNCEL-UTKZUKDTSA-N 480.590 2.800 0 40 JFAB CC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)O[C@H](C(=O)N2CCCCC2)c2ccccc2)cc1 12867658 MMMXFAPXSCIYBS-QHCPKHFHSA-N 472.563 2.807 0 40 JFAB COC(=O)c1ccc(CS[C@@H](C)C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 13019132 HLWPVZUHONRAKT-KRWDZBQOSA-N 462.593 2.628 0 40 JFAB O=C(NCCCN1CCOCC1)c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1 13495529 MXFHQULHQZBTRN-RUZDIDTESA-N 453.608 2.955 0 40 JFAB COCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)Cn1nnc2ccccc21 13508774 XENDOFVZUJHFQQ-AREMUKBSSA-N 487.560 2.973 0 40 JFAB COc1c(Br)cc(Br)cc1C(=O)NC(=S)NC1=NCCS1 14269530 WTRLSDOVPFUWFD-UHFFFAOYSA-N 453.181 2.927 0 40 JFAB Cc1ccc(N(Cc2nnc(SCC(=O)N[C@@H]3CCCC[C@@H]3C)n2C)S(C)(=O)=O)cc1 15019675 STWVBENJYNLBDP-FUHWJXTLSA-N 465.645 2.877 0 40 JFAB CCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(S(=O)(=O)CC)CCC3)cc1 15781523 AFVQWGDTFKVWND-UHFFFAOYSA-N 451.570 2.938 0 40 JFAB CCc1ccc(OC)c(S(=O)(=O)N2CCCN(S(=O)(=O)c3cc(CC)ccc3OC)CC2)c1 16780553 LAQXNVLZZLPMOV-UHFFFAOYSA-N 496.651 2.914 0 40 JFAB Cc1nc2nc(N)nn2c(C)c1CCC(=O)O[C@@H](C)C(=O)Nc1cccc(C(F)(F)F)c1 17890470 IAIJABRPQDYDRC-LBPRGKRZSA-N 450.421 2.845 0 40 JFAB C[C@H](O)[C@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC(=O)NCCC1=CCCCC1 20822283 KISAMXYYNQOBGS-DJJJIMSYSA-N 493.409 2.571 0 40 JFAB O=C(Nc1ccc(N2CCCC2)nc1)c1ccccc1NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1 21143558 UTUKOAKOBHXUBB-UHFFFAOYSA-N 478.534 2.905 0 40 JFAB Cn1c(=O)c2ccccc2n2c(COC(=O)[C@@H]3CCCN3C(=O)C34CC5CC(CC(C5)C3)C4)nnc12 22087442 GFFXHLGAXQQMFS-ARRIVPFNSA-N 489.576 2.832 0 40 JFAB O=C(CCCNS(=O)(=O)c1ccc2c(c1)OCCO2)OCc1nc(-c2ccc(Cl)cc2)no1 22116113 QLMZIZSRYZWENH-UHFFFAOYSA-N 493.925 2.963 0 40 JFAB CCOC(=O)[C@@H]1CCCN(C(=O)CSc2nnc(COc3ccccc3Cl)n2C)C1 25894251 LQSJTIPWPSOHPE-CQSZACIVSA-N 452.964 2.941 0 40 JFAB CN(C)[C@H](CNC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccsc1 26392759 GGBUNFWPFOWYBF-GOSISDBHSA-N 457.021 2.720 0 40 JFAB O=C(NCc1nnc2n1CCC2)c1cccc(NS(=O)(=O)c2ccc(Br)cc2)c1 30030851 FPNVYHOIODWCGE-UHFFFAOYSA-N 476.356 2.718 0 40 JFAB COc1cc(Br)c(S(=O)(=O)N2CCCc3c(C(N)=O)cccc32)cc1OC 32915896 SHVNZADAHOOPFF-UHFFFAOYSA-N 455.330 2.707 0 40 JFAB COC(=O)c1ccc(CS(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1 38756481 ZAVOGBLLXXMDNJ-UHFFFAOYSA-N 461.521 2.611 0 40 JFAB O=C1COc2ccc(C(=O)C3CCN(C(=O)c4ccc5c(c4)NC(=O)CS5)CC3)cc2N1 58222907 TYZBCAAOHNOFPB-UHFFFAOYSA-N 451.504 2.797 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccncc3)c(=O)n2[C@@H]1c1ccc(SC)cc1 59418518 VRBVQPZUEYQQPS-MTGKDYNDSA-N 451.573 2.915 0 40 JFAB COc1cc(NC(=O)CN2C(=O)[C@@H]3CCCCN3C(=O)c3ccccc32)cc(OC)c1OC 79491857 FTIIRTREEGQSOZ-SFHVURJKSA-N 453.495 2.692 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 222675577 WJBKEUWAYGAFAX-CYBMUJFWSA-N 498.388 2.691 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O 223520358 PJYHUMIAOAQOAZ-MRXNPFEDSA-N 482.002 2.668 0 40 JFAB COc1ccc(OC)c(N(CC(=O)NCCOc2ccc(C)c(Cl)c2)S(C)(=O)=O)c1 224130351 RVGSFAKPEIUXKT-UHFFFAOYSA-N 456.948 2.627 0 40 JFAB CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)NCCOc2cccc(OC)c2)S1(=O)=O 224583100 IWSWPDPYCRGEGP-UHFFFAOYSA-N 476.551 2.808 0 40 JFAB COc1ccccc1OC[C@H](C)NS(=O)(=O)c1nnc(NC(=O)c2ccc(C)cc2)s1 224637089 AUGDEHQCJJKUMO-AWEZNQCLSA-N 462.553 2.853 0 40 JFAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 224986430 BOFWJQQSLCRUFM-RBUKOAKNSA-N 475.611 2.793 0 40 JFAB COc1nc(SC)ncc1/C=C1/SCCN1C(=O)c1ccc2c(c1)CCN2S(C)(=O)=O 225238571 NLFLINPHSHXPBV-GZTJUZNOSA-N 478.621 2.717 0 40 JFAB Cc1ccc(CN(CC(=O)NCCSc2ncn[nH]2)S(=O)(=O)c2ccc(Cl)cc2)cc1 226017792 BGPWLTCWHYOLGT-UHFFFAOYSA-N 480.015 2.866 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)C2)cc1 226077216 WANMGFHIKOFLLK-GOSISDBHSA-N 479.624 2.593 0 40 JFAB CNC(=O)[C@@H]1CN(Cc2ccccc2)CCN1C(=O)c1cccnc1Nc1ccc(OC)cc1 257235775 GZJSVKBKXOQGGC-QHCPKHFHSA-N 459.550 2.906 0 40 JFAB CC(=O)N[C@@]12CNCC[C@@H]1[C@@H](c1ccccc1)N(C(=O)c1cccc(Nc3ncccn3)c1)C2 257328686 XGSBQLCKCGHBIZ-JQYIIUTOSA-N 456.550 2.902 0 40 JFAB Cc1ccc2c(c1)OC(C)(C)[C@H]1C[C@@H]3CN(C(=O)[C@@H]4CCCN4C(=O)[C@@H](C)N)CC[C@@H]3O[C@H]21 257336179 YNMCQSYLFJXZBW-WUPHJKPLSA-N 455.599 2.799 0 40 JFAB CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3cccc(OC)c3)C2)cc1 408672333 VUSALVUONIWCRW-QGZVFWFLSA-N 454.479 2.797 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)Nc1ccc2c(c1)n(C)c(=O)n2C 408702018 JLXPLAABNVGFMI-UHFFFAOYSA-N 456.568 2.858 0 40 JFAB COC(=O)CN1C(=O)[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]2C1(c1ccccc1)c1ccccc1 408734015 CSSPRTKQPWFRRJ-ZEQRLZLVSA-N 484.508 2.760 0 40 JFAB Cc1cc(C)cc(N([C@@H](C)C(=O)Nc2ccccc2C(=O)N2CCOCC2)S(C)(=O)=O)c1 409411866 MLWAJRRJCTZTNW-SFHVURJKSA-N 459.568 2.569 0 40 JFAB NC(=O)Cc1csc(NC(=O)CCCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]23)n1 604405809 VXVHGMMZASYPGW-NRFANRHFSA-N 475.530 2.705 0 40 JFAB biogenic COC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3O)c(=O)n2[C@@H]1c1ccccc1 2697326 RNSUXRWYOUKWHF-DPWKNNTCSA-N 485.359 2.876 0 40 JFAB O=C(CC[C@@H]1N=C2c3ccccc3NC(=S)N2C1=O)NC1CCN(Cc2ccccc2)CC1 2966776 ICRWAULAPUNUJD-NRFANRHFSA-N 461.591 2.915 0 40 JFAB C/C=C/CSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1cccc2ccccc12 6014685 DRLRLEXUWPGTMR-QDLOVBKTSA-N 452.536 2.685 0 40 JFAB C[C@H](OC(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)cc1)C(=O)Nc1ccc(N(C)C)cc1 8621999 QPHSIONTWSRBKS-KURKYZTESA-N 489.594 2.735 0 40 JFAB O=C(NCc1ccc2[nH]c3c(c2c1)CCCC3)c1ccc(S(=O)(=O)N2CCOCC2)cc1 8830335 CYKWVBNSNLWXNB-UHFFFAOYSA-N 453.564 2.998 0 40 JFAB CCOc1ccc(Oc2ccccc2NC(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)cc1 8852377 QKNWURWXFBWYKU-MRXNPFEDSA-N 471.535 2.982 0 40 JFAB O=C(COc1ccccc1F)NCCn1ncc2c(=O)n(Cc3cccc(C(F)(F)F)c3)cnc21 9016452 ZIIAMGBWIHEQEI-UHFFFAOYSA-N 489.429 2.994 0 40 JFAB Cn1c(=O)c2c(nc(NC[C@H]3CCC[C@@H](CN)C3)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O 9192722 XPTRYQLYDHVHAQ-KGLIPLIRSA-N 479.412 2.966 0 40 JFAB O=C(Cn1c(-c2cscn2)nc2ccccc21)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 9338013 XXUNJRQJAGADTQ-UHFFFAOYSA-N 483.575 2.819 0 40 JFAB Cn1ccnc1SCCNC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 9415199 MWRMIHHAMQJGQK-UHFFFAOYSA-N 474.564 2.514 0 40 JFAB CC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)Nc2ccc(N3CCN(C)CC3)cc2C)cc1 9634341 SMHXUODJSYZUTN-UHFFFAOYSA-N 486.638 2.989 0 40 JFAB O=C(CN1N=N[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]21)Nc1cc(F)ccc1F 9674785 LCYOPIJCGPQTQP-HZPDHXFCSA-N 464.226 2.659 0 40 JFAB CCOc1ccc(NC(=O)NC(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)cc1OCC 9721774 FHSIWPYFIYPCRK-VWLOTQADSA-N 480.521 2.916 0 40 JFAB O=C(CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)N[C@@H]1CCCc2ccccc21 9751593 QZSSHSIPDPTYGF-HXUWFJFHSA-N 469.563 2.963 0 40 JFAB O=S(=O)(Nc1nc(CN2CCOCC2)nc2sc3c(c12)CCC3)c1ccc2c(c1)OCCO2 9781778 IJCFJRADPGUMKA-UHFFFAOYSA-N 488.591 2.584 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nnc(NCc4ccco4)s3)CC2)cc1 9789333 UWSJJTUGFDOZIE-UHFFFAOYSA-N 493.636 2.677 0 40 JFAB COc1ccccc1[C@H](CNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C)N1CCCC1 9798780 FFVGOMFLJFFBRH-QHCPKHFHSA-N 487.622 2.591 0 40 JFAB CCCNC(=O)c1ccc2c(=O)n(-c3ccc(OC)cc3)c(SCC(=O)CC(=O)OC)nc2c1 12415259 SLQDYICPLUXQDE-UHFFFAOYSA-N 483.546 2.758 0 40 JFAB O=C(CN1C(=O)S/C(=C\c2ccc(O)c(I)c2)C1=O)N1CCCC1 12469340 JDTLUFUPZNOXGF-JYRVWZFOSA-N 458.277 2.656 0 40 JFAB Cn1ccnc1[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccccc1F 12550973 AUHHVTLBGTXXPW-NRFANRHFSA-N 456.543 2.866 0 40 JFAB Cn1ccnc1[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1)c1ccccc1 12574495 WWBDSUJYGAOJJV-OAQYLSRUSA-N 456.543 2.866 0 40 JFAB CCCCn1cnc2c1c(=O)n(C[C@@H](O)COc1ccc(Br)cc1)c(=O)n2CCC 12627451 CEYVRYHAXRTDNZ-MRXNPFEDSA-N 479.375 2.772 0 40 JFAB Cc1sc2ncnc(N[C@H](C)C(=O)N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)c2c1C 12795773 DKTZVEVMEDKVTE-BEFAXECRSA-N 481.578 2.619 0 40 JFAB O=S(=O)(c1ccccc1C(F)(F)F)N1CCN(C[C@H](O)COc2ccc(F)cc2)CC1 12805670 ORBLZELLBVPYGP-INIZCTEOSA-N 462.465 2.591 0 40 JFAB O=C(CSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2[nH]1)N1CCCc2ccccc21 12815504 ALPPIAYXSGNVIV-UHFFFAOYSA-N 472.592 2.655 0 40 JFAB C[C@H](C(=O)Nc1ccc(N(C)C)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 12825414 CROCRHQYPHNMQR-GOSISDBHSA-N 456.612 2.575 0 40 JFAB O=C(Nc1cc(Cl)ccc1C(=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1)c1cccs1 12932926 ONMCNPTZNZBLPP-OAHLLOKOSA-N 468.000 2.599 0 40 JFAB C[C@]1(c2ccc(F)c(F)c2)NC(=O)N(CC(=O)Nc2ccccc2C(=O)NCc2ccco2)C1=O 14246584 XBFXIAVZSZWNPG-XMMPIXPASA-N 482.443 2.894 0 40 JFAB Cc1cc(NC(=O)[C@@H](CCS(C)(=O)=O)N2C(=O)c3ccccc3C2=O)ccc1Br 14796510 VMCJQJPBZFLNFF-QGZVFWFLSA-N 479.352 2.796 0 40 JFAB COc1ccc([C@@H](CNC(=O)CCc2c(C)nc3nc(SC)nn3c2C)N2CCOCC2)cc1 14899899 GDBUURZGCWVEAS-OAQYLSRUSA-N 484.626 2.594 0 40 JFAB COc1ccc(OC)c(C2=NS(=O)(=O)N(C)C(C(=O)N3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)=C2)c1 15860898 HVOALKYGJTVGBI-WNSKOXEYSA-N 461.584 2.994 0 40 JFAB Cc1cc2cc(CN(CCCN3CCOCC3)C(=S)NC[C@H]3CCCO3)c(=O)[nH]c2cc1C 19824349 GBORAYLNSOIESN-JOCHJYFZSA-N 472.655 2.723 0 40 JFAB COc1ccc(Cn2nnnc2[C@H](c2cc3cc(C)c(C)cc3[nH]c2=O)N2CCN(C)CC2)cc1 20079908 CUBFWXVCHJHZTR-DEOSSOPVSA-N 473.581 2.525 0 40 JFAB COc1ccc(S(=O)(=O)NCCc2ccc(S(=O)(=O)NC3CCCCC3)cc2)cc1OC 22227629 AVKUVNCQLODRQG-UHFFFAOYSA-N 482.624 2.836 0 40 JFAB COc1cc(C(=O)NC[C@@H]2CCCO2)c(N(Cc2ccccc2F)S(C)(=O)=O)cc1OC 22254362 WIKULUDKIIAZHZ-INIZCTEOSA-N 466.531 2.718 0 40 JFAB COc1cc(CN(C)CN2C(=O)C(=O)N(CCc3cccs3)C2=O)ccc1OC(F)F 23842031 WTSNKTRJGYZKOD-UHFFFAOYSA-N 453.467 2.781 0 40 JFAB CCOC(=O)c1cnn(-c2ccc(NS(=O)(=O)c3ccc(S(C)(=O)=O)cc3)cc2)c1C 24578102 YSHBRWTXSDXCGI-UHFFFAOYSA-N 463.537 2.562 0 40 JFAB COc1ccc(C(=O)Nc2ccccc2C(=O)NCCN2CCOCC2)cc1Br 25819832 DCHPOSIGCYHWGL-UHFFFAOYSA-N 462.344 2.772 0 40 JFAB COc1ccc(CN(C)C(=O)CN(c2cc(Cl)ccc2OC)S(C)(=O)=O)cc1OC 30869413 COWZBKKJBSESDB-UHFFFAOYSA-N 456.948 2.790 0 40 JFAB COc1ccc(S(=O)(=O)N[C@@H](C(=O)N2CCC[C@@H](C(=O)Nc3ccccc3)C2)C(C)C)cc1 32845277 YIXHFOYVYGUGDZ-XMSQKQJNSA-N 473.595 2.875 0 40 JFAB CCN(CC)[C@@H](CNC(=O)CN1C(=O)N[C@@](C)(c2ccc(C)cc2)C1=O)c1cccc(OC)c1 36751144 QGJVULGUTQDODL-NVQXNPDNSA-N 466.582 2.970 0 40 JFAB C[C@H]1Oc2ccc(NC(=O)c3ccc(Br)c(S(=O)(=O)N(C)C)c3)cc2NC1=O 39995721 HNFFTDGCWXEGEW-SNVBAGLBSA-N 468.329 2.671 0 40 JFAB Cc1ccc(Cl)cc1N1CCN(Cc2nc3c(c(=O)[nH]c(=O)n3C)n2CCc2ccccc2)CC1 56895988 DMXSESYFIYHLOH-UHFFFAOYSA-N 493.011 2.950 0 40 JFAB CCn1nc(C)c2nc(SCC(=O)NCc3ccc(OC)cc3)n(Cc3ccco3)c(=O)c21 64817496 SDRDFSVHFOCNOA-UHFFFAOYSA-N 467.551 2.980 0 40 JFAB COc1ccc(CCNC(=O)c2ccc3c(=O)n(Cc4cccs4)c(=O)[nH]c3c2)cc1OC 72328360 YNMNCHSBJHECCZ-UHFFFAOYSA-N 465.531 2.789 0 40 JFAB NC(=O)c1ccc(CNC(=O)NCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 89779541 JPTXBSOMFMSDSB-UHFFFAOYSA-N 463.504 2.816 0 40 JFAB O=c1cccc2n1C[C@H]1C[C@H]2CN(c2nc(Nc3ccc(Cl)cc3)nc(N3CCOCC3)n2)C1 100165516 XFOFGEBWWSZCKF-IRXDYDNUSA-N 479.972 2.891 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 222551284 XCJYAWSIBANGBZ-INIZCTEOSA-N 451.976 2.578 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O 222953890 UACUDLZPFSFIKQ-QGZVFWFLSA-N 479.574 2.544 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 223177583 UXZURTFZSKRYRY-FQEVSTJZSA-N 481.018 2.506 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 223652456 RKASSBMOWNOOJN-IBGZPJMESA-N 459.612 2.877 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 224858586 TXRUQMDVAIMBEJ-KRWDZBQOSA-N 479.574 2.544 0 40 JFAB COc1cc(CNS(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)cc(OC)c1OC 225864110 MSFVLDWCOQUYSX-UHFFFAOYSA-N 478.552 2.603 0 40 JFAB C[C@@H]1CCCN(c2cc(N3CCOCC3)nc(NC(=S)NCc3ccc4c(c3)OCO4)n2)C1 226012237 KFPWGKVPCJHSKW-MRXNPFEDSA-N 470.599 2.765 0 40 JFAB O=C1NC[C@@H]2C=CC[C@@H](CCOc3ccccc3C(=O)N3CCN(Cc4cccs4)C[C@@H]13)O2 253398797 HOERITHOMGGDHZ-IPJJNNNSSA-N 467.591 2.687 0 40 JFAB Cc1cc(C)c2cc([C@H](c3nnnn3C[C@H]3CCCO3)N3CCN4CCC[C@H]4C3)c(O)nc2c1 253499256 SALFWCHEXNOMBM-YCRNBWNJSA-N 463.586 2.592 0 40 JFAB COCc1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@@H]5C(=O)N(c6cccc(COC)c6)C(=O)[C@H]45)[C@H]3C2=O)c1 408723739 HVVWFACYFBIXKA-BUOQGALMSA-N 486.524 2.707 0 40 JFAB CN(CC(=O)N1CCN(c2ccc(F)cc2)CC1)S(=O)(=O)c1ccc(Br)cc1 1015652 FNMRECUJJCJESH-UHFFFAOYSA-N 470.364 2.558 0 40 JFAB COc1ccccc1NC(=O)Cn1nnc(-c2ccccc2NS(=O)(=O)c2ccccc2F)n1 1372741 NQLGMJHSZOVALK-UHFFFAOYSA-N 482.497 2.927 0 40 JFAB CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCN(CC)C3)cc1 3007062 BTNJKZRIQRMVRR-UHFFFAOYSA-N 478.640 2.898 0 40 JFAB COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)[C@@H]1CC(=O)N(c2cccc(C)c2C)C1 3435060 MJGSJPJKBRAKKC-CYBMUJFWSA-N 460.508 2.617 0 40 JFAB C1CC[C@H]2OCCOCCOCCO[C@@H]3CCCC[C@@H]3OCCOCCOCCO[C@H]2C1 3861616 QMLGNDFKJAFKGZ-WAPCQROESA-N 460.608 2.755 0 40 JFAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)N3CCN(c4ccccn4)CC3)cc2)n1 4389312 GNICABJUUAADHY-UHFFFAOYSA-N 483.623 2.808 0 40 JFAB CCOC(=O)CN(C(=O)CSc1nnc(-c2ccncc2)n1CCOC)c1ccccc1 6546440 GYAYMOFMQPODLC-UHFFFAOYSA-N 455.540 2.675 0 40 JFAB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cccc(S(=O)(=O)NCc2cccs2)c1 8965595 OAPHXKAOSLZTIV-UHFFFAOYSA-N 468.560 2.735 0 40 JFAB CCOC(=O)c1ccc(NC(=O)[C@H]2C[C@H]([C@H](C)O)N[C@]23C(=O)Nc2c(Cl)cc(C)cc23)cc1 9130350 IJCOBUVXPJVBMD-JXPLFARASA-N 471.941 2.970 0 40 JFAB O=C1Nc2ccccc2S[C@H]1CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 9245741 CHTFRXAGPNKBDM-NRFANRHFSA-N 471.604 2.511 0 40 JFAB Cc1cccc(N(CC(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)S(C)(=O)=O)c1C 9252348 QFGJEQWTEKBRHW-SFHVURJKSA-N 459.568 2.617 0 40 JFAB CS(=O)(=O)N1CCC2(CC1)Oc1ccccc1[C@H]1CC(c3ccc4c(c3)OCCO4)=NN12 9290572 FZVZOWLUCSXCTK-LJQANCHMSA-N 455.536 2.753 0 40 JFAB C[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)NC[C@@H]2CCCO2)c1)c1ccc(-n2cncn2)cc1 9460352 GNEFXEREIDNNHC-KXBFYZLASA-N 489.985 2.869 0 40 JFAB Cc1ccc(NC(=O)COC(=O)c2ccccc2Br)cc1S(=O)(=O)N1CCOCC1 9562358 UFTRSVKJBORBCY-UHFFFAOYSA-N 497.367 2.574 0 40 JFAB CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)NCCSCc3ccsc3)CC2)cc1 9581530 MDGOARMGNFYJAW-UHFFFAOYSA-N 497.664 2.874 0 40 JFAB COc1ccc(Cl)cc1N([C@@H](C)C(=O)N1CCN(c2ccccc2)CC1)S(C)(=O)=O 9669008 NSVRYBHPDNWOPB-INIZCTEOSA-N 451.976 2.852 0 40 JFAB Cc1ccc(CN2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3cc(C)ccc3C)CC2)cc1 9714291 XXJCKHYWGTYHLB-UHFFFAOYSA-N 472.593 2.719 0 40 JFAB COc1cccc(CNC(=O)C(=O)NC[C@@H](c2cccs2)S(=O)(=O)c2ccc(F)cc2)c1 9741549 BJWRWXCBEPYLKQ-FQEVSTJZSA-N 476.551 2.843 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccccc43)c(=O)n2[C@@H]1c1ccc(Cl)cc1 10272170 SPBZQSQUUSSEPV-LAFOYAEKSA-N 479.945 2.774 0 40 JFAB Cc1c(Cl)cccc1NC(=S)N1CCNC(=O)[C@H]1CC(=O)N1CCN(c2ccccc2)CC1 10339344 MSNMUCHMSMZTMA-OAQYLSRUSA-N 486.041 2.885 0 40 JFAB NC(=O)[C@@H](OC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1)c1ccccc1 10433478 MYFCVEVSZDGIHR-QHCPKHFHSA-N 497.548 2.720 0 40 JFAB CNC(=O)[C@@H]1CN(C(=O)COC(=O)c2c(C)nn(-c3ccccc3)c2Cl)c2ccccc2O1 11323291 JLNPSPWVJMGKCS-SFHVURJKSA-N 468.897 2.531 0 40 JFAB COc1ccc([C@@H]2CC(=O)N(CC(=O)NCc3ccco3)c3ccccc3S2(=O)=O)cc1OC 11758447 GIXDXIZUDWVCIE-QFIPXVFZSA-N 484.530 2.865 0 40 JFAB Cc1ccc([C@@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)N2CCOCC2)o1 12622790 HONRINHNSKLYEF-HSZRJFAPSA-N 489.638 2.795 0 40 JFAB CCOC(=O)C1=C(CSc2nc3ccccc3c(=O)n2CCCOC(C)C)NC(=O)N[C@@H]1C 12823688 VQSHVTCRRDHIOJ-OAHLLOKOSA-N 474.583 2.822 0 40 JFAB O=C(c1ccc(F)cc1Br)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 12930450 VYTOPDAAWBDSDT-UHFFFAOYSA-N 499.358 2.896 0 40 JFAB CCOc1ccc(OCCCC(=O)N2CCN(S(=O)(=O)c3cc(C(=O)OC)cs3)CC2)cc1 13001408 QBHCPBRMFZRCCO-UHFFFAOYSA-N 496.607 2.626 0 40 JFAB O=C(c1cnc2sccn2c1=O)N1CCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1 14161349 ZFSQEJZXEQLDQC-UHFFFAOYSA-N 486.619 2.950 0 40 JFAB Cc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1S(=O)(=O)N1CCCCCC1 14849758 ITLQWCXHYBHYCQ-UHFFFAOYSA-N 479.580 2.691 0 40 JFAB Cc1cccc(OC[C@H](O)CN2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c1 15346528 MQZYNCCROQBGQJ-GOSISDBHSA-N 458.502 2.760 0 40 JFAB CCN(CC(=O)N[C@H](C)c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(OC)c(C)c1 19929978 AMUFEIPHKKMUEC-MRXNPFEDSA-N 450.557 2.909 0 40 JFAB COc1ccc(S(=O)(=O)c2cnc3cc4c(cc3c2N2CCC(C(N)=O)CC2)OCCO4)cc1 20381784 UXSPRHBDIDQVRJ-UHFFFAOYSA-N 483.546 2.549 0 40 JFAB CCc1ccc(NC(=O)Cn2cc(OC)c(=O)cc2CN2CCN(C(=O)c3ccco3)CC2)cc1 22698603 PSCJPDHXFOSKTI-UHFFFAOYSA-N 478.549 2.609 0 40 JFAB CCc1ccccc1Nc1nc(N)nc(CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)n1 23657404 QDQVAMJBAKNYGS-LJQANCHMSA-N 456.510 2.904 0 40 JFAB COc1ccc(CN2CCN(C(=O)c3cccc(S(=O)(=O)NCc4ccco4)c3)CC2)cc1F 23936699 YMIDCCOMIFJFMF-UHFFFAOYSA-N 487.553 2.864 0 40 JFAB CS(=O)(=O)N1CC[C@H](C(=O)Nc2ccccc2C(=O)N2CCCCC2)Oc2ccccc21 30941647 IVCFVDGUCVAIOA-OAQYLSRUSA-N 457.552 2.869 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)c3ccccc3N3C(=O)CC[C@@]23C)cc1 31469959 OENDCTPCUZTBRP-DEOSSOPVSA-N 484.578 2.655 0 40 JFAB Cc1ccc2nc(C)c(C(=O)O[C@@H](C)C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)cc2c1 32854522 SRTBSDLKCGNWSX-IBGZPJMESA-N 481.574 2.930 0 40 JFAB COc1ccc([C@@H](NC(=O)c2ccc3c(c2)C[C@@H](C)N3S(C)(=O)=O)c2nccn2C)cc1 36408823 PCRSMJDMNDNOQG-QVKFZJNVSA-N 454.552 2.659 0 40 JFAB O=C(N[C@@H](c1ccccc1)c1nnn[nH]1)c1cccc(S(=O)(=O)N2CCc3sccc3C2)c1 40158566 PFYOHNRDZUEVSA-FQEVSTJZSA-N 480.575 2.528 0 40 JFAB O=C(Nc1ccnn1C[C@@H]1CCOC1)c1ccc(C(=O)Nc2ccnn2C[C@@H]2CCOC2)cc1 58157587 SMCDNYYJQRVPPL-ROUUACIJSA-N 464.526 2.657 0 40 JFAB Cc1cc(C(=O)N2CCSCC2)ccc1NC(=O)c1ccc(N2CCCS2(=O)=O)cc1 58201359 WUACYKUAIORHTN-UHFFFAOYSA-N 459.593 2.976 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc4c(c3)OCCO4)c(=O)n2[C@H]1c1ccccc1 59418579 JBOYEPPWMKYPDY-PZHBDVNGSA-N 462.527 2.570 0 40 JFAB C[C@@H](CNC(=O)NCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)N1CCOCC1 89901030 NZBUKIULPNHPQM-IBGZPJMESA-N 471.568 2.628 0 40 JFAB CCOC(=O)/C=c1/s/c(=C/c2ccc(-c3ccccc3)cc2)c(=O)n1CC(=O)N(CC)CC 96792921 ASUPYAGLAYRPHG-ITCUVKODSA-N 464.587 2.618 0 40 JFAB CC(C)(C)NC(=O)[C@H]1N(c2ccccc2)C(=O)[C@H]2[C@@H](C(=O)NCc3cccs3)[C@H]3C=C[C@@]21O3 100431834 WBERAOVVTLXGMQ-VQBGDGMRSA-N 465.575 2.634 0 40 JFAB CCOc1ccc(N(CCCC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC)S(C)(=O)=O)cc1 222914141 WCNVQCBEDGIRRJ-FQEVSTJZSA-N 489.638 2.837 0 40 JFAB C[C@H](NC(=O)c1ccc(CS(=O)(=O)N2CCCCC2)cc1)c1ccc(S(C)(=O)=O)cc1 223876887 QPGNNOSULNSFHX-KRWDZBQOSA-N 464.609 2.897 0 40 JFAB Cc1cccc(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCN(C)CC3)c2)c1C 223952606 KRWOKEQSCUMKAU-UHFFFAOYSA-N 466.003 2.702 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 223982533 ZSYVICYNCDNSGI-KRWDZBQOSA-N 496.029 2.976 0 40 JFAB Cc1cccc(CN(C(=O)CCN2C(=O)c3ccccc3S2(=O)=O)[C@H](C)C(=O)NCC(C)C)c1 224169336 MJQYKQYZACZCEX-LJQANCHMSA-N 485.606 2.719 0 40 JFAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 224289750 MIBHKEKYRPTANI-GOSISDBHSA-N 463.575 2.781 0 40 JFAB CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)NCCOCc2ccccc2)S1(=O)=O 224582935 SIOZJNDSYUFWKQ-UHFFFAOYSA-N 460.552 2.938 0 40 JFAB O=C(NCCc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cn2c3c(cccc3c1=O)CCC2 226093589 PJMPPVNMJDXASM-UHFFFAOYSA-N 465.575 2.705 0 40 JFAB C[C@H](OC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)C(=O)N[C@@H]1CCCC[C@H]1C 245228174 IQEGSSYBEQOCCA-RVKKMQEKSA-N 472.991 2.601 0 40 JFAB COc1ccccc1NC(=O)COc1cccc(/C=c2\sc3nc(-c4ccncc4)nn3c2=O)c1 256055399 FNWFSISISFAXOG-STZFKDTASA-N 485.525 2.787 0 40 JFAB CN1CCN(CC(=O)Nc2ccc3c(c2)oc(=O)n3C)C[C@H](Cc2cccc3cccnc23)C1 257200161 ACFRVLLTFOKXCP-GOSISDBHSA-N 459.550 2.725 0 40 JFAB CC[C@@H](NC(=O)[C@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 260770363 RXUWTKJWWIHFLB-ORAYPTAESA-N 474.551 2.790 0 40 JFAB O=C(O)CN1C(=O)N/C(=C/c2cn(CC(=O)Nc3ccc(Cl)cc3)c3ccccc23)C1=O 408589713 FRLMMIWVTAGMFR-RQZCQDPDSA-N 452.854 2.911 0 40 JFAB COc1ccc(N(CC(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)S(C)(=O)=O)cc1Cl 408614420 CAKWWIOTBNHLND-INIZCTEOSA-N 495.985 2.662 0 40 JFAB CCCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1Br)S(C)(=O)=O 409326743 NMFSMOPNWLHIAU-UHFFFAOYSA-N 468.373 2.994 0 40 JFAB COc1ccc(S(=O)(=O)NC2CC2)cc1NS(=O)(=O)c1cc(Br)ccc1F 500343169 DPPUDMSTQRBPMO-UHFFFAOYSA-N 479.349 2.838 0 40 JFAB COC1CCN(C2(CN[C@@H](C)C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)CCCC2)CC1 594050263 OYILLBFMTYIJCQ-IBGZPJMESA-N 469.630 2.825 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NS(=O)(=O)c2cccc(C)c2)c1 612059191 RJVDDOZKNBMLKL-UHFFFAOYSA-N 467.613 2.663 0 40 JFAB COc1ccc2cc(CN(C[C@@H]3COCCO3)S(=O)(=O)c3cccc(Cl)c3)c(=O)[nH]c2c1 1335389 VYVSBYCLGZHFLI-LJQANCHMSA-N 478.954 2.796 0 40 JFAB COCCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC1CCCC1)c1cc(OC)ccc1OC 4400311 IFYDGNLBHWWENH-RUZDIDTESA-N 495.580 2.724 0 40 JFAB Cn1c(SCC(=O)CC(=O)Nc2ccccc2)nnc1-c1ccc(NS(C)(=O)=O)cc1 6088964 BRKNXXCXGABDSA-UHFFFAOYSA-N 459.553 2.544 0 40 JFAB COC(=O)c1ccccc1NC(=S)N(CCCO)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O 6136428 MUPSMQTUTVYAGL-UHFFFAOYSA-N 485.562 2.913 0 40 JFAB Cc1ccc(NC(=O)COC(=O)c2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCCCC1 8692366 WDKFNACFSWGEEZ-UHFFFAOYSA-N 460.508 2.694 0 40 JFAB aggregator C[C@H](C(=O)OCC(=O)Nc1ccccc1C(=O)NC1CCCC1)N1C(=O)c2ccccc2C1=O 8825702 MRFZTWGFAFJXBD-OAHLLOKOSA-N 463.490 2.525 0 40 JFAB CCC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N(CC)CC)cc2)C1=O 8945309 OZDXDPIOKQQTJX-XMMPIXPASA-N 486.594 2.903 0 40 JFAB COc1cc(CNCCSc2nnnn2C)cc(Br)c1OCc1cccnc1 9096557 VTTRKBKQDSWHLZ-UHFFFAOYSA-N 465.377 2.837 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)OCC(=O)N[C@@H]3CCC[C@H](C)[C@H]3C)c2)C[C@@H](C)O1 9439217 BYLRACUWOMCBFA-JDNULILRSA-N 466.600 2.582 0 40 JFAB O=C(COC(=O)CSc1nnc(NC2CCCCC2)s1)NC(=O)NCc1ccccc1 9492766 YEEWWXDRGLPMBK-UHFFFAOYSA-N 463.585 2.944 0 40 JFAB COc1ccc(CNC(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)cc1OC 9508220 WZEGMMJAWWAFNE-UHFFFAOYSA-N 459.502 2.816 0 40 JFAB Cc1cc(C(=O)CN2C(=O)N[C@](C)(c3cccc(-n4cnnn4)c3)C2=O)c(C)n1Cc1ccccc1 9515769 HZXWCKWKXDEFJS-AREMUKBSSA-N 483.532 2.779 0 40 JFAB O=C(Nc1ccc2nc(N3CCOCC3)sc2c1)c1ccc(N2CCCS2(=O)=O)cc1 9575413 CVVFOSWKIXHJDZ-UHFFFAOYSA-N 458.565 2.925 0 40 JFAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)NCc1cccc(OC)c1)n2CC(C)C 9646900 FZHMALISSSJQIB-UHFFFAOYSA-N 455.559 2.600 0 40 JFAB O=C(Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1)NCCN1CCOCC1 9672350 FTCSRJITHLKLNT-UHFFFAOYSA-N 472.394 2.785 0 40 JFAB CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCc1cc(=O)n2cc(Br)ccc2n1 9711726 SERMMWGIQBMLPS-AWEZNQCLSA-N 452.305 2.900 0 40 JFAB COc1cccc(-n2nnc3c(N4CCN(C(=O)c5cc(Cl)ccc5OC)CC4)ncnc32)c1 9850883 LYDWAKZZGDTDHO-UHFFFAOYSA-N 479.928 2.844 0 40 JFAB COc1ccc(CCC(=O)N2CCN(c3ncnc4c3nnn4-c3ccc(C)cc3)CC2)cc1 12310245 KHOVZJORLBLXLC-UHFFFAOYSA-N 457.538 2.809 0 40 JFAB CC(C)N(CCn1c(SCc2nc(N)nc(N(C)C)n2)nc2ccccc2c1=O)C(C)C 12689537 PDRBKNWBFVABAP-UHFFFAOYSA-N 456.620 2.641 0 40 JFAB C[C@@]1(c2ccc(Cl)cc2Cl)NC(=O)N(Cc2cccc(S(=O)(=O)N3CCOCC3)c2)C1=O 13113365 USNIFPFKWDKNAY-NRFANRHFSA-N 498.388 2.982 0 40 JFAB COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2CCO[C@H]3c2ccc(OC)c(O)c2)cc1 13572811 CHLUGNLNUWEXPS-QHCPKHFHSA-N 463.490 2.548 0 40 JFAB COc1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1S(=O)(=O)NCCc1ccc(Cl)cc1 13692878 CRVGIYBMUKMWCC-UHFFFAOYSA-N 486.999 2.572 0 40 JFAB C[C@@H]1CCc2c(sc(NC(=O)[C@@H](C)N3CCN(S(=O)(=O)c4cccs4)CC3)c2C(=O)O)C1 14122816 VUZNEDKEXPIYJT-ZIAGYGMSSA-N 497.664 2.966 0 40 JFAB COc1ccc(CCNC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)cc1OC 14291802 SPZAJGTUNUMRPN-UHFFFAOYSA-N 462.568 2.860 0 40 JFAB C[C@@H](OC(=O)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1)C(=O)Nc1cc(F)ccc1F 18445192 YSCDJBDRIHGXJI-CJNGLKHVSA-N 468.478 2.606 0 40 JFAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(C(N)=O)cc2)cc1Cl 20006385 CIOGGBOWEHNCSE-FQEVSTJZSA-N 487.965 2.976 0 40 JFAB COC(=O)c1cc2cc(NC(=O)c3ccc(OC)c(S(=O)(=O)N4CCOCC4)c3)ccc2s1 20025008 OOKYEHINNJTMDS-UHFFFAOYSA-N 490.559 2.970 0 40 JFAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(Cc3ccccc3)CC2)N[C@H]1c1ccc(Cl)cc1 22537038 NLPUQGOTWIWXIT-SFTDATJTSA-N 454.958 2.864 0 40 JFAB COc1ccc(NC(=O)c2cccc(Nc3ncccn3)c2)cc1S(=O)(=O)N1CCOCC1 24559092 IVKCIDLHUUABDM-UHFFFAOYSA-N 469.523 2.502 0 40 JFAB CCOC(=O)c1c(C)oc2ncn(CC(=O)N3CCC[C@H]3c3cc(OC)ccc3OC)c(=O)c12 27990815 VGWWEVGKXZNDEP-KRWDZBQOSA-N 469.494 2.856 0 40 JFAB CSCC[C@@H](NC(=O)C1=NN(c2ccc(F)cc2)[C@@H](C(N)=O)C1)c1nc2ccccc2[nH]1 29975932 BMKQAQKRYFQRDE-IEBWSBKVSA-N 454.531 2.733 0 40 JFAB CCOC(=O)Nc1ccc(C(=O)O[C@H](C)C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cc1 32776532 YHJVXQZLVUJIBX-OAHLLOKOSA-N 477.539 2.998 0 40 JFAB Cc1ccc2c(c1)N(S(C)(=O)=O)C[C@@H](C(=O)NCc1cccc(CN3CCCCC3)c1)O2 38831856 YOYRTLXOHZCHOW-QHCPKHFHSA-N 457.596 2.824 0 40 JFAB CCOc1ccccc1[C@H]1NC(=O)NC(CN2CCN(c3ccc(F)cc3)CC2)=C1C(=O)OC 57415766 KZQOTWVNGGZEJX-HSZRJFAPSA-N 468.529 2.828 0 40 JFAB COc1ccc(NC(=O)Cn2nnc(C(=O)Nc3ccc(Br)cc3)c2N)cc1OC 67225326 DCCHVLVQCHZEQR-UHFFFAOYSA-N 475.303 2.531 0 40 JFAB CCOC(=O)C1=C(CN2CCC(C(=O)OCC)CC2)NC(=O)N[C@@H]1c1ccc(OCC)c(OC)c1 67286707 SQOALTDGOVMJGT-JOCHJYFZSA-N 489.569 2.540 0 40 JFAB O=C(CN1C(=O)NC2(CCCCC2)C1=O)OCc1nc(-c2cccc(Br)c2)no1 89774443 YFXVEQYYSNQGMO-UHFFFAOYSA-N 463.288 2.797 0 40 JFAB CC[C@H](C)[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)NCc1ccco1 95471265 SQRLBNVICWLKHW-CSODHUTKSA-N 479.574 2.667 0 40 JFAB O=C(Nc1ccc2c(c1)C(=O)N1CCC[C@@H]1C(O)=N2)c1cccc(S(=O)(=O)N2CCCC2)c1 95473682 COPVVBGKEMDXJJ-HXUWFJFHSA-N 468.535 2.930 0 40 JFAB CCCC[C@H](C(=O)OCC(=O)Nc1ccc(F)cc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C1=O 100399357 RFXGNCVBAWVNHX-HGACKCCLSA-N 454.498 2.919 0 40 JFAB COc1ccc(N2C(=O)/C(=C\NCCN3C(=O)CSC3=O)c3ccccc3C2=O)cc1OC 105323282 TYOPVGJYCWJGJI-ATVHPVEESA-N 467.503 2.517 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 222904271 DHEKSJMBLZSROJ-INIZCTEOSA-N 482.002 2.668 0 40 JFAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O 223008871 KTJMTFWKXKYRHK-RUZDIDTESA-N 493.629 2.834 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1 223365824 BJOGHRRQPWBMKL-UHFFFAOYSA-N 460.508 2.590 0 40 JFAB COc1cccc(N(CCCC(=O)NCc2ccc(CN3CCCC3=O)cc2)S(C)(=O)=O)c1 223702503 LZYQEZVNZUVBEL-UHFFFAOYSA-N 473.595 2.680 0 40 JFAB CC[C@@H](Oc1cccc(C)c1C)C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 224476285 KLNQOUAXLHUNEY-JOCHJYFZSA-N 476.595 2.677 0 40 JFAB CC[C@H](Oc1ccc(C)cc1C)C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 224492494 HJVQVKWENLLUFA-QFIPXVFZSA-N 476.595 2.677 0 40 JFAB COc1ccc(CN(C)C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1OC 225540902 ICZQYQLSRDOQSK-KRWDZBQOSA-N 450.532 2.902 0 40 JFAB Cc1cccc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 260740975 NEIZXBDRDPCGDT-HXUWFJFHSA-N 459.612 2.745 0 40 JFAB CCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3ccccc3F)CC2)c(Cl)c1 408557846 OGGCLTXNMNAHAN-UHFFFAOYSA-N 469.966 2.895 0 40 JFAB CN1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2Cl)CC1 408595909 WARNQTSIHZBCOH-UHFFFAOYSA-N 463.987 2.634 0 40 JFAB COc1ccccc1-n1c(S)nc(=O)c([C@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c1O 1321284 KFDFMAXGZNHCSU-GOSISDBHSA-N 469.519 2.550 0 40 JFAB biogenic CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN([C@@H]3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)cc1 2661457 VLHNWAXCWJENTH-VGOFRKELSA-N 473.570 2.978 0 40 JFAB CCN(CC(=O)Nc1ccc(Br)cc1)C(=O)c1ccc(S(=O)(=O)N(C)C)cc1 3323990 DFUWSXRCWDUSKH-UHFFFAOYSA-N 468.373 2.800 0 40 JFAB Cc1ccc(C(=O)OC[C@@H]2O[C@@H]3[C@H](Oc4c(C)c(=O)ncn43)[C@H]2OC(=O)c2ccc(C)cc2)cc1 5223234 RNKNDVPLZYXRLZ-VMIIQTFKSA-N 476.485 2.910 0 40 JFAB Cc1ccccc1N(CC(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1)S(C)(=O)=O 9223538 QPUNYOJQHJLNOD-UHFFFAOYSA-N 465.597 2.574 0 40 JFAB CN1CCN(c2ccc(Cl)cc2NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2F)CC1 9635545 BREVKDUUFQJSDM-UHFFFAOYSA-N 454.955 2.734 0 40 JFAB CCCCCn1c(=O)[nH]c2cc(C(=O)N3CCN(c4ccccc4OC)CC3)ccc2c1=O 9673528 ZKOXRYDYYILZRQ-UHFFFAOYSA-N 450.539 2.851 0 40 JFAB O=C(OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1cc2c(s1)-c1ccccc1OC2 9815841 NVJDJTKJBMAENG-UHFFFAOYSA-N 498.582 2.997 0 40 JFAB COc1ccc(-n2c(C)c(C)n3c4c(=O)n(Cc5ccccc5F)c(=O)n(C)c4nc23)c(OC)c1 9829487 PLNRGZFLTJIQKB-UHFFFAOYSA-N 477.496 2.960 0 40 JFAB O=c1c2cccnc2n(Cc2cc(=O)n3cc(Cl)ccc3n2)c(=O)n1CCc1ccccc1 9830962 IELYOBHCQXLNOU-UHFFFAOYSA-N 459.893 2.511 0 40 JFAB CNC(=O)[C@H]1CN(CC(=O)N[C@H](c2ccc3c(c2)OCCCO3)C(C)C)c2ccccc2O1 9847637 ACLOUXZFBQUOBV-VWNXMTODSA-N 453.539 2.675 0 40 JFAB CCOc1ccc(-n2nnc3c(N4CCN(C(=O)c5ccccc5OC)CC4)ncnc32)cc1 9851300 NLBNQDQROSUHCN-UHFFFAOYSA-N 459.510 2.580 0 40 JFAB C[C@@H](OC(=O)[C@H]1Cc2ccccc2CN1S(C)(=O)=O)C(=O)Nc1ncc(Cl)cc1Cl 9959456 MFZMOQKXTZQWNZ-BDJLRTHQSA-N 472.350 2.645 0 40 JFAB Cc1cc(NC(=O)[C@H](C)OC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)on1 11000676 JAMDYWXBLZAFQY-INIZCTEOSA-N 469.519 2.914 0 40 JFAB O=C(CCc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2ccc(Cl)c3nonc23)CC1 12408222 BEZKGCUZSFRTLY-UHFFFAOYSA-N 473.942 2.823 0 40 JFAB O=C1COc2ccc(C(=O)COC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCCCC4)c3)cc2N1 12617134 XERDZBIGUHRBCJ-UHFFFAOYSA-N 492.937 2.885 0 40 JFAB O=C(CCNS(=O)(=O)c1ccc(Br)cc1)NC1CCN(Cc2ccccc2)CC1 12975985 GUEVYOJIHGUMAV-UHFFFAOYSA-N 480.428 2.898 0 40 JFAB C[C@@H](NC(=O)CN1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1)c1ccccc1 13031406 UWZXAQZEBRZXMB-MRXNPFEDSA-N 471.501 2.769 0 40 JFAB CC(=O)COC(=O)c1ccccc1SCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O 13037723 XUMCQOZVVVZPBM-UHFFFAOYSA-N 453.520 2.961 0 40 JFAB COCCNC(=O)[C@@H](c1cccc(OC)c1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1 13509011 IDQIYRKEEOPUMC-RUZDIDTESA-N 473.533 2.977 0 40 JFAB CCN1C(=O)/C(=c2\sc3nc(-c4ccccc4OC)nn3c2=O)c2cc(Br)ccc21 13510946 NXLUFAGRLJWBBQ-MSUUIHNZSA-N 483.347 2.874 0 40 JFAB CC[C@H](C(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1)N(c1ccc(F)cc1)S(C)(=O)=O 13686497 JVBGSCRCELVUMV-GHTZIAJQSA-N 477.558 2.918 0 40 JFAB O=C1CN(C(=O)CSc2nnc(Cc3cccs3)n2C2CC2)C2(CCCCC2)C(=O)N1 14124310 VNFDPZBRNCMPLT-UHFFFAOYSA-N 459.597 2.545 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)[C@@H]3CC(=O)Nc4cc(F)ccc43)cc2)C[C@@H](C)O1 14341140 IHIUKYOQRPWCGF-BIENJYKASA-N 461.515 2.688 0 40 JFAB COc1ccccc1-c1nnc(SCC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)o1 19012497 GGRQSKPDZNBNRO-UHFFFAOYSA-N 492.554 2.510 0 40 JFAB Cc1c(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cnn1-c1ccc(Br)cc1 24595145 VXWPRBMSHJIXRT-UHFFFAOYSA-N 463.357 2.563 0 40 JFAB O=C(Cc1ccccc1)NCCC(=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 24926196 FBUXBLAUHTZEMB-UHFFFAOYSA-N 495.557 2.946 0 40 JFAB Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2nn(C)cc2C(=O)NC2CCCCC2)CC1 33310052 XDCHPIBSDBLIEW-UHFFFAOYSA-N 480.034 2.955 0 40 JFAB Cc1cccc(-c2nnc(SCC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)n2C)c1 39983362 LCXODCRGJTYYFL-UHFFFAOYSA-N 465.579 2.956 0 40 JFAB CCC[C@H](C)NS(=O)(=O)c1ccc(N2CCN(CC(=O)Nc3cccc(C)c3C)CC2)nc1 40158245 SSLULPXEEMYCFQ-IBGZPJMESA-N 473.643 2.926 0 40 JFAB O=C(CNC(=O)N1CCN(Cc2ccccc2)CC1)Nc1nnc(Cc2ccccc2)s1 44920723 JFTUYRIJWNKVKX-UHFFFAOYSA-N 450.568 2.595 0 40 JFAB Cc1ccc(-c2nn(C)c(=O)c3c2CCCC3)cc1S(=O)(=O)Nc1ccc(C(N)=O)cc1 46027465 NGQOCTSNZJVGJM-UHFFFAOYSA-N 452.536 2.534 0 40 JFAB COC(=O)C1=C(CN2CCN(c3ccccc3C)CC2)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1 57414498 BUMMRUHABIYPNO-DEOSSOPVSA-N 480.565 2.615 0 40 JFAB CC(C)OC(=O)CCNC(=O)N1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1 89887749 DWRDHALUEKVSGE-UHFFFAOYSA-N 478.899 2.966 0 40 JFAB O=C(c1ccccc1)N1CCN(C(=O)c2nnn3c2CO[C@H](c2ccc(Cl)cc2)C3)CC1 97137506 AEIZGJMNAXWBJA-FQEVSTJZSA-N 451.914 2.801 0 40 JFAB CC(C)(C)OC(=O)NCCCN1N=N[C@H]2C(=O)N(c3c(F)c(F)c(F)c(F)c3F)C(=O)[C@@H]21 102797372 BEEQSDWXRXZNCB-TZMCWYRMSA-N 463.363 2.590 0 40 JFAB CCOc1ccc(N2C(=O)C[C@@H](N(CCOC)CC(=O)Nc3cccc(C)c3C)C2=O)cc1 102816638 YVILENOKZIDTLV-JOCHJYFZSA-N 453.539 2.921 0 40 JFAB Cc1ccc(N2C(=O)C[C@@H](N3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)C2=O)c(C)c1 103292954 YCKGANZTJUEXTH-RCJYHZQCSA-N 453.564 2.554 0 40 JFAB CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)CC1=NN(c3ccccc3)C(=O)C1)n2C 103483163 IRUWEXPLBCAFMF-UHFFFAOYSA-N 467.551 2.508 0 40 JFAB Cc1ccc(S(=O)(=O)N2C[C@H](O)C[C@H]2C(=O)OCc2cc(-c3ccccc3)on2)cc1C 108466549 MMHIANATCUVNRX-CTNGQTDRSA-N 456.520 2.826 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCc1ccc2c(c1)OCO2 222682369 FMXWETVTJDKYOJ-UHFFFAOYSA-N 460.552 2.848 0 40 JFAB CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 223477926 AWWAEECSKFCMTQ-OAQYLSRUSA-N 459.612 2.665 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 223656525 RAOCMCCLEOWPQG-FQEVSTJZSA-N 459.612 2.931 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 223789646 CWQZTYRZZQXSIC-GOSISDBHSA-N 463.575 2.762 0 40 JFAB COc1ccc(-c2noc(CN(C)C(=O)CN(C)S(=O)(=O)c3ccc(SC)cc3)n2)cc1 224024803 GNWAFWMHWPFKQV-UHFFFAOYSA-N 476.580 2.746 0 40 JFAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O 225711015 VWIPFWQEPAVERV-FQEVSTJZSA-N 489.594 2.513 0 40 JFAB Cc1cc(C(=O)N2CC[C@H](Oc3cccc(Br)c3)[C@@H](CC(=O)N3CCOCC3)C2)on1 257261049 LFNDHFGSNJDGOP-LPHOPBHVSA-N 492.370 2.904 0 40 JFAB CNC(=O)c1cccc([C@H]2CN(C(C)=O)CCN2C(=O)c2cccc(-n3nc(C)cc3C)c2)c1 257326546 WXPKTCXNZGLDHK-XMMPIXPASA-N 459.550 2.894 0 40 JFAB CC(=O)NCC(=O)N1CC[C@H](Oc2cccc(Br)c2)[C@@H](CC(=O)N2CCCCC2)C1 257331223 XRWQHRADBHQSRS-PXNSSMCTSA-N 480.403 2.584 0 40 JFAB C[C@H](C(=O)NC[C@H]1COc2ccccc2O1)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 260910269 XOENMSFYRQZXSU-CJNGLKHVSA-N 458.458 2.816 0 40 JFAB Cc1cc(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)ccc1Br 408651350 AVFHOWMNHHHMOG-DHMYTKHGSA-N 463.328 2.659 0 40 JFAB CS(=O)(=O)N(CCCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccc(Cl)cc1 408695399 TZZXFHUPZIIPPH-UHFFFAOYSA-N 494.013 2.959 0 40 JFAB CCS(=O)(=O)N(CC(=O)Nc1cc(C(=O)OC)ccc1Cl)c1ccc2c(c1)OCCO2 408705439 FUFDGNPSQFGDFT-UHFFFAOYSA-N 468.915 2.693 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(F)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1 408885353 ZVGKJHZBDBLZOU-FNGUVFISSA-N 467.522 2.967 0 40 JFAB CN1CC(=O)N(CCCOc2ccc(CN3CCC[C@@](O)(COc4ccccc4)C3)cc2)C1=O 585280655 QRTWMGOSSAGPSI-SANMLTNESA-N 467.566 2.755 0 40 JFAB COc1ccc(CN2CC3(C2)[C@H](C(=O)N2CCN(C)CC2)c2ccccc2C(=O)N3C(C)C)cc1 1549166363 DBGLMLCHQPAHNY-VWLOTQADSA-N 476.621 2.672 0 40 JFAB COc1cc(S(=O)(=O)N(Cc2ccco2)Cc2cccc(OC)c2OC)ccc1-n1cnnn1 934214 ZLECZZPIAXSDFO-UHFFFAOYSA-N 485.522 2.672 0 40 JFAB CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2c1CCN(C(C)C)C2 2725202 CCQRWHIHDOBVCL-UHFFFAOYSA-N 490.651 2.911 0 40 JFAB CCc1nnc(NC(=O)CCc2nc3cc(S(=O)(=O)N4CCCCC4)ccc3n2C)s1 6153157 KFVYJZIXRFIQFD-UHFFFAOYSA-N 462.601 2.733 0 40 JFAB CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCC(C)CC3)cc2c1 6196969 KSBIMSZACOWICP-SIKLNZKXSA-N 452.559 2.914 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1 8435149 QUQOXRVCKUZZAU-IMEWXKHHSA-N 480.542 2.521 0 40 JFAB COC(=O)c1ccc([C@H]2[C@H](C(=O)OCC(C)C)C(=O)C[C@](C)(O)[C@H]2C(=O)OCC(C)C)cc1 8438620 KCYAMSVWSIIKMK-SMTRIPRVSA-N 462.539 2.911 0 40 JFAB CC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)cc1 8629054 AKEOARJBFDWYNR-BQFCYCMXSA-N 488.562 2.871 0 40 JFAB CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)OC(=O)Cc2coc3cc(O)ccc23)cc1 8753683 WEGWVQXFGWXWEZ-AWEZNQCLSA-N 460.508 2.938 0 40 JFAB O=C1CN(C(=O)CSc2nnc3c(Cl)cc(C(F)(F)F)cn23)C2(CCCCC2)C(=O)N1 8937650 YEUFNFHGQRPLLU-UHFFFAOYSA-N 475.880 2.682 0 40 JFAB CC[C@H](C)c1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1 9318479 DRFWMAGZNDSLEP-KRWDZBQOSA-N 479.624 2.854 0 40 JFAB O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCC(Cc2ccccc2)CC1 9512411 BJDZNWAYLNYLLR-UHFFFAOYSA-N 483.634 2.781 0 40 JFAB Cc1ccccc1-c1nc(SCC(=O)N2CCc3ccccc32)c2c(=O)n(C)c(=O)n(C)c2n1 9517487 ZVDJMALIGQPHBB-UHFFFAOYSA-N 473.558 2.684 0 40 JFAB Cc1cc(C)nc(SCCCn2c(N(C)Cc3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)n1 9518725 UBIYTZFPRLRAOJ-UHFFFAOYSA-N 465.583 2.649 0 40 JFAB CCCCCN(C(=O)CCCSc1nncs1)c1c(N)n(CCCC)c(=O)[nH]c1=O 9545000 MAHQTBXEQBNAAY-UHFFFAOYSA-N 454.622 2.866 0 40 JFAB O=C(COC(=O)c1cccc(C(F)(F)F)c1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 9665248 LDRWXPCDDZQVNN-UHFFFAOYSA-N 472.441 2.522 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)c2cc(S(=O)(=O)N(C)CCCC(=O)O)c(C)cc2C)cc1 10435124 PIUIKICUDPJIHF-UHFFFAOYSA-N 468.597 2.922 0 40 JFAB CCCc1cc(=O)oc2cc(OCC(=O)NCCC(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)ccc12 11866995 FLIUMQRYYCMZRJ-SIBVEZHUSA-N 470.566 2.784 0 40 JFAB Cc1ccc(-n2nnc3c(N4CCN(C(=O)c5cc6ccccc6oc5=O)CC4)ncnc32)cc1 12310249 KLVYTHDTHOCIHB-UHFFFAOYSA-N 467.489 2.588 0 40 JFAB CCn1cnc2c1c(=O)n(CC(=O)N[C@H](c1ccccc1)c1ccccn1)c(=O)n2Cc1ccccc1 12532094 ZWSKRWNDNGJUJW-XMMPIXPASA-N 494.555 2.729 0 40 JFAB Cc1cc(C)c(S(=O)(=O)NCCC(=O)N2CCN(c3cc(C)nc(C(C)C)n3)CC2)c(C)c1 12779741 YLPPRPTZGIXFMG-UHFFFAOYSA-N 473.643 2.851 0 40 JFAB CN(C)S(=O)(=O)c1ccc(C(=O)NC(=O)COC(=O)Cc2ccc(-c3ccccc3)cc2)cc1 12862928 RFGGNJAGCJAASF-UHFFFAOYSA-N 480.542 2.646 0 40 JFAB CC(C)[C@H](C(=O)NCc1ccco1)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(F)cc1 13503113 BNFKVVCJYJNBGQ-JOCHJYFZSA-N 491.541 2.660 0 40 JFAB Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)CCC(=O)N3CCc4ccccc43)CC2)c(C)c1 14105961 RRSNPSYWNKMBBV-UHFFFAOYSA-N 469.607 2.814 0 40 JFAB COc1ccc(CNc2nnc(SCC(=O)NC(=O)[C@@H]3COc4ccccc4O3)s2)cc1 14141959 STCNXHWYPOSONF-KRWDZBQOSA-N 472.548 2.734 0 40 JFAB O=C(NC[C@H]1CCCO1)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1 15638769 KEXVYALICKDTMW-LJQANCHMSA-N 471.579 2.635 0 40 JFAB O=C(Cn1c(=O)n(CCCCC(=O)NC2CCCC2)c(=O)c2ccccc21)NCc1ccc(F)cc1 16840497 AOUOXUIPWSHTBR-UHFFFAOYSA-N 494.567 2.848 0 40 JFAB CN(C[C@H]1COc2ccccc2O1)C(=O)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 18005419 RBKPGEUTFMAEEF-WMJZSHNHSA-N 456.564 2.998 0 40 JFAB O=C(Nc1nc2cc3c(cc2s1)OCCO3)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 21527301 SPUJWRRCEICAOJ-LBPRGKRZSA-N 453.476 2.830 0 40 JFAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N(C)Cc3c(F)cccc3Cl)c2)CC1 22402614 VAUKGDNHPRQJKQ-UHFFFAOYSA-N 467.950 2.604 0 40 JFAB C[C@H]1CCN(C(=O)CN2CCN(Cc3cc(=O)n4ccsc4n3)CC2)c2ccccc2S1 22806679 VOHADTBUDOLEHM-KRWDZBQOSA-N 469.636 2.791 0 40 JFAB O=C(C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1)N1CCN(c2ccccc2F)CC1 24609818 PNTVZBFUPKCYHW-UHFFFAOYSA-N 463.550 2.855 0 40 JFAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)Nc1ccccc1CC 24682908 JXUVYHGBIKGBTM-UHFFFAOYSA-N 458.511 2.624 0 40 JFAB CCOC(=O)Cc1nnc(SCC(=O)NCc2ccccc2OC)n1Cc1ccccc1 24746567 PJGWIHPBBDGEBI-UHFFFAOYSA-N 454.552 2.849 0 40 JFAB COc1ccc(-c2nnc3sc(SCC(=O)Nc4cccc(OC)c4)nn3c2=O)cc1 27526579 ZSSWFGIZPHDIJW-UHFFFAOYSA-N 455.521 2.961 0 40 JFAB CC1(C)NC(=N)NC(=N)N1c1cccc(OCCCOc2ccc(NC(=O)/C=C\C(=O)O)cc2)c1 31938849 CUECVWQONYWKTH-QXMHVHEDSA-N 480.525 2.719 0 40 JFAB COc1cc2c(cc1OC)CN(C(=O)CN1C(=O)N[C@@](C)(c3ccc4c(c3)CCC4)C1=O)CC2 32745354 WODHTJJQEVIVIL-SANMLTNESA-N 463.534 2.544 0 40 JFAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)c(O[C@H](C)C(=O)O)c(OC)c3)C2=O)o1 34835377 OLCFPAVJWLTQSQ-QOUOVQQFSA-N 478.841 2.673 0 40 JFAB COc1ccc(CCN2C(=O)[C@@H]3[C@H]4CCCN4[C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1OC 35375314 KBMFWHVXHYDCLZ-TXDLGXNGSA-N 495.963 2.827 0 40 JFAB COc1ccccc1CNC(=O)C(=O)NC[C@@H](c1ccco1)N1CCN(c2ccccc2F)CC1 56945865 KYNABAYXCAFFGA-QFIPXVFZSA-N 480.540 2.723 0 40 JFAB O=C(CN1CCN(c2ccccc2F)CC1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 58135750 XEXMLJLCAHUMGJ-UHFFFAOYSA-N 460.575 2.761 0 40 JFAB COc1cccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccc(OC)cc3OC)c2=O)c1 67694887 ARAKRLIBIZXSFA-UHFFFAOYSA-N 481.530 2.938 0 40 JFAB CN1CCN(Cc2ccccn2)C[C@@H]1c1nnc2ccc(C(=O)NCCc3ccccc3)cn12 96156657 ULKLHWBBWRPFIU-HSZRJFAPSA-N 455.566 2.586 0 40 JFAB Cn1ncc2c1ncn1nc(C34C[C@@H]5C[C@@H](C3)CC(n3nnc(-c6ccccc6)n3)(C5)C4)nc21 102647095 VRWICNFCUIARMG-DQCONPEVSA-N 452.526 2.912 0 40 JFAB C[C@@H]1CCCN(c2nc(=O)c3c([nH]2)NC(=O)C[C@H]3C(=O)Nc2cccc(OC(F)(F)F)c2)C1 139080063 HLKKPCNYGUNTCQ-BXUZGUMPSA-N 465.432 2.969 0 40 JFAB O=C(O)CCCN1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5ccc(F)cc5)[C@@H]34)[C@@H]2C1=O 217613096 PTVVBLNROMZEGB-XNIKQGSBSA-N 488.562 2.914 0 40 JFAB C[C@H](C(=O)NCc1ccco1)N(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O 222707186 GPQDTHSHBQDKLJ-HXUWFJFHSA-N 483.590 2.775 0 40 JFAB CS(=O)(=O)N(CCCC(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccc(F)c(F)c1 223174626 GQCIYODKNKKXGU-UHFFFAOYSA-N 455.502 2.999 0 40 JFAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 224092734 PZJJDWDDTPAPRA-GOSISDBHSA-N 463.575 2.781 0 40 JFAB COC(=O)CSc1nnc(NC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)s1 224604077 COJBRJSQMLSEIH-UHFFFAOYSA-N 493.032 2.950 0 40 JFAB CCOC(=O)N1CCN(C(=O)c2ccc(OC)c(CN(c3ccc(F)cc3)S(C)(=O)=O)c2)CC1 224762471 FDGASBMIGWMSLS-UHFFFAOYSA-N 493.557 2.715 0 40 JFAB COc1ccc(S(=O)(=O)Nc2ccc(N3CCOCC3)cc2)cc1C(=O)N1CCCCC1 224996003 SAHNGZOPFAAFGN-UHFFFAOYSA-N 459.568 2.959 0 40 JFAB CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O 225051292 HYONOYVMQKNJGC-HXUWFJFHSA-N 489.638 2.837 0 40 JFAB COc1ccc(-c2nccc([C@H]3CCCN3C(=O)[C@]3(C)CCCN(S(C)(=O)=O)C3)n2)cc1 257252839 JWHIVOPQWMOYJK-NFBKMPQASA-N 458.584 2.877 0 40 JFAB CNC(=O)[C@@H](C)Oc1ccc(S(=O)(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1 408603573 KYSYUQMHWMECNS-MRXNPFEDSA-N 451.976 2.673 0 40 JFAB Cc1cc(NC(=O)COC(=O)CN2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c(C)cc1Br 408666868 SZPPXXBDEXJKRU-MBZVMHRFSA-N 463.328 2.579 0 40 JFAB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3cccc(OC(C)=O)c3)c2=O)=N1 409037079 SHFMCPNZZRAKMQ-VOSMRYOYSA-N 462.527 2.724 0 40 JFAB COc1ccc(CCNS(=O)(=O)c2ccc(OCC(=O)NCCCOC(C)C)cc2)cc1OC 409251887 QVTYNALCAADBQS-UHFFFAOYSA-N 494.610 2.535 0 40 JFAB Cc1cc(N2CCN(C(=O)CN3CCc4nc(C(C)(C)C)ncc4C3)CC2)nc(C(C)C)n1 1643919724 JMVGMIYOHOORNW-UHFFFAOYSA-N 451.619 2.703 0 40 JFAB COc1cc(CN/C(C)=C2\C(=O)NC(=O)N(c3ccc(C)cc3C)C2=O)cc(OC)c1OC 1407442 HEOTWQKCLVJXSW-HMMYKYKNSA-N 453.495 2.976 0 40 JFAB COc1ccc(CCNC(=S)N(CCCO)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1OC 6240110 MHHJHXWGCAZJNB-UHFFFAOYSA-N 499.589 2.576 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(F)c3)c(=O)n2[C@@H]1c1cccc(OC)c1 8436857 ZSTACHGTOOUKEL-PRWBYUBPSA-N 452.507 2.946 0 40 JFAB COCCNC(=O)[C@H](c1ccccc1C)N(C(=O)Cn1nnc2ccccc21)c1cccnc1 8678312 UXJIBAOCKSHNQY-DEOSSOPVSA-N 458.522 2.672 0 40 JFAB COc1cc(OC)cc(C(=O)NCC(=O)Nc2nc(-c3ccc4c(c3)OCCO4)cs2)c1 8852462 JTIORMVPKMBRTF-UHFFFAOYSA-N 455.492 2.967 0 40 JFAB CC(=O)N[C@@H](C)c1ccc(C(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCCCO4)C2=O)cc1 8880805 DSGUBBALAMVHLL-MQNRADLISA-N 465.506 2.695 0 40 JFAB O=C(Cn1nnc(-c2cccc(C(F)(F)F)c2)n1)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 8966262 AFBGVSRTXFZJEO-SFHVURJKSA-N 479.484 2.575 0 40 JFAB O=C(NCCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccc(Cl)cc1 8983327 ZVAKQLOLNSERGB-UHFFFAOYSA-N 470.378 2.646 0 40 JFAB Cc1ccc(CN2C(=O)NC(=O)[C@]3(Cc4c(nc5ccccn5c4=O)N4CCCCC[C@@H]43)C2=O)cc1 9317664 OVTYLAWZUJAHIO-NFQMXDRXSA-N 485.544 2.573 0 40 JFAB CN(C)S(=O)(=O)c1ccc(NC(=O)CNc2ccccc2C(=O)NCCc2ccccc2)cc1 9439678 BEYNKHFQJLEULG-UHFFFAOYSA-N 480.590 2.960 0 40 JFAB O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)Nc1ccccc1C(=O)Nc1ccc(F)cc1 9603649 DQZVNHXLDXGXIA-UHFFFAOYSA-N 498.536 2.663 0 40 JFAB C[C@@H]1CCC[C@H](NC(=O)COC(=O)CNS(=O)(=O)c2c(Cl)cccc2Cl)[C@@H]1C 9630836 ZDULLTYQMYILJO-JMSVASOKSA-N 451.372 2.756 0 40 JFAB COc1ccc(CC[C@@]2(C)NC(=O)N(CC(=O)N3c4ccccc4NC(=O)C[C@H]3C)C2=O)cc1 9669560 BWLWOFXSOWJTKH-PUAOIOHZSA-N 464.522 2.702 0 40 JFAB Cc1ccc(CNC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2ccc(F)cc2)cc1 9743735 QKTVVPBPPIEZFB-FQEVSTJZSA-N 461.559 2.500 0 40 JFAB Cn1ccnc1SCC(=O)Nc1ccc(C(=O)NCCc2ccc3c(c2)OCCO3)cc1 9865134 UBYWKRPCTPKLGT-UHFFFAOYSA-N 452.536 2.895 0 40 JFAB NC(=O)c1ccsc1NC(=O)CSc1ccc(S(=O)(=O)N2CCCCCC2)cn1 9865634 RVDYGPYPWJCRJF-UHFFFAOYSA-N 454.599 2.538 0 40 JFAB Cn1nnnc1SCC(=O)Nc1ccc(C(=O)NCc2ccccc2CN2CCCCC2)cc1 9951264 IWHPFUMAVZWFSP-UHFFFAOYSA-N 479.610 2.857 0 40 JFAB C[C@@H]1CCc2c(sc(NC(=O)[C@H]3CCCN3S(=O)(=O)c3cccs3)c2C(N)=O)C1 10186986 QCDBNEWZPUIFGP-DGCLKSJQSA-N 453.611 2.825 0 40 JFAB COCCN(CC(=O)Nc1cccc(C)c1C)S(=O)(=O)c1ccc(OC)c(NC(C)=O)c1 10666227 FLDIQBCXPWFTRB-UHFFFAOYSA-N 463.556 2.546 0 40 JFAB Cc1ccc(C(=O)O[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCCCC1 11336326 BWAIMXMMAKYRPZ-QGZVFWFLSA-N 488.562 2.760 0 40 JFAB O=C(NCc1ccc(N2CCOCC2)nc1)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 12172642 JEDHUENBORAAJW-UHFFFAOYSA-N 492.601 2.595 0 40 JFAB C[C@@H](C(=O)NC(C)(C)C)N(C(=O)C[S@](=O)CC(=O)Nc1ccc(F)cc1)c1ccccc1 12708692 YJWNMCAMQTTZML-KNTRGWTASA-N 461.559 2.849 0 40 JFAB CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)OCc1noc(-c2ccc(F)cc2)n1 12768324 IIFUVTLRDLBDAZ-FQEVSTJZSA-N 491.497 2.693 0 40 JFAB CC(=O)N1CCC(NC(=O)C2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)CC1 12783817 AJHLZHINZKLWSM-UHFFFAOYSA-N 462.399 2.521 0 40 JFAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)[C@@H]3CC(=O)Nc4ccccc43)CC2)c1C 12786785 UKYSIMYGRYXEGY-HXUWFJFHSA-N 455.580 2.879 0 40 JFAB COc1cc2c(c3oc(=O)c(CCC(=O)N[C@@H]4C=CS(=O)(=O)C4)c(C)c13)CCC(C)(C)O2 12893102 IDHQOYBKXFUWFT-CQSZACIVSA-N 461.536 2.573 0 40 JFAB biogenic CCOC(=O)C1=C(COC(=O)c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)NC(=O)NC1 12979112 OMZCDYIZTNHWHJ-UHFFFAOYSA-N 464.453 2.965 0 40 JFAB O=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 13096730 BEKYUYHKKWYAFQ-BGYRXZFFSA-N 459.568 2.531 0 40 JFAB O=C(CN1CCN(C(=O)c2ccccc2)CC1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl 13117045 WHZHQISQWRSMRB-UHFFFAOYSA-N 491.013 2.521 0 40 JFAB CSCC[C@H](NC(=O)c1ccc(N2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)cc1)C(=O)O 13591588 PQJCYTAZRGXOTE-OALUTQOASA-N 453.520 2.516 0 40 JFAB COc1ccccc1Oc1c(C)oc2cc(OCC(=O)N[C@@H]3C=CS(=O)(=O)C3)ccc2c1=O 13727168 QFMVNCKJKDUXPZ-OAHLLOKOSA-N 471.487 2.708 0 40 JFAB C[C@H](OC[C@@H](O)CN1CCN(S(=O)(=O)c2cccc(F)c2)CC1)c1ccc(Cl)cc1 14200867 ZDYHUAWDWKAAFB-JXFKEZNVSA-N 456.967 2.924 0 40 JFAB C[C@@H](OC(=O)C[C@@H](NC(=O)c1ccccc1)c1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 15041593 RGMIEGUJKWVDGY-VGOFRKELSA-N 495.557 2.766 0 40 JFAB COCCn1nnnc1[C@@H](c1cc2cc(C)ccc2[nH]c1=O)N1CCN(C2CCCCC2)CC1 19220885 MCHLLLLYOAWVMO-HSZRJFAPSA-N 465.602 2.509 0 40 JFAB COC(=O)c1ccc(Cl)c(NC(=O)CN(c2ccc(OC)cc2OC)S(C)(=O)=O)c1 19856817 CPBZZWICAQIDGZ-UHFFFAOYSA-N 456.904 2.549 0 40 JFAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCOCC2)c2ccc(C)c(C)c2)cc1 19943116 SBYXUNAEXJMUKL-UHFFFAOYSA-N 459.612 2.646 0 40 JFAB CN(Cc1cccc(F)c1)C(=O)CSc1nc(C2CC2)nc2c1c(=O)[nH]c(=O)n2C1CC1 23562160 UIPYZDHFLVAZRR-UHFFFAOYSA-N 455.515 2.582 0 40 JFAB COc1ccc(CN(C(=O)c2nc(SC)ncc2Br)[C@H]2CCS(=O)(=O)C2)cc1 27742579 VDANKUJSAURDGR-ZDUSSCGKSA-N 486.413 2.799 0 40 JFAB COc1ccccc1OCCNC(=O)CSc1nnc(N2CCOCC2)n1-c1ccc(C)cc1 27926117 MOZUMXHRFFWLSL-UHFFFAOYSA-N 483.594 2.708 0 40 JFAB Cc1ccc([C@@H](CN2CCOCC2)NC(=O)c2cccc(S(=O)(=O)NC(C)(C)C)c2)cc1 32781554 HJELTEZORAOPGP-JOCHJYFZSA-N 459.612 2.875 0 40 JFAB COc1ccc(NC(=O)c2ccc3nn(CC(=O)Nc4ccc(C(C)=O)cc4)c(=O)n3c2)cc1 44169877 GUUBVTIBEXCPHK-UHFFFAOYSA-N 459.462 2.598 0 40 JFAB CCOc1ccc([C@H]2NC(=O)NC(CN3CCN(c4ccccc4F)CC3)=C2C(=O)OC)cc1 57415406 LGXCEROHMBHZGW-HSZRJFAPSA-N 468.529 2.828 0 40 JFAB CCOc1ccccc1[C@H]1NC(=O)NC(CN2CCN(c3cccc(C)c3)CC2)=C1C(=O)OC 57415726 NINSVVIOUNSISP-XMMPIXPASA-N 464.566 2.997 0 40 JFAB CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C[C@@H]1CCCO1 57641811 IIPOXJJHARQFLZ-UGKGYDQZSA-N 482.585 2.827 0 40 JFAB Cc1nc(-c2cccnc2)[nH]c(=O)c1CCC(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 58162148 YYJNKAZXBHQERB-UHFFFAOYSA-N 472.471 2.836 0 40 JFAB Cc1ccc(F)cc1-n1ccn(CC(=O)Nc2ccc(Br)cc2F)c(=O)c1=O 67320285 BQQUHQHOLPJRGG-UHFFFAOYSA-N 450.239 2.987 0 40 JFAB CC1(C)Cc2cccc(OCCNC(=O)c3cc(S(N)(=O)=O)c(Br)s3)c2O1 69487015 GMSJQSYWSFKQPI-UHFFFAOYSA-N 475.386 2.680 0 40 JFAB CC(=O)N1CCCC[C@@H]1[C@@H](NC(=O)C(=O)Nc1ccc(Cl)cc1)c1nc(C)c(CCO)s1 84671568 HHYDUSZCMDBBAV-IEBWSBKVSA-N 479.002 2.837 0 40 JFAB Cc1n[nH]c(C)c1S(=O)(=O)N1CCCN(c2nc(C(F)(F)F)nc3ccccc23)CC1 95541049 KQNNLSFIWCTDRS-UHFFFAOYSA-N 454.478 2.890 0 40 JFAB CCCC1(CCC)NC(=O)N(CC(=O)NCCN2C(=O)S/C(=C/c3ccccc3)C2=O)C1=O 96585707 KLENCPHVMUFWHE-SAPNQHFASA-N 472.567 2.730 0 40 JFAB O=C1[C@H]2N=NN(Cc3nc(-c4ccc5c(c4)OCO5)no3)[C@@H]2C(=O)N1c1ccc(F)c(Cl)c1 101262691 ZYKXQBDURDNIMP-IRXDYDNUSA-N 470.804 2.751 0 40 JFAB Cc1ccc(N2C(=O)C[C@@H](N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)C2=O)c(C)c1 102988112 RRTHMVYUHQMDFV-HXUWFJFHSA-N 461.971 2.595 0 40 JFAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 222972599 YIWUIVWRQASBAY-SFHVURJKSA-N 463.575 2.925 0 40 JFAB O=C(NCCc1ccccc1)[C@H]1CN(C(=O)c2cnc3sccn3c2=O)c2ccccc2O1 223035465 AIMFBQVMGAXVJT-HXUWFJFHSA-N 460.515 2.523 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 223607831 FHRIQGFQTIJTIY-IBGZPJMESA-N 459.612 2.877 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCCCN1CCc2ccccc21 224031177 BCIAEXMDDBSTMM-UHFFFAOYSA-N 471.623 2.981 0 40 JFAB CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 224064771 JQNDKVLKNNGSTP-KRWDZBQOSA-N 466.003 2.702 0 40 JFAB Cc1nccn1-c1cccc([C@@H]2CCCN2C(=O)c2cccc(NC(=O)CN3CCOCC3)c2)n1 257235169 GWTATVMDUVCNAM-QHCPKHFHSA-N 474.565 2.824 0 40 JFAB CC[C@H](C)NS(=O)(=O)c1ccc(OCC(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1 408597483 WXGKQPPEKZDCAG-CLNPQZTCSA-N 471.623 3.000 0 40 JFAB O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1)NCCN1CCOCC1 408620778 LYFBAGIQDQCLOL-UHFFFAOYSA-N 486.421 2.633 0 40 JFAB CCOC(=O)[C@@](NC(=O)NCCc1ccc(OC)c(OC)c1)(OCC(F)(F)F)C(F)(F)F 4208159 QQPMGCNVOFSYAF-QGZVFWFLSA-N 476.370 2.946 0 40 JFAB CCOC(=O)CN(C(=O)CSc1nnc(Cn2nnc3ccccc32)o1)c1ccccc1 6546453 GNOXHPIZHWZXFR-UHFFFAOYSA-N 452.496 2.551 0 40 JFAB Cc1cccc(NC(=O)CNC(=O)CCNS(=O)(=O)c2ccccc2C(F)(F)F)c1C 8704607 MYMUCONTNKGIQQ-UHFFFAOYSA-N 457.474 2.746 0 40 JFAB Cc1nn(CC(=O)N[C@H](Cc2ccccc2)c2ccccc2)c(C)c1S(=O)(=O)N1CCOCC1 8746234 GCMUDSBIRJERST-HSZRJFAPSA-N 482.606 2.621 0 40 JFAB CCc1cccc(CC)c1-n1c(SCC(=O)N[C@H]2CCS(=O)(=O)C2)nnc1-c1cccnc1 9126325 QIGUJNBENXVYGI-IBGZPJMESA-N 485.635 2.850 0 40 JFAB C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)N1CCC(n3c(=O)[nH]c4ccccc43)CC1)C2=O 9513628 OHDBSODGOABWHF-LMKMVOKYSA-N 467.570 2.630 0 40 JFAB CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)Nc2cc(OC)ccc2OC)c2ccccc21 9519580 AYIUURFNZOIPLI-UHFFFAOYSA-N 487.578 2.939 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cccc(Br)c1 9666586 IBGNVDQKOIDDMN-UHFFFAOYSA-N 455.330 2.731 0 40 JFAB COC(=O)c1c(NC(=O)CCS(=O)(=O)c2ccc(F)cc2)sc2c1CCN(C(=O)OC)C2 9762039 SOHWRUWCPDKXSW-UHFFFAOYSA-N 484.527 2.601 0 40 JFAB Cc1ccc(C(=O)NN2C(=O)N[C@](C)(CCc3ccccc3)C2=O)cc1S(=O)(=O)N1CCCCC1 9782159 QAYSOPJKKXUSRT-RUZDIDTESA-N 498.605 2.758 0 40 JFAB COc1ccc(-n2c(C)c(C)n3c4c(=O)n(CC(=O)OCc5ccccc5)c(=O)n(C)c4nc23)cc1 9829482 PDYPMOUDFPXTPK-UHFFFAOYSA-N 487.516 2.507 0 40 JFAB Cc1ccc(-n2nnnc2SCC(=O)N(Cc2cccs2)[C@@H]2CCS(=O)(=O)C2)cc1C 9876170 FKBKWPMXRKIQSY-QGZVFWFLSA-N 477.637 2.649 0 40 JFAB CCS(=O)(=O)c1ccc(N2CCC(N[C@H]3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)cc1 9906759 IBZQDRLDPINSMG-NRFANRHFSA-N 459.543 2.510 0 40 JFAB CCOC(=O)c1cc(Cl)c(OCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)c(Cl)c1 11392833 UHZOIDBBXJFZNJ-UHFFFAOYSA-N 472.325 2.530 0 40 JFAB Cc1ccc(C(=O)OCC(=O)N[C@@H](C)c2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCCCC1 11397006 LTIDLTKGGJYKRG-KRWDZBQOSA-N 488.562 2.933 0 40 JFAB O=C1N[C@](NS(=O)(=O)c2ccc(Cl)cc2)(C(F)(F)F)C(=O)N1c1ccc(F)cc1 12374507 BLHSLAGLTYMYOT-OAHLLOKOSA-N 451.785 2.772 0 40 JFAB CN(C)S(=O)(=O)c1ccccc1CNC(=O)Cn1c(-c2cscn2)nc2ccccc21 12629235 TWTRAJNABBJTGD-UHFFFAOYSA-N 455.565 2.727 0 40 JFAB O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)N[C@H]1CCCc2ccccc21 12637168 JHTYROLEXWTJTP-FQEVSTJZSA-N 492.981 2.712 0 40 JFAB C[C@H](Sc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1)C(=O)Nc1ccc2c(c1)CCC2 12643404 UJQZORZRRAVGHD-INIZCTEOSA-N 460.625 2.626 0 40 JFAB COc1ccc(C(=O)N(C)Cc2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2C)cc1Br 12983263 UPQPCALRPRBJCI-OAHLLOKOSA-N 470.389 2.903 0 40 JFAB CCn1c(CN(C)CC(=O)Nc2cccc(C)c2C)nc2cc(S(=O)(=O)N(C)C)ccc21 13059111 IHFOZINQKUPXOC-UHFFFAOYSA-N 457.600 2.994 0 40 JFAB COC(=O)c1c(NC(=O)COC(=O)CCN2C(=O)c3ccccc3C2=O)sc2c1CCCCC2 13075088 NAJAEMKUHJRYKQ-UHFFFAOYSA-N 484.530 2.972 0 40 JFAB Cc1sc2nc(SCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)n(C)c(=O)c2c1C 13426852 QDOWCBLTOPLVPF-INIZCTEOSA-N 470.576 2.997 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCc3cc4c(cc3C2)OCCCO4)cc1 13575209 JGPHRWHUKQOUQQ-UHFFFAOYSA-N 480.608 2.625 0 40 JFAB O=C(NCCc1c[nH]c2ccccc12)C1CCN(C(=O)Cc2n[nH]c(=O)c3ccccc23)CC1 13688671 NBZWKVBENZYUFV-UHFFFAOYSA-N 457.534 2.544 0 40 JFAB Cc1ccc(-c2nc(S(=O)(=O)c3ccc4c(c3)OCCO4)c(N3CCC(C(N)=O)CC3)o2)cc1 13722481 IRFXQDHJFKWLIA-UHFFFAOYSA-N 483.546 2.956 0 40 JFAB O=C(c1ccccc1-c1ncc(-c2ccccc2)o1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 14115343 ARACMSBDICPGNO-LJQANCHMSA-N 451.548 2.954 0 40 JFAB O=C1CN(C(=O)CSc2nnc(COc3ccc(Cl)cc3)o2)C2(CCCCC2)C(=O)N1 14183805 SIFGKDXIEPMFHI-UHFFFAOYSA-N 464.931 2.582 0 40 JFAB Cc1ccc(NC(=O)COn2nnc3ccc(Cl)cc32)cc1S(=O)(=O)N1CCCCC1 14352134 CUUDSLCVEAUHOG-UHFFFAOYSA-N 463.947 2.635 0 40 JFAB Cc1ccc(OCC(=O)NCC(=O)OCc2cc(=O)n3nc(C4CCCCC4)sc3n2)cc1 15733917 MCKMSGGTOCVHCM-UHFFFAOYSA-N 470.551 2.746 0 40 JFAB O=C(NCCCCCCNC(=O)NC[C@@H]1COc2ccccc2O1)NC[C@@H]1COc2ccccc2O1 16524967 WPNLZBOXMJJXLF-WOJBJXKFSA-N 498.580 2.825 0 40 JFAB CCN(CC)CCNC(=O)c1c(O)[nH]c2c(Br)cc(Br)cc2c1=O 17027260 FPCITDKGVDOFDX-UHFFFAOYSA-N 461.154 2.830 0 40 JFAB Cc1cc(Br)ccc1NC(=O)CNC(=O)c1cccc(S(=O)(=O)NC2CC2)c1 17958739 ZLZOINBPHZRXRR-UHFFFAOYSA-N 466.357 2.567 0 40 JFAB CN(C[C@@H]1COc2ccccc2O1)C(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1 18004791 SJCILWVWBFCJAN-QGZVFWFLSA-N 494.529 2.569 0 40 JFAB COc1cccc(CN2CCN(CC(=O)Nc3sc4c(c3C(N)=O)CC[C@@H](C)C4)CC2)c1 20568838 SAGXNVQXOPSZOG-MRXNPFEDSA-N 456.612 2.737 0 40 JFAB CC(C)(C)NC(=O)CN1CCCN(CC(=O)Nc2ccccc2C(=O)c2ccccc2)CC1 22816760 DLOCFIGEVWJXEN-UHFFFAOYSA-N 450.583 2.779 0 40 JFAB COc1ccc(C(=O)NCCNC(=O)c2ccco2)cc1S(=O)(=O)Nc1ccc(C)cc1 23041642 JQTUBOANJKALOI-UHFFFAOYSA-N 457.508 2.557 0 40 JFAB O=C(/C=C/c1cc(Cl)c2c(c1)OCO2)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 25188874 PYWWJMVUBZZCEY-XJDXJNMNSA-N 456.882 2.593 0 40 JFAB Cc1ccc(-c2noc(CN3CCN(C(=O)c4ccc(=O)n(Cc5ccccc5)n4)CC3)n2)cc1 32891441 XVMCGTZPNZWQLP-UHFFFAOYSA-N 470.533 2.608 0 40 JFAB Cc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)S(C)(=O)=O 32894603 PKIGCLQLYYQMEJ-UHFFFAOYSA-N 479.624 2.964 0 40 JFAB COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)C[C@]3(O)OC[C@@]4(C)O[C@@]5(OC)CC[C@](C)([C@@H]1C2)[C@@]34O5 36378992 UEVWVMGTABEFID-MSMNKJDQSA-N 488.533 2.751 0 40 JFAB biogenic,in-vitro CCCCCn1c(N2CCN(Cc3ccc(Br)cc3)CC2)nc2c1c(=O)[nH]c(=O)n2C 56952439 YWGDUUYDGSHVGT-UHFFFAOYSA-N 489.418 2.698 0 40 JFAB CCCC[C@H](NC(=O)CCn1c(=O)[nH]c(=O)c2ccccc21)C(=O)Nc1cccc(N2CCCC2)c1 68834279 ROJZTLYYRXJIEH-QFIPXVFZSA-N 491.592 2.994 0 40 JFAB COc1cc2c(cc1OC)CC(=O)N(CC(=O)NC1CCN(Cc3ccc(F)cc3)CC1)C=C2 96231176 UWVWYHKWEPJMGG-UHFFFAOYSA-N 467.541 2.979 0 40 JFAB CCCC[C@@H](C(=O)OCC(=O)Nc1ccc(F)cc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O 100399363 RFXGNCVBAWVNHX-CCMMITDPSA-N 454.498 2.919 0 40 JFAB O=C(COC(=O)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)/N=c1\sccn1Cc1ccccc1Cl 103126026 GLTOSTQYDYFLMI-BHJUNGBRSA-N 489.981 2.787 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 223184531 XIKXYYICTUKAIC-HXUWFJFHSA-N 466.003 2.822 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 223390460 KLCVOZFNNXSRBT-FQEVSTJZSA-N 496.029 2.976 0 40 JFAB CCCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(C)(=O)=O 223539372 GUXCODCURWIGDK-XMMPIXPASA-N 489.638 2.963 0 40 JFAB C[C@@H](C(=O)NCc1ccc(CN2CCOCC2)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O 224556151 HXLCJSHLPUPPQH-KRWDZBQOSA-N 466.003 2.643 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 224680390 PEMHELXTAKELGK-IBGZPJMESA-N 475.611 2.713 0 40 JFAB Cn1c(=O)sc2cc(NC(=O)CN(c3ccccc3Br)S(C)(=O)=O)ccc21 225029945 PWZIYQBHDYRFPU-UHFFFAOYSA-N 470.370 2.767 0 40 JFAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2[C@@H]2NC(=O)[C@@H]([C@H]3SC(=O)NC3=O)S2)cc1 245228688 CLOVYWLAWYKJIL-OOSNJVJTSA-N 468.560 2.713 0 40 JFAB Cn1c(=O)oc2cc(NC(=O)CN3CC[C@]4(CCCO4)[C@H](OCc4ccccc4)C3)ccc21 257205832 BATUMDGAGIWCJF-RCZVLFRGSA-N 451.523 2.910 0 40 JFAB O=C(N1CC[C@@](O)(CN2CCN(c3ccccc3)CC2)C1)C1(c2cccc(F)c2)CCOCC1 257308978 TYZHIDVMWLEFQL-AREMUKBSSA-N 467.585 2.660 0 40 JFAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NC[C@H]3CCCO3)cc2)cc1Cl 408562029 XCMJGYHFSANWOU-MRXNPFEDSA-N 454.932 2.823 0 40 JFAB CCc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)NCCCN3CCOCC3)CC2=O)cc1 408614655 FZMDZLDOZMCKCZ-NRFANRHFSA-N 478.593 2.693 0 40 JFAB CCc1cccc(CC)c1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(C)cc2)C1 408657824 PKXOCRXBNRBIAD-FQEVSTJZSA-N 451.523 2.795 0 40 JFAB COC(=O)c1cccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccccc3)n2C)c1 409135374 UQVAMCXCKKSAJJ-CQSZACIVSA-N 453.524 2.824 0 40 JFAB COc1cc(CN2CC[C@H](O)[C@@](O)(COc3cc(C)cc(C)c3)C2)ccc1OCCn1cccn1 585285972 GBZVDOQOPREPAI-SVBPBHIXSA-N 481.593 2.964 0 40 JFAB COCC(=O)N1CCN(C[C@]2(O)CC[C@@H](C(C)(C)C)CC2)C[C@@](O)(COc2cccc(F)c2F)C1 585287340 MTMHNDRKDMLFLO-YZYNAAERSA-N 498.611 2.833 0 40 JFAB COc1ccc([C@@H](CC(=O)NCCc2nc(-c3ccccn3)no2)c2oc(C)cc(=O)c2O)cc1 1547139203 NBHQGZSMEPQGSX-GOSISDBHSA-N 476.489 2.988 0 40 JFAB biogenic O=C(CSc1ncc(S(=O)(=O)c2ccccc2)c(O)n1)Nc1ccc2c(c1)OCCO2 2692096 AWXQFRCKFNTLBJ-UHFFFAOYSA-N 459.505 2.517 0 40 JFAB COc1ccc(C(=O)COC(=O)c2cc(S(=O)(=O)NCc3ccccc3)ccc2O)cc1 3310651 HJZBKQSHTBVMPU-UHFFFAOYSA-N 455.488 2.919 0 40 JFAB COc1cc(NC(=S)N[C@H]2CO[C@@H]3[C@@H](Nc4nccc(C(C)(C)C)n4)CO[C@H]23)cc(OC)c1 5398564 RIEBGPHUZPLVIU-RAUXBKROSA-N 473.599 2.725 0 40 JFAB biogenic,in-vitro COc1ccccc1N1CCN(C(=O)CCCn2c(=S)[nH]c3cc4c(cc3c2=O)OCO4)CC1 8661805 VAZONSUQVXGRES-UHFFFAOYSA-N 482.562 2.925 0 40 JFAB CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)cc1 8754169 ARYUOKFIGFEGMH-LBPRGKRZSA-N 454.508 2.855 0 40 JFAB Cc1ccc(O)c(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)[nH]n2)c1 8845326 NUXJHALTZSTKQG-UHFFFAOYSA-N 450.480 2.934 0 40 JFAB O=C(CNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1)Nc1ccc(F)c(Cl)c1 9051483 QLERLQXLSFBTMG-AWEZNQCLSA-N 453.923 2.635 0 40 JFAB C[C@H](Sc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2o1)C(=O)N1CCc2ccccc21 9415720 JMGWXMOFZGMKTF-HNNXBMFYSA-N 473.576 2.919 0 40 JFAB O=C(CNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)Nc1cccc(F)c1 9485674 BLTDPZVOBSDGQX-AWEZNQCLSA-N 453.923 2.635 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCCOc1ccc(C(C)=O)cc1 9631749 MTYKKKRITTWFHZ-UHFFFAOYSA-N 476.551 2.716 0 40 JFAB CCCCn1c(Cn2nnc(-c3ccccc3)n2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9643039 VDRGPHUNPUPZQN-UHFFFAOYSA-N 481.582 2.559 0 40 JFAB CCS(=O)(=O)c1ccc(-c2ccc(NS(=O)(=O)c3ccc4c(c3)CCN4C(C)=O)cc2)nn1 9650665 ZWMPUGMPWKDDNF-UHFFFAOYSA-N 486.575 2.647 0 40 JFAB COc1ccc(CC(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)cc1OC 9661962 BTZSDFCHIHFSAQ-UHFFFAOYSA-N 490.578 2.911 0 40 JFAB CCOC(=O)C1=C(COC(=O)c2ccc(N3CCCC3=O)cc2)NC(=O)N[C@@H]1c1ccccc1 9728374 GIBUKSGDMXYBLI-JOCHJYFZSA-N 463.490 2.842 0 40 JFAB Cc1cc(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)NCc2cccs2)ccc1F 9748359 GVFKDBSKUIHYGQ-INIZCTEOSA-N 467.588 2.562 0 40 JFAB O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2cccnc21)Nc1ccccc1C(F)(F)F 9969953 OPTQSBNFJSELNZ-UHFFFAOYSA-N 498.417 2.993 0 40 JFAB COC(=O)C1=C(CS(=O)(=O)c2ccc(Cl)cc2)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1 10273342 OBQVRLUWHOOIRT-LJQANCHMSA-N 480.926 2.612 0 40 JFAB CCn1c(SCC(=O)N(Cc2ccco2)[C@H]2CCS(=O)(=O)C2)nnc1-c1ccoc1C 11963584 DJDWYGBWHSHGCJ-HNNXBMFYSA-N 464.569 2.767 0 40 JFAB C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)OCC(=O)Nc1ccccc1SC(F)F)C2=O 12261053 MJROPNKPMFALHG-ODXCJYRJSA-N 455.483 2.984 0 40 JFAB CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)C[C@@H]2Sc3ccccc3NC2=O)cc1 12425562 NQVORVFFBQYCFW-KUHUBIRLSA-N 491.591 2.747 0 40 JFAB CC(=O)c1ccc(N2CCN(CC(=O)NCC(=O)Nc3c(C)cc(C)cc3C)CC2)c(F)c1 12556015 OOCCQXLJHPYYHZ-UHFFFAOYSA-N 454.546 2.830 0 40 JFAB CCn1cnc2c1c(=O)n(CC(=O)N(Cc1ccco1)CC(F)(F)F)c(=O)n2Cc1ccccc1 12559820 IMYYYPOXOICZTO-UHFFFAOYSA-N 489.454 2.612 0 40 JFAB C[C@@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)N(C)Cc1nc2ccccc2s1 12943008 HBDPDMMKQICTJD-INIZCTEOSA-N 474.608 2.776 0 40 JFAB CCOc1ccc(OCCCC(=O)N2CCN(S(=O)(=O)c3cc(C(=O)O)cs3)CC2)cc1 12992947 PRTCRCBGKLFBCH-UHFFFAOYSA-N 482.580 2.537 0 40 JFAB CC[C@@H](C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1ccccc1C 13151041 FLPMEMQZSCISCD-NRFANRHFSA-N 469.563 2.995 0 40 JFAB COc1ccc(C(=O)OCC(=O)c2ccc(Br)s2)cc1S(=O)(=O)NC1CC1 13984520 QSWWATKFDGRDDS-UHFFFAOYSA-N 474.354 3.000 0 40 JFAB Cc1nc2nc(=S)[nH]n2c(C)c1CCC(=O)NC[C@H](c1ccc(F)cc1)N1CCOCC1 14237492 UUASWGRHIWYYAI-LJQANCHMSA-N 458.563 2.665 0 40 JFAB COc1ccc(C(=O)N[C@@H](C)c2ccc(Br)cc2)cc1S(=O)(=O)N1CCOCC1 15621345 ISUQMYKLWSANON-AWEZNQCLSA-N 483.384 2.970 0 40 JFAB CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)Cn1c(S)nnc1-c1ccc(OC)cc1 18099365 WFYAMQTZSHUXJF-UHFFFAOYSA-N 450.524 2.528 0 40 JFAB O=C(COc1ccc(I)cc1)NCc1ccc(CN2CCOCC2)cc1 18217181 UKHMLLDTCZUSEK-UHFFFAOYSA-N 466.319 2.819 0 40 JFAB COC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OCC(=O)NN=Cc2ccc(SC)cc2)c(OC)c1 22818904 GBCQKAMLUZGLMW-QFIPXVFZSA-N 498.561 2.747 0 40 JFAB COc1ccc(OCCN2CCN(C(=O)c3ccc(Cl)c(S(=O)(=O)NC4CC4)c3)CC2)cc1 23641574 UKCPHZHSWVCRGF-UHFFFAOYSA-N 494.013 2.626 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(N4CCOCC4)cc3)C2)cc1 27632954 WKDGZKZHCGCPOL-GOSISDBHSA-N 459.568 2.571 0 40 JFAB Cc1cccc(C)c1NC(=O)CN(C)C(=O)COC(=O)c1ccc(CNC(=O)NC(C)C)cc1 27832328 JESOSSLDJVXRJB-UHFFFAOYSA-N 468.554 2.765 0 40 JFAB CCn1c(N2CCN(C(=O)c3c(F)cccc3Cl)CC2)nc2cc3c(cc2c1=O)OCCO3 28555693 XPWYXGBJUQLTIO-UHFFFAOYSA-N 472.904 2.943 0 40 JFAB CCCn1c(N2CCN(C(=O)c3ccc(OCC)c(OCC)c3)CC2)nc2c(C)nn(C)c2c1=O 28557083 NOFIGGYLYYXCTB-UHFFFAOYSA-N 482.585 2.608 0 40 JFAB CC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3cc(Cl)c4c(c3)OCCO4)CC2)c1 29593972 IHIMHUAAFCDUIX-UHFFFAOYSA-N 450.944 2.820 0 40 JFAB O=C(NCc1cccs1)C(=O)NC[C@@H](c1ccco1)N1CCN(c2ccc(F)cc2)CC1 56945520 DRLVJOFGGBJOMX-FQEVSTJZSA-N 456.543 2.776 0 40 JFAB CCn1cc(C(=O)n2nc(C)cc2C)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1 57478121 LCUVRSGVFUCRLZ-UHFFFAOYSA-N 470.599 2.533 0 40 JFAB CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C[C@@H]1CCCO1 57641813 IIPOXJJHARQFLZ-SIKLNZKXSA-N 482.585 2.827 0 40 JFAB CCOc1ccc2[nH]c(=O)c(CN(CCCO)Cc3nnnn3CCc3ccccc3)cc2c1 57643141 FOHQDOCEPOIJMF-UHFFFAOYSA-N 462.554 2.541 0 40 JFAB CCOC(=O)C1CCN(C(=O)Cn2c(=O)cc(-c3nc(-c4ccccn4)no3)c3ccccc32)CC1 67318577 NALKSLXHPLUVSQ-UHFFFAOYSA-N 487.516 2.915 0 40 JFAB CCCCN(C)C(=O)c1cn(CC)nc1S(=O)(=O)N1CCN(c2cccc(C)c2C)CC1 67338205 ONOUDWCSUCOKQS-UHFFFAOYSA-N 461.632 2.903 0 40 JFAB CCS(=O)(=O)Nc1ccccc1C1=NN(S(=O)(=O)CC)[C@H](c2ccc(OC)cc2)C1 72314513 UZJYNKTYHYAYAD-FQEVSTJZSA-N 451.570 2.958 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)/C=C\c1ccc(Br)o1 96557096 KPZJSGFSNXGANS-CLTKARDFSA-N 471.329 2.724 0 40 JFAB O=C(COC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C1=O)Nc1ccccc1 100399320 JHUCDCNAHWRACC-MBZBAWEWSA-N 470.525 2.833 0 40 JFAB COc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4cc(Cl)ccc4C)[C@@H]3C2=O)cc1OC 101169916 AIEVSUWFRIXRAC-OALUTQOASA-N 457.874 2.598 0 40 JFAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)CC23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)c1 103445164 XLPJDLZNRHXIQC-RDNZODCXSA-N 478.611 2.920 0 40 JFAB COc1ccccc1N1C[C@]23C=C[C@@H](O2)[C@@H](C(=O)Nc2cc(OC)c(OC)c(OC)c2)[C@@H]3C1=O 108234220 XBRPBPYANVCKKZ-GIMAVKCBSA-N 466.490 2.646 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 223563736 IIKGJTXKUDPJDF-KRWDZBQOSA-N 466.003 2.968 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 224248192 IAJSEVOPPDJBII-OAQYLSRUSA-N 463.575 2.844 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 225034859 YAHTVYYXCQSDDZ-KRWDZBQOSA-N 496.029 2.913 0 40 JFAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 225084909 DWPOZYMPQSYYRA-RBUKOAKNSA-N 485.606 2.862 0 40 JFAB COC(=O)[C@]1(CCSC)N[C@H](c2ccc(OC)cc2OC)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 245230311 OZRQGFYSBQVKDI-FBROZUCGSA-N 484.574 2.819 0 40 JFAB C[C@H](O)CNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cccc(C(F)(F)F)c3)cc2)C1 408615944 URNZGAHSGJBRLD-GJZGRUSLSA-N 479.455 2.573 0 40 JFAB CCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(OCC)cc3)CC2=O)cc1 408655779 MEOFENRGHVCDIN-KRWDZBQOSA-N 454.479 2.797 0 40 JFAB CCS(=O)(=O)N(CC(=O)NCCSCc1cccc(C)c1)c1ccc2c(c1)OCO2 408705902 PWXVVQUYRQSANF-UHFFFAOYSA-N 450.582 2.929 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)OCC)cc4)o3)c(=O)n2C1 408996310 CYUSESWOIOJHCO-NDENLUEZSA-N 466.515 2.646 0 40 JFAB O=C(O)c1ccc(CN2CCO[C@](COc3ccc(Cl)cc3)(CC(=O)N3CCOCC3)C2)cc1 585271321 GCAIUMMIUXYKMO-RUZDIDTESA-N 488.968 2.937 0 40 JFAB O=C(NCc1nnc2ccc(C(F)(F)F)cn12)NCc1nnc2ccc(C(F)(F)F)cn12 637431237 XVDDEWYTZWZFFU-UHFFFAOYSA-N 458.326 2.809 0 40 JFAB COc1c(C)cnc(CN2CCC(N(C)C(=O)c3cccc(-c4nc(=O)o[nH]4)c3)CC2)c1C 1628214318 KMCIANLLHRZMBU-UHFFFAOYSA-N 451.527 2.787 0 40 JFAB COc1ccc(-n2c(SCC(=O)N3CCOCC3)nc3c([nH]c4ccccc43)c2=O)cc1 2720758 NDELELKYHLBCTL-UHFFFAOYSA-N 450.520 2.827 0 40 JFAB C[C@H](OC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)C(=O)NCc1ccc2c(c1)OCO2 3366015 YOESVKPYNFCKKA-KRWDZBQOSA-N 488.562 2.842 0 40 JFAB COc1ccc(-c2nc3scc(CCNS(=O)(=O)c4c(C)noc4C)n3n2)cc1OC 8601524 GJMSQYRJPMBUAK-UHFFFAOYSA-N 463.541 2.601 0 40 JFAB CC[C@H](C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1ccc(OC)cc1 8677443 XQELXUWLQACHHO-JOCHJYFZSA-N 485.562 2.695 0 40 JFAB COc1ccccc1OCCN1C(=O)[C@@]2(SC(NC(C)=O)=NN2C(C)=O)c2cc(C)ccc21 8843704 BZCSCBMBVBIVKG-QHCPKHFHSA-N 468.535 2.584 0 40 JFAB C[C@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nnc(Cc3cccs3)n2C2CC2)C1=O 8965645 IPGAJQYBMYTETA-JOCHJYFZSA-N 482.591 2.856 0 40 JFAB O=C(NCc1ccc(N2CCCC2=O)cc1)c1cccc(S(=O)(=O)NCc2ccco2)c1 8980878 LXWOAITZJCSNSS-UHFFFAOYSA-N 453.520 2.815 0 40 JFAB CCCCCN1C(=O)NC(=O)[C@@]2(Cc3c(nc4ccccn4c3=O)N3CCc4ccccc4[C@@H]32)C1=O 9167931 IHAIVOPSBUVWMQ-ZBLYBZFDSA-N 485.544 2.609 0 40 JFAB COc1cc(C(=O)N[C@@H]2C(=O)Nc3c(c(C)nn3C)[C@H]2c2cccc(F)c2)cc(OC)c1OC 9252710 RGSBWGXPVZMFKF-UXHICEINSA-N 468.485 2.776 0 40 JFAB COC(=O)[C@H](Cc1ccccc1)NC(=O)COC(=O)c1ccccc1NC(=O)c1ccco1 9337187 PEPMMMIZVKIODY-IBGZPJMESA-N 450.447 2.589 0 40 JFAB COc1ccc(C(=O)N(C)Cc2ccccc2N2CCOCC2)cc1S(=O)(=O)N1CCCC1 9379333 JKTAFONUCCHWCM-UHFFFAOYSA-N 473.595 2.589 0 40 JFAB O=C(Cc1csc(NS(=O)(=O)c2ccc(Cl)cc2)n1)NC[C@H](O)c1ccccc1 9421839 DXRTVFWAQUSEFB-KRWDZBQOSA-N 451.957 2.990 0 40 JFAB CCCOc1ccc(Cc2nn3c(=O)/c(=C\C4=Cc5ccccc5OC4)sc3nc2=O)cc1 9496700 GYPZTGBAGHYCIG-HYARGMPZSA-N 459.527 2.866 0 40 JFAB CCOc1cc2c(cc1CNC(=O)C1CCN(C3=NS(=O)(=O)c4ccccc43)CC1)O[C@@H](C)C2 9498165 RZEYNFUINGIBEV-INIZCTEOSA-N 483.590 2.886 0 40 JFAB CCCCCCn1c(COc2ccccc2F)nnc1SCC(=O)N[C@H]1CCS(=O)(=O)C1 9511197 GJSKLNPBJGBHAK-INIZCTEOSA-N 484.619 2.972 0 40 JFAB CCOc1ccc(CN(C)C(=O)CNC(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)cc1 9592953 FPUPBLXAARKHHY-UHFFFAOYSA-N 461.584 2.504 0 40 JFAB O=C(NCCOc1ccccc1F)N1CCN(S(=O)(=O)c2ccccc2Br)CC1 9683944 ZMRCUJIFHIWSHB-UHFFFAOYSA-N 486.363 2.683 0 40 JFAB COc1ccc(C(=O)NCC(=O)Nc2c(C)cccc2C)cc1S(=O)(=O)NCCc1ccccn1 9873957 CLQCEEYRFYRUGX-UHFFFAOYSA-N 496.589 2.597 0 40 JFAB Cc1nc(-c2ccc(CNC(=O)c3cc(S(N)(=O)=O)ccc3N3CCOCC3)s2)cs1 9920514 GGTQCTBQXXKKHZ-UHFFFAOYSA-N 478.621 2.594 0 40 JFAB O=C(CCc1ccc2c(c1)OCO2)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 10743451 UDJYICVQKZQJBV-UHFFFAOYSA-N 456.564 2.760 0 40 JFAB COCCn1cc(C(=O)N2CCN(C(=O)CC3CCCC3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 11666211 BCVBDRULHUGFSX-UHFFFAOYSA-N 491.592 2.650 0 40 JFAB O=C(CSc1nnc(N2CCCCC2)n1Cc1ccco1)NCC(=O)Nc1ccc(F)cc1 12215965 YJRWERKXIHVRLX-UHFFFAOYSA-N 472.546 2.896 0 40 JFAB O=C1C[C@H](c2ccc(OCCCCCOc3ccc([C@H]4CC(=O)NC4=O)cc3)cc2)C(=O)N1 12429115 AWTCEAFSXKGJBX-NHCUHLMSSA-N 450.491 2.575 0 40 JFAB biogenic C[C@@H]1CN(C(=O)COC(=O)c2cccc(S(=O)(=O)N(C)c3cccc(Cl)c3)c2)C[C@@H](C)O1 12641364 LZOPOWJINVPWSG-HZPDHXFCSA-N 480.970 2.958 0 40 JFAB COC(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)s1 12792383 UCECQDKVUAQVJE-UHFFFAOYSA-N 462.471 2.700 0 40 JFAB Cn1cc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Oc4ccccc4)cc3)CC2)cc1C(N)=O 12940638 JYWFUJWRSGBKLA-UHFFFAOYSA-N 482.562 2.956 0 40 JFAB Cc1ccc(-n2ncc3c(=O)n(CC(=O)Nc4sc5c(c4C(N)=O)CC[C@H](C)C5)cnc32)cc1 13148059 YIPRGYMBYKEAAF-AWEZNQCLSA-N 476.562 2.815 0 40 JFAB COCCn1nnnc1[C@H](c1ccc(OC)cc1)N1CCN(c2nc3ccccc3s2)CC1 13496342 TUMQJAFNXGMXCR-NRFANRHFSA-N 465.583 2.849 0 40 JFAB CCOc1ccc(N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)NC[C@H]4CCCO4)cc3)CC2=O)cc1 13517723 SNCICJXJOUHERS-DYESRHJHSA-N 487.578 2.534 0 40 JFAB Cc1nn(-c2ccccc2)c(C)c1CN(C)CC(=O)NN1C(=O)N[C@@](C)(CCc2ccccc2)C1=O 14092854 VXASJFREGVKVFZ-MHZLTWQESA-N 488.592 2.895 0 40 JFAB O=C(CSc1nnc(NC[C@@H]2CCCO2)s1)c1ccc(S(=O)(=O)N2CCCC2)cc1 14166105 PFSYLTAOOTZUOU-HNNXBMFYSA-N 468.626 2.889 0 40 JFAB CCn1c(SCC(=O)NN2C(=O)N[C@@](C)(CCc3ccccc3)C2=O)nnc1-c1ccoc1C 14169773 XBUSRNQCIWGPJG-QHCPKHFHSA-N 482.566 2.933 0 40 JFAB CCCCN1C(=O)[C@@H]2[C@@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O 16024811 FUUWESJRHWQYMX-FDGPYGQJSA-N 453.926 2.809 0 40 JFAB C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)[C@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)cc2)C1 16050406 TYVAMRYRGNHRDC-ROUUACIJSA-N 499.589 2.870 0 40 JFAB Cc1cc2cc(CN(CCN3CCOCC3)C(=S)NC[C@@H]3CCCO3)c(=O)[nH]c2cc1Cl 19823348 PPIKDWGRNRXFOW-IBGZPJMESA-N 479.046 2.678 0 40 JFAB COCCCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2cccc(C)c2)CC1 19867806 HMLSNGBSTOGZHM-UHFFFAOYSA-N 487.622 2.942 0 40 JFAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3cccc(Cl)c3)CC2)N[C@@H]1c1ccc(OC)cc1 20636946 DIWVLPSUNRJOQI-NHCUHLMSSA-N 470.957 2.877 0 40 JFAB C[C@H](OC(=O)CN1C(=O)N[C@@](C)(CCc2ccccc2)C1=O)C(=O)Nc1ccc(N(C)C)cc1 22104665 LCGPIIVAPGPGHG-GKVSMKOHSA-N 466.538 2.566 0 40 JFAB C[C@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)NN3C(=O)NC4(CCCCC4)C3=O)c2C1 22861378 IHQIRAIBBLBKGP-HNNXBMFYSA-N 464.522 2.802 0 40 JFAB Cc1cccc(N2CCN(C(=O)CN3CCN(CC(=O)Nc4c(C)cccc4C)CC3)CC2)c1 22922079 FFOVSJSZMPXIMA-UHFFFAOYSA-N 463.626 2.517 0 40 JFAB CC(C)(C)NC(=O)CN1CCN(Cc2nc(-c3cccc(N4CCCC4=O)c3)cs2)CC1 22935144 JLIKLUDATVLRJS-UHFFFAOYSA-N 455.628 2.969 0 40 JFAB CC(C)(C)c1cc(NC(=O)Cc2csc(NC(=O)C3CC3)n2)n([C@H]2CCS(=O)(=O)C2)n1 23056295 PUIFAJHXTUJDDL-AWEZNQCLSA-N 465.601 2.526 0 40 JFAB NC(=O)Cc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)cc1 24490686 FLRPYQUWTMPDHF-HNNXBMFYSA-N 480.384 2.516 0 40 JFAB COC(=O)COc1cccc(NS(=O)(=O)c2ccc(-n3ncc(Cl)c(Cl)c3=O)cc2)c1 24957355 RQCBBZPZGUCZEQ-UHFFFAOYSA-N 484.317 2.892 0 40 JFAB O=C(NCCN1CCN(C(=O)c2nc(-c3cccs3)n(-c3ccc(F)cc3)n2)CC1)c1ccco1 24973302 NSTNBXQGDMQUHP-UHFFFAOYSA-N 494.552 2.916 0 40 JFAB CSc1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1C(=O)N1CCOCC1 26117383 XJPKVRBGKCVWOJ-UHFFFAOYSA-N 479.599 2.531 0 40 JFAB CCOC(=O)[C@H]1CSCCN1C(=O)c1nn(-c2ccccc2C(F)(F)F)c(C)cc1=O 32902935 RHYNNVCZEYUGSZ-OAHLLOKOSA-N 455.458 2.680 0 40 JFAB CC1(C)OC[C@@H]([C@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]2OC(=O)CCCNC(=O)OCc2ccccc2)O1 35361004 WRZCTNADBXUVGP-OSTWSGHESA-N 479.526 2.633 0 40 JFAB biogenic COC(=O)CC[C@@H](NC(=O)N1CCc2nc[nH]c2[C@@H]1c1cccc(Cl)c1Cl)C(=O)OC 36569702 LMOIXKZXKSJUCB-KDOFPFPSSA-N 469.325 2.868 0 40 JFAB O=C(COc1cccc2cccnc12)Nn1ccc2c(nnc3c(-c4ccccc4)cnn32)c1=O 40388255 ZTNGMIIQQIXLHU-UHFFFAOYSA-N 463.457 2.804 0 40 JFAB C[C@@H](NC(=O)[C@H]1CN(S(C)(=O)=O)c2cc(C(C)(C)C)ccc2O1)c1ccc(S(C)(=O)=O)cc1 44857186 BICHILFMOTZUJG-QVKFZJNVSA-N 494.635 2.792 0 40 JFAB Cc1cc2nn(CC(=O)N[C@H]3CCc4ccccc43)c(=O)n2c(N2CCc3ccccc3C2)n1 57506062 RLCIORKAHLWBPJ-QFIPXVFZSA-N 454.534 2.566 0 40 JFAB O=C(CN1CCN(C(=O)c2oc3ccccc3c2CSc2nccc(=O)[nH]2)CC1)N1CCCCC1 62566727 WXIFCMJHLPNZGB-UHFFFAOYSA-N 495.605 2.579 0 40 JFAB COC(=O)/C=C/c1cc(OC)c(OC)c(S(=O)(=O)NCc2ccc(C(=O)N3CCCC3)cc2)c1 62580481 AZOAWVSFAXWBCU-DHZHZOJOSA-N 488.562 2.605 0 40 JFAB COc1ccccc1Cn1c(=O)c2sccc2n(CC(=O)Nc2ccc(NC(C)=O)cc2)c1=O 67205630 JYGDYSUOIHLASQ-UHFFFAOYSA-N 478.530 2.879 0 40 JFAB Cc1cc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(Br)cc3)c(O)n2)no1 71765049 BMQDOCZAPCQFIK-UHFFFAOYSA-N 485.341 2.805 0 40 JFAB CCOC(=O)c1cccc(NC(=O)CCc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)c1C 222638010 KJPKJMDFIQMUCW-UHFFFAOYSA-N 490.578 2.773 0 40 JFAB CN([C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccccc1)S(C)(=O)=O 223255151 VMFNAQOEZIBRTL-OAQYLSRUSA-N 479.624 2.823 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 223412242 FMSLCYMHYGXSOF-OAQYLSRUSA-N 493.601 2.934 0 40 JFAB COc1ccc(Cl)cc1N(CC(=O)NCC1(c2ccccc2)CCOCC1)S(C)(=O)=O 224265499 VUXSTXVTXJZXGS-UHFFFAOYSA-N 466.987 2.979 0 40 JFAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 224994031 FQSWISVFCMAABW-VQTJNVASSA-N 474.627 2.631 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1cccc2c1CCCC2 225023190 RGNHPDNFWABDMI-UHFFFAOYSA-N 460.552 2.612 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 225194082 PIIHKZPXYRDNBI-AWEZNQCLSA-N 472.394 2.923 0 40 JFAB O=C(N1CC[C@@](O)(CN2CCN(c3ccccc3)CC2)C1)C1(c2ccccc2F)CCOCC1 257343077 ZRKBLFPJZPQYQR-AREMUKBSSA-N 467.585 2.660 0 40 JFAB COC(=O)CN1C(=O)N/C(=C/c2cc(Cl)c(OCc3cccc(C(=O)O)c3)c(OC)c2)C1=O 408548677 KZGDGPSUIQMJPQ-LZYBPNLTSA-N 474.853 2.692 0 40 JFAB COC(=O)c1cc(NC(=O)COc2ccc(S(=O)(=O)NC(C)C)cc2Cl)cc(C(=O)OC)c1 408585205 XQHAGVJTTPQPPJ-UHFFFAOYSA-N 498.941 2.617 0 40 JFAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCN(c3ccccc3F)CC2)cc1Cl 408590965 IEYDLFLWQDGNSP-CQSZACIVSA-N 455.939 2.503 0 40 JFAB COc1ccc(OC)c(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)c2)c1 408662676 PEEANPLBWTWRIC-RTBURBONSA-N 464.474 2.955 0 40 JFAB COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(N(C)C)cc3)[C@@H]2c2ccc(OC)cc2)cc1 409059533 RXTWSFKMBGXAGJ-JWQCQUIFSA-O 473.553 2.786 0 40 JFAB CCOc1ccccc1N(CC(=O)N1CCC(C(N)=O)CC1)S(=O)(=O)c1ccc(Cl)cc1 409168253 PIGZGIDMONFTSK-UHFFFAOYSA-N 479.986 2.658 0 40 JFAB COc1cc(CN2CC[C@H](O)[C@@](O)(COc3cccc(F)c3)C2)ccc1OCCn1cc(C)cn1 585281900 SRKJLXPPCJWVHF-UIOOFZCWSA-N 485.556 2.795 0 40 JFAB CS(=O)(=O)CC[C@H](C(=O)OCC(=O)c1ccc2ccccc2c1)N1C(=O)c2ccccc2C1=O 2079661 JHQMRXKYIFSLMO-OAQYLSRUSA-N 479.510 2.665 0 40 JFAB Cc1oc2c(C)c3oc(=O)c(CC(=O)NCC(=O)NCC(=O)O)c(C)c3cc2c1-c1ccccc1 2118203 ZLDJUUAIPRKALL-UHFFFAOYSA-N 476.485 2.991 0 40 JFAB biogenic Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl 3261345 ACQYIVPJRGCOBX-UHFFFAOYSA-N 488.349 2.513 0 40 JFAB COc1ccc(CNC(=O)CN2C(=O)N[C@@](C)(c3cccc(Br)c3)C2=O)cc1OC 3593095 RGNQMWSMUFSZLG-NRFANRHFSA-N 476.327 2.550 0 40 JFAB CCSc1nnc(NC(=O)CSc2nnc(CNC(=O)c3ccc(OC)cc3)o2)s1 8684460 FDUFELSEQAMRRL-UHFFFAOYSA-N 466.570 2.703 0 40 JFAB aggregator CC(C)CN(C(=O)CSc1nc(N)c2c3c(sc2n1)CCCC3)[C@H]1CCS(=O)(=O)C1 8826357 XKLNEGHUNURMKL-ZDUSSCGKSA-N 468.670 2.916 0 40 JFAB Cc1nn(CC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)c(C)c1S(=O)(=O)N1CCc2ccccc21 8883144 BFPPXMKAMBRHFB-MRXNPFEDSA-N 496.589 2.900 0 40 JFAB Cc1sc2nc(SCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)n(Cc3ccccc3)c(=O)c2c1C 9003934 HSVKWMDJZDFCDD-QGZVFWFLSA-N 491.660 2.861 0 40 JFAB COc1ccccc1OCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1 9403898 SVXHQRSVNHLMND-UHFFFAOYSA-N 489.594 2.724 0 40 JFAB CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)c1C 9539515 WQEUZVDYPSCAKV-UHFFFAOYSA-N 455.920 2.533 0 40 JFAB O=C(COC(=O)c1n[nH]c2ccccc12)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl 9585759 OMSSIULBUJVJAY-UHFFFAOYSA-N 462.915 2.796 0 40 JFAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12 9646728 YFWMQCUAYWYESB-UHFFFAOYSA-N 478.530 2.897 0 40 JFAB Cc1ccc(CN2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3C/C=C/c3ccccc3)CC2)cc1 9714526 WLOFZSNLITZXFN-RMKNXTFCSA-N 470.577 2.767 0 40 JFAB COCCN(C(=O)c1sc2ccccc2c1Cl)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 9988682 GMEYAXXXWAWIPK-UHFFFAOYSA-N 450.948 2.936 0 40 JFAB O=C([C@@H]1CCCN1S(=O)(=O)c1cccs1)N1CCN(c2nc3ccccc3s2)CC1 10187022 KCVVERZTJJQDSP-INIZCTEOSA-N 462.622 2.860 0 40 JFAB COc1ccc(S(=O)(=O)NCCCN2C[C@@H](C)C[C@@H](C)C2)cc1C(=O)N1CCCCC1 10544084 XZQJHWAMDKCWIR-KDURUIRLSA-N 451.633 2.968 0 40 JFAB COc1ccc(NC(=O)c2ccc(Cn3cncn3)cc2)cc1S(=O)(=O)N1CCCCC1 10817307 SWIJWFMTISKFMT-UHFFFAOYSA-N 455.540 2.762 0 40 JFAB CC(C)c1ccc(CCNC(=O)CSc2nnc(N3CCOCC3)n2C[C@H]2CCCO2)cc1 11769432 NBFQMJMQBJPAGJ-OAQYLSRUSA-N 473.643 2.868 0 40 JFAB CCC[C@@H](NC(=O)[C@@H](NC(=O)COc1ccc2c3c(c(=O)oc2c1)CCCC3)C(C)C)C(=O)O 11866876 RKZBBFKOICAPOU-KNQAVFIVSA-N 472.538 2.561 0 40 JFAB COC(=O)CCCCCNC(=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 12811071 RCAHXHDGYFOSSK-UHFFFAOYSA-N 464.506 2.956 0 40 JFAB CCN(CC(=O)Nc1ccc(Oc2ccccc2Cl)cc1)CC(=O)N[C@H]1CCS(=O)(=O)C1 12870835 ZKQGAYACWFJGEH-KRWDZBQOSA-N 479.986 2.696 0 40 JFAB CSC[C@H](NC(=O)COc1cc2c(c3oc(=O)c4c(c13)CCC4)CCC(C)(C)O2)C(=O)O 12890668 VUBYPRJKJORAPD-HNNXBMFYSA-N 461.536 2.697 0 40 JFAB biogenic CCCCOc1ccc(S(=O)(=O)N2CCN(c3ccc(-n4nc(C)cc4C)nn3)CC2)cc1 13009448 DXSZDMDICKWNQA-UHFFFAOYSA-N 470.599 2.969 0 40 JFAB COc1ccccc1C[C@H](NC(C)=O)C(=O)NC1CCN(C(=O)Nc2ccc(F)cc2)CC1 13085286 CLCFIDRMTLSKOW-NRFANRHFSA-N 456.518 2.694 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@]3(CCCc4sccc43)C2=O)cc1 13131893 PLIAGFDXHADYFA-QFIPXVFZSA-N 490.607 2.501 0 40 JFAB CS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)OCc1cc(=O)oc2cc(Br)ccc12 13138659 VEYRABINCWDCES-SFHVURJKSA-N 492.347 2.985 0 40 JFAB O=C(CSc1nc(=O)n(Cc2ccco2)c2c1CCC2)N1CCN(c2ccccc2)CC1 15882777 ZRNPOIIGHLUBAQ-UHFFFAOYSA-N 450.564 2.814 0 40 JFAB CCCCN1C(=O)[C@@H]2[C@@H](CCSC)N[C@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O 16024629 YUKOQZBTSJQSDD-DICRZQGBSA-N 466.401 2.723 0 40 JFAB Cc1csc(SCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)n1 18975487 ZBCWSGIZHIKDNW-UHFFFAOYSA-N 451.639 2.956 0 40 JFAB CCOC(=O)c1cc(NC(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)ccc1Cl 20039019 DOPFHFWYDBGKRX-UHFFFAOYSA-N 468.915 2.693 0 40 JFAB CS(=O)(=O)c1ccc2nc(NC(=O)CSCc3nc4ccccc4c(=O)[nH]3)sc2c1 20744499 PQAZARQORUWTPJ-UHFFFAOYSA-N 460.562 2.808 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)O[C@H](C)C(=O)Nc3ccccc3F)c2c1 22506087 PEUDTJKMCMNWEM-CQSZACIVSA-N 489.525 2.882 0 40 JFAB C[C@@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)N2CCN(C(=O)c3cccs3)CC2)C1=O 23956086 PZUPNJGEDGCRTQ-VWLOTQADSA-N 476.558 2.653 0 40 JFAB O=C(N[C@@H](c1ccc2c(c1)CCCC2)c1cccs1)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 24277533 SUXKDPJTNKYENN-XXBNENTESA-N 485.631 2.998 0 40 JFAB CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(NC(=O)c2ccc(F)cc2)CC1 25213471 ISPSXYFGVVPRAC-QHCPKHFHSA-N 450.514 2.775 0 40 JFAB COCCn1c(S[C@@H](C)C(=O)N2CCN(Cc3ccccc3)CC2)nc2ccccc2c1=O 25515919 OVZPABMMPNPQLK-IBGZPJMESA-N 466.607 2.868 0 40 JFAB Cn1c(=O)c2c(SCc3nccn3Cc3ccccc3)nc(C(C)(C)C)nc2n(C)c1=O 32778945 IWWNLIYXHMQEBR-UHFFFAOYSA-N 450.568 2.862 0 40 JFAB O=C(c1ccc(C(F)(F)F)cc1)N1CCC(C(=O)N2CCC[C@H](C(=O)N3CCOCC3)C2)CC1 32885745 DPWMFGBXJXUJHO-IBGZPJMESA-N 481.515 2.655 0 40 JFAB CCCn1c(=O)c2sc(N3CCCC3)nc2n(CC(=O)NCc2ccc(Cl)cc2)c1=O 33140987 CFGQZCRDCQNJPX-UHFFFAOYSA-N 461.975 2.600 0 40 JFAB O=C(CCCN1C(=O)c2ccccc2C1=O)NCCN1C(=O)S/C(=C/c2cccs2)C1=O 33728740 GDIJPNYIFIRWAD-GHRIWEEISA-N 469.544 2.977 0 40 JFAB CC(C)[C@H](C)NC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1 34879012 PEDZPQCCNMSKIJ-ZDUSSCGKSA-N 466.829 2.570 0 40 JFAB CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1 35084997 OLNDHKWEXAFWCY-SFHVURJKSA-N 455.540 2.501 0 40 JFAB CCOC(=O)c1sc(NC(=O)N2CCN(C[C@H]3CCCO3)CC2)c(C(=O)OCC)c1C 40070021 SRKNAILPEGRIKM-OAHLLOKOSA-N 453.561 2.738 0 40 JFAB C[C@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)O[C@H](C)C(=O)NC(=O)Nc1ccccc1 40157431 VEUVTLFJMPMKBV-QWHCGFSZSA-N 487.456 2.652 0 40 JFAB C[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1)C(=O)NCc1cccc(Cl)c1 85420721 SROUCEHXEIUGHF-SJLPKXTDSA-N 463.987 2.562 0 40 JFAB COc1cc2c(cc1[C@H]1OC[C@@]3(OC(C)=O)[C@H]1CO[C@@H]3c1cc3c(cc1OC)OCO3)OCO2 86038285 RCPCKYCPPNYWKJ-FIICIXNYSA-N 472.446 2.922 0 40 JFAB biogenic,in-vitro CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 222951943 LJVFDVHQKMZFEG-GOSISDBHSA-N 463.575 2.762 0 40 JFAB COc1ccc(CC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NCCO)cc1OC 223032022 QCMJTXNJCSCKTE-DEOSSOPVSA-N 476.573 2.995 0 40 JFAB COCCCNC(=O)c1ccccc1NC(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O 223253545 JAGTXWZXQVLGCS-UHFFFAOYSA-N 483.537 2.916 0 40 JFAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 224088163 HAZWQLQCTNKFMC-GOSISDBHSA-N 463.575 2.781 0 40 JFAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3nnc(SC)s3)Oc3ccccc32)cc1 224101514 XSLBRUBLINIWTL-INIZCTEOSA-N 478.577 2.864 0 40 JFAB Cc1cc(NC(=O)[C@H]2[C@@H]3C(=O)N([C@@H](C(=O)NC4CCCC4)c4ccccc4)C[C@@]34C=C[C@H]2O4)no1 227207270 GEFYBGVGMMHBKD-PCWPNSFOSA-N 476.533 2.504 0 40 JFAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CN(C)[C@H]2CCS(=O)(=O)C2)cc1OC 245236992 ALOGMWJQWSTSCE-FUHWJXTLSA-N 477.608 2.562 0 40 JFAB CCc1cc(Br)ccc1NC(=O)COC(=O)CN1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408652766 CWERAOVHXKDDMD-BIPCEHGGSA-N 463.328 2.524 0 40 JFAB CC(C)CN1C[C@@]2(CN(C(=O)C(C)(CO)CO)C[C@@H]2c2ccccc2)N(c2ccccc2)C1=O 585262164 CUPXPBZWUKQPCM-YIXXDRMTSA-N 465.594 2.940 0 40 JFAB CNC(=O)Cc1csc(NC(=O)CCCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]23)n1 604404707 JGONWLVWLNBFDJ-QFIPXVFZSA-N 489.557 2.965 0 40 JFAB biogenic CN(C)CCNC(=O)c1cccc2c1CN(Cc1ccccc1)CC(=O)NCCCCCO2 643573766 VMXZUVZYYWZTQU-UHFFFAOYSA-N 452.599 2.659 0 40 JFAB CC(=O)N1CCCC[C@@]2(CCCN2Cc2nccn2C)CN(C)C(=O)c2cccc(c2)OCC1 2037988628 BEZVRYONXCFROJ-AREMUKBSSA-N 467.614 2.938 0 40 JFAB CCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)NCC(=O)C(C)(C)C)cc1 1341918 YPLWSXAJFIIDBK-UHFFFAOYSA-N 452.598 2.791 0 40 JFAB COc1ccc(C(=O)Cc2nc3nnc(NC(=O)Nc4ccc(Cl)cc4)n3[nH]c2=O)cc1 1592554 DCNVWHAPGQVDKJ-UHFFFAOYSA-N 453.846 2.544 0 40 JFAB COc1cccc(NC(=O)[C@H](CCSC)NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c1 2151578 YNIABORVCYMMOY-UWVAXJGDSA-N 470.595 2.746 0 40 JFAB biogenic O=C(CCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1)NN1CCOCC1 2799655 JRAREVZOBMASPQ-UHFFFAOYSA-N 456.446 2.737 0 40 JFAB CCCCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2cc(S(N)(=O)=O)ccc21 6338620 BOCDPAGRMWTHNQ-UHFFFAOYSA-N 462.553 2.943 0 40 JFAB CCOc1ccc(N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)CC2=O)cc1 8670853 KAWSBDDTLIMATI-INIZCTEOSA-N 481.534 2.668 0 40 JFAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)NCc3cn4ccccc4n3)c12 8709929 WOQGREDRXCKAKW-QGZVFWFLSA-N 464.551 2.554 0 40 JFAB Cc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3ccccc3C(=O)NCc3ccco3)C2=O)cc1 8719511 LHTWXUGBPVHKMW-RUZDIDTESA-N 460.490 2.924 0 40 JFAB O=C(OCc1cc(=O)n2cc(Br)ccc2n1)[C@@H]1CC(=O)N(CCc2ccccc2)C1 8825034 XNCJHWSFLRKQLW-MRXNPFEDSA-N 470.323 2.591 0 40 JFAB C[C@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)C1=O 8894310 WTTQZPVAJJTBFJ-RXFWQSSRSA-N 491.569 2.827 0 40 JFAB NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1OCc1cc(Cl)c2c(c1)OCCCO2 9414976 ASSFWVMWYBESBN-UHFFFAOYSA-N 466.943 2.964 0 40 JFAB C[C@H](NC(=O)CN1C(=O)N[C@@](C)(c2ccc(OC(F)F)cc2)C1=O)c1ccc2c(c1)OCCO2 9465910 AMRRHWPDDHLCHK-NPMABZOXSA-N 475.448 2.704 0 40 JFAB C[C@H](O)[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)OCC(=O)c1c[nH]c2ccccc12 9580689 AXHUUGHNAHTQKL-NPMXOYFQSA-N 466.515 2.775 0 40 JFAB Cc1ccc2c(COC(=O)c3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)cc(=O)oc2c1 9632268 CPYLHVPGHKIUPC-UHFFFAOYSA-N 457.504 2.788 0 40 JFAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)NCc3nc4ccccc4n3C)c12 9642313 NCKIZZNDQQBSPF-INIZCTEOSA-N 478.578 2.793 0 40 JFAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@H](C)OC(=O)CN1C(=O)NC(C)(C)C1=O 9730380 LAVIHFIHEJFTML-ZDUSSCGKSA-N 487.534 2.792 0 40 JFAB Nc1nc(N)nc(CSc2nnc(-c3ccc(Br)o3)n2Cc2ccccc2)n1 9874085 WRDRBPGIFVRLPA-UHFFFAOYSA-N 459.333 2.991 0 40 JFAB Cc1cccc(NC(SCC(=O)NCc2ccccc2)=C2C(=O)N(C)C(=O)N(C)C2=O)c1 9973807 JYUKUKTWILXBAA-UHFFFAOYSA-N 452.536 2.719 0 40 JFAB COCCCNC(=O)c1ccccc1NC(=O)[C@H](C)N(c1cc(C)ccc1C)S(C)(=O)=O 10335766 SMNYWLWDUIKZLQ-SFHVURJKSA-N 461.584 2.863 0 40 JFAB Cc1cc(N2C(=O)CCS2(=O)=O)cc(C)c1S(=O)(=O)Nc1ccc(OC(C)C)cc1 11858146 HUOPGGWUOXLWMF-UHFFFAOYSA-N 452.554 2.958 0 40 JFAB CC(=O)NCc1ccc(C(=O)COC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc2)o1 12529268 FXELRHSTACFLHD-IYBDPMFKSA-N 476.551 2.622 0 40 JFAB CC[C@@H](C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(=O)NCCOC 12887691 YFBJUDWSYFDFDE-BCZIVGSGSA-N 488.588 2.931 0 40 JFAB biogenic Cc1cc(NC(=O)CCC(=O)N(C[C@H]2CCCO2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)no1 13505831 BPHBXBBOURPMFT-BPYKYCOYSA-N 498.580 2.746 0 40 JFAB O=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 13522023 JNUCNYGGSKUZLD-UHFFFAOYSA-N 480.030 2.506 0 40 JFAB COc1ccc(C)cc1S(=O)(=O)N1CCN(C(=O)c2ncoc2-c2cccc(F)c2)CC1 13565425 CWHRHNCPHFTRLG-UHFFFAOYSA-N 459.499 2.944 0 40 JFAB CC[C@H](C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714569 SPVRMIXUQYCOLN-HXUWFJFHSA-N 494.013 2.958 0 40 JFAB C[C@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CC(=O)N(Cc2ccco2)C2=CCCCC2)C1=O 14246557 POCMFAJDUHGULY-XMMPIXPASA-N 475.509 2.509 0 40 JFAB CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1 19925760 HJNPKQBPMPLBCD-UHFFFAOYSA-N 494.548 2.838 0 40 JFAB CCOC(=O)C1CCN(C(=O)COc2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)CC1 19937848 JQGUSHHIWKFHFM-UHFFFAOYSA-N 460.552 2.692 0 40 JFAB CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3CCOC)N3CCN(c4ccccc4F)CC3)cc2c1 19972944 RBYSYPJEKCEGDX-XMMPIXPASA-N 491.571 2.774 0 40 JFAB CC[C@@H](Oc1ccccc1)C(=O)NCCN1CCN(C(=O)[C@@H](CC)Oc2ccccc2)CC1 20572973 AXQPSOSSSHBHES-DNQXCXABSA-N 453.583 2.962 0 40 JFAB CCNc1ccc(S(=O)(=O)N(CC)CC)cc1NCc1cc(=O)n2nc(CC)sc2n1 21699197 QLUFHYQIRSPIDG-UHFFFAOYSA-N 464.617 2.788 0 40 JFAB CN1CCN(C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cc(Cl)ccc2Cl)CC1 22246409 HSDHEJMVWGOEKP-SFHVURJKSA-N 456.395 2.657 0 40 JFAB O=C(COC(=O)c1cccc(C(=O)OCC(=O)Nc2cccc(F)c2)n1)Nc1cccc(F)c1 22623273 IIWGTSRXSYKMSX-UHFFFAOYSA-N 469.400 2.951 0 40 JFAB CCOC(=O)N1CCC(NC(=O)c2cccc(S(=O)(=O)Nc3ccc4c(c3)OCO4)c2)CC1 24472143 ZRXSOWUJDSXCNC-UHFFFAOYSA-N 475.523 2.567 0 40 JFAB O=C(CN1CCN(CC(=O)N2N=C(c3cc4ccccc4o3)C[C@H]2c2ccco2)CC1)NC1CC1 24924177 ABYTXVIZTVKZTM-NRFANRHFSA-N 475.549 2.600 0 40 JFAB O=C(CN1CCN(CC(=O)N2c3ccccc3SC[C@@H]2c2ccccc2)CC1)NC1CC1 24975336 YYMYNPFYSXPVKJ-JOCHJYFZSA-N 450.608 2.763 0 40 JFAB COc1ccc(C)cc1N1C[C@@H](C(=O)NCc2ccc(CS(=O)(=O)NC(C)C)cc2)CC1=O 29422148 CGGMFOWPBCGEHS-FQEVSTJZSA-N 473.595 2.501 0 40 JFAB Cc1nc2c(C(=O)NCc3cccnc3)nc(-c3ccco3)cc2n1[C@H]1CCS(=O)(=O)C1 32616112 SBVNKNDZHDVHBJ-INIZCTEOSA-N 451.508 2.684 0 40 JFAB O=C(Cn1cnc2ccc(F)cc2c1=O)N1CCN(C(=O)c2cc(Cl)cc(Cl)c2)CC1 32796083 HCXPREDEHKSGMS-UHFFFAOYSA-N 463.296 2.827 0 40 JFAB CC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N/OCC(=O)NCC(=O)O)CC[C@@]4(C)[C@@H]3CC[C@@]21C 35804996 MAPFPOBNGDJZDM-ONQHWQCSSA-N 460.571 2.843 0 40 JFAB Cc1ccc(NC(=O)[C@H]2CCCN(c3ncccc3Cl)C2)cc1S(=O)(=O)N1CCOCC1 40134939 ATBDZZSSXXVFBQ-KRWDZBQOSA-N 479.002 2.919 0 40 JFAB O=C(CCn1c(=O)[nH]c(=O)c2ccccc21)N[C@@H]1CC(=O)N(c2ccc(Oc3ccccc3)cc2)C1 62572364 FOIDALAUOMRILT-GOSISDBHSA-N 484.512 2.794 0 40 JFAB Cc1c(F)cccc1NC(=O)CN1N=C(c2nc(-c3ccc4c(c3)OCO4)no2)CCC1=O 72329701 SMXMOYHPKCFEKJ-UHFFFAOYSA-N 451.414 2.878 0 40 JFAB Cc1ccc(NC(=O)CN(C)C(=O)[C@H](C)N2CCN(CC(=O)Nc3cccc(C)c3C)CC2)cc1 95357411 SBUFFLPSVBRYBN-QFIPXVFZSA-N 479.625 2.654 0 40 JFAB O=C(N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=S)n2Cc1ccccn1)c1ccc(F)cc1 101343831 ZCWIVGMQGXHNOI-LJQANCHMSA-N 479.415 2.628 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 223123562 SLXQVNVMLAXVFH-IBGZPJMESA-N 469.966 2.799 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O 223859254 KVXRDGFUQZHEBS-GOSISDBHSA-N 493.601 2.934 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 224024611 FLALEKOUCKSHBF-QGZVFWFLSA-N 496.029 2.976 0 40 JFAB C[C@@H](Oc1ccc(Br)cc1)C(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1 224250102 KONLIWZZDBKCJR-CQSZACIVSA-N 471.373 2.662 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 224717404 GDOWFDIRHRUJQL-LJQANCHMSA-N 475.611 2.713 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 224872326 KBKQDZRXUAPAAI-GOSISDBHSA-N 463.575 2.698 0 40 JFAB COc1ccc(N([C@@H](C)C(=O)NCC2(c3ccccc3)CCOCC2)S(C)(=O)=O)cc1OC 225283478 RQJTXBHYVKBSMS-SFHVURJKSA-N 476.595 2.723 0 40 JFAB Cc1ccc(CN(C(=O)CCCN2C(=O)c3ccccc3S2(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1 225531270 HBCLMYIMCDADHL-IBGZPJMESA-N 485.606 2.862 0 40 JFAB COc1ccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c(OC)c1OC 225537081 HAZYTNAFHNTOPI-MRXNPFEDSA-N 466.531 2.569 0 40 JFAB CNC(=O)c1sc2nc([C@@H]3CCCCN3CC(=O)NCc3nc4ccccc4n3C)ccc2c1N 257296913 REZSBVJFYKTUHK-IBGZPJMESA-N 491.621 2.968 0 40 JFAB C[C@H](c1ccccc1)N(C[C@@H]1C[C@H](O)[C@H](O)[C@H]1n1cnc2c(N)ncnc21)C(=O)OC(C)(C)C 257322156 WEULYSNGXQMQDN-GVJFSJSTSA-N 468.558 2.690 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3cccc(C(=O)O)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 408885358 YTFWINULGLEDGX-CNSVBDKNSA-N 493.541 2.526 0 40 JFAB COCCNC(=O)C[C@@H]1CCN2C[C@@H]1C=CCOc1ccccc1CN(C1CCCC1)CC2=O 958317775 MFCBXRZLHQNRPZ-VXKWHMMOSA-N 469.626 2.997 0 40 JFAB COc1cc2c(cc1OC)C(=O)C(=O)N(CCCNCC[C@@H]1Cc3cc(OC)c(OC)cc31)CC2 1082538415 BSVIQLHNVFRUEE-QGZVFWFLSA-N 482.577 2.998 0 40 JFAB Cc1ccccc1C(=O)N1CC2(C1)[C@@H](C(=O)N1CCN(C)CC1)c1ccccc1C(=O)N2C(C)C 1549166171 ASGUTFCTEMIMJT-XMMPIXPASA-N 474.605 2.612 0 40 JFAB CCOC(=O)C1=C2c3ccccc3N[C@@H]2N(C(=O)OCC)N(C(=O)OCC)[C@H]1C(=O)OCC 1709037 UYHFUNJCLNLAEO-QZTJIDSGSA-N 461.471 2.532 0 40 JFAB CCOC(=O)CSC1=Nc2ccccc2C2=N[C@@H](CC(=O)NCc3ccccc3OC)C(=O)N12 2968494 PAMUEFBRUJRBST-SFHVURJKSA-N 480.546 2.657 0 40 JFAB COC(=O)c1cccc(S(=O)(=O)N(CCCO)Cc2cc3cc(C)c(C)cc3[nH]c2=O)c1 6320690 HMEJXNGRRKDDJN-UHFFFAOYSA-N 458.536 2.505 0 40 JFAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(OC)cc3)n2C)cc1 8442032 AURMAKAOGWSRTL-UHFFFAOYSA-N 483.550 2.661 0 40 JFAB Oc1nc2cc3c(cc2cc1[C@@H](c1nnnn1C[C@@H]1CCCO1)N1CCCCCC1)OCCO3 8677427 XXLFWQIECRDDGJ-JTSKRJEESA-N 466.542 2.843 0 40 JFAB CCn1nnc2cc(C(=O)N3CCN(c4cnn(-c5ccccc5)c(=O)c4Cl)CC3)ccc21 8965471 AMGONCIHWMIMKJ-UHFFFAOYSA-N 463.929 2.613 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)COC(=O)c3cc4c(s3)CCC4)cc2)C[C@H](C)O1 9069495 BDBPCMPONXWDQM-GJZGRUSLSA-N 478.592 2.830 0 40 JFAB CSCC[C@H](NS(=O)(=O)c1ccccc1F)C(=O)N[C@H](C)c1ccc2c(c1)OCCO2 9217747 GILXIIMFEOMYCT-PBHICJAKSA-N 468.572 2.874 0 40 JFAB C[C@@H]1CCCC[C@H]1N1C(=O)C(=O)N(CC(=O)Nc2ccccc2C(=O)NCc2ccccc2)C1=O 9535812 NTRKHDIOTFOHIC-DYESRHJHSA-N 476.533 2.925 0 40 JFAB NC(=O)[C@@H]1CCCCN1C(=O)CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1 9781238 RFIHYMBGQBZYFD-KRWDZBQOSA-N 465.535 2.622 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N(C)Cc1nc2ccccc2c(=O)[nH]1 9836836 ALHNOZBLISQKGK-UHFFFAOYSA-N 484.578 2.769 0 40 JFAB COc1ccc2nc(SCC(=O)N3CCN(S(=O)(=O)c4ccc(C)c(C)c4)CC3)[nH]c2c1 12627230 FOJBCYRQVRBNSQ-UHFFFAOYSA-N 474.608 2.814 0 40 JFAB O=C(CN1CCN(C(=O)CSc2nnc(-c3ccc(F)cc3)n2-c2ccccc2)CC1)NC1CC1 12634453 FDYMAVSZMDORQN-UHFFFAOYSA-N 494.596 2.588 0 40 JFAB Cc1ccc(-c2noc(CN3CCN(S(=O)(=O)c4ccc5c(c4)OCCCO5)CC3)n2)cc1 12676555 RWHAXOXBYVPWHB-UHFFFAOYSA-N 470.551 2.713 0 40 JFAB O=C1CN(C(=O)CSc2nnc(NCc3ccc(F)cc3)s2)C2(CCCCC2)C(=O)N1 12850260 SYJVIVRWNWUIAQ-UHFFFAOYSA-N 463.560 2.569 0 40 JFAB O=C(CCN1CCC(NS(=O)(=O)c2cccs2)CC1)Nc1ccc(N2CCCC2=O)cc1 12925831 LJABCLZFEDRPMP-UHFFFAOYSA-N 476.624 2.646 0 40 JFAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)N(C1CC1)[C@H]1CCS(=O)(=O)C1 12993758 YDPDSDAZESIDRJ-ZDUSSCGKSA-N 470.906 2.777 0 40 JFAB COc1cc(C[C@@H](NC(C)=O)C(=O)NC2CCN(C(=O)Nc3ccccc3F)CC2)cc(OC)c1 13085520 KBDGOSAVPYWULT-HSZRJFAPSA-N 486.544 2.703 0 40 JFAB COc1ccc2c(c1)CCC[C@@]21NC(=O)N([C@H](C)C(=O)Nc2ccc3c(c2)OCCO3)C1=O 13164977 SVDGNMXCEVDRDO-JBEBIEQOSA-N 451.479 2.577 0 40 JFAB CCN1CCC[C@H]1CNC(=O)CCCCCNC(=O)c1cn(CC)c2cc3c(cc2c1=O)OCO3 13625061 QBOYPXAVCAUWNP-SFHVURJKSA-N 484.597 2.641 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN([C@@H](C)C(=O)NC(=O)NC34CC5CC(CC(C5)C3)C4)CC2)s1 15098402 ZWKZSSDCOPDMGH-LXGFQCHUSA-N 494.683 2.546 0 40 JFAB C[C@H](NC(=O)CN1CCc2cc(S(=O)(=O)N(C)C)ccc21)c1ccc(Br)cc1 15402845 ZVQVSTDBDRGHMF-AWEZNQCLSA-N 466.401 2.939 0 40 JFAB CNC(=O)Cc1ccc(-n2c(=O)c3ccccc3n(CC(=O)Nc3cccc(C)c3C)c2=O)cc1 17135664 JQNGUJYCBCPEFO-UHFFFAOYSA-N 470.529 2.696 0 40 JFAB COc1ccc(C(=O)N[C@H](C)c2ccc(SC)cc2)cc1S(=O)(=O)N1CCOCC1 20025007 IIXVADQPGMOLRP-OAHLLOKOSA-N 450.582 2.929 0 40 JFAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N[C@@H](CN2CCOCC2)c2ccccc2)C1=O 23955659 ALAHPTOUFFUBPW-CUBQBAPOSA-N 486.572 2.797 0 40 JFAB Cc1ccc(NC(=O)Cn2c(=O)nc(-c3ccco3)c3nc(N4CCOCC4)sc32)cc1 32615695 DBQIIJLJKFUELG-UHFFFAOYSA-N 451.508 2.897 0 40 JFAB Cc1ccc(NC(=O)[C@@H](C)OC(=O)c2c(C)[nH]c3ccccc23)cc1S(=O)(=O)N1CCOCC1 32824089 NMFOOVJGSMHRDA-QGZVFWFLSA-N 485.562 2.990 0 40 JFAB CC(=O)N1C[C@@H](C(=O)OCc2nc(N)nc(Nc3ccc(Cl)cc3)n2)Oc2ccccc21 32854392 FJPUJQACZWKKLG-KRWDZBQOSA-N 454.874 2.708 0 40 JFAB NC(=O)c1ccsc1NC(=O)COC(=O)[C@H]1CCCN(c2ncccc2C(F)(F)F)C1 32933275 CLVJKAPJVXXNPI-NSHDSACASA-N 456.446 2.659 0 40 JFAB CCC[C@H](c1nnnn1C[C@H]1CCCO1)N(CCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O 33937373 ROIVOHNGUITHMN-NHCUHLMSSA-N 454.575 2.646 0 40 JFAB COc1cc2[nH]c(=O)c(CNc3ccc(N4CCC(C(N)=O)CC4)cc3)cc2c(OC)c1OC 57718114 LCFQHUOEKFAOHZ-UHFFFAOYSA-N 466.538 2.868 0 40 JFAB CCN1C(=O)S/C(=C\c2ccc(OCC(=O)N3CCOCC3)c(Br)c2)C1=O 108077355 NFHNOPUNVZEZOL-GDNBJRDFSA-N 455.330 2.743 0 40 JFAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3OCC(N)=O)C2=O)cc1Cl 108170461 CLDDXDRBEHAVQV-CAOOACKPSA-N 475.910 2.888 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 223739867 FYDJMFUUEOTXES-QGZVFWFLSA-N 466.003 2.968 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 224022124 PYTVSFKGRBVVAI-MRXNPFEDSA-N 482.002 2.668 0 40 JFAB COc1cccc(CN(C(=O)CN(c2ccccc2F)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)c1 224433810 CJAYDNLGLZMGMK-SFHVURJKSA-N 493.601 2.790 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O 224866131 HEBBWTSVLMOALG-KRWDZBQOSA-N 491.585 2.738 0 40 JFAB COc1cc(N(CC(=O)Nc2ccc3c(c2)sc(=O)n3C)S(C)(=O)=O)c(OC)cc1Cl 225059507 QDNMCWVSIRFRGK-UHFFFAOYSA-N 485.971 2.675 0 40 JFAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O 225711050 VWIPFWQEPAVERV-HXUWFJFHSA-N 489.594 2.513 0 40 JFAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1nc(-c2ccccc2C)no1 225793258 WYHJWZZZAWXURU-LJQANCHMSA-N 458.540 2.915 0 40 JFAB NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2Cl)CC1 225799880 UTMTXNKWMYASQY-UHFFFAOYSA-N 465.984 2.651 0 40 JFAB NC(=O)C[C@]1(COc2ccccc2)CCCN(S(=O)(=O)c2cc3c(cc2Cl)OCCO3)C1 257257578 KQFSVVKZFUFAER-JOCHJYFZSA-N 480.970 2.837 0 40 JFAB O=C(c1ccc(-n2cccn2)nc1)N1CCOC[C@]2(C1)CN(c1cccc(Cl)c1)C(=O)O2 257342736 ZPYFQNCUPVBXNA-QFIPXVFZSA-N 453.886 2.789 0 40 JFAB COC(=O)C[C@@H](c1ccc(OC)c(OC)c1OC)c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O 604405198 MUWIAHKRABDDMF-KRWDZBQOSA-N 471.510 2.549 0 40 JFAB biogenic Cc1cc(C)nc(SCc2nnc(SCC(=O)N3CCOCC3)n2Cc2ccco2)n1 906961 HKCXHYWGOWKHIE-UHFFFAOYSA-N 460.585 2.569 0 40 JFAB CC(=O)c1ccc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(F)cc2)cc1 1222966 XBUOUBBNTSFMJW-UHFFFAOYSA-N 495.536 2.555 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)C(C#N)=C2Nc3ccccc3N2)cc1 2616760 LPMUJSURBANQGE-UHFFFAOYSA-N 454.508 2.716 0 40 JFAB COc1ccc2oc(C(=O)OCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)c(C)c2c1 2618511 SOTNCSDCCXZCPX-UHFFFAOYSA-N 488.518 2.566 0 40 JFAB CN1CCN(c2ccc(Cl)cc2NC(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)CC1 8825971 XRKLELFATXPWPE-INIZCTEOSA-N 470.957 2.855 0 40 JFAB CCOc1ccc(N2CCn3c2nn(CC(=O)Nc2ccc(C(F)(F)F)cc2)c(=O)c3=O)cc1 8849434 KEZFUMDLAIWETC-UHFFFAOYSA-N 475.427 2.613 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1CCN(Cc2ccc(F)cc2)CC1 9063584 FXDJUBKPAWYFKP-UHFFFAOYSA-N 461.559 2.697 0 40 JFAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)CC1 9133917 KXZXNEQBQVZXKP-UHFFFAOYSA-N 471.535 2.582 0 40 JFAB Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)OCC(=O)N(CC(C)C)[C@H]1CCS(=O)(=O)C1 9317493 GCQPBIBUPGGHPI-ZJVMWOEPSA-N 473.595 2.717 0 40 JFAB CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)[C@@H]1CCCN(C(=O)Nc2ccccc2)C1 9379330 OHZABFVPMCRCER-HXUWFJFHSA-N 479.581 2.864 0 40 JFAB O=C(COC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)NC1CCCCC1 9403153 JSCBJTOQRFFTDE-UHFFFAOYSA-N 474.535 2.864 0 40 JFAB COc1ccc(N2C[C@H](NC(=O)N3CCN(c4ccccc4Cl)CC3)CC2=O)cc1OC 9568823 GTVDNKGCAMPRKD-MRXNPFEDSA-N 458.946 2.994 0 40 JFAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCO3)C1=O 9594340 NFXDLNPQOCZROQ-DEOSSOPVSA-N 461.478 2.624 0 40 JFAB O=C(CCCc1nnc2c(=O)n(-c3ccc(Cl)cc3)ccn12)N1CCN(c2ccccn2)CC1 10273450 BOHZZGOCAMCLHJ-UHFFFAOYSA-N 477.956 2.600 0 40 JFAB CSCC[C@H](NS(=O)(=O)c1ccccc1F)C(=O)N1CCC(NC(=O)c2ccccc2)CC1 10775925 FLWPVEJREUYISJ-FQEVSTJZSA-N 493.626 2.647 0 40 JFAB C=C1c2ccccc2C(=O)N1CC(=O)OCC1=C(C(=O)OCC)[C@H](c2ccc(OC)cc2)NC(=O)N1 11579886 LSUPYWOPKQKCPI-QHCPKHFHSA-N 491.500 2.536 0 40 JFAB CC(C)Oc1ccc(NC(=O)c2cc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)ccc2F)cc1 12031384 UCYZVFQTSJRHEA-KRWDZBQOSA-N 455.529 2.826 0 40 JFAB COC(=O)c1ccc2c(=O)n(CC(=O)N3CCN(c4cccc(C)c4C)CC3)c(=S)[nH]c2c1 12415797 DTRHMHVNMBLXOE-UHFFFAOYSA-N 466.563 2.811 0 40 JFAB C[C@H]1C[C@@H](C)CN(C(=O)[C@@H](C)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)C1 12547000 WDWXHRAWMDASOM-HSALFYBXSA-N 478.659 2.613 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnc(Cc2ccccc2)o1 12634016 SRRVPJXWRJIBEF-UHFFFAOYSA-N 488.591 2.721 0 40 JFAB CC(=O)Nc1ccc(NCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2C)cc1Cl 12775501 SASBGVVJJBAZGG-UHFFFAOYSA-N 480.974 2.678 0 40 JFAB COc1ccccc1N(CC(=O)NCc1ccco1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1 13503257 LZLDDUFEQACLQF-UHFFFAOYSA-N 491.953 2.570 0 40 JFAB CCn1c(SCC(=O)Nc2ccnn2C(C)C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 15089767 KENIYEVAJQSUNQ-UHFFFAOYSA-N 492.627 2.585 0 40 JFAB CN1CCN(S(=O)(=O)c2cccc(C(=O)Oc3ccc(Br)cc3F)c2)CC1 15925009 ACQKXGNAJXOIRM-UHFFFAOYSA-N 457.321 2.744 0 40 JFAB O=S(=O)(c1ccccc1)N1CCC(c2nc(O)c3nnn(Cc4ccccc4)c3n2)CC1 15987568 IAJXZQNVWNPROF-UHFFFAOYSA-N 450.524 2.544 0 40 JFAB COc1ccccc1C(=O)N[C@H](CCSC)C(=O)NCc1ccc(N2CCCC2=O)cc1 16514816 VRXVGODPOWMTTC-HXUWFJFHSA-N 455.580 2.990 0 40 JFAB O=C(NCCc1ccc(Cl)cc1)C(=O)NCC[C@H]1CCCCN1S(=O)(=O)c1cccs1 16689707 XSUXAUYINGWSLC-GOSISDBHSA-N 484.043 2.810 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc4c(c3)OCO4)c(=O)n2[C@@H]1c1ccc(OCC)cc1 16691545 WTCZLBBYCFVWBF-QCHPHUCNSA-N 492.553 2.926 0 40 JFAB Cc1cccc(NC(=O)CSc2nnc(Cc3cc(=O)[nH]c(=O)[nH]3)n2-c2cc(C)ccc2C)c1 17135353 KNWBJIBFESHFNM-UHFFFAOYSA-N 476.562 2.891 0 40 JFAB CCOC(=O)C1=C(COC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)NC(=O)N[C@H]1c1ccco1 18188681 OHTHDOMXWPITSG-FQEVSTJZSA-N 484.465 2.816 0 40 JFAB C[C@H](Sc1nnc(S[C@H](C)C(=O)NC(=O)NC(C)(C)C)s1)C(=O)NC(=O)NC(C)(C)C 18519600 VOFVFUKWISTMEC-AOOOYVTPSA-N 490.677 2.748 0 40 JFAB Cc1c(C)n(CCCN2CCOCC2)c2ncn3nc([C@@H](C)N4C(=O)c5ccccc5C4=O)nc3c12 21801926 ROGJOAKFKSADMN-GOSISDBHSA-N 487.564 2.775 0 40 JFAB CCN(CC(=O)NCc1ccc(F)cc1)C(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1 22918978 MOCUQKSOWXPQMA-UHFFFAOYSA-N 460.981 2.762 0 40 JFAB CSCC[C@@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)NCCCn1nc(C)cc1C 23246023 QKNFJGJQDJPSLZ-WLEBTQASSA-N 450.630 2.718 0 40 JFAB C[C@H](NC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)OCCCO2)c1ccc(-n2ccnc2)cc1 29327073 FPNATOUVNXMIMP-KRWDZBQOSA-N 470.551 2.532 0 40 JFAB C[C@@]1(C(=O)N2CCCc3cc(S(=O)(=O)N4CCCC4)ccc32)Cc2ccccc2C(=O)O1 32808581 KUKUXZNGTZDNFY-DEOSSOPVSA-N 454.548 2.922 0 40 JFAB COc1ccc(C(=O)O[C@H](C)C(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)cc1S(=O)(=O)NC1CC1 34868003 TZGCDAOSRVOFHY-LUXYFRNMSA-N 452.573 2.622 0 40 JFAB O=C(c1cccc(Nc2ncccn2)c1)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1 36394734 RZRUWVVFWJVTHH-UHFFFAOYSA-N 459.478 2.645 0 40 JFAB O=c1c2nnn(-c3ccc(F)cc3)c2ncn1Cc1nc(-c2ccc(Br)cc2)no1 38486766 JPXXZVZWQPAYSW-UHFFFAOYSA-N 468.246 2.977 0 40 JFAB CC[C@@H]1CCCCN1C(=O)CCNC(=O)[C@H](CC(C)C)NS(=O)(=O)c1ccc(C)cc1 58266695 UBNFOGKUTVENKS-CTNGQTDRSA-N 451.633 2.985 0 40 JFAB O=C(COC(=O)c1cccc(-n2cc(Br)cn2)c1)NCC(=O)Nc1ccc(F)c(F)c1 62569387 ZAFGXUKVMHXUIY-UHFFFAOYSA-N 493.264 2.825 0 40 JFAB COC(=O)c1ccccc1NC(=O)Cn1c(=O)n(Cc2ccccc2OC)c(=O)c2sccc21 67205447 OKAQNJOBHWYRDX-UHFFFAOYSA-N 479.514 2.707 0 40 JFAB C[C@H]1CN(c2ccc(C(=O)Nc3cccc(CN4CCC(C(N)=O)CC4)c3)cn2)C[C@H](C)O1 95360825 ZMRGJGIOFIEAKO-ROUUACIJSA-N 451.571 2.645 0 40 JFAB C[C@H](OC(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12)C(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C 103430130 MSRRYJKECWCKET-RZLSGREXSA-N 465.597 2.784 0 40 JFAB COc1ccc(Cl)cc1N1C[C@H](C(=O)OCC(=O)Nc2ccc(NC(C)=O)cc2)CC1=O 138699997 SVTGINPYYLEQJE-CQSZACIVSA-N 459.886 2.842 0 40 JFAB CCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cccc(OC)c3)CC2=O)cc1 139088061 ONRYWPWKHJBKCM-KRWDZBQOSA-N 454.479 2.797 0 40 JFAB COc1ccc(N(CCCC(=O)NCc2nc(-c3cccs3)no2)S(C)(=O)=O)cc1 223081262 JSAIILOQQVWISV-UHFFFAOYSA-N 450.542 2.669 0 40 JFAB CC[C@H](NC(=O)[C@@H](C)Oc1ccc(N(C)S(C)(=O)=O)cc1)c1ccc(S(C)(=O)=O)cc1 223115693 XNGSOXDNTQPXBP-QRWLVFNGSA-N 468.597 2.521 0 40 JFAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O 223437403 MXQZTPQXOYBFRE-LJQANCHMSA-N 475.611 2.795 0 40 JFAB Cc1cccc(N(CCCC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)c1 223874748 RLFHAVGJQQQIKO-KRWDZBQOSA-N 452.598 2.822 0 40 JFAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 224095736 FIGMSRDWVLFPBN-KRWDZBQOSA-N 481.565 2.920 0 40 JFAB CCCN1C(C)=NS(=O)(=O)c2cc(C(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)ccc21 225866339 JKOWJIHKOVTFDO-UHFFFAOYSA-N 478.596 2.835 0 40 JFAB CCN(CC(=O)N(C)Cc1cc(OC)c(OC)c(OC)c1)S(=O)(=O)c1cc(C)ccc1OC 226055339 RJKLJVVOMHDTTL-UHFFFAOYSA-N 480.583 2.699 0 40 JFAB C[C@@]1(C2CCN(C(=O)c3ccc(OCC(=O)O)cc3)CC2)CN(c2ccccc2)C(=O)CO1 257258614 KUTKHBKHVUHGKP-VWLOTQADSA-N 452.507 2.824 0 40 JFAB C[C@@H](O)CNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cccc(C(F)(F)F)c3)cc2)C1 408615940 URNZGAHSGJBRLD-CABCVRRESA-N 479.455 2.573 0 40 JFAB Cc1cccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(Cl)cc3Cl)C2)c1 408650986 CPJPNYYNOOFYRO-CYBMUJFWSA-N 464.305 2.977 0 40 JFAB COc1ccc(CC(=O)Oc2ccc(C(=O)COC(=O)[C@@H]3[C@H]4C[C@H]5OC(=O)[C@@H]3[C@H]5C4)cc2)cc1 408652527 DFYFLLVAFOPRGM-UEPZIKSZSA-N 464.470 2.767 0 40 JFAB O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)c(Cl)c2)C1)Nc1ccc(F)cc1 408659423 SIOWBEPSWRXEKQ-GFCCVEGCSA-N 468.268 2.808 0 40 JFAB CC(=O)N1CCN(CC2(O)CCN(c3ccc(F)cc3)CC2)C[C@](O)(COc2ccc(C)c(C)c2)C1 585282743 NHOLUKFUMDCQPU-MUUNZHRXSA-N 499.627 2.748 0 40 JFAB Cc1nccn1CCCNC(=O)CN1CCC2(CCCCc3ccccc3OCCNC2=O)CC1 643558913 VSHJDJCWQUQDFS-UHFFFAOYSA-N 481.641 2.702 0 40 JFAB COc1cc(-c2noc(Cn3c(=O)n(C4CC4)c(=O)c4ccccc43)n2)cc(OC)c1OC 824585953 GMQGGBCZSHHZIT-UHFFFAOYSA-N 450.451 2.622 0 40 JFAB O=C(NCc1noc([C@@H]2CCC(=O)N2Cc2ccc(OC(F)(F)F)cc2)n1)C1CCOCC1 1775963870 HNYJBXCWYWOEPX-INIZCTEOSA-N 468.432 2.875 0 40 JFAB biogenic,in-vitro Cc1cnc(Nc2cccc([C@@H]3CN(C(=O)CCc4ccc(S(N)(=O)=O)cc4)CCO3)n2)s1 2037834696 DMRGJMQCDCFXHZ-IBGZPJMESA-N 487.607 2.770 0 40 JFAB CC(C)(C)NC(=O)[C@H](c1ccncc1)N(C[C@H]1CCCO1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1 6075161 XCIOFCWHRVULSW-IRLDBZIGSA-N 495.559 2.538 0 40 JFAB O=C(NCCCN1CCOCC1)c1c(O)nc2c(Br)cc(Br)cc2c1O 8762787 JAKMWOQYAZNUEQ-UHFFFAOYSA-N 489.164 2.623 0 40 JFAB COc1ccc(C(=O)Nc2cccc(N3CCCC3=O)c2)cc1S(=O)(=O)NCCc1ccccn1 9221383 GBKIOJXXEKUZRL-UHFFFAOYSA-N 494.573 2.990 0 40 JFAB O=C(Cn1nnc(COc2ccccc2)n1)Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 9255747 AANRFWWNVZCDPX-UHFFFAOYSA-N 490.973 2.719 0 40 JFAB CN(C)C(=O)CSC1=N[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl 9411122 PSDTWRUCQBUBKT-AAEUAGOBSA-N 455.911 2.522 0 40 JFAB CCn1c(SCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)nnc1-c1ccccc1OC 9562404 AXDOAZGPAAGVAB-UHFFFAOYSA-N 475.596 2.955 0 40 JFAB Cc1cccc2nc(CNc3cc(S(=O)(=O)N4CCOCC4)ccc3N3CCCCC3)cc(=O)n12 9595939 IYGVDBGWBXGCRX-UHFFFAOYSA-N 497.621 2.626 0 40 JFAB CN(C[C@H]1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc(F)cc3)o2)cc1 9599616 QYBDBEBNBYHUCM-QGZVFWFLSA-N 460.487 2.928 0 40 JFAB CCCn1c(CCC(=O)NCc2c(C)cc(C)[nH]c2=O)nc2cc(S(=O)(=O)N3CCCC3)ccc21 9726864 GGEMEOHVUXVDIT-UHFFFAOYSA-N 499.637 2.785 0 40 JFAB COc1ccccc1NC(=O)C(=O)NCC[C@H]1CCCCN1S(=O)(=O)c1ccc(F)c(C)c1 9748709 ROJUKIXFUAXCAJ-QGZVFWFLSA-N 477.558 2.831 0 40 JFAB O=S(=O)(c1ccc(Nc2ccc(-c3nnc4n3CCCCC4)cc2)nc1)N1CCOCC1 9752489 GLZCRZZNIXHBRW-UHFFFAOYSA-N 454.556 2.831 0 40 JFAB COC(=O)C1=C(CS(=O)(=O)c2ccc(OC)c(OC)c2)NC(=O)N[C@@H]1c1ccc(Cl)cc1 10273873 MHLFWBGYEFTTMD-LJQANCHMSA-N 480.926 2.612 0 40 JFAB CCn1cnc2c1c(=O)n(CC(=O)N1CCc3sccc3[C@@H]1C)c(=O)n2Cc1ccccc1 10425353 PSTFLVWNWJBAQE-INIZCTEOSA-N 463.563 2.635 0 40 JFAB COc1ccc(CN[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1OC 12567130 CZJXQVQXNABVMD-KRWDZBQOSA-N 461.584 2.995 0 40 JFAB C[C@H]1CCc2c(sc3nc(CN4CCOCC4)nc(N4CCC[C@@H](C(=O)N5CCOCC5)C4)c23)C1 12848801 PNHWQSWHOPOFJW-RBUKOAKNSA-N 499.681 2.724 0 40 JFAB CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 12868300 JNTQSSGVHLUIBL-MBYAXLKMSA-N 464.643 2.883 0 40 JFAB biogenic COCCCNC(=O)[C@@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12)C(C)C 12887666 PXLJTLOHNSVETI-LSQMVHIFSA-N 488.588 2.931 0 40 JFAB biogenic CC[C@@H](C)[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O 12888320 WQEIPNVUCRYBFD-IFZYUDKTSA-N 462.506 2.570 0 40 JFAB biogenic COc1cc2c(cc1OC)CN(CN1C(=O)C(=O)N(C34CC5CC(CC(C5)C3)C4)C1=O)CC2 12889161 ZDEIEUBXJQXYQS-UHFFFAOYSA-N 453.539 2.779 0 40 JFAB COc1ccccc1-c1nn(CN2CCN(S(=O)(=O)c3ccccc3)CC2)c(=S)n1C 13063572 IIOMMTXJNFRUMQ-UHFFFAOYSA-N 459.597 2.591 0 40 JFAB CC(C)CN(C(=O)CCC(=O)N1CCCc2ccccc21)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 13150111 XUSQCVGQIAJRNP-UHFFFAOYSA-N 469.586 2.523 0 40 JFAB COC(=O)c1cccc(N(CC(=O)NC2CCCCC2)C(=O)CNC(=O)c2cccs2)c1 13506566 OYIPWXTZEVRQNT-UHFFFAOYSA-N 457.552 2.747 0 40 JFAB COCCNC(=O)[C@H](c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1cccc(C)c1 13509354 QTDFXLDRJJADLP-DEOSSOPVSA-N 458.522 2.672 0 40 JFAB CCCCN1C(=O)/C(=c2\sc3nc(-c4cc(OC)c(OC)c(OC)c4)nn3c2=O)c2ccccc21 13748333 OHXSDTBVGFAYDV-VZCXRCSSSA-N 492.557 2.908 0 40 JFAB CCOC(=O)N1CCc2c(sc(NC(=O)CCS(=O)(=O)c3ccc(Cl)cc3)c2C(N)=O)C1 15391496 IMLXOMNUIFNFJW-UHFFFAOYSA-N 499.998 2.818 0 40 JFAB Cc1nnc2c(N3CCN(c4ncccn4)CC3)nc3ccc(C(=O)c4ccccc4)cc3n12 16363486 BPOFFQBVISBMSI-UHFFFAOYSA-N 450.506 2.934 0 40 JFAB Cc1cc(C(=O)O)ccc1-c1ccc(/C=C2\SC(=O)N(CC(=O)N3CCOCC3)C2=O)o1 17167193 BAKDOVLFSNGKAP-WQRHYEAKSA-N 456.476 2.848 0 40 JFAB COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)c1ccc(C)c(S(=O)(=O)N2CCCC2)c1 20111269 YGBOMNJLQPMCQO-UHFFFAOYSA-N 495.623 2.727 0 40 JFAB Cc1ccc(-c2nn3c(C(C)C)nnc3c3ccccc23)cc1S(=O)(=O)N1CCN(CCO)CC1 20547075 DCYSNXJFPJEVHZ-UHFFFAOYSA-N 494.621 2.675 0 40 JFAB CCOc1cccc(C(=O)NC(=S)Nc2cc(C(=O)OC)ccc2N2CCN(C)CC2)c1 21595295 YOCHLBSERIUIJO-UHFFFAOYSA-N 456.568 2.751 0 40 JFAB C[C@@H](C(=O)Nc1ccc(S(N)(=O)=O)cc1)N(C)CC(=O)Nc1ccc(Cl)c(Cl)c1 21922892 NHHZKSKZCIVRKC-NSHDSACASA-N 459.355 2.538 0 40 JFAB COC(=O)CCCCCNC(=O)[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(C)C 21970236 CHBLHTAHZRHUBB-KRWDZBQOSA-N 452.495 2.858 0 40 JFAB Cc1nc(COc2ccccc2C(=O)N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)no1 23688416 AWUKEXHKQAFYDK-UHFFFAOYSA-N 476.942 2.757 0 40 JFAB Cc1ccccc1Nc1nc(N)nc(CN2CCN(S(=O)(=O)c3ccccc3Cl)CC2)n1 23956402 DKLFEKBEZDWELH-UHFFFAOYSA-N 473.990 2.666 0 40 JFAB O=C(c1cn(Cc2ccccc2)nc1-c1ccccc1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 24601309 SUFFKEANPRHWMW-JOCHJYFZSA-N 464.591 2.543 0 40 JFAB O=C(c1cccs1)N1CCN(C(=O)c2ccccc2S[C@@H]2CCS(=O)(=O)C2)CC1 25610560 ZGWUDDQRXJEXOO-OAHLLOKOSA-N 450.607 2.626 0 40 JFAB COc1ccc(CN(CC(=O)Nc2ccc(OC(F)F)cc2)[C@H]2CCS(=O)(=O)C2)cc1 27650424 QBCAGRHVTRMDGW-KRWDZBQOSA-N 454.495 2.924 0 40 JFAB NS(=O)(=O)c1cc(C(=O)Nc2ccc(I)cc2)ccc1Br 31551390 HXFIUDDRDJAIEV-UHFFFAOYSA-N 481.109 2.953 0 40 JFAB CN1CCN(S(=O)(=O)c2ccc(-c3noc(C4CCN(C(=O)c5ccccc5)CC4)n3)cc2)CC1 36351134 YADLEJBCPYQYDG-UHFFFAOYSA-N 495.605 2.693 0 40 JFAB CN1CCN(C(=O)[C@H]2CCc3ccccc3N2S(=O)(=O)c2ccc(F)c(Cl)c2)CC1 36396969 DIGTUVLAGXNQFW-HXUWFJFHSA-N 451.951 2.763 0 40 JFAB CCOC(=O)c1ccc(NC(=O)c2ccc(CS(=O)(=O)N3CCOCC3)cc2)cc1Cl 44900730 MVGMPZRDSIDOGR-UHFFFAOYSA-N 466.943 2.931 0 40 JFAB Cc1ccc(C)c(N2CCN(c3ncc4c(=O)n(-c5ccc6c(c5)OCO6)c(O)nc4n3)CC2)c1 67262782 IEGCHMVBVOEYEY-UHFFFAOYSA-N 472.505 2.553 0 40 JFAB COc1cc(C(=O)Nc2ccc(N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)nc2)cc2c1OCCO2 72324522 BJRDRSSDQQPRFB-AEFFLSMTSA-N 474.517 2.899 0 40 JFAB biogenic Cc1ccc(Cn2ccs/c2=N/C(=O)COC(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)cc1 103088384 JTCHJFDYRGHTST-DPQBTTMVSA-N 463.515 2.562 0 40 JFAB COC(=O)c1ccccc1N1C(=O)[C@H]2[C@H](C1=O)[C@H]1c3ccccc3C=NN1[C@@H]2C(=O)C(C)(C)C 103520668 VWYSPLKAONQQSG-BURNTYAHSA-N 459.502 2.967 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 223433665 PCILBNHPJOAFKB-HXUWFJFHSA-N 496.029 2.976 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 223611854 NHECTPXSELNVFK-HXUWFJFHSA-N 459.612 2.931 0 40 JFAB COc1ccc(CCCNC(=O)[C@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)cc1OC 224727780 RKMJNDUKHXKGCF-INIZCTEOSA-N 450.557 2.616 0 40 JFAB S=C(NCc1ccc2c(c1)OCO2)Nc1nc(N2CCCCCC2)cc(N2CCOCC2)n1 226012391 OCEDOVAUTJIHBN-UHFFFAOYSA-N 470.599 2.909 0 40 JFAB Cc1ocnc1C(=O)N1CC[C@H](Oc2cccc(Br)c2)[C@@H](CC(=O)N2CCOCC2)C1 257248127 JCFIYAMUFXVWDG-LPHOPBHVSA-N 492.370 2.904 0 40 JFAB COc1ccc(C(=O)NS(=O)(=O)c2ccccc2C(F)(F)F)cc1CN1CCOCC1 257294602 QUVXYZBQHKJSCP-UHFFFAOYSA-N 458.458 2.665 0 40 JFAB Cc1nc(C(=O)N[C@@H]2C[C@@H](Oc3cccc(F)c3)[C@H](O)[C@H]2N2CCc3ccccc3C2)co1 257316406 VFLSRIUZKYAMMS-AZOUXBGGSA-N 451.498 2.860 0 40 JFAB O=C(NC[C@H]1COc2ccccc2O1)[C@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1 260897683 JYSPLISPQYPLED-HKUYNNGSSA-N 464.971 2.838 0 40 JFAB Cc1cc(NC(=O)COC(=O)CCN2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc(C)c1Br 408663808 OWZDJGJDSPGQTB-YXUGBTPSSA-N 477.355 2.969 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCOCC4)o3)c(=O)n2[C@@H]1c1ccc(C)cc1 408823534 FWCGQLJVKHKRNN-QFXGEWDLSA-N 493.585 2.536 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)Nc4ccccc43)c(=O)n2[C@@H]1c1ccccc1Cl 669408 MKNRXFNAANKFLV-LFVOPCPISA-N 479.945 2.774 0 40 JFAB CCOC(=O)C1CCN([C@H](c2cc3ccc(C)c(C)c3[nH]c2=O)c2nnnn2C[C@H]2CCCO2)CC1 909221 APPWBISHLAOUHF-NFBKMPQASA-N 494.596 2.675 0 40 JFAB O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1)c1cccs1 3220976 FRUNPHHAUXXMLG-UHFFFAOYSA-N 451.551 2.794 0 40 JFAB C[C@@H](NS(=O)(=O)c1cccc2nsnc12)C(=O)OCC(=O)c1ccccc1Br 3297076 PKASCELUIXSQFV-SNVBAGLBSA-N 484.353 2.547 0 40 JFAB CCOCCCNC(=S)N(Cc1cccnc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 6089646 QTAISCDYGCNNBG-UHFFFAOYSA-N 454.552 2.955 0 40 JFAB CCCCCn1c(=O)[nH]c2cc(C(=O)N3CCN(c4cccc(OC)c4)CC3)ccc2c1=O 8609431 HINOCUYOWDLVGB-UHFFFAOYSA-N 450.539 2.851 0 40 JFAB NC(=O)C1(N2CCCCC2)CCN([C@@H]2CC(=O)N(CC(c3ccccc3)c3ccccc3)C2=O)CC1 8931728 UUBITFCZCTULGD-RUZDIDTESA-N 488.632 2.752 0 40 JFAB O=C1Cc2cc(-c3csc(NC(=O)c4cccc(S(=O)(=O)N5CCOCC5)c4)n3)ccc2N1 9252911 XFYMYKIYAXQPKQ-UHFFFAOYSA-N 484.559 2.578 0 40 JFAB Cc1c(-n2c(/C=C3\C(=O)N[C@@H]4C=CC=C[C@@H]34)nc3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C 9347878 ORVCYAZRLOAZIC-QHOZKDOGSA-N 477.524 2.808 0 40 JFAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(C(=O)c3ccccc3)CC2)Cc2ccco2)cc1 9377235 GUNWOHMWCKUVEY-UHFFFAOYSA-N 481.574 2.764 0 40 JFAB CC[C@H](C)N(CCNC(=O)c1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1)Cc1ccco1 9530025 CZYNOWLCDXWTMI-DQLDELGASA-N 490.651 2.990 0 40 JFAB CN(c1ccc(OCC(=O)NCc2nnc3ccccn23)cc1)S(=O)(=O)c1ccc(Cl)cc1 9609801 IAYLWWDRSNCDJH-UHFFFAOYSA-N 485.953 2.903 0 40 JFAB CCOc1ccccc1CCCNC(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O 10110934 IMYPLTCNXQQKFE-UHFFFAOYSA-N 450.557 2.618 0 40 JFAB C[C@H](OC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)Nc1ccc(Cl)cn1 10773054 XGQJCXBRSFNZPZ-UONOGXRCSA-N 469.922 2.845 0 40 JFAB CCCc1cc(=O)oc2cc(OCC(=O)NCCC(=O)N3CC[C@@]4(O)CCCC[C@@H]4C3)ccc12 11866993 FLIUMQRYYCMZRJ-BCHFMIIMSA-N 470.566 2.784 0 40 JFAB C[C@H](OC(=O)CCCNC1=NS(=O)(=O)c2ccccc21)C(=O)NC12CC3CC(CC(C3)C1)C2 12912173 UCJWDUOSOUOGGO-KSKOPSKJSA-N 473.595 2.522 0 40 JFAB CCc1ccc(Nc2nnc(SCC(=O)NCc3ccc(S(N)(=O)=O)cc3)s2)cc1 13038196 IZWJDDNKMWUCIG-UHFFFAOYSA-N 463.610 2.900 0 40 JFAB COCCNC(=O)[C@H](c1ccccc1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCO2 13508829 QJCUMVXXFURJFM-VWLOTQADSA-N 487.516 2.697 0 40 JFAB COc1ccc(OCCCC(=O)Nc2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1 14183392 MEFYOMJYUQMQHS-UHFFFAOYSA-N 452.504 2.653 0 40 JFAB COC(=O)c1ccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCN2CCOCC2)cc1 16750969 YUGFONUXCIOUQH-OAQYLSRUSA-N 466.465 2.596 0 40 JFAB CCc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4ccc(Br)cc4)[C@@H]3C2=O)cc1 18162370 LNAMHLPHELFFQT-ROUUACIJSA-N 456.300 2.943 0 40 JFAB C[C@@H](OC(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)C(=O)c1ccc(F)c(F)c1 18262945 ZYJOCIZRGDDNLN-CYBMUJFWSA-N 462.474 2.940 0 40 JFAB O=C(CN1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)Nc1cccc2ccccc12 19077228 NFKXHKTUOCZQNI-UHFFFAOYSA-N 467.576 2.790 0 40 JFAB COC(=O)[C@H](Cc1c[nH]c2ccccc12)N/C(C)=C1/C(=O)NC(=O)N(c2ccccc2C)C1=O 20357388 MRSUTAVYWUYVPV-SLOMDMAXSA-N 460.490 2.707 0 40 JFAB COc1ccc(CCNC(=O)c2cc(-c3cccs3)n([C@H]3CCS(=O)(=O)C3)n2)cc1OC 20397460 VYXAIVJBVRDLQT-INIZCTEOSA-N 475.592 2.961 0 40 JFAB CSCC(=O)N1C[C@@H]2C[C@H](C1)c1ccc(-c3ccccc3CN3CCOCC3)c(=O)n1C2 20503619 WHRLRQQTNXJYKA-AZUAARDMSA-N 453.608 2.656 0 40 JFAB biogenic,in-vitro Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)nc(CN2CCN(C(=O)C(C)C)CC2)n3C)cc1 20623040 KENHSYVLAZGKIZ-UHFFFAOYSA-N 469.611 2.983 0 40 JFAB O=C(CSc1nc(=O)n(CCN2CCOCC2)c2c1CCC2)Nc1ccc(OC(F)(F)F)cc1 22908904 WPJGUGBWWZYIOB-UHFFFAOYSA-N 498.527 2.694 0 40 JFAB Cc1cc(C)nc(-n2nc(C)c(CC(=O)N3CCN(Cc4nc(-c5cccs5)no4)CC3)c2C)n1 24694689 YYQNQSPJMULXHJ-UHFFFAOYSA-N 492.609 2.894 0 40 JFAB CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)Nc3ccc(F)cc3)CC2)cc1 24753352 CVQLECQAUQJMNZ-MRXNPFEDSA-N 476.526 2.999 0 40 JFAB O=C(CCn1cc(Br)cn1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 27968898 ICERWYAFSXIARH-UHFFFAOYSA-N 456.347 2.932 0 40 JFAB O=C(CCn1c(=O)[nH]c(=O)c2ccccc21)Nc1nc(-c2ccc3c(c2)OCCO3)cs1 40023422 KQZUNPQLXMCNRS-UHFFFAOYSA-N 450.476 2.613 0 40 JFAB CC(C)CN1CCCC[C@@H]1C(=O)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 40158147 JYFYLCNYYDTVES-OAHLLOKOSA-N 478.478 2.854 0 40 JFAB CCOc1ccc(C[C@H](CNC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)C(=O)OC)cc1 48302436 QWPQGVYDNBEASD-MRXNPFEDSA-N 482.986 2.751 0 40 JFAB Cn1c(NCc2ccccc2)nc2c1c(=O)n(Cc1ccc(Br)cc1)c(=O)n2C 49574159 HOVOSQGINWPYJW-UHFFFAOYSA-N 454.328 2.857 0 40 JFAB CCc1ccc([C@@H]2NC(=O)NC(CN3CCN(c4ccccc4F)CC3)=C2C(=O)OC)cc1 57415249 RPTFMNRDMIEHCE-QHCPKHFHSA-N 452.530 2.991 0 40 JFAB CCOC(=O)C1=C(CN2CCN(C(=O)c3ccco3)CC2)NC(=O)N[C@@H]1c1ccccc1Cl 57478390 WFULYRWDUYLRQA-HXUWFJFHSA-N 472.929 2.562 0 40 JFAB COc1cc([C@@H]2NC(=S)N[C@@](O)(C(F)(F)F)[C@@H]2C(=O)c2ccccc2)cc(OC)c1O 57531377 XVWVPEYKFVDXHE-DOXZYTNZSA-N 456.442 2.678 0 40 JFAB CCOC(=O)[C@H]1Sc2[nH]c(=O)sc2[C@@H](c2ccc(C(=O)OC)cc2)[C@@H]1C(=O)OCC 96318859 WULIHEMIPMNPHO-YDHLFZDLSA-N 451.522 2.572 0 40 JFAB O=C(NC1CCCCC1)[C@@H]1[C@@H]2C(=O)N(Cc3cccnc3)[C@@H](C(=O)NC3CCCCC3)[C@@]23C=C[C@H]1O3 100430918 JXWVVJYVOKKCLC-FJYFZNAYSA-N 492.620 2.630 0 40 JFAB C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C 118913701 RFDAIACWWDREDC-NKTOVOGKSA-N 465.631 2.565 0 40 JFAB CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 222815533 MFDOTTSAGRTIAD-SFHVURJKSA-N 475.611 2.748 0 40 JFAB CCOc1ccc(N(CCCC(=O)NCc2ccc(CN3CCOCC3)cc2)S(C)(=O)=O)cc1 224581806 MNHGFLSXBKNSRO-UHFFFAOYSA-N 489.638 2.780 0 40 JFAB COc1ccc(N(CCCC(=O)NCCOc2cccc(C)c2)S(C)(=O)=O)c(OC)c1 224710341 XFYSBSFZWIIDSI-UHFFFAOYSA-N 450.557 2.754 0 40 JFAB Cc1ccc(N(CCCC(=O)NCc2cccc(CN3CCOCC3)c2)S(C)(=O)=O)cc1 224742149 DSUBPONDKDYXPI-UHFFFAOYSA-N 459.612 2.690 0 40 JFAB COc1ccc(S(=O)(=O)N(C)Cc2nc(-c3ccccc3Cl)no2)cc1N1C(=O)CCC1=O 224864951 SMPGNOPTFDMRFL-UHFFFAOYSA-N 490.925 2.873 0 40 JFAB O=C(NC[C@H]1COc2ccccc2O1)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 225264564 KDXMMLRUDFNRTD-INIZCTEOSA-N 482.961 2.977 0 40 JFAB O=C1CCCC[C@]2(CN(C(=O)c3ccnc(N4CCOCC4)c3)C[C@H]2c2cccc(F)c2)N1 257241891 IACBYEKWBQXLFH-SQJMNOBHSA-N 452.530 2.726 0 40 JFAB COc1ccc(-c2cnc(N)nc2[C@@H]2CCCN(Cc3ccnc(N4CCOCC4)n3)C2)cc1 257243071 IFJAZPRHXHDVGS-LJQANCHMSA-N 461.570 2.741 0 40 JFAB CC(=O)N[C@@]12CN(CC(=O)Nc3ccc4nc(C)[nH]c4c3)CC[C@@H]1[C@@H](c1ccccc1)N(C(C)=O)C2 257286677 PMNLJCXQTSGDJL-GDKKVTFASA-N 488.592 2.610 0 40 JFAB CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3cnn(CC)c3)CCO2)C1=O 643556093 GTGPFBBDCXWTIA-RUZDIDTESA-N 454.571 2.768 0 40 JFAB CCCNC(=O)NC(=O)CSc1nc2cc(S(=O)(=O)Nc3ccc(OC)cc3)ccc2o1 2654756 KDAVISVDGJKUFY-UHFFFAOYSA-N 478.552 2.965 0 40 JFAB CCc1ccc(NC(=O)COC(=O)/C=C/c2c(C)nn([C@H]3CCS(=O)(=O)C3)c2Cl)cc1 3303286 NQFQGUVOQICEMN-IJDCCNJMSA-N 465.959 2.962 0 40 JFAB Cc1sc2nc(SCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)n(Cc3ccccc3)c(=O)c2c1C 9003935 HSVKWMDJZDFCDD-KRWDZBQOSA-N 491.660 2.861 0 40 JFAB O=C1C[C@H](CNS(=O)(=O)c2ccc(Br)cc2)CN1c1ccc2c(c1)OCO2 9037312 QBWSOYWDLCDCOU-GFCCVEGCSA-N 453.314 2.509 0 40 JFAB Cn1ccnc1SCC(=O)Nc1ccc(C(=O)NCC(=O)Nc2ccc(F)c(F)c2)cc1 9466524 UEPFBSDTPRWFTQ-UHFFFAOYSA-N 459.478 2.798 0 40 JFAB Cc1cc(SCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)nc2ccccc12 9671622 RTWFPYBWWFVRLK-UHFFFAOYSA-N 499.614 2.940 0 40 JFAB CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CN2C(=O)N[C@@]3(C[C@H](C)CC(C)(C)C3)C2=O)c1C 9988528 DCTVFMZEICNMDY-YEBMWUKDSA-N 475.542 2.671 0 40 JFAB CNC(=O)NC(=O)[C@@H](C)Sc1nnc(CN2CCCCC2)n1-c1ccc(OC(F)F)cc1 12344046 WNRJUVJWWBEDHT-CYBMUJFWSA-N 468.530 2.791 0 40 JFAB O=C(Cn1nc(-c2ccccc2)oc1=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 12863715 BCXANNUKJZIGSO-UHFFFAOYSA-N 467.835 2.919 0 40 JFAB COc1cccc(N2C[C@H](C(=O)NCC(=O)Nc3ccc(Br)cc3C)CC2=O)c1 13022030 FVFRWICUQNXZKM-CQSZACIVSA-N 460.328 2.874 0 40 JFAB COc1ccc(CNC(=O)COC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCCCC3)c2)cc1 13030308 ULFOOMHBVIHAHX-UHFFFAOYSA-N 490.578 2.742 0 40 JFAB CC(=O)c1ccc(N2CCN(C(=O)CCNS(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)cc1 13109423 SSHDTFPBCMJXIF-UHFFFAOYSA-N 499.511 2.805 0 40 JFAB COc1cccc([C@@H](CNC(=O)[C@@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)N2CCCC2)c1 14242844 YTFWHYMXIJWTHN-NFBKMPQASA-N 496.633 2.809 0 40 JFAB CCOc1ccc(NC(=O)CCn2c(=O)n(C)c3ccccc32)cc1S(=O)(=O)N1CCCC1 14779391 CRJDATHTJWBBFZ-UHFFFAOYSA-N 472.567 2.552 0 40 JFAB O=C1[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1c1ccc(F)cc1 16010179 WUVJXONIDKVXES-IMIIHFCZSA-N 475.451 2.838 0 40 JFAB CCOC(=O)c1sc(NC(=O)CSc2nc(=O)n3ccccc3n2)c(C(=O)OCC)c1C 16048068 OHCPMKOHRFNPSG-UHFFFAOYSA-N 476.536 2.544 0 40 JFAB COc1ccc(-c2nc3n(n2)[C@@H](c2cc(OC)c(OC)c(OC)c2)C(C(N)=O)=C(C)N3)cc1OC 17243477 NXCSAMOZGAQHMD-FQEVSTJZSA-N 481.509 2.762 0 40 JFAB CCCC1(CCC)NC(=O)N(CC(=O)Nc2c(C(=O)N3CCOCC3)oc3ccccc23)C1=O 18948396 MTXHPEIDDVTLHF-UHFFFAOYSA-N 470.526 2.735 0 40 JFAB CCOC(=O)C1=C(C)N([C@@H]2CCS(=O)(=O)C2)C(=O)N[C@@H]1c1ccc(F)c(Br)c1 24829344 MBNXODFZHFZVLS-MLGOLLRUSA-N 475.336 2.679 0 40 JFAB CCCCn1c(=O)n(C[C@H](O)COc2ccc(C(C)(C)C)cc2)c(=O)c2c1nc(CO)n2CCC 25058981 JQVCYGZVWAZTPL-IBGZPJMESA-N 486.613 2.800 0 40 JFAB COC(=O)c1cn(CC(=O)OCC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)c2ccccc12 29501929 MFDUBFOSKJVAKV-UHFFFAOYSA-N 477.517 2.848 0 40 JFAB COC(=O)c1cn(C)c(-c2ccc(NC(=O)Cn3c(=O)n(C)c4ccccc43)cc2)c1C(=O)OC 32925952 CJEOBHHIGSOKSQ-UHFFFAOYSA-N 476.489 2.557 0 40 JFAB COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)/C=C/c1ccc(OC)c(S(=O)(=O)NC(C)C)c1 32991050 ZISAXIKJFYDKSA-ACUNGTFPSA-N 499.589 2.777 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 33146672 CDYZXOLGBYFKHH-LJQANCHMSA-N 491.635 2.901 0 40 JFAB C[C@@H]1Cc2ccccc2N1C(=O)CN1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 35529717 LOGMZYNWZXLVLM-MRXNPFEDSA-N 467.513 2.990 0 40 JFAB CCN1CCN([C@H](C(=O)O)c2c[nH]c3ccc(NC(=O)[C@@H]4CC=CC[C@@H]4C(=O)O)cc23)CC1 36353723 FBKKLGNUIYPGHR-WWMYMODYSA-N 454.527 2.537 0 40 JFAB COc1ccc(CCNC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2OC)cc1OC 47157209 GWMVOMUEGSSXLA-UHFFFAOYSA-N 462.568 2.860 0 40 JFAB CC(C)[C@@H](NCC(=O)N(Cc1ccco1)[C@H]1CCS(=O)(=O)C1)c1ccc2c(c1)OCCCO2 49581212 FROSIILCFGPCOT-YADARESESA-N 476.595 2.944 0 40 JFAB CCOc1ccc([C@H]2NC(=O)NC(CN3CCN(c4ccc(C)cc4)CC3)=C2C(=O)OC)cc1 57415453 JQLNTVRFSZLYFN-XMMPIXPASA-N 464.566 2.997 0 40 JFAB CCOc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)Cc3nnnn3C[C@H]3CCCO3)cc2c1 57607951 AOLLWHGXWPTDEM-JOCHJYFZSA-N 475.553 2.690 0 40 JFAB O=C(Cn1nc2c(SCc3ccc(Cl)cc3)nccn2c1=O)NCc1ccc2c(c1)OCO2 65151077 OFTKJCJVULBMQT-UHFFFAOYSA-N 483.937 2.882 0 40 JFAB CCCn1cc(C(=O)N(CC)CC)c(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)n1 67337578 YDPQAPNHBRZOBP-UHFFFAOYSA-N 468.023 2.939 0 40 JFAB C[C@@H]1[C@@H](NC(=O)Cc2ccccc2)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCCN3CCOCC3)[C@H](O)[C@@H]12 67898920 HUXLCPYMVXFVOH-PNOUPAOHSA-N 499.696 2.622 0 40 JFAB biogenic,in-vitro O=C(COC(=O)COc1ccc(I)cc1)NCCCc1ccccc1 72331014 LLIZAYVSYOCBGD-UHFFFAOYSA-N 453.276 2.962 0 40 JFAB CC(C)[C@@H](NC(=O)N1CCN(C(=O)c2c[nH]c3ccccc23)CC1)C(=O)NCc1ccco1 95471281 JPYSDPDUWNUTSZ-OAQYLSRUSA-N 451.527 2.569 0 40 JFAB CCOC(=O)c1ccsc1NC(=O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1 96930955 RONXLEXLVLBELR-UHFFFAOYSA-N 458.584 2.736 0 40 JFAB C[C@H]1C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)c(N4CCCS4(=O)=O)c3)cc21 103259653 ACAOVMUDVUVSEG-LLVKDONJSA-N 455.945 2.736 0 40 JFAB CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 222902796 IJVLVGQKSJZKFG-IBGZPJMESA-N 473.639 2.956 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 223213339 DKURMAVBYDYNRY-LJQANCHMSA-N 499.992 2.807 0 40 JFAB Cc1cccc(-c2noc(CNC(=O)CCCN(c3ccc4c(c3)OCCO4)S(C)(=O)=O)n2)c1 225036513 RUYWPNIYVMIBBF-UHFFFAOYSA-N 486.550 2.679 0 40 JFAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 225113717 QWQOJHYBNWVVNB-NHCUHLMSSA-N 488.654 2.940 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O 225267196 DGCNDVIWPLEQHP-LLVKDONJSA-N 472.466 2.562 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 225431919 HHBUDXWPXXGLLN-INIZCTEOSA-N 467.538 2.674 0 40 JFAB CC(C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 225687737 XSLHVUSCXWILJF-GOSISDBHSA-N 463.575 2.576 0 40 JFAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 225716644 WOMDKBLZNQGQKH-HXUWFJFHSA-N 471.579 2.553 0 40 JFAB CCOc1ccc2nc(O)c(CN(Cc3nnnn3C[C@H]3CCCO3)C[C@H]3CCCO3)cc2c1 253616907 JJVPKXUHQKUODZ-NHCUHLMSSA-N 468.558 2.686 0 40 JFAB CNC(=O)[C@@]1(c2ccccn2)CCCN(C(=O)c2ccc(OCc3ccccn3)c(OC)c2)C1 257263007 LNYITWIMUJZFPY-SANMLTNESA-N 460.534 2.984 0 40 JFAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)NCCCN2CCOCC2)Cc2ccccc2)c(C)c1 408626031 YAVOKCLCDHYHGA-UHFFFAOYSA-N 473.639 2.641 0 40 JFAB CS(=O)(=O)Nc1cccc2c1CCN(CC(=O)N1c3ccccc3NC(=O)C[C@H]1C(F)(F)F)C2 502667604 PZZSCRJFAUZURG-IBGZPJMESA-N 496.511 2.723 0 40 JFAB Cc1ccccc1[C@@H]1CCN(C(=O)NCc2ccccc2CS(=O)(=O)N2CCOCC2)C1 510088222 SMQPOXMGCRASDB-OAQYLSRUSA-N 457.596 2.856 0 40 JFAB O=C1CN(Cc2ccccc2)Cc2ccc(C(=O)NCCCn3cncn3)cc2OCCCCCN1 643572699 GHDBFGIILYQGOG-UHFFFAOYSA-N 490.608 2.779 0 40 JFAB Cc1ccc(CN2CC3(C2)[C@H](C(=O)N2CCN(C)CC2)c2ccccc2C(=O)N3C(C)C)o1 1549168726 YSWMGUUHXPCNPX-QHCPKHFHSA-N 450.583 2.564 0 40 JFAB Cc1ccc(-n2c(SCC(N)=O)nnc2-c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 904728 MHXQVIJSRCIXTJ-UHFFFAOYSA-N 457.581 2.605 0 40 JFAB Cc1c(CC(=O)NCC(=O)NCC(=O)O)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12 2115907 BZIOFVZTELOSJD-UHFFFAOYSA-N 466.421 2.513 0 40 JFAB biogenic O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O 2134861 OEYIEYBAPOFUKI-NRFANRHFSA-N 462.458 2.660 0 40 JFAB biogenic CN(C)S(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)N[C@H]2CCN(Cc3ccccc3)C2)c1 8710965 BDXUQXFYQHLMEB-NRFANRHFSA-N 470.639 2.932 0 40 JFAB C[C@@]1(CSc2ccccc2C(=O)N2CCC(C(=O)N3CCCCCC3)CC2)NC(=O)NC1=O 9076748 NGIKHMRZFVONFU-DEOSSOPVSA-N 472.611 2.632 0 40 JFAB CCCCN(C(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)[C@@H]1CCS(=O)(=O)C1 9113602 PPHRBSACZASDRB-JOCHJYFZSA-N 490.647 2.863 0 40 JFAB CCn1c(=O)c(C(=O)CSc2ccc3c(c2)OCCCO3)c(N)n(Cc2ccccc2)c1=O 9167698 KSNWJUCIHAUOIP-UHFFFAOYSA-N 467.547 2.797 0 40 JFAB Cc1c(-n2c(SCC(N)=O)nnc2-c2ccccc2Cl)c(=O)n(-c2ccccc2)n1C 9350683 YZYLGXSPGBKSDJ-UHFFFAOYSA-N 454.943 2.963 0 40 JFAB O=S(=O)(c1cc(Br)ccc1Br)N1CCN(c2ncccn2)CC1 9440709 ACKKRLRIVNXRFJ-UHFFFAOYSA-N 462.167 2.513 0 40 JFAB CCOc1cc2c(cc1CNC(=O)[C@H](CCC(N)=O)NC(=O)c1ccc(Cl)cc1)O[C@@H](C)C2 9578215 JKIZCXITERRGER-LIRRHRJNSA-N 473.957 2.742 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)Cn1nnc(-c2ccccc2)n1 9610136 WLGWAZHGYSEAJV-UHFFFAOYSA-N 470.555 2.552 0 40 JFAB CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C(=O)NC4CC4)c3)CC2)c1 9713725 WOZLWUCBQOTNIP-UHFFFAOYSA-N 469.563 2.821 0 40 JFAB O=C([C@@H]1CCCN1C(=O)c1cccs1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 9953069 NBDUKNIGTNRDOV-NRFANRHFSA-N 487.647 2.765 0 40 JFAB Cc1noc2nc(-c3ccco3)cc(C(=O)NCc3ccc(S(=O)(=O)N4CCOCC4)s3)c12 10026487 KPTVXKQLJVJRNU-UHFFFAOYSA-N 488.547 2.804 0 40 JFAB COc1ccc(/C=C/C(=O)NCc2nnc(SCC(=O)Nc3nc(C)cs3)n2C)cc1OC 10041655 SYUGCXRPNSIZMN-SOFGYWHQSA-N 488.595 2.658 0 40 JFAB COc1cccc(-c2nnc(NC(=O)C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)o2)c1 10337458 GRGDRXYOQVSURV-UHFFFAOYSA-N 460.487 2.924 0 40 JFAB Cn1cc(C(=O)N2CCN(C(=O)/C=C/c3ccccc3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 11666180 UVQBPPBODCWDLW-OUKQBFOZSA-N 467.529 2.674 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC[C@H](c1ccco1)N1CCCCC1 12567739 PMAAPLYRLQPNGC-OAQYLSRUSA-N 461.584 2.566 0 40 JFAB O=C(c1ccc(Cl)cc1)[C@H](C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)n1ccccc1=O 12631793 RGTYOIXDMNBCLB-XMMPIXPASA-N 493.947 2.999 0 40 JFAB COc1cccc(OC)c1N(CC(=O)NC1CCCCC1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1 12705109 CZUJMUOILREBJQ-UHFFFAOYSA-N 496.543 2.979 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)CNc3ccc(F)c(F)c3F)cc2)C[C@@H](C)O1 12805080 GRSYOXJCXLZJAQ-BETUJISGSA-N 457.474 2.952 0 40 JFAB COc1ccccc1C(=O)N[C@H](CCSC)C(=O)NC[C@H](c1cccs1)N1CCOCC1 12975165 AKXIGCFZDRRXKC-RTBURBONSA-N 477.652 2.798 0 40 JFAB O=C(COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccs1)NCC(F)(F)F 12985712 UBBGOKHYDNJZRZ-OAHLLOKOSA-N 453.442 2.792 0 40 JFAB Cc1ccc(S(=O)(=O)NCC(=O)N(Cc2ccco2)[C@H](C(=O)NC(C)(C)C)C(C)C)cc1 13502927 NYCOECACPHSNFL-NRFANRHFSA-N 463.600 2.834 0 40 JFAB Cc1ccc(S(=O)(=O)NNC(=O)c2ccc(Cn3nnc(-c4ccccc4)n3)cc2)c(C)c1 16151188 ZAGIICPXNPFNJL-UHFFFAOYSA-N 462.535 2.629 0 40 JFAB CCOc1ccc(/C=c2\sc3nc(=O)c(Cc4ccc(Cl)cc4)nn3c2=O)cc1OC 16735600 IUUSYJSCLHQLHB-UNOMPAQXSA-N 455.923 2.710 0 40 JFAB CS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2sc3c(c2C(=O)NCc2ccco2)CCC3)n1 16751848 IOUWTIQSNYMNJL-UHFFFAOYSA-N 480.955 2.859 0 40 JFAB O=C(CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)N1CCN(Cc2ccccc2)CC1 20644447 KCEKNRBBVSCHRC-UHFFFAOYSA-N 466.563 2.912 0 40 JFAB O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)cc1)NCC1(N2CCOCC2)CCCCC1 22069632 IWSYDVZRAZRGRN-UHFFFAOYSA-N 463.644 2.555 0 40 JFAB COc1ccc(F)cc1S(=O)(=O)NCCc1ccc(S(=O)(=O)NC2CCCCC2)cc1 22228051 ZUSPCYWERIFBKN-UHFFFAOYSA-N 470.588 2.966 0 40 JFAB COc1ccc(-c2noc(CN3CCN(C(=O)CCCn4cnc5ccccc5c4=O)CC3)n2)cc1 22324176 SVXPPINOOVAALL-UHFFFAOYSA-N 488.548 2.580 0 40 JFAB O=C(CN1CCOCC1)Nc1ccc(NC(=O)c2occc2CS(=O)(=O)c2ccccc2)cc1 23013849 KDVYUKIYINNBPK-UHFFFAOYSA-N 483.546 2.777 0 40 JFAB O=C(c1nn(-c2ccccc2)c(=O)c2ccccc12)N1CCN(S(=O)(=O)c2ccccc2F)CC1 23688013 AXCPJRVXJNIBBR-UHFFFAOYSA-N 492.532 2.672 0 40 JFAB COc1ccc(CN2CCN(C(=O)CCNC(=O)c3ccc(Br)cc3)CC2)cc1 24117885 KLOKGROISKOYQD-UHFFFAOYSA-N 460.372 2.922 0 40 JFAB CC[C@H](C)[C@@H](NC(=O)c1ccccc1)C(=O)N1CCN(Cc2nc(N)c3ccccc3n2)CC1 24498265 RJUJTKJEIQUQRD-FDDCHVKYSA-N 460.582 2.701 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@H](c3ccccc3)N3CCOCC3)CC2)cc1 24759798 ZVNWNLLXQWVORF-XMMPIXPASA-N 471.623 2.585 0 40 JFAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)N1CCO[C@@H](c3ccccc3)C1)n2CC(C)C 27910984 GIVDVGMZEUSBDC-HXUWFJFHSA-N 481.597 2.875 0 40 JFAB CC[C@H]1c2ccsc2CCN1C(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 32781346 SEQOEBKDUNERFS-FQEVSTJZSA-N 475.636 2.897 0 40 JFAB CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)CC1 40049240 UECJWIZXULAONL-UHFFFAOYSA-N 455.552 2.693 0 40 JFAB Cn1cnc2c1c(=O)n(CCCOC(=O)C1(c3ccc(Br)cc3)CCCC1)c(=O)n2C 40050597 FOCRRIPWXUCORY-UHFFFAOYSA-N 489.370 2.642 0 40 JFAB COc1ccc(CNC(=O)c2cc(C(C)C)nc3c2c(=O)[nH]c(=O)n3CC(C)C)cc1OC 40069543 ZGNDSWFQUQUKEC-UHFFFAOYSA-N 454.527 2.811 0 40 JFAB C[C@H](OC(=O)CCNC(=O)CCC(=O)c1cccs1)C(=O)Nc1ccc(N2CCOCC2)cc1 49634709 XXPFFYMBAJBOHI-KRWDZBQOSA-N 487.578 2.624 0 40 JFAB COc1cc(NC(=O)Cn2c(=O)n(-c3ccccc3)c(=O)c3sccc32)cc(OC)c1OC 57428907 GVOZPCUBVSKSMF-UHFFFAOYSA-N 467.503 2.878 0 40 JFAB CCOC(=O)c1ccc(NC(=O)Cn2nc3c4cc(-c5ccc(C)cc5)nn4ccn3c2=O)cc1 85643062 KEUVPASGPXDDRC-UHFFFAOYSA-N 470.489 2.935 0 40 JFAB CN1C[C@H](NC(=O)Nc2cccnc2)CCC[C@@H](C(=O)NCc2cc(F)cc(F)c2)CC1=O 96113388 BLLIQSQHFDXKKL-OXQOHEQNSA-N 459.497 2.815 0 40 JFAB biogenic,in-vitro O=C(NCCSc1nc(-c2ccccc2)n[nH]1)c1cnc2sc3c(n2c1=O)CCCC3 223040772 LUALXJVPPCFQJR-UHFFFAOYSA-N 452.565 2.942 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1ccc(SC)c(NC(C)=O)c1 223506380 DFPBIOQCJNAWDB-UHFFFAOYSA-N 454.526 2.972 0 40 JFAB CC(C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 224630885 XYLDDNARHPXZTJ-SFHVURJKSA-N 495.045 2.895 0 40 JFAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 225220910 SWJDOKYEZPPIIE-QZTJIDSGSA-N 463.575 2.924 0 40 JFAB COc1cccc(CN(C(=O)CN(c2ccc(F)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1 225656163 XQTRJTJRWKIVSW-KRWDZBQOSA-N 479.574 2.542 0 40 JFAB COc1ccccc1OC[C@@H](C)NS(=O)(=O)c1nnc(NC(=O)c2cccc(C)c2)s1 225664273 LZVFEAHWNGTFAR-CQSZACIVSA-N 462.553 2.853 0 40 JFAB O=C(C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(CC1CC1)CC2=O)N1CCOCC1 253399578 JRSSOMHJOKTVED-MCTKTUQPSA-N 467.610 2.561 0 40 JFAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 260896222 DHOXVLXSPLGEGU-SFTDATJTSA-N 488.654 2.940 0 40 JFAB COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=S)NC(=O)/C=C/c2ccc(OC)cc2)c1 408573269 NGCKJUGAHCHGHV-IZZDOVSWSA-N 468.579 2.760 0 40 JFAB CC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(Cl)c(Cl)c3)C2)cc1 408662679 XKHUXJXYJCBFAM-OAHLLOKOSA-N 492.315 2.871 0 40 JFAB Cc1cccc(C)c1OCC(=O)NCc1nnc(SCC(=O)NCCc2ccccc2)n1C 409061686 ZWIMILHHKYDVCA-UHFFFAOYSA-N 467.595 2.578 0 40 JFAB Cc1cc(OC[C@@]2(CC(N)=O)CN(C(=O)c3cc(CC(C)C)nn3C)CCO2)ccc1Cl 585284727 IGMXJCSZMYXYBB-HSZRJFAPSA-N 462.978 2.746 0 40 JFAB CC(C)C[C@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)CCCCN)CC(=O)N1 643556168 GOIPDLMCIRTYSH-IBGZPJMESA-N 481.037 2.731 0 40 JFAB CCOc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(OC)cc1)C(C(=O)OC)=C(C)N=2 2671516 DKZRIWOBJIEXIA-PZHBDVNGSA-N 464.543 2.816 0 40 JFAB CC1CCC2(CC1)NC(=O)N(NC(=O)CSc1nc3ccccc3c(=O)n1Cc1ccco1)C2=O 3444674 QXKUZCWHKOMXQR-UHFFFAOYSA-N 495.561 2.662 0 40 JFAB CCOC(=O)c1cnc(SCC(=O)Nc2sc(C(C)=O)c(C)c2C(=O)OCC)nc1N 6089628 XONUWJHNSXAVLN-UHFFFAOYSA-N 466.541 2.716 0 40 JFAB CCN(CC)CCN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C(=S)NC[C@@H]1CCCO1 6193312 GAFRYFXEYBCUQH-IBGZPJMESA-N 476.643 2.743 0 40 JFAB COc1ccc([C@H](CC(=O)O)NC(=O)COc2cc(O)c3c(c2)OC(C)(C)CC3=O)cc1OC 8879866 LEDQHAUYMMTVMY-HNNXBMFYSA-N 473.478 2.864 0 40 JFAB biogenic Cc1cccn2c(=O)c3c(nc12)N1CCCCC[C@H]1[C@@]1(C3)C(=O)NC(=O)N(CCc2ccccc2)C1=O 9232879 WMHVKQLNUFTBJG-KMRXNPHXSA-N 499.571 2.616 0 40 JFAB CC(=O)Nc1ccc(NC(=O)CSc2nnc(CCNC(=O)c3ccccc3F)n2C)cc1 9328675 DCCTXFRIOXVTIH-UHFFFAOYSA-N 470.530 2.616 0 40 JFAB CCN(C(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)[C@@H]1CCS(=O)(=O)C1 9340197 QGOWGPROZNDCKV-MRXNPFEDSA-N 457.504 2.580 0 40 JFAB biogenic CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(=O)NCC(=O)Nc1ccc2c(c1)OCO2 9450867 CMGJSKQNMFQPBI-SFHVURJKSA-N 453.495 2.832 0 40 JFAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)Nc1ccc(-n2cnnn2)cc1 9492299 GGQOJSPJYYYXIU-IBGZPJMESA-N 480.529 2.970 0 40 JFAB O=C(CS(=O)(=O)c1cn(CC(=O)N2CCCC2)c2ccccc12)Nc1ccc(F)cc1F 9519630 ICJVWBAPIHQNJF-UHFFFAOYSA-N 461.490 2.954 0 40 JFAB COC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cc(Cl)ccc3OC)CC2=O)cc1 9525962 HHJMZCWLENFAHO-AWEZNQCLSA-N 460.870 2.670 0 40 JFAB O=C(CSc1ccc2nnc(CCNC(=O)c3ccccc3)n2n1)Nc1ccc(F)cc1 9578313 AYBOFZCDGXRPFM-UHFFFAOYSA-N 450.499 2.967 0 40 JFAB CCn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCC(=O)N1CCc2ccccc21 9699132 KSSGLLJCUNVYGM-UHFFFAOYSA-N 465.535 2.638 0 40 JFAB CCN(CC(=O)NCc1ccc(F)cc1)Cc1nc2cc(S(=O)(=O)N(C)C)ccc2n1CC 9713991 TVCWCJPDAAPWNS-UHFFFAOYSA-N 475.590 2.584 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 10021912 REKFVFAKIJDOMT-SFHVURJKSA-N 491.997 2.852 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3ccccc3Cl)CC2)c(C)c1 11026615 FQJCKPZSLMAQER-UHFFFAOYSA-N 450.944 2.647 0 40 JFAB CCCCOc1ccc(Br)cc1C(=O)N1CCNC(=O)[C@H]1CC(=O)OCCC 12137749 GNWFCKHTHLZIPN-MRXNPFEDSA-N 455.349 2.912 0 40 JFAB Cc1csc(CC(=O)N2CCN(C(=O)Cn3cnc4sc(-c5ccccc5)cc4c3=O)CC2)n1 12567734 DRQQFZIORFPJME-UHFFFAOYSA-N 493.614 2.803 0 40 JFAB CCOC(=O)c1ccc(OC[C@H](O)CN(c2nccs2)S(=O)(=O)c2ccccc2)cc1 12996651 ZSOPWVAHRUVNCB-QGZVFWFLSA-N 462.549 2.955 0 40 JFAB C[C@H]1CN(C(=O)CSc2nc3cc(S(=O)(=O)N4CCCCC4)ccc3o2)C[C@@H](C)O1 13118033 HJEIBGLXUDOSPT-GASCZTMLSA-N 453.586 2.730 0 40 JFAB O=C(c1csc(-c2ccc(F)cc2)n1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 15713230 HPBOKTFQDNBUFE-UHFFFAOYSA-N 489.550 2.867 0 40 JFAB COc1ccccc1N1CCN(C(=O)CN(C)S(=O)(=O)c2ccc3ccccc3c2)CC1 16187696 PQZJYVNJRPYLLE-UHFFFAOYSA-N 453.564 2.818 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N(C)C)c(NC(=O)/C=C/c2ccc(C(=O)NC)cc2)c1 24759235 WIZDNWIPBQDCRG-XNTDXEJSSA-N 458.584 2.795 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)c1cccc(CN2CCOCC2)c1 30851818 USHWCIQRTKMFTR-UHFFFAOYSA-N 452.536 2.967 0 40 JFAB CCCn1nnnc1Cn1cc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)ccc1=O 32823772 BRCJGROIGSJJHL-UHFFFAOYSA-N 478.578 2.684 0 40 JFAB CC(C)(C)OC(=O)Nc1ccc(CC(=O)N2CCN(C(=O)CNC(=O)C3CCCCC3)CC2)cc1 32921783 FGKLRJHDZPOMIV-UHFFFAOYSA-N 486.613 2.943 0 40 JFAB CCOC(=O)CCN1C(=O)[C@H]2[C@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5cccs5)[C@H]34)[C@@H]2C1=O 35053090 RBCZJILDZWSGIA-PQVIFUOASA-N 490.628 2.924 0 40 JFAB Cc1ccccc1[C@H]1c2sc(=O)[nH]c2S[C@H]2[C@H]1[C@H]1C[C@@H]2[C@H]2C(=O)N([C@@H](C)C(=O)O)C(=O)[C@H]12 40205446 PEYRPCFFNJIEBE-UZBXHMOISA-N 470.572 2.691 0 40 JFAB C[C@H]1CCCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccc(OC(F)(F)F)cc2)CC(=O)N3)C1 40388821 IHEWOQODZMQRBP-FZMZJTMJSA-N 465.432 2.969 0 40 JFAB CCCCn1c(N)c(N(Cc2ccccc2)C(=O)c2ccc(N(C)C)c(F)c2)c(=O)[nH]c1=O 48303011 QEYWAZUKTHRGTB-UHFFFAOYSA-N 453.518 2.971 0 40 JFAB CCOC(=O)C1=C(CN(C)Cc2ccccc2N2CCOCC2)NC(=O)N[C@@H]1c1ccccc1 57420914 CPHMIPSJARGJBE-XMMPIXPASA-N 464.566 2.826 0 40 JFAB Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)c1 58173776 PHZXFDJYFCPDHD-KRWDZBQOSA-N 471.583 2.582 0 40 JFAB Cn1ccnc1-c1sc(NC(=O)C2=CN3CCS(=O)(=O)N=C3C=C2)nc1-c1ccccc1 71794119 JVTASCPCKYNOSD-UHFFFAOYSA-N 466.548 2.647 0 40 JFAB COc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1I 106770313 PRZIFYCTENXWEQ-ZROIWOOFSA-N 472.304 2.959 0 40 JFAB Cc1ccc(C)c(N(CC(=O)N2CCN(C/C=C/c3ccccc3)CC2)S(=O)(=O)N(C)C)c1 216220625 CRJUDRDMRLHXIM-DHZHZOJOSA-N 470.639 2.774 0 40 JFAB CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 222423124 KLGFRXALLSVADV-HNNXBMFYSA-N 469.966 2.717 0 40 JFAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1 225088783 ONZGULUDODJQLB-UGKGYDQZSA-N 489.594 2.787 0 40 JFAB CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 225448513 WMWMVAKKTUHLKZ-OAQYLSRUSA-N 485.606 2.597 0 40 JFAB CCN1C[C@@H](c2cc(N3CCN(C)CC3)n3ncc(C(=O)Nc4ccc(Cl)cc4)c3n2)CC1=O 257214175 CKXCYSUCIJOBSQ-INIZCTEOSA-N 481.988 2.723 0 40 JFAB Cc1cccc(CN(C(=O)CN(c2ccccc2F)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1 260764638 USZMRSFEINCKQK-GOSISDBHSA-N 463.575 2.842 0 40 JFAB CCOc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@H](CC)C(=O)NC)S(C)(=O)=O)cc1 260853956 COVUBNMIACENRQ-JOCHJYFZSA-N 475.611 2.713 0 40 JFAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc(Cl)c1OCC(=O)O 408551176 LYNAONSPVQJBPR-OQLLNIDSSA-N 468.915 2.861 0 40 JFAB COc1ccc(C)cc1NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl 408602041 HNCRCRSLZGABJX-UHFFFAOYSA-N 454.932 2.695 0 40 JFAB COCCCNC(=O)c1ccccc1NC(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 408629383 ACPHYWFFRFDWMH-UHFFFAOYSA-N 467.975 2.819 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCC3)c2)cc1 408693002 ASECRUOMYBGIOA-UHFFFAOYSA-N 495.623 2.763 0 40 JFAB CCOc1cc(/C=C2/SC(=O)N(CCOC)C2=O)c(Br)cc1OCC(=O)O 409130801 UXKKRYGMQPSJCH-VGOFMYFVSA-N 460.302 2.994 0 40 JFAB COC(=O)C[C@H](c1oc(CN2CCc3ccccc3C2)cc(=O)c1O)c1cnn2cccnc12 524730808 YBQBAWXIPMYCMX-IBGZPJMESA-N 460.490 2.641 0 40 JFAB biogenic CCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1cccc2ccccc12 2322692 OBWRITKOPLLWAU-INIZCTEOSA-N 454.552 2.909 0 40 JFAB O=C(CCc1cc(Cl)no1)N(CCS(=O)(=O)N1CCCCCC1)Cc1ccncc1 9061002 WBTYDHYAYZZTON-UHFFFAOYSA-N 454.980 2.890 0 40 JFAB CCOC(=O)c1cc(CC)sc1NC(=O)CN1C(=O)N[C@](C)(c2ccc3c(c2)OCO3)C1=O 9092730 CXAJSEMCKHYADE-JOCHJYFZSA-N 473.507 2.622 0 40 JFAB COC(=O)c1cn(CC(=O)O[C@@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)c2ccccc12 9222505 BIRWVKFXYPAXFE-KRWDZBQOSA-N 465.506 2.835 0 40 JFAB CCn1cc(C(=O)N[C@@H](CC(C)C)C(=O)NCc2cccnc2)c(=O)c2cc3c(cc21)OCO3 9411012 VMEJWHDKGIUABE-IBGZPJMESA-N 464.522 2.606 0 40 JFAB CCN(CC(=O)NC(C)C)C(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCCC1 9491743 KDDLSVAKRXRTKL-UHFFFAOYSA-N 478.659 2.838 0 40 JFAB COc1ccccc1NC(=O)C1=C(C)Nc2nnnn2[C@@H]1c1cc(OC)c(OC)cc1OC 9731858 UZYBQAMSJSWMBY-HXUWFJFHSA-N 452.471 2.635 0 40 JFAB CN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)c2ccc3ccccc3c2)CC1 9882879 MCHSKKCSKQBUPH-UHFFFAOYSA-N 494.617 2.865 0 40 JFAB Cc1nc(SCC(=O)N(Cc2ccccc2)C(C)C)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1 9964882 JEVORYLHIOUTQJ-UHFFFAOYSA-N 469.611 2.984 0 40 JFAB CC(C)[C@H](NC(=O)C1CCCCC1)C(=O)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 10084685 APNLLYSCBRYVCW-FQEVSTJZSA-N 471.570 2.519 0 40 JFAB C[C@H]1CCCC[C@@H]1NC(=O)[C@@H](C)OC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 10794125 DRFBXFKDWCWREY-KHYOSLBOSA-N 472.991 2.601 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1ccc2c(c1)OCCCO2 12895271 XHQRQISQNNFKEI-UHFFFAOYSA-N 478.592 2.908 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)NCc2ccco2)cc1)C1CCN(C(=O)c2ccco2)CC1 12932972 XPJARVCBVVWICF-UHFFFAOYSA-N 457.508 2.842 0 40 JFAB C[C@@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CC(=O)c2ccc(NC(=O)c3ccccc3)cc2)C1=O 13163501 CMIBPZPVLHJKQE-SANMLTNESA-N 495.499 2.565 0 40 JFAB COc1ccc(OC)c(NC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)c1 13940785 HCYJDWNQFPWPSH-UHFFFAOYSA-N 490.319 2.713 0 40 JFAB COc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccccc3OC)nc2O)cc1 16954614 AHIOCONKFWYMCU-UHFFFAOYSA-N 461.521 2.763 0 40 JFAB CCCN(C(=O)c1nn(-c2cccc(C(F)(F)F)c2)c(C)cc1=O)[C@@H]1CCS(=O)(=O)C1 18085429 RKRBVSFJQNCUCG-MRXNPFEDSA-N 457.474 2.599 0 40 JFAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)Cc2ccccc2)cc1 21025757 BNBSDLDGPZGUGT-UHFFFAOYSA-N 468.531 2.931 0 40 JFAB O=C(CSc1nc(=O)n(CCN2CCOCC2)c2c1CCC2)Nc1ccccc1C(F)(F)F 22908824 NAVIFKWHTHKFRB-UHFFFAOYSA-N 482.528 2.814 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)C1CCN(S(=O)(=O)Cc2cccc(C)c2)CC1 24612324 SYYGNVHXUJQXOS-UHFFFAOYSA-N 490.578 2.979 0 40 JFAB CN(CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccc(C(F)(F)F)cn1 25764833 CRTKDWCUOGEKLQ-UHFFFAOYSA-N 492.907 2.850 0 40 JFAB O=C(N[C@H](NC(=S)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl)c1ccco1 26841620 LTFFBQGQKWZKLL-XWCIJXRUSA-N 489.812 2.861 0 40 JFAB biogenic COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N(C)CCCc1ccc(OC)c(OC)c1 29399949 SFGBBWSRBACVFI-UHFFFAOYSA-N 492.594 2.580 0 40 JFAB COc1cc(C(=O)N(Cc2nc3ccccc3c(=O)[nH]2)C(C)C)cc(Cl)c1OCC(N)=O 32879772 SFATYYCYZXKEEQ-UHFFFAOYSA-N 458.902 2.500 0 40 JFAB Cc1cc(C)c(NC(=O)CNC(=O)CN2CCC[C@H](c3nnc4n3CCCCC4)C2)c(C)c1 32894956 CWVUFPBDVYBPBL-FQEVSTJZSA-N 452.603 2.864 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC 33406052 SQCJSPIJQQSVFJ-FJWZAKCXSA-N 494.569 2.824 0 40 JFAB O=C(O)c1cccc(S(=O)(=O)Nc2cccc(S(=O)(=O)Nc3ccccc3C(=O)O)c2)c1 35198419 HXSRDGFHBVLOBK-UHFFFAOYSA-N 476.488 2.685 0 40 JFAB O=C(O)c1cccc(C(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NS(=O)(=O)c4ccccc4)c(=O)n2C3)c1 35415741 KUZNTPWLNQVYTG-QFBILLFUSA-N 493.541 2.607 0 40 JFAB biogenic,in-vitro CCCN(CC(=O)c1c(N)n(CCC)c(=O)[nH]c1=O)[C@H](C)c1ccccc1Br 40122956 KWMPVVLHZBUTME-CYBMUJFWSA-N 451.365 2.947 0 40 JFAB COCCCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(C)cc2Br)c1=O 44841228 LJFHKPGRBCHRJV-UHFFFAOYSA-N 460.328 2.909 0 40 JFAB COC(=O)C1=C(CN2CCC(NC(=O)OC(C)(C)C)CC2)NC(=O)N[C@@H]1c1ccc(F)cc1 67204811 JDQNINNGOYHQEU-LJQANCHMSA-N 462.522 2.596 0 40 JFAB COc1cccc(Cn2c(=O)c3sccc3n(CC(=O)NCc3ccc(F)cc3F)c2=O)c1 67205692 OJFKDBDWYJJHFG-UHFFFAOYSA-N 471.485 2.876 0 40 JFAB Cc1ncsc1CN1C(=O)CO[C@H](c2ccc(NS(=O)(=O)c3ccccc3)cc2)[C@H]1CO 72321193 XLBZESMHXSHWAG-DENIHFKCSA-N 473.576 2.713 0 40 JFAB biogenic,in-vitro COc1cccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(Cl)c(Cl)c3)C2)c1 138678741 WDTWYFZBHANRNY-CYBMUJFWSA-N 480.304 2.677 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCCc1ccc(OC)c(OC)c1 223538276 AUGNHXQOWOWWGB-UHFFFAOYSA-N 476.595 2.788 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 224204116 FRKCVOXONOREJK-NRFANRHFSA-N 463.575 2.844 0 40 JFAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 225707125 LSBQOXGWKYCEOO-HXUWFJFHSA-N 463.575 2.924 0 40 JFAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC(N)=O)cc2)Cc2ccccc2)cc1 226009365 SUCZGENEWJSQHF-UHFFFAOYSA-N 467.547 2.553 0 40 JFAB COc1ccc(F)cc1S(=O)(=O)N(C)CC(=O)N1CCc2cc(Br)ccc21 226068670 AEOHIDOUTIPULP-UHFFFAOYSA-N 457.321 2.807 0 40 JFAB CNC(=O)[C@H]1CN(C(=O)c2cccnc2Nc2ccc(OC)cc2)CCN1Cc1ccccc1 257270693 MVGVQQCREQRIEG-HSZRJFAPSA-N 459.550 2.906 0 40 JFAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N[C@H](C)COc1ccc(OC)cc1 260746038 QLWYZOUEENAEFT-IERDGZPVSA-N 450.557 2.832 0 40 JFAB CCc1ccc(N([C@@H](C)C(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)cc1 260912163 AKQZUONNTJKCDB-CVEARBPZSA-N 452.598 2.684 0 40 JFAB CCCCOC(=O)c1ccc(NC(=O)[C@H](C)NS(=O)(=O)c2ccc(OC)c(OC)c2)cc1 408584934 WTTXTASRTWEZQQ-HNNXBMFYSA-N 464.540 2.966 0 40 JFAB COc1cc(-c2nnc(SCC(=O)NC(=O)NCc3ccccc3)n2C)cc(OC)c1OC 1036531 HXEIJSLWOFAIBU-UHFFFAOYSA-N 471.539 2.626 0 40 JFAB O=C1CN(C(=O)CN2C(=O)N[C@](Cc3ccccc3)(c3ccccc3)C2=O)c2ccccc2N1 3599323 XFCIIMZVDSXXIY-AREMUKBSSA-N 454.486 2.662 0 40 JFAB Cc1ccc2cc(CN(CCCO)S(=O)(=O)c3cccc4nsnc34)c(=O)[nH]c2c1C 8586333 OXRNAMYBKLFIET-UHFFFAOYSA-N 458.565 2.723 0 40 JFAB COc1ccc2c(CC(=O)Nc3ccc(OC)c(S(=O)(=O)N4CCOCC4)c3)coc2c1 8684413 ONJUXYWJAWUEST-UHFFFAOYSA-N 460.508 2.652 0 40 JFAB CCOC(=O)c1cnc(SCC(=O)O[C@@H](C)C(=O)Nc2ncc(Cl)cc2Cl)nc1N 9127230 BRUPNGREVHSLPW-QMMMGPOBSA-N 474.326 2.600 0 40 JFAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CCCNC(=O)c1ccc(Cl)cc1 9127484 MVNRLXCYACMBSA-UHFFFAOYSA-N 453.948 2.748 0 40 JFAB COc1ccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)n2)cc1 9130317 OSCQPJZJPYOVPE-UHFFFAOYSA-N 483.531 2.751 0 40 JFAB O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 9155910 HPBWNXJSODDHBZ-UHFFFAOYSA-N 494.598 2.658 0 40 JFAB C[C@H](NC(=O)c1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1)c1ccc(-n2ccnc2)cc1 9317690 YSOHEJZAVVUORP-LAUBAEHRSA-N 454.552 2.821 0 40 JFAB COc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(N4CCCC4=O)cc3)CC2)c1 9410607 JWSDCIWTCFJGGZ-UHFFFAOYSA-N 457.552 2.861 0 40 JFAB Cc1cc(=O)c(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)nn1-c1ccccc1 9531159 RUHYHKKSDFSHJG-UHFFFAOYSA-N 492.601 2.566 0 40 JFAB C[C@@H](Sc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2)C(=O)N1CCNC1=O 9603466 IZHWZCQBSMLNCI-CQSZACIVSA-N 451.508 2.755 0 40 JFAB COc1ccc(Cl)cc1-c1n[nH]c(SCC(=O)N(CC(C)C)[C@H]2CCS(=O)(=O)C2)n1 9666189 PNACPDFJJOXWOW-AWEZNQCLSA-N 473.020 2.898 0 40 JFAB CCN(CC)S(=O)(=O)c1cc(C(=O)O[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)ccc1C 9672100 PUMPFHPWWNCTPA-INIZCTEOSA-N 476.551 2.616 0 40 JFAB 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2.621 0 40 JFAB O=C(Cn1cnc2ccccc2c1=O)Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2 9120276 QRRGLOPVZQBIAJ-UHFFFAOYSA-N 456.458 2.694 0 40 JFAB Cc1ccc(-c2csc3ncn(CC(=O)N4Cc5ccccc5C[C@H]4C(N)=O)c(=O)c23)cc1 9217116 RGHOMUNYCGBRGZ-FQEVSTJZSA-N 458.543 2.872 0 40 JFAB Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)OCC(=O)N(CC(C)C)[C@@H]1CCS(=O)(=O)C1 9317490 GCQPBIBUPGGHPI-RQWLHQTBSA-N 473.595 2.717 0 40 JFAB COc1ccc(-n2c(SCC(=O)c3c(N)n(C4CC4)c(=O)[nH]c3=O)nc3ccccc32)cc1 9466260 DKEJUMOBKVNBQI-UHFFFAOYSA-N 463.519 2.776 0 40 JFAB CCNc1cc(C)nc(N2CCN(C(=O)c3ccccc3I)CC2)n1 9620351 ZFLMJEBLWSGKIL-UHFFFAOYSA-N 451.312 2.784 0 40 JFAB O=C(CN1CCC(C(=O)N2CCCCCC2)CC1)Nc1cc2[nH]c(=O)[nH]c2cc1Br 9862839 HJUFLHYZVBFQNG-UHFFFAOYSA-N 478.391 2.672 0 40 JFAB Cc1nc2c(c(C)nn2C)c(C)c1CCC(=O)N1CCC(NS(=O)(=O)c2cccs2)CC1 11369180 ZRNDEKNOSLEFNE-UHFFFAOYSA-N 475.640 2.857 0 40 JFAB C[C@@H](C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O 12531426 XDUWESNVDBWOPE-BPUTZDHNSA-N 451.445 2.820 0 40 JFAB CC(=O)NCc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)C(C)(C)C)s1 12561074 VVYAZFHONBUEBX-UHFFFAOYSA-N 451.570 2.530 0 40 JFAB Cc1cccc(N(CC(=O)NC(C)(C)C)C(=O)C[S@](=O)CC(=O)Nc2ccc(F)cc2)c1 12708549 GDUACTFDICQMHP-YTTGMZPUSA-N 461.559 2.769 0 40 JFAB Cc1ccc(CNC(=O)c2nnc(CN3C(=O)N[C@@](C)(c4ccc(F)cc4)C3=O)s2)cc1 12886512 WRLDDVIXRVULMZ-QFIPXVFZSA-N 453.499 2.883 0 40 JFAB O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)Nc1ccc(OC(F)F)cc1 12976958 FTHVAUFYOPZZLJ-UHFFFAOYSA-N 465.522 2.722 0 40 JFAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)ccc1OC 15589557 NLDHUBCHFFXALR-UHFFFAOYSA-N 478.523 2.551 0 40 JFAB COCCn1nnnc1[C@H](c1ccc2ncccc2c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 19594015 NPIGUYZNXNPKDW-VWLOTQADSA-N 487.564 2.504 0 40 JFAB CCN(c1ccc(OCC(=O)NCCCn2ccnc2)cc1)S(=O)(=O)c1ccc(C)cc1 19938057 TXLNMCQZFIPORM-UHFFFAOYSA-N 456.568 2.992 0 40 JFAB CC[C@H](C)NC(=O)Cn1c(=O)n(CCCCC(=O)NCCc2ccccc2)c(=O)c2ccccc21 20153030 PRZOQILUILVUPT-FQEVSTJZSA-N 478.593 2.607 0 40 JFAB Cn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)N1CCc2ccccc21 20193903 DWCWMIXGDCXDPR-UHFFFAOYSA-N 475.571 2.602 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1 20898483 UTRKJCSRCCPSIJ-UHFFFAOYSA-N 476.551 2.671 0 40 JFAB CN(C)S(=O)(=O)c1ccc(C(=O)N(CCN2CCOCC2)c2nc3ccc(F)cc3s2)cc1 22998515 ILZJYAYTPNTVGT-UHFFFAOYSA-N 492.598 2.665 0 40 JFAB Cc1ccccc1-n1ccnc1SCC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 24174278 ZCLSQXHLHKNTAC-UHFFFAOYSA-N 486.619 2.610 0 40 JFAB CN(C)[C@@H](CNC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccsc1 26392755 GGBUNFWPFOWYBF-SFHVURJKSA-N 457.021 2.720 0 40 JFAB COCCNC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 27457440 ZNZBLRDLPKHSIU-INIZCTEOSA-N 479.986 2.756 0 40 JFAB CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CCCN(C(=O)N4CCCC4)C3)CC2)cc1 32922044 SXVJQNIYMQWBPE-OAQYLSRUSA-N 476.643 2.571 0 40 JFAB CCOc1ccc(S(=O)(=O)NCCC(=O)N2CCCN(CC3CCCCC3)CC2)cc1 40157548 KKHYPIIOIOAHCM-UHFFFAOYSA-N 451.633 2.868 0 40 JFAB Cn1cc(/C=C2/CN(Cc3ccccc3)Cc3c2nc2ccccc2c3C(=O)O)c(=O)n(C)c1=O 95947456 AHCNIWOIUOVOOK-PDGQHHTCSA-N 468.513 2.887 0 40 JFAB CN1CCN(C(=O)C[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc23)c2ccnn2C)CC1 96113902 PAUFGPQXWQNTGF-GOSISDBHSA-N 488.544 2.901 0 40 JFAB biogenic COc1ccc(OC)c(C2=NS(=O)(=O)N(C)C(C(=O)N3C[C@]4(C)C[C@@H]3CC(C)(C)C4)=C2)c1 101559456 HVOALKYGJTVGBI-NPMXOYFQSA-N 461.584 2.994 0 40 JFAB COc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1 222877494 BFILDZHNFONVSS-KRWDZBQOSA-N 493.601 2.932 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C 224122751 VCOKTZNHTFYLTN-QFIPXVFZSA-N 488.654 2.860 0 40 JFAB CCc1ccc(O[C@@H](CC)C(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 224492204 KENOZKZZPVTXCO-QHCPKHFHSA-N 476.595 2.623 0 40 JFAB CS(=O)(=O)N(CC(=O)NCc1ccc(CN2CCOCC2)cc1)c1cccc2ccccc12 224550177 KIYYIQPWUCAKNC-UHFFFAOYSA-N 467.591 2.754 0 40 JFAB COc1ccc(S(=O)(=O)N(C)CC(=O)NCCSCc2ccc(C)cc2)cc1OC 225483830 ZQGAPQDUPCWVOC-UHFFFAOYSA-N 452.598 2.682 0 40 JFAB COC(=O)c1ccc(OC)c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c1 225540420 LHLXNYQHDUHBCX-OAHLLOKOSA-N 450.488 2.660 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)Nc1nnc(SC(C)C)s1 225759694 IRKQTJBEZJIHOV-UHFFFAOYSA-N 486.641 2.639 0 40 JFAB COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Cc3noc(C(C)C)n3)cc2)cc1 226088008 QDZAFKBSJILWAI-UHFFFAOYSA-N 488.566 2.726 0 40 JFAB CC(=C/c1ccccc1)/C=N/N=C1/S[C@H](CC(=O)NCC(=O)O)C(=O)N1Cc1ccco1 255960461 DLZGYZUAZLZQDD-VJAUOWFWSA-N 454.508 2.760 0 40 JFAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(C(N)=O)cc2)C1 408701074 QXCXXZBAIKSYOO-SFHVURJKSA-N 459.568 2.957 0 40 JFAB CN1C(=O)/C(=C/c2cc(Br)cc(I)c2O)N(C)C1=S 409035569 JHYIRGXKUJWYRN-WTKPLQERSA-N 453.099 2.789 0 40 JFAB CC(C)N1CC(=O)NCCCCCOc2ccc(CCC(=O)N3CCCN(C)CC3)cc2C1 643575016 AXIIAUSUVLRBIM-UHFFFAOYSA-N 458.647 2.673 0 40 JFAB CO[C@H]1C=C[C@@](C)(O)[C@H](SC[C@@H](NC(C)=O)C(=O)O)CC(=O)O[C@H](C)[C@@H](C)CCC=C1C 1772591816 QOVSNKZSGKQJRI-QDAPCJIVSA-N 471.616 2.698 0 40 JFAB CCOC(=O)c1ccc(Cn2c(C)cc(=O)n(Cc3ccc(C(=O)OCC)cc3)c2=O)cc1 1748568 GUFRXHUDRJXPJE-UHFFFAOYSA-N 450.491 2.768 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(C)c4ccccc43)c(=O)n2[C@@H]1c1ccc(Cl)cc1 2277503 TYIDTHOAPMVGQK-GOBJLOIFSA-N 493.972 2.798 0 40 JFAB Cc1ccc(-n2nc3c(c2NC(=O)c2ccc(S(=O)(=O)N4CCCC4)cc2)C[S@](=O)C3)cc1 2494137 MFDRYFOGVRSBPI-JGCGQSQUSA-N 484.603 2.980 0 40 JFAB O=C(OCc1nc2ccccc2c(=O)[nH]1)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 3314985 OOTPPKABWYWXAK-NRFANRHFSA-N 453.454 2.874 0 40 JFAB COc1ccc(N(CC(=O)Nc2ccc(C(N)=O)cc2)S(=O)(=O)c2ccccc2F)cc1 3330828 SZTRHSNVHYHRMF-UHFFFAOYSA-N 457.483 2.767 0 40 JFAB CCOC(=O)[C@@](O)(c1ccc(N[C@@](NC(C)=O)(C(=O)OCC)C(F)(F)F)c(C)c1)C(F)(F)F 4047834 MMPFIHNQKYQBSV-IRXDYDNUSA-N 488.381 2.678 0 40 JFAB NC(=O)c1nsc(C(=O)N(c2ccc(F)cc2)[C@H](C(=O)NC2CCCC2)c2ccncc2)c1N 6444841 UOEYKZUGAPEOPA-IBGZPJMESA-N 482.541 2.805 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)C[C@@H](C)c3ccccc3)CC2)c(C)c1 8753602 ONGPZOFKMMIBBQ-LJQANCHMSA-N 458.580 2.873 0 40 JFAB CC(C)C[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H]2Cc3ccccc3CN2)CC1)C(=O)O 8791457 XIEJCHOGJRXGND-ZEQRLZLVSA-N 477.605 2.877 0 40 JFAB biogenic COC(=O)c1cc(NC(=S)NC(=O)c2c(F)c(F)c(OC)c(F)c2F)cc(C(=O)OC)c1 8833268 GWNXAHVITKSVKG-UHFFFAOYSA-N 474.388 2.952 0 40 JFAB Cn1nc(-c2ccc(Cl)cc2)cc1NC(=O)COC(=O)CN1C(=O)COc2ccccc21 8986949 JTAQIPLWUVMZQC-UHFFFAOYSA-N 454.870 2.648 0 40 JFAB COc1ccc(CCC(=O)N[C@]2(C(F)(F)F)N=C(O)N(Cc3cc(OC)cc(OC)c3)C2=O)cc1 9192422 MBODPJQDCFASCQ-QFIPXVFZSA-N 495.454 2.976 0 40 JFAB O=C(CSc1ncccc1C(=O)Nc1ccc(-n2cnnn2)cc1)Nc1ccc2c(c1)OCO2 9257761 FMHPNVBJNSGORT-UHFFFAOYSA-N 475.490 2.769 0 40 JFAB C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N3CCCC3)c1)C2=O 9378030 VZRXJKQSHRCQQT-QKKBWIMNSA-N 482.990 2.564 0 40 JFAB COc1cc(C)c(CN(C)C(=O)CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)cc1OC 9414793 UWEDDMDJZGYXIV-RUZDIDTESA-N 451.523 2.754 0 40 JFAB Cn1cnc2c1c(=O)n(CC(=O)Nc1cc(C(F)(F)F)ccc1NC1CCCCC1)c(=O)n2C 9467427 UXDVIBITHQSTTK-UHFFFAOYSA-N 478.475 2.836 0 40 JFAB Cc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCN(C)CC2)cc1 9492637 UWNUWNGUJQYTRC-UHFFFAOYSA-N 492.667 2.722 0 40 JFAB CCN(CC(=O)NCc1cccs1)C(=O)CN1C(=O)N[C@](C)(c2cccc3ccccc23)C1=O 9513430 FCWFDWOIDMZBDZ-RUZDIDTESA-N 478.574 2.833 0 40 JFAB Cc1ccc(N2C[C@H](C(=O)Nc3nnc(SCC(=O)NC[C@H]4CCCO4)s3)CC2=O)cc1C 9517976 RKAFCMRANSDDKQ-NVXWUHKLSA-N 489.623 2.534 0 40 JFAB CCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OS(=O)(=O)c1ccc(OC)c(OC)c1 9761638 YQZYXZAROLXZIP-UHFFFAOYSA-N 494.909 2.848 0 40 JFAB O=C(c1ccc(Cl)cc1)N1CCC(C(=O)N2C[C@H](C(=O)N3CCOCC3)Oc3ccccc32)CC1 9779753 QZHROTCWPPKNAT-HSZRJFAPSA-N 497.979 2.845 0 40 JFAB CC(=O)NC1=NN(C(C)=O)[C@@]2(S1)C(=O)N(CCOc1ccc(C)cc1)c1ccc(C)cc12 9872031 SQNAWKAGNIDWOM-QHCPKHFHSA-N 452.536 2.884 0 40 JFAB COc1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(OC)c(OC)c3)n2C)c1 10039139 WDVTVTIMOKWAEA-UHFFFAOYSA-N 471.539 2.502 0 40 JFAB CCCCOc1ccc(C(=O)Nc2ccc3ncn(CC(=O)N4CCOCC4)c(=O)c3c2)cc1 12410723 LBQSFCGPZYZQLR-UHFFFAOYSA-N 464.522 2.687 0 40 JFAB COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 12660491 WNFLHMRCNSIPIT-KGLIPLIRSA-N 499.365 2.937 0 40 JFAB biogenic COc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3Br)CC2)c(OC)c1OC 12732184 NJSHYCDFUXTQNM-UHFFFAOYSA-N 499.383 2.622 0 40 JFAB O=C(c1ccc(-n2cnc3ccccc3c2=O)cc1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 13016859 VNXGJNDQVRIFNF-UHFFFAOYSA-N 492.532 2.672 0 40 JFAB C[C@@H](Sc1nnc(C2CC2)n1Cc1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 13117006 QGRLOQHKRKEXLV-CQSZACIVSA-N 457.581 2.971 0 40 JFAB CCOc1ccc(OCCNC(=O)CN(CC)Cc2nc3cc(Cl)ccc3c(=O)[nH]2)cc1 14138694 VGYPNLNQLKVZIH-UHFFFAOYSA-N 458.946 2.992 0 40 JFAB CC[C@@H](C)N1C(=O)[C@@H]2[C@@H](CCSC)N[C@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O 16022044 HCIOYYUACOXVCD-PGHPUMOWSA-N 466.401 2.721 0 40 JFAB CCOc1ccc(NS(=O)(=O)c2cc(NC(C)=O)ccc2OC)cc1S(=O)(=O)N1CCCC1 16127493 PKGQZIRWKIQFSZ-UHFFFAOYSA-N 497.595 2.638 0 40 JFAB Cc1ccc(C(=O)NCc2ccc(CN3CCCCC3)cc2)cc1S(=O)(=O)N1CCOCC1 16506570 KWAIVOIRBWNDAP-UHFFFAOYSA-N 471.623 2.932 0 40 JFAB O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 20452077 SBTQKXKQRCTARA-UHFFFAOYSA-N 464.503 2.897 0 40 JFAB Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)CC1 20460532 WONSLFQCAHVPGV-UHFFFAOYSA-N 499.633 2.610 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3ccccc3OC)CC2)NC(=O)N[C@@H]1c1ccc(C)cc1 20560286 LUAZEQAAFXBIFL-XMMPIXPASA-N 464.566 2.997 0 40 JFAB CN(c1ccc(OCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1)S(C)(=O)=O 22230839 JBMQJCFQPODVIQ-UHFFFAOYSA-N 471.501 2.829 0 40 JFAB Cc1nc(COc2ccccc2C(=O)Nc2cccc(S(=O)(=O)NC3=NCCC3)c2)no1 22458613 PGOKKAKRVJUTKM-UHFFFAOYSA-N 455.496 2.680 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3ccccc3OCc3noc(C)n3)CC2)c1 23687998 QOKJQHJCHQDHAH-UHFFFAOYSA-N 470.551 2.721 0 40 JFAB CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(NC(=O)[C@H](C)n2cncn2)cc1 31138495 GDPPSVTZYSVUGB-OYHNWAKOSA-N 459.510 2.645 0 40 JFAB COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 32747842 OAXQQDLFXPBONY-AOMKIAJQSA-N 487.553 2.608 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccccc2C(=O)NC2CCCC2)cc1 32978666 BROHQNWGVXWTEF-HNNXBMFYSA-N 472.567 2.623 0 40 JFAB COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)C[C@H](O)[C@@]34O[C@@](O)(CC[C@]3(C)[C@@H]1C2)OC4(C)C 35465357 ZFKOTULZHLMUJE-GDKDECMWSA-N 460.523 2.759 0 40 JFAB biogenic,in-vitro C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3cccc(CN4CCOCC4)c3)cc2)C[C@@H](C)O1 48302817 RMRARNLXVZSWPX-KDURUIRLSA-N 473.595 2.569 0 40 JFAB CCOc1ccccc1N1CCN(CC2=C(C(=O)OC)[C@@H](c3ccc(OC)cc3)NC(=O)N2)CC1 57414854 PCTUDCFAAAGMPF-XMMPIXPASA-N 480.565 2.697 0 40 JFAB Cc1ccc([C@H]2[C@@H](N3CSCC3=O)C(=O)N2C2CCN(C(=O)c3ccco3)CC2)cc1C 58016584 RTPFMYAMPONAEP-FCHUYYIVSA-N 453.564 2.986 0 40 JFAB CCCS(=O)(=O)N1CCC[C@H]1C(=O)N1CCCN(C(=O)Nc2cccc(Cl)c2)CC1 60291694 UKGKQKKVBRQNKD-SFHVURJKSA-N 456.996 2.610 0 40 JFAB COc1ccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3cc(OC)cc(OC)c3)c2=O)cc1 67694800 KLIRAJITLABVQO-UHFFFAOYSA-N 481.530 2.938 0 40 JFAB COC(=O)c1ccc(NC(=O)CN2C(=O)C[C@@](C)(c3ccc(Br)cc3)C2=O)cc1 72313425 RNLNNNSCLMYJBQ-NRFANRHFSA-N 459.296 2.891 0 40 JFAB CC(C)c1ccccc1OCCNC(=O)[C@@H](C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 223774935 SSJJVURHWVSOAZ-QGZVFWFLSA-N 462.568 2.931 0 40 JFAB O=C(NCc1ccc(CN2CCOCC2)cc1)C1CCN(S(=O)(=O)CCCc2ccccc2)CC1 224565806 MOOVPRAKLBAJQT-UHFFFAOYSA-N 499.677 2.810 0 40 JFAB CCCSc1nnc(NC(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)s1 224847832 NVHWWTACKQOZQY-UHFFFAOYSA-N 458.587 2.954 0 40 JFAB COC(=O)CSc1nnc(NC(=O)CCCN(c2cc(Cl)ccc2C)S(C)(=O)=O)s1 225766745 JOGKVGFLMPLTPJ-UHFFFAOYSA-N 493.032 2.950 0 40 JFAB COc1ccc(OC)c2c1CN(c1ccnc(N3Cc4c(OC)ccc(OC)c4[C@@H](O)C3)n1)C[C@H]2O 245237209 GGXYHYVKUYVEOU-MSOLQXFVSA-N 494.548 2.618 0 40 JFAB CS(=O)(=O)N1CCC[C@@]12CCN(CC(=O)N1c3ccccc3Sc3ccccc31)C[C@@H]2O 257220339 DKLFUNXFMNEOOE-GMAHTHKFSA-N 473.620 2.677 0 40 JFAB CC(=O)Nc1cc(NC(=O)CN2CC[C@@H]3[C@@H](c4ccccc4)N(C)C[C@]3(NC(C)=O)C2)ccc1C 257269424 MPXFKEGEMIPTER-MVNQZMKCSA-N 477.609 2.775 0 40 JFAB COc1ccc(OC)c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)c(OC)c3)C2)c1 408561614 UDQNAYMMBIJPFD-HNNXBMFYSA-N 464.540 2.760 0 40 JFAB COc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCc4ccco4)CC3=O)cc2)cc1 408616064 VJVNHTKWGSBKIS-KRWDZBQOSA-N 463.490 2.975 0 40 JFAB Cc1ncsc1CN1CCCCCc2cc(C(=O)N(C)C)ccc2OC[C@@H](O)[C@@H](O)CC1 1615122341 QXTVGTIOWHDGFO-LEWJYISDSA-N 461.628 2.873 0 40 JFAB COc1ccccc1S(=O)(=O)N[C@@H]1CO[C@@]2(CCCN(c3cc(C(F)(F)F)ncn3)C2)C1 2056226316 PCIAQGMDVWEECX-LIRRHRJNSA-N 472.489 2.610 0 40 JFAB Cc1cc(O)c2c(C)c(CC(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)c(=O)oc2c1 2129335 BXYVUWUDWGNRHN-SFHVURJKSA-N 450.447 2.657 0 40 JFAB biogenic CCCOc1ccc(/C=c2\sc3nc(=O)c(Cc4ccc(F)cc4)nn3c2=O)cc1OCC 2421795 BWNGWDVPENKDOI-STZFKDTASA-N 467.522 2.976 0 40 JFAB Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(C)c(S(=O)(=O)N2CCOCC2)c1 3217243 FEXCDRACNLFWJK-UHFFFAOYSA-N 466.943 2.773 0 40 JFAB CCCn1c(N)c(C(=O)CSc2nnc(-c3ccoc3C)n2-c2ccccc2)c(=O)[nH]c1=O 3332850 UHKGOBYCHHHYSW-UHFFFAOYSA-N 466.523 2.653 0 40 JFAB CC(C)CCNC(=O)[C@H](C)N(C(=O)c1snc(C(N)=O)c1N)c1cnc2ccccc2c1 6076938 IXBBTCUPZSTCSL-ZDUSSCGKSA-N 454.556 2.570 0 40 JFAB CCS(=O)(=O)N1CCC(c2nc(O)c3nnn(Cc4ccc(Cl)cc4Cl)c3n2)CC1 6161820 NWJWCOJRJKGJHN-UHFFFAOYSA-N 471.370 2.811 0 40 JFAB COc1cc2cc(CN(C[C@@H]3CCCO3)S(=O)(=O)c3ccccc3)c(=O)[nH]c2cc1OC 6239417 NCLAUKOZCNWTJW-SFHVURJKSA-N 458.536 2.915 0 40 JFAB COc1cc([C@@H]2OC(=O)[C@H]3[C@@H]2C(=O)O[C@H]3c2ccc(OC(C)=O)c(OC)c2)ccc1OC(C)=O 8384502 TZUOQQNNRRRFIM-CMOCDZPBSA-N 470.430 2.683 0 40 JFAB biogenic,in-vitro Cn1c(-n2ncc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(Cl)c2=O)nc2ccccc21 8973528 MPEPQCWRRRNHNF-UHFFFAOYSA-N 478.940 2.824 0 40 JFAB CC(C)CN(C(=O)CCC(=O)N[C@@H](c1ccccc1)C1CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 9154416 UTLZMKFSOOIBBG-QFIPXVFZSA-N 483.613 2.812 0 40 JFAB Cc1cccc(N2CCN(C(=O)[C@H](NC3=NS(=O)(=O)c4ccccc43)C(C)C)CC2)c1C 9220777 JFUUPGRPNKWZAI-JOCHJYFZSA-N 454.596 2.715 0 40 JFAB O=C(CSc1nccn1-c1cccc(F)c1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 9222500 DTAYHPIVXFVAJL-UHFFFAOYSA-N 476.555 2.763 0 40 JFAB Cc1ccc(NC(=O)COC(=O)Cc2ccc(Br)cc2)cc1S(=O)(=O)N(C)C 9373549 YHQMGZOUPJWKRE-UHFFFAOYSA-N 469.357 2.732 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)COc2ccccc2C)c1 9545502 BPUYMWUZCMWVCT-UHFFFAOYSA-N 461.584 2.880 0 40 JFAB CCN(C(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1)[C@H]1CCS(=O)(=O)C1 9612658 MEYBEOTWBFYSIA-FQEVSTJZSA-N 467.547 2.732 0 40 JFAB O=C(OCC(=O)N1CCC(c2ccccc2)=N1)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O 9666482 PASIRHFQILFYIB-UHFFFAOYSA-N 457.442 2.869 0 40 JFAB Cc1ccc(-n2c(SCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)nnc2-c2cccnc2)c(C)c1 9717183 WQNWDOCRQWSCDO-GOSISDBHSA-N 471.608 2.684 0 40 JFAB CCN(Cc1cccs1)C(=O)/C=C/c1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1 9813285 SGYQPTZXXBXQBL-VQHVLOKHSA-N 450.582 2.840 0 40 JFAB COc1ccc(S(=O)(=O)Nc2nc(CC(=O)NCc3ccc4c(c3)OCO4)cs2)cc1 9828634 WIBXYCPWTMLSIX-UHFFFAOYSA-N 461.521 2.540 0 40 JFAB O=C(NN1C(=O)NC2(CCCCC2)C1=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 9871547 UCAQHOYIKQSEMC-UHFFFAOYSA-N 482.990 2.804 0 40 JFAB Cn1c(=O)[nH]c(=O)c2c1n1c(-c3ccc(F)cc3)nnc1n2Cc1ccc(Br)cc1 10967122 KZAOCUTZXCUOJO-UHFFFAOYSA-N 469.274 2.688 0 40 JFAB COc1cc(OC)c(C2=CCN(C(=O)CCNS(=O)(=O)c3ccccc3)CC2)c(OC)c1 11918348 LIURPMCNBQHLIC-UHFFFAOYSA-N 460.552 2.697 0 40 JFAB Cc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)N1CCC(Cc2ccccc2)CC1 11998410 DUCVENQJHOOPSB-UHFFFAOYSA-N 462.593 2.705 0 40 JFAB O=C(N[C@H]1C=CS(=O)(=O)C1)c1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)sc2c1 12324097 ZPALRPFQRZUASI-ZDUSSCGKSA-N 483.980 2.791 0 40 JFAB CS(=O)(=O)Cc1nc2ccccc2n1CC(=O)NCCNc1ncc(C(F)(F)F)cc1Cl 12540228 HHZVZAYKQYFNIL-UHFFFAOYSA-N 489.907 2.876 0 40 JFAB O=C(CN(Cc1ccco1)S(=O)(=O)c1ccccc1)Nc1ccc(N2CCOCC2)cc1 12610021 GKWAQJHIQVBUPN-UHFFFAOYSA-N 455.536 2.946 0 40 JFAB Cn1cc(S(=O)(=O)N2CCC(C(=O)N[C@@H]3CCSc4ccc(Cl)cc43)CC2)cc1C(N)=O 12981433 UOAWKRNJCSJUAL-QGZVFWFLSA-N 497.042 2.531 0 40 JFAB CCOc1ccc(CN(C)CC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1 13058058 UZOOSJMZZHXCLH-UHFFFAOYSA-N 459.612 2.667 0 40 JFAB COc1ccc2c(c1)CCC[C@]21NC(=O)N(CN2CCc3cc(OC)c(OC)cc3C2)C1=O 13099006 ZNNQQPQADJVHCE-VWLOTQADSA-N 451.523 2.812 0 40 JFAB CCC(C)(C)NC(=O)[C@H](C(C)C)N(C[C@@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(C)cc1 13502897 YZGAHIDGXFIXCC-UGKGYDQZSA-N 481.659 2.610 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C(=O)NCc3ccccc3)C(C)C)CC2)cc1 13607433 SKOMBODNQLPKQG-QHCPKHFHSA-N 487.622 2.553 0 40 JFAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)c1ccc2c(c1)NC(=O)CCS2 14200540 BDBVOGWZQANZCL-INIZCTEOSA-N 462.597 2.566 0 40 JFAB CC(=O)N[C@@H](C(=O)N1CCN(S(=O)(=O)c2c(C)cc(C(C)(C)C)cc2C)CC1)C(C)C 15742037 QGBRHDQYPQJTQM-HXUWFJFHSA-N 451.633 2.595 0 40 JFAB Cc1ccc(-n2nnc3c(N4CCN(S(=O)(=O)c5ccccc5Cl)CC4)ncnc32)cc1 15884126 UQVRHMOCUWNWDH-UHFFFAOYSA-N 469.958 2.683 0 40 JFAB O=c1[nH]c2cc3c(cc2cc1CN(C(=S)NCCCN1CCOCC1)C1CCCC1)OCCO3 19940526 JVWRKQRWNXMGRA-UHFFFAOYSA-N 486.638 2.641 0 40 JFAB COc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)cc1 20023142 QIUFCIYCKRHNHL-OAHLLOKOSA-N 468.959 2.626 0 40 JFAB O=C(O)[C@@H](c1c[nH]c2ccc(OCc3ccccc3)cc12)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 20676948 STQXPOUYAJYTCB-YADARESESA-N 483.590 2.677 0 40 JFAB CCN(CC)S(=O)(=O)N1CCN(Cc2ccc(C(=O)Nc3ccc(OC)cc3)cc2)CC1 22276037 BTFTXHCTJNBPRS-UHFFFAOYSA-N 460.600 2.652 0 40 JFAB O=C(CN1CCN(CC(=O)NC2CC2)CC1)Nc1cc(-c2ccc3c(c2)CCC3)nn1-c1ccccc1 22793563 ITRXGICEIZUQCM-UHFFFAOYSA-N 498.631 2.863 0 40 JFAB CCOC(=O)[C@H](c1ccc(Cl)cc1)N1CCN(C(=O)CCn2cnc3ccccc3c2=O)CC1 32850863 PMMZDHWGFCMZNX-QHCPKHFHSA-N 482.968 2.889 0 40 JFAB O=C(COc1ccccc1C(=O)N1CCOCC1)Nc1ccccc1I 32883582 KTQNIKABHBZNFU-UHFFFAOYSA-N 466.275 2.781 0 40 JFAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Br)cc([N+](=O)[O-])c3OC)C2=O)o1 34848689 IRAOZUCUSQUTKV-SDQBBNPISA-N 480.227 2.838 0 40 JFAB COC[C@@H](C)NC(=O)c1nc(-c2ccc(OC)cc2)cc2c1nc(C)n2[C@@H]1CCS(=O)(=O)C1 35682997 YVHDUNQTTTUFSK-RHSMWYFYSA-N 472.567 2.540 0 40 JFAB COc1cc2nc(CSCCNC(=O)c3cc(OC)c(OC)c(OC)c3)[nH]c(=O)c2cc1OC 36357524 VPLGMTFQACVJTI-UHFFFAOYSA-N 489.550 2.629 0 40 JFAB COc1ccccc1NC(=O)C1=C(C)Nc2c(C(N)=O)cnn2[C@H]1c1ccc(OC)c(OC)c1 44902257 XNJHZBPGCPBDOH-NRFANRHFSA-N 463.494 2.935 0 40 JFAB CC(=O)N1CCc2cc(Br)c(S(=O)(=O)NC[C@H](Cc3ccccc3)N(C)C)cc21 48288103 DMPOOIYBWOFUQP-SFHVURJKSA-N 480.428 2.809 0 40 JFAB C[C@H]1C(=O)N2CCCc3cc(NC(=O)C(=O)NCC4CCN(C(=O)/C=C/c5ccco5)CC4)cc1c32 49523609 GOJQQQAFSUFREI-DKRLNXSXSA-N 490.560 2.683 0 40 JFAB COC(=O)c1ccc(NC(=O)CN2C(=O)N[C@H](c3ccc(SC)cc3)C3=C2COC3=O)cc1 71326879 DNZAZMDBVRQKJM-HXUWFJFHSA-N 467.503 2.711 0 40 JFAB CC(=O)NC12C[C@H]3C[C@H](C1)CC(C(=O)O[C@H](C)C(=O)Nc1c(C)n(C)n(-c4ccccc4)c1=O)(C3)C2 102222188 XVUABYHLXXNGDT-RYYHTZCPSA-N 494.592 2.830 0 40 JFAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 222486746 OSXJFTPJCPHXGY-HSZRJFAPSA-N 488.654 2.940 0 40 JFAB CN([C@@H](C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccccc1)S(C)(=O)=O 223201468 NHZASGRKGQBXPQ-LJQANCHMSA-N 455.502 2.987 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 223430540 HXXIHGLEFCWIIQ-NRFANRHFSA-N 475.611 2.631 0 40 JFAB CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 225056759 FJSGPJKXWAHGJS-SFHVURJKSA-N 463.575 2.578 0 40 JFAB CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 225151544 LZOLIWXVGVEYPO-QHCPKHFHSA-N 488.654 2.941 0 40 JFAB Cc1ccccc1CN(C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O)[C@@H](C)C(=O)NC(C)C 225492466 URPPLMLZWBAQPY-IBGZPJMESA-N 485.606 2.862 0 40 JFAB COc1ccc(S(=O)(=O)N(C)CC(=O)NCCCc2ccc(OC(C)C)cc2)cc1OC 225678343 PDKXCCFALTYLBV-UHFFFAOYSA-N 464.584 2.861 0 40 JFAB COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)C[C@]3(O)OC[C@]4(C)O[C@@]5(OC)CC[C@](C)([C@@H]1C2)[C@]43O5 253389133 UEVWVMGTABEFID-ZXDSZTQQSA-N 488.533 2.751 0 40 JFAB biogenic,in-vitro CN(C)c1ncc(-c2ccc(Cl)cc2)c([C@@H]2CCCN(C(=O)[C@@H]3CCC(=O)NC(=O)N3)C2)n1 257309527 UBHBWCDZJYEYDA-QAPCUYQASA-N 470.961 2.557 0 40 JFAB COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Br)cc2F)cc1 408607949 RDRCTBNVYUFFLH-UHFFFAOYSA-N 461.309 2.530 0 40 JFAB Cc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(C(C)(C)C)cc3)C2)cc1 408669221 NJYYPFSXIDYUDD-SFHVURJKSA-N 451.523 2.968 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 408694377 FBMBXRMOKXUXDG-UHFFFAOYSA-N 464.540 2.984 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(C(=O)O)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1 408884899 VXYGPUJYUPLFAZ-FNGUVFISSA-N 493.541 2.526 0 40 JFAB O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)NCCn1cnc2ccccc2c1=O 524730312 FBBCQYZCWYEVLU-RUZDIDTESA-N 493.523 2.718 0 40 JFAB biogenic O[C@H]1CCN(CC2(O)CCN(c3ccccc3F)CC2)C[C@]1(O)COc1ccc(Cl)c(F)c1 585287550 OGKKNAYDHKJOLB-UPVQGACJSA-N 482.955 2.826 0 40 JFAB O=C(c1ccc(OC(F)(F)F)cc1)N1CC2(C1)CS(=O)(=O)[C@@H](Cn1cnc3ccccc31)CO2 2332243076 HUFXTFIKKRDHOW-KRWDZBQOSA-N 495.479 2.643 0 40 JFAB O=C(Oc1cccc(N2C(=O)c3ccccc3C2=O)c1)c1cccc(S(=O)(=O)N2CCOCC2)c1 827256 PVXFRZOIKKKUSX-UHFFFAOYSA-N 492.509 2.727 0 40 JFAB COc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1 2137544 XWGRQIXELKGBIL-QZTJIDSGSA-N 479.558 2.917 0 40 JFAB biogenic COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(OC)cccc3s2)cc1 2716618 MJPWBZXUAUPMKH-UHFFFAOYSA-N 479.580 2.841 0 40 JFAB O=C(OCC(=O)N1CCc2ccccc2C1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 3227511 LDGUOZKJCBQFBM-UHFFFAOYSA-N 461.495 2.806 0 40 JFAB CS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)OCC(=O)NC(c1ccccc1)c1ccccc1 3303180 ZRQPLSORYJQFCQ-QHCPKHFHSA-N 478.570 2.822 0 40 JFAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O 3350818 KDYBHMCRCVUFNF-QFIPXVFZSA-N 493.438 2.899 0 40 JFAB COc1ccc(OC)c(C(=O)COC(=O)/C=C/c2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2Cl)c1 3378596 KVCSCPZYBSSGQV-HZRUHFOJSA-N 482.942 2.661 0 40 JFAB Cc1cccc(C)c1-n1c(S[C@H](C)C(N)=O)nnc1-c1cccc(S(=O)(=O)N(C)C)c1 3426202 RSNLZWPLAZNGNP-OAHLLOKOSA-N 459.597 2.767 0 40 JFAB O=C(c1ccc(-n2cncn2)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1 8752603 GJYBBLRUGGYHMB-UHFFFAOYSA-N 466.350 2.721 0 40 JFAB COc1ccc(C)cc1-n1nnnc1SCC(=O)Nc1sc2c(c1C(N)=O)CC[C@@H](C)C2 9119854 IZLCJLGZKCKOEB-GFCCVEGCSA-N 472.596 2.995 0 40 JFAB COc1ccc(C)cc1-n1nnnc1SCC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1Cl 9128190 DYOMJWPTYSOBPR-UHFFFAOYSA-N 497.002 2.614 0 40 JFAB Cc1oc2cc3oc(=O)c(CC(=O)NCc4ccc(S(N)(=O)=O)cc4)c(C)c3cc2c1C 9134767 XWHMYTKWBLGRPY-UHFFFAOYSA-N 454.504 2.971 0 40 JFAB CC(=O)Nc1sc(C)c(C)c1C(=O)O[C@@H](C)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 9159855 OZHANJDGYJUYKG-LBPRGKRZSA-N 467.569 2.758 0 40 JFAB COc1ccc(C(=O)NCCc2nnc(SCC(=O)N3CCCc4ccccc43)n2C)cc1 9302364 YEULGSWNBPYDEJ-UHFFFAOYSA-N 465.579 2.868 0 40 JFAB Cc1nn(-c2ccccc2)c(C)c1CNC(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1 9314339 HPCMRQKYWQFRQD-UHFFFAOYSA-N 476.566 2.673 0 40 JFAB COC(=O)[C@H](Cc1ccccc1)NC(=O)CSc1nc2ccccc2c(=O)n1Cc1cccnc1 9338531 AZBCUHSTGMAJRB-QFIPXVFZSA-N 488.569 2.832 0 40 JFAB Cc1ccc(N(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)[C@@H]2C=CS(=O)(=O)C2)cc1 9415803 SSHAGAVWGFPPOE-HXUWFJFHSA-N 460.577 2.737 0 40 JFAB NS(=O)(=O)c1cccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)OCc2ccccc2)c1 9507594 ZEVDVRASWDXRFE-OAQYLSRUSA-N 453.520 2.810 0 40 JFAB COc1cccc(N2C[C@H](C(=O)Nc3nnc(SCC(=O)Nc4nccs4)s3)CC2=O)c1 9517941 JCVHGNVXMMAIPV-LLVKDONJSA-N 490.592 2.726 0 40 JFAB Cn1c(C[C@@H]2CCS(=O)(=O)C2)nnc1SCC(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2 9548579 MUMZJEWGKXOHTH-HNNXBMFYSA-N 492.623 2.955 0 40 JFAB O=C(CSc1ccc2nnc(CCNC(=O)c3ccccc3)n2n1)Nc1cccc(F)c1 9578310 LKQZKINKAWBRHU-UHFFFAOYSA-N 450.499 2.967 0 40 JFAB CCC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)N(CC)CC)c2)C1=O 9613179 DCRQIFWPGPZSJA-XMMPIXPASA-N 486.594 2.903 0 40 JFAB COc1ccc(-c2nnc(SCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)n2-c2ccccc2)cc1 9714031 AUTVPHPMZJFNHD-SFHVURJKSA-N 472.592 2.681 0 40 JFAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)Cn1c(-c2cscn2)nc2ccccc21 9799492 YWMZLFJJGRQQEP-KRWDZBQOSA-N 498.634 2.991 0 40 JFAB Cc1ccc(C)c(C(=O)OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)c1 12645359 RYPSCQNTFVRMMC-UHFFFAOYSA-N 466.943 2.773 0 40 JFAB Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)CNC(=O)NCc1ccc(F)cc1 12767970 LPLMGEZJWPYAFV-UHFFFAOYSA-N 465.323 2.793 0 40 JFAB COc1cc2c(cc1OC)CN1C(=O)N(CCC(=O)NCCc3c[nH]c4ccccc34)C(=O)[C@@H]1C2 12901223 MWSDEALGTWVXDM-NRFANRHFSA-N 476.533 2.623 0 40 JFAB biogenic CCn1c(SCC(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)nnc1-c1ccco1 13114650 AURMWDIDRGKUFZ-QGZVFWFLSA-N 460.581 2.866 0 40 JFAB CCCc1cc(=O)[nH]c(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)n1 13120722 KFCQTEODNRYPLL-CQSZACIVSA-N 450.586 2.626 0 40 JFAB CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1 13669858 UUSAIAWMBXZNEE-UHFFFAOYSA-N 485.587 2.941 0 40 JFAB COC(=O)C1CCN(C(=O)COC(=O)c2cccnc2Sc2ccc3c(c2)OCCO3)CC1 14599287 QLSPPRAOFKKGQL-UHFFFAOYSA-N 472.519 2.572 0 40 JFAB Nn1c(SCC(=O)N(C2CCCCC2)[C@H]2CCS(=O)(=O)C2)nnc1-c1ccccc1Cl 16044474 PUYGKMLTYGNTKK-HNNXBMFYSA-N 484.047 2.753 0 40 JFAB Cc1ccc(S(=O)(=O)N2C[C@H](O)C[C@H]2C(=O)O[C@H](C)C(=O)Nc2ccccc2Cl)cc1C 16827077 GVIGZBHDOLOBFV-QINHECLXSA-N 480.970 2.651 0 40 JFAB COc1ccc([C@@H](CNC(=O)N2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)N(C)C)cc1 17121234 XVTBZDBSEGCHHC-JOCHJYFZSA-N 474.627 2.631 0 40 JFAB COCCn1nnnc1[C@H](c1cc2cc(C)cc(C)c2[nH]c1=O)N1CCN(Cc2ccccc2)CC1 20083116 PYWIICDWHCHPFB-VWLOTQADSA-N 487.608 2.685 0 40 JFAB Cc1ccc(Oc2ccc(NC(=O)Cn3c(Cl)nc4c3c(=O)n(C)c(=O)n4C)cc2)cc1 21467189 RRSRIRBQNIZRQB-UHFFFAOYSA-N 453.886 2.827 0 40 JFAB COC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(OC)cc1)CC3 23134339 RIGOOICGFGZEPV-QHCPKHFHSA-N 497.573 2.701 0 40 JFAB C[C@@H]1Oc2ccc(NC(=O)CN3C(=O)N[C@](C)(c4ccc5ccccc5c4)C3=O)cc2NC1=O 23936559 FQFRPSQBCBAIFQ-HWRSSNJWSA-N 458.474 2.965 0 40 JFAB CCS(=O)(=O)N1C[C@@H](C(=O)Nc2sc3c(c2C(=O)OC)CCCC3)Oc2ccccc21 26112722 QZVTUARYVYZNKR-INIZCTEOSA-N 464.565 2.969 0 40 JFAB C[C@@H](c1nc2ccccc2s1)N1CCN(C(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)CC1 32211176 BTBHBCPOCQZGQR-KRWDZBQOSA-N 487.651 2.938 0 40 JFAB Cc1cc(C(=O)O[C@H](C)C(=O)N2CCCCCC2)c(C)n1Cc1ccc(S(N)(=O)=O)cc1 32776923 DRIURNDXSGSCCK-GOSISDBHSA-N 461.584 2.749 0 40 JFAB CCOc1ccccc1N1CCN(C(=O)NCCNS(=O)(=O)c2cc(C)ccc2C)CC1 32803148 GNMGXCVTEMJIFO-UHFFFAOYSA-N 460.600 2.512 0 40 JFAB O=C(CN1CCN(C(=O)CCC(=O)c2ccc3c(c2)OCCCO3)CC1)Nc1ccc(F)cc1 35354879 ZQTOJNWUIXPXBF-UHFFFAOYSA-N 469.513 2.733 0 40 JFAB CS(=O)(=O)N(CCCC(=O)NCc1ccc(CN2CCCC2)cc1)c1ccc2c(c1)OCO2 44872132 GXOBOZIXYCVEES-UHFFFAOYSA-N 473.595 2.874 0 40 JFAB CC(C)CCn1c(N2CCN(Cc3c(F)cccc3Cl)CC2)nc2c1c(=O)[nH]c(=O)n2C 56952518 WUINUGLEDXBFFH-UHFFFAOYSA-N 462.957 2.584 0 40 JFAB CCOC(=O)C1=C(CN2CCN(Cc3ccccc3)CC2)NC(=O)N[C@@H]1c1cccc(OC)c1 57414737 OOQUKDVASJUXGH-XMMPIXPASA-N 464.566 2.684 0 40 JFAB CCOC(=O)c1c(C)[nH]c(C(=O)CN2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)c1C 89984769 YYBPDVGMBCJKTN-UHFFFAOYSA-N 461.584 2.614 0 40 JFAB CCNC(=O)CN1CCN(Cc2cs/c(=N/c3cccc(Cl)c3)n2CCCOC)CC1 103514235 LDHNDTZGTIHZNE-YYDJUVGSSA-N 466.051 2.726 0 40 JFAB C[C@H](Sc1nc(C(C)(C)C)nc2c1c(=O)n(C)c(=O)n2C)C(=O)N[C@@H](C)[C@@H]1C[C@H]2CC[C@H]1C2 104662130 NEXHRFPMLOUSBR-QXKUPLGCSA-N 473.643 2.746 0 40 JFAB Cc1cccc(CN(C(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)[C@@H](C)C(=O)NC(C)(C)C)c1 222732093 DJFVAFSKPVZJAP-FQEVSTJZSA-N 488.654 2.940 0 40 JFAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)Nc3ccc(N4CCN(C)CC4)cc3)s2)c1 223095989 KPNZNZXXKQVOHN-UHFFFAOYSA-N 472.596 2.651 0 40 JFAB CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 223252503 LIFXXKLTFNDIHH-SFHVURJKSA-N 463.575 2.925 0 40 JFAB CCOc1ccc(-c2noc(CNS(=O)(=O)c3ccc4c(c3)CCN4C(=O)CC)n2)cc1 223541371 KFIOEQHDOANCIH-UHFFFAOYSA-N 456.524 2.913 0 40 JFAB COc1ccc(N([C@@H](C)C(=O)NCc2ccccc2CN2CCCC2)S(C)(=O)=O)cc1OC 224794063 CNDRJPOJNQUFIE-SFHVURJKSA-N 475.611 2.771 0 40 JFAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225408595 YFJOTBFBFKPUQY-YHDSQAASSA-N 469.582 2.668 0 40 JFAB COc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H]6C=C[C@H](C6)[C@H]5C4=O)c3)CC2=O)cc1 226402285 JKPKOMYUURAMBY-PHJRYONYSA-N 472.497 2.965 0 40 JFAB Cn1c(CNC(=O)CN2[C@H]3CCCC(=O)N[C@@]3(C)C[C@H]2Cc2ccccc2)nc2ccccc21 257295357 QXZQEEIBEPYTKE-CGHRXAFASA-N 459.594 2.934 0 40 JFAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCCn3ccnc3)c(Cl)c2)cc1 408637122 YAFVXJQDVNIGIJ-UHFFFAOYSA-N 478.958 2.931 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(O)c3)c(=O)n2[C@H]1c1cccs1 408776136 MHPYLKVCLHTVMX-XGHXRCDJSA-N 456.545 2.574 0 40 JFAB CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccccc4OC)c(=O)n32)cc1OCC 408939748 UFSPUTOXPHLZDO-SINAZASISA-N 494.569 2.824 0 40 JFAB COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)O)c(OC)c2)C1=O 409069113 WHOGHDALIRIXDS-OPYOOOJUSA-N 474.285 2.519 0 40 JFAB O=C1N[C@@H](CC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@@H]45)[C@@H]32)C(=O)N1CCc1ccccc1 524730900 BHORTAWNBDQEHD-MDLKPKIOSA-N 476.621 2.961 0 40 JFAB biogenic CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OC)c(=O)n2[C@@H]1c1ccc(OC)cc1 628820 NYHZVJPSEMATRA-FBHQFGEZSA-N 494.569 2.824 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)N3CCCC3)n2CC)cc1 920646 IAQHVHVDCQFPBU-UHFFFAOYSA-N 451.618 2.710 0 40 JFAB CCOC(=O)Cn1nnnc1CN(Cc1ccc(OC)cc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 926654 BWPFFDPUHPVSIQ-UHFFFAOYSA-N 490.564 2.906 0 40 JFAB COc1ccc(CCn2nnnc2[C@@H](c2ccc(C)cc2)N2CCC(C(N)=O)CC2)cc1OC 1353726 MCBBBQGJTADRBR-HSZRJFAPSA-N 464.570 2.528 0 40 JFAB COCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)o3)c(=O)n2[C@H]1c1ccccc1Cl 2677469 IVSLEWMDLOEPAJ-YWFITGJYSA-N 472.950 2.980 0 40 JFAB O=C(COC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1)Nc1ccc(I)cc1 3281895 PRYLFLZUMVCYLA-OAHLLOKOSA-N 478.286 2.822 0 40 JFAB COc1cc(N2C(=O)c3ccccc3C2=O)c(Cl)cc1C(=O)OCC(=O)NC[C@@H]1CCCO1 3332331 STIHJOCODHVCNK-ZDUSSCGKSA-N 472.881 2.601 0 40 JFAB CCNC(=O)NC(=O)[C@@H](C)OC(=O)c1cc(S(=O)(=O)N(C)Cc2ccccc2)ccc1Cl 3357361 HFMWNHMAQPDHPK-CQSZACIVSA-N 481.958 2.552 0 40 JFAB O=C(CCn1nc(-c2cccs2)oc1=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 8724299 ZWYALSIAFGCHPM-UHFFFAOYSA-N 477.549 2.851 0 40 JFAB C[C@@H](NC(=O)c1cccc(S(=O)(=O)NCc2ccco2)c1)c1ccc(-n2cncn2)cc1 9048373 NNVAQRRTOFDPER-MRXNPFEDSA-N 451.508 2.830 0 40 JFAB Cc1cccc(N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)CC2=O)c1C 9191191 BCAMAQZJROJCGJ-KRWDZBQOSA-N 465.535 2.886 0 40 JFAB CC(C)OCCCn1c(-c2ccc(Br)cc2)cn2c3c(=O)n(C)c(=O)n(C)c3nc12 9282346 ZBKLEJHCSTWGII-UHFFFAOYSA-N 474.359 2.931 0 40 JFAB COc1ccc(Cc2nn3c(=O)/c(=C/c4ccc(OCC(C)C)c(OC)c4)sc3nc2=O)cc1 9461761 IOAJHHBIKRQBCR-XKZIYDEJSA-N 479.558 2.702 0 40 JFAB O=C(NCc1ccc(C(=O)N2CCCCC2)cc1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 9579262 GUFAAHLTLSZQJH-HXUWFJFHSA-N 463.534 2.753 0 40 JFAB Cc1ccccc1Nc1nc(N)nc(COC(=O)CN2C(=O)N[C@@]3(C[C@H](C)CC(C)(C)C3)C2=O)n1 9633101 OPOXNEFYNLQSHL-JBEBIEQOSA-N 481.557 2.686 0 40 JFAB O=C(Nc1nc(-c2ccccc2)cs1)c1cccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)c1 12226996 TYVUOGNWVDCZDQ-MRXNPFEDSA-N 477.589 2.528 0 40 JFAB C[C@@H]1CCCC[C@@]12NC(=O)N(CN1CCN(S(=O)(=O)c3ccc4ccccc4c3)CC1)C2=O 12632936 NRUWMYROCCQBFQ-HOYKHHGWSA-N 470.595 2.604 0 40 JFAB COc1ccc(OCCN(C)S(=O)(=O)c2cc(/C=C/C(=O)O)cc(OC)c2OC)cc1 12806383 YIQATSUFDMPTOO-BJMVGYQFSA-N 451.497 2.510 0 40 JFAB O=C(NCCc1ccccc1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 12814872 BAOHVKSTSQLFBQ-UHFFFAOYSA-N 452.374 2.708 0 40 JFAB COc1ccccc1CNC(=O)[C@@H]1[C@@H]2C=C[C@@]3(CN(CCc4c[nH]c5ccccc45)C(=O)[C@@H]13)O2 12896858 LWWGFURJWFMOSA-VNAWGFGGSA-N 457.530 2.817 0 40 JFAB COC(=O)c1cccc2c1CCCN2C(=O)c1ccc(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)cc1 12919265 YCEALYPQURMREG-CALCHBBNSA-N 472.563 2.864 0 40 JFAB Cn1c(=O)n(CN2CCN(S(=O)(=O)c3ccc(Br)cc3Cl)CC2)c2ccccc21 12924195 KJKCGNUMUISVLC-UHFFFAOYSA-N 499.818 2.720 0 40 JFAB CSCC[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N(C)Cc1ccc(F)cc1 12974671 KIENRTSGKDYDPA-SFHVURJKSA-N 468.572 2.656 0 40 JFAB Cc1ccc(-c2nnc(SCC(=O)NC(=O)Nc3ccc4c(c3)OCO4)n2CC(=O)O)cc1 13239014 UVQJAYPQQXXPNV-UHFFFAOYSA-N 469.479 2.507 0 40 JFAB COc1cccc(NC(=O)[C@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1 13639151 XWEYFKKVVBFKOL-KRWDZBQOSA-N 459.568 2.548 0 40 JFAB Cc1ccc(N(CCCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)S(C)(=O)=O)cc1 13847475 USQKEQLIDOJNEO-UHFFFAOYSA-N 473.595 2.614 0 40 JFAB C[C@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(NC(=O)Cn2cnc3ccccc3c2=O)cc1 14384087 KMBHTUGCEQBGKW-IRXDYDNUSA-N 454.552 2.987 0 40 JFAB Cc1ccc(NC(=O)C[S@@](=O)CC(=O)N(CC(=O)NC(C)(C)C)c2ccccc2F)cc1 20097683 RINRFEQTJMPAAH-YTTGMZPUSA-N 461.559 2.769 0 40 JFAB O=C(Cc1cc(Cl)c2c(c1)OCCCO2)Nc1ccc(NC(=O)CN2CCOCC2)cc1 23013484 IXINTCISYAKDCE-UHFFFAOYSA-N 459.930 2.953 0 40 JFAB O=C(Cn1c(S)nnc1-c1cccs1)NCC(=O)Nc1ccccc1Br 23039392 NXLXFBPWMJTWEP-UHFFFAOYSA-N 452.359 2.813 0 40 JFAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCCOc1ccc(OCC)cc1 23230821 VROFTNYPCFLPJP-UHFFFAOYSA-N 461.511 2.901 0 40 JFAB CCCNC(=O)c1ccccc1NC(=O)[C@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1 30939595 YLGGHSGZUXKYHC-GOSISDBHSA-N 451.932 2.646 0 40 JFAB CCn1c(SCC(=O)N2CCOCC2)nnc1[C@H](C)NC(=O)c1ccccc1Br 32579263 SMSWVTHSPYVNLJ-ZDUSSCGKSA-N 482.404 2.502 0 40 JFAB COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)NCCOc2ccc(Cl)cc2)CC1 32722459 WELKCDAALJZASW-UHFFFAOYSA-N 480.970 2.723 0 40 JFAB O=C(CCN1C(=O)c2ccccc2C1=O)N1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1 32809384 KSURNZQLTFDSME-UHFFFAOYSA-N 461.440 2.916 0 40 JFAB CCn1nc(C)c2c1c(=O)n(CCc1ccccc1)c(=O)n2CC(=O)Nc1ccccc1OC 35373904 JGUYWMHRRNNZFD-UHFFFAOYSA-N 461.522 2.578 0 40 JFAB Cc1c(NC(=O)CN2CCN(c3nc4ccccc4s3)CC2)c(=O)n(-c2ccccc2)n1C 36056529 AZYXSGURMVKDOL-UHFFFAOYSA-N 462.579 2.855 0 40 JFAB COC(=O)C1=C(CN2CCN(c3ccc(C)cc3)CC2)NC(=O)N[C@@H]1c1ccc(OC)cc1 57414875 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VPBQNZPPVMGXCG-CALCHBBNSA-N 470.526 2.668 0 40 JFAB CC(C)c1nccn1CCC(=O)N1CC[C@H](Oc2ccccc2)[C@@H](CC(=O)N2CCN(C)CC2)C1 585268310 NEZRAJFWWDKQCV-UPVQGACJSA-N 481.641 2.857 0 40 JFAB COCC(=O)N1CCCN(C(C)C)CCN(C(=O)Cn2nc(C)nc2C)Cc2ccc(Cl)cc21 643565153 DYDRQNGMPUQPRW-UHFFFAOYSA-N 491.036 2.671 0 40 JFAB O=C1COc2ccccc2CC=CC[C@H]2CN(C(=O)c3cccc(-n4cnnc4)c3)CC[C@H]2N1 2037818731 UTEWJCWUQPFNJM-JTHBVZDNSA-N 457.534 2.796 0 40 JFAB CC(C)OC(=O)c1c(N)n(CCc2ccc(S(N)(=O)=O)cc2)c2nc3ccccc3nc12 2332122 UYMVDGWHMMQEHS-UHFFFAOYSA-N 453.524 2.622 0 40 JFAB COc1ccc(F)cc1S(=O)(=O)Nc1cccc(NS(=O)(=O)c2cc(F)ccc2OC)n1 6142847 KCLOVWRNQAHUDD-UHFFFAOYSA-N 485.490 2.979 0 40 JFAB CSCC[C@@H](NC(=O)Cc1ccc(Cl)cc1)C(=O)N1CCC2(CC1)NCCc1nc[nH]c12 8996830 BFGDSDZGLZGUPX-LJQANCHMSA-N 476.046 2.507 0 40 JFAB COc1ccc(C(=O)NCCCN2CCCC2=O)cc1S(=O)(=O)N1CCCc2ccccc21 9439983 JLKZGXKPOOCLRA-UHFFFAOYSA-N 471.579 2.579 0 40 JFAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1nnnn1-c1ccc(C)cc1)n2CCC 9491635 NBZZKMQPQQLRIM-UHFFFAOYSA-N 454.560 2.673 0 40 JFAB COC(=O)C1=C(C(=O)c2ccc(Br)cc2)[C@@H](c2ccc(OC)cc2)n2nnnc2N1 10231981 KQZDFKVNJAAQRO-QGZVFWFLSA-N 470.283 2.769 0 40 JFAB COc1ccc(-n2nnc3c(SCC(=O)Nc4ccc(OC)cc4OC)ncnc32)cc1 11758669 CCDHPICEJSHZQC-UHFFFAOYSA-N 452.496 2.967 0 40 JFAB O=C(CSc1nc2ccccc2[nH]1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 12520591 DMVKIQMFDWJFOH-UHFFFAOYSA-N 457.002 2.903 0 40 JFAB CCN(C(=O)CSc1nnc(-c2ccc(OC)cc2)n1C(C)C)[C@@H]1CCS(=O)(=O)C1 12533564 KOGGWXFJWAXJSO-MRXNPFEDSA-N 452.602 2.662 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)N[C@@H](c3cccc(F)c3)c3nccn3C)cc2)C[C@@H](C)O1 12629742 UVGVJDJXLMKSHT-JKSBSHDWSA-N 486.569 2.877 0 40 JFAB CNS(=O)(=O)c1cc(C(=O)O[C@H](C)C(=O)N2c3ccccc3NC(=O)C2(C)C)ccc1Cl 12750257 GZDVUPUEEGQMIG-GFCCVEGCSA-N 479.942 2.557 0 40 JFAB C[C@H](CNC(=O)[C@@H](C)Sc1nc(C(C)(C)C)nc2c1c(=O)n(C)c(=O)n2C)c1ccccc1 12785605 KKNQITQWOKZKHI-HUUCEWRRSA-N 469.611 2.725 0 40 JFAB O=C(c1ccc(OC(F)(F)F)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 12907967 ONYBTAJBQRXFIN-UHFFFAOYSA-N 486.468 2.893 0 40 JFAB CNC(=O)c1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)NCc3ccc4c(c3)OCO4)c2)cc1 13126572 FPBGIGUSAHPOQI-UHFFFAOYSA-N 495.557 2.526 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)NC[C@@H](c3ccccc3)N(C)C)c2c1 16599439 XMHNSNFUHRJUQT-QFIPXVFZSA-N 470.595 2.591 0 40 JFAB COCCCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1 19868541 XXSKTUCHRAXRFV-UHFFFAOYSA-N 491.585 2.773 0 40 JFAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)NCc2ccc(OC)c(OC)c2)cc1Cl 20016250 MQXUZIWMNZPQBT-CYBMUJFWSA-N 456.948 2.739 0 40 JFAB CCCn1c(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C 20503600 VCZFUBSQTOIABJ-UHFFFAOYSA-N 486.620 2.751 0 40 JFAB CCOC(=O)c1c(NC(=O)COC(=O)c2cc(S(N)(=O)=O)ccc2Cl)sc(CC)c1C 21370664 RIOLBOMSRTYYQQ-UHFFFAOYSA-N 488.971 2.892 0 40 JFAB Cc1c(Cl)cccc1N(CC(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)S(C)(=O)=O 22337520 LWJJZWYFQUNHFL-CQSZACIVSA-N 458.989 2.695 0 40 JFAB COc1ccc(S(=O)(=O)NC[C@H](c2ccccc2Cl)N2CCOCC2)cc1NC(C)=O 24681466 WDCMXDTYICZCKE-HXUWFJFHSA-N 467.975 2.659 0 40 JFAB CC(=O)c1cccc(S(=O)(=O)NCCC(=O)NC2CCN(Cc3ccc(Cl)cc3)CC2)c1 32781160 YXJDUASHJXWVCY-UHFFFAOYSA-N 478.014 2.992 0 40 JFAB C[C@H]1CCCC[C@H]1n1c(SCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)nnc1-c1cccnc1 32910915 OJVIPSHJPBMIRS-CGTJXYLNSA-N 463.629 2.829 0 40 JFAB Cn1cc(C(=O)NCCc2ccccc2)c(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)n1 33310032 BFOIRAHVPJVFDK-UHFFFAOYSA-N 488.013 2.557 0 40 JFAB COc1ccc(C2=NC3(CCN(C(=O)Nc4cc(OC)c(OC)c(OC)c4)CC3)NC2=O)cc1 35432288 IVDSOJJBCRXIOA-UHFFFAOYSA-N 468.510 2.664 0 40 JFAB COc1ccc(OC)c(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5c(Cl)cccc54)[C@@H]3C2=O)c1 35851669 NQPPNCGOAXANMW-UNKHORCTSA-N 467.909 2.788 0 40 JFAB COc1ccc(CCN2CCCn3c2nc2c3c(=O)n(Cc3ccccc3F)c(=O)n2C)cc1OC 37866251 TUVGHTIWWLJDDS-UHFFFAOYSA-N 493.539 2.554 0 40 JFAB COc1ccc(Cl)cc1NC(=O)[C@H]1CC(=O)Nc2nc(N3C[C@@H](C)C[C@@H](C)C3)[nH]c(=O)c21 40388689 UYOVUKWBGPHMJY-SCRDCRAPSA-N 459.934 2.979 0 40 JFAB COCCn1nnnc1CN(Cc1ccc2c(c1)OCO2)Cc1cc2ccc(C)c(C)c2[nH]c1=O 57615822 BVCYDLWXEQGMAS-UHFFFAOYSA-N 476.537 2.709 0 40 JFAB CCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1cc3ccccc3oc1=O)n2CC(=O)OC 100876171 RWMSWLRSBJZXAT-VHXPQNKSSA-N 466.471 2.900 0 40 JFAB N=C1N=C(O)NC(=O)/C1=N/Nc1c(Br)cc(Br)cc1Br 101055492 WVCGFYJGDCEKBF-CNHKJKLMSA-N 467.903 2.763 0 40 JFAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)O[C@H](C)C(=O)Nc3sccc3C(N)=O)cc2)C1 104275905 CUZXEUJOUKUTJZ-RBSFLKMASA-N 493.607 2.698 0 40 JFAB CCOC(=O)COc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)OCC)C2=O)cc1OC 205693319 STGKSXPLZIYTEL-RIYZIHGNSA-N 457.888 2.890 0 40 JFAB COc1ccc(CN(C(=O)CN(c2ccccc2F)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)cc1 223071973 DHAFTYVLVXLRSQ-KRWDZBQOSA-N 493.601 2.932 0 40 JFAB COc1ccc(N(CCCC(=O)NCc2nc(-c3ccccc3C)no2)S(C)(=O)=O)cc1 223363875 VWFICIAWCKJDQR-UHFFFAOYSA-N 458.540 2.916 0 40 JFAB Cc1ccc(C(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)cc1S(=O)(=O)N1CCCC1 223849883 AJCCYRJQZASIBE-INIZCTEOSA-N 450.582 2.674 0 40 JFAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225041891 GPYDUNGEBSCEKV-BLKABHOGSA-N 453.583 2.968 0 40 JFAB CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 225434408 SBEQCZVMPVFKCB-RTBURBONSA-N 477.602 2.966 0 40 JFAB COCCCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1 225497906 AEXFIGIGFRFALM-UHFFFAOYSA-N 489.594 2.501 0 40 JFAB C[C@@]12CCC(=O)N1[C@@H](C(=O)OCC(=O)/N=c1/sccn1Cc1ccccc1Cl)CS2 229844345 VOVRVDLIVWZDBU-NBNPCXBWSA-N 465.984 2.676 0 40 JFAB COc1ccc(NC(=O)COc2cccc(/C=c3\sc4nc(-c5ccncc5)nn4c3=O)c2)cc1 256055370 DRCPBHIQRVNJAB-STZFKDTASA-N 485.525 2.787 0 40 JFAB CN1CCN(C(=O)C[C@@]2(COc3cccc(Cl)c3)CCCN(C(=O)CCn3ccnc3)C2)CC1 257228090 FSGGMVLKZAIAEK-VWLOTQADSA-N 488.032 2.779 0 40 JFAB Cc1ccc(N([C@H](C)C(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)cc1C 260943074 SZBBVOGHNQKWFD-DLBZAZTESA-N 452.598 2.739 0 40 JFAB COC(=O)COc1c(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)cccc1OC 408530414 KWXUYYMDSAEFSC-WOJGMQOQSA-N 486.502 2.931 0 40 JFAB C[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)N1CCN(C/C=C/c2ccccc2)CC1 408592140 KFTHULXRXLZQPH-KRZKXXONSA-N 492.439 2.974 0 40 JFAB O=C1NC(=S)N/C1=C\c1ccc(OC(=O)c2ccccc2I)cc1 408725497 KSOYLYUWKMXUBM-ZROIWOOFSA-N 450.257 2.856 0 40 JFAB O=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)N1CCN(CCc2ccncc2)CC1 524734424 DKEHZEITXOCNEH-SANMLTNESA-N 481.556 2.583 0 40 JFAB biogenic Cc1cnc(C(=O)N2CCCCC3(CO)CCN(CC3)C(=O)c3ccccc3OCC2)cn1 643578859 JWIMHCRZJICEOL-UHFFFAOYSA-N 452.555 2.705 0 40 JFAB COc1ccc([C@@H](CC(=O)NCC(=O)N2CCc3ccccc3C2)c2oc(C)cc(=O)c2O)cc1 1547139548 SRMYAQVHHKFQEH-JOCHJYFZSA-N 476.529 2.886 0 40 JFAB biogenic CSc1nc2cc(Br)ccc2c(=O)n1NC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1 1889141332 RVKXZDIQRNRETO-AWEZNQCLSA-N 487.379 3.000 0 40 JFAB CN(C[C@H]1COC2(CN(C(=O)c3ccc(OC(F)(F)F)cc3)C2)CS1(=O)=O)C1CCCCC1 2332243283 XLABTMSIJAWBRO-IBGZPJMESA-N 490.544 2.858 0 40 JFAB COC(=O)c1ccccc1S(=O)(=O)N(Cc1cc2ccc(C)cc2[nH]c1=O)C[C@H]1CCCO1 913872 VVFOXNGFPREJRC-LJQANCHMSA-N 470.547 2.993 0 40 JFAB CCCCCCSC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O 8665869 QWAPZLBVSLSCGX-GXRSIYKFSA-N 492.587 2.590 0 40 JFAB CNC(=O)[C@H]1CN(C(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2)c2ccccc2O1 9139639 KXEUOOWIILMUOX-OAQYLSRUSA-N 486.557 2.962 0 40 JFAB COc1ccc(S(=O)(=O)Nc2cc3c(cc2Br)OCCO3)cc1NC(C)=O 9282939 BOUVIJHEZLJITG-UHFFFAOYSA-N 457.302 2.988 0 40 JFAB CCCCN(C(=O)/C=C/c1ccc(OC(F)F)c(OC)c1)c1c(N)n(CCC)c(=O)[nH]c1=O 9283778 SJASTHPGSQYKRM-CSKARUKUSA-N 466.485 2.985 0 40 JFAB CCCCn1nnnc1CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1 9500310 ULQMDRXGFJLODT-UHFFFAOYSA-N 463.589 2.990 0 40 JFAB COc1ccc(C(=O)OCC(=O)c2ccc(OC(F)F)cc2)cc1S(=O)(=O)NC1CC1 9869580 CZKHGCQRGNBKTA-UHFFFAOYSA-N 455.435 2.777 0 40 JFAB O=C(CSc1nnc(Cc2ccccc2)o1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 9952078 KKYUKZQCCSIIMU-UHFFFAOYSA-N 498.630 2.774 0 40 JFAB CCn1c(=O)c(C(=O)CSc2nncn2-c2ccc(C)cc2C)c(N)n(Cc2ccccc2)c1=O 10036630 VCISHORZPRSKMC-UHFFFAOYSA-N 490.589 2.833 0 40 JFAB Cc1cc(C)n(-c2ccc(SCC(=O)Nc3cc(S(=O)(=O)N(C)C)cc(C)c3C)nn2)n1 11142352 CWOVMCWVPXWFHI-UHFFFAOYSA-N 474.612 2.877 0 40 JFAB COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1cccc(Cl)c1Cl 11997889 RDJQTTVAOWWLCS-UHFFFAOYSA-N 465.336 2.869 0 40 JFAB COc1ccc(NS(=O)(=O)c2cccc(NC(=O)CNC(=O)Cc3ccccc3)c2)cc1 12532501 APFGCLHQJSLEDT-UHFFFAOYSA-N 453.520 2.793 0 40 JFAB O=C(CN1CCN(C(=O)CSc2nnc(-c3ccccc3F)n2-c2ccccc2)CC1)NC1CC1 12551188 BWKCNGSXSHBQBF-UHFFFAOYSA-N 494.596 2.588 0 40 JFAB CC(C)C[C@@H](C(=O)Nc1cccc(S(=O)(=O)NC2CC2)c1)N1C(=O)c2ccccc2C1=O 12808423 WXAGUVLLMOGNTC-FQEVSTJZSA-N 455.536 2.777 0 40 JFAB Cc1ccc(C)c(N(CCCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)S(C)(=O)=O)c1 14401151 GGGRIIRLSQBLPF-UHFFFAOYSA-N 487.622 2.923 0 40 JFAB Cc1ccc(NC(=O)CN2C(=O)N[C@@]3(CCCC[C@H]3C)C2=O)cc1S(=O)(=O)N1CCCCC1 14680121 GQRPKAMYDQZTHQ-UZUQRXQVSA-N 476.599 2.609 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccnc3)c(=O)n2[C@H]1c1ccc(Br)cc1 16682461 UPVKGDNHSBGARJ-OXRZLYTFSA-N 484.375 2.956 0 40 JFAB CCOCCn1/c(=N\C(=O)c2ccccc2S(C)(=O)=O)sc2cc(NC(C)=O)ccc21 16689658 GBSINFJRKHLGQZ-XTQSDGFTSA-N 461.565 2.842 0 40 JFAB Cn1cc(C(=O)N2CCN(CC(=O)c3ccc(Cl)cc3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 16839105 YJHCEGCVRCTCFY-UHFFFAOYSA-N 489.963 2.970 0 40 JFAB COc1ccc(N(CC(=O)N/N=C/c2ccc(C(=O)O)cc2)S(=O)(=O)c2ccccc2)c(OC)c1 19950659 FFJURLSSEVHAJS-MFKUBSTISA-N 497.529 2.748 0 40 JFAB CCOCCCNC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1OC 20009853 JIWBAPURXNGVIJ-GOSISDBHSA-N 454.976 2.781 0 40 JFAB Cc1ccc(Cl)cc1N1CCN(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)CC1 20245287 COJOQFBDJIJMCR-UHFFFAOYSA-N 468.982 2.749 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(CCNC(=O)C(=O)Nc2ccc(OC)c(Cl)c2)cc1 22229274 OOJPZNJXJHPJRW-UHFFFAOYSA-N 467.975 2.677 0 40 JFAB O=C(CN1CCN(Cc2nc3cc(-c4ccc(Cl)cc4)sc3c(=O)[nH]2)CC1)NC1CC1 22791590 IVDIIKXKHDCODO-UHFFFAOYSA-N 457.987 2.701 0 40 JFAB C[C@H]1CN(Cc2csc(NC(=O)c3ccc(=O)n(CCOc4ccccc4)n3)n2)C[C@@H](C)O1 25060398 RZSPQYMNSVSPPM-CALCHBBNSA-N 469.567 2.640 0 40 JFAB O=C(c1cc(=O)c2ccc(Br)cc2o1)N(Cc1ccco1)[C@H]1CCS(=O)(=O)C1 27989605 FHSGYFBPHREFCD-ZDUSSCGKSA-N 466.309 2.978 0 40 JFAB COc1ccccc1N1CCN([C@@H](C(=O)O)c2c[nH]c3cc(NC(=O)CCC(=O)O)ccc23)CC1 31821055 OMAFPPPMRRLUPF-XMMPIXPASA-N 480.521 2.928 0 40 JFAB O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)N1CCC(c2ccc(O)cc2)CC1 32891577 FWLRDCDWCGCHHH-UHFFFAOYSA-N 459.568 2.502 0 40 JFAB CCOC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)c3c(C)c(C)cc(C)c3C)CC2)CC1 32999907 GNQILWROJGRQOI-UHFFFAOYSA-N 465.616 2.622 0 40 JFAB CCOC(=O)[C@@H]1CCCN(C(=O)c2cccc(S(=O)(=O)N(C)c3ccc(OC)cc3)c2)C1 33005366 WLXMYSWBKZITFB-GOSISDBHSA-N 460.552 2.936 0 40 JFAB COC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(OC)c(OC)c2)C1 34695703 BVRSMDQKYFDPMX-OAHLLOKOSA-N 462.524 2.530 0 40 JFAB CSCC[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)C(=O)NC1CCCC1 36579830 LYVCCNAFUCIOGV-HXUWFJFHSA-N 485.647 2.523 0 40 JFAB COc1ccc(S(=O)(=O)c2cnc(N3CCN(c4ccccc4Cl)CC3)nc2N)cc1 67336336 BGMQACWRLOUJST-UHFFFAOYSA-N 459.959 2.880 0 40 JFAB CC1=C(CC(=O)NCC(=O)NCC(=O)O)c2cc(F)ccc2/C1=C/c1ccc([S@](C)=O)cc1 101424759 OHZZVRGJXKCOLS-NVCUUJNQSA-N 470.522 2.598 0 40 JFAB O=C1c2ccccc2C(=O)N1CCCSC(=S)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2 113481170 XKPXXCXSCLBSFY-HZPDHXFCSA-N 453.589 2.972 0 40 JFAB Cc1cccc(C)c1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Br)cc2)C1 138705924 YJWXYBYZKGEYOK-MRXNPFEDSA-N 488.338 2.741 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 222504527 DOHUIQDLJYYLPG-QGZVFWFLSA-N 466.003 2.886 0 40 JFAB CCCCNS(=O)(=O)c1ccc(OCC(=O)N(C)Cc2cc(OC)c(OC)c(OC)c2)cc1 222721120 PLQXAWROLJKMMJ-UHFFFAOYSA-N 480.583 2.828 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 224028892 WHDPDFUIBSGARB-SFHVURJKSA-N 475.611 2.577 0 40 JFAB O=C(NCc1ccc(CN2CCOCC2)cc1)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 224570793 NWVRHYYHTCXEAO-AREMUKBSSA-N 499.677 2.810 0 40 JFAB COc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1 225483459 NUQWNGHQRFPXTP-IBGZPJMESA-N 475.611 2.712 0 40 JFAB Cc1cccc(N2CCN(C(=O)CCCN(c3ccc4c(c3)OCCO4)S(C)(=O)=O)CC2)c1C 225709895 AKQHMNBCXGIKED-UHFFFAOYSA-N 487.622 2.970 0 40 JFAB O=C(Nc1nnc(S(=O)(=O)NCc2nc(-c3cccc(Cl)c3)no2)s1)c1ccccc1 225713384 PMMXZNNPNFHZEA-UHFFFAOYSA-N 476.927 2.972 0 40 JFAB CCOC(=O)COc1ccc(NC(=O)[C@@]2(C)CCN(c3ccc(OC)cc3)S2(=O)=O)cc1 225950151 SOSYIPYWGRXFFO-JOCHJYFZSA-N 462.524 2.574 0 40 JFAB COC(=O)[C@H]1CN(C(=O)C2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)c2ccccc2O1 226076359 JCHLDINEODKLRG-JOCHJYFZSA-N 486.590 2.980 0 40 JFAB CC(=O)OC(OC(C)=O)[C@]12C=C[C@H](O1)[C@@H]1C(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C(=O)[C@@H]12 226650555 XVLQOVRSYDPPQA-XTDOFWJNSA-N 473.787 2.624 0 40 JFAB COC(=O)C1=C(C)N=c2sc(=Cc3ccc(C(=O)OC)cc3)c(=O)n2[C@H]1c1ccc(SC)cc1 254814663 PUJIJOWBYWBBQD-NRFANRHFSA-N 494.594 2.917 0 40 JFAB Cc1cc(Br)ccc1NC(=O)COC(=O)[C@H](C)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408655631 HXCMVCWBJYFMQD-HHDFAXHISA-N 463.328 2.659 0 40 JFAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C(N)=O)CC2)c2cc(Cl)ccc2C)cc1 409023694 CDMLJZIGOCAGGE-UHFFFAOYSA-N 463.987 2.876 0 40 JFAB COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(Cl)c1OCC(=O)O 409024487 UDORORUENOICDW-LZYBPNLTSA-N 473.869 2.652 0 40 JFAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NC[C@H]2CCCO2)cc1Cl 409389730 IQPJJWGBSSXUFJ-GOSISDBHSA-N 466.987 2.877 0 40 JFAB COc1cc(CN2CCOC[C@](O)(COc3cccc(F)c3)C2)ccc1OCCn1ccnc1 585275141 YERLZIOXJOWMCM-VWLOTQADSA-N 471.529 2.752 0 40 JFAB COC(=O)[C@H]1C[C@@H](N(CCCCO)C(=O)OC(C)(C)C)CN1C(=O)OCc1ccccc1 1857793733 XQOLZEOCJUTWIN-RTBURBONSA-N 450.532 2.949 0 40 JFAB COCCn1nc(C(=O)NC[C@@H]2CC[C@@H](C)C[C@H](O)C[C@@H](c3ccccc3)C[C@@]2(C)O)ccc1=O 2037884084 VFBNXNZHKIJPEE-SSRPITISSA-N 485.625 2.732 0 40 JFAB COCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(OC)cc2OC)C1=O 2098191 XLIXPWCTRMHEGL-SQJMNOBHSA-N 463.534 2.907 0 40 JFAB biogenic COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)OCC(=O)NC1CCCC1 3309185 WVMCNEREAOEMDI-UHFFFAOYSA-N 458.536 2.662 0 40 JFAB O=C1C(/C=C\c2ccc(Cl)cc2)=NN[C@@H]2N1N=C1NC(=O)C3(NN12)c1ccccc1-c1ccccc13 5955034 QQWWLDJIZOKBBU-GPFJBENQSA-N 495.930 2.570 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)cc3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC 8443572 VECZHXMQKNFYAF-FNUHDPNESA-N 480.542 2.521 0 40 JFAB COc1ccccc1CNC(=O)C(=O)NC[C@H](c1ccco1)S(=O)(=O)c1ccc(C)cc1 8601318 GCLSSWQVYWRNLV-OAQYLSRUSA-N 456.520 2.544 0 40 JFAB COc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2CCc2ccccc2)cc1OC 8739152 LTNOTBFZIRJLPN-UHFFFAOYSA-N 459.506 2.613 0 40 JFAB CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)CNC(=O)c2ccc3c(c2)OCO3)cc1 8879051 NZXPBMSXPYOPFX-UHFFFAOYSA-N 473.551 2.737 0 40 JFAB CCOc1ccccc1Oc1c(C)oc2cc(OCC(=O)N[C@@H]3CCS(=O)(=O)C3)ccc2c1=O 8991090 FJXVWFXLZGMVOE-MRXNPFEDSA-N 487.530 2.975 0 40 JFAB CCOc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)NC[C@@H]3CCCO3)CC2=O)cc1 9191225 GIOADMPOYSAELP-PXNSSMCTSA-N 451.523 2.986 0 40 JFAB O=C(c1ccccc1)N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)CC1 9364080 KTQTVVUVCOSCOZ-UHFFFAOYSA-N 495.645 2.951 0 40 JFAB COc1ccc(CNC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1OC 9580021 NVPLKZXSINOKRB-UHFFFAOYSA-N 490.578 2.742 0 40 JFAB C[C@@]1(NC(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)CCS(=O)(=O)C1 9864864 AQICREAYUKFKPW-JOCHJYFZSA-N 454.577 2.991 0 40 JFAB COc1ccc(S(=O)(=O)CC(=O)N2CCN(c3nc4c(F)cc(F)cc4s3)CC2)cc1 10219425 ZLLJNGFKKAHVRI-UHFFFAOYSA-N 467.519 2.706 0 40 JFAB COc1ccc(-c2nnc3n(Cc4c(F)cccc4Cl)c4c(=O)[nH]c(=O)n(C)c4n23)cc1 10966937 PQEOQWKDENQYOK-UHFFFAOYSA-N 454.849 2.587 0 40 JFAB Cc1cccc(-n2c(SCC(=O)Nc3sc4c(c3C(N)=O)CCC4)nnc2N2CCOCC2)c1 12550658 UVTUWEWLOQOLMD-UHFFFAOYSA-N 498.634 2.792 0 40 JFAB Cc1ccc(-c2noc(CN3CCN(C(=O)COc4cccc(N5CCCC5=O)c4)CC3)n2)cc1 12761805 PSKXPVHERPXOJJ-UHFFFAOYSA-N 475.549 2.895 0 40 JFAB Cc1ccc(CNC(=O)c2nnc(CN3C(=O)N[C@](C)(c4ccc(F)cc4)C3=O)s2)cc1 12886521 WRLDDVIXRVULMZ-JOCHJYFZSA-N 453.499 2.883 0 40 JFAB COc1ccc(C[C@H](NC(C)=O)C(=O)NC2CCN(C(=O)Nc3ccccc3OC)CC2)c(OC)c1 13085353 OTQRTFBEHPDGHR-QFIPXVFZSA-N 498.580 2.572 0 40 JFAB O=C(CCCNS(=O)(=O)c1ccc2c(c1)OCCO2)N1CCN(c2cccc(Cl)c2)CC1 13098923 LNLBBJAGDDSILX-UHFFFAOYSA-N 479.986 2.519 0 40 JFAB O=C(c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)N1CCN(Cc2cccc3ccccc23)CC1 13121211 RYDGYPYLNVLWRP-UHFFFAOYSA-N 497.592 2.958 0 40 JFAB COc1ccccc1CNC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1 13141286 ZQBOVNVUIORKSE-UHFFFAOYSA-N 473.595 2.636 0 40 JFAB COCCNC(=O)[C@H](c1cccc(OC)c1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1 13509009 IDQIYRKEEOPUMC-VWLOTQADSA-N 473.533 2.977 0 40 JFAB CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)NC1CCCC1 13627952 HUQGTBJTNPQZSB-FVJLSDCUSA-N 467.607 2.816 0 40 JFAB CC[C@@H](C)[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(OC)cc2)C1)C(=O)Nc1nccs1 13629668 MMEKXAOIGMUOLB-GJYPPUQNSA-N 494.639 2.722 0 40 JFAB COc1ccc(N(CC(=O)NCCCN(C)C)S(=O)(=O)c2ccc(C)cc2)cc1Cl 13675548 JWYVOOQVZVNDMZ-UHFFFAOYSA-N 453.992 2.920 0 40 JFAB CC1(C)CS(=O)(=O)N(c2ccc(S(=O)(=O)Nc3ccccc3Br)cc2)C1=O 13692620 OKBLNUWYAOBCFP-UHFFFAOYSA-N 473.370 2.953 0 40 JFAB O=C(CN1CCN(C(=O)c2ccc3c(c2)OCO3)CC1)Nc1ccc(OC(F)(F)F)cc1 14116767 NKQFNWZUAOWDSC-UHFFFAOYSA-N 451.401 2.710 0 40 JFAB CCCCN(C(=O)CSCC(=O)Nc1cccc(C)c1)c1c(N)n(CCCC)c(=O)[nH]c1=O 14623886 DASAETAMZMDSFU-UHFFFAOYSA-N 475.615 2.732 0 40 JFAB CCCOc1ccc(N2C(=O)C[C@@H](NC3CCN(S(=O)(=O)c4ccccc4)CC3)C2=O)cc1 15084318 SXXXMRKWGPQHMU-JOCHJYFZSA-N 471.579 2.550 0 40 JFAB Cc1cccc(C)c1NC(=O)[C@H](c1cccn1C)N(C(=O)C[C@H]1NC(=O)NC1=O)c1ccccc1 15413656 JZKLBVLGBUMJBI-XXBNENTESA-N 473.533 2.953 0 40 JFAB CS(=O)(=O)N(CC(=O)Nc1ccc(N2CCCC2=O)cc1)c1ccccc1Br 20456624 YKNURDGSBJZAIL-UHFFFAOYSA-N 466.357 2.981 0 40 JFAB CCn1ccc(/C=c2/sc3n(c2=O)[C@H]2c4ccccc4O[C@@](C)(N=3)[C@H]2C(=O)Nc2ccccc2C)n1 22820679 QWCQXKFCBOZEKJ-RMVCGKRESA-N 499.596 2.850 0 40 JFAB O=C(NCCc1ccccn1)C1CCN(S(=O)(=O)c2cccc(OC(F)(F)F)c2)CC1 24604497 QKMCPKBUIASKEW-UHFFFAOYSA-N 457.474 2.740 0 40 JFAB O=C(CNS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)NCC1(N2CCOCC2)CCCCC1 32967417 DMHOELNMJBPNJB-UHFFFAOYSA-N 497.967 2.788 0 40 JFAB CCC[C@H](c1nnnn1C[C@H]1CCCO1)N(CCCO)Cc1cc2cc(OCC)ccc2[nH]c1=O 33937379 NSXKAYGOJVHDDI-FYYLOGMGSA-N 484.601 2.818 0 40 JFAB COc1ccc(NC(=O)Cn2ncn3nc(-c4ccc(Br)cc4)cc3c2=O)c(OC)c1 67197270 BHPZJSUORZBAAJ-UHFFFAOYSA-N 484.310 2.976 0 40 JFAB COc1cc(/C=C/C(=O)N[C@@H](CCSC)C(=O)Nc2ccc3oc(=O)[nH]c3c2)cc2c1OCCO2 69570792 MMQLYXCAWKUGAM-GIZXNFQBSA-N 499.545 2.791 0 40 JFAB COc1ccccc1CCN1C(=O)N[C@@H](CC(=O)NCCc2c[nH]c3ccc(F)cc23)C1=O 96231344 RLYUIUPKTHSAEY-FQEVSTJZSA-N 452.486 2.528 0 40 JFAB C[C@@H](Oc1ccccc1)C(=O)N1CCN(C(=O)c2nnn3c2CO[C@@H](c2ccc(Cl)cc2)C3)CC1 97139455 PYGYIAZKKAPNRS-VGOFRKELSA-N 495.967 2.955 0 40 JFAB COc1ccc([C@H]2Cn3nnc(C(=O)N4CCN(C(=O)c5sccc5C)CC4)c3CO2)cc1 97943559 XXHHALPBFUXNJO-LJQANCHMSA-N 467.551 2.526 0 40 JFAB COc1ccc([C@H]2Cn3nnc(C(=O)N4CCN(C(=O)c5ccccc5Cl)CC4)c3CO2)cc1 97943594 HDWOIOBUJVOKNH-OAQYLSRUSA-N 481.940 2.810 0 40 JFAB COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@@H]4ON=C(c5ccc(OC)cc5OC)[C@@H]43)[C@H]2C1=O 100219176 RUYHNWNBMOPCMK-BRWNRXJESA-N 476.485 2.665 0 40 JFAB Cc1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1OCC(=O)Nc1ccc(CC(N)=O)cc1 222804987 JJFWETFSCMPNQG-UHFFFAOYSA-N 471.510 2.980 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 223742748 CYEYJAAMFWZDCD-OAHLLOKOSA-N 469.966 2.799 0 40 JFAB CSc1nnc(NC(=O)[C@@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)s1 223750447 JTQZTZSECJWJPD-INIZCTEOSA-N 462.578 2.996 0 40 JFAB COc1ccc(-c2nnc(NC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3C)s2)cc1 223755461 PTWPENJZFYZSEF-UHFFFAOYSA-N 474.564 2.795 0 40 JFAB CCCN1C(C)=NS(=O)(=O)c2cc(C(=O)N3C[C@@H](C(=O)OC)Oc4ccccc43)ccc21 225866010 WETVWCABVXQSRA-IBGZPJMESA-N 457.508 2.605 0 40 JFAB COC(=O)[C@@H]1CN(C(=O)CN(Cc2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c2ccccc2O1 226063283 IVLMPHKYDHGLKY-SFHVURJKSA-N 487.361 2.722 0 40 JFAB CC(=O)N1CCN(Cc2cccc(OCCCn3cccn3)c2)C[C@@](O)(COc2ccc(F)cc2)C1 585279020 BUELQIYWUXHMRS-MHZLTWQESA-N 496.583 2.966 0 40 JFAB COCC12CCCCN(C(=O)c3ccc(O)nn3)CCOc3ccccc3C(=O)N(CC1)CC2 643575436 RWEBFTBVVOJNHB-UHFFFAOYSA-N 468.554 2.756 0 40 JFAB CC(C)C(=O)Nc1nc(O)c2c(n1)N[C@H](C)[C@@H](C)N2C(=O)c1ccc[n+](Cc2ccccc2)c1 719483 ZQQNGICKLUGZCB-IAGOWNOFSA-O 461.546 2.962 0 40 JFAB CCC(C)(C)n1nnnc1CN(CCN1CCOCC1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 926917 JLXXXOVPGJBOCX-UHFFFAOYSA-N 467.618 2.611 0 40 JFAB CCOC(=O)Cn1nnnc1CN(Cc1ccccc1OC)Cc1cc2c(C)cc(C)cc2[nH]c1=O 927480 DZOXJFIPBGQZAE-UHFFFAOYSA-N 490.564 2.906 0 40 JFAB CC(C)c1nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)c2c(=O)n(C)c(=O)n(C)c2n1 6530298 CAWKRAZBSWECBX-UHFFFAOYSA-N 467.473 2.900 0 40 JFAB COc1ccccc1NC(=O)[C@H](C)OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1 8723472 HTLGHWGBWZMSBN-INIZCTEOSA-N 475.567 2.730 0 40 JFAB NC(=O)c1c(NC(=O)CSc2nnc(NC[C@H]3CCCO3)s2)sc2c1CCCC2 8745362 QEIHCDQETSNIOT-SNVBAGLBSA-N 453.615 2.899 0 40 JFAB C[C@H](CC(=O)OCC(=O)NCCNC(=O)COC(=O)C[C@@H](C)c1ccccc1)c1ccccc1 8753842 SQRRGRHWEJJUIF-WOJBJXKFSA-N 468.550 2.693 0 40 JFAB CCCN(C(=O)CSc1nc2ccc(OC)cc2[nH]1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 8759235 MJODRLCKWOMUOD-UHFFFAOYSA-N 494.577 2.587 0 40 JFAB Cc1cc(NC(=O)CSc2nnc(NC(=O)[C@H]3CC(=O)N(c4ccccc4C)C3)s2)no1 8830507 WZBPXRYULAVWGN-ZDUSSCGKSA-N 472.552 2.865 0 40 JFAB Cc1ccc([C@H](CC(=O)O)NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)cc1 8893165 ZCRBSTDFBGWFIU-FVJLSDCUSA-N 460.552 2.739 0 40 JFAB CN(C(=O)CSc1nc(C(C)(C)C)nc2c1c(=O)n(C)c(=O)n2C)[C@H]1CCCc2ccccc21 9253374 ZYUIXTMCBSPYGV-KRWDZBQOSA-N 481.622 2.953 0 40 JFAB CCc1nnc(NC(=O)CSc2nnc(CC(=O)Nc3ccc(Cl)cc3)n2C)s1 9263985 QEZZJVRAMSFXLT-UHFFFAOYSA-N 451.965 2.794 0 40 JFAB O=C(CCn1c(=O)c2sccc2n(CC(=O)Nc2ccc(F)cc2)c1=O)NCc1cccs1 9409827 XBRRZIKTNITFNC-UHFFFAOYSA-N 486.550 2.771 0 40 JFAB O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1cccc(CN2CCCC2=O)c1 9498206 WFRFXDDOJCFFGH-UHFFFAOYSA-N 477.970 2.736 0 40 JFAB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl 9533833 NGVJNWKXFKOILA-UHFFFAOYSA-N 481.361 2.943 0 40 JFAB Cc1cccc(NS(=O)(=O)c2ccc(C(=O)Nc3cc(C(N)=O)cc(C(N)=O)c3)cc2)c1C 9546310 OOKJAUHCSBKOOJ-UHFFFAOYSA-N 466.519 2.554 0 40 JFAB CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1 9582878 SBYWGEURFNRZQU-UHFFFAOYSA-N 475.596 2.872 0 40 JFAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)C1=O 9584992 PAAOWKBYLRFZCE-VWLOTQADSA-N 492.557 2.667 0 40 JFAB CCN(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C)cc1)[C@@H]1CCS(=O)(=O)C1 9662729 CVAYPQQQJOSNBZ-GOSISDBHSA-N 471.604 2.822 0 40 JFAB O=C(CCNC1=NS(=O)(=O)c2ccccc21)Nc1ccc(-c2nnc3n2CCCCC3)cc1 9712011 IFQBOYZWXXKRAU-UHFFFAOYSA-N 464.551 2.739 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1 9715584 MBSWEHXZNNOVKN-UHFFFAOYSA-N 492.604 2.981 0 40 JFAB O=C(C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 9738894 WFMBRKHVJAQTGM-UHFFFAOYSA-N 486.569 2.733 0 40 JFAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 9782701 WRAOYSZUNIYTHX-RUZDIDTESA-N 479.602 2.972 0 40 JFAB CCN(Cc1cc(Br)ccc1OC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 10431644 VECQVWAFTUZFMC-UHFFFAOYSA-N 459.344 2.965 0 40 JFAB COC(=O)c1ccc(NC(=O)COC(=O)[C@@H](CC(C)C)N2C(=O)c3ccccc3C2=O)cc1 10860700 GFMXOMXSUNDGBX-LJQANCHMSA-N 452.463 2.666 0 40 JFAB O=C(CCc1ncc(-c2ccc(F)cc2)o1)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 11402473 BTMMYYBCPSCCET-UHFFFAOYSA-N 473.526 2.751 0 40 JFAB COc1ccccc1N1CCN(S(=O)(=O)c2c(C)cc(N3CCCCS3(=O)=O)cc2C)CC1 12209720 ISCMKKOBUCKHLJ-UHFFFAOYSA-N 493.651 2.753 0 40 JFAB CCOC(=O)N1CCC(NC(=O)CNC(=O)c2ccc3nc(-n4cccc4)sc3c2)CC1 12323469 GLWPDMILLVIYEH-UHFFFAOYSA-N 455.540 2.554 0 40 JFAB COc1ccc2nc(NC(=O)[C@@H](C)NS(=O)(=O)c3ccc4c(c3)OCCCO4)sc2c1 12730175 HLKKKWWGOUUDDT-GFCCVEGCSA-N 463.537 2.772 0 40 JFAB O=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCC3)Nc1cc(S(=O)(=O)N2CCCC2)ccc1O 12844636 VOANTXIGRCKUCC-UHFFFAOYSA-N 488.591 2.535 0 40 JFAB O=C(CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 13072280 WATOREUPMMULKO-WOJBJXKFSA-N 461.584 2.755 0 40 JFAB CCCS(=O)(=O)N1CCC[C@@H](c2nc(O)c3nnn(Cc4cccc(Cl)c4)c3n2)C1 13083317 PYPFTXJZLHAXIK-CQSZACIVSA-N 450.952 2.548 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(CN3C(=O)N[C@@](CC(C)C)(c4ccccc4)C3=O)CC2)cc1 13097748 JUCPUCDIHYCGLV-VWLOTQADSA-N 484.622 2.752 0 40 JFAB O=C(O)CCNC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)cc1 13382097 HTYYOOHBTVRZKK-DHDCSXOGSA-N 461.268 2.540 0 40 JFAB COCCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 13685060 KBRDODDBDPMMPO-UHFFFAOYSA-N 479.986 2.756 0 40 JFAB COc1ccc(N2C[C@@H](c3nnc(NC(=O)CCS(=O)(=O)c4ccccc4)s3)CC2=O)cc1 13944624 BJJLGBHFZIGGEC-HNNXBMFYSA-N 486.575 2.870 0 40 JFAB CCS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCC(C)C)c1ccc2c(c1)OCO2 14397309 CUQNIMONNWREGB-UHFFFAOYSA-N 461.540 2.596 0 40 JFAB C[C@H]1C(=O)C[C@H](c2ccco2)N2C(=O)[C@@H]3[C@@H](C(=O)NCCc4c[nH]c5ccccc45)[C@H]4C=C[C@@]3(O4)[C@@H]12 15894177 NQFKVZDAVZCBDX-VVQSGRSMSA-N 485.540 2.920 0 40 JFAB Cc1ccc(S(=O)(=O)[C@H](CNC(=O)C(=O)NCc2ccc3c(c2)OCO3)c2cccs2)cc1 17043214 SFRIBTURJOLARU-OAQYLSRUSA-N 486.571 2.733 0 40 JFAB CCOCCCNC(=S)N(CCCN1CCOCC1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 19940999 JIPHSCLQXZVTGZ-UHFFFAOYSA-N 474.671 2.970 0 40 JFAB COc1ccc(CCN2C(=O)[C@@H]3[C@@H](C(C)C)N[C@@]4(C(=O)Nc5c(Cl)cccc54)[C@@H]3C2=O)cc1OC 20566308 AEDJGYAMWXYUMV-KWALNSLNSA-N 497.979 2.976 0 40 JFAB C[C@@H](O)[C@@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC(=O)NCCC1=CCCCC1 20822273 KISAMXYYNQOBGS-BFUOFWGJSA-N 493.409 2.571 0 40 JFAB Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)CC1 21149759 KZHDMOOHOAIIHU-UHFFFAOYSA-N 482.606 2.973 0 40 JFAB CCCOc1ccc(N(CC(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)cc1 22427746 UTXFAFJGMZNTFJ-MRXNPFEDSA-N 468.597 2.522 0 40 JFAB C[C@@H](C(=O)Nc1ccc(OC(F)(F)F)cc1)N1CCN([C@H](C(N)=O)c2ccccc2)CC1 22781143 FOLCGGLBSMJAHI-KXBFYZLASA-N 450.461 2.756 0 40 JFAB O=C(CCN1CCN(CC(=O)Nc2ccc(F)cc2)CC1)Nc1ccc(N2CCCC2=O)cc1 22792315 JQRSMBWCZPGCMC-UHFFFAOYSA-N 467.545 2.537 0 40 JFAB CN1CCN(CCCNC(=O)c2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)CC1 22829658 VQAGYGKUWUNMCS-UHFFFAOYSA-N 479.046 2.674 0 40 JFAB COc1ccc(Cl)cc1NC(=O)[C@@H](C)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 25404359 UJAJJAKLONFKNY-QVKFZJNVSA-N 459.930 2.660 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(CC(=O)c3cc(C)n(C[C@@H]4CCCO4)c3C)CC2)cc1 30573200 TXECDKPOCPCKON-NRFANRHFSA-N 459.612 2.782 0 40 JFAB COc1ccc(CN2CCN(C(=O)CC[C@@H]3NC(=O)c4ccccc4N=C3O)CC2)c(OC)c1OC 32123863 CMUAWCUZFRTBSL-FQEVSTJZSA-N 496.564 2.537 0 40 JFAB biogenic Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1nnc2c(n1)[nH]c1ccccc12 32910186 GWIJBANFHCBJRZ-UHFFFAOYSA-N 456.553 2.796 0 40 JFAB COc1ccc(CN(CC(=O)NC2CCCC2)C(=O)CN2C(=O)COc3ccc(C)cc32)cc1 35312760 LLJRSEXSTJBZBE-UHFFFAOYSA-N 465.550 2.817 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCN(CC(=O)N(CCc2ccccc2)Cc2ccccc2)CC1 35388205 ANDXLJCIAFFHBW-UHFFFAOYSA-N 496.633 2.869 0 40 JFAB CNC(=O)[C@@H]1CN(C(=O)COC(=O)c2ccc(CSC(F)F)cc2)c2ccccc2O1 40066874 RDUXONPXZPZNCW-KRWDZBQOSA-N 450.463 2.839 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(CS(=O)(=O)N2CCCC2)cc1 44905179 ZLHCBAZHJQMWDZ-UHFFFAOYSA-N 477.608 2.649 0 40 JFAB COc1ccc(Cn2c(=O)c3sccc3n(CC(=O)NCc3ccc(F)cc3)c2=O)cc1 57426588 BFSQIJDCNGSOLE-UHFFFAOYSA-N 453.495 2.737 0 40 JFAB O=C(Nc1nc2c(s1)C(=O)CCC2)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 60362026 IEMHKIWRIIOVJB-UHFFFAOYSA-N 455.945 2.589 0 40 JFAB O=C(NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)Nc1ccccc1 67870831 HMQDCECLCNFOLW-QMDPOKHVSA-N 461.610 2.800 0 40 JFAB biogenic,in-vitro O=C(Cn1c(=O)n(CC(=O)NC2CCCC2)c(=O)c2oc3ccccc3c21)Nc1ccc(F)cc1F 72332034 YUHAQYCHFZXLFQ-UHFFFAOYSA-N 496.470 2.885 0 40 JFAB COC(=O)c1c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2OC)sc2c1CCCC2 105632981 XTEKJPFACJNLIB-UHFFFAOYSA-N 494.591 2.695 0 40 JFAB C[C@H](OC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)C(=O)N[C@H]1CCCC[C@@H]1C 108850105 DRFBXFKDWCWREY-DOXZYTNZSA-N 472.991 2.601 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCc1cc(OC)c(OC)c(OC)c1 223059172 DBQAQIVRNPUVGK-UHFFFAOYSA-N 492.594 2.755 0 40 JFAB CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 223552225 ZKKNVUSGIIGVRN-HXUWFJFHSA-N 499.633 2.987 0 40 JFAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 225571006 GTUJGXUXZHEAGC-MRXNPFEDSA-N 491.997 2.817 0 40 JFAB CN(CC(=O)Nc1ccc(CC(=O)N2CCCC2)cc1)S(=O)(=O)c1ccc(Br)cc1 226021021 WDPWBOFLFITNPN-UHFFFAOYSA-N 494.411 2.873 0 40 JFAB CC1(C)Oc2ccccc2[C@H]2OCC3(CCN(S(=O)(=O)c4cnc(O)nc4O)CC3)C[C@@H]21 257274339 NKOOWPMRAHUNAQ-MAUKXSAKSA-N 461.540 2.608 0 40 JFAB Cc1cc(C)n(CC(=O)N2CCC3(CC2)C[C@@H](Cc2ccccc2)N(CC(C)C)C3=O)c(=O)n1 257291616 QHWHSSJEXQFVET-HSZRJFAPSA-N 464.610 2.969 0 40 JFAB CCOc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NC[C@H]4CCCO4)CC3=O)cc2)cc1 408580558 RGRJCZOQCVWXML-FDDCHVKYSA-N 481.549 2.751 0 40 JFAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1C 408592820 LYYDYTJBGDVOHU-OSICKASQSA-N 457.596 2.528 0 40 JFAB CC(=O)N1CCN(CC2(O)CCN(c3ccccc3C)CC2)C[C@@](O)(COc2ccc(C)cc2)C1 585282050 GNTLBQSACNXXGL-NDEPHWFRSA-N 481.637 2.609 0 40 JFAB CC[C@@H](C)NS(=O)(=O)c1ccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)cc1 1325566 MNCAIVXPEWBRNL-MRXNPFEDSA-N 494.664 2.884 0 40 JFAB CCCC(=O)N[C@@](Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1)(C(=O)OCC)C(F)(F)F 3957229 MNOGMFLPLKYZKH-SFHVURJKSA-N 492.476 2.934 0 40 JFAB CCc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(CCN3CCCCC3)c(=O)n2C)cc1 8706314 VNXWPJHKJDGFKN-GOSISDBHSA-N 450.587 2.733 0 40 JFAB CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N2CCC3(CC2)OCCO3)s1 8912471 PZAPKBHMDBLIHZ-UHFFFAOYSA-N 486.637 2.811 0 40 JFAB COc1ccc(N2CCCn3c2nc2c3c(=O)n(CCc3ccccc3)c(=O)n2C)c(OC)c1 9519202 GFJJYOWNNXQDOV-UHFFFAOYSA-N 461.522 2.698 0 40 JFAB Cc1cccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)c1C 9519740 GYSBMJPWEZAYGR-UHFFFAOYSA-N 469.563 2.529 0 40 JFAB O=C(COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1F)Nc1ccc(OC(F)F)cc1 9561749 QTKDUGYCLKPUEF-INIZCTEOSA-N 472.441 2.762 0 40 JFAB CCOc1ccccc1OCCCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OC 9613353 NYZJDBHAAWMZAI-UHFFFAOYSA-N 478.567 2.913 0 40 JFAB COc1cc(C(=O)N[C@H](CCSC)C(=O)OCc2c(C)noc2C)cc(OC)c1OC 9630717 AXLRYXGEVIKBQF-MRXNPFEDSA-N 452.529 2.912 0 40 JFAB CC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)Nc2ccccc2N2CCOCC2)cc1 9635423 OMMLMPJLAZKPQV-UHFFFAOYSA-N 459.568 2.765 0 40 JFAB NS(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)c3ccc(Br)cc3)CC2)cc1 9985285 CYBRULKBGBQMQZ-UHFFFAOYSA-N 466.357 2.587 0 40 JFAB O=S(=O)(c1ccc2c(c1)CCN2S(=O)(=O)c1cc(Cl)ccc1Cl)N1CCOCC1 10119359 QEMHNJQFWYGUSK-UHFFFAOYSA-N 477.391 2.766 0 40 JFAB NC(=O)[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1)c1ccccc1 10268914 ACBWGKRFERQBHP-HXUWFJFHSA-N 457.939 2.775 0 40 JFAB C[C@H](NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)c1ccc(S(C)(=O)=O)cc1 10966706 GKBZQUTXKXHXKZ-AWEZNQCLSA-N 452.488 2.970 0 40 JFAB Cn1c(=O)c2c(n(C)c1=O)n1c(-c3c(F)cccc3Cl)nnc1n2Cc1ccccc1F 10968985 RJMIQLXGZBCQDJ-UHFFFAOYSA-N 456.840 2.728 0 40 JFAB COc1ccc(C(=O)N2CCC[C@H](C(=O)NCc3ccc(S(N)(=O)=O)s3)C2)c2ccccc12 11205861 OZEOYARNRXFJDQ-HNNXBMFYSA-N 487.603 2.726 0 40 JFAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1ccccc1N(C)S(C)(=O)=O 12542137 UCDRTMVYRHLXTD-UHFFFAOYSA-N 477.583 2.969 0 40 JFAB CN(CCCNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)c1ccccc1 12607248 DYJMUZSWHAERKT-UHFFFAOYSA-N 487.622 2.891 0 40 JFAB O=C(COc1cccc(I)c1)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 12752824 XIBRGNQAYWSKKK-INIZCTEOSA-N 471.316 2.890 0 40 JFAB C[C@@H](OC(=O)[C@H]1CC(=O)N(C2CCCC2)C1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 12847358 NVVGLRWQSGYDMB-MSOLQXFVSA-N 491.610 2.523 0 40 JFAB CCCn1c(=O)n(C[C@@H](O)COc2ccc(C(C)(C)C)cc2)c2cc(S(N)(=O)=O)ccc21 13008749 DGRSIWNYHDRAID-QGZVFWFLSA-N 461.584 2.598 0 40 JFAB O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)Nc1cc(Cl)ccc1-n1cncn1 13038554 YAKFWVILRNPNGO-UHFFFAOYSA-N 495.392 2.519 0 40 JFAB CC(=O)c1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)cc1 13131042 QECMCFJBDLLIAP-UHFFFAOYSA-N 476.498 2.603 0 40 JFAB O=C(CCCN1C(=O)NC2(CCCC2)C1=O)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1 14093739 QDKAAKAWJRZXJB-UHFFFAOYSA-N 466.504 2.994 0 40 JFAB COc1cc(-c2nnc(SCc3nc(N)nc(N)n3)n2-c2ccccc2F)cc(OC)c1OC 17653516 NZXOQDUGSBMDGK-UHFFFAOYSA-N 484.517 2.741 0 40 JFAB Cc1cc(=O)oc2c(C)c(OCC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc12 20412125 DUYHPFIIHXCLSG-UHFFFAOYSA-N 450.491 2.862 0 40 JFAB COc1ccc(CC(=O)N2CC[C@@H](CC(=O)O)[C@@H](CCN3CCN(c4ccccn4)CC3)C2)cc1 20463384 GAMVAJCEMXKSOK-GOTSBHOMSA-N 480.609 2.784 0 40 JFAB biogenic,in-vitro CCNC(=O)CN1CCN([C@H](C(=O)O)c2c[nH]c3ccc(OCc4ccccc4)cc23)CC1 20738017 NPRUSYNUPWQYDJ-DEOSSOPVSA-N 450.539 2.626 0 40 JFAB COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCc2nc[nH]c2[C@H]1c1ccc(OC)cc1F 20739332 LNLKPRUHERMQFO-RBBKRZOGSA-N 452.486 2.999 0 40 JFAB COc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccccc2)CC1 22246295 OFKKPCLPODUMHU-HSZRJFAPSA-N 479.602 2.934 0 40 JFAB COc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)NC[C@@H](c2ccsc2)N(C)C)cc1 23133136 QESYPTLGFLSUHH-PMACEKPBSA-N 453.630 2.869 0 40 JFAB C[C@@H]1Oc2ccc(NC(=O)CN3C(=O)N[C@@](C)(c4ccc5ccccc5c4)C3=O)cc2NC1=O 23936553 FQFRPSQBCBAIFQ-SXBQZSJRSA-N 458.474 2.965 0 40 JFAB O=C(c1cccs1)N1CCN(CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)CC1 23956523 ONHPXLWUHDMOMZ-UHFFFAOYSA-N 460.559 2.959 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(Cc3nc4sc5c(c4c(=O)[nH]3)CCCC5)CC2)cc1 33361114 DMSMBEWXODRRQU-UHFFFAOYSA-N 458.609 2.678 0 40 JFAB COc1ccccc1N1C[C@@H](C(=O)NCCN2C(=O)S/C(=C/c3ccccc3)C2=O)CC1=O 33668846 JNJNFBOWNUURAL-NNIWKIFQSA-N 465.531 2.901 0 40 JFAB CC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 36339207 NYXUXNSFFGVNMQ-IOMROCGXSA-N 467.584 2.868 0 40 JFAB O=C(CSc1nc2c(n1-c1ccccc1)CCCC2)N1CCN(CC(=O)N2CCCC2)CC1 36386953 PGSNMPQGNPKUBP-UHFFFAOYSA-N 467.639 2.610 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCC(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)CC2)c1 37224325 RLFVTGKFWMCULP-SESVDKBCSA-N 463.644 2.857 0 40 JFAB C=CS(=O)(=O)NC[C@]1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C 38322796 CXVCYVMLABWRLX-OAQYLSRUSA-N 466.629 2.957 0 40 JFAB COc1ccc(-c2cc3c4nn(CC(=O)N5CCCc6ccccc65)c(=O)n4ccn3n2)cc1 38487544 URTCNYOLXTXVOD-UHFFFAOYSA-N 454.490 2.799 0 40 JFAB CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)N[C@@H]2CCCN(Cn3c(=O)oc4ccccc43)C2)C1 40149237 BOKUOJVCMQJTND-QZTJIDSGSA-N 458.559 2.780 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cccc(N2NC(=O)[C@H]3CC=CC[C@@H]3C2=O)c1 62588311 GOEPYCRZRPKYRW-IRXDYDNUSA-N 479.489 2.703 0 40 JFAB CCCn1cc(C(=O)N2CCSCC2)c(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)n1 67337629 BHOOCPDWHILLBE-UHFFFAOYSA-N 498.074 2.646 0 40 JFAB CCOC(=O)C1=NN(c2ccc(OC)cc2)[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12 100942828 RYGPBIPYYIMQGX-SJLPKXTDSA-N 472.295 2.755 0 40 JFAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 222820033 GDFBDQXQJMKEQI-QFIPXVFZSA-N 493.601 2.932 0 40 JFAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 222964060 OOWJHWOWPGCPDZ-LJQANCHMSA-N 475.611 2.795 0 40 JFAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 223124963 URVDZVHKXLDBTG-OAQYLSRUSA-N 488.654 2.941 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 223999596 XDHTZQZQJRPXHJ-LJQANCHMSA-N 475.611 2.795 0 40 JFAB COc1ccccc1N(CCCC(=O)NCCCN1CCc2ccccc2C1)S(C)(=O)=O 224729839 NCWDFHHNASVWTP-UHFFFAOYSA-N 459.612 2.806 0 40 JFAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCc2ccco2)cc1N1C(=O)CCC1=O 225059843 IJIKKHCKIMVIDF-UHFFFAOYSA-N 483.502 2.672 0 40 JFAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O 225370979 XSAMLJWRCJQEGE-JOCHJYFZSA-N 475.611 2.795 0 40 JFAB CCn1cc(NC(=O)CN2C[C@@H]3CCCCN(C(=O)c4cccc(OC)c4OC)[C@@H]3C2)c(C)n1 257227317 FOSFBBPPJHIZLR-GHTZIAJQSA-N 469.586 2.794 0 40 JFAB CN(Cc1ccc(F)cc1)[C@H]1[C@H](NC(=O)CCCC(=O)O)C[C@@H](Oc2cccc(F)c2)[C@@H]1O 257275929 NROUFTDVUMVYRZ-CHOVIJNXSA-N 462.493 2.717 0 40 JFAB COc1ccc(CCNC(=O)[C@@H]2CN(C)C[C@H]2c2ccc(CNC3CCOCC3)cc2)cc1 257302686 SDVUDHOSBUTPRT-IZZNHLLZSA-N 451.611 2.968 0 40 JFAB CN(C)c1ncc(-c2ccc(Cl)cc2)c([C@@H]2CCCN(C(=O)[C@H]3CCC(=O)NC(=O)N3)C2)n1 257309525 UBHBWCDZJYEYDA-CRAIPNDOSA-N 470.961 2.557 0 40 JFAB Cc1ccc(F)cc1C(=O)N1CC2(C1)[C@@H](C(=O)N1CCOCC1)c1ccccc1C(=O)N2C(C)C 1549168451 WRFNQNIQGXZJJX-HSZRJFAPSA-N 479.552 2.836 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)cc3)c(=O)n2[C@H]1c1ccccc1 625779 PWGQWXZDWLBSKT-PZHBDVNGSA-N 462.527 2.724 0 40 JFAB COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3nccnc3OC)cc2)cc1 2186801 KXSWPUSNEYBZIU-LFYBBSHMSA-N 499.574 2.821 0 40 JFAB aggregator CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)OCC(=O)Nc1ccc(C(F)(F)F)cc1 2620666 FAYKHXWDUSKYCP-SFHVURJKSA-N 470.469 2.964 0 40 JFAB CC(C)C[C@H](NC(=O)[C@H](CCCNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C)C(N)=O 6134960 DLESLZSNPIALHC-OALUTQOASA-N 478.590 2.603 0 40 JFAB COc1ccc(/C=C(\NC(=O)c2ccc(OC)cc2)C(=O)N[C@@H](CCSC)C(=O)O)cc1 8681070 BGLRPLRHEHOFDU-QIYXJHPLSA-N 458.536 2.797 0 40 JFAB C[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(Cc2cc3c(cc2Br)OCO3)C1=O 8751199 VHSWGDMFPBNIHK-HXUWFJFHSA-N 461.268 2.916 0 40 JFAB Cc1cccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)CC2)c1C 9126317 RAVZXXYVEQZBMY-UHFFFAOYSA-N 499.633 2.824 0 40 JFAB COc1ccc(C)cc1S(=O)(=O)N(CCc1ccccc1)CC(=O)NCc1ccccn1 9192575 WITHLBQGZFEFRH-UHFFFAOYSA-N 453.564 2.948 0 40 JFAB O=C(c1cc(C2CC2)nn1-c1ccccc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 9245233 ZLSXRNYWBJBBBV-UHFFFAOYSA-N 494.573 2.668 0 40 JFAB Cc1ccccc1NC(=O)CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(Cl)cc1 9382073 DSXDOVPQPFLPQC-UHFFFAOYSA-N 482.953 2.927 0 40 JFAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)OCC(=O)NCc1cccs1 9440041 LVPDWCFUAVZATP-UHFFFAOYSA-N 486.571 2.981 0 40 JFAB O=C(NCc1ccc2c(c1)OCO2)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1 9491379 QNXPRJOGSSPXGM-UHFFFAOYSA-N 497.548 2.995 0 40 JFAB CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)c1cc(-c2ccc(C)cc2)nc2ccccc12 9492502 ICEPSXBCTSKBAC-LJQANCHMSA-N 465.575 2.976 0 40 JFAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)N2Cc3ccccc3C[C@@H]2C(N)=O)c1 9640747 PARBEFWVHFXLHM-BXKMTCNYSA-N 475.570 2.879 0 40 JFAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(CCCc3ccccc3)CC1)n2Cc1cccc(Cl)c1 9714412 VYHAWCKBAQVCGW-UHFFFAOYSA-N 493.011 2.880 0 40 JFAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(CCCc3ccccc3)CC1)n2CCCc1ccccc1 9714519 NXXIVFQMGMKKIJ-UHFFFAOYSA-N 486.620 2.811 0 40 JFAB COc1ccc(Cn2nnnc2S[C@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)cc1 9731228 IRIVGFMMOJRCPD-MRXNPFEDSA-N 454.556 2.686 0 40 JFAB CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)Nc1nnc(C2CC2)s1 9781620 OQXQRWWPXQWBGS-INIZCTEOSA-N 452.558 2.518 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OCCN1C(=O)c2ccccc2C1=O 11292204 QLYVCFFYXPVTCZ-UHFFFAOYSA-N 486.546 2.713 0 40 JFAB COc1ccc(CC(=O)Nc2ccc(NC(=O)c3ccco3)cc2)cc1S(=O)(=O)N1CCOCC1 11361817 NLYDRZZQNYZNLV-UHFFFAOYSA-N 499.545 2.743 0 40 JFAB CC(=O)NCc1ccc(-c2csc(NC(=O)c3cccc(S(=O)(=O)NC(C)C)c3)n2)o1 12053952 WVAFXUPUPZELNV-UHFFFAOYSA-N 462.553 2.978 0 40 JFAB CCOC(=O)c1c(C)n(C)c2ccc(OC[C@@H](O)CN3CCN(C(=O)c4ccccc4)CC3)cc12 12421908 RHAFBCOKWHVQFO-NRFANRHFSA-N 479.577 2.861 0 40 JFAB COc1ccc(C(=O)Nc2nnc(C)s2)cc1S(=O)(=O)N1C[C@@H](c2ccccc2)CC1=O 12427718 AAXDNFGGNDWSMG-INIZCTEOSA-N 472.548 2.812 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN(C)Cc1c(F)cccc1Cl 12549052 RJRCUVUTENXDHU-UHFFFAOYSA-N 485.965 2.579 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC[C@H](Nc1ccccc1)C(C)C 12557664 QMXCJRHDEOLIJI-NRFANRHFSA-N 461.584 2.583 0 40 JFAB COc1ccc(-c2nnn(CC(=O)N(c3ccccc3F)[C@@H](C)C(=O)NC3CCCC3)n2)cc1OC 12701435 AIPQEJLMXGYRRJ-INIZCTEOSA-N 496.543 2.977 0 40 JFAB COc1ccccc1N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)[C@H](C)C(=O)NC1CCCC1 12701566 NVXBCEKHIPQBEW-MRXNPFEDSA-N 466.517 2.968 0 40 JFAB COc1ccc(C(=O)NCC(=O)Nc2cccc(Cl)c2C)cc1S(=O)(=O)N1CCCC1 12755280 UHLLSUPMFLJIJZ-UHFFFAOYSA-N 465.959 2.810 0 40 JFAB CN1CCN(C(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c2nc3ccccc3nc21 12815537 NNYQPNVWAVYBLE-UHFFFAOYSA-N 451.552 2.901 0 40 JFAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)c(C)c1 12889301 HQSLJYTVIVVQBS-OAQYLSRUSA-N 493.651 2.962 0 40 JFAB CCCOc1c(Br)cc(C(=O)OCC(=O)NCCCC(=O)OCC)cc1OC 12917238 GBRPIFQPNYGEON-UHFFFAOYSA-N 460.321 2.863 0 40 JFAB C[C@H](C(=O)N1CCN(C(=O)c2ccco2)CC1)N1C(=O)N[C@@](C)(c2ccc3ccccc3c2)C1=O 12947845 CCQUKOSFQPPKIQ-QUGAMOGWSA-N 474.517 2.573 0 40 JFAB Cc1nc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)nc(C)c1C 12996456 OZXNYZMIQJYYEK-MRXNPFEDSA-N 450.586 2.542 0 40 JFAB CCC[C@@H](C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccc(F)cc1)C1CCCC1 13503065 TYKDAURZXZQOJA-NRFANRHFSA-N 479.574 2.953 0 40 JFAB CC1(C)Cc2c(c(N3CCCC3)nc3sc4c(=O)n(CC(=O)Nc5nccs5)nnc4c23)CO1 13686803 ISGLDVMWATUCKY-UHFFFAOYSA-N 497.606 2.948 0 40 JFAB Cn1c(=O)n(C)c2cc(NC(=O)CCCN(c3ccc(Cl)cc3)S(C)(=O)=O)ccc21 13847382 XWTSKWMIFCRDAS-UHFFFAOYSA-N 450.948 2.715 0 40 JFAB Cc1ccc2cc(CCNC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)c(=O)[nH]c2c1 13878726 WRQJHYBHAYHWLI-UHFFFAOYSA-N 453.564 2.984 0 40 JFAB CC(C)[C@@H](NCC(=O)NN1C(=O)N[C@@](C)(c2ccccc2)C1=O)c1ccc2c(c1)OCCCO2 14183601 XGVCDKGVRMBFEA-RDGATRHJSA-N 466.538 2.633 0 40 JFAB CS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2sc3c(c2C(=O)NC[C@H]2CCCO2)CCCC3)n1 16751403 GBAJOMWTWOHEQH-LLVKDONJSA-N 499.014 2.635 0 40 JFAB O=S(=O)(c1cccc2nsnc12)N1CCN(C[C@H](O)COc2cccc3ccccc23)CC1 19078362 MKQMTHYTTLPKHN-SFHVURJKSA-N 484.603 2.591 0 40 JFAB C[C@H](NC(=O)CSc1nnc(CN(c2ccc(F)cc2)S(C)(=O)=O)n1C)c1ccccc1 20416303 JAMJKXGOEQACTC-HNNXBMFYSA-N 477.587 2.890 0 40 JFAB C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(Cc2ccccc2)CC1 22924062 ZICMYLFPBQUXCR-HXUWFJFHSA-N 456.612 2.616 0 40 JFAB CN(CC(=O)N1CCN(Cc2ccccc2)CC1)C(=O)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 23818447 FGFLENWWAYVZEO-HSZRJFAPSA-N 497.039 2.995 0 40 JFAB CN(C)S(=O)(=O)c1cc(C(=O)OCCCN2C(=O)c3ccccc3C2=O)ccc1Br 24837297 IKWSSFHRPQNTJW-UHFFFAOYSA-N 495.351 2.543 0 40 JFAB COC(=O)c1ccc(CN2C(=O)N/C(=C/c3cc(Cl)cc(OC)c3O[C@@H](C)C(=O)O)C2=O)o1 34868889 WMPKHFGEUGAILZ-UQDQQJHMSA-N 478.841 2.673 0 40 JFAB COc1ccc(OC)c([C@H]2CCCN2CC(=O)N2CCN(CC(=O)Nc3cccc(F)c3)CC2)c1 35361682 WYKFQCZJRGGJAJ-HSZRJFAPSA-N 484.572 2.763 0 40 JFAB Cc1nccn1-c1ccccc1CNC(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O 38752447 LOSGVRSBWKOYHQ-UHFFFAOYSA-N 470.551 2.772 0 40 JFAB CCOc1ccccc1[C@H]1NC(=O)NC(CN2CCN(c3ccc(C)cc3)CC2)=C1C(=O)OC 57415797 CCZKPWZGLKCCDK-XMMPIXPASA-N 464.566 2.997 0 40 JFAB CN(CC(=O)Nc1cnccc1Oc1ccccc1)S(=O)(=O)c1ccc2c(c1)OCCO2 58156760 PQXMIDYUUSZVBY-UHFFFAOYSA-N 455.492 2.904 0 40 JFAB CCOC(=O)c1sc(NC(=O)CN2C(=O)[C@H]3CCCCN3C(=O)c3ccccc32)nc1C 79493662 ILVNMZXVBHMASB-MRXNPFEDSA-N 456.524 2.608 0 40 JFAB COc1ccc([C@@H]2c3c(cc(C)oc3=O)O[C@H]2C(=O)Nc2ccc3c(c2)OCCO3)cc1O 96336066 HECBTMOQTNGWRJ-IFMALSPDSA-N 451.431 2.965 0 40 JFAB CC[C@H]1CCCCN1c1nc(=O)c2c([nH]1)NC(=O)C[C@H]2C(=O)Nc1ccc(OC)cc1OC 139120934 KFLKWJPMQZWBQU-DZGCQCFKSA-N 455.515 2.621 0 40 JFAB CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 222413118 VTZBCFHPMFSQMA-INIZCTEOSA-N 451.976 2.578 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 223562581 PSXPEASXGASFLL-FQEVSTJZSA-N 459.612 2.931 0 40 JFAB O=C(NCCOc1ccccc1)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 224229352 NANOOOGUPKZWOQ-HSZRJFAPSA-N 452.532 2.979 0 40 JFAB CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)NCCOc2ccc(F)cc2)S1(=O)=O 224583818 UJRDZZHNMZTTDY-UHFFFAOYSA-N 464.515 2.939 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(CN4CCCC4=O)cc3)CC2)cc1 225499606 FPXOPFJVYZRFDZ-UHFFFAOYSA-N 485.606 2.535 0 40 JFAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCSc2nc(C)n[nH]2)Cc2ccccc2)cc1 225998730 KCJAXRZEHRRNQB-UHFFFAOYSA-N 459.597 2.521 0 40 JFAB CNc1cc(N2CCC[C@](O)(CNCc3ccc(OCCn4nc(C)cc4C)cc3)C2)ncn1 257312843 UPUCEHUAWRIMSO-VWLOTQADSA-N 465.602 2.532 0 40 JFAB Cc1cc(Br)ccc1NC(=O)COC(=O)[C@H](C)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O 408655628 HXCMVCWBJYFMQD-DHMYTKHGSA-N 463.328 2.659 0 40 JFAB CCCc1cc(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@H](C)NC(=O)C2)no1 643558870 GQSXKBULRAZVNX-HNNXBMFYSA-N 476.961 2.830 0 40 JFAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)OCn1nnc2ccccc2c1=O 2645708 HOEYMCATEHKHAB-SDNWHVSQSA-N 488.525 2.757 0 40 JFAB O=C(c1cc2ccccc2oc1=O)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 3364532 WSDOPBYDFKQQDW-UHFFFAOYSA-N 483.365 2.764 0 40 JFAB CCOC(=O)N1CCN(C(=O)CS(=O)(=O)c2cn(Cc3cccc(F)c3)c3ccccc23)CC1 4057508 ZCJJIELDXIBRTD-UHFFFAOYSA-N 487.553 2.903 0 40 JFAB O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccncc3)[C@H]2C(=O)N1c1ccc(N2CCOCC2)cc1 6144621 HDZBPQNOWHTHBV-WXFUMESZSA-N 456.502 2.969 0 40 JFAB COCCCNC(=S)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 6238952 WRSBESCQYZMHFG-UHFFFAOYSA-N 497.573 2.941 0 40 JFAB CCOC(=O)[C@H]1CCCN(C(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(F)cc3)cc2)C1 9096989 UHJVUODMMVLJEF-KRWDZBQOSA-N 478.542 2.831 0 40 JFAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)ccc1C 9116175 NUJGAPYRQSRVSP-UHFFFAOYSA-N 486.550 2.608 0 40 JFAB CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nnc(-c3cccnc3)n2C2CC2)C1=O 9365038 PHEXOJIBXNAMNB-HSZRJFAPSA-N 477.550 2.656 0 40 JFAB COc1ccc(NC(=O)CSc2nnc(-c3cc(-c4ccc(F)cc4)[nH]n3)n2N)cc1OC 9449702 DKGVLYUSWJSSCS-UHFFFAOYSA-N 469.502 2.936 0 40 JFAB CCCCn1c(N)c(N(CC(C)C)C(=O)CSc2nnc(C)n2-c2ccccc2)c(=O)[nH]c1=O 9507129 IAQPBALICLJCRO-UHFFFAOYSA-N 485.614 2.589 0 40 JFAB Cc1ccc(NC(=O)[C@@H](C)Sc2nnc(C3CC3)n2C2CC2)cc1S(=O)(=O)N1CCOCC1 9546663 RLKLRXYTYZBXPU-OAHLLOKOSA-N 491.639 2.939 0 40 JFAB O=C(CSc1ccc2nnc(CCNC(=O)c3ccccc3)n2n1)NCCc1ccccc1 9578383 BKDHRYOMAKWXSY-UHFFFAOYSA-N 460.563 2.548 0 40 JFAB O=C(Cn1c(C(F)(F)F)nc2ccccc21)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 9586118 QXIGQDACLKIPJT-UHFFFAOYSA-N 468.457 2.715 0 40 JFAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)c1 9632201 UBUMNVZQGTUGTJ-UHFFFAOYSA-N 473.985 2.856 0 40 JFAB Cc1cc(-n2c(C)cc(C(=O)CN3C(=O)N[C@@](C)(Cc4ccc5c(c4)OCO5)C3=O)c2C)no1 9634380 PAULWIIBKOEJOB-DEOSSOPVSA-N 464.478 2.855 0 40 JFAB C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)Nc2ccc(N3CCCCC3)cc2)C1=O 9647877 MKVZJFOIARBPSG-DEOSSOPVSA-N 450.495 2.811 0 40 JFAB O=C(NCCn1ncc2c(=O)n(Cc3ccc(Br)cc3)cnc21)c1ccc(F)cc1 12071313 WIINHWAWBZSDGH-UHFFFAOYSA-N 470.302 2.973 0 40 JFAB CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O 12878351 WQEIPNVUCRYBFD-WVFSVQOHSA-N 462.506 2.570 0 40 JFAB biogenic O=C(CSc1nnc(-c2ccncc2)n1C1CC1)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 13112633 YTFYBWVXYBSNGX-LJQANCHMSA-N 469.592 2.987 0 40 JFAB O=C(C[C@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)NCCOc2ccccc2)cc1 14247024 AZZQXUQJBLDUFJ-HXUWFJFHSA-N 466.563 2.918 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)C1CCN(S(=O)(=O)c2ccccc2)CC1 14828743 PLCKZYLITWSDPN-UHFFFAOYSA-N 477.608 2.511 0 40 JFAB Cc1cccc(C(=O)NCCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N(C)C)c1 14912415 OXXIVWOLVCKOSV-UHFFFAOYSA-N 472.611 2.994 0 40 JFAB CCOc1cc(CNCCO)cc(I)c1OCC(=O)Nc1ccccc1 16688347 YMNRPCGBNXEQLV-UHFFFAOYSA-N 470.307 2.789 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)N1C[C@H](C)O[C@H](C)C1)n2CC 17950125 FDGPMALOAYXGLH-IYBDPMFKSA-N 468.645 2.815 0 40 JFAB O=C1C[C@@H](N2CCC(O)(c3ccc(Br)cc3)CC2)C(=O)N1c1ccc2c(c1)OCO2 19877403 JJYZIWFHTNPKMP-QGZVFWFLSA-N 473.323 2.793 0 40 JFAB COc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCN2CCOCC2)cc1OC 20307982 NFPVHBQOTYJDCW-QFIPXVFZSA-N 450.491 2.688 0 40 JFAB CC(C)(C)OC(=O)C[C@@H]1CCN(C(=O)c2ccnc(Cl)c2)C[C@@H]1CCN1CCC[C@H]1C(N)=O 20462807 YESDNQJNAFCNFN-WDSOQIARSA-N 479.021 2.885 0 40 JFAB biogenic,in-vitro COc1cc(OC)c2c(C)c(CC(=O)NCC3(N4CCN(C)CC4)CCCCC3)c(=O)oc2c1 20623024 NJYASCROTXYKQP-UHFFFAOYSA-N 471.598 2.728 0 40 JFAB CCCn1c(CN(C)Cc2nc3ccccc3c(=O)[nH]2)nc2cc(S(=O)(=O)N(C)C)ccc21 20684730 LQWZRUJAPFDGQW-UHFFFAOYSA-N 468.583 2.565 0 40 JFAB CCS(=O)(=O)N(C)c1cc(OC)c(OC)cc1C(=O)N[C@H](C)c1ccc(OC)c(OC)c1 22253121 ILMPGGHLFDCYBN-CQSZACIVSA-N 466.556 2.998 0 40 JFAB O=c1c(Cl)c(NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cnn1-c1ccccc1 22810733 WMYVXFBNSQLDNI-UHFFFAOYSA-N 460.943 2.519 0 40 JFAB CCN(CC)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cc1ccc(-n2cnnn2)cc1 23152852 MPFIHCUOXOSLJG-UHFFFAOYSA-N 497.625 2.864 0 40 JFAB C[C@H]1C[C@H](C)CN(C(=O)CN2CCN(CC(=O)N(C)Cc3ccc(Br)cc3)CC2)C1 23256766 PUSHLRWDZPYKOG-OALUTQOASA-N 479.463 2.530 0 40 JFAB CC(C)N1CCC(=O)N(CN2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)C1=O 24528170 PZGGYFCVDNICLA-UHFFFAOYSA-N 496.939 2.685 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CCCN(C(=O)Nc4ccccc4)C3)CC2)s1 25913174 XYKAYWONGZKJNR-GOSISDBHSA-N 476.624 2.834 0 40 JFAB O=C1[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccc(Br)cc43)[C@H]2C(=O)N1c1ccc2c(c1)OCO2 26771729 SSLKITCDSVLEMR-LONFEIEESA-N 496.317 2.609 0 40 JFAB biogenic COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(C)n(CC(F)(F)F)c3C)CC2)cc1OC 27106703 QDOKVDXUIAZSLP-UHFFFAOYSA-N 489.516 2.831 0 40 JFAB COc1ccnc(N2CCC(C(=O)O[C@@H](C(=O)N[C@@H]3CCOc4ccccc43)C(C)C)CC2)n1 31180638 TWFIIPNVJIVOEL-DENIHFKCSA-N 468.554 2.909 0 40 JFAB COc1cc(/C=C2/SC(=O)N(CCNC(=O)c3c(C)noc3C)C2=O)cc(OC)c1OC 33527604 SRMNLTNVQSSBAN-MHWRWJLKSA-N 461.496 2.784 0 40 JFAB COc1ccc(Cl)cc1N1C(=O)[C@H]2[C@H]3CCCN3[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O 33787072 NPAYUIISMDEQGJ-LPSTTYAQSA-N 455.873 2.919 0 40 JFAB CS(=O)(=O)N(CC(=O)NCc1ccc(CN2CCCCC2)cc1)c1ccc2c(c1)OCCO2 44874353 RKZYGJGRKAIJJK-UHFFFAOYSA-N 473.595 2.526 0 40 JFAB O[C@H]1CC[C@@H](Cc2cc(CN3CCN(c4ccccc4)CC3)on2)O[C@@H]1CNCc1cccnc1 96296063 WSWOCXZJXOJUMD-DOEKTCAHSA-N 477.609 2.633 0 40 JFAB biogenic,in-vitro Cc1ccc(Nc2nc(N)nc(CN3CCN(Cc4nc5sc(C)c(C)c5c(=O)[nH]4)CC3)n2)cc1 96315992 WSBXETAUOSKCJV-UHFFFAOYSA-N 491.625 2.738 0 40 JFAB CCSc1nnc(SCC(=O)NCCN2C(=O)S/C(=C/c3cccnc3)C2=O)s1 97654711 KLNMIRAHEJBUGK-XYOKQWHBSA-N 467.623 2.990 0 40 JFAB COC(=O)[C@H]1NC(c2ccccc2)(c2ccccc2)[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]12 100584861 QLGNKQPVFSIVOY-ZRBLBEILSA-N 456.498 2.889 0 40 JFAB CC1(C)[C@]2(C)CC[C@]1(C(=O)NCCCCCNC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)OC2=O 100749372 SEFPLPMHIMRHQU-ZFFYZDHPSA-N 462.587 2.633 0 40 JFAB CCc1ccc(NC(=O)CSc2nnc([C@@H](CO)NC(=O)c3ccc(OC)cc3)n2C)cc1 107836014 ZZJIYSVHWWTPAH-LJQANCHMSA-N 469.567 2.580 0 40 JFAB O=C(O)CCCN1C(=O)[C@H]2[C@@H]3C[C@H]([C@H]2C1=O)[C@H]1Sc2[nH]c(=O)sc2[C@H](c2ccc(F)cc2)[C@H]31 169678313 PTVVBLNROMZEGB-ZBWKXPKWSA-N 488.562 2.914 0 40 JFAB COc1ccccc1N(CCCC(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1)S(C)(=O)=O 223096794 KGZXTWVAUVMWDR-SFHVURJKSA-N 489.594 2.789 0 40 JFAB CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 223486383 QWENGVOYLJEOPI-SFHVURJKSA-N 493.601 2.934 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 223562802 LDJKWLUJHNHDKD-HXUWFJFHSA-N 459.612 2.931 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C 223761645 YEICOBWYRJWHGE-MRXNPFEDSA-N 499.008 2.645 0 40 JFAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C 224997343 ODQRTYUSEOMNRD-RBUKOAKNSA-N 492.617 2.771 0 40 JFAB Cc1ccc(CN(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)[C@@H](C)C(=O)NC(C)C)cc1 225528704 NDFTYPHAVMRXIK-IBGZPJMESA-N 492.617 2.689 0 40 JFAB C[C@@H]1CCCN([C@H](c2cc3cc4c(cc3nc2O)OCO4)c2nnnn2C[C@H]2CCCO2)C1 253499981 BRPYVDXPMKQHJZ-IUSZMWJPSA-N 452.515 2.656 0 40 JFAB CC1(C)CCC2(CCN(CC(=O)Nc3ccc4c(c3)OCCCO4)CC2)CN1S(C)(=O)=O 257223378 DXBIHBHIXOITPW-UHFFFAOYSA-N 465.616 2.703 0 40 JFAB O=C(C[C@H]1CN(C(=O)COc2ccccc2F)CC[C@@H]1Oc1ccccc1)N1CCOCC1 257239126 HOBDINQVRIUTJC-UGKGYDQZSA-N 456.514 2.750 0 40 JFAB Cc1noc(C)c1S(=O)(=O)NCC[C@H]1OCC[C@@]23C[C@@H](C[C@H]12)C(C)(C)[C@@H]3NC(=O)C(C)C 257262540 LLVROLDPLCSGCK-CIADUZLISA-N 467.632 2.942 0 40 JFAB O=C(Cn1cc(C(=O)C(=O)N2CCOCC2)c2ccccc21)NCc1c(F)cccc1Cl 408566333 FVUSVRGTPGRNTE-UHFFFAOYSA-N 457.889 2.792 0 40 JFAB CCOc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(OC)cc3)n2C)cc1 409345201 KJQWLEWIICYOHW-UHFFFAOYSA-N 455.540 2.883 0 40 JFAB COCC(=O)N1CCC[C@](COc2cc(C)c(Cl)c(C)c2)(CC(=O)N2CCC(O)CC2)C1 585288083 VNKGYTNJWXMMAN-DEOSSOPVSA-N 467.006 2.964 0 40 JFAB CCOCCn1c(=O)n(CC(=O)NCc2ccc(Cl)cc2Cl)c(=O)c2ccccc21 1889299862 FKNKBZUYFBDRNF-UHFFFAOYSA-N 450.322 2.823 0 40 JFAB COc1ccc(CCNC(=O)COC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2O)cc1 3220260 NLJOFXPJBZNCKQ-UHFFFAOYSA-N 490.559 2.779 0 40 JFAB O=C(COc1ccc(Br)cc1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 3557409 AQBDZGQERCGUGL-XNTDXEJSSA-N 465.369 2.973 0 40 JFAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)CN3C(=O)c4ccccc4S3(=O)=O)cc2)c1 8815806 WDVCXIZOTKQSQV-UHFFFAOYSA-N 499.570 2.887 0 40 JFAB CCn1c(SCC(=O)Nc2ccc3c(c2)OCCCO3)nc2cc(S(N)(=O)=O)ccc21 9126821 UFOFVSHBMTUPSL-UHFFFAOYSA-N 462.553 2.596 0 40 JFAB CCOc1ccc(CCNC(=O)CSc2nnc(COc3ccccc3F)n2N)cc1OCC 9254588 YYRTYVRAHMMKMI-UHFFFAOYSA-N 489.573 2.958 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)Nc2ccc(NC(C)=O)cc2)cc1 9373095 BMVNPFSHTFZQDW-OVCLIPMQSA-N 473.551 2.871 0 40 JFAB CS(=O)(=O)N(CCCC(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1)c1ccccc1 9426078 RPOLBONVRIFORT-LJQANCHMSA-N 459.568 2.780 0 40 JFAB O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)c1cccc(S(=O)(=O)N2CCCCC2)c1 9495205 QDIFUKQUMFKUJK-OAQYLSRUSA-N 455.536 2.768 0 40 JFAB CCn1c(SCc2nc3ccsc3c(=O)[nH]2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9507407 SPLWJKPTMZLEKZ-UHFFFAOYSA-N 491.620 2.667 0 40 JFAB CCOc1ccccc1Oc1coc2cc(OCC(=O)N[C@@H]3CCS(=O)(=O)C3)ccc2c1=O 9547575 WTCAHTXRNOBUQM-OAHLLOKOSA-N 473.503 2.666 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1cccc(C(F)(F)F)c1 9663306 ZJGUMGKVOVPKAR-UHFFFAOYSA-N 486.468 2.830 0 40 JFAB COc1cc2c(cc1OC)CN(S(=O)(=O)CCNC(=O)C13CC4CC(CC(C4)C1)C3)CC2 10705347 GZPKKFCBNHODKP-UHFFFAOYSA-N 462.612 2.724 0 40 JFAB CN(C)CCCN(C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nc2ccccc2s1 12342206 CDZWUJUZHBBACG-UHFFFAOYSA-N 488.635 2.916 0 40 JFAB COc1ccc(CC(=O)Nc2cccc(C(F)(F)F)c2)cc1S(=O)(=O)N1CCOCC1 12552865 ZGDJETAJANUNTM-UHFFFAOYSA-N 458.458 2.916 0 40 JFAB O=C(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)NCC1(N2CCOCC2)CCCCC1 12606754 USDAXHVTEHCIRQ-UHFFFAOYSA-N 468.564 2.979 0 40 JFAB COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccc(CN2C(=O)CSC2=O)c1 12794295 MHSORDDFLARMJV-LJQANCHMSA-N 451.504 2.877 0 40 JFAB COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CCc1c(C)nc(SC(F)F)nc1O 12868272 IJTRQCWMBZPLCA-UHFFFAOYSA-N 479.509 2.650 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O 13042055 QKLSEZXEBAPJFN-OALUTQOASA-N 489.594 2.540 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccc4c(c3)OCCCO4)CC2)cc1 13096425 CAACYOBVJCPGBL-VZUCSPMQSA-N 472.563 2.793 0 40 JFAB CC(=O)Nc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)NCc4ccco4)cc3C2=O)cc1 13139133 QCJYESWWIKOQIB-UHFFFAOYSA-N 461.430 2.512 0 40 JFAB COCCNC(=O)[C@H](c1ccc(Cl)cc1)N(C[C@H]1CCCO1)C(=O)Cn1nnc2ccccc21 13509386 VHHIHSKGUADZLU-XXBNENTESA-N 485.972 2.596 0 40 JFAB COc1ccc([C@H](CNC(=O)[C@H]2CC(=O)N(Cc3ccc(C)cc3)C2)N2CCOCC2)cc1 14014703 FYFMNSBQILFVBV-UPVQGACJSA-N 451.567 2.542 0 40 JFAB COc1ccc(CC(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2ccc(F)c(C)c2)cc1OC 17011141 IQEASILXEGBYOH-UHFFFAOYSA-N 492.569 2.734 0 40 JFAB O=C(CCNC(=O)c1ccc(Br)cc1)NCC1(N2CCOCC2)CCCCC1 17793744 XMFHLWNITUZTMZ-UHFFFAOYSA-N 452.393 2.720 0 40 JFAB CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)N3CCN(CC)CC3)cc2c1 19527947 KNJIUEZVXNQLPG-DEOSSOPVSA-N 473.581 2.689 0 40 JFAB COc1ccc(CCNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(OC)c2)cc1 20005195 GYIAOZQYUTWJHF-HSZRJFAPSA-N 498.601 2.961 0 40 JFAB CCS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc1 20485784 LDIOEFLHTLDZNA-UHFFFAOYSA-N 475.552 2.600 0 40 JFAB CCOC(=O)[C@@H]1C(=O)N(CCOC)c2nc3ccccc3n2[C@H]1c1cc(OC)ccc1OC 20802492 ZIKZPVDNJTUTMS-SFTDATJTSA-N 453.495 2.815 0 40 JFAB NC(=O)c1ccc(NC(=O)Cn2nc(-c3ccco3)c3sc(N4CCCCC4)nc3c2=O)cc1 23109109 FOIUICQOAIMGJZ-UHFFFAOYSA-N 478.534 2.841 0 40 JFAB O=C(N[C@H](CN1CCOCC1)c1ccccc1)c1ccc(S(=O)(=O)NCc2ccco2)cc1 23935936 FCGSNHSLUKYIJA-HSZRJFAPSA-N 469.563 2.561 0 40 JFAB CN(C)S(=O)(=O)c1ccc(OCC(=O)Nc2ccc(I)cc2)cc1 28207242 MEBJHBFXGOEQLO-UHFFFAOYSA-N 460.293 2.559 0 40 JFAB COCCn1c(N)c(N(Cc2ccccc2)C(=O)c2cc(Cl)nc3ccccc23)c(=O)[nH]c1=O 32666224 ZWZOKHUULMPORF-UHFFFAOYSA-N 479.924 2.814 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)C3=Cc4ccccc4CC3)CC2)cc1 32678993 KMIIVKUIIQFBBD-UHFFFAOYSA-N 462.593 2.709 0 40 JFAB COc1ccc(-c2noc(-c3ccc(=O)n(CC(=O)NCc4cccc(OC)c4OC)c3)n2)cc1 33293173 HUCNPYVLQKDNJC-UHFFFAOYSA-N 476.489 2.908 0 40 JFAB O=C(CN1CCN(C(=O)CN2CCc3sccc3[C@H]2c2cccs2)CC1)N1CCCC1 35307305 ZTIFTUSXYBPZOB-QHCPKHFHSA-N 458.653 2.524 0 40 JFAB O=C(O)Cn1cc([C@@H](C(=O)O)N2CCN(Cc3ccncc3)CC2)c2ccc(Br)cc21 36366796 BYSKGKUCABBOLZ-NRFANRHFSA-N 487.354 2.827 0 40 JFAB Cc1ccc(CNC(=O)Cn2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)c3sccc32)cc1 57428262 KSKPCMILORIGHC-UHFFFAOYSA-N 463.515 2.627 0 40 JFAB O=C(Nc1cccc(C(=O)N2CCC(CO)CC2)c1)c1cccc(S(=O)(=O)N2CCCCC2)c1 62620808 RHRVTYDTLDRWPI-UHFFFAOYSA-N 485.606 2.958 0 40 JFAB COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H]4ON=C(c5ccc(OC)cc5OC)[C@@H]34)[C@H]2C1=O 100219171 RUYHNWNBMOPCMK-JTIPKHCJSA-N 476.485 2.665 0 40 JFAB CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N2CCC[C@H]2C(=O)O)CC1 100773321 TVQFQMQIUNXHDP-MHORFTMASA-N 453.580 2.534 0 40 JFAB Cc1sc(NS(=O)(=O)c2ccccc2)nc1C(=O)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2 100791064 MVNHCHRIRRKGCU-HOTGVXAUSA-N 470.576 2.674 0 40 JFAB COCCn1/c(=N/C(=O)c2cc(OC)c(OC)c(OC)c2)sc2cc(C(=O)OC)ccc21 100872417 IOSHMKQXPOOPLI-FCQUAONHSA-N 460.508 2.903 0 40 JFAB COc1ccc(N2C(=O)C[C@@H](N3CCN(CC(=O)Nc4ccccc4Cl)CC3)C2=O)cc1Cl 102916854 JJTYNTPWMQCEKD-LJQANCHMSA-N 491.375 2.890 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 222415537 QZSCPYHZQQQVCX-QGZVFWFLSA-N 466.003 2.886 0 40 JFAB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 223680425 XJTWJHCXWPULFR-OAQYLSRUSA-N 485.606 2.863 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 224367433 BDJHFFDJCYZIKZ-OAQYLSRUSA-N 479.574 2.544 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 224575376 OGPPQLWDJAJARA-OAQYLSRUSA-N 479.574 2.544 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 225024157 BSUBQZVQKBXVMJ-IBGZPJMESA-N 489.638 2.967 0 40 JFAB CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 225388965 HYAVIVFNWBVXBW-AWEZNQCLSA-N 472.394 2.923 0 40 JFAB CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 225434017 XFDYMBGXYQNVCN-HSZRJFAPSA-N 489.638 2.837 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 225437172 KHJHBAWYYUJBPV-KRWDZBQOSA-N 471.554 2.763 0 40 JFAB CN(C[C@@]1(O)CCN(c2ccnc3cccnc23)C1)C(=O)c1ccc(OCCN2CCCC2)cc1 257264809 LWBYZPCWVUNBSG-MHZLTWQESA-N 475.593 2.818 0 40 JFAB COc1ccc(Cl)cc1N([C@H](C)C(=O)NCc1cccc(CN2CCOCC2)c1)S(C)(=O)=O 260894952 GTUNXQAHILUXQS-QGZVFWFLSA-N 496.029 2.652 0 40 JFAB COCCCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cc(C)cc(C)c3)cc2)C1 408616422 YYNWTPIWZVUENZ-IBGZPJMESA-N 453.539 2.827 0 40 JFAB Cc1cc(Br)ccc1NC(=O)COC(=O)[C@@H](C)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408655634 HXCMVCWBJYFMQD-VQOQZMAISA-N 463.328 2.659 0 40 JFAB O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2Cl)C1)Nc1ccc(Cl)cc1 408658771 RGILHYHJVNFPDT-GFCCVEGCSA-N 450.278 2.669 0 40 JFAB COCC(=O)N1CCCN(C(C)C)CCN(C(=O)CC2CCN(C)CC2)Cc2ccccc21 643554299 FVRIKKVKCNGQHV-UHFFFAOYSA-N 458.647 2.841 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCC2(CC1)[C@H](C(=O)N(C)C)c1ccccc1C(=O)N2C(C)C 1549166869 KAUOLBLBDIFUCM-FQEVSTJZSA-N 488.610 2.551 0 40 JFAB CC[C@H](C)[C@H](NC(=O)CNC(=O)COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)O 2121102 BEGSKRDNRQUKSN-OWJWWREXSA-N 466.490 2.571 0 40 JFAB biogenic Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)c4ccccc4Cl)[C@@H]3SC2)s1 2786378 OWRFIZVPVTZOHS-WBMJQRKESA-N 482.996 2.644 0 40 JFAB C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCC(=O)NC(=O)NCc2ccco2)c1 3431579 AMYCZZZYHPDKAY-MRXNPFEDSA-N 497.529 2.602 0 40 JFAB CCN(CC)CCCNC(=S)N(CCN1CCOCC1)Cc1cc2cccc(C)c2[nH]c1=O 6193102 DVTMOGZTQDLIQX-UHFFFAOYSA-N 473.687 2.577 0 40 JFAB COc1ccc(Cn2nnnc2[C@H](c2cc3cc4c(cc3[nH]c2=O)OCCO4)N2CCCC2)cc1 6239853 IYRNANQNSPHEBN-QHCPKHFHSA-N 474.521 2.528 0 40 JFAB O=C(Nc1ccccc1C(=O)NCC(F)(F)F)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12 8710439 HFNADJZQMWMULM-UHFFFAOYSA-N 484.481 2.843 0 40 JFAB Cc1ccc(C)c(C(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)c1 8735979 DJMGBLSLCONMEH-UHFFFAOYSA-N 486.590 2.961 0 40 JFAB CCOC(=O)C1=C(CSc2nnc(-c3ccc(F)cc3)n2C[C@@H]2CCCO2)NC(=O)N[C@H]1C 8748829 FEHYFGCUGZVMBW-BBRMVZONSA-N 475.546 2.874 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCC(=O)NCc3cccc(Cl)c3)C2)cc1 9184350 BROQCGBGZHHESF-SFHVURJKSA-N 494.013 2.572 0 40 JFAB O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)N1CCN(c2ncccn2)CC1 9206043 WMBRPYKBONOTHN-UHFFFAOYSA-N 458.551 2.560 0 40 JFAB CCn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCC(=O)Nc1ccccc1F 9260657 XRHUDSQMIFXWOB-UHFFFAOYSA-N 457.487 2.827 0 40 JFAB CCOc1ccc2nc(SCC(=O)N(CC(C)C)c3c(N)n(CC(C)C)c(=O)[nH]c3=O)[nH]c2c1 9466854 WGNYRVQTOVNXDR-UHFFFAOYSA-N 488.614 2.831 0 40 JFAB CCCn1c(N)c(N2CCCCC2)c(=O)n(CC(=O)Nc2ccccc2C(F)(F)F)c1=O 9508645 DEWDIGSZRUDUAH-UHFFFAOYSA-N 453.465 2.650 0 40 JFAB COc1ccc(C(=O)N(C)C[C@H]2COc3ccccc3O2)cc1S(=O)(=O)NC1CCCC1 9516196 XQCUFZDMJYLXJL-SFHVURJKSA-N 460.552 2.828 0 40 JFAB CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nnc(-c4ccccc4)o3)CC2)cc1 9633639 UMWRTWVZSRTFJP-UHFFFAOYSA-N 484.534 2.953 0 40 JFAB NC(=O)c1ccc(-c2nnn(CC(=O)N(Cc3cccs3)c3ccc4c(c3)OCCO4)n2)cc1 9726686 WLWXSQWBJZWTQX-UHFFFAOYSA-N 476.518 2.505 0 40 JFAB O=C(NC1CCN(C(=O)CCNS(=O)(=O)c2ccc3c(c2)CCCC3)CC1)c1ccccc1 10783309 DYSNMMZBOHIZPG-UHFFFAOYSA-N 469.607 2.655 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1 12412434 ILIBXICKJCWOTF-UBXANZILSA-N 450.516 2.513 0 40 JFAB CCOC(=O)c1cc(Cl)c(OCC(=O)N(C2CC2)[C@H]2CCS(=O)(=O)C2)c(Cl)c1 12982993 FAFDVIOHPUUNIG-ZDUSSCGKSA-N 450.340 2.727 0 40 JFAB COc1ccc(C[C@@H](NC(C)=O)C(=O)NC2CCN(C(=O)Nc3ccc(F)cc3)CC2)c(OC)c1 13085355 AYDPSVVZHHSWSD-JOCHJYFZSA-N 486.544 2.703 0 40 JFAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)[C@H]1CC(=O)N(Cc2ccccc2Cl)C1 14068615 XATSGUVMWQEMBC-OALUTQOASA-N 493.029 2.520 0 40 JFAB C[C@H](OC(=O)CSCCc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 14245184 BNALZJNSWOWXAD-SFHVURJKSA-N 492.619 2.554 0 40 JFAB C[C@H](OC(=O)c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1)C(=O)Nc1cc(F)ccc1F 18445201 YSCDJBDRIHGXJI-XJKSGUPXSA-N 468.478 2.606 0 40 JFAB COc1ccc(OC)c([C@H](c2nnnn2C[C@@H]2CCCO2)N2CCN(C3CCCC3)CC2)c1 19367032 LXSCLYNNJHAHHH-NZQKXSOJSA-N 456.591 2.519 0 40 JFAB Cn1ccnc1SCC(=O)Nc1ccc(C(=O)N[C@@H](CN2CCOCC2)c2ccccc2)cc1 23908650 PMGHIIYYHCCWOU-QFIPXVFZSA-N 479.606 2.954 0 40 JFAB O=C(N[C@H](CN1CCOCC1)c1ccccc1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 23989914 BEGMMHZEZJTRQL-OAQYLSRUSA-N 478.014 2.928 0 40 JFAB O=c1[nH]c(CN2CCN(S(=O)(=O)c3ccc(Br)cc3Cl)CC2)nc2ccccc12 24113304 MEPGVXOZFBJGMF-UHFFFAOYSA-N 497.802 2.846 0 40 JFAB CCOC(=O)C1CCN(C(=O)[C@@H](CCSC)NC(=O)N2CC(O)=Nc3ccccc32)CC1 25107709 YGFNDWYXBDKKQW-QGZVFWFLSA-N 462.572 2.728 0 40 JFAB Cc1c(NC(=O)CCSc2nnnn2CCc2cccs2)c(=O)n(-c2ccccc2)n1C 25149055 USBDVGRHEYDEJF-UHFFFAOYSA-N 469.596 2.896 0 40 JFAB O=C(NC1CCN(C(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)CC1)c1ccc(F)cc1 25211432 DBUBLCYFYIGVJZ-UHFFFAOYSA-N 473.570 2.647 0 40 JFAB Cc1ccc(S(=O)(=O)Cn2nnnc2[C@@H](c2ccc(C(F)(F)F)cc2)N2CCOCC2)cc1 26438674 XQHMQVCRRVYMFW-LJQANCHMSA-N 481.500 2.853 0 40 JFAB CCCN(C(=O)c1nn(-c2ccccc2C(F)(F)F)c(C)cc1=O)[C@@H]1CCS(=O)(=O)C1 26770245 QIDZHLVJBRNMQW-CQSZACIVSA-N 457.474 2.599 0 40 JFAB CSCC[C@@H](NC(=O)C1=NN(c2ccc(F)cc2)[C@H](C(N)=O)C1)c1nc2ccccc2[nH]1 29975942 BMKQAQKRYFQRDE-MJGOQNOKSA-N 454.531 2.733 0 40 JFAB COc1ccc(S(=O)(=O)N[C@H]2CC3(CCN(C)CC3)Oc3ccccc32)cc1NC(C)=O 31583507 HEPSRVCZIXVIEH-FQEVSTJZSA-N 459.568 2.920 0 40 JFAB COc1ccc(/C=C2/SC(=O)N(CCNC(=O)CCCN3C(=O)c4ccccc4C3=O)C2=O)cc1 35318116 PMIXAIAVMDDYLF-HMMYKYKNSA-N 493.541 2.924 0 40 JFAB COCCNc1ncccc1-c1noc([C@@H]2CCCN2Cc2ccc(S(C)(=O)=O)cc2)n1 35424951 YTBVXDTVVMGKQD-IBGZPJMESA-N 457.556 2.931 0 40 JFAB biogenic,in-vitro C[C@H](Sc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1)C(=O)N[C@@H]1CCCc2ccccc21 37183515 OGIANUOYFQGXRZ-LAUBAEHRSA-N 474.652 2.692 0 40 JFAB CCN(CC(=O)N1CCN(C/C=C/c2ccccc2)CC1)S(=O)(=O)c1ccc(OC)cc1 39986042 RQEYKYWMNAXDHO-JXMROGBWSA-N 457.596 2.563 0 40 JFAB Cc1cc(NC(=O)Cn2nc3c(-c4nc(-c5ccc(Cl)cc5)no4)cccn3c2=O)[nH]n1 67219050 HHTPNFJPMNKVKP-UHFFFAOYSA-N 450.846 2.537 0 40 JFAB CN(Cc1cnn(-c2ccccc2)c1)C(=O)CN1C(=O)N[C@@](C)(c2ccc(F)c(F)c2)C1=O 89914302 ZOCGPDKHQDFGOS-QHCPKHFHSA-N 453.449 2.576 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 222626143 FORKGCZTYIUNJD-GOSISDBHSA-N 463.575 2.844 0 40 JFAB COC(=O)CSc1nnc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)s1 223075765 LKADHNBKVIYFOX-UHFFFAOYSA-N 496.567 2.776 0 40 JFAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223126139 GHDRYGPDJUSJKX-LFGUQSLTSA-N 457.546 2.799 0 40 JFAB CN(C)S(=O)(=O)c1ccc(OCCNC(=O)[C@@H]2CCCN(Cc3ccccc3Cl)C2)cc1 224261128 NPCLTFVSUOUOFY-LJQANCHMSA-N 480.030 2.998 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O 225224286 ADEMZWYTSYZBRO-INIZCTEOSA-N 496.427 2.687 0 40 JFAB COc1ccc(S(=O)(=O)N(C)CC(=O)NCCSCc2ccccc2C)cc1OC 225760605 CYTJJDZESWSNRJ-UHFFFAOYSA-N 452.598 2.682 0 40 JFAB O=C(c1cnn2c1OCCC2)N1CCC(N2CCN(c3ncccc3C(F)(F)F)CC2)CC1 244998770 KSSJAPBFTNVYAD-UHFFFAOYSA-N 464.492 2.506 0 40 JFAB CC(C)(C)N1C(=O)[C@@H]2[C@H]([C@H](O)c3ccc(Cl)cc3)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 248206661 BFNZVVRVIRCIOX-RSNROMBLSA-N 453.926 2.593 0 40 JFAB O=C(N1CC[C@](O)(CN2CCN(c3ccccc3)CC2)C1)C1(Cc2ccccc2)CCOCC1 257219205 DGABPJXCNMGLKP-NDEPHWFRSA-N 463.622 2.812 0 40 JFAB O=C(CN1CCOC[C@]2(C1)CN(c1ccc(Cl)cc1)C(=O)O2)NCCc1nc2ccccc2[nH]1 257270701 MVHVIBCIKVONLQ-DEOSSOPVSA-N 483.956 2.603 0 40 JFAB CN(C)c1ncc(-c2ccc(F)cc2)c([C@@H]2CCCCN2C(=O)CCN2C(=O)CCNC2=O)n1 257293834 QRJAZIIZAMMVKF-IBGZPJMESA-N 468.533 2.734 0 40 JFAB CCOc1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1 408661320 MJWBNQVMPQVUEU-CQQGMMLSSA-N 488.540 2.985 0 40 JFAB COC(=O)c1ccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccccc3)n2C)cc1 409139510 OANWKNSEQJHOFZ-AWEZNQCLSA-N 453.524 2.824 0 40 JFAB O=C(c1cccc(CN2C(=O)c3ccccc3C2=O)c1)N1CCN(C(=O)c2ccc3nc[nH]c3c2)CC1 518510025 MNJOZBYJIIONCI-UHFFFAOYSA-N 493.523 2.957 0 40 JFAB COc1cc([C@@H](CC(=O)N[C@@H]2CCc3ccccc3NC2=O)c2oc(C)cc(=O)c2O)ccc1O 524729453 UOOBUAUPRFBGDL-IEBWSBKVSA-N 478.501 2.960 0 40 JFAB biogenic Cc1ccc(F)c(NC(=O)CN2CCO[C@]3(CC=CCc4ccccc4OCCNC3=O)C2)c1 2037884997 OFLBWIAWFXNYOR-AREMUKBSSA-N 467.541 2.841 0 40 JFAB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3cccc(O)c3)c(=O)n2[C@@H]1c1ccccc1OC 1129691 YDZKDJKJMQKKKK-FQWPPLDYSA-N 477.586 2.818 0 40 JFAB O=S(=O)(NC1CCCCC1)c1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1 1325540 VDBKAEQLIVGPNQ-UHFFFAOYSA-N 463.625 2.809 0 40 JFAB O=C(COC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)c1ccc2c(c1)OCCO2 3246726 BFRKLEPFCBHSLA-UHFFFAOYSA-N 467.499 2.976 0 40 JFAB O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)Nc1ccc(Cl)cc1F 3318841 ZJPWCFQRMPIAGG-UHFFFAOYSA-N 491.324 2.949 0 40 JFAB CC[C@@H](C(=O)NC1CCCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(OC)cc1OC 6631815 VCWSWLRDENABMH-HNNXBMFYSA-N 489.598 2.716 0 40 JFAB COC(=O)c1ccc(/C=C2\SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1 8757035 OZJSIUNNRNCCHU-HKWRFOASSA-N 465.531 2.858 0 40 JFAB O=C(Nc1ccc2c(c1)OCCCO2)c1cccc(S(=O)(=O)Nc2ccc(-n3cnnn3)cc2)c1 9126944 FTNAVZNHQZHFGM-UHFFFAOYSA-N 492.517 2.877 0 40 JFAB O=C(Nc1ccc(-n2cnnn2)cc1)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)c1 9157144 KONIMVBDQFPGKU-UHFFFAOYSA-N 492.517 2.877 0 40 JFAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)NC(=O)NCc1ccco1 9493727 ZXZMRJZQZUMECD-QGZVFWFLSA-N 459.503 2.974 0 40 JFAB CCCN(Cc1nnc(-c2ccco2)o1)C(=O)c1ccc(OCC(=O)N2CCOCC2)c(OC)c1 9594897 GNJLHYHDQYLZNA-UHFFFAOYSA-N 484.509 2.628 0 40 JFAB O=C(CCc1nc(-c2ccccc2)no1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 9669582 ZDZBXKQMSCJDSB-UHFFFAOYSA-N 458.515 2.732 0 40 JFAB CCOC(=O)Cn1c(=O)c2c(nc3n(-c4ccc(C)cc4)c(-c4ccccc4)cn23)n(C)c1=O 9713243 GXXZOXUSFYIYNY-UHFFFAOYSA-N 457.490 2.677 0 40 JFAB Cc1ccc(-n2c(SCC(=O)N(C)Cc3ccc4c(c3)OCCO4)nnc2N2CCOCC2)cc1 9753669 CQOYDTZYUZERHG-UHFFFAOYSA-N 495.605 2.934 0 40 JFAB Cc1ccc(CNC(=O)CSC(Nc2ccc(F)cc2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9973981 UAGBKVXWJLZBSF-UHFFFAOYSA-N 470.526 2.858 0 40 JFAB CCOC(=O)C1=C(COC(=O)c2cc(OC)c(OC)cc2OC)NC(=O)N[C@@H]1c1cccs1 10213122 SMGCTRZNRQULGL-LJQANCHMSA-N 476.507 2.802 0 40 JFAB O=C(NCCn1ncc2c(N3CCN(c4ncccn4)CC3)ncnc21)c1ccc2ccccc2c1 11666011 PNOWLBSGIGBJMP-UHFFFAOYSA-N 479.548 2.526 0 40 JFAB CC[C@H](C)[C@@H](NC(=O)CNC(=O)CCc1c(C)c2cc3c(C)coc3cc2oc1=O)C(=O)O 11865411 OBLHLIOOHYDCRI-AMXDTQDGSA-N 456.495 2.820 0 40 JFAB biogenic CCN1CCN(c2ccc(NC(=O)[C@@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)cc2C)CC1 12769967 JPSBVDLTFIXOHH-LJQANCHMSA-N 464.566 2.900 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc2nc(O)cc(C(=O)NCCc3ccc(OC)cc3)c2c1 12812630 ONZXOPDDKSVZFD-UHFFFAOYSA-N 457.552 2.952 0 40 JFAB Cc1ccc(C)c(OC[C@@H](O)CSc2nnnn2-c2c(C)n(C)n(-c3ccccc3)c2=O)c1 12922151 HZNDBEYGAHZVLV-LJQANCHMSA-N 466.567 2.609 0 40 JFAB CC(C)N(C(=O)CN1c2ccccc2N(CC(=O)N(C(C)C)C(C)C)S1(=O)=O)C(C)C 12947704 LGFICOZNMZGOFP-UHFFFAOYSA-N 452.621 2.849 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3cnn(-c4ccccc4)c3)CC2)cc1 12984509 BKDPTCNUOFYPBU-UHFFFAOYSA-N 454.552 2.598 0 40 JFAB NC(=O)c1ccccc1NC(=O)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 13678507 KVCOKBAPYOKCLD-OAQYLSRUSA-N 451.504 2.522 0 40 JFAB Cc1nc(NC(=O)[C@@H](C)Sc2nnc(CNC(=O)c3ccc4c(c3)OCO4)n2C)sc1C 13956715 HLBHTVPGJOKTQW-GFCCVEGCSA-N 474.568 2.666 0 40 JFAB COc1ccc(-c2cc(C(=O)N3CCN([C@@H]4CCS(=O)(=O)C4)CC3)c3ccccc3n2)cc1OC 14114678 BQIUXLABRACEIG-LJQANCHMSA-N 495.601 2.864 0 40 JFAB O=C(NCc1nnc2n1CCCCC2)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 14485150 DFDWRPMCQGDMBN-UHFFFAOYSA-N 485.532 2.740 0 40 JFAB CN(C)[C@H](CNC(=O)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1)c1ccccc1 16599993 HVUNVLODLMSZJZ-JOCHJYFZSA-N 481.574 2.927 0 40 JFAB COCCCNC(=S)N(CCCN1CCOCC1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 19824193 FJEPHVDFODNMMF-UHFFFAOYSA-N 460.644 2.580 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN([C@H](C)c3nc(N4CCOCC4)c4ccccc4n3)CC2)cc1 22053254 KDCDCVSCBGHQGC-LJQANCHMSA-N 497.621 2.543 0 40 JFAB O=C(CCNS(=O)(=O)c1ccc2ccccc2c1)NCC1(N2CCOCC2)CCCCC1 23538205 KIQRMLJJXSDQKD-UHFFFAOYSA-N 459.612 2.660 0 40 JFAB CCOC(=O)N1CCN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)CC1 28197453 QBPMFKCBCOGMDY-UHFFFAOYSA-N 479.986 2.832 0 40 JFAB CCN1CCN(c2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(OC)cc4)C3)cc2)CC1 32747834 KURGTVWMLVUYMO-FQEVSTJZSA-N 486.638 2.877 0 40 JFAB Cc1cc(NC(=O)[C@@H]2[C@@H]3C(=O)N(c4cccnc4)[C@H](C(=O)NC4CCCCC4)[C@@]34C=C[C@]2(C)O4)no1 33939914 PQVKFZZNNTYWGG-VGSDRZRQSA-N 491.548 2.511 0 40 JFAB CCN(CC(=O)N(C)c1ccccc1C(=O)NCc1ccco1)Cc1nc2ccccc2c(=O)[nH]1 35310663 HZUHFDGIXHFGLY-UHFFFAOYSA-N 473.533 2.931 0 40 JFAB O=C(O)Cn1cc([C@@H](C(=O)O)N2CCN(CCc3ccncc3)CC2)c2ccc(Cl)cc21 36360426 CVGQHLRYGVVRLI-QFIPXVFZSA-N 456.930 2.760 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](C)OC(=O)c1ccc(CN2CCCC2=O)cc1 39977878 GLRKZPDXIPIZJF-KRWDZBQOSA-N 487.578 2.552 0 40 JFAB CC1CCC2(CC1)NC(=O)N(NC(=O)CN1CCC[C@@H]1C(=O)Nc1cc(Cl)cc(Cl)c1)C2=O 40086165 AWKMBULPFJMPMG-XZUZTFNGSA-N 496.395 2.928 0 40 JFAB CCN(CC)CCn1cc(NC(=O)C2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)cn1 40151722 PNBMWLPVAXWNPD-UHFFFAOYSA-N 469.558 2.543 0 40 JFAB NS(=O)(=O)c1ccc(CNC(=O)CSc2nnc(CCc3nc4ccccc4s3)o2)cc1 56903525 RXGOZELNMUIMEW-UHFFFAOYSA-N 489.604 2.520 0 40 JFAB CCOc1ccc(C[C@@H](CNC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)C(=O)OC)cc1 62569302 LCGHFQNEGAPQIX-KRWDZBQOSA-N 482.986 2.507 0 40 JFAB O=C(Cn1ncn2nc(-c3ccc(Br)cc3)cc2c1=O)Nc1ccc2c(c1)OCCO2 67197280 ONUASCJMWJKVOG-UHFFFAOYSA-N 482.294 2.730 0 40 JFAB CC(=O)N[C@H](CC(=O)Nc1ccc2oc(=O)n(CC(=O)N3CCCCC3)c2c1)c1cccs1 69949054 QXTWWASSTLDDHK-QGZVFWFLSA-N 470.551 2.875 0 40 JFAB Cc1cc(C(=O)CN2C(=O)N[C@](C)(c3ccc(S(C)(=O)=O)cc3)C2=O)c(C)n1-c1nccs1 95953098 XIKBWARMGAFPEE-JOCHJYFZSA-N 486.575 2.604 0 40 JFAB COc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4cc(Cl)ccc4C)[C@H]3C2=O)cc1OC 101169915 AIEVSUWFRIXRAC-RBUKOAKNSA-N 457.874 2.598 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 222458956 QAVGVDPYQDGZNH-MRXNPFEDSA-N 451.976 2.578 0 40 JFAB COc1cccc(OC)c1CNC(=O)COc1ccc(S(=O)(=O)N2CCCCC2)cc1C 222781850 ULPUFODJMRCULB-UHFFFAOYSA-N 462.568 2.882 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 222960829 AWZNUPSZZHATFY-QGZVFWFLSA-N 463.575 2.708 0 40 JFAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 223248679 AFPUELZQYKXIRR-FQEVSTJZSA-N 485.606 2.862 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 223388001 XZOWACHKKIAGIR-HXUWFJFHSA-N 482.002 2.668 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C 224733815 DICKEOQFUZSMBQ-IBGZPJMESA-N 492.617 2.690 0 40 JFAB COc1ccc(C)cc1NC(=O)CN1CC[C@@]2(NC(C)=O)CN(C(C)=O)[C@H](c3ccccc3)[C@H]2C1 257309111 TZOPLLJDMHIWKK-GDKKVTFASA-N 478.593 2.742 0 40 JFAB COc1ccc(CN(C)[C@H]2CN(CC(=O)Nc3ccc(Oc4cccnc4)cc3)C[C@@H]2O)cc1 257319635 VTKGDEWJPWGRKL-DQEYMECFSA-N 462.550 2.998 0 40 JFAB CS(=O)(=O)N1C[C@H](C(=O)Nc2nnc(SCc3ccccc3)s2)Oc2ccccc21 260793177 HAIMGWDONUUDHC-MRXNPFEDSA-N 462.578 2.996 0 40 JFAB COc1ccc(Oc2ccc(N3C[C@H](C(=O)OCC(=O)Nc4cc(C)on4)CC3=O)cc2)cc1 408661918 WLETYGQEJNFCHU-MRXNPFEDSA-N 465.462 3.319 0 40 JFAB COC(=O)c1c(NC(=O)[C@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)sc2c1CCCC2 408704768 SNGAZLWJYDBVKW-ZDUSSCGKSA-N 494.591 2.978 0 40 JFAB COc1ccc([C@H]2[C@@H](NC(=O)c3ccc(F)cc3)C(=O)N/[N+]2=C\c2ccc(OC)c(OC)c2)cc1 409056047 QSUUVZAODSGVRN-UJYVDFKESA-O 478.500 2.868 0 40 JFAB COc1cc([C@@H](CC(=O)NCc2ccc3c(c2)OCO3)c2oc(C)cc(=O)c2O)ccc1O 524729875 MMGGQYZNKCNJMQ-MRXNPFEDSA-N 453.447 2.935 0 40 JFAB biogenic Nc1cc(C(=O)N2CCC3(CCCCOCCNC(=O)c4ccccc4OC3)CC2)ccn1 643571713 RCPXZWSKAHJDQZ-UHFFFAOYSA-N 452.555 2.896 0 40 JFAB CCN(Cc1cc(C)c(OCc2ccc(C)cc2)c(C)c1)C(=O)CN1C(=O)C(=O)N(C)C1=O 1538052578 HMOZUWJEMGGXCJ-UHFFFAOYSA-N 451.523 2.960 0 40 JFAB C[C@@H](Oc1ccc2c3c(c(=O)oc2c1)CCCC3)C(=O)NCC(=O)N1CC[C@]2(O)CCCC[C@@H]2C1 2108498 KQQXTKGPLZUWRC-KMVLGAPJSA-N 482.577 2.709 0 40 JFAB COC(=O)C1=C(N)Oc2cc(C)n(CCCn3ccnc3)c(=O)c2[C@@H]1c1ccccc1Cl 2443760 NTGCOKQQHNFANS-SFHVURJKSA-N 454.914 2.965 0 40 JFAB O=C(C[C@@H]1N=C2c3ccccc3NC(=S)N2C1=O)N1CCN(c2ccc(Cl)cc2)CC1 2966976 GIGGKKXWGWPLNW-SFHVURJKSA-N 453.955 2.747 0 40 JFAB CC(C)[C@H](NS(=O)(=O)c1cccc(Cl)c1)C(=O)OCC(=O)N1CCN(c2ccccc2)CC1 8684402 NBWMKXPHKQEXGM-QFIPXVFZSA-N 494.013 2.535 0 40 JFAB CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)N(C1CCCCC1)[C@H]1CCS(=O)(=O)C1 8824248 IESKLTSVSNZJHG-KRWDZBQOSA-N 470.613 2.829 0 40 JFAB CC[C@H](C)[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N1CCN(c2ccccc2C)CC1 9338954 AGOFJZPHNQWLLQ-JTSKRJEESA-N 454.596 2.797 0 40 JFAB CCOC(=O)N1CCN(C(=O)CSc2nnc(Cc3cccn3C)n2Cc2ccccc2)CC1 9412904 AOUUQWMCGOCNGP-UHFFFAOYSA-N 482.610 2.649 0 40 JFAB O=C(/C=C/c1ccc2c(c1)OCO2)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 9514575 NGSHDDAWQGIITQ-VQHVLOKHSA-N 464.909 2.977 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@H](C)c3ccc(-n4cncn4)cc3)C2)cc1 9577042 IZBAMQJSQNWHND-MJGOQNOKSA-N 469.567 2.554 0 40 JFAB C[C@H]1CN(c2nc3ccccc3nc2NS(=O)(=O)c2ccc3c(c2)OCCO3)C[C@H](C)O1 9702445 QHMAOBXZKRSEBC-GJZGRUSLSA-N 456.524 2.815 0 40 JFAB COc1ccc(CCNC(=O)CSc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)cc1OC 9709003 PXDPBXLEYXQSKI-UHFFFAOYSA-N 465.535 2.577 0 40 JFAB CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1OS(=O)(=O)c1cc(F)ccc1F 9761668 SVTKJWUTZUJHMO-UHFFFAOYSA-N 450.419 2.764 0 40 JFAB CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)c2ccc(S(N)(=O)=O)cc2)sc2c1CC[C@H](C)C2 10795062 BKVCZEXOYLVETE-STQMWFEESA-N 494.591 2.881 0 40 JFAB O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN=C1SCc1ccc(F)cc1 11757673 VCDMJKVBMHMPPY-UHFFFAOYSA-N 463.556 2.592 0 40 JFAB COc1ccc(-c2cc(C(=O)NC[C@H](c3ccccc3)N(C)C)nn2[C@@H]2CCS(=O)(=O)C2)cc1 11903881 DCQSLSLFLHEAHN-HYBUGGRVSA-N 482.606 2.951 0 40 JFAB COc1cccc(OCC(=O)Nc2cc(C)nn2-c2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)c1 12444281 QIPIPIIOZCSNQA-UHFFFAOYSA-N 471.477 2.629 0 40 JFAB Cc1cccc2sc(N(Cc3ccccc3)C(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)nc12 12602138 CQRQOPJZSMICQG-UHFFFAOYSA-N 474.546 2.585 0 40 JFAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)c1ccc(C(F)(F)F)cn1 12739288 UOPHVBDBWRXVID-UHFFFAOYSA-N 484.500 2.974 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)Nc2ccc(Br)cc2Cl)c1 12749964 UHCSCEFDBRYWQX-UHFFFAOYSA-N 476.780 2.933 0 40 JFAB O=C(c1ccc(F)cc1Br)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 12933928 RYLVCKSQILZYSJ-UHFFFAOYSA-N 451.321 2.616 0 40 JFAB COc1ccccc1NC(=O)N1CCC(NC(=O)[C@H](Cc2ccc(C)cc2)NC(C)=O)CC1 13085036 MCQRQRIDPMGCLZ-QFIPXVFZSA-N 452.555 2.864 0 40 JFAB COc1ccccc1NC(=O)N1CCC(NC(=O)[C@@H](Cc2ccccc2F)NC(C)=O)CC1 13085187 VNYHPWPDLWZKHV-OAQYLSRUSA-N 456.518 2.694 0 40 JFAB CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCn2c1nc1ccccc12)C(=O)O 13591818 QPCFTMMEYYOGDZ-LRQRDZAKSA-N 463.538 2.793 0 40 JFAB COc1ccc(OC)c(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)c1 13949657 XLSUOERYJVSGFF-UHFFFAOYSA-N 453.498 2.602 0 40 JFAB C[C@@H](OC(=O)CS[C@@H]1CCS(=O)(=O)C1)C(=O)Nc1ccc(OC(F)F)c(Cl)c1 14199810 YXBDVEBPSPNLQO-MWLCHTKSSA-N 457.904 2.732 0 40 JFAB COc1ccc(CCC(=O)N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)cc1 15386313 NSSFFGQZMPQGGK-UHFFFAOYSA-N 467.385 2.923 0 40 JFAB O=C(c1ccccc1Cl)N1CCN(S(=O)(=O)c2cc3c4c(c2)CCC(=O)N4CCC3)CC1 15779794 MZMBDEXFCCOZGB-UHFFFAOYSA-N 473.982 2.712 0 40 JFAB CN(C(=O)COC(=O)c1ccc(OCC(N)=O)cc1)[C@@]1(c2ccccc2Cl)CCCCC1=O 21738318 DKWSRTOZSOEMQE-XMMPIXPASA-N 472.925 2.858 0 40 JFAB O=C(CN1CCN(Cc2nc3scc(-c4ccc(Cl)cc4)c3c(=O)[nH]2)CC1)NC1CC1 22919517 LEBCLLWREHCEAX-UHFFFAOYSA-N 457.987 2.701 0 40 JFAB CCOC(=O)c1sc2nc([C@H](C)N3CCN(Cc4cn5ccccc5n4)CC3)[nH]c(=O)c2c1C 22924786 MYYDTWMLOPTCDF-INIZCTEOSA-N 480.594 2.996 0 40 JFAB CCCCN1C=N[C@@H]2[C@@H]1C(OCC(=O)Nc1sccc1C(N)=O)=NC(=O)N2Cc1ccccc1 28616825 YIXVHSGUTDSSFR-QUCCMNQESA-N 482.566 2.675 0 40 JFAB CCNC(=O)[C@@H]1CCCN(c2nc3ncn(CC(=O)Nc4ccc(C)c(Cl)c4)c(=O)c3s2)C1 33141241 ZZKZJFOJPBSRIZ-CQSZACIVSA-N 489.001 2.806 0 40 JFAB C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OC)c1OCC#N 34887790 UDHCZFQOXGIJAR-BOPFTXTBSA-N 451.435 2.799 0 40 JFAB COc1ccc(CNC(=O)C(=O)NC[C@@H](c2ccco2)N2CCN(c3ccccc3)CC2)cc1 56945217 YPIVOACWJFOINE-QHCPKHFHSA-N 462.550 2.584 0 40 JFAB O=C(Nc1ccc(Br)cn1)[C@@H]1CCCN(C(=O)c2cccc(N3CCNC3=O)c2)C1 71818932 IDSKEDUVIGCEIK-OAHLLOKOSA-N 472.343 2.865 0 40 JFAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OC(=O)c4ccco4)c(OC)c3)C2=O)o1 108976762 FMBCDKNIAQLYRF-GDNBJRDFSA-N 466.402 2.980 0 40 JFAB CCSc1nnc(NC(=O)CSC(=S)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)s1 113480886 WZUSSDCKHORBRL-VXGBXAGGSA-N 467.667 2.888 0 40 JFAB CNC(=O)c1cccc(-c2ccc3c(N4CCOC[C@H]4C)nc(N4CCOC[C@H]4C)nc3n2)c1 208949769 JUSFANSTBFGBAF-IAGOWNOFSA-N 462.554 2.502 0 40 JFAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 222581371 VOFAJELSYVNGJI-IBGZPJMESA-N 491.997 2.817 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 223655624 FNMRGCDCAYORGV-QGZVFWFLSA-N 496.029 2.976 0 40 JFAB CC[C@@H](NC(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 223896470 LROMEQZJMSLGCZ-OAQYLSRUSA-N 482.624 2.912 0 40 JFAB Cc1ccc(N([C@@H](C)C(=O)NCc2ccc(CN3CCOCC3)cc2)S(C)(=O)=O)cc1Cl 224578426 AGJCNZNZXSXAGM-SFHVURJKSA-N 480.030 2.952 0 40 JFAB CS(=O)(=O)N(CC(=O)NCc1cccc(CN2CCCCC2)c1)c1ccc2c(c1)OCCO2 224665219 XOFSNCRFDLSRPJ-UHFFFAOYSA-N 473.595 2.526 0 40 JFAB COc1ccc(-c2noc(CN(C)C(=O)CCCN(c3ccccc3OC)S(C)(=O)=O)n2)cc1 224997832 USUIFLQBLYSWJB-UHFFFAOYSA-N 488.566 2.959 0 40 JFAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 225045507 WQWUTDZVYRZJHF-OALUTQOASA-N 485.606 2.862 0 40 JFAB COC(=O)c1cc(NC(=O)CCc2cc(S(=O)(=O)N(C)C)ccc2OC)ccc1Cl 225667061 AKEPTJGOGCQMSN-UHFFFAOYSA-N 454.932 2.957 0 40 JFAB CCOC(=O)CCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3cccs3)c3sc(=O)[nH]c3S[C@H]12 238924114 RBCZJILDZWSGIA-XANJKINNSA-N 490.628 2.924 0 40 JFAB CNc1cc(N2CCC[C@@](O)(CNCc3ccc(OCCN4CCC(C)CC4)c(OC)c3)C2)ncn1 257323645 WLGCDVLVSCBFLD-HHHXNRCGSA-N 498.672 2.759 0 40 JFAB Cc1cccc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1 260877892 HGCWMKJPWWEDSX-OAQYLSRUSA-N 473.639 2.993 0 40 JFAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 260979908 NYBRHLCZPJHKDW-PMACEKPBSA-N 489.638 2.956 0 40 JFAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1 408617238 CHCJMCIAYYQPCN-JRMCHAMMSA-N 457.596 2.610 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(C)c3C)c(=O)n2[C@H]1c1ccc(F)cc1 408862229 XSJJQFKLDMZNJB-SRKIZSPNSA-N 453.539 2.893 0 40 JFAB Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3cc(Br)ccc3OCC(=O)O)C2=O)cc1 409018432 VIZYGFLKJJQZCZ-CXUHLZMHSA-N 488.294 2.752 0 40 JFAB CC(=O)N1CCN(CC2(O)CCN(c3ccc(C)cc3)CC2)C[C@](O)(COc2ccc(C)cc2)C1 585281862 CXRYFEAXBCJUNN-MUUNZHRXSA-N 481.637 2.609 0 40 JFAB COc1ccc(CN2CC[C@H](O)[C@@](O)(COc3cccc(F)c3)C2)cc1OCCn1ccnc1C 585282168 YLLDCRAKUHFAHW-UIOOFZCWSA-N 485.556 2.795 0 40 JFAB COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)NC3CC3)c(=O)cc1[C@@H](NC(C)=O)CC2 604404553 DJZGZINNUYUGAU-XOBRGWDASA-N 495.576 2.942 0 40 JFAB biogenic O=C(c1ccc(C(F)(F)F)cc1)N1C[C@@H]2OCCS(=O)(=O)N(Cc3cccc(F)c3)[C@@H]2C1 1534645957 ZIMKJHQSOYYQIE-MOPGFXCFSA-N 472.460 2.900 0 40 JFAB C[C@@H]1CN(CCOc2ccc(CCNC(=O)N3CCC4(CC3)C[C@H](O)CCO4)cc2)C[C@H]1C 1685931936 MHCRLQCSOPVCAC-MQSCRBSSSA-N 459.631 2.911 0 40 JFAB Cc1cc(CN2C(=O)CC3(CCN(S(=O)(=O)c4cccc(Cl)c4)CC3)n3nccc32)no1 1772596516 OPSXVLHMSPMKMD-UHFFFAOYSA-N 475.958 2.950 0 40 JFAB CCOc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)NCc3ccco3)cc2c1 879396 SCHVECCMOACVJO-UHFFFAOYSA-N 470.595 2.729 0 40 JFAB Cc1c(CCC(=O)N[C@H](Cc2c[nH]c3ccc(O)cc23)C(=O)O)c(=O)oc2cc(O)ccc12 2137729 MLOYWSBYOBQRMZ-HXUWFJFHSA-N 450.447 2.739 0 40 JFAB biogenic O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 3557173 HCXUMKJIDYPGKH-UHFFFAOYSA-N 471.362 2.840 0 40 JFAB CSc1nc(O)c(C(c2ccc(OC(C)C)cc2)c2c(O)nc(SC)[nH]c2=O)c(=O)[nH]1 8716672 LXDSQMKSZOETSR-UHFFFAOYSA-N 462.553 2.676 0 40 JFAB C[C@H](O)[C@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC(=O)c1c[nH]c2ccccc12 9083486 PXBASUICRQSWQG-WLRWDXFRSA-N 485.345 2.929 0 40 JFAB CCCn1c(=O)n(C)c(=O)c2c(SCC(=O)Nc3cccc(OC)c3)nc(C(C)C)nc21 9125901 QTXQWWGJIFHQSB-UHFFFAOYSA-N 457.556 2.763 0 40 JFAB CCOc1ccc([C@H]2CCCN2C(=O)CNS(=O)(=O)c2ccc(N3CCCC3=O)cc2)cc1 9415207 VRAXHEXTMKWGPL-JOCHJYFZSA-N 471.579 2.854 0 40 JFAB O=C(NCCc1nnc2ccc(SCC(=O)N3CCc4ccccc43)nn12)c1ccccc1 9578287 DTQQMKBLEGDVRK-UHFFFAOYSA-N 458.547 2.778 0 40 JFAB COc1ccc(Cn2nnnc2SCC(=O)Nc2cc(Cl)ccc2-n2cncn2)cc1 9783368 XQZCBPQYNCKLRF-UHFFFAOYSA-N 456.919 2.695 0 40 JFAB COc1ccc(-c2ccc(=O)n(CCNS(=O)(=O)c3ccc(OC(F)(F)F)cc3)n2)cc1 9844566 RFBZZNLZEJSPCR-UHFFFAOYSA-N 469.441 2.796 0 40 JFAB COC(=O)c1cccc(NC(=O)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C(=O)O)c1 9972996 QPROYFJZLLOWAU-NHCUHLMSSA-N 491.452 2.948 0 40 JFAB C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccc(S(C)(=O)=O)cc1 10966726 PYNIFPDEQOZGAL-HNNXBMFYSA-N 468.572 2.507 0 40 JFAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NCc3ccc(N4CCOCC4)nc3)CC2)c(C)c1 12173533 AAMDGHCUTPVQCC-UHFFFAOYSA-N 486.638 2.561 0 40 JFAB C[C@@H](Nc1cccc(S(=O)(=O)N2CCCC2)c1)C(=O)N1CCN(Cc2ccccc2)CC1 12537218 KGXWYDYHYQPYRF-HXUWFJFHSA-N 456.612 2.616 0 40 JFAB CNc1nc(SCC(=O)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)nc2ccccc12 12765216 APPZBKHHNOZKHX-UHFFFAOYSA-N 468.558 2.686 0 40 JFAB COc1cc(C2=N/C(=C/c3cc(OC)c(OCC(N)=O)c(OC)c3)C(=O)O2)ccc1OC(F)F 12779343 RSACGFMUFLGQLO-AWNIVKPZSA-N 478.404 2.522 0 40 JFAB Cc1nn(Cc2nc(N)nc(Nc3ccc(F)cc3)n2)c(C)c1S(=O)(=O)N(C)Cc1ccco1 12904997 MBFDQPAVMZJXKA-UHFFFAOYSA-N 486.533 2.612 0 40 JFAB CCC[C@@H](C(=O)NC[C@H]1CCCO1)N(C(=O)CNS(=O)(=O)c1ccc(F)cc1)c1ccccc1 13503135 LLCLHKYNIXGKCJ-IRLDBZIGSA-N 491.585 2.601 0 40 JFAB O=C(CN[C@H]1CCCc2ccccc21)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 13522606 MVBSHUFHCPQGHS-FQEVSTJZSA-N 463.987 2.967 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](CC(C)C)C(=O)NC3CCCC3)CC2)cc1 13628850 FAOURQWULKEISX-QFIPXVFZSA-N 479.643 2.686 0 40 JFAB O=C(NCc1ccccc1CN1CCOCC1)c1cccc(S(=O)(=O)NCc2ccco2)c1 14118272 UXCRMVUBJOUFDO-UHFFFAOYSA-N 469.563 2.520 0 40 JFAB C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCC[C@@H](c3nc4ccccc4s3)C2)C1=O 14129491 SBFCICLPBDGNOB-GYCJOSAFSA-N 463.563 2.974 0 40 JFAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 14244537 FYCLOUZYEAAKFO-OAQYLSRUSA-N 475.517 2.762 0 40 JFAB O=C(CCS(=O)(=O)c1ccc(Cl)cc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 15436914 QVXPOLSAMVDXTI-UHFFFAOYSA-N 456.973 2.927 0 40 JFAB COc1ccc([C@@H](NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c2nccn2C)cc1 16476376 LANLFVQYDFHQAR-XMSQKQJNSA-N 486.569 2.874 0 40 JFAB CCCS(=O)(=O)N1CCCc2cc(NS(=O)(=O)c3ccc(OC)cc3OC)ccc21 16837530 VEWPVNUCTHAZAA-UHFFFAOYSA-N 454.570 2.997 0 40 JFAB O=C(OCc1cc(=O)n2cc(Cl)ccc2n1)c1ccc(Cl)c(S(=O)(=O)NC2CC2)c1 19357627 RMJOPDQPOAGOHV-UHFFFAOYSA-N 468.318 2.799 0 40 JFAB CN1CCN([C@@H]2[C@H](O)[C@H](CO)O[C@@H]2CN(Cc2ccc(Cl)cc2)Cc2cccc(Cl)c2)CC1 20464695 SSJZUVYFPYSYQA-WSOYEBOPSA-N 494.463 2.732 0 40 JFAB biogenic,in-vitro COc1ccc(OCC(=O)Nc2nnc(S(=O)(=O)N3CCCc4ccccc43)s2)cc1 20486262 BCGNPSAWDNJQQZ-UHFFFAOYSA-N 460.537 2.706 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(CCNC(=O)C(=O)Nc2cc(Cl)ccc2C)cc1 22229003 HOWJUHVAESUABW-UHFFFAOYSA-N 451.976 2.976 0 40 JFAB CCOc1ccc(NC(=O)C(=O)NCCc2ccc(S(=O)(=O)NC3CCCCC3)cc2)cc1 22229190 NNTAEKGKJAIRFX-UHFFFAOYSA-N 473.595 2.994 0 40 JFAB Cn1nnnc1SCC(=O)Nc1ccc(C(=O)NC[C@@H](c2ccccc2)N2CCCC2)cc1 22464067 PRMGJMRCMDRFSL-FQEVSTJZSA-N 465.583 2.508 0 40 JFAB CC1CCN(S(=O)(=O)c2ccc(C(=O)NCc3cccc(S(=O)(=O)NC(C)C)c3)cc2)CC1 23111600 SKOGGQJJYNTILD-UHFFFAOYSA-N 493.651 2.724 0 40 JFAB Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 23864898 TUXNBTGXLKTVHY-UHFFFAOYSA-N 482.997 2.921 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)NCc2ccc(C(=O)N(C)Cc3cc(C)on3)cc2)cc1 25136370 RIFLIJHHQUFJOC-UHFFFAOYSA-N 456.524 2.692 0 40 JFAB CCOC(=O)C1=C(CSc2nnc(NC[C@H]3CCCO3)s2)NC(=O)N[C@@H]1c1ccco1 29741938 UXDKAURXZYLPCD-IAQYHMDHSA-N 465.557 2.685 0 40 JFAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NC[C@H](C)N2C[C@H](C)O[C@H](C)C2)cc1 32429982 JTYGQIOHBQAYGB-GBESFXJTSA-N 475.611 2.748 0 40 JFAB CC(C)(C)NC(=O)CN1CCN(C(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)CC1 35361607 SYBBFVKXLPGFDV-UHFFFAOYSA-N 474.606 2.570 0 40 JFAB CN1CCN(S(=O)(=O)c2ccc(CCN3C(=O)c4cccc5cccc(c45)C3=O)cc2)CC1 36370503 CRHUFBXINYKTJR-UHFFFAOYSA-N 463.559 2.615 0 40 JFAB Cc1cccc(NC(=O)CN2CCN(C(=O)CN3C(=O)N[C@]4(C[C@H](C)CC(C)(C)C4)C3=O)CC2)c1C 36384540 WRNHTXUYSGZERJ-CLYVBNDRSA-N 497.640 2.523 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCc3cc(C(F)(F)F)ccc32)cc1[C@]1(C)NC(=O)NC1=O 48311509 UKZSZTWLZODCPB-FQEVSTJZSA-N 483.468 2.910 0 40 JFAB COc1cccc(-c2noc(CNC(=O)CCCN(c3ccc(F)c(F)c3)S(C)(=O)=O)n2)c1 222601508 ZGYFUASJZVKCAO-UHFFFAOYSA-N 480.493 2.886 0 40 JFAB CN1CCN(S(=O)(=O)Cc2ccc(C(=O)NCCOc3ccc4ccccc4c3)cc2)CC1 223629616 WQWRKAHAEPXYKJ-UHFFFAOYSA-N 467.591 2.726 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O 223708415 PTGLCZNKZJQYTE-INIZCTEOSA-N 494.013 2.862 0 40 JFAB Cc1ccc(C)c(N([C@@H](C)C(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)c1 223850672 XEVLSRDVKOYCBE-IRXDYDNUSA-N 452.598 2.739 0 40 JFAB CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 224074085 BBXFZEZZDJSYSW-MRXNPFEDSA-N 483.993 2.841 0 40 JFAB Cc1ccc(N([C@@H](C)C(=O)NCc2ccc(CN3CCOCC3)cc2)S(C)(=O)=O)cc1C 224556007 PLBPJPRCXAJGRD-FQEVSTJZSA-N 459.612 2.607 0 40 JFAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 225128492 FAOPWYRRKXHFJH-OAQYLSRUSA-N 485.606 2.863 0 40 JFAB CC(C)C(=O)Nc1nnc(S(=O)(=O)Nc2ccc(I)cc2)s1 225813651 YDNAXTFAZLLXFH-UHFFFAOYSA-N 452.299 2.538 0 40 JFAB O=C(c1cnn2c1OCCC2)N1CCC(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)CC1 245015160 LOKMKDXTMKOECF-UHFFFAOYSA-N 464.492 2.506 0 40 JFAB CNC(=O)[C@@]1(c2ccccn2)CCCN(CC(=O)Nc2ncc(Cc3ccc(F)cc3)s2)C1 257323648 WLGJDGKKYNBDEI-DEOSSOPVSA-N 467.570 2.986 0 40 JFAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 261104423 WVNMRKMGKOIYJY-MOPGFXCFSA-N 492.617 2.771 0 40 JFAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc4c(c3)OCCO4)C2)c1 408562040 XEPBWBIPBLTISF-HNNXBMFYSA-N 462.524 2.514 0 40 JFAB COc1cc(CN2CCC(O)(COc3ccc(F)cc3)CC2)ccc1OCCn1cnnc1 585271716 NFSNCNZJMMEEPO-UHFFFAOYSA-N 456.518 2.911 0 40 JFAB COC(=O)C[C@@H](c1c[nH]nc1-c1ccc(OC)cc1)c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O 604419042 ONAUSYWDHYBRDA-IBGZPJMESA-N 477.521 2.922 0 40 JFAB Cc1nc(C)n(CC(=O)N2CCC3(CCCCOCCNC(=O)c4ccccc4OC3)CC2)n1 643563939 LZEGIDJANPMSAZ-UHFFFAOYSA-N 469.586 2.513 0 40 JFAB COc1ccc2cc(C(=O)N3CCC4(CCCCOC[C@H](C)NC(=O)[C@H](C)NC4=O)CC3)[nH]c2c1 643564067 CCERXWSLPKARHO-ROUUACIJSA-N 484.597 2.609 0 40 JFAB COc1ccc(NC(=O)N2CCN3[C@H](C2)C(=O)N(Cc2ccccc2)C32CCOCC2)cc1 1772595467 ZQIQEVCZHLTCKQ-JOCHJYFZSA-N 450.539 2.762 0 40 JFAB C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(C(N)=O)cc2)c1 2630001 IRRKDKMXSDBJMM-MRXNPFEDSA-N 493.541 2.721 0 40 JFAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])o3)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC 3771274 JMMIGMOXQXNSLP-IDGGIGOKSA-N 489.893 2.571 0 40 JFAB CCOC(=O)[C@@H](CCc1ccccc1)N[C@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@@H]1C(=O)O 3831142 UWWDHYUMIORJTA-ZPMCFJSWSA-N 498.576 2.584 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccs3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC 6227846 LOPNUMAHPVKTCT-VOMPUTFMSA-N 470.572 2.877 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccnc3)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1 8438719 ZPXXYNYWQLLRPC-ZRELAVNMSA-N 479.558 2.601 0 40 JFAB Cc1ccc(C)c(CN2C(=O)[C@@H]3CCCN3c3ccc(S(=O)(=O)N4CCOCC4)cc32)c1 8666773 KDJPTYOZXPFBDX-QFIPXVFZSA-N 455.580 2.840 0 40 JFAB aggregator CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3)c(=O)n2[C@H]1c1ccccc1F 8951164 OLPHNQLFUPGOPG-YMFQVDJJSA-N 452.507 2.946 0 40 JFAB O=C(COC(=O)c1cc(Cl)ccc1O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 9335309 QCFISHUIPGIQCS-UHFFFAOYSA-N 489.333 2.515 0 40 JFAB O=C(CCc1ccc(-c2ccccc2)o1)Nc1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1 9446610 QFPXIRNEVOOSLS-IBGZPJMESA-N 488.587 2.983 0 40 JFAB CC(C)CN(C(=O)COC(=O)c1c(NC(=O)C(C)C)sc2c1CCC2)[C@@H]1CCS(=O)(=O)C1 9507194 MLHMEWFSGHRZEU-OAHLLOKOSA-N 484.640 2.660 0 40 JFAB COc1ccc(/C=C/C(=O)N[C@H](CCSC)C(=O)OCC(=O)NCc2ccccc2)cc1 9509847 VNHIMBWIZSERRQ-QYFOZDBKSA-N 456.564 2.806 0 40 JFAB CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(N4CCCC4=O)cc3)CC2)c1 9512272 YRXOKZCEWCDMCV-UHFFFAOYSA-N 483.590 2.733 0 40 JFAB O=C(COC(=O)CCNS(=O)(=O)c1ccc(Cl)cc1)N[C@@H]1CCCc2ccccc21 9816087 YBKJQZBCEDZMTO-LJQANCHMSA-N 450.944 2.745 0 40 JFAB CCOC(=O)C1=C(COC(=O)c2nn(-c3ccccc3)cc2OC)NC(=O)N[C@H]1c1ccccc1 9836853 JLBKVITZXLMVAL-NRFANRHFSA-N 476.489 2.909 0 40 JFAB Cc1ccc2nc(NC(=O)CSc3nc(=O)n(N4CCN(C)CC4)c4c3CCCC4)sc2c1 10255198 KIGZZUJXIIVPPX-UHFFFAOYSA-N 484.651 2.654 0 40 JFAB COC(=O)C1=C(CS(=O)(=O)c2cc(OC)ccc2OC)NC(=O)N[C@@H]1c1cccc(Cl)c1 10273358 OCPNSLIZMCVPJU-LJQANCHMSA-N 480.926 2.612 0 40 JFAB O=C(OCc1nc(-c2cccc(Br)c2)no1)c1ccc(CN2C(=O)CNC2=O)cc1 11337380 YHXGLHIZKQKRHT-UHFFFAOYSA-N 471.267 2.908 0 40 JFAB CCN(C(=O)CCc1ncc(-c2ccccc2F)o1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12270779 KSTUFXSWPWFQFC-UHFFFAOYSA-N 477.496 2.947 0 40 JFAB Cc1ccccc1Nc1nc(N)nc(Cn2nc(C)c(S(=O)(=O)N(C)Cc3ccco3)c2C)n1 12517318 DMMNUOGGQBBTEY-UHFFFAOYSA-N 482.570 2.781 0 40 JFAB CCCn1c(N)c(C(=O)CSc2nc3ccccc3n2-c2ccc(OC)cc2)c(=O)n(C)c1=O 12520008 XYUMJERKDMKEKH-UHFFFAOYSA-N 479.562 2.862 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)c3cccc(Nc4ncccn4)c3)CC2)cc1 12523275 FWEJBZDQNIYNHC-UHFFFAOYSA-N 494.577 2.762 0 40 JFAB Cc1nc2ccccc2n1CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 12556538 WYSBDOJOUAYCEL-UHFFFAOYSA-N 452.580 2.757 0 40 JFAB CCOC(=O)c1c(NC(=O)CSc2nnnn2C[C@H]2CCCO2)sc2c1CC[C@H](C)C2 12817916 BAJUDFWZWSDBNV-QWHCGFSZSA-N 465.601 2.946 0 40 JFAB Cc1nn(C)c(C)c1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 12918625 NECHAPPLTFNZGJ-AWEZNQCLSA-N 455.378 2.839 0 40 JFAB CN(C1CCCCC1)S(=O)(=O)c1ccccc1NC(=O)CN1C(=O)c2ccccc2C1=O 12950076 HCVREGONPAJIOB-UHFFFAOYSA-N 455.536 2.875 0 40 JFAB O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1)c1cccs1 13121498 RVFKHXZZIMWACU-SFHVURJKSA-N 489.644 2.684 0 40 JFAB COc1ccc([C@H](c2nnnn2C[C@H]2CCCO2)N2CCN(c3ccccc3)CC2)c(OC)c1 13504472 GBLLHUHYRUAREB-ZJSXRUAMSA-N 464.570 2.781 0 40 JFAB CC(=O)Nc1ccc(NC(=O)CSC(=S)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1 13572311 LRJLOLCCBRVZIL-JKSUJKDBSA-N 456.593 2.883 0 40 JFAB O=C(CCCN1C(=O)NC2(CCCC2)C1=O)N1CCN(CCOc2ccc(Cl)cc2)CC1 14185175 SDAVHPRENKLXEI-UHFFFAOYSA-N 462.978 2.508 0 40 JFAB C[C@@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)NCc2ccc(Cl)cc2Cl)C1=O 16045589 LVVSXBYEAMDWSR-NRFANRHFSA-N 464.305 2.848 0 40 JFAB CCOc1cc(C(=O)N[C@H](C)c2ccc(-n3ccnc3)cc2)ccc1OCC(=O)N1CCOCC1 18047695 RAADQHVHAGEIGZ-LJQANCHMSA-N 478.549 3.000 0 40 JFAB COc1ccc([C@H](C)NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1OC 19931812 MLRYAYXPGLVSCL-BUXKBTBVSA-N 454.932 2.762 0 40 JFAB C[C@H](NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(Br)cc1 20020601 RSGFNVJMBLXCTL-HNNXBMFYSA-N 483.384 2.726 0 40 JFAB C[C@@H](C(=O)Nc1ccc(Cl)cn1)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 21580605 WTVDDVAZACEJBX-ZDUSSCGKSA-N 487.807 2.831 0 40 JFAB COc1ccc([C@H](c2nnnn2C[C@H]2CCCO2)N2CCN(C3CCCC3)CC2)c(OC)c1 22929002 KTWILKWYLMIZCO-NFBKMPQASA-N 456.591 2.519 0 40 JFAB CCOc1ccc(-c2noc(Cn3c(=O)n(C[C@H]4CCCO4)c(=O)c4ccccc43)n2)cc1OC 23126725 AMMYDKAZBITQJD-QGZVFWFLSA-N 478.505 2.848 0 40 JFAB O=C(/C=C\c1ccc2c(c1)OCO2)Nc1c2c(nn1CC(=O)NCc1ccco1)CSC2 23139303 RAUPBALNWVRFCE-XQRVVYSFSA-N 452.492 2.920 0 40 JFAB COc1ccc([C@@H](CNC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)N2CCOCC2)cc1 23555213 SJOYKSWYSBJYSI-XMMPIXPASA-N 499.589 2.570 0 40 JFAB CCCCn1nc(C(=O)N(CC(C)C)c2c(N)n(CCCC)c(=O)[nH]c2=O)c2ccccc2c1=O 24019277 HTGGHEBIVXSSDK-UHFFFAOYSA-N 482.585 2.732 0 40 JFAB O=C(Nc1ccccc1C(=O)N1CCOCC1)C1CCN(S(=O)(=O)CCCc2ccccc2)CC1 26111687 OQXPNJYUYUGYNV-UHFFFAOYSA-N 499.633 2.772 0 40 JFAB O=C(/C=C/c1ccc(S(=O)(=O)NC2CC2)cc1)NCCNc1ccc(C(F)(F)F)cn1 32166907 NWYGUUNKXFXYPZ-XCVCLJGOSA-N 454.474 2.783 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3c(C)ccc4ncccc34)CC2)cc1 32936948 MHUDOEZTFJSMRN-UHFFFAOYSA-N 459.593 2.937 0 40 JFAB COc1cc2c(cc1OC)CN(C(=O)[C@@H]1CCCN(CCNC(=O)c3ccc(F)cc3)C1)CC2 33972467 MWLKUSHZNSYRKK-HXUWFJFHSA-N 469.557 2.870 0 40 JFAB in-vitro Cc1ccc(OCc2nnc(SCC(=O)Nc3cccc(C(=O)N4CCOCC4)c3)n2C)cc1 35375137 TZQANKSEWFZXQT-UHFFFAOYSA-N 481.578 2.906 0 40 JFAB O=C1C[C@@H](c2ccc(OCC(=O)Nc3ccc(Br)cc3F)cc2)N2N=CNC2=N1 38282594 QJLJHJKCYNLRMU-INIZCTEOSA-N 460.263 2.782 0 40 JFAB COc1ccc([C@@H](C)NCC(=O)N(Cc2ccco2)[C@H]2CCS(=O)(=O)C2)cc1Br 49611720 MLYIKHBVCYVNED-ZBFHGGJFSA-N 485.400 2.917 0 40 JFAB CCc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)Cc3nnnn3C[C@H]3CCCO3)cc2c1 57607043 NXQJNUMUHOQCCL-JOCHJYFZSA-N 459.554 2.853 0 40 JFAB COc1ccc(Cn2nnnc2CN(CCCO)Cc2cc3cc(C)cc(C)c3[nH]c2=O)cc1 57642681 WISXLVSBRAAKMB-UHFFFAOYSA-N 462.554 2.573 0 40 JFAB O=C(Cn1c(=O)n(-c2cc(F)cc(F)c2)c(=O)c2sccc21)Nc1ccc2c(c1)OCCO2 67218740 ZZSWBPVSZQYIAJ-UHFFFAOYSA-N 471.441 2.902 0 40 JFAB COc1cc(Cl)ccc1C(=O)N1CCN(C(=O)c2nnn3c2CO[C@@H](c2ccccc2)C3)CC1 97161498 NESBBZIOUNAKHG-OAQYLSRUSA-N 481.940 2.810 0 40 JFAB COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H]4ON=C(c5ccc(OC)cc5OC)[C@H]34)[C@H]2C1=O 100219179 RUYHNWNBMOPCMK-XGQPOTRUSA-N 476.485 2.665 0 40 JFAB CCc1cc(Br)ccc1N1C(=O)[C@H]2N=NN(CC(=O)Nc3ccccc3)[C@H]2C1=O 102926415 CJRKLBPYPUTTDF-ZWKOTPCHSA-N 456.300 2.943 0 40 JFAB CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223082452 OYEWLXPREPGYAG-ILWGZMRPSA-N 453.583 2.970 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O 223610233 BVGQYKNPLKXLKW-QGZVFWFLSA-N 496.029 2.976 0 40 JFAB COc1ccc(OCCNC(=O)[C@@H](C)N(c2cc(Cl)ccc2OC)S(C)(=O)=O)cc1 224012468 CFKWHELFXZUKMJ-CQSZACIVSA-N 456.948 2.707 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)Nc1nnc(SCC(C)C)s1 224334661 NWEDXJZTDBSUTC-UHFFFAOYSA-N 469.658 2.783 0 40 JFAB COc1cccc(CN(C(=O)CN(c2ccccc2)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)c1 224431819 GSBUAVNQFDZHBU-IBGZPJMESA-N 475.611 2.651 0 40 JFAB CC[C@H](Oc1ccc(C)c(C)c1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 224475856 FUCHJNGOFMYZFO-QHCPKHFHSA-N 476.595 2.677 0 40 JFAB CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 224617805 FQEBAKPPKGYNBQ-NRFANRHFSA-N 481.565 2.717 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 225438444 WCQAPCRJWOIPCR-MRXNPFEDSA-N 467.538 2.674 0 40 JFAB Cc1ccccc1N(CC(=O)N(Cc1ccccc1F)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O 260913141 YLBAOKNEJGIFDA-GOSISDBHSA-N 463.575 2.842 0 40 JFAB CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 261024844 WLVPHLALMGDPCA-MOPGFXCFSA-N 477.602 2.966 0 40 JFAB CCN(CC)C(=O)c1ccccc1NC(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O 408601688 BGZPQKBWBRHFBU-UHFFFAOYSA-N 463.556 2.591 0 40 JFAB C[C@@H](NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2Cl)C1)c1ccccc1 408651804 FEJGEWMCBSJAFI-HIFRSBDPSA-N 478.332 2.907 0 40 JFAB CCOC(=O)N1CCN(C(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)CC1 409003738 KOWOMQDGBICGRE-UHFFFAOYSA-N 473.595 2.795 0 40 JFAB O=C(C[C@@]1(COc2ccccc2)CN(C(=O)COc2ccccn2)CCO1)N1CCCCC1 585284905 KDCUVYPXSUREPQ-VWLOTQADSA-N 453.539 2.540 0 40 JFAB O=C(Nc1ccc(F)cc1)N1CC2(C1)CN(C(=O)c1ccc(Cl)cc1)C[C@@H]1COCCN12 604381774 NVFOBEVEWRWXLN-HXUWFJFHSA-N 458.921 2.922 0 40 JFAB biogenic,in-vitro Cc1ccc2c(c1)OCCCNC(=O)C1(CCCCNC2=O)CCN(C(=O)c2cn(C)nc2C)CC1 2037883892 BMQWPDFYQFYTIM-UHFFFAOYSA-N 495.624 2.758 0 40 JFAB C[C@@H](Sc1nnc(-c2cccc(S(=O)(=O)N3CCCC3)c2)n1-c1ccccc1)C(N)=O 2628426 BMGKXAARVRVJAI-OAHLLOKOSA-N 457.581 2.685 0 40 JFAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)NCCc1ccccc1 3237699 MYSCMHGHNGOXRR-UHFFFAOYSA-N 464.543 2.954 0 40 JFAB O=C(COC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1)NC(=O)NCc1ccccc1 3463705 DTWIVHYRBVMPCI-UHFFFAOYSA-N 485.493 2.809 0 40 JFAB CC[C@H](C)N(C(=O)COC(=O)c1ccccc1NC(=O)Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 9119543 MJGOWHLUOPBDSL-AZUAARDMSA-N 486.590 2.839 0 40 JFAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCCN3C(=O)c4ccccc4C3=O)c2)cc1 9128511 SPIQZNKEILGAOE-UHFFFAOYSA-N 494.525 2.973 0 40 JFAB Cc1cc(=O)n2nc(CSc3ccc(S(=O)(=O)N4CCCCCC4)cn3)sc2n1 9207178 RCOBTMUCWPFUAM-UHFFFAOYSA-N 451.599 2.711 0 40 JFAB CCN(C(=O)COC(=O)c1ccc2c(c1)nc(C)n2-c1ccccc1)[C@H]1CCS(=O)(=O)C1 9511881 VDWIGNZYZFQQKB-IBGZPJMESA-N 455.536 2.526 0 40 JFAB COc1cccc(N2C[C@@H](C(=O)Nc3nnc(SCC(=O)Nc4cc(C)on4)s3)CC2=O)c1 9517944 OUQUTFJXCYXUNR-LBPRGKRZSA-N 488.551 2.566 0 40 JFAB COc1ccc(NCC(=O)Nc2cccc(C(F)(F)F)c2)cc1S(=O)(=O)N1CCOCC1 9630796 HCXNAFOEBGGYEX-UHFFFAOYSA-N 473.473 2.786 0 40 JFAB CCCCn1c(=O)c(CCC(=O)OCC(=O)NC(=O)NC2CCCCC2)nc2ccccc21 9690419 HHCLTUQBARFGGM-UHFFFAOYSA-N 456.543 2.831 0 40 JFAB COc1ccc([C@@H](C)NC(=O)CCn2c(=O)oc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1F 9884284 BVNOTYIJTXLMMF-OAHLLOKOSA-N 491.541 2.794 0 40 JFAB Cc1ccc(NC(SCC(=O)NCc2ccco2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1C 9973816 ZHRIEYHITSOKLX-UHFFFAOYSA-N 456.524 2.620 0 40 JFAB O=S(=O)(NC1CCN(S(=O)(=O)c2ccccc2Br)CC1)c1cccs1 10680336 IIMUXQFHJPCJBP-UHFFFAOYSA-N 465.416 2.642 0 40 JFAB CCCc1cc(=O)oc2c(C)c(OCC(=O)NCC(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)ccc12 11867000 FUCOAYIAWPBVSC-SIBVEZHUSA-N 470.566 2.703 0 40 JFAB biogenic COc1ccc(NC(=O)c2cnc(SCC(=O)Nc3ccc4c(c3)OCO4)n(C)c2=O)cc1 12236887 BNTGZTGMUXSBJK-UHFFFAOYSA-N 468.491 2.501 0 40 JFAB CNS(=O)(=O)Cc1ccc(CNC(=O)c2cccc(OCc3cn4ccccc4n3)c2)cc1 12556742 JTVVNTUKVUHDQI-UHFFFAOYSA-N 464.547 2.893 0 40 JFAB CCN1CCN(C(=O)[C@H](C)OC(=O)c2cccc(S(=O)(=O)Nc3cccc(Cl)c3)c2)CC1 13070404 WSSZBCSKGRSEGK-INIZCTEOSA-N 479.986 2.850 0 40 JFAB O=C(c1ccco1)N1CCC(C(=O)N2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)CC1 13163404 VRTJUPSXKUWURA-UHFFFAOYSA-N 495.967 2.680 0 40 JFAB O=C1C[C@@H](C(=O)N2CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)c2ccccc2N1 14345794 GCPTTZIGOQPDDM-CQSZACIVSA-N 468.362 2.952 0 40 JFAB CCOc1ccc(C(=O)NCC(=O)O[C@@H](C)C(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OCC 16805884 SOHPXEYUDBNZHZ-INIZCTEOSA-N 482.533 2.937 0 40 JFAB C[C@@H](NC(=O)[C@@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1)c1ccc(S(N)(=O)=O)cc1 17852508 CBVDGWUJEZDKCQ-TZMCWYRMSA-N 455.458 2.583 0 40 JFAB CN(CCOc1ccc(Cl)cc1)C(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCCCO3)C1=O 19313051 PUSVPORKQQCHMQ-DEOSSOPVSA-N 487.940 2.806 0 40 JFAB COc1ccc2cc(CN(CCc3ccccc3)Cc3nnnn3C[C@@H]3CCCO3)c(=O)[nH]c2c1 19563903 ISLCRROONXJVSC-QHCPKHFHSA-N 474.565 2.947 0 40 JFAB CCOc1ccc(NC(=O)CN(C)C(=O)c2cccc(N3CCCS3(=O)=O)c2)cc1OCC 21308823 FDQOAPWVJMATIL-UHFFFAOYSA-N 475.567 2.735 0 40 JFAB COCCN(Cc1ccccc1)C(=O)CN1CCN(Cc2ccc(OC)c(OC)c2OC)CC1 22932151 SBZDFHOIGWGXRV-UHFFFAOYSA-N 471.598 2.505 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(Cc4ccc5c(c4)CCO5)CC3)CC2)cc1 23864541 WCRSMZJVMSAEPI-UHFFFAOYSA-N 483.634 2.675 0 40 JFAB CCOc1cc2c(cc1CNC(=O)CNC(=O)c1ccc(N3CCCC3=O)cc1)O[C@H](C)C2 24081550 CRMWRYZSHNZNGN-MRXNPFEDSA-N 451.523 2.582 0 40 JFAB Cc1nc2c(C(=O)NCc3ccncc3)nc(-c3ccco3)cc2n1[C@H]1CCS(=O)(=O)C1 32616514 XXJSHLREFJPBOB-INIZCTEOSA-N 451.508 2.684 0 40 JFAB Cc1cc(NC(=O)[C@@H]2[C@@H]3C(=O)N(c4cccc(F)c4)[C@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@]2(C)O4)no1 33939925 CLWRQBMHDCACBI-XOLRIQRJSA-N 482.512 2.721 0 40 JFAB CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)[C@@H](C)N1CCN(C(=O)c2ccco2)CC1 35945998 ZYPMDNQQDIOWJX-OAHLLOKOSA-N 468.510 2.731 0 40 JFAB CC(C)N1C[C@H](C(=O)OCC(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)CC1=O 40086378 NPIIVZNJIDKWPP-PKOBYXMFSA-N 451.523 2.916 0 40 JFAB Cc1cccc(-c2noc(-c3cccn4c(=O)n(CC(=O)N5CCN(c6ccccc6)CC5)nc34)n2)c1 49006659 YPUQYRDACQLDBU-UHFFFAOYSA-N 495.543 2.870 0 40 JFAB CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3-n3cccn3)CC2)o1 58005284 BFQRFYZQEPFJIM-UHFFFAOYSA-N 472.523 2.681 0 40 JFAB COC(=O)c1cc(OCC(=O)Nc2ccc3c(c2)OCCO3)c2cc(OC)c(OC)cc2n1 65033498 QMPNIZAIXYUKQM-UHFFFAOYSA-N 454.435 2.827 0 40 JFAB CCOC(=O)C1=NN(C(=O)NC2CCCCC2)[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]12 100914124 RVNXNVYLNHKCGS-WBVHZDCISA-N 480.443 2.840 0 40 JFAB CCOc1ccc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5ccc(OC)c(OC)c5)no4)[C@@H]3C2=O)cc1 101272687 DEHDTLGJELHDDF-PMACEKPBSA-N 478.465 2.646 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 222474290 SGLHZROVJFHANF-SFHVURJKSA-N 463.575 2.844 0 40 JFAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 222838017 IJFZCAVTMJSEES-BHIFYINESA-N 469.582 2.668 0 40 JFAB CC[C@H](NC(=O)CCc1cc(S(=O)(=O)N2CCOCC2)ccc1OC)c1ccc(OC)cc1 223182493 YFIBARFDPVOZFW-QFIPXVFZSA-N 476.595 2.925 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 223563603 XDASFUJWPAKYGE-KRWDZBQOSA-N 466.003 2.968 0 40 JFAB COc1ccccc1N1CCN(C(=O)CCCN(c2ccccc2OC)S(C)(=O)=O)CC1 224330284 SKKWKXYZXJMQHO-UHFFFAOYSA-N 461.584 2.599 0 40 JFAB CC(C)CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 224509597 KRGWFRFDFNHTKF-HXUWFJFHSA-N 499.633 2.843 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 224717335 PAAAYSQGTDOQHQ-IBGZPJMESA-N 475.611 2.713 0 40 JFAB CS(=O)(=O)N(CCCC(=O)NCc1cccc(CN2CCOCC2)c1)c1ccc(F)c(F)c1 224749118 JKOSTEHSQGMWPX-UHFFFAOYSA-N 481.565 2.660 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 224833823 YMMJBXXCBMJWCH-SFHVURJKSA-N 495.045 2.896 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CCCN(c2ccccc2OC)S(C)(=O)=O)cc1 225046997 PIZQKXHOYKZDTI-UHFFFAOYSA-N 497.639 2.911 0 40 JFAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 225401514 VEHPNOUJQDRTIU-OAQYLSRUSA-N 493.601 2.934 0 40 JFAB CSc1nnc(NC(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)s1 225655124 IQNIMDHLPVSQDH-UHFFFAOYSA-N 451.393 2.736 0 40 JFAB Cc1cc(=O)[nH]c(-c2cccc(NC(=O)COc3ccc(S(=O)(=O)N4CCCC4)cc3)c2)n1 226085933 FXOBXLSXSALGLK-UHFFFAOYSA-N 468.535 2.547 0 40 JFAB CC(=O)N1CCN(CC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)C[C@@H]1c1ccc(C(F)(F)F)cc1 257259790 LAACHVPTRUCAPK-OAQYLSRUSA-N 489.498 2.740 0 40 JFAB O=C(NC1CCCC1)N1CC[C@@H](NCc2ccccc2)[C@@]2(CC(C(=O)N3CCCC3)=NO2)C1 306135537 OUFZGYUGCHMWQM-RCZVLFRGSA-N 453.587 2.640 0 40 JFAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)C2CCCCC2)cc1 408622436 OLDAJMPYKODNQO-UHFFFAOYSA-N 495.623 2.695 0 40 JFAB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3ccc(OC)c(OC)c3)c2=O)=N1 409043278 DQVVEAPENRMVBQ-PZHBDVNGSA-N 464.543 2.816 0 40 JFAB O=C(C[C@]1(COc2ccccc2)CN(C(=O)COc2ccccn2)CCO1)N1CCCCC1 585284904 KDCUVYPXSUREPQ-RUZDIDTESA-N 453.539 2.540 0 40 JFAB CO[C@@H]1CN(C(C)=O)C[C@H](CC(C)C)N(C(=O)CCC2CCCC2)CCCCOC[C@@H](O)[C@H]1O 643551388 IUAYLKHSLZJOOP-POMLREGLSA-N 484.678 2.596 0 40 JFAB COc1ccc2[nH]cc(CCn3c(=O)nc(O)c4ccc(-c5c(O)cc(C)oc5=O)nc43)c2c1 1547208845 KPDKITNPEDLGGN-UHFFFAOYSA-N 460.446 2.864 0 40 JFAB biogenic COc1ccc(-n2c(CNc3ccc(F)cc3)nnc2SCC(=O)N2CCOCC2)cc1 870449 USQXNGYDVKLLIR-UHFFFAOYSA-N 457.531 2.978 0 40 JFAB O=C(CN(Cc1ccc2c(c1)OCO2)C(=O)Cn1nnc(-c2ccc(F)cc2)n1)NC1CCCCC1 903653 HVSWWWGNXWJOSF-UHFFFAOYSA-N 494.527 2.686 0 40 JFAB CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)Sc2nnc(C3CCCCC3)n2N)cc1 3325542 GSRUMXADFAKMKA-AWEZNQCLSA-N 466.633 2.846 0 40 JFAB COc1ccc(-c2n[nH]c(SCC(=O)NCC(=O)Nc3ccc(F)c(F)c3F)n2)cc1 3399484 RYFKCHWEYCHEBU-UHFFFAOYSA-N 451.430 2.745 0 40 JFAB CCOC(=O)[C@H]1[C@H](c2ccc(OC)c(Br)c2)[C@@H](C(=O)OCC)C(=O)C[C@]1(C)O 4090216 XOELAUOMTDQLPE-YZLZLFLDSA-N 457.317 2.624 0 40 JFAB CC1(C)O[C@@]2(C[C@@H]1[C@]1(C)C=CC(=O)O1)C[C@]1(O)[C@H](CC[C@]34C[C@@]31C(=O)O[C@@H]4c1ccoc1)O2 5493368 CJJZZJATCPPMMW-DWMRLPMDSA-N 456.491 2.951 0 40 JFAB COc1cc(/C=c2/sc3nc4ccccc4n3c2=O)cc(Br)c1OS(C)(=O)=O 6244808 OMWPDTMGDPSUPY-OQLLNIDSSA-N 481.349 2.566 0 40 JFAB Cc1cc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)no1 9128187 LBVLDDDVIYVODD-UHFFFAOYSA-N 455.492 2.526 0 40 JFAB CCc1ccc(N2C[C@H](c3nnc(NC(=O)CN4C(=O)c5ccccc5C4=O)s3)CC2=O)cc1 9198450 SEYLFQZPVNOSIC-OAHLLOKOSA-N 475.530 2.856 0 40 JFAB COc1ccc(CC(=O)N[C@H]2CCSc3ccccc32)cc1S(=O)(=O)N1CCOCC1 9245505 JUAPEULXRAGFII-SFHVURJKSA-N 462.593 2.612 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3N3CCOCC3)CC2)cc1OC 9245574 WTFRXQKKWAGAMI-UHFFFAOYSA-N 489.594 2.580 0 40 JFAB C[C@@H](NC(=O)c1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1)c1ccc(-n2ccnc2)cc1 9317693 YSOHEJZAVVUORP-DYESRHJHSA-N 454.552 2.821 0 40 JFAB CCOc1ccccc1[C@H]1CC(c2ccc(NS(C)(=O)=O)cc2)=NN1S(=O)(=O)CC 9382136 DKAQJHIAYPSWJS-LJQANCHMSA-N 451.570 2.958 0 40 JFAB O=C(C1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)CC1)N1CCCCCC1 9534038 PBGILSOPVMYXTC-HXUWFJFHSA-N 479.618 2.868 0 40 JFAB O=C(OCc1cc(=O)n2ccsc2n1)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 9586778 YUIAWPRNRUDHQD-UHFFFAOYSA-N 481.555 2.860 0 40 JFAB CCN(C(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1F)[C@@H]1CCS(=O)(=O)C1 9662177 NHICSWKLDPBDQI-MRXNPFEDSA-N 475.571 2.596 0 40 JFAB O=C(c1ccc(Cn2nnc3ccccc32)cc1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 9726625 VEZKDICSYVPZTC-UHFFFAOYSA-N 479.537 2.765 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)NCc2ccccc2F)c1 9749557 YECOHWCJYVSMGO-FQEVSTJZSA-N 475.586 2.808 0 40 JFAB COc1ccc(N(C(=O)c2ccccc2OC)S(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1 9971649 CLARHJHLTHWCEX-UHFFFAOYSA-N 481.530 2.930 0 40 JFAB C[C@H](NC(=O)COC(=O)CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)c1ccc(Br)cc1 11676825 HKUOFAICXHQQDX-JQFCIGGWSA-N 463.328 2.511 0 40 JFAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2ccco2)C(=O)c2snc(C(N)=O)c2N)o1 12714692 BIVLLGCNSAILIK-GOSISDBHSA-N 471.539 2.761 0 40 JFAB COc1ccc([C@H]2CCCN2CC(=O)N2CCN(CC(=O)Nc3cccc(F)c3)CC2)c(OC)c1 12786315 YZDGOUMZYZJKKC-HSZRJFAPSA-N 484.572 2.763 0 40 JFAB CCN(C(=O)COC(=O)c1c(NC(=O)C(C)(C)C)sc(C)c1C)[C@@H]1CCS(=O)(=O)C1 12917418 NQJGQVBYCMCJKT-CQSZACIVSA-N 458.602 2.542 0 40 JFAB COc1ccc(C[C@@H](NC(C)=O)C(=O)NC2CCN(C(=O)Nc3ccccc3C)CC2)cc1OC 13085424 MMKYSSBGYLAIBH-JOCHJYFZSA-N 482.581 2.872 0 40 JFAB CCOc1cc(C(=O)N(C[C@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)cc(OCC)c1OCC 13095704 YFJRPFMFUVWYRI-ZWKOTPCHSA-N 455.573 2.691 0 40 JFAB CCC(C)(C)NC(=O)[C@H](C(C)C)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccccc1 13502741 VFUNORHDHAXCJN-NRFANRHFSA-N 463.600 2.916 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@@H](C)C(=O)NCc3cccc(Cl)c3)C2)cc1 13624761 HZIXDAKKVUBCJC-FUHWJXTLSA-N 494.013 2.570 0 40 JFAB COc1ccc2cc([C@H]3NC(=O)N(CCCC(=O)O)C(C)=C3C(=O)N3CCOCC3)ccc2c1 14197634 GHPUJDNSVJYFRG-HSZRJFAPSA-N 467.522 2.912 0 40 JFAB O=C(C1CCN(c2nc3ccccc3o2)CC1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 14220342 BOEGXBWTCVYPGZ-UHFFFAOYSA-N 468.579 2.718 0 40 JFAB COCc1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)c1 14942013 PKNJAFZNXGFQLZ-UHFFFAOYSA-N 458.458 2.878 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1cccc(C(F)(F)F)c1 15725089 QEPYISZBHSKSQC-UHFFFAOYSA-N 458.458 2.665 0 40 JFAB COc1ccc(S(=O)(=O)NC[C@H]2CCC[C@@H](CNS(=O)(=O)c3ccc(OC)cc3)C2)cc1 16217312 DGRSCYILIRXJDC-HDICACEKSA-N 482.624 2.767 0 40 JFAB O=C(Nc1ccc(I)cc1C(=O)NCCN1CCOCC1)c1ccc(F)cc1 19908626 FXNXVUFRCLJOLP-UHFFFAOYSA-N 497.308 2.745 0 40 JFAB C[C@]1(C2CC2)NC(=O)N(CN2CCN(CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)C1=O 23257703 MXVPULWFXBDSMC-HXUWFJFHSA-N 487.910 2.593 0 40 JFAB O=C(CN1C(=O)CCOc2ccccc21)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 24842512 WTFWBJWQEGDPTI-UHFFFAOYSA-N 458.521 2.698 0 40 JFAB CCc1cccc(NC(=O)CSc2nnc([C@H](CC)N(C)C)n2CCN2CCOCC2)c1 29594760 SRBLCLVKKHLKOO-FQEVSTJZSA-N 460.648 2.916 0 40 JFAB COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)N[C@H](C)c2nc3ccccc3[nH]2)CC1 32738337 LTHALIRABRVTGH-OAHLLOKOSA-N 470.551 2.628 0 40 JFAB Cc1cccc(C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)NCc2c(C)nn(-c3ccccc3)c2C)c1 32768930 TUKIYDPKKQKKOP-QHCPKHFHSA-N 482.606 2.647 0 40 JFAB CC(C)CN(C(=O)CN(C)C(=O)CCc1ccccc1Cl)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 32971955 XGLXKGARRFBTBC-UHFFFAOYSA-N 492.020 2.508 0 40 JFAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3c(OCC(=O)O)ccc4ccccc34)C2=O)o1 33741208 SZTGAIWXGGKUMV-YVLHZVERSA-N 450.403 2.776 0 40 JFAB Cc1c(Cl)ccc2c1NC(=O)[C@]21[C@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@H]2CCCN21 35844033 NFPIGKHDJZHKST-WCGJNUNOSA-N 465.893 2.808 0 40 JFAB CCOC(=O)c1sc(NC2CC2)nc1Cn1cnc2c(cnn2-c2ccc(F)cc2)c1=O 36614444 FGAFFAXORBXJJT-UHFFFAOYSA-N 454.487 2.977 0 40 JFAB CN(Cc1ccccc1)C(=O)c1cn(C)nc1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1 67337498 ZMQMRAAOAWTDOR-UHFFFAOYSA-N 488.013 2.857 0 40 JFAB CCOc1ccc(NC(=O)CCN2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1S(=O)(=O)N1CCCCC1 102403580 JLMPOMAOYAXUEO-RTBURBONSA-N 491.610 2.764 0 40 JFAB O=C(O)C12C3(Cl)[C@]4(Cl)C5(Cl)C6(OCCO6)C(Cl)([C@@]14Cl)[C@@]2(Cl)[C@@]53Cl 104078496 DIXQXBLKZUKOBK-YTUVHKALSA-N 461.339 2.712 0 40 JFAB COCCOc1cnc2ccn([C@@H](C)c3nnc4c(F)cc(-c5cnn(C)c5)cn34)c(=O)c2c1 144562590 DWHXUGDWKAIASB-AWEZNQCLSA-N 463.473 2.613 0 40 JFAB COc1ccc(CCNS(=O)(=O)c2cc(C(=O)O)ccc2NC[C@H]2CCCO2)cc1OC 217490999 KUGOLJXPKOBRGH-QGZVFWFLSA-N 464.540 2.514 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 223431443 DUBVBWZELOSTEH-HXUWFJFHSA-N 482.002 2.668 0 40 JFAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1)c1ccc(S(C)(=O)=O)cc1 223865869 XDKFIVLEZXPJQP-MRXNPFEDSA-N 482.599 2.648 0 40 JFAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 225074380 DHOXVLXSPLGEGU-NHCUHLMSSA-N 488.654 2.940 0 40 JFAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC(N)=O)cc2)Cc2ccccc2F)cc1 226022439 BHUXHZJDAOPPBQ-UHFFFAOYSA-N 469.538 2.992 0 40 JFAB Cc1cccc(CN(C(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)[C@H](C)C(=O)NC(C)C)c1 260771441 WIJCWZOFWFDQDT-LJQANCHMSA-N 492.617 2.689 0 40 JFAB O=C(NC1CCCC1)C1=NO[C@]2(C1)CN(c1ncc(F)cn1)CC[C@H]2NCc1ccccc1 306133725 MTVCURWSBRMNDX-ZJSXRUAMSA-N 452.534 2.558 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc4c(c3)OCO4)C2)cc1C 408561820 VPTWKKDWQCOLON-SFHVURJKSA-N 460.552 2.840 0 40 JFAB O=C(C[C@@]1(COc2ccc(F)cc2)CN(C(=O)Cc2ccccc2Cl)CCO1)N1CCOCC1 585286289 YNSZAOHDDQEUCP-VWLOTQADSA-N 490.959 2.947 0 40 JFAB COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)Nc3cccnc3OC)[C@@H]21 604404177 DUCMLGOPNPHECN-HSZRJFAPSA-N 474.473 2.861 0 40 JFAB biogenic O=C1NCCNC(=O)C2(CC=CCOc3ccccc31)CCN(C(=O)CCc1cccnc1)CC2 2037818727 UPASOSLHGAEELS-UHFFFAOYSA-N 476.577 2.508 0 40 JFAB CCCc1cc(=O)oc2c(C)c(OCC(=O)NCC(=O)N3CC[C@]4(O)CCCC[C@@H]4C3)ccc12 2108473 FUCOAYIAWPBVSC-NIYFSFCBSA-N 470.566 2.703 0 40 JFAB biogenic CCOC(=O)CNC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(Br)cc1 2389754 PDPYYHUZSQFXCQ-UHFFFAOYSA-N 476.356 2.863 0 40 JFAB O=C(COC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1ccc2c(c1)OCO2 4144745 ZXZWDMIIZKMFHU-UHFFFAOYSA-N 474.535 2.704 0 40 JFAB CCCCOC(=O)c1ccc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C(C)C)cc1 6162056 UFXWIBCWRNFOBW-UHFFFAOYSA-N 487.582 2.702 0 40 JFAB CCC[C@@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(OC)c(OC)c1 6501056 HMSCVOYMJCJPEF-HNNXBMFYSA-N 489.598 2.716 0 40 JFAB CN(Cc1ccccc1)Cc1cn(C[C@H]2C[C@H]3CCN2C[C@@H]3C(=O)NCc2ccccc2)nn1 8297711 CORYEROGAGVTKZ-ARMFNRFLSA-N 458.610 2.937 0 40 JFAB biogenic,in-vitro CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 8435148 QUQOXRVCKUZZAU-WVWKGNOCSA-N 480.542 2.521 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)N1C[C@@H](C)O[C@H](C)C1)n2CC 8710045 FDGPMALOAYXGLH-HZPDHXFCSA-N 468.645 2.815 0 40 JFAB CN(Cc1ccc(Cl)s1)C(=O)CN1C(=O)N[C@](C)(c2ccc3c(c2)OCCCO3)C1=O 8767281 MHDDSMONSZPTDO-OAQYLSRUSA-N 463.943 2.988 0 40 JFAB Cc1ccc(/C=C/S(=O)(=O)NCC(=O)OCC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1 9120473 HBNYYDWSHGYKEV-ZHACJKMWSA-N 472.441 2.966 0 40 JFAB Cc1ccc(NC(=O)CCc2nnc(SCC(=O)Nc3nncs3)n2C)cc1Cl 9303438 GTBUTNJFYBZHBZ-UHFFFAOYSA-N 451.965 2.931 0 40 JFAB C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)/N=c3/sc4cc(F)ccc4n3C)cc2)C[C@@H](C)O1 9434129 KTPMCVNZEIWCSJ-WAGUKFPSSA-N 463.556 2.918 0 40 JFAB CCc1cccc(-n2c(SCCN3C(=O)c4ccccc4S3(=O)=O)nnc2N2CCOCC2)c1 9516769 VMNJFXDUXDUTEC-UHFFFAOYSA-N 499.618 2.603 0 40 JFAB CSCC[C@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)N1CC(=O)Nc2ccccc21 9585622 BXHOIKTXZDQFIO-KRWDZBQOSA-N 475.954 2.720 0 40 JFAB COc1ccc(CCNC(=O)CSc2ccc3nnc(-c4cccnc4)n3n2)cc1OC 9599833 NDOUXINVZUUIEF-UHFFFAOYSA-N 450.524 2.655 0 40 JFAB O=C(CCC(=O)N1CCC(c2ccccc2)=N1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9614105 SNNGAKNEYFLCCA-UHFFFAOYSA-N 454.552 2.826 0 40 JFAB O=C(CCNS(=O)(=O)c1ccccc1)NCCN1C(=O)S/C(=C\c2ccccc2Cl)C1=O 9634137 CWRLMSWPRZVOTA-JXAWBTAJSA-N 493.994 2.861 0 40 JFAB O=C(NCCc1ccc2c(c1)OCCO2)c1cc(S(=O)(=O)N2CCCC2)ccc1Br 9642765 PUALDEPPCOVDRW-UHFFFAOYSA-N 495.395 2.977 0 40 JFAB C[C@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nnc(C3CC3)n2Cc2ccccc2)C1=O 9872655 OQZHVMSQWSDKGK-XMMPIXPASA-N 476.562 2.794 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(c4ccccc4F)CC3)C2)cc1 9974497 ZYZXYSPCKYGQNH-GOSISDBHSA-N 461.559 2.584 0 40 JFAB COCCN(C(=O)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)c1ccc(C(F)(F)F)cn1 10045240 HSAPRDCLIHWDLE-OAHLLOKOSA-N 496.511 2.941 0 40 JFAB CC(=O)Nc1cc2ccccc2cc1C(=O)N1CCC(C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1 10090063 PPKSGIMSTTVRIN-UHFFFAOYSA-N 494.573 2.937 0 40 JFAB C[C@H]1CN(c2ccc(Oc3ccccc3)cc2)c2nc3c(c(=O)n(CC(=O)O)c(=O)n3C)n2C1 10271967 UNEYEDPHMJUDED-HNNXBMFYSA-N 461.478 2.561 0 40 JFAB COc1cccc(N(CC(=O)NCc2ccccn2)S(=O)(=O)c2cc(C)ccc2OC)c1 10299962 YRDWNHOLYMTBOY-UHFFFAOYSA-N 455.536 2.919 0 40 JFAB O=C(c1ccco1)N1CCN(C(=O)c2cc3cccnc3n(Cc3ccc(F)cc3)c2=O)CC1 11024031 GVQREPATKDMVRA-UHFFFAOYSA-N 460.465 2.775 0 40 JFAB COc1ccc2c(c1)c(CC(=O)O[C@@H](C)C(=O)NC(N)=O)c(C)n2C(=O)c1ccc(Cl)cc1 11444711 MIHVGFFMQGXEHO-ZDUSSCGKSA-N 471.897 2.969 0 40 JFAB NC(=O)c1nsc(C(=O)N(c2ccccc2)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc(F)cc2)c1N 12473127 ZJGKIMUZGOTMHH-PXNSSMCTSA-N 497.552 2.647 0 40 JFAB COc1ccc(C2=N/C(=C/c3cc(OC)c(OC(C)=O)c(OC(C)=O)c3)C(=O)O2)cc1OC 12797859 ZJCJEBSTUKIFKJ-LZYBPNLTSA-N 455.419 2.908 0 40 JFAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)Cn1cnc2c(Cl)cc(Cl)cc2c1=O 13102589 BMTQVBSYTZOYRU-UHFFFAOYSA-N 485.349 2.601 0 40 JFAB CN(C)S(=O)(=O)c1ccc(=O)n(CC(=O)N2N=C(c3cccs3)C[C@H]2c2cccs2)c1 13117742 STXITBMMEWIJKV-INIZCTEOSA-N 476.605 2.600 0 40 JFAB CC(=O)Oc1cc(OC(C)=O)c2c(C)c(CC(=O)NCc3ccc4c(c3)OCO4)c(=O)oc2c1 13623442 RTWBHJJDMNEKKY-UHFFFAOYSA-N 467.430 2.540 0 40 JFAB COc1ccc([C@@]2(C)NC(=O)N(NC(=O)c3ccc(-n4c(C)nc5ccccc5c4=O)cc3)C2=O)cc1 14181141 AIRBFCKWXUEZBF-HHHXNRCGSA-N 497.511 2.815 0 40 JFAB C[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccc(S(C)(=O)=O)cc1 15197148 DCRNDGTWKGFSDZ-MRXNPFEDSA-N 450.582 2.756 0 40 JFAB C[C@H]1CCCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2nc3ccccc3o2)C1 17440286 ZTMTWLOBJBSHOC-AWEZNQCLSA-N 454.556 2.604 0 40 JFAB CC(C)NS(=O)(=O)c1cccc(C(=O)Nc2cccc(S(=O)(=O)NC(C)(C)C)c2)c1 18836634 RLPQRKUALWDFII-UHFFFAOYSA-N 453.586 2.702 0 40 JFAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc3c(c2)OCO3)cc1C 20009020 BDGJQSLWCPWLMO-NRFANRHFSA-N 482.558 2.938 0 40 JFAB COc1ccc(Cn2c(=O)[nH]c(O)c([C@@H]3NCCc4c3[nH]c3ccc(Cl)cc43)c2=O)cc1 20622955 XYZSQLFWBMTQON-FQEVSTJZSA-N 452.898 2.669 0 40 JFAB biogenic Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(C(=O)c4ccco4)CC3)cc2)n1 21449189 QSQSKUBOLURQIJ-UHFFFAOYSA-N 469.523 2.670 0 40 JFAB CCOc1ccc(N[C@H](C)C(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)cc1S(=O)(=O)N1CCOCC1 28887444 RMRJEZMQZRDSHQ-AJYBTWMASA-N 467.632 2.848 0 40 JFAB Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)Nc3nc(CC(N)=O)cs3)cc2)cc1C 32882523 CYCOWRKILFDAPW-UHFFFAOYSA-N 458.565 2.519 0 40 JFAB O=C(NCCCN1CCc2ccccc21)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1 44946861 IFUWXNGOPVQDEQ-UHFFFAOYSA-N 459.587 2.937 0 40 JFAB O=C(NCCc1c[nH]c2ccccc12)[C@H]1[C@@H]2C=C[C@]3(CN(c4ccc5c(c4)OCO5)C(=O)[C@@H]13)O2 100784948 TYISQZWULVEIOK-LDXFMPRXSA-N 457.486 2.542 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 223607770 FHRIQGFQTIJTIY-LJQANCHMSA-N 459.612 2.877 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 223700019 MLNUNEPAVRUGEQ-OAHLLOKOSA-N 469.966 2.799 0 40 JFAB COc1cccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1 224186126 IPSWIDXTDMHYGS-FQEVSTJZSA-N 489.638 2.959 0 40 JFAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 224659074 ATWOWAXYIHYTGB-INIZCTEOSA-N 467.538 2.673 0 40 JFAB CN(Cc1nc(-c2cccc(Br)c2)no1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O 225014291 OQSPDRJQEDQFQT-UHFFFAOYSA-N 493.383 2.919 0 40 JFAB CS(=O)(=O)N1CCc2cc(C(=O)N3C[C@@H](C(=O)NCc4ccccc4)Oc4ccccc43)ccc21 225842904 NNSKXKINUNJRIW-DEOSSOPVSA-N 491.569 2.733 0 40 JFAB S=C(NCCN1CCOCC1)Nc1nc(N2CCCCCC2)cc(N2Cc3ccccc3C2)n1 225904952 DLZFAQUWNQXFOS-UHFFFAOYSA-N 481.670 2.996 0 40 JFAB Cc1cc(Nc2cc(N3CCN(C)CC3)nc(C[C@H]3CCCN(C(=O)C4CC4)CC3)n2)[nH]n1 257246245 ITGVFPPICMOXLX-SFHVURJKSA-N 452.607 2.585 0 40 JFAB CS(=O)(=O)Nc1ccc(S(=O)(=O)Nc2cc3c(cc2Cl)OCCCO3)c(F)c1 511194216 QUPIRFUZSIDBTQ-UHFFFAOYSA-N 450.897 2.813 0 40 JFAB COCCNC(=O)c1ccc2c(c1)[C@H](C1CCN(C(=O)Cc3cccc(F)c3)CC1)C(=O)N2 585113226 MQULWFWFYWWMIL-QHCPKHFHSA-N 453.514 2.719 0 40 JFAB O=C(NCc1cccnc1)c1ccc2c(c1)[C@@H](C1CCN(C(=O)Cc3ccccn3)CC1)C(=O)N2 585113237 PVOMEFPSFFTBCZ-RUZDIDTESA-N 469.545 2.924 0 40 JFAB COCCNC(=O)C[C@@H]1CCN2C[C@@H]1C=CCOc1ccccc1CN(Cc1ccccn1)CC2=O 958317745 JOWYNRPFGZVYMJ-GOTSBHOMSA-N 492.620 2.650 0 40 JFAB Cc1cc(C(=O)N2CC3(C2)[C@H](C(=O)N2CCN(C)CC2)c2ccccc2C(=O)N3C(C)C)c(C)o1 1549175021 XLUKUIPPYLXIEP-QHCPKHFHSA-N 478.593 2.513 0 40 JFAB COc1ccccc1NC(=O)CSc1nnc(CNC(=O)c2ccc(OC)c(OC)c2)n1C 687483 VMVDAOSVRMIXQQ-UHFFFAOYSA-N 471.539 2.502 0 40 JFAB O=C(O)[C@H](Cc1ccc(O)cc1)N(S(=O)(=O)Cc1ccccc1)S(=O)(=O)Cc1ccccc1 1677530 BGRYSJVSLGFAMK-QFIPXVFZSA-N 489.571 2.750 0 40 JFAB Cc1c(OCC(=O)NCC(=O)N2CC[C@]3(O)CCCC[C@@H]3C2)ccc2c3c(c(=O)oc12)CCCC3 2112012 OWIILKHOFHSHME-DNOBIOAJSA-N 482.577 2.629 0 40 JFAB biogenic O=C(O)CSc1nnc(Cc2nnc(SCC(=O)O)n2-c2ccccc2)n1-c1ccccc1 2680047 IXGBAMZOLFKMRQ-UHFFFAOYSA-N 482.547 2.792 0 40 JFAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)NCc1ccccc1Cl 3392953 VYNBTBKZHAWZDD-UHFFFAOYSA-N 450.944 2.988 0 40 JFAB NC(=O)c1cc(NC(=O)CSc2nnc(-c3cccs3)n2Cc2ccccc2)cc(C(N)=O)c1 3405630 KIGWZEYVWKWXED-UHFFFAOYSA-N 492.586 2.984 0 40 JFAB O=C(c1ccc(-c2nnco2)cc1)N1CCN(S(=O)(=O)c2ccccc2Br)CC1 8754539 SEQQRQGNQLNSLM-UHFFFAOYSA-N 477.340 2.646 0 40 JFAB CC(C)[C@@H](NC(=O)[C@H](C)NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)O 8790841 CMRHZPPVBJRKQQ-PKOBYXMFSA-N 475.586 2.685 0 40 JFAB biogenic COc1ccc(Oc2c(C)oc3cc(OCC(=O)N[C@H]4CCS(=O)(=O)C4)ccc3c2=O)cc1 9051997 WMJIWCVSAHCPNW-HNNXBMFYSA-N 473.503 2.584 0 40 JFAB CNC(=O)[C@@H]1CN(CC(=O)N2N=C(c3ccc(OC)cc3)C[C@H]2c2ccco2)c2ccccc2O1 9207731 UAUBNAZJEGCBPH-URXFXBBRSA-N 474.517 2.980 0 40 JFAB C[C@H](Sc1nnc(CC(=O)Nc2ccc(F)cc2)n1C)C(=O)Nc1ccc2c(c1)OCO2 9264079 SHNMIENSGLFLPB-LBPRGKRZSA-N 457.487 2.983 0 40 JFAB COc1ccc(OC)c(NC(=O)COC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccco2)c1 9335319 GZRDOWCUALMMBX-IBGZPJMESA-N 452.463 2.820 0 40 JFAB CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)[C@@H]12 9426258 DIPYURAAKXFSKI-GPINWOSQSA-N 473.787 2.624 0 40 JFAB CN(C[C@@H]1COc2ccccc2O1)C(=O)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1 9465377 ACFSSUCELBODGW-LJQANCHMSA-N 496.541 2.806 0 40 JFAB Cc1ccc(NC(=O)CN2CCCSc3ccccc32)cc1S(=O)(=O)N1CCOCC1 9470652 OGCMLRYZTIGCOR-UHFFFAOYSA-N 461.609 2.957 0 40 JFAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccc4c(c3)OC3(CCCC3)O4)c2)CC1 9494340 GVYJUUGBZBIMKK-UHFFFAOYSA-N 485.562 2.833 0 40 JFAB COc1cccc(/C=C/C(=O)OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)c1 9509937 VGRLQPPWTVAVCL-JXMROGBWSA-N 452.916 2.794 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)c2cc(F)ccc2Br)CC1 10096993 DTGOSXQGNVYWQE-UHFFFAOYSA-N 460.325 2.730 0 40 JFAB COC(=O)C1=C(C(=O)c2ccc(OC)c(OC)c2)[C@H](c2ccccc2Cl)n2nnnc2N1 10232344 AXISTTWJXXWNHC-SFHVURJKSA-N 455.858 2.669 0 40 JFAB CCn1c(CCC(=O)O[C@H](C)C(=O)N2C[C@@H](C)C[C@@H](C)C2)nc2cc(S(=O)(=O)N(C)C)ccc21 12548206 BOOQKNQQCXROTL-FGTMMUONSA-N 492.642 2.675 0 40 JFAB CCN(CC)S(=O)(=O)c1cccc(C(=O)NCC(=O)N2CC=C(c3ccccc3)CC2)c1 12915277 PBLOYLJITNZAOS-UHFFFAOYSA-N 455.580 2.763 0 40 JFAB CCn1cc(C(=O)NCC(=O)N[C@@H](C)Cc2c[nH]c3ccccc23)c(=O)c2cc3c(cc21)OCO3 13629378 LKGYJDFAUKNYRP-HNNXBMFYSA-N 474.517 2.709 0 40 JFAB CC[C@H](C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)N(c1cccc(Cl)c1)S(C)(=O)=O 13712411 VOYMBHWMIGVHEH-HXUWFJFHSA-N 494.013 2.958 0 40 JFAB CS(=O)(=O)c1ccc(NC(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)cc1 15525494 GTKNBNGDQACTIE-UHFFFAOYSA-N 463.515 2.524 0 40 JFAB COc1ccc(CNC(=O)C(=O)NC[C@@H](c2cccs2)S(=O)(=O)c2ccccc2)cc1 16953739 LSQVRBSLZWPJJN-FQEVSTJZSA-N 458.561 2.704 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccc(Br)cc3)CC2)s1 16965194 LLJUEXJWGRHTHF-UHFFFAOYSA-N 459.387 2.731 0 40 JFAB CCCCn1c(N)c(N(CC)C(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)c(=O)[nH]c1=O 21084379 WOFYSDQMDQWWKG-UHFFFAOYSA-N 491.548 2.501 0 40 JFAB CCOC(=O)C1CCN(C(=O)COc2ccc(Cl)cc2S(=O)(=O)N(CC)CC)CC1 22248855 VZFHIFWHHRIDTP-UHFFFAOYSA-N 460.980 2.551 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1F)c1ccc(Cl)cc1 23510978 WDALKMWVTOJGRC-UHFFFAOYSA-N 455.939 2.732 0 40 JFAB CCOc1ccc(N2C(=O)C[C@H](N(CCOC)CC(=O)Nc3cccc(C)c3C)C2=O)cc1 24829577 YVILENOKZIDTLV-QFIPXVFZSA-N 453.539 2.921 0 40 JFAB COc1cc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCCO4)C2=O)c(OC)cc1Cl 24992992 ISROOJBDBKAYBB-QFIPXVFZSA-N 475.885 2.534 0 40 JFAB COc1cccc(-c2csc(N3CCN(C(=S)NCCCN4CCOCC4)CC3)n2)c1 26416619 LYOXITGDZXIETK-UHFFFAOYSA-N 461.657 2.538 0 40 JFAB CCCn1c(N2CCN(C(=O)NC3CCCCC3)CC2)nc2cc3c(cc2c1=O)OCCO3 28555903 SBLYUASDEQDNJE-UHFFFAOYSA-N 455.559 2.742 0 40 JFAB CNS(=O)(=O)c1ccc(CCC(=O)Nc2ccc3nc(N4CCOCC4)sc3c2)cc1 29796471 WKUQPHBWBZRULW-UHFFFAOYSA-N 460.581 2.612 0 40 JFAB CC[C@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1 30848506 LFPSYTVCKXPKBY-SFHVURJKSA-N 452.504 2.651 0 40 JFAB C[C@H](C(=O)N1CCOCC1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)COc3ccccc3)[C@@H](C)[C@@H]2[C@H]1O 30883939 QADCHQVAOIJEPH-RAMVYFITSA-N 472.626 2.868 0 40 JFAB biogenic,in-vitro Cc1ccc(C)c(S(=O)(=O)NCCNC(=O)N2CCN(c3cccc(Cl)c3)CC2)c1 32803140 KGXPSWNUONTPOU-UHFFFAOYSA-N 450.992 2.767 0 40 JFAB COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)C[C@H](O)[C@]3(O)C(C)(C)OC(=O)CC[C@]3(C)[C@@H]1C2 35455488 ZVTVYIVILDSYIK-SLZRTLGMSA-N 460.523 2.601 0 40 JFAB biogenic,in-vitro CCOc1cc2c(cc1CNC(=O)c1ccc3c(c1)SC1=NS(=O)(=O)CCN13)O[C@@H](C)C2 39981636 XTLRJMLIQCKDGP-ZDUSSCGKSA-N 473.576 2.950 0 40 JFAB O=C(COc1ccc(Cl)cc1)N1CCN(C(=O)C2CCN(C(=O)c3ccco3)CC2)CC1 48299846 FJOWTTOCIDVVQF-UHFFFAOYSA-N 459.930 2.535 0 40 JFAB COc1ccc(CNC(=O)COc2coc(CN3CCc4cc(OC)c(OC)cc4C3)cc2=O)cc1 49543220 DDTKWPMTVSPMHO-UHFFFAOYSA-N 494.544 2.919 0 40 JFAB biogenic COc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccccc3)nc2O)cc1OC 57511161 PAFGCXPAYZANRV-UHFFFAOYSA-N 461.521 2.763 0 40 JFAB COc1ccc(-c2noc(CN3N=N[C@@H]4C(=O)N(c5ccc6c(c5)CCC6)C(=O)[C@H]43)n2)cc1OC 101262530 DCRZDHYDOCHPFL-SFTDATJTSA-N 474.477 2.736 0 40 JFAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 222400309 XGPPCCKBYYAAFC-BDTNDASRSA-N 453.583 2.968 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 223178029 NCKLUQMPQQKOMI-IBGZPJMESA-N 487.956 2.938 0 40 JFAB COc1ccccc1OCCNC(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O 223868725 AVQSNGSWUOWCGP-UHFFFAOYSA-N 471.373 2.727 0 40 JFAB CC(=O)N[C@H]1C[C@@H](C(=O)N(C)C)N(CC(=O)NCc2ccc3[nH]c(C)c(C)c3c2)[C@H]1c1ccccc1 257243107 IFMQVOUAXMILAF-KLJDGLGGSA-N 489.620 2.809 0 40 JFAB CN1CCN(C(=O)C[C@]2(COc3cccc(Cl)c3)CCCN(C(=O)c3ccn(C)n3)C2)CC1 257328682 XGRSTGVRLGYTFZ-XMMPIXPASA-N 474.005 2.539 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCCCN1CCC[C@H](C)C1 260796108 UUSKWHGUOCDWKJ-IBGZPJMESA-N 451.633 2.651 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N2C[C@H](C(=O)NCc3ccccc3)Oc3ccccc32)cc1 260825446 GFILYWWKDUZRSD-XMMPIXPASA-N 493.585 2.726 0 40 JFAB COc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O 260923973 UTXIFADGQWQNLC-HXUWFJFHSA-N 489.638 2.693 0 40 JFAB Cc1ccc(C)c(NC(=O)COc2ccc(N3C[C@H](C(=O)NC[C@H]4CCCO4)CC3=O)cc2)c1 408615830 SRXXDYYEZUNXPI-DENIHFKCSA-N 465.550 2.969 0 40 JFAB COCCCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Cl)cc3)cc2)C1 408616108 VXIVBRONDYLACT-MRXNPFEDSA-N 459.930 2.863 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc4c(c3)OCCO4)c(=O)n2[C@H]1c1ccc(C)cc1 408832952 SHEGHAZSTYCEMV-CVGPFBNFSA-N 476.554 2.878 0 40 JFAB O[C@H]1CN(Cc2cccc(OCCN3CCCCC3)c2)C[C@@H]1N1CCN(c2ccccc2)CC1 2037924047 ZPFGEPZRPRSSHZ-NSOVKSMOSA-N 464.654 2.919 0 40 JFAB COc1ccc(CCNC(=O)[C@H]2CS[C@H]3c4ccc(OC)c(OC)c4C(=O)N23)cc1OC 2118611 RBJKEYOFNZPJRW-CMJOXMDJSA-N 458.536 2.650 0 40 JFAB biogenic COc1cc(OC)cc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4COCC4(C)C)cc3)o2)c1 2723537 SEEHJXCKHYLTOE-UHFFFAOYSA-N 488.522 2.763 0 40 JFAB COc1ccc(CN(CC(=O)NCc2ccco2)C(=O)CCC(=O)Nc2ccccn2)cc1 4092975 KATRJGUCNVPRRP-UHFFFAOYSA-N 450.495 2.747 0 40 JFAB CC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(CCCOc1cccc(C)c1)c1ccccc12 8843695 CJYZYNZHJBYICS-HSZRJFAPSA-N 452.536 2.966 0 40 JFAB O=C(Nc1cc(Cl)ccc1N1CCOCC1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 9464915 CVRPMFLCASFMGR-UHFFFAOYSA-N 483.949 2.589 0 40 JFAB COc1ccc(OC)c2sc(N(CCN(C)C)C(=O)c3ccccc3S(C)(=O)=O)nc12 9707982 XQKGKFXIMULHTK-UHFFFAOYSA-N 463.581 2.925 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOC23CCN(S(=O)(=O)c2c(C)cc(C)cc2C)CC3)cc1 9708492 PUIQADDAXMZCKB-UHFFFAOYSA-N 494.635 2.822 0 40 JFAB O=S(=O)(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cccc(Cl)c1Cl 9714860 KDKWFCCTQSHBBG-UHFFFAOYSA-N 451.353 2.815 0 40 JFAB Cc1cc(C(=O)CSc2nnc(CN3CCCCC3)o2)c(C)n1[C@H]1CCS(=O)(=O)C1 9872626 OFLHDDKVWVOZAA-INIZCTEOSA-N 452.602 2.808 0 40 JFAB CN(C)S(=O)(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Br)s1 10543692 IGVZXHBUMCTDAL-UHFFFAOYSA-N 451.389 2.512 0 40 JFAB Cc1ccccc1NC(=O)CNc1cc(S(=O)(=O)N2CCOCC2)ccc1NC[C@@H]1CCCO1 12549077 FRGPDNNTXYBWQK-IBGZPJMESA-N 488.610 2.657 0 40 JFAB CSCC[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)NCc1ccc(Cn2cccn2)cc1 12625648 ICUFKIUWNOJYQJ-HXUWFJFHSA-N 476.599 2.787 0 40 JFAB O=C(COC(=O)CNS(=O)(=O)c1ccccc1)Nc1cc(-c2ccccc2)nn1-c1ccccc1 12639899 OYFXPUVEBGPXGL-UHFFFAOYSA-N 490.541 3.000 0 40 JFAB NS(=O)(=O)c1cccc(NC(=O)c2ccc(NC(=O)CSc3nnc(C4CC4)o3)cc2)c1 12811971 KQXITMVWRJDAEJ-UHFFFAOYSA-N 473.536 2.578 0 40 JFAB COCCn1nnnc1[C@@H](c1cc(OC)ccc1OC)N1CCN(c2nc3ccccc3s2)CC1 13496409 LYXIEOVZPMVAPN-JOCHJYFZSA-N 495.609 2.858 0 40 JFAB COc1ccc(OC)c(NC(=O)[C@H]2C[C@H]([C@H](C)O)N[C@]23C(=O)Nc2c(Cl)cc(C)cc23)c1 13609435 OGUNXSMESNSKAI-VZXQIFKDSA-N 459.930 2.811 0 40 JFAB COc1ccccc1N1CCN(C(=O)COc2ccc3nc4n(c(=O)c3c2)CCCCC4)CC1 13692451 ZCAUCCOIKZDEKF-UHFFFAOYSA-N 462.550 2.859 0 40 JFAB NC(=O)CNC(=O)c1cc(-c2ccc3c(c2)OCO3)nc2c1cnn2Cc1ccc(Cl)cc1 14180260 LMJDHGWZAAPRQX-UHFFFAOYSA-N 463.881 2.744 0 40 JFAB O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1 15195879 AUGUGSPBKZOHPW-UHFFFAOYSA-N 497.539 2.684 0 40 JFAB COc1c(I)cc(CSC[C@H](N)C(=O)O)cc1I 17301133 ZRYYPTCFMQMBIC-VIFPVBQESA-N 493.104 2.550 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3ccccc3OC)CC2)NC(=O)N[C@@H]1c1ccccc1 20283433 POMBZGOAYUWIPI-HSZRJFAPSA-N 450.539 2.689 0 40 JFAB CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCC(=O)c2ccc(F)c(F)c2)c1 20866276 DFSOKEHGYUBEJF-UHFFFAOYSA-N 452.479 2.855 0 40 JFAB O=C(Nc1cccc(S(=O)(=O)NC2CC2)c1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 22472482 PBYTXIIURGCSNA-OAHLLOKOSA-N 498.026 2.820 0 40 JFAB CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)Nc3ccccc3)CC2)cc1 23078155 WDGWOIYFCVLQLN-QGZVFWFLSA-N 458.536 2.860 0 40 JFAB CCN(CC)C1=NC(=O)[C@H](CC(=O)Nc2cccc(C(=O)Nc3cccc(C(=O)NC)c3)c2)S1 23320583 MMYPAEICSSKXSF-IBGZPJMESA-N 481.578 2.967 0 40 JFAB CCOc1ccccc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(C[C@H]1CCCO1)C2=O 24488386 HGXBLFGXFPQXPT-MRXNPFEDSA-N 452.463 2.656 0 40 JFAB COc1cccc(NC(=O)CN(C)C(=O)COC(=O)[C@@H](NC(=O)c2ccccc2)c2ccccc2)c1 26286262 BIQDCGAUUCXQME-VWLOTQADSA-N 489.528 2.807 0 40 JFAB CCC(CC)[C@@H](CNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(C)s2)C1)N1CCOCC1 30943940 QEIYCEIKHYZWHJ-WOJBJXKFSA-N 471.689 2.710 0 40 JFAB COc1cc2c(cc1OC)-c1c(c(C(=O)N[C@@H]3CCS(=O)(=O)C3)nn1-c1ccccc1F)C2 32071979 JYBXMMVJQMLTTF-CQSZACIVSA-N 471.510 2.517 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCN([C@@H](C(=O)O)c3c[nH]c4cc(F)ccc34)CC2)cc1 32090213 RLQBIPPAKYKAJR-OAQYLSRUSA-N 461.515 2.838 0 40 JFAB COc1ccc([C@@H](CNC(=O)c2ccccc2S[C@H]2CCS(=O)(=O)C2)N2CCOCC2)cc1 32820482 UCZUIVQKLLSCND-RBBKRZOGSA-N 490.647 2.778 0 40 JFAB COC(=O)[C@@H](c1ccccc1Cl)N1CCN(C(=O)CCNC(=O)c2cccc(C)c2)CC1 32882058 QZODVCNHVHUCQV-JOCHJYFZSA-N 457.958 2.827 0 40 JFAB COc1cn(-c2ccccc2)nc1C(=O)Nc1ccc(S(=O)(=O)N[C@H]2CN3CCC2CC3)cc1 32926600 ZHBJOQPZGHAVLU-NRFANRHFSA-N 481.578 2.506 0 40 JFAB CC(C)(C)c1ccc(S(=O)(=O)N2CCC(C(=O)NCC(C)(C)N3CCOCC3)CC2)cc1 32971763 JIQHHOZPBUXDJV-UHFFFAOYSA-N 465.660 2.612 0 40 JFAB CCOC(=O)c1ccc(S(=O)(=O)N2CCC3(CC2)N=C(c2ccc(Cl)cc2)C(=O)N3)cc1 35445339 WPZSBDDPFWQEPH-UHFFFAOYSA-N 475.954 2.617 0 40 JFAB Cc1c(Cl)ccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@H]2CCCN21 35844031 NFPIGKHDJZHKST-RSOWOLOUSA-N 465.893 2.808 0 40 JFAB CCOC(=O)c1ccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)c(Cl)c1 38754658 FRBHKEGECLOERB-UHFFFAOYSA-N 457.911 2.907 0 40 JFAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)N(C)C)C3)cc2)cc1C 44883263 KILMKSIIZKLGPM-GOSISDBHSA-N 494.639 2.561 0 40 JFAB Cc1ccc([C@H](O)CNC(=O)C(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2cccs2)CCC3)o1 49522153 FABZQVBYEIDMOD-GOSISDBHSA-N 489.575 2.579 0 40 JFAB COc1ccc(C[C@@H](NCc2nc3ccccc3c(=O)n2CC(N)=O)c2ccc(OC)cc2)cc1 49597300 FNLQURBLTCKJFH-XMMPIXPASA-N 472.545 2.973 0 40 JFAB COc1ccccc1NC(=O)Cn1nc2n(Cc3ccccc3)c(=O)c3ccccc3n2c1=O 64580732 ZPMCLFSRUNMKFE-UHFFFAOYSA-N 455.474 2.507 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCC[C@@H](C(=O)NCCCc2nc(-c3ccncc3)cs2)C1 69351508 QBGPXMDUFDNYPW-GOSISDBHSA-N 489.623 2.960 0 40 JFAB CC(C)C[C@H](CNC(=O)N[C@@H](CN(C)C1CCN(C)CC1)c1ccccc1)N1CCOCC1 71846866 LQQLSICXMIIJOV-RPBOFIJWSA-N 459.679 2.800 0 40 JFAB CCOC(=O)/C=c1\s/c(=C/c2ccc(SC)cc2)c(=O)n1Cc1ccc(C(=O)OC)cc1 96794332 NGUFOMSKACFJKK-NAWSQEDCSA-N 469.584 2.639 0 40 JFAB O=C1[C@@H]2[C@@H](C(=O)N1Cc1ccccc1)[C@@H]1C=C[C@H]2[C@H]2[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@H]12 100564977 WKAQMCNXOCFNKJ-GENBFPHSSA-N 452.510 2.651 0 40 JFAB CSCC[C@@H](C(=O)NCc1ccc(N2CCCC2=O)cc1)N1C(=O)[C@H]2CCCC[C@@H]2C1=O 102873944 HHEBYNDLNMDKTK-UFYCRDLUSA-N 457.596 2.727 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(C)(=O)=O 223696646 UCRQRWCCJWGYDG-MRXNPFEDSA-N 451.976 2.659 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 224643434 SMFHTSWUXLMACM-IBGZPJMESA-N 459.612 2.959 0 40 JFAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 225226871 VZTXSWSUCOUMLF-ZWKOTPCHSA-N 493.601 2.932 0 40 JFAB C[C@H](C(=O)N(C)Cc1nc(-c2ccccc2)no1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 225596217 JROWARJCBDCQRH-CYBMUJFWSA-N 450.467 2.828 0 40 JFAB Cc1ccc2nc(O)c(CN(CCCO)[C@H](c3nnnn3C[C@H]3CCCO3)C(C)C)cc2c1 253500405 KJZBLCAHNHMBSH-IRLDBZIGSA-N 454.575 2.996 0 40 JFAB Cc1ccnn1CCC(=O)N1CC[C@H](Oc2ccc(Cl)cc2)[C@@H](CC(=O)N2CCOCC2)C1 257251994 JTDWIMFMURQIQE-UGKGYDQZSA-N 474.989 2.780 0 40 JFAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(c3ccccc3)CC2)cc1Cl 408618965 HEDWUENXHWFMCR-INIZCTEOSA-N 451.976 2.754 0 40 JFAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc4c(c3)OCO4)cc2)cc1 409378676 RLCYHZMMBYOEIV-UHFFFAOYSA-N 470.503 2.920 0 40 JFAB COc1ccc(CN2CCOC[C@@](O)(COc3ccc(Cl)cc3)C2)cc1OCCn1cnnc1 585273352 CHFTYUBEGYHGDN-XMMPIXPASA-N 488.972 2.661 0 40 JFAB CC(C)Cc1cc(C(=O)N2CC[C@H]3NC(=O)COc4ccccc4CC=CC[C@H]3C2)nc(O)n1 2037818679 KQPRPTOAVUUQBZ-PZJWPPBQSA-N 464.566 2.909 0 40 JFAB CCNC(=O)NC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1-c1ccc(OC)c(OC)c1 3521756 JVCJQDSFZOSLKV-ZDUSSCGKSA-N 456.524 2.729 0 40 JFAB CCOC(=O)[C@@H](CCc1ccccc1)N[C@H](C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1 3872227 WOUOLAUOZXOLJQ-WZONZLPQSA-N 452.551 2.610 0 40 JFAB O=C(COC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N[C@@H]1CCCc2ccccc21 4165373 LXSOKMDNOLWKOR-YLJYHZDGSA-N 450.491 2.548 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)Oc2ccccc2N2C(=O)[C@H]3[C@H]4CC[C@H](C4)[C@H]3C2=O)cc1 8450232 PSQRZRQDLYOJMP-RWFYYTQISA-N 454.504 2.948 0 40 JFAB COc1cc(CN(C(=O)c2cc3ccccc3oc2=O)[C@H]2CCS(=O)(=O)C2)cc(OC)c1OC 8612561 KOOWGVZPZOXSSM-KRWDZBQOSA-N 487.530 2.648 0 40 JFAB CCN(CC)C(=O)c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccc(OC)cc3)C2=O)cc1 8709046 NZOQUTFENUISQH-XMMPIXPASA-N 452.511 2.583 0 40 JFAB CC1(C)Cc2nc3nc(SCC(=O)Nc4nnco4)n(-c4ccccc4)c(=O)c3cc2CO1 9209432 RHSNHBMENMBCOG-UHFFFAOYSA-N 464.507 2.746 0 40 JFAB CCOc1ccc(C(=O)Nc2nnc(SCC(=O)N3CCOCC3)s2)cc1OCC 9391032 GIOVMUOIABZNLJ-UHFFFAOYSA-N 452.558 2.539 0 40 JFAB O=C(c1cc(Cl)c2c(c1)OCCCO2)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 9609625 CJPZWGJCCJMUOA-UHFFFAOYSA-N 460.943 2.529 0 40 JFAB CCn1c(S[C@@H](C)C(=O)NCc2ccccc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9645401 ISLBCJAKGLZFJY-KRWDZBQOSA-N 488.635 2.874 0 40 JFAB CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1OS(=O)(=O)c1cc(OC)ccc1OC 9761632 LYDFGEZPBJJKGC-UHFFFAOYSA-N 474.491 2.503 0 40 JFAB C[C@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)C1=O 9877060 ZGHIZKUUOGSJGF-JOCHJYFZSA-N 475.954 2.702 0 40 JFAB O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCC(NS(=O)(=O)c2ccccc2)CC1)c1ccco1 11154882 QEOPPHGIJCDRNE-QFIPXVFZSA-N 481.574 2.590 0 40 JFAB Cc1ccc(S(=O)(=O)c2cnc(SCC(=O)NCc3ccccc3)[nH]c2=O)cc1Cl 12415085 PBLFWNMNENPLPZ-UHFFFAOYSA-N 463.968 2.973 0 40 JFAB Cc1ccc(NC(=O)COc2ccc(Br)cc2F)cc1S(=O)(=O)N1CCOCC1 12549486 BPQJCJBHEUFOJX-UHFFFAOYSA-N 487.347 2.935 0 40 JFAB CN(C)S(=O)(=O)c1ccc(S(=O)(=O)Nc2ccccc2C(=O)OCC(=O)C(C)(C)C)cc1 12561060 AFEQNCUFLXKVEX-UHFFFAOYSA-N 482.580 2.510 0 40 JFAB CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N(C)Cc1c(Cl)nc2sccn12 12771553 NZWJNPNQKAQPDO-KRWDZBQOSA-N 499.014 2.782 0 40 JFAB COc1cc([C@@H]2CN3C(=O)CN(CCO)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)ccc1OC(C)C 12876554 DUVCCHFHFOJXBJ-PPHZAIPVSA-N 477.561 2.988 0 40 JFAB biogenic COCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12 12887118 JJECKJHHZMPJDQ-LSQMVHIFSA-N 488.588 2.931 0 40 JFAB biogenic COc1cc(-c2nnc(SCC(=O)Nc3sccc3C(N)=O)o2)cc(OC)c1OC 13134295 UYMNLJHFXFKQRJ-UHFFFAOYSA-N 450.498 2.654 0 40 JFAB COc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c(OC)c1 13142000 LFXVONUVQDVYQX-UHFFFAOYSA-N 462.524 2.674 0 40 JFAB CC(C)[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)NCc1ccc(F)cc1 13609694 AWFSRPHFOAIIOC-QFIPXVFZSA-N 475.586 2.684 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCO[C@H](c4ccccc4)C3)CC2)cc1 13687374 UJCODPDLQZVDED-QHCPKHFHSA-N 471.579 2.646 0 40 JFAB COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3Cl)c(=O)n2[C@@H]1c1cnn(C)c1C 13959699 ZRSYLDCJRIOMKD-ROBMAMTRSA-N 477.373 2.757 0 40 JFAB CC[C@H](C)N1C(=O)[C@@H]2[C@@H](CCSC)N[C@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O 16022045 HCIOYYUACOXVCD-KXBZBNQCSA-N 466.401 2.721 0 40 JFAB COc1ccc(CCN(C(=O)/C=C/C(=O)O)[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2=O)cc1 18121906 IIPALEPCEMQCAS-VYENPZKTSA-N 456.882 2.693 0 40 JFAB COc1ccc(C)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc(C(N)=O)cc1 20007224 WBWZUIOXJJLIIE-HXUWFJFHSA-N 467.547 2.631 0 40 JFAB Cn1cc2c(n1)c(=O)n(Cc1ccc(F)cc1)c(=O)n2CC(=O)N1CCC(Cc2ccccc2)CC1 21713893 BYYQRJDEXCCLFU-UHFFFAOYSA-N 489.551 2.565 0 40 JFAB COc1cc([C@H](c2sc3ncnn3c2O)N2CCN(C(=O)c3ccco3)CC2)cc(OC)c1OC 22610025 GZOWTIPTMJJUKE-GOSISDBHSA-N 499.549 2.663 0 40 JFAB C1CCCCNCCNCCNCCCCCCCCCNCCNCCNCCCC1 22927759 XPJWUXJNNWSJTH-UHFFFAOYSA-N 454.792 2.999 0 40 JFAB in-vitro CCN(C(=O)COC(=O)CN(C)S(=O)(=O)c1ccc(C(C)=O)cc1)c1nc2ccccc2s1 22977652 CEHXYRCIYFKTIU-UHFFFAOYSA-N 489.575 2.716 0 40 JFAB CSc1cccc(N2C[C@H](C(=O)NC3CCN(CC(=O)Nc4ccccc4)CC3)CC2=O)c1 25523270 DWEXZECAUAHLMQ-GOSISDBHSA-N 466.607 2.981 0 40 JFAB C[C@@H](NC(=O)CN1C(=O)N[C@@](C)(c2ccc3ccccc3c2)C1=O)c1ccc2c(c1)NC(=O)CO2 32815085 BOHCYCNHESFUQX-WZQKQDCOSA-N 472.501 2.815 0 40 JFAB COc1ccc(C(=O)OCc2nc(-c3ccc(C)c(F)c3)no2)cc1S(=O)(=O)NC1CC1 32898930 AWJLFAKGANXBSX-UHFFFAOYSA-N 461.471 2.990 0 40 JFAB O=C(O)CN1C(=O)COc2ccc(S(=O)(=O)Nc3ccc(-c4ccccc4)cc3C(=O)O)cc21 32926289 BZPCMNAZEOFZGM-UHFFFAOYSA-N 482.470 2.663 0 40 JFAB NC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1 38773222 TYVOPLASFKHHDO-UHFFFAOYSA-N 480.384 2.729 0 40 JFAB CSc1ccc(-c2ccc(=O)n(CC(=O)c3ccc4c(c3)CCN4S(C)(=O)=O)n2)cc1 44890893 ZOAZUMVPPXPSBF-UHFFFAOYSA-N 455.561 2.837 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC 59418395 ZVOOFFAKPQULQL-QCHPHUCNSA-N 494.569 2.824 0 40 JFAB CNC(=O)c1ccc(CN(C)C(=O)C2=NN(c3ccccc3)[C@H](C(=O)OC(C)(C)C)C2)cc1 95947717 AIMDBIICVBDFAY-NRFANRHFSA-N 450.539 2.981 0 40 JFAB COC(=O)C[C@@H](c1cc2cc(OC)ccc2[nH]c1=O)c1c(O)nc2ccc(Cl)cn2c1=O 96115142 XOPBYBZBGMTRHF-AWEZNQCLSA-N 455.854 2.599 0 40 JFAB biogenic Cc1ccc2nc(COC(=O)/C(=C\c3ccco3)n3nnnc3-c3ccccc3)cc(=O)n2c1 96863358 YVYKUFXILZNEOW-DEDYPNTBSA-N 454.446 2.991 0 40 JFAB COc1ccc(C(=O)NCCc2nnc(SCC(=O)Nc3ccccc3OC)n2C)cc1 108265641 IMVAOWUPWHDWCA-UHFFFAOYSA-N 455.540 2.536 0 40 JFAB O=C(O)CCCN1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5ccc(F)cc5)[C@H]34)[C@@H]2C1=O 217613004 PTVVBLNROMZEGB-IAKHHDKESA-N 488.562 2.914 0 40 JFAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)CCCc2ccccc2)CC1)c1ccc(S(C)(=O)=O)cc1 223859812 MPJFDIWSLHTENA-LJQANCHMSA-N 492.663 2.942 0 40 JFAB COc1ccc(OC[C@@H](C)NS(=O)(=O)c2nnc(NC(=O)c3ccccc3C)s2)cc1 224262515 JNYJXAIESXALIU-CQSZACIVSA-N 462.553 2.853 0 40 JFAB CC[C@@H](C(=O)NCc1ccc(CN2CCOCC2)cc1)N(c1ccc(C)cc1)S(C)(=O)=O 224567860 OTJSNDRTNXJVIO-QHCPKHFHSA-N 459.612 2.688 0 40 JFAB CCn1c(=O)sc2cc(NC(=O)[C@H]3CN(S(C)(=O)=O)c4cc(Cl)ccc4O3)ccc21 225108999 RUGWBYYPASHGGU-MRXNPFEDSA-N 467.956 2.902 0 40 JFAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 225125135 IIWUNBYORFITSL-RTBURBONSA-N 485.606 2.862 0 40 JFAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)NCCSc1ncn[nH]1 226002499 PVBRAVCUTLHEJL-UHFFFAOYSA-N 465.988 2.558 0 40 JFAB O=C(Nc1ccccc1F)[C@@H]1[C@H]2C=C[C@]3(O2)[C@@H](C(=O)NC2CCCCC2)N(c2cccnc2)C(=O)[C@H]13 245230395 QPDUKYBTNFQFEO-GWQOTCSHSA-N 490.535 2.963 0 40 JFAB CC(C)C[C@H](C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O 245237654 PMKLVQXYRMQLLJ-NJDAHSKKSA-N 495.576 2.958 0 40 JFAB CNC(=O)c1cc(C)nc(C2(C)CCN(C(=O)C3(c4cccc(F)c4)CCOCC3)CC2)n1 257248013 JBRLHEKPFFMEPO-UHFFFAOYSA-N 454.546 2.912 0 40 JFAB Cc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)ncc1C(=O)N(CC(=O)O)Cc1ccccc1 257327954 XDMXVSMWUAZIDE-UHFFFAOYSA-N 469.542 2.569 0 40 JFAB Cc1cccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NC[C@@H]4CCCO4)CC3=O)cc2)c1 408615065 LMIGOGYXFMHVNR-GCJKJVERSA-N 451.523 2.661 0 40 JFAB CCc1cc(Br)ccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2)C1 408656758 OFUKYVCLCKDZHY-MRXNPFEDSA-N 488.338 2.687 0 40 JFAB O=C(CN1C(=O)c2ccc(C(=O)OCC(=O)c3ccccc3)cc2C1=O)OCC(=O)c1ccccc1 409179113 NEAZRKMOCBQDEC-UHFFFAOYSA-N 485.448 2.748 0 40 JFAB COCCN(CC(=O)Nc1ccc(C)cc1)S(=O)(=O)c1ccc([S@](=O)(O)=NC2CC2)cc1 409415975 MGZBJZJRAKNDSC-UHFFFAOYSA-N 481.596 2.733 0 40 JFAB COc1ccc(CN2CC[C@H](O)[C@@](O)(COc3cccc(C)c3)C2)cc1OCCn1cc(C)cn1 585281374 IVWMMUOMKHDWGZ-SVBPBHIXSA-N 481.593 2.964 0 40 JFAB CCN1CCN(CCC(=O)N2CCC3(CC=CCCOc4ccccc4C(=O)NC3)CC2)CC1 2037843816 KBGBTIHZCFMTKO-UHFFFAOYSA-N 468.642 2.782 0 40 JFAB CN1CCN(C(=O)C[C@@]2(COc3cccc(Cl)c3)CN(C(=O)Cc3cccs3)CCO2)CC1 2037905339 JYHYHGRZRDVRAQ-DEOSSOPVSA-N 492.041 2.785 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1 678367 DIDUBECVQDPBOQ-FNGUVFISSA-N 450.516 2.513 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1C 1347657 QLEPPTZBEWIJNH-UHFFFAOYSA-N 478.514 2.718 0 40 JFAB aggregator CCOc1ccc(-n2c(C)c(C)n3c4c(=O)n(CCN5CCCCC5)c(=O)n(C)c4nc23)cc1 2223916 LVEAZPQYUFBQKQ-UHFFFAOYSA-N 464.570 2.640 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)cc1 3017716 PDRDLNXYSGWGTL-UHFFFAOYSA-N 488.653 2.580 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC(=S)N(Cc1ccccc1)C(C)C 3295221 LFLINUFLVSOHSV-UHFFFAOYSA-N 475.636 2.941 0 40 JFAB O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)NCCN1C(=O)CSC1=O 3353358 NNTVQWJUZMEKSF-UHFFFAOYSA-N 459.578 2.900 0 40 JFAB COC(=O)c1cccc(S(=O)(=O)N2CCC(NC(=O)NC34CC5CC(CC(C5)C3)C4)CC2)c1 4388733 FHQOLGFWFMLSSG-UHFFFAOYSA-N 475.611 2.894 0 40 JFAB CCCCN1C(=O)[C@H]2[C@H](CCSC)N[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O 8971751 YUKOQZBTSJQSDD-ZKNHNOBHSA-N 466.401 2.723 0 40 JFAB COc1ccccc1C(=O)N[C@H](CCSC)C(=O)N1CCN(c2ccccc2OC)CC1 9120557 XEJFFEXPYFWIDW-LJQANCHMSA-N 457.596 2.904 0 40 JFAB C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CCN3C(=O)c4ccccc4C3=O)cc2)C1 9376774 LYXZOXMMFLOKTD-INIZCTEOSA-N 455.536 2.732 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cc1ccc(Br)cc1 9396744 QYLAFMLURFREKK-UHFFFAOYSA-N 469.357 2.660 0 40 JFAB Cc1ccc(N(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]2C=CS(=O)(=O)C2)cc1Cl 9415727 IDGYRKLRPANFLQ-QGZVFWFLSA-N 468.984 2.856 0 40 JFAB Cc1ccc2c(COC(=O)c3ccc(F)c(S(=O)(=O)N4CCOCC4)c3)cc(=O)oc2c1 9632501 KXWRHBFOVLQCGM-UHFFFAOYSA-N 461.467 2.618 0 40 JFAB COC(=O)c1sc(S(=O)(=O)N(C)Cc2cc(OC)c(OC)cc2C)c(C(=O)OC)c1C 9641788 FHDZVVILKATFIQ-UHFFFAOYSA-N 471.553 2.776 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H](C)Oc3ccc(Br)cc3)CC2)cc1 9748565 RSPYBRYRKZBTDB-HNNXBMFYSA-N 483.384 2.758 0 40 JFAB O=C(CSc1nnnn1-c1ccc(Cl)cc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 9793031 PEWSLBFZSDXBJL-UHFFFAOYSA-N 478.987 2.831 0 40 JFAB Cc1ccc(Oc2ccc(Cl)cc2NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1 9803620 AFRXGELBRWULFN-UHFFFAOYSA-N 453.886 2.827 0 40 JFAB Cc1[nH]c2ccccc2c1C(=O)C(=O)N1CCN(c2ncnc3c2nnn3Cc2ccccc2)CC1 9851824 PUNQJVXEWUNFCR-UHFFFAOYSA-N 480.532 2.591 0 40 JFAB CC[C@H](C(=O)N1CCC(NS(=O)(=O)c2ccccc2)CC1)n1nnc(-c2ccc(Cl)cc2)n1 11166256 JJRSLTLYNFEZEP-HXUWFJFHSA-N 489.001 2.914 0 40 JFAB CC(=O)c1ccc(NC(=O)Cn2nc(-c3ccco3)c3sc(N4CCOCC4)nc3c2=O)cc1 11666303 LSRSRPDNDZGPIE-UHFFFAOYSA-N 479.518 2.791 0 40 JFAB CCn1c(=O)n(CCC(=O)OCC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)c2ccccc21 11705468 YJVTXGMLJSSHCE-UHFFFAOYSA-N 478.549 2.634 0 40 JFAB CCn1c(CCC(=O)NCc2cc(Cl)c3c(c2)OCCCO3)nc2cc(S(N)(=O)=O)ccc21 12603745 UXJZBCWSOAPKRG-UHFFFAOYSA-N 492.985 2.767 0 40 JFAB CCN(CC)S(=O)(=O)c1cc(NC(=O)CNc2cc(C(=O)OC)ccc2C(=O)OC)ccc1C 12608419 IVFWDJNZHFJTCG-UHFFFAOYSA-N 491.566 2.649 0 40 JFAB CCc1ccccc1-n1c(SCc2nn3c(=O)cc(C)nc3s2)nnc1N1CCOCC1 12645017 RKBDNNFEPKCQTD-UHFFFAOYSA-N 469.596 2.731 0 40 JFAB O=C(CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)Nc1ccc(Br)cc1 12778724 MZYSNXPTDJEPAL-UHFFFAOYSA-N 455.330 2.918 0 40 JFAB O=S(=O)(c1ccccc1C(F)(F)F)N1CCN(C[C@@H](O)COc2ccc(F)cc2)CC1 12805675 ORBLZELLBVPYGP-MRXNPFEDSA-N 462.465 2.591 0 40 JFAB O=C(NC1CC1)[C@@H](c1ccccc1)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1 12921497 JLULTEYYTYUHJI-HXUWFJFHSA-N 451.951 2.805 0 40 JFAB O=C(c1ccccc1Br)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 12981852 DCCJLHGPLVFACI-UHFFFAOYSA-N 481.368 2.757 0 40 JFAB COc1ccc([C@@H]2c3c(C)nn(C)c3NC(=O)[C@H]2NC(=O)c2ccc(OC)c(OC)c2)cc1F 13062978 WVLPTJNNJBTHOI-RTWAWAEBSA-N 468.485 2.776 0 40 JFAB CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 13495484 OFKDRUABGYQCHL-FPOVZHCZSA-N 468.558 2.518 0 40 JFAB CC(C)(C)c1ccc([C@@]2(C)NC(=O)N(CC(=O)N3CCN(C(=O)c4cccs4)CC3)C2=O)cc1 14167454 LGGLJVBRLGBLAV-RUZDIDTESA-N 482.606 2.797 0 40 JFAB CN(CC(=O)N1CCN(CC(=O)NC(C)(C)C)CC1)c1nc(-c2ccccc2)c2ccccc2n1 14230282 TVHNUUNENZMKAO-UHFFFAOYSA-N 474.609 2.792 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)o3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 14257333 MSNHETKJVMHXIZ-PRWBYUBPSA-N 468.531 2.717 0 40 JFAB COc1cc(C(=O)NC(=S)Nc2ccccc2N2CCN(C(C)=O)CC2)cc(OC)c1OC 14271680 BZFKVXXQSJRWDO-UHFFFAOYSA-N 472.567 2.508 0 40 JFAB COC(=O)CCn1c(S[C@H](C)C(=O)Nc2ccc3c(c2)OCCO3)nc2ccccc2c1=O 17181076 CYCNAIIILOMVBQ-CQSZACIVSA-N 469.519 2.850 0 40 JFAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NC(=O)COC(=O)c3ccc(F)cc3N)cc2)C1 18750500 JWYUSHNIFLYGNH-GJZGRUSLSA-N 463.531 2.870 0 40 JFAB Cc1ccc(S(=O)(=O)Cn2nnnc2CN2CCN(c3cc(Cl)ccc3C)CC2)cc1 19211244 SUIASRSLSHBOKI-UHFFFAOYSA-N 460.991 2.697 0 40 JFAB CCC(C)(C)NC(=O)[C@@H](c1ccccc1)N(CCN1CCOCC1)C(=O)Cn1nnc2ccccc21 19499498 HCPLMGHDMZFBQR-RUZDIDTESA-N 492.624 2.638 0 40 JFAB COc1ccc(OC)c(N2C(=O)/C(=C/NCCCN3CCOCC3)c3ccccc3C2=O)c1 20503395 NYHHYOZPNKAVPM-HEHNFIMWSA-N 451.523 2.544 0 40 JFAB CCN(CC(=O)Nc1sc2c(c1C(N)=O)CCC2)Cc1nc2cc(Cl)ccc2c(=O)[nH]1 23872954 WSIQYELCQHEQBH-UHFFFAOYSA-N 459.959 2.686 0 40 JFAB COc1cc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCCN2CCOCC2)ccc1O 24148034 VNOKEDWQEMFUNU-QFIPXVFZSA-N 468.481 2.914 0 40 JFAB Cc1nn(CC(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)c(C)c1S(=O)(=O)N(C)C 32741853 ZBWOISNCOLXDFP-UHFFFAOYSA-N 490.607 2.816 0 40 JFAB Cc1ccc(NC(=O)[C@@H](C)OC(=O)[C@@H](C)NS(=O)(=O)c2ccc3c(c2)OCCCO3)c(C)c1 32776121 BZZFTWWSMQGJLU-IAGOWNOFSA-N 476.551 2.702 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)CC2)cc1C 32863087 VGAGCXNGJFHQTD-GOSISDBHSA-N 459.568 2.852 0 40 JFAB COc1cc(/C=C/C(=O)OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc(OC)c1OC 39588659 WUWLYADDLFFCGM-RUDMXATFSA-N 458.486 2.757 0 40 JFAB COC(=O)CCCNC(=O)CCNC(=O)c1nc(SCc2ccc(C)cc2)ncc1Cl 41157092 UCIFONOVQGYIMC-UHFFFAOYSA-N 464.975 2.920 0 40 JFAB COc1ccc(F)cc1-c1csc(NC(=O)CCc2c(C)nc(N3CCOCC3)[nH]c2=O)n1 58413425 RLDQEBVQQOHBDW-UHFFFAOYSA-N 473.530 2.757 0 40 JFAB O=C(Cn1c(=O)n(CCc2cccs2)c(=O)c2ccccc21)N1CCN(c2ccc(F)cc2)CC1 67689509 XMVJTIJUQUBUMZ-UHFFFAOYSA-N 492.576 2.955 0 40 JFAB COc1cc(/C=C2/SC(=O)NC2=O)ccc1OS(=O)(=O)c1ccc2c(c1)OCCCO2 96191222 PNWYHQWUWBFLRT-VCHYOVAHSA-N 463.489 2.948 0 40 JFAB CCOC(=O)c1ccc(NC(=O)NC2C[C@H]3CC[C@H](C2)N3Cc2nnnn2Cc2ccco2)cc1 100434054 AGIDUZMUWQLWDE-WOJBJXKFSA-N 479.541 2.808 0 40 JFAB O=C(NCCc1c[nH]c2ccccc12)[C@H]1[C@@H]2C=C[C@]3(CN(c4ccc5c(c4)OCO5)C(=O)[C@H]13)O2 100784940 TYISQZWULVEIOK-PETUGJSASA-N 457.486 2.542 0 40 JFAB COc1ccc(Cl)cc1N1C(=O)[C@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O 101342844 NPAYUIISMDEQGJ-HTIQSUCMSA-N 455.873 2.919 0 40 JFAB C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OC(=O)CCC(=O)N3CCC[C@H]3C(=O)O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4 106362035 FGGBGVLIXGEXDO-ACAPTOGESA-N 481.542 2.593 0 40 JFAB biogenic COc1ccc(C(=O)N[C@@H](CO)c2nnc(SCC(=O)Nc3ccc(C)c(C)c3)n2C)cc1 107809903 UOMCBNDSEWHIIP-IBGZPJMESA-N 469.567 2.635 0 40 JFAB Cc1cc(N(CC(=O)NCCOc2ccc(F)cc2)S(C)(=O)=O)ccc1Br 223869637 WOMKIKXWRILUOZ-UHFFFAOYSA-N 459.337 2.858 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 224107259 QDDXDHAVJUROCH-NRFANRHFSA-N 459.612 2.959 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O 224249919 QHGOPIJMRZMPSP-QHCPKHFHSA-N 487.622 2.907 0 40 JFAB CC[C@H](C(=O)Nc1nnc(SCC(=O)OC)s1)N(c1ccc(Cl)cc1)S(C)(=O)=O 224321220 DLZIWBSFVGTHTL-GFCCVEGCSA-N 479.005 2.640 0 40 JFAB O=C1CCCN1CCOc1ccccc1C(=O)N1CCOC[C@@H](Cc2cccc3[nH]ncc23)C1 257200901 AFHLIVQUXHLVNV-IBGZPJMESA-N 462.550 2.895 0 40 JFAB CC1(C)[C@H]2C[C@H]3Oc4c(ccc(O)c4C(=O)NCCOc4ccc(F)cc4)[C@H](O)[C@@]3(O)[C@@H]1C2 257246160 ISVDWKORAYQCJF-QXWZHPCSSA-N 457.498 2.932 0 40 JFAB O=C1CCCN1CCCOc1ccc(CN2CC[C@@](O)(CN3CCN(c4ccccc4)CC3)C2)cc1 257247417 IYYPJGHEKBSAER-GDLZYMKVSA-N 492.664 2.837 0 40 JFAB CN(C)c1ncc(-c2cccc(Cl)c2)c([C@H]2CCCCN2C(=O)CCN2C(=O)COCC2=O)n1 257273082 NFEDGXKSNKPHDY-LJQANCHMSA-N 485.972 2.692 0 40 JFAB COC(=O)c1cc(NS(=O)(=O)c2ccc(NC(=O)NCC(C)C)cc2)cc(C(=O)OC)c1 408584546 RCOXNTWAKHTLJB-UHFFFAOYSA-N 463.512 2.838 0 40 JFAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCCCn1ccnc1)c1ccc(C)cc1 408621464 NEMQLYMYJVCEHU-UHFFFAOYSA-N 456.568 2.910 0 40 JFAB Cc1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)cc3C)CC2=O)cc1 408650089 AMZVXBKBQTXJBM-INIZCTEOSA-N 488.338 2.741 0 40 JFAB COc1cc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccncc4)c(=O)n32)ccc1O 408814915 GTWWHCJPDGIHDB-IGSWSUAKSA-N 498.564 2.983 0 40 JFAB COC(=O)C1=C(C)N=c2s/c(=C\c3cccc(O)c3)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC 408944636 NAWSXFKFNYGBRJ-JZVSFUAJSA-N 470.934 2.776 0 40 JFAB CCc1cc2c(=O)n(CC(=O)N3CCN(C)CCCN(C(C)=O)c4ccccc4C3)cnc2s1 643557542 PLZMWMQKVJEEBY-UHFFFAOYSA-N 481.622 2.738 0 40 JFAB Cc1nccn1CCN(C)C(=O)CN1CCC2(CCCCc3ccccc3OCCNC2=O)CC1 643558151 DWBMAJHKVDBBHW-UHFFFAOYSA-N 481.641 2.654 0 40 JFAB COC(=O)CN1C(=O)S/C(=C\c2cc(Cl)cc(I)c2O)C1=O 1018580 GRWWKTXPHJNDCR-OQFOIZHKSA-N 453.641 2.860 0 40 JFAB O=C1N(CCc2ccccc2)C(O)=N[C@]1(NS(=O)(=O)c1ccc(Cl)cc1)C(F)(F)F 2382567 OCCPPQMHZSUDSR-QGZVFWFLSA-N 461.849 2.876 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(N2C(=O)c3ccccc3C2=O)cc1 2686389 NJBRLLQPHTVYOK-UHFFFAOYSA-N 491.525 2.760 0 40 JFAB COc1ccccc1NC(=O)COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 3240287 FTRGUWDBWOGZDU-UHFFFAOYSA-N 451.456 2.868 0 40 JFAB CCOC(=O)C1CCN(C(=O)COc2ccc(N(C)S(=O)(=O)c3cccs3)cc2)CC1 4144780 BDHOWULKBUEXTG-UHFFFAOYSA-N 466.581 2.754 0 40 JFAB CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCC[C@H](C)C3)cc2c1 6196830 MZGCCTQYOFRAMY-BPXKWBHBSA-N 452.559 2.914 0 40 JFAB Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc4oc(=O)c5ncn(C)c5c4c3)CC2)c1 8594366 PFRRFXGUIZHYRV-UHFFFAOYSA-N 452.536 2.807 0 40 JFAB CCn1c(SCC(=O)NN2C(=O)N[C@](C)(CCc3ccccc3)C2=O)nnc1-c1ccco1 8746063 YFWRXACYHUDXKN-JOCHJYFZSA-N 468.539 2.625 0 40 JFAB Cc1ccc(C(=O)OCC(=O)Nc2ccccc2C(F)(F)F)cc1S(=O)(=O)N1CCOCC1 8829690 XDIKKSAWQKNCLC-UHFFFAOYSA-N 486.468 2.830 0 40 JFAB O=C(Cn1nnc(-c2cccc(C(F)(F)F)c2)n1)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 8966261 AFBGVSRTXFZJEO-GOSISDBHSA-N 479.484 2.575 0 40 JFAB CN(C)S(=O)(=O)c1ccc(C(=O)NCc2nnc(SCc3ccc(F)cc3)o2)cc1 9518680 BLQIKFQPBYYMNU-UHFFFAOYSA-N 450.517 2.681 0 40 JFAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COc1ccc2c(C)cc(=O)oc2c1C(C)=O 9544754 AFVLOXDIBJTMFA-UHFFFAOYSA-N 488.518 2.580 0 40 JFAB COc1ccc(C(=O)OCCN2C(=O)c3ccccc3C2=O)cc1S(=O)(=O)N1CCCC[C@H]1C 9582928 MUAQZMFXYZZEKO-MRXNPFEDSA-N 486.546 2.711 0 40 JFAB C[C@@H]1CCC[C@H](NC(=O)COC(=O)CCNS(=O)(=O)c2cccc(C(F)(F)F)c2)[C@@H]1C 9612438 SKLMEMUEYGVTPB-CPUCHLNUSA-N 464.506 2.858 0 40 JFAB O=C(Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2ncccc21)Nc1ccc2c(c1)OCCO2 9660683 BIAUNDQYAFRLCL-UHFFFAOYSA-N 478.892 2.670 0 40 JFAB Cc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nnc2N2CCOCC2)cc1 9788794 FYZPUKCPJVRQSD-UHFFFAOYSA-N 467.551 2.914 0 40 JFAB COc1ccc(N2C(=O)C[C@@H](NCCCN3CCN(c4cccc(Cl)c4)CC3)C2=O)cc1 9805591 VGTLVGOKNSTVHO-JOCHJYFZSA-N 456.974 2.782 0 40 JFAB Cc1nc2ccc(C(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)OCCCO5)CC3)cc2nc1C 9831979 QVUVVUOKNCZZPB-UHFFFAOYSA-N 482.562 2.555 0 40 JFAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCc2ccccn2)cc1OC 9846004 ZCRDDIJAQDKZIW-UHFFFAOYSA-N 469.563 2.649 0 40 JFAB CSc1nc2nc(C)c(CC(=O)OCc3cc(=O)n4c5c(sc4n3)CCCC5)c(C)n2n1 9962689 XKWPDYFLBRYKII-UHFFFAOYSA-N 470.580 2.697 0 40 JFAB O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 12529528 ZPYULXSEQFPJIL-GOSISDBHSA-N 491.997 2.852 0 40 JFAB Cn1ccnc1[C@@](O)(CC(=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1)C(F)(F)F 12548279 TUWVUJNYVYOJNB-KRWDZBQOSA-N 465.398 2.713 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N[C@H](c2ccccc2F)c2nccn2C)cc1 12548304 SPROVSHTKQFGGN-HXUWFJFHSA-N 480.587 2.658 0 40 JFAB Cc1ccc(C)c(-n2cnnc2SCC(=O)NN2C(=O)N[C@](C)(CCc3ccccc3)C2=O)c1 12550655 AVCGNIJAMVPRFQ-XMMPIXPASA-N 478.578 2.951 0 40 JFAB C[C@H](C(=O)NCC1CCCCC1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 12632814 FUTHULOJJHMXAV-MRXNPFEDSA-N 472.449 2.840 0 40 JFAB COc1ccc2c(c1OC)C(=O)O[C@H]2N1C(=O)CC[C@H]1C(=O)NCCc1c[nH]c2ccccc12 12662161 INSZIQDEHIQSRR-MHECFPHRSA-N 463.490 2.704 0 40 JFAB biogenic Cc1ccc(-c2nnn(CC(=O)N(Cc3ccc4c(c3)OCO4)[C@@H](C)C(=O)NC3CCCC3)n2)cc1 12701196 JQQGIAGRDVHAIY-SFHVURJKSA-N 490.564 2.853 0 40 JFAB Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC[C@H]2CCCO2)c2cccs2)c1 12711224 YUIGKMMJXLAFOB-BEFAXECRSA-N 499.618 2.877 0 40 JFAB CCCNS(=O)(=O)c1cccc(C(=O)NCC(=O)Nc2ccccc2Br)c1 12944790 ZUQDWKFOIJAKGO-UHFFFAOYSA-N 454.346 2.506 0 40 JFAB NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)NCc3ccccc3)c2)cc1 13095313 JGLMOTLWDKRLPO-UHFFFAOYSA-N 479.967 2.718 0 40 JFAB Cc1ccc(C)c(N(CC(=O)NC[C@@H]2CCCO2)C(=O)CNS(=O)(=O)c2ccc(Cl)cc2)c1 13503247 MEUUJWUMUVSEGW-IBGZPJMESA-N 494.013 2.564 0 40 JFAB CCOC(=O)c1ccc(NC(=O)[C@H]2C[C@H]([C@@H](C)O)N[C@]23C(=O)Nc2c(Cl)cc(C)cc23)cc1 13592228 IJCOBUVXPJVBMD-IQLSSHKPSA-N 471.941 2.970 0 40 JFAB CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)c2ccc3c(c2)CCN3S(=O)(=O)CC)c1C 14015241 LZOLBVQJLKNJBH-UHFFFAOYSA-N 462.524 2.560 0 40 JFAB CCOC(=O)C1=C(COC(=O)c2c(C)nsc2NC)NC(=O)N[C@H]1c1ccc(OC)cc1 14227626 YLNMZDFKAACBMJ-KRWDZBQOSA-N 460.512 2.530 0 40 JFAB Cc1ccc(C)c(N2CCN([C@H]3CCc4c(c(C(=O)N5CCSCC5)nn4C)C3)CC2)c1 14743491 ALQQZWOWJXMIFJ-FQEVSTJZSA-N 453.656 2.905 0 40 JFAB CCOc1ccc(NC(=O)[C@@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 16033442 QWEQDUCSSVXZAF-GOSISDBHSA-N 473.595 2.938 0 40 JFAB O=C(N[C@@H]1CCS(=O)(=O)C1)c1ccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1 17636925 AZDUHTWRIHCHCL-CYBMUJFWSA-N 463.364 2.711 0 40 JFAB Cc1nn(Cc2noc(C(=O)NCCNC(=O)c3ccccc3Br)n2)c(C)c1Cl 21454965 YCECTTJPYJZGOL-UHFFFAOYSA-N 481.738 2.507 0 40 JFAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)Nc1cccc(-n2cnnn2)c1 22009253 MORQYRPELBMPIU-UHFFFAOYSA-N 476.518 2.675 0 40 JFAB O=C(NCc1ccccn1)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1 22510588 CBKFDHDVTJWNBU-UHFFFAOYSA-N 452.374 2.702 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@@H](c3cccs3)N(C)C)CC2)cc1 22759590 PMQLZLCHIXIMFM-IBGZPJMESA-N 451.614 2.577 0 40 JFAB Cc1ccccc1-n1c(SCC(=O)N2CCN(Cc3ccccc3)CC2)nnc1N1CCOCC1 24573590 GOKSVKQLAAOEHD-UHFFFAOYSA-N 492.649 2.849 0 40 JFAB Cn1c(=O)c2cc(C(=O)NC[C@@H](c3ccccc3)c3c[nH]c4ccccc34)cnc2n(C)c1=O 25454621 OPQREACXUNYEPU-FQEVSTJZSA-N 453.502 2.675 0 40 JFAB CC(C)C(=O)Nc1cccc(CNC(=O)[C@@H](NC2=NS(=O)(=O)c3ccccc32)C(C)C)c1 26381952 BCMYGNNFOYNUIM-FQEVSTJZSA-N 456.568 2.661 0 40 JFAB O=C(Cn1c(=O)nc(-c2ccco2)c2nc(N3CCOCC3)sc21)Nc1ccc(F)cc1F 32615714 FUZMXCUKRDWPGU-UHFFFAOYSA-N 473.461 2.867 0 40 JFAB CC(C)[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NCCN1c2ccccc2CC[C@H]1C 36390234 XLJUGKDTNCPDTH-VGOFRKELSA-N 454.596 2.707 0 40 JFAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1NC[C@@H]1CCCO1)c1ccsc1 40059941 NDBYBCTZZSZSLO-INIZCTEOSA-N 451.570 2.612 0 40 JFAB O=C(Cc1ccc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1)N1CCC(O)CC1 44038760 KWANGRJOTHCAMX-UHFFFAOYSA-N 458.458 2.912 0 40 JFAB CSCC[C@@H](NC(=O)c1ccccc1Cl)C(=O)Nc1cccc(CS(N)(=O)=O)c1 58078650 SSSRYISZSLOIAR-QGZVFWFLSA-N 455.989 2.619 0 40 JFAB Cc1ccc(NC(=O)Cn2c(=O)ncc3cc(S(=O)(=O)N4CCCCC4)ccc32)c(F)c1 71772478 HKTBTUALMMDFBS-UHFFFAOYSA-N 458.515 2.657 0 40 JFAB Cc1cccc(N(C)C(=O)Cn2c(=O)n(CC(=O)NC3CCCC3)c(=O)c3oc4ccccc4c32)c1 72332067 PWEHKFWATXGSBN-UHFFFAOYSA-N 488.544 2.940 0 40 JFAB Cc1ccc(C(=O)OCC(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)cc1S(=O)(=O)N1CCOCC1 102149345 XRIUHSMFJGFVHF-DVECYGJZSA-N 478.611 2.600 0 40 JFAB CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)NCCc1ccccc1 107963601 SQPWMJLMNQNEKU-UHFFFAOYSA-N 453.568 2.688 0 40 JFAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)cc([N+](=O)[O-])c3O[C@H](C)C(=O)O)C2=O)o1 108127302 LBGGAHIMVYMIBW-JHFYRWCBSA-N 493.812 2.573 0 40 JFAB COc1ccc(-c2nnc(NC(=O)[C@H]3CCN(S(C)(=O)=O)c4ccccc4O3)s2)cc1 223335021 SRXDXFFVQWFWDD-QGZVFWFLSA-N 460.537 2.770 0 40 JFAB COC(=O)CSc1nnc(NC(=O)CN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)s1 224611984 ARDQYYVWLNQQDE-UHFFFAOYSA-N 485.396 2.515 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 225423588 YBNJRWIKXHGIQC-OAHLLOKOSA-N 469.966 2.717 0 40 JFAB COc1cc(C)c(S(=O)(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)cc1C(C)C 225565908 HJZZQGPNTHPKBA-UHFFFAOYSA-N 498.623 2.957 0 40 JFAB CN1CCN(S(=O)(=O)Cc2ccc(C(=O)Nc3nnc(-c4ccccc4)s3)cc2)CC1 225845099 JTJWUNDEFNJCSO-UHFFFAOYSA-N 457.581 2.535 0 40 JFAB CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H](C(C)C)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 408659175 MEEWYUHRJFFPJJ-ZBWQPJPKSA-N 482.533 2.567 0 40 JFAB COC(=O)COc1c(Cl)cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1OC 409094050 CTSDYXKMXACPEK-RQZCQDPDSA-N 487.896 2.740 0 40 JFAB Cc1ccc(C(=O)N2CC[C@]3(C2)c2cccn2-c2ncccc2N3CC(=O)NC(C)C)cc1O 585107323 SXINCDVNRTVYPM-SANMLTNESA-N 459.550 2.972 0 40 JFAB Cn1ccc(=NC(=O)CN2CCOCCOc3ccc(-c4cncnc4)cc3Cc3cccc(c3)C2)[nH]1 2037885162 UGLCHZSRBLUIEK-UHFFFAOYSA-N 498.587 2.740 0 40 JFAB CCOc1ccc(OCC)c(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C(C)C)c1 932527 VAVDYIMQDLYGBY-UHFFFAOYSA-N 475.571 2.543 0 40 JFAB Cc1cc(C)c2cc(CN(C[C@H]3COCCO3)S(=O)(=O)c3ccc(F)cc3)c(=O)[nH]c2c1 1335297 DDHOHUHWMHDBSG-IBGZPJMESA-N 460.527 2.890 0 40 JFAB CNC(=O)OCc1c(COC(=O)NC)c2n(c1-c1ccc(Cl)c(Cl)c1)CCS2(=O)=O 1592873 XEMOGLMHKCTSJM-UHFFFAOYSA-N 476.338 2.961 0 40 JFAB Cc1ccccc1NC(=O)COC(=O)[C@@H]1CCCCN1S(=O)(=O)c1cccc2nsnc12 3240518 ANQIJYBWEITGJH-KRWDZBQOSA-N 474.564 2.725 0 40 JFAB O=C1[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1c1ccc(F)cc1 4294664 JXNIYCDCPMVART-IMIIHFCZSA-N 457.461 2.699 0 40 JFAB COc1cc(NC(=O)N[C@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5cccs5)n4)CO[C@H]23)cc(OC)c1 8299426 OCIGBOWJVLFBSL-FMWKFLBASA-N 483.550 2.991 0 40 JFAB biogenic,in-vitro CCOC(=O)N1CCN(C(=O)[C@H]2CCCc3sc(NC(=O)c4ccc5c(c4)OCO5)nc32)CC1 9103584 AQWNYSUSWSKAJW-HNNXBMFYSA-N 486.550 2.845 0 40 JFAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)OCC(=O)c1c[nH]c2ccccc12 9128249 RDWKWKDBWHAQND-JXMROGBWSA-N 454.504 2.628 0 40 JFAB COc1ccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)n2)cc1 9206110 ZBWRPPLZZSSRMN-UHFFFAOYSA-N 468.535 2.668 0 40 JFAB COC(=O)c1ccccc1-c1ccc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)o1 9323729 KPHHZXLCQLLHCS-LDADJPATSA-N 456.476 2.628 0 40 JFAB CC(C)(C)n1nc2c(c1NC(=O)c1ccc(S(=O)(=O)N3CCOCC3)cc1)CSC2 9363805 UPMACXFWQUXCTM-UHFFFAOYSA-N 450.586 2.658 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N[C@H](c1ccc(Cl)cc1)c1nccn1C 9367083 DBCWTXGCYHISQQ-OAQYLSRUSA-N 488.997 2.922 0 40 JFAB O=C(CSc1ccccc1C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1)N1CCCC1 9463946 GOXBAYBSRADKCI-UHFFFAOYSA-N 479.649 2.609 0 40 JFAB Cc1ccc(NC(=O)[C@H](C)Nc2cccc(N3CCCC3=O)c2)cc1S(=O)(=O)N1CCOCC1 9469272 ZJABXLMKLXROMT-SFHVURJKSA-N 486.594 2.582 0 40 JFAB O=C(CSc1ccc2nnc(CCNC(=O)c3ccccc3)n2n1)Nc1ccc2c(c1)OCCO2 9578341 YFNVEKJOAHJPNA-UHFFFAOYSA-N 490.545 2.599 0 40 JFAB O=C(CN1CCC[C@H]1c1cccs1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 9580130 IXLFCYJAWZAVLD-SFHVURJKSA-N 455.552 2.696 0 40 JFAB O=C(c1ccc2c(=O)n(CCc3ccccc3)c(=O)[nH]c2c1)N1CCN(c2ccccc2)CC1 9673533 RAVMPHOLOSHKSN-UHFFFAOYSA-N 454.530 2.895 0 40 JFAB COc1ccc(Cn2nnnc2S[C@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1 9782934 VRWXEXSIABPYJH-MRXNPFEDSA-N 479.566 2.647 0 40 JFAB CCOC(=O)c1ccc(C)c(NC(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)CC)c1 10446063 PWAFGGAAZOQJIV-UHFFFAOYSA-N 462.524 2.738 0 40 JFAB CC[C@@H](C(=O)N1CCC(NS(=O)(=O)c2ccccc2)CC1)n1nnc(-c2ccc(Cl)cc2)n1 11166245 JJRSLTLYNFEZEP-FQEVSTJZSA-N 489.001 2.914 0 40 JFAB COc1ccccc1C(=O)N[C@H](CCSC)C(=O)Nc1ccc(NS(C)(=O)=O)cc1 11362209 QKPPSNAGZFTZTO-QGZVFWFLSA-N 451.570 2.557 0 40 JFAB O=C(Nc1cccc(Br)c1)c1cccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)c1 12030767 BFGDMSHTHIQEID-MRXNPFEDSA-N 458.355 2.662 0 40 JFAB O=C1C[C@H](NCCCCCCCN[C@@H]2CC(=O)N(c3ccccc3)C2=O)C(=O)N1c1ccccc1 12342372 RGLJLKSNXYEGNC-ZRZAMGCNSA-N 476.577 2.780 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)NCCSc2nnc3c(n2)[nH]c2ccc(C)cc23)cc1 12475786 ULUYBKCBNNIJDQ-UHFFFAOYSA-N 456.553 2.844 0 40 JFAB O=C(/C=C/C(=O)OCC(=O)N1CCCc2ccccc21)OCC(=O)N1CCCc2ccccc21 12602459 JSYLLFKXFRXTGW-BUHFOSPRSA-N 462.502 2.588 0 40 JFAB Cc1nn(-c2ccccc2)c(C)c1[C@H]1C(=O)NCCN1CC(=O)N1c2ccccc2NC(=O)C1(C)C 12761983 LLBAYPRJXSHOGZ-DEOSSOPVSA-N 486.576 2.726 0 40 JFAB COc1cc(COc2ccc(S(=O)(=O)N3CCCC3)cc2C(N)=O)ccc1OC(F)F 12798190 GFJJEPLLFNHRBH-UHFFFAOYSA-N 456.467 2.759 0 40 JFAB CNS(=O)(=O)Cc1ccccc1CNC(=O)COc1ccccc1C1SCCS1 12895955 AERCBVXSLFDJSI-UHFFFAOYSA-N 452.623 2.910 0 40 JFAB COc1ccc(OCCn2c(=O)n(CCOc3ccc(OC)cc3)n(-c3ccccc3)c2=O)cc1 13015889 NDUZOPYEIWLHOH-UHFFFAOYSA-N 477.517 2.976 0 40 JFAB C[C@@H](NC(=O)CN1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)c1ccccc1 13056431 SWIQGTTYXRQXAY-MRXNPFEDSA-N 455.502 2.889 0 40 JFAB C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)OCC(=O)Nc1ccc(Br)cc1F)C2=O 13150130 RULYBMNLNURICW-WLRWDXFRSA-N 470.295 2.571 0 40 JFAB COc1cc(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2C)c(OC)cc1Cl 13567097 YOMGHNPYYWNTFS-UHFFFAOYSA-N 484.958 2.704 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccccc3C(=O)NC(C)C)C2)cc1 13677512 IXOQRCQLNGCPJY-QGZVFWFLSA-N 459.568 2.873 0 40 JFAB C[C@@H]1CCc2c(sc(NC(=O)[C@H]3COc4ccccc4O3)c2C(=O)N[C@@H]2CCS(=O)(=O)C2)C1 13776911 PZMQVYFLDMXNGZ-HBUWYVDXSA-N 490.603 2.568 0 40 JFAB O=C(O[C@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1)c1ccoc1 16158599 SDAMUEOWSKYMGL-NRFANRHFSA-N 470.503 2.837 0 40 JFAB Cc1ccc(N2C(=O)C[C@@H](N3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)C2=O)cc1 21817282 MBGOMLOMCBJMBK-HSZRJFAPSA-N 463.559 2.787 0 40 JFAB O=C(CN1CCN(S(=O)(=O)c2cccs2)CC1)Nc1ccccc1C(=O)c1ccccc1 34886170 LTXYMVKYDBEFKL-UHFFFAOYSA-N 469.588 2.924 0 40 JFAB C[C@@H](NC(=O)CN1CCC[C@H]1c1ccc2c(c1)OCCCO2)c1ccc(S(N)(=O)=O)cc1 36390073 XEMHQPPONVWRQL-UZLBHIALSA-N 459.568 2.510 0 40 JFAB C[C@H](NC(=O)[C@@H]1CN(S(C)(=O)=O)c2cc(C(C)(C)C)ccc2O1)c1ccc(S(C)(=O)=O)cc1 44857183 BICHILFMOTZUJG-BTYIYWSLSA-N 494.635 2.792 0 40 JFAB Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(c3ccccc3F)CC1)n2Cc1ccccc1Cl 57016004 KLPWYDHOGBSFKM-UHFFFAOYSA-N 482.947 2.586 0 40 JFAB C[C@@H]1CCCCN1C(=O)CN1CCN(c2ccc(-c3ccc4c(c3)OCCCO4)nn2)CC1 58196059 NTLCAXZFWJCRNU-LJQANCHMSA-N 451.571 2.828 0 40 JFAB CC(=O)N1CCc2ccccc2[C@@H]1CC(=O)N1CCN(C(=O)Cc2c[nH]c3ccccc23)CC1 84752644 GSKTYDOWPUTRSF-VWLOTQADSA-N 458.562 2.917 0 40 JFAB O=C(CSc1nc(O)c(C/C=C/c2ccccc2)c(=O)[nH]1)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2 100750755 XEEPTJFZZNKMNY-IRMPMDNSSA-N 490.585 2.631 0 40 JFAB O=c1c(CN2CCc3ccccc3C2)coc(O)c1CN1CCN(Cc2ccc3c(c2)OCO3)CC1 101410818 HMFCKDLPPINNRB-UHFFFAOYSA-N 489.572 2.950 0 40 JFAB COC(=O)COc1c(Br)cc(/C=c2\sc3nc4ccccc4n3c2=O)cc1OC 140554772 QXWJTOBAILECRT-SXGWCWSVSA-N 475.320 2.780 0 40 JFAB CCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ncccc3C)n2C)cc1 166333874 MCITYSVLSVMQMS-MRXNPFEDSA-N 468.583 2.895 0 40 JFAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 223025578 JBCGHFLRYKFUNS-NRFANRHFSA-N 488.654 2.941 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C 223226065 LLOPSMFUQYWFEO-NRFANRHFSA-N 492.617 2.609 0 40 JFAB CN([C@@H](C(=O)NCc1nc(-c2cccc(Br)c2)no1)c1ccccc1)S(C)(=O)=O 225879920 AZFQASDETPFIET-QGZVFWFLSA-N 479.356 2.748 0 40 JFAB CCOc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@H](CC)C(=O)NC)S(C)(=O)=O 260858290 MYZWNOGMNDXHHM-HXUWFJFHSA-N 475.611 2.713 0 40 JFAB Cc1ccc(N(CC(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)S(C)(=O)=O)cc1C 408605758 JZTKIQVSOULGRI-LJQANCHMSA-N 459.568 2.617 0 40 JFAB CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccc(O)c(OC)c3)c2=O)=N[C@@H]1c1ccccc1 408733294 XDPBAXOJMKVFKT-CNSVBDKNSA-N 450.516 2.621 0 40 JFAB NC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2Cl)cc1 409272020 XSZMEXQAJNKYAY-UHFFFAOYSA-N 473.938 2.935 0 40 JFAB O=C(CNS(=O)(=O)c1ccc(I)cc1)NC1CCCCCCC1 634691 NKMDFFQXGIGXJP-UHFFFAOYSA-N 450.342 2.799 0 40 JFAB CC(=O)c1ccc(S(=O)(=O)N(Cc2cc3c(C)cc(C)cc3[nH]c2=O)C[C@@H]2COCCO2)cc1 1335311 RIAJUGVQGWFZKZ-OAQYLSRUSA-N 484.574 2.954 0 40 JFAB CCCCn1c(SCC(=O)NCCc2ccc(OC)cc2)nc2cc(S(N)(=O)=O)ccc21 3269545 OAHNJQUOJBDNCL-UHFFFAOYSA-N 476.624 2.943 0 40 JFAB O=C(Cc1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 3459581 RNWBWXCEXWKKHP-UHFFFAOYSA-N 470.469 2.552 0 40 JFAB COc1cc(OC)c(NS(=O)(=O)c2cccc(C(=O)O[C@@H]3CCOC3=O)c2)cc1Cl 3529712 DHTDJVVCTOBZHQ-OAHLLOKOSA-N 455.872 2.630 0 40 JFAB COc1ccc(N(CC(=O)NC2CCCC2)C(=O)Cn2nnc(-c3ccc(F)cc3)n2)cc1 6973651 REWRVISNYLPWFJ-UHFFFAOYSA-N 452.490 2.580 0 40 JFAB CCn1c(=O)c(=O)[nH]c2cc(C(=O)NCCCc3nnc(SC)n3C3CCCC3)ccc21 9460359 UJZIOTIKFFMVDI-UHFFFAOYSA-N 456.572 2.501 0 40 JFAB CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)Nc2ccc(OC)cc2OC)c2ccccc21 9519579 OZVKVWQWZFBCKU-UHFFFAOYSA-N 487.578 2.939 0 40 JFAB CCOc1ccccc1N1C[C@H](C(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)CC1=O 9546008 WZCICCZZGGUWDN-CQSZACIVSA-N 465.959 2.981 0 40 JFAB CCOC(=O)c1nn(-c2cccc(Br)c2)c(=O)cc1OCC(=O)NCc1ccccc1 9761854 MLEULTCYUCIPOE-UHFFFAOYSA-N 486.322 2.867 0 40 JFAB COc1ccc(CC(=O)N2CCN(c3ncnc4c3nnn4-c3ccc(Cl)cc3)CC2)cc1 9849888 XSAHPVZROJKMCG-UHFFFAOYSA-N 463.929 2.764 0 40 JFAB CCOC(=O)C1CCN(C(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)CC1 9850516 VUMFBJWRLVDWKJ-UHFFFAOYSA-N 490.578 2.701 0 40 JFAB COc1ccc(-c2nnc(NC(=O)C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)o2)cc1 10337460 HVUHLFBDIDYTDF-UHFFFAOYSA-N 460.487 2.924 0 40 JFAB C[C@H]1CN(C(=O)Cn2cc(S(=O)(=O)CC(=O)N(C)c3ccccc3)c3ccccc32)C[C@H](C)O1 10460844 RKXJQPKBBBZAEX-OALUTQOASA-N 483.590 2.714 0 40 JFAB CNC(=O)NC(=O)[C@H](OC(=O)CNC(=O)c1ccc(Oc2ccccc2)cc1)c1ccccc1 11520360 CZPCWMQMPDJTQG-JOCHJYFZSA-N 461.474 2.949 0 40 JFAB COc1cc(C(=O)N[C@H](C)C(=O)Nc2nc3cc4c(cc3s2)OCCO4)cc(OC)c1OC 11751411 WAPIGFTXNYCHNG-LLVKDONJSA-N 473.507 2.850 0 40 JFAB CC(=O)c1ccc(N2CCN([C@@H](C)C(=O)N3CCN(Cc4ccccc4)CC3)CC2)c(F)c1 12558196 COPWWGMKVGKWPT-FQEVSTJZSA-N 452.574 2.883 0 40 JFAB O=S(=O)(c1ccccc1)N1CCN(Cn2nc(-c3ccc4c(c3)OCO4)oc2=S)CC1 13072160 IUEXZDUIGXXSLT-UHFFFAOYSA-N 460.537 2.565 0 40 JFAB Cc1ccc(NC(=O)CSc2nnnn2Cc2ccccc2)cc1S(=O)(=O)N1CCCCC1 13128766 DRXGBHLYHKLTEN-UHFFFAOYSA-N 486.623 2.935 0 40 JFAB COc1ccccc1N1CCN(C(=O)[C@@H]2CCCN(c3nc(Cl)nc4[nH]cnc34)C2)CC1 13551311 GCXCYSKPYBXZTO-OAHLLOKOSA-N 455.950 2.580 0 40 JFAB CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccccc3N3CCOCC3)c2)CC1 14870562 WRXCSYXDBBMUCV-UHFFFAOYSA-N 493.029 2.755 0 40 JFAB C[C@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N(C)Cc1nc2ccccc2s1 15025752 RJOYCQNKSCPMAF-QGZVFWFLSA-N 458.609 2.650 0 40 JFAB CCOC(=O)C1=C(CSc2nnnn2-c2cccc(C)c2C)NC(=O)N[C@H]1c1ccco1 15513579 CIDLRTYRAFLINW-SFHVURJKSA-N 454.512 2.836 0 40 JFAB Cc1ccc(NC(=O)CCC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)c(F)c1 15515314 SDOBUWSVALHXHH-UHFFFAOYSA-N 461.538 2.630 0 40 JFAB COc1ccc(CCN2C(=O)[C@@H]3[C@H]4CCCN4[C@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1OC 16024671 KBMFWHVXHYDCLZ-AHQSTGFLSA-N 495.963 2.827 0 40 JFAB COc1ccccc1CCNC(=O)C(=O)NC[C@@H](c1ccco1)S(=O)(=O)c1ccc(Cl)cc1 16973166 PPWUMOJZWQDYDS-NRFANRHFSA-N 490.965 2.932 0 40 JFAB COc1ccc(CN(C)C(=O)CSc2nnc(N3CCOCC3)n2-c2ccccc2)cc1OC 17278660 NQYBPNYVMQOJMH-UHFFFAOYSA-N 483.594 2.872 0 40 JFAB C[C@@H](Sc1nnc(S[C@H](C)C(=O)NC(=O)NC(C)(C)C)s1)C(=O)NC(=O)NC(C)(C)C 18519599 VOFVFUKWISTMEC-NXEZZACHSA-N 490.677 2.748 0 40 JFAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CSc1nnc(CCC(N)=O)n1CC(C)C 19355514 HBVOIEDDQAHRNH-UHFFFAOYSA-N 491.643 2.994 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3ccc(OC)c(OC)c3)CC2)cc1 20017915 PUIVJNVEMGOYSS-MRXNPFEDSA-N 462.568 2.991 0 40 JFAB O=C1[C@@H]2[C@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C(=O)N1CCc1ccccc1 20566475 YTUIYBXIVNHRGJ-MTXNFPGFSA-N 480.362 2.918 0 40 JFAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCCN3CCN(C)CC3)ccc2C)cc1C 22822142 KTIVTIWGKFVXRE-UHFFFAOYSA-N 458.628 2.780 0 40 JFAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)Nc1ccc(F)c(Cl)c1 25702591 ADQYWTRVPATMQK-UHFFFAOYSA-N 482.892 2.854 0 40 JFAB O=C(/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1)NCc1ccc(CN2CCOCC2)cc1 29933715 QRGQUDXHTIZZII-FMIVXFBMSA-N 495.601 2.920 0 40 JFAB O=S(=O)(c1ccc(NC2CCN(Cc3ccc(Cl)cc3)CC2)nc1)N1CCOCC1 32806435 QKZRGYKJMUZVIM-UHFFFAOYSA-N 450.992 2.832 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCN(C(=O)Nc3ccccc3)CC2)cc1 32927428 UHXIMEQVPAKQSE-UHFFFAOYSA-N 494.639 2.646 0 40 JFAB C[C@@H](OC[C@@H](O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccc(Cl)cc1 33014990 NZUJNWIROWTAHF-XLIONFOSSA-N 497.013 2.556 0 40 JFAB CCOc1ncccc1C(=O)NCCN1C(=O)S/C(=C/c2cc(OC)c(OC)c(OC)c2)C1=O 33681206 PTPANIUUMWCZKF-QGOAFFKASA-N 487.534 2.972 0 40 JFAB NC(=O)CCc1nnc(S[C@@H]2CCCCN(C(=O)c3ccc(Cl)cc3)C2=O)n1C1CC1 40039744 DRWUOZXNVRMEMX-MRXNPFEDSA-N 461.975 2.998 0 40 JFAB Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCN(CCc4ccccn4)CC3)o2)cc1 41097602 WBOPKTTVTUJWJR-UHFFFAOYSA-N 453.564 2.957 0 40 JFAB COc1ccc(NC(=O)[C@H]2C[C@H](CCC(N)=O)N[C@]23C(=O)Nc2c(C)cc(Cl)cc23)cc1 57142640 DNDWTOVLINBWLH-HOSQHVHZSA-N 456.930 2.687 0 40 JFAB COc1ccc(CNC(=O)Cn2ncn3nc(-c4ccc(Br)cc4)cc3c2=O)cc1 67197329 JIXMYZFNFXZLND-UHFFFAOYSA-N 468.311 2.646 0 40 JFAB O=C(Cn1ncn2nc(-c3cccc4ccccc34)cc2c1=O)NCc1ccc2c(c1)OCO2 67208585 MXIXPBXMCLZFAH-UHFFFAOYSA-N 453.458 2.756 0 40 JFAB O=C(Cn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2sccc21)NCc1ccc2c(c1)OCO2 67218165 OVXMRPASNCAZPV-UHFFFAOYSA-N 469.906 2.912 0 40 JFAB CC1(C)Cc2c(sc3c2c(=N)n(Cc2ccco2)c(=O)n3CC(=O)NCc2ccco2)CO1 100141308 SZBJFJKEIFZIFZ-UHFFFAOYSA-N 468.535 2.746 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 222627686 WNZJMOOGSPYYGC-GOSISDBHSA-N 463.575 2.844 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 224003966 NVRLJIPBFYZOJY-GOSISDBHSA-N 493.601 2.934 0 40 JFAB CCOc1ccc(-c2noc(CNC(=O)[C@@H](C)N(c3ccc(F)c(F)c3)S(C)(=O)=O)n2)cc1 224673206 IEWZRDPUGBVAGG-CYBMUJFWSA-N 480.493 2.884 0 40 JFAB COc1ccc2c(c1)OC(C)(C)C[C@H]2NS(=O)(=O)c1ccc(OC)c(N2C(=O)CCC2=O)c1 225488470 UFMIPGMJALHTAL-QGZVFWFLSA-N 474.535 2.938 0 40 JFAB COCCCNC(=O)c1ccccc1NC(=O)CCCN(c1ccccc1OC)S(C)(=O)=O 225597136 CJANRKOQXLCZOI-UHFFFAOYSA-N 477.583 2.646 0 40 JFAB COc1ccc(CN(C(=O)CN(c2ccc(C)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1 225671279 CVNKTQSITHQNCN-IBGZPJMESA-N 475.611 2.712 0 40 JFAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC(N)=O)cc2)Cc2ccccc2)cc1 225998977 XIVDNMDXRZVRIW-UHFFFAOYSA-N 451.548 2.852 0 40 JFAB Cc1cc(Nc2cc(N3CCN(C)CC3)nc(CC3CCN(C(=O)C4CCCC4)CC3)n2)[nH]n1 257278562 OCTDMKHNQIKBFD-UHFFFAOYSA-N 466.634 2.975 0 40 JFAB CC(=O)N[C@@]12CCN(C(=O)c3cccc(OCCN4CCCC4)c3)C[C@@H]1[C@@H](c1ccccc1)NC2 257304648 SMMRKKQWODGIIB-STROYTFGSA-N 476.621 2.843 0 40 JFAB Cc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O 260751026 PJQKPNIRRNMZQD-GOSISDBHSA-N 463.575 2.842 0 40 JFAB COc1ccc(CN(C(=O)CN(c2ccccc2C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1 260779551 ZJOLFJUBOGGFDU-LJQANCHMSA-N 475.611 2.712 0 40 JFAB CCOc1cc(/C=C2/SC(=O)N(CCOC)C2=O)cc(Br)c1OCC(=O)O 409129954 VMVBWISXNHTNQU-MDWZMJQESA-N 460.302 2.994 0 40 JFAB Cc1noc(C)c1C(=O)N1CCO[C@]2(C1)C(=O)N(CC1CCOCC1)C[C@H]2c1ccccc1 585106878 KIKOHDHAPGJROT-OFVILXPXSA-N 453.539 2.555 0 40 JFAB Cc1ccc(Cn2c(SCC(=O)Nc3ccccc3F)nc3c2c(=O)n(C)c(=O)n3C)cc1 930506 IMELRPJIHLZGAG-UHFFFAOYSA-N 467.526 2.660 0 40 JFAB COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(N(C)C)cc3)cc2)nc(OC)n1 947847 JOCSJFBARUBTBH-UHFFFAOYSA-N 457.512 2.613 0 40 JFAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1cccs1)Cc1nnnn1C[C@H]1CCCO1)OCCO3 1373825 XANRVLGDZTVFSW-GOSISDBHSA-N 494.577 2.729 0 40 JFAB CCOc1cccc(-c2nnc(SCC(=O)Nc3cc(NC(C)=O)ccc3OC)n2N)c1 2234225 FASUQMQIIWSJPU-UHFFFAOYSA-N 456.528 2.755 0 40 JFAB CCOC(=O)[C@@]1(C(F)(F)F)N=C(c2cccc(C(F)(F)F)c2)OC(N2CCOCC2)=N1 2257409 MCIBQDAAZVELAE-MRXNPFEDSA-N 453.339 2.992 0 40 JFAB COC[C@H](C)n1c(SCC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)nc2ccccc2c1=O 2620117 SUZGCDQOQGEEOZ-HNNXBMFYSA-N 490.607 2.585 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 3430354 XRTNGDKRFBQVNR-UHFFFAOYSA-N 477.608 2.898 0 40 JFAB COc1ccccc1[C@H](CNC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)N(C)C 3491246 UPLLERMBTKPBRZ-NRFANRHFSA-N 457.552 2.799 0 40 JFAB CCOC(=O)c1sc(NC(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)c(C(=O)OCC)c1C 8658445 ITRLFGJPPTYWLR-UHFFFAOYSA-N 479.555 2.849 0 40 JFAB O=C(COc1ccc(Cl)cc1Cl)NC[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@H]12 8781004 FELFTSHHDGBNSM-KDNSLJGTSA-N 487.339 2.997 0 40 JFAB O=C(O)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)N2CC(O)=Nc3ccccc32)CC1 9044677 UULPFSJZLLWWIN-IBGZPJMESA-N 450.495 2.739 0 40 JFAB C[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)Nc2ccc(N3CCCCC3)cc2)C1=O 9131008 WNTQUTGVKAZJEC-RUZDIDTESA-N 464.522 2.854 0 40 JFAB CCOc1ccc(CN(C(=O)c2cc(OC)c(OC)c(OC)c2)[C@H]2CCS(=O)(=O)C2)cc1 9216159 FFZRTKVETWZQTR-SFHVURJKSA-N 463.552 2.941 0 40 JFAB CCOC(=O)c1oc2ccccc2c1COC(=O)CCNC1=NS(=O)(=O)c2ccccc21 9464359 DPOZQDMCOPAPLS-UHFFFAOYSA-N 456.476 2.782 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nnc(-c4ccccc4)n3C)CC2)c(C)c1 9464508 OXBWIRXLKKEROU-UHFFFAOYSA-N 485.635 2.724 0 40 JFAB COc1ccc(OC)c(NC(=O)CSc2nc(C3CCCCC3)nc3c2c(=O)n(C)c(=O)n3C)c1 9517462 GTCFPIUBFBINFH-UHFFFAOYSA-N 499.593 2.823 0 40 JFAB CCOC(=O)N1CCN(C(=O)CSc2ncnc3c2cnn3-c2ccc(C)cc2C)CC1 9517738 BIJZZMWDDHIYGA-UHFFFAOYSA-N 454.556 2.825 0 40 JFAB C[C@H](CCc1ccccc1)NS(=O)(=O)c1ccc(Cl)c(C(=O)N[C@@]2(C)CCS(=O)(=O)C2)c1 9670666 UGDUVIZVLHAYSJ-ZHRRBRCNSA-N 499.054 2.947 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)N2CCC[C@H]2CNC(=O)C(=O)NCCc2ccc(Cl)cc2)c1 9807189 PMEVGZUUDRIMIG-FQEVSTJZSA-N 478.014 2.585 0 40 JFAB Cc1nn(C)c(C)c1NC(=O)CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 9862473 FQFHUQRGCSFDTQ-UHFFFAOYSA-N 482.006 2.624 0 40 JFAB Cc1nc(Cc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)o2)cs1 9884091 ATQGRBXQISHCBG-UHFFFAOYSA-N 479.609 2.941 0 40 JFAB COc1ccccc1OCCCN1C(=O)[C@@]2(SC(NC(C)=O)=NN2C(C)=O)c2cccc(C)c21 9925775 ZBDUTFPBCPIKAD-DEOSSOPVSA-N 482.562 2.975 0 40 JFAB Cc1ccc(-c2n[nH]c(SCC(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)CCC5)CC3)n2)cc1 9952902 PJNTUDAEEQLBHQ-UHFFFAOYSA-N 497.646 2.894 0 40 JFAB COCCn1c(SCCN2C(=O)c3ccccc3C2=O)nc2sc3c(c2c1=O)CCC3 9984490 VTEDOMYTKLHOIU-UHFFFAOYSA-N 455.561 2.981 0 40 JFAB O=C(CSc1nc(=O)n(Cc2ccccn2)c2c1CCC2)Nc1ccc2c(c1)OCCO2 10186721 DITKWKSLHLBAGM-UHFFFAOYSA-N 450.520 2.677 0 40 JFAB COC(=O)C1=C(CS(=O)(=O)c2ccc(Cl)s2)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1 10273534 IFFQMMZSGLRBDY-KRWDZBQOSA-N 486.955 2.674 0 40 JFAB COCCNC(=O)c1ccccc1NC(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 10335732 FRPLIMKXFZKMHQ-UHFFFAOYSA-N 498.001 2.910 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)NCc2cc(Cl)c3c(c2)OCCCO3)CC1 10447436 CWQPMRXVBUFTCM-UHFFFAOYSA-N 483.974 2.823 0 40 JFAB CCN(CC)[C@H](CNC(=O)c1cccc(N2C(=O)CCS2(=O)=O)c1)c1ccc(OC)cc1 11998198 OSBHILYYVKBSNG-OAQYLSRUSA-N 459.568 2.575 0 40 JFAB CCCCNS(=O)(=O)c1ccc2nc(S[C@H](C)C(=O)Nc3ccc(C(N)=O)cc3)[nH]c2c1 13073834 QDLKMRCVCOZBHX-CYBMUJFWSA-N 475.596 2.860 0 40 JFAB CCC1CCC2(CC1)NC(=O)N(CC(=O)Nc1cc(S(=O)(=O)N3CCCCC3)ccc1C)C2=O 13073836 LKRSUFPFQOCTMH-UHFFFAOYSA-N 490.626 2.999 0 40 JFAB CC(C)[C@@H](NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc2c(c1)OCCCO2 13114990 IDPJOKYMGNGVCS-HSZRJFAPSA-N 474.579 2.996 0 40 JFAB CC(=O)NS(=O)(=O)c1ccc(NC(=O)CNC(=O)c2sc3ccccc3c2Cl)cc1 13134498 MSIACLIHHIBZCJ-UHFFFAOYSA-N 465.940 2.748 0 40 JFAB COCCNC(=O)[C@@H](c1ccco1)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21 13508552 CXLTVNXTCKZDQU-XMMPIXPASA-N 461.522 2.600 0 40 JFAB CCOC(=O)c1cccc(NC(=O)C2CCN(C(=O)Cc3n[nH]c(=O)c4ccccc34)CC2)c1 13692173 DTJTYXKNSFYMNW-UHFFFAOYSA-N 462.506 2.520 0 40 JFAB COc1ccc(NC(=O)c2ccccc2SCC(N)=O)cc1S(=O)(=O)N1CCCCC1 14095073 OMMVGPOEKLQRIE-UHFFFAOYSA-N 463.581 2.700 0 40 JFAB CCN(CC(=O)N[C@@H]1CCCc2ccccc21)Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1 14162689 HYWZKLISOPTANP-LJQANCHMSA-N 450.539 2.956 0 40 JFAB COc1ccc(OC)c(C(=O)N2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)c1 14245344 DRKADZOPORODEB-UHFFFAOYSA-N 467.444 2.999 0 40 JFAB COc1cc(C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc(OC)c1Br 16494547 QLLCPRSNNKHMBI-UHFFFAOYSA-N 483.384 2.754 0 40 JFAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(c3ccccc3)CC2)cc1Cl 16692443 FOAZRMZQHOEBNL-UHFFFAOYSA-N 451.976 2.708 0 40 JFAB Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCN(C)CC3)cc2c1 19568188 QQFWYYRMZFLVHZ-QHCPKHFHSA-N 461.545 2.656 0 40 JFAB COc1ccc(CC2(CN3CCc4cc(OC)c(OC)cc4[C@@H]3C)C(=O)N(C)C(=O)N(C)C2=O)cc1 20113344 RDFADAZYDGLKNU-KRWDZBQOSA-N 495.576 2.911 0 40 JFAB biogenic CCOC(=O)[C@H]1C(=O)N(CCOC)c2nc3ccccc3n2[C@@H]1c1ccc(OC)c(OC)c1 20802416 IUNFUUPAJJPORP-NHCUHLMSSA-N 453.495 2.815 0 40 JFAB O=C(Nc1ccc(N2CCOCC2)nc1)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 21588527 GJPVVQBAZZOVQH-QFIPXVFZSA-N 456.502 2.764 0 40 JFAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(CC)CC2)cc1Cl 22248205 UPLQRJHPBLYAEV-NRFANRHFSA-N 480.030 2.792 0 40 JFAB COc1ccc([C@H](CNS(=O)(=O)c2ccc(Br)cc2)N2CCN(C)CC2)cc1 22794998 DPFRHMWILNSGNX-FQEVSTJZSA-N 468.417 2.725 0 40 JFAB CN(C1CCCCC1)S(=O)(=O)c1ccccc1NC(=O)Cn1cnc2ccccc2c1=O 22875892 JSDYBOKSQMCREA-UHFFFAOYSA-N 454.552 2.988 0 40 JFAB C[C@@H](SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C(=O)NCCN1CCOCC1 23184937 ZNRZUWINFBQFOF-OAHLLOKOSA-N 458.609 2.722 0 40 JFAB COc1ccc(-c2n[nH]c(=S)n2CCC(=O)Nc2ccc(NC(=O)CN3CCOCC3)cc2)cc1 23325074 RSHBRYMKZMKDQP-UHFFFAOYSA-N 496.593 2.916 0 40 JFAB O=C(Cn1nc(-c2ccc(F)cc2)oc1=O)N1CCN(Cc2nc3ccccc3s2)CC1 24573722 CLLWVQUKXCGSGL-UHFFFAOYSA-N 453.499 2.597 0 40 JFAB CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 25558133 QGAODEALOJFHBD-UZMCWQCBSA-N 450.572 2.795 0 40 JFAB COc1c(Br)cc(Cl)cc1S(=O)(=O)NCc1cccnc1-n1cncn1 32925439 MUYQZXOQGGQIAS-UHFFFAOYSA-N 458.725 2.565 0 40 JFAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(-c4cc(C(=O)O)cc(C(=O)O)c4)o3)C2=O)o1 33664374 FXVWHPXUXKPCBS-SXGWCWSVSA-N 480.385 2.816 0 40 JFAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OC)c(I)c3)C2=O)o1 34881293 GBZWNXKRBRUDCA-JYRVWZFOSA-N 482.230 2.772 0 40 JFAB CCn1nc(C)c2c1c(=O)n(Cc1ccco1)c(=O)n2CC(=O)Nc1ccc(Br)cc1 35374287 DDFGWSUUBXJQIH-UHFFFAOYSA-N 486.326 2.731 0 40 JFAB Cc1ccc(-c2cc3c4nn(CC(=O)N5CCN(c6ccccc6F)CC5)c(=O)n4ccn3n2)cc1C 38487235 FONRTPWTXBSUHE-UHFFFAOYSA-N 499.550 2.915 0 40 JFAB C[C@@H]1CCCCN1S(=O)(=O)c1ccc2c(cnc(=O)n2CC(=O)NCCC2=CCCCC2)c1 71772591 UMKALXXPPZNNJF-GOSISDBHSA-N 472.611 2.966 0 40 JFAB Cc1ccc(C2=NN(C(=O)CN3CCN(CC(=O)N4CCCC4)CC3)[C@H](c3ccco3)C2)cc1 96179159 DDPCAZVBPDSUPI-QHCPKHFHSA-N 463.582 2.506 0 40 JFAB COc1ccc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5cccc(Cl)c5)no4)[C@H]3C2=O)cc1OC 101277544 KSPUHRDBKBCIPK-ZWKOTPCHSA-N 468.857 2.901 0 40 JFAB CCOC(=O)[C@]1(C)N[C@H](c2ccc(OC)c(OC)c2)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 169293920 DSWHZCCDFZIMPG-PIXQIBFHSA-N 480.517 2.678 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 223099091 JGKVMYDPCMHSOT-JOCHJYFZSA-N 459.612 2.949 0 40 JFAB CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 223498689 HSCSULLVKKHAPK-NRFANRHFSA-N 477.602 2.968 0 40 JFAB COc1ccc(CN(C(=O)C(C)C)[C@@H](C(=O)NCCN2CCOCC2)c2ccccc2)cc1 223557367 PQYLMVWXQHOCEQ-XMMPIXPASA-N 453.583 2.870 0 40 JFAB CCOc1ccc(-c2noc(CNC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccccc4)C3)n2)cc1 225516412 XVZGUEQBQOQDJY-GOSISDBHSA-N 470.551 2.852 0 40 JFAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(NC(C)=O)c3)C2)c1 408584808 VJMHUEOMIDDKLA-INIZCTEOSA-N 461.540 2.702 0 40 JFAB CCc1cc(Br)ccc1NC(=O)COC(=O)[C@H](C)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 408652319 CGMVNPIJSCSNKC-SIZUQEQISA-N 475.339 2.689 0 40 JFAB COc1ccc(OC)c(N(CC(=O)Nc2ccccc2C(N)=O)S(=O)(=O)c2ccc(C)cc2)c1 409024612 GLWAFGXAMDCODE-UHFFFAOYSA-N 483.546 2.945 0 40 JFAB O[C@H]1CCN(CC2(O)CCN(c3ccccc3F)CC2)C[C@]1(O)COc1cccc(Cl)c1 585283008 OMFHWZYHHNFVFF-UPVQGACJSA-N 464.965 2.687 0 40 JFAB Cc1cc(C)n(CCNC(=O)c2ccc3c(c2)Cc2cccc(c2)C(=O)NCCOCCO3)n1 643572425 BUASLRZFCYLDCZ-UHFFFAOYSA-N 462.550 2.660 0 40 JFAB CC(C)CC(=O)N1CCO[C@](COc2cccc(Cl)c2)(CC(=O)N2CCN(C)CC2)C1 2037905383 VJCDNIOYVCTIJO-HSZRJFAPSA-N 451.995 2.527 0 40 JFAB CCOc1ccc(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N(CC)CC)cc2)S(C)(=O)=O)cc1 640273 XQJBZJQYDXCIKP-KRWDZBQOSA-N 497.639 2.909 0 40 JFAB CC(C)n1c(SCC(=O)Nc2ccccc2N2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C 932573 LOYNCJNKZOSRLQ-UHFFFAOYSA-N 470.599 2.736 0 40 JFAB COC(=O)C1=C(N)Oc2cc(C)n(CCCn3ccnc3)c(=O)c2[C@@H]1c1ccc(Cl)cc1 2332324 OCXSJMOJNLTLHG-SFHVURJKSA-N 454.914 2.965 0 40 JFAB O=C(COC(=O)c1cnc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 3318585 LBBORJBLRJNRBA-UHFFFAOYSA-N 458.323 2.968 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3cc(Cl)ccc3Cl)CC2)cc1 3529710 PNSLMBZHFPYVJF-UHFFFAOYSA-N 471.362 2.992 0 40 JFAB CCCC[C@H](C)[C@@H]1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)O1 3916057 ZKSLFHXTWGEITF-JIORRVSTSA-N 487.641 2.891 0 40 JFAB biogenic CCCC(=O)Nc1nnc(CCOCCOCCc2nnc(NC(=O)CCC)s2)s1 6471596 BVTQIFRZNMHEQT-UHFFFAOYSA-N 456.594 2.685 0 40 JFAB CCOc1ccc(N(CC(=O)NCc2ccccc2)C(=O)Cn2nnc(-c3ccc(C)o3)n2)cc1 6600930 MBOKLKCPVLDMNK-UHFFFAOYSA-N 474.521 2.990 0 40 JFAB COc1cc([C@@H]2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2CCO)cc(OC)c1OC 8606626 YBFHKDGOLLTHPA-JOCHJYFZSA-N 453.495 2.962 0 40 JFAB O=S(=O)(c1cccc(-c2nnc(SCc3nnc(-c4ccco4)o3)o2)c1)N1CCOCC1 8723749 BUUHZSVYDUYGPD-UHFFFAOYSA-N 475.508 2.693 0 40 JFAB CC(=O)NCCc1ccc(C(=O)COC(=O)[C@H](CC(C)C)N2C(=O)c3ccccc3C2=O)cc1 8777767 VKIRULIYZGYCKH-QFIPXVFZSA-N 464.518 2.802 0 40 JFAB O=C(NCCc1c[nH]c2ccccc12)[C@@H]1[C@@H]2C=C[C@@]3(CN(Cc4ccc5c(c4)OCO5)C(=O)[C@H]13)O2 8878533 UTEXEVRNNFJJAJ-DQHZSEARSA-N 471.513 2.538 0 40 JFAB O=C(O)[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O)c1ccccc1 9129343 XAPJZJRHUGCTDD-PKTZIBPZSA-N 482.496 2.897 0 40 JFAB Cc1cccc(CSC2=NCCN2C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 9381072 OQFIPCDKAABSSB-UHFFFAOYSA-N 459.593 2.761 0 40 JFAB O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N(c1ccc(F)cc1)[C@@H]1C=CS(=O)(=O)C1 9415969 IZYAXNXTXDFFKF-LJQANCHMSA-N 464.540 2.568 0 40 JFAB COc1ccccc1OCC(=O)Nc1sc2c(c1C(=O)N[C@@H]1CCS(=O)(=O)C1)CCCC2 9427307 FLGVHBJWQFGTOS-CQSZACIVSA-N 478.592 2.570 0 40 JFAB CCOc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3ccccc3F)[nH]c2=O)cc1 9518167 JAPXJEALXAMWHO-UHFFFAOYSA-N 457.487 2.873 0 40 JFAB CC(=O)N1CCCc2cc(S(=O)(=O)N(Cc3nc4ccccc4c(=O)[nH]3)C[C@@H]3CCCO3)ccc21 9548232 MJGVCOVSASHCQS-IBGZPJMESA-N 496.589 2.592 0 40 JFAB COc1ccc(OCCCC(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)cc1 9683987 SPZDSFHCXKRPRI-UHFFFAOYSA-N 464.540 2.522 0 40 JFAB CCCn1/c(=N/C(=O)CS(=O)(=O)c2ccc(F)cc2)sc2cc(S(C)(=O)=O)ccc21 9716399 SSJJAFSVLPIHPK-VZCXRCSSSA-N 470.569 2.557 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)Nc2cccc(F)c2)cc1 9745620 XGEQKVXGLUKPMY-GOSISDBHSA-N 463.531 2.523 0 40 JFAB O=C(Cn1c(=O)oc2ccccc21)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 9791173 YBVYALLJTASXSF-UHFFFAOYSA-N 481.486 2.805 0 40 JFAB COc1cc(C(=O)N(C)CC(=O)Nc2cccc3ccccc23)ccc1OCC(=O)N1CCOCC1 9950754 VOUUTTDHINZOFI-UHFFFAOYSA-N 491.544 2.797 0 40 JFAB CCOC(=O)c1ccc(S(=O)(=O)N[C@H](c2cc(OC)cc(OC)c2)c2nccn2C)cc1 10747852 ZLQXYFAVSQSZJT-HXUWFJFHSA-N 459.524 2.682 0 40 JFAB CC(C)(C)OC(=O)Nc1ccc(C(=O)N2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1 11002793 ONRHTZOPTDLPFX-UHFFFAOYSA-N 466.604 2.912 0 40 JFAB CCN1C(=O)COc2ccc(-c3csc(NC(=O)CN4C(=O)c5ccccc5C4=O)n3)cc21 11972089 BRDXRVVMFZRGSB-UHFFFAOYSA-N 462.487 2.790 0 40 JFAB CCOC(=O)c1sc(NC(=O)CN2CCN(c3ccccc3O)CC2)c(C(=O)OCC)c1C 13038422 VLAQFGSODADQMU-UHFFFAOYSA-N 475.567 2.876 0 40 JFAB COc1ccccc1C[C@@H](NC(C)=O)C(=O)NC1CCN(C(=O)Nc2ccccc2F)CC1 13085297 KZNGFSNGFQZVGB-OAQYLSRUSA-N 456.518 2.694 0 40 JFAB COc1ccc(Cn2nnnc2[C@H](c2ccccc2)N2CCN(C(=O)c3ccco3)CC2)cc1 13504913 KSWWPQQEWATDNH-QHCPKHFHSA-N 458.522 2.870 0 40 JFAB C[C@H]([C@@H](O)CCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C 13543605 UPEZCKBFRMILAV-IOOUKINDSA-N 464.643 2.739 0 40 JFAB COc1ccc(N([C@H](C)C(=O)Nc2ccccc2C(=O)N2CCOCC2)S(C)(=O)=O)cc1Cl 13682212 QTTYJMINFPMTOY-OAHLLOKOSA-N 495.985 2.614 0 40 JFAB CC[C@H](C(=O)Nc1cccc(N(C)S(C)(=O)=O)c1)N(c1ccc(C)cc1)S(C)(=O)=O 13713571 GRPOSNUZUDJRNG-LJQANCHMSA-N 453.586 2.574 0 40 JFAB COc1cc(NS(=O)(=O)c2ccc(N3C(=O)C(C)(C)CS3(=O)=O)cc2C)cc(OC)c1OC 13731778 ZGHYVFOIJCXYFD-UHFFFAOYSA-N 498.579 2.524 0 40 JFAB O=C(CCCSc1nc2ccccc2s1)OCC(=O)N(C1CC1)[C@@H]1CCS(=O)(=O)C1 14180429 CGRUTHCMWFCUFX-OAHLLOKOSA-N 468.622 2.890 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3ccnn3Cc3ccccc3)cc2)C[C@@H](C)O1 14247300 PTCZKDHOYXGTSA-HDICACEKSA-N 454.552 2.982 0 40 JFAB CCCCN(C(=O)C1=NN(c2cc(C)ccc2C)C(=O)CC1)c1c(N)n(CCCC)c(=O)[nH]c1=O 14623854 JGJLKHQKYPJBGV-UHFFFAOYSA-N 482.585 2.852 0 40 JFAB COc1ccc(-c2nnc(COC(=O)c3cc(S(=O)(=O)N(C)C)ccc3N3CCCC3)o2)cc1 18329007 CRBXXQDBZMZBMU-UHFFFAOYSA-N 486.550 2.953 0 40 JFAB COc1cc2c(cc1OC)CN(C(=O)COC(=O)C1CCN(C(=O)c3cccs3)CC1)CC2 19390631 IRJCYVFHDSDIFW-UHFFFAOYSA-N 472.563 2.746 0 40 JFAB CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1S[C@@H](C)C(=O)Nc1nccs1 20416399 XQXDNUZBVGEOPY-LBPRGKRZSA-N 484.604 2.979 0 40 JFAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccccc3OC)CC2)N[C@H]1c1cccc(Cl)c1 20801741 ADNOSCDUMCWCOZ-SFTDATJTSA-N 470.957 2.877 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1 24606179 JMDQWTCXGOSPGW-UHFFFAOYSA-N 493.651 2.898 0 40 JFAB CCOC(=O)[C@@H](c1ccc(Cl)cc1)N1CCN(C(=O)CCN2C(=O)c3ccccc3C2=O)CC1 24715820 YPFZNQHIQIXELK-JOCHJYFZSA-N 483.952 2.775 0 40 JFAB CC[C@H](C)[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCCN1C(=O)c2ccccc2S1(=O)=O 24980392 GSXWDLIBJSBMDO-IFXJQAMLSA-N 478.954 2.872 0 40 JFAB CC(C)n1c(N2CCN(C(=O)c3cccc(F)c3)CC2)nc2cc3c(cc2c1=O)OCCO3 28555832 KSXMAFIORPLLBT-UHFFFAOYSA-N 452.486 2.850 0 40 JFAB O=C([C@@H]1CC(=O)N(c2ccc(Br)cc2)C1)N1CCN(CCc2ccncc2)CC1 31808292 DPBXXHAYZZZKQR-GOSISDBHSA-N 457.372 2.584 0 40 JFAB O=C(c1ccc(C(F)(F)F)cc1)N1CCC(C(=O)N2CCC[C@@H](C(=O)N3CCOCC3)C2)CC1 32885744 DPWMFGBXJXUJHO-LJQANCHMSA-N 481.515 2.655 0 40 JFAB Cc1c(Cl)cccc1NCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 39987686 COBDEWPYCAHVMM-UHFFFAOYSA-N 479.986 2.755 0 40 JFAB O=C(CCc1nc2ccccc2c(=O)[nH]1)OCC(=O)N1N=C(c2ccco2)C[C@H]1c1ccco1 40161866 HXIXPXAZOVMGHL-SFHVURJKSA-N 460.446 2.963 0 40 JFAB CCOC(=O)N1CCC(NC(=O)CCn2nc(-c3ccc(Br)cc3)ccc2=O)CC1 67261681 ZZBWTDQZZXOFSJ-UHFFFAOYSA-N 477.359 2.800 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 222629036 QJTLEJHVQJXWNP-MRXNPFEDSA-N 467.538 2.674 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O 222901829 PBXRNVAXVNMDLU-INIZCTEOSA-N 451.976 2.659 0 40 JFAB COc1ccccc1N(CC(=O)N(Cc1cccc(C)c1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O 224158264 CNIMXJGJRIVNIP-FQEVSTJZSA-N 489.638 2.959 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCOc3ccc(Cl)cc3)C2)cc1 224215473 BNPFADQCWJWGJQ-MRXNPFEDSA-N 452.960 2.945 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O 224644403 LWNRLXKVWBOZAX-IBGZPJMESA-N 475.611 2.795 0 40 JFAB Cc1cc(C(=O)N2CC[C@](O)(CN(C)Cc3ccc(F)cc3)C2)nc(C2(C)CCN(C)CC2)n1 257219360 DGNGJGBRLDLFQP-SANMLTNESA-N 469.605 2.616 0 40 JFAB Cc1ccccc1C(=O)NN1C[C@@H](C(=O)OCC(=O)Nc2cccc(C(F)(F)F)c2)CC1=O 408660642 UXCCVZFQMBREFT-AWEZNQCLSA-N 463.412 2.689 0 40 JFAB Cc1cc(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c(C)cc1Br 408667508 UGTCSJXBXBKSFY-JELDOXETSA-N 475.339 2.743 0 40 JFAB COc1ccccc1C(=O)Oc1ccc(C(=O)COC(=O)[C@@H]2[C@H]3C[C@H]4OC(=O)[C@@H]2[C@H]4C3)cc1 408673708 XQVSZVYPWDNZBG-XFJUBTJUSA-N 450.443 2.838 0 40 JFAB COc1cc(/C=C2\NC(=S)NC2=O)ccc1OC(=O)c1ccccc1I 408727443 YKNFPQSJHOMUQB-JYRVWZFOSA-N 480.283 2.864 0 40 JFAB COC(=O)c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)c1C 409342847 FCZVTIJHWXYQOY-UHFFFAOYSA-N 452.916 2.708 0 40 JFAB COCC(=O)N1CCCN(C(C)C)CCN(C(=O)CCN2CCCC2=O)Cc2ccc(Cl)cc21 643566722 XPOVOOAPGHFMBU-UHFFFAOYSA-N 493.048 2.775 0 40 JFAB CC(C)N1CC(=O)NCCCCCOc2ccc(CCC(=O)N3CCC[C@H]3C(=O)O)cc2C1 643577243 UAKVGLVRSLWUGH-NRFANRHFSA-N 459.587 2.584 0 40 JFAB Cc1cccc(N2CCN(C(=O)c3ccc(NC4=N[C@@H]5CS(=O)(=O)C[C@H]5S4)cc3)CC2)c1C 2688778 VZBNJOPNDHLQCW-IFMALSPDSA-N 484.647 2.946 0 40 JFAB O=C(CN(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)NC1CCCCC1 6551959 GCWZLVGFBQGRNI-UHFFFAOYSA-N 467.975 2.689 0 40 JFAB CC[C@H]1CCc2sc(-c3nnc(SCC(=O)NN4C(=O)N[C@](C)(CC)C4=O)n3C)cc2C1 8766698 ZOZCEIXZHBQFQY-LAJNKCICSA-N 476.628 2.902 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2nnc(-c3cccc(OC)c3)o2)cc1 8927931 HMWHRVOWHNQZSC-GOSISDBHSA-N 458.496 2.546 0 40 JFAB NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)Nc1ccc(N2CCCCC2)cc1 9139674 LYLSBVWLYOVDOW-UHFFFAOYSA-N 486.594 2.578 0 40 JFAB O=S(=O)(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CC=C(c2c[nH]c3ccccc23)CC1 9456488 GMDJBMZBHDWLJG-UHFFFAOYSA-N 487.603 2.667 0 40 JFAB COc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1Br 9587495 YMJDGJDLPUKBGK-UHFFFAOYSA-N 457.321 2.744 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(SC)cc1OC 9632295 FJTRVPQKCMYQOG-UHFFFAOYSA-N 452.554 2.699 0 40 JFAB O=C1CCCCCN1Cc1nnc(SCN2C(=O)c3ccccc3C2=O)n1-c1ccccn1 9634345 WCDGDNIIHGYLAV-UHFFFAOYSA-N 462.535 2.911 0 40 JFAB C[C@@H](Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1)C(=O)N[C@H]1CCS(=O)(=O)C1 9868894 WXLQZARHGPIERR-QAPCUYQASA-N 454.577 2.990 0 40 JFAB COc1ccc(Cl)cc1NCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 11125318 JIXXRBBCHINJIJ-UHFFFAOYSA-N 463.987 2.782 0 40 JFAB CN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)COc2ccc(F)cc2)CC1 12528506 DKDMSSOJLSBJML-UHFFFAOYSA-N 490.601 2.770 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)NCc1nc3ccccc3[nH]1)n2C 12578589 TVWBGOKWLRMTFM-UHFFFAOYSA-N 468.583 2.729 0 40 JFAB Cc1cccc(Nc2nnc(SCC(=O)N3CCN(CC(=O)N4CCCC4)CC3)s2)c1C 12588305 NFWPILHMMUSKSP-UHFFFAOYSA-N 474.656 2.757 0 40 JFAB CC[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2CCc3cc(OC)c(OC)cc3C2)C1=O 12998062 PYASBMQQVFMVSG-XMMPIXPASA-N 455.486 2.585 0 40 JFAB CN(C(=O)COC(=O)CCN1c2ccccc2Sc2ccccc21)[C@@H]1CCS(=O)(=O)C1 13522735 VFAZGQAIAKJAKV-MRXNPFEDSA-N 460.577 2.868 0 40 JFAB COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2CCO[C@H]3c2cccc(OC)c2O)cc1 13575830 HGLDONIMRNYMAW-QHCPKHFHSA-N 463.490 2.548 0 40 JFAB COC[C@H](C)n1c(C)cc(C(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCCO4)C2=O)c1C 14200703 RMRYMDDQFGKRGQ-OWJWWREXSA-N 455.511 2.733 0 40 JFAB Cc1ccc(C(=O)[C@@H](C)OC(=O)CCn2c(=O)oc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 16537144 VGSLUHCVDFJELR-QGZVFWFLSA-N 486.546 2.892 0 40 JFAB COC(=O)c1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1 16742475 YGEVNKCXZZPLGJ-QFIPXVFZSA-N 480.492 2.986 0 40 JFAB COc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3cccs3)c(N)n2)c(OC)c1 16842176 KHISNOWBDOMEBO-UHFFFAOYSA-N 466.566 2.701 0 40 JFAB CCCNC(=O)CCCCn1c(=O)c2ccccc2n(CC(=O)Nc2cccc(C)c2)c1=O 17286134 KHHGDECVQKWAFB-UHFFFAOYSA-N 450.539 2.807 0 40 JFAB C[C@@H]1CN(C(C)(C)CNC(=O)c2ccc(NC(=O)CSc3nccn3C)cc2)C[C@@H](C)O1 23181791 XSLBRCPDKCBVSD-IAGOWNOFSA-N 459.616 2.769 0 40 JFAB CC[C@]1(c2ccccc2)NC(=O)N(CN2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)C1=O 23382836 JZDWZGAMZFKXCX-AREMUKBSSA-N 492.601 2.961 0 40 JFAB Nc1nc(CN2CCN(C(=O)c3cccc(I)c3)CC2)nc2ccccc12 25139418 LZIUUIOLBVQOHK-UHFFFAOYSA-N 473.318 2.775 0 40 JFAB CCN(CC)S(=O)(=O)c1cccc(C(=O)NCC(=O)NCC2(c3ccccc3)CCC2)c1 32882356 KWIQJZLEKHODRS-UHFFFAOYSA-N 457.596 2.685 0 40 JFAB CC(=O)N[C@H](CC(=O)N1CCN(CC(=O)Nc2c(C)cccc2C)CC1)c1ccc(C)cc1 35262662 HIUBTYZVJJSGFB-HSZRJFAPSA-N 450.583 2.962 0 40 JFAB CN1C[C@@H](C(=O)Nc2ccc(F)cc2)C[C@@H]1C1CCN(C(=O)[C@H](N)Cc2ccccc2)CC1 57774402 STUBVOZISIFDOB-TUACAJSNSA-N 452.574 2.893 0 40 JFAB CCOc1ccccc1N1CCN(C(=O)CN2N=C(c3nc(-c4ccccc4)no3)CCC2=O)CC1 72329665 SDKUWOQNMIHGCH-UHFFFAOYSA-N 488.548 2.811 0 40 JFAB C[C@H]1[C@H](C)CCC[C@H]1NC(=O)COC(=O)CNS(=O)(=O)c1c(Cl)cccc1Cl 102252634 ZDULLTYQMYILJO-TYNCELHUSA-N 451.372 2.756 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 222808553 LSIFXNDSWSKFPD-GOSISDBHSA-N 489.638 2.922 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 222843466 FRZHWWJMJGVKLD-INIZCTEOSA-N 482.002 2.586 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 223120415 XKPIMKKZDHJULH-FQEVSTJZSA-N 466.003 2.968 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 223652415 RKASSBMOWNOOJN-LJQANCHMSA-N 459.612 2.877 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C 224172246 PKNPWGINZXMISO-NRFANRHFSA-N 492.617 2.690 0 40 JFAB COc1ccc(N(CCCC(=O)NCc2nc(-c3ccc(C)cc3)no2)S(C)(=O)=O)cc1 224528645 SOAKLFURSCGVSB-UHFFFAOYSA-N 458.540 2.916 0 40 JFAB CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 225450052 QQGXRQNTKHTYSU-VQTJNVASSA-N 499.633 2.986 0 40 JFAB CCCn1c(=O)sc2cc(S(=O)(=O)Nc3cc(C(=O)OC)ccc3C(=O)OC)ccc21 225726747 BUHIVVLHQLTSHP-UHFFFAOYSA-N 464.521 2.847 0 40 JFAB COc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ncn[nH]2)Cc2ccccc2)cc1Cl 226051063 PIAXDGHHVAJWEC-UHFFFAOYSA-N 496.014 2.566 0 40 JFAB COc1cc(/C=c2\sc3ncnn3c2=O)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1 256055634 NZDGUTQASBVSMT-IUXPMGMMSA-N 476.436 2.744 0 40 JFAB COc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1 260776904 YDACRIORLHDLJI-LJQANCHMSA-N 475.611 2.712 0 40 JFAB Cc1cccc(CSCCNC(=O)[C@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c1 408704110 JQPPZHHIBOIZIE-KRWDZBQOSA-N 464.609 2.970 0 40 JFAB CS(=O)(=O)CC[C@@H](C(=O)OCC(=O)c1ccccc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 409183806 UZUIKQZNWDXEFT-KRWDZBQOSA-N 498.340 2.819 0 40 JFAB CC(=O)N1CCCC[C@@]2(CCCN2Cc2nccn2C)CN(C)C(=O)c2ccccc2OCC1 2037988724 FZSWKGNKMIZESQ-AREMUKBSSA-N 467.614 2.938 0 40 JFAB Cc1ccc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(F)cc2)cc1C 798894 VVIBKJBPXSKDKV-UHFFFAOYSA-N 481.553 2.969 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1 1187593 FYOAJQREYZUOMO-FBHQFGEZSA-N 494.569 2.824 0 40 JFAB COc1ccccc1NC(=O)c1ccc(NC(=O)COC(=O)CN2C(=O)c3ccccc3C2=O)cc1 3310000 MGNFESBCGRYTAY-UHFFFAOYSA-N 487.468 2.725 0 40 JFAB CC(C)CN(C(=O)CSc1nnc(-c2ccco2)o1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 3450952 CECYNGRGLRQZEH-UHFFFAOYSA-N 496.549 2.591 0 40 JFAB COC(=O)c1cccc(NC(=S)N[C@H]2CO[C@@H]3[C@H](OC(=O)Nc4ccc(C(C)=O)cc4)CO[C@H]23)c1 4147434 NUFWZFJLUYCSAD-DOIPELPJSA-N 499.545 2.746 0 40 JFAB biogenic,in-vitro O=C(CN(C(=O)Cn1nnc(-c2cccs2)n1)c1ccc2c(c1)OCCO2)NCc1ccccc1 8649057 FMRBNWVSJGMZQY-UHFFFAOYSA-N 490.545 2.522 0 40 JFAB CC1(C)CCc2c(cc(OCC(=O)NCCNC(=O)c3ccncc3)c3c4c(c(=O)oc23)CCC4)O1 8765028 SZMWVOKASUKMFC-UHFFFAOYSA-N 491.544 2.705 0 40 JFAB biogenic COc1cc(C(=O)OCC(=O)NC(=O)NC(C)(C)C)ccc1OCC(=O)Nc1ccc(F)cc1 8824833 HBSOKVBRWMIGLD-UHFFFAOYSA-N 475.473 2.633 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccccc2CN2CCCCC2)cc1 8855643 OKXCSPPBHJCUJP-UHFFFAOYSA-N 472.611 2.568 0 40 JFAB COc1ccc(CCNC(=O)[C@H](C)N2C(=O)N3CCc4c([nH]c5ccccc45)[C@@]3(C)C2=O)cc1OC 8918087 NFYZPJOFBUPGEE-OQRWROFFSA-N 490.560 2.968 0 40 JFAB biogenic O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)N(C1CC1)[C@H]1CCS(=O)(=O)C1 9111978 ZWBKVQLDSBAQAZ-KRWDZBQOSA-N 458.565 2.798 0 40 JFAB CC1(C)Cc2c(sc3c2-c2ncnn2-c2nnc(SCC(=O)N4CCCCC4)n2-3)CO1 9307432 IXSQSOBUQBYJAW-UHFFFAOYSA-N 457.585 2.846 0 40 JFAB O=C(COC(=O)Cn1cnc2ccccc21)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 9403750 KUFSFQIUYWBPFE-UHFFFAOYSA-N 470.551 2.783 0 40 JFAB O=C(CSc1nnc(C2CC2)n1C1CC1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 9416756 GAXJHPODWRAMMH-UHFFFAOYSA-N 488.060 2.831 0 40 JFAB COCCN(C(=O)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)c1ccc(C(F)(F)F)cn1 10045241 HSAPRDCLIHWDLE-HNNXBMFYSA-N 496.511 2.941 0 40 JFAB COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3cc(F)ccc3OC)CC2)cc1 10302841 HTQONCXVHQKQNR-UHFFFAOYSA-N 450.532 2.603 0 40 JFAB CC(C)CN(C(=O)CN1c2ccccc2C[C@@H]1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 13038860 VSSRYTFCHWZIHG-SFHVURJKSA-N 461.566 2.607 0 40 JFAB CN(CC(=O)Nc1cccc2ccccc12)C(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1 13121497 VLRRWHSQFQAGCO-UHFFFAOYSA-N 489.561 2.805 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1)c1ccc2ncsc2c1 14242338 CYHBBSQNFCTRQY-UHFFFAOYSA-N 460.581 2.549 0 40 JFAB Cc1cc(S(N)(=O)=O)cc(NC(=O)CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c1C 15524199 WAEYFUKILNUULJ-UHFFFAOYSA-N 485.532 2.515 0 40 JFAB COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)cc1OC 20021396 FGORHYQVHZDAEC-UHFFFAOYSA-N 462.568 2.820 0 40 JFAB COc1ccc2[nH]c3c(c2c1)CCN[C@@H]3c1c(O)[nH]c(=O)n(-c2cccc(C(F)(F)F)c2)c1=O 20519216 DSZYIZIGSGRXKK-LJQANCHMSA-N 472.423 2.975 0 40 JFAB CCN1CCN(C(=O)COc2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)CC1 22232326 TYRNQBSQLZACDG-UHFFFAOYSA-N 466.003 2.849 0 40 JFAB O=C(CN1CCN(Cc2ccc(Cl)s2)CC1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 22792182 ZROXIJFWWYZCSF-UHFFFAOYSA-N 483.059 2.942 0 40 JFAB O=C(/C=C/c1cn(Cc2ccccc2)nc1-c1ccccc1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 23955589 ASAJJFDFBONVKJ-ZEWVGQQJSA-N 490.629 2.943 0 40 JFAB O=C(NCC(F)(F)F)c1ccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccccc2)cc1 24435692 MFGBZJDQZROCPR-QGZVFWFLSA-N 455.458 2.771 0 40 JFAB Cn1c(SCC(=O)NC2c3ccccc3-c3ccccc32)nnc1[C@@H]1CCS(=O)(=O)C1 24778294 ZOKQQKPSBRKXFK-CQSZACIVSA-N 454.577 2.696 0 40 JFAB COc1ccc(C(=O)O[C@@H](C)C(=O)c2cc(C)n(Cc3ccco3)c2C)cc1S(N)(=O)=O 24976059 LPPCAQOHKCKTKD-HNNXBMFYSA-N 460.508 2.830 0 40 JFAB COc1ccc([C@@H](CNC(=O)[C@@H](CCSC)NC(=O)c2ccccc2)N2CCOCC2)cc1 29993583 CNPKORCIJQVNEL-DHIUTWEWSA-N 471.623 2.736 0 40 JFAB CN(CCOc1ccc(Cl)cc1)C(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1 32967385 NPZHTZKMNYCJML-UHFFFAOYSA-N 458.989 2.502 0 40 JFAB COc1ccc(N(CC(=O)NCc2ccc(-n3ccnc3C)cc2)S(C)(=O)=O)cc1Cl 44885064 NYLSQNZWRUJLQP-UHFFFAOYSA-N 462.959 2.925 0 40 JFAB O=C(Cn1nc2n(Cc3ccc(F)cc3)c(=O)c3ccccc3n2c1=O)NCc1ccc(Cl)cc1 45921858 PTSBSYJKYYERJC-UHFFFAOYSA-N 491.910 2.968 0 40 JFAB O=C(Cn1cnc2nc(N3CCSCC3)sc2c1=O)Nc1ccc(Br)cc1 45970677 QHALNIWVUHKRIO-UHFFFAOYSA-N 466.386 2.807 0 40 JFAB CCOC(=O)C1CCN([C@H](c2cc3cc(OC)ccc3[nH]c2=O)c2nnnn2C(C)(C)C)CC1 57531015 YJHWVNNCAVNVTL-HXUWFJFHSA-N 468.558 2.643 0 40 JFAB Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)NCc1ccccc1CN1C[C@@H](C)C[C@H](C)C1 59286678 UWFHXOULNMTFNQ-PMACEKPBSA-N 481.641 2.642 0 40 JFAB CC(C)C(=O)Nc1ccccc1-c1nnc(SCC(=O)Nc2ccc(C(N)=O)cc2)nc1O 64774573 ISTKKQZXMUXOBL-UHFFFAOYSA-N 466.523 2.668 0 40 JFAB CCOC(=O)[C@H]1CCCN(C(=O)Cn2c(=O)n(-c3ccc(Cl)cc3)c(=O)c3sccc32)C1 67218136 LNBAJXHXTQRNLY-AWEZNQCLSA-N 475.954 2.669 0 40 JFAB CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@H]4CCCN4[C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1 101344252 VHIYIIXDRDRSKP-KCOOYEKVSA-N 465.893 2.697 0 40 JFAB O=C(N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=S)n2Cc1ccncc1)c1ccc(F)cc1 101347334 PCLSIJWSCCTVKB-IBGZPJMESA-N 479.415 2.628 0 40 JFAB O=C(O)CCCN1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5ccccc5)[C@@H]34)[C@@H]2C1=O 217613826 RWVOQWRAWNRIMW-UVHUXJCQSA-N 470.572 2.775 0 40 JFAB COC(=O)c1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)ccc1Cl 223217691 BGJKBMAZJUFIFP-UHFFFAOYSA-N 458.945 2.712 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 224024365 KZJSIDNVYWUGAT-QGZVFWFLSA-N 496.029 2.976 0 40 JFAB COc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1 224122149 OXCHBPRBOCUKPN-FQEVSTJZSA-N 489.638 2.959 0 40 JFAB COc1ccc(-c2noc(CNC(=O)CCCN(c3ccccc3F)S(C)(=O)=O)n2)cc1 225242432 ZPYRCPVAHHRJGE-UHFFFAOYSA-N 462.503 2.747 0 40 JFAB Cc1cccc(-c2noc(CNC(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)n2)c1 225541544 GNSAHDYZRMCFSV-KRWDZBQOSA-N 458.515 2.901 0 40 JFAB Cc1cc(O)cc(=O)n1CC(=O)N1CCCC[C@@H]1C1CCN(C(=O)Cc2ccccc2F)CC1 257257986 KRXJACDKNQUEAU-HSZRJFAPSA-N 469.557 2.864 0 40 JFAB CNC(=O)c1cccc([C@@H]2CN(C(=O)C3(Cc4cccc(F)c4)CCN(C)CC3)CCN2C)c1 257311007 UHNVFIQYQMJVKP-DEOSSOPVSA-N 466.601 2.955 0 40 JFAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O 260902329 OSJYAOYEWFOPKK-MSOLQXFVSA-N 489.594 2.513 0 40 JFAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1 408597764 XZZSGCTZPKVIFQ-MRXNPFEDSA-N 451.976 2.673 0 40 JFAB Cc1cc(NC(=O)CN2C(=O)[C@@H]3[C@@H](C2=O)C2(Cl)c4ccccc4C3(Cl)c3ccccc32)no1 408649973 FLECLGSILDLOOM-CSKPTYFESA-N 482.323 3.515 0 40 JFAB CS(=O)(=O)Nc1ccc(S(=O)(=O)Nc2ccc3sc(C(=O)N4CCOCC4)cc3c2)cc1 408712917 BEQBZUSBZMRVOE-UHFFFAOYSA-N 495.604 2.546 0 40 JFAB COC(=O)C[C@H](c1cc(OC)c(OC)c(OC)c1)c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O 604404365 FNHZZJBEEGDFBU-QGZVFWFLSA-N 471.510 2.549 0 40 JFAB biogenic O=C1COc2ccccc2C[C@H](O)[C@H](O)CC2(CCN(C(=O)CCC3CCCCC3)CC2)CN1 643565332 CRJBPVLMODWJHR-XZOQPEGZSA-N 472.626 2.819 0 40 JFAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCC2)C12CCN(Cc1ccc(CO)o1)CC2 1549166885 KFAFQJOEXHZPJI-HSZRJFAPSA-N 451.567 2.987 0 40 JFAB CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)N[C@H]1CCCC[C@@H]1C 686702 ZKLBJECNZTULTH-LPHOPBHVSA-N 459.616 2.953 0 40 JFAB Cn1c(=O)c2c(nc(SCC(=O)NC3CCCC3)n2Cc2cccc3ccccc23)n(C)c1=O 930521 DLIJZVBMQAJQQC-UHFFFAOYSA-N 477.590 2.786 0 40 JFAB O=C(CNS(=O)(=O)c1ccc(Br)cc1)N1CCN(c2ccccc2Cl)CC1 3378446 QEYPSSLOORFKRK-UHFFFAOYSA-N 472.792 2.730 0 40 JFAB CCOc1ccc(NC(=O)COC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1 3525760 VGBBDFWUSYZOFN-UHFFFAOYSA-N 452.554 2.729 0 40 JFAB COc1ccc(NC(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2nnnc2Sc2ccccc2)cc1 4259299 BLTRHEOMSCMDKP-WJFTUGDTSA-N 455.496 2.789 0 40 JFAB biogenic,in-vitro C[C@H](OC(=O)CCc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2n1C)C(=O)NC1CCCC1 8708097 CDBWDUFPDWEUEA-KRWDZBQOSA-N 490.626 2.671 0 40 JFAB COc1cc(NC(=O)[C@@H]2CCC(=O)N2[C@@H]2OC(=O)c3c2ccc(OC)c3OC)cc(OC)c1 9129807 IJSQSOWUEJTIKQ-KSFYIVLOSA-N 456.451 2.520 0 40 JFAB CCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1ccc(OCc3ccccc3)cc1)n2CCOC 9283135 ZKZVMTMQYFJZEG-UHFFFAOYSA-N 492.532 2.879 0 40 JFAB CCn1cnc2c1c(=O)n(CC(=O)N[C@H]1CCSc3ccccc31)c(=O)n2Cc1ccccc1 9315125 XNIKPUXZCATCOE-IBGZPJMESA-N 475.574 2.781 0 40 JFAB CC[C@H](C)[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 9377580 MMUAIOAJFHOQPX-AOMKIAJQSA-N 495.605 2.647 0 40 JFAB CCOC(=O)C1=C(COC(=O)[C@]2(C)CC2(Cl)Cl)NC(=O)N[C@@H]1c1ccc(OC)cc1 9544946 HPVCEHIVZFEDGG-BEFAXECRSA-N 457.310 2.993 0 40 JFAB COc1ccccc1OCCN1C(=O)[C@]2(SC(NC(C)=O)=NN2C(C)=O)c2cc(C)cc(C)c21 9925780 WVLKPGOEXUEMID-XMMPIXPASA-N 482.562 2.893 0 40 JFAB Cc1ccc(NC(=O)[C@@H](C)OC(=O)/C=C/c2ccccc2)cc1S(=O)(=O)N1CCOCC1 10898512 DYUASRBQDRJKSX-SXAWMYDMSA-N 458.536 2.600 0 40 JFAB COc1cc(NC(=O)CCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2C)ccc1N1CCCC1=O 11419130 HWRGDOCQLUPJFB-UHFFFAOYSA-N 499.593 2.530 0 40 JFAB CCOc1cc2c(cc1CNC(=O)c1cccc(S(=O)(=O)NC[C@H]3CCCO3)c1)O[C@@H](C)C2 12568939 DLUICLFSNYFILX-OXJNMPFZSA-N 474.579 2.796 0 40 JFAB C[C@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)CC(=O)N3C)cc1 12648606 WWANQKBTHCMGIZ-IYBDPMFKSA-N 477.608 2.958 0 40 JFAB O=S(=O)(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccc2c(c1)CCC2 12922390 SATWAVYTUPFYOF-UHFFFAOYSA-N 456.973 2.650 0 40 JFAB COc1ccc(S(=O)(=O)NCC(=O)N(Cc2ccco2)[C@@H](C(=O)NC(C)(C)C)C(C)C)cc1 13503024 JQJCZCUWHPRUGP-OAQYLSRUSA-N 479.599 2.535 0 40 JFAB Cc1nn(Cc2ccccc2Cl)c(C)c1/C=C/C(=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 14083340 ICNODLYEIJIPEV-AQKVLALTSA-N 477.030 2.546 0 40 JFAB C[C@@H](c1ccccc1)N1C[C@@H](C(=O)N2CCN(CC(=O)Nc3cccc(F)c3)CC2)CC1=O 14083699 PTSLGKNXZPDBAS-ICSRJNTNSA-N 452.530 2.518 0 40 JFAB COc1ccc(C(C)=O)cc1CC(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 14234116 QZZZXKXACBIASA-UHFFFAOYSA-N 450.944 2.627 0 40 JFAB C[C@]1(C2CC2)NC(=O)N(CC(=O)NCc2cn(Cc3ccccc3)nc2-c2ccccc2)C1=O 14503071 JHWFJJUSYQKWLA-AREMUKBSSA-N 457.534 2.935 0 40 JFAB O=C(Cn1c(C(F)(F)F)nc2ccccc21)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1 15039130 WOCGWFGKLHTYDK-UHFFFAOYSA-N 488.438 2.866 0 40 JFAB COc1ccc(NC(=O)Cn2nnc3ccccc3c2=O)cc1S(=O)(=O)Nc1ccccc1Cl 15704845 VGPGIVQCWIARHT-UHFFFAOYSA-N 499.936 2.893 0 40 JFAB C[C@@H](OC(=O)C1CCN(C(=O)Nc2ccccc2)CC1)C(=O)N1CC(=O)Nc2ccccc21 16970650 NKUHEELNWXPFNV-MRXNPFEDSA-N 450.495 2.848 0 40 JFAB O=C(CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 17837174 ABGJAIFFDGQZHK-IAGOWNOFSA-N 479.986 2.794 0 40 JFAB COCCn1nnnc1[C@H](c1coc2ccc(C)cc2c1=O)N1CCN(c2ccccc2)CC1 19219763 JJEFKLSOVRDPJU-QHCPKHFHSA-N 460.538 2.646 0 40 JFAB CCN1CCN([C@H](c2cc3cc4c(cc3[nH]c2=O)OCCO4)c2nnnn2C2CCCCC2)CC1 19527950 RQBMOVSIJYAVPE-HSZRJFAPSA-N 479.585 2.518 0 40 JFAB COc1ccc(CNC(=O)COc2ccc(Cl)cc2S(=O)(=O)N2CCCC2)cc1OC 19935554 QZXUJQCOQBXPBT-UHFFFAOYSA-N 468.959 2.837 0 40 JFAB CCN(C(=O)COC(=O)CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O)c1nc2ccccc2s1 20080675 BTSGVVBRVZNXMD-VWLOTQADSA-N 492.557 2.976 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3ccc(F)cc3)CC2)NC(=O)N[C@@H]1c1ccc(F)cc1 20557916 IGRTWTGHCAENBX-JOCHJYFZSA-N 456.493 2.958 0 40 JFAB CCCn1c(COC(=O)CCc2nc3ccccc3c(=O)[nH]2)nc2cc(S(=O)(=O)N(C)C)ccc21 22029904 LCJIKDZELMCNGW-UHFFFAOYSA-N 497.577 2.609 0 40 JFAB COc1ccc(C)c(S(=O)(=O)N2CCC[C@@H]2C(=O)NCCc2ccc(OC)c(OC)c2)c1 22229676 DELHHPCOAOKKEE-LJQANCHMSA-N 462.568 2.533 0 40 JFAB O=C(CN1CCN(CC(=O)Nc2ccccc2Cl)CC1)NCCc1c[nH]c2ccccc12 22925687 GJKONMRQFVJGTB-UHFFFAOYSA-N 453.974 2.736 0 40 JFAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@@H](C(=O)Nc2ccc(-n3cccn3)nc2)C(C)C)c1 24979365 JGMWYRBLAGVMCV-JOCHJYFZSA-N 498.609 2.691 0 40 JFAB O=C(N[C@@H](NC(=S)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl)c1ccco1 26841614 LTFFBQGQKWZKLL-JKDFXYPNSA-N 489.812 2.861 0 40 JFAB biogenic COc1ccc(/C=C/C(=O)N[C@@H](C)C(=O)N2CCCN(Cc3ccc(OC)cc3)CC2)cc1 28775271 KKFDCBJNKIUOSF-PCLFDXGNSA-N 451.567 2.956 0 40 JFAB O=C(CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)Nc1ccc2c(c1)OCCO2 35355298 FZFMZDNZMWJLKA-UHFFFAOYSA-N 467.547 2.556 0 40 JFAB CCN1CCN([C@H](C(=O)O)c2c[nH]c3cc(NC(=O)[C@@H]4CC=CC[C@@H]4C(=O)O)ccc23)CC1 36365954 DVWWEPMISUZXGE-LQWHRVPQSA-N 454.527 2.537 0 40 JFAB COCc1nc2ccccc2c(C)c1C(=O)OCC(=O)NCC1(N2CCOCC2)CCCCC1 39553358 KGCSYIZRRATZAM-UHFFFAOYSA-N 469.582 2.998 0 40 JFAB COc1ccc(C(=O)N(C)CC(=O)Nc2cc(C)on2)cc1S(=O)(=O)N[C@H]1CCCC[C@@H]1C 40013125 GSTLUFBGHJSGPJ-YOEHRIQHSA-N 478.571 2.559 0 40 JFAB CC(=O)c1ccc(N2CCN([C@H](C)C(=O)Nc3sc4c(c3C(N)=O)CCC4)CC2)c(F)c1 57281451 RZARSXDCIUXNEL-CYBMUJFWSA-N 458.559 2.827 0 40 JFAB COc1cc(NC(=O)CN2N=C(C(=O)Nc3cc(C)cc(C)c3)CCC2=O)cc(OC)c1OC 71772392 CVHZXEGFKFYDHQ-UHFFFAOYSA-N 468.510 2.885 0 40 JFAB COc1ccc(CN(C)C(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(F)ccc3OC)C2)cc1 222622684 JVIUEHIZIVQFAJ-QGZVFWFLSA-N 450.532 2.902 0 40 JFAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 224078420 WFNADTLBTQKAPP-YTQUADARSA-N 457.546 2.799 0 40 JFAB CCS(=O)(=O)N(CC(=O)NCc1ccccc1CN1CCCCC1)c1ccc2c(c1)OCCO2 224828298 DUWIDTJYLVAOOC-UHFFFAOYSA-N 487.622 2.916 0 40 JFAB COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)C[C@H](O)[C@@]34O[C@@](O)(CC[C@@]3(C)[C@@H]1C2)OC4(C)C 247985734 ZFKOTULZHLMUJE-SMHGGFFRSA-N 460.523 2.759 0 40 JFAB biogenic,in-vitro CCOc1ccccc1N(CC(=O)N(Cc1ccccc1Cl)[C@H](C)C(=O)NC)S(C)(=O)=O 260854026 DXJYFAGCWXNQQQ-MRXNPFEDSA-N 482.002 2.668 0 40 JFAB CCN(CC)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)cc1 408583987 LBUJQJNZCOJIGL-UHFFFAOYSA-N 463.512 2.934 0 40 JFAB COC(=O)c1c(NC(=O)CN(c2ccccc2Cl)S(C)(=O)=O)sc2c1CCN(C)C2 408615473 ARDBPQHTQBEFPZ-UHFFFAOYSA-N 471.988 2.581 0 40 JFAB O=C(COc1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCN(Cc2ccccc2)CC1 408617510 DAWNDAXUOPYWEJ-UHFFFAOYSA-N 471.623 2.975 0 40 JFAB CCc1cc(Br)ccc1NC(=O)COC(=O)CCN1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408669296 VRNRPWZXJOOFFD-AFHBHXEDSA-N 477.355 2.914 0 40 JFAB COc1cccc(OC)c1C(=O)N1CCC(C(=O)N2CCN(Cc3ccccc3)CC2)CC1 409022042 IFRYMXHPJOBJPI-UHFFFAOYSA-N 451.567 2.900 0 40 JFAB Cc1cccc(C)c1OCC(=O)NCc1nnc(SCC(=O)Nc2ccc(F)cc2)n1C 409059807 XNTIMXLVYDMZBT-UHFFFAOYSA-N 457.531 2.997 0 40 JFAB COC(=O)C[C@@H](c1cc(OC)c(OC)cc1OC)c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O 604404354 FKWAJTWBEMLMQU-KRWDZBQOSA-N 471.510 2.549 0 40 JFAB biogenic COc1cc(CN2CC(=O)NCCCCCOc3ccc(CC(=O)O)cc3C2)cc2c1OCCO2 643575777 KUJHOVDVHYIUIW-UHFFFAOYSA-N 484.549 2.775 0 40 JFAB COc1ccc(OC)c(N(CC(=O)NCc2ccncc2)S(=O)(=O)c2ccc(C)cc2)c1 656329 VSCOIAJLULTJQV-UHFFFAOYSA-N 455.536 2.919 0 40 JFAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)Nc3ccccc3F)n2N)c1 3292048 MAWBEEDDURGNLB-UHFFFAOYSA-N 478.575 2.559 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccc(Br)cc3)CC2)cc1 3547281 XYTIRNCRQLQOFO-UHFFFAOYSA-N 483.384 2.760 0 40 JFAB CN(C)c1ccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@@H](NC(=O)C5CCCCC5)CO[C@H]34)n2)cc1 6131058 XFGHVJZWAZZODE-MYDTUXCISA-N 451.571 2.853 0 40 JFAB biogenic,in-vitro CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](CC)C(=O)NCc2ccccc2)cc1 6821236 OXVVHDHBLPVGBN-GOSISDBHSA-N 481.578 2.965 0 40 JFAB O=C(CSc1nnc(NC2CC2)s1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 8753659 YWGVFNSVQYKEDM-UHFFFAOYSA-N 493.680 2.616 0 40 JFAB C[C@@]1(CCc2ccccc2)NC(=O)N(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)C1=O 8862448 XERRRVFCIVOTPS-QHCPKHFHSA-N 454.552 2.608 0 40 JFAB Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3nn(-c4ccccc4)ccc3=O)cc2)c1C 9129819 BYYILSAJGWCDFA-UHFFFAOYSA-N 465.491 2.890 0 40 JFAB Cc1c(CC(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)c(=O)oc2cc(O)c(Cl)cc12 9435410 YCOAROPTJJWRMT-JOCHJYFZSA-N 498.919 2.514 0 40 JFAB O=C(CNC(=O)c1ccc(N2CCCC2=O)cc1)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 9446492 HEQLIUARFRIREL-UHFFFAOYSA-N 498.605 2.747 0 40 JFAB Cc1ccc(-c2nc(SCC(=O)N(C)c3ccccc3)c3c(=O)n(C)c(=O)n(C)c3n2)cc1 9517505 GHZOYWWXSOKCEW-UHFFFAOYSA-N 461.547 2.758 0 40 JFAB COc1ccc2cc(CN(C)C(=O)CSc3nnc(C[C@H]4CCS(=O)(=O)C4)n3C)ccc2c1 9666243 VXEMGFCBRICLEZ-QGZVFWFLSA-N 488.635 2.705 0 40 JFAB COC(=O)Cn1c(=O)c2c(nc3n(-c4cc(C)cc(C)c4)c(-c4ccccc4)cn23)n(C)c1=O 9713254 AYWWIPHVKYUHSR-UHFFFAOYSA-N 457.490 2.595 0 40 JFAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@H](C)OC(=O)CCc1c(C)[nH]c(=O)[nH]c1=O 9836427 WEOIAMACZLMELM-AWEZNQCLSA-N 499.545 2.780 0 40 JFAB Nc1ccc(Br)cc1C(=O)N1CCN(C(=O)c2cc(Br)ccc2N)CC1 9850329 DBTVYLOHTCDSQM-UHFFFAOYSA-N 482.176 2.974 0 40 JFAB CC(=O)c1ccc(OCCCC(=O)OCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)cc1 9884005 HVKUIQZFLSOJLZ-UHFFFAOYSA-N 456.451 2.711 0 40 JFAB CCOc1cc(C(=O)OCCN2C(=O)c3ccccc3C2=O)ccc1OCC(=O)N1CCCCC1 9884034 YUMCTMFQMQIZKF-UHFFFAOYSA-N 480.517 2.930 0 40 JFAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)N1CCCc2ccccc21 9963848 KZIQBFYJQKFHOQ-IJDCCNJMSA-N 477.970 2.740 0 40 JFAB COc1ccc(NC(=O)[C@@H]2CCC(=O)N2[C@H]2OC(=O)c3c2ccc(OC)c3OC)c(OC)c1 12662086 OJIGSDRDNXZEGU-NYHFZMIOSA-N 456.451 2.520 0 40 JFAB biogenic Nn1c(SCc2cccc(S(=O)(=O)N3CCOCC3)c2)nnc1-c1cccc(Cl)c1 12696555 LJDADPYCONONCF-UHFFFAOYSA-N 465.988 2.626 0 40 JFAB COc1cc(/C=C2\SC(=O)N(CCNC(=O)[C@H](NC(C)=O)C(C)C)C2=O)ccc1OC(F)F 12753378 UQOXQMZIFSQZIA-LPPOOGIUSA-N 485.509 2.610 0 40 JFAB C[C@H](OC(=O)c1cc2ccccc2c(=O)[nH]1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 12811246 LDNWJBIKAIFFRG-INIZCTEOSA-N 483.546 2.887 0 40 JFAB CCCCn1c(N)c(N(CC)C(=O)CN2CCC[C@@H]2c2nc3ccccc3s2)c(=O)[nH]c1=O 12820064 HHXDOLIRQAXMDR-MRXNPFEDSA-N 470.599 2.719 0 40 JFAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)C1=O 13040561 VETFTQFGGMQGEF-VWLOTQADSA-N 498.605 2.965 0 40 JFAB C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)OCC(=O)Nc1ccc(Br)cc1F)C2=O 13150128 RULYBMNLNURICW-NSPYISDASA-N 470.295 2.571 0 40 JFAB Cc1cc(NC(=O)CCC(=O)N(CC(=O)NC2CCCC2)Cc2ccc3c(c2)OCO3)no1 13150872 DDJRNJGPHNFEIV-UHFFFAOYSA-N 456.499 2.518 0 40 JFAB Cc1csc(CC(=O)N2CCN(C(=O)CNC(=O)c3ccc(Oc4ccccc4)cc3)CC2)n1 13164528 FGOMSDQAIFHLEA-UHFFFAOYSA-N 478.574 2.887 0 40 JFAB CSCC[C@H]1N[C@]2(C(=O)Nc3ccc(Br)cc32)[C@@H]2C(=O)N(C(C)(C)C)C(=O)[C@H]12 16025146 QLMIIQZZDXGISD-ZOZBEKFXSA-N 466.401 2.721 0 40 JFAB COC(=O)C[C@H](NC(=O)C1=NN(c2cccc(C)c2)C(=O)CC1)c1ccc(OC)c(OC)c1 16104929 LWJVDWYOZYXQBK-IBGZPJMESA-N 453.495 2.916 0 40 JFAB Cc1cccc(NC(=O)Cn2c(=O)n(CCCCC(=O)NC(C)C)c(=O)c3ccccc32)c1 16840210 UUUCMGGWXNJLDT-UHFFFAOYSA-N 450.539 2.805 0 40 JFAB O=S(=O)(c1ccc(Br)cc1)N1CCN(c2ncc(Br)cn2)CC1 20437003 AVVJRAUJHYSPRB-UHFFFAOYSA-N 462.167 2.513 0 40 JFAB CN(C)CCNC(=O)c1ccc(Cn2c(S)nc3ccc(Br)cc3c2=O)cc1 20644181 FTRUDQTTXBDQSH-UHFFFAOYSA-N 461.385 2.787 0 40 JFAB Cc1cc(C)c(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCCCn2ccnc2)c(C)c1 22246576 CDMNJWKXIFFYBO-JOCHJYFZSA-N 454.596 2.904 0 40 JFAB COc1cccc([C@H](CNC(=O)CCNS(=O)(=O)c2cc(C)ccc2C)N2CCCC2)c1 22619037 SAXPPUMMIAOSCG-QFIPXVFZSA-N 459.612 2.934 0 40 JFAB O=C(CN1CCN(C/C=C/c2ccccc2)CC1)N(C1CCCCC1)[C@@H]1CCS(=O)(=O)C1 22793926 DYZZTFRNVWNRIX-VFUOJUBFSA-N 459.656 2.666 0 40 JFAB O=C(CN1CCN(Cc2ccc3c(c2)CCO3)CC1)Nc1ccccc1I 22929915 NOIDYAUXOHXOPD-UHFFFAOYSA-N 477.346 2.982 0 40 JFAB CCN(CC)C1=NC(=O)[C@H](CC(=O)Nc2cccc(C(=O)Nc3ccc4c(c3)NC(=O)CO4)c2)S1 23722311 BCADDBSMIMSMTP-IBGZPJMESA-N 495.561 2.938 0 40 JFAB C[C@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)Nc2sc3c(c2C(N)=O)CCC3)C1=O 31632775 DNXUQVFXRUFMIC-XMMPIXPASA-N 462.531 2.895 0 40 JFAB COc1ccc([C@]2(C)NC(=O)N(CN3CCN(c4cccc(Cl)c4)CC3)C2=O)cc1OC 33530732 YTNPVFVTVKPNCD-QHCPKHFHSA-N 458.946 2.904 0 40 JFAB COc1ccc(C(=O)N[C@@H](CO)c2nnc(SCC(=O)Nc3cc(C)ccc3C)n2C)cc1 33762250 XXQSWPSGFNBJMW-IBGZPJMESA-N 469.567 2.635 0 40 JFAB COc1ccc2[nH]c3c(c2c1)CCN([C@H]1CC(=O)N(c2cc(OC)c(OC)c(OC)c2)C1=O)C3 36370058 XSSGFPTUNSFQMC-FQEVSTJZSA-N 465.506 2.893 0 40 JFAB biogenic O=C(Cn1nc2ccc(Sc3ccccc3)nn2c1=O)N1CCN(c2ccc(F)cc2)CC1 49001636 CGDYPVFFAOWSCL-UHFFFAOYSA-N 464.526 2.530 0 40 JFAB CCOc1ccccc1[C@@H]1NC(=O)NC(CN2CCN(c3ccccc3F)CC2)=C1C(=O)OC 57415765 KKNVWELFYIKLMV-QHCPKHFHSA-N 468.529 2.828 0 40 JFAB CSc1ccc([C@@H]2NC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C3=C2C(=O)OC3)cc1 71326877 UUHIWGMSJCOVND-FQEVSTJZSA-N 453.476 2.653 0 40 JFAB CCS(=O)(=O)Nc1ccccc1C1=NN(S(=O)(=O)CC)[C@@H](c2ccc(OC)cc2)C1 72314514 UZJYNKTYHYAYAD-HXUWFJFHSA-N 451.570 2.958 0 40 JFAB CC(=O)O[C@@]12C[C@@H]3[C@@H]([C@H]1C(C)=NN2C(=O)C(=O)N1N=C(C)[C@H]2[C@@H]4[C@@H](C[C@@]21OC(C)=O)C4(C)C)C3(C)C 100742979 KGCLMHWKCYITGG-QTMOKEKPSA-N 498.580 2.526 0 40 JFAB O=C(N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=S)n2Cc1ccncc1)c1ccc(F)cc1 101347331 PCLSIJWSCCTVKB-LJQANCHMSA-N 479.415 2.628 0 40 JFAB Cc1ccc(C2=NN(C(=O)COC(=O)CN3C(=O)[C@H]4CCCC[C@H]4C3=O)[C@@H](c3ccco3)C2)cc1 102118269 AZNIVSYYCAJSMT-SVFBPWRDSA-N 477.517 2.984 0 40 JFAB C[C@]12CCC(=O)N1[C@H](C(=O)OCC(=O)/N=c1/sccn1Cc1ccccc1Cl)CS2 103070857 VOVRVDLIVWZDBU-MEKUREBOSA-N 465.984 2.676 0 40 JFAB CC(=O)NC12C[C@@H]3C[C@@H](C1)CC(C(=O)OCC(=O)NCC(=O)Nc1c(C)cc(C)cc1C)(C3)C2 103202902 HPBUHOKMFZFDSM-WSQGFLFRSA-N 469.582 2.685 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(CC(N)=O)cc3)CC2)cc1Cl 222602074 DKCSEAJAEWNODN-UHFFFAOYSA-N 479.986 2.806 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCCCN1CCC[C@@H](C)C1 223364907 UUSKWHGUOCDWKJ-LJQANCHMSA-N 451.633 2.651 0 40 JFAB CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O 224066722 TWUFXTUTQPXHFV-KRWDZBQOSA-N 496.029 2.711 0 40 JFAB CC[C@@H](C(=O)Nc1nnc(SCC(=O)OC)s1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 224330481 XQCHBYWKEGPOPH-AWEZNQCLSA-N 472.614 2.603 0 40 JFAB CS(=O)(=O)N(CC(=O)Nc1ccc(N2CCOCC2)cc1)c1ccccc1Br 224988491 VYYDXFOEUOGACK-UHFFFAOYSA-N 468.373 2.690 0 40 JFAB COc1ccc(Cl)cc1N(CC(=O)Nc1ccc2c(c1)sc(=O)n2C)S(C)(=O)=O 225029329 VTQQWWVLOQNQJD-UHFFFAOYSA-N 455.945 2.667 0 40 JFAB O=C(NC[C@@H]1COc2ccccc2O1)[C@@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1 225278471 JYSPLISPQYPLED-IEBWSBKVSA-N 464.971 2.838 0 40 JFAB CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225446421 JHWVVTRUHJBZPL-BHIFYINESA-N 453.583 2.704 0 40 JFAB CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 225450647 AOIGUNSDFAXZIX-INIZCTEOSA-N 496.427 2.687 0 40 JFAB Cc1ccccc1[C@H]1c2sc(=O)[nH]c2S[C@H]2[C@H]1[C@H]1C[C@H]2[C@@H]2C(=O)N([C@H](C)C(=O)O)C(=O)[C@@H]12 245227778 PEYRPCFFNJIEBE-BYJOCHAYSA-N 470.572 2.691 0 40 JFAB COC(=O)[C@@H]1[C@]2(C)N=c3s/c(=C\c4ccc(Cl)cc4Cl)c(=O)n3[C@H]3c4ccccc4O[C@@]312 252444414 VLQVIQLGKYBJKS-FPVILQOQSA-N 487.364 2.961 0 40 JFAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N[C@H](C)COc1ccccc1OC 260760859 BPCKRRKKPOSARO-VQIMIIECSA-N 450.557 2.832 0 40 JFAB COc1ccccc1N(CC(=O)N(Cc1ccccc1F)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O 260901137 ABCHFGGVIYPAHM-GOSISDBHSA-N 493.601 2.790 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccnc3)c(=O)n2[C@@H]1c1ccccc1OC(C)C 408836573 SQBNYEGRRAYUNJ-WVWKGNOCSA-N 463.559 2.981 0 40 JFAB COc1ccc(CCNC(=O)COc2c3c(c(Br)c4c2C(=O)N(C)CC4)OCO3)cc1 1547138247 CYYHFYAZFLGUSZ-UHFFFAOYSA-N 491.338 2.552 0 40 JFAB biogenic Cc1ccc(CN2CC3(C2)[C@@H](C(=O)N2CCN(C)CC2)c2ccccc2C(=O)N3C(C)C)o1 1549168725 YSWMGUUHXPCNPX-HSZRJFAPSA-N 450.583 2.564 0 40 JFAB O=C(CSc1nnc(Nc2ccccc2)s1)N1CCN(S(=O)(=O)c2ccccc2)CC1 2660766 WTQFSIBEJHSDKQ-UHFFFAOYSA-N 475.621 2.907 0 40 JFAB CC(C)NC(=O)NC(=O)COC(=O)c1cc(S(=O)(=O)N(C)Cc2ccccc2)ccc1Cl 3536493 QJCSINDLJARMSF-UHFFFAOYSA-N 481.958 2.552 0 40 JFAB COC(=O)c1cccc(NC(=S)N[C@H]2CO[C@@H]3[C@H](OC(=O)Nc4ccc(OC)cc4)CO[C@H]23)c1 4147428 WFAMSHJJKBSIQL-MTQWCTHYSA-N 487.534 2.552 0 40 JFAB biogenic,in-vitro COc1ccc(CCNC(=O)C(=O)NC[C@H](c2cccs2)S(=O)(=O)c2ccc(F)cc2)cc1 8601394 XKGCJNNEFSATTK-OAQYLSRUSA-N 490.578 2.886 0 40 JFAB O=C(COC(=O)[C@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(Cl)cc1)c1cccc(Cl)c1 8692606 SFDSGBWVDDDJEM-DOTOQJQBSA-N 458.319 2.543 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCC(=O)Nc3ccc(Cl)cc3)C2)cc1 9303462 GFAIXJFYCRCFHM-INIZCTEOSA-N 479.986 2.894 0 40 JFAB O=C(CN1C(=O)CC2(CCCCC2)C1=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 9376962 IFTJJDFYJNJMRW-UHFFFAOYSA-N 461.584 2.899 0 40 JFAB COc1ccc([C@H](CNC(=O)CN2C(=O)N(C)C3(CCCCC3)C2=O)N2CCCCC2)cc1 9377392 XYHZXXKCNBRCJF-NRFANRHFSA-N 456.587 2.935 0 40 JFAB Cn1c(=O)c2c(SCC(=O)Nc3ccc(F)cc3F)nc(-c3ccccc3)nc2n(C)c1=O 9382369 GMAATCRXDUJGRK-UHFFFAOYSA-N 469.473 2.703 0 40 JFAB CCCCn1c(=O)c(CCC(=O)OCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)nc2ccccc21 9493266 PVWBGRJQQXBBJX-UHFFFAOYSA-N 496.539 2.909 0 40 JFAB CSCC[C@H](NC(=O)COc1ccccc1)C(=O)OCC(=O)c1[nH]c(C)c(C(C)=O)c1C 9585335 POEFXTOPXVLJRI-SFHVURJKSA-N 460.552 2.877 0 40 JFAB CCCCn1c(N)c(N(C)C(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)c(=O)[nH]c1=O 9591257 NKGSSFGVIZRWNB-UHFFFAOYSA-N 452.540 2.904 0 40 JFAB Cc1ccc(-c2csc3ncn(CC(=O)N(C4CC4)[C@@H]4CCS(=O)(=O)C4)c(=O)c23)cc1C 9645285 LSEUQDPOECHFDA-GOSISDBHSA-N 471.604 2.920 0 40 JFAB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(NC(=O)CSc2nccn2C)cc1 9726038 OFGMKNNWZXQCFK-UHFFFAOYSA-N 462.535 2.660 0 40 JFAB COCCN(Cc1nnc(-c2cccs2)o1)C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1 9727427 MMLNOVUUQDJTDV-UHFFFAOYSA-N 476.580 2.871 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccc(COC(C)=O)cc2)c1 9767777 MTTRWSIXASXINT-UHFFFAOYSA-N 489.594 2.869 0 40 JFAB COc1cccc(-c2nnc(SCC(=O)N3CCN(c4ncccn4)CC3)n2Cc2ccco2)c1 9796127 LCYWBNHCANJKDQ-UHFFFAOYSA-N 491.577 2.826 0 40 JFAB CS(=O)(=O)c1ccc2nc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3cccs3)sc2c1 10186988 KUVXINCOXRVEIK-ZDUSSCGKSA-N 471.607 2.553 0 40 JFAB COc1ccc(S(=O)(=O)CCCC(=O)Nc2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)cc1 10218676 OPBYZYQQZVZSGZ-UHFFFAOYSA-N 491.522 2.964 0 40 JFAB CCOC(=O)c1ccccc1NC(=O)Cn1cc(OC)c(=O)cc1CSc1ncccn1 10254943 NXKSGFWVEDTYFD-UHFFFAOYSA-N 454.508 2.755 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)c1 11440055 UKAXXGQUZDELQX-UHFFFAOYSA-N 479.942 2.513 0 40 JFAB COc1ccccc1N1CCN(C(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccccc2)CC1 12139025 CTBBJIZIAXUVDF-UHFFFAOYSA-N 476.562 2.558 0 40 JFAB CCOC(=O)[C@H]1CCCCN1Cn1nc2n(CCCOC)c(=O)c3ccccc3n2c1=S 12522769 YEXXUKIPXSMXDM-GOSISDBHSA-N 459.572 2.592 0 40 JFAB CCn1c(CCC(=O)O[C@@H](C)C(=O)N2[C@@H](C)CCC[C@H]2C)nc2cc(S(=O)(=O)N(C)C)ccc21 12547314 QPKUNUUQUWGHEC-KSZLIROESA-N 492.642 2.960 0 40 JFAB Cc1cc(Br)ccc1NC(=O)CNC(=O)c1nn(-c2ccccc2)c(C)cc1=O 13002543 VUTWDZGVNATPCS-UHFFFAOYSA-N 455.312 2.980 0 40 JFAB O=C(COC(=O)c1ccccc1C(=O)c1ccc2c(c1)OCCO2)NC(=O)NC1CCCC1 13147557 ISYQNLDYSABCMA-UHFFFAOYSA-N 452.463 2.614 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CC(C)(C)NC(C)(C)C3)CC2)cc1OC 13163823 QINFSACTIYOUKK-UHFFFAOYSA-N 467.632 2.530 0 40 JFAB O=C(CN(Cc1ccc2c(c1)OCO2)C(=O)CNC(=O)c1cccs1)NC1CCCCC1 13506562 BCCDPGZCALXGMI-UHFFFAOYSA-N 457.552 2.684 0 40 JFAB CCOC(=O)C1CCN(C(=O)CCCN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)CC1 13679919 QGZXGQCURDQNII-UHFFFAOYSA-N 460.980 2.697 0 40 JFAB Cc1cc(N2CCN(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)nc(C(C)C)n1 13985422 DWQAKDZCXJZGSQ-UHFFFAOYSA-N 457.600 2.655 0 40 JFAB CCCCN(C(=O)c1cc(-c2ccco2)nc2c1c(C)nn2C)c1c(N)n(CCC)c(=O)[nH]c1=O 14168899 DUJQGXUIAXTUFY-UHFFFAOYSA-N 479.541 2.826 0 40 JFAB CCOc1ccc(NC(=O)C[C@@H](NC(N)=O)c2ccc(Cl)cc2)cc1S(=O)(=O)N(C)C 15094954 QZWVKAJLCXPOAI-MRXNPFEDSA-N 468.963 2.727 0 40 JFAB CC(C)(C)c1ccc(C(=O)NCCNC(=O)c2nc(Cn3cc(Br)cn3)no2)cc1 15106279 RXURMPQMTSXBOQ-UHFFFAOYSA-N 475.347 2.534 0 40 JFAB CCCOc1ccc(N2C(=O)C[C@@H](N3CCN(c4cc(CCC)nc(C)n4)CC3)C2=O)cc1 18217975 TWWJOTVHGGDTTJ-JOCHJYFZSA-N 451.571 2.980 0 40 JFAB CC[C@]1(C)NC(=O)N(NC(=O)COC(=O)c2ccccc2NCCc2ccc(Cl)cc2)C1=O 18390814 UOCHUAHNWTWBQL-QHCPKHFHSA-N 472.929 2.903 0 40 JFAB O=C(CON1C(=O)c2ccccc2C1=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 20218723 YITCNCIDDSZFMR-UHFFFAOYSA-N 468.819 2.630 0 40 JFAB Cc1sc2nc(CN3CCN(CCCCN4C(=O)c5ccccc5C4=O)CC3)[nH]c(=O)c2c1C 22248316 NIGUGANRUFTNDY-UHFFFAOYSA-N 479.606 2.795 0 40 JFAB Cc1c(Cl)cccc1N(CC(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1)S(C)(=O)=O 22337523 LWJJZWYFQUNHFL-AWEZNQCLSA-N 458.989 2.695 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1 24613068 WCHKCYKFBOBBLI-UHFFFAOYSA-N 494.541 2.810 0 40 JFAB COc1ccc2nc(SCC(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3N(C)C)[nH]c2c1 24837642 YSLXKEZUKOXLDA-UHFFFAOYSA-N 463.585 2.619 0 40 JFAB COc1ccc2c(COC(=O)c3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3)cc(=O)oc2c1 32946825 IXKAMWBGEWRXRI-SFHVURJKSA-N 473.503 2.616 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc2nnn(OCc3cc(Cl)c4c(c3)OCCCO4)c2c1 40037357 LTDOTSBOZFASMP-UHFFFAOYSA-N 466.947 2.905 0 40 JFAB O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc(C(=O)c2ccccc2)cc1 41107704 NTUFAUMNJQQPLP-UHFFFAOYSA-N 480.542 2.956 0 40 JFAB CN(C)S(=O)(=O)N(CC(=O)NCc1ccc(CN2CCCCC2)cc1)c1ccccc1F 44875152 KTIGWILVCXZZHB-UHFFFAOYSA-N 462.591 2.741 0 40 JFAB COc1ccc([C@H](C)NC(=O)[C@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1OC 44900517 OBXSYFIEVSKNMX-GJZGRUSLSA-N 464.540 2.507 0 40 JFAB O=C(NC[C@@H](O)COc1ccc(C(F)(F)F)cc1)c1ccc(=O)n(CCOc2ccccc2)n1 48354634 OKZNQVZBIGXYJS-QGZVFWFLSA-N 477.439 2.511 0 40 JFAB O=C(NCCc1c[nH]c2ccccc12)[C@@H]1[C@@H]2C=C[C@]3(CN(c4ccc5c(c4)OCO5)C(=O)[C@H]13)O2 100784937 TYISQZWULVEIOK-TYDNGALESA-N 457.486 2.542 0 40 JFAB COc1ccc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5ccccc5Cl)no4)[C@H]3C2=O)cc1OC 101271713 JPRHKWCBFXBGKZ-ZWKOTPCHSA-N 468.857 2.901 0 40 JFAB COc1ccc(CCN2C(=O)[C@@H](CCC(=O)N3CCc4ccccc4C3)N=C2O)cc1OC 101413981 UUNALQIHQNAFOU-HXUWFJFHSA-N 451.523 2.736 0 40 JFAB COc1ccc(-c2nnc(NC(=O)CN(c3ccc(F)cc3)S(=O)(=O)N(C)C)s2)cc1 222610861 ZRBANPOATDLEQK-UHFFFAOYSA-N 465.532 2.604 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 223630840 FDWPMMOSXGAHAK-KRWDZBQOSA-N 466.003 2.822 0 40 JFAB CS(=O)(=O)N(CCCC(=O)NCc1ccccc1CN1CCOCC1)c1ccc(F)c(F)c1 224513040 DMNYALRIVKPCLH-UHFFFAOYSA-N 481.565 2.660 0 40 JFAB CC(C)(C)c1ccc(N(CC(=O)NCc2cccc(CN3CCOCC3)c2)S(C)(=O)=O)cc1 224726461 HJKBJIBQZDLCBP-UHFFFAOYSA-N 473.639 2.899 0 40 JFAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)s2)cc1 224780931 IDDXKIPYWDZWFB-UHFFFAOYSA-N 461.544 2.749 0 40 JFAB O=C1CCC(=O)N1c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1 225082667 SSERODXNCBTFIJ-UHFFFAOYSA-N 491.591 2.706 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 225195358 CJAXVWIZIVVUSA-GOSISDBHSA-N 453.564 2.769 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NCc1ccc(OC(C)C)cc1 225787459 OOZBJEXTANQLRK-UHFFFAOYSA-N 476.595 2.752 0 40 JFAB COc1ccc(N(CC(=O)NCCCn2ccnc2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 408611271 STSAMBUABAGFGE-UHFFFAOYSA-N 472.567 2.611 0 40 JFAB Cc1ccccc1C(=O)NN1C[C@H](C(=O)OCC(=O)Nc2cccc(C(F)(F)F)c2)CC1=O 408660644 UXCCVZFQMBREFT-CQSZACIVSA-N 463.412 2.689 0 40 JFAB CCOc1cc(/C=C2\SC(=O)N(C)C2=O)cc(I)c1OCC(=O)O 408818097 OXFADMBDLNFKCG-WDZFZDKYSA-N 463.249 2.819 0 40 JFAB CCCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O 409337512 YJBVYURWCCJMGF-UHFFFAOYSA-N 463.556 2.638 0 40 JFAB CCn1c(SCCN2CCCCC2)nnc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1 923728 LLKZWAFUOXRWLV-UHFFFAOYSA-N 465.645 2.564 0 40 JFAB COc1ccc(CCNC(=O)Cn2nnc3sc(-c4ccccc4)cc3c2=O)cc1OC 1320991 RKVMKFOQWMUKQL-UHFFFAOYSA-N 450.520 2.896 0 40 JFAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1cccnc1)Cc1nnnn1Cc1ccco1)OCCO3 1373954 UYQNUMNUSMQHHO-UHFFFAOYSA-N 485.504 2.525 0 40 JFAB COc1cc(NC(=O)CN2C(=O)N[C@](C)(c3cccc(Br)c3)C2=O)cc(OC)c1 2624667 LTFHQWZPDFLODT-HXUWFJFHSA-N 462.300 2.872 0 40 JFAB CC[C@H](C)NC(=O)CSC1=Nc2ccccc2C2=N[C@H](CC(=O)NCc3ccco3)C(=O)N12 2967877 QBJLQEFPQHJWTN-KBXCAEBGSA-N 467.551 2.593 0 40 JFAB COc1cc(C(=O)OCC(=O)Nc2sccc2C(N)=O)ccc1OCc1c(C)noc1C 3358202 ONLGCUIAKIJWMR-UHFFFAOYSA-N 459.480 2.835 0 40 JFAB COc1ccccc1C(=O)N(Cc1ccco1)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C 8834607 QWHRMNFJBVIGSV-UHFFFAOYSA-N 455.492 2.510 0 40 JFAB CNC(=O)NC(=O)[C@H](OC(=O)c1ccc2c(c1)C(=O)N(CCC(C)C)C2=O)c1ccccc1 8880099 IHFSRPZZORVWEV-LJQANCHMSA-N 451.479 2.682 0 40 JFAB Cc1cccc(OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c1 8894664 ZGTOBTYFIWAOKR-UHFFFAOYSA-N 459.568 2.634 0 40 JFAB Cc1c(CC(=O)N[C@@H]2CCS(=O)(=O)C2)c(=O)oc2cc3c(cc12)CCC1(CCCCC1)O3 9304106 IAUAVOLEHZDLST-QGZVFWFLSA-N 459.564 2.975 0 40 JFAB Cc1ccc(N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)CC2=O)cc1C 9356477 AKASPFZRMHEMGJ-QGZVFWFLSA-N 465.535 2.886 0 40 JFAB CC(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)CCNS(=O)(=O)c2ccc(F)c(Cl)c2)cc1 9493428 PFGKDFHNGWSUBD-CYBMUJFWSA-N 470.906 2.921 0 40 JFAB O=C(NCCC1=CCCCC1)C(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1cccs1 9746752 RMDKBOIZYKKIIA-SFHVURJKSA-N 453.630 2.804 0 40 JFAB Cc1cn2c3c(=O)n(CC(=O)OCc4ccccc4)c(=O)n(C)c3nc2n1-c1cccc(Cl)c1 9829413 YLPXDFYKJWZAKZ-UHFFFAOYSA-N 477.908 2.844 0 40 JFAB CC(C)[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc2c(c1)OCCO2 9950873 PAYIRQDHVPWLBE-QFIPXVFZSA-N 460.552 2.606 0 40 JFAB COc1cccc(OC)c1C(=O)O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)NC(C)C)cc1 9962044 QFZNQXVVHPCKGL-AWEZNQCLSA-N 450.513 2.575 0 40 JFAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)NCCN(C)C)c2)cc1Br 12532653 SMWQADLALAHQNK-UHFFFAOYSA-N 456.362 2.550 0 40 JFAB CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2C(=O)NCCCOC)cc1 12551979 HCBJYFSOHWIAKT-UHFFFAOYSA-N 452.529 2.670 0 40 JFAB COc1cccc(-c2noc(COC(=O)CCNS(=O)(=O)c3ccc(Cl)cc3)n2)c1 12689930 PSDXNTAQZOHHSR-UHFFFAOYSA-N 451.888 2.810 0 40 JFAB COCCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)[C@H]1CN(C(C)=O)c2ccccc2O1 12691768 OPVUZOLTCSVGRS-HXUWFJFHSA-N 479.455 2.933 0 40 JFAB O=C(CSc1nc2ccccc2c(=O)n1C1CC1)NCC1(N2CCOCC2)CCCCC1 12853746 JWLFQLYJUHROJX-UHFFFAOYSA-N 456.612 2.975 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)CCN3C(=O)CSc4ccccc43)CC2)cc1 12932535 MYHSZLBSEMFVQC-UHFFFAOYSA-N 473.620 2.747 0 40 JFAB O=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCN(C[C@@H]2CCCO2)CC1 13112436 BYTYRKXVIDUFJL-QFIPXVFZSA-N 463.644 2.507 0 40 JFAB COc1cc2cc(C(=O)NCCC(=O)N3CCN(Cc4ccccc4)CC3)[nH]c2cc1OC 13690700 BADYVCOKYGOJQP-UHFFFAOYSA-N 450.539 2.649 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCc2nc3ccccc3n2C(F)F)cc1 14902572 KAVWYKQRGJPUDT-LBPRGKRZSA-N 466.466 2.800 0 40 JFAB O=C(C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)N1CCN(c2ncccn2)CC1 17299073 RRQBHUQTQNDBJS-UHFFFAOYSA-N 484.409 2.533 0 40 JFAB CCOc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)cc1 19077398 FZHBSUOLGOCLHS-DHZHZOJOSA-N 458.565 2.636 0 40 JFAB Cc1ccc(S(=O)(=O)Cn2nnnc2[C@@H](C(C)C)N2CCN(Cc3ccco3)CC2)cc1 19211176 NNDPTYPYMCWQQQ-OAQYLSRUSA-N 458.588 2.521 0 40 JFAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)NCc2ccc(OC)c(OC)c2)cc1C 20015642 FSXCRXJWFAURHO-UHFFFAOYSA-N 450.557 2.738 0 40 JFAB COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3ccccc3OC)CC2)c1 20018068 ATMLZFOHMDDARK-MRXNPFEDSA-N 462.568 2.991 0 40 JFAB CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)Nc1nccs1 20416378 VYFQFGRUCUQDCP-UHFFFAOYSA-N 470.577 2.591 0 40 JFAB CN(C)CCN(C)[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CN(Cc1ccc(Cl)cc1)Cc1cccc(Cl)c1 20464687 DUUWROKLMMKPGJ-WSOYEBOPSA-N 496.479 2.978 0 40 JFAB biogenic,in-vitro COc1ccc(S(=O)(=O)NCCNC(=O)CCc2c(C)nc3c4ccccc4nn3c2C)cc1 22987602 PGIIZSJPEOVPQK-UHFFFAOYSA-N 481.578 2.535 0 40 JFAB CSc1nc2nc(C)c(CCC(=O)OCC(=O)c3ccc(CCCNC(C)=O)cc3)c(C)n2n1 23329380 ZSGJYNQNIRCQTM-UHFFFAOYSA-N 483.594 2.890 0 40 JFAB O=S(=O)(NC[C@@H](c1ccccc1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1)c1ccccc1 25436451 GJFARJMYYRUXQA-VWLOTQADSA-N 499.658 2.854 0 40 JFAB CCOC(=O)c1c(NC(=O)[C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)sc(C(=O)NC)c1C 28502410 VYJLKQPFYBQIRN-CYBMUJFWSA-N 459.524 2.593 0 40 JFAB O=C(CN1CCN(C(=O)/C=C/C(=O)N2CCCc3ccccc32)CC1)Nc1ccccc1Cl 32716711 GJZQGZVXTUFSSI-VAWYXSNFSA-N 466.969 2.958 0 40 JFAB Cc1csc(N2CCN(CC(=O)N3c4ccccc4NC(=O)C[C@H]3C(F)(F)F)CC2)n1 32913415 YXNGFNUVPYVZKL-INIZCTEOSA-N 453.490 2.880 0 40 JFAB CCOCCCNC(=O)c1nc(-c2cccc(OC)c2)cc2c1nc(C)n2[C@@H]1CCS(=O)(=O)C1 41104885 GSTIIDFNQXTDLV-GOSISDBHSA-N 486.594 2.931 0 40 JFAB COC(=O)c1cc(NS(=O)(=O)c2c(C)cc(C)c(NS(C)(=O)=O)c2C)c(F)cc1F 48286265 ATHKGQGXXOCMJJ-UHFFFAOYSA-N 462.496 2.849 0 40 JFAB CC(=O)NC1(C(=O)Nc2nc(-c3ccc(S(=O)(=O)N(C)C)cc3)cs2)CCCCC1 48325269 HYKXWBDAESWTED-UHFFFAOYSA-N 450.586 2.838 0 40 JFAB COc1cccc(NC(=O)[C@H](C)N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)c1 62274213 DDEGFPUQLJRRAL-HNNXBMFYSA-N 482.400 2.791 0 40 JFAB COc1ccc(OC)c(NC(=O)Cn2nnc(C(=O)Nc3cc(OC)ccc3OC)c2C)c1 71327432 NXXIUNUHJAUZJR-UHFFFAOYSA-N 455.471 2.512 0 40 JFAB NS(=O)(=O)c1ccc(CNC(=O)C2CN(c3nc4c(C(F)(F)F)cccc4s3)C2)cc1 77191810 NDXSCWYFRXEBST-UHFFFAOYSA-N 470.498 2.715 0 40 JFAB O=c1[nH]c(CN2CCN(S(=O)(=O)c3ccccc3Cl)CC2)nc2sc3c(c12)CCC3 89821214 JWWWTVQXPPSHAH-UHFFFAOYSA-N 465.000 2.633 0 40 JFAB CC[C@@H](OC(=O)[C@H]1[C@@H]2C=C[C@]3(CN(c4cc(C)cc(C)c4)C(=O)[C@H]13)O2)C(=O)NC1CCCC1 100442967 YLPKDSMBYDEWEI-ANQNUPMTSA-N 452.551 2.970 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O 222627995 BWFJJOLOWLMRCD-QGZVFWFLSA-N 479.574 2.544 0 40 JFAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 223115277 WVNMRKMGKOIYJY-RBUKOAKNSA-N 492.617 2.771 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 223433515 DZBRHVPNUPQMRY-HXUWFJFHSA-N 496.029 2.976 0 40 JFAB O=S(=O)(NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(Br)cc1 224300960 QHZMFCHQLGOTCW-UHFFFAOYSA-N 489.413 2.591 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C 224385893 HVWLEEFZWORHOG-FQEVSTJZSA-N 496.580 2.521 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 224858546 TXRUQMDVAIMBEJ-QGZVFWFLSA-N 479.574 2.544 0 40 JFAB COCCCNC(=O)c1ccccc1NS(=O)(=O)c1nnc(NC(=O)c2ccccc2C)s1 225068190 XSVHCENWOHVTJC-UHFFFAOYSA-N 489.579 2.666 0 40 JFAB O=C(NC[C@H]1COc2ccccc2O1)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 225259838 ODJMXXNLZPTFTI-CYFREDJKSA-N 480.542 2.740 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 225388141 QQCKMOLPZFAAJW-QGZVFWFLSA-N 466.003 2.886 0 40 JFAB CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 225438200 NZCUHIMGYVRIPY-WOJBJXKFSA-N 489.638 2.836 0 40 JFAB CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 225447727 VVLTUGHQLPBIAH-NHCUHLMSSA-N 473.639 2.990 0 40 JFAB O=C(C[C@@]1(COc2cccc(Cl)c2)CCCN(C(=O)CCn2ccnc2)C1)N1CCOCC1 257201425 AHQVYSGIWRKKFO-DEOSSOPVSA-N 474.989 2.863 0 40 JFAB COc1ccc(CCNC(=O)[C@H]2CN(C)C[C@@H]2c2cccc(CNCc3cnc(OC)nc3)c2)cc1 257281197 OOBWVFAUAQIALA-FTJBHMTQSA-N 489.620 2.788 0 40 JFAB CCc1nc(NC(=O)CN2C[C@]3(NC(C)=O)CN(C(C)=O)CC[C@@H]3[C@H]2c2ccccc2)sc1C 257328161 XEKUYXNJYPXNHD-QFZRFWILSA-N 483.638 2.753 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(c4ccccc4F)CC3)C2)cc1OC 408557742 HQJKKGSMYVSTOB-SFHVURJKSA-N 491.585 2.592 0 40 JFAB CCc1ccccc1NC(=O)COc1ccc(N2C[C@H](C(=O)NC[C@@H]3CCCO3)CC2=O)cc1 408615571 QUHHZZZDQMGABS-KNQAVFIVSA-N 465.550 2.915 0 40 JFAB COC[C@H](C)NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(OC)c(Cl)c1 408618103 CRWPYNPSRBNVKD-INIZCTEOSA-N 454.976 2.733 0 40 JFAB O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2)C1)Nc1ccc(Cl)cc1Cl 408657289 OWRIAFYYFVNXPU-CYBMUJFWSA-N 450.278 2.669 0 40 JFAB CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccccc3O)c2=O)=N[C@@H]1c1ccc(O)c(OCC)c1 408732440 RLPIGRHLVGMZCO-VLOXRPPESA-N 480.542 2.717 0 40 JFAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCOCC2)C12CN(Cc1ccc(-n3ccnc3)cc1)C2 1549174898 UQDBIXHEOQBJFX-AREMUKBSSA-N 499.615 2.934 0 40 JFAB COc1c2c(cc3c1[C@H](c1c(O)n(-c4cccc(C)c4)c(S)nc1=O)N(C)CC3)OCO2 1322953 UCYDJWXCZOUPEJ-GOSISDBHSA-N 453.520 2.850 0 40 JFAB biogenic O=C(c1ccc(F)cc1F)N1CCC[C@@H](c2nc(=O)c3nnn(Cc4ccccc4)c3[nH]2)C1 1334882 YGVFEVHOAYIXCD-OAHLLOKOSA-N 450.449 2.861 0 40 JFAB CC1CCC2(CC1)NC(=O)N(NC(=O)CSc1nnc(C3CC3)n1-c1ccccc1)C2=O 2649691 ZOAKMYIFXQIAGK-UHFFFAOYSA-N 454.556 2.769 0 40 JFAB CCCCCN(C(=O)COC(=O)c1ccc(Br)o1)c1c(N)n(CCCC)c(=O)[nH]c1=O 8686881 YTRVKEPKAXPKSE-UHFFFAOYSA-N 499.362 2.655 0 40 JFAB CCOC(=O)c1ccc(-n2c(C)cn3c4c(=O)n(Cc5ccc(C)cc5)c(=O)n(C)c4nc23)cc1 9149686 MHWYXGNGPKIVLI-UHFFFAOYSA-N 471.517 2.980 0 40 JFAB CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)CN1CCC[C@@H](C(=O)OCC)C1 9216052 OYBIDDBYSQBYJJ-CQSZACIVSA-N 461.515 2.575 0 40 JFAB COc1ccc(N2C(SCC(=O)OCc3ccccc3)=N[C@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1 9303534 JGWBVKZZTOOEFL-HKUYNNGSSA-N 476.576 2.522 0 40 JFAB O=C(Nc1nnc(C2=COCCO2)o1)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 9427803 ANAKGSHYFUEVBD-UHFFFAOYSA-N 468.491 2.809 0 40 JFAB Cc1ccc(-n2nc(C)c(NC(=O)CN3C(=O)N[C@](C)(c4ccc5c(c4)OCO5)C3=O)c2C)cc1 9497987 QGHWZRNNBREWQC-RUZDIDTESA-N 475.505 2.932 0 40 JFAB CCOC(=O)c1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCCC3)c3ccccc23)cc1 9519645 VDTJUMBKPHIPKI-UHFFFAOYSA-N 497.573 2.853 0 40 JFAB CS(=O)(=O)c1ccc(-c2csc(NC(=O)[C@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)n2)cc1 9620218 CWMTUCTVTHDNPO-HNNXBMFYSA-N 499.570 2.976 0 40 JFAB O=C(C[C@@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1 9713643 SSMZLCITOZXCTO-FQEVSTJZSA-N 480.546 2.768 0 40 JFAB COc1ccc(S(=O)(=O)NC[C@H](c2ccco2)S(=O)(=O)c2ccccc2)cc1OC 9740314 GYQVWMXYJAWNEF-HXUWFJFHSA-N 451.522 2.790 0 40 JFAB CCOc1ccc([C@@H]2NC(=O)NC(CS(=O)(=O)c3cccc(Cl)c3)=C2C(=O)OC)cc1 10273553 IEZLOSHXRNYGCD-IBGZPJMESA-N 464.927 2.994 0 40 JFAB COc1cc(Cl)c(C)cc1NS(=O)(=O)c1cc(N2C(=O)CCS2(=O)=O)ccc1OC 11997897 ZLYHHQSWZRPQKY-UHFFFAOYSA-N 474.944 2.533 0 40 JFAB CC(C)(C)c1nnc2sc(SCC(=O)Nc3ccc(N4CCCC4=O)cc3)nn2c1=O 12600927 YDIHRYXPVJLURE-UHFFFAOYSA-N 458.569 2.701 0 40 JFAB Cc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1 12896748 DXTHASTUSXPVKF-QHCPKHFHSA-N 478.618 2.852 0 40 JFAB COc1cccc(NC(=O)N2CCC(NC(=O)[C@@H](Cc3ccccc3C)NC(C)=O)CC2)c1 13084901 DAOYNWCBSMYJJG-HSZRJFAPSA-N 452.555 2.864 0 40 JFAB O=C(CCc1nc(-c2cccs2)no1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 13114265 FLWTZWMWFZHHKM-MHWRWJLKSA-N 458.565 2.876 0 40 JFAB COc1ccc(CCn2nnnc2CN2CCN(c3nc4ccccc4s3)CC2)cc1OC 13505588 SQIQOQKLLPKERD-UHFFFAOYSA-N 465.583 2.865 0 40 JFAB Cc1cc(-n2c(C)cc(C(=O)OCC(=O)N(c3ccccc3)[C@H]3CCS(=O)(=O)C3)c2C)no1 16046704 CWNNWUSLJDSXAO-IBGZPJMESA-N 471.535 2.768 0 40 JFAB COc1cc(C(=O)OCC(=O)N[C@@H](C)c2cc3ccccc3o2)ccc1OCC(=O)N1CCOCC1 18281502 VZWRMMUHAXPKPR-KRWDZBQOSA-N 496.516 2.713 0 40 JFAB COc1ccc(C(=O)Nc2nnc(S(=O)(=O)N3c4ccccc4C[C@H]3C)s2)cc1OC 20486307 WITMWQRBKHQDRB-GFCCVEGCSA-N 460.537 2.948 0 40 JFAB CC(C)CN(C(=O)CCc1nc(-c2cccs2)no1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 21589203 MLKMRRMEATVJBL-UHFFFAOYSA-N 460.560 2.508 0 40 JFAB CSCC[C@@H](NC(=O)c1ccco1)C(=O)N1CCN(S(=O)(=O)c2c(C)cc(C)cc2C)CC1 26946293 HQLVLSIINBXTLC-LJQANCHMSA-N 493.651 2.589 0 40 JFAB CNC(=O)[C@@H]1CN(C(=O)c2sc3nc4n(c(=O)c3c2C)CCCCC4)c2ccccc2O1 32772536 RHBIACPRDAXEGV-INIZCTEOSA-N 452.536 2.647 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)CCCOc3ccccc3)CC2)c(C)c1 32910422 LKZKWFDLPPIDEM-UHFFFAOYSA-N 474.579 2.539 0 40 JFAB COc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(CCc3ccc(OC)c(OC)c3)C2)cc1Cl 32957333 CKFORQUVWBXJDN-INIZCTEOSA-N 490.940 2.939 0 40 JFAB COCCCNC(=O)CN1CCN(C(=O)c2cc3c(C)nn(Cc4ccc(C)cc4)c3s2)CC1 35380115 OFDDHWULBAXPBT-UHFFFAOYSA-N 483.638 2.673 0 40 JFAB CC(C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CC(=O)N3CCC(O)CC3)cc2)cc1 44038769 ZPYYKUKZPQMKRF-UHFFFAOYSA-N 459.568 2.608 0 40 JFAB CCN1CCN(c2ccccc2NC(=O)c2ccc3c(c2)SC2=NS(=O)(=O)CCN23)CC1 58014673 XUEGHNFIFNAFNU-UHFFFAOYSA-N 471.608 2.692 0 40 JFAB Cc1ccc(Cn2nc(C)c(C(=O)N3CCC(C(=O)N4CCC(C(N)=O)CC4)CC3)c2Cl)cc1 72264316 KVRLVBCDJLZTAA-UHFFFAOYSA-N 486.016 2.778 0 40 JFAB CC(C)(CNC(=O)NCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)N1CCOCC1 89761769 MQFDRPPEILYHCA-UHFFFAOYSA-N 471.568 2.628 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@H](C)C(=O)NCc3cccc(Cl)c3)C2)cc1 95471234 HZIXDAKKVUBCJC-AEFFLSMTSA-N 494.013 2.570 0 40 JFAB C[C@@H]1[C@@H](NC(=O)COC(=O)CCNS(=O)(=O)c2cccc(C(F)(F)F)c2)CCC[C@H]1C 102262932 SKLMEMUEYGVTPB-KEYYUXOJSA-N 464.506 2.858 0 40 JFAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(O)cc3Br)C2=O)o1 109305927 IBMDINNUIWZVHZ-XGICHPGQSA-N 451.229 2.636 0 40 JFAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 222893546 TYMLMVDARBDZPT-FFZOFVMBSA-N 457.546 2.799 0 40 JFAB COC(=O)CSc1nnc(NC(=O)CCCN(c2cc(C)ccc2C)S(C)(=O)=O)s1 223068261 AKDHBCNCJZUTFH-UHFFFAOYSA-N 472.614 2.605 0 40 JFAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225186729 KXLMHEGURRZBDU-BHIFYINESA-N 453.583 2.970 0 40 JFAB C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1nc(-c2ccc(Cl)cc2)no1 225298578 JFJPQJNHSNPEOS-CYBMUJFWSA-N 464.931 2.870 0 40 JFAB CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 225447878 HKTGIHDAAVPYNK-QFIPXVFZSA-N 499.633 2.987 0 40 JFAB CN(C[C@]1(O)CCCN(c2ccnc3ccncc23)C1)C(=O)c1cccc(Cn2ccnc2)c1 257254973 KFONEVKUKUGYKH-AREMUKBSSA-N 456.550 2.978 0 40 JFAB CC(=O)N1CCC(C(=O)NC[C@H]2C[C@@]3(C)[C@@H](O)CCCC[C@H]3N2C(=O)OC(C)(C)C)CC1 257298825 RNKWDGJKNDBZSU-MTXNFPGFSA-N 451.608 2.680 0 40 JFAB COC(=O)COc1ccccc1/C=C1\SC(=O)N(CC(=O)N2CCc3ccccc3C2)C1=O 409378028 MRIKKEUBHTUKDG-NDENLUEZSA-N 466.515 2.860 0 40 JFAB O=C(CCN1CCCC1)N1CCCCC2(CO)CCN(CC2)C(=O)c2ccccc2OCC1 643579169 VHXBPHNDAKOTDM-UHFFFAOYSA-N 457.615 2.779 0 40 JFAB CCn1nnnc1-c1ccc(OC)c(S(=O)(=O)Nc2ccc(I)cc2)c1 624160 ADRNPVHVFNQTMV-UHFFFAOYSA-N 485.307 2.774 0 40 JFAB COC(=O)c1ccc(S(=O)(=O)N(Cc2cc3ccc(C)cc3[nH]c2=O)C[C@@H]2CCCO2)cc1 913881 GBHRKXPEQZXVQJ-FQEVSTJZSA-N 470.547 2.993 0 40 JFAB COc1ccc(NC(=O)[C@@H](NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)C(C)C)cc1OC 2094076 HXXRRFGSKUGTEO-DGGJZMOXSA-N 468.554 2.658 0 40 JFAB biogenic O=C1Nc2ccc(Cl)cc2/C1=c1/sc2n(c1=O)CN(c1cccc(Br)c1)CN=2 2351572 YYJJPLGVINQDHS-NXVVXOECSA-N 475.755 2.532 0 40 JFAB CCOC(=O)c1c(NC(=O)COC(=O)c2cccnc2Cl)sc(C(=O)N(C)C)c1C 3523762 PTCCRFBEWWQAPK-UHFFFAOYSA-N 453.904 2.779 0 40 JFAB COc1ccc(OC)c(S(=O)(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(-c3ccco3)nn2C)c1 8635408 QZPGZLYNXGRIRZ-SCTDSRPQSA-N 486.594 2.854 0 40 JFAB biogenic,in-vitro COc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3cccc(F)c3)cc2)nn1 8690291 KTELXNWVZGFTBL-UHFFFAOYSA-N 461.500 2.552 0 40 JFAB Cc1c(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cncn4)cc3)CC2)c(C)c1C 8704170 MIKQIPIFMAWHIY-UHFFFAOYSA-N 467.595 2.956 0 40 JFAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)CN1C(=O)C(=O)c2ccccc21 9125774 KHSJMMOJLSVTFK-UHFFFAOYSA-N 453.804 2.985 0 40 JFAB COc1ccc(OC)c(NC(=O)[C@H]2C[C@H]([C@@H](C)O)N[C@]23C(=O)Nc2c(C)cc(Cl)cc23)c1 9129896 GCXJFLIZOGQBMB-ZBLLNPCUSA-N 459.930 2.811 0 40 JFAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)c1cc2ccccc2oc1=O 9139719 RADIJCFIBIZVSL-UHFFFAOYSA-N 483.546 2.666 0 40 JFAB CCOc1ccc(NC(=O)CSc2nc(-c3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)cc1 9382373 KLZNVPDBTUAFGZ-UHFFFAOYSA-N 477.546 2.824 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2cc(OC)c(OC)cc2OC)cc1 9509815 CPTRMYUKGOAJRG-UHFFFAOYSA-N 480.539 2.538 0 40 JFAB Nc1nc(SCC(=O)N2CCc3ccccc32)[nH]c(=O)c1NC(=O)c1ccc(Cl)cc1 9518145 LUKLIDVYCDJQIJ-UHFFFAOYSA-N 455.927 2.939 0 40 JFAB NC(=O)c1ccc(-c2nnn(CC(=O)N3N=C(c4cccs4)C[C@@H]3c3cccs3)n2)cc1 9579856 VMZLJUNSDJWGOW-MRXNPFEDSA-N 463.548 2.940 0 40 JFAB COc1ccccc1-c1nnc(NC(=O)c2ccc(S(=O)(=O)N(C)C[C@@H]3CCCO3)cc2)o1 9599617 ZHNFHUHIKJQUCH-INIZCTEOSA-N 472.523 2.797 0 40 JFAB COc1ccc(CCNC(=O)CSc2nnc(-c3ccc(NC(C)=O)cc3)n2C)cc1OC 9833725 OPENVQVJONXSCM-UHFFFAOYSA-N 469.567 2.909 0 40 JFAB Cc1ccc(S(=O)(=O)NC2CCCCC2)cc1C(=O)N[C@@H](C)c1ccc(S(N)(=O)=O)cc1 10277151 NPIKZJSXTKWGFZ-INIZCTEOSA-N 479.624 2.744 0 40 JFAB COc1cc(C(=O)OCC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc(OC)c1OC 10717855 CJSCVZOKTVKTOW-UHFFFAOYSA-N 477.535 2.927 0 40 JFAB COc1ccc2c(C)c(CCC(=O)N3CCN(S(=O)(=O)c4ccc(C)s4)CC3)c(=O)oc2c1 10849574 KEPDWUWQNQRIOX-UHFFFAOYSA-N 490.603 2.946 0 40 JFAB CNC(=O)C1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)CC1 12100650 HMUFKYYNLTXZMM-UHFFFAOYSA-N 495.951 2.744 0 40 JFAB O=C(C[S@](=O)CC(=O)N(CC(=O)NC1CCCC1)c1ccccc1F)Nc1ccc(F)cc1 12709353 JXBBPAFZHMSXKV-MGBGTMOVSA-N 477.533 2.744 0 40 JFAB O=C(CN1C(=O)C(=O)N(CCc2cccs2)C1=O)Nc1ccccc1C(=O)c1ccccc1 12736651 BDWHVCCHWMERIC-UHFFFAOYSA-N 461.499 2.951 0 40 JFAB COC(=O)c1cccc2c1CCCN2C(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1 12919279 ASTVIHTVDHELDZ-UHFFFAOYSA-N 460.527 2.992 0 40 JFAB Cc1cc(NC(=O)[C@@H](C)SCC(=O)N(C)CC(=O)Nc2ccccc2Br)no1 13005471 YMSMINKFURROIE-GFCCVEGCSA-N 469.361 2.903 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)CN(C)CC(=O)Nc2ccc(C)cc2)c1 13059898 MLUWYFCRFARIQM-UHFFFAOYSA-N 460.600 2.843 0 40 JFAB O=C(CN(Cc1cccs1)C(=O)CCC(=O)Nc1nccs1)NCc1ccc2c(c1)OCO2 13502009 VMOWICXGZUGCNH-UHFFFAOYSA-N 486.575 2.997 0 40 JFAB COc1cc(CN2C(=O)[C@](NC(=O)c3ccc(OC)c(OC)c3)(C(F)(F)F)N=C2O)cc(OC)c1 13786573 CNQXEVWWXBIZKZ-OAQYLSRUSA-N 497.426 2.666 0 40 JFAB COc1ccc(S(=O)(=O)N(CC(=O)NC[C@H]2CCCO2)c2ccc(Cl)cc2)cc1OC 14154653 CLIROLMYJYDIBQ-QGZVFWFLSA-N 468.959 2.848 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)[C@H](C)N1C(=O)c2ccc(C)cc2C1=O 15712654 MLXUMQGQBQPPLG-INIZCTEOSA-N 469.563 2.599 0 40 JFAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)NCc3ccc4c(c3)OCO4)cc2)C1 16035717 PWPCLJAQDPCADH-CALCHBBNSA-N 488.562 2.555 0 40 JFAB COCCCn1cc(C(=O)N2CCN(Cc3ccccn3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 16839176 HAOPVGPOEUTWDY-UHFFFAOYSA-N 486.576 2.528 0 40 JFAB Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)c1ccc2c(c1)CCN2S(C)(=O)=O 20007149 YVDJROXBVSZMNN-UHFFFAOYSA-N 480.384 2.790 0 40 JFAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCN(Cc3ccccc3)CC2)C1=O 21005143 QMAZWTLYQURWOD-HHHXNRCGSA-N 456.546 2.951 0 40 JFAB CCn1c(CCC(=O)N2CCN(c3cccc(C)c3)CC2)nc2cc(S(=O)(=O)N(C)C)ccc21 21965631 IOWKOQUVVSFRIN-UHFFFAOYSA-N 483.638 2.896 0 40 JFAB CC1CCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccc(OC(F)(F)F)cc2)CC(=O)N3)CC1 22610158 OLSCUSWFOOTFJZ-AWEZNQCLSA-N 465.432 2.969 0 40 JFAB O=C(CN1CCN(CC(=O)Nc2cccc(F)c2)CC1)NCC1(N2CCCCC2)CCCCC1 22790281 KCVBVEDIIBVBSY-UHFFFAOYSA-N 473.637 2.687 0 40 JFAB COCCCN(C(=O)CCSc1ccc(F)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 23078614 KUBAAAPMBGTLRJ-UHFFFAOYSA-N 486.569 2.858 0 40 JFAB COc1ccc(CN2CCN(C(=O)CN3C(=O)[C@@H](C)N(c4ccc(C)cc4)C3=O)CC2)cc1F 23738391 DEDBHMLFFOBDRL-GOSISDBHSA-N 468.529 2.644 0 40 JFAB O=C(Nc1ccc(-n2ccnc2)nc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1 24749861 NHQIVSFIQPZPPR-UHFFFAOYSA-N 496.593 2.531 0 40 JFAB O=C(c1ccc(N2CCCCC2=O)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 25171889 KIAAGVKUYNNFMC-UHFFFAOYSA-N 467.591 2.839 0 40 JFAB O=C(CN(Cc1ccccc1)C(=O)CN1C(=O)C(=O)c2ccccc21)Nc1ccc2c(c1)OCO2 25185640 OWTWNQXVWOFJNQ-UHFFFAOYSA-N 471.469 2.612 0 40 JFAB CCOC(=O)C1CCN(C(=O)[C@@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)CC1 26113225 UKJKDCWXAQWVGI-QFIPXVFZSA-N 472.563 2.586 0 40 JFAB COc1ccc(CCNC(=O)CN(C)Cc2ccc(C(=O)NCC(F)(F)F)cc2)cc1OC 27295879 MCPBIGXERFGAIO-UHFFFAOYSA-N 467.488 2.787 0 40 JFAB CCn1c(=O)n(CCC(=O)N2CCN(Cc3cc(OC)ccc3OC)CC2)c2ccccc21 29985484 ZUTBJMWOFBUOMD-UHFFFAOYSA-N 452.555 2.575 0 40 JFAB CC[C@@H](c1nnc(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)o1)N(C)C 32691555 XTWLAXOFYBNWIG-KRWDZBQOSA-N 467.617 2.988 0 40 JFAB C[C@@H]1CCCC[C@@H]1n1c(SCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)nnc1-c1cccnc1 32910912 OJVIPSHJPBMIRS-NXHRZFHOSA-N 463.629 2.829 0 40 JFAB CCCn1c(=O)c2ccc(C(=O)N[C@@H](C)CC)cc2n2c(SCC(=O)NC(C)(C)C)nnc12 33256629 JFMYVNOMTNCIJE-AWEZNQCLSA-N 472.615 2.989 0 40 JFAB Cc1cccc(CNC(=O)c2nnsc2NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c1 33436079 YAIGPRGGGKAYCL-SJORKVTESA-N 464.551 2.589 0 40 JFAB CC(C)[C@@H](C)NC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1 34879011 PEDZPQCCNMSKIJ-CYBMUJFWSA-N 466.829 2.570 0 40 JFAB COc1ccc(NC(=O)CN2CCC3(CC2)N=C(c2ccc(C)c(C)c2)C(=O)N3)c(OC)c1 35430814 VYBIFYMOCHMINE-UHFFFAOYSA-N 450.539 2.670 0 40 JFAB COc1cc2c(cc1OC)-c1c(c(C(=O)NCCN3CCOCC3)nn1-c1ccccc1F)C2 36357079 LWHBSGKJWIWPGG-UHFFFAOYSA-N 466.513 2.662 0 40 JFAB COc1cccc(CNC(=O)C(=O)NC[C@H](c2ccco2)N2CCN(c3ccccc3F)CC2)c1 56945820 ZSFDVWHECRAYML-HSZRJFAPSA-N 480.540 2.723 0 40 JFAB COC(=O)C1=C(CN2CCN(c3cccc(OC)c3)CC2)NC(=O)N[C@H]1c1ccccc1Cl 57414972 CNXNAODPILIGCD-QFIPXVFZSA-N 470.957 2.952 0 40 JFAB CN(Cc1ccccc1)CC1CCN(CC(=O)NN2C(=O)N[C@](C)(CCc3ccccc3)C2=O)CC1 62620894 FXBFGMDKJBPEME-MUUNZHRXSA-N 491.636 2.805 0 40 JFAB O=S1(=O)CC[C@H](N(Cc2cccnc2)S(=O)(=O)c2ccc(F)c(C(F)(F)F)c2)C1 95369564 HTQZOUGIGUARIC-ZDUSSCGKSA-N 452.451 2.618 0 40 JFAB CCS(=O)(=O)Nc1ccccc1C(=O)C[C@]1(O)C(=O)Nc2ccc(Br)cc21 95939597 MVXHXRFEKGZIJL-GOSISDBHSA-N 453.314 2.623 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 222719585 VIZMPOCEENNCTC-CWRNSKLLSA-N 466.365 2.798 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 222905643 JDYDDTVBTJWKNH-HNNXBMFYSA-N 469.966 2.799 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 223453219 BQGPOWOWBLSULA-HXUWFJFHSA-N 482.002 2.523 0 40 JFAB CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 223532159 DKSHBWSCQVRTHZ-IBGZPJMESA-N 477.602 2.968 0 40 JFAB COC(=O)[C@]1(CCSC)N[C@H](c2ccc(O)cc2)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21 245230207 NKHFTZBGCLGXNM-ISJRUSPKSA-N 458.511 2.646 0 40 JFAB COc1ccc(-c2csc(NC(=O)CN3C[C@@H](O)[C@H](Oc4ccc(C(=O)O)cc4)C3)n2)cc1 257253705 JZYYWTWBVBRDNC-WOJBJXKFSA-N 469.519 2.580 0 40 JFAB COc1ccc(CN(C(=O)CN(c2cccc(F)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1 260704499 AVQSDBVPNJXOAM-QGZVFWFLSA-N 479.574 2.542 0 40 JFAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N[C@H](C)COc1ccc(OC)cc1 260746042 QLWYZOUEENAEFT-IIBYNOLFSA-N 450.557 2.832 0 40 JFAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 260911783 QNXPALOVEBBFOO-ROUUACIJSA-N 463.575 2.924 0 40 JFAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)[C@H](C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 408704523 OZYDYZZWUBVTRW-CVEARBPZSA-N 475.567 2.779 0 40 JFAB NS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)Nc2ccc(NC(=O)c3cccs3)cc2)c1 502336831 IVYWNWNTFLDQQW-UHFFFAOYSA-N 486.575 2.737 0 40 JFAB O=C1NCCOCCOc2ccc(C(=O)NCCc3nccs3)cc2Cc2cccc1c2 643573569 YVGFDLPBQVWQRQ-UHFFFAOYSA-N 451.548 2.845 0 40 JFAB Cc1ccnc(Oc2ccc(NC(=O)[C@H]3C[C@@H](O)CN3C(=O)Cc3ccccc3F)cc2)n1 1622476512 QRXQBSMZYVTJQJ-WIYYLYMNSA-N 450.470 2.859 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc4c(c3)OCO4)c(=O)n2[C@@H]1c1cccs1 625814 PUZXEXZDHZMFAH-WSDUQJHMSA-N 454.529 2.589 0 40 JFAB COc1cccc(CC(=O)N2CCC[C@@H](c3nc4c(nnn4Cc4ccc(C)cc4)c(=O)[nH]3)C2)c1 1334154 VCUHLQLFCKJNAY-HXUWFJFHSA-N 472.549 2.829 0 40 JFAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N3[C@H](C)CCC[C@H]3C)n2N)c1 3275233 WISBLEFEOXBZLA-HZPDHXFCSA-N 480.660 2.571 0 40 JFAB CN(C)c1ccc(NC(=O)CN(Cc2ccccc2)C(=O)CN2C(=O)C(=O)c3ccccc32)cc1 3764731 YTPSHDHXLUPFCM-UHFFFAOYSA-N 470.529 2.949 0 40 JFAB CCCCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NCCOC)c1ccc(OC)cc1 4373423 WTZMVICAJFJUBD-HSZRJFAPSA-N 453.543 2.573 0 40 JFAB CCOCCCN(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NCCC(C)C)c1ccc(C)cc1 6600037 ZZWQAURMGLPGPJ-FQEVSTJZSA-N 489.642 2.905 0 40 JFAB CCOC(=O)c1cccc(NC(=O)N2CC[C@@H](CC(=O)N3CCC(C(N)=O)CC3)[C@@H](CC)C2)c1 8295709 VSTXVNDRMUBUCJ-HKUYNNGSSA-N 472.586 2.857 0 40 JFAB biogenic,in-vitro Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCNC(=O)c3ccc(Cl)cc3)CC2)c1 8750865 PWGNLGYBZYPUPW-UHFFFAOYSA-N 463.987 2.610 0 40 JFAB CCOC(=O)c1sc(NC(=O)COC(=O)c2ccccc2NCCO)c(C(=O)OCC)c1C 9162628 OQJGAVOSWSELIL-UHFFFAOYSA-N 478.523 2.610 0 40 JFAB COc1ccccc1NC(=O)CSc1ccc2nnc(CCNC(=O)c3ccccc3)n2n1 9578329 DLRYJMJBQFQRMG-UHFFFAOYSA-N 462.535 2.836 0 40 JFAB COc1cc(OC)cc(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)c1 9662521 HMPYFXSDNXFZET-UHFFFAOYSA-N 476.551 2.982 0 40 JFAB CCN(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1F)[C@H]1CCS(=O)(=O)C1 9713630 VIAAOFHGAZMQJX-HNNXBMFYSA-N 475.567 2.653 0 40 JFAB O=C(NCCCc1ccccc1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9868025 MQYCZHQVAPFHPG-UHFFFAOYSA-N 458.580 2.998 0 40 JFAB COc1ccc2cc(CN(C)C(=O)CSc3nnc(C[C@@H]4CCS(=O)(=O)C4)o3)ccc2c1 9951802 ZFGQHFBCKZYMPV-INIZCTEOSA-N 475.592 2.959 0 40 JFAB CN1C(=O)C(=C(Nc2ccc(Cl)cc2)SCC(=O)NCc2ccco2)C(=O)N(C)C1=O 9973785 BDCBDCSVYMJWEZ-UHFFFAOYSA-N 462.915 2.657 0 40 JFAB COc1cccc(CNC(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)c1 12521255 CPVPFPBWULSYKL-UHFFFAOYSA-N 452.492 2.596 0 40 JFAB CC(=O)c1ccc(N2CCN(C(=O)Cc3c(C)nc4nc(C(F)(F)F)nn4c3C)CC2)cc1 12523500 JVTGORLQEGWGCP-UHFFFAOYSA-N 460.460 2.854 0 40 JFAB O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1 12550293 XFWAQZFSBVYFMZ-UHFFFAOYSA-N 495.536 2.759 0 40 JFAB O=C(CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1 12675620 FRPRXJCCVYGXPG-OAQYLSRUSA-N 470.411 2.618 0 40 JFAB Cc1nn(-c2ccccc2)c(C)c1[C@@H]1C(=O)NCCN1CC(=O)N1c2ccccc2NC(=O)C1(C)C 12761989 LLBAYPRJXSHOGZ-XMMPIXPASA-N 486.576 2.726 0 40 JFAB O=C1c2ccccc2-c2nn(CN3CCN(S(=O)(=O)N4CCCCCC4)CC3)c3cccc1c23 12914405 YIIVGQHYIBEUSB-UHFFFAOYSA-N 479.606 2.944 0 40 JFAB O=C(c1ccc(O)c(Cl)c1)N1CCN(S(=O)(=O)c2ccccc2Br)CC1 12932607 USRNMPXALLOOKQ-UHFFFAOYSA-N 459.749 2.955 0 40 JFAB O=C(NCc1ccccc1CS(=O)(=O)N1CCOCC1)c1ccc(Br)cc1F 12988647 JNBQHMMFBGFQDK-UHFFFAOYSA-N 471.348 2.680 0 40 JFAB CN(CC(=O)N1CCN(Cc2ccc(Cl)s2)CC1)S(=O)(=O)/C=C/c1ccccc1 14119128 SEYSCWOVYPXDEX-NTEUORMPSA-N 454.017 2.978 0 40 JFAB CCN(Cc1ccccc1)[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)c1nnnn1CCOC 20084218 WFECJCLILSAWNJ-QFIPXVFZSA-N 462.510 2.501 0 40 JFAB COc1ccc(CN(C)C(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)cc1OC 20492932 GPEMCVFECQDVQE-UHFFFAOYSA-N 464.540 2.637 0 40 JFAB COc1ccccc1CN1C(=O)[C@@H]2[C@@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 20611333 KFBIRVXIQRCULY-FFMLRLECSA-N 483.524 2.564 0 40 JFAB biogenic O=C(CCS(=O)(=O)c1ccccc1)N(CCN1CCOCC1)c1nc2ccccc2s1 22998173 BONKRBYJIJCHDG-UHFFFAOYSA-N 459.593 2.826 0 40 JFAB CCOc1ccc(NC(=O)[C@H]2CC(=O)N(c3cccc(Cl)c3)C2)cc1S(=O)(=O)N(C)C 23110884 DZRBDFLUBHMDFT-AWEZNQCLSA-N 465.959 2.981 0 40 JFAB Cc1ccc(OCc2nc(CC(=O)N3CCN(c4nnnn4-c4ccccc4)CC3)cs2)cc1 24777336 NJZLACHBWFJTQH-UHFFFAOYSA-N 475.578 2.898 0 40 JFAB CCOc1ccc(/C=c2/sc3nc(-c4cc(OC)c(OC)c(OC)c4)nn3c2=O)cc1OC 33688974 XLESVLJWZJWQCI-VXLYETTFSA-N 469.519 2.799 0 40 JFAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Br)c(OC(C)=O)c(OC)c3)C2=O)o1 35059901 KQVVAQCYUFBEAX-AUWJEWJLSA-N 493.266 2.856 0 40 JFAB CCn1c(=O)n(CCC(=O)N2CCN(CC(=O)Nc3cccc(C)c3C)CC2)c2ccccc21 35267956 AIHJDGYMHZNINX-UHFFFAOYSA-N 463.582 2.613 0 40 JFAB COc1cccc(N2CCN([C@H](C(=O)O)c3c[nH]c4cc(NC(=O)CCC(=O)O)ccc34)CC2)c1 36358610 HAZGNOOXPUQSGH-DEOSSOPVSA-N 480.521 2.928 0 40 JFAB CCOC(=O)c1c(C)oc2nc(CN3CCN(c4ccc(C(F)(F)F)cn4)CC3)[nH]c(=O)c12 39972136 MEPGWBMAQBKMQP-UHFFFAOYSA-N 465.432 2.737 0 40 JFAB C[C@@H](OC[C@@H](O)CN1CCN(S(=O)(=O)Cc2ccccc2)CC1)c1ccc(Cl)cc1 40023679 IBBHPIMJIOMVAY-GCJKJVERSA-N 453.004 2.926 0 40 JFAB COc1ccc(-n2c(-c3ccncc3)nn(CN3CCCC[C@H]3CNS(C)(=O)=O)c2=S)cc1 40149134 KNQYAHNWWOTQTC-IBGZPJMESA-N 488.639 2.835 0 40 JFAB CCc1ccccc1NC(=O)CN1CCN(Cn2nc(C(=O)OC)c(Br)c2C)CC1 48300500 IAUQGODFIXMQOG-UHFFFAOYSA-N 478.391 2.517 0 40 JFAB COC(=O)[C@H]1Cc2ccccc2CN1C(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1 48309692 ODCSQKGVEQRVBS-HXUWFJFHSA-N 460.527 2.740 0 40 JFAB CCn1cc(Br)cc1C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1 58171079 MFPPQTAAMHPILL-UHFFFAOYSA-N 462.316 2.695 0 40 JFAB COc1ccc(-n2ncc(C(=O)NC3CCN(C(=O)OC(C)(C)C)CC3)c2C(F)(F)F)nn1 59936607 QEZPFENFGYRZHJ-UHFFFAOYSA-N 470.452 2.819 0 40 JFAB C[C@]12CCC(=O)N1[C@H](C(=O)NCCN1C(=O)S/C(=C/c3ccc(OC(F)F)cc3)C1=O)CS2 97986006 OYMSCMUUMQSSLT-MMJHBVRTSA-N 497.545 2.895 0 40 JFAB C[C@]12CC[C@@H](OC(=O)CCC(=O)O)C[C@@H]1CC[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@]12O 118918013 DCFUKJVLJQIHDB-MKEFBVLFSA-N 490.593 2.991 0 40 JFAB CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)COc1ccc(I)cc1 222912977 MZGNUMOIQFRDQI-OAHLLOKOSA-N 466.319 2.876 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 222938070 LTNQJKIORDWWLD-LJQANCHMSA-N 466.003 2.968 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 224045556 VKQDTJRFHHQIJB-SFHVURJKSA-N 493.601 2.934 0 40 JFAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 224261323 PHOUSHNQJCVOGV-INIZCTEOSA-N 491.997 2.674 0 40 JFAB CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O 224607785 PDICNJUKBBBLAA-OAQYLSRUSA-N 489.638 2.837 0 40 JFAB CS(=O)(=O)N(CCCC(=O)NCCOc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2 224815513 SWJOXVCGZJMBBS-UHFFFAOYSA-N 468.959 2.853 0 40 JFAB CCOc1ccc(-c2noc(CNC(=O)CN(Cc3ccccc3Cl)S(C)(=O)=O)n2)cc1 225287363 HXGXERNIEUDCPS-UHFFFAOYSA-N 478.958 2.867 0 40 JFAB COc1ccc(NC(=O)COC(=O)[C@H](CSC)N2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1Cl 245284373 RJLTVOCNGSJSNI-FMKPAKJESA-N 468.959 2.737 0 40 JFAB Cc1cccc(C)c1NC(=O)COc1ccc(N2C[C@@H](C(=O)NC[C@H]3CCCO3)CC2=O)cc1 408615727 RLTPPLOYMZAKAT-SIKLNZKXSA-N 465.550 2.969 0 40 JFAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1Cl 408620952 KNEBOAVUGQLVJX-HNNXBMFYSA-N 469.966 2.893 0 40 JFAB CC1(C)NC(=O)N(CCOc2ccc(CN3CCC(O)(COc4ccccc4F)CC3)cc2)C1=O 585280699 RKHCGXJUFQTHPL-UHFFFAOYSA-N 485.556 2.941 0 40 JFAB CC(C)CC(=O)N1CCCCC2(CCN(Cc3ccccc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1 643578007 LBOMKONCYZMWFU-BJKOFHAPSA-N 474.642 2.983 0 40 JFAB Cn1c(=O)c2c(ncn2CCN[C@@H](c2ccccc2)c2ccc(Br)cc2)n(C)c1=O 1579528 SGLWLMJSJXFJPV-SFHVURJKSA-N 468.355 2.575 0 40 JFAB Cc1c(OCC(=O)N[C@H](Cc2c[nH]c3ccc(O)cc23)C(=O)O)ccc2c3c(c(=O)oc12)CCC3 2435369 ZOZQEICSMRFONN-OAQYLSRUSA-N 476.485 2.968 0 40 JFAB O=C(CSc1nnc2n1CCCCC2)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 8748071 JWYJEJGPQUIKNT-UHFFFAOYSA-N 489.667 2.509 0 40 JFAB CCOc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(C)N=3)ccc1OC(C)=O 8818837 ZSWCAYGIIPVGKX-LJJBLSSYSA-N 492.553 2.732 0 40 JFAB CC1CCN(S(=O)(=O)c2ccc(N3C[C@H](C(=O)Nc4ccc5c(c4)OCO5)CC3=O)cc2)CC1 9095669 IZFNLEFWRODWMY-QGZVFWFLSA-N 485.562 2.828 0 40 JFAB CC(C)C[C@@H](C(=O)OCC(=O)N1CCN(c2ccccc2)CC1)N1C(=O)c2ccccc2C1=O 9128341 CIVVTNACPGHRKE-QFIPXVFZSA-N 463.534 2.589 0 40 JFAB Cn1c(=O)c2c(nc3n2CC(C(C)(C)C)=NN3Cc2ccc(Br)cc2)n(C)c1=O 9291780 FNLJIRMHJWISHH-UHFFFAOYSA-N 459.348 2.619 0 40 JFAB Cn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1nncs1 9303238 XCZWBGFNJAEJEL-UHFFFAOYSA-N 458.356 2.634 0 40 JFAB C[C@@H](NC(=O)CN1C(=O)N[C@](C)(c2ccc(OC(F)F)cc2)C1=O)c1ccc2c(c1)OCCO2 9465906 AMRRHWPDDHLCHK-JCQPUDPBSA-N 475.448 2.704 0 40 JFAB CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)OCc1nnc(-c2ccccc2)o1 9466340 WNMVIMMPTAXTQG-FQEVSTJZSA-N 473.507 2.554 0 40 JFAB O=C(CSc1nnc(-c2cccnc2)n1C1CC1)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 9478082 BOGLWKNQOWZMSD-GOSISDBHSA-N 461.613 2.725 0 40 JFAB CC(=O)Nc1cccc(NC(=O)CSc2nc(C3CCCCC3)nc3c2c(=O)n(C)c(=O)n3C)c1 9517467 KPTONLWCWOIOHX-UHFFFAOYSA-N 496.593 2.764 0 40 JFAB C[C@H](OC(=O)c1cc2ccccc2o1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 9534819 KANZVZANCYVBPD-HNNXBMFYSA-N 458.492 2.638 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 9631683 SWZLZOWMOFWSJQ-UHFFFAOYSA-N 462.524 2.917 0 40 JFAB O=C(c1cccs1)N1CCN(C(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)CC1 9670503 QQYCJXZGQYDEIF-KRWDZBQOSA-N 468.000 2.539 0 40 JFAB COc1ccc(CCn2c(=O)c3cccnc3n(CC(=O)Nc3ccccc3F)c2=O)cc1OC 9830987 SASDSUWGPBTRBT-UHFFFAOYSA-N 478.480 2.596 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)c2c(C)ccc(S(=O)(=O)NCCCC(=O)O)c2C)cc1 9849118 MVIWUXWDIFUXKG-UHFFFAOYSA-N 454.570 2.580 0 40 JFAB CS(=O)(=O)c1ccc(CC(=O)N2CCN(c3nc4c(F)cc(F)cc4s3)CC2)cc1 10252875 LYVGMOVGNGDHLK-UHFFFAOYSA-N 451.520 2.869 0 40 JFAB CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)Nc1ccc2c(c1)NC(=O)[C@@H](C)O2 10834769 GMPHEWJPSJSWST-SPLOXXLWSA-N 489.550 2.509 0 40 JFAB C[C@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)Nc3cccc(Br)c3)cc2)C1=O 11904104 VMFUBVCISVSSKT-NSHDSACASA-N 459.343 2.562 0 40 JFAB C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)CSc2nc3cc(Cl)cnc3[nH]2)C1=O 12556793 XSYRUUOPZDOITH-HXUWFJFHSA-N 458.931 2.678 0 40 JFAB CSCC[C@@H](NC(=O)c1cccc(C)c1)C(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 12589738 XTFNGASJZZTEPX-JOCHJYFZSA-N 489.663 2.688 0 40 JFAB CN(C1CCCCC1)S(=O)(=O)c1cccc(C(=O)N2Cc3ccccc3C[C@@H]2C(N)=O)c1 12599094 XVTYVHVLSDHUNI-JOCHJYFZSA-N 455.580 2.692 0 40 JFAB O=C(CSc1ccc(S(=O)(=O)N2CCCCCC2)cn1)NCC(=O)Nc1ccc(F)c(F)c1 12633449 ZPFMYMJFIWADIE-UHFFFAOYSA-N 498.577 2.772 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)[C@@H]1CC(=O)N(CCc2ccccc2)C1 12790118 XBZQFYBFTCCSDD-HXUWFJFHSA-N 455.580 2.891 0 40 JFAB Cc1c(C)c(C)c(S(=O)(=O)N2CCN([C@@H](C)C(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)CC2)c(C)c1C 12813209 SBTUSLFZWGYFDB-IBGZPJMESA-N 499.637 2.732 0 40 JFAB CCn1c(=O)n(CC(=O)N2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)c2ccccc21 12870572 UEVOMDDPVNPQQM-UHFFFAOYSA-N 497.404 2.663 0 40 JFAB CC(C)C[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)N[C@H](C(=O)O)C(C)C 12889550 QWVAITJJHSCVDY-VDVULAQNSA-N 475.611 2.791 0 40 JFAB biogenic CCn1c(SCC(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)nnc1-c1ccco1 13114651 AURMWDIDRGKUFZ-KRWDZBQOSA-N 460.581 2.866 0 40 JFAB COc1ccc(Oc2c(C)oc3cc(OCC(=O)N[C@@H]4C=CS(=O)(=O)C4)ccc3c2=O)cc1 13719918 ZTCQIONTUCPJKV-OAHLLOKOSA-N 471.487 2.708 0 40 JFAB Cc1cc(=O)c(C(=O)OCc2cc(=O)n3ccsc3n2)nn1-c1cccc(C(F)(F)F)c1 14119671 IPIJUHNMISHPOW-UHFFFAOYSA-N 462.409 2.986 0 40 JFAB COc1cc(NC(=O)[C@@H]2[C@@H]3C=C[C@@]4(CN(c5ccc(NC(C)=O)cc5)C(=O)[C@@H]24)O3)cc(OC)c1 15894238 IAGRGOOFTYDHQB-OUMCCJGNSA-N 463.490 2.587 0 40 JFAB biogenic CS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)Nc1nc(-c2ccc3c(c2)OCO3)cs1 16091258 SLDCVDQPGDZHTA-QGZVFWFLSA-N 457.533 2.864 0 40 JFAB CCCCN1CCN(C(=O)c2cn(C[C@@H]3CCCO3)cc3c(=O)n(-c4ccccc4)nc2-3)CC1 17270341 SWKHFQRICVGOMH-NRFANRHFSA-N 463.582 2.876 0 40 JFAB O=C(CCNC1=NS(=O)(=O)c2ccccc21)NCCSCc1ccc(Br)s1 18201503 LWKDRDJKFKLPSR-UHFFFAOYSA-N 488.454 2.989 0 40 JFAB CCn1c(S[C@H](C)C(=O)N2CC(=O)Nc3cc(C(F)(F)F)ccc32)nnc1N1CCOCC1 18518325 ARWBGSIFQVUDJZ-GFCCVEGCSA-N 484.504 2.619 0 40 JFAB CCOc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)cc1OC 19077924 HJKZNTMZDNULQQ-CSKARUKUSA-N 488.591 2.645 0 40 JFAB COCCn1nnnc1[C@H](c1cc2cc(C)ccc2[nH]c1=O)N1CCN(c2ccccc2F)CC1 19972831 VNYTYAVXGNXXRU-QHCPKHFHSA-N 477.544 2.520 0 40 JFAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCc2ccccc2)cc1OC 20005189 FMPIGJVWFIUONS-QFIPXVFZSA-N 468.575 2.952 0 40 JFAB C[C@H]1C[C@H](C)CN(CCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)C1 20495504 VVQLZHUIJDKLQZ-OALUTQOASA-N 453.624 2.852 0 40 JFAB CCOc1ccc(C(=O)NCC(=O)O[C@H](C)C(=O)Nc2ccc3c(c2)OCCO3)cc1OCC 20882195 YYHLBYYZIQCGLT-OAHLLOKOSA-N 472.494 2.555 0 40 JFAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCN(Cc3ccccc3)CC2)C1=O 21005141 QMAZWTLYQURWOD-MHZLTWQESA-N 456.546 2.951 0 40 JFAB COc1ccc(S(N)(=O)=O)cc1C(=O)N1CCN(Cc2csc(-c3ccc(F)cc3)n2)CC1 24919609 KOGROGIBYBPYHV-UHFFFAOYSA-N 490.582 2.563 0 40 JFAB C[C@H](Nc1ccc(OC(F)F)c(Cc2ccccc2)c1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O 28625951 ZLJATWLVOIBZNE-ZDUSSCGKSA-N 458.465 2.542 0 40 JFAB CCOC(=O)c1ccccc1NC(=O)N1CCN(c2cc(=O)n3nc(-c4ccco4)sc3n2)CC1 32996191 GMRZXKVZQMEONJ-UHFFFAOYSA-N 494.533 2.942 0 40 JFAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Br)c(OC)c([N+](=O)[O-])c3)C2=O)o1 33763788 WUESAVQXMSBZHB-SDQBBNPISA-N 480.227 2.838 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCN(Cc2nnc(-c3c(-c4ccccc4)noc3C)o2)CC1 35355173 NROWYBHDPOCAKH-UHFFFAOYSA-N 484.538 2.811 0 40 JFAB CCOC(=O)c1cc(C)n(CC(=O)N2CCC(CN3C(=O)c4ccccc4C3=O)CC2)c1C 40146983 RTFKGSFTMKRMIN-UHFFFAOYSA-N 451.523 2.816 0 40 JFAB CCOC(=O)C1=C(CN2CCC(C(=O)OCC)CC2)NC(=O)N[C@@H]1c1ccc(SC)cc1 67286925 FJUJBCONSMZZQF-HXUWFJFHSA-N 461.584 2.855 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3ccccc3)CC2)NC(=O)N[C@H]1c1ccccc1OC 67287495 KPXDCOMSKSCUFI-QHCPKHFHSA-N 450.539 2.689 0 40 JFAB CCN1C(=O)[C@H](NC(=O)C(=O)NCc2ccc(Cl)cc2)c2cc(Br)ccc21 101462129 VGIMYPBWRMOHMR-MRXNPFEDSA-N 450.720 2.943 0 40 JFAB Cc1ccc(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)OCC(=O)c2ccccc2Cl)cc1C 102267399 SNVGFBJGNVGHSV-KXBFYZLASA-N 451.928 2.507 0 40 JFAB CC(=O)N1c2ccc(S(=O)(=O)NC[C@H](c3cccc(C)c3)N3CCOCC3)cc2C[C@@H]1C 106266968 YIAMHZMGCFQUIR-MHECFPHRSA-N 457.596 2.644 0 40 JFAB Cc1cc(OCC(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)ccc1Br 224233887 RPGRBAKPNLMESI-UHFFFAOYSA-N 471.373 2.582 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 224294023 CGYVBYBQTLJGIT-OAQYLSRUSA-N 495.045 2.896 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O 224367696 IZWCTAXFOMGAEX-JOCHJYFZSA-N 493.601 2.934 0 40 JFAB CCS(=O)(=O)N(CC(=O)NCc1cccc(CN2CCCCC2)c1)c1ccc2c(c1)OCCO2 224671834 YSWMJJCRKPVOFR-UHFFFAOYSA-N 487.622 2.916 0 40 JFAB CN(C)S(=O)(=O)N(CC(=O)NCc1cccc(CN2CCCCC2)c1)c1ccc(F)cc1 224672941 JSKLOPSTOVIYRW-UHFFFAOYSA-N 462.591 2.741 0 40 JFAB CO[C@]12C[C@@H]3[C@H]([C@H](C)C1=CC(=O)O2)[C@H](O)[C@H](OC(C)=O)[C@@H]1C(C)(C)[C@@H](OC(C)=O)CC[C@@]13C 253389906 MIFAMIONJNEQDA-CLCMDNMASA-N 464.555 2.765 0 40 JFAB biogenic,in-vitro COc1ccc(NC(=O)COc2ccc(/C=c3\sc4nc(-c5ccncc5)nn4c3=O)cc2)cc1 256055315 BLCUPWWYDXJNKJ-STZFKDTASA-N 485.525 2.787 0 40 JFAB CC(C)(NC(=O)Cc1cccc(F)c1)C(=O)N1CCOC[C@@H](Cc2nccn3cccc23)C1 257277482 NYDHHMZIOBLHOV-IBGZPJMESA-N 452.530 2.628 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCn3ccnc3)CC2)cc1Cl 408589430 FPCGRWWLXHNQJR-UHFFFAOYSA-N 454.980 2.542 0 40 JFAB COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccccc3OC)[C@H]2c2ccc(OC)cc2)cc1 409059892 YIVULXXTBZFBRT-GZUHYISBSA-O 460.510 2.729 0 40 JFAB CCN1C(=O)S/C(=C/c2cc(I)c(OCC(=O)OC)c(OC)c2)C1=O 409107026 OIQMIYMLXHLHNU-KPKJPENVSA-N 477.276 2.908 0 40 JFAB CCOC(=O)COc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1OCC 409253224 ZCQNPBZXKPDICP-LDADJPATSA-N 497.504 2.567 0 40 JFAB CNC(=O)C12CCCCN(C(=O)c3ccncc3)CCOc3ccccc3C(=O)N(CC1)CC2 643574378 TYIOSQYMLKPBER-UHFFFAOYSA-N 464.566 2.755 0 40 JFAB O=C(CN1CCC[C@]2(CC=CCOc3ccccc3C(=O)NCCNC2=O)C1)Nc1ccc(F)cc1 2037879328 OHSRZDPLYIXVAN-HHHXNRCGSA-N 494.567 2.731 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(F)c3)c(=O)n2[C@H]1c1cccc(OC)c1 693394 ZSTACHGTOOUKEL-JCAJYURWSA-N 452.507 2.946 0 40 JFAB O=C(O)[C@@H](Cc1ccc(O)cc1)N(S(=O)(=O)Cc1ccccc1)S(=O)(=O)Cc1ccccc1 2045290 BGRYSJVSLGFAMK-JOCHJYFZSA-N 489.571 2.750 0 40 JFAB Cc1nn(CC(=O)Nn2c(C)nc3sc4c(c3c2=O)CC[C@H](C)C4)cc1Br 2778828 FWFNOVNGXUOMTH-VIFPVBQESA-N 450.362 2.929 0 40 JFAB CS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)sc2c1 3166747 RFZZAVDBYSXVQN-UHFFFAOYSA-N 465.578 2.737 0 40 JFAB CC(=O)c1ccc(N2CCN(C(=O)c3ccc4c(=O)n(-c5ccccc5)c(=O)[nH]c4c3)CC2)cc1 3958807 WQONCAZTFOLGGY-UHFFFAOYSA-N 468.513 2.844 0 40 JFAB CC(=O)N[C@@H](C)c1ccc(C(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCCCO4)C2=O)cc1 8880796 DSGUBBALAMVHLL-ODCWNRFASA-N 465.506 2.695 0 40 JFAB Cc1cccc(N2CCN(S(=O)(=O)c3nnc(NC(=O)c4ccc(F)cc4)s3)CC2)c1 9252327 IQIDAFBENHEMHW-UHFFFAOYSA-N 461.544 2.749 0 40 JFAB Cc1ccc(-n2c(C)nnc2SCC(=O)NN2C(=O)N[C@](C)(CCc3ccccc3)C2=O)cc1 9516044 RJALIJQBTUVLIP-XMMPIXPASA-N 478.578 2.951 0 40 JFAB O=C(COC(=O)c1cccc(NS(=O)(=O)/C=C/c2ccccc2)c1)NC(=O)NCc1ccco1 9630711 AKIYVSSHYGCDDW-ACCUITESSA-N 483.502 2.875 0 40 JFAB COc1ccc(CNC(=O)c2cc(C3CC3)nc3c2c(C)nn3[C@@H]2CCS(=O)(=O)C2)cc1 9712128 QZBLRPYGPQLUTO-QGZVFWFLSA-N 454.552 2.915 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)Nc2ccccc2C)cc1 9745745 BOUQSJYKIBOZFS-GOSISDBHSA-N 459.568 2.692 0 40 JFAB CCn1c(=O)c(C(=O)CSc2nnc(C)n2Cc2ccccc2)c(N)n(Cc2ccccc2)c1=O 9792034 BEKQOCWBPWJXLR-UHFFFAOYSA-N 490.589 2.584 0 40 JFAB CCOc1cc2c(cc1CNC(=O)Cn1cnc3c(cnn3-c3ccccc3)c1=O)O[C@@H](C)C2 9875318 PDHTWVSMTSPDAK-INIZCTEOSA-N 459.506 2.621 0 40 JFAB O=S(=O)(c1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(Cl)cc1)N1CCOCC1 10119314 LEAZMKVWIVOYSP-UHFFFAOYSA-N 456.973 2.502 0 40 JFAB COc1ccc(-c2csc(NC(=O)CCc3c(C)nc(N4CCOCC4)[nH]c3=O)n2)cc1F 10190591 COYRWBQXZLIIHS-UHFFFAOYSA-N 473.530 2.757 0 40 JFAB CC[C@@H](C)N(C(=O)COc1ccccc1C(=O)NCc1ccccc1)[C@H]1CCS(=O)(=O)C1 12854382 OSBOZLPHFXGLTM-QUCCMNQESA-N 458.580 2.810 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(NS(=O)(=O)c3ccccc3C(F)(F)F)CC2)cc1 12944449 FVPUQQYGRBGUHF-UHFFFAOYSA-N 478.514 2.846 0 40 JFAB C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCC(C(=O)N2CCCCCC2)CC1 13128882 LTLGBRZVGTVNFC-FQEVSTJZSA-N 490.670 2.913 0 40 JFAB Cc1sc2ncnc(SCC(=O)N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)c2c1C 13164249 CXKMYGAZJGUPHZ-SFHVURJKSA-N 484.603 2.911 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCCn3ccnc3)C2)cc1Cl 13567128 UIJDXYXBJXKLEM-MRXNPFEDSA-N 454.980 2.542 0 40 JFAB COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(N4CCCC4=O)cc3)CC2)cc1 13629030 SIVFVKBJPSFVKG-UHFFFAOYSA-N 457.552 2.861 0 40 JFAB COc1ccc(CCN2C(=O)[C@@H]3[C@H](CC(C)C)N[C@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1OC 16022249 IOCAYCTUXKSDNB-HGXGVQFASA-N 495.551 2.852 0 40 JFAB CC(C)CCNC(=O)[C@H](c1cccs1)N(CCN1CCOCC1)C(=O)Cn1nnc2ccccc21 20109327 WJOFVDIEZGZPAK-DEOSSOPVSA-N 498.653 2.557 0 40 JFAB CN1CCN(CCCNC(=O)CN(c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)CC1 22935032 SIALBODHNDNTPT-UHFFFAOYSA-N 499.464 2.942 0 40 JFAB Cc1ccn2c(NC(=O)C3=NN([C@@H]4CCS(=O)(=O)C4)C(=O)CC3)c(-c3ccc(F)cc3)nc2c1 24592305 DJVNPLIKSCVIHU-QGZVFWFLSA-N 483.525 2.553 0 40 JFAB COCCNC(=O)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1C 25164247 PKCWLCODVIZMKB-UHFFFAOYSA-N 459.568 2.798 0 40 JFAB COc1cc2c(cc1OC)CN(C(=O)Cn1cnc3sc4c(c3c1=O)CCSC4)CC2 32850532 HXQMTTDCMNLRDR-UHFFFAOYSA-N 457.577 2.849 0 40 JFAB Cc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3cc(Cl)ccc3N3CCN(C)CC3)C2=O)cc1 32970927 UZYLUKQEJDORFX-XMMPIXPASA-N 469.973 2.806 0 40 JFAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)NCc1ccccc1 33768422 YRFWOFKSRFVOJC-UHFFFAOYSA-N 464.543 2.907 0 40 JFAB COc1ccc(-c2cc(C(=O)N3CCN(CC(=O)NC4CC4)CC3)c3ccccc3n2)cc1OC 35336605 RAYQRYFSIGVVIW-UHFFFAOYSA-N 474.561 2.955 0 40 JFAB Cc1cc(C)c2nc(Nc3nc(-c4cnc(N5CCOCC5)nc4C)cc(=O)[nH]3)nc(C)c2c1 36235555 PETJKLNMLSQOOU-UHFFFAOYSA-N 458.526 2.984 0 40 JFAB C[C@H](Sc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1)C(=O)N[C@H]1CCCc2ccccc21 36386289 OGIANUOYFQGXRZ-UWJYYQICSA-N 474.652 2.692 0 40 JFAB O=C(NCCc1ccccc1)C(=O)NC[C@@H](c1ccco1)N1CCN(c2ccc(F)cc2)CC1 56945594 APOMGGOWJGBTRW-QHCPKHFHSA-N 464.541 2.757 0 40 JFAB COc1ccc(CCNC(=O)C(=O)NC[C@@H](c2ccco2)N2CCN(c3ccccc3F)CC2)cc1 56945838 NUWYVPNNCFOHHJ-DEOSSOPVSA-N 494.567 2.766 0 40 JFAB COc1cc(NC(=O)Cn2nc3n(Cc4ccccc4)c(=O)c4ccccc4n3c2=O)cc(OC)c1 64580740 RBRGGGGUSKUZTH-UHFFFAOYSA-N 485.500 2.515 0 40 JFAB O=C(CCn1cnc2sc3c(c2c1=O)CCCC3)Nc1ccccc1-n1ncc2c(=O)[nH]cnc21 71891342 PYJPSDXMLRCBRV-UHFFFAOYSA-N 487.545 2.788 0 40 JFAB CC[C@]1(C)NC(=O)N(CN2CCN(CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)C1=O 96437981 HRQLRZXOMGZIOW-IBGZPJMESA-N 475.899 2.593 0 40 JFAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)CN2CCN(CC(=O)Nc3ccc(F)cc3)CC2)c1 96908323 MOODGISWMVQHGM-QHCPKHFHSA-N 484.572 2.763 0 40 JFAB Cc1ccc([C@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]4C[C@H]([C@H]5C(=O)N([C@@H](C)C(=O)O)C(=O)[C@H]45)[C@H]23)cc1 100902111 PNJWLTBJBFDYNO-NDNFVRQWSA-N 470.572 2.691 0 40 JFAB CC(=O)OC(OC(C)=O)[C@@]12C=C[C@H](O1)[C@@H]1C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)[C@@H]12 169685352 DIPYURAAKXFSKI-ZTENYAIWSA-N 473.787 2.624 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 222508946 LSOPPHVKHCNMII-QGZVFWFLSA-N 466.003 2.886 0 40 JFAB COc1ccc(S(=O)(=O)NCCSCc2ccccc2F)cc1N1C(=O)CCC1=O 222716003 NMBIVVDOKBOJBT-UHFFFAOYSA-N 452.529 2.699 0 40 JFAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 223254630 CCUNSKYZMOFTSP-GOSISDBHSA-N 493.601 2.934 0 40 JFAB CS(=O)(=O)N(CCCC(=O)NCc1cccc(CN2CCOCC2)c1)c1ccccc1F 224748918 FUSGQSBQUPEPEY-UHFFFAOYSA-N 463.575 2.521 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O 225224245 ADEMZWYTSYZBRO-MRXNPFEDSA-N 496.427 2.687 0 40 JFAB CC(=O)N[C@H]1C[C@@H](C(=O)N(C)C)N(CC(=O)Nc2cccc3c2CCCC3)[C@H]1c1ccccc1 257268218 MKSORNOAZOMKKC-GNKBHMEESA-N 462.594 2.912 0 40 JFAB COc1ccc(OC)c(N([C@H](C)C(=O)NCc2cccc(CN3CCCC3)c2)S(C)(=O)=O)c1 260891016 WLSMZTBMGRRTGV-GOSISDBHSA-N 475.611 2.771 0 40 JFAB COc1cccc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1 260994483 DDMIEZOIGRAVNJ-QGZVFWFLSA-N 493.601 2.932 0 40 JFAB CN1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2Cl)CC1 408636307 NWRSYPRXNMPGLN-UHFFFAOYSA-N 458.367 2.947 0 40 JFAB O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl)N1CCN(c2ccc(F)cc2)CC1 409388556 DPVUKAKHHKASES-UHFFFAOYSA-N 481.977 2.991 0 40 JFAB COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CCCC[C@H]1c1noc(C2CC2)n1 603863358 IVRJXYQQEARKRK-PMACEKPBSA-N 451.527 2.856 0 40 JFAB Cc1ccc(S(=O)(=O)N2C[C@H](O)C[C@@H]2C(=O)OCC(=O)c2ccccc2Cl)cc1C 2643226 SNVGFBJGNVGHSV-DNVCBOLYSA-N 451.928 2.507 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 2917505 ZBULZXVTSFGGNS-XOYGFPHKSA-N 494.569 2.911 0 40 JFAB CCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)c2C(N)=O)C1 3007076 JZKWYPSXWNYZNP-HNNXBMFYSA-N 490.651 2.898 0 40 JFAB Cc1nc2sccn2c(=O)c1S(=O)(=O)NCC1CCN(Cc2ccccc2Cl)CC1 9116897 JCKIDSNEDCSEDB-UHFFFAOYSA-N 467.016 2.908 0 40 JFAB COc1ccc(-c2cc(-c3nnc(SCC(=O)Nc4cccc(OC)c4)n3N)[nH]n2)cc1 9187448 QMDRAJMQMZZYNV-UHFFFAOYSA-N 451.512 2.797 0 40 JFAB Cn1c(CCNC(=O)c2ccc(Cl)cc2)nnc1SCc1nc2ccccc2c(=O)[nH]1 9263931 RNJHBCKFLIJVCT-UHFFFAOYSA-N 454.943 2.970 0 40 JFAB COc1cc(C(=O)N[C@]2(C(F)(F)F)NC(=O)N(C3CCCCCC3)C2=O)cc(OC)c1OC 9282076 IYHWEUWOMGYPNU-FQEVSTJZSA-N 473.448 2.975 0 40 JFAB CC(=O)Nc1nc(SCC(=O)NCc2ccc(C)cc2)[nH]c(=O)c1NC(=O)c1cccs1 9518285 YDYRVXKNZLIJMC-UHFFFAOYSA-N 471.564 2.759 0 40 JFAB COc1ccc(-n2c(SCC(=O)N[C@H]3CCS(=O)(=O)C3)nnc2-c2ccccc2)cc1Cl 9632563 BRLRCLGYGNEJMS-HNNXBMFYSA-N 493.010 2.992 0 40 JFAB CC[C@@H](C)[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N1CCN(c2ccc(C(C)=O)cc2)CC1 9716251 PDRBJKGOXSIJLB-HXOBKFHXSA-N 482.606 2.691 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)NCc2ccccc2C)c1 9749539 OWYXSFDHOPMLQJ-QFIPXVFZSA-N 471.623 2.978 0 40 JFAB CN(C)S(=O)(=O)N1CCC(C(=O)NCCSCc2c(Cl)cccc2Cl)CC1 10361721 VDFHTIOMQDOHPL-UHFFFAOYSA-N 454.445 2.861 0 40 JFAB COC(=O)c1ccc(COC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc1 11052460 IGKDDUVBCAFHQN-UHFFFAOYSA-N 463.416 2.890 0 40 JFAB CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CC(=O)Nc4cc(F)ccc43)CC2)cc1 11238620 LNNCCMACWGHXEY-HXUWFJFHSA-N 459.543 2.908 0 40 JFAB COc1ccc(-c2cc(C(=O)Nc3nnc(SC)s3)nn2[C@@H]2CCS(=O)(=O)C2)cc1 11996950 OZICTMYVSJLLGX-GFCCVEGCSA-N 465.582 2.744 0 40 JFAB COCCNC(=O)[C@@H](c1ccc(F)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C)cc1C 12467267 AWGJGEWCZHGGPE-HXUWFJFHSA-N 499.568 2.731 0 40 JFAB CC(=O)NCCSc1nnc(-c2cccc(S(=O)(=O)N3CCCC3)c2)n1-c1ccccc1 12543684 SSVWMURSNYCIHX-UHFFFAOYSA-N 471.608 2.947 0 40 JFAB CC(=O)c1ccc(N2CCN(C(=O)NC[C@H](c3cccs3)N3CCOCC3)CC2)c(F)c1 12591679 PGSKZDNIYRIZPX-OAQYLSRUSA-N 460.575 2.995 0 40 JFAB Cc1cc(C)nc(SCC(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)n1 12685778 SSCMRQGKZFOXIZ-UHFFFAOYSA-N 478.596 2.542 0 40 JFAB Cc1ccc(N2C(=O)C(=O)N(CC(=O)N[C@@H](c3ccc4c(c3)OCCCO4)C(C)C)C2=O)cc1 12736597 ARUUTLHQJVGALG-JOCHJYFZSA-N 465.506 2.965 0 40 JFAB Cc1c(CCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(=O)oc2cc(O)ccc12 20648378 KPELPDRTRNSHJL-UHFFFAOYSA-N 450.491 2.813 0 40 JFAB COc1cc(CNn2c(-c3ccccc3)n[nH]c2=S)cc(Br)c1OCC(N)=O 22110137 RAQAOJVXMVHVMI-UHFFFAOYSA-N 464.345 2.987 0 40 JFAB COc1ccc(C)c(S(=O)(=O)N2CCC[C@H]2C(=O)N2CCN(c3ccccc3OC)CC2)c1 22230098 LNENBENPQMCEDR-NRFANRHFSA-N 473.595 2.514 0 40 JFAB COC(=O)c1ccc(CN2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)cc1 25431750 DZMOTAZLIBVJAF-UHFFFAOYSA-N 458.458 2.878 0 40 JFAB COc1ccc(OC)c(S(=O)(=O)N2CCN(C[C@H](O)CO[C@@H](C)c3ccc(Cl)cc3)CC2)c1 26714445 FTXNFKQEWJKOSJ-PXNSSMCTSA-N 499.029 2.802 0 40 JFAB COc1cc(OC)cc(C(=O)Nc2ccc(C(=O)NCCNC(=O)COc3ccccc3)c(O)c2)c1 31390760 DQUGQTSNONBSEK-UHFFFAOYSA-N 493.516 2.587 0 40 JFAB CC[C@]1(c2ccccc2)NC(=O)N(CN2CCCc3cc(S(=O)(=O)N(C)C)ccc32)C1=O 32803779 ISAPTMRZQYUEHE-HSZRJFAPSA-N 456.568 2.504 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1C(=O)CC(C)(CC)CC1=O 32810210 ZAARGKNWNFDACX-UHFFFAOYSA-N 479.599 2.764 0 40 JFAB CN(C)S(=O)(=O)c1ccc(NC(=O)CSc2nc(O)c3cnn(-c4ccccc4)c3n2)cc1 32910438 QZUQCQLJXJTFDP-UHFFFAOYSA-N 484.563 2.502 0 40 JFAB O=C([C@H]1CCCN(C(=O)N2CCCC2)C1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 32921966 QHBWDSIBPNGYEM-QFIPXVFZSA-N 484.622 2.601 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3c(Cl)cccc3Cl)CC2)cc1 35436243 UZYRGDQFMDGTMO-UHFFFAOYSA-N 458.367 2.947 0 40 JFAB CN1CCN(S(=O)(=O)c2ccc(-c3noc([C@H]4CCCN(C(=O)c5ccccc5)C4)n3)cc2)CC1 36351144 IDZACRPCMDMWEZ-NRFANRHFSA-N 495.605 2.693 0 40 JFAB COc1ccc(CN(C(=O)[C@@H]2CC(=O)N(c3ccccc3Cl)C2)[C@H]2CCS(=O)(=O)C2)cc1 39975789 JOTVZCFCHRXXOM-MSOLQXFVSA-N 476.982 2.917 0 40 JFAB O=C(COc1ccc(Br)cc1/C=c1\sc2ncnn2c1=O)Nc1ccc(F)cc1 47154593 YHIWJCQFSPIBTL-PXNMLYILSA-N 475.299 2.618 0 40 JFAB COc1cccc(CNC(=O)C(=O)NC[C@@H](c2ccco2)N2CCN(c3ccccc3F)CC2)c1 56945818 ZSFDVWHECRAYML-QHCPKHFHSA-N 480.540 2.723 0 40 JFAB Cc1ccc(-c2noc(CN3CCN([C@H](C(=O)N4CCOCC4)c4ccccc4)CC3)n2)cc1 96941297 VEFYLJGSPGPPFM-DEOSSOPVSA-N 461.566 2.763 0 40 JFAB CC[C@H](C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3c[nH]n4c3nc(=O)c3ccccc34)CC2)cc1 102836981 GMWLZEXTVIELAR-KRWDZBQOSA-N 493.589 2.836 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C 223226124 LLOPSMFUQYWFEO-OAQYLSRUSA-N 492.617 2.609 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 223434278 TVEJURKUIADWKI-NRFANRHFSA-N 475.611 2.631 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 223586773 KSMIFGCOZYKENJ-QGZVFWFLSA-N 466.003 2.822 0 40 JFAB COC(=O)c1cc(S(=O)(=O)N(C)Cc2nc(-c3ccc(OC)c(OC)c3)no2)ccc1C 223614896 GGTSBBRDJWLTBN-UHFFFAOYSA-N 461.496 2.670 0 40 JFAB Cc1ccccc1CN(C(=O)CCN1C(=O)c2ccccc2S1(=O)=O)[C@H](C)C(=O)NCC(C)C 224137498 RYVPJZWZTYLVGS-LJQANCHMSA-N 485.606 2.719 0 40 JFAB C[C@H](Sc1nnc(C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)[nH]1)C(=O)O 224975033 BYYCAJALMHFYDO-JTQLQIEISA-N 475.390 2.701 0 40 JFAB CS(=O)(=O)N(CC(=O)NCc1nc(-c2cccc(Cl)c2)no1)Cc1ccccc1F 225521960 ACCZRKALANWTGR-UHFFFAOYSA-N 452.895 2.607 0 40 JFAB CC(C)(NC(=O)Cc1ccc(F)cc1)C(=O)N1CCOC[C@H](Cc2ccc3cc[nH]c3n2)C1 257216116 CTECJRDRQNCUFW-GOSISDBHSA-N 452.530 2.857 0 40 JFAB CNC(=O)[C@@]1(c2ccccn2)CCCN(C(=O)[C@@]2(CCCc3ccncc3)CCCN(C)C2)C1 257296086 RBEHDBKKENRGLB-SVBPBHIXSA-N 463.626 2.818 0 40 JFAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O 409116312 NIYHUSYFLGAURL-OAHLLOKOSA-N 463.556 2.637 0 40 JFAB COc1cc2c(cc1OC)CCN(C(=O)c1ccc3c(c1)C(=O)N(C[C@@H]1CCCO1)C3=O)CC2 510282747 KWWTYLQFNDLFHM-IBGZPJMESA-N 464.518 2.720 0 40 JFAB CO[C@@H]1[C@H](OC(=N)O)[C@H](O)[C@@H](Oc2ccc(-c3coc4cc(O)cc(O)c4c3=O)cc2)OC1(C)C 1772591994 VQIPFQPSZMWSNN-CBPXPLCBSA-N 487.461 2.639 0 40 JFAB CC(C)C(=O)Nc1nc(O)c2c(n1)N[C@@H](C)[C@@H](C)N2C(=O)c1ccc[n+](Cc2ccccc2)c1 719482 ZQQNGICKLUGZCB-DLBZAZTESA-O 461.546 2.962 0 40 JFAB CCOc1ccccc1NC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1 930453 ITKXBWVWOQYIIN-UHFFFAOYSA-N 479.562 2.612 0 40 JFAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)NCc1cccs1 3247455 XHMUBOCLUADSFR-UHFFFAOYSA-N 470.572 2.968 0 40 JFAB CC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(I)cc2)cc1 3579028 ZOESOFCJPXGYQM-UHFFFAOYSA-N 472.304 2.753 0 40 JFAB O=C(Nc1c2c(nn1-c1ccc(F)cc1)C[S@@](=O)C2)c1ccc(S(=O)(=O)N2CCCC2)cc1 6184146 JIBGGRFUEDQKJZ-JGCGQSQUSA-N 488.566 2.811 0 40 JFAB COC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C 6190523 BMTQMARVAUVLIC-HBMCJLEFSA-N 489.613 2.817 0 40 JFAB CC(=O)Nc1cccc(NC(=O)CSc2nnc(Cn3c(=O)sc4ccccc43)n2C)c1 9413180 UAWRKOXUDHCLRQ-UHFFFAOYSA-N 468.564 2.929 0 40 JFAB O=C(CSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2o1)N1CCc2ccccc21 9415732 WEJPGOLFVUILSY-UHFFFAOYSA-N 459.549 2.530 0 40 JFAB C[C@H]1CCCC[C@@H]1NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl 9438519 IJRNGRCMTOTLFP-GUYCJALGSA-N 493.409 2.866 0 40 JFAB CCN(CC)CCNC(=O)c1ccc(NC(=S)Nc2cccc(S(=O)(=O)N(C)C)c2)cc1 9438724 TXWNBCGAZQCYSG-UHFFFAOYSA-N 477.656 2.817 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccc(OC)c(OC)c2)c1 9506760 IDLMDIJVFQSOLG-UHFFFAOYSA-N 477.583 2.823 0 40 JFAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(OC)cc3OC)C2)c1 9544483 DONVGDICBAKRMZ-MRXNPFEDSA-N 475.567 2.726 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@@H](C)c3ccc(-n4cncn4)cc3)C2)cc1 9577039 IZBAMQJSQNWHND-HKUYNNGSSA-N 469.567 2.554 0 40 JFAB O=C(NCCc1c[nH]c2ccccc12)C(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1cccs1 9746980 JFVVRSUECGLHPZ-SFHVURJKSA-N 488.635 2.638 0 40 JFAB COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nc3cc4c(cc3s2)OCO4)cc1 9832545 YJTIGNCJFDBXPW-UHFFFAOYSA-N 493.563 2.561 0 40 JFAB COCCCNC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 10330623 XTMNRUYNCCOKAY-OAHLLOKOSA-N 498.001 2.908 0 40 JFAB CCn1c(=O)n(CC(=O)N2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)c2ccccc21 10708414 NRTQETOEAVETQF-UHFFFAOYSA-N 497.404 2.663 0 40 JFAB COCCCn1cc(C(=O)N2CCN(C(=O)CC(C)C)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 11666219 HAHZHWPVKDHVRU-UHFFFAOYSA-N 479.581 2.506 0 40 JFAB CCOc1ccc(-n2ccc(=O)c(C(=O)Nc3nonc3-c3ccc(OC)c(OC)c3)n2)cc1 11915064 ZXXCSNMJVQFTJY-UHFFFAOYSA-N 463.450 2.951 0 40 JFAB O=C(NCCc1ccc(F)cc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1 12508972 KXHBCCOLYNJIFI-UHFFFAOYSA-N 475.586 2.809 0 40 JFAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)CN1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 12770431 CVYSKKFJTCNCEL-UWJYYQICSA-N 480.590 2.800 0 40 JFAB Cc1ccc(-n2nnnc2SCC(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)c(C)c1 12820231 VUFKSPAYJVSRAK-LJQANCHMSA-N 471.608 2.587 0 40 JFAB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)[C@@H]1CC(=O)N(Cc2ccc(C)cc2)C1 12857457 RCWVTYSJZHADNR-HXUWFJFHSA-N 450.539 2.789 0 40 JFAB COc1cc(/C=C/C(=O)NC2CCC(O)CC2)cc(S(=O)(=O)N2CCc3ccccc32)c1OC 13070018 UXKIGDQOTAZSTA-KPKJPENVSA-N 486.590 2.888 0 40 JFAB Cc1csc(NC(=O)[C@H](NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)C(C)C)n1 13551581 ADUVTIDDNAKFRH-CRAIPNDOSA-N 482.603 2.771 0 40 JFAB O=C(NC1CC1)[C@H](Cc1ccccc1)NC(=O)N1CCN(C(=O)c2c[nH]c3ccccc23)CC1 13689591 YCDLNSJSHSNXHA-QHCPKHFHSA-N 459.550 2.525 0 40 JFAB O=C(COc1ccc(Br)cc1)NCCNC(=O)c1nc(-c2ccccc2F)no1 15082729 LQESKOGASVVDLP-UHFFFAOYSA-N 463.263 2.563 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NCC(=O)Nc1ccc(OC(F)(F)F)cc1 15379048 BIXACQXHBTUVSJ-UHFFFAOYSA-N 473.473 2.965 0 40 JFAB O=C(CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1)Nc1cccc(C(=O)NC2CC2)c1 16173189 PNUCHXYFZVTYRV-UHFFFAOYSA-N 471.457 2.785 0 40 JFAB COc1ccc(Cn2nnnc2[C@H](c2cccnc2)N2CCN(c3ccc(O)cc3)CC2)cc1 19556155 MSXLTLOPFIFHLJ-DEOSSOPVSA-N 457.538 2.742 0 40 JFAB CCN(C(=O)COC(=O)CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O)c1nc2ccccc2s1 20080670 BTSGVVBRVZNXMD-RUZDIDTESA-N 492.557 2.976 0 40 JFAB O=C(CC12CC3CC(CC(C3)C1)C2)N1CCN(CCN2C(=O)[C@H]3[C@H]4CC[C@H](C4)[C@H]3C2=O)CC1 20160297 VRKFEYJZNXVQPA-YLBAOQRESA-N 453.627 2.768 0 40 JFAB C[C@@]1(c2ccc(Cl)cc2Cl)NC(=O)N(CC(=O)N(CCC(N)=O)Cc2ccccc2)C1=O 22059545 MDTRMMFUWDHPEK-QFIPXVFZSA-N 477.348 2.665 0 40 JFAB C[C@H]1CCC=C2C[C@H]3OC(=O)[C@H](CN4CCN(Cc5ccc6c(c5)OCO6)CC4)[C@H]3[C@H](O)[C@@]21C 22807362 OSFUKEIVCIPOJC-MDEGRINBSA-N 468.594 2.818 0 40 JFAB O=C(NC1CCN(C(=O)c2ccoc2)CC1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F 22900904 KDZZEVUCPCTVQO-JOCHJYFZSA-N 499.564 2.729 0 40 JFAB CCc1c(C(=O)NC[C@H](c2ccccc2OC)N2CCCC2)cnn1-c1ccc(OC)nn1 24550377 YXSQLHDXXGSHSC-HXUWFJFHSA-N 450.543 2.809 0 40 JFAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)Nc1ccccc1SC 24633784 JNOOVPDSHBICOM-UHFFFAOYSA-N 476.551 2.784 0 40 JFAB O=C(CN1CCN(C(=O)c2cnn(-c3ccccc3F)c2-n2cccc2)CC1)NCc1ccccc1 32461257 KKEVLPOTYONVDM-UHFFFAOYSA-N 486.551 2.876 0 40 JFAB COC(=O)Cc1c(C(=O)OC)sc2nc(CN3CCN(C/C=C/c4ccccc4)CC3)nc(O)c12 32739715 BDVUEVREBVIEIG-RMKNXTFCSA-N 496.589 2.730 0 40 JFAB O=C1C[C@H](C(F)(F)F)N(C(=O)CN2C(=O)N[C@]3(CCOc4ccccc43)C2=O)c2ccccc2N1 32878841 JYZPOEARCAGVTK-VGSWGCGISA-N 488.422 2.523 0 40 JFAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(CC(=O)Nc3ccc4c(c3)OCCO4)CC2)c1C 34853937 RMQIBXRWLKRDFK-UHFFFAOYSA-N 473.595 2.636 0 40 JFAB COc1cc2c(cc1OC)CN1C(=O)N(CCCCCC(=O)NCc3cccnc3)C(=O)[C@H]1C2 36569294 ZQSDNOCDIBHHJC-HXUWFJFHSA-N 466.538 2.665 0 40 JFAB biogenic COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)NCc2ccccc2)ccc1OCC(=O)OC(C)C 36612706 ZULKUIQCXBREST-QHCPKHFHSA-N 467.522 2.970 0 40 JFAB CC(C)(C)OC(=O)N1CCC[C@H](C(=O)N[C@@H]2CCCN(CC(=O)NC(=O)Nc3ccccc3)C2)C1 40149631 YAGGVWOMDFNCTR-AZUAARDMSA-N 487.601 2.562 0 40 JFAB CCOC(=O)Cc1csc(NC(=O)[C@]23CCC(=O)N2c2ccccc2C(=O)N3C(C)C)n1 40266209 AXCGKVFJIFWQKC-QFIPXVFZSA-N 456.524 2.575 0 40 JFAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3c(F)cccc3Cl)CC1)n2Cc1ccccc1 56952602 YXIIIMXFWIVOJR-UHFFFAOYSA-N 482.947 2.586 0 40 JFAB Cc1ccc(Cl)cc1N1CCN(Cc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2F)CC1 57016001 IUGOWPGIFJJGOT-UHFFFAOYSA-N 496.974 2.895 0 40 JFAB COC(=O)C1=C(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)NC(=O)N[C@H]1c1ccccc1Cl 67689627 JTZCRRUOKPZKCL-QHCPKHFHSA-N 498.967 2.668 0 40 JFAB COc1ccc(C)cc1-n1c(=O)c2ccccc2n2c(SCC(=O)NC(=O)NC(C)C)nnc12 89626442 SKXQUSBKBAERJL-UHFFFAOYSA-N 480.550 2.677 0 40 JFAB CC(C)(C)OC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O[C@H]1CC(=O)NC1=O 100497555 PXWUZEMOQXMNKP-RTWAWAEBSA-N 480.517 2.667 0 40 JFAB CSCC[C@@H](C(=O)O[C@H](C)C(=O)c1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C1=O 101220463 IPHORCMKDDWGJP-ISBSHSKKSA-N 453.560 2.976 0 40 JFAB Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)NCC(=O)Nc3ccc4c(c3)OCO4)CC2)cc1 101463857 XYGURDJCWVRDFP-HDICACEKSA-N 487.578 2.563 0 40 JFAB O=C(COC(=O)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)Nc1ccc(Br)cc1F 102128420 OQYSESOMGQAQGK-STQMWFEESA-N 455.280 2.635 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1)S(C)(=O)=O 222649464 PLLHLMFSOMPPKX-AWEZNQCLSA-N 472.394 2.923 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 222984959 YKZYZJLHRBXSGK-FQEVSTJZSA-N 496.029 2.976 0 40 JFAB CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 223530807 WIOABPWFVKTLTB-HXUWFJFHSA-N 489.638 2.837 0 40 JFAB CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 224623129 KUPQIAATINIZTG-QFIPXVFZSA-N 459.612 2.602 0 40 JFAB C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc(OC2CCN(C)CC2)cc1 225467141 PQNFHRRNQXXBHA-KRWDZBQOSA-N 461.584 2.961 0 40 JFAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCN2CCOCC2)c2cccc(Cl)c2Cl)cc1 408577332 YWEVWIBRFGFISH-UHFFFAOYSA-N 486.421 2.946 0 40 JFAB CCc1ccccc1N(CC(=O)Nc1ccccc1C(=O)NCc1cccnc1)S(C)(=O)=O 408619217 NEGIODCPKUFZMI-UHFFFAOYSA-N 466.563 2.979 0 40 JFAB Cc1ccc(C)c(OC[C@@]2(O)CN(CC3(O)CCN(c4ccc(F)cc4)CC3)CC[C@@H]2O)c1C 585285231 DACGPIYYAJJGAB-IGKIAQTJSA-N 472.601 2.959 0 40 JFAB Cc1cc(C)cc(NC(=O)CSc2nc(O)c3cnn(-c4ccc(S(N)(=O)=O)cc4)c3n2)c1 2718476 YQWHRVOMMIZUNA-UHFFFAOYSA-N 484.563 2.516 0 40 JFAB CSc1nc2ccc(NC(=O)[C@H]3C[C@H](O)CN3S(=O)(=O)c3ccc(F)cc3)cc2s1 3344635 LIHSREWVLLDEOS-XJKSGUPXSA-N 467.569 2.920 0 40 JFAB O=C(COc1ncnc2c(Cl)cc(Cl)cc12)N1CCN(S(=O)(=O)c2ccccc2)CC1 3389463 IZZZNPAJVRJQBV-UHFFFAOYSA-N 481.361 2.849 0 40 JFAB NC(=O)c1cc(I)cc(I)c1I 4014507 OVJSATAEGZSMIJ-UHFFFAOYSA-N 498.827 2.599 0 40 JFAB O=C(COC(=O)/C=C/C(=O)OCC(=O)NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2 8685362 CPGWMQYCDPEZBN-OWOJBTEDSA-N 498.620 2.799 0 40 JFAB O=C(CN1CCCC1=O)Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1 8720324 PQCDQBFDWRCFOI-UHFFFAOYSA-N 492.985 2.538 0 40 JFAB COc1ccc(C(=O)CC2(CC(=O)c3ccc(OC)cc3)C(=O)N(C)C(=O)N(C)C2=O)cc1 8781780 BPDVQKJYEDXLTN-UHFFFAOYSA-N 452.463 2.586 0 40 JFAB COc1cc2c(cc1OC)CN(C(=O)[C@@H](CCSC)NS(=O)(=O)c1ccc(C)cc1)CC2 9215975 IIJVILVUUVOHNL-HXUWFJFHSA-N 478.636 2.997 0 40 JFAB biogenic COc1ccc(C(=O)OCC(=O)O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)cc1S(=O)(=O)N1CCOCC1 9403299 UJWCJBCHMLYIRZ-FBBABVLZSA-N 497.610 2.877 0 40 JFAB CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2nc(S(C)(=O)=O)ncc2Cl)cc1 9431684 ISAAEPNCJSJWPZ-CQSZACIVSA-N 487.003 2.739 0 40 JFAB CCOC(=O)c1ccc(S(=O)(=O)Nc2cccc(-c3ccc(S(C)(=O)=O)nn3)c2)cc1 9572699 YRDFNLXNAZTDFU-UHFFFAOYSA-N 461.521 2.525 0 40 JFAB Cc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)NCc3ccc(CS(N)(=O)=O)cc3)c2)cc1 10164449 UKQYQKWCZHWDIR-UHFFFAOYSA-N 487.603 2.823 0 40 JFAB COc1ccc(-c2cc3ncn(CC(=O)N4CCN(c5ccccn5)CC4)c(=O)c3s2)cc1 10278985 JZIJYLVMYMWDIA-UHFFFAOYSA-N 461.547 2.877 0 40 JFAB CCn1/c(=N\C(=O)c2ccc(S(=O)(=O)N(CCOC)CCOC)cc2)sc2cc(F)ccc21 11726381 PPYTXZHMEDIZQY-ZNTNEXAZSA-N 495.598 2.886 0 40 JFAB CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2cccc(OC(F)F)c2)c1 12648155 HWURZNQWQQQRGB-UHFFFAOYSA-N 462.858 2.987 0 40 JFAB Cn1cc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)cn1 12768228 KAICCUGKLSYHMP-GORDUTHDSA-N 462.881 2.639 0 40 JFAB CN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)Nc1cccc(I)c1 12884062 JQDWUPGBQBMTEL-IBGZPJMESA-N 461.259 2.839 0 40 JFAB CCCCn1c(N)c(N(CC(C)C)C(=O)c2ccc(OC[C@H]3CCCO3)cc2)c(=O)[nH]c1=O 12914607 BEYSVAUAAJHAFJ-LJQANCHMSA-N 458.559 2.780 0 40 JFAB COc1ccc(C[C@@H](NC(C)=O)C(=O)NC2CCN(C(=O)Nc3ccccc3OC)CC2)cc1 13085171 IUHPLJCHYDLJIN-JOCHJYFZSA-N 468.554 2.564 0 40 JFAB COc1ccc([C@H](c2nnnn2C[C@@H]2CCCO2)N2CCN(c3ccccc3F)CC2)cc1 13504450 GEADHIJDGWQAMA-NZQKXSOJSA-N 452.534 2.911 0 40 JFAB O=C(NCC1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1)Nc1ccccc1F 13565378 YUQMVQPOJVEQRB-UHFFFAOYSA-N 476.574 2.885 0 40 JFAB COC(=O)c1ccc(Cl)c(NS(=O)(=O)c2ccc(N3C(=O)[C@H](C)CS3(=O)=O)cc2C)c1 13689866 UPSPPWRKSANRPH-GFCCVEGCSA-N 486.955 2.548 0 40 JFAB CCOc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)N(Cc1ccccc1)C(C)C 13736630 DBBCXGWHQRWEBD-UHFFFAOYSA-N 466.581 2.751 0 40 JFAB CSCC[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1cc(F)ccc1F 14356821 CMLCEAVNYWBBSS-HNNXBMFYSA-N 458.508 2.775 0 40 JFAB CCCCn1c(N)c(N(CCC(C)C)C(=O)CC[C@H]2Cc3ccccc3NC2=O)c(=O)[nH]c1=O 14849411 DYAVZENCJULENM-SFHVURJKSA-N 469.586 2.889 0 40 JFAB CSCC[C@@H](NC(=O)C1CCC(CNC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1)C(=O)O 15959791 ZJQLADLUZMVDDA-HIEASXQVSA-N 485.647 2.631 0 40 JFAB biogenic CCn1c(S[C@@H](C(=O)N(C)C)c2ccccc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 17725819 QZNJRDKXNFXWED-OAQYLSRUSA-N 488.635 2.999 0 40 JFAB CCOc1ccc(OC[C@@H](O)CN2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1 23388902 AHIYMPGZJSXZKW-SFHVURJKSA-N 488.528 2.850 0 40 JFAB COc1ccc(OC)c(NC(=O)[C@H](C)OC(=O)CN2C(=O)N[C@@]3(C[C@@H](C)CC(C)(C)C3)C2=O)c1 23703014 WOTHHPMPVIWHGL-ZEUIUJOJSA-N 475.542 2.711 0 40 JFAB CN(Cc1ccc(C(=O)NC2CC2)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)s1 31196293 UEIMKDSXOIDXBT-UHFFFAOYSA-N 455.989 2.573 0 40 JFAB Cc1oc(-c2ccccc2)nc1CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 32876372 JHDWRBPHDDCYDG-UHFFFAOYSA-N 455.536 2.928 0 40 JFAB COc1ccc2c(c1)c([C@H](C(=O)O)N1CCN(c3ccccc3OC)CC1)cn2CC(=O)O 36357354 LJPBIJQSESMFQD-HSZRJFAPSA-N 453.495 2.691 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NC[C@@H](c3ccco3)N3CCCC3)C2)cc1 37205325 ITTIWIKMQXEHGY-NQIIRXRSSA-N 461.584 2.642 0 40 JFAB O=C(CSc1nnc(N2CCN(C(=O)Cc3noc4ccccc34)CC2)s1)NCc1ccco1 38488236 HINCMJUVFLUAQY-UHFFFAOYSA-N 498.590 2.572 0 40 JFAB Cc1ccc(C)c2[nH]c(=O)c(CN(CCCO)Cc3nnnn3Cc3ccc(F)cc3)cc12 57640329 VBGBTSIARHCPRJ-UHFFFAOYSA-N 450.518 2.703 0 40 JFAB CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NCCO[C@H]3CCCC[C@H]3C)CC2)o1 57993832 NJYBUGOGVXOFQA-AEFFLSMTSA-N 470.588 2.569 0 40 JFAB CC(=O)CCc1ccc(OC[C@H](O)Cn2c(C[C@@H]3CCS(=O)(=O)C3)nc3ccccc32)cc1 58614383 NIOUILQAVDCFQO-LEWJYISDSA-N 470.591 2.975 0 40 JFAB CC[C@@H](NCC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)C12CC3CC(CC(C3)C1)C2 62587411 AQOSOEDMTQGDOI-UEMNXXGQSA-N 489.682 2.908 0 40 JFAB O=C(CSc1nnc2c(=O)n(Cc3ccc(F)cc3)ccn12)N1CCN(c2ccccc2)CC1 62639815 POAZBXCRCLSYFF-UHFFFAOYSA-N 478.553 2.519 0 40 JFAB COc1cc2c(cc1OC)CN(C(=O)Cn1cc(OCc3ccccc3)c(=O)cc1CO)CC2 70666330 ZPNOMHZRSIOPGI-UHFFFAOYSA-N 464.518 2.522 0 40 JFAB biogenic C[C@H](NC(=O)COC(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)c1ccc(Br)cc1 102777102 HKUOFAICXHQQDX-RRQGHBQHSA-N 463.328 2.511 0 40 JFAB CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 222412855 PLPUAJCIRCSQHF-INIZCTEOSA-N 451.976 2.578 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O 223031630 BFOQWZJTBXSWEE-HXUWFJFHSA-N 475.611 2.631 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccccc3CN3CCCC3=O)C2)cc1 225525875 LTSBAAWWQJHYNL-JOCHJYFZSA-N 469.607 2.835 0 40 JFAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 225590454 CXXPRAKBZMXZPL-QGZVFWFLSA-N 489.569 2.692 0 40 JFAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 225706614 ZGCNZJCLGLGYFQ-QFIPXVFZSA-N 475.611 2.793 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCc1ccc(OC)c(OC)c1OC 225852259 XADYYHATBSPPRN-UHFFFAOYSA-N 492.594 2.755 0 40 JFAB S=C(NC[C@H]1CCCO1)Nc1nc(Sc2ncccn2)cc(Sc2ncccn2)n1 225909327 WFRIKMRGTPPMDH-GFCCVEGCSA-N 458.598 2.824 0 40 JFAB CSCC[C@H](C(=O)NCc1ccc(N2CCCC2=O)cc1)N1C(=O)[C@@H]2CCCC[C@H]2C1=O 245237262 HHEBYNDLNMDKTK-VAMGGRTRSA-N 457.596 2.727 0 40 JFAB C[C@H]1CCC[C@@H](NC(=O)COC(=O)c2cccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)c2)[C@@H]1C 245264193 BYLRACUWOMCBFA-AAWZQNATSA-N 466.600 2.582 0 40 JFAB CNC(=O)c1cccc([C@H]2CN(CC(=O)Nc3ccc(NC(C)=O)cc3Cl)CCN2C)c1 257211459 BYXQRAZMBRNOOF-OAQYLSRUSA-N 457.962 2.585 0 40 JFAB Cc1cccc(CN(C(=O)CN(c2ccc(F)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1 260727176 INTGJBKRCJCOBJ-GOSISDBHSA-N 463.575 2.842 0 40 JFAB CC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(C(=O)OC(C)C)cc3)C2)cc1 408655220 LPYSHEGVXGVNOT-LJQANCHMSA-N 466.490 2.989 0 40 JFAB COc1ccccc1Oc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cc(C)on3)CC2=O)cc1 408665945 RVRRRSASBJUACY-INIZCTEOSA-N 465.462 3.319 0 40 JFAB COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(O)c(I)c2)C1=O 409238741 LTDLKZQORKRUHU-NTEUORMPSA-N 493.257 2.537 0 40 JFAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCOCC2)C12CN(C(=O)c1ccccc1F)C2 1549168640 XJHLYQJPTJOFPM-JOCHJYFZSA-N 465.525 2.527 0 40 JFAB COc1ccc(C(=O)N2CC[C@@]3(CCc4nnc(C(=O)NC5CCCC5)n4CC3)C2)c(OC)c1 2055785082 BFACAJYMIMUIHP-RUZDIDTESA-N 467.570 2.837 0 40 JFAB Cn1c(NC[C@H](O)c2ccccc2)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C 2306065 KRJNUJIZZDJUIW-KRWDZBQOSA-N 474.348 2.934 0 40 JFAB CCCn1c(=O)c2ccccc2n2c(SCc3nc4cc(C(=O)O)ccc4c(=O)[nH]3)nnc12 3325191 ZVXWEWXFRHJBHR-UHFFFAOYSA-N 462.491 2.681 0 40 JFAB COc1cc(C(=O)OCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)ccc1OC(F)F 3362421 IUQHSBMSYAPQOP-UHFFFAOYSA-N 452.366 2.573 0 40 JFAB CCNC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1-c1cccc(C)c1 3426132 RYSQCQNTZSNTHA-UHFFFAOYSA-N 459.597 2.721 0 40 JFAB COc1cc([C@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@H]2C(=O)c2cccs2)cc(OC)c1OC 6906358 FXBXTDPHFFHMSE-LBTNJELSSA-N 460.430 2.878 0 40 JFAB O=C(CSc1nc(Nc2ccccc2)nc(N2CCOCC2)n1)Nc1cccc(C(=O)O)c1 9096416 XCWJBYDORDIFLX-UHFFFAOYSA-N 466.523 2.881 0 40 JFAB Cc1nn(-c2ccccc2)c(C)c1CN(C)CC(=O)NC(=O)NC[C@@H]1COc2ccccc2O1 9465333 HGXMDGKBMFROPI-HXUWFJFHSA-N 463.538 2.587 0 40 JFAB O=C1Nc2ccccc2S[C@@H]1CC(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 9535837 OXPYZDWSOAZXRX-XMUSRXTASA-N 457.577 2.634 0 40 JFAB CN(CC(=O)Nc1cccc2ccccc12)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 9548736 XLSYJNWGFFYLDK-UHFFFAOYSA-N 487.603 2.884 0 40 JFAB O=C(COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)Nc1cccnc1Cl 9662523 OFJBIHYYDWNLEL-HNNXBMFYSA-N 458.323 2.723 0 40 JFAB Cc1cc(F)ccc1S(=O)(=O)N1CCCC[C@H]1CCNC(=O)C(=O)Nc1ccc(F)cc1 9749788 HCGNMESYJKWQDA-IBGZPJMESA-N 465.522 2.961 0 40 JFAB COc1ccc(CN(C)C(=O)CNC(=O)CNC(=O)c2ccc(Cl)cc2Cl)cc1F 9783150 RHHYOEXQYXXDND-UHFFFAOYSA-N 456.301 2.646 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)C2)cc1 10024582 LWDVZHJZEHRHRO-SFHVURJKSA-N 498.605 2.603 0 40 JFAB CCOc1ccccc1N1CCN(C(=O)c2ccc(NC(=O)CSc3nncn3C)cc2)CC1 10037407 YZIGIRWXEJRKCG-UHFFFAOYSA-N 480.594 2.907 0 40 JFAB COC(=O)C1=C(C(=O)c2ccc(Br)cc2)[C@@H](c2ccc([N+](=O)[O-])cc2)n2nnnc2N1 10231992 PJRMFTFRYAEVQM-MRXNPFEDSA-N 485.254 2.669 0 40 JFAB CC(C)Cn1cnc2c1c(=O)n(CC(=O)NCCc1c[nH]c3ccccc13)c(=O)n2CC(C)C 10578578 IXFMGUWRLOBNBH-UHFFFAOYSA-N 464.570 2.512 0 40 JFAB O=C(CCn1c(=O)[nH]c(=O)c2ccccc21)Nc1nc(-c2ccc3c(c2)CCC(=O)N3)cs1 11452696 VLASEKUQJQDTBO-UHFFFAOYSA-N 461.503 2.727 0 40 JFAB C[C@H]1CCCC[C@@]12NC(=O)N(CN1CCN(S(=O)(=O)c3ccc4ccccc4c3)CC1)C2=O 12632939 NRUWMYROCCQBFQ-MHECFPHRSA-N 470.595 2.604 0 40 JFAB CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)CCN1C(=O)COc2ccccc21 12799364 YXDYRNFLUUNDMI-UHFFFAOYSA-N 451.401 2.798 0 40 JFAB CCc1ccccc1Nc1nc(N)nc(COC(=O)[C@@H]2CC(=O)N(c3ccccc3OC)C2)n1 13073681 KOVKMDWLFVLBLR-MRXNPFEDSA-N 462.510 2.865 0 40 JFAB CCn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)nnc1C1CC1 14184821 HBCQUWMZBOSKBE-UHFFFAOYSA-N 489.667 2.679 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)c2cccc(N3CCCS3(=O)=O)c2)c1 14272813 BEKMMHPACMGIAA-UHFFFAOYSA-N 465.597 2.818 0 40 JFAB CCOc1ccc(C(=O)NCCN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1OCC 15881637 ZFUYWURQDZPMAF-UHFFFAOYSA-N 475.611 2.529 0 40 JFAB Cc1ccc(C)c(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2ccc(F)cc2)c1 17026649 AZAIABKCGIWXLS-UHFFFAOYSA-N 480.525 2.721 0 40 JFAB CON(C)S(=O)(=O)c1ccc(Br)c(C(=O)OCC(=O)N(C)C2CCC(C)CC2)c1 17838153 KZGGEOFITVOQQE-UHFFFAOYSA-N 491.404 2.825 0 40 JFAB COCCCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1 19867523 DJVUMTLYFFDWBH-UHFFFAOYSA-N 465.597 2.554 0 40 JFAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(CS(=O)(=O)N2CCOCC2)cc1 19933924 MRVWFJNQJXUZQF-KRWDZBQOSA-N 459.568 2.629 0 40 JFAB COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)c1cc(NS(C)(=O)=O)ccc1Cl 20038853 XAYHKLLDAUFJGS-UHFFFAOYSA-N 475.976 2.659 0 40 JFAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3cccc(Cl)c3)CC2)N[C@@H]1c1ccc(OC)cc1 20636950 DIWVLPSUNRJOQI-LEWJYISDSA-N 470.957 2.877 0 40 JFAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(N)=O)cc2)Cc2ccccc2)cc1 21025777 GXDLLJUCMZGJQW-UHFFFAOYSA-N 453.520 2.624 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(SCC(=O)Nc2ccc(C(=O)N(C)C)cc2)nc1 22120000 WMJDEYPXRVJWQQ-UHFFFAOYSA-N 450.586 2.545 0 40 JFAB CCn1c(=O)c2ccccc2n(CC(=O)NC[C@@H](c2ccccc2Cl)N2CCCC2)c1=O 22619517 VQIZQLQILFHPJP-NRFANRHFSA-N 454.958 2.790 0 40 JFAB CCCCn1c(=O)n(C[C@H](O)COc2ccccc2C(C)C)c(=O)c2c1nc(CO)n2CCC 25052112 UXSBRGQCGAFYAB-SFHVURJKSA-N 472.586 2.625 0 40 JFAB O=C(CCn1nc(O)c2ccccc2c1=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1 32769022 GWNAFQYIQYKFJK-UHFFFAOYSA-N 461.444 2.645 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1NC(=O)C1(c2cccc(Cl)c2)CC1 40059868 VWLDFUGJBZKJIE-UHFFFAOYSA-N 463.987 2.955 0 40 JFAB CC(C)[C@H](C)C[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C 44146230 KQBCIGPPRFLKLS-GNTNVKQKSA-N 478.670 2.985 0 40 JFAB COC(=O)C1=C(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)NC(=O)N[C@@H]1c1cccc(Cl)c1 67689642 SNYHWEAYFZJAQW-HSZRJFAPSA-N 498.967 2.668 0 40 JFAB CC(=O)c1ccc(S(=O)(=O)NC(=O)[C@@H]2CCN(c3ccccc3Br)C2=O)cc1 72270780 OIWJOPXSSDFCOG-HNNXBMFYSA-N 465.325 2.510 0 40 JFAB CCn1c(=O)/c(=C2/Sc3ccccc3N2C)s/c1=C1/C(=O)N(C)C(=S)N1c1ccccc1 97071197 VRLUCJIYXBKGQH-SVJWQLCWSA-N 480.640 2.609 0 40 JFAB O=C(COc1ccccc1)N1CCN(C(=O)c2nnn3c2CO[C@@H](c2ccc(Cl)cc2)C3)CC1 97137903 CIMSXVIMTPNPAG-OAQYLSRUSA-N 481.940 2.566 0 40 JFAB C[C@H]1CCC[C@@H](NC(=O)COC(=O)c2cccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)c2)[C@H]1C 108855209 BYLRACUWOMCBFA-NPGRCNIMSA-N 466.600 2.582 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O 223086132 ZYJGDKWQSJPPMF-JOCHJYFZSA-N 473.595 2.517 0 40 JFAB CN(C)S(=O)(=O)N(CC(=O)NCCOc1ccccc1C(C)(C)C)c1ccccc1F 223709841 CWSGRIYJHSHUIX-UHFFFAOYSA-N 451.564 2.931 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 223788780 YQMGOAFCCJKGPU-OAHLLOKOSA-N 499.992 2.807 0 40 JFAB COc1ccc(CCC(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1OC 224321150 IOGXCWIWPMEUHL-UHFFFAOYSA-N 462.568 2.616 0 40 JFAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 225005165 JLLWLAFQIKFARG-ROUUACIJSA-N 471.579 2.553 0 40 JFAB COc1ccc(N(CC(=O)NCC2(c3ccccc3)CCOCC2)S(C)(=O)=O)cc1Cl 225382654 WBDXPYIRJMDBRM-UHFFFAOYSA-N 466.987 2.979 0 40 JFAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 225408526 TWGBLJQPFLRTCH-VQTJNVASSA-N 489.638 2.956 0 40 JFAB CCn1c(=O)sc2cc(S(=O)(=O)Nc3cc(OC)c(OC)cc3C(=O)OC)ccc21 225694932 BXAQOMBZGCPLJI-UHFFFAOYSA-N 452.510 2.688 0 40 JFAB COc1ccc(N(CC(=O)NC[C@H]2COc3ccccc3O2)S(=O)(=O)c2ccccc2)cc1OC 260910350 YBKWVZMQNSJNEA-IBGZPJMESA-N 498.557 2.855 0 40 JFAB CCc1cc(Br)ccc1NC(=O)COC(=O)CCN1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408669298 VRNRPWZXJOOFFD-WZBLMQSHSA-N 477.355 2.914 0 40 JFAB CCOC(=O)c1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3)n2C)c1 409327251 IQTSLCPTYDMESV-UHFFFAOYSA-N 453.524 2.653 0 40 JFAB CC(=O)N1CCN(Cc2cccc(OCCn3cccn3)c2)C[C@@](O)(COc2ccc(F)cc2)C1 585274639 LPTUWMLJDPNGEY-SANMLTNESA-N 482.556 2.575 0 40 JFAB CN1CC2(CCN(C(=O)c3cccc4cc[nH]c34)CC2)C[C@@H](O)[C@@H](O)Cc2ccccc2OCC1=O 643574275 MRNFUSZKGTUBEN-XZOQPEGZSA-N 491.588 2.596 0 40 JFAB O=C1NCCCCCOc2ccc(C(=O)NCCS(=O)(=O)N3CCCC3)cc2Cc2cccc1c2 643578793 RXCWTEJHQUBEOX-UHFFFAOYSA-N 499.633 2.725 0 40 JFAB O=C1CCN(C(=O)[C@H]2CCCO2)CCN(c2nc(C(F)F)nc3ccc(Cl)cc23)CCN1 1616032375 MLPJYZRFVYFGCQ-MRXNPFEDSA-N 467.904 2.555 0 40 JFAB Cc1nc([C@H]2CC[C@@H](O)[C@H](NS(=O)(=O)c3ccc(F)cc3)C2)n(-c2nc3ccccc3[nH]2)n1 2332241530 DCHAFMJGWRGMNW-VHKYSDTDSA-N 470.530 2.567 0 40 JFAB COc1cc(C(=O)NCC(=O)O[C@H](C)C(=O)Nc2ncc(Cl)cc2Cl)cc(OC)c1OC 3347965 OAAKYJOGLHPBMD-SNVBAGLBSA-N 486.308 2.714 0 40 JFAB Cc1noc(C)c1COc1cccc(C(=O)OCC(=O)N2CCN(C(=O)c3ccco3)CC2)c1 3372813 ZNTPSPOYAOAUDD-UHFFFAOYSA-N 467.478 2.605 0 40 JFAB O=C(CN1C(=O)N[C@]2(CCCCc3ccccc32)C1=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 8754608 LKNCJBBOOUYDMH-VWLOTQADSA-N 496.589 2.583 0 40 JFAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)CN3C(=O)c4ccccc4S3(=O)=O)cc2)c1 8815799 KHGBVRTZYRKAMV-UHFFFAOYSA-N 485.543 2.579 0 40 JFAB CC(=O)Nc1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c1 8925004 AAVBBEYRSFQUGM-UHFFFAOYSA-N 466.357 2.554 0 40 JFAB Cc1ccc(NC(=O)[C@@H](NC(=O)C2CCN(C(=O)[C@@H](N)Cc3ccccc3)CC2)C(C)C)cc1 8951921 FPYJGUOKYIRWOU-ZEQRLZLVSA-N 464.610 2.883 0 40 JFAB biogenic O=C(CSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2o1)N1CCCc2ccccc21 9373008 WNRSBIAYSAPHIJ-UHFFFAOYSA-N 473.576 2.920 0 40 JFAB Cc1c(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)oc2ccccc12 9458084 IKIOGCXQFKLQSL-UHFFFAOYSA-N 458.492 2.558 0 40 JFAB CN(CC(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1)C1=NS(=O)(=O)c2ccccc21 9578398 DGXJVACLAWLNKP-UHFFFAOYSA-N 464.551 2.691 0 40 JFAB CCOc1ccccc1N1CCN(C(=O)CSCC(=O)NCCc2ccc(OC)cc2)CC1 9630937 AWKMWCTYOKEEBD-UHFFFAOYSA-N 471.623 2.835 0 40 JFAB O=C(CSc1ncc(C(=O)O)n1-c1ccc(F)cc1)NCC(=O)Nc1ccc(F)c(F)c1F 9955512 BVFHMBUGYJPXHD-UHFFFAOYSA-N 482.415 2.974 0 40 JFAB O=C(CC(c1ccccc1)c1ccccc1)NCCCS(=O)(=O)N1CCN(c2ncccn2)CC1 12164526 OPROGDHKCHIQLY-UHFFFAOYSA-N 493.633 2.657 0 40 JFAB O=C(NC1CCCC1)C(=O)N(Cc1ccco1)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccc(F)cc1 12640833 MMBKEGRJHZHNBI-RBBKRZOGSA-N 471.529 2.843 0 40 JFAB CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)NCc3ccc4c(c3)OCCO4)CC2)cc1 12937208 PHILCBHODXFGFF-UHFFFAOYSA-N 459.568 2.797 0 40 JFAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 12982978 ULHJGDIWSDHUPZ-JOCHJYFZSA-N 475.517 2.762 0 40 JFAB COC(=O)c1cccc(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2cc(C)on2)c1 13505825 RTTNEGHFGTXWDV-UHFFFAOYSA-N 456.499 2.580 0 40 JFAB COC(=O)c1c(C)[nH]c(C(=O)O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1C 14233756 QSPUBPFLTWVBGB-INIZCTEOSA-N 491.566 2.777 0 40 JFAB CC[C@H](C)N(C(=O)CSc1ncnc2c1cnn2-c1ccccc1)[C@@H]1CCS(=O)(=O)C1 15088360 WENGYJNRNYKKRW-DOTOQJQBSA-N 459.597 2.722 0 40 JFAB Cc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)cc1F 18445230 LNSMDGCTXVAYNG-YJBOKZPZSA-N 464.515 2.775 0 40 JFAB CC(C)(C)NC(=O)c1ccccc1NC(=O)c1ccc(CS(=O)(=O)N2CCOCC2)cc1 20036585 SQBCWIYVLJJPMG-UHFFFAOYSA-N 459.568 2.629 0 40 JFAB O=C(CN1CCN(Cc2ccccc2)CC1)NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O 23468135 NTZVROSXWQNZAT-JWGURIENSA-N 482.581 2.796 0 40 JFAB CC[C@@H](C)[C@@H](NC(=O)c1ccccc1)C(=O)N1CCN(Cc2nc(N)c3ccccc3n2)CC1 24498259 RJUJTKJEIQUQRD-WZONZLPQSA-N 460.582 2.701 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NC[C@@H]1COc2ccccc2O1 24772364 WWLBETDRSLFEHU-QGZVFWFLSA-N 460.552 2.830 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)N2C[C@@H](C(=O)N(C)C)Oc3ccccc32)c1 32810521 WWVHQHGERXSDDY-NRFANRHFSA-N 459.568 2.522 0 40 JFAB CCN(C(=O)[C@H](C)OC(=O)c1[nH]c2ccccc2c1Br)[C@@H]1CCS(=O)(=O)C1 40106448 SWYOJZNTCPSQPO-NWDGAFQWSA-N 457.346 2.511 0 40 JFAB COc1cc(NC(=O)C(=O)NCc2cccc(Cl)c2)ccc1N1CCCCS1(=O)=O 40288010 QHOWMSIHZZADIY-UHFFFAOYSA-N 451.932 2.534 0 40 JFAB COC(=O)[C@@H](CC(C)C)NC(=O)CCCNC(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1 46086737 IBRFDVNKMQNOGU-HXUWFJFHSA-N 461.603 2.704 0 40 JFAB COc1ccc(CCN2C[C@@H](C(=O)N3CCN(C(=O)c4ccccc4Cl)CC3)CC2=O)cc1OC 49597274 OHUMKUMAUOLCKV-IBGZPJMESA-N 499.995 2.733 0 40 JFAB COc1ccc(OC)c(CCN2CC(=O)N(c3ccc(C(C)C)cc3)[C@@H]3CS(=O)(=O)C[C@@H]32)c1 55408766 WDOFOQLOGUKPJL-XZOQPEGZSA-N 472.607 2.884 0 40 JFAB O=C(CN1CCN(C(=O)c2ccc(-n3cnnn3)cc2)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1 62679063 MFGKFTNUILMCDT-UHFFFAOYSA-N 493.877 2.731 0 40 JFAB O=C(COc1ccc(I)cc1)OCC(=O)N1CCN(c2ccc(F)cc2)CC1 72331018 LZMFCUIAGGHXSG-UHFFFAOYSA-N 498.292 2.701 0 40 JFAB CCOC(=O)N1CCN(C(=O)[C@H]2c3ccccc3C(=O)N(C)[C@H]2c2ccc(OC)c(OC)c2)CC1 95477197 RVWGBBUIADZFKJ-GOTSBHOMSA-N 481.549 2.915 0 40 JFAB Cc1ccc(S(=O)(=O)NCCN2CCN(S(=O)(=O)c3ccc(C)c(C)c3C)CC2)c(C)c1C 96309049 BVAMGAAYRFQSPK-UHFFFAOYSA-N 493.695 2.822 0 40 JFAB O=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2nnn3c2CO[C@@H](c2ccccc2)C3)CC1 97137488 BRKIJTUZOWKYOQ-HXUWFJFHSA-N 451.914 2.801 0 40 JFAB CCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(OC)cc3OC)CC2=O)cc1 138974419 BYBNSCNWZAIJJX-QGZVFWFLSA-N 484.505 2.805 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 223433599 PCILBNHPJOAFKB-FQEVSTJZSA-N 496.029 2.976 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O 223787067 VJLMBCCPNCAXBF-KRWDZBQOSA-N 479.574 2.544 0 40 JFAB COc1cccc(OCCNC(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)c1 223868966 OTCNXENIUKLAEX-UHFFFAOYSA-N 471.373 2.727 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 224867754 WHBYRPZXVMBANC-OAHLLOKOSA-N 485.528 2.813 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3nc(-c4ccc(C)cc4)no3)CC2)cc1 225502148 HXPCOPYDEKTZQU-UHFFFAOYSA-N 470.551 2.771 0 40 JFAB COc1ccccc1OC[C@H](C)NS(=O)(=O)c1nnc(NC(=O)c2cccc(C)c2)s1 225664303 LZVFEAHWNGTFAR-AWEZNQCLSA-N 462.553 2.853 0 40 JFAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2cccc(-c3nc(C)cc(=O)[nH]3)c2)cc1 226057677 UZYUAUBLPVJUPR-UHFFFAOYSA-N 470.551 2.793 0 40 JFAB Cc1cc(NC(=O)[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4F)[C@@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@@]2(C)O4)no1 227144159 UGZBXOLTQWMBEM-ULDDYYNKSA-N 496.539 2.716 0 40 JFAB CN(C)[C@@H]1CC[C@@]2([C@H](O)CNC(=O)CC3(O)CCCCC3)C[C@H](c3ccccc3)C[C@](C)(O2)[C@H]1O 257325324 WSMLYBDCMNMTGV-HRCVQVESSA-N 488.669 2.725 0 40 JFAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NC[C@H]3COc4ccccc4O3)Oc3ccccc32)cc1 260893016 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458.518 2.813 0 40 JFAB O=C1COc2ccc(C(=O)COC(=O)c3cccc(S(=O)(=O)N4CCc5ccccc54)c3)cc2N1 3226099 KYJRFSRDTSOCNE-UHFFFAOYSA-N 492.509 2.809 0 40 JFAB CCCCn1c(N)c(N(C(=O)c2ccc(N3CCCC3=O)cc2)C2CCCC2)c(=O)[nH]c1=O 3362444 UYSNJLMAZNSUHS-UHFFFAOYSA-N 453.543 2.635 0 40 JFAB CCOC(=O)c1cccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NC(=S)Nc4ccccc4)CO[C@H]23)c1 3841736 XTGVDSBEUIIQOT-MTQWCTHYSA-N 471.535 2.933 0 40 JFAB biogenic,in-vitro COc1cc(NC(=O)CCCc2nnc3n(C)c(=O)c4sccc4n23)cc(OC)c1OC 8589585 WLCTYKNZJYDRRZ-UHFFFAOYSA-N 457.512 2.630 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nccn1Cc1ccccc1 9058194 SMGAIWKYMGMKHL-UHFFFAOYSA-N 486.619 2.992 0 40 JFAB COc1ccc(Br)c(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)c1 9119518 BCCXKQXXUSLLLB-UHFFFAOYSA-N 471.329 2.504 0 40 JFAB O=C(c1ccc(N2C(=O)c3ccccc3C2=O)cc1)N1CCN(S(=O)(=O)c2cccs2)CC1 9284294 UCQNZEXPCOXGEW-UHFFFAOYSA-N 481.555 2.695 0 40 JFAB O=C(CSc1nnc(NC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)s1)Nc1ccc2c(c1)OCO2 9517873 VFITVCYHBWTXDZ-ZDUSSCGKSA-N 497.558 2.989 0 40 JFAB CCOc1ccc(CCNC(=O)CN2C(=O)N[C@](C)(c3ccc(C)cc3)C2=O)cc1OCC 9561919 HBCXRODBLLKSMY-RUZDIDTESA-N 453.539 2.918 0 40 JFAB O=C1Nc2ccccc2S[C@@H]1CC(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 9579457 WVGWCTZZLGEGQS-LJQANCHMSA-N 463.556 2.552 0 40 JFAB Cn1c(=O)n(CCCO)c(=O)c2c1nc1n(-c3ccc(Br)cc3)c(-c3ccccc3)cn21 9713382 VZOPPKWOGLEURY-UHFFFAOYSA-N 494.349 2.951 0 40 JFAB O=C(NCC[C@@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1)C(=O)NCc1ccccc1F 9748013 FYXPEJKYFQQXQY-SFHVURJKSA-N 481.977 2.845 0 40 JFAB Nc1c(N(C(=O)C[C@@H]2OC(=O)c3ccccc32)C2CCCC2)c(=O)[nH]c(=O)n1Cc1ccccc1 9986521 JXJDJUWVHYTVRY-FQEVSTJZSA-N 474.517 2.745 0 40 JFAB Cc1ccc(N(CCCC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)S(C)(=O)=O)cc1C 10330690 CNTJOHJNZCJSCM-UHFFFAOYSA-N 467.613 2.884 0 40 JFAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1 11244093 OJHSSHCUWRHBQX-OAHLLOKOSA-N 491.541 2.755 0 40 JFAB COc1cc(C(=O)NCCn2ncc3c(N4CCCCCC4)ncnc32)cc(OC)c1OC 11665978 LCEUJHQPQWCIQH-UHFFFAOYSA-N 454.531 2.663 0 40 JFAB Cc1ccc([C@H](C(=O)NC(C)(C)C)N(CCCO)C(=O)Cn2nnc(-c3ccc(F)cc3)n2)cc1 12476783 UFUVBKJOCACRFX-JOCHJYFZSA-N 482.560 2.655 0 40 JFAB NS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)c1 12534811 KASFZOUPCBVJAQ-INIZCTEOSA-N 486.619 2.800 0 40 JFAB COc1ccc(Br)cc1S(=O)(=O)Nc1ccc(N2CCCS2(=O)=O)cc1 12604642 MRZRVVHRDSNBNV-UHFFFAOYSA-N 461.359 2.798 0 40 JFAB CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4ccccc4)CC3)CC2)cc1 13038682 BJPNXUHJLAFPOZ-UHFFFAOYSA-N 455.580 2.639 0 40 JFAB COc1ccccc1N1CCN(CC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)CC1 13038864 LWQLBRPXAYNRDR-UHFFFAOYSA-N 472.611 2.631 0 40 JFAB CCOc1cc2c(cc1CNC(=O)CN1C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C1=O)O[C@@H](C)C2 14094931 SHABSDIGRDYRRZ-BTYIYWSLSA-N 476.533 2.669 0 40 JFAB O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 15932172 GOCXANAAWCZESZ-UHFFFAOYSA-N 465.453 2.694 0 40 JFAB CCn1c(CN(C)Cc2ccc(OC)c(OC)c2OC)nc2cc(S(=O)(=O)N(C)C)ccc21 16561887 WENXRFPNSFFUAE-UHFFFAOYSA-N 476.599 2.964 0 40 JFAB O=C(c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc12)N1CCC[C@@H]1c1cccs1 16695165 ANHPLOCENVWILY-LJQANCHMSA-N 473.576 2.588 0 40 JFAB CCOc1cccc(C(=O)N(Cc2cc(OC)c(OC)c(OC)c2)[C@@H]2CCS(=O)(=O)C2)c1 16751906 DSQPCPIDCRBZCJ-GOSISDBHSA-N 463.552 2.941 0 40 JFAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CCCN3C(=O)c4ccccc4C3=O)cc2)n1 20046852 AKLGAIWTGWUVLY-UHFFFAOYSA-N 479.518 2.601 0 40 JFAB O=C(CN1CCN(Cc2cc(=O)n3ccsc3n2)CC1)N[C@H](c1ccccc1)c1cccs1 22780765 LHADIXBNRHSQAZ-HSZRJFAPSA-N 479.631 2.841 0 40 JFAB Cc1ccc(-n2c(S[C@@H](C)C(=O)N(C)[C@@H]3CCS(=O)(=O)C3)nc3ccccc3c2=O)cc1F 24713186 KQUXXTDDOJZZLZ-DOTOQJQBSA-N 489.594 2.959 0 40 JFAB Cc1nn(C)c2nc(-c3ccco3)cc(C(=O)N3C[C@H](C(=O)N4CCOCC4)Oc4ccccc43)c12 25174468 AMLWVJKKAWJDHN-JOCHJYFZSA-N 487.516 2.803 0 40 JFAB C[C@H](C(=O)NC1CC1)N1CCN(Cc2nc3scc(-c4ccc(F)cc4)c3c(=O)[nH]2)CC1 32869525 DKQYBEJNANGPLZ-CQSZACIVSA-N 455.559 2.575 0 40 JFAB Cc1ccnc(NC(=O)C2CCN(CC(=O)N(C)CC(=O)Nc3ccccc3Cl)CC2)c1 40149595 CMRXBHHNSBCLIN-UHFFFAOYSA-N 457.962 2.791 0 40 JFAB Cc1ccc(Cn2c(N3CCN(Cc4cccc(Cl)c4)CC3)nc3c2c(=O)[nH]c(=O)n3C)cc1 56952668 VURNEZXUUDCMDW-UHFFFAOYSA-N 478.984 2.756 0 40 JFAB COc1cccc(CNC(=O)[C@H]2Cn3ccnc3C3(CCN(Cc4ccc(C)o4)CC3)O2)c1 96036636 KNWYKOUFRIRJBD-JOCHJYFZSA-N 450.539 3.000 0 40 JFAB COC(=O)c1ccc([C@H]2C(C(=O)Nc3ccccc3C)=C(C)Nc3c2c(=O)n(C)c(=O)n3C)cc1 100421521 WEFPNYVFRBOQGR-FQEVSTJZSA-N 474.517 2.649 0 40 JFAB CCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cccc(C(C)=O)c3)CC2=O)cc1 138744016 XJFNYDDLHLCRKU-LJQANCHMSA-N 466.490 2.991 0 40 JFAB CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 223531954 AQWZXATVEGMZJQ-LJQANCHMSA-N 477.602 2.968 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 223698707 WSQSEOGHNBONDE-INIZCTEOSA-N 482.002 2.668 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 224540305 LDRTWTIDUYYAIA-OAQYLSRUSA-N 497.564 2.683 0 40 JFAB C[C@@H](C(=O)NCc1cccc(CN2CCOCC2)c1)N(c1ccc(Cl)cc1)S(C)(=O)=O 224721804 JXIPAFZPKQBTSN-KRWDZBQOSA-N 466.003 2.643 0 40 JFAB COC(=O)c1ccc(OC)c(NS(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)c1 224820698 SCOXSYFIBSCXBB-UHFFFAOYSA-N 462.509 2.695 0 40 JFAB CO[C@@H]1[C@@H]2O[P@](=O)(O)OC[C@@H]2O[C@H]1n1c(Sc2ccc(Cl)cc2)nc2c(N)ncnc21 256169580 BCGHHRAUZWOTNH-MZXFEWSRSA-N 485.846 2.641 0 40 JFAB O=C(CN1C[C@@H](O)[C@H](Oc2cccc(C(=O)O)c2)C1)Nc1ncc(Cc2ccc(F)cc2)s1 257221305 DOKBVJXLLKKHKI-WOJBJXKFSA-N 471.510 2.634 0 40 JFAB CCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(OC)c(OC)c3)C2)cc1 408555303 WKRSXXWLTFCFII-QGZVFWFLSA-N 476.551 2.920 0 40 JFAB CCOC(=O)N1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc4ccccc4c3)C2)CC1 408559325 WNEJJJNQBKNLGP-HXUWFJFHSA-N 459.568 2.541 0 40 JFAB C[C@H](NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(C(C)(C)C)cc2)C1)c1ccccc1 408654537 KARLKPKENWEVPY-PXNSSMCTSA-N 465.550 2.898 0 40 JFAB Cc1c(NC(=O)COC(=O)CN2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)ccc(Br)c1Cl 408657422 KAMPVCXYVPCEGN-NXKWAJLKSA-N 483.746 2.924 0 40 JFAB CC(=O)c1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 408663904 PCABDKUGPRHINE-MIXHGWOXSA-N 486.524 2.789 0 40 JFAB COC(=O)C(=Cc1cc(Br)c(OS(=O)(=O)c2ccccc2)c(OC)c1)C(=O)OC 409069564 LPCBYBOIXAJFEM-UHFFFAOYSA-N 485.308 2.955 0 40 JFAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O 409148234 YPQVBWIRRLCFEE-HNNXBMFYSA-N 463.556 2.637 0 40 JFAB COc1ccc(-c2cnc(NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)OCc3ccccc3)n2C)cc1 1637887488 LIDZGMPNTBFZIH-QUCCMNQESA-N 450.495 2.806 0 40 JFAB O=C(CN(C(=O)Cn1nnc(-c2cccs2)n1)c1cccc(C(F)(F)F)c1)NC[C@H]1CCCO1 887643 UAKHQLMJGSMNRQ-MRXNPFEDSA-N 494.499 2.749 0 40 JFAB COc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(Cc3ccccc3F)c(=O)n2C)c(OC)c1 2330907 LICUOVREAZZIPP-OAHLLOKOSA-N 479.512 2.889 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(C)c3C)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 8451801 PBBJZQCRCMLAND-FJWZAKCXSA-N 495.601 2.771 0 40 JFAB CCOC(=O)c1cccc(NC(=O)Cn2ccn3nc(-c4ccc(OC)c(OC)c4)cc3c2=O)c1 9327535 ZXFVABYYEGYBGM-UHFFFAOYSA-N 476.489 2.996 0 40 JFAB CCn1cc(C(=O)N[C@@H](CC(C)C)C(=O)NCc2ccccn2)c(=O)c2cc3c(cc21)OCO3 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GNMAVAKPIYEQOR-HSZRJFAPSA-N 477.609 2.733 0 40 JFAB CC(C)(C)NC(=O)NC(=O)COC(=O)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O 12643532 VTPRVLPAKYXHHF-UHFFFAOYSA-N 484.962 2.602 0 40 JFAB Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N(CC(=O)NC2CCCC2)Cc2ccc(F)cc2)cc1 12644975 OBQBTHLLALVLRV-SFHVURJKSA-N 475.586 2.889 0 40 JFAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)CSc1nccn1-c1cccc(F)c1 12813929 QNOVTANALNURRE-LJQANCHMSA-N 491.614 2.935 0 40 JFAB Cc1nn([C@H](C)C(=O)Nc2ccc3c(c2)OCO3)c(C)c1S(=O)(=O)N(C)Cc1ccco1 12862536 IPUARZVLLDBAOU-OAHLLOKOSA-N 460.512 2.842 0 40 JFAB CCCn1c(=O)n(C[C@H](O)COc2ccc(C(C)(C)C)cc2C)c2cc(S(N)(=O)=O)ccc21 12918845 UMQDZFSCMWNXLA-SFHVURJKSA-N 475.611 2.906 0 40 JFAB O=C(CCCOc1ccccc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 13041909 YKUTWUUWJRWSDF-UHFFFAOYSA-N 460.552 2.540 0 40 JFAB C[C@H](Sc1nnc(C2CC2)n1Cc1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 13117007 QGRLOQHKRKEXLV-AWEZNQCLSA-N 457.581 2.971 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)NCc2ccc(CN3CCCCC3)cc2)CC1 14239938 CMJVIEXKWGNRIC-UHFFFAOYSA-N 474.627 2.994 0 40 JFAB COc1cccc([C@@H](CNC(=O)[C@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)N2CCCC2)c1 14242846 YTFWHYMXIJWTHN-NZQKXSOJSA-N 496.633 2.809 0 40 JFAB O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)[C@H]1CC(=O)N(Cc2ccco2)C1 14252398 AXUJQQMPLRDNCI-AWEZNQCLSA-N 451.932 2.705 0 40 JFAB CN(Cc1ccc(OCC(=O)Nc2ccccc2C(=O)NCc2ccco2)cc1)S(C)(=O)=O 14396689 FGWRZEGXJFDJJY-UHFFFAOYSA-N 471.535 2.619 0 40 JFAB Cn1nc(C(=O)Nc2ccc(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)cc2)ccc1=O 16016170 IAQWJSXLAXFCJB-UHFFFAOYSA-N 466.563 2.676 0 40 JFAB CN(Cc1ccccc1N1CCOCC1)C(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1 16110840 GTDYKWRSNKIYGD-UHFFFAOYSA-N 475.586 2.722 0 40 JFAB CS(=O)(=O)N(CC(=O)NCc1ccc(F)cc1)c1ccc(I)cc1 20110243 ASRHTFHOMAZSHZ-UHFFFAOYSA-N 462.284 2.513 0 40 JFAB CCN(c1cc(OC)c(OC)cc1C(=O)Nc1cc(OC)c(OC)cc1C(=O)OC)S(C)(=O)=O 22252290 GEAHHOWORZUMMH-UHFFFAOYSA-N 496.538 2.546 0 40 JFAB O=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)N(C1CCCCC1)[C@@H]1CCS(=O)(=O)C1 22917468 IWOWTEDZFAZFMX-JOCHJYFZSA-N 468.063 2.806 0 40 JFAB Cc1c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)c(=O)n(-c2ccccc2)n1C 24606608 ZQNRYOIYGJGIDE-MRXNPFEDSA-N 460.581 2.585 0 40 JFAB CN(C)c1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1nnc(-c2ccccc2)n1C 24833741 WOTMBFVIWHRLLH-UHFFFAOYSA-N 474.612 2.529 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CNc1ccccc1Br 25060395 VBVGEOSSILCOGG-UHFFFAOYSA-N 468.373 2.829 0 40 JFAB COC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)CN1C(=O)N[C@@](C)(c2ccc(C)cc2)C1=O)CC3 25451876 OUWBWGQLKRZWKY-SANMLTNESA-N 474.517 2.615 0 40 JFAB CNC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 27062271 GGVQHAKESABCTH-CQSZACIVSA-N 495.985 2.756 0 40 JFAB COc1ccc(OC)c(-c2cc(C(=O)N3CCN(S(C)(=O)=O)CC3)c3ccccc3n2)c1 28227584 XXZNBIRKQSJBNM-UHFFFAOYSA-N 455.536 2.636 0 40 JFAB COC(=O)c1ccccc1NC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 32907256 PUBBZXCLSSLDPM-UHFFFAOYSA-N 457.552 2.890 0 40 JFAB COC(=O)[C@H](c1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2ccc(OC)c(OC)c2)CC1 32911903 CRAWWSRJKZOESH-FQEVSTJZSA-N 468.959 2.578 0 40 JFAB CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)c1C 35286880 MXMDPZLICVZPND-KRWDZBQOSA-N 489.594 2.573 0 40 JFAB Cc1ccc(Cl)cc1N1CCN(C(=O)CCc2nnc3n(C)c(=O)c4sccc4n23)CC1 35528426 JETZPVDCSWWJOG-UHFFFAOYSA-N 470.986 2.886 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(OC(F)F)cc3C)CC2)cc1 36254178 CTMGLXUJRIXFGZ-UHFFFAOYSA-N 453.511 2.850 0 40 JFAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)N(Cc2cc(OC)ccc2OC)c2cnn(C)c2)C1=O 48304230 DLKCQBZDBININX-AREMUKBSSA-N 491.548 2.828 0 40 JFAB O=C(/C=C/c1ccc2c(c1)OCCO2)NC[C@H](NC(=O)/C=C/c1ccc2c(c1)OCCO2)C1CC1 58213590 LXNFLCLENKPICO-OMSHLMNGSA-N 476.529 2.967 0 40 JFAB COc1cccc(CNC(=O)C2CCN(c3nc(NC(C)=O)c(C(=O)N4CCCC4)s3)CC2)c1 67246110 HBASTDYPGGIDMF-UHFFFAOYSA-N 485.610 2.879 0 40 JFAB COC(=O)Cn1/c(=N/C(=O)c2ccc(Cl)cc2Cl)sc2cc(S(N)(=O)=O)ccc21 100876621 MEWQVGRSQCBBPX-FXBPSFAMSA-N 474.347 2.571 0 40 JFAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(O[C@@H](C)C(=O)OC)c(Cl)c3)C2=O)o1 107766811 AVTKIYSROWKJFS-GPILYODUSA-N 462.842 2.753 0 40 JFAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)OC)C2=O)cc(I)c1OC 205696998 WSRXMOCLFLBSEY-KPKJPENVSA-N 477.276 2.908 0 40 JFAB C[C@@H]1Cc2ccccc2N1CCCNS(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1 222776026 SKMXXIUCPSWMNW-OAHLLOKOSA-N 457.581 2.910 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 223351939 AOEJJSZRGLKZKU-KRWDZBQOSA-N 498.388 2.691 0 40 JFAB COc1ccccc1OCCNC(=O)CCCN(c1cc(C)ccc1OC)S(C)(=O)=O 224764168 CDPIGSWHTGPTHS-UHFFFAOYSA-N 450.557 2.754 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 225223999 FHJHNMJGINAPFM-MRXNPFEDSA-N 451.976 2.578 0 40 JFAB COc1ccc(OC[C@H](C)NC(=O)CCCN(c2ccc(OC)cc2)S(C)(=O)=O)cc1 225828039 ZWVJBQDLOASKKS-KRWDZBQOSA-N 450.557 2.834 0 40 JFAB CC1(C)[C@H](CC(=O)N[C@H](O)C(Cl)(Cl)Cl)C[C@H]1C(=O)N[C@@H](O)C(Cl)(Cl)Cl 254419924 OGTLIIHRGUPOEW-DERVNVNRSA-N 479.015 2.648 0 40 JFAB CCc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](CC)C(=O)NC)S(C)(=O)=O 260855944 GTTSAHHXOZLZFX-HXUWFJFHSA-N 463.575 2.708 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccccc3CN3CCCC3=O)C2)cc1 260899534 LTSBAAWWQJHYNL-QFIPXVFZSA-N 469.607 2.835 0 40 JFAB Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@@H](C(=O)NC[C@H]1COc3ccccc3O1)O2 260913008 ZJYAZOGOXNEZNP-UUOWRZLLSA-N 480.542 2.908 0 40 JFAB Cc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCCCn4ccnc4)CC3=O)cc2)cc1 408615789 SGQYLNXFAWALKF-FQEVSTJZSA-N 475.549 2.768 0 40 JFAB Cc1ccccc1N1CCC(O)(CN2CC[C@H](O)[C@@](O)(COc3ccc(Cl)c(F)c3)C2)CC1 585284866 ABFSJECVNKYNKC-ZCYQVOJMSA-N 478.992 2.996 0 40 JFAB COC(=O)C[C@@H](c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O)c1cc2cccc3c2n(c1=O)CCC3 604406303 FSSSQEPCTXHGSV-HXUWFJFHSA-N 488.544 2.784 0 40 JFAB biogenic C[C@@H]1Cc2ccccc2N1C(=O)COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1 2653335 RBAKHACDKUPYJP-MRXNPFEDSA-N 454.504 2.893 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(O)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 8397211 RTXRNACIPVJBDX-UBXANZILSA-N 450.516 2.513 0 40 JFAB CCCCCCSC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O 8665867 QWAPZLBVSLSCGX-YSFYHYPLSA-N 492.587 2.590 0 40 JFAB Cc1ccccc1-n1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1N1CCOCC1 8721192 TZWNJIGAXIVEMJ-UHFFFAOYSA-N 467.551 2.914 0 40 JFAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CC(=O)Nc1c(C)nn(-c2ccccc2)c1C 8940029 NAOXNDZAENNGGD-NRFANRHFSA-N 484.626 2.733 0 40 JFAB Nn1c(SCC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)nnc1-c1cccs1 8981024 VWEMOAXLDDNWEG-UHFFFAOYSA-N 499.043 2.889 0 40 JFAB CC[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N(C)CC(=O)Nc2ccc(Cl)cc2)C1=O 9223562 SBJBTLWJHMHBMT-QFIPXVFZSA-N 460.893 2.733 0 40 JFAB O=C(Nc1ccnn1Cc1ccccc1Cl)c1cccc(S(=O)(=O)N2CCOCC2)c1 9257515 COISGSKTWXDWGM-UHFFFAOYSA-N 460.943 2.858 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@H]1CC(=O)N(CCc2ccc(F)cc2)C1 9426583 OUVIDPNYLFNYAG-SFHVURJKSA-N 459.543 2.640 0 40 JFAB COc1cccc(-n2c(=O)c3ccccc3n3c(SCC(=O)NC(=O)NC4CCCC4)nnc23)c1 9495202 FXIMBXDMWMUYOX-UHFFFAOYSA-N 492.561 2.903 0 40 JFAB CC(C)Cc1nc(SCC(=O)Nc2nc3ccccc3s2)c2c(=O)n(C)c(=O)n(C)c2n1 9517421 NJGKNAMASQZUKS-UHFFFAOYSA-N 470.580 2.566 0 40 JFAB Cc1ccc2c(CC(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)cc(=O)oc2c1 9565572 GLDBNYZRFGGZHJ-UHFFFAOYSA-N 450.476 2.873 0 40 JFAB Cc1ccc(NC(=O)COC(=O)CCc2nc3ccccc3s2)cc1S(=O)(=O)N(C)C 9581140 XGWVFSBVMLLMCK-UHFFFAOYSA-N 461.565 2.970 0 40 JFAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)Nc1ccc(Cl)c(Cl)c1 9664757 STNGGQVCFHKSPP-UHFFFAOYSA-N 473.334 2.810 0 40 JFAB Cc1ccc(-c2n[nH]c(SCC(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3C)n2)cc1 9671862 FNSCDEWEFCTEIC-UHFFFAOYSA-N 487.607 2.840 0 40 JFAB C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)C1=O 9865679 VGDOZTYEUKYCIW-HHHXNRCGSA-N 481.512 2.974 0 40 JFAB C[C@@H]1Cc2ccccc2N1C(=O)CSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2o1 9952383 ZSGFNIRBDVFZED-OAHLLOKOSA-N 473.576 2.919 0 40 JFAB CS(=O)(=O)N(CC(=O)NCCCc1ccccc1)c1ccc(I)cc1 10110253 MKUYBTRAVGEYGS-UHFFFAOYSA-N 472.348 2.806 0 40 JFAB CCCC[C@H](CC)CNc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@@H](O)COc1ccc(OC)cc1 10385881 SRDYTAZYNVVJKU-ZWKOTPCHSA-N 487.601 2.511 0 40 JFAB COc1ccc(S(=O)(=O)NCc2cc(OC)c(OC)c(OC)c2)cc1I 10543863 FHVRKBPNLJNPRT-UHFFFAOYSA-N 493.319 2.804 0 40 JFAB COCCN(C(=O)CSc1c(C)c(C)cc(C)c1C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 10560694 KECBUCCUOCZQBU-UHFFFAOYSA-N 462.616 2.780 0 40 JFAB CCOC(=O)[C@@H](C)Oc1cccc2c(=O)n(CC(=O)NCCc3ccc(OC)c(OC)c3)ccc12 12080556 LCYAEXACVIWYDO-QGZVFWFLSA-N 482.533 2.708 0 40 JFAB Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)N3CCN(CC(=O)N4CCCC4)CC3)cc12 12594346 GNIJJYDLTBFFNQ-UHFFFAOYSA-N 469.586 2.974 0 40 JFAB CSCC[C@@H](NC(=O)c1ccccc1)C(=O)N1CCN(S(=O)(=O)c2cc(C)ccc2C)CC1 12862101 VWXDADOHCPPQFN-OAQYLSRUSA-N 489.663 2.688 0 40 JFAB CCN(CC(=O)Nc1c(F)cccc1F)C(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)CC 13015739 SKKSDRJLSUFQMG-LJQANCHMSA-N 465.522 2.528 0 40 JFAB COc1ccc(/C=C2\SC(=O)N(CCNC(=O)CN3CCc4ccccc43)C2=O)cc1OC 13040110 FSBRRICTTYZDFG-STZFKDTASA-N 467.547 2.919 0 40 JFAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1 13633250 XBJMUTXBVUPMIN-JXMROGBWSA-N 457.596 2.563 0 40 JFAB Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)[C@H](C)n3c(=O)oc4ccccc43)CC2)c(C)c1 14109540 LEMWPOOJHNSFQH-SFHVURJKSA-N 457.552 2.614 0 40 JFAB COc1ccc(C(=O)O[C@H](C)C(=O)NC2CCCCCC2)cc1S(=O)(=O)N1CCCC1 14157308 UUOBKGZCMRRQRE-MRXNPFEDSA-N 452.573 2.864 0 40 JFAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NNC(=O)Cc2c[nH]c3ccccc23)c1 15583894 FEXCFUUBZOIOCK-UHFFFAOYSA-N 462.531 2.997 0 40 JFAB CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc4c(=O)n5c(nc4c3)CCC5)CC2)cc1 15759728 OZPQJNLCXICTCQ-UHFFFAOYSA-N 480.590 2.613 0 40 JFAB O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCN(C[C@@H](O)COc2cccc3ccccc23)CC1 17741488 SQRNLQJKECAZOP-OAQYLSRUSA-N 498.601 2.747 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)N[C@@]2(C(F)(F)F)N=C(c3ccccc3)N(C(C)C)C2=O)cc1 19939535 ISIUXBGFUVSKEJ-FQEVSTJZSA-N 482.484 2.879 0 40 JFAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc3c(c2)OCO3)cc1OC 20005526 YVERFNMZQSFAHE-IBGZPJMESA-N 484.530 2.961 0 40 JFAB COc1ccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(F)ccc3OC)C2)cc1OC 20017693 RJNQJJYHYUBVGP-INIZCTEOSA-N 466.531 2.569 0 40 JFAB COc1ccccc1N1CCN(C(=O)CN(c2ccc(C)c(Cl)c2)S(C)(=O)=O)CC1 20237464 VSRPLQPZVQJYPE-UHFFFAOYSA-N 451.976 2.772 0 40 JFAB CCCCc1ccc(N2C(=O)[C@@H]3[C@@H](CC(N)=O)N[C@@]4(C(=O)Nc5c4ccc(Cl)c5C)[C@@H]3C2=O)cc1 20611054 FEFACXBMORQQRK-VLMJQKPGSA-N 494.979 2.791 0 40 JFAB biogenic C[C@H](OC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)C(=O)c1ccc(Cl)cc1 21944168 WVSLDBCRQMAXFI-ZDUSSCGKSA-N 455.891 2.928 0 40 JFAB Cc1nnc(NC(=O)CSc2nnc(N3CCN(c4ccc(F)cc4)CC3)s2)s1 23139849 LQHRIGXQPWWKIQ-UHFFFAOYSA-N 451.578 2.895 0 40 JFAB Cc1cnc2c(S(=O)(=O)N3CCC(C(=O)O[C@@H](C)C(=O)NCC(C)C)CC3)cccc2c1 23552717 BEWSEOZBMBLYAB-KRWDZBQOSA-N 461.584 2.648 0 40 JFAB O=C(c1cccc(S(=O)(=O)NCc2ccco2)c1)N1CCN(Cc2ccc3c(c2)CCO3)CC1 23936690 VKBOEGKWJNWSBS-UHFFFAOYSA-N 481.574 2.651 0 40 JFAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)Nc1ccc(C)c(C)c1 25702672 AXFPYOUZOBROIZ-UHFFFAOYSA-N 458.511 2.679 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)N2CCN([C@@H]3CC(=O)N(c4c(C)cccc4C)C3=O)CC2)c1 25720781 QISDKHZDSHZCDU-HXUWFJFHSA-N 455.580 2.559 0 40 JFAB NS(=O)(=O)c1cc(C(=O)N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)ccc1Cl 28664184 VPVWYYKIFPRSSS-UHFFFAOYSA-N 461.893 2.964 0 40 JFAB Cc1cccc(NS(=O)(=O)c2cc(NC(=O)C3=NN(c4ccccc4)C(=O)CN3)ccc2C)c1 32672351 VZTNRIYGKVQVHM-UHFFFAOYSA-N 477.546 2.993 0 40 JFAB C[C@@H](OC(=O)c1cccc(S(=O)(=O)N2CCCC[C@H]2C)c1)C(=O)N1CC(=O)Nc2ccccc21 36433567 UNPGIFSMTZIOLB-IAGOWNOFSA-N 485.562 2.780 0 40 JFAB C[C@@H](C(=O)NCc1ccc(CN2CCCCC2)cc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 44874656 RQMDIRNWOZNIRX-IBGZPJMESA-N 487.622 2.915 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(C(=O)O)cc3)c(=O)n2[C@@H]1c1ccccc1 59437258 FEHNMWRYEPAUBF-MTGKDYNDSA-N 463.515 2.518 0 40 JFAB Cc1cc(NC(=O)[C@@H]2[C@@H]3C(=O)N(c4ccccc4C)[C@@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@@]2(C)O4)no1 100431620 GDDBZJOHHCIGIG-ULDDYYNKSA-N 478.549 2.890 0 40 JFAB CCOCCn1/c(=N/C(=O)CN2C(=O)c3ccccc3C2=O)sc2cc(OCC)ccc21 100873728 GQFMGUNWFSEXGG-VHXPQNKSSA-N 453.520 2.862 0 40 JFAB COc1ccc(-c2nc3c(=N)n(-c4cccc(C(F)(F)F)c4)c(=O)[nH]c3c(=O)[nH]2)cc1OC 100944736 QSZYEVCWFCAYQX-UHFFFAOYSA-N 459.384 2.585 0 40 JFAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(CC(N)=O)cc3)cc2)cc1 222674570 XYOONXVDQLVECU-UHFFFAOYSA-N 453.520 2.841 0 40 JFAB COc1cc(CN(C)C(=O)CCc2ccc(S(=O)(=O)NC(C)C)cc2)cc(OC)c1OC 222847632 OIRWCOADQZIEQQ-UHFFFAOYSA-N 464.584 2.990 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 222935323 ZUOLVLUULSOMLV-SFHVURJKSA-N 451.976 2.659 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 223177650 UXZURTFZSKRYRY-HXUWFJFHSA-N 481.018 2.506 0 40 JFAB O=C(Nc1nnc(S(=O)(=O)NCC2(c3ccccc3)CCOCC2)s1)c1ccccc1 223288937 DFYPGCZZWYFJFT-UHFFFAOYSA-N 458.565 2.817 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O 223520417 PJYHUMIAOAQOAZ-INIZCTEOSA-N 482.002 2.668 0 40 JFAB Cc1ccc(C)c(N([C@@H](C)C(=O)NCc2cccc(CN3CCOCC3)c2)S(C)(=O)=O)c1 224726039 FYOCZVOSUJVGAD-FQEVSTJZSA-N 459.612 2.607 0 40 JFAB CS(=O)(=O)N(CCCC(=O)NCC1(c2ccccc2)CCOCC1)c1ccc2c(c1)OCCO2 225411620 LSJCIMIZHZNYLQ-UHFFFAOYSA-N 488.606 2.869 0 40 JFAB CCN(CC(=O)NCCSc1nc(-c2ccccc2)n[nH]1)S(=O)(=O)c1ccc(OC)c(C)c1 226070416 VFFXQXRZJQCMSK-UHFFFAOYSA-N 489.623 2.708 0 40 JFAB COc1ccc(C(=O)N2CC[C@H](Oc3ccccc3)[C@@H](CC(=O)N3CCN(C)CC3)C2)cc1 257220989 DNCLZAKKWFGXPC-URXFXBBRSA-N 451.567 2.769 0 40 JFAB O=C(c1cccc(OCCN2CCOCC2)c1)N1CC[C@@]2(C1)CN(c1cccc(F)c1)C(=O)O2 257313056 UQUXKVKRYYGERI-RUZDIDTESA-N 469.513 2.778 0 40 JFAB CNC(=O)[C@@H]1CN(C(=O)C2(Cc3ccccc3F)CCN(C)CC2)CCN1Cc1ccccc1 257343631 ZTULELWSZDXCJN-DEOSSOPVSA-N 466.601 2.539 0 40 JFAB Cc1cccc(CN(C(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)[C@H](C)C(=O)NCC(C)C)c1 260868320 DFKBAUHCQSLXKG-OAQYLSRUSA-N 488.654 2.797 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3cccc(CN4CCOCC4)c3)C2)cc1 260902872 XSMCHKRRZHDGDI-QHCPKHFHSA-N 471.623 2.544 0 40 JFAB O=C(O)COc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(N3CCOCC3)cc2)C1=O 409139394 DEBKTXZUIPOTNI-DEDYPNTBSA-N 497.529 2.662 0 40 JFAB CCCN1C(=O)N/C(=C/c2ccc(OCC(=O)OCC)c(I)c2)C1=O 409246813 DVEYABFNVXKTAZ-UKTHLTGXSA-N 458.252 2.536 0 40 JFAB O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12)NCCOc1ccc(I)cc1 585661730 ZJVPVVARCVTUOC-YQQAZPJKSA-N 489.379 2.512 0 40 JFAB Cn1c(=O)n(C)c2cc(NC(=O)CN3C(=O)c4ccccc4N4C(=O)c5ccccc5[C@@H]34)ccc21 604418512 IDWPQPHDFYLGIH-QHCPKHFHSA-N 467.485 2.631 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 631603 DFCIABYLQODMIR-LJJBLSSYSA-N 492.553 2.732 0 40 JFAB COC(=O)c1ccc(S(=O)(=O)N(Cc2cc3ccc(C)cc3[nH]c2=O)C[C@H]2CCCO2)cc1 913878 GBHRKXPEQZXVQJ-HXUWFJFHSA-N 470.547 2.993 0 40 JFAB CN(C(=O)CSc1nnc(-c2ccc(F)cc2)n1Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 3364091 OAGSDFPTDLROSB-LJQANCHMSA-N 474.583 2.870 0 40 JFAB COc1cc(CN(C(=O)c2cc3ccccc3oc2=O)[C@@H]2CCS(=O)(=O)C2)cc(OC)c1OC 8612560 KOOWGVZPZOXSSM-QGZVFWFLSA-N 487.530 2.648 0 40 JFAB Cn1c2c(c(=O)n(C)c1=O)[C@H](c1cccc(I)c1)[C@@H]1C(=O)c3ccccc3C1=N2 8662720 RGFLBCMHHGZZCV-CVEARBPZSA-N 497.292 2.767 0 40 JFAB Cc1nn(S(=O)(=O)c2ccc(OC(C)C)cc2)c(C)c1S(=O)(=O)N1CCC[C@H](C)C1 8754932 UVVZWIJLMNENCV-HNNXBMFYSA-N 455.602 2.945 0 40 JFAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(S(=O)(=O)c1ccc(S(N)(=O)=O)cc1)CC2 8855566 LTEKSOJBSGOUEW-NRFANRHFSA-N 494.616 2.749 0 40 JFAB CC(C)CCN1C(=O)c2ccc(C(=O)O[C@@H](C)C(=O)NCc3ccc4c(c3)OCO4)cc2C1=O 8882988 VQVUSGYEGWPBRW-HNNXBMFYSA-N 466.490 2.919 0 40 JFAB COCCNC(=O)[C@H](c1ccc(OC)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1ccccn1 8995079 RWVXJOYOODFAMD-VWLOTQADSA-N 494.548 2.935 0 40 JFAB CC(=O)N1CCC(C(=O)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)CC1 9116298 HUFDQJJHHVHERR-UHFFFAOYSA-N 473.551 2.846 0 40 JFAB COCCN(C(=O)c1cc(-c2ccncc2)nc2ccccc12)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 9126958 IGSUPMNDKUKYFT-UHFFFAOYSA-N 488.548 2.678 0 40 JFAB CC[C@@]1(c2ccc(OC)cc2)NC(=O)N(CC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)C1=O 9219321 HCWYULZHZBZJDR-IBVKSMDESA-N 479.533 2.987 0 40 JFAB O=C(CSc1nnc(NCc2ccco2)s1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 9512807 GVTDSJZGVPAACH-UHFFFAOYSA-N 497.599 2.508 0 40 JFAB COc1cc(C(=O)OCC(=O)N(CC(C)C)[C@@H]2CCS(=O)(=O)C2)ccc1OCC(C)C 9536399 CIBLOIYRVRTMEP-GOSISDBHSA-N 455.573 2.559 0 40 JFAB C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N(C)CC(=O)Nc1cccc(F)c1 9544647 IVDSWEUUFDWVIE-INIZCTEOSA-N 462.547 2.508 0 40 JFAB CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1 9581024 SOXWECVUCKTKCR-SFHVURJKSA-N 465.959 2.508 0 40 JFAB O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N(Cc1cccs1)C[C@H]1CCCO1 9592339 HGRXJWMVZKLEEL-GOSISDBHSA-N 450.582 2.590 0 40 JFAB O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)Nc1ccc(Cl)cc1Cl 9665363 GIZWVXIKHVNXNY-UHFFFAOYSA-N 491.324 2.949 0 40 JFAB Cc1cc(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)NCc2ccccc2F)ccc1F 9748812 TWTLHTXUIDEPHJ-GOSISDBHSA-N 479.549 2.639 0 40 JFAB O=C(COC(=O)CNS(=O)(=O)c1ccc(Br)cc1Cl)Nc1cc(F)ccc1F 10021220 YQEJPCNRZOTBBP-UHFFFAOYSA-N 497.701 2.841 0 40 JFAB COC(=O)C1=C(CS(=O)(=O)c2ccc(Cl)cc2)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1 10273344 OBQVRLUWHOOIRT-IBGZPJMESA-N 480.926 2.612 0 40 JFAB Cc1ccc(S(=O)(=O)NCC(=O)NC[C@@H](O)Cn2c3ccccc3c3ccccc32)cc1 12249859 BNILRKXKQYSBCW-GOSISDBHSA-N 451.548 2.559 0 40 JFAB Cc1sc2nc(COC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)[nH]c(=O)c2c1C 12530360 LQVICHZIVVGYLU-UHFFFAOYSA-N 467.594 2.807 0 40 JFAB O=C(CSc1ncc(-c2ccc(F)cc2)[nH]1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 12627580 XTQDMCPAUYXVCY-OAQYLSRUSA-N 482.537 2.819 0 40 JFAB COc1ccc(CNC(=O)CN(Cc2ccco2)C(=O)CCC(=O)Nc2nccs2)cc1 13501644 ZPNZIZPPUJHEJV-UHFFFAOYSA-N 456.524 2.809 0 40 JFAB COc1cc(NC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c(OC)cc1Cl 15475049 OMSYLEXVLQTQAA-UHFFFAOYSA-N 495.985 2.609 0 40 JFAB COCCn1nnnc1[C@@H](c1cc2c(C)cc(C)cc2[nH]c1=O)N1CCN(c2ccccc2F)CC1 19569214 WMNAQNSDFUGAMG-XMMPIXPASA-N 491.571 2.829 0 40 JFAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2cccc(Cl)c2C)S(C)(=O)=O)c1 19856219 MBBCVDDLKWGNDF-UHFFFAOYSA-N 468.915 2.626 0 40 JFAB C[C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)CC(C)(C)C)[C@@H](C)[C@@H]2[C@H]1O 20466329 GIOPOJVLTPLIED-MJBMUZESSA-N 479.706 2.815 0 40 JFAB biogenic,in-vitro COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccnn3Cc3ccccc3)CC2)cc1 23141859 KEPFBGWNXCLKKP-UHFFFAOYSA-N 454.552 2.979 0 40 JFAB C[C@]1(C2CC2)NC(=O)N(CC(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1=O 24132496 XZGJVEBSHDPMCM-AREMUKBSSA-N 482.531 2.919 0 40 JFAB Cc1cc(C(=O)COC(=O)CN2C(=O)N(C)C3(CCCCC3)C2=O)c(C)n1-c1nccs1 24232893 RZBBBSPUSRUCKO-UHFFFAOYSA-N 458.540 2.873 0 40 JFAB Cc1nc(-c2ccc(CC(=O)OCC(=O)N(CC(C)C)[C@@H]3CCS(=O)(=O)C3)cc2)cs1 32815279 KHGXQJCVIAHHRQ-LJQANCHMSA-N 464.609 2.876 0 40 JFAB COC(=O)C[C@@H](NC(=O)c1nn(-c2ccccc2)c(C)cc1=O)c1ccc(OC)c(OC)c1 32820792 OFAUKSUXRIIESS-GOSISDBHSA-N 451.479 2.592 0 40 JFAB CC[C@@H](C)N1C(=O)[C@@H]2[C@@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O 35375423 XZIVEQWPLWUYGI-YRVIIDLLSA-N 453.926 2.807 0 40 JFAB CCN1CCN([C@H](C(=O)O)c2c[nH]c3ccc(NC(=O)[C@H]4CC=CC[C@@H]4C(=O)O)cc23)CC1 36353727 FBKKLGNUIYPGHR-FIKGOQFSSA-N 454.527 2.537 0 40 JFAB C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O 40164193 RFDAIACWWDREDC-JODXHIDWSA-N 465.631 2.565 0 40 JFAB endogenous,in-man CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\C(=O)OC)c(=O)n2[C@H]1c1ccccc1Cl 44974317 KDBHMEPQNKSUTG-YULVEUEDSA-N 482.945 2.714 0 40 JFAB COc1ccc(CNC(=O)Cn2c(=O)n(CCc3cccs3)c(=O)c3sccc32)cc1 57494017 CDJAWOWCRNIMCV-UHFFFAOYSA-N 455.561 2.854 0 40 JFAB Cc1cccc(C)c1NC(=O)CN1CCN(CC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)CC1 95956099 HELHMQCRZHRXDC-HSZRJFAPSA-N 492.620 2.994 0 40 JFAB COc1ccccc1C(=O)NN1C[C@@H](C(=O)OCC(=O)Nc2cc(Cl)ccc2Cl)CC1=O 139113416 UTOUPESZZRIIIZ-LBPRGKRZSA-N 480.304 2.677 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(C)(=O)=O 223123410 LLZDXZBERKCBCB-SFHVURJKSA-N 469.966 2.799 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 223164941 RKSORQOZFKZNHN-LJQANCHMSA-N 451.976 2.659 0 40 JFAB COc1ccc(OCCNC(=O)[C@@H](C)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)cc1 224047861 NHBZSKQIWJJRBB-CQSZACIVSA-N 456.948 2.707 0 40 JFAB CC(C)(C)c1ccc(N(CC(=O)NCc2ccc(CN3CCOCC3)cc2)S(C)(=O)=O)cc1 224561062 MKHXLUZYYNNIMI-UHFFFAOYSA-N 473.639 2.899 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C 224765883 FPUSXIODQGPUSK-IBGZPJMESA-N 492.617 2.690 0 40 JFAB CCn1c(=O)sc2cc(NS(=O)(=O)c3ccc(OC)c(N4C(=O)CCC4=O)c3)ccc21 225125256 NKXKDANPZXLRML-UHFFFAOYSA-N 461.521 2.546 0 40 JFAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 225151482 BHZNGSCNDGFJES-HOTGVXAUSA-N 491.997 2.817 0 40 JFAB O=C(Cc1ccccc1)N1CCC(O)(c2csc(CN3CCN(c4ccccn4)CC3)n2)CC1 225428093 WIRPKBMLSPBECZ-UHFFFAOYSA-N 477.634 2.913 0 40 JFAB biogenic,in-vitro CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 225436593 RLFUQZBKENYWQD-GOSISDBHSA-N 463.575 2.844 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(-n4ccnc4C)cc3)CC2)cc1 225497007 HFLAZCPLRGSVKG-UHFFFAOYSA-N 468.579 2.906 0 40 JFAB COc1ccc(CCN2C(=O)[C@H](CCC(=O)NC[C@@H]3CCCN4CCCC[C@@H]34)N=C2O)cc1OC 252550867 SZJRKITVRBMKNW-ACRUOGEOSA-N 486.613 2.532 0 40 JFAB O=C1NC[C@@H]2CCC[C@@H](CCOc3ccccc3C(=O)N3CCN(C4Cc5ccccc5C4)C[C@@H]13)O2 253408014 XANLBCGDISSHOP-GNKBHMEESA-N 489.616 2.817 0 40 JFAB COc1ccc(C)cc1S(=O)(=O)N[C@H](C)C(=O)Nc1ccc(I)cc1 408554445 SAFGKZVLUMXWHK-GFCCVEGCSA-N 474.320 2.914 0 40 JFAB CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3cc(OC)ccc3OC)C2)cc1 408654988 HDPPUMRWHCJSKE-KRWDZBQOSA-N 484.505 2.805 0 40 JFAB CC(C)[C@H](C(=O)OCC(=O)Nc1ccc(Br)cc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408662854 PSAWSIVAPQLBFS-WIOUJZMWSA-N 477.355 2.987 0 40 JFAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(C(N)=O)cc2)CC1 408700606 ITOFDRRAHOXTQA-UHFFFAOYSA-N 459.568 2.957 0 40 JFAB CCOC(=O)COc1c(I)cc(/C=C2\SC(=O)N(C)C2=O)cc1OC 408816311 JIDBDVLDMVTYJL-GHXNOFRVSA-N 477.276 2.908 0 40 JFAB COc1ccc(CNC(=O)CSC(Nc2ccc(F)cc2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 409379511 WXQIMLOINBYPLN-UHFFFAOYSA-N 486.525 2.558 0 40 JFAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCN(C)CC2)C12CN(Cc1ccc(F)cc1)C2 1549167284 NHKKOUCYEFRBEO-XMMPIXPASA-N 464.585 2.802 0 40 JFAB COc1ccccc1S(=O)(=O)N[C@H]1CO[C@]2(CCCN(c3cc(C(F)(F)F)ncn3)C2)C1 2056226313 PCIAQGMDVWEECX-AUUYWEPGSA-N 472.489 2.610 0 40 JFAB Cc1c(Cl)ccc2c1NC(=O)[C@@]21N[C@@H](CCC(=O)O)[C@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]21 2226883 XPAYDXQEOBGJKP-XQNUDUSMSA-N 459.930 2.566 0 40 JFAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCCN2C(=O)c3ccccc3C2=O)cc1 3410950 WVVOZFOEYUNLRS-UHFFFAOYSA-N 464.499 2.965 0 40 JFAB O=S(=O)(Cc1ccccc1)N1CCC[C@@H](c2nc(O)c3nnn(Cc4ccc(F)cc4)c3n2)C1 6173175 DFZUMOGVTBKONU-GOSISDBHSA-N 482.541 2.824 0 40 JFAB CCOc1ccc2[nH]c(=O)c(CN(CCN(CC)CC)C(=S)NCCCN(C)C)cc2c1 6193360 DFPTWBRMOFSDQY-UHFFFAOYSA-N 461.676 2.897 0 40 JFAB CCOC(=O)c1ccc(S(=O)(=O)N(CCCO)Cc2cc3c(C)ccc(C)c3[nH]c2=O)cc1 6195149 ASYBZAITFDQGOY-UHFFFAOYSA-N 472.563 2.895 0 40 JFAB CCOc1cc2c(cc1NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCOCC1)O[C@H](C)C2 8724029 NNFNLPSOJLJEAJ-MRXNPFEDSA-N 489.594 2.748 0 40 JFAB Cc1ccnn1-c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)cc1 8754585 MYJOAXNBRUWZTJ-UHFFFAOYSA-N 450.564 2.816 0 40 JFAB CC[C@@]1(c2ccc(C)cc2)NC(=O)N(CC(=O)c2cc(C)n([C@H]3CCS(=O)(=O)C3)c2C)C1=O 8862459 YCPRAJOKIBKYHI-CYFREDJKSA-N 471.579 2.813 0 40 JFAB CC[C@@H](C)[C@H](NC(=O)CNC(=O)Cc1c(C)c2c(cc(C)c3c(C)coc32)oc1=O)C(=O)O 8877257 ZTUUBFYOBDOHPM-FIKIJFGZSA-N 456.495 2.739 0 40 JFAB biogenic Cc1ccc(Cn2cnc3c(cnn3CCNC(=O)COc3ccc(Cl)cc3)c2=O)cc1 9016305 BMJWJWUBOIKQIT-UHFFFAOYSA-N 451.914 2.798 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nnc(-c4ccncc4)n3C3CC3)CC2)cc1 9051387 HLZMGPXYQZTKEL-UHFFFAOYSA-N 498.634 2.609 0 40 JFAB CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)COc2cccc(-n3cnnn3)c2)cc1 9387950 XICJWLFNFDEKBH-UHFFFAOYSA-N 470.555 2.633 0 40 JFAB COc1ccccc1NC(=O)[C@@H](C)OC(=O)CCNS(=O)(=O)c1cccc(C(F)(F)F)c1 9466399 DNXBKKZBJHUSGA-CYBMUJFWSA-N 474.457 2.953 0 40 JFAB CC(C)CNS(=O)(=O)c1cc(C(=O)OCC(=O)NC(=O)NC(C)(C)C)c(Cl)cc1Cl 9633255 WHTYHXMCGHNTMM-UHFFFAOYSA-N 482.386 2.709 0 40 JFAB CCN(CC(=O)Nc1ccc(C)c(Br)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 10431198 ZPWVPVXGLYCIQQ-UHFFFAOYSA-N 486.370 2.703 0 40 JFAB O=C(Nc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)cc1)c1ccco1 11204059 FZPIFDFGORSOSC-UHFFFAOYSA-N 473.482 2.944 0 40 JFAB O=C(NC1CC1)c1ccccc1NC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 11222644 ZQIQLDIQNFLMLS-UHFFFAOYSA-N 473.459 2.890 0 40 JFAB Cc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)C2=O)cc1 12526365 NFMXAYLPHPSVHK-QFIPXVFZSA-N 499.574 2.658 0 40 JFAB CCCCc1ccc(N2C(=O)C[C@@H](N3CCN(S(=O)(=O)c4cccs4)CC3)C2=O)cc1 13059556 PUXQKNDXENXQKT-LJQANCHMSA-N 461.609 2.729 0 40 JFAB C[C@H]1C[C@@H](C)CN(C(=O)CSc2nnc3n(CC(=O)N4CCCC4)c4ccccc4n23)C1 13085628 VRPTWVZDSXXALA-CALCHBBNSA-N 454.600 2.903 0 40 JFAB O=C(NCC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1)c1ccc(Oc2ccccc2)cc1 13126026 CLOCMOYONONCRG-UHFFFAOYSA-N 493.585 2.883 0 40 JFAB CC[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N(c1ccccc1)S(C)(=O)=O 13711614 LWPVGMIZWORAHG-HXUWFJFHSA-N 465.597 2.654 0 40 JFAB COc1ccccc1[C@@H](CNC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)N(C)C 14227534 HRVYOQVNGOOBOS-OAQYLSRUSA-N 463.575 2.654 0 40 JFAB COC(=O)[C@H]1CN(C(=O)c2ccc(OC)c(S(=O)(=O)N3CCCCCC3)c2)c2ccccc2O1 14571701 LLBLCYCPCHPKKT-OAQYLSRUSA-N 488.562 2.841 0 40 JFAB Cn1c(=O)n(C)c2cc(NC(=O)C3CCN(S(=O)(=O)Cc4c(F)cccc4Cl)CC3)ccc21 15670051 ZZYYAVXGVSOUQV-UHFFFAOYSA-N 494.976 2.850 0 40 JFAB COc1ccc(S(=O)(=O)N[C@H](C(=O)N2CC[C@]3(O)CCCC[C@@H]3C2)c2ccccc2)cc1 16007303 AGSUEVZKEZMOLO-WNOPAQSVSA-N 458.580 2.868 0 40 JFAB CC[C@H](C)N1C(=O)[C@@H]2[C@@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O 16022175 QSTHZYIDJKOOMJ-GVPVYCASSA-N 498.377 2.916 0 40 JFAB O=C(N[C@H]1CCSc2ccccc21)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc12 16680192 OZROBDXDKNSUMA-FQEVSTJZSA-N 485.587 2.516 0 40 JFAB O=C(Cn1nc2ccc(SCc3ccc(Cl)cc3)nn2c1=O)NCc1ccc2c(c1)OCO2 16843131 OTVRISCFTDUHIA-UHFFFAOYSA-N 483.937 2.882 0 40 JFAB CCCCn1nnnc1COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(NC(C)=O)cc1)C2=O 19297414 RGEAZIIDYQBXDU-UHFFFAOYSA-N 462.466 2.589 0 40 JFAB CC(C)c1ccc(CC2(CN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C(=O)N(C)C(=O)N(C)C2=O)cc1 19703217 PLMGNFGJYYANFF-IRLDBZIGSA-N 490.604 2.670 0 40 JFAB biogenic CCn1c(O)c(C(=O)C[C@@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c(=O)n(CC)c1=S 20113020 SSJHCWAKCASLJG-CYBMUJFWSA-N 461.540 2.664 0 40 JFAB biogenic C[C@@H]1CCCC[C@H]1NC(=O)CSc1nnc(CN(c2ccc(F)cc2)S(C)(=O)=O)n1C 20416350 HJOUWTVSQFWFKJ-RHSMWYFYSA-N 469.608 2.707 0 40 JFAB COc1ccc(-c2nnc(SCC(=O)N3c4ccccc4NC(=O)C[C@@H]3C)n2N)cc1OC 21111222 JFKHFRXIEZRJGS-ZDUSSCGKSA-N 468.539 2.532 0 40 JFAB CC(C)(C)C(=O)NCc1ccc(C(=O)CN2C(=O)N[C@]3(CCOc4ccccc43)C2=O)s1 22026234 VJFJQAPXCQOFFK-QHCPKHFHSA-N 455.536 2.823 0 40 JFAB COc1ccc2nc(N(Cc3ccccc3)C(=O)Cn3cnc4c(cnn4C)c3=O)sc2c1 22275711 IZSGCDYTCSVGCD-UHFFFAOYSA-N 460.519 2.982 0 40 JFAB Cn1c(SCC(=O)NCc2ccc(CN3CCOCC3)cc2)nnc1[C@H]1COc2ccccc2O1 22358713 PRWBXHMJMRYYND-JOCHJYFZSA-N 495.605 2.568 0 40 JFAB CCc1ccccc1-n1c(-c2ccccc2)cn2c3c(=O)n(CCN4CCOCC4)c(=O)n(C)c3nc12 22408459 AVCNREUNFVOMSD-UHFFFAOYSA-N 498.587 2.700 0 40 JFAB CCN(CC)C(=O)CSc1nnc(SCC(=O)N2CC[C@@H](C)Sc3ccccc32)n1N 22532959 IZUJOLUEDPCHPT-CQSZACIVSA-N 480.685 2.962 0 40 JFAB Cc1noc(C)c1CSCC(=O)N(CC(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 23078898 VFGZPQYJAANDOB-UHFFFAOYSA-N 471.583 2.694 0 40 JFAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CN2CCN(S(=O)(=O)c3cccs3)CC2)C1=O 23967736 FVXDARZFODYPDV-QHCPKHFHSA-N 484.603 2.632 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)CCc2c(C)nc3c(c(OC)nn3C)c2C)c1 24824242 LFOSEJRRAINABC-UHFFFAOYSA-N 489.598 2.901 0 40 JFAB COc1ccc(OC)c(S(=O)(=O)N2CCN(C[C@@H](O)CO[C@@H](C)c3ccc(Cl)cc3)CC2)c1 26714441 FTXNFKQEWJKOSJ-FXAWDEMLSA-N 499.029 2.802 0 40 JFAB COCCNC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 27457436 ZNZBLRDLPKHSIU-MRXNPFEDSA-N 479.986 2.756 0 40 JFAB CCCn1nc(C(=O)Nc2cccc(S(=O)(=O)N3CCc4sccc4C3)c2)ccc1=O 29137065 UPUQLQFXYVHHIN-UHFFFAOYSA-N 458.565 2.714 0 40 JFAB NC(=O)C1CCN(C(=O)c2ccccc2NS(=O)(=O)c2ccccc2C(F)(F)F)CC1 32831078 WRIHHWODORWVRU-UHFFFAOYSA-N 455.458 2.844 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(CC(=O)N4CCCC4)cc3)C2)cc1 33103607 KATPIQRODGECBD-HXUWFJFHSA-N 485.606 2.900 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)O[C@H](C)C(=O)N[C@H]3CCCC[C@H]3C)c2)C[C@@H](C)O1 34858832 KDJUOWMZZHQAEX-YKGACUOXSA-N 466.600 2.725 0 40 JFAB COC(=O)c1ccc2c(cnn2CN2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)c1 40149270 FYGLLFBXAPORAV-UHFFFAOYSA-N 499.412 2.611 0 40 JFAB C[C@H](OC(=O)CNS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccc2c(c1)OCCO2 40159217 OKRZSXGHAKEHKE-NSHDSACASA-N 489.333 2.613 0 40 JFAB COc1ccc(N(CC(=O)Nc2ccc(C(N)=O)cc2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 44802680 YNNQACAXYOHOHX-UHFFFAOYSA-N 483.546 2.945 0 40 JFAB CCS(=O)(=O)N(CC(=O)NCc1ccc(CN2CCCCC2)cc1)c1ccc2c(c1)OCO2 44874753 XTFIVDSRGOBTIV-UHFFFAOYSA-N 473.595 2.874 0 40 JFAB Cc1ccc([C@@H]2[C@H](N3CSCC3=O)C(=O)N2C2CCN(C(=O)c3ccco3)CC2)cc1C 58016577 RTPFMYAMPONAEP-YADHBBJMSA-N 453.564 2.986 0 40 JFAB COc1ccc(-n2cnnc2SCC(=O)N2CCC(CN3C[C@H](C)O[C@H](C)C3)CC2)cc1 58378500 KTDHPPNLSLROTQ-HDICACEKSA-N 459.616 2.716 0 40 JFAB CS(=O)(=O)Nc1ccc([C@@H](O)[C@H]2COCC(=O)N2Cc2ccc(C(F)(F)F)cc2)cc1 67896829 ZIFIHJJSPMLQSL-IEBWSBKVSA-N 458.458 2.538 0 40 JFAB biogenic,in-vitro CCOC(=O)[C@@H]1Oc2c(c(=O)oc3ccccc23)[C@@H]1c1cc2cc3c(cc2[nH]c1=O)OCCO3 79192717 SZUAFASRALVCNN-SIKLNZKXSA-N 461.426 2.862 0 40 JFAB biogenic COc1ccc(CN2CCC(NC(=O)Cn3c(C)nc4ccc(F)cc4c3=O)CC2)cc1OC 95478747 ZHKNKVCHTCRXCH-UHFFFAOYSA-N 468.529 2.642 0 40 JFAB COc1cc(/C=C2/SC(=O)N(CCNC(=O)c3ccccc3O)C2=O)cc(OC)c1OC 96544312 LSUCHMYHVGZASS-LDADJPATSA-N 458.492 2.884 0 40 JFAB O=C1[C@H]2N=NN(Cc3nc(-c4ccc5c(c4)OCO5)no3)[C@@H]2C(=O)N1c1ccc(Br)cc1 101076272 BQLFTQCAGZLWGK-IRXDYDNUSA-N 497.265 2.721 0 40 JFAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 222886701 GTIHZEWTNJGVAW-GOSISDBHSA-N 492.617 2.771 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 222952391 TUPKLOYSZXWIDQ-QGZVFWFLSA-N 463.575 2.708 0 40 JFAB C[C@@H](C(=O)NCC1(c2ccccc2)CCOCC1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 223248545 NXLBRGLVFJXGHS-INIZCTEOSA-N 452.523 2.984 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C 224254945 FLNGIOUDOOGDAK-QFIPXVFZSA-N 492.617 2.690 0 40 JFAB CC[C@@H](NC(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 225153842 IDVJKOKHMAAGSU-OAQYLSRUSA-N 482.624 2.912 0 40 JFAB COc1ccc(S(=O)(=O)N(CC(=O)NC[C@@H]2COc3ccccc3O2)c2ccccc2)cc1OC 225248562 ZLARWYNBOALXDY-LJQANCHMSA-N 498.557 2.855 0 40 JFAB CO[C@]12C[C@@H]3[C@H]([C@H](C)C1=CC(=O)O2)[C@H](O)[C@H](OC(C)=O)[C@@H]1C(C)(C)[C@H](OC(C)=O)CC[C@@]13C 253389907 MIFAMIONJNEQDA-MTLIHCKTSA-N 464.555 2.765 0 40 JFAB biogenic,in-vitro CN1CCC(N(C)CC(=O)N2CCCC[C@@H]2C2CCN(C(=O)COc3ccccc3)CC2)CC1 257252507 JVAJVCRDWKJLTE-RUZDIDTESA-N 470.658 2.711 0 40 JFAB Cc1cc(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)c(C)cc1Br 408672725 ZPZKVBUJAGNKRA-JELDOXETSA-N 477.355 2.967 0 40 JFAB CCOc1ccc(NC(=O)CSc2nnc(CNC(=O)Cc3ccc(OC)cc3)n2C)cc1 409153561 MAUPVADBVHUUOR-UHFFFAOYSA-N 469.567 2.812 0 40 JFAB O[C@H]1CCN(CC2(O)CCN(c3cccc(F)c3)CC2)C[C@]1(O)COc1ccc(Cl)c(F)c1 585287549 OFZOHDNVSWMCOB-UPVQGACJSA-N 482.955 2.826 0 40 JFAB CC(C)(C)NC(=O)NC(=O)COC(=O)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1 2623402 VCAGNWMITXERGQ-UHFFFAOYSA-N 469.466 2.547 0 40 JFAB O=C(OC[C@@H](O)[C@H](OC(=O)c1ccccc1)[C@@H](CO)OC(=O)c1ccccc1)c1ccccc1 5341336 IAFOPYWMWUXJTB-ZLNRFVROSA-N 464.470 2.648 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NS(=O)(=O)c2ccc(C)c(C)c2)c1 8686668 XLWJSCSRFPBMMF-UHFFFAOYSA-N 481.640 2.971 0 40 JFAB CN1C(=O)N(C)[C@]2(c3ccccc3)N=c3s/c(=C/c4ccccc4)c(=O)n3N[C@]12c1ccccc1 8768408 GYXFTTSHYSNUQB-OKKSFREVSA-N 481.581 2.619 0 40 JFAB Cc1nn(CC(=O)N2c3ccccc3NC(=O)C[C@H]2C)c(C)c1S(=O)(=O)N1CCC(C)CC1 8880792 OJARPYDTNOFXHE-MRXNPFEDSA-N 473.599 2.684 0 40 JFAB CCNC(=O)CNC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc3c(c1)OCO3)CC2 8965816 FSDGYTUEXLIWOK-BOPFTXTBSA-N 487.512 2.859 0 40 JFAB COc1ccc([C@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@H]2C(=O)c2cccs2)c(OC)c1OC 9129936 WJAJGFVFAHBDFN-VFVRVIDISA-N 460.430 2.878 0 40 JFAB O=C(Cc1ccc(N2CCCC2=O)cc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 9203352 LHKRVFGBMJYWHQ-UHFFFAOYSA-N 451.508 2.585 0 40 JFAB COc1ccccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(C(C)(C)C)cc2)C1 9525929 PHIMTXDSCVFDKU-QGZVFWFLSA-N 467.522 2.668 0 40 JFAB C[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)C1=O 9877051 ZGHIZKUUOGSJGF-QFIPXVFZSA-N 475.954 2.702 0 40 JFAB C[C@H](NC(=O)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1)c1cccnc1 9939957 ZWEZKTZDZGYYHE-AWEZNQCLSA-N 453.362 2.621 0 40 JFAB COc1ccc(C(=O)Cn2nc(-c3ccco3)c3sc(N4CCOCC4)nc3c2=O)cc1OC 11666315 NXZDCWKLRPQZIQ-UHFFFAOYSA-N 482.518 2.850 0 40 JFAB CN(C)S(=O)(=O)c1ccc(Br)c(C(=O)NCCCn2cnc3ccccc32)c1 12746104 IBPMWIGOYMXNBN-UHFFFAOYSA-N 465.373 2.869 0 40 JFAB CNS(=O)(=O)c1ccc(Br)c(C(=O)NCc2ccc(CN3CCCC3)cc2)c1 12819103 OUZVVHHFNXIHFZ-UHFFFAOYSA-N 466.401 2.883 0 40 JFAB CCOc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NCCOC)c1ccco1 13508480 WDUOFICCLOXHDJ-DEOSSOPVSA-N 477.521 2.960 0 40 JFAB CC(=O)N[C@H](Cc1ccccc1F)C(=O)NC1CCN(S(=O)(=O)c2cccc3ccccc23)CC1 13565636 HCYOOBGCBJTVAV-XMMPIXPASA-N 497.592 2.996 0 40 JFAB CC(=O)Nc1ccc(-c2ccc(S(=O)(=O)N3CCC[C@H](C(=O)N4CCOCC4)C3)cc2)cc1 14208932 KTKVBCQVMHZBPW-NRFANRHFSA-N 471.579 2.572 0 40 JFAB CSCC[C@H](NC(=O)c1ccc(N2C(=O)[C@H]3Cc4ccccc4CN3C2=O)cc1)C(=O)O 15971489 PQJCYTAZRGXOTE-RBUKOAKNSA-N 453.520 2.516 0 40 JFAB Cc1ccn2c(=O)cc(COc3ccc(NC(=O)CN4C(=O)c5ccccc5C4=O)cc3)nc2c1 21943568 INMXQHPUVACEGH-UHFFFAOYSA-N 468.469 2.817 0 40 JFAB CCn1c(CN2CCCCCC2=O)nnc1SCC(=O)N1CCN(Cc2ccccc2)CC1 23994738 CGSDARGGFOZGOR-UHFFFAOYSA-N 470.643 2.637 0 40 JFAB CCN(C(=O)c1cc2cc(OC)ccc2nc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 25769116 GDBJTUSSTSBPQR-UHFFFAOYSA-N 459.506 2.699 0 40 JFAB Cc1cccn2c(=O)cc(CN(Cc3ccccc3)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)nc12 27308514 CJWFNFMSYAUYID-UHFFFAOYSA-N 494.555 2.690 0 40 JFAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCC[C@@H]2c2ccc(OC)cc2OC)C1=O 28726199 GWYSRCTZTZGSET-NLFFAJNJSA-N 466.538 2.729 0 40 JFAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)COC(=O)c1ccccc1S(C)(=O)=O 32707894 PIHBMFUYOZGBFW-UHFFFAOYSA-N 475.441 2.930 0 40 JFAB Cc1c(-n2nnnc2SCCCCN2C(=O)c3ccccc3C2=O)c(=O)n(-c2ccccc2)n1C 32842622 CWMIDQOEOJTHSW-UHFFFAOYSA-N 489.561 2.629 0 40 JFAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(CC(=O)N1CCN(c3ncccn3)CC1)CC2 35400143 QZBDJPQMWBVVCB-XMMPIXPASA-N 479.606 2.852 0 40 JFAB Cc1ccc(-c2cc3c4nn(CC(=O)N5CCN(c6ccc(F)cc6)CC5)c(=O)n4ccn3n2)cc1C 38487234 WTKJRSGXIYGKIF-UHFFFAOYSA-N 499.550 2.915 0 40 JFAB C[C@]1(c2cccc(C(N)=O)c2)NC(=O)N(CC(=O)Nc2cccc(Oc3ccccc3)c2)C1=O 58305146 PDAXMNWKMBCQJN-RUZDIDTESA-N 458.474 2.984 0 40 JFAB Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2nn(C)cc2C(=O)N2CCC(C)CC2)CC1 67337919 BQXCCIMVCWIYEV-UHFFFAOYSA-N 480.034 2.765 0 40 JFAB COc1ccc(CNC(=O)COC(=O)COc2ccc(I)cc2)cc1 72331015 SIQWBIFZMVXXGP-UHFFFAOYSA-N 455.248 2.538 0 40 JFAB CCCc1nnc(S)n1CC(=O)NC[C@H](c1ccc(C(F)(F)F)cc1)N1CCOCC1 78724117 NPMJEANQSGKGDD-MRXNPFEDSA-N 457.522 2.728 0 40 JFAB COC(=O)[C@]1(c2ccccc2)N[C@@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]21 100422591 BYCNFUAPZHZIRN-RNLGNXJRSA-N 486.480 2.640 0 40 JFAB O=c1nc2n(c(O)c1[C@H](c1ccc(Cl)cc1Cl)c1c(O)nc3n(c1=O)CCS3)CCS2 102930984 WCWPXRKITLSCIS-LLVKDONJSA-N 497.385 2.910 0 40 JFAB COC(=O)c1c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)sc2c1CCCC2 104796993 AGLSHIBXHDJQLO-UHFFFAOYSA-N 478.592 2.995 0 40 JFAB CS(=O)(=O)N(CCCC(=O)Nc1ccccc1C(=O)N1CCOCC1)c1cccc(Cl)c1 113956582 UJPSIDLYPMASBK-UHFFFAOYSA-N 479.986 2.997 0 40 JFAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(NS(C)(=O)=O)c3)cc2)n1 216250642 ZHEUVWOHCHYYIG-UHFFFAOYSA-N 475.552 2.518 0 40 JFAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 222886649 GTIHZEWTNJGVAW-SFHVURJKSA-N 492.617 2.771 0 40 JFAB Cc1nc(NC(=O)c2cc(C(C)C)n([C@H]3CCS(=O)(=O)C3)n2)sc1C(=O)OC(C)C 223809873 NDZJLXWUUTWPPN-ZDUSSCGKSA-N 454.574 2.949 0 40 JFAB COC(=O)c1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)ccc1C 225537731 AUMMJQSPGWXVCI-UHFFFAOYSA-N 452.554 2.757 0 40 JFAB NC(=O)Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1 226073507 CDKFEXYQNKHCNJ-UHFFFAOYSA-N 480.384 2.516 0 40 JFAB Cn1c(=O)n(C)c2cc(NC(=O)CN3[C@H]4CCCC(=O)N[C@@]4(C)C[C@H]3Cc3ccccc3)ccc21 257212103 CBYXNXVOCVRGLA-CGHRXAFASA-N 475.593 2.560 0 40 JFAB Cn1ccc(C(=O)Nc2ccccc2C(=O)N2CC[C@@]3(CN(CCc4ccccc4)C(=O)O3)C2)n1 257337699 YUACVSRWKGPLDJ-SANMLTNESA-N 473.533 2.952 0 40 JFAB O=C(CSc1ncc(S(=O)(=O)c2ccc(Cl)cc2)c(=O)[nH]1)Nc1ccc2c(c1)OCCO2 2693939 UQKPVQCLEHEBMC-UHFFFAOYSA-N 493.950 2.758 0 40 JFAB CCCN(CCC)C(=O)Cn1c(=O)n(CCCCC(=O)NCc2ccco2)c(=O)c2ccccc21 4142134 SFDABERBNMOZND-UHFFFAOYSA-N 482.581 2.892 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)N[C@@H]3CCCc4ccccc43)CC2)cc1 4144055 JIJQBCLKUZDPIN-HSZRJFAPSA-N 469.607 2.802 0 40 JFAB O=C(N/C(=C\c1ccc2c(c1)OCO2)C(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)c1ccccc1 8382391 SOPYFJUGCBWBPY-MCTWOOPOSA-N 483.524 2.994 0 40 JFAB biogenic,in-vitro COc1ccc(OC)c(S(=O)(=O)n2nc(C)c(S(=O)(=O)N(C)c3ccccc3)c2C)c1 8755088 MKNMUYAQFUGDTN-UHFFFAOYSA-N 465.553 2.579 0 40 JFAB Cn1c(=O)c2c(nc(NCc3ccccc3)n2Cc2cccc(Br)c2)n(C)c1=O 8926329 LNRGRJRGHQPFND-UHFFFAOYSA-N 454.328 2.857 0 40 JFAB Cn1c(=O)c2c(nc3n(Cc4ccccc4Cl)c(-c4ccc5c(c4)OCO5)cn23)n(C)c1=O 9210826 JRNMVRKKEHGTRS-UHFFFAOYSA-N 463.881 2.784 0 40 JFAB CC[C@@H](C)[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N1CCN(c2cccc(C)c2)CC1 9338653 BODBAAPVPZJMTR-GCJKJVERSA-N 454.596 2.797 0 40 JFAB COc1ccc(NC(=O)CCCOc2ccc(C(C)=O)cc2)cc1S(=O)(=O)N1CCOCC1 9349097 GQMDUFIRGKYWPM-UHFFFAOYSA-N 476.551 2.716 0 40 JFAB COc1cc([C@H]2[C@H](C(C)=O)N3N=Cc4ccccc4[C@H]3C23C(=O)OC(C)(C)OC3=O)ccc1O 9459789 FQUPEBAKWPNFRY-ACRUOGEOSA-N 464.474 2.669 0 40 JFAB CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)C(=O)OCC(=O)NCc1ccc(C)cc1 9491031 VZLOJBAPFFKBMD-FQEVSTJZSA-N 478.636 2.871 0 40 JFAB CCN(CC)C1=NC(=O)[C@@H](CC(=O)Nc2cccc(C(=O)NC[C@H](O)c3ccccc3)c2)S1 9536984 GCOWSSAMBBAIET-VQTJNVASSA-N 468.579 2.818 0 40 JFAB CN(CC(=O)Nc1ccccc1S(=O)(=O)N(C)C1CCCCC1)S(=O)(=O)c1cccs1 9590829 YRQPNIZAYCQVEI-UHFFFAOYSA-N 485.653 2.961 0 40 JFAB O=C(NCCn1nc(-c2ccc(Cl)cc2)ccc1=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 9660962 LYYDJXQTJVAVQT-UHFFFAOYSA-N 486.981 2.778 0 40 JFAB CCOC(=O)c1cccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(C)c3)C(=O)N2CCOC)c1 9934199 MLEORNXTULFTGW-HXUWFJFHSA-N 453.495 2.984 0 40 JFAB CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccc1F 11464032 JRBJXSSPFYCGMU-UHFFFAOYSA-N 488.440 2.973 0 40 JFAB Cc1cc(C)c(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)[nH]n2)c(O)c1 12062985 CFWJUQTYUDKDLX-UHFFFAOYSA-N 456.524 2.672 0 40 JFAB Cn1ccnc1[C@@H](NC(=O)c1ccc(CCNS(C)(=O)=O)s1)c1ccc(Cl)cc1 12559651 UMVROAIHCMYMSV-KRWDZBQOSA-N 452.989 2.746 0 40 JFAB CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(C)C)C(=O)O 12889886 ROKFAKIIYIXKKP-BGJVIVIXSA-N 475.611 2.791 0 40 JFAB biogenic Cc1nc(CN2CCN(C(=O)CCc3c(C)nc4nc(C(F)(F)F)nn4c3C)CC2)cs1 14381095 QDRRBKBALPWUJD-UHFFFAOYSA-N 467.521 2.802 0 40 JFAB CC(C)CCNC(=O)[C@@H](c1cccs1)N(CCN1CCOCC1)C(=O)Cn1nnc2ccccc21 20109328 WJOFVDIEZGZPAK-XMMPIXPASA-N 498.653 2.557 0 40 JFAB CCOC(=O)[C@H]1C(=O)N(CCOC)c2nc3ccccc3n2[C@H]1c1cccc(OC)c1OC 20802445 URBMYRSNFSLSQT-UXHICEINSA-N 453.495 2.815 0 40 JFAB CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C[C@H](O)COc3ccc4ccccc4c3)CC2)cc1 21902413 GTVAPSAYJSCXJD-QHCPKHFHSA-N 498.601 2.763 0 40 JFAB COc1ccc([C@H](C)NC(=O)COc2ccc(Cl)cc2S(=O)(=O)N2CCOCC2)cc1 22250455 XLGLJZSHQZQZAQ-HNNXBMFYSA-N 468.959 2.626 0 40 JFAB O=C(OCc1cccc(COC(=O)c2n[nH]c(=O)c3ccccc23)c1)c1n[nH]c(=O)c2ccccc12 23077229 BVBGUEFJZLFWRL-UHFFFAOYSA-N 482.452 2.874 0 40 JFAB COc1ccc(-c2ccc(N3CCC[C@H](C(=O)N4CCN(C(=O)c5ccco5)CC4)C3)nn2)cc1 23142664 CRBRUQWTBJAKLZ-FQEVSTJZSA-N 475.549 2.946 0 40 JFAB Cc1ccccc1-c1noc(CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)n1 23956162 UTIXKGVOTPLICE-UHFFFAOYSA-N 470.551 2.713 0 40 JFAB COc1ccc2nc(-c3ccccc3)cc(C(=O)N3CCN(CC(=O)N4CCOCC4)CC3)c2c1 36389801 MRGCBYKFZRVMHQ-UHFFFAOYSA-N 474.561 2.527 0 40 JFAB Cc1ccccc1-c1nn2c(=O)cc(CN3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)nc2s1 41077580 ZHWFIBQPENDISE-UHFFFAOYSA-N 499.593 2.772 0 40 JFAB CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc4nsnc4c3)cc2)CC1 59294085 PLYDCNPKIGDKAN-UHFFFAOYSA-N 454.581 2.877 0 40 JFAB Cc1ccc(S(=O)(=O)NC(=O)[C@H]2CCN(c3ccccc3Br)C2=O)cc1C 72270784 TYNPIYMWOAXWHT-OAHLLOKOSA-N 451.342 2.924 0 40 JFAB COc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3CC(=O)Nc3cccc(C(F)(F)F)c3)C2=O)cc1OC 95481453 VGIKSWBCMOKSBF-MSOLQXFVSA-N 477.399 2.655 0 40 JFAB O=C(O)c1ccccc1C(O)(c1ccc(OP(=O)(O)O)cc1)c1ccc(OP(=O)(O)O)cc1 206412626 LTDMWLGNTLHZDN-UHFFFAOYSA-N 496.301 2.612 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O 222626080 DKAZWHVYJHUVHZ-SFHVURJKSA-N 463.575 2.844 0 40 JFAB CC[C@@H](Oc1cccc(OC)c1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224323608 APQGKMVEBXGUGE-JOCHJYFZSA-N 462.568 2.832 0 40 JFAB CN1CCN(S(=O)(=O)c2cc(C(=O)NCc3ccc(CN4CCCC4)cc3)ccc2Cl)CC1 224507551 CKXFLHUGUHNKKC-UHFFFAOYSA-N 491.057 2.802 0 40 JFAB CS(=O)(=O)N(CCCC(=O)NCc1ccc(CN2CCOCC2)cc1)c1ccc(F)cc1 224563647 BGJHKDVMXURQNI-UHFFFAOYSA-N 463.575 2.521 0 40 JFAB COc1ccc(CN(C)[C@H]2[C@H](NC(=O)C3CCOCC3)C[C@@H](Oc3cccc(F)c3)[C@@H]2O)cc1 257222328 DSWCEBVWISUQRH-NGSHPTGOSA-N 472.557 2.758 0 40 JFAB CC(C)NC(=O)[C@H](C)Oc1ccc(S(=O)(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1 408606889 PGPPUEZNZAQURD-CLNPQZTCSA-N 471.623 2.998 0 40 JFAB CC(=O)Nc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)cc2)cc1 408653728 AMFJLIIALOCCDX-DODAUVCRSA-N 473.485 2.752 0 40 JFAB CC(=O)c1cccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 408656628 FYXKJDURMDXMAO-MIXHGWOXSA-N 486.524 2.789 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 408706489 ZZXDQDQPHLBIGR-UHFFFAOYSA-N 468.503 2.814 0 40 JFAB COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(OC)c(OC)c3)[C@@H]2c2ccc(OC)cc2)cc1 409074580 VONMPFUIQURPDM-SMAHKZHFSA-O 490.536 2.737 0 40 JFAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)ccc1OCC(N)=O 409207853 BINUJFCVFTXOEP-ZDLGFXPLSA-N 473.482 2.764 0 40 JFAB COc1ccc(N(CC(=O)NCCCOC(C)C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 409387508 IUNKSEUOTMMVHH-UHFFFAOYSA-N 480.583 2.839 0 40 JFAB CN(C)C(=O)C(C)(C)NC(=O)c1ccc(Oc2ccc(C(=O)NC(C)(C)C(=O)N(C)C)cc2)cc1 577237572 WMOXGSRTIMZLKV-UHFFFAOYSA-N 482.581 2.672 0 40 JFAB CN1CCC(C(=O)N2CCC3(CCCCOCCNC(=O)c4ccccc4OC3)CC2)CC1 643589430 YEGZDWFFMYITKL-UHFFFAOYSA-N 457.615 2.946 0 40 JFAB CS(=O)(=O)NCc1ccc(NC(=O)N[C@H]2CCCN(c3ccccc3Cl)C2=O)cc1 1669328309 XFVOODIVSSNWTR-KRWDZBQOSA-N 450.948 2.706 0 40 JFAB COc1ccc(-n2c(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)nnc2-c2ccccn2)cc1 2357486 VHUKBTRDFJOWSL-UHFFFAOYSA-N 496.574 2.716 0 40 JFAB C/C=C/CSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1cccc2ccccc12 6014684 DRLRLEXUWPGTMR-CWDCEQMOSA-N 452.536 2.685 0 40 JFAB CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C)C(=O)NCc2ccccc2)cc1 6600939 GBPJEYNSXONSKU-AWEZNQCLSA-N 467.551 2.575 0 40 JFAB C[C@H](Sc1nnc(N2CCOCC2)n1-c1ccccc1)C(=O)NCc1ccc2c(c1)OCO2 8710484 ACVCVTVCQOKGJC-INIZCTEOSA-N 467.551 2.630 0 40 JFAB CSCC[C@@H](C(=O)O[C@@H](C(=O)N1CCOCC1)c1ccccc1)N1C(=O)c2ccccc2C1=O 8748600 DFRCRAQBNMCZSN-LEWJYISDSA-N 482.558 2.548 0 40 JFAB CCOc1cc(C(=O)OCC(=O)c2c[nH]c3ccccc23)ccc1OCC(=O)N1CCOCC1 8829671 YOPVKAUDQJIFRH-UHFFFAOYSA-N 466.490 2.844 0 40 JFAB Cc1ccc(S(=O)(=O)NC(=O)CCCCC(=O)NS(=O)(=O)c2ccc(C)cc2C)c(C)c1 8870285 HUBANCKCPUOMPI-UHFFFAOYSA-N 480.608 2.791 0 40 JFAB Cc1cc(OCC(=O)NCC(=O)N2CC[C@@]3(O)CCCC[C@H]3C2)c2c3c(c(=O)oc2c1)CCCC3 8918284 NAMYCQKRVPMNPE-MYUZEXMDSA-N 482.577 2.629 0 40 JFAB biogenic COc1cc(C(=O)NC2CCN(CC(N)=O)CC2)cc(Br)c1OCc1ccccc1 9113599 YXTGCQNJYIMUJJ-UHFFFAOYSA-N 476.371 2.716 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(CCc3ccc(F)cc3)C2)cc1 9190959 UXAJQSLSAYYSTB-GOSISDBHSA-N 461.559 2.886 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1CCC[C@@H]1c1cccs1 9257889 WFQZJIRPRSBGEN-LJQANCHMSA-N 479.624 2.943 0 40 JFAB CC(C)c1nc(SCC(=O)Nc2ccccc2C(F)(F)F)c2c(=O)n(C)c(=O)n(C)c2n1 9382355 DGFIOIVTFZGNSN-UHFFFAOYSA-N 467.473 2.900 0 40 JFAB O=C(NCc1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)o1)c1c(F)cccc1F 9518620 YUYIWTAZLQSXQW-UHFFFAOYSA-N 473.505 2.719 0 40 JFAB Cc1cc(C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cn2)c(C)n1C[C@@H]1CCCO1 9546627 YLONZLNEZLNTOJ-SFHVURJKSA-N 479.624 2.675 0 40 JFAB Cc1oc(C)c(C(=O)N[C@H](Cc2ccccc2)C(=O)O)c1C(=O)N[C@@H](Cc1ccccc1)C(=O)O 10041769 BSFAJVATOJUORE-BGYRXZFFSA-N 478.501 2.748 0 40 JFAB biogenic,in-vitro COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCCSCc1ccccc1F 10282240 GJTHJPPGPSFWLY-UHFFFAOYSA-N 468.572 2.518 0 40 JFAB CC(C)N(CC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1)Cc1ccccc1 11035011 SICDWQOBDLPNSI-UHFFFAOYSA-N 451.539 2.708 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCc2cc(=O)n3ccsc3n2)c1 12636720 BOZVWZAJJKKAPL-UHFFFAOYSA-N 490.607 2.744 0 40 JFAB CC(C)CCN(C(=O)CCCNC(=O)c1ccsc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12871212 JDMLTZYFRHCOTE-UHFFFAOYSA-N 497.621 2.818 0 40 JFAB Cc1ccc(-c2nnc(SCC(=O)N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)o2)cc1C 12885105 LJURQLNXKFWGOU-NRFANRHFSA-N 494.573 2.956 0 40 JFAB Cc1ccc(C)c(OC[C@@H](O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCCCO4)C2=O)c1C 12890598 GXVLXYPKDTVFGD-UQBPGWFLSA-N 454.523 2.980 0 40 JFAB COC(=O)C[C@H]1C(=O)NCCN1Cn1nc(Cc2cccs2)n(CCc2ccccc2)c1=S 12943119 MIMLOATZVUUNMG-IBGZPJMESA-N 485.635 2.630 0 40 JFAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2ccc(S(C)(=O)=O)cc2)C1=O 12975488 SBTZPQQBPGJKKY-HSZRJFAPSA-N 451.504 2.649 0 40 JFAB CC[C@@H](C(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1)N(c1ccc(F)cc1)S(C)(=O)=O 13715867 GYCCIQNHFJFRKD-SFHVURJKSA-N 466.487 2.582 0 40 JFAB CCN(CC)S(=O)(=O)N1CCN(C(=O)c2nn(-c3ccc(F)cc3)c3c2CCCCC3)CC1 14368041 VYLORDUNQXSKQF-UHFFFAOYSA-N 477.606 2.625 0 40 JFAB C[C@]1(N2CCOCC2)COc2c(I)cc(I)cc2C1=O 16578184 LUBBJIBMXZYITG-AWEZNQCLSA-N 499.086 2.562 0 40 JFAB COCc1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c1 17063963 TXMULAGMUUGJNI-UHFFFAOYSA-N 453.358 2.742 0 40 JFAB Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)N(C)C)C2)cc1 20047131 PXBXMRXCDWJPAN-GOSISDBHSA-N 494.639 2.561 0 40 JFAB CN(C)S(=O)(=O)N(C)c1ccc(C(=O)Nc2ccc(I)cc2)cc1 20245560 FASGLAKBXXAFMW-UHFFFAOYSA-N 459.309 2.786 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(C)cc2)CC1 24609117 BHEKYFWQVBUMLO-UHFFFAOYSA-N 490.578 2.979 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCc2ccc(OCC(F)(F)F)cc2)cc1 24759660 UEVVFQDQFQYQFL-ZDUSSCGKSA-N 473.473 2.569 0 40 JFAB Cc1ccc(-c2noc(COC(=O)[C@@H](NS(=O)(=O)c3ccc4c(c3)OCCO4)C(C)C)n2)cc1 24983487 DHIOUYICADEHJA-NRFANRHFSA-N 487.534 2.863 0 40 JFAB CCOC(=O)c1c(NS(=O)(=O)c2ccc(OC)c(C(=O)NC)c2)sc2c1CCCC2 26111863 JJSUGBUWDRHHFF-UHFFFAOYSA-N 452.554 2.973 0 40 JFAB Cc1cc(F)c2c(c1)C(=O)C(=O)N2CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 29503724 DDIUSXRJEVRFPA-UHFFFAOYSA-N 467.522 2.781 0 40 JFAB COCC(=O)N[C@H]1CC[C@]2(C)CC[C@@H]([C@H](C)C(=O)NCc3ccc4c(c3)OCO4)[C@H](O)[C@H]2[C@@H]1C 30883800 QMWHKZMENWVURC-HKKWMNNHSA-N 474.598 2.622 0 40 JFAB biogenic,in-vitro O=C([C@@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F)N1CCN(c2ccc(O)cc2)CC1 33023714 BKIJIKZNQGBKDF-HSZRJFAPSA-N 483.565 2.770 0 40 JFAB O=C(CN1CCN(C(=O)c2nccnc2-c2nc3ccccc3s2)CC1)N1CCCCC1 35325831 OHXUZWYJYBRSIN-UHFFFAOYSA-N 450.568 2.524 0 40 JFAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)ccc1OCC(=O)O 38203717 JIBXFMAGJQKEQV-WSVATBPTSA-N 486.458 2.562 0 40 JFAB Cc1ccccc1S(=O)(=O)Nc1nc2ccccc2nc1N1CCN(CC(=O)NCC(C)C)CC1 39936797 KFGGCCJISGTCQC-UHFFFAOYSA-N 496.637 2.633 0 40 JFAB COc1cc(N2C[C@H](C(=O)NC[C@H](c3cccc(F)c3)N(C)C)CC2=O)cc(OC)c1OC 43729329 ABBIVUJFWKDWPV-VQIMIIECSA-N 459.518 2.624 0 40 JFAB CCCS(=O)(=O)N1CCC[C@@H]1C(=O)Nc1nnc(SCc2ccc(C(=O)OC)cc2)s1 49574907 IDLJWQYZXSOMNZ-OAHLLOKOSA-N 484.625 2.760 0 40 JFAB COCCn1c(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)nc2ccsc2c1=O 57425825 FNKJWIWVQYRMDG-UHFFFAOYSA-N 462.572 2.684 0 40 JFAB O=c1[nH]c2ccc(S(=O)(=O)Nc3ccc4c(c3)CCCN4Cc3ccccc3)cc2[nH]c1=O 58278522 PHVFJBRUSXIXKB-UHFFFAOYSA-N 462.531 2.970 0 40 JFAB CC(C)C[C@H](NC(=O)[C@@H]1CC(=O)N(Cc2cccc(C(F)(F)F)c2)C1)C(=O)Nc1cc[nH]n1 72272343 XQAUWWSVRUQJTL-WBVHZDCISA-N 465.476 2.947 0 40 JFAB 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]21)C(=O)Nc1cccc2ccccc12 104195446 CBXWEHZCCRTGAR-ZHBXJUBKSA-N 470.522 2.680 0 40 JFAB biogenic CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[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@]4(C)[C@H]3CC[C@]12C 118935361 MTPPQBWTGIHMPB-WONTYKMSSA-N 494.625 2.512 0 40 JFAB in-vitro C[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCN(C)CC2)c1)c1ccc2c(c1)OCCO2 222722907 NMAJEDAHAYQQGQ-HNNXBMFYSA-N 479.986 2.538 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 223567114 KNLMDUBQXULJOH-KRWDZBQOSA-N 496.029 2.976 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 225478652 DHGKCYVQPLOICJ-INIZCTEOSA-N 496.427 2.687 0 40 JFAB COc1ccc(-c2noc(CN(C)C(=O)[C@H]3CCCN(S(=O)(=O)c4ccccc4)C3)n2)cc1 225516017 QUMFHSWDXOUVHS-SFHVURJKSA-N 470.551 2.805 0 40 JFAB COc1cc(-c2noc(CCCC(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)n2)cc(OC)c1OC 257199033 PSDJRLCAASUBCL-FUHWJXTLSA-N 494.548 2.893 0 40 JFAB C[C@@H](Oc1ccc(S(=O)(=O)Nc2ccccc2Br)cc1)C(=O)N1CCOCC1 408594746 OYMPVYVVHWOTCE-CQSZACIVSA-N 469.357 2.876 0 40 JFAB O=C(CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccc(Cl)cc1)NCCCO 409066105 HFJHAHBCXUYFOI-UHFFFAOYSA-N 475.792 2.792 0 40 JFAB CSCC[C@H](C(=O)N1CCC(NC(=O)c2ccsc2)CC1)N1C(=O)c2ccccc2C1=O 511571633 BYVMWYOVBSGQRN-LJQANCHMSA-N 471.604 2.887 0 40 JFAB CCCn1cc(Cl)c(C(=O)NS(=O)(=O)c2cc3c(cc2C)NC(=O)[C@H](C(C)C)O3)n1 585281974 WDOQBZZWPCMCBX-KRWDZBQOSA-N 454.936 2.729 0 40 JFAB COc1ccccc1-n1c(S)nc(=O)c([C@@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c1O 1321282 KFDFMAXGZNHCSU-SFHVURJKSA-N 469.519 2.550 0 40 JFAB biogenic COc1cc(/C=c2\sc3n(c2=O)[C@H]2c4ccccc4O[C@@](C)(N=3)[C@H]2C(C)=O)ccc1OC(F)F 1460602 ALLPJLCWFDWYQA-AGYHVBATSA-N 486.496 2.885 0 40 JFAB O=C(CCS(=O)(=O)c1ccc2ccccc2c1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 2731856 LNPIUJZYIHZHFC-UHFFFAOYSA-N 488.587 2.663 0 40 JFAB CCn1c(SCC(=O)NN2C(=O)N[C@](C)(c3ccccc3)C2=O)nnc1-c1cccs1 3347257 DORJIORQOPLLMK-HXUWFJFHSA-N 456.553 2.617 0 40 JFAB C[C@H](OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1)C(=O)N(C)c1ccccc1 8723474 XEAPDIAUJDAFJQ-KRWDZBQOSA-N 459.568 2.745 0 40 JFAB Cn1ccnc1SCC(=O)Nc1ccc(C(=O)N2CCN(C(=O)c3cccs3)CC2)cc1 8776107 CDTMYLLHWDIMOB-UHFFFAOYSA-N 469.592 2.811 0 40 JFAB CCOCCCNS(=O)(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(c3ccc(F)cc3)C2)cc1 8816063 JXCSKZKCQSANEL-INIZCTEOSA-N 463.531 2.522 0 40 JFAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(C(=O)c3cccs3)CC2)Cc2ccco2)cc1 8849388 NZZZVCMHQGOVCA-UHFFFAOYSA-N 487.603 2.825 0 40 JFAB CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 8951972 JNTQSSGVHLUIBL-ZQLBGVBFSA-N 464.643 2.883 0 40 JFAB biogenic Cc1cccc(-n2c(SCC(=O)N[C@H]3CCS(=O)(=O)C3)nc3sc(C)c(C)c3c2=O)c1 9003961 DCQMYNIYKGNVPB-HNNXBMFYSA-N 477.633 2.768 0 40 JFAB C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)NCCc1ccc(Cl)cc1 9183678 ZGDMIZIQUJRJQJ-KRWDZBQOSA-N 478.014 2.604 0 40 JFAB CCOc1ccc(N(C(=O)c2cccnc2)S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1 9206718 QRVUFRZSPRKMIL-UHFFFAOYSA-N 453.476 2.961 0 40 JFAB Cc1nn(-c2ccc(C(=O)OCC(=O)Nc3cccc(S(N)(=O)=O)c3)cc2)c(C)c1Cl 9248583 WQJARUWHVVKPLC-UHFFFAOYSA-N 462.915 2.585 0 40 JFAB CCOc1cc(C(=O)OCC(=O)N[C@H]2CCCc3ccccc32)ccc1OCC(=O)N1CCOCC1 9630842 LHUQMWYROVSFPT-QFIPXVFZSA-N 496.560 2.674 0 40 JFAB C[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 10217773 IACPKXHRSREXOP-INIZCTEOSA-N 453.495 2.907 0 40 JFAB C[C@H](OC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1nc2ccccc2c(=O)[nH]1 11245088 SEUMFYKEALXFDV-AWEZNQCLSA-N 459.499 2.767 0 40 JFAB CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N[C@@H]3CCSc4c(F)cccc43)cc2)CC1 12622209 JBQSRMCNTIWVJT-HXUWFJFHSA-N 477.583 2.645 0 40 JFAB CSc1ccccc1C(=O)N(C[C@H]1CCCO1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12881851 OXWWUJOXHWKCAT-QGZVFWFLSA-N 466.563 2.715 0 40 JFAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)Cn2cnc3sccc3c2=O)c1 13150048 BUVOFRBAKAKELQ-UHFFFAOYSA-N 454.533 2.922 0 40 JFAB Cc1cc(NC(=O)CCC(=O)N(CC(=O)NC[C@H]2CCCO2)c2ccc(F)c(Cl)c2)no1 13505873 YAZRXHAZCQKAJR-OAHLLOKOSA-N 466.897 2.823 0 40 JFAB O=C(CCNS(=O)(=O)c1ccccc1)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2 14086274 ZXFOLRBUTWONCH-UHFFFAOYSA-N 467.503 2.975 0 40 JFAB O=C(OC[C@]1(O)[C@H](OC(=O)c2ccccc2)C=C[C@@H](OC(=O)c2ccccc2)[C@H]1O)c1ccccc1 14489555 UEYWXBQABUNMMN-MUCKBHKGSA-N 488.492 2.956 0 40 JFAB biogenic,in-vitro Cc1nc2nc(C(F)(F)F)nn2c(C)c1CC(=O)NC1CCN(CC(=O)Nc2ccccc2)CC1 14848984 YAWSMSYKMIIFTA-UHFFFAOYSA-N 489.502 2.522 0 40 JFAB O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)Nc1ccc(N2CCCC2)cc1 19534330 RRGXIIUCHWRXFO-UHFFFAOYSA-N 469.032 2.947 0 40 JFAB CCOC(=O)[C@H]1C(=O)N(CCOC)c2nc3ccccc3n2[C@@H]1c1ccc(OC)cc1OC 20802461 SUCCVHHQJNYQIB-NHCUHLMSSA-N 453.495 2.815 0 40 JFAB O=C(CSc1nc(CN2CCOCC2)nc2ccccc12)NC(=O)Nc1ccc2c(c1)OCO2 22373837 NBWAVOZTMOMOOI-UHFFFAOYSA-N 481.534 2.631 0 40 JFAB CCn1c(CSc2n[nH]c(=O)n2CCc2ccccc2)nc2cc(S(=O)(=O)N(C)C)ccc21 22615862 PTNAQSGAFLCFKA-UHFFFAOYSA-N 486.623 2.726 0 40 JFAB Cc1ccc(-n2c(-c3ccccc3)cn3c4c(=O)n(CCN5CCOCC5)c(=O)n(C)c4nc23)cc1C 22852688 UBQCUIAUWPOYQJ-UHFFFAOYSA-N 498.587 2.755 0 40 JFAB Cc1sc2nc(CN3CCN(CC(=O)Nc4ccc5c(c4)OCCCO5)CC3)[nH]c(=O)c2c1C 22931140 LJQPVUVKJYWESO-UHFFFAOYSA-N 483.594 2.519 0 40 JFAB O=S(=O)(c1cccc(CN2CCN(Cc3nc4ccccc4s3)CC2)c1)N1CCOCC1 23257424 WKQIGHOLVOWRHJ-UHFFFAOYSA-N 472.636 2.635 0 40 JFAB C[C@@]1(c2ccc3c(c2)CCC3)NC(=O)N(CN2CCN(CC(=O)Nc3ccccc3Cl)CC2)C1=O 23257693 FPKYHPPVGUCWKV-SANMLTNESA-N 496.011 2.810 0 40 JFAB C[C@H](c1nc2ccccc2s1)N(C)C(=O)CN1C(=O)C(=O)N(CCc2cccs2)C1=O 25065335 JWZAKWWSOXKVPL-CYBMUJFWSA-N 456.549 2.911 0 40 JFAB COc1ccc(Br)c(C(=O)N2CCN(Cc3nc(N)c4ccccc4n3)CC2)c1 25842732 YBKZPOGJLRJDOY-UHFFFAOYSA-N 456.344 2.941 0 40 JFAB O=C(c1ccc(C(=O)c2ccc(C(=O)O)c(C(=O)O)c2)cc1)c1ccc(C(=O)O)c(C(=O)O)c1 27833790 FOMRNNDDNMWZFO-UHFFFAOYSA-N 462.366 2.941 0 40 JFAB COC(=O)c1ccc(CN2C(=O)N/C(=C/c3cc(Br)cc(OC)c3OCC#N)C2=O)o1 35201237 SYMTUJINNKRNOQ-RIYZIHGNSA-N 490.266 2.833 0 40 JFAB CCOC(=O)c1ccccc1NC(=O)Cn1nc2ccc(C(=O)Nc3ccc(OC)cc3)cn2c1=O 44169867 RGNJNALMCYNKKN-UHFFFAOYSA-N 489.488 2.572 0 40 JFAB Cc1cc(C)cc(-n2c(=O)c3sccc3n(CC(=O)NCc3ccc4c(c3)OCO4)c2=O)c1 57492303 UNAFKHMFZHEVGM-UHFFFAOYSA-N 463.515 2.876 0 40 JFAB CC(C)N(C)CC1CCN(S(=O)(=O)c2cc(S(C)(=O)=O)ccc2Br)CC1 58324996 UKRABEDRILINMQ-UHFFFAOYSA-N 467.451 2.594 0 40 JFAB Cc1cccc(NC(=O)Cn2cnc3nc(N4CCC(C(=O)NC5CC5)CC4)sc3c2=O)c1C 65101375 UHIKDNSPYPZUCU-UHFFFAOYSA-N 480.594 2.604 0 40 JFAB CCOC(=O)C1=C(CN2CCC(C(=O)OCC)CC2)NC(=O)N[C@H]1c1ccccc1OCC 67286814 REGWRYUIPAORNT-NRFANRHFSA-N 459.543 2.532 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3ccc(F)cc3)CC2)NC(=O)N[C@H]1c1ccccc1OC 67287557 QZYSUHKDFCIUFG-QHCPKHFHSA-N 468.529 2.828 0 40 JFAB O=C(O)CCCCCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@H](c2cccnc2)c2sc(=O)[nH]c2S[C@H]31 100922314 VODJFQRTEAQHSN-XGURWNGZSA-N 499.614 2.950 0 40 JFAB COc1cc2c(cc1CNC(=O)CN(Cc1ccc(Cl)cc1)S(C)(=O)=O)OCCCO2 101166540 JYYMTNXYYCICQF-UHFFFAOYSA-N 468.959 2.588 0 40 JFAB CN1C(=O)/C(=C/c2cn(CC(=O)NC[C@H]3CCCO3)c3ccc(Br)cc23)N(C)C1=S 111673232 FFGJQXHMKUHCCD-OADJVDCOSA-N 491.411 2.729 0 40 JFAB CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[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@]4(C)[C@H]3CC[C@]12C 118935388 MTPPQBWTGIHMPB-IAIFGNTJSA-N 494.625 2.512 0 40 JFAB in-vitro CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 222486691 OSXJFTPJCPHXGY-QHCPKHFHSA-N 488.654 2.940 0 40 JFAB COC(=O)c1ccc(Cl)c(NC(=O)CCc2cc(S(=O)(=O)N(C)C)ccc2OC)c1 222796633 ISFUHKOMZLLBJP-UHFFFAOYSA-N 454.932 2.957 0 40 JFAB Cc1cccc(-c2noc(CNC(=O)[C@H](C)N(c3ccc(F)c(F)c3)S(C)(=O)=O)n2)c1 224162626 JAFQUSWIULSDIH-ZDUSSCGKSA-N 450.467 2.794 0 40 JFAB COc1ccc(CN(C(=O)CN(c2ccccc2F)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)cc1 224464897 IEOXZDAPHPXXID-SFHVURJKSA-N 493.601 2.790 0 40 JFAB COc1ccc(CNC(=O)C2=C(C)c3cc(OC)c(OC)cc3N(C)S2(=O)=O)cc1OC 224581068 BVIXUJWCRUFWEN-UHFFFAOYSA-N 462.524 2.548 0 40 JFAB CCN(Cc1nc(-c2cccs2)no1)S(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1 224981877 YIGJQSZEEXXKKQ-UHFFFAOYSA-N 456.575 2.845 0 40 JFAB CCOc1cc(CNS(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)ccc1OC 225430633 SJZCDTLVPDRTFY-UHFFFAOYSA-N 462.553 2.985 0 40 JFAB S=C(NCC1(c2ccccc2)CCOCC1)Nc1nc(N2CCCC2)cc(N2CCOCC2)n1 225992177 MVAOUDDEVJSXCB-UHFFFAOYSA-N 482.654 2.948 0 40 JFAB Cc1ccc(CN(CC(=O)NCCSc2ncn[nH]2)S(=O)(=O)c2ccc(C)cc2)cc1 226014562 CFNIFFGGLYISAZ-UHFFFAOYSA-N 459.597 2.521 0 40 JFAB NCCCCC(=O)N1CCC[C@](COc2cccc(Cl)c2)(CC(=O)N2CCOCC2)C1 257247206 IXYCPQVWWGYMLE-QHCPKHFHSA-N 451.995 2.706 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccc4c(c3)OCO4)C2)cc1C 408561819 VPTWKKDWQCOLON-GOSISDBHSA-N 460.552 2.840 0 40 JFAB Cc1ccc(C)c(NC(=O)COc2ccc(N3C[C@H](C(=O)NC[C@@H]4CCCO4)CC3=O)cc2)c1 408615831 SRXXDYYEZUNXPI-KNQAVFIVSA-N 465.550 2.969 0 40 JFAB Cn1c(=O)n(C)c2cc(NC(=O)CN(c3cccc(Cl)c3Cl)S(C)(=O)=O)ccc21 408625458 VFZQKBMGJHHRDL-UHFFFAOYSA-N 457.339 2.589 0 40 JFAB CCOc1cc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc(I)c1O 409100245 URSFAJQEXWAHAH-LQGZHCLWSA-N 477.276 2.993 0 40 JFAB OC1(CN2CCOC[C@@](O)(COc3ccc(Cl)cc3)C2)CCN(c2ccc(F)cc2)CC1 585282005 FJYNXKXUKLOQNY-XMMPIXPASA-N 464.965 2.953 0 40 JFAB CN1CC2(CCN(C(=O)CCC3CCCC3)CC2)C[C@@H](O)[C@@H](O)Cc2ccccc2OCC1=O 643574439 XDPPPUNZOMZNHR-XZOQPEGZSA-N 472.626 2.771 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3)c(=O)n2[C@H]1c1ccc(OC)cc1OC 997617 JKXGENOHXAOETO-WLJFKGHSSA-N 464.543 2.816 0 40 JFAB CS(=O)(=O)c1ccc(-c2nnn(CC(=O)Nc3ccc(OC(F)(F)Cl)cc3)n2)cc1 1072904 WEHFSOLHAUFJAX-UHFFFAOYSA-N 457.846 2.550 0 40 JFAB COc1ccccc1CC(=O)N1CCC[C@@H](c2nc3c(nnn3Cc3ccc(C)cc3)c(=O)[nH]2)C1 1334160 QSJAFALNBVZFEG-HXUWFJFHSA-N 472.549 2.829 0 40 JFAB COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)cc3)c(=O)n2[C@H]1c1ccc(C(=O)OC)cc1 1466883 ZGBMVKOZOSALKT-YMFQVDJJSA-N 462.527 2.503 0 40 JFAB O=C(CNC(=O)c1cccc(OC(F)F)c1)OCc1cc(=O)n2cc(Br)ccc2n1 3345726 YQVMZNXCRHRIOR-UHFFFAOYSA-N 482.237 2.532 0 40 JFAB Cc1cc(F)ccc1S(=O)(=O)Nc1ccccc1C(=O)OCC(=O)NC(=O)NCc1ccco1 3449266 UWLWLPKRHJQQRN-UHFFFAOYSA-N 489.481 2.711 0 40 JFAB C[C@@H](Sc1nnc(N2CCOCC2)n1-c1ccccc1)C(=O)NCc1ccc2c(c1)OCO2 8710485 ACVCVTVCQOKGJC-MRXNPFEDSA-N 467.551 2.630 0 40 JFAB CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)S(=O)(=O)c1ccc(NC(C)=O)cc1 9095279 AZFRUPLEXDKLMS-UHFFFAOYSA-N 460.512 2.923 0 40 JFAB CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)OCC(=O)N1CCN(c2cccc(Cl)c2)CC1 9337021 QSNQXRYDTMOPFD-DEOSSOPVSA-N 471.985 2.915 0 40 JFAB CS(=O)(=O)c1ccc2nc(NC(=O)[C@H]3CC(=O)N(CCc4ccc(F)cc4)C3)sc2c1 9426579 QFAYAGPXHGIXJW-AWEZNQCLSA-N 461.540 2.869 0 40 JFAB COc1ccc(NC(=O)CSc2nnnn2-c2ccccc2)cc1S(=O)(=O)N1CCCCC1 9662149 DZMUDLCVGDJSLK-UHFFFAOYSA-N 488.595 2.576 0 40 JFAB COc1ccc(-c2nnc(SCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)n2-c2ccccc2)cc1 9716907 AUTVPHPMZJFNHD-GOSISDBHSA-N 472.592 2.681 0 40 JFAB O=C(NCc1ccccc1)c1ccccc1OCC(=O)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 9789324 YMVWNBNIYDGBFE-OAQYLSRUSA-N 470.591 2.954 0 40 JFAB COC(=O)C1=C(CS(=O)(=O)c2ccc(OC)cc2)NC(=O)N[C@@H]1c1cccc(Cl)c1 10273036 AMAFEMLMLDQDKG-GOSISDBHSA-N 450.900 2.604 0 40 JFAB COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1ccccc1C(F)(F)F 11858350 SNEVLYAYJFNIBU-UHFFFAOYSA-N 464.443 2.581 0 40 JFAB Cc1ccccc1-n1cnnc1SCC(=O)NN1C(=O)N[C@](C)(CCc2ccccc2)C1=O 12554079 IRPFNRDFVLFGKE-HSZRJFAPSA-N 464.551 2.642 0 40 JFAB COc1ccccc1-n1c(SCC(=O)N2CCCC[C@@H]2C(=O)O)nnc1N1CCCCC1 12561281 DHPDUDPDZZNBLF-QGZVFWFLSA-N 459.572 2.824 0 40 JFAB CN(C1CCCCC1)S(=O)(=O)c1ccc(SCCN2C(=O)c3ccccc3S2(=O)=O)nc1 12633255 KDPVBRIJXMKMLO-UHFFFAOYSA-N 495.648 2.972 0 40 JFAB COC(=O)c1c(NC(=O)CSc2nnc([C@@H]3COc4ccccc4O3)n2N)sc2c1CCC2 12689629 DKNQDYFBRHLJRY-AWEZNQCLSA-N 487.563 2.572 0 40 JFAB CCC(=O)N(c1nnc(SCC(=O)NCc2ccccc2CN2CCOCC2)s1)C1CC1 12918198 IZOFJTDJYPZRMP-UHFFFAOYSA-N 475.640 2.684 0 40 JFAB C[C@@H](Sc1ccccc1C(=O)NCC(=O)C(C)(C)C)C(=O)Nc1ccc(S(N)(=O)=O)cc1 12943695 MDZILHVCOSTSRS-CQSZACIVSA-N 477.608 2.798 0 40 JFAB Cc1ccc(C)c(-n2nnnc2SCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1 13417138 TVPLSESJFNXUMF-SFHVURJKSA-N 450.524 2.665 0 40 JFAB O=C(NCc1ccccc1)N(CCCN1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 19372677 OYULKTMIBBHGLG-UHFFFAOYSA-N 478.549 2.691 0 40 JFAB CCOc1ccccc1NC(=O)COc1ccc(Cl)cc1S(=O)(=O)N1CCOCC1 22250117 YALJZLIEAUBDPZ-UHFFFAOYSA-N 454.932 2.777 0 40 JFAB COc1ccccc1[C@@H](C)NC(=O)COc1ccc(Cl)cc1S(=O)(=O)N1CCOCC1 22250467 CYWMGLIOPYOKCX-OAHLLOKOSA-N 468.959 2.626 0 40 JFAB O=C(CN1CCN(C(=O)c2occc2CS(=O)(=O)c2ccccc2)CC1)Nc1ccccc1 22417313 GGOLQRMPFJJOOB-UHFFFAOYSA-N 467.547 2.650 0 40 JFAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3ccco3)cc(C(=O)Nc3ccc(C(N)=O)cc3)c12 23128288 GPPBJFIYXYNSHL-INIZCTEOSA-N 479.518 2.711 0 40 JFAB COc1cc2c(cc1OC)CN(C(=O)COC(=O)c1cccc(CN3CCCC3=O)c1)CC2 25131333 YPYFVTLAYIYKQC-UHFFFAOYSA-N 452.507 2.568 0 40 JFAB CC[C@H]1CCCCN1C(=O)[C@H](C)OC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 32945138 WBAUILLUZAHQGG-HKUYNNGSSA-N 494.610 2.581 0 40 JFAB Cc1cc(NC(=O)COc2cccc([C@H]3CC(=O)N=C4NC=NN43)c2)ccc1Br 38199405 UGJUMQHTQLIHKQ-QGZVFWFLSA-N 456.300 2.951 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3cccc(CN4CCOCC4)c3)cc2)C[C@H](C)O1 48302818 RMRARNLXVZSWPX-OALUTQOASA-N 473.595 2.569 0 40 JFAB O=C(CN1CCN(C(=O)c2ccco2)CC1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 58173857 XGBBMQFRFVUPMS-UHFFFAOYSA-N 466.460 2.532 0 40 JFAB CN(Cc1ccccc1)c1nc2ncn(CC(=O)Nc3ccc4c(c3)OCCO4)c(=O)c2s1 67225803 RPXCWQIWFQWRAM-UHFFFAOYSA-N 463.519 2.899 0 40 JFAB CCOc1cc([C@H]2NC(=O)NC(CN3CCN(c4ccc(C)cc4)CC3)=C2C(=O)OC)ccc1O 67285787 WRNMHUYBFVYOPO-XMMPIXPASA-N 480.565 2.703 0 40 JFAB COC(=O)Cn1c(=O)sc2c(-c3cc4c(c(OC)c3OC)OCO4)c3cnn(C(C)C)c3nc21 85413087 UNNAISOCYDYLPY-UHFFFAOYSA-N 486.506 2.975 0 40 JFAB C[C@@H](OC(=O)CN1C(=O)NC2(CCC(C(C)(C)C)CC2)C1=O)C(=O)NC(=O)Nc1ccccc1 89448450 DLCGYLXOGIBREG-MAXOOXIKSA-N 472.542 2.793 0 40 JFAB O=C(c1cccs1)N1CCN(C(=O)c2nnn3c2CO[C@@H](c2ccc(Cl)cc2)C3)CC1 97125281 ADYARZKARZTILR-QGZVFWFLSA-N 457.943 2.863 0 40 JFAB COc1cc(OC)cc(N2C(=O)C[C@@H](N3CCC(Nc4ccc5c(c4)OCO5)CC3)C2=O)c1 100209996 CBQFQKSSSTVESG-HXUWFJFHSA-N 453.495 2.641 0 40 JFAB Cc1ccc(C2=NN(C(=O)COC(=O)CN3C(=O)[C@@H]4CCCC[C@H]4C3=O)[C@@H](c3ccco3)C2)cc1 102118275 AZNIVSYYCAJSMT-SFHLNBCPSA-N 477.517 2.984 0 40 JFAB CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(C)(=O)=O 223114562 GJPTWPYHIXSAOG-JOCHJYFZSA-N 494.057 2.944 0 40 JFAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 225546342 QFKJIRAFVNLTJL-GOSISDBHSA-N 495.045 2.895 0 40 JFAB Cn1c(=O)sc2cc(S(=O)(=O)Nc3ccccc3C(=O)NCc3cccnc3)ccc21 225679283 BIFOKIWZGORDFI-UHFFFAOYSA-N 454.533 2.726 0 40 JFAB S=C(NCc1ccc2c(c1)OCCO2)Nc1nc(Sc2ncccn2)cc(N2CCOCC2)n1 226014790 DLNNVZGLEBGNRN-UHFFFAOYSA-N 497.606 2.512 0 40 JFAB CN1CCN(C(=O)C[C@]2(COc3ccccc3)CCCN(S(=O)(=O)c3ccc(F)cc3)C2)CC1 257253085 JXMZWOFTBCAMRV-RUZDIDTESA-N 489.613 2.840 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3O)c(=O)n2[C@@H]1c1ccc(OCC)cc1 669415 QFEFXDYPYGUGDC-FBHQFGEZSA-N 494.569 2.911 0 40 JFAB COc1ccc(C(=O)N(CC(=O)Nc2nn(-c3ccccc3)nc2C(N)=O)Cc2ccccc2)cc1 1078004 NNVJKMYWSXTRTG-UHFFFAOYSA-N 484.516 2.656 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1 2480824 GVHQFADSMRCYQK-UHFFFAOYSA-N 475.552 2.653 0 40 JFAB COc1cccc(NC(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2nnnc2Sc2ccccc2)c1 4259294 ABHDYTMVEREIHP-WJFTUGDTSA-N 455.496 2.789 0 40 JFAB biogenic,in-vitro CC[C@@H](C(=O)NCc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)c1snc(C(N)=O)c1N 6631863 FKTLWBQJCCISLG-SFHVURJKSA-N 481.578 2.570 0 40 JFAB O=C(Nc1nc2ccccc2[nH]1)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 8774381 RBVHSVUKJJWHLS-UHFFFAOYSA-N 464.345 2.864 0 40 JFAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCCC2)cc1C(=O)N1CCCC1 9356453 QVHVWUGSDMZBCC-UHFFFAOYSA-N 457.552 2.968 0 40 JFAB CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)C1=O 9465824 UQFHKOLPJKMLTP-HHHXNRCGSA-N 481.512 2.947 0 40 JFAB CCOC(=O)[C@@H](NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)c1c(C)nn(-c2ccccc2)c1C 9480669 CPJYXYLEJUXVDV-QFIPXVFZSA-N 484.578 2.774 0 40 JFAB O=C(COc1ccc(S(=O)(=O)c2ccc(OCC(=O)N3CCCC3)cc2)cc1)N1CCCC1 9506728 OVYVYGLBOCKCIM-UHFFFAOYSA-N 472.563 2.522 0 40 JFAB NC(=O)c1nn(CC(=O)N(CCc2cccs2)Cc2cccs2)c(=O)c2ccccc12 9513103 ITIDSGNMEWYTIY-UHFFFAOYSA-N 452.561 2.890 0 40 JFAB O=C(CSc1nc2cc(S(=O)(=O)Nc3ccccc3Cl)ccc2o1)N1CCNC1=O 9534139 WTSCYYCEAQRDIR-UHFFFAOYSA-N 466.928 2.926 0 40 JFAB C[C@@H](CCc1ccccc1)NS(=O)(=O)c1ccc(Cl)c(C(=O)N[C@@]2(C)CCS(=O)(=O)C2)c1 9670665 UGDUVIZVLHAYSJ-AOMKIAJQSA-N 499.054 2.947 0 40 JFAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Nc2cccc(-n3cnnn3)c2)cc1 9870438 WHHUAXLMCCSMOQ-UHFFFAOYSA-N 464.507 2.748 0 40 JFAB O=C(CSc1nnc(-c2ccco2)o1)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 10213451 YVRPBVDYAGDZMP-UHFFFAOYSA-N 475.486 2.949 0 40 JFAB COCCCn1c(=O)c2ccccc2n2c(SCC(=O)c3[nH]c(C)c(C(=O)OC)c3C)nnc12 10266333 CWKFCHWMJQMTNP-UHFFFAOYSA-N 483.550 2.787 0 40 JFAB CC(C)CNC(=O)c1ccccc1NC(=O)CSc1nnc(COc2ccccc2F)n1N 10420477 GHQJYESYQXDEFZ-UHFFFAOYSA-N 472.546 2.827 0 40 JFAB COCCN(CC(=O)Nc1ccccc1C(F)(F)F)S(=O)(=O)c1ccc(C(=O)OC)cc1 10665476 AONDEHFVQNXYNX-UHFFFAOYSA-N 474.457 2.768 0 40 JFAB CCc1cc(=O)oc2c(C)c(OCC(=O)NCCC(=O)N3CC[C@@]4(O)CCCC[C@@H]4C3)ccc12 11866978 PRNWCEKWFTVSGS-BCHFMIIMSA-N 470.566 2.703 0 40 JFAB biogenic Cn1c(=O)c2c(SCC(=O)N3CCCc4ccccc43)nc(C3CCCC3)nc2n(C)c1=O 12140397 PBYOAAIIUGVOCC-UHFFFAOYSA-N 465.579 2.756 0 40 JFAB Cc1cc(NC(=O)CSc2nc(C(C)(C)C)nc3c2c(=O)n(C)c(=O)n3C)n(-c2ccccc2)n1 13014211 NRTRGYOENISCKZ-UHFFFAOYSA-N 493.593 2.550 0 40 JFAB COc1cc(C[C@H](NC(C)=O)C(=O)NC2CCN(C(=O)Nc3ccc(F)cc3)CC2)cc(OC)c1 13085510 XMXSBMFTPLJOQB-QHCPKHFHSA-N 486.544 2.703 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2cccc(S(=O)(=O)NCC(C)C)c2)c1 13098183 CIMKGJUJBQQZSM-UHFFFAOYSA-N 497.639 2.912 0 40 JFAB CCCc1ccc(S(=O)(=O)N2CCN([C@H](C)C(=O)NCc3ccc(OC)cc3)CC2)cc1 13112859 WDCBVSYJIMKLKH-LJQANCHMSA-N 459.612 2.659 0 40 JFAB O=C(NC[C@H](c1ccc(F)cc1)N1CCOCC1)c1ccc(S(=O)(=O)NCc2ccco2)cc1 13131326 GAXVYCVYOZMOJO-HSZRJFAPSA-N 487.553 2.701 0 40 JFAB COc1ccc(NC(=O)c2ccc(NC(=O)CSc3nnnn3C[C@H]3CCCO3)cc2)cc1 14142210 LKJMWYIGQPAMTD-LJQANCHMSA-N 468.539 2.844 0 40 JFAB O=C(CN1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1)NCc1ccccc1 16526528 JCVUTRCTANGOAI-UHFFFAOYSA-N 475.920 2.982 0 40 JFAB Cc1nn(Cc2ccccc2)c(C)c1C(=O)OCC(=O)c1ccc(CCNS(C)(=O)=O)s1 16816157 PLDLSMVKCDZGBC-UHFFFAOYSA-N 475.592 2.741 0 40 JFAB COc1ccc(S(=O)(=O)Nc2nc(CCC(=O)N3CCN(c4ccccn4)CC3)cs2)cc1 16848558 OOUVHVSVOZGVEI-UHFFFAOYSA-N 487.607 2.629 0 40 JFAB COC[C@H](C)NC(=O)c1cc(-c2ccc(F)cc2)nc2c1c(C)nn2[C@@H]1CCS(=O)(=O)C1 16992719 NCSPERWTRXHBAE-SUMWQHHRSA-N 460.531 2.670 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)NCc1ccc(CN2CCOCC2)cc1 18217323 FOVYURCKFCWVSF-UHFFFAOYSA-N 457.596 2.542 0 40 JFAB COc1cccc2cc(-c3ccc(OCC(=O)NCCCN4CCOCC4)cc3)c(=O)oc12 20426576 HVZVDOPUGOEKBN-UHFFFAOYSA-N 452.507 2.686 0 40 JFAB COc1ccc(N2C(=O)CS(=O)(=O)[C@@]23C(=O)N(Cc2cccc(F)c2)c2ccccc23)cc1 20577495 REKWZNSGEICMRJ-DEOSSOPVSA-N 466.490 2.996 0 40 JFAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3cccc(OC)c3)CC2)N[C@H]1c1ccc(C)cc1 20674544 QLIABDGPLYWBSH-YADHBBJMSA-N 450.539 2.532 0 40 JFAB Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1C(=O)NC1CCN(C(=O)C(C)C)CC1 25288968 GLMNNYMAPQIUMY-UHFFFAOYSA-N 457.596 2.850 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)NCc2ccccc2N2CCCC2)cc1 40157345 KSKLCYZAPOLXIQ-UHFFFAOYSA-N 451.614 2.796 0 40 JFAB CCN(C(=O)COC(=O)CCNC(=O)c1n[nH]c2ccccc12)c1nc2ccccc2s1 58267150 PWHYMZOUFBQPBK-UHFFFAOYSA-N 451.508 2.889 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3ccccc3F)CC2)NC(=O)N[C@H]1c1ccccc1OC 67287553 NXRLOUZUQJSHMM-QHCPKHFHSA-N 468.529 2.828 0 40 JFAB O=C(Nc1ccc([C@H]2OCC(=O)N(Cc3ccncc3)[C@@H]2CO)cc1)c1ccc2c(c1)OCO2 72321285 WQPUZIXDJJBCOQ-HYBUGGRVSA-N 461.474 2.524 0 40 JFAB biogenic,in-vitro CN(C)c1cccc(C(=O)N2CCN(C(=O)c3nnn4c3CO[C@H](c3ccc(Cl)cc3)C4)CC2)c1 97161397 RWWOPIBHTYQVBH-QFIPXVFZSA-N 494.983 2.867 0 40 JFAB O=C(CNS(=O)(=O)c1ccccc1)NCC(=O)Nc1ccccc1C(=O)c1ccc(Cl)cc1 97165847 QVGSXRYNBNGXFA-UHFFFAOYSA-N 485.949 2.604 0 40 JFAB COC(=O)CSc1nnc(NC(=O)[C@@H](C)N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)s1 223394018 RROAWOOPNJZWHM-MRVPVSSYSA-N 499.423 2.903 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C 223580028 JLGRHOFQKCVAKZ-OAQYLSRUSA-N 488.654 2.778 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C 223717783 SINBMLWYCASJMM-MRXNPFEDSA-N 499.008 2.645 0 40 JFAB Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)CC1 223865508 JQZATNHFGUEFTO-GOSISDBHSA-N 478.636 2.818 0 40 JFAB CCOc1ccc(-c2noc(CNC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)n2)cc1 225542483 HAAXWKUYMJAIKL-QGZVFWFLSA-N 488.541 2.992 0 40 JFAB CN1CCN(C(=O)C[C@H]2CN(C(=O)Cc3ccc(F)cc3)CC[C@@H]2Oc2ccc(F)cc2)CC1 257264340 LTYURSDNPFEONE-RDPSFJRHSA-N 471.548 2.968 0 40 JFAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3ccccc3)Oc3ccccc32)cc1 260850922 TZDRFPWSLQMBAP-HSZRJFAPSA-N 468.531 2.847 0 40 JFAB Cc1ccccc1NC(=O)COc1ccc(N2C[C@H](C(=O)NC[C@@H]3CCCO3)CC2=O)cc1 408615801 SJVHZVZEZYDCNO-NQIIRXRSSA-N 451.523 2.661 0 40 JFAB COC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)cc3)CC2=O)cc1 408652707 GXCBWJXQBUFYPR-AWEZNQCLSA-N 475.295 2.771 0 40 JFAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 408668867 VTEZIWRLSWVPBC-GZEZKRSXSA-N 496.560 2.957 0 40 JFAB COc1ccc(OC)c(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)cc2)c1 408670806 XGJDNSFNIPKVOZ-RTBURBONSA-N 464.474 2.955 0 40 JFAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCOCC2)C12CN(C(=O)c1cccc(F)c1)C2 1549166226 BQMCMKJFPWSVTP-JOCHJYFZSA-N 465.525 2.527 0 40 JFAB COc1ccc2cc(C)c3nnc(SCC(=O)N4CCN(C(=O)c5ccco5)CC4)n3c2c1 928467 LSQYZSRJFIWTFD-UHFFFAOYSA-N 465.535 2.869 0 40 JFAB COc1cc(OC)c2c(C)c(CC(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)c(=O)oc2c1 2160924 DYDCOOFYHUGLHY-IBGZPJMESA-N 480.473 2.660 0 40 JFAB biogenic O=C(CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1)NCCN1C(=O)CSC1=O 2623710 VOFHAAIMJDTFJN-UHFFFAOYSA-N 471.539 2.977 0 40 JFAB Cc1ccc(Cn2nc(C)c(-n3c(S)nnc3[C@H]3CCCN(S(C)(=O)=O)C3)c2C)cc1 2809134 YFUPDKISBXSJDB-SFHVURJKSA-N 460.629 2.865 0 40 JFAB COC(=O)CSc1nnc([C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)n1C 3125390 YYBRYTJTIFTZGN-QGZVFWFLSA-N 480.999 2.996 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccnc3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1 8438721 ZPXXYNYWQLLRPC-AFHVAHMMSA-N 479.558 2.601 0 40 JFAB COc1ccccc1OCCN1C(=O)[C@]2(SC(NC(C)=O)=NN2C(C)=O)c2cccc(C)c21 8843753 UJZUXXFXJWWDQR-HSZRJFAPSA-N 468.535 2.584 0 40 JFAB CCCCN1C(=O)[C@H]2[C@@H](CCSC)N[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O 8971755 YUKOQZBTSJQSDD-NARAOEGZSA-N 466.401 2.723 0 40 JFAB Cc1ccc(S(=O)(=O)CCC(=O)NCC(=O)Nc2ccc(Br)cc2C)cc1 9218636 BBGCBKLEQCVMSJ-UHFFFAOYSA-N 453.358 2.985 0 40 JFAB Cc1cc(C(=O)Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)c(C)n1CCc1ccccc1 9464222 IZEFXLNQEGSERC-UHFFFAOYSA-N 453.930 2.631 0 40 JFAB CC(=O)Nc1nc(SCC(=O)N(C)c2ccccc2)[nH]c(=O)c1NC(=O)c1ccccc1 9518251 ATVPGGHGTVVSGJ-UHFFFAOYSA-N 451.508 2.736 0 40 JFAB Cc1ccccc1N1C[C@H](C)Cn2c1nc1c2c(=O)n(CC(=O)OCc2ccccc2)c(=O)n1C 9519335 VDMYDKGQAGXBOJ-KRWDZBQOSA-N 473.533 2.736 0 40 JFAB Cc1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)c(C)c1 9519742 YYBLVOPERGGKRC-UHFFFAOYSA-N 469.563 2.529 0 40 JFAB CC(C)(CNC(=O)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1)N1CCCCC1 9544843 YBOPHCDYDQDBNI-UHFFFAOYSA-N 492.564 2.866 0 40 JFAB CC(C)n1c2ccccc2c2nnc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)nc21 9761334 AZLRHLTUAZTIDK-UHFFFAOYSA-N 456.553 2.939 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)Cn1nnc(-c2cccc(F)c2)n1 9788793 LNEGCEWESXXMGJ-UHFFFAOYSA-N 488.545 2.691 0 40 JFAB COc1cc(N[C@@H](C)C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)ccc1N1CCCC1=O 10184972 JDKJTGSYASWHNK-HNNXBMFYSA-N 460.556 2.511 0 40 JFAB O=C([C@H]1CC(=O)N(c2ccccc2F)C1)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1 10213615 OZYHBEUVUUDYLO-AWEZNQCLSA-N 483.924 2.504 0 40 JFAB COc1ccc(OCC(=O)N(Cc2ccc(Br)o2)[C@@H]2CCS(=O)(=O)C2)cc1 11914025 SMVHGZSXZAABPN-CYBMUJFWSA-N 458.330 2.645 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCc3nc(-c4ccc(F)cc4)no3)CC2)c1 12871355 AJSIGKCYGWYMTI-UHFFFAOYSA-N 472.542 2.958 0 40 JFAB O=C([C@H]1COc2ccccc2C1)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 12938422 DBTMPOMNPZKKTO-MRXNPFEDSA-N 454.470 2.790 0 40 JFAB Cc1[nH]c(=O)[nH]c(=O)c1NC(=O)CSc1nc(Cc2ccccc2)nc2c1cnn2-c1ccccc1 13561671 FRFKFCVVYFYMQJ-UHFFFAOYSA-N 499.556 2.822 0 40 JFAB Cc1cc(N2CCN(C(=O)COc3ccc4nc5n(c(=O)c4c3)CCC5)CC2)nc2ccccc12 13721381 NSGFFJNVZDWDKB-UHFFFAOYSA-N 469.545 2.927 0 40 JFAB COC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3F)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 13774925 RYMPCOZIXDUXML-SRKIZSPNSA-N 468.506 2.565 0 40 JFAB O=S(=O)(c1ccc(Cl)cc1)N1CCC(O)(CN2CCN(c3ccc(F)cc3)CC2)CC1 20366827 AHIYJSFGIIWULY-UHFFFAOYSA-N 467.994 2.817 0 40 JFAB Cn1ccnc1SCC(=O)Nc1ccc(C(=O)NCc2ccccc2CN2CCOCC2)cc1 21399787 IAKCWUGSBWAETA-UHFFFAOYSA-N 479.606 2.913 0 40 JFAB CC(C)(C)OC(=O)Nc1ccc(C(=O)NCc2ccccc2S(=O)(=O)N2CCOCC2)cc1 22135047 HHBIABIWUNDXMP-UHFFFAOYSA-N 475.567 2.985 0 40 JFAB CCc1nc2sc([C@H](c3ccc(C(F)(F)F)cc3)N3CCN(CCO)CC3)c(O)n2n1 22854610 RTVKEKCKDGWDTE-INIZCTEOSA-N 455.506 2.777 0 40 JFAB O=C(CCN1CCN(CC(=O)Nc2cccc(F)c2)CC1)Nc1ccc(N2CCCC2=O)cc1 22921492 IQVNDBQDYOMVAN-UHFFFAOYSA-N 467.545 2.537 0 40 JFAB Cc1ccc(N2C(=O)N(CC(=O)c3ccc4c(c3)CCCN4S(C)(=O)=O)C(=O)[C@@H]2C)cc1 32719011 WDZXIVBTYKHTBO-INIZCTEOSA-N 455.536 2.747 0 40 JFAB C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OC)c1OC(C)=O 34761225 YVEMPSCPTPIZLT-YVLHZVERSA-N 454.435 2.822 0 40 JFAB CCOc1ccc(-c2noc(Cn3cnc4c(nnn4Cc4ccccc4)c3=O)n2)cc1OC 38486638 QIIZQXPHMYYXEN-UHFFFAOYSA-N 459.466 2.542 0 40 JFAB COc1ccc(NC(=O)Cn2cnc3c(nnn3Cc3cccc(C(F)(F)F)c3)c2=O)cc1 40477143 XRSQVUOXIUAPQI-UHFFFAOYSA-N 458.400 2.702 0 40 JFAB CCn1c(=O)c(=O)[nH]c2cc(C(=O)NCCN3C(=O)S/C(=C/c4ccc(Cl)cc4)C3=O)ccc21 62626068 UWZGFZZCEFSNOI-WOJGMQOQSA-N 498.948 2.829 0 40 JFAB COc1ccc(OC)c(-c2cc(C(=O)NCC3CCN(C(=O)c4ccoc4)CC3)n(C)n2)c1 77099720 PSXRIFHRWSEUGH-UHFFFAOYSA-N 452.511 2.980 0 40 JFAB COc1ccc(CNC(=O)[C@H]2Cn3ccnc3C3(CCN(Cc4ccc(C)o4)CC3)O2)cc1 96036691 LFWFAWYJOYKARX-JOCHJYFZSA-N 450.539 3.000 0 40 JFAB COC(=O)/C=C1\SCC(=O)N1CCCN1CCN(C(=O)c2cccc3ccccc23)CC1 96134137 CUQKKTCFIMWXEL-JWGURIENSA-N 453.564 2.578 0 40 JFAB C[C@@]12CC(=O)[C@@](C)(C1)[C@@H]1C(=O)N(c3ccc(N4C(=O)[C@@H]5[C@@H](C4=O)[C@@]4(C)C[C@@]5(C)CC4=O)cc3)C(=O)[C@@H]12 169691640 NBVDVLCIMKDBOT-IBINAJJTSA-N 488.540 2.676 0 40 JFAB CCc1ccccc1N(CC(=O)N(Cc1ccccc1Cl)[C@@H](C)C(=O)NC)S(C)(=O)=O 222504683 NNGCJAJQBOKFSB-INIZCTEOSA-N 466.003 2.832 0 40 JFAB C[C@@H](NC(=O)CN(c1cccc(Br)c1)S(C)(=O)=O)c1ccc2c(c1)OCCO2 222667193 QNCZLYWHDSIBDN-CYBMUJFWSA-N 469.357 2.864 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 223167925 YPONBJDCIXUUGR-SFHVURJKSA-N 469.966 2.799 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 223391032 QBJYCWLXRFUMOP-NRFANRHFSA-N 475.611 2.631 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 223410408 SXBAZJZPJLSDSL-QFIPXVFZSA-N 475.611 2.649 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C 223756973 STBWRSDMGRBVLR-INIZCTEOSA-N 499.008 2.645 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 224575424 OGPPQLWDJAJARA-NRFANRHFSA-N 479.574 2.544 0 40 JFAB COc1cc2c(cc1OC)N(C)S(=O)(=O)C(C(=O)NCCOc1ccc(F)cc1)=C2C 224581621 HTCLLKBVGGIQRJ-UHFFFAOYSA-N 450.488 2.549 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)CC(=O)NCc2nc(-c3cccc(Br)c3)no2)cc1 225031917 NQFXTUCMBMUYSW-UHFFFAOYSA-N 479.356 2.744 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 225391524 XUZOTLZBKUVWKJ-QGZVFWFLSA-N 466.003 2.886 0 40 JFAB COc1ccc2c(c1)[C@H](NC(=O)CN(C)S(=O)(=O)c1ccc(OC)c(OC)c1)CC(C)(C)O2 225772724 LSOAJZFNONYBFT-GOSISDBHSA-N 478.567 2.752 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(Cc2ccccc2Cl)S(C)(=O)=O)cc1 225849152 MHXYBNUMGXHOMZ-UHFFFAOYSA-N 488.031 2.771 0 40 JFAB O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)C(c2ccccc2)c2ccccc2)C1)Nc1ccccc1 408654631 KPNVMAYNBSVHDV-NRFANRHFSA-N 471.513 2.880 0 40 JFAB Cc1cc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3)C2)c(C)cc1Br 408661487 VYUVHXWRMGZLOV-MRXNPFEDSA-N 488.338 2.741 0 40 JFAB CN(C)S(=O)(=O)N(CC(=O)Nc1ccc(I)cc1)c1ccccc1 409381703 MTPDXMCBWBYUJW-UHFFFAOYSA-N 459.309 2.543 0 40 JFAB CCCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21 2058941 JXKDKSNGPFTMME-VFJWVMJUSA-N 487.581 2.925 0 40 JFAB CC[C@@H](C)[C@H](NC(=O)CNC(=O)Cc1c(C)c2cc3c(C)coc3c(C)c2oc1=O)C(=O)O 2160081 GPUUWPKHRHXAPI-GIPWTMENSA-N 456.495 2.739 0 40 JFAB biogenic CC(C)CCNC(=O)[C@@H](C)N(C(=O)c1snc(C(N)=O)c1N)c1cnc2ccccc2c1 6076896 IXBBTCUPZSTCSL-CYBMUJFWSA-N 454.556 2.570 0 40 JFAB O=C(c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)N1CCN(C(=O)c2ccco2)CC1 8687226 NMHCWNOKGPITGT-UHFFFAOYSA-N 457.483 2.818 0 40 JFAB Cn1c(=O)[nH]c(=O)c2c1nc(SCc1ccccc1)n2C[C@@H](O)COc1ccc(Cl)cc1 8951198 BEHVGLOOQSGRTE-MRXNPFEDSA-N 472.954 2.809 0 40 JFAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)[C@H](NC(N)=O)C(C)C)ccc1N1CCCC1 9254445 OJFAYAQNIHKKFP-OAQYLSRUSA-N 489.598 2.728 0 40 JFAB C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)[C@H]2CC(=O)N(Cc3ccccc3Cl)C2)C1=O 9337322 LJNIUUFAHAEJQD-MHECFPHRSA-N 468.941 2.663 0 40 JFAB COc1ccc(C(=O)NCCCn2cnc3ccccc32)cc1S(=O)(=O)NCCc1ccccn1 9379326 LBGHUULIJZMFGN-UHFFFAOYSA-N 493.589 2.781 0 40 JFAB COc1ccccc1C(=O)NC(=O)CSc1ccc(S(=O)(=O)N2CCCCCC2)cn1 9603538 QZXSLGYVVPMRKM-UHFFFAOYSA-N 463.581 2.704 0 40 JFAB COC(=O)C1=C(CS(=O)(=O)c2ccc(Cl)s2)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1 10273532 IFFQMMZSGLRBDY-QGZVFWFLSA-N 486.955 2.674 0 40 JFAB CC[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 10708766 RKOKPJRYJWMSIY-KRWDZBQOSA-N 451.570 2.540 0 40 JFAB COc1cc(/C=C2\N=C3SCN(c4ccc(CCO)cc4)CN3C2=O)cc(OC)c1OC 12324630 DAYJIVHDRYEHDJ-ZDLGFXPLSA-N 455.536 2.955 0 40 JFAB Cc1cc(C(=O)OCC(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)c(C)n1Cc1ccc(S(N)(=O)=O)cc1 12695639 XHUQJZYMGBTIKN-GIMINZRKSA-N 475.611 2.898 0 40 JFAB O=C(O[C@@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 12972625 RDVUSUCJTVKCJS-MZNJEOGPSA-N 493.541 2.801 0 40 JFAB CC(=O)c1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1 13040199 UJUJNELHKQCQNE-UHFFFAOYSA-N 469.485 2.853 0 40 JFAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)N1CCN(CC(=O)N2CCCC2)CC1 14169139 ZEZRDYVCJXXLSZ-UHFFFAOYSA-N 493.637 2.620 0 40 JFAB O=C(CSc1ncccc1C(=O)N1CCN(C(=O)c2ccco2)CC1)Nc1ccc2c(c1)OCO2 14170870 NMUAKIYPWJGCQX-UHFFFAOYSA-N 494.529 2.732 0 40 JFAB CCOc1ccc(NC(=O)C[C@H](NC(N)=O)c2ccc(Cl)cc2)cc1S(=O)(=O)N(C)C 15094955 QZWVKAJLCXPOAI-INIZCTEOSA-N 468.963 2.727 0 40 JFAB COC(=O)[C@@H](C)[C@H]1c2cc(Br)cc(Br)c2OC(=O)[C@@H]1C(=O)OC 15276710 WTTLFVLYQYOQPQ-CYUDJLOBSA-N 450.079 2.813 0 40 JFAB CCSc1ccccc1C(=O)NCCS(=O)(=O)N1CCN(c2ccccc2OC)CC1 15786572 XADMZIHYNPPPCS-UHFFFAOYSA-N 463.625 2.689 0 40 JFAB CCN(CC)S(=O)(=O)c1cc(C(=O)NCc2ccc(N3CCCC3=O)cc2)ccc1OC 16515567 KQIHWALQXVSOQK-UHFFFAOYSA-N 459.568 2.783 0 40 JFAB COc1cccc(-c2cc(C(=O)NC[C@H]3CCCO3)c3c(C)nn([C@@H]4CCS(=O)(=O)C4)c3n2)c1 16992878 BCZVBEMJGGNTAB-IEBWSBKVSA-N 484.578 2.684 0 40 JFAB COc1ccc(C)cc1N(CC(=O)N1CCN(C/C=C/c2ccccc2)CC1)S(C)(=O)=O 19938207 IDJFPJDABWGQAK-JXMROGBWSA-N 457.596 2.627 0 40 JFAB COc1ccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(F)ccc3OC)C2)cc1OC 20017690 RJNQJJYHYUBVGP-MRXNPFEDSA-N 466.531 2.569 0 40 JFAB CN(Cc1c(F)cccc1Cl)C(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 22441239 NNEXTOXCWBBZOO-UHFFFAOYSA-N 481.977 2.751 0 40 JFAB Cc1c([C@@H](C)NC(=O)C2=CN3CCS(=O)(=O)N=C3C=C2)cnn1-c1cccc(C(F)(F)F)c1 23057034 SBPWKAMSUWHNHQ-CYBMUJFWSA-N 479.484 2.874 0 40 JFAB O=C(C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)N1CCN(CCOc2ccccc2)CC1 23642284 LMNCUXDUFAGVGE-LPYMAVHISA-N 483.634 2.922 0 40 JFAB COc1ccc(C)cc1CN1CCN(C(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)CC1 23967892 FTYCDDZFBYHMSB-UHFFFAOYSA-N 496.633 2.509 0 40 JFAB Cc1sc2ncn(CN3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)c(=O)c2c1C 25266370 OTBZKKLNSRNBHW-UHFFFAOYSA-N 452.989 2.692 0 40 JFAB O=C([C@@H]1CN(C(=O)c2ccc(Cl)c(N3CCCC3=O)c2)c2ccccc2O1)N1CCOCC1 32788163 WXIUCTAURSHPPF-NRFANRHFSA-N 469.925 2.733 0 40 JFAB CCOC(=O)C1=C(COC(=O)C2(S(=O)(=O)c3ccc(C)c(C)c3)CCCC2)NC(=O)N[C@H]1CC 32858499 YTIWOSXTXPKEIC-SFHVURJKSA-N 492.594 2.842 0 40 JFAB CC1(C)[C@@H](CC(=O)N[C@H](O)C(Cl)(Cl)Cl)C[C@H]1C(=O)N[C@H](O)C(Cl)(Cl)Cl 35181701 OGTLIIHRGUPOEW-MLTZYSBQSA-N 479.015 2.648 0 40 JFAB CN1CCN(S(=O)(=O)c2cccc(C(=O)N(C)Cc3ccccc3N3CCCCC3)c2)CC1 36451029 KEXFAHRQYZPEME-UHFFFAOYSA-N 470.639 2.885 0 40 JFAB O=C1C[C@@H](c2ccccc2)N(C(=O)CCn2cnc3sc4c(c3c2=O)CCCC4)CCN1 40146199 GZUJAFKERYMJKB-SFHVURJKSA-N 450.564 2.817 0 40 JFAB CN(C)[C@@H](CNS(=O)(=O)c1cc2c(cc1Br)NC(=O)CO2)c1ccc(F)cc1 48344465 YTGZEXFKPCWPAC-HNNXBMFYSA-N 472.336 2.500 0 40 JFAB CN(Cc1ccccc1)C(=O)c1cn(C)nc1S(=O)(=O)N1CCN(c2ccc(Cl)cc2)CC1 67337688 PTWUVYSAHBFYDA-UHFFFAOYSA-N 488.013 2.857 0 40 JFAB C[C@H](C(=O)Nc1cccc(NS(=O)(=O)c2ccccc2)c1)N1C(=O)NC2(CCCC2)C1=O 78732721 PCOCQQHFCPJMSQ-OAHLLOKOSA-N 456.524 2.679 0 40 JFAB COC(=O)c1nc(NC(=O)C[C@@H]2NC(=O)c3ccccc3NC2=O)sc1-c1cccc(F)c1 96116776 MBZHPQIITZBLLI-HNNXBMFYSA-N 468.466 2.815 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 222815480 MFDOTTSAGRTIAD-GOSISDBHSA-N 475.611 2.748 0 40 JFAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1CCCN1CCOCC1 223262688 SLODPFVERBVVNH-DNQXCXABSA-N 470.687 2.756 0 40 JFAB CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 223488814 XLICHWFJSXGEDH-QFIPXVFZSA-N 477.602 2.968 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O 223743196 CYIVUVHUSMGJSG-KRWDZBQOSA-N 496.029 2.976 0 40 JFAB CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 225065820 SPJQMEOCJUMTDP-LJQANCHMSA-N 485.606 2.597 0 40 JFAB CC(C)n1c(=O)sc2cc(S(=O)(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc21 225706915 BAWFDJPVYSNMJE-UHFFFAOYSA-N 475.592 2.879 0 40 JFAB O=C(C[C@@H]1N=C(O)N(CCc2c[nH]c3ccccc23)C1=O)NC[C@@H]1CCCN2CCCC[C@@H]12 252548517 PZDJQUNSZMDEKQ-NYVOZVTQSA-N 451.571 2.606 0 40 JFAB COc1cc(C=c2sc3nc4ccccc4n3c2=O)cc(I)c1O 254839905 PEHKWFDUFBKFKX-UHFFFAOYSA-N 450.257 2.776 0 40 JFAB COc1ccc(OC)c(N([C@H](C)C(=O)NCCOc2cccc(C)c2C)S(C)(=O)=O)c1 260922285 GDTKYDXEDCSWRW-QGZVFWFLSA-N 450.557 2.670 0 40 JFAB CCN1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)CC1 408561848 VZYLBWVJOPGHLL-UHFFFAOYSA-N 482.400 2.793 0 40 JFAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)NCCN2CCOCC2)Cc2ccc(Cl)cc2)c(C)c1 408620789 MBLBSPYNIQGREJ-UHFFFAOYSA-N 494.057 2.905 0 40 JFAB Cn1c(=O)n(C)c2cc(NC(=O)CN(c3ccc(OCc4ccccc4)cc3)S(C)(=O)=O)ccc21 408625448 VEKKWRVGFIWTBW-UHFFFAOYSA-N 494.573 2.861 0 40 JFAB COc1ccc(S(=O)(=O)N(CC(=O)NCCCn2ccnc2)c2ccc(C)cc2)cc1OC 408629399 ALMLVARJPKEDOA-UHFFFAOYSA-N 472.567 2.611 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccc(C)cc43)c(=O)n2[C@H]1c1ccc(F)cc1 409118032 SBEAWZHUBGTMGA-LCPUNJGISA-N 477.517 2.568 0 40 JFAB CCOC(=O)c1cccc(NC(=O)CSc2nnc(CNC(=O)c3cccc(C)c3)n2C)c1 409150598 CVOOXUUYQFAKOJ-UHFFFAOYSA-N 467.551 2.961 0 40 JFAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)C=CC3=O)c2)cc1 409227424 YJSVILOLRDHQSV-UHFFFAOYSA-N 450.447 2.868 0 40 JFAB COC(=O)c1ccccc1S(=O)(=O)N(Cc1cc2cc(C)ccc2[nH]c1=O)C[C@H]1CCCO1 913994 DOWLZOSOZIHKRZ-LJQANCHMSA-N 470.547 2.993 0 40 JFAB COc1cc(NC(=O)N2CCN(C)CC2)ccc1-c1ccc(NC(=O)N2CCN(C)CC2)cc1OC 4791924 GXWLZMHIFUUPDV-UHFFFAOYSA-N 496.612 2.929 0 40 JFAB C[C@@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)C1=O 8894303 WTTQZPVAJJTBFJ-FNZWTVRRSA-N 491.569 2.827 0 40 JFAB Cn1c(=O)c2c(nc(OCc3ccc4c(c3)OCO4)n2Cc2ccc(Br)cc2)n(C)c1=O 8926355 RRLWJZOWGPLXAL-UHFFFAOYSA-N 499.321 2.552 0 40 JFAB Cc1sc2nc(SCC(=O)N[C@H]3CCS(=O)(=O)C3)n(Cc3ccccc3)c(=O)c2c1C 9003949 AWCQKZWMWFNOLM-INIZCTEOSA-N 477.633 2.519 0 40 JFAB Cc1ccc(-c2csc3ncn(CC(=O)N4Cc5ccccc5C[C@@H]4C(N)=O)c(=O)c23)cc1 9217115 RGHOMUNYCGBRGZ-HXUWFJFHSA-N 458.543 2.872 0 40 JFAB Cc1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccc4c(c3)OCO4)n2C)c1C 9260590 TVKSBFZDAJMICI-UHFFFAOYSA-N 453.524 2.821 0 40 JFAB Cc1nn([C@@H](C)C(=O)N2CCN(c3ccccc3)CC2)c(C)c1S(=O)(=O)N(C)Cc1ccco1 9367643 VEFNKILPMOLWIR-FQEVSTJZSA-N 485.610 2.823 0 40 JFAB Cc1noc(C)c1CSCC(=O)OCC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 9493729 IWMBFMGMQTWJFB-UHFFFAOYSA-N 481.596 2.881 0 40 JFAB O=C(Nc1ccccc1)N1CCC(C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)CC1 9517100 NFVYNXIPJAXOLU-UHFFFAOYSA-N 470.595 2.605 0 40 JFAB COc1ccccc1OCC(=O)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccc(F)c(C)c1 9569152 FYRHSTUXTIRHJR-UHFFFAOYSA-N 478.542 2.561 0 40 JFAB CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)CCN2C(=O)NC3(CCCC3)C2=O)cc1 9613577 SRQAGQATROJUFE-UHFFFAOYSA-N 476.599 2.833 0 40 JFAB Cc1occc1-c1nnc(SCC(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)n1C 9953305 IAHTUVGZKUIRIR-KRWDZBQOSA-N 460.581 2.692 0 40 JFAB O=C(CN(Cc1ccco1)C(=O)CN1CSCC1=O)Nc1ccccc1Br 9984789 ZNIDKYWHPVMZCE-UHFFFAOYSA-N 452.330 2.542 0 40 JFAB CCN(CC)CCN(C(=O)CN1C(=O)c2ccccc2C1=O)c1nc2cc3c(cc2s1)OCO3 10066864 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CWCAUTHBAZRLGN-JOCHJYFZSA-N 463.559 2.526 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(N4CCOCC4)cc3)CC2)cc1 15505112 BCUIAEQLFCWJFA-UHFFFAOYSA-N 459.568 2.571 0 40 JFAB O=C1CC2(CCN(C(=O)N[C@@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)CC2)Oc2ccccc21 16689639 HNERDRMPJHQPJW-QGZVFWFLSA-N 477.517 2.773 0 40 JFAB CCN1CCN([C@H](c2cc3cc(C)cc(C)c3[nH]c2=O)c2nnnn2Cc2ccc(OC)cc2)CC1 19941668 BYRRXDDTXZWTRA-RUZDIDTESA-N 487.608 2.915 0 40 JFAB CC(C)(C)N1C(=O)[C@@H]2[C@@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O 20566793 RBNLYMOUHXHXMX-FLFXDLLNSA-N 498.377 2.916 0 40 JFAB COc1ccc(CCn2c(C)cc(C(=O)CN3CCN(CC(=O)N4CCCC4)CC3)c2C)cc1OC 21583076 RPPQQEZOUISKRR-UHFFFAOYSA-N 496.652 2.788 0 40 JFAB CCOC(=O)c1ccc(N2C(=O)C[C@@H](Sc3ccc(NC(=O)/C=C/C(=O)O)cc3)C2=O)cc1 22704139 URLGQOUUPUJCNM-IENJSVCTSA-N 468.487 2.867 0 40 JFAB CCN(CC)C1=NC(=O)[C@@H](CC(=O)Nc2cccc(C(=O)Nc3ccc4c(c3)NC(=O)CO4)c2)S1 23722309 BCADDBSMIMSMTP-LJQANCHMSA-N 495.561 2.938 0 40 JFAB NS(=O)(=O)c1cc(C(=O)OCc2nnc(-c3ccc(Br)s3)o2)cs1 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RQRJBJWEYRLGTE-UHFFFAOYSA-N 451.976 2.901 0 40 JFAB CCc1ccc([C@H]2NC(=O)NC(CN3CCN(c4ccccc4OC)CC3)=C2C(=O)OC)cc1 57415224 LPSUHEYDSJVMET-XMMPIXPASA-N 464.566 2.861 0 40 JFAB CNC(=O)c1ccn(-c2ccc(NC(=O)c3ccc(F)c(S(=O)(=O)N4CCCCC4)c3)cc2)n1 62592004 OPMLIALSUPYOOI-UHFFFAOYSA-N 485.541 2.798 0 40 JFAB CCCCc1ccc(NC(=O)Cn2cnc3nc(N4CCN(CC)CC4)sc3c2=O)cc1 67225977 LHZGGRXVNRQVMB-UHFFFAOYSA-N 454.600 2.976 0 40 JFAB COc1cc(/C=C2/N=C(c3ccc(Cl)cc3)OC2=O)ccc1OCC(=O)N1CCOCC1 97987535 LYMWKRTYGCLRTO-LDADJPATSA-N 456.882 2.931 0 40 JFAB CC(=O)OC(OC(C)=O)[C@@]12C=C[C@H](O1)[C@H]1C(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C(=O)[C@@H]12 100187780 XVLQOVRSYDPPQA-HRLGVUPISA-N 473.787 2.624 0 40 JFAB CC(=O)O[C@@]12C[C@@H]3[C@@H]([C@@H]1C(C)=NN2C(=O)C(=O)N1N=C(C)[C@H]2[C@@H]4[C@@H](C[C@]21OC(C)=O)C4(C)C)C3(C)C 100568661 KGCLMHWKCYITGG-WOFDMBNUSA-N 498.580 2.526 0 40 JFAB COC(=O)Cn1/c(=N/C(=O)c2ccc(Br)cc2)sc2cc(S(C)(=O)=O)ccc21 100876536 NMHDYGVEPTVORV-ZZEZOPTASA-N 483.365 2.783 0 40 JFAB CCc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC)S(C)(=O)=O)cc1 222559990 QSFPETVOHOWESR-INIZCTEOSA-N 466.003 2.832 0 40 JFAB CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 222796966 RYJWPTUDRJDFRY-INIZCTEOSA-N 482.002 2.586 0 40 JFAB COc1cccc(CN(C(=O)CN(c2ccc(F)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)c1 223037235 HWZJAIIYQNSZMS-KRWDZBQOSA-N 493.601 2.932 0 40 JFAB CC1CCN(CCCNS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)CC1 223161314 PPVHMLZIAKAKTP-UHFFFAOYSA-N 458.009 2.844 0 40 JFAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1ccc(OC)c(OC)c1OC 223545637 JCARROSYSNMCHL-SFHVURJKSA-N 466.556 2.582 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 223563542 XDASFUJWPAKYGE-QGZVFWFLSA-N 466.003 2.968 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 223716224 AGGBFZHITTUCAJ-KRWDZBQOSA-N 466.003 2.822 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C 224733770 DICKEOQFUZSMBQ-LJQANCHMSA-N 492.617 2.690 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 225195757 ULEMCVXKBGVNKG-CQSZACIVSA-N 472.394 2.923 0 40 JFAB COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2C)ccc1NS(C)(=O)=O 225432247 MEANDRFYLAGZCQ-PMACEKPBSA-N 457.581 2.977 0 40 JFAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C 225715666 WBBNEYHUQIKUFH-OAQYLSRUSA-N 492.617 2.771 0 40 JFAB S=C(NCc1ccc2c(c1)OCCO2)Nc1nc(N2CCCCC2)cc(N2CCOCC2)n1 226014401 FQISTKCTHMRUIA-UHFFFAOYSA-N 470.599 2.561 0 40 JFAB Cn1cc(-c2cc(C(=O)N3CCC[C@@]4(CC3)CN(Cc3ccccc3)C(=O)CO4)ccn2)cn1 257253838 KALBFANTVFCQAV-AREMUKBSSA-N 459.550 2.906 0 40 JFAB Cc1cc(N2CCC[C@@](O)(CN(C)C(=O)c3ccc(OCCN4CCCCC4)cc3)C2)ncn1 257275180 NOGMHRSJGZXWAH-AREMUKBSSA-N 467.614 2.753 0 40 JFAB CCCCNS(=O)(=O)c1ccc(OCC(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)cc1 408588507 CZVZZBFMFYQERB-UHFFFAOYSA-N 480.539 2.586 0 40 JFAB COC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2)cc1 408665846 QLAJOSADHANDLJ-WWLNLUSPSA-N 474.469 2.580 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1C(=O)N1CCCCC1 408693475 WDNNBBNHXMLZBY-UHFFFAOYSA-N 457.596 2.828 0 40 JFAB CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(OC)cc4)c(=O)n32)cc1OCC 408933709 KGBDICHWCCFGJT-UWYGHVLSSA-N 494.569 2.824 0 40 JFAB CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccncc4)c(=O)n32)cc1 409031269 AFQZFKUVIBFCEV-FGGAIWKESA-N 463.559 2.981 0 40 JFAB CCOC(=O)CNC(=O)CSc1nnc(-c2cccc(OC)c2)n1-c1ccc(OC)cc1 2453630 BBAPSHQJUVCBJP-UHFFFAOYSA-N 456.524 2.723 0 40 JFAB O=C1COc2ccc(C(=O)COC(=O)CCc3ccc(S(=O)(=O)N4CCCCC4)cc3)cc2N1 3233104 XESBXKHNKBHPLG-UHFFFAOYSA-N 486.546 2.551 0 40 JFAB O=C(OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccc2[nH]c3c(c2c1)CCCC3 3408505 RUVOLTKVEGVESV-UHFFFAOYSA-N 481.574 2.737 0 40 JFAB COC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)c1ccc(N(C)C=O)cc1 8637656 XMVGOROXGZNDRK-NRFANRHFSA-N 455.511 2.647 0 40 JFAB NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1 8708372 YYFARJBQQKFAHR-NRFANRHFSA-N 483.977 2.871 0 40 JFAB CC(=O)c1ccc(OC[C@H](O)CN2C(=O)N[C@@](C)(c3ccccc3Br)C2=O)cc1 8724103 SDIJCIPAHPPKHT-VFNWGFHPSA-N 461.312 2.859 0 40 JFAB CCOC(=O)c1cccc(NC(=O)[C@@H]2[C@@H]3C(=O)N4[C@@H]([C@H](C)C(=O)C[C@@H]4c4ccco4)[C@]34C=C[C@H]2O4)c1 8764747 NSUJNRIEBKWESB-STCARQLVSA-N 490.512 2.896 0 40 JFAB COc1ccccc1N1CCN2c3cc(Cl)ccc3CC3(C(=O)N(C)C(=O)N(C)C3=O)[C@H]2C1 8773679 SGQDEPGMQGHRPL-HXUWFJFHSA-N 468.941 2.637 0 40 JFAB COc1cc(/C=C/C(=O)NC[C@H]2CN(c3ccc4c(c3)OCO4)C(=O)O2)cc(OC)c1OC 9120973 HHFWWAIQYFEALY-RRGWEWPQSA-N 456.451 2.596 0 40 JFAB CN(C)CCN1C(=O)[C@H]2[C@H]3C[C@@H]([C@H]2C1=O)[C@@H]1C(c2ccc(OCc4ccccc4)cc2)=NO[C@H]31 9187413 DLAVRKXNNVLZCB-SYQKRSDNSA-N 459.546 2.797 0 40 JFAB Cn1c(=O)n(C)c2cc(NC(=O)CN(c3cc(C(F)(F)F)ccc3Cl)S(C)(=O)=O)ccc21 9227484 CSMSTBQIJKONCP-UHFFFAOYSA-N 490.891 2.954 0 40 JFAB O=C1Nc2ccccc2[C@]12N=C(N1CCCc3ccccc31)N=c1nc3c(n12)=Nc1ccccc1-3 9291128 SHAOITQCORPRFU-HHHXNRCGSA-N 457.497 2.910 0 40 JFAB CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)Nc2ccccc2OC)c2ccccc21 9519574 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GCLMQNLTBKEQQR-DEOSSOPVSA-N 489.561 2.840 0 40 JFAB COc1ccc(C(=O)N2CCN(Cc3nc(=O)c4c5c(sc4[nH]3)CCCC5)CC2)c(OC)c1 12987075 SWKCZFKKIVMPAT-UHFFFAOYSA-N 468.579 2.839 0 40 JFAB C[C@@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)N(C)Cc1cccc(Cl)c1 13058374 LUMVSMSHTBPVGF-INIZCTEOSA-N 451.976 2.820 0 40 JFAB CCOC(=O)C1=C(COC(=O)c2ccccc2OCC(=O)Nc2ccccc2F)NC(=O)N[C@@H]1CC 13068833 YHWCFQNNMLCKND-QGZVFWFLSA-N 499.495 2.909 0 40 JFAB COc1cc(/C=C/C(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc2c1OCCO2 13128603 WQEVSFDDLPUXBR-FPYGCLRLSA-N 476.526 2.542 0 40 JFAB CCCCCCN1C(=O)NC(=O)[C@@]2(Cc3c(nc4ccccn4c3=O)N3CCCCC[C@@H]32)C1=O 13577009 AYIYBNPVJBPLDS-CJAUYULYSA-N 465.554 2.645 0 40 JFAB COc1ccc([C@@H]2CCCN2C(=O)CNC(=O)c2ccc(N3CCCC3=O)cc2)c(OC)c1 14235241 BQORIRIHCXTHDW-NRFANRHFSA-N 451.523 2.924 0 40 JFAB CC(C)CN(C(=O)CN(C)Cc1ccccc1Br)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 14240257 HNRWDHDKYWTFHT-UHFFFAOYSA-N 494.434 2.658 0 40 JFAB CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1 15126733 XYWGVSDXUWMPTK-UHFFFAOYSA-N 459.597 2.870 0 40 JFAB COc1ccc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1S(=O)(=O)N(C)C 15949917 WBHAZNDNAAXJIQ-UHFFFAOYSA-N 451.976 2.870 0 40 JFAB CC(=O)c1ccc(NC(=O)CSc2ncc(CO)n2CC(=O)NCc2ccccc2)cc1 16890738 MUXVANGPWDHNKL-UHFFFAOYSA-N 452.536 2.625 0 40 JFAB COc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(OC)cc3)c(O)n2)cc1 16954055 AKGBBJNTSMRCRX-UHFFFAOYSA-N 461.521 2.763 0 40 JFAB CCOc1ccc(Br)cc1S(=O)(=O)N1CCN(c2nc(C)cc(N(C)C)n2)CC1 17315593 UNJCBYHSUQUBQF-UHFFFAOYSA-N 484.420 2.523 0 40 JFAB C[C@H](NC(=O)CSc1nnc(Cc2cccs2)n1C1CC1)c1ccc(S(N)(=O)=O)cc1 19424243 CWGNRMLYMNBEMI-ZDUSSCGKSA-N 477.637 2.882 0 40 JFAB COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCCN4CCOCC4)CC(=O)N32)cc1 20609798 JPTZDHXRMSBSBJ-IGKIAQTJSA-N 488.588 2.584 0 40 JFAB biogenic CCOc1ccc(S(=O)(=O)NCCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 22227899 GZOMJKXRIHAFKV-UHFFFAOYSA-N 452.598 2.781 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(OC)ccc1C 22230248 XFKMTXKWFZTJNX-SFHVURJKSA-N 492.550 2.599 0 40 JFAB Cc1ccc(N2C(=O)C[C@H](N3CCN([C@@H]4CC(=O)N(c5ccc(C)cc5C)C4=O)CC3)C2=O)c(C)c1 22780712 SEMVNBKKJFGHGB-PSWAGMNNSA-N 488.588 2.502 0 40 JFAB CCCCN(C(=O)[C@H]1CCCN(C(=O)c2cccs2)C1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 23022327 CUXMUAZPULRWFR-INIZCTEOSA-N 475.615 2.522 0 40 JFAB C[C@H](NS(=O)(=O)c1cccc(Cl)c1)C(=O)Nc1ccccc1C(=O)NCC(F)(F)F 27403611 QXCAAMANXXVVEG-NSHDSACASA-N 463.865 2.938 0 40 JFAB Cc1cc(NC(=O)[C@@H]2[C@H]3C(=O)N(Cc4ccccc4F)[C@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@]2(C)O4)no1 33939906 UGZBXOLTQWMBEM-SJQPQTGYSA-N 496.539 2.716 0 40 JFAB COC(=O)C1=C(NCCc2ccc(OC)c(OC)c2)C[C@](C)(O)[C@@H](C(=O)OC)[C@H]1c1ccccc1 36553467 CHCBNBXOVYBRHA-LLGBQNBKSA-N 483.561 2.991 0 40 JFAB O=C(c1ccc(CS(=O)(=O)N2CCCCC2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 38754115 YUUCBYNEAKIBBS-UHFFFAOYSA-N 485.606 2.689 0 40 JFAB COc1ccc(N(CC(=O)Nc2ccc(NC(C)=O)cc2)S(=O)(=O)c2cccnc2)cc1 38879284 QFUHNHRQZYCKSF-UHFFFAOYSA-N 454.508 2.883 0 40 JFAB O=C(CCS(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 40159875 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475.611 2.713 0 40 JFAB O=C(NC[C@H]1COc2ccccc2O1)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 225265227 OKPZBFZEBLCFON-RTWAWAEBSA-N 458.580 2.617 0 40 JFAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 225506352 ZUPWGULGYDBOJU-XMMPIXPASA-N 497.592 2.978 0 40 JFAB Cc1cc(C)n(CC(=O)N2CCC3(CC2)C[C@H](Cc2ccccc2)N(CC(C)C)C3=O)c(=O)n1 257291617 QHWHSSJEXQFVET-QHCPKHFHSA-N 464.610 2.969 0 40 JFAB COc1ccc(S(=O)(=O)Nc2ccccc2Br)cc1C(=O)N1CCOCC1 408693511 YDFFSAZRUAOAJR-UHFFFAOYSA-N 455.330 2.731 0 40 JFAB COC(=O)C1=C(C)N=c2s/c(=C\c3cccc(O)c3)c(=O)n2[C@H]1c1cc(Cl)ccc1OC 408944633 NAWSXFKFNYGBRJ-JYWRCUDFSA-N 470.934 2.776 0 40 JFAB CCOc1ccccc1OC[C@@H](O)CN(C)Cc1ccc(OCCN2CCOCC2)c(OC)c1 585272382 KINNRKZGEWPQQB-QFIPXVFZSA-N 474.598 2.677 0 40 JFAB O=C(c1ccccc1)N1C[C@@H]2COCCN2C2(C1)CN(C(=O)c1ccc(C(F)(F)F)cc1)C2 604381930 VTTRANWFFNNZTA-HXUWFJFHSA-N 459.468 2.757 0 40 JFAB biogenic,in-vitro Cc1ncc(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@@H](C(C)C)NC(=O)C2)cn1 643559157 OGRUATSCMVQABT-FQEVSTJZSA-N 487.988 2.624 0 40 JFAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@H]2C(=O)O 3830843 UIOFUWFRIANQPC-CKEIUWERSA-N 453.879 2.688 0 40 JFAB biogenic,in-vitro Cc1ccc(C(=O)CCC(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1 8929638 PRTBUKKLMOJVDW-UHFFFAOYSA-N 486.590 2.651 0 40 JFAB COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)cc1S(=O)(=O)N1CCCCCC1 8938862 HMWZNDLNPOFFKZ-UHFFFAOYSA-N 495.623 2.763 0 40 JFAB Cc1sc2ncn(CC(=O)Nc3cccc(S(N)(=O)=O)c3)c(=O)c2c1-c1ccccc1 9119891 KJCZWLTWMTYGME-UHFFFAOYSA-N 454.533 2.720 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)CN2C(=O)COc3ccccc32)c1 9223472 UDSJNDRUMGMXOE-UHFFFAOYSA-N 486.594 2.681 0 40 JFAB COc1ccc(C(=O)Nc2cccc(C(=O)NC3CC3)c2)cc1S(=O)(=O)NCCc1ccccn1 9377530 RWHPCPPGJKDRML-UHFFFAOYSA-N 494.573 2.756 0 40 JFAB CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)c1cc(S(C)(=O)=O)ccc1Cl 9390109 BEYBWQIEQOMBFQ-UHFFFAOYSA-N 450.900 2.664 0 40 JFAB O=C(CSc1nnnn1Cc1cccs1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 9516002 SHJSBUKGZBEFFD-UHFFFAOYSA-N 463.610 2.933 0 40 JFAB CCN(CC(=O)NCc1ccc(F)cc1)C(=O)Cn1cnc2sc3c(c2c1=O)CCCC3 9588452 SIGDCHQJXGLSIP-UHFFFAOYSA-N 456.543 2.641 0 40 JFAB Cn1c(COc2ccc(Cl)cc2)nnc1SCCN1C(=O)c2ccccc2S1(=O)=O 9634637 QAKHNWWZYLBZPA-UHFFFAOYSA-N 464.956 2.984 0 40 JFAB COc1ccc(CC[C@]2(C)NC(=O)N(CC(=O)N3c4ccccc4NC(=O)C[C@H]3C)C2=O)cc1 9669562 BWLWOFXSOWJTKH-CPJLOUKISA-N 464.522 2.702 0 40 JFAB O=C(NCC[C@@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1)C(=O)NCc1cccs1 9747594 OXXAFGPBFCVPTN-INIZCTEOSA-N 470.016 2.767 0 40 JFAB CCOc1ccc(-n2nnc3c(N4CCN(C(=O)c5cc(=O)c6ccccc6o5)CC4)ncnc32)cc1 9851621 YYYLDDMCVODLSW-UHFFFAOYSA-N 497.515 2.678 0 40 JFAB CC(C)NS(=O)(=O)c1ccc(C(=O)NCC(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)cc1 9995252 CLIZDTBSRURMSN-UHFFFAOYSA-N 473.551 2.783 0 40 JFAB COC(=O)C1=C(C(=O)c2ccc(OC)cc2)[C@H](c2ccc(Br)cc2)n2nnnc2N1 10231886 SBIUVXOKGOUZEZ-KRWDZBQOSA-N 470.283 2.769 0 40 JFAB COc1ccc(-c2cc(C(=O)NC[C@@H](c3ccccc3)N(C)C)nn2[C@H]2CCS(=O)(=O)C2)cc1 11903887 DCQSLSLFLHEAHN-RDPSFJRHSA-N 482.606 2.951 0 40 JFAB Cc1cc(N2CCCC2)ccc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 12556220 TZBIDYHQRZTBPK-UHFFFAOYSA-N 460.575 2.679 0 40 JFAB O=C(CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)N1CCC(c2ccccc2)=N1 12568398 WBUDNZPWEDBXIC-UHFFFAOYSA-N 462.575 2.783 0 40 JFAB Cc1nn(-c2ccccc2)c(C)c1CN[C@@H](C)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 12758364 DFJTXXNTHGRZKM-IBGZPJMESA-N 497.621 2.627 0 40 JFAB CC[C@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)NCCc2ccc(OC)c(OC)c2)C1=O 12817099 MJDZZCDTUXCMBL-HSZRJFAPSA-N 459.930 2.873 0 40 JFAB COc1ccc(NC(=O)CSC(=S)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)c(OC)c1 13572317 FEICQDUVRZUCRI-LSDHHAIUSA-N 459.593 2.941 0 40 JFAB CC[C@@H](C(=O)Nc1ccccc1C(=O)NCCOC)N(c1cccc(Cl)c1)S(C)(=O)=O 13686041 GXMMLDWDCWXKPT-IBGZPJMESA-N 467.975 2.900 0 40 JFAB O=C(COc1ccc2ccccc2c1)Nc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1 14021366 VOKFOMVXEQZDSJ-UHFFFAOYSA-N 483.590 2.858 0 40 JFAB CCS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCC(C)C)c1ccc2c(c1)OCCO2 14396178 PDKNXVOZSCSIOH-UHFFFAOYSA-N 475.567 2.638 0 40 JFAB CCN(CC(=O)N1CCN(c2ccccc2)CC1)S(=O)(=O)c1ccc(Br)cc1 16678344 RRGLMZPFTZPFLM-UHFFFAOYSA-N 466.401 2.809 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3cccc(C(F)(F)F)c3)CC2)cc1OC 18130180 HCSQDINGISMBRL-UHFFFAOYSA-N 472.485 2.798 0 40 JFAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(C(N)=O)cc2)cc1C 20008993 NGHQFVXMWUDCTG-OAQYLSRUSA-N 467.547 2.631 0 40 JFAB CC1CCN(S(=O)(=O)c2ccc(C(=O)NCC3(N4CCOCC4)CCCCC3)cc2)CC1 22130604 PXTBEGPGCCSJSA-UHFFFAOYSA-N 463.644 2.872 0 40 JFAB CC(=O)Nc1cccc(-n2nnnc2SCc2cc(=O)n3c4c(sc3n2)CCCC4)c1 23073282 YJLLPUWXPIHHTB-UHFFFAOYSA-N 453.553 2.861 0 40 JFAB CCC(=O)Nc1cccc(NCC(=O)Nc2sc(C(N)=O)c(C)c2C(=O)OCCOC)c1C 23145830 YWECLXALQSPAFT-UHFFFAOYSA-N 476.555 2.666 0 40 JFAB Cc1ccc(C)c(-n2nnnc2SCC(=O)N2CCN(CCOc3ccccc3)CC2)c1 23881983 AWOBBRICKQJWAP-UHFFFAOYSA-N 452.584 2.594 0 40 JFAB COc1ccc(NC(=O)CN(C)C(=O)[C@H](C)NS(=O)(=O)c2c(C)c(C)cc(C)c2C)cc1 24814976 YVTDYKDJTVPASH-SFHVURJKSA-N 461.584 2.693 0 40 JFAB Cn1c(=O)n(C)c2cc(NC(=O)[C@@H]3CN(S(=O)(=O)Cc4ccccc4)c4ccccc4O3)ccc21 26113341 ZHQIEDVIGJZAQK-QHCPKHFHSA-N 492.557 2.613 0 40 JFAB Cc1sc2nc(CN3CCOCC3)nc(Sc3nnc(CN4CCCC4=O)o3)c2c1C 32534004 BXTXXYHXCIZIDA-UHFFFAOYSA-N 460.585 2.797 0 40 JFAB Cc1nc(SCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1 32738745 MKMBJTHIFVEXLX-UHFFFAOYSA-N 498.634 2.924 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCN(CC(=O)c2cc(C)n(Cc3ccccc3)c2C)CC1 35392822 LBTQRCPJFDACPB-UHFFFAOYSA-N 470.595 2.947 0 40 JFAB CCc1ccccc1NC(=O)CN1CCN(C(=O)CNC(=O)Cc2cccc3ccccc23)CC1 35414028 ODRHCVMCIFFDCH-UHFFFAOYSA-N 472.589 2.844 0 40 JFAB Cc1cc(N2CCN([C@H](C)C(=O)Nc3sc4c(c3C(N)=O)CCC4)CC2)nc(C(C)C)n1 36382481 RAARUZJSZFLFSN-OAHLLOKOSA-N 456.616 2.707 0 40 JFAB CC(C)CN1CCCC[C@H]1C(=O)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 40158148 JYFYLCNYYDTVES-HNNXBMFYSA-N 478.478 2.854 0 40 JFAB COc1cccc(CNC(=O)C(=O)NC[C@@H](c2ccco2)N2CCN(c3ccccc3)CC2)c1 56945259 QEBHBXLVKVEKOZ-QHCPKHFHSA-N 462.550 2.584 0 40 JFAB O=C(Cn1nc2c(-c3nc(-c4ccccc4)no3)cccn2c1=O)NCCCc1ccccc1 57504002 BLXPNBNLUHRONZ-UHFFFAOYSA-N 454.490 2.962 0 40 JFAB CCOC(=O)N1CCN(C(=O)[C@@H]2c3ccccc3C(=O)N(C)[C@@H]2c2ccc3c(c2)OCO3)CC1 95480074 HNQHVWQOONRYST-FGZHOGPDSA-N 465.506 2.627 0 40 JFAB Cn1c(=O)c(=O)n(C)c2cc(N3CCCCC3)c(NS(=O)(=O)c3ccc(Cl)s3)cc21 101096690 FVUOQVLQRQPACO-UHFFFAOYSA-N 468.988 2.743 0 40 JFAB CC(=O)c1ccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4cccc(Br)c4)C(=O)[C@H]32)cc1 102000290 YKBYLLJCTOVQHU-ROUUACIJSA-N 470.283 2.584 0 40 JFAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 222641811 UZISZTHVZCEDHR-QGZVFWFLSA-N 463.575 2.924 0 40 JFAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)NCc3nc(-c4ccccc4C)no3)s2)c1 222706505 ZRPOVVUYOPXFHL-UHFFFAOYSA-N 470.536 2.936 0 40 JFAB C[C@H](NC(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O)c1ccc2c(c1)OCCO2 222729884 GMFGHXDYSNCLBQ-INIZCTEOSA-N 476.551 2.653 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 223074973 XCVZIEZFEHCHHT-OAQYLSRUSA-N 459.612 2.931 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 223412187 FMSLCYMHYGXSOF-NRFANRHFSA-N 493.601 2.934 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1 224418854 ASTHTSZHSUBGJE-UHFFFAOYSA-N 452.598 2.835 0 40 JFAB CNS(=O)(=O)c1ccc(C)c(NC(=O)C2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)c1 225924940 JWSSFVZNWHZBQW-UHFFFAOYSA-N 479.624 2.559 0 40 JFAB CC(C)(C)N1C(=O)[C@H]2[C@H](C1=O)[C@]1(N[C@H]2[C@H](O)c2ccc(Cl)cc2)C(=O)Nc2ccccc21 248206658 BFNZVVRVIRCIOX-LDAQIHBESA-N 453.926 2.593 0 40 JFAB COc1ccc([C@H]2CN(C(C)=O)[C@@H]3CCN(CC(=O)Nc4ccc5c(c4)OCCO5)C[C@H]23)cc1 257292045 QJSMWJCLYWZCMN-DNVJHFABSA-N 465.550 2.741 0 40 JFAB Cc1nccn1Cc1cccc(C(=O)N2CC[C@@](O)(CN3CCN(c4ccccc4)CC3)C2)c1 257317591 VKKPXIIRWVLYOR-HHHXNRCGSA-N 459.594 2.639 0 40 JFAB Cc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NC[C@H]4CCCO4)CC3=O)cc2)cc1C 408615820 SNJZEMBNCYBQML-WMZHIEFXSA-N 465.550 2.969 0 40 JFAB O=C(COC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1ccc(F)cc1 408659332 JHSOOQICULWLAX-AVDACDSBSA-N 462.477 2.726 0 40 JFAB COC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc2)cc1 408663480 PTRSOXIWBPVSLV-BGYRXZFFSA-N 462.458 2.724 0 40 JFAB O=C1CC2(CCN(S(=O)(=O)c3cc(F)cc(F)c3)CC2)n2nccc2N1Cc1ccncc1 1772596537 QIIYNJNVANZHEC-UHFFFAOYSA-N 473.505 2.673 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1 678372 DIDUBECVQDPBOQ-CNSVBDKNSA-N 450.516 2.513 0 40 JFAB CN1C(=O)N(C)[C@]2(c3ccccc3)Nn3c(s/c(=C\c4ccccc4)c3=O)=N[C@]12c1ccccc1 1093953 GYXFTTSHYSNUQB-RMSHFDTKSA-N 481.581 2.619 0 40 JFAB C[C@H](Oc1ccc2c3c(c(=O)oc2c1)CCCC3)C(=O)NCC(=O)N1CC[C@]2(O)CCCC[C@@H]2C1 2108493 KQQXTKGPLZUWRC-HQWTYURQSA-N 482.577 2.709 0 40 JFAB biogenic O=C(N[C@H](NC(=S)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl)c1ccco1 2129712 LTFFBQGQKWZKLL-NVGCLXPQSA-N 489.812 2.861 0 40 JFAB CC(=O)N[C@H](CC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)c1ccccc1 8705038 VEYZQECZYAXBDI-MRXNPFEDSA-N 455.989 2.502 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1nnc(C)n1C1CC1 8882845 WVAZKBPIHNTIJE-UHFFFAOYSA-N 465.601 2.835 0 40 JFAB CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1 8918375 YOZVYYDLDDYBLR-YYWHXJBOSA-N 489.613 2.977 0 40 JFAB biogenic COc1cc(C(=O)Nc2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc(Cl)c1OC 8938868 ZIDPKFJSMARHJG-UHFFFAOYSA-N 458.895 2.770 0 40 JFAB COc1ccc([C@H]2CC(=O)N(CC(=O)N3CCCCC3)c3ccccc3S2(=O)=O)cc1OC 9416671 UTPURFLQFOMAKD-JOCHJYFZSA-N 472.563 2.968 0 40 JFAB Cc1c(C)c(C)c(S(=O)(=O)NCCC(=O)OCc2cc(=O)n3ccsc3n2)c(C)c1C 10070978 SFSVLLLPTVXTPL-UHFFFAOYSA-N 463.581 2.710 0 40 JFAB CN(C)C(=O)c1ccc(NC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc1 11222370 DWZKQHSIQFVXND-UHFFFAOYSA-N 461.448 2.700 0 40 JFAB Cc1nc2c(c(C)nn2C)c(C)c1CCC(=O)NCc1ccc(CS(=O)(=O)NC(C)C)cc1 11366077 PMXXSIUYXRVUPO-UHFFFAOYSA-N 471.627 2.970 0 40 JFAB COc1cc(N2C(=O)[C@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc(OC)c1OC 12418776 VVTHMNLMKPXMCH-SBSRMGESSA-N 497.935 2.797 0 40 JFAB C[C@@H](OC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NCc1ccco1 12618238 KADVESHCJRIQKV-OAHLLOKOSA-N 486.502 2.713 0 40 JFAB CCOc1ccccc1N1CCN(CC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)CC1 12810637 MVQKKRLWOMPIKI-UHFFFAOYSA-N 481.018 2.750 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2Cc3ccccc3C[C@@H]2C(=O)N2CCCC2)cc1 12890300 CVSFLIBJLKEFBS-XMMPIXPASA-N 498.649 2.705 0 40 JFAB CCN(Cc1ccc2c(c1)OCCO2)C(=O)/C=C/c1ccc(OC)c(S(=O)(=O)N(C)C)c1 13101684 BGBRCKBFKWCLQB-DHZHZOJOSA-N 460.552 2.779 0 40 JFAB O=C(COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccco1)NC(=O)NC12CC3CC(CC(C3)C1)C2 13148407 YHCPMSDNHDORQX-RRKYIATISA-N 493.560 2.959 0 40 JFAB COc1cccc(CNC(=O)c2cc(C3CC3)nc3c2c(C)nn3[C@H]2CCS(=O)(=O)C2)c1 13164024 HZZHNXAHSXIFLP-KRWDZBQOSA-N 454.552 2.915 0 40 JFAB COCCn1nnnc1[C@H](c1cc(OC)ccc1OC)N1CCN(c2nc3ccccc3s2)CC1 13496408 LYXIEOVZPMVAPN-QFIPXVFZSA-N 495.609 2.858 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)CC(=O)Nc3ccc(F)cc3)CC2)c(C)c1 14239795 OITHPQLSYVQFKB-UHFFFAOYSA-N 461.559 2.940 0 40 JFAB Cc1c(C(=O)O[C@H](C)C(=O)N2CCN(Cc3ccccc3)CC2)sc2nc3n(c(=O)c12)CCC3 14253744 RNBOWJSDWBLURX-QGZVFWFLSA-N 480.590 2.602 0 40 JFAB O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 15931876 WHPHMWFMHBOREN-UHFFFAOYSA-N 466.346 2.982 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(C(=O)CCc3c(C)nn(-c4ccccc4)c3C)CC2)cc1 19597328 GEYWUNFYNIPQIB-UHFFFAOYSA-N 482.606 2.963 0 40 JFAB COc1ccc(NC(=O)CSc2nnc(CN(c3ccc(C)cc3)S(C)(=O)=O)n2C)cc1 19925940 SLOKWTNNWLGKDO-UHFFFAOYSA-N 475.596 2.829 0 40 JFAB S=C(NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCN(c2ccccn2)CC1)Nc1ccccc1 20503915 GBHALPHPQYOENW-QNWVGRARSA-N 450.656 2.901 0 40 JFAB biogenic,in-vitro O=C(NCc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 24608428 APIWYWOSBXNFKL-UHFFFAOYSA-N 450.944 2.927 0 40 JFAB COC(=O)c1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)NC(C)C)cc2)c(Br)s1 32588415 UBGMKIBKTAENDO-UHFFFAOYSA-N 497.414 2.785 0 40 JFAB Cc1cc(C)c(S(=O)(=O)N2CCN(CC(=O)NCc3ccccc3Cl)CC2)c(C)c1 32652430 MFZUIVAHRZXVSD-UHFFFAOYSA-N 450.004 2.888 0 40 JFAB COc1ccc(NC(=O)CN2C(=O)/C(=c3\sc4nc5ccccc5n4c3=O)c3ccccc32)cc1 33340260 JHGMLDDTPPSLME-FCQUAONHSA-N 482.521 2.821 0 40 JFAB COc1ccccc1NC(=O)Cn1nc2c(-c3nc(-c4cccc(F)c4)no3)cccn2c1=O 57504172 SHZWFBRXYUOQIF-UHFFFAOYSA-N 460.425 2.999 0 40 JFAB CN(C)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCN2CCOCC2)cc1 62637591 URZPIIVJKVQBJI-UHFFFAOYSA-N 481.622 2.916 0 40 JFAB COc1ccc(CNC(=O)Cn2nc3c(-c4nc(-c5cccc(F)c5)no4)cccn3c2=O)cc1 67219288 YIUDNXLIZJQVDJ-UHFFFAOYSA-N 474.452 2.677 0 40 JFAB O=C(CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 95541006 WMMMETIIFATSIN-UHFFFAOYSA-N 497.543 2.646 0 40 JFAB CCOC(=O)CN1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)O)c(OC)c2)C1=O 205696212 HBFFLWWTMUWNBS-WUXMJOGZSA-N 474.285 2.521 0 40 JFAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 222446934 ASDLQSWWGSXOSK-BDTNDASRSA-N 453.583 2.968 0 40 JFAB Cc1ccccc1N(CCCC(=O)NCc1ccccc1CN1CCCC1=O)S(C)(=O)=O 223164211 QZILLCWVHXQOQX-UHFFFAOYSA-N 457.596 2.980 0 40 JFAB CCOc1ccc(-c2noc(CNS(=O)(=O)c3ccc4c(c3)CCCN4C(C)=O)n2)cc1 223619495 DOYHQXPLMZHLRF-UHFFFAOYSA-N 456.524 2.913 0 40 JFAB CC(C)CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 224495632 BTHSHIGYYHLUFS-IBGZPJMESA-N 477.602 2.824 0 40 JFAB COc1cccc(CN(C(=O)CN(c2ccc(C)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1 225655337 TZCKLZRTDNZBHU-IBGZPJMESA-N 475.611 2.712 0 40 JFAB CC(C)(C)N1C(=O)[C@@H]2[C@H]([C@H](O)c3ccc(Cl)cc3)N[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O 248240740 OHOFGOANDVJBSY-RSNROMBLSA-N 471.916 2.732 0 40 JFAB CNC(=O)[C@H]1CN(Cc2ccccc2)CCN1CC(=O)NC(c1ccccc1)c1ccccc1 257201600 AIHDCEVQEBYJSM-RUZDIDTESA-N 456.590 2.825 0 40 JFAB Cn1cc(-c2cccc(C(=O)N3CCC[C@]4(CC3)CN(Cc3ccccc3)C(=O)CO4)n2)cn1 257207952 BKBIHWSOVORVID-SANMLTNESA-N 459.550 2.906 0 40 JFAB CN1CCN(C(=O)C[C@]2(COc3cccc(Cl)c3)CCCN(C(=O)CCn3ccnc3)C2)CC1 257228089 FSGGMVLKZAIAEK-RUZDIDTESA-N 488.032 2.779 0 40 JFAB COc1ccccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)c(Cl)c2)C1 408662086 WZNSZBAOHKJHGQ-CYBMUJFWSA-N 480.304 2.677 0 40 JFAB Cc1cc(NC(=O)COC(=O)CCN2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc(C)c1Br 408663803 OWZDJGJDSPGQTB-KODHJQJWSA-N 477.355 2.969 0 40 JFAB CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccc4c(c3)OCO4)c2=O)=N[C@@H]1c1ccc(OC)cc1 408730354 FVBZMKFFFJDRNA-ZRELAVNMSA-N 478.526 2.645 0 40 JFAB Cc1nn(-c2ccccc2)c2nc(C(=O)N3C[C@@H](C(=O)N4CCOCC4)Oc4ccccc43)ccc12 516448344 RYWASESFOZWAGG-DEOSSOPVSA-N 483.528 2.996 0 40 JFAB COc1cc([C@H]2C3=C(CN(C(C)=O)C3=O)Nc3cccc4c3c2cn4C)ccc1OCC(=O)O 604405386 ZXWCERGPPZORAY-JOCHJYFZSA-N 461.474 2.851 0 40 JFAB biogenic Nc1nonc1C(=O)NCCNCc1cc(Br)ccc1OCc1ccccc1F 2358934 VJTIFSGFGLTUDR-UHFFFAOYSA-N 464.295 2.652 0 40 JFAB CCOC(=O)C(=O)Nc1sc(C(=O)Nc2ccc(C(=O)OCC)cc2)c(C)c1C(=O)OC 6599904 WCVVFIPURXCVAJ-UHFFFAOYSA-N 462.480 2.774 0 40 JFAB CCn1c(SCc2cc(=O)n3cccc(C)c3n2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 8744768 HQNBREJLAXIWDQ-UHFFFAOYSA-N 499.618 2.686 0 40 JFAB COc1ccc(/C=C/C(=O)N[C@H](C(=O)OCCN2C(=O)c3ccccc3C2=O)C(C)C)cc1 8881316 FHJSVTJPYBRHPD-FLSMSTFGSA-N 450.491 2.689 0 40 JFAB Cc1cccc(-n2c(SCC(=O)N(C)C[C@@H]3COc4ccccc4O3)nnc2N2CCOCC2)c1 9338947 GPZRZBWLTRBROF-HXUWFJFHSA-N 495.605 2.803 0 40 JFAB O=C(COC(=O)CNC(=O)c1ccccc1F)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 9403851 ASIXBPDVVIPDMK-UHFFFAOYSA-N 483.418 2.593 0 40 JFAB O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2)C1)Nc1ccccc1Cl 9525893 MIFLVQMZWPFWPH-CYBMUJFWSA-N 450.278 2.669 0 40 JFAB C[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)c1ccc(-n2cncn2)cc1 9586827 VLYBPWWSZUSLDG-FUHWJXTLSA-N 457.531 2.685 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H](Cc3ccccc3)NC(=O)c3cccs3)CC2)cc1 9614031 GXWZZWLDISHADN-QFIPXVFZSA-N 497.642 2.931 0 40 JFAB CCCCn1c(CSc2nnc(-c3ccccc3F)n2N)nc2cc(S(N)(=O)=O)ccc21 9645996 XCLHJVLTXJVIJV-UHFFFAOYSA-N 475.575 2.888 0 40 JFAB O=C(NCC[C@@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(F)cc1F 9744170 VJFYRWGGUZLNPS-INIZCTEOSA-N 469.485 2.792 0 40 JFAB CCOc1ccc(CC(=O)N2CCN(c3ncnc4c3nnn4-c3cccc(F)c3)CC2)cc1 9849323 VZQYZDGZLSDWQS-UHFFFAOYSA-N 461.501 2.640 0 40 JFAB CCOC(=O)CNC(=O)CSc1nc2c(c(=O)n1-c1ccc(OC(F)(F)F)cc1)SCC2 12140596 IEELUWMKVBCDPR-UHFFFAOYSA-N 489.497 2.551 0 40 JFAB COC(=O)[C@]1(CCSC)N[C@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 12498295 QGEGYURRMPKSKK-UWHHFBIGSA-N 482.558 2.710 0 40 JFAB CCc1ccccc1Nc1nc(N)nc(COC(=O)[C@H]2CC(=O)N(CCc3ccccc3)C2)n1 12594164 UIRUZBTZQNJNBN-IBGZPJMESA-N 460.538 2.894 0 40 JFAB O=C(c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCC1)N1CCN(c2ccccn2)CC1 12597933 FDFRICSLSFLXAZ-UHFFFAOYSA-N 483.638 2.819 0 40 JFAB O=C(Cn1c(-c2cscn2)nc2ccccc21)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 12627575 IKTRYOPQMCRKIA-JOCHJYFZSA-N 489.557 2.671 0 40 JFAB CCCN(CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O)[C@@H]1CCS(=O)(=O)C1 12812394 YOWASORZFWMCOX-JOCHJYFZSA-N 469.607 2.619 0 40 JFAB COc1ccccc1NC(=O)N1CCC(NC(=O)[C@H](Cc2ccccc2C)NC(C)=O)CC1 13084908 XWXZFEDKNIDGSX-QFIPXVFZSA-N 452.555 2.864 0 40 JFAB CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(CN3C(=O)N[C@H](Cc4ccccc4)C3=O)CC2)cc1 13098362 KTLSENWQPCKBAK-AUSIDOKSSA-N 484.622 2.627 0 40 JFAB CC[C@H](C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O)N(c1ccc(F)cc1)S(C)(=O)=O 13715468 GJACJFJCPMZOKQ-LJQANCHMSA-N 460.531 2.807 0 40 JFAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)[C@@H]2CCCN(S(C)(=O)=O)C2)c1 14250578 JBRREUVXWUBXSH-QGZVFWFLSA-N 495.623 2.521 0 40 JFAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)O[C@@H](C)C(=O)Nc3sccc3C(N)=O)cc2)C1 15848834 CUZXEUJOUKUTJZ-ZNMIVQPWSA-N 493.607 2.698 0 40 JFAB Cc1cccc(N2CCN(C(=O)c3ccc(N4C(=O)[C@H](C)CS4(=O)=O)cc3Cl)CC2)c1 15858361 XMNXVQMGABBCBQ-MRXNPFEDSA-N 461.971 2.923 0 40 JFAB CN(C)c1ccc(C(c2c(O)[nH]c3ncccc3c2=O)c2c(O)[nH]c3ncccc3c2=O)cc1 16186446 CXMTYPTZZLZALD-UHFFFAOYSA-N 455.474 2.817 0 40 JFAB O=C(NC[C@H]1COc2ccccc2O1)c1ccc(C(=O)NC[C@H]2COc3ccccc3O2)cc1 16524988 LOUGWBHIBWYNAS-PMACEKPBSA-N 460.486 2.826 0 40 JFAB CCN(CC)CCN(CC(=O)N(C)Cc1ccccc1)C(=O)c1ccc(NS(C)(=O)=O)cc1 16678206 NPUWTVUPIVTWAS-UHFFFAOYSA-N 474.627 2.501 0 40 JFAB O=C1C[C@H](C(=O)Nc2ccc(Oc3ccccc3)cc2)NC(N2CCN(c3ccccn3)CC2)=N1 16957408 JCHFBHMGOVBPSP-JOCHJYFZSA-N 470.533 2.879 0 40 JFAB O=C(CNC[C@@H]1CCCO1)Nc1ccc(Oc2ccc(NC(=O)CNC[C@H]3CCCO3)cc2)cc1 17778820 HEYXRNRBXHSXGH-PSWAGMNNSA-N 482.581 2.893 0 40 JFAB COc1ccc([C@@H](CNC(=O)CCCN2C(=O)c3ccc(C)cc3C2=O)N2CCOCC2)cc1 18228031 CIEFMMZAVIOFPU-HSZRJFAPSA-N 465.550 2.570 0 40 JFAB COc1ccc(CN2C(=O)[C@@H]3[C@@H](C(C)C)N[C@@]4(C(=O)Nc5c(Cl)cccc54)[C@@H]3C2=O)cc1 20611098 AVFBUDDCGRBDQG-YBJWPOLQSA-N 453.926 2.925 0 40 JFAB biogenic O=C(O)[C@@H](c1c[nH]c2ccc(Cl)cc12)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 20726524 ADNACQYCWFLJAP-NHCUHLMSSA-N 455.898 2.931 0 40 JFAB COC(=O)CCCn1c(C)cc(C(=O)CSc2ccc(S(=O)(=O)N(C)C)cn2)c1C 22723099 YZHRGLDZUNAZDI-UHFFFAOYSA-N 453.586 2.678 0 40 JFAB COc1ccc(C(C)=O)c(OCC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c1 22744451 VWVYACSQRIYSAO-UHFFFAOYSA-N 482.558 2.963 0 40 JFAB COc1ccc2sc(N(CCN3CCOCC3)C(=O)c3ccccc3S(C)(=O)=O)nc2c1 22998370 ZHUMMMOXHGAQII-UHFFFAOYSA-N 475.592 2.687 0 40 JFAB CCCCN(C(=O)COC(=O)c1cc2ccccc2s1)c1c(N)n(CCC)c(=O)[nH]c1=O 23034049 JRAJVSJWSSNYHR-UHFFFAOYSA-N 458.540 2.734 0 40 JFAB Cc1ccc(N(CC(=O)N2CCCCC2)S(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1C 27914525 ISVAPIYEPJWRHQ-UHFFFAOYSA-N 470.595 2.702 0 40 JFAB C[C@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)N1CCN(C(=O)c2ccccc2OC(F)F)CC1 30265833 KLWYXNGDFKLCLS-CYBMUJFWSA-N 492.548 2.722 0 40 JFAB O=C(CN1CCN(C(=O)C2CCN(C(=O)/C=C/c3ccccc3)CC2)CC1)Nc1cccc(F)c1 35388145 BOAGKKQVJASRIV-MDZDMXLPSA-N 478.568 2.860 0 40 JFAB COC(=O)C1=C(CN2CCN(c3ccccc3C)CC2)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1 57414501 BUMMRUHABIYPNO-XMMPIXPASA-N 480.565 2.615 0 40 JFAB CCOC(=O)C1=C(CN2CCN(C3CCCCC3)CC2)NC(=O)N[C@@H]1c1cccc(OC)c1 67287117 BCDGRQFGSXUQIQ-HSZRJFAPSA-N 456.587 2.817 0 40 JFAB Cc1cccc(NC(=O)[C@@H]2CCCN(C(=O)CCCN(C)S(=O)(=O)c3ccc(F)cc3)C2)n1 70010762 QLKOBJYZQGDEKT-GOSISDBHSA-N 476.574 2.807 0 40 JFAB COc1ccc(CN[C@@H]2CCC[C@@H](C(=O)NCc3cc(F)cc(F)c3)CC(=O)N(C)C2)cn1 96113513 ZIYYJNXEZRTRBT-WIYYLYMNSA-N 460.525 2.792 0 40 JFAB biogenic,in-vitro COc1ccc([C@H]2Cn3nnc(C(=O)N4CCN(C(=O)C5(c6ccccc6)CC5)CC4)c3CO2)cc1 97151906 RIDCBBHUWCAVPJ-HSZRJFAPSA-N 487.560 2.574 0 40 JFAB CCOC(=O)C1=NN(C(=O)NC2CCCCC2)[C@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]12 100914122 RVNXNVYLNHKCGS-NVXWUHKLSA-N 480.443 2.840 0 40 JFAB CSCC[C@H](NC(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)C(=O)NCc1ccc(C)cc1 136567206 AQZOYBCFMJQFTG-HBMCJLEFSA-N 468.623 2.724 0 40 JFAB c1ccc([Sn](c2ccccc2)(c2ccccc2)n2nnc3ccccc32)cc1 195774390 LHZJKBPNUMLXGL-UHFFFAOYSA-N 468.148 2.947 0 40 JFAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(C)(=O)=O 223114350 AOEIQEOHBOTJRI-NRFANRHFSA-N 480.030 2.698 0 40 JFAB CN(Cc1nc(-c2ccccc2)no1)C(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 225541898 NZAFNOXOJZSQOZ-KRWDZBQOSA-N 458.515 2.935 0 40 JFAB CC(C)(C)C(=O)Nc1nnc(S(=O)(=O)Nc2ccccc2C(=O)N2CCCCC2)s1 225646113 POXHGRFUAZAPQX-UHFFFAOYSA-N 451.574 2.950 0 40 JFAB O=C(C[C@]1(COc2cccc(Cl)c2)CCCN(C(=O)CN2CCCC2)C1)N1CCOCC1 257224413 FBSGULLYHHOZLK-XMMPIXPASA-N 464.006 2.672 0 40 JFAB CC(C)c1nccn1-c1cccc([C@H]2CCCN2C(=O)CCC(=O)N2CCNC(=O)C2(C)C)n1 257277000 NWAREGBFGVTFGB-LJQANCHMSA-N 466.586 2.571 0 40 JFAB O=C1CN(C(=O)CN2C[C@@H](c3cc(F)cc(F)c3)[C@@]3(CCCCC(=O)N3)C2)c2ccccc2N1 257319442 VSOQTFUYOFKSFF-UQBPGWFLSA-N 468.504 2.778 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(NC(C)=O)c3)C2)cc1OC 408584980 XJJZOFJMDYKUDU-INIZCTEOSA-N 461.540 2.702 0 40 JFAB COc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1NC(=O)c1ccc(Cl)cc1 408593299 MHGAJTNFKGDXSU-UHFFFAOYSA-N 467.975 2.602 0 40 JFAB COc1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 408662131 MXQNMCSHCYIADG-HNBCFHINSA-N 474.513 2.595 0 40 JFAB CC(=O)N1CCN(Cc2ccc(OCc3nccn3C)cc2)C[C@](O)(COc2ccc(C)cc2)C1 585272922 KROCFDXVQYAXFA-HHHXNRCGSA-N 478.593 2.782 0 40 JFAB CCOC(=O)Cn1nnnc1CN(Cc1ccc(OC)cc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 927463 PRUQCMWIBYIVCF-UHFFFAOYSA-N 490.564 2.906 0 40 JFAB CS(=O)(=O)N(CC(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccccc1Br 1093325 LAPCMOMMVDCEPR-UHFFFAOYSA-N 470.364 2.703 0 40 JFAB COC(=O)c1cc(NC(=O)COC(=O)COc2cccc3c2OC(C)(C)C3)cc(C(=O)OC)c1 2657198 PDFVFZBNPSBRIM-UHFFFAOYSA-N 471.462 2.534 0 40 JFAB NC(=O)c1c(NC(=O)COC(=O)CCCNC(=O)c2ccc(Cl)cc2)sc2c1CCC2 3379035 PSOYUIRNIDSQAD-UHFFFAOYSA-N 463.943 2.681 0 40 JFAB CCN(CC)CCCNC(=S)N(CCCN(C)C)Cc1cc2ccc(OC)cc2[nH]c1=O 6193049 HNFJMKPVNWEWCD-UHFFFAOYSA-N 461.676 2.897 0 40 JFAB COc1ccc(OC)c([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cccnc4)c(=O)n32)c1 6243390 PWUJGRYWKPMBJI-JGZDWKDESA-N 479.558 2.599 0 40 JFAB Cc1c(NC(=O)CSc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)c(=O)n(-c2ccccc2)n1C 6498356 CDIHYSGYOKFIII-UHFFFAOYSA-N 487.545 2.637 0 40 JFAB O=C(CSc1nccn1Cc1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1 9126778 YZZURUOKHNJRLN-UHFFFAOYSA-N 456.593 2.557 0 40 JFAB O=C(COC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12)Nc1ccc2c(c1)OCO2 9136499 WOYURQTYKNMXIH-UHFFFAOYSA-N 457.442 2.969 0 40 JFAB CCOC(=O)N1CCN(S(=O)(=O)c2ccc(OCC)c(NC(=O)c3ccccc3)c2)CC1 9288458 DMMCWGYVHRJATP-UHFFFAOYSA-N 461.540 2.800 0 40 JFAB COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)N3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)=C2)cc1OC 9290127 VCWBHFBQKHUVMG-HJPURHCSSA-N 461.584 2.994 0 40 JFAB CCn1cnc2c1c(=O)n(CC(=O)Nc1ccccc1N1CCCC1)c(=O)n2Cc1ccccc1 9317328 RVXLQHIGNPUTMK-UHFFFAOYSA-N 472.549 2.667 0 40 JFAB C[C@@H]1Oc2ccc(NC(=O)c3ccc(NC(=O)CSc4nncn4C)cc3)cc2NC1=O 9620695 SAUKNIWLYASNCK-LBPRGKRZSA-N 452.496 2.518 0 40 JFAB NC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)cc1 9668656 ZHGLRPRHNLCAID-UHFFFAOYSA-N 451.504 2.554 0 40 JFAB CCCCn1c(N)c(N(C(=O)CSc2nncn2-c2ccccc2)C2CCCC2)c(=O)[nH]c1=O 9792448 LQOOWDVICGYTSP-UHFFFAOYSA-N 483.598 2.568 0 40 JFAB CC(C)Cn1nc(C(=O)OCC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)c2ccccc2c1=O 9872538 WSZAFTFKMLDLQM-INIZCTEOSA-N 462.506 2.973 0 40 JFAB COc1ccc(OC)c(NC(=O)CN2CCCN(Cc3ccc(Cl)cc3)S2(=O)=O)c1 10272419 CACLINUTEGTSNP-UHFFFAOYSA-N 453.948 2.748 0 40 JFAB CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)c1 10927555 IGNXYWRVMYHGIR-UHFFFAOYSA-N 493.607 2.552 0 40 JFAB COc1ccc(NS(=O)(=O)c2cc(C(=O)NCCc3nnc4ccccn34)ccc2C)cc1 11547083 DDQMGRAPUWKDPM-UHFFFAOYSA-N 465.535 2.820 0 40 JFAB COc1ccc(-c2cc(C(=O)NCCc3cn4ccccc4n3)nn2[C@H]2CCS(=O)(=O)C2)cc1 11906190 MJFDQFQLVYGLMT-IBGZPJMESA-N 479.562 2.539 0 40 JFAB COC(=O)c1ccc2c(=O)n(CCCC(=O)NCc3ccc4c(c3)OCO4)c(=S)[nH]c2c1 12415898 HOYWJZXMJQSVDU-UHFFFAOYSA-N 455.492 2.671 0 40 JFAB C[C@@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccc2c(c1)OCCO2 12701723 INYDXDAHQZGDKZ-INIZCTEOSA-N 494.527 2.731 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)C3CCN(C(=O)OC(C)(C)C)CC3)CC2)c1 12746347 NWDAHTBKCACBAR-UHFFFAOYSA-N 465.616 2.783 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)NC2CCN(Cc3ccccc3)CC2)cc1 12907338 XBKDCABGCAJCNQ-HSZRJFAPSA-N 457.596 2.629 0 40 JFAB COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2nnc(-c3ccccc3)o2)CC1 13014096 WBNIODPURIDLTO-UHFFFAOYSA-N 470.507 2.563 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(Cn3nc(-c4ccc5c(c4)OCO5)oc3=S)CC2)cc1 13071280 BZURYARFHWTHQM-UHFFFAOYSA-N 490.563 2.574 0 40 JFAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCCCC3)C2=O)cc1 13117578 CECWUDOYCCJXEA-UHFFFAOYSA-N 484.578 2.701 0 40 JFAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 14067396 QRXVDQPFTIBXGA-QFIPXVFZSA-N 490.647 2.836 0 40 JFAB COc1ccc(C(=O)OCc2cc(=O)n3ccccc3n2)cc1S(=O)(=O)N1C[C@@H](C)C[C@H](C)C1 14760673 SGQCECDWTSJKPT-IRXDYDNUSA-N 485.562 2.727 0 40 JFAB CN1CCN(C(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(Cl)cc2)CC1 15225325 CZQAPLRMQBJQHP-UHFFFAOYSA-N 456.395 2.958 0 40 JFAB O=C(O[C@H]1CCCCN(C(=O)c2ccc(F)cc2)C1=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 16208386 SYSVXEUHUOQQNG-NRFANRHFSA-N 488.537 2.989 0 40 JFAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCC(=O)c3ccc(Cl)c(Cl)c3)c2)CC1 16246158 HUDAXRGXIZWRDK-UHFFFAOYSA-N 499.372 2.886 0 40 JFAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccc(OC)c(OC)c2)cc1Cl 20015301 NGYAIQCGURSGEM-UHFFFAOYSA-N 456.948 2.693 0 40 JFAB C[C@@H](Sc1nc2ccccc2c(=O)n1CCCO)C(=O)N1CCN(Cc2ccccc2)CC1 22373821 MONXRHMEGAGXHB-LJQANCHMSA-N 466.607 2.604 0 40 JFAB COCCn1c(C)cc(O)c([C@H](c2cccc(OC)c2)N2CCN(c3ccccn3)CC2)c1=O 22697607 WUNNALZTAXSXFS-VWLOTQADSA-N 464.566 2.824 0 40 JFAB CCn1c(CCC(=O)Nc2cc(C(=O)OC)c(F)cc2F)nc2cc(S(=O)(=O)N(C)C)ccc21 22889383 QPYNWBBTKWUHLN-UHFFFAOYSA-N 494.520 2.943 0 40 JFAB C[C@H](NS(=O)(=O)c1ccccc1C(F)(F)F)C(=O)NCc1ccc(C(=O)N2CCCC2)cc1 25327232 QGXDNSFASWXVKK-HNNXBMFYSA-N 483.512 2.925 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(N4CCOCC4)cc3)C2)cc1 27632960 WKDGZKZHCGCPOL-SFHVURJKSA-N 459.568 2.571 0 40 JFAB CN(Cc1ccccc1Br)C(=O)CSc1ccc(S(=O)(=O)N(C)C)cn1 32724337 BLIVTXCLRCGHEI-UHFFFAOYSA-N 458.403 2.845 0 40 JFAB COc1ccccc1N1CCN(C(=O)Cn2nc3ccc(-c4ccc(Cl)cc4)nn3c2=O)CC1 33309439 XELXZTQAKQUBAY-UHFFFAOYSA-N 478.940 2.569 0 40 JFAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCN([C@@H](C)C(=O)NCc3ccc4c(c3)OCO4)CC2)c1C 34856215 MIBKHTZEZCSLNM-FQEVSTJZSA-N 487.622 2.660 0 40 JFAB O=C(CN1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)NCCCc1ccccc1 34858809 OLKRDLHURARCQT-UHFFFAOYSA-N 469.529 2.761 0 40 JFAB Cc1cc(NC(=O)[C@H]2[C@H]3C=C[C@]4(CN([C@H](C(=O)NC5CCCC5)c5ccc(F)cc5)C(=O)[C@H]24)O3)no1 35290048 YGGQLDKANGSLLH-QJMNDWEISA-N 494.523 2.643 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C)CC2)c(C)c1N(C)S(=O)(=O)c1ccc(Cl)cc1 35305287 RXVXNNJBPJMSKS-UHFFFAOYSA-N 472.032 2.718 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC(N3CCc4ccccc4C3)CC2)cc1 40149732 HQVASQQEFQAGCZ-UHFFFAOYSA-N 491.679 2.929 0 40 JFAB CCOC(=O)Cc1c(C(=O)OCC)nnc2c(-c3ccc(Br)cc3)c(COC)nn12 40372713 ILUDJFWICVYHKY-UHFFFAOYSA-N 477.315 2.983 0 40 JFAB Cc1ccc(-c2nn3c(=O)cc(CN4CCN(S(=O)(=O)c5cccs5)CC4)nc3s2)cc1 41077511 CYRWRXJZUCSOOJ-UHFFFAOYSA-N 487.632 2.694 0 40 JFAB COc1ccc(Cl)cc1NC(=O)[C@H]1C[C@H](CC(N)=O)N[C@]12C(=O)Nc1c(C)cc(Cl)cc12 57135595 BRWUYCPEJAIJGQ-QCPUYCGNSA-N 477.348 2.950 0 40 JFAB O=C(NCc1cccc(CN2CCOCC2)c1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl 59334860 LXXVTGAIUBHFCB-UHFFFAOYSA-N 478.014 2.887 0 40 JFAB COc1ccc(CNC(=O)Cn2c(=O)n(-c3cc(F)cc(F)c3)c(=O)c3sccc32)cc1OC 67218742 PVSNAJTVHGFWCZ-UHFFFAOYSA-N 487.484 2.826 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 222391064 PKIYTFQFIAUYCO-LJQANCHMSA-N 467.591 2.932 0 40 JFAB NC(=O)Cc1ccc(NC(=O)CCc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)cc1 222862569 KZQBQMRPFYCLQO-UHFFFAOYSA-N 465.575 2.807 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 224864748 WTJXSGCIGHSNFI-INIZCTEOSA-N 467.538 2.674 0 40 JFAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)s2)c1 225181079 RWXSNNUQBSJSPC-UHFFFAOYSA-N 457.581 2.605 0 40 JFAB CCc1ccccc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@@H](C)C(=O)NC)S(C)(=O)=O 225388552 QTXJWQFTFNSMMT-INIZCTEOSA-N 466.003 2.832 0 40 JFAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(C)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 225570220 SHVQVJOPEWCIFP-NQIIRXRSSA-N 485.606 2.862 0 40 JFAB COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)Nc3cccc(NC(C)=O)c3)CC2)c1 408582349 CNDKWZHHJWVDMC-UHFFFAOYSA-N 461.540 2.702 0 40 JFAB CCOc1ccc(C(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)cc1S(=O)(=O)NC(C)C 408700145 BEPGDCUEJAYFML-UHFFFAOYSA-N 480.539 2.828 0 40 JFAB COc1cc2c(cc1OC)[C@H](NC(=O)CC[C@@H]1NC(=O)N(CCc3ccccc3)C1=O)CC2 524731025 HEGSVSAMJJEIML-UXHICEINSA-N 451.523 2.751 0 40 JFAB biogenic O=C(CN1CCC[C@@]2(CCCN(S(=O)(=O)c3ccc4ncsc4c3)C2)C1)N1CCCC1 2056223792 BJSVZDWAEBSLLQ-JOCHJYFZSA-N 462.641 2.785 0 40 JFAB Cn1c(=O)c2c(nc(SCC(=O)NC3CCCCC3)n2Cc2ccc(Cl)cc2)n(C)c1=O 1361030 JAQDRJXQODWECP-UHFFFAOYSA-N 476.002 2.676 0 40 JFAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCN(C(=O)c4ccco4)CC3)c2)cc1 3278750 YAABIGLKILLDAR-UHFFFAOYSA-N 469.519 2.687 0 40 JFAB CCOC(=O)c1ccc(NC(=O)CSc2c(C(C)C)cnc3c2c(=O)n(C)c(=O)n3C)cc1 8611767 QUNZJLCTZVWVOP-UHFFFAOYSA-N 470.551 2.663 0 40 JFAB CCOc1ccc(N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3)CC2=O)cc1 9191218 SNCICJXJOUHERS-UWJYYQICSA-N 487.578 2.534 0 40 JFAB COc1ccccc1CNC(=O)[C@@H]1CC(=O)N(c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)C1 9227197 RZTZALAXTZUZBQ-HXUWFJFHSA-N 485.606 2.785 0 40 JFAB CCOc1ccc(NC(=O)CSc2nc(-c3cccs3)nc3c2c(=O)n(C)c(=O)n3C)cc1 9411527 RHVDRVSPWDPYOU-UHFFFAOYSA-N 483.575 2.885 0 40 JFAB CCCCNC(=O)[C@H](CCSC)NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 9424349 NMRVDTWIIJXTAQ-FQEVSTJZSA-N 469.673 2.550 0 40 JFAB C[C@@H]1Cc2ccccc2N1C(=O)COC(=O)/C=C/C(=O)OCC(=O)N1c2ccccc2C[C@H]1C 9443877 WFPMACWYUYZRBM-LLSOJIOMSA-N 462.502 2.585 0 40 JFAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)c2ccc(=O)n(Cc3ccccc3)n2)CC1 9449263 IWOIFOXIZWPEHU-UHFFFAOYSA-N 460.490 2.511 0 40 JFAB Cn1cc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c2[nH]c(=O)n(Cc3ccccc3)c(=O)c21 9651358 AIKDFJDNTYZGTQ-UHFFFAOYSA-N 477.952 2.692 0 40 JFAB CCOc1ccc(NC(=O)NC(=O)CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)cc1OCC 9691390 JGVJMXORKOKFBH-DEOSSOPVSA-N 466.494 2.526 0 40 JFAB CCOC(=O)Cn1c(=O)c2c(nc3n(-c4ccc(CC)cc4)c(-c4ccccc4)cn23)n(C)c1=O 9713273 HYNGZZFVKTWWSP-UHFFFAOYSA-N 471.517 2.931 0 40 JFAB COc1ccccc1NC(=O)C(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1C 9750002 LIELGUDPGQDETJ-SFHVURJKSA-N 477.558 2.831 0 40 JFAB CC(=O)NC1=NN(C(C)=O)[C@@]2(S1)C(=O)N(CCOc1cccc(C)c1)c1c(C)cccc12 9872116 JWSQTQZPOYBSFX-QHCPKHFHSA-N 452.536 2.884 0 40 JFAB CC(=O)Nc1ccccc1-c1nnc(SCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)[nH]c1=O 10059429 JOHYKWHTCUFDRX-UHFFFAOYSA-N 498.590 2.560 0 40 JFAB O=C(OCc1cc(=O)n2ccsc2n1)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2 10210841 HTESOOZWPNEYLF-UHFFFAOYSA-N 499.526 2.685 0 40 JFAB C[C@H]1CCCC[C@@H]1NC(=O)[C@@H](C)OC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 10793062 IQEGSSYBEQOCCA-DAYGRLMNSA-N 472.991 2.601 0 40 JFAB CC(C)OCCCn1c(SCC(=O)N2C[C@@H](C(N)=O)Oc3ccccc32)nc2ccccc2c1=O 11769728 WGCRKMLHMNPWRG-NRFANRHFSA-N 496.589 2.583 0 40 JFAB COc1ccc(OC)c(NC(=O)Cn2nc(SC)c(S(=O)(=O)c3ccc(C)cc3)c2N)c1 12415212 GMVJKTAHHZCMEA-UHFFFAOYSA-N 476.580 2.984 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)C1CCN(C(=O)c2ccc(F)cc2)CC1 12508080 QURJUWMAORDSLB-UHFFFAOYSA-N 483.525 2.907 0 40 JFAB CSc1nc2nc(C)c(CCC(=O)N3CCN(c4ccc(C(C)=O)cc4)CC3)c(C)n2n1 12554308 HTNBAHIFCVINCR-UHFFFAOYSA-N 452.584 2.947 0 40 JFAB CNS(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)N2CCS[C@H]2c2ccccc2F)cc1 12704687 HLJNQIWKXWJBCE-MAIVGLDJSA-N 464.540 2.564 0 40 JFAB C[C@@H]1CC[C@H]2[C@](C)(CC[C@H](OC=O)[C@@]2(C)COC=O)[C@@]12CC[C@](CCOC=O)(COC=O)O2 12877139 ZXRGOMJMRQGALF-DCQIOEQRSA-N 468.543 2.578 0 40 JFAB biogenic O=S(=O)(c1cccc(F)c1)N1CCC[C@H](c2nc(O)c3nnn(Cc4ccccc4)c3n2)C1 13083697 DZMDWVAJXYRPBU-INIZCTEOSA-N 468.514 2.683 0 40 JFAB COc1ccc2nc(NC(=O)c3ccc(F)c(S(=O)(=O)N4CCOCC4)c3)sc2c1 13141050 WLJJWNYFAFWWPB-UHFFFAOYSA-N 451.501 2.717 0 40 JFAB COC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cc(F)ccc2OC)C1 13580754 ZCQJBHWEXGEPEI-CQSZACIVSA-N 450.488 2.660 0 40 JFAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@@H]3[C@H]3C=CC=NN23)cc1OC 13752214 CTPICXKAIHYEHS-OTNPHJDUSA-N 465.893 2.954 0 40 JFAB COc1ccc(C)c2sc(N(C[C@@H]3CCCO3)C(=O)C3CCN(S(C)(=O)=O)CC3)nc12 13789249 CXANTVPQZWJCNT-INIZCTEOSA-N 467.613 2.797 0 40 JFAB Cn1c(=O)n(C)c2cc(NC(=O)C3CCN(S(=O)(=O)Cc4ccccc4Cl)CC3)ccc21 15670049 VQXJAUUTYXEACL-UHFFFAOYSA-N 476.986 2.711 0 40 JFAB CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)N2CCC[C@@H]2C(=O)O)CC1 15959965 TVQFQMQIUNXHDP-HIEASXQVSA-N 453.580 2.534 0 40 JFAB biogenic Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)N[C@H]1CCCc2ccccc21 16043858 VBXRMKCBOBFKOV-ODBONLNUSA-N 491.997 2.955 0 40 JFAB COc1cccc(/C=C2\SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)c1O 17167686 LXTZKDFMUDSYIR-RGEXLXHISA-N 453.520 2.786 0 40 JFAB CNC(=O)NC(=O)CSc1nnc(-c2nn(-c3ccccc3)c3c2CCc2ccccc2-3)n1C 17173045 QGMMOFZKYXZVMR-UHFFFAOYSA-N 473.562 2.981 0 40 JFAB CCCCNS(=O)(=O)c1cccc(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)c1 18705454 VVNCGJRAQOLIAV-UHFFFAOYSA-N 474.004 2.921 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3ccccc3OC)CC2)NC(=O)N[C@@H]1c1ccc(OC)cc1 18708410 ZZTYOJUXINJALZ-XMMPIXPASA-N 480.565 2.697 0 40 JFAB CCOC(=O)CSc1nc2nc3c(cn2n1)C(=O)C[C@H](c1cc(OC)c(OC)c(OC)c1)C3 19816654 SZRXQAWWFZTNMP-GFCCVEGCSA-N 472.523 2.718 0 40 JFAB COc1ccc([C@H]2c3c(oc4cc(OC)ccc4c3=O)C(=O)N2CCN2CCOCC2)cc1 20308522 GZKUFZQCGIVTGC-QFIPXVFZSA-N 450.491 2.688 0 40 JFAB CC(C)(C)c1ccccc1OC[C@H](O)CN1CCN(S(=O)(=O)c2ccccc2F)CC1 22002443 OQUZTCDKSUSSOF-GOSISDBHSA-N 450.576 2.869 0 40 JFAB COc1ccc(CN2CCN(C(=O)c3nn(C(C)C)c(=O)c4ccccc34)CC2)cc1OC 23845405 HRXMWHNYPPTZII-UHFFFAOYSA-N 450.539 2.953 0 40 JFAB CCN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1)S(C)(=O)=O 26111388 QJGSQLARBJGGFM-UHFFFAOYSA-N 465.597 2.899 0 40 JFAB CSCC[C@H](NC(=O)c1ccco1)C(=O)N1CCN(S(=O)(=O)c2c(C)cc(C)cc2C)CC1 26946301 HQLVLSIINBXTLC-IBGZPJMESA-N 493.651 2.589 0 40 JFAB COc1ccc(N(CCC(N)=O)C(=O)CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cc1 27372294 CJMPRZDOWVADAM-UHFFFAOYSA-N 479.503 2.530 0 40 JFAB O=C(NC[C@@H]1COc2ccccc2C1)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1 29952771 KEJSHURDEXTYGR-OAHLLOKOSA-N 478.530 2.638 0 40 JFAB CCCCn1nnnc1COC(=O)c1cccc(S(=O)(=O)N(C)c2ccc(OC)cc2)c1 32741569 YJEZBQDSBOSTTI-UHFFFAOYSA-N 459.528 2.664 0 40 JFAB CC(C)(C)C(=O)/C=c1\s/c(=C/c2ccsc2)c(=O)n1CC(=O)N1CCc2ccccc21 33527997 LCAGUWHLCKTRBC-ICJXNECUSA-N 452.601 2.785 0 40 JFAB COc1ccc(C2=NO[C@@H]3[C@H]4C[C@@H]([C@@H]23)[C@H]2C(=O)N(c3ccc(OC(C)=O)cc3)C(=O)[C@@H]42)c(OC)c1 33821777 RNAGIWXKFVEFRF-JWTOYNMASA-N 476.485 2.804 0 40 JFAB CCc1ccccc1NC(=O)CN1CCN(C(=O)[C@H](C)NC(=O)c2ccc(Cl)cc2)CC1 36385066 GZUSWZQSTDIEON-KRWDZBQOSA-N 456.974 2.804 0 40 JFAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CN1CCN(S(=O)(=O)c2ccccc2)CC1 36450905 HQBUVDOVLTZZIO-UHFFFAOYSA-N 489.623 2.543 0 40 JFAB O=C(Cn1cnc2c(nnn2Cc2cc(F)cc(F)c2)c1=O)Nc1ccc(Br)cc1F 40478078 XNCNINIHYRPZIV-UHFFFAOYSA-N 493.243 2.855 0 40 JFAB Cc1ccccc1N1CCN(c2nccn3c(=O)n(CC(=O)N[C@H](C)CCc4ccccc4)nc23)CC1 49400146 YYXXAQWLTNIOGE-JOCHJYFZSA-N 499.619 2.664 0 40 JFAB CCn1nc(C)c2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2CC(=O)NCc1ccc(Cl)cc1 64817690 XGXKIZAGRQYXQP-UHFFFAOYSA-N 483.931 2.845 0 40 JFAB COc1ccc(-c2ccc(=O)n(CN3CCN(CCOc4ccccc4)CC3)n2)cc1OC 79485353 GYVKKHSHRBAWNT-UHFFFAOYSA-N 450.539 2.582 0 40 JFAB COc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4c(C)cc(C)cc4C)[C@H]3C2=O)cc1OC 101169970 DLRLJOYQLCQUEJ-LEWJYISDSA-N 451.483 2.561 0 40 JFAB C[C@@H](C(=O)OCC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O 103466577 FTTCZCGDOCWLMV-WDSOQIARSA-N 478.549 2.991 0 40 JFAB C[C@H]1[C@H](C)CCC[C@H]1NC(=O)CN1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 103512357 FQSYPNGGLABKPG-SOLBZPMBSA-N 461.550 2.953 0 40 JFAB C[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)c1ccc(S(C)(=O)=O)cc1 223876066 PSVGIYPRSVXMQL-LIRRHRJNSA-N 471.000 2.774 0 40 JFAB COC(=O)CSc1nnc(NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)s1 224397712 BJJNXGDJHGPRJS-UHFFFAOYSA-N 464.550 2.856 0 40 JFAB CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 225388282 JHVRADHCHDKZKE-KRWDZBQOSA-N 466.003 2.886 0 40 JFAB Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)N[C@@H](C)C(=O)O)S3)[C@H](c3ccc(O)cc3)C2)cc1 252494746 ODNWPTRWKQYMAO-GKCIPKSASA-N 480.546 2.829 0 40 JFAB O=C(CN1CC[C@](O)(CN2CCC(F)(F)CC2)C1)Nc1ncc(Cc2ccccc2)s1 257307223 SXSMJWZBKROTSO-NRFANRHFSA-N 450.555 2.840 0 40 JFAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 260863276 BOFWJQQSLCRUFM-OALUTQOASA-N 475.611 2.793 0 40 JFAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C 260899489 ODQRTYUSEOMNRD-MOPGFXCFSA-N 492.617 2.771 0 40 JFAB CC(C)c1ccc(CNC(=O)[C@@H]2CC(=O)N(c3ccc(OCC(=O)N4CCOCC4)cc3)C2)cc1 408581701 UBBKJPFSNGTCSO-JOCHJYFZSA-N 479.577 2.717 0 40 JFAB CCc1ccc(O[C@@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ncc(C)s3)n2C)cc1 409160471 QCZKCLHXTMLDSE-AWEZNQCLSA-N 474.612 2.957 0 40 JFAB Cn1ccc(-c2nnc(SCc3nnc(S)n3Cc3ccco3)n2C[C@@H]2CCCO2)n1 2789656 ZAMHJBKOSCETKU-AWEZNQCLSA-N 458.573 2.671 0 40 JFAB O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(C(=S)Nc2cccc(Cl)c2)CC1 3310935 LPZFRQFZKIZCKC-UHFFFAOYSA-N 453.973 2.815 0 40 JFAB CC1CCN(S(=O)(=O)c2ccc(N3C[C@@H](C(=O)NCCc4ccccc4)CC3=O)cc2)CC1 9197266 XZPCKXQWBOUIMV-NRFANRHFSA-N 469.607 2.819 0 40 JFAB O=C(CSc1nnc(N2CCCCC2)n1-c1ccccc1)NC(=O)[C@@H]1COc2ccccc2O1 9206378 NZOJZXCDBJGKDL-FQEVSTJZSA-N 479.562 2.833 0 40 JFAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)N3CCN(c4ccccc4C)CC3)s2)cc1 9252326 LCHBSHDVPZTCOA-UHFFFAOYSA-N 457.581 2.918 0 40 JFAB CCn1cnc2c1c(=O)n(CC(=O)N(Cc1ccc(F)cc1)C1CC1)c(=O)n2Cc1ccccc1 9338066 KEUNVUACMFWZQN-UHFFFAOYSA-N 475.524 2.758 0 40 JFAB O=C(CCNC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)N[C@H]1CCCc2ccccc21 9410329 ZBCPELWJUVGTAL-QHCPKHFHSA-N 469.607 2.787 0 40 JFAB COc1cccc(NC(=O)CSc2ccc3nnc(CCNC(=O)c4ccccc4)n3n2)c1 9578330 XYTIWSXRNNPWMY-UHFFFAOYSA-N 462.535 2.836 0 40 JFAB COc1ccc(/C=C/C(=O)NCc2nnc(SCC(=O)NCCc3ccccc3)n2C)cc1OC 10041365 FHFNCXRWAHTKCO-ZRDIBKRKSA-N 495.605 2.613 0 40 JFAB O=C1NCCN(C(=O)c2cccc3ccccc23)[C@@H]1CC(=O)N1CCN(c2ccccc2)CC1 10153055 UTRNDPNGSFYLGS-XMMPIXPASA-N 456.546 2.519 0 40 JFAB COc1ccc(CCN2CCCn3c2nc2c3c(=O)n(Cc3ccc(F)cc3)c(=O)n2C)cc1OC 10250117 FXXHNRYUKAQSRS-UHFFFAOYSA-N 493.539 2.554 0 40 JFAB Cc1ccc(C(C)C)c(OC[C@H](O)Cn2c(N3CCCCCC3)nc3c2c(=O)[nH]c(=O)n3C)c1 10385525 ZZPDDZOZADUTPK-GOSISDBHSA-N 469.586 2.675 0 40 JFAB Cc1cc(C)n2nc(C(=O)Nc3ccc(NS(=O)(=O)c4ccc5c(c4)OCCCO5)cc3)nc2n1 12541749 BTXWBTOUZVMCEA-UHFFFAOYSA-N 494.533 2.956 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)c1c(C)nn(-c2ccccc2)c1C 12555533 YHUZVDMQCYMPDQ-UHFFFAOYSA-N 470.551 2.843 0 40 JFAB CCc1ccccc1Nc1nc(N)nc(COC(=O)[C@@H]2CC(=O)N(CCc3ccccc3)C2)n1 12594172 UIRUZBTZQNJNBN-LJQANCHMSA-N 460.538 2.894 0 40 JFAB CC(=O)N[C@H](CC(=O)OCC(=O)N1CCC(C(=O)Nc2ccccc2)CC1)c1cccs1 12706810 ULQCJNAHTVDIRO-LJQANCHMSA-N 457.552 2.736 0 40 JFAB CC[C@@H](C)[C@H](NC(=O)N1c2ccccc2NC(=O)[C@@H]1C(C)C)C(=O)N[C@H](CCSC)C(=O)O 12890987 WEDOAJAGPMLNBD-JZGRTCEGSA-N 478.615 2.917 0 40 JFAB biogenic Cc1ccc(NC(=O)CN(C)C(=O)CN2C(=O)N[C@](C)(c3ccc(C(C)C)cc3)C2=O)cc1 13121097 DBLPKKFAUOEJLQ-RUZDIDTESA-N 450.539 2.983 0 40 JFAB COc1ccc(N2C(=O)[C@H](C)CS2(=O)=O)cc1S(=O)(=O)Nc1cccc(Br)c1 13720869 NOQJJGSKHHTFNU-LLVKDONJSA-N 489.369 2.571 0 40 JFAB COc1cc(CN2C(=O)[C@@](NC(=O)c3ccc(OC)c(OC)c3)(C(F)(F)F)N=C2O)cc(OC)c1 13786575 CNQXEVWWXBIZKZ-NRFANRHFSA-N 497.426 2.666 0 40 JFAB Cc1ccc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)cc1S(=O)(=O)N1CCOCC1 14135911 YWMWITJWHYXTNB-FQEVSTJZSA-N 472.563 2.764 0 40 JFAB CCCCNC(=O)c1ccccc1NC(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O 14412300 OFRGQVOTDRBLEB-UHFFFAOYSA-N 463.556 2.638 0 40 JFAB CCCCN(C(=O)[C@H]1CC(=O)N(c2cccc(SC)c2)C1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 14720264 ZNQBZEZYBVDKOK-INIZCTEOSA-N 487.626 2.683 0 40 JFAB Cn1ncc2c(N3CCN(C(=O)c4ccc5c(c4)C[C@H](c4ccccc4)OC5=O)CC3)ncnc21 14853783 CUYZCDRQNNYYEX-JOCHJYFZSA-N 468.517 2.780 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(C)c3C)c(=O)n2[C@H]1c1ccc(OC)cc1OC 15224747 GZVLBSPZJZMEDJ-NWKGEQBZSA-N 495.601 2.771 0 40 JFAB O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc(Br)cc1F 16429045 UADYGMHGKMOXCW-UHFFFAOYSA-N 473.320 2.627 0 40 JFAB Cc1ccc(NC(=O)CSc2nnc(Cc3cc(=O)[nH]c(=O)[nH]3)n2-c2cc(C)ccc2C)cc1 17042192 NAKLZMCIMTZVOH-UHFFFAOYSA-N 476.562 2.891 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N(CCC(N)=O)Cc3ccccc3)CC2)cc1C 18235198 BGXKGGTXDCROGJ-UHFFFAOYSA-N 457.596 2.608 0 40 JFAB COc1ccc(CCn2cc3c(c2-c2ccc(OC)c(OC)c2)c(=O)n(C)c(=O)n3C)cc1OC 20739094 QNMPESOYEDPFQQ-UHFFFAOYSA-N 479.533 2.983 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)CC2)s1 25680914 NKMRSOCWXPRBNM-MRXNPFEDSA-N 457.618 2.537 0 40 JFAB CSc1ncc(Br)c(C(=O)N(Cc2ccc(F)cc2)[C@@H]2CCS(=O)(=O)C2)n1 27742588 RTGFJZOMKMPRPV-CYBMUJFWSA-N 474.377 2.930 0 40 JFAB Cc1cccc(-c2nnc(SCC(=O)NC[C@@H]3CN(Cc4ccccc4)CCO3)n2C)c1 29830473 XUOYQDAUSSDCRW-OAQYLSRUSA-N 451.596 2.900 0 40 JFAB O=C(CN1CCOCC1)N1CCN(Cn2nc(-c3ccccc3)n(-c3ccc(F)cc3)c2=S)CC1 32899449 ZVEALUVPDUYNQQ-UHFFFAOYSA-N 496.612 2.643 0 40 JFAB CC(=O)O[C@@H]1CC[C@]2(/C=N/O)[C@@H]3CC[C@]4(C)[C@H](C5=CC(=O)OC5)CC[C@]4(O)[C@@H]3CC[C@]2(O)C1 33858562 XEZYOTFVCGERLI-HGZSZEAKSA-N 461.555 2.730 0 40 JFAB CCOc1ccc(NC(=O)c2ccc(NC(=O)CN3CCN(C(=O)C4CC4)CC3)cc2)cc1 35286976 BCSLVOQREPXZAP-UHFFFAOYSA-N 450.539 2.830 0 40 JFAB Cc1cc(NC(=O)CN2CCN(C(=O)CCc3ncc(-c4ccc(F)cc4F)o3)CC2)no1 36413101 HSFSFXWQOMFBQN-UHFFFAOYSA-N 459.453 2.632 0 40 JFAB C[C@@H](OC[C@H](O)CN1CCN(S(=O)(=O)Cc2ccccc2)CC1)c1ccc(Cl)cc1 40023677 IBBHPIMJIOMVAY-XMSQKQJNSA-N 453.004 2.926 0 40 JFAB Cc1ccc([C@@H](CNS(=O)(=O)c2ccc(I)cc2)N2CCOCC2)cc1 40157111 CCBZXQRRXBTNCG-LJQANCHMSA-N 486.375 2.951 0 40 JFAB CS(=O)(=O)N(CC(=O)NCc1ccccc1-n1ccnc1)c1cccc(C(F)(F)F)c1 44850490 VSLZWLYNXKSKSM-UHFFFAOYSA-N 452.458 2.974 0 40 JFAB Cc1ccccc1CN1CCN(C(=O)c2sccc2S(=O)(=O)Nc2cnn(C)c2)CC1 65552250 CXWUMQMRVLNEJZ-UHFFFAOYSA-N 459.597 2.549 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3ccc(C(C)=O)cc3)CC2)NC(=O)N[C@H]1c1cccc(OC)c1 67689617 KYRPUNBGWRMDJO-VWLOTQADSA-N 492.576 2.891 0 40 JFAB COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(Cl)ccc3n2C)cc1 100815607 GJGWQSJNARTQDV-LNVKXUELSA-N 498.026 2.918 0 40 JFAB NS(=O)(=O)c1ccc(N2C(=O)C[C@@H](Sc3ccc(NC(=O)Cc4ccccc4)cc3)C2=O)cc1 113467996 IERQTPDAGAQTPD-OAQYLSRUSA-N 495.582 2.939 0 40 JFAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(N)=O)c2ccccc2OC)cc1 113937769 SRXSRMPDJZJBKA-UHFFFAOYSA-N 469.519 2.637 0 40 JFAB COc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(C(=O)OC(C)C)cc3)C2)cc1 138872656 FJWIJYGXZLPYAM-KRWDZBQOSA-N 454.479 2.795 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 222461632 GXZPQEKANNUNKF-QGZVFWFLSA-N 466.003 2.886 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 222671620 YVYDMNYYMRYVAJ-XYPHTWIQSA-N 466.365 2.798 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O 223131731 WETYAZPSMIIKED-OAQYLSRUSA-N 494.013 2.862 0 40 JFAB CS(=O)(=O)N(CC(=O)N1CCN(C/C=C/c2ccccc2)CC1)Cc1ccccc1Cl 224403182 YIMYNOGTLBXKPY-JXMROGBWSA-N 462.015 2.959 0 40 JFAB COc1ccc(-c2noc(CN(C)C(=O)CCCN(c3cccc(OC)c3)S(C)(=O)=O)n2)cc1 225260568 UQDIGQREAKLWQC-UHFFFAOYSA-N 488.566 2.959 0 40 JFAB O=C(NCc1ccc(CN2CCCC2=O)cc1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 225538632 AARVYNIZECFNOK-FQEVSTJZSA-N 473.570 2.665 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3c(OC)cccc3OC)C2)cc1C 226084426 MMQPMHUFMPWRAC-QGZVFWFLSA-N 462.568 2.738 0 40 JFAB CCn1c(=O)oc2cc(NC(=O)CN3CC[C@@]4(CCCN4Cc4ccccc4)[C@@H](O)C3)ccc21 257270909 MWDKOFKNQQNFPY-OZXSUGGESA-N 464.566 2.654 0 40 JFAB Cn1c(CCC(=O)N2C[C@@H](O)[C@H](n3ccc4cc(C(N)=O)ccc43)C2)nc2cc(Cl)ccc21 257274608 NLVNFJHBAXIUKI-NHCUHLMSSA-N 465.941 2.657 0 40 JFAB COc1ccc(CN(C(=O)CN(c2ccccc2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1 260865709 COCQDNGAYRASHI-LJQANCHMSA-N 475.611 2.651 0 40 JFAB CC(C)[C@H](C(=O)OCC(=O)Nc1ccc(Br)cc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O 408662855 PSAWSIVAPQLBFS-XRJOUIEWSA-N 477.355 2.987 0 40 JFAB Cc1cc(O[C@H](C)C(=O)Nc2ccc(C(=O)N3CCNC(=O)C3)cc2)c2c(C)c(C)c(=O)oc2c1 1565524966 TWNHWILGJWZACE-QGZVFWFLSA-N 477.517 2.696 0 40 JFAB COc1ccc(CN2C[C@H](CNC(=O)c3nnn(Cc4ccccc4)c3C3CC3)CC2=O)cc1 2298178377 LQLNRKOPEOYGMY-FQEVSTJZSA-N 459.550 2.991 0 40 JFAB NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2Cc2ccco2)cc1 2453274 PRLGXBGWBRKWOP-UHFFFAOYSA-N 469.548 2.965 0 40 JFAB CN(C(=O)CSc1nnc(-c2cccs2)n1Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 3358876 JUWCVPFRNFHTEW-MRXNPFEDSA-N 462.622 2.793 0 40 JFAB CC(=O)N1C[C@@H]2C[C@H](C1)c1ccc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)c(=O)n1C2 3841394 LKVRSQHIHUDCHC-UONOGXRCSA-N 455.458 2.634 0 40 JFAB biogenic,in-vitro COc1ccccc1N(C(=O)CNS(=O)(=O)c1ccccc1)[C@@H](C(=O)NCc1ccco1)C(C)C 4354825 KGXFBVRBCDGFHV-XMMPIXPASA-N 499.589 2.941 0 40 JFAB CCC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)c1snc(C(N)=O)c1N 6501037 TWWIDNZFVMYJSQ-KRWDZBQOSA-N 473.599 2.703 0 40 JFAB CN(C(=O)COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)[C@H]1CCS(=O)(=O)C1 8684924 BLRJOMDRLDMTNK-HNNXBMFYSA-N 471.457 2.646 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2ccccc2SC[C@@H]2CCCO2)CC1 8751260 MLYKACMWSLWZAM-KRWDZBQOSA-N 465.597 2.709 0 40 JFAB CCOC(=O)N1CCN(C(=O)COc2cccc3c2CCN(Cc2ccc(F)cc2)C3=O)CC1 8830454 IHLIKWPHGWUTRK-UHFFFAOYSA-N 469.513 2.704 0 40 JFAB CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCC[C@H]3C)cc2)sc2c1CCN(C)C2 8920083 UJOHDNAUCYSMOG-OAHLLOKOSA-N 490.651 2.911 0 40 JFAB COc1ccccc1Oc1c(C)oc2cc(OCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)ccc2c1=O 9048774 IWCLKGCTVLTVCW-INIZCTEOSA-N 487.530 2.927 0 40 JFAB C[C@@H](c1ccccc1)N1C[C@H](C(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)CC1=O 9502963 XNODUDMRSRPJCK-AQGDFRTASA-N 467.591 2.741 0 40 JFAB CCN(CC(=O)NCc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 9882896 SOWDKJBVADKAOF-UHFFFAOYSA-N 471.554 2.764 0 40 JFAB COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)S(C)(=O)=O)cc1 10034917 JGDHYBGBJOVWCI-UHFFFAOYSA-N 495.623 2.665 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(NS(=O)(=O)c4ccccc4)cc3)CC2)cc1 10112110 NLUWNNBEZSBHSI-UHFFFAOYSA-N 499.614 2.943 0 40 JFAB COc1cc([C@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@@H]2C(=O)c2ccccc2)cc(OC)c1OC 11859115 YCKJNMILXDCOQM-YRNRMSPPSA-N 454.401 2.816 0 40 JFAB COc1ccc(S(=O)(=O)c2c(C)cc(C)n(CC(=O)Nc3ccccc3OC)c2=O)cc1 12415763 WYZOKQJELNBZGI-UHFFFAOYSA-N 456.520 2.954 0 40 JFAB Cc1cc(C(=O)CSc2nnc(C[C@@H]3CCS(=O)(=O)C3)n2C)c(C)n1Cc1ccco1 12567872 QSDJSDYAHBYXFK-INIZCTEOSA-N 462.597 2.827 0 40 JFAB Cc1nn(-c2ccccc2Cl)c2sc(C(=O)N3CCN([C@@H]4CCS(=O)(=O)C4)CC3)cc12 12677123 WDWIXRYSPGTWLO-OAHLLOKOSA-N 479.027 2.994 0 40 JFAB Cc1ccc(-c2nnn(CC(=O)N(C[C@H]3CCCO3)[C@H](C(=O)NC(C)(C)C)c3cccs3)n2)o1 12716385 BLAWEQSJRGBSQF-UZLBHIALSA-N 486.598 2.967 0 40 JFAB CC(=O)N1CCC(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)CC1 12903914 CISLYAGPXSCMMS-UHFFFAOYSA-N 495.951 2.887 0 40 JFAB Cc1ccccc1N1CCN(CC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)CC1 13068930 TXDGRWRKGGYJAP-UHFFFAOYSA-N 456.612 2.930 0 40 JFAB CCOc1ccc(NC(=O)CSc2nnc3nc(C)cc(C)n23)cc1S(=O)(=O)N1CCCC1 13120617 QYTUABPGPJGXDY-UHFFFAOYSA-N 490.611 2.655 0 40 JFAB Cc1ccc(NC(=O)CN2C(=O)c3ccccc3C2=O)cc1S(=O)(=O)N1CCCCCC1 13149566 FBDDAPGDEFJHRN-UHFFFAOYSA-N 455.536 2.794 0 40 JFAB CC[C@H](C(=O)Nc1ccc(S(=O)(=O)N(CC)CC)cc1)N(c1ccccc1)S(C)(=O)=O 13711606 UBQWFDGKHYUOPG-HXUWFJFHSA-N 467.613 2.900 0 40 JFAB CC[C@@H](C(=O)Nc1ccc2c(c1)n(C)c(=O)n2C)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714887 PPQRERNRYBWLSJ-INIZCTEOSA-N 450.948 2.714 0 40 JFAB CCCN(Cc1nnc(-c2ccccc2Cl)o1)C(=O)C1=CC=CN2CCS(=O)(=O)N=C12 14117982 XCIOCADAVPAVGA-UHFFFAOYSA-N 461.931 2.626 0 40 JFAB COc1cccc(-c2cc(C(=O)NC[C@@H]3CCCO3)c3c(C)nn([C@H]4CCS(=O)(=O)C4)c3n2)c1 16992881 BCZVBEMJGGNTAB-HKUYNNGSSA-N 484.578 2.684 0 40 JFAB CCCCOc1ccc(C(=O)NCC(=O)N(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)cc1 17912931 LWMBFULDPSKMOS-UHFFFAOYSA-N 482.581 2.529 0 40 JFAB CCN(CC)S(=O)(=O)c1cc(C)c(C)c(NC(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)c1 18092699 VLQKYOCLKRGQQA-INIZCTEOSA-N 457.552 2.957 0 40 JFAB COc1cc2nc(CN3CCOCC3)n(CCOc3ccccc3C(C)=O)c(=O)c2cc1OC 19296443 CFXHTZJYZPRNCL-UHFFFAOYSA-N 467.522 2.528 0 40 JFAB CCN(Cc1ccccc1)C(=O)CN1C(=O)N(c2cc(C)cc(C)c2)[C@@H]2CS(=O)(=O)C[C@H]21 20979475 IUFGBXNZUSHLTE-FGZHOGPDSA-N 455.580 2.760 0 40 JFAB COc1ccc(OC)c(NC(=O)CN2CCCN(Cc3cccc(Cl)c3)S2(=O)=O)c1 21531367 VLCLZAJDKHFGLI-UHFFFAOYSA-N 453.948 2.748 0 40 JFAB O=C1COc2ccc(C(=O)COC(=O)c3ccccc3-n3ncc(Cl)c(Cl)c3=O)cc2N1 21739116 CERXDWWBJKAJAM-UHFFFAOYSA-N 474.256 2.910 0 40 JFAB COc1cc(C(=O)NCCCn2ccnc2)c(N(Cc2ccccc2F)S(C)(=O)=O)cc1OC 22254690 NHNMSCRNZWDAKQ-UHFFFAOYSA-N 490.557 2.826 0 40 JFAB O=C(NCc1ccccc1CN1CCOCC1)c1ccccc1S[C@@H]1CCS(=O)(=O)C1 23995215 MCPQRLZUQBJGRG-HXUWFJFHSA-N 460.621 2.728 0 40 JFAB CCOc1ccc(NC(=O)CCCN2C(=O)NC3(CCCC3)C2=O)cc1S(=O)(=O)N(CC)CC 25458350 RIYZUUBIIJGARX-UHFFFAOYSA-N 494.614 2.699 0 40 JFAB CN1CCN(S(=O)(=O)c2ccc(SCCC(=O)Nc3cccc(Cl)c3)nc2)CC1 32871195 OLUBIASYWBLNNF-UHFFFAOYSA-N 455.005 2.792 0 40 JFAB CCn1c(SCC(=O)Nc2ccccc2C)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1 35131851 IMQYRBBDJFKOOB-LJQANCHMSA-N 469.567 2.809 0 40 JFAB COc1cccc(C(=O)N2CCN(c3nnc(SCC(=O)NCc4ccco4)s3)CC2)c1 38488239 FDSXABFFMKGRTP-UHFFFAOYSA-N 473.580 2.511 0 40 JFAB Cc1nccn1-c1ccccc1CNC(=O)[C@@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1 38754177 HAWBCEBZAMZWTD-FQEVSTJZSA-N 460.943 2.678 0 40 JFAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CN(CCC)[C@@H](C)C(=O)Nc1ccccc1)n2CC 58157363 RQJDFOSNMGYABM-KRWDZBQOSA-N 454.575 2.946 0 40 JFAB Cc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(-n2nnc(C(=O)NCC(F)(F)F)n2)cc1 71005559 ZUCWVJGIYQBCGH-UHFFFAOYSA-N 474.852 2.717 0 40 JFAB Nc1nc(N2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)nc2ccccc12 95481540 RDIWEVIHRRBOSD-UHFFFAOYSA-N 454.375 2.547 0 40 JFAB CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(OC)c1 101164136 KIDPCCKSYOTNKA-UHFFFAOYSA-N 455.540 2.976 0 40 JFAB COC(=O)c1cn(S(=O)(=O)c2ccc(SC)c(C(=O)N3CCOCC3)c2)c2ccccc12 222615443 VWNXSOOQFRHLHC-UHFFFAOYSA-N 474.560 2.859 0 40 JFAB Cc1ccccc1CN(C(=O)CN1C(=O)c2ccccc2S1(=O)=O)[C@@H](C)C(=O)NC1CCCC1 223774976 WXMHJAZOASSFEX-SFHVURJKSA-N 483.590 2.616 0 40 JFAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 224088024 RXDWJRTWXVAFDF-GOSISDBHSA-N 463.575 2.781 0 40 JFAB COc1ccc(S(=O)(=O)Nc2cnc(N3CCN(c4ccccc4)CC3)nc2)cc1OC 224276083 SAQSBHAHMOHFKZ-UHFFFAOYSA-N 455.540 2.621 0 40 JFAB CC[C@@H](C(=O)NCc1cccc(CN2CCOCC2)c1)N(c1ccc(C)cc1)S(C)(=O)=O 224734424 LXPTVYLADWWJGG-QHCPKHFHSA-N 459.612 2.688 0 40 JFAB O=C1CN(C(=O)CN2C[C@@H](c3ccccc3F)[C@@]3(CCCCC(=O)N3)C2)c2ccccc2N1 257203914 ASECCPJZIXPLEW-AVRWGWEMSA-N 450.514 2.639 0 40 JFAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccc(I)cc2)cc1C 408550503 CWVQLIZUXCFBDS-LBPRGKRZSA-N 474.320 2.914 0 40 JFAB COC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cc(OC)ccc2OC)C1 408553759 QKKLCLRDWJXSNI-OAHLLOKOSA-N 462.524 2.530 0 40 JFAB C[C@H](CCc1ccccc1)NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl 408589171 DUKQNYRVUKWISZ-QGZVFWFLSA-N 466.987 2.877 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)CCc1ccc(S(=O)(=O)NC(C)C)cc1 408596838 SNDRHSLZOAQBGU-UHFFFAOYSA-N 464.540 2.748 0 40 JFAB CCOCC(=O)N(C)CCCC[C@H]1C(=O)N(C)CCCCCOc2ccccc2C(=O)N1C 643559870 ODVNAUHPQALBPR-NRFANRHFSA-N 461.603 2.814 0 40 JFAB CCn1c(O)nc2cc(C(=O)N[C@]3(C)CCN(C(=O)OCc4ccccc4)C3)ccc2c1=O 1128535174 DTULXAGCJLSSHL-XMMPIXPASA-N 450.495 2.653 0 40 JFAB CN1CCN(C(=O)C[C@]2(COc3ccc(F)cc3)CCCN(C(=O)c3ccccn3)C2)CC1 2037905438 GGPQPMPWSBSFJR-RUZDIDTESA-N 454.546 2.686 0 40 JFAB O=C(CN1C(=O)c2ccccc2S1(=O)=O)N[C@@H](Nc1ccccc1)C(Cl)(Cl)Cl 2668112 WHKVMYRNISIVOO-MRXNPFEDSA-N 462.742 2.756 0 40 JFAB CC(=O)Nc1ccc(NC(=O)COC(=O)CCNS(=O)(=O)c2c(Cl)cccc2Cl)cc1 3380243 WJVDOAWMTCJUCR-UHFFFAOYSA-N 488.349 2.802 0 40 JFAB Cc1nn(CC(=O)Nc2ccc3c(c2)OCCO3)c(C)c1S(=O)(=O)N1CCc2ccccc21 8735139 UEYVWNWPAOPWJU-UHFFFAOYSA-N 468.535 2.661 0 40 JFAB Cc1c(NC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)c(=O)n(-c2ccccc2)n1C 9119848 OPNVRPRKMDKCRD-UHFFFAOYSA-N 466.519 2.808 0 40 JFAB COc1ccc(OC)c(N2C[C@@H](C(=O)Nc3ccccc3C(=O)NC[C@H]3CCCO3)CC2=O)c1 9197194 BLOQLMONFOTKDG-FUHWJXTLSA-N 467.522 2.604 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1 9510239 OOMJYNUOPKNPQD-UHFFFAOYSA-N 495.623 2.763 0 40 JFAB CN(C)S(=O)(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1 9664023 XNUWQOZLROWOFE-UHFFFAOYSA-N 465.597 2.754 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H](Cc3ccccc3)NC(=O)c3ccco3)CC2)c(C)c1 10213001 JWQVVXWNRGHJPK-QFIPXVFZSA-N 495.601 2.771 0 40 JFAB COc1cc(C(=O)OCC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)cc(OC)c1OC 10718414 PEXHRMLMHLEIAZ-UHFFFAOYSA-N 457.888 2.565 0 40 JFAB O=C(Nc1ccc2c(c1)CCCN2C(=O)C1CC1)c1cccc(N2C(=O)CCS2(=O)=O)c1 11998767 HNDQOECCPGAMFC-UHFFFAOYSA-N 453.520 2.695 0 40 JFAB Cc1ccccc1Cn1cnc2c(cnn2CCNC(=O)c2ccc(Br)o2)c1=O 12072183 BUTKUTGHMVVALV-UHFFFAOYSA-N 456.300 2.735 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)Cc2ccc(NC(C)=O)cc2)c1 12526673 MCAXKGKYJYOXQS-UHFFFAOYSA-N 488.610 2.693 0 40 JFAB COCCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)[C@@H]1CN(C(C)=O)c2ccccc2O1 12691763 OPVUZOLTCSVGRS-FQEVSTJZSA-N 479.455 2.933 0 40 JFAB COC(=O)CNC(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)cc1 13000174 WSUSIEHOFVSMDP-IAGOWNOFSA-N 487.578 2.508 0 40 JFAB CN(C(=O)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 13037825 XRPRHKQZCPKRNR-JOCHJYFZSA-N 496.523 2.898 0 40 JFAB Cc1ccc(Cn2ccs/c2=N\C(=O)COC(=O)[C@H]2CC(=O)N(Cc3ccco3)C2)cc1 13038073 HGTXZROLOUMYAA-XZSMOWGESA-N 453.520 2.519 0 40 JFAB CC[C@@H](c1nnnn1CCOC)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCC1 13064483 DODMSWRXUIVMGT-FQEVSTJZSA-N 468.558 2.828 0 40 JFAB C[C@@H](Sc1nnc(-c2ccccc2F)n1N)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 14095899 AZYRDKVLPNXULK-CQSZACIVSA-N 490.586 2.702 0 40 JFAB CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1cccc(Cl)c1 20483493 XUHVQJPLTKKTEO-UHFFFAOYSA-N 494.982 2.941 0 40 JFAB O=C(CN1CCN(C(=O)COc2cccc(F)c2)CC1)Nc1nnc(-c2ccccc2)s1 21704389 LGPGZJDSVUPTIH-UHFFFAOYSA-N 455.515 2.506 0 40 JFAB CCN(CC)c1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3nn(C)cc32)c(C)c1 21713905 MFZVQJWTROTXIS-UHFFFAOYSA-N 492.555 2.877 0 40 JFAB Cn1c(=O)c2ccccc2n2c(COC(=O)[C@H]3CCCN3C(=O)C34CC5CC(CC(C5)C3)C4)nnc12 22087445 GFFXHLGAXQQMFS-VIGZUVBBSA-N 489.576 2.832 0 40 JFAB C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)N1CCN(c3ccc(C(F)(F)F)cn3)CC1)C2=O 23717586 LNFKOULZIPIMLS-IVZQSRNASA-N 481.519 2.886 0 40 JFAB COc1cccc(N2C[C@@H](C(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)CC2=O)c1 24832249 HSBBGIHPISUBCV-KRWDZBQOSA-N 457.552 2.861 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccccc3C(=O)N3CCCC3)C2)cc1 26111199 PMDUVOHMQNYGEX-GOSISDBHSA-N 471.579 2.971 0 40 JFAB O=C(NCc1ccc(C(=O)N2CCOCC2)cc1)c1nn(-c2ccccc2C(F)(F)F)cc1O 32901192 CCTXTAFADXMRFR-UHFFFAOYSA-N 474.439 2.999 0 40 JFAB CC(C)Cn1c(N2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C 56952487 XUXMBVFGGDXNNG-UHFFFAOYSA-N 465.385 2.708 0 40 JFAB O=C(CNC1=NS(=O)(=O)c2ccccc21)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 57273722 SDSZPMZVEJAGQZ-UHFFFAOYSA-N 489.601 2.686 0 40 JFAB CCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2cc(C)ccc21 100877173 LSKNDQPAODIURI-DQRAZIAOSA-N 461.565 2.566 0 40 JFAB COc1cc(C2=NO[C@@]3(C(=O)Nc4ccccc43)[C@H]2C(=O)c2cccs2)ccc1OCC(N)=O 102898603 YUWBOPDALJCCEO-HYBUGGRVSA-N 477.498 2.702 0 40 JFAB O=C(CSC(=S)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)Nc1ccc2c(c1)OCCO2 113482088 AGRSGPXAEMARLR-GJZGRUSLSA-N 457.577 2.695 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 222905583 JDYDDTVBTJWKNH-OAHLLOKOSA-N 469.966 2.799 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O 223542316 DMUFEXNXPQOYHY-LJQANCHMSA-N 475.611 2.795 0 40 JFAB CN1CCN(S(=O)(=O)c2cccc(C(=O)NCCOc3ccccc3C(C)(C)C)c2)CC1 223721454 LLHYWUWEZSPEES-UHFFFAOYSA-N 459.612 2.729 0 40 JFAB Cc1cccc(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1 224493498 HGCWMKJPWWEDSX-NRFANRHFSA-N 473.639 2.993 0 40 JFAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)NCc3ccccc3CN3CCCC3=O)s2)cc1 224996427 IBFPZJGBXSXQSC-UHFFFAOYSA-N 485.591 2.700 0 40 JFAB CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 225049864 DADQPCHXJOTPAE-HXUWFJFHSA-N 459.612 2.747 0 40 JFAB CN1C(=O)CO[C@@H](C(=O)N(CC(=O)O)Cc2cccc(C(F)(F)F)c2)[C@H]1c1ccccc1 257290154 QBUOVPYXXIQLJG-WOJBJXKFSA-N 450.413 2.717 0 40 JFAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3ccc(F)cc3)Oc3ccccc32)cc1 260853134 VIUDEPNZYDYQND-HSZRJFAPSA-N 486.521 2.986 0 40 JFAB COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc4c(c3)OCO4)cc2)c1 408610778 VWHVXVFPPIPETN-UHFFFAOYSA-N 470.503 2.920 0 40 JFAB CCOc1ccc(N(CC(=O)NCCCN2CCOCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1 408630575 VERHJRJQNXMTDW-UHFFFAOYSA-N 496.029 2.773 0 40 JFAB CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1cccc(C(=O)OC)c1 409346507 LDXYRXJXMZSLRU-UHFFFAOYSA-N 453.524 2.745 0 40 JFAB Cc1cccc(NC(=O)COc2ccc(Br)cc2[C@@H]2CC(=O)N=C3N=CNN32)c1 409370898 VHCHALYWFAZLNO-INIZCTEOSA-N 456.300 2.951 0 40 JFAB CC(=O)N1CCN(Cc2cccc3[nH]ccc23)CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1 643913447 YFXAKPRUBWPVAU-ZONZVBGPSA-N 489.657 2.782 0 40 JFAB COc1ccc([C@@H](CC(=O)NC2CCN(c3ncccn3)CC2)c2oc(C)cc(=O)c2O)cc1 1547139534 SJYITQGJSRHJQM-HXUWFJFHSA-N 464.522 2.760 0 40 JFAB biogenic CC(C)(C)OC(=O)N1CC[C@@H](O)[C@@H]2[C@@H](C1)N(c1ncnc3[nH]cnc13)C[C@H]2c1ccccc1 2037844248 QTUGVTLQDJBKMI-MANSERQUSA-N 450.543 2.943 0 40 JFAB COc1ccc(-n2c(CSc3nc(C)cc(C)n3)nnc2SCC(=O)N2CCOCC2)cc1 907086 UIFHTKNIEPEOSQ-UHFFFAOYSA-N 486.623 2.926 0 40 JFAB COC(=O)c1ccc(S(=O)(=O)N(Cc2cc3cc(OC)ccc3[nH]c2=O)C[C@@H]2CCCO2)cc1 918361 DZPLWGZSWZZUHB-FQEVSTJZSA-N 486.546 2.693 0 40 JFAB CCn1c(Cn2nnc(-c3ccccc3)n2)nnc1SCC(=O)Nc1ccc(N(C)C)cc1 922136 LDQHIZGQDNSSNW-UHFFFAOYSA-N 463.571 2.797 0 40 JFAB NS(=O)(=O)c1ccc(CNC(=O)c2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)cc1 3324737 SXPGWERIRNTPLW-UHFFFAOYSA-N 479.967 2.718 0 40 JFAB Cn1c(O)c(C(=O)Nn2c(Cc3ccccc3)nc3ccccc3c2=O)c(=O)c2ccccc21 8425462 ZCJFRIGNNCIEAH-UHFFFAOYSA-N 452.470 2.929 0 40 JFAB Cc1ccc(C(=O)NCCc2nnc(SCC(=O)Nc3cccc(C(=O)O)c3)n2C)cc1 8442133 ZRHJYFDMPHRWJJ-UHFFFAOYSA-N 453.524 2.525 0 40 JFAB CCc1ccccc1N1C(=O)C[C@@H](N2CCC(n3nnc(-c4ccc(OC)c(OC)c4)n3)CC2)C1=O 8694565 JZARTBITKALJPZ-OAQYLSRUSA-N 490.564 2.889 0 40 JFAB COc1ccc(C[C@H](NC(C)=O)C(=O)N2CCN(C(=O)Nc3cccc(Cl)c3)CC2)cc1OC 8828657 KGVYSHUXILVREC-FQEVSTJZSA-N 488.972 2.781 0 40 JFAB CC[C@H](C)N1C(=O)[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O 9302745 QSTHZYIDJKOOMJ-AKTXLMLESA-N 498.377 2.916 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)Cc2cc(OC)c(OC)c(OC)c2)c1 9403540 MOLGRYCQMMRWOY-UHFFFAOYSA-N 466.556 2.933 0 40 JFAB O=C(N[C@H](Cc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1)c1ccccc1 9417531 FAGXCIBBQGDJOT-XMMPIXPASA-N 495.576 2.700 0 40 JFAB O=C(c1cccs1)N1CCN(C(=O)C2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)CC1 9590719 ACMJQHHFZXNJDH-VCHYOVAHSA-N 473.620 2.745 0 40 JFAB CCOc1cc(C(=O)OCC(=O)Nc2ccc(Cl)cc2F)ccc1OCC(=O)N1CCOCC1 9883437 WRTIDLWRHASOMJ-UHFFFAOYSA-N 494.903 2.911 0 40 JFAB CN(C1CCCC1)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)cc1 10220610 CJPCFBBSZPGSAW-UHFFFAOYSA-N 494.620 2.759 0 40 JFAB Cc1nnc(SC[C@@H](C)Cn2c(N(C)Cc3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)s1 10249299 BBOQSFSECAPVBS-ZDUSSCGKSA-N 471.612 2.648 0 40 JFAB C[C@@H](OC(=O)c1cc(I)ccc1O)C(=O)NCc1ccc2c(c1)OCO2 10590733 KSSCDXXYYJILMM-SNVBAGLBSA-N 469.231 2.587 0 40 JFAB COc1ccc(Br)cc1-c1nnc2n(Cc3ccccc3C)c3c(=O)[nH]c(=O)n(C)c3n12 10969920 BEXGZGLQFDXEJM-UHFFFAOYSA-N 495.337 2.866 0 40 JFAB COc1ccccc1CNC(=O)COC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1 11336846 YLFUTIKBILOBOJ-UHFFFAOYSA-N 460.552 2.651 0 40 JFAB O=C(Nc1cccc(Br)c1)c1cccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)c1 12030769 BFGDMSHTHIQEID-INIZCTEOSA-N 458.355 2.662 0 40 JFAB Cc1ccc(OCC(=O)Nc2cc(C)nn2-c2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)cc1 12444286 BDMATYSUHSRBPT-UHFFFAOYSA-N 455.478 2.929 0 40 JFAB O=C(NCCc1cn2ccccc2n1)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1 12577382 IBHPCMLMWUDCQU-UHFFFAOYSA-N 478.530 2.514 0 40 JFAB Cc1cccc(NC(=O)CNC(=O)c2ccccc2NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)c1C 12584529 XJTNHSCULRZTKJ-UHFFFAOYSA-N 493.545 2.642 0 40 JFAB COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccc(CN2C(=O)CSC2=O)c1 12794298 MHSORDDFLARMJV-IBGZPJMESA-N 451.504 2.877 0 40 JFAB COc1ccccc1C[C@H](NC(C)=O)C(=O)NC1CCN(C(=O)Nc2ccccc2OC)CC1 13085279 BRDBZZXMDXPYJU-NRFANRHFSA-N 468.554 2.564 0 40 JFAB COCCN(CC(=O)Nc1cccc(C)c1C)C(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 13128785 UOIZCMBRQNXJLX-LJQANCHMSA-N 481.549 2.541 0 40 JFAB Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1NS(C)(=O)=O 13677799 KWWZNEGRZFEQLD-UHFFFAOYSA-N 451.570 2.793 0 40 JFAB Cc1ccc(C(=O)NCC(=O)N2CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)cc1C 14094402 FVQWFXCNIOVJLP-UHFFFAOYSA-N 484.405 2.873 0 40 JFAB Cc1cc(C)c(C)c(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(C(=O)c3ccccc3)CC2)c1C 14245335 JNURHEJSBHEKHG-FQEVSTJZSA-N 457.596 2.572 0 40 JFAB O=C(NCc1ccc(CN2CCCC2)cc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 15139945 UCSZUCJQIMWEAX-UHFFFAOYSA-N 478.014 2.887 0 40 JFAB O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)[C@H]1Cc2cc(Cl)ccc2O1 15579351 VTDUCPRNLSFJPV-QGZVFWFLSA-N 457.335 2.957 0 40 JFAB COc1ccc(CCN(C)C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1OC 15846410 KLMKDYGRMBSBBK-UHFFFAOYSA-N 482.986 2.693 0 40 JFAB CN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)[C@@H]2COc3ccccc3C2)CC1 16962162 XBHVKBISVWILOU-NRFANRHFSA-N 498.649 2.803 0 40 JFAB Cc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)NCc2ccccc2Cl)c1 17135569 IHXFVBGKMCDLLP-UHFFFAOYSA-N 496.980 2.605 0 40 JFAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)O[C@H](C)c3nnc(-c4cccs4)o3)c2)CC1 17706677 DXWARKSXOIPAKK-CQSZACIVSA-N 490.563 2.569 0 40 JFAB COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)NCC(C)C)cc2C)cc1OC 20021545 JKVKUBBTMGGISJ-UHFFFAOYSA-N 450.557 2.642 0 40 JFAB O=c1c2ccccc2c(O)nn1-c1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1 20178215 YIFPSVSNHCMLCO-UHFFFAOYSA-N 476.558 2.598 0 40 JFAB O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1CCN1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1 20479081 ZUVXXZLBFXDALY-JWWGGVBKSA-N 452.555 2.878 0 40 JFAB C[C@@H](OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCCC1)C(=O)NCc1ccc(F)cc1 20992558 SFKBYBPIPUQPOE-QGZVFWFLSA-N 491.585 2.928 0 40 JFAB 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2.844 0 40 JFAB CC[C@@H](C(=O)NCc1cccc(CN2CCOCC2)c1)N(c1ccc(F)cc1)S(C)(=O)=O 224734658 BNXVGBOXNGPHKF-QFIPXVFZSA-N 463.575 2.519 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)C)cc1 225589240 KGJSEIUZBVZQCJ-SFHVURJKSA-N 463.575 2.697 0 40 JFAB C[C@@H](C(=O)N(C)Cc1nc(-c2ccccc2)no1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 225596188 JROWARJCBDCQRH-ZDUSSCGKSA-N 450.467 2.828 0 40 JFAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)s2)c1 225861059 MEZGTJQARIOJRY-UHFFFAOYSA-N 484.563 2.697 0 40 JFAB O=C(COC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@@H]2C1=O)[C@@H]1C[C@H]31)Nc1ccccc1 226404937 JHUCDCNAHWRACC-FWJLSSOMSA-N 470.525 2.833 0 40 JFAB C[C@H](Oc1cc2c(=O)c(-c3ccc(OCC(=O)O)cc3)coc2cc1O[C@H](C)C(=O)O)C(=O)O 263583600 MNCOFOFVECXTNY-NWDGAFQWSA-N 472.402 2.627 0 40 JFAB COc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc(I)c1OCC(=O)O 409010620 COSKVYGGACRPJU-RIYZIHGNSA-N 494.241 2.861 0 40 JFAB COC(=O)C(=Cc1cc(Br)ccc1OS(=O)(=O)c1ccccc1)C(=O)OC 409066863 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O=C1NC2(CCCC2)C(=O)N1CCCNC(=O)[C@@]1(C(F)(F)F)CCN(Cc2ccccc2)C1 62580167 IMDVKQBPKYJABY-OAQYLSRUSA-N 466.504 2.812 0 40 JFAB COc1ccc(C2=NN(C(=O)COC(=O)[C@@H]3CS[C@@]4(C)CCC(=O)N34)[C@@H](c3ccco3)C2)cc1 105697418 PPILJHFXDVVWSW-IMWIBFENSA-N 483.546 2.963 0 40 JFAB C[C@H]1CCCN(c2nc(=O)c3c([nH]2)NC(=O)C[C@H]3C(=O)Nc2ccc(OC(F)(F)F)cc2)C1 139078795 IHEWOQODZMQRBP-SMDDNHRTSA-N 465.432 2.969 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C 222569312 XNZSKWAWIWBIFU-SFHVURJKSA-N 495.045 2.733 0 40 JFAB COCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cc(C)n(CCCN2CCOCC2)c1C 223003165 CKCYBLDNMDAPEC-GOTSBHOMSA-N 457.644 2.841 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C 223142021 FFKSXXBFKUNZMT-LJQANCHMSA-N 499.008 2.645 0 40 JFAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)NCCCN3CCc4ccccc43)s2)c1 225367294 INXWDCZCUAHZFH-UHFFFAOYSA-N 457.581 2.830 0 40 JFAB CS(=O)(=O)N(CCCC(=O)Nc1ccccc1C(=O)N1CCCC1)c1ccc2c(c1)OCCO2 225827005 PWIGKEKJXQUSSN-UHFFFAOYSA-N 487.578 2.879 0 40 JFAB O=C(C[C@]1(COc2ccccc2)CCCN(S(=O)(=O)c2ccccc2F)C1)N1CCOCC1 257276815 NVGCPDNLBKZDGN-XMMPIXPASA-N 476.570 2.925 0 40 JFAB COC[C@@H](C)NC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1Cl 408636004 OKDLVRNCWMCVQO-OAHLLOKOSA-N 452.960 2.617 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3cccc(C(=O)O)c3)c(=O)n2[C@H]1c1cccc(OC)c1 408865353 CENCMBWZCWBWTE-FNGUVFISSA-N 493.541 2.526 0 40 JFAB C[C@@H]1Oc2ccc(C(=O)C3CCN(C(=O)[C@H]4CCCN(C(=O)N5CCCC5)C4)CC3)cc2NC1=O 514467617 QVJQYHKEKGRTCY-PXNSSMCTSA-N 482.581 2.755 0 40 JFAB O=C(C[C@@H](c1ccsc1)n1cccc1)N1CCCN(S(=O)(=O)N2CCCCC2)CC1 524735465 DHWQHDWVYAPJST-FQEVSTJZSA-N 450.630 2.794 0 40 JFAB OC1(CN2CCOC[C@](O)(COc3ccc(Cl)cc3)C2)CCN(c2ccccc2F)CC1 585281780 ARLKXBAYWRKWAQ-DEOSSOPVSA-N 464.965 2.953 0 40 JFAB O=C(COc1ccc(Br)cc1)N1CCN(c2cc(C(F)(F)F)nc3ncnn23)CC1 1615612606 JDCZYRDTTQGUPJ-UHFFFAOYSA-N 485.264 2.633 0 40 JFAB O=C1[C@@H]2[C@H](C(=O)N1Cc1ccccc1)[C@]13C=C[C@H]2C(=O)N1C[C@H]1C[C@@H]3CN(Cc2ccccc2)C1 1889111453 WZELRULPBILLOZ-OVKSDGBMSA-N 467.569 2.707 0 40 JFAB Cc1ccc(-c2nnn(CC(=O)N(C[C@@H]3CCCO3)[C@@H](C(=O)NC3CCCC3)c3ccc(C)o3)n2)o1 886180 HPKHKRREHBGTFO-WMZHIEFXSA-N 496.568 2.951 0 40 JFAB Cn1c(=O)c2c(ncn2C[C@H](COCc2ccc(F)cc2)OCc2ccc(F)cc2)n(C)c1=O 970964 YDJULFYWQYMWLX-HXUWFJFHSA-N 470.476 2.514 0 40 JFAB Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2ccc(Br)c(C)c2)cc1 3272704 GWXNEYCWXVXWAI-UHFFFAOYSA-N 455.330 2.526 0 40 JFAB C[C@H]1CN(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Cl)cc2)C3=O)C[C@@H](C)O1 3294950 UAUDAAZUSUNGPS-OKILXGFUSA-N 456.882 2.933 0 40 JFAB CC(C)NC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC(=O)NCc3ccco3)[C@H](O)CC[C@H]2[C@]1(C)CO 4236614 FLGHINKGWHAKOV-LQCNHDFWSA-N 450.576 2.975 0 40 JFAB biogenic,in-vitro Cc1ccc(C)c(Cn2nnc3c(=O)[nH]c(C4CCN(S(=O)(=O)c5cccc(F)c5)CC4)nc32)c1 6161757 VKCKPSGVDQVHGA-UHFFFAOYSA-N 496.568 2.887 0 40 JFAB CC(C)CN(C(=O)COC(=O)c1ccc(C2SCCS2)cc1)[C@H]1CCS(=O)(=O)C1 8876572 FMBJKUFEUSATEB-KRWDZBQOSA-N 457.639 2.994 0 40 JFAB CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)NCC2CCC(C(=O)O)CC2)CC1 8918233 JFAMPXGRNLSLQT-KVZIAJEVSA-N 467.607 2.782 0 40 JFAB biogenic Cc1cccc(C)c1NC(=O)CNC(=O)CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1 8935797 MFJZVMIDBUAVBY-UHFFFAOYSA-N 473.473 2.625 0 40 JFAB CCOC(=O)C1=C(CSc2nnc3n(-c4ccccc4)c(=O)c4ccccc4n23)NC(=O)N[C@H]1C 9224276 PSSPEEOPIGWAOZ-AWEZNQCLSA-N 490.545 2.644 0 40 JFAB CCCCn1c(N)c(N(CCOC)C(=O)COc2cc(Cl)c(Cl)cc2Cl)c(=O)[nH]c1=O 9582766 JIIAGYUITXOHGM-UHFFFAOYSA-N 493.775 2.938 0 40 JFAB O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(c2nc(C(F)(F)F)nc3ccccc23)CC1 9665750 MSJYZHKZTLDPTJ-UHFFFAOYSA-N 480.468 2.931 0 40 JFAB Cc1ccc(NC(=O)CSc2nnc(C3CC3)n2C2CC2)cc1S(=O)(=O)N1CCOCC1 9665833 DIGMDXMKVKOMIG-UHFFFAOYSA-N 477.612 2.551 0 40 JFAB CCOc1ccc(OCC(=O)N2CCN(c3ncnc4c3nnn4-c3ccc(Cl)cc3)CC2)cc1 9849862 DCHQSOPSRBRLJJ-UHFFFAOYSA-N 493.955 2.990 0 40 JFAB CC(C)[C@@H](NC(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1)c1ccc2c(c1)OCCO2 9950310 AMXGRPVXKJRWEQ-OAQYLSRUSA-N 482.566 2.839 0 40 JFAB Cc1ccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)NCc2ccccn2)cc1 9973712 FSQXFFWZISBWEX-YADHBBJMSA-N 476.485 2.850 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)Nc2ccccc2C(=O)OCC(=O)NC(=O)NC(C)(C)C)c1 11332335 ZANIHHXNGGTYKD-UHFFFAOYSA-N 461.540 2.885 0 40 JFAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)NCCCn3ccnc3)c12 11696112 IGCXWOMJSPJOQU-IBGZPJMESA-N 478.578 2.783 0 40 JFAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccncc3)CC2)Cc2ccco2)cc1 12791653 VGCFNMLBOWJCLI-UHFFFAOYSA-N 454.552 2.523 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(C(=O)COc3c(Cl)cccc3Cl)CC2)cc1OC 12801737 QPXYUXZHJWUGBL-UHFFFAOYSA-N 489.377 2.923 0 40 JFAB CC[C@@H](C)[C@H](NC(=O)N1c2ccccc2NC(=O)[C@@H]1C(C)C)C(=O)N[C@@H](CCSC)C(=O)O 12891282 WEDOAJAGPMLNBD-XIVBQZFQSA-N 478.615 2.917 0 40 JFAB biogenic CC(C)[C@@H](NCC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1)c1cccs1 12944407 LNRJWVQTCMLDRA-HXUWFJFHSA-N 457.568 2.846 0 40 JFAB Cc1ccc(-n2nnn(CN3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)c2=S)c(C)c1 13073597 ZFVNXBVPBLTGKC-UHFFFAOYSA-N 462.576 2.518 0 40 JFAB Cc1cc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCN(c3cccc(Cl)c3)CC2)ccc1F 13371911 DDEBFVNHOKPIEO-SFTDATJTSA-N 487.018 2.549 0 40 JFAB CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)NC1CCCC1 13627957 HUQGTBJTNPQZSB-FIKGOQFSSA-N 467.607 2.816 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N[C@H](C)c1ccc(-n2ccnc2)cc1 14067663 MBRIYNXYCAKEBV-GOSISDBHSA-N 454.552 2.693 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3ccccc3F)CC2)NC(=O)N[C@@H]1c1ccc(OC)cc1 20530937 DDKALAIBTZCORZ-HSZRJFAPSA-N 468.529 2.828 0 40 JFAB C[C@H](Sc1nc2ccccc2c(=O)n1CCCO)C(=O)N1CCN(Cc2ccccc2)CC1 22373827 MONXRHMEGAGXHB-IBGZPJMESA-N 466.607 2.604 0 40 JFAB COc1ccccc1[C@H](CNC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1)N1CCCC1 24550354 ZHSIKAQPGCWJJE-PXNSSMCTSA-N 451.523 2.730 0 40 JFAB COC(=O)c1ccccc1NC(=O)CSc1nnc2nc(O)c(Cc3ccc(C)cc3)nn12 27299284 GXMSRJQBJDGXSR-UHFFFAOYSA-N 464.507 2.642 0 40 JFAB CS(=O)(=O)N(CC(=O)Nc1ccc(N2CCCC2=O)cc1)c1cccc(Br)c1 30848537 HZVYESVMRXBCKC-UHFFFAOYSA-N 466.357 2.981 0 40 JFAB COc1ccc(CNC(=O)CN2CCc3[nH]c4c(OC)ccc(Cl)c4c(=O)c3C2)cc1OC 33278736 WVCOIXDUPQPRFC-UHFFFAOYSA-N 471.941 2.882 0 40 JFAB CCOC(=O)[C@@H](C)Oc1ccc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OCC 34807629 BEYMUEDAKPBGRS-RQNDZEIBSA-N 486.477 2.888 0 40 JFAB COc1ccccc1Nc1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1ccc(NC(C)=O)cc1)CC(=O)N2 40400035 HSRDHZPSNHWQRH-HNNXBMFYSA-N 462.466 2.545 0 40 JFAB COc1ccc(OC)c(N(CC(=O)NCc2ccc(CN3CCCCC3)cc2)S(C)(=O)=O)c1 44873790 YIWGFGNSGNSMRW-UHFFFAOYSA-N 475.611 2.772 0 40 JFAB COC(=O)C1=C(CN2CCN(c3cccc(OC)c3)CC2)NC(=O)N[C@H]1c1cccc(Cl)c1 57415090 GYBNERMLSAOXQY-QFIPXVFZSA-N 470.957 2.952 0 40 JFAB Cc1cc(=O)n(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c(N2CCc3ccccc3C2)n1 57506607 YKYNOKBGXWRCBA-UHFFFAOYSA-N 461.541 2.602 0 40 JFAB CN1CCN(c2cc(CNC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccn2)CC1 59302342 ILAOHVZKMNDDKO-UHFFFAOYSA-N 462.520 2.884 0 40 JFAB CCOc1ccc(NC(=O)CN2CCN(c3ccccc3C)CC2)cc1S(=O)(=O)N1CCCC1 61695594 AYAOWLPHWMGEPX-UHFFFAOYSA-N 486.638 2.939 0 40 JFAB C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)N1CCCN(C(=O)Nc3cccc(Cl)c3)CC1)C2=O 62580394 FILPEIHJLLLPHX-MWTRTKDXSA-N 475.977 2.907 0 40 JFAB O=C(CSc1cc(-n2ccc(C(=O)NC3CC3)n2)ncn1)NCc1ccccc1Br 67225656 UGBNMPCBSDUZKQ-UHFFFAOYSA-N 487.383 2.726 0 40 JFAB CC[C@@H](c1nnnn1C[C@H]1CCCO1)N(CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O 95202033 QAHPPMOIRKIBLA-RTWAWAEBSA-N 454.575 2.646 0 40 JFAB CC(C)[C@H](NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1)C(=O)NCc1ccccn1 101477360 ZHGGRNBPOCCFTM-MZKRTTBSSA-N 486.638 2.624 0 40 JFAB CCCCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H]([C@H](O)c1ccc(Cl)cc1)N[C@@]21C(=O)Nc2ccccc21 103088005 FCCFRZPQNNQUST-JAUHRSLLSA-N 453.926 2.594 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1ccc(NS(C)(=O)=O)cc1Cl 216460895 XYTNGFIGACJQOD-UHFFFAOYSA-N 487.987 2.757 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 222556433 MNDXMQQZSDYMGO-KRWDZBQOSA-N 466.003 2.886 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 222938008 LTNQJKIORDWWLD-IBGZPJMESA-N 466.003 2.968 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O 223131680 WETYAZPSMIIKED-NRFANRHFSA-N 494.013 2.862 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 224001895 IHGGAGBDDYDHNW-INIZCTEOSA-N 482.002 2.523 0 40 JFAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 225401589 QURRWHCLPWZZRH-JOCHJYFZSA-N 493.601 2.934 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 225421693 CVEPRULDRIYVRO-KRWDZBQOSA-N 463.575 2.878 0 40 JFAB Cc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)ncc1C(=O)N(CC(=O)O)Cc1ccc(F)cc1 257308169 TVRQPZHZTNNRTP-UHFFFAOYSA-N 487.532 2.708 0 40 JFAB O=C(c1cccc(OCCN2CCOCC2)c1)N1CCC[C@H](Cc2ccc3nccn3n2)CC1 257315325 VAVMKHSERMEIOP-NRFANRHFSA-N 463.582 2.925 0 40 JFAB COc1ccc(CCNC(=O)[C@H]2CN(C)C[C@@H]2c2ccc(CNCc3cnc(OC)nc3)cc2)cc1 257334819 YHMMQKCORVFRPC-FTJBHMTQSA-N 489.620 2.788 0 40 JFAB CCn1cc(C(=O)N2CC[C@H](Oc3ccc(Cl)cc3)[C@@H](CC(=O)N3CCN(C)CC3)C2)c(C)n1 257343904 ZUVKCNDQNQCLIV-CVDCTZTESA-N 488.032 2.939 0 40 JFAB CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 261003387 SBEQCZVMPVFKCB-MOPGFXCFSA-N 477.602 2.966 0 40 JFAB CC(=O)Nc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)cc1 408653730 AMFJLIIALOCCDX-ZCVTWQBDSA-N 473.485 2.752 0 40 JFAB COc1cccc(OC)c1C(=O)NN1C[C@@H](C(=O)OCC(=O)Nc2cccc3ccccc23)CC1=O 408664353 ZKILOHSJUKLGSJ-KRWDZBQOSA-N 491.500 2.532 0 40 JFAB CC(C)CNC(=O)c1ccccc1NC(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O 408704367 MNLFKVPCCVAPEP-UHFFFAOYSA-N 475.567 2.986 0 40 JFAB O=C(CSc1nnc(CN2CCOCC2)n1-c1ccccc1)Nc1ccccc1N1CCOCC1 409207997 DQZCSGNVXBHZPF-UHFFFAOYSA-N 494.621 2.667 0 40 JFAB COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(Br)cc(OC)c2O)C1=O 409241476 NQOVJSVWQLOLFN-RIYZIHGNSA-N 476.283 2.703 0 40 JFAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1nnnn1C1CCCC1)C[C@@H]1CCCO1)OCCO3 1373766 AFBOCINYSNOPJH-IBGZPJMESA-N 466.542 2.582 0 40 JFAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1 3298047 ALFQTVRJAXCDKJ-CQSZACIVSA-N 479.580 2.678 0 40 JFAB COc1ccc(C(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(Cl)cc3Cl)C2)cc1 8927422 OCNBQFBBARVGAP-CYBMUJFWSA-N 465.289 2.921 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nnnn3-c3ccccc3)[C@@H]2C(C)C)cc1 9227634 FWDKUEJSPYEKDT-NRFANRHFSA-N 486.623 2.578 0 40 JFAB CS(=O)(=O)N1CCC2(CC1)Oc1ccccc1[C@@H]1CC(c3ccc4c(c3)OCCO4)=NN12 9290571 FZVZOWLUCSXCTK-IBGZPJMESA-N 455.536 2.753 0 40 JFAB C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)NCc1cccc(Cl)c1 9435761 AQBXBVIPKVXNNG-INIZCTEOSA-N 463.987 2.562 0 40 JFAB O=C(CN1C(=O)NC2(CCCC2)C1=O)OCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1 9467654 XLUCZOUVVHFSKG-UHFFFAOYSA-N 452.492 2.559 0 40 JFAB COCCn1c(C)cc(C(=O)COC(=O)[C@H](CCSC)N2C(=O)c3ccccc3C2=O)c1C 9613377 TUMBTOZRLGXJHI-FQEVSTJZSA-N 472.563 2.895 0 40 JFAB O=C(COc1ccccc1C(=O)NCc1ccccc1)NC(=O)NC[C@H]1COc2ccccc2O1 9712586 SZLPXZXEOXRGQO-IBGZPJMESA-N 475.501 2.661 0 40 JFAB CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OS(=O)(=O)c1cc(C)c(C)cc1OC 9761729 ICJDNIKMDWUQAG-UHFFFAOYSA-N 476.482 2.941 0 40 JFAB COC(=O)c1c(NC(=O)c2ccc(N3C(=O)CCC3=O)cc2)sc2c1CCN(C(=O)OC)C2 9762035 JTQUPHBRPZNGSY-UHFFFAOYSA-N 471.491 2.565 0 40 JFAB COCCCN(C(=O)c1ccc(-c2ccc(C(C)=O)cc2)o1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 9780804 UBYPBLJJJNNWKM-UHFFFAOYSA-N 482.537 2.921 0 40 JFAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccc(Cl)cc3)CC2)N[C@@H]1c1ccccc1OC 10157524 XKNMFHHDWSQDOX-LEWJYISDSA-N 470.957 2.877 0 40 JFAB CCc1cccc2sc(N3CCN(C(=O)CS(=O)(=O)c4ccc(OC)cc4)CC3)nc12 10219419 WKWZOSBVPAUBBT-UHFFFAOYSA-N 459.593 2.990 0 40 JFAB COc1cccc(NC(=O)Cn2nc(-c3ccco3)c3sc(N4CCOCC4)nc3c2=O)c1 11666300 IDBCHFWSTNEAIJ-UHFFFAOYSA-N 467.507 2.597 0 40 JFAB CCOc1ccc(NC(=O)CNc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)cc1 12536513 WNUOTXNENSWIJZ-UHFFFAOYSA-N 488.610 2.757 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(OC(C)C)c(NC(=O)CCn2nnc3ccccc3c2=O)c1 12816564 HDGHRLGHIGXPLC-UHFFFAOYSA-N 487.582 2.638 0 40 JFAB O=C1[C@H]2CCCC[C@@H]2C(=O)N1CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 13059072 GEPNSJIWCIAIQW-GJZGRUSLSA-N 493.935 2.798 0 40 JFAB Cc1ccc2c(COC(=O)CCNS(=O)(=O)c3ccc4c(c3)OCCCO4)cc(=O)oc2c1 13097914 LXKMTKZRAABKOA-UHFFFAOYSA-N 473.503 2.675 0 40 JFAB Cc1cccc(-c2nc(SCC(=O)Nc3c[nH]c(=O)[nH]c3=O)c3cnn(-c4ccccc4)c3n2)c1 13561699 MEYWCDQCSXJCCP-UHFFFAOYSA-N 485.529 2.898 0 40 JFAB COC(=O)c1ccc(Cl)c(NS(=O)(=O)c2ccc(N3C(=O)[C@@H](C)CS3(=O)=O)cc2C)c1 13689865 UPSPPWRKSANRPH-LBPRGKRZSA-N 486.955 2.548 0 40 JFAB COc1ccccc1-c1nc(S(=O)(=O)c2ccc3c(c2)OCCO3)c(N2CCN(C)CC2)o1 13727064 VIPRFSIPUQXIBK-UHFFFAOYSA-N 471.535 2.706 0 40 JFAB CC(C)Cn1c(N)c(C(=O)COC(=O)/C=C/c2ccc(-c3ccccc3)s2)c(=O)n(C)c1=O 15520115 RCIHYEXIJAMWPT-ZRDIBKRKSA-N 467.547 2.953 0 40 JFAB COc1ccc(CN2C(=O)[C@@H]3[C@@H](C(C)C)N[C@]4(C(=O)Nc5c(Cl)cccc54)[C@@H]3C2=O)cc1 15957771 AVFBUDDCGRBDQG-RGKFVRLKSA-N 453.926 2.925 0 40 JFAB biogenic COc1cc(OC)cc(C(=O)N2CCN(Cc3nc4sc5c(c4c(=O)[nH]3)CCCC5)CC2)c1 15972800 LRNVZIKCIUVQEV-UHFFFAOYSA-N 468.579 2.839 0 40 JFAB COc1cc(-c2nnc(NC(=O)CS(=O)(=O)c3ccc(Cl)cc3)o2)cc(OC)c1OC 16047926 DSTQNRVURXFTNT-UHFFFAOYSA-N 467.887 2.828 0 40 JFAB COC(=O)[C@@]1(c2ccccc2)OP2(N(C)C)(OCCN2C)O[C@]1(C(=O)OC)c1ccccc1 17131032 LAEAKQNFEZGNHD-ZRZAMGCNSA-N 476.466 2.822 0 40 JFAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(CCN1CCOCC1)[C@H]3c1ccccc1OC 20308519 JASHXCUROACJJO-QFIPXVFZSA-N 450.491 2.688 0 40 JFAB O=C(CN1CCN(Cc2nc3scc(-c4ccc(F)cc4)c3c(=O)[nH]2)CC1)N1CCCC1 22226131 ASTBGBXKKIDJMK-UHFFFAOYSA-N 455.559 2.531 0 40 JFAB CCN(CC)c1ccc(S(=O)(=O)N(CC)CC)cc1NC(=O)Cn1c(C)csc1=O 22559552 XAOFVSXJRUTDTN-UHFFFAOYSA-N 454.618 2.734 0 40 JFAB O[C@H](COCc1ccc2c(c1)OCO2)CN1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1 27208499 KDDPOGNTCVUIIW-FQEVSTJZSA-N 486.956 2.814 0 40 JFAB CSCC[C@H](NC(=O)C1=NN(c2ccc(F)cc2)[C@@H](C(N)=O)C1)c1nc2ccccc2[nH]1 29975937 BMKQAQKRYFQRDE-PKOBYXMFSA-N 454.531 2.733 0 40 JFAB O=C(CN1CCN(S(=O)(=O)c2cccs2)CC1)Nc1ccccc1C(=O)Nc1ccccc1 34886181 SQWFUVOGJYYIPJ-UHFFFAOYSA-N 484.603 2.945 0 40 JFAB C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)O)[C@H](C)O)CC[C@]4(C)[C@@H]3CC[C@@]21C 35361836 ZPIRFHWAOIDNJC-OPXBYQMUSA-N 486.609 2.636 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N[C@@H](C)C(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 62273497 JPUQYBNIHLWQLQ-IBGZPJMESA-N 497.621 2.919 0 40 JFAB COc1ccc(C(=O)Nc2ccc([C@H]3OCC(=O)N(Cc4cccnc4)[C@@H]3CO)cc2)cc1OC 72321234 GYSSBUUEYLBLCB-PXDATVDWSA-N 477.517 2.812 0 40 JFAB biogenic,in-vitro COc1ccc(N(CC(=O)Nc2ccccc2C(N)=O)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 144204323 QIQUFRSVAJWSDO-UHFFFAOYSA-N 483.546 2.945 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O 223663158 NGWZNLMYLDUXJE-SFHVURJKSA-N 473.595 2.517 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 223739920 FYDJMFUUEOTXES-KRWDZBQOSA-N 466.003 2.968 0 40 JFAB COc1ccccc1[C@@H](C)NS(=O)(=O)c1ccc(SC)c(C(=O)N2CCOCC2)c1 225006715 IYALDHNWBHISOY-OAHLLOKOSA-N 450.582 2.929 0 40 JFAB CC(C)n1c(=O)sc2cc(NC(=O)c3cccc(S(=O)(=O)N4CCN(C)CC4)c3)ccc21 225169148 WXUJZTMBPRDILT-UHFFFAOYSA-N 474.608 2.832 0 40 JFAB COc1ccc(S(=O)(=O)NCc2nc(-c3ccc(Cl)cc3)no2)cc1N1C(=O)CCC1=O 225558593 AQTDMGSRKPLUOS-UHFFFAOYSA-N 476.898 2.531 0 40 JFAB COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)C[C@H](O)[C@@]34O[C@@](O)(CC[C@@]3(C)[C@H]1C2)OC4(C)C 247985732 ZFKOTULZHLMUJE-OEQRCDOWSA-N 460.523 2.759 0 40 JFAB biogenic,in-vitro COc1ccc2c(c1)[C@H]1OCC3(CCN(S(=O)(=O)c4cnc(O)nc4O)CC3)C[C@@H]1C(C)(C)O2 257249857 JKACBFNDNSOVGH-QFBILLFUSA-N 491.566 2.616 0 40 JFAB COc1ccc(N([C@H](C)C(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1OC 260840529 WCVSBMMUPNYQAX-LSDHHAIUSA-N 464.540 2.507 0 40 JFAB COc1cc(/C=C2/NC(=O)NC2=O)c(Br)cc1OCC(=O)Nc1ccc(C)cc1 408918192 HMCBRDLIHBFYQE-VIZOYTHASA-N 460.284 2.964 0 40 JFAB O=C(Cc1ccccc1F)N1CCC([C@@H]2CCCCN2C(=O)CCN2C(=O)CCCC2=O)CC1 585183577 VSBFUYXAIDCCLZ-QFIPXVFZSA-N 471.573 2.917 0 40 JFAB COC(=O)c1ccccc1NC(=S)N(CCO)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O 895343 XRACHOVBQCNUPK-UHFFFAOYSA-N 471.535 2.523 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(CC)c4ccccc43)c(=O)n2[C@H]1c1ccc(C)cc1 2283688 XYIWTFXZDWXTJY-VFJWVMJUSA-N 487.581 2.843 0 40 JFAB CC[C@H](C)NC(=O)CSC1=Nc2ccccc2C2=N[C@H](CCC(=O)NCc3ccco3)C(=O)N12 2967590 ZIWHSZFUPVEOOO-HNAYVOBHSA-N 481.578 2.983 0 40 JFAB O=C(CCCNS(=O)(=O)c1cccc2nsnc12)OCC(=O)c1ccc(Br)cc1 3220351 NDNALOVGOSWQHB-UHFFFAOYSA-N 498.380 2.938 0 40 JFAB COc1ccc(C(=O)N[C@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5cccc(F)c5)n4)CO[C@H]23)cc1 5440134 CKGLWSGLNCEWMH-FNAHDJPLSA-N 450.470 2.668 0 40 JFAB biogenic,in-vitro CCC(C)(C)NC(=O)CN(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccc(C)cc1 8671483 XSTANNVREGNUQF-UHFFFAOYSA-N 451.614 2.668 0 40 JFAB CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc4c(c3)OCCO4)cc2)CC1 8831639 PCPVCPBEXAIKHK-UHFFFAOYSA-N 454.552 2.643 0 40 JFAB COc1cc(SC)ccc1C(=O)OCC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1C 9096928 LQBXTXPKGNNWTM-UHFFFAOYSA-N 452.554 2.771 0 40 JFAB COc1ccc(C(=O)Nc2nnc(S(=O)(=O)N(C)Cc3ccc(F)cc3)s2)cc1OC 9224662 GQAVLPJVJQMIGG-UHFFFAOYSA-N 466.516 2.767 0 40 JFAB CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CCC(C(=O)NC[C@H]2CCCO2)CC1 9410289 KIASXLJOATUNQW-YADHBBJMSA-N 471.598 2.882 0 40 JFAB CC(=O)c1ccc(N2C(SCC(=O)OCc3ccccc3)=N[C@@H]3CS(=O)(=O)C[C@H]32)cc1 9410583 RLQBMQOIDHSPDQ-WOJBJXKFSA-N 458.561 2.707 0 40 JFAB Cn1c(C[C@H]2CCS(=O)(=O)C2)nnc1SCC(=O)N[C@H](c1ccccc1)c1cccs1 9665652 RASUWVIBCMENNS-FOIQADDNSA-N 476.649 2.852 0 40 JFAB CCc1ccccc1N(CC(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1)S(C)(=O)=O 9667921 ROBCOELZCFAECD-SFHVURJKSA-N 459.568 2.563 0 40 JFAB CCn1c(CSc2nnc(-c3cccs3)n2N)nc2cc(S(=O)(=O)N(C)C)ccc21 10388533 ZDKZEAHHKAROKF-UHFFFAOYSA-N 463.614 2.633 0 40 JFAB O=C(NCCOc1ccc(-c2ccc(F)cc2)nn1)c1ccc(S(=O)(=O)N2CCCC2)cc1 10509488 SXSTZHAJSSUYOX-UHFFFAOYSA-N 470.526 2.876 0 40 JFAB CCn1c(SCC(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)nc2ccccc21 12519976 BXRREFOSTZXALN-UHFFFAOYSA-N 450.611 2.743 0 40 JFAB C[C@@H](OC(=O)c1cccnc1SC(F)F)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 12847122 HSHGFOUGCPCCQH-LLVKDONJSA-N 459.496 2.831 0 40 JFAB CN(C(=O)Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)C(c1ccccc1)c1ccccc1 12862358 ANUNHUJNJRGDJP-UHFFFAOYSA-N 465.575 2.881 0 40 JFAB O=C(CCc1ncc(-c2ccccc2)o1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 12884638 IKYUNDFMHVSWEH-UHFFFAOYSA-N 483.546 2.579 0 40 JFAB O=C(NCC1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1)Nc1ccc(F)cc1 13565376 XTRFYQOLRBQVTC-UHFFFAOYSA-N 476.574 2.885 0 40 JFAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(C=O)CC2)c2cccc(C(F)(F)F)c2)cc1 13670802 OTJOKPBWLUCFON-UHFFFAOYSA-N 469.485 2.510 0 40 JFAB COc1ccccc1OCC(=O)N1CCN(c2nc3sc4c(c3c(=O)n2C)CCCC4)CC1 13692402 HFOUUMRLAFEHPK-UHFFFAOYSA-N 468.579 2.610 0 40 JFAB Cc1nn(-c2ccccc2)c(C)c1CNC(=O)c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1 14135601 LERJZHDXGSRQEZ-OAQYLSRUSA-N 468.579 2.876 0 40 JFAB CC(C)NS(=O)(=O)Cc1ccc(CNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1 14188129 YUEISQUPPBZHKY-UHFFFAOYSA-N 466.503 2.892 0 40 JFAB CN(CC(=O)NC1CC1)C(=O)COc1c(Br)cc(Br)c2cccnc12 14242636 VASHQFLUTIQHQA-UHFFFAOYSA-N 471.149 2.876 0 40 JFAB CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cc(OC)cc(OC)c3)cc2)CC1 14271653 OWNBYUDCTMNAED-UHFFFAOYSA-N 456.568 2.889 0 40 JFAB CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCN(C)CC3)cc2c1 19941439 XWOJXLXZACEDAD-HSZRJFAPSA-N 461.545 2.601 0 40 JFAB Cc1ccc(-n2c(SCc3nc4ccccc4c(=O)n3CC(N)=O)nc3ccccc3c2=O)nc1 24511123 FXWGZTZHSNYRRJ-UHFFFAOYSA-N 484.541 2.577 0 40 JFAB CCOC(=O)C1CCN(C(=O)[C@@H](C)Sc2nnc(N3CCOCC3)n2-c2ccc(C)cc2)CC1 24774960 PSHGSETZZMRMEG-GOSISDBHSA-N 487.626 2.695 0 40 JFAB CON(C)S(=O)(=O)c1cc(C(=O)N[C@@H](c2ccccc2F)c2nccn2C)ccc1Cl 26885520 NDPGRTFURFHSSY-SFHVURJKSA-N 466.922 2.914 0 40 JFAB C[C@@H]1CN(C(=O)/C=C/C(=O)OC2CCCCC2)CCN1C(=O)/C=C\C(=O)OC1CCCCC1 31771591 IXYSMOKQINGOAW-BSJXMRLOSA-N 460.571 2.910 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccccc3OC(F)(F)F)CC2)cc1 32895748 HFNZTBFLBDYIHY-UHFFFAOYSA-N 478.514 2.979 0 40 JFAB Cn1c(CNC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)nc2ccccc21 40024501 GZFJMUVQZBKQDM-UHFFFAOYSA-N 458.448 2.563 0 40 JFAB COc1cc(NC(=O)c2ccco2)c(C(=O)N2CCN(Cc3ccncc3)CC2)cc1OC 58159076 WQIWSNKWCOYCGS-UHFFFAOYSA-N 450.495 2.902 0 40 JFAB CC(C)NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(Br)c(C(=O)O)c2)cc1 96319188 MAQFGFQPDWQXGN-UHFFFAOYSA-N 477.358 2.635 0 40 JFAB COc1ccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)c3)CC2=O)cc1 100398907 JKPKOMYUURAMBY-VRAFFPSXSA-N 472.497 2.965 0 40 JFAB COc1ccc(C(=O)COC(=O)[C@H](CC(C)C)N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1 100870646 JAZHFDVHOFZQIP-ZTMHAQLSSA-N 451.519 2.889 0 40 JFAB O=C(O)Cn1cc([C@H](C(=O)O)N2CCCN(CCc3ccncc3)CC2)c2ccc(F)cc21 110062994 OBABCTKTRNJCIG-HSZRJFAPSA-N 454.502 2.636 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NCC)cc1 222868534 KVNUJGAFRMSGLJ-QGZVFWFLSA-N 463.575 2.610 0 40 JFAB COC(=O)[C@H]1CN(C(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccccc2)c2ccccc2O1 225997258 IUQCZOGMUDLSII-XMMPIXPASA-N 494.569 2.887 0 40 JFAB CNS(=O)(=O)c1ccc(C)c(NC(=O)CN(Cc2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c1 226063560 GCSRCIXIQKOEFV-UHFFFAOYSA-N 494.422 2.610 0 40 JFAB O=C1CCCN1CCC(=O)N1CC[C@H](Oc2ccc(F)cc2)[C@@H](CC(=O)N2CCCCC2)C1 257311693 UKQIJYLOJSDQQC-UGKGYDQZSA-N 459.562 2.837 0 40 JFAB COc1ccc([C@@H]2CN(C(=O)c3cc(C)nc(C4(C)CCN(C(C)=O)CC4)n3)CCN2C)cc1 257322151 WETRCNNEBLPCNP-QHCPKHFHSA-N 465.598 2.823 0 40 JFAB COc1ccc(-c2csc(NC(=O)CN3C[C@@H](O)[C@H](Oc4cccc(C(=O)O)c4)C3)n2)cc1 257334874 YHTDXTPJRMYEAA-WOJBJXKFSA-N 469.519 2.580 0 40 JFAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N[C@H](C)COc1ccccc1OC 260760856 BPCKRRKKPOSARO-APWZRJJASA-N 450.557 2.832 0 40 JFAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 260892364 DAXQKYKDINIXES-ROUUACIJSA-N 493.601 2.932 0 40 JFAB Cc1cc(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(C)c1Br 408664698 QVILWJALDBNNJO-LGEZUQEUSA-N 475.339 2.743 0 40 JFAB CCOC(=O)C1CCN(C(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)CC1 409005662 JDJQLKJPLOLLEA-UHFFFAOYSA-N 496.626 2.829 0 40 JFAB CC(C)(C)OC(=O)C[C@@H]1C[C@H](CCNC(=O)c2c(-n3cnnn3)sc3c2CCC3)OC(C)(C)O1 583652693 VLEZSIBPMUAWAR-GJZGRUSLSA-N 491.614 2.974 0 40 JFAB COc1cc(CN2CCOC[C@@](O)(COc3cc(F)cc(F)c3)C2)ccc1OCCn1ccnc1 585287248 LLLIQEFMDOEQNZ-RUZDIDTESA-N 489.519 2.891 0 40 JFAB COc1ccc(Cn2c3c(c(O)nc2=O)C[C@@H](CC(=O)Nc2ccc(Cl)cc2)C(=O)N3)cc1 1548338390 YFCZYDIPLBRDMI-AWEZNQCLSA-N 468.897 2.799 0 40 JFAB COc1ccc(NC(=O)Cn2cnc3c(cnn3-c3ccc(Br)cc3)c2=O)cc1 1775966371 APDABSPBJRGMOT-UHFFFAOYSA-N 454.284 2.992 0 40 JFAB COc1ccc(C(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C3CCN(C(C)=O)CC3)C2)cc1 4236304 GFCAXESWBRTQAK-AZUAARDMSA-N 464.566 2.539 0 40 JFAB biogenic,in-vitro CCOC(=O)c1sc(NC(=O)CNc2cccc(S(=O)(=O)N(C)C)c2)c(C(=O)OCC)c1C 5947953 PNFNRUPTRWOEDR-UHFFFAOYSA-N 497.595 2.711 0 40 JFAB CCCCCCOc1ccc(N2C(=O)C[C@@H](NCCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1 6471995 RQATUKFWGOJNSF-JOCHJYFZSA-N 473.595 2.757 0 40 JFAB COC(=O)c1ccccc1S(=O)(=O)N(Cc1cc2ccc(OC)cc2[nH]c1=O)C[C@H]1CCCO1 8582755 PNWRQMXMOCLZFM-LJQANCHMSA-N 486.546 2.693 0 40 JFAB CC(C)CCN1C(=O)c2ccc(C(=O)O[C@@H](C)C(=O)Nc3ccc(C(N)=O)cc3)cc2C1=O 8749539 CBWUAHLNFUKELV-AWEZNQCLSA-N 451.479 2.612 0 40 JFAB CC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)[C@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)c1 8762257 WQEHTVHOAQZCJI-WMZOPIPTSA-N 483.546 2.621 0 40 JFAB Cc1ccc(N2C(=O)N(CC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)C(=O)[C@H]2C)cc1 8882740 PIBKOOQHARQWME-QGZVFWFLSA-N 455.536 2.820 0 40 JFAB COC(=O)c1sc(NC(=O)COC(=O)C[C@@H]2Sc3ccccc3NC2=O)c(C(=O)OC)c1C 8884384 LWGHUMFHEMRSBV-ZDUSSCGKSA-N 492.531 2.615 0 40 JFAB O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1cccc(S(=O)(=O)NCc2ccco2)c1 9245850 LIVLQDRAUZFARH-UHFFFAOYSA-N 452.492 2.566 0 40 JFAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)[C@@H](NC(N)=O)C(C)C)ccc1N1CCCC1 9254443 OJFAYAQNIHKKFP-NRFANRHFSA-N 489.598 2.728 0 40 JFAB CCn1cnc2c1c(=O)n(CC(=O)Nc1ccc(OC(F)F)cc1)c(=O)n2Cc1ccccc1 9464074 RQCLKMZYQQYNKU-UHFFFAOYSA-N 469.448 2.668 0 40 JFAB CC(C)Cc1nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)c2c(=O)n(C)c(=O)n(C)c2n1 9517417 NIZUOLHURFCHIC-UHFFFAOYSA-N 481.500 2.975 0 40 JFAB Cc1cc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N(C(C)C)C(C)C)c3ccccc23)no1 9519934 UDTQDNNUZGEYLH-UHFFFAOYSA-N 460.556 2.996 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)NCc2ccccc2C)c1 9749531 OWYXSFDHOPMLQJ-JOCHJYFZSA-N 471.623 2.978 0 40 JFAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)OCC(=O)N3CCN(c4ccccn4)CC3)c2)cc1 12521431 GYSYBYMGDUSFBV-UHFFFAOYSA-N 494.573 2.696 0 40 JFAB Cc1nn(CC(=O)N2CCN(c3ccccc3F)CC2)c(C)c1S(=O)(=O)N1CCc2ccccc21 12543775 BROWNWIXOIDCEP-UHFFFAOYSA-N 497.596 2.739 0 40 JFAB CCS(=O)(=O)N1CCC(NC(=O)[C@H](CCSC)NC(=O)c2ccc(Cl)cc2Cl)CC1 12783401 VQYOCECTGKDBHV-KRWDZBQOSA-N 496.482 2.775 0 40 JFAB C[C@H]1C[C@@H]1C(=O)NCC(=O)NCCN1C(=O)S/C(=C\c2ccc(Cl)cc2Cl)C1=O 12996659 UDEILJNSUNGLDT-ADTLTPAPSA-N 456.351 2.918 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)OCc3nc(-c4ccccc4)no3)CC2)cc1 13041623 CGGBHYWQXWTNKY-UHFFFAOYSA-N 457.508 2.889 0 40 JFAB COc1ccc2c(c1)CCC[C@]21NC(=O)N([C@@H](C)C(=O)Nc2ccc3c(c2)OCCO3)C1=O 13164976 SVDGNMXCEVDRDO-BSEYFRJRSA-N 451.479 2.577 0 40 JFAB COc1ccc(N(CC(=O)NCc2ccc3c(c2)OCO3)C(=O)CCC(=O)Nc2nccs2)cc1 13502005 HVAAZXBPNLTZFM-UHFFFAOYSA-N 496.545 2.949 0 40 JFAB COc1ccc(-c2cc3ccc4c(c3oc2=O)CN([C@@H]2CCS(=O)(=O)C2)CO4)cc1OC 13690793 MGORBKDAHRSVRZ-MRXNPFEDSA-N 457.504 2.816 0 40 JFAB biogenic COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N(C)Cc3cnn(Cc4ccccc4)c3)C2)cc1 14247026 PZAZAMOSRZRRBD-QFIPXVFZSA-N 482.606 2.999 0 40 JFAB COc1ccc(-n2nnc3c(N4CCN(C(=O)c5ccc(OC(C)C)cc5)CC4)ncnc32)cc1 15884044 AWPWAOLGCCPXRJ-UHFFFAOYSA-N 473.537 2.969 0 40 JFAB CC[C@@H](C)[C@H](NC(=O)CNC(=O)COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)O 15956133 BEGSKRDNRQUKSN-MYYSRTQBSA-N 466.490 2.571 0 40 JFAB biogenic COc1ccc(S(=O)(=O)[C@@H](CNC(=O)CN2C(=O)c3ccccc3C2=O)c2cccs2)cc1 16954354 FPSYUMUDSVKNNY-FQEVSTJZSA-N 484.555 2.684 0 40 JFAB COc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2ccc(Cl)cc2)cc1 16954997 XZWNCGYAESWPEQ-UHFFFAOYSA-N 498.952 2.628 0 40 JFAB CC(C)(CO)/N=C/[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O 20610548 UKNMWDWOUPXIEF-RBZGEROISA-N 475.626 2.541 0 40 JFAB biogenic CCOC(=O)C1CCN(C(=O)COc2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)CC1 22231254 TVEWYIUILDLFFT-UHFFFAOYSA-N 474.579 2.833 0 40 JFAB CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(OCC(=O)NCCCN2CCOCC2)cc1 22233311 SRRPJRMFICJFPT-UHFFFAOYSA-N 496.029 2.524 0 40 JFAB O=C(Cn1nc2c(c1NC(=O)c1ccc(Br)o1)CSC2)NC[C@H]1CCCO1 23139152 BCAVGIKKJQMVAJ-SNVBAGLBSA-N 455.334 2.533 0 40 JFAB CCOC(=O)c1ccc(N2CCN(CN3C(=O)[C@H](C)N(c4ccc(Cl)cc4)C3=O)CC2)nc1 23145188 CHPBTUIYHLNRLP-INIZCTEOSA-N 471.945 2.849 0 40 JFAB CCOC(=O)N1CCC(NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)CC1 24471306 WNNFBJCFFPAORG-UHFFFAOYSA-N 467.588 2.611 0 40 JFAB O=C(CCCCCNC1=NS(=O)(=O)c2ccccc21)NCc1cccc(NC(=O)C2CC2)c1 29422501 OKQYUBGWMDPBGV-UHFFFAOYSA-N 468.579 2.950 0 40 JFAB CC(=O)Nc1cc(C)nn1-c1ccc(NC(=O)CN2C(=O)N[C@]3(CCCC[C@H]3C)C2=O)cc1 32832428 LIPVRLUJCJXCTH-FATZIPQQSA-N 452.515 2.578 0 40 JFAB COCCOc1ccc(-c2noc([C@@H]3CCCN3Cc3ccc(S(C)(=O)=O)cc3)n2)cn1 35425478 UMZIWGUYXKVPHV-IBGZPJMESA-N 458.540 2.897 0 40 JFAB biogenic,in-vitro CCN(CC)[C@H]1N(C(=O)c2ccccc2Br)N=C2c3ccccc3S(=O)(=O)N21 59417248 VZLVZYZXZOPVRZ-IBGZPJMESA-N 463.357 2.896 0 40 JFAB COc1ccc(-c2cc3nn(CC(=O)Nc4cc(OC)c(OC)c(OC)c4)c(=O)n3c(C)n2)cc1 67226617 MSXRSIVTPJXAMP-UHFFFAOYSA-N 479.493 2.540 0 40 JFAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1[C@@H]1SCC(=O)Nc2c1c(O)nn2C1CCSCC1 96116762 LCEHDHHMYHYSCX-KSSFIOAISA-N 497.668 2.604 0 40 JFAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(C(N)=O)cc1)Cc1ccccc1 108161636 STYANQWOISHOJU-UHFFFAOYSA-N 467.547 2.932 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 222604551 XCWTVPKNMFOJDX-OAHLLOKOSA-N 469.966 2.717 0 40 JFAB CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 222891247 YAMLAHONTCODOD-KRWDZBQOSA-N 466.003 2.620 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 224248250 IAJSEVOPPDJBII-NRFANRHFSA-N 463.575 2.844 0 40 JFAB Cc1nccn1Cc1ccccc1C(=O)N1CC[C@](O)(CN2CCN(c3ccccc3)CC2)C1 257277106 NWLILZDEIZDYAE-MHZLTWQESA-N 459.594 2.639 0 40 JFAB COc1ccc(N([C@H](C)C(=O)NCc2cccc(CN3CCOCC3)c2)S(C)(=O)=O)cc1Cl 260895248 JKOGUROGWFKOSI-QGZVFWFLSA-N 496.029 2.652 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(=O)OC)cc3)c(=O)n2[C@H]1c1ccc(C)cc1 408827066 UNQNHNXYKFSJGM-FGGAIWKESA-N 476.554 2.893 0 40 JFAB COc1cc2c(cc1OC)CCN(C(=O)c1ccc3c(c1)C(=O)N(C[C@H]1CCCO1)C3=O)CC2 510282751 KWWTYLQFNDLFHM-LJQANCHMSA-N 464.518 2.720 0 40 JFAB C[C@@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)COc2ccccc2F)CC(=O)N1 643558844 GMDXVEUWRMJBOS-MRXNPFEDSA-N 491.947 2.794 0 40 JFAB COc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1 2137542 XWGRQIXELKGBIL-MSOLQXFVSA-N 479.558 2.917 0 40 JFAB biogenic CCc1cccc2c(C(=O)COC(=O)c3cccc(S(=O)(=O)N4CCN(C(C)=O)CC4)c3)c[nH]c12 2645221 DXKIPRWYYCMAPS-UHFFFAOYSA-N 497.573 2.623 0 40 JFAB C[C@H](c1ccccc1)n1c(SCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)nc2ccccc2c1=O 2651245 NAPCPKOYVBYYPW-SJLPKXTDSA-N 471.604 2.743 0 40 JFAB CCOC(=O)CN(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCCC1)c1cccc(OC)c1 6552294 MMNQAEVIWKEAIY-XMMPIXPASA-N 499.564 2.600 0 40 JFAB O=C(CSc1nnnn1-c1ccc(O)cc1)Nc1ccccc1C(=O)NCc1ccco1 8724222 YDMXNOYJASDHFB-UHFFFAOYSA-N 450.480 2.622 0 40 JFAB O=C(CN(Cc1ccccc1F)C1CC1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 8941755 UDDDAIAEETVVRD-SFQUDFHCSA-N 457.571 2.935 0 40 JFAB Nn1c(SCC(=O)Nc2ccc(Br)cn2)nnc1-c1cc(-c2ccccc2)n[nH]1 9187622 GYRHJGYTMJIDSN-UHFFFAOYSA-N 471.344 2.937 0 40 JFAB O=C(c1ccco1)N1CCN(C(=O)c2cc(S(=O)(=O)NC3CC3)c(Cl)cc2Cl)CC1 9337034 UDXYSPPQSGEFND-UHFFFAOYSA-N 472.350 2.625 0 40 JFAB Cc1c(NC(=O)[C@@H](C)Sc2nnnn2Cc2cccs2)c(=O)n(-c2ccccc2)n1C 9534548 YMCHTLHDROGHLH-CQSZACIVSA-N 455.569 2.700 0 40 JFAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CN1C(=O)N[C@](C)(c2ccc3c(c2)OCO3)C1=O 9594335 NFXDLNPQOCZROQ-XMMPIXPASA-N 461.478 2.624 0 40 JFAB CCOC(=O)c1ccccc1NC(=O)COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)OCC 9761849 SCNFPNJLCMAYSR-UHFFFAOYSA-N 483.452 2.743 0 40 JFAB O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)N[C@H](c1ccc(F)cc1)c1cccs1 9780104 NGDLBJIJSRMFPA-JOCHJYFZSA-N 475.567 2.739 0 40 JFAB COc1ccccc1[C@@H](CNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C)N1CCCC1 9798784 FFVGOMFLJFFBRH-HSZRJFAPSA-N 487.622 2.591 0 40 JFAB CCOC(=O)C1=C(CS(=O)(=O)c2ccc(Cl)cc2)NC(=O)N[C@@H]1c1cccc(OC)c1 9969262 BLVYHJCMQUVACS-LJQANCHMSA-N 464.927 2.994 0 40 JFAB O=C(CN(Cc1ccco1)[C@H]1CCS(=O)(=O)C1)Nc1ccc(I)cc1 10833848 PGGPCAARCZYXFC-HNNXBMFYSA-N 474.320 2.512 0 40 JFAB CCN(CC)CCn1c(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)nc2ccccc21 11556957 SWNHKNRMCSCDAD-UHFFFAOYSA-N 455.584 2.953 0 40 JFAB COc1cccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N(C)C[C@H]4CCCO4)cc3)o2)c1 12080564 FYTJZMYSPXMLMD-GOSISDBHSA-N 472.523 2.797 0 40 JFAB O=C(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)c1cnc2ccccn2c1=O 12541734 VZPCXPYZRLEUOY-UHFFFAOYSA-N 492.513 2.909 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)Nc3nnc(C(C)C)s3)CC2=O)cc1 12980489 JVPBOTLNASDODR-CQSZACIVSA-N 465.601 2.684 0 40 JFAB CC[C@@H](C(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1)N(c1ccc(F)cc1)S(C)(=O)=O 13686501 JVBGSCRCELVUMV-RXVVDRJESA-N 477.558 2.918 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1nc(CN2CCCCC2)cs1 14083451 XFQZQQGZSQZCJP-UHFFFAOYSA-N 464.613 2.711 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(O)c3)c(=O)n2[C@H]1c1ccccc1OC 14257309 RFIRGSVLAMMNGA-YMFQVDJJSA-N 450.516 2.513 0 40 JFAB CN(CC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)S(=O)(=O)c1ccc(F)cc1 16187660 BOSMLPWXEHZCCF-UHFFFAOYSA-N 459.465 2.814 0 40 JFAB CCn1cc(C(=O)N2CCN(C(=O)c3ccc(OC)cc3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 16838987 ZXOVKEFSEBKEDY-UHFFFAOYSA-N 485.544 2.766 0 40 JFAB CN(C)C(=O)CSc1ccccc1C(=O)OCC(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O 17184349 ZRVQUVXBWYBUOJ-UHFFFAOYSA-N 490.603 2.619 0 40 JFAB CCCCn1c(N)c(N(Cc2ccco2)C(=O)Cn2c(CC)nc3ccccc32)c(=O)[nH]c1=O 17344072 NLQRUOOMHRHNQQ-UHFFFAOYSA-N 464.526 2.657 0 40 JFAB CCOc1ccc(S(=O)(=O)NCCC(=O)NC[C@@H](c2ccc(OC)cc2)N2CCCC2)cc1 17911333 WRILWZNSNIWCPH-QHCPKHFHSA-N 475.611 2.716 0 40 JFAB COc1ccc([C@@H](C)NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1OC 19931814 MLRYAYXPGLVSCL-CWTRNNRKSA-N 454.932 2.762 0 40 JFAB CCN(c1ccc(OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1)S(=O)(=O)c1ccccc1 19937927 AWPZRQWZLUWDAS-UHFFFAOYSA-N 489.575 2.567 0 40 JFAB COCCn1nnnc1[C@@H](c1cc2ccc(C)cc2[nH]c1=O)N1CCN(c2ccc(F)cc2)CC1 19973009 LVGYQQPNDYIVJL-HSZRJFAPSA-N 477.544 2.520 0 40 JFAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCCCOC(C)C)cc1OC 20005624 DISYRWOWPULAST-HXUWFJFHSA-N 464.584 2.525 0 40 JFAB CCOC(=O)[C@@H]1C(=O)N(CCOC)c2nc3ccccc3n2[C@@H]1c1cc(OC)c(O)c(OC)c1 20802499 VNWLMACCFMIOPO-VQTJNVASSA-N 469.494 2.521 0 40 JFAB CC(C)c1ccccc1N(CC(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)S(C)(=O)=O 22427714 LNWZJTJTSYLRLU-MRXNPFEDSA-N 452.598 2.857 0 40 JFAB COc1ccc([C@@H](c2nnnn2C[C@H]2CCCO2)N2CCN(C3CCCC3)CC2)c(OC)c1 22929005 KTWILKWYLMIZCO-OFNKIYASSA-N 456.591 2.519 0 40 JFAB O=C(Nc1ccc(-n2cccn2)nc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1 24769156 LFDMPALIISUGBX-UHFFFAOYSA-N 496.593 2.531 0 40 JFAB Cc1cc(C(=O)N2CCc3cc(S(=O)(=O)N4CCCCC4)ccc32)c2c(C)nn(C)c2n1 25054264 CSHNXCARMMVYSH-UHFFFAOYSA-N 453.568 2.963 0 40 JFAB O=C(OCc1cc(=O)n2ccsc2n1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 32896029 SXKAJAQAHIRDEM-UHFFFAOYSA-N 467.528 2.864 0 40 JFAB NC(=O)[C@@H]1Cc2ccccc2CN1CC(=O)N(Cc1cccs1)c1ccc2c(c1)OCCO2 35489036 CYPYYBOOYFMZSN-NRFANRHFSA-N 463.559 2.965 0 40 JFAB Cc1cccc(Cn2c(N3CCN(Cc4c(F)cccc4Cl)CC3)nc3c2c(=O)[nH]c(=O)n3C)c1 56952650 RHJWANHXDKUHIJ-UHFFFAOYSA-N 496.974 2.895 0 40 JFAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1nnnn1Cc1ccc(F)cc1)C[C@@H]1CCCO1)OCO3 57643321 GRQHOAHYSUOROY-FQEVSTJZSA-N 492.511 2.612 0 40 JFAB O=C1[C@@H]2N=NN(Cc3nc(-c4cccc(Br)c4)no3)[C@H]2C(=O)N1c1ccccc1 101109411 VKYGBRBUGZDWPM-HZPDHXFCSA-N 453.256 2.993 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 223006036 PULHIDJRVLWIPY-HXUWFJFHSA-N 466.003 2.822 0 40 JFAB C[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 223113490 NHFYCVQRUQXBLI-SFHVURJKSA-N 477.602 2.966 0 40 JFAB CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O 223497864 SRBPPJYORAYIMR-QHCPKHFHSA-N 489.638 2.837 0 40 JFAB CCn1c(=O)sc2cc(NC(=O)c3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)ccc21 225093812 WEFCCNUTAHFALA-UHFFFAOYSA-N 461.565 2.665 0 40 JFAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 225407112 HZNDUTZIAYTQBK-JOCHJYFZSA-N 493.601 2.934 0 40 JFAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 225581871 ZRVZVPMPBJSQHL-INIZCTEOSA-N 467.538 2.673 0 40 JFAB O=C(Nc1nnc(S(=O)(=O)NCc2nc(-c3ccc(Cl)cc3)no2)s1)c1ccccc1 225676633 DAOAZDNSYJFEAP-UHFFFAOYSA-N 476.927 2.972 0 40 JFAB COC(C)(C)C(=O)N1CC[C@H](Oc2cccc(Cl)c2)[C@@H](CC(=O)N2CCN(C)CC2)C1 257328207 XEPNKFDLMUXJLJ-PXNSSMCTSA-N 451.995 2.525 0 40 JFAB O=C(Cn1cc(C(=O)C(=O)N2CCOCC2)c2ccccc21)NCCOc1ccc(Cl)cc1 408569157 ZERUITXNBGUNQG-UHFFFAOYSA-N 469.925 2.531 0 40 JFAB CCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(C(C)=O)cc3)CC2=O)cc1 408655818 MHOQEQDZTSJTLO-SFHVURJKSA-N 452.463 2.601 0 40 JFAB COc1cc([C@@H]2NC(SCC(N)=O)=NC(C)=C2C(=O)Nc2ccccc2)cc(OC)c1OC 408989136 KDXIHBJGKQPSOI-FQEVSTJZSA-N 470.551 2.844 0 40 JFAB CCOC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)CC1 409369912 HLRNXDYVIRYKOU-UHFFFAOYSA-N 460.552 2.976 0 40 JFAB COc1cc([C@@H](CC(=O)NCCc2cn3c(n2)SCC3)c2oc(C)cc(=O)c2O)ccc1O 524729861 MECFODDUSBVBJV-MRXNPFEDSA-N 471.535 2.551 0 40 JFAB biogenic COc1ccc([C@@H](CC(=O)NCCn2cnc3ccccc3c2=O)c2oc(C)cc(=O)c2O)cc1 1547139620 VXCNOZXXMMYAEN-HXUWFJFHSA-N 475.501 2.711 0 40 JFAB biogenic O=C(OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1c2c(nc3ccccc13)CCCC2 2642945 ZQULRZLYWHJCFV-UHFFFAOYSA-N 493.585 2.804 0 40 JFAB O=C(OCC(=O)N1CCCCCC1)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 3317652 KCTDTMUPZVPIRV-UHFFFAOYSA-N 456.564 2.993 0 40 JFAB COC[C@H](C)n1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCC3)nc2ccccc2c1=O 3372904 YDVPRVPWFKSZCR-LBPRGKRZSA-N 472.592 2.984 0 40 JFAB COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2n[nH]c(=O)c3ccccc23)cc1 3423606 JYLOXEVHXRSIMQ-UHFFFAOYSA-N 450.476 2.985 0 40 JFAB COC(=O)C(=O)[C@]1(C2=Nc3nnc(NC(=O)Nc4ccc(Cl)cc4)n3C2=O)CCCCCC1=O 5664363 UFEXCFURTZFYPW-OAQYLSRUSA-N 486.872 2.564 0 40 JFAB O=C(Nc1c2c(nn1-c1ccccc1)C[S@](=O)C2)c1ccc(S(=O)(=O)N2CCCC2)cc1 6184142 KDQHRLHJSQEUSL-HKBQPEDESA-N 470.576 2.671 0 40 JFAB CCn1c(=O)c2sccc2n2c(CCC(=O)N3CCN(c4ccc(C(C)=O)cc4)CC3)nnc12 8592418 CADZQMCVPDTLRZ-UHFFFAOYSA-N 478.578 2.610 0 40 JFAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1nnnn1C[C@@H]1CCCO1)C1CCCCC1)OCO3 8617337 NSGSQTZXSSENSC-IBGZPJMESA-N 466.542 2.757 0 40 JFAB O=C(Nc1ccc2c(c1)OCCO2)[C@@H]1[C@@H]2C(=O)N(CCc3c[nH]c4ccccc34)C[C@]23C=C[C@H]1O3 8879151 RFWKHZIFANURJB-IFZRMHHFSA-N 471.513 2.902 0 40 JFAB biogenic CN(C)C(=O)c1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccccc3Br)C2=O)cc1 8888725 DHTYGCQXSDIAHS-NRFANRHFSA-N 473.327 2.557 0 40 JFAB O=C(CN1C(=O)N[C@]2(CCCc3sccc32)C1=O)Nc1ccc2nc(N3CCOCC3)sc2c1 8982794 SYZWZBUYKNTOML-QHCPKHFHSA-N 497.602 2.917 0 40 JFAB O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccc(S(=O)(=O)N2CCCC2)cc1 9096786 FGWFZBOCQSKUFV-UHFFFAOYSA-N 477.608 2.898 0 40 JFAB CC[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)c2ccc3c(c2)CCN3S(=O)(=O)CC)C1=O 9501498 UZLYAUAMQXNHEQ-HSZRJFAPSA-N 473.526 2.578 0 40 JFAB O=C(NCc1ccccc1)c1ccccc1OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 9516712 UGBVZZCRZIGKRW-UHFFFAOYSA-N 493.585 2.529 0 40 JFAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)c2nc3nccc(C)n3n2)cc1 9562514 WJRGBNYLXBJCPS-NRFANRHFSA-N 470.489 2.976 0 40 JFAB C[C@H](Sc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2o1)C(=O)Nc1ccc2c(c1)OCO2 9580959 IBOCPNVSLIOMQO-ZDUSSCGKSA-N 491.547 2.697 0 40 JFAB Cc1nn(Cc2ccccc2Cl)c(C)c1/C=C/C(=O)OCC(=O)NCCN1C(=O)CSC1=O 9592699 IWFDDXBDGRGKBN-BQYQJAHWSA-N 490.969 2.570 0 40 JFAB CCOc1ccc(CCNC(=O)c2nnn(CC(=O)Nc3cc(C)ccc3C)c2N)cc1OCC 9678072 DHEODXGLOQGNSR-UHFFFAOYSA-N 480.569 2.886 0 40 JFAB Cc1ccc2c(COC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3F)cc(=O)oc2c1 9703476 AVBZHOWLYPYUAR-UHFFFAOYSA-N 461.467 2.618 0 40 JFAB CCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2cc(F)ccc21 9724187 QWYNNLURPUMBHX-GYHWCHFESA-N 493.582 2.640 0 40 JFAB COc1ccc(C[C@@]2(C)NC(=O)N(CC(=O)Nc3ccccc3OC(F)F)C2=O)cc1OC 9726563 HYEFWHOJKIIFRL-JOCHJYFZSA-N 463.437 2.797 0 40 JFAB O=C(Cn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O)NC1CCCCC1 9729521 FAEUNSNEYRLRID-UHFFFAOYSA-N 471.561 2.905 0 40 JFAB C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1ccc3nc(N4CCOCC4)sc3c1)C2=O 9767401 OXGAGFKBCALSJM-FPTDNZKUSA-N 457.556 2.572 0 40 JFAB CN(C[C@H]1COc2ccccc2O1)C(=O)CN1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O 9846560 QBKLCOQVRBAVNR-DWACAAAGSA-N 485.540 2.975 0 40 JFAB COC(=O)[C@@H](C)NC(=O)c1ccc(OC)c(S(=O)(=O)Nc2ccc(Br)cc2)c1 12535951 MSLGXGZCEJMNGA-LLVKDONJSA-N 471.329 2.550 0 40 JFAB O=C(OCc1cc(F)cc2c1O[C@@H](c1ccccc1)OC2)C1=CN2CCS(=O)(=O)N=C2C=C1 12771975 MGKVCMGYQVCPIL-QHCPKHFHSA-N 470.478 2.974 0 40 JFAB CC(C)NC(=O)c1ccc2c(c1)N(CC(=O)N1CCN(c3ccccc3F)CC1)C(=O)C(C)(C)O2 12875900 GJJOXPOGVIOCLF-UHFFFAOYSA-N 482.556 2.817 0 40 JFAB Cc1c(C)c2c(OCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)cc3c(c2oc1=O)CCC(C)(C)O3 12898102 RCMLLVRBKDBLTK-HNNXBMFYSA-N 463.552 2.538 0 40 JFAB biogenic Cc1cc(I)ccc1NC(=O)CN(Cc1ccco1)[C@H]1CCS(=O)(=O)C1 12913118 LKUXTCNMWSVLQK-HNNXBMFYSA-N 488.347 2.820 0 40 JFAB COCCn1cnc2c1c(=O)n(CCOc1ccc(Cl)cc1)c(=O)n2Cc1ccccc1 13133873 NHTABVRGOCSIBL-UHFFFAOYSA-N 454.914 2.787 0 40 JFAB C[C@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1ccco1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 13510408 IKZIMWVZZMEZAT-BEFAXECRSA-N 478.509 2.779 0 40 JFAB Cc1cc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c(C)n1S(=O)(=O)c1ccccc1 13585997 JISRWMKQTADUIC-UHFFFAOYSA-N 473.620 2.848 0 40 JFAB COc1ccccc1[C@@H](CNC(=O)c1ccc(C)c(S(=O)(=O)N2CCOCC2)c1)N1CCCC1 15690934 YPWRSTIZKYBPAH-JOCHJYFZSA-N 487.622 2.591 0 40 JFAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(CCN1CCOCC1)[C@@H]3c1ccccc1OC 20308517 JASHXCUROACJJO-JOCHJYFZSA-N 450.491 2.688 0 40 JFAB O=C(NCc1cccnc1)c1ccccc1NS(=O)(=O)c1ccc(N2CCCC2=O)cc1 20460260 CVTCTQOMZARSTN-UHFFFAOYSA-N 450.520 2.939 0 40 JFAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)COC(=O)CN2CSCC2=O)cc1OC 22504679 HHIPTTRVEGJXLL-MRXNPFEDSA-N 489.575 2.519 0 40 JFAB CCn1c(=O)n(CC(=O)c2ccc(Br)cc2)c(=O)c2c3c(cnc21)C(=O)CCC3 22610560 NNYQFYJNURJCHM-UHFFFAOYSA-N 456.296 2.743 0 40 JFAB COc1ccc(OC)c([C@H](c2nnnn2C[C@H]2CCCO2)N2CCN(Cc3ccccc3)CC2)c1 22929067 QWYXOPHCPNTHRT-RCZVLFRGSA-N 478.597 2.777 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@@H](c3ccccc3)N3CCOCC3)CC2)cc1 24759804 ZVNWNLLXQWVORF-DEOSSOPVSA-N 471.623 2.585 0 40 JFAB CN1CCN(C[C@H](CN2C(=O)c3ccccc3C2=O)OC(=O)/C=C/c2ccc(Cl)cc2)CC1 28293218 XXVFFGVZIQINDP-OJLWIZQOSA-N 467.953 2.809 0 40 JFAB O=C(NCc1ccc(CN2CCOCC2)cc1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl 29716267 VYDBIMCRTSYLOY-UHFFFAOYSA-N 478.014 2.887 0 40 JFAB O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1cc(C2CC2)nn1-c1ccccc1 30576808 SAQMJQDMYACQEX-UHFFFAOYSA-N 465.579 2.695 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2nc(-c3ccc4c(c3)OCO4)cs2)cc1 32970967 ASJWJSAZBITTRH-GFCCVEGCSA-N 488.547 2.803 0 40 JFAB Cc1nc2n(c(=O)c1Cc1ccccc1)CN(CCN1CCOCC1)CN2c1ccc(F)cc1 38829934 XCAWRNPNZXTKAX-UHFFFAOYSA-N 463.557 2.983 0 40 JFAB Cc1ccc2c(c1)N(S(C)(=O)=O)C[C@@H](C(=O)Nc1ccccc1C(=O)NCc1ccco1)O2 38855900 DWBBEAINUDZXSW-NRFANRHFSA-N 469.519 2.684 0 40 JFAB CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)Cc1ccccc1F 40116030 QRNUDFVTFMKLCR-IRLDBZIGSA-N 470.541 2.701 0 40 JFAB CCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCc5ccccc5C4)[nH]c(=O)c32)cc1 40390667 XKODRLAZVSJOSM-LJQANCHMSA-N 487.516 2.574 0 40 JFAB O=C(Cn1cnc2nc(N3CCCC3)sc2c1=O)Nc1ccc(Br)cc1F 45970529 CTKQUFHPJPUXSO-UHFFFAOYSA-N 452.309 2.994 0 40 JFAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1N1CCN(C(=O)Cc2c(F)cccc2Cl)CC1 56936851 XNEREGVBXIUVGP-MRXNPFEDSA-N 468.982 2.543 0 40 JFAB CCOC(=O)C1=C(CN2CCN(Cc3ccccc3)CC2)NC(=O)N[C@@H]1c1cccc(F)c1 57415641 STLNTXCUTLQPCU-HSZRJFAPSA-N 452.530 2.815 0 40 JFAB CCCN(CC(=O)Nc1cc(C)nn1[C@@H]1CCS(=O)(=O)C1)[C@@H]1CCCN(Cc2ccccc2)C1 68832562 SAUIGLCLUQXKFC-DHIUTWEWSA-N 487.670 2.866 0 40 JFAB O=S(=O)(NCC[C@H](O)c1cc2ccccc2o1)c1ccc(N2CCCCS2(=O)=O)cc1 96097306 BKKHPMDJGPMKAB-IBGZPJMESA-N 464.565 2.765 0 40 JFAB CN1[C@@H](CCC(=O)NCc2ccccc2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1cccc(Cl)c1 96536586 OHBCKUNRRBAYFI-ZDXQCDESSA-N 455.002 2.810 0 40 JFAB biogenic,in-vitro CC(=O)Nc1ccc(S(=O)(=O)Oc2cccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)c2)cc1 101513804 KPZOJZKLPOJWAB-PBFVBANWSA-N 454.504 2.948 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 222766946 XXKQVTDQNJEJFP-KFWWJZLASA-N 466.365 2.798 0 40 JFAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 222964273 YADQPDFVRPCLMT-IBGZPJMESA-N 475.611 2.795 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 223028740 MLAMMABSNSEWGY-JOCHJYFZSA-N 459.612 2.931 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 223165087 ISHDPIIVLKXYDL-LJQANCHMSA-N 466.003 2.968 0 40 JFAB COc1ccc(S(=O)(=O)N(C)CC(=O)NCCOc2ccccc2C(C)C)cc1OC 223835117 USESFQHWWJVQCX-UHFFFAOYSA-N 450.557 2.643 0 40 JFAB CCn1c(=O)sc2cc(NC(=O)[C@@H](C)N(c3ccc(OC)c(OC)c3)S(C)(=O)=O)ccc21 225115180 NWTUQARMAMQRHQ-CYBMUJFWSA-N 479.580 2.893 0 40 JFAB CCOc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NC[C@@H]4CCCO4)CC3=O)cc2)cc1 408580560 RGRJCZOQCVWXML-MBSDFSHPSA-N 481.549 2.751 0 40 JFAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)c2ccccc2)cc1 408626348 WSJZDQXGYFQAFZ-UHFFFAOYSA-N 480.546 2.720 0 40 JFAB CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccccc3OC)C2)cc1 408660593 USMAIBJYCSWBIG-QGZVFWFLSA-N 454.479 2.797 0 40 JFAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCC(C(N)=O)CC1)c1cc(C)cc(C)c1 409389560 HKSCTVDMHIVBAU-UHFFFAOYSA-N 473.595 2.540 0 40 JFAB COCCN(CC(=O)Nc1ccc(F)cc1)S(=O)(=O)c1ccc([S@](=O)(O)=NC2CC2)cc1 409416004 MDICYYGZEFCHNH-UHFFFAOYSA-N 485.559 2.564 0 40 JFAB COc1cc2cc(CN(Cc3cccnc3)C(=S)NC[C@H]3CCCO3)c(=O)[nH]c2cc1OC 895272 JWDHDJSGDNTPTI-LJQANCHMSA-N 468.579 2.996 0 40 JFAB Cn1c(=O)c2c(nc(NC[C@H](O)c3ccccc3)n2Cc2c(Cl)cccc2Cl)n(C)c1=O 2344644 RFRMFDKFBHQKBU-KRWDZBQOSA-N 474.348 2.934 0 40 JFAB CN(C(=O)CSC1=N/C(=C/c2ccccc2)C(=O)N1c1ccc(F)cc1)[C@@H]1CCS(=O)(=O)C1 2626611 AVXNNVSDCFWFIU-CVNFFVDQSA-N 487.578 2.948 0 40 JFAB CC(C)Cn1c(N)c(C(=O)COC(=O)c2ccccc2Oc2ccccc2)c(=O)n(C)c1=O 2632119 SWBOWTZJOGJAKK-UHFFFAOYSA-N 451.479 2.617 0 40 JFAB Cc1cc(NC(=O)COC(=O)c2cccc(NS(=O)(=O)c3ccc(F)c(F)c3)c2)no1 2665078 HYTIFXVSAMWXMR-UHFFFAOYSA-N 451.407 2.858 0 40 JFAB O=C(COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)c1ccc2c(c1)OCO2 3433930 KAZYGYZFMQDVFP-INIZCTEOSA-N 451.884 2.648 0 40 JFAB COc1ccccc1CNC(=O)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(COc2ccccc2)nn1 3838699 VKIUGXHPSPSGGL-CKUXNOBLSA-N 461.566 2.893 0 40 JFAB biogenic,in-vitro Cc1ccc(S(=O)(=O)N2CCC(c3nc(O)c4nnn(Cc5ccc(F)cc5)c4n3)CC2)cc1 6161796 BVLICBQHXGTQHN-UHFFFAOYSA-N 482.541 2.991 0 40 JFAB COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCCN1S(=O)(=O)c1ccc(C)cc1 8917846 FESZYSFJGXZGNV-PKTZIBPZSA-N 483.590 2.920 0 40 JFAB biogenic Cc1nc(N(CC(=O)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)S(=O)(=O)c2ccc(N)cc2)c(C)n1N 9086923 YZUYJGBWINCVHS-IPHXSNPTSA-N 477.631 2.995 0 40 JFAB C[C@@H](Nc1ccc(N2CCCC2)cc1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 9202820 YNGCTJPUIFZKOZ-GOSISDBHSA-N 458.584 2.747 0 40 JFAB CCN1CCN(c2ccc(NC(=O)CN(C)Cc3ccccc3N3CCOCC3)cc2)CC1 9604536 MKFUDSOHUJUANV-UHFFFAOYSA-N 451.615 2.736 0 40 JFAB O=C(CNc1cc(Cl)ccc1N1CCOCC1)N(C1CCCCC1)[C@H]1CCS(=O)(=O)C1 9727311 CCBHFGWVNBLALP-IBGZPJMESA-N 470.035 2.937 0 40 JFAB CCOC(=O)c1ccc(NC(=O)COc2cc(=O)n(-c3ccc(C)cc3)nc2C(=O)OCC)cc1 9761844 PLNICNLOLSLFBM-UHFFFAOYSA-N 479.489 2.912 0 40 JFAB CCn1/c(=N\C(=O)c2ccc(S(=O)(=O)N(CCOC)CCOC)cc2)sc2cccc(F)c21 11726449 FJBFJFWBRDDJDZ-ZNTNEXAZSA-N 495.598 2.886 0 40 JFAB O=C(C[C@@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)NCc2cn3ccccc3n2)cc1 12547303 WXOQWRRGDBCAMZ-IBGZPJMESA-N 476.562 2.687 0 40 JFAB COc1cc(C(=O)O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)ccc1C 12557109 WIPWERUOGAQYLJ-OAHLLOKOSA-N 470.507 2.778 0 40 JFAB Cc1ccn2c(=O)cc(COC(=O)[C@H]3CS[C@]4(c5ccc(F)cc5)CCC(=O)N34)nc2c1 12684729 SGPMCJROSFVFQG-JPYJTQIMSA-N 453.495 2.776 0 40 JFAB COc1ccc(NC(=O)CSc2nnc(C3CC3)o2)cc1S(=O)(=O)N1CCCCC1 12743171 LKXURMNUHZSIKC-UHFFFAOYSA-N 452.558 2.861 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1ccc(Cl)c(C)c1 12846463 UNUZFHBPDNHEON-UHFFFAOYSA-N 454.932 2.695 0 40 JFAB Cc1nn(CC(C)C)c(C)c1CC(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 12986277 OONLYFQPYCSDDU-UHFFFAOYSA-N 497.459 2.994 0 40 JFAB COC(=O)c1ccc(CS[C@H](C)C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 13019135 HLWPVZUHONRAKT-QGZVFWFLSA-N 462.593 2.628 0 40 JFAB O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(C(=O)c2ccccc2Cl)CC1 13108029 QMUVCGSQIGBUAW-UHFFFAOYSA-N 461.971 2.723 0 40 JFAB COc1ccc([C@@H](c2nnnn2C[C@H]2CCCO2)N2CCN(c3ccc(F)cc3)CC2)cc1OC 13504501 DEDYXPDSPHGVIC-QPPBQGQZSA-N 482.560 2.920 0 40 JFAB CC(C)(C)N1C(=O)[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O 13573978 NBHYGULQCYBWMP-UAKAABGRSA-N 453.926 2.807 0 40 JFAB COc1cc(NC(=O)C2CCN(S(C)(=O)=O)CC2)c(OC)cc1NC(=O)c1ccccc1 14110212 FWWPEUXWIUVWDE-UHFFFAOYSA-N 461.540 2.566 0 40 JFAB COCCCN(C(=O)c1c(-c2ccccc2)noc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 14508792 QWMASVOLVUNZEJ-UHFFFAOYSA-N 489.532 2.814 0 40 JFAB Cc1cccc2c(=O)n(CCC(=O)N(Cc3nc4ccccc4c(=O)[nH]3)C[C@@H]3CCCO3)cnc12 16468668 CWWQEYHYCIBWIW-SFHVURJKSA-N 473.533 2.539 0 40 JFAB CC(C)CN(C(=O)c1ccc(OC[C@H]2CCCO2)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 20969050 METWVQUQBQQIDX-LJQANCHMSA-N 458.559 2.635 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN([C@H]3CC(=O)N(c4c(C)cccc4C)C3=O)CC2)c(C)c1 21817058 QBNOWVRTHLKEPJ-FQEVSTJZSA-N 455.580 2.559 0 40 JFAB O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 22928683 UACVXQGUHNTKOE-OAQYLSRUSA-N 465.550 2.668 0 40 JFAB CN1CCN(C2(CNC(=O)COc3ccc4nc5n(c(=O)c4c3)CCCCC5)CCCCC2)CC1 22935752 BCEAHXMFRGGLDS-UHFFFAOYSA-N 481.641 2.568 0 40 JFAB O=C(CS(=O)(=O)c1ccccc1)N(CCCN1CCOCC1)c1nc2c(F)cccc2s1 22997489 JGQCLAJBUMIBAD-UHFFFAOYSA-N 477.583 2.965 0 40 JFAB COc1ccc(C(=O)N[C@@H](C(=O)NC[C@@H](c2ccc(F)cc2)N2CCOCC2)C(C)C)cc1 23426117 XVNCEBYXPBAFFQ-XZOQPEGZSA-N 457.546 2.778 0 40 JFAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)NCC2(N3CCOCC3)CCCCC2)C1=O 23736293 BGOWDDAJLHTMOM-SANMLTNESA-N 478.593 2.758 0 40 JFAB O=C(NCc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 24607413 CRRWHBLIZVOPIA-UHFFFAOYSA-N 450.944 2.927 0 40 JFAB CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)CN(Cc2cc(OC)ccc2OC)C2CC2)C1=O 27604582 OAOPLNXRRTVPMS-RUZDIDTESA-N 466.538 2.557 0 40 JFAB Cc1ccn2c(=O)cc(COC(=O)[C@@H](Cc3ccccc3)N3C(=O)c4ccccc4C3=O)nc2c1 32666369 VOHXBQZUYGZOEK-JOCHJYFZSA-N 467.481 2.954 0 40 JFAB Cc1cc(NC(=O)[C@H]2[C@H]3C(=O)N(c4cccnc4)[C@H](C(=O)NC4CCCCC4)[C@@]34C=C[C@]2(C)O4)no1 33939916 PQVKFZZNNTYWGG-JPJDGNMPSA-N 491.548 2.511 0 40 JFAB O=C(CN1CCN(c2ncccn2)CC1)N(Cc1cccs1)c1ccc2c(c1)OCCO2 35380085 VMYHXLUFQDEDTC-UHFFFAOYSA-N 451.552 2.665 0 40 JFAB CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)[C@H](C)N1CCN(C(=O)c2ccco2)CC1 35946000 ZYPMDNQQDIOWJX-HNNXBMFYSA-N 468.510 2.731 0 40 JFAB CCN1C(=O)/C(=C/c2cn(CC(=O)NC[C@H]3CCCO3)c3ccc(Br)cc23)NC1=S 39556752 HFZPDOZIGYBASO-TUBDAXHVSA-N 491.411 2.777 0 40 JFAB O=C(/C=C/c1c(Cl)nc2sccn12)OCc1cccc(S(=O)(=O)N2CCOCC2)c1 39608438 SQWMKNYCLZPHOQ-SNAWJCMRSA-N 467.956 2.827 0 40 JFAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2cc(C)nc3onc(C)c23)c1 40024779 YZYXEGZRIYQNLY-UHFFFAOYSA-N 460.512 2.666 0 40 JFAB CCOC(=O)c1[nH]c2cc3c(cc2c1NC(=O)CN1CCN(c2ccccc2F)CC1)OCO3 57063772 MSKBVNBHZCYAMS-UHFFFAOYSA-N 468.485 2.973 0 40 JFAB CCOC(=O)C1CCN([C@H](c2cc3cc(C)cc(C)c3[nH]c2=O)c2nnnn2C[C@H]2CCCO2)CC1 57589823 RXWPJYHAJHDHCN-NFBKMPQASA-N 494.596 2.675 0 40 JFAB Cc1nnc(SCC(=O)Nc2ccc(C(=O)Nc3cccc(S(N)(=O)=O)c3)cc2)n1C1CC1 62630778 BPNHLLDZTZKDRI-UHFFFAOYSA-N 486.579 2.552 0 40 JFAB CCCCS(=O)(=O)N1CCC(C(=O)N[C@@H](C(=O)OC)c2ccccc2C(F)(F)F)CC1 65536425 YUXIOIHBWDSXQS-QGZVFWFLSA-N 464.506 2.878 0 40 JFAB O=C(CSc1ncc(S(=O)(=O)c2ccc(Br)cc2)c(O)n1)NCc1ccco1 71765047 PAZUFJZKSYGOIM-UHFFFAOYSA-N 484.353 2.779 0 40 JFAB COC(=O)c1nc(NC(=O)C[C@@H]2NC(=O)c3ccccc3NC2=O)sc1CCc1ccccc1 72326315 SFGHNJSMCRZZAR-KRWDZBQOSA-N 478.530 2.794 0 40 JFAB biogenic COc1cc(OC)cc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5ccc(Cl)cc5)no4)[C@@H]3C2=O)c1 101262479 QYTJKXNYABOYMD-ROUUACIJSA-N 468.857 2.901 0 40 JFAB COc1ccc(NC(=O)CNC(=O)[C@H]2CC[C@H](CNS(=O)(=O)c3ccccc3)CC2)cc1 101490945 JUYIZJYVQSMVEO-HDICACEKSA-N 459.568 2.535 0 40 JFAB COc1ccc(C2=NO[C@H]3[C@H]4C[C@@H]([C@@H]23)[C@H]2C(=O)N(c3ccc(OC(C)=O)cc3)C(=O)[C@@H]42)c(OC)c1 101501832 RNAGIWXKFVEFRF-NWHBDHKZSA-N 476.485 2.804 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 223122242 WWFVWLZPRRAWQB-FQEVSTJZSA-N 482.002 2.668 0 40 JFAB O=C(O)c1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)c1 223153700 LAOLNQXPGADXLW-DHIUTWEWSA-N 477.590 2.875 0 40 JFAB C[C@H](NC(=O)[C@@H](C)N(c1cccc(Cl)c1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 223849409 DIBHRAZDPOQAFZ-UONOGXRCSA-N 458.989 2.775 0 40 JFAB Cc1ccc(CN(C(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)[C@@H](C)C(=O)NCC(C)C)cc1 224193345 TXZYMZTYOQNVDQ-NRFANRHFSA-N 488.654 2.797 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C 224215745 STAXJGFESRIOKW-OAQYLSRUSA-N 492.617 2.690 0 40 JFAB COc1ccc(OC)c([C@@H](C)NC(=O)[C@@H](C)N(c2ccc(OC)c(OC)c2)S(C)(=O)=O)c1 225004116 GOBFAXVJPWYXJQ-HUUCEWRRSA-N 466.556 2.753 0 40 JFAB O=c1sc2cc(S(=O)(=O)NCCCN3CCOCC3)ccc2n1Cc1ccc(Cl)cc1 225792158 BGYCOAUFDHYSKU-UHFFFAOYSA-N 482.027 2.765 0 40 JFAB Cc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N([C@H](C)C(=O)O)C(=O)[C@@H]54)[C@H]23)cc1 245235990 PNJWLTBJBFDYNO-CHNASOJYSA-N 470.572 2.691 0 40 JFAB CCCc1ccc(OCc2ccccc2)c(CN(C)[C@@H]2CC[C@@H](N3CCNC(=O)C3)[C@@H]2O)c1 257277841 NZSPDDJPKCUTTH-FKCDAAJZSA-N 451.611 2.974 0 40 JFAB COc1ccc(CN(C(=O)CN(c2ccc(F)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1 260747714 OQRUVQUIDQLYAX-QGZVFWFLSA-N 479.574 2.542 0 40 JFAB CCS(=O)(=O)N1C[C@H](C(=O)Nc2nnc(-c3ccc(OC)cc3)s2)Oc2ccccc21 260759387 BBFGKEDNVHEDIB-QGZVFWFLSA-N 460.537 2.770 0 40 JFAB Cc1cc(NC(=O)CN2C(=O)[C@@H]3[C@H](C2=O)C2(Cl)c4ccccc4C3(Cl)c3ccccc32)no1 408649980 FLECLGSILDLOOM-TUUBTQOTSA-N 482.323 3.515 0 40 JFAB COc1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 408666738 ROTGHVXAXLRJDO-HNBCFHINSA-N 476.529 2.819 0 40 JFAB O=C(O)COc1ccc(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc1I 409014642 XSZWJILDAJLGDL-NTEUORMPSA-N 464.215 2.852 0 40 JFAB CC(=O)Nc1ccc(NC(=O)CSc2nnc(CN3CCOCC3)n2-c2ccccc2)cc1 409412444 KOZAXDBLXRSKNL-UHFFFAOYSA-N 466.567 2.789 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3O)c(=O)n2[C@H]1c1ccc(C)cc1 654905 UCMMDPCCZYLUHQ-FNGUVFISSA-N 464.543 2.821 0 40 JFAB O=C(c1ccccc1)N1CCC(c2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)no2)CC1 1359416 LHDRRONDBUJZGL-UHFFFAOYSA-N 482.562 2.777 0 40 JFAB CN1C(=O)C(=C2C=C(c3ccccc3)N(CCOCCO)C3=C2CCCC3)C(=O)N(C)C1=O 1889988 JRNVXJJIBFKDQX-UHFFFAOYSA-N 451.523 2.527 0 40 JFAB COc1c2c(cc3c1[C@@H](c1c(O)n(C)c(=S)n(-c4ccccc4)c1=O)N(C)CC3)OCO2 2103575 NYSSJIXHAUREOI-SFHVURJKSA-N 453.520 2.926 0 40 JFAB biogenic Cc1cc(Cl)c2c(c1)[C@@]1(N[C@H](CCC(=O)O)[C@H]3C(=O)N([C@H](C)c4ccccc4)C(=O)[C@H]31)C(=O)N2 2129798 HWJONCYPAWENCD-WGDLYFCXSA-N 481.936 2.995 0 40 JFAB biogenic CC[C@@H](C)NC(=O)CSC1=Nc2ccccc2C2=N[C@@H](CC(=O)NCc3ccco3)C(=O)N12 2967872 QBJLQEFPQHJWTN-KDOFPFPSSA-N 467.551 2.593 0 40 JFAB CN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)c1 3242956 ZASJOFZBTPSUAW-UHFFFAOYSA-N 465.837 2.800 0 40 JFAB CC1CCN(C(=O)COC(=O)c2ccc(NC(=O)C[C@H]3SC(N4CCCC4)=NC3=O)cc2)CC1 9119982 AYJOPFYIQQJOCN-LJQANCHMSA-N 486.594 2.524 0 40 JFAB O=C(c1ccc(Br)o1)N(CCS(=O)(=O)N1CCCCC1)Cc1cccnc1 9344320 DCJHCTGZBBCALF-UHFFFAOYSA-N 456.362 2.895 0 40 JFAB Cc1ccccc1SCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1 9403506 YDXRZROKVHJODW-UHFFFAOYSA-N 491.635 2.583 0 40 JFAB O=C(CCNC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)NCc1ccc(Cl)cc1 9410262 YVTPMLUCDPXXII-UHFFFAOYSA-N 463.987 2.563 0 40 JFAB COc1cc(NC(=O)C2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)cc(OC)c1 9435526 ZSLCJLCMAXAREI-UHFFFAOYSA-N 462.553 2.748 0 40 JFAB COC(=O)c1cc(Nc2nn3c(=O)c4cc(OC)c(OC)cc4nc3s2)cc(C(=O)OC)c1 9482255 VRQLHQTWZHUQCK-UHFFFAOYSA-N 470.463 2.638 0 40 JFAB O=C(c1ccc(F)cc1)N1CCC(C(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)CC1 9605852 XCEIXWDVWQNDAB-UHFFFAOYSA-N 491.560 2.740 0 40 JFAB CCS(=O)(=O)c1ccc(-c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)nn1 9650609 HJQHFUJIXHWPLC-UHFFFAOYSA-N 461.521 2.509 0 40 JFAB CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)N[C@H]1CCS(=O)(=O)C1 9713946 CCVOAWTZEBMOCC-LBPRGKRZSA-N 483.666 2.595 0 40 JFAB CN(C)S(=O)(=O)c1ccc(NC(=O)CN2CCC[C@H]2c2ccc3c(c2)OCCCO3)cc1 9821921 RMPOGPFPUXYJDU-FQEVSTJZSA-N 459.568 2.874 0 40 JFAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N(C2CCCC2)[C@H]2CCS(=O)(=O)C2)C1=O 9948794 GVESYPGXZJBTJV-SQJMNOBHSA-N 483.590 2.565 0 40 JFAB Cn1nnnc1SCC(=O)Nc1ccc(C(=O)NCc2cc(Cl)c3c(c2)OCCCO3)cc1 9950293 CINUQTISAYEDIH-UHFFFAOYSA-N 488.957 2.686 0 40 JFAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)N1CCN(C(=O)c2ccco2)CC1 9959571 RVKGXLVDAZJCBK-IBGZPJMESA-N 499.568 2.933 0 40 JFAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(c3ccccc3)CC1)n2Cc1cccc2ccccc12 10272095 QFRDRJMFBYFGLK-UHFFFAOYSA-N 466.545 2.951 0 40 JFAB Cc1ccccc1-n1c(SCC(=O)NC[C@H](c2ccccc2)N(C)C)nnc1N1CCOCC1 12533918 SQWGGGUMSQUSJO-JOCHJYFZSA-N 480.638 2.924 0 40 JFAB COc1cc2c(cc1/C=C/C(=O)N1CCN(C(=O)[C@@H]3COc4ccccc4O3)CC1)O[C@H](C)C2 12727570 YVAQUCFWKODKPW-ABLQGVTHSA-N 464.518 2.543 0 40 JFAB COc1ccc([C@@H](CNC(=O)c2ccccc2SC[C@]2(C)NC(=O)NC2=O)N2CCCC2)cc1 12752707 VZGIHTJUZPLNOU-NLFFAJNJSA-N 482.606 2.952 0 40 JFAB Cc1ccc(-n2nnnc2SCC(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)c(C)c1 12820239 VUFKSPAYJVSRAK-IBGZPJMESA-N 471.608 2.587 0 40 JFAB O=C(CSc1nnc(NCc2ccco2)s1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 12907258 LEQHBWXNTOJSEL-UHFFFAOYSA-N 480.593 2.739 0 40 JFAB O=S(=O)(c1ccc(Br)cc1Cl)N1CCN(CN2CCSC2=S)CC1 12924551 HHEZAEAUPOHEME-UHFFFAOYSA-N 470.867 2.700 0 40 JFAB CNC(=O)[C@@H]1CN(C(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)c2ccccc2O1 13114251 RHXZTTWRASENKF-INIZCTEOSA-N 466.544 2.727 0 40 JFAB COc1ccc2cc(CN(C[C@H]3COCCO3)S(=O)(=O)c3ccccc3Cl)c(=O)[nH]c2c1 13499232 HDFRWQGXMRPGIG-SFHVURJKSA-N 478.954 2.796 0 40 JFAB COCCNC(=O)[C@H](c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1cc(C)ccc1C 13509365 BPONNPCCABNGDW-VWLOTQADSA-N 472.549 2.980 0 40 JFAB COc1ccc(NC(=O)[C@H](CCSC)NC(=O)N2CC(=O)Nc3ccccc32)c(OC)c1 13570333 RJMWMOOBGROFLL-KRWDZBQOSA-N 458.540 2.932 0 40 JFAB Cc1c(C)n(CN2CCN(S(=O)(=O)c3ccccc3)CC2)c(=S)n1C[C@@H]1CCCO1 14238699 PFNYLTQOBVNTHZ-IBGZPJMESA-N 450.630 2.779 0 40 JFAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)Oc1ccc(C(=O)OC)cc1)n2CC(C)C 14872223 IWUALHHRAKAINV-UHFFFAOYSA-N 470.526 2.667 0 40 JFAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)N(C)Cc3nc4ccccc4c(=O)[nH]3)cc2)C1 14932773 IWEKODYIZFMGTH-IRXDYDNUSA-N 468.579 2.862 0 40 JFAB CCc1c(C)nc(-n2nc(C)cc2NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)nc1O 15881347 QKGGCLXURSBVBG-UHFFFAOYSA-N 484.582 2.974 0 40 JFAB Cn1nc(C(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2OCC(F)(F)F)ccc1=O 15982112 SIDWAHJRWPZJGD-UHFFFAOYSA-N 488.488 2.538 0 40 JFAB Cc1cc2ccccc2n1CC(=O)OCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 16559898 MYHRRMRCMCXXJT-UHFFFAOYSA-N 458.536 2.593 0 40 JFAB COc1ccc(CCNC(=O)[C@@H](NC(=O)N2CC(=O)Nc3ccccc32)C(C)C)cc1OC 17112316 APQVTEWQYBJPAP-QFIPXVFZSA-N 454.527 2.555 0 40 JFAB NS(=O)(=O)c1ccc(OCCOC(=O)CSc2ncnc3c2oc2ccccc23)cc1 19353367 XOFQPMSUPOHIJQ-UHFFFAOYSA-N 459.505 2.738 0 40 JFAB CCN1CCN([C@@H](c2cc3cc4c(cc3[nH]c2=O)OCCO4)c2nnnn2C2CCCCC2)CC1 19527951 RQBMOVSIJYAVPE-QHCPKHFHSA-N 479.585 2.518 0 40 JFAB CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(OC)cc3)N3CCOCC3)cc2c1 19941458 GSSPIOYHYRCPDB-QHCPKHFHSA-N 460.538 2.556 0 40 JFAB O=C(COC(=O)CNS(=O)(=O)c1ccc(Cl)c(Cl)c1)Nc1ccc2c(c1)CCC2 20896824 FKKMRZYVBNLGCL-UHFFFAOYSA-N 457.335 2.942 0 40 JFAB CN(C)[C@H](CNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)c1cccs1 22069683 GKTJVAAFPCBKJC-LJQANCHMSA-N 493.651 2.729 0 40 JFAB Cc1cc(O)c([C@H](c2ccccc2Cl)N2CCN(CCO)CC2)c(=O)n1Cc1cccnc1 22698068 SDUHHHMXUDMEEG-DEOSSOPVSA-N 468.985 2.658 0 40 JFAB CCOC(=O)N1CCN([C@@H](c2ccncc2)c2c(O)cc(C)n(Cc3cccnc3)c2=O)CC1 22698127 PNOYOJVTCBYJQH-QHCPKHFHSA-N 463.538 2.564 0 40 JFAB O=C(Nc1nc2cc3c(cc2s1)OCCO3)C1CCN(S(=O)(=O)c2cccnc2)CC1 23188467 GIIPCEYNXBUNBX-UHFFFAOYSA-N 460.537 2.502 0 40 JFAB C[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)NCC3(N4CCOCC4)CCCCC3)cc2)C1 23718781 AQBCZJHGCSKJAU-HXUWFJFHSA-N 463.644 2.872 0 40 JFAB CCCCN1C=N[C@@H]2[C@H]1C(OCC(=O)Nc1sccc1C(N)=O)=NC(=O)N2Cc1ccccc1 28616829 YIXVHSGUTDSSFR-ICSRJNTNSA-N 482.566 2.675 0 40 JFAB Cc1cccc(-n2c(=O)c3sccc3n(CC(=O)NCc3ccc4c(c3)OCO4)c2=O)c1C 67218483 MNRQMPYFLCEPAF-UHFFFAOYSA-N 463.515 2.876 0 40 JFAB C[C@H]1CCCCN1S(=O)(=O)c1ccc2c(cnc(=O)n2CC(=O)N(C)C2CCCCC2)c1 71772640 YYFCVMWKTRDHNE-KRWDZBQOSA-N 460.600 2.751 0 40 JFAB COc1ccc(CNC(=O)c2ccc(C(=O)Nc3cccc(S(N)(=O)=O)c3)s2)cc1OC 83960317 IFWIXOJIFNNLBW-UHFFFAOYSA-N 475.548 2.595 0 40 JFAB CN(Cc1cnn(-c2ccccc2)c1)C(=O)CN1C(=O)N[C@](C)(c2ccc(F)c(F)c2)C1=O 89914303 ZOCGPDKHQDFGOS-HSZRJFAPSA-N 453.449 2.576 0 40 JFAB O=S(=O)(O)c1ccc(-c2ccnc(-c3nncc(-c4ccc(S(=O)(=O)O)cc4)n3)c2)cc1 95871285 KARZDGNXNYIQNL-UHFFFAOYSA-N 470.488 2.761 0 40 JFAB COc1ccc(-c2noc(CN3N=N[C@H]4C(=O)N(c5ccc6c(c5)CCC6)C(=O)[C@H]43)n2)cc1OC 101262534 DCRZDHYDOCHPFL-RTWAWAEBSA-N 474.477 2.736 0 40 JFAB Cc1cccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)c(C)c3)CC2=O)c1 138582068 FNUKXAHIDFBPHH-INIZCTEOSA-N 488.338 2.741 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 222551060 AMCABCCROFEIHZ-MRXNPFEDSA-N 451.976 2.578 0 40 JFAB O=C(O)c1cc(C(=O)O)cc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CCO)o2)c1 223594567 INSXJQKWHFGFMK-RBUKOAKNSA-N 453.476 2.703 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 223979570 YNFTYQASWXFKFR-GOSISDBHSA-N 475.611 2.577 0 40 JFAB COc1cccc(N(CCCC(=O)N(C)Cc2nc(-c3ccccc3)no2)S(C)(=O)=O)c1 224248936 IPLHNPXBYDCNKD-UHFFFAOYSA-N 458.540 2.950 0 40 JFAB CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 225438813 WLVPHLALMGDPCA-RBUKOAKNSA-N 477.602 2.966 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 225568556 LYGDAQGFDWXYNO-UHFFFAOYSA-N 493.607 2.517 0 40 JFAB CCOc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@@](CCSC)(C(=O)OC)N[C@H]3c2ccc(O)cc2)cc1 245229645 CJNJMFNRNBHDNJ-PDFGSZSQSA-N 484.574 2.906 0 40 JFAB CC(=O)N1CCN(Cc2cccc(OCCn3cccn3)c2)C[C@@](O)(COc2ccc(C)cc2)C1 257270633 MVAFIXJAUROBKT-MHZLTWQESA-N 478.593 2.745 0 40 JFAB COc1ccccc1[C@H]1CN(C(=O)c2ccccc2OCCN2CCCC2=O)CCN1C(C)=O 257312769 UPLINEUEQTYLOP-JOCHJYFZSA-N 465.550 2.742 0 40 JFAB Cc1ccccc1CN(C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C)[C@H](C)C(=O)NC(C)C 260764567 UNWVNLJTSZOFOU-HXUWFJFHSA-N 474.627 2.550 0 40 JFAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCC(N)=O)cc3)C2=O)cc1 408961226 BOGSDPLSOYQDCW-WQRHYEAKSA-N 455.492 2.624 0 40 JFAB COCC(=O)N1CCCN(C(C)C)CCN(C(=O)CCc2cn(C)nc2C)Cc2ccccc21 643555125 UNLKVTWOIHUJDG-UHFFFAOYSA-N 469.630 2.783 0 40 JFAB NC(=O)CCNC(=O)c1ccc2c(c1)CNCCCCCCCN2C(=O)COc1ccccc1 643583673 HGQVHYLSZIQKBX-UHFFFAOYSA-N 466.582 2.758 0 40 JFAB NS(=O)(=O)c1ccc(CNC(=O)CC2(CN3Cc4ccccc4C3=O)CCCCC2)cc1 1548349691 UAAJYXZXGKHBAG-UHFFFAOYSA-N 455.580 2.947 0 40 JFAB O=C(Nc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs1)[C@H]1COc2ccccc2O1 703707 PHXJFOPGYSOEDD-HXUWFJFHSA-N 487.559 2.610 0 40 JFAB COc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(F)cc3)cc2)nn1 3094462 BURQGHZKCRJNRP-UHFFFAOYSA-N 461.500 2.552 0 40 JFAB CC(=O)c1ccccc1NC(=O)COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1 3318719 DRUUYUBDWLXVSF-UHFFFAOYSA-N 450.538 2.533 0 40 JFAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CCN(C)C4)cc2)C1 4177714 YTNLUWVYOJUYGW-GJZGRUSLSA-N 490.651 2.754 0 40 JFAB COC(=O)c1ccccc1NC(=S)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 6136124 XCRVKWHBEIGGAM-UHFFFAOYSA-N 483.546 2.667 0 40 JFAB CCCCn1c(N)c(N(C)C(=O)Cc2csc3nc(-c4cccs4)cn23)c(=O)[nH]c1=O 8706522 JWGCLZGDUQOJMS-UHFFFAOYSA-N 458.569 2.562 0 40 JFAB CCN(c1ccc(C(=O)CN2C(=O)N[C@](C)(c3ccc(Cl)cc3)C2=O)cc1)S(C)(=O)=O 8754703 XLDZJOXFYAVZBG-OAQYLSRUSA-N 463.943 2.776 0 40 JFAB CCCn1c(N)c(C(=O)CSc2nnc(-c3ccc(F)cc3)n2Cc2ccccc2)c(=O)[nH]c1=O 8825308 WIXIGKSPQQHJKG-UHFFFAOYSA-N 494.552 2.950 0 40 JFAB Cc1ccc([C@@H](CC(=O)O)NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)cc1 8893159 ZCRBSTDFBGWFIU-LLGFUMIMSA-N 460.552 2.739 0 40 JFAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)OCC(=O)Nc1ccc(F)cc1)n2CC(C)C 9126665 RURMCLUKVMWVDE-UHFFFAOYSA-N 487.532 2.596 0 40 JFAB COC(=O)C[C@H](NC(=O)CNC(=O)c1ccc(N2CCCC2=O)cc1)c1ccccc1Cl 9155694 WVWQLTMSAQFSAE-IBGZPJMESA-N 457.914 2.617 0 40 JFAB CC[C@@H]1CCc2sc(-c3nnc(SCC(=O)N[C@]4(C)CCS(=O)(=O)C4)n3C)cc2C1 9216976 UPSIOHOPMNGOOC-ZUOKHONESA-N 468.670 2.844 0 40 JFAB O=C(CSc1nnc(Nc2cccc(F)c2)s1)NN1C(=O)NC2(CCCCC2)C1=O 9316123 PEDUGOLNSMSDDF-UHFFFAOYSA-N 450.521 2.799 0 40 JFAB O=C(CCc1cc(Cl)no1)N(CCS(=O)(=O)N1CCCCCC1)Cc1cccnc1 9340834 COYQBHZLYADSRH-UHFFFAOYSA-N 454.980 2.890 0 40 JFAB Cc1cc(C)cc(NC(=O)CSc2nnc(Cc3cc(=O)[nH]c(=O)[nH]3)n2-c2ccc(F)cc2)c1 9382026 STSAKTPZEFVMNF-UHFFFAOYSA-N 480.525 2.721 0 40 JFAB CCOC(=O)C1=C(CN2C(=O)N[C@](CC)(c3ccc(OC)cc3)C2=O)NC(=O)N[C@@H]1c1ccccc1 9414884 SCQJMKRHYVPRPV-QFQXNSOFSA-N 492.532 2.724 0 40 JFAB O=C([C@@H]1COc2ccccc2C1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 9536716 AFQKMMWQGYNUOR-SFHVURJKSA-N 450.926 2.786 0 40 JFAB COc1ccc(N(CC(=O)Nc2cc(C)on2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 9549500 AJYRECBYHAIKCS-UHFFFAOYSA-N 459.480 2.597 0 40 JFAB CCCNC(=O)[C@@H]1CN(CC(=O)Nc2cc(Cl)ccc2-n2cncn2)c2ccccc2O1 9670257 OJBYGTBBMPBOIR-FQEVSTJZSA-N 454.918 2.653 0 40 JFAB CCN(CC)S(=O)(=O)c1cc(C(=O)O[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)ccc1C 9672101 PUMPFHPWWNCTPA-MRXNPFEDSA-N 476.551 2.616 0 40 JFAB CCCCn1c(N)c(N(C(=O)CSc2nncn2-c2ccccc2C)C2CCCC2)c(=O)[nH]c1=O 9781275 UYLCVQZFYJFZBU-UHFFFAOYSA-N 497.625 2.876 0 40 JFAB COc1ccc(Nc2nnc(SCC(=O)N3C[C@@H](C(N)=O)Oc4ccccc43)s2)cc1 9804396 XOOBTQNMLSILFY-INIZCTEOSA-N 457.537 2.662 0 40 JFAB O=C(NCc1nnc2ccccn12)C1(c2ccccc2)CCN(S(=O)(=O)c2cccs2)CC1 9882552 GOTGBLGMKJKWBC-UHFFFAOYSA-N 481.603 2.830 0 40 JFAB Cc1cc(NC(=O)[C@@H](C)OC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)on1 11000667 JAMDYWXBLZAFQY-MRXNPFEDSA-N 469.519 2.914 0 40 JFAB O=C(CN1C[C@H](C(=O)N2CCOCC2)Oc2ccccc21)Nc1ccc(Br)cc1 12522387 WBAKLCSTAOJYCU-LJQANCHMSA-N 460.328 2.514 0 40 JFAB O=C(CSc1nc2ccccc2[nH]1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 12541049 KSEIADFCELOOFG-UHFFFAOYSA-N 456.593 2.677 0 40 JFAB COc1ccc([C@H](NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)c2nccn2C)cc1 12547222 CFIOBAASAVOARK-QHCPKHFHSA-N 462.531 2.996 0 40 JFAB COCCNC(=O)[C@@H](c1ccccc1Cl)N(C(=O)C(=O)NC1CCCC1)c1cccnc1 12641083 GKQOIOHRXUQCFH-HXUWFJFHSA-N 458.946 2.631 0 40 JFAB Cc1nn(C)c(C)c1/C=C/C(=O)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 12761886 YKZPLNQNKRIXBN-FNORWQNLSA-N 457.383 2.890 0 40 JFAB COc1ccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)cc1 12869307 HHAZBSMNEPSWIU-UHFFFAOYSA-N 467.547 2.884 0 40 JFAB COC(=O)c1c(NC(=O)COC(=O)CCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)sc2c1CCCCC2 13097341 HFKHVTRBEKYXMI-GJZGRUSLSA-N 488.562 2.627 0 40 JFAB O=C(NCCN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O)[C@@H]1CC(=O)N(Cc2ccco2)C1 13100797 MKKNMXPVTRLGBP-YQYFLZKSSA-N 457.483 2.620 0 40 JFAB CC(=O)N(c1ccc(C)c(C)c1)c1nc(Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)cs1 13129394 FIIHXIUSCGUNHT-UHFFFAOYSA-N 472.958 2.893 0 40 JFAB Cn1cnnc1SCC(=O)Nc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)cc1 13164179 WEUQMIAQXMKDLL-UHFFFAOYSA-N 450.524 2.925 0 40 JFAB CCOC(=O)C1CCN(c2cc3c(cc2NC(=O)c2ccc4c(c2)OCO4)n(C)c(=O)n3C)CC1 13364640 BGTYUFHRXPIDFG-UHFFFAOYSA-N 480.521 2.638 0 40 JFAB Cc1cc(S(=O)(=O)[C@@H](CNS(=O)(=O)c2ccc3c(c2)OCCO3)c2cccnc2)ccc1F 19797360 WAJXRFPHNFYCOU-QFIPXVFZSA-N 492.550 2.794 0 40 JFAB CCN1CCc2c([nH]c3ccccc23)[C@H]1c1c(O)n(CCc2ccc(OC)cc2)c(=O)[nH]c1=O 20757956 NHKUUUPKOPBIJD-HSZRJFAPSA-N 460.534 2.942 0 40 JFAB biogenic CCN(C(=O)COC(=O)c1cc2c(s1)CC[C@H](C)C2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 22081788 JQTZETDJPXSRAJ-HNNXBMFYSA-N 496.589 2.563 0 40 JFAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccc(Cl)cc3)CC2)N[C@H]1c1ccc(OC)cc1 22707128 OQNDVMAPWQDFQC-SFTDATJTSA-N 470.957 2.877 0 40 JFAB CCOc1ccc(OC[C@H](O)CN2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1 23388904 AHIYMPGZJSXZKW-GOSISDBHSA-N 488.528 2.850 0 40 JFAB COc1ccc(/C=C2/SC(=O)N(CCNC(=O)[C@@H]3CC(=O)N(Cc4ccccc4)C3)C2=O)cc1 34738002 DETOGPHEGVYEEV-DBRLUCFCSA-N 479.558 2.896 0 40 JFAB CCOc1cc(CNCCc2ccccc2)cc(I)c1OCC(N)=O 36612919 SRDAIJBMXCMTKA-UHFFFAOYSA-N 454.308 2.886 0 40 JFAB CCOC(=O)c1sc(NCCCOC)nc1CSc1nc2cnn(C)c2c(=O)n1CC 36615229 CXFWBBGTUUIGNG-UHFFFAOYSA-N 466.589 2.524 0 40 JFAB CCc1ccc([C@@H]2NC(=O)NC(CN3CCN(c4cccc(OC)c4)CC3)=C2C(=O)OC)cc1 57415233 RYSYRQBRFCZSTD-DEOSSOPVSA-N 464.566 2.861 0 40 JFAB CCN1CCN(c2nc3ncn(CC(=O)Nc4cc(Cl)cc(Cl)c4)c(=O)c3s2)CC1 67225990 PZJBIJTYZWAESP-UHFFFAOYSA-N 467.382 2.940 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 222601500 WJGPKDLADBMNGU-KRWDZBQOSA-N 463.575 2.878 0 40 JFAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O 222651544 DWVVABCQZMSRBB-KRWDZBQOSA-N 489.594 2.513 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O 222960328 WZKBCGAAPWSMKE-QFIPXVFZSA-N 475.611 2.795 0 40 JFAB Cc1ccc(C(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)cc1S(=O)(=O)N1CCCC1 223849942 AJCCYRJQZASIBE-MRXNPFEDSA-N 450.582 2.674 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 224002146 JUESJTJKLRURLE-IBGZPJMESA-N 475.611 2.649 0 40 JFAB CC[C@H](C(=O)NCc1cccc(CN2CCOCC2)c1)N(c1cc(C)ccc1C)S(C)(=O)=O 224746424 YVRQINTXHNVZRJ-HSZRJFAPSA-N 473.639 2.997 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 224759429 JTHKDQTUCINIOM-LJQANCHMSA-N 475.611 2.713 0 40 JFAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 225184695 QLAQDQMUMBWOBD-GOSISDBHSA-N 493.601 2.934 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 225223958 COHDJAIUMSWDIK-INIZCTEOSA-N 451.976 2.578 0 40 JFAB Cc1ccccc1[C@H]1c2sc(=O)[nH]c2S[C@@H]2[C@H]3C[C@@H]([C@@H]4C(=O)N([C@H](C)C(=O)O)C(=O)[C@@H]43)[C@H]12 245227780 PEYRPCFFNJIEBE-YGWHSJHDSA-N 470.572 2.691 0 40 JFAB O=C(O)c1ccc(C(=O)N[C@@H]2C[C@@H](Oc3ccccc3F)[C@H](O)[C@H]2N2CCC(F)(F)CC2)cc1 257222970 DVILPNGLSVEALG-PBASOCQRSA-N 478.467 2.934 0 40 JFAB NC(=O)C[C@@]1(COc2ccccc2)CCCN(S(=O)(=O)c2cc3c(cc2Cl)OCCO3)C1 257257579 KQFSVVKZFUFAER-QFIPXVFZSA-N 480.970 2.837 0 40 JFAB Cc1ccc2nccc(N3CCC[C@@](O)(CN(C)C(=O)c4ccc(OCCCN)cc4)C3)c2n1 257261800 LIWRVJTVXUVCPG-AREMUKBSSA-N 463.582 2.769 0 40 JFAB COc1ccc(CN(C(=O)CN(c2ccccc2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)cc1 260799519 QBLFAXZHZPDUOL-GOSISDBHSA-N 475.611 2.793 0 40 JFAB CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)c(Cl)c1 408584984 XJVBLMRNCPJBQO-UHFFFAOYSA-N 498.941 2.619 0 40 JFAB CS(=O)(=O)N(CC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)Cc1ccc(F)cc1 408624419 UKOBXINJMYGLPR-UHFFFAOYSA-N 473.492 2.955 0 40 JFAB O=C(Oc1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1)[C@H]1CC(=O)N(Cc2ccccc2)C1 408645053 UGWGQSGCNMOFCP-WTNSVLODSA-N 456.498 2.952 0 40 JFAB O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Br)cc2)C1)Nc1ccccc1Cl 408656732 ODUIAYMKALZDPA-CYBMUJFWSA-N 494.729 2.778 0 40 JFAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)cc1C(=O)N1CCC(C)CC1 408703706 XFOMOQYJWIXRTB-UHFFFAOYSA-N 472.567 2.559 0 40 JFAB COCCNC(=O)C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(Cc1ccncc1)CC2=O 514287658 WHLILSRRLYMSKL-GZFNGCIPSA-N 492.620 2.650 0 40 JFAB COc1cc2c(cc1OC)CN(CC(=O)N1CCN(C)CCCN(C(C)=O)c3ccccc3C1)CC2 643553632 BXBMCYOGTMSFIS-UHFFFAOYSA-N 494.636 2.779 0 40 JFAB COCCNC(=O)Cc1ccc2c(c1)CN(Cc1ccccc1)CC(=O)NCCCCCO2 643571433 MJMSQMUXYNOEIP-UHFFFAOYSA-N 453.583 2.673 0 40 JFAB O=C(C1CCCC1)N1CCCCC2(CCN(Cc3ccncc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1 643578453 WUDFJINCYLUFJP-BJKOFHAPSA-N 487.641 2.522 0 40 JFAB COc1cccc(CN2CC[C@@H]3Oc4ccccc4S(=O)(=O)N(CCN(C)C)[C@H]3CC2)c1 2055793568 XKWRCXGIOVRTPE-VXKWHMMOSA-N 459.612 2.673 0 40 JFAB Cc1ccc(-n2nnnc2S[C@@H](C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)c(C)c1 3368120 IENFTSNWYLEPMJ-LBPRGKRZSA-N 464.473 2.932 0 40 JFAB C[C@@]12CC[C@@H](OC(=O)NC3CCCCC3)[C@@](C)(CO)[C@@H]1CC[C@@H](O)[C@H]2CC(=O)N1CCC[C@H]1CO 4236609 WVTMYNIEQIUSTQ-HGGXSKBVSA-N 494.673 2.973 0 40 JFAB biogenic,in-vitro COC(=O)[C@@H](CCCCNC(=O)OCc1ccccc1)NC(=O)c1ccc(N(C)C=O)cc1 5048001 XMVGOROXGZNDRK-OAQYLSRUSA-N 455.511 2.647 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)CCC(=O)c1ccc(F)cc1 8690431 XHQBORJPHXSUSI-UHFFFAOYSA-N 450.488 2.529 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)C[C@H](C)c3ccccc3)CC2)c(C)c1 8753608 ONGPZOFKMMIBBQ-IBGZPJMESA-N 458.580 2.873 0 40 JFAB COc1ccccc1CNC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1 9203842 FJRNLNZEOXWNKL-UHFFFAOYSA-N 452.492 2.596 0 40 JFAB Cc1nc2ncnn2c(C)c1CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 9224158 BVUUXGOMWABBDV-UHFFFAOYSA-N 457.541 2.570 0 40 JFAB Cc1ccc(NC(=O)CS[C@@H](C)C(=O)OCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)cc1 9396274 TVROHLOFYISGGO-HNNXBMFYSA-N 487.534 2.718 0 40 JFAB COCCn1c(SCC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)nnc1-c1ccncc1 9491772 QZGSQTALUOBAQE-UHFFFAOYSA-N 487.607 2.746 0 40 JFAB COc1ccc(NS(=O)(=O)c2cccc(NC(=O)c3n[nH]c(=O)c4ccccc34)c2)cc1 9613166 IYWAMLBUQPWORZ-UHFFFAOYSA-N 450.476 2.985 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)Cn2cnc3sccc3c2=O)c1 9635398 PMDURVFIVXOPMB-UHFFFAOYSA-N 489.623 2.727 0 40 JFAB O=C(CSc1nnnn1-c1ccc(O)cc1)Nc1cc(C(F)(F)F)ccc1-n1cncn1 9791802 HVTPJZJGOKIITL-UHFFFAOYSA-N 462.417 2.698 0 40 JFAB CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nc(N)cc(=O)[nH]2)c1 12566070 JBFRZSOERVSNSN-UHFFFAOYSA-N 493.998 2.952 0 40 JFAB O=C(c1ccc(Cl)cc1)N1CCC[C@@H](C(=O)N2C[C@H](C(=O)N3CCOCC3)Oc3ccccc32)C1 12879967 FWTULQDFKQPJLU-AUSIDOKSSA-N 497.979 2.845 0 40 JFAB Cc1cc(C(=O)COC(=O)[C@@H]2Cc3ccccc3CN2S(C)(=O)=O)c(C)n1-c1nccs1 13016227 CGOGVXVEWKJZRH-IBGZPJMESA-N 473.576 2.663 0 40 JFAB CC(C)[C@H](NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc2c(c1)OCCCO2 13114992 IDPJOKYMGNGVCS-QHCPKHFHSA-N 474.579 2.996 0 40 JFAB COc1ccc2[nH]cc(CCN3C(=O)N[C@@](NC(=O)c4ccccc4)(C(F)(F)F)C3=O)c2c1 13556224 BJDRHDKJXCMTQJ-OAQYLSRUSA-N 460.412 2.959 0 40 JFAB COc1cc(NC(=O)CSC(=S)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(OC)c1 13572232 WKGKZSWIOQQYTB-LSDHHAIUSA-N 459.593 2.941 0 40 JFAB CCN(CC)C(=O)c1ccc(NC(=O)[C@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)cc1 14750406 HGLZUIIOMQUDAC-SFHVURJKSA-N 468.579 2.968 0 40 JFAB COc1ccc(/C=C/C(=O)NCC2(N(C)C)CCCCCC2)cc1S(=O)(=O)N1CCOCC1 14903414 OGCVTYUMPWANOX-PKNBQFBNSA-N 479.643 2.500 0 40 JFAB C[C@H](C(=O)N1CCN(Cc2ccccc2)CC1)N1CCC(C(=O)Nc2ccccc2O)CC1 15045506 ZSSUQNJMATUTJT-HXUWFJFHSA-N 450.583 2.776 0 40 JFAB COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(c2ccccc2Cl)CC1 15402674 IGWQQZFTTKRBRE-OAQYLSRUSA-N 454.958 2.844 0 40 JFAB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)CC(=O)NC1CCN(Cc2ccccc2)CC1 15420231 UTRVLGSNWRNDQQ-UHFFFAOYSA-N 465.598 2.686 0 40 JFAB COCCn1nnnc1[C@H](c1cc2cc(C)cc(C)c2[nH]c1=O)N1CCN(c2ccc(F)cc2)CC1 19568162 LUGLLDSGRXUBLT-DEOSSOPVSA-N 491.571 2.829 0 40 JFAB CC(C)(C)c1ccc(S(=O)(=O)N2CCN(C(=O)CCCN3C(=O)c4ccccc4C3=O)CC2)cc1 23538296 BYZBMTBSGDXUOS-UHFFFAOYSA-N 497.617 2.893 0 40 JFAB Cc1ccc([C@H](CN2CCOCC2)NC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1 23955575 LYQQCBSODYRCMP-DEOSSOPVSA-N 483.590 2.870 0 40 JFAB CN(CCCC(=O)Nc1ccc(C(=O)c2nccn2C)cc1)S(=O)(=O)c1ccc(F)cc1 24596844 HIZITQMJFUXVLI-UHFFFAOYSA-N 458.515 2.830 0 40 JFAB CCOC(=O)C1=C(C)N([C@H]2CCS(=O)(=O)C2)C(=O)N[C@@H]1c1ccc(F)c(Br)c1 24829347 MBNXODFZHFZVLS-BLLLJJGKSA-N 475.336 2.679 0 40 JFAB CN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccc4c(c3)OC3(CCCC3)O4)c2)CC1 35355275 HNLOMAGLDWYPDI-UHFFFAOYSA-N 457.552 2.917 0 40 JFAB O=C(C[C@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)NCCc1c[nH]c2ccc(Cl)cc12 36569546 RSBLECONSHQPNO-GOSISDBHSA-N 468.897 2.719 0 40 JFAB O=C(Nc1cc(Cl)ccc1-n1cncn1)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12 40160044 BUVYCYQXQHJNSR-UHFFFAOYSA-N 460.928 2.785 0 40 JFAB O=C(NCc1ccc(F)cc1)C(=O)NC[C@@H](c1ccco1)N1CCN(c2ccccc2F)CC1 56945742 VNUKGNOCDZGERX-QFIPXVFZSA-N 468.504 2.854 0 40 JFAB Cc1ccc(CNC(=O)Cn2ncn3nc(-c4ccc(Br)cc4)cc3c2=O)cc1 67197321 KTWCVBKJPKXBDW-UHFFFAOYSA-N 452.312 2.945 0 40 JFAB Cc1nc(-c2ccc(C(F)(F)F)cc2)n(CC(=O)NCc2ccc3c(c2)OCO3)c(=O)c1CCO 67301355 AHPLMCWHNXKAGC-UHFFFAOYSA-N 489.450 2.817 0 40 JFAB CS(=O)(=O)c1ccc(-n2nnnc2CN2CCN(Cc3cccc4ccccc34)CC2)cc1 83989710 IZFCCPYPIQNGAI-UHFFFAOYSA-N 462.579 2.537 0 40 JFAB COC(=O)[C@H]1CC[C@@]2(O)[C@@H]3CC[C@@]4(O)C[C@H](OC(C)=O)CC[C@]4(COC(C)=O)[C@H]3CC[C@]12C 118923327 LGILGNKVRXMEMW-JEWVLIIWSA-N 466.571 2.523 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NCC)cc1 222868596 KVNUJGAFRMSGLJ-KRWDZBQOSA-N 463.575 2.610 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 223520934 MZFDZQRXSNSQFB-QGZVFWFLSA-N 466.003 2.968 0 40 JFAB CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 224068242 YSIQJGMVVOXLEX-FQEVSTJZSA-N 459.612 2.665 0 40 JFAB Cc1cc(OCC(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc(C)c1Cl 224467222 RTTFDTGVTZIINI-UHFFFAOYSA-N 482.986 2.552 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 225424389 JPKNSFRXKYLIBQ-KRWDZBQOSA-N 471.554 2.908 0 40 JFAB Cn1c(=O)c2ccc(C(=O)NC[C@@H]3CC4c5ccccc5C3c3ccccc34)nc2n(C)c1=O 641977975 RRMZKGXOIIMKIU-KIHDROPUSA-N 452.514 2.659 0 40 JFAB CC1(C)COCCC[C@H]2CN(Cc3csnn3)CC[C@H]2CC(=O)N(CC2CC2)C[C@@H]1O 1534604451 KLIUMYHVHCMILO-ZJOUEHCJSA-N 450.649 2.802 0 40 JFAB CN(c1cccc(NC(=O)CN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c1)S(C)(=O)=O 628336 ZSAFILNJGZTSLE-UHFFFAOYSA-N 480.395 2.794 0 40 JFAB COC(=O)c1ccc(NC(=O)CSc2nnc(-c3cnccn3)n2Cc2ccco2)cc1 2361231 JAMBDLNFTNHOTH-UHFFFAOYSA-N 450.480 2.894 0 40 JFAB O=C1OCC[C@@H]1Sc1nc2ccccc2c(=O)n1-c1cccc(S(=O)(=O)N2CCCC2)c1 3444284 RTSXNHCJBBNWIZ-IBGZPJMESA-N 471.560 2.578 0 40 JFAB COc1ccccc1NC(=O)c1cc(SCC(=O)N[C@@H]2CCS(=O)(=O)C2)nc2ccccc12 9119305 RJVKPLDPUWDEBX-OAHLLOKOSA-N 485.587 2.891 0 40 JFAB Cc1ccc(-n2nc(C)c(NC(=O)CN3C(=O)N[C@@](C)(c4ccc5c(c4)OCO5)C3=O)c2C)cc1 9497990 QGHWZRNNBREWQC-VWLOTQADSA-N 475.505 2.932 0 40 JFAB COc1cccc(NC(=O)CSc2nc(NC(C)=O)c(NC(=O)c3ccc(F)cc3)c(=O)[nH]2)c1 9518262 XKFIQUGVORZGPK-UHFFFAOYSA-N 485.497 2.859 0 40 JFAB CN(c1ccc(-c2csc(NC(=O)[C@@H]3CC(=O)N(C4CCCC4)C3)n2)cc1)S(C)(=O)=O 9670410 ZMRBLBVZXLVDKD-OAHLLOKOSA-N 462.597 2.936 0 40 JFAB O=C(NCCc1ccc(Cl)cc1)C(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1 9743908 SBVUMYXEWADIBQ-FQEVSTJZSA-N 496.004 2.888 0 40 JFAB Cc1ccc(C)c(N2CCN(C(=O)c3cccc(NC4=N[C@H]5CS(=O)(=O)C[C@H]5S4)c3)CC2)c1 9860410 XOQPWGFNHMHTSF-RBBKRZOGSA-N 484.647 2.946 0 40 JFAB CC(C)NS(=O)(=O)Cc1ccc(CNC(=O)CNC(=O)c2ccc3ccccc3c2)cc1 10749588 SOZYSRUHTDCKOV-UHFFFAOYSA-N 453.564 2.714 0 40 JFAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)O[C@H](C)C(=O)Nc1cc(C)no1 11003649 DVHFYBXDSXOOCR-OAHLLOKOSA-N 485.518 2.927 0 40 JFAB C[C@@H](OC(=O)CCNS(=O)(=O)c1cccc(Cl)c1)C(=O)N1c2ccccc2NC(=O)C1(C)C 12810025 WQSXUOBZURWXKA-CQSZACIVSA-N 493.969 2.704 0 40 JFAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O 12973962 UNNCBQJRQRWSII-QHCPKHFHSA-N 481.534 2.767 0 40 JFAB COc1ccc(C(=O)N[C@H]2CCSc3ccc(F)cc32)cc1S(=O)(=O)N1CCOCC1 13005199 UFUSXADVBHWWRF-KRWDZBQOSA-N 466.556 2.822 0 40 JFAB CCOc1ccccc1[C@@H](C(=O)NCCOC)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 13509212 SJQQEJPRDYIKHC-VWLOTQADSA-N 491.548 2.956 0 40 JFAB COc1ccccc1N1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3cc(F)ccc3OC)C2)CC1 13580827 PDVYUZPSUFVLEV-SFHVURJKSA-N 491.585 2.592 0 40 JFAB CCCOc1ccc(N2C(=O)C[C@H](N(O)[C@H]3CC(=O)N(c4ccc(OCCC)cc4)C3=O)C2=O)cc1 13751208 QGVOKYWJRMUYRW-VXKWHMMOSA-N 495.532 2.919 0 40 JFAB CS(=O)(=O)N(CCCC(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1)c1ccccc1 13856256 RPOLBONVRIFORT-IBGZPJMESA-N 459.568 2.780 0 40 JFAB C[C@H](NC(=O)CNC(=O)CNS(=O)(=O)Cc1ccccc1)c1ccc(-c2ccccc2)cc1 14066353 UYCJJPOFJIYHNY-IBGZPJMESA-N 465.575 2.767 0 40 JFAB CC(C)C[C@H](NC(N)=O)C(=O)N1CCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1 14093656 MBMSKIBMUDKOMZ-NRFANRHFSA-N 464.632 2.650 0 40 JFAB COc1ccc(OC[C@H](O)CNC2CCN(C[C@@H](O)Cn3ccc4ccccc43)CC2)cc1 15022302 PCHFZIUQJBKFIR-DHIUTWEWSA-N 453.583 2.505 0 40 JFAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCCCN2CCCC2=O)c1 16643773 QLYDHUIILDDAIZ-UHFFFAOYSA-N 463.987 2.903 0 40 JFAB CCn1cc(C(=O)N2CCN(C(=O)Cc3cccs3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 16839018 USWRSSUSCKSXNV-UHFFFAOYSA-N 475.574 2.747 0 40 JFAB COc1ccc(C(=O)CSc2nnc(Cc3cc(=O)[nH]c(=O)[nH]3)n2-c2cccc(C)c2)cc1 17135592 PPVNXBYWTDBFLY-UHFFFAOYSA-N 463.519 2.527 0 40 JFAB COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 20457026 KSUDBYKVSXYHTC-UHFFFAOYSA-N 497.639 2.910 0 40 JFAB O=S(=O)(Nc1ncccn1)c1ccc(NC(=S)NNC(=S)Nc2ccc(F)cc2F)cc1 20534557 BMRLGFFABASXPP-UHFFFAOYSA-N 495.562 2.744 0 40 JFAB Cc1noc(C)c1CCC(=O)O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 23072299 IXGDKDRIUNOFEA-QGZVFWFLSA-N 463.556 2.969 0 40 JFAB CCOC(=O)c1sc2[nH]c([C@H](C)N3CCN(Cc4nc(C(C)C)no4)CC3)nc(=O)c2c1C 23185818 WWNXQPRVYQBULS-AWEZNQCLSA-N 474.587 2.855 0 40 JFAB O=C1C[C@@H](N2CCN(S(=O)(=O)c3ccccc3F)CC2)C(=O)N1c1ccc(Cl)c(Cl)c1 25764156 APFPNXKLZXBVPX-QGZVFWFLSA-N 486.352 2.771 0 40 JFAB Cn1cc(S(=O)(=O)N2CCC(C(=O)Nc3ccc4c(c3)Cc3ccccc3-4)CC2)cc1C(N)=O 26791010 IUSZOCPMKXRNGQ-UHFFFAOYSA-N 478.574 2.735 0 40 JFAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCCC4=O)cc3)cc2)n1 30858681 KSNJPLLCBSBGAZ-UHFFFAOYSA-N 465.535 2.961 0 40 JFAB O=C(CN1CCN(C(=O)CN2CCc3sccc3[C@@H]2c2cccs2)CC1)N1CCCC1 35307310 ZTIFTUSXYBPZOB-HSZRJFAPSA-N 458.653 2.524 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC3(CC2)N=C(c2ccc(Br)cc2)C(=O)N3)cc1 35432645 ZAEBJYXSRVFAMM-UHFFFAOYSA-N 462.369 2.857 0 40 JFAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)cc1C 39986222 HUCCKOFIIOORGK-UHFFFAOYSA-N 492.550 2.616 0 40 JFAB C[C@@H](CNC(=O)Cc1ccc(NS(=O)(=O)c2cccs2)cc1)N1C[C@@H](C)O[C@H](C)C1 40087317 DMUVQGACGFQXQK-GVDBMIGSSA-N 451.614 2.705 0 40 JFAB COc1cccc(-c2cc3c(nc(C)n3[C@@H]3CCS(=O)(=O)C3)c(C(=O)NC3=NCCS3)n2)c1 41104881 SRIVDQTWVXKNAC-OAHLLOKOSA-N 485.591 2.608 0 40 JFAB COc1cccc(Cn2nnc3c(=O)n(Cc4nc(-c5ccc(Br)cc5)no4)cnc32)c1 44166558 XHWMQVRVEFHVTL-UHFFFAOYSA-N 494.309 2.906 0 40 JFAB CCOC(=O)C1=C(CN(C)Cc2ccccc2N2CCOCC2)NC(=O)N[C@H]1c1ccccc1 57420916 CPHMIPSJARGJBE-DEOSSOPVSA-N 464.566 2.826 0 40 JFAB O=C(CNC(=O)c1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1)NCC(F)(F)F 95365031 OQWWETAPIKLSMC-UHFFFAOYSA-N 494.289 2.658 0 40 JFAB CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 102895474 DCWOYYRKGSRYIY-IYBDPMFKSA-N 456.930 2.656 0 40 JFAB COC(=O)C(=O)[C@H](C(=O)C(=O)Nc1ccc(C)cc1C)c1nc2ccc(Cl)cc2nc1O 102970999 ZTPMQORLPXXNFA-INIZCTEOSA-N 455.854 2.639 0 40 JFAB O=C(O)COc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1Br 106755950 FQOFBYIBXGRZTD-DHDCSXOGSA-N 483.340 2.961 0 40 JFAB C[C@]12CC[C@@H](OC(=O)CCC(=O)O)C[C@H]1CC[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@]12O 118918015 DCFUKJVLJQIHDB-JECGZQJYSA-N 490.593 2.991 0 40 JFAB CC(C)c1nc(Cc2ccc(NS(=O)(=O)c3ccc(NS(C)(=O)=O)cc3)cc2)no1 223021620 OXDHHSJRSIOTEO-UHFFFAOYSA-N 450.542 2.956 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)cc1 223065946 CNZVTXKVEKOXIJ-INIZCTEOSA-N 483.612 2.519 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O 223653579 APKYVXWUVLSBOX-IBGZPJMESA-N 475.611 2.713 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 223986799 JVWYHNAHFLIXCB-GOSISDBHSA-N 475.611 2.577 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 224036322 MRANDAOKCVBAPK-SFHVURJKSA-N 493.601 2.934 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 224241632 FWHSZBJCQCFGAK-FQEVSTJZSA-N 463.575 2.844 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 224660770 ACYRHLOJHDCZRY-SFHVURJKSA-N 471.579 2.555 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O 224900887 DVUAPYJMLGDEMT-UHFFFAOYSA-N 486.493 2.954 0 40 JFAB Cc1cccc(CN(C(=O)CN(c2cccc(F)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1 225505717 XAPJFYJIAFHDMJ-SFHVURJKSA-N 463.575 2.842 0 40 JFAB O=S(=O)(c1ccccc1)[C@@H]1[C@H](S(=O)(=O)c2ccccc2)[C@H]2C=C[C@@]1(CO[C@H]1CCCCO1)O2 247328318 OFBFJNHQORNRNK-HUUMMWPTSA-N 490.599 2.922 0 40 JFAB COc1ccccc1N1CCN(C(=O)[C@H]2CC[C@H](Cn3nnc4ccccc4c3=O)CC2)CC1 252679251 JYCKDMRDFSHCHT-MXVIHJGJSA-N 461.566 2.955 0 40 JFAB O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 257199230 XFWSZALVEWOUNG-CUMRGQLISA-N 494.551 2.999 0 40 JFAB CCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cccc(C(C)=O)c3)CC2=O)cc1 408658362 RDMGXHJXFJHXGZ-SFHVURJKSA-N 452.463 2.601 0 40 JFAB COc1ccc(CCNS(=O)(=O)c2ccc(OCC(=O)N3CCCCC3)cc2)cc1OC 409193974 JITSTOGSADCYFI-UHFFFAOYSA-N 462.568 2.616 0 40 JFAB Cc1nn(-c2ccccc2)c2nc(C(=O)N3C[C@H](C(=O)N4CCOCC4)Oc4ccccc43)ccc12 516448345 RYWASESFOZWAGG-XMMPIXPASA-N 483.528 2.996 0 40 JFAB CN1CC2(CCN(C(=O)C3CCCCCC3)CC2)C[C@@H](O)[C@@H](O)Cc2ccccc2OCC1=O 643574282 NHPUKRCDYIVEFT-XZOQPEGZSA-N 472.626 2.771 0 40 JFAB O=S(=O)(c1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1)N1CCCCC1 920926 IMTPWZTXRMDEGN-UHFFFAOYSA-N 467.588 2.511 0 40 JFAB COC(=O)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C[C@H]4CCCO4)CC(=O)N32)cc1 2123276 VUQSJQSXEAXPOK-WSUBETFTSA-N 473.529 2.818 0 40 JFAB biogenic COc1ccc2c(C)c(CC(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)c(=O)oc2c1OC 2135655 IUJYACJHDPWKMS-LJQANCHMSA-N 480.473 2.660 0 40 JFAB biogenic Cc1ccc(N2CN=c3s/c(=C\c4ccc(I)o4)c(=O)n3C2)cc1C 2245774 CDNLPNLEQXGOIZ-NVNXTCNLSA-N 465.316 2.608 0 40 JFAB C[C@@H](O)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCc1ccc(Br)cc1 3260391 XXKLAHTXKPETTD-BZNIZROVSA-N 462.749 2.874 0 40 JFAB CCn1cnc2c1c(=O)n(CC(=O)N1c3ccccc3CC[C@H]1C)c(=O)n2Cc1ccccc1 8724212 ZYEJCCUJHHGEKM-GOSISDBHSA-N 457.534 2.796 0 40 JFAB CSCC[C@@H](C(=O)O[C@H](C(=O)N1CCOCC1)c1ccccc1)N1C(=O)c2ccccc2C1=O 8748595 DFRCRAQBNMCZSN-SFTDATJTSA-N 482.558 2.548 0 40 JFAB CCOC(=O)C1CCN(C(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccccc2)CC1 8952201 UKLJRLKLVRXKIV-UHFFFAOYSA-N 460.552 2.692 0 40 JFAB CN(c1ccc(OCC(=O)NCc2cn3ccccc3n2)cc1)S(=O)(=O)c1cccs1 9115882 CVNLRJLEYCEICL-UHFFFAOYSA-N 456.549 2.916 0 40 JFAB NC(=O)c1cc(NC(=O)c2cccc(NS(=O)(=O)/C=C/c3ccccc3)c2)cc(C(N)=O)c1 9285206 MZQYNBMDKPNZSM-MDZDMXLPSA-N 464.503 2.549 0 40 JFAB CC(=O)c1ccc(N2CCN(C(=O)CN3C(=O)N[C@]4(C[C@H](C)CC(C)(C)C4)C3=O)CC2)c(F)c1 9469022 CUNSROPMFVGPOW-CPJLOUKISA-N 472.561 2.814 0 40 JFAB COc1ccc(Cl)cc1N([C@H](C)C(=O)N1CCN(c2ccccc2)CC1)S(C)(=O)=O 9669009 NSVRYBHPDNWOPB-MRXNPFEDSA-N 451.976 2.852 0 40 JFAB Cn1c(=O)c2c(nc3n2CC(c2ccccc2)=NN3Cc2ccc(Br)cc2)n(C)c1=O 9707483 BGFXANWMJCLVPH-UHFFFAOYSA-N 479.338 2.621 0 40 JFAB C[C@H](NC(=O)CSc1nnc(C[C@@H]2CCS(=O)(=O)C2)n1C)c1ccc2ccccc2c1 9862091 WSPFNOJUXICMQN-HOTGVXAUSA-N 458.609 2.915 0 40 JFAB O=C(CSc1nnc(N2CCOCC2)n1Cc1ccccc1)N1CCc2sccc2C1 11446695 MGLXRDWVMWMXLT-UHFFFAOYSA-N 455.609 2.902 0 40 JFAB CC[C@@H](CNC(=O)CSc1nc(C(C)(C)C)nc2c1c(=O)n(C)c(=O)n2C)c1ccccc1 11456669 FGVRPOMUERQNQY-HNNXBMFYSA-N 469.611 2.727 0 40 JFAB C[C@@H](C(=O)NC(=O)NC1CCCCC1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 12698029 CDHNPEXBKZTYCK-HNNXBMFYSA-N 490.548 2.559 0 40 JFAB COc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)c(OC)c1OC 12793257 VRANSNRMOABZNS-UHFFFAOYSA-N 474.579 2.738 0 40 JFAB COC(=O)c1ccccc1NC(=O)CSc1nnc2n(CC(=O)N3CCCC3)c3ccccc3n12 13085582 FYWTUHUHLKSLHG-UHFFFAOYSA-N 492.561 2.824 0 40 JFAB CC(C)CCN(C(=O)CN[C@H](C)c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 13095356 DFRFVBXTAVGENC-LJQANCHMSA-N 463.582 2.897 0 40 JFAB CCC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(CCCO)Cc1cc2cc(OCC)ccc2[nH]c1=O 13501061 NSXKAYGOJVHDDI-GMAHTHKFSA-N 484.601 2.818 0 40 JFAB COc1ccc([C@@H]2C/C(=C3\C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)NN2C(C)=O)c(OC)c1 13591517 GXOULQWPQCRGMY-CIJMEZBMSA-N 484.896 2.692 0 40 JFAB O=C1C[C@H](C(=O)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)c2ccc(F)cc2N1 14044044 AWOGROWVURFJLN-KRWDZBQOSA-N 485.459 2.803 0 40 JFAB CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@H](C)N(C)Cc2nc(=O)c3ccccc3[nH]2)ccc1C 16555350 XHOLSEPGSMFGGK-KRWDZBQOSA-N 485.610 2.721 0 40 JFAB Cc1ccc(NC(=O)CSc2nnc(Cc3cc(=O)[nH]c(=O)[nH]3)n2-c2cccc(C)c2)cc1 17042211 NHTQYZGFYNVUNQ-UHFFFAOYSA-N 462.535 2.582 0 40 JFAB COC(=O)c1cc(NC(=O)[C@@H]2CC(=O)N=C(Nc3ccc(OC)cc3)S2)cc(C(=O)OC)c1 17197350 USUUFRQYGWYXMT-KRWDZBQOSA-N 471.491 2.707 0 40 JFAB CCN1CCN(C(=O)c2cc(-c3ccccc3)nc3c2c(C)nn3[C@H]2CCS(=O)(=O)C2)CC1 17288404 YFEAQRCCCRFJTG-IBGZPJMESA-N 467.595 2.544 0 40 JFAB CC(=O)Oc1ccc2oc(C)c(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)c2c1 19927836 YZQYKDURDXAWLI-UHFFFAOYSA-N 458.492 2.940 0 40 JFAB CCCCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C 20456938 SZRJCARJJGQKBZ-UHFFFAOYSA-N 450.536 2.607 0 40 JFAB COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCc2nc[nH]c2[C@@H]1c1ccc(OC)cc1F 20739329 LNLKPRUHERMQFO-UNMCSNQZSA-N 452.486 2.999 0 40 JFAB Cc1nc(-c2ccccc2)c(C(=O)Nc2ccc(S(=O)(=O)N[C@H]3CCS(=O)(=O)C3)cc2)s1 21599281 FOSQJLWJRBNVRH-KRWDZBQOSA-N 491.616 2.836 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)c1 22065177 LCGFYMXLTXZCNE-UHFFFAOYSA-N 476.580 2.650 0 40 JFAB Cc1ccc(Cc2nn3c(SCC(=O)Nc4ccc5c(c4)OCO5)nnc3nc2O)cc1 22721004 CDGJPJWYAFHTBV-UHFFFAOYSA-N 450.480 2.584 0 40 JFAB CCCCn1c(SCC(=O)NN2C(=O)N[C@@](C)(CC)C2=O)nc2sc(C)c(C)c2c1=O 25063536 WKKFMMQSEGTIMA-FQEVSTJZSA-N 465.601 2.719 0 40 JFAB CC[C@@H](c1nnnn1C[C@H]1CCCO1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@@H]1CCCO1 33937149 BMSVTIBRIMWQGY-ZVDOUQERSA-N 496.568 2.555 0 40 JFAB C[C@@H](CCc1ccccc1)NC(=O)CN1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 37181255 AQSIQKCZNXJBJD-SFHVURJKSA-N 494.455 2.893 0 40 JFAB O=C(NCc1cccs1)C(=O)NC[C@@H](c1ccco1)N1CCN(c2ccccc2F)CC1 56945789 FJOJFALLDXBTOR-FQEVSTJZSA-N 456.543 2.776 0 40 JFAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccco3)Cc3nnnn3C[C@H]3CCCO3)cc2c1 57607987 DHVQORLMGAADNF-OAQYLSRUSA-N 464.526 2.888 0 40 JFAB CCOC(=O)[C@@H]1Oc2c(c(=O)oc3ccccc23)[C@H]1c1cc2cc3c(cc2[nH]c1=O)OCCO3 79192709 SZUAFASRALVCNN-DENIHFKCSA-N 461.426 2.862 0 40 JFAB biogenic COc1cccc(CNC(=O)[C@@H]2Cn3ccnc3C3(CCN(C(=O)c4ccoc4C)CC3)O2)c1 96036651 DJUONRWIUFRUPV-NRFANRHFSA-N 464.522 2.640 0 40 JFAB COC(=O)c1ccc(NC(=O)CSC(=S)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1 113481287 AAUQVFGHOIOIOM-HOCLYGCPSA-N 457.577 2.711 0 40 JFAB CCOC(=O)c1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)c(Cl)c1 216448304 HVKTVYYFNYNLBJ-UHFFFAOYSA-N 457.911 2.907 0 40 JFAB CS(=O)(=O)N(CCCC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccc(F)c(F)c1 223201527 YCNLXXXPAWUMCV-UHFFFAOYSA-N 465.522 2.954 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 224214178 YBSMBYDVUUMBPR-QFIPXVFZSA-N 459.612 2.867 0 40 JFAB COc1ccc(OC)c([C@H](C)NC(=O)c2cc(S(=O)(=O)N3CCN(C)CC3)ccc2Cl)c1 224458591 GMKJTQIHBCDSFR-HNNXBMFYSA-N 482.002 2.784 0 40 JFAB O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)NC[C@@H]1COc2ccccc2O1 225240330 GXNFXZUGPPNGLY-LJQANCHMSA-N 456.495 2.977 0 40 JFAB Cc1cccc(CN(C(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)[C@@H](C)C(=O)NC(C)C)c1 225507093 OHQXXAOSNSKKCJ-FQEVSTJZSA-N 474.627 2.550 0 40 JFAB Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)NCc2nc(-c3cccs3)no2)s1 225820993 WXRUGVNFLGEAPU-UHFFFAOYSA-N 462.538 2.689 0 40 JFAB COC(=O)[C@]1(CCSC)N[C@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21 245230208 NKHFTZBGCLGXNM-PABYOWBDSA-N 458.511 2.646 0 40 JFAB O=C(C[C@@]1(COc2cccc(Cl)c2)CCCN(C(=O)CN2CCCC2)C1)N1CCOCC1 257224412 FBSGULLYHHOZLK-DEOSSOPVSA-N 464.006 2.672 0 40 JFAB CC(=O)Nc1ccc2nc(NC(=O)CN3CCC4(CC3)CN(S(C)(=O)=O)C(C)(C)C4)sc2c1 257283533 OYTDHDPGXMDGBH-UHFFFAOYSA-N 493.655 2.719 0 40 JFAB COC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)c2)cc1 408670204 WWHAGOWRUYFVPI-BGYRXZFFSA-N 462.458 2.724 0 40 JFAB CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(C(=O)O)c1 409349175 RQYYETLYFYIOAY-UHFFFAOYSA-N 469.523 2.666 0 40 JFAB Cc1c(NC(=O)[C@@H](C)OC(=O)C[C@@H]2Sc3ccccc3NC2=O)c(=O)n(-c2ccccc2)n1C 2620441 YQZBDSLRIRIKPW-BEFAXECRSA-N 480.546 2.858 0 40 JFAB Cc1nc2sc3c(c2c(=O)n1NC(=O)c1c(I)cnn1C)CC[C@H](C)C3 2776724 KBSIRYDRHDYABZ-QMMMGPOBSA-N 483.335 2.613 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(F)cc3)c(=O)n2[C@@H]1c1ccccc1OC 8425149 FDEKAORTIIHFEF-UBXANZILSA-N 452.507 2.946 0 40 JFAB COc1ccc(CCN2C(=O)[C@](NC(=O)c3ccccc3OC)(C(F)(F)F)N=C2O)cc1OC 9108899 PEKANPMKPYNHGK-OAQYLSRUSA-N 481.427 2.700 0 40 JFAB COc1ccc(Nc2nnc(SCC(=O)N3CCN(C(=O)c4ccco4)CC3)s2)cc1 9139774 SGBCONXJMWJCRV-UHFFFAOYSA-N 459.553 2.960 0 40 JFAB CON(C)S(=O)(=O)c1ccc(Br)c(C(=O)OCCCn2c(=O)[nH]c3ccccc32)c1 9254115 KTXRJHMOCGQBBS-UHFFFAOYSA-N 498.355 2.521 0 40 JFAB COc1ccc(NC(=O)COC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)cc1OC 9283438 PULJHYFVTIXEJH-UHFFFAOYSA-N 481.482 2.877 0 40 JFAB Cc1nn([C@H](C)C(=O)NCc2ccc3c(c2)OCO3)c(C)c1S(=O)(=O)N1CCc2ccccc21 9448595 HQOCCMROXIOQMK-QGZVFWFLSA-N 482.562 2.857 0 40 JFAB CCOc1ncccc1C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(F)(F)F 9493600 HUTSMWRFGSQJFP-UHFFFAOYSA-N 489.472 2.695 0 40 JFAB O=C(NCC[C@@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1)C(=O)NCc1ccc(Cl)cc1 9743752 QTOVBBQJGJNWMC-IBGZPJMESA-N 481.977 2.845 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 9834887 IIUIKRUQDXBQQV-QGZVFWFLSA-N 485.562 2.624 0 40 JFAB CC(=O)Nc1nonc1-c1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)n1-c1ccccc1 9878434 SWCNKFDTZQOPED-UHFFFAOYSA-N 493.505 2.778 0 40 JFAB O=C(N[C@@H](Cc1ccccc1)C(=O)OCC(=O)N1CCN(c2ccccc2)CC1)c1ccccc1 9980243 XOBIECIMOZSBDY-VWLOTQADSA-N 471.557 2.920 0 40 JFAB O=C(OCc1cc(=O)n2c3c(sc2n1)CCCC3)[C@@H]1CCCN1S(=O)(=O)c1ccccc1F 9981431 DPKWPXNZBALXQG-KRWDZBQOSA-N 491.566 2.670 0 40 JFAB C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)O[C@@H](C)C(=O)Nc1nc(-c2ccccc2)cs1 9988097 IEBGZTUTUVWWSJ-KBPBESRZSA-N 484.559 2.808 0 40 JFAB COc1ccc(C(=O)N2CCC[C@@H](C(=O)Nc3ccccc3)C2)cc1S(=O)(=O)N1CCCC1 11002317 LFPWCCJLISGNNW-LJQANCHMSA-N 471.579 2.971 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](C)OC(=O)CCC(=O)c1cccs1 12540707 UAXSGKVUYGZBCS-AWEZNQCLSA-N 452.554 2.840 0 40 JFAB Cc1occc1-c1nnc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1C 12569191 MCENFNKPOLQAEJ-HNNXBMFYSA-N 491.595 2.524 0 40 JFAB COc1ccccc1N(CC(=O)NC1CCCCC1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1 12705046 NNPUUFRUWXGJNY-UHFFFAOYSA-N 466.517 2.970 0 40 JFAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(Cc2ccco2)C(=O)c2snc(C(N)=O)c2N)o1 12714697 BIVLLGCNSAILIK-SFHVURJKSA-N 471.539 2.761 0 40 JFAB COc1ccc(CCNC(=O)CN2C(=O)N[C@@]3(CCCCc4ccccc43)C2=O)cc1OC 12872818 WABRCZJCRDJTLJ-RUZDIDTESA-N 451.523 2.536 0 40 JFAB COCCNC(=O)[C@@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1 13508515 JLGKSZUGATTXRP-JOCHJYFZSA-N 451.458 2.701 0 40 JFAB COCCNC(=O)[C@@H](c1ccccc1)N(C(=O)Cn1nnc2ccccc21)c1cccc(OC)c1 13508706 YANDTWBBFMPYIN-RUZDIDTESA-N 473.533 2.977 0 40 JFAB CC(=O)N[C@@H](Cc1ccccc1)C(=O)NC1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 13565571 XVEWDVMIUGLKJO-FQEVSTJZSA-N 497.539 2.722 0 40 JFAB C[C@H](NC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccc(F)cc1 14111476 TWTAXOJRHVAEPK-INIZCTEOSA-N 481.977 2.970 0 40 JFAB O=C(NCC1(N2CCCCC2)CCCCC1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F 14231617 VMQOKQUAZDULGW-UHFFFAOYSA-N 467.607 2.765 0 40 JFAB COc1ccc(CCNC(=O)Cn2cnc3c(cnn3-c3ccc(C)cc3C)c2=O)cc1OC 16047570 FVYIACNUEAVVJG-UHFFFAOYSA-N 461.522 2.575 0 40 JFAB O=C(/C=C/c1cnn(-c2ccccc2)c1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1 16063507 SGCKIPOUTFQDPH-RMKNXTFCSA-N 476.480 2.836 0 40 JFAB COc1cc(CN2CCN(C(=O)c3cn(C)cc4c(=O)n(-c5ccccc5)nc3-4)CC2)cc(OC)c1 16839097 UTUDDFIJAQBFCQ-UHFFFAOYSA-N 487.560 2.651 0 40 JFAB O=C(NCc1ccco1)C(=O)NC[C@@H](c1cccs1)S(=O)(=O)c1ccc(Cl)cc1 17169847 MYGIXBZWJWJPLW-KRWDZBQOSA-N 452.941 2.942 0 40 JFAB O=C(NCCc1ccc(OC(F)F)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 20017106 PWGMDGIAVBXNIM-UHFFFAOYSA-N 474.913 2.935 0 40 JFAB Cc1c(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)c(=O)n(-c2ccccc2)n1C 20898377 XCLJHALGENTVHQ-UHFFFAOYSA-N 468.579 2.665 0 40 JFAB CCN(CC)[C@H](CNC(=O)CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O)c1cccc(OC)c1 21071247 KWCPOMDSEWIJNR-KCWPFWIISA-N 478.593 2.978 0 40 JFAB Cc1ccc(OCC(=O)N2CCN(c3cc(=O)n4nc(-c5ccccc5)sc4n3)CC2)cc1 21884371 WDYRRMNXYQFTAL-UHFFFAOYSA-N 461.547 2.854 0 40 JFAB COc1cc(C(=O)NCc2cccnc2)c(N(Cc2ccccc2)S(C)(=O)=O)cc1OC 22253337 VFJXRXASTFSFAU-UHFFFAOYSA-N 455.536 2.995 0 40 JFAB Cc1ccc(Br)cc1S(=O)(=O)Nc1ccc(NC(=O)CN2CCOCC2)cc1 23370927 GNKSDZTVDJFXDA-UHFFFAOYSA-N 468.373 2.829 0 40 JFAB Cc1sc2nc(CN3CCN(C(=O)CCN4C(=O)CSc5ccccc54)CC3)[nH]c(=O)c2c1C 23873262 KLZPKCYYGCCZLI-UHFFFAOYSA-N 497.646 2.775 0 40 JFAB COc1ccccc1[C@H](CNC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1)N1CCCC1 24550362 ZHSIKAQPGCWJJE-XLIONFOSSA-N 451.523 2.730 0 40 JFAB COc1ccc(CN2CCN(C(=O)CCNC(=O)c3ccc(Br)cc3)CC2)cc1OC 25202073 UVUKHUVOSOGBEB-UHFFFAOYSA-N 490.398 2.931 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)N2C[C@H](C(=O)N(C)C)Oc3ccccc32)c1 32810443 QIIQBKABXGNNCH-HXUWFJFHSA-N 479.986 2.867 0 40 JFAB COc1cccc(-c2nn3c(=O)cc(CN4CCN(C(=O)c5ccccc5)CC4)nc3s2)c1 41077369 WDTZHWCSRMGXPY-UHFFFAOYSA-N 461.547 2.785 0 40 JFAB COc1cccc(NC(=O)Cn2ncn3nc(-c4ccc(Br)cc4)cc3c2=O)c1 51316889 JWARQMZVOTUKRK-UHFFFAOYSA-N 454.284 2.968 0 40 JFAB O=C(OC[C@H]1CCCN(C(=O)c2cn(-c3ccccc3)nn2)C1)c1cn(-c2ccccc2)nn1 58017492 KROUBPRZIAHTKV-SFHVURJKSA-N 457.494 2.557 0 40 JFAB CC(=O)Nc1cccc(NC(=O)Cn2nc3c(-c4nc(-c5cccc(F)c5)no4)cccn3c2=O)c1 67219314 BZFPCGNVRDRJNJ-UHFFFAOYSA-N 487.451 2.949 0 40 JFAB CC(=O)[C@@]1(O)CC[C@]2(O)[C@]3(O)CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)/C=C(\C)C(C)C)[C@]12C 71789786 VWLXIXALPNYWFH-UBHIOMQOSA-N 490.637 2.984 0 40 JFAB biogenic CC(C)[C@H](N)C(=O)NC[C@H](CC(=O)NC[C@H]1CC[C@H](C(=O)O)CC1)c1ccc(Cl)cc1 101427029 NLKJGZLTIDQFHV-DKXUYOFUSA-N 451.995 2.920 0 40 JFAB CCc1cccc(CC)c1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2c(OC)cccc2OC)C1 138645199 GFUSKKGFJXZSLR-SFHVURJKSA-N 497.548 2.504 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 222604794 SZTRMYQBYIHEDT-HNNXBMFYSA-N 469.966 2.717 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 222612610 KIZQUWREYTVXAY-ZDUSSCGKSA-N 473.929 2.548 0 40 JFAB CCOc1ccc(N(CCCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC)S(C)(=O)=O)cc1 222628560 NIWIRZFVBCYSHY-SFHVURJKSA-N 493.601 2.934 0 40 JFAB CSc1ccc(S(=O)(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)cc1C(=O)N1CCOCC1 222704422 YUXUAXJEMSRUEH-HNNXBMFYSA-N 478.592 2.692 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 223098741 YMCGAQPLZZLYAX-FQEVSTJZSA-N 466.003 2.822 0 40 JFAB COc1ccc(-c2noc(CNS(=O)(=O)c3ccc(N4CCCC4=O)c(C)c3)n2)cc1OC 223605555 BLBISDBCZWRDFE-UHFFFAOYSA-N 472.523 2.668 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O 223751300 IYJOFXCMTPELRK-INIZCTEOSA-N 494.013 2.862 0 40 JFAB C[C@H](NC(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 223855920 HYJNTRRHCPBYBL-HNNXBMFYSA-N 456.561 2.653 0 40 JFAB Cc1ccccc1OC[C@@H](C)NC(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O 223993786 SCGQKJQBQKCCIL-GOSISDBHSA-N 462.568 2.896 0 40 JFAB CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O 225463796 PKZNONINUGCRGS-HNNXBMFYSA-N 486.366 2.989 0 40 JFAB COC(=O)[C@@H]1CN(C(=O)c2ccc3c(c2)S(=O)(=O)N=C(C)N3CC(C)C)c2ccccc2O1 225867460 SSFLAQLJAZYNBA-FQEVSTJZSA-N 471.535 2.851 0 40 JFAB CC(C)(C)N1C(=O)[C@@H]2[C@H]([C@H](O)c3ccc(Cl)cc3)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O 248240743 OHOFGOANDVJBSY-UDLDYJPUSA-N 471.916 2.732 0 40 JFAB COc1ccc(CCNS(=O)(=O)c2ccc(OCC(=O)NC3CCCC3)cc2)cc1OC 409205007 FFSLMDRROGXIBL-UHFFFAOYSA-N 462.568 2.662 0 40 JFAB C[C@@H](NS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1)c1ccccc1 409225853 MGINHIFEZRBGMH-QGZVFWFLSA-N 487.603 2.945 0 40 JFAB CC(C)c1ncc([C@@H]2[C@H](O)[C@@H](C(=O)NCc3ccccc3)C[C@H]2NC(=O)NC2CCCC2)[nH]1 2332241888 BPFFAESWCBUUGH-YVNJGZBMSA-N 453.587 2.924 0 40 JFAB Cc1ccc(C(=O)OCC(=O)N(CC(C)C)[C@@H]2CCS(=O)(=O)C2)cc1NC(=O)c1ccco1 9128258 CEHAYWSHBZSZAF-GOSISDBHSA-N 476.551 2.669 0 40 JFAB CN(C)S(=O)(=O)c1cccc(COC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)c1 9579550 ONACCRKIZCQTKB-QHCPKHFHSA-N 492.553 2.888 0 40 JFAB CCN(C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C[C@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1 9612576 VBMHNQIQNXJSOH-QZTJIDSGSA-N 499.058 2.905 0 40 JFAB COc1cc(C(=O)OCC(=O)OC(C)(C)C)cc(CN2C(=O)c3ccccc3C2=O)c1OC 9630894 AJCFSFITHGFNTN-UHFFFAOYSA-N 455.463 2.999 0 40 JFAB CCCCn1c(N)c(N(CCC(C)C)C(=O)COC(=O)c2sccc2C)c(=O)[nH]c1=O 9663327 FSSOBWYLBKQYNW-UHFFFAOYSA-N 450.561 2.525 0 40 JFAB CCOC(=O)c1c(NC(=O)Cn2nnc(-c3ccccc3Cl)n2)sc(C(=O)N(C)C)c1C 9742010 KKQXRSYIMWSCAR-UHFFFAOYSA-N 476.946 2.881 0 40 JFAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NC(=O)NC3CCCC3)o2)c1 9819105 OIOTYVUIBVIPTQ-UHFFFAOYSA-N 481.600 2.628 0 40 JFAB O=C(CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1)NC1CC1 9891773 FSOWSMROGGQXJS-UHFFFAOYSA-N 456.305 2.765 0 40 JFAB O=C(CCN1C(=O)c2ccccc2C1=O)NC[C@@H](c1ccco1)S(=O)(=O)c1ccccc1 11903909 YLBOUYJFIUQRJE-FQEVSTJZSA-N 452.488 2.597 0 40 JFAB COc1ccc2c(CC(=O)Nc3ccc(S(=O)(=O)NCCCN4CCOCC4)cc3)coc2c1 12567391 DUUGOAMTYILYHF-UHFFFAOYSA-N 487.578 2.623 0 40 JFAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(CN2C(=O)C(=O)N(CCC3=CCCCC3)C2=O)CC1 12681635 VNEAWOCGRVSGBR-UHFFFAOYSA-N 482.537 2.705 0 40 JFAB CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CN1C(=O)NC2(CCC(C(C)(C)C)CC2)C1=O 12747384 CUDHGNOBEJHQDE-UHFFFAOYSA-N 467.570 2.799 0 40 JFAB O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)N1CCN(C(=O)c2cccs2)CC1 12904793 DTYAQZPKOROAOF-UHFFFAOYSA-N 468.000 2.784 0 40 JFAB CCN(CC(=O)NCc1cccs1)C(=O)C1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1 12980165 PVLNDCLSNHHFDO-UHFFFAOYSA-N 477.652 2.931 0 40 JFAB CCOC(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1ccc(Br)cc1 13122817 XYWQSIBHNDGVKY-MRXNPFEDSA-N 481.324 2.560 0 40 JFAB CCCCN1C(=O)C(=O)N(CC(=O)N2N=C(c3ccccc3)C[C@H]2c2ccc(OC)cc2)C1=O 13985054 DCHORRRMFXTESG-NRFANRHFSA-N 462.506 2.964 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N[C@H](C)C(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1 14168058 RTSTZAWBDDDCTO-CQSZACIVSA-N 458.544 2.582 0 40 JFAB O=C(N[C@@H]1CCS(=O)(=O)C1)c1cccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1 15372355 HWNICDWRJXRUKT-CYBMUJFWSA-N 463.364 2.711 0 40 JFAB O=C(Nc1ccccc1N1CCCC1=O)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1 15615066 CKHHKLHJHLBDCS-MRXNPFEDSA-N 452.536 2.613 0 40 JFAB COc1ccc(CN(CC(=O)NC2CCCC2)C(=O)CN2C(=O)COc3ccccc32)cc1 15935884 TVYIIJZHNXTZPE-UHFFFAOYSA-N 451.523 2.508 0 40 JFAB COc1ccc(CCN[C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1OC 19820987 OMENTCHNCFBYCH-REWPJTCUSA-N 495.663 2.773 0 40 JFAB Cn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)Nc1cc(F)ccc1F 20416224 RDPRRFIHWPSZOI-UHFFFAOYSA-N 485.513 2.929 0 40 JFAB CCOCCCNC(=O)c1cc(OC)c(OC)cc1N(Cc1ccccc1F)S(C)(=O)=O 22254627 SVHWEYNHLJFREQ-UHFFFAOYSA-N 468.547 2.966 0 40 JFAB COc1ccc(-c2c(C)oc3cc(OCCN4CCN(CCO)CC4)ccc3c2=O)cc1OC 22933382 FHILEGNIRSHDCS-UHFFFAOYSA-N 468.550 2.774 0 40 JFAB biogenic Cc1noc(C)c1CCC(=O)O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 23072300 IXGDKDRIUNOFEA-KRWDZBQOSA-N 463.556 2.969 0 40 JFAB Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)Nc1cccc(NC(=O)c2cccs2)c1 24029432 DNSNTTYJEKMFLB-UHFFFAOYSA-N 467.551 2.800 0 40 JFAB CSCC[C@H](C(=O)NCc1ccc(Cn2cccn2)cc1)N1C(=O)[C@H]2CCCC[C@@H]2C1=O 24747642 HLLCLNJYNZLJFQ-PCCBWWKXSA-N 454.596 2.845 0 40 JFAB C[C@@H](OC(=O)[C@@H]1CCCCN1S(=O)(=O)c1cccc2nsnc12)C(=O)NCC1CCCCC1 32910223 FDPJDUROLMVKEQ-QAPCUYQASA-N 494.639 2.863 0 40 JFAB CCCS(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc2)C1 32913061 CWGQRQXZPPNFHY-CEXWTWQISA-N 485.672 2.744 0 40 JFAB O=C(Nc1ccc2c(c1)OCCO2)N1CCN(c2cc(=O)n3nc(-c4ccco4)sc3n2)CC1 32996205 XNGKXFDVJMKTJK-UHFFFAOYSA-N 480.506 2.536 0 40 JFAB CCOC(=O)c1c(NC(=O)COC(=O)c2cc[n+]([O-])cc2)sc(Cc2ccc3c(c2)OCO3)c1C 33657949 GOQDFBCDBOVHTC-UHFFFAOYSA-N 498.513 2.982 0 40 JFAB Cc1ccc(C(=O)OCCN2C(=O)c3ccccc3C2=O)cc1S(=O)(=O)N1CCCCC1 33658578 PRJBJCMJOPJIRV-UHFFFAOYSA-N 456.520 2.623 0 40 JFAB C[C@@H]1C[C@@H](C)CN(C(=O)[C@@H](C)N2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)C1 35413635 CKUFZHYJJYFIOJ-RBSFLKMASA-N 478.478 2.710 0 40 JFAB CCCCN(C)C(=O)C1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(C)s3)C2)CC1 40155966 XVKWESMBAIZZRY-IBGZPJMESA-N 469.673 2.954 0 40 JFAB COc1cccc(Cn2c(=O)c3sccc3n(CC(=O)NCc3ccc(F)cc3)c2=O)c1 57426855 QOISJHKETCRWQU-UHFFFAOYSA-N 453.495 2.737 0 40 JFAB O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2sccc21)Nc1ccc(F)cc1F 67673608 GJQVPBKYYJTKJA-UHFFFAOYSA-N 471.441 2.919 0 40 JFAB CS(=O)(=O)N1C[C@@H]2C[C@H]1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1ccccc1O2 96111762 FBBSNSRYKKPBGM-RDJZCZTQSA-N 456.442 2.913 0 40 JFAB biogenic,in-vitro C[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 224461627 MMHIXTXDLGICIF-IBGZPJMESA-N 490.622 2.968 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1F)S(C)(=O)=O 224681424 XUGKGFMQHRAGIF-GOSISDBHSA-N 463.575 2.844 0 40 JFAB CN1CCN(C(=O)CC2(COc3ccc(Cl)cc3)CCN(C(=O)c3cncnc3)CC2)CC1 257213533 CHYWYECQOMBGEO-UHFFFAOYSA-N 471.989 2.596 0 40 JFAB CNC(=O)[C@@H]1CN(C(=O)c2cccnc2Nc2ccc(OC)cc2)CCN1Cc1ccccc1 257270694 MVGVQQCREQRIEG-QHCPKHFHSA-N 459.550 2.906 0 40 JFAB O=C(c1ccc(-n2cccn2)nc1)N1CCOC[C@@]2(C1)CN(c1cccc(Cl)c1)C(=O)O2 257342735 ZPYFQNCUPVBXNA-JOCHJYFZSA-N 453.886 2.789 0 40 JFAB COC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)cc3)CC2=O)cc1 408652708 GXCBWJXQBUFYPR-CQSZACIVSA-N 475.295 2.771 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccncc3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1 409031893 BXQCDSIGPHOGEX-QCHPHUCNSA-N 493.585 2.989 0 40 JFAB OC[C@H]1[C@H](O)C[C@@H](NCc2ccc3c(c2)OCO3)[C@@H]1Cc1ccnc(-c2ccccc2F)n1 604382076 CFVFWRXGIOXFJD-UGESXGAOSA-N 451.498 2.702 0 40 JFAB biogenic,in-vitro COc1cc2ncn([C@@H]3[C@@H](O)[C@H](NCc4cc(-c5ccccc5)no4)[C@H]4CO[C@@H]3O4)c2cc1OC 952844690 GJIDUTIDNFPZMV-UUFXTFJOSA-N 478.505 2.524 0 40 JFAB biogenic,in-vitro CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)ccc3OC)c(=O)n2[C@@H]1c1ccccc1OC 1212599 XSNLQAALBZBMTN-LJJBLSSYSA-N 494.569 2.824 0 40 JFAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1ccc2c(c1)[nH]c(=O)c(=O)n2CC 3371759 NKMIXLYITMRRIZ-UHFFFAOYSA-N 482.537 2.596 0 40 JFAB CCCCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc2c1c(=O)n(C)c(=O)n2C 6162149 LIHHQQKEIMIFQA-UHFFFAOYSA-N 469.489 2.983 0 40 JFAB COC(=O)c1ccccc1NC(=S)N(CCCO)Cc1cc2cc(OC)ccc2[nH]c1=O 6162863 ZTOZIHYRILZGRK-UHFFFAOYSA-N 455.536 2.905 0 40 JFAB CCOC(=O)c1c(C)n(S(C)(=O)=O)c2ccc(N(C(=O)C3CCCCC3)S(C)(=O)=O)cc12 8753905 SJHYFVIGABJEHR-UHFFFAOYSA-N 484.596 2.807 0 40 JFAB CCN(C(=O)COc1ccc(C(=O)c2ccccc2)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 8862283 HPMKCCVVIVDWSU-UHFFFAOYSA-N 498.539 2.830 0 40 JFAB CCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2sc3c(c2C(=O)NC[C@H]2CCCO2)CCC3)n1 8867352 BOCKXWZCJHPADQ-LLVKDONJSA-N 499.014 2.635 0 40 JFAB CN(CCOc1ccccc1)C(=O)c1cc(S(=O)(=O)NCCCN2CCCC2=O)ccc1Cl 8987898 NACVYODXMPIIHK-UHFFFAOYSA-N 494.013 2.782 0 40 JFAB COCCN(C(=O)c1cc2c(s1)CCCCC2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9173162 IVNVCLSKENOKDC-UHFFFAOYSA-N 468.579 2.791 0 40 JFAB Cc1ccc(C(=O)N(Cc2cccnc2)c2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCOCC1 9223214 VAUZLGFRHIRWID-UHFFFAOYSA-N 495.557 2.987 0 40 JFAB CCOc1ccccc1NC(=O)Cn1c(=O)n(CC2CCC(C(=O)NC)CC2)c(=O)c2sccc21 9320973 NGRZACNHNOPOIL-UHFFFAOYSA-N 498.605 2.815 0 40 JFAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)CSc1nc2ccccc2c(=O)n1Cc1cccnc1 9338530 AZBCUHSTGMAJRB-JOCHJYFZSA-N 488.569 2.832 0 40 JFAB Cc1c(CC(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)c(=O)oc2cc(O)c(Cl)cc12 9435406 YCOAROPTJJWRMT-QFIPXVFZSA-N 498.919 2.514 0 40 JFAB COc1ccc(CC[C@@]2(C)NC(=O)N(CC(=O)Nc3ccc(N4CCCC4=O)cc3)C2=O)cc1 9512455 RYNRHYSYRVGHKD-RUZDIDTESA-N 464.522 2.704 0 40 JFAB Cn1c(=O)n(CC(=O)OCc2ccccc2)c(=O)c2c1nc1n2CCCN1c1cccc(Cl)c1 9519183 QAEJUHIQLSDCLJ-UHFFFAOYSA-N 479.924 2.835 0 40 JFAB O=C(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)c1cnc2sccn2c1=O 9548380 SPYFQYNEQLJTMJ-UHFFFAOYSA-N 498.542 2.970 0 40 JFAB COCCn1c(SCC(=O)N2c3ccccc3NC(=O)C[C@H]2C)nnc1-c1ccncc1 9579099 FTGBXKQLVSSOKY-OAHLLOKOSA-N 452.540 2.843 0 40 JFAB COc1ccccc1N1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)CC1 9669067 MULVTKUVOUHDKB-UHFFFAOYSA-N 487.622 2.843 0 40 JFAB Cc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1S(=O)(=O)Nc1ccc(OCC(N)=O)cc1 9669171 ACRUDJXXXOZFMR-UHFFFAOYSA-N 464.503 2.563 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(c4ccc(F)cc4)CC3)C2)cc1C 9974583 OVACXJLJLVMSNO-LJQANCHMSA-N 475.586 2.892 0 40 JFAB COc1ccc(OC)c(N(CC(=O)NCCCN2CCCC2)S(=O)(=O)c2ccc(C)cc2)c1 10450059 OTBCJILZLKFPRN-UHFFFAOYSA-N 475.611 2.810 0 40 JFAB CCCn1c(SCC(=O)N2CCN(S(C)(=O)=O)CC2)nc2ccc(C(F)(F)F)cc21 11021900 GKFXPTJQNXRAMG-UHFFFAOYSA-N 464.535 2.661 0 40 JFAB O=C(NCCCN1CCCCC1)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 12552523 HUJGIVWSNOCAQH-UHFFFAOYSA-N 459.568 2.864 0 40 JFAB Nc1ncnc2sc3c(c12)CCN(C(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)C3 12554166 WZTAZVVLQJECPR-UHFFFAOYSA-N 485.635 2.966 0 40 JFAB Cn1ccnc1[C@H](NC(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)c1cccc(F)c1 12556876 MLJOMBAWKRSXGT-OAQYLSRUSA-N 481.553 2.626 0 40 JFAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CN3CCN(c4ccncc4)CC3)C2=O)cc1 12592278 WGYLYJRYTCNUCK-UHFFFAOYSA-N 487.560 2.674 0 40 JFAB COc1ccc2c(C)c(CCC(=O)O[C@@H](C)C(=O)N3CC(=O)Nc4ccccc43)c(=O)oc2c1 12835952 SHSMYPOCVVQKFW-HNNXBMFYSA-N 464.474 2.960 0 40 JFAB CCOC(=O)c1c(C)[nH]c(C(=O)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)c1C 12867170 IEHDUPIZAFKRPN-UHFFFAOYSA-N 487.500 2.974 0 40 JFAB CCOC(=O)[C@@H]1CCCN(C(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3OC)cc2)C1 12943025 ZJEXYTQLKKLNTC-GOSISDBHSA-N 460.552 2.936 0 40 JFAB CN(C)S(=O)(=O)c1ccc(OCCSc2nc(CN3CCOCC3)nc3ccccc23)cc1 12945558 BTFSIEUQAUOOEZ-UHFFFAOYSA-N 488.635 2.883 0 40 JFAB O=C1[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1Cc1ccccc1 16012959 TZVJECOHDLDMLO-GIRPNKPCSA-N 471.488 2.695 0 40 JFAB CS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2sc3c(c2C(=O)NC[C@@H]2CCCO2)CCCC3)n1 16751400 GBAJOMWTWOHEQH-NSHDSACASA-N 499.014 2.635 0 40 JFAB O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21)Nc1ccc(Cl)cc1 17170290 YDCXRBYDDZTJFB-UHFFFAOYSA-N 464.865 2.627 0 40 JFAB CC[C@H](c1nnnn1CS(=O)(=O)c1ccc(C)cc1)N1CCN(Cc2ccccc2)CC1 19500657 VWWRJGPIUDZUMN-JOCHJYFZSA-N 454.600 2.682 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(Cc4ccccc4)CC3)C2)cc1C 19727701 HBAOWBYENOKIRZ-QFIPXVFZSA-N 471.623 2.749 0 40 JFAB CCS(=O)(=O)N1CCc2cc(C(=O)COC(=O)C[C@H]3Sc4ccccc4NC3=O)ccc21 22001163 RLPYUDUVYKBGDA-HXUWFJFHSA-N 474.560 2.628 0 40 JFAB C[C@H](NC(=O)CN(c1cccc2ccccc12)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 22340344 RIPPPBQPKRWAPY-INIZCTEOSA-N 460.577 2.887 0 40 JFAB COc1cn(CC(=O)Nc2cc(C)cc(C)c2)c(CN2CCN(C(=O)c3ccco3)CC2)cc1=O 22698599 WUOBRARMPYUOGJ-UHFFFAOYSA-N 478.549 2.663 0 40 JFAB CCc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3cc(OC)cc(OC)c3)[nH]c2=O)cc1 23119055 XKLBEXKQOBVSAA-UHFFFAOYSA-N 489.575 2.913 0 40 JFAB COc1ccc(-c2cc(C(=O)N3CCN([C@H]4CCS(=O)(=O)C4)CC3)c3ccccc3n2)cc1 23989945 VKPCHPGLUWDSTE-IBGZPJMESA-N 465.575 2.855 0 40 JFAB O=C(c1ccco1)N1CCN([C@@H]2c3ccccc3C[C@@H]2NS(=O)(=O)c2ccccc2)CC1 25436463 SFWMECOAQMCNDY-JTHBVZDNSA-N 451.548 2.682 0 40 JFAB CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(NC(=O)[C@H](C)n2cncn2)cc1 31138504 GDPPSVTZYSVUGB-NYHFZMIOSA-N 459.510 2.645 0 40 JFAB COc1ccc(CCn2c(SCC(=O)Nc3ccc(C)cc3)nc3c2c(=O)n(C)c(=O)n3C)cc1 32815351 FDYXOVUQFLCLGW-UHFFFAOYSA-N 493.589 2.724 0 40 JFAB C[C@@H]1CCCC[C@@H]1NC(=O)Cn1c(=O)/c(=C/c2ccc3c(c2)OCO3)s/c1=C/C(=O)C(C)(C)C 33397535 OQKLERZHFDDYBA-WQMFRTBGSA-N 484.618 2.558 0 40 JFAB C[C@@H](c1nnnn1C[C@H]1CCCO1)N(Cc1ccco1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 33938519 IKZIMWVZZMEZAT-HNAYVOBHSA-N 478.509 2.779 0 40 JFAB CSc1ccc(/C=c2/s/c(=C/C(=O)C(C)(C)C)n(Cc3cc(=O)n4ccsc4n3)c2=O)cc1 34888379 NYVOCZHHCNPDPY-JJYRJTHFSA-N 497.667 2.974 0 40 JFAB COc1ccc(C(=O)N[C@H](CO)c2nnc(SCC(=O)Nc3ccccc3Cl)n2C)cc1 34890811 NPGHOZDGUFUXDW-QGZVFWFLSA-N 475.958 2.671 0 40 JFAB C[C@@H](C(=O)c1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 35392731 UQDTXRNKGSJEOR-KRWDZBQOSA-N 469.563 2.907 0 40 JFAB COC(=O)c1cn([C@@H]2CCCC[C@H]2NC(=O)c2cc(OC)c(Br)c(OC)c2)nn1 40152506 JQWNPEBQCPYFQM-TZMCWYRMSA-N 467.320 2.758 0 40 JFAB COC(=O)c1ccccc1NC(=O)Cn1c(C)cc(C)c(S(=O)(=O)c2ccccc2)c1=O 67255210 UYJVALPDOIEHHT-UHFFFAOYSA-N 454.504 2.723 0 40 JFAB O=C(C[C@@H]1NC(=O)c2ccccc2NC1=O)NCCn1ccc2ccc(Br)cc21 96115626 XNNJYVNECBUATO-KRWDZBQOSA-N 455.312 2.661 0 40 JFAB biogenic COc1ccc(/C=C2/N=C(SCC(=O)N3CCNC3=O)N(c3cccc(OC)c3)C2=O)cc1 96402944 JKAKNDWVLNCXLW-XDHOZWIPSA-N 466.519 2.733 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COc1ccc(S(=O)(=O)NCC(C)C)cc1C 222761436 ULXHUUFQZXNSNT-UHFFFAOYSA-N 497.639 2.506 0 40 JFAB CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 222916189 KJFDIKPASPRAKU-QHCPKHFHSA-N 489.638 2.836 0 40 JFAB CC[C@H](C(=O)NCc1cccc(CN2CCOCC2)c1)N(c1ccc(F)cc1)S(C)(=O)=O 224734708 BNXVGBOXNGPHKF-JOCHJYFZSA-N 463.575 2.519 0 40 JFAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 225504388 HAZSXLDNUKLNCA-DEOSSOPVSA-N 479.602 2.839 0 40 JFAB Cc1ccc(C)c(N([C@H](C)C(=O)NCc2cccc(CN3CCOCC3)c2)S(C)(=O)=O)c1 260894855 FYOCZVOSUJVGAD-HXUWFJFHSA-N 459.612 2.607 0 40 JFAB COc1ccc(S(=O)(=O)N(CC(=O)NCCCn2ccnc2)c2cc(C)cc(C)c2)cc1OC 408603799 GAOOMMFWLIATFE-UHFFFAOYSA-N 486.594 2.919 0 40 JFAB O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O)Nc1ccc(F)cc1 408668011 UNGXFXRMTVMBPO-XJWJWMFXSA-N 464.493 2.950 0 40 JFAB O=C(COc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1)Nc1ccc(F)cc1 409136820 VTMUMFBOZWXDQF-DEDYPNTBSA-N 499.520 2.738 0 40 JFAB Cc1cc(C)c(C)c(OC[C@@]2(O)CN(Cc3ccc(OCCN4CCOCC4)cc3)CC[C@@H]2O)c1 585286004 GLXMNTYJPKAGKD-NSOVKSMOSA-N 484.637 2.700 0 40 JFAB O=C1CN(C(=O)c2ccc(NC(=O)CC3(N4Cc5ccccc5C4=O)CCCCC3)cc2)CCN1 1565525000 VCNUEPTWZPJGFN-UHFFFAOYSA-N 474.561 2.946 0 40 JFAB C[C@@H](Sc1nnc(Cc2cccc3ccccc23)n1N)C(=O)Nc1ccc(S(N)(=O)=O)cc1 3452328 QYEQFYPNSOZCIB-CQSZACIVSA-N 482.591 2.503 0 40 JFAB O=C(Nc1ccc(Oc2ccccc2)cc1)O[C@@H]1CO[C@@H]2[C@@H](NC(=O)c3cncnc3)CO[C@H]12 3838587 VEUSZQYQHGQWTM-DXBBTUNJSA-N 462.462 2.782 0 40 JFAB biogenic,in-vitro CC(C)(CC(=O)O)CC(=O)N[C@H]1C[C@H]2C(=O)Nc3ccc(-c4ccc5c(c4)OCO5)cc3C(=O)N2C1 8296917 DBTBMSIKCGJDCN-LPHOPBHVSA-N 493.516 2.625 0 40 JFAB biogenic,in-vitro CC(C)C[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)N[C@H](C(=O)O)C(C)C 8876524 QWVAITJJHSCVDY-AYMMHLMVSA-N 475.611 2.791 0 40 JFAB biogenic C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)COC(=O)c3cc4c(s3)CCC4)cc2)C[C@@H](C)O1 9069487 BDBPCMPONXWDQM-GASCZTMLSA-N 478.592 2.830 0 40 JFAB CCOc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)NC[C@H]3CCCO3)CC2=O)cc1 9191226 GIOADMPOYSAELP-YLJYHZDGSA-N 451.523 2.986 0 40 JFAB CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(C4CC4)nc4onc(C)c34)CC2)cc1 9254859 LVZMSOQKLXKBCS-UHFFFAOYSA-N 498.561 2.732 0 40 JFAB CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)N1CCN(c2ccccc2)CC1 9265082 SGZGLGGPCCAVLV-UHFFFAOYSA-N 496.612 2.851 0 40 JFAB CSCC[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)Nc1ccccc1 9409834 FKYSPXNFIMPNQB-NRFANRHFSA-N 475.636 2.964 0 40 JFAB CCOc1cc(N2CCOCC2)c(OCC)cc1NS(=O)(=O)c1cccc(C(=O)O)c1 9632741 SZFXRKQQTVLLDW-UHFFFAOYSA-N 450.513 2.820 0 40 JFAB CC(C)N(Cc1ccccc1)C(=O)CSc1nc(C(C)(C)C)nc2c1c(=O)n(C)c(=O)n2C 9666431 SEZJUTBNKGCRKZ-UHFFFAOYSA-N 469.611 2.854 0 40 JFAB O=C(N[C@H](Cc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1)c1ccccc1 9872619 RSTOUJGOKNRRFU-HSZRJFAPSA-N 495.576 2.700 0 40 JFAB O=C(CN1CCN(C(=O)Cn2c(-c3cscn3)nc3ccccc32)CC1)N1CCCCCC1 12549705 CCWNYHOUTVMVKG-UHFFFAOYSA-N 466.611 2.707 0 40 JFAB Cc1ccc(-n2c(SCC(=O)N[C@@H]3CCN(Cc4ccccc4)C3)nnc2N2CCOCC2)cc1 12633867 KGWDKTXHJXNONW-JOCHJYFZSA-N 492.649 2.895 0 40 JFAB O=C(NC1CCCC1)C(=O)N(Cc1ccco1)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1 12640867 PZZPLVXZBLGQCZ-RBBKRZOGSA-N 453.539 2.704 0 40 JFAB O=C(c1ccc(Cl)cc1N1CCCC1=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 12813919 KLVJUFDZPWNCDI-OAQYLSRUSA-N 469.925 2.591 0 40 JFAB CC(C)c1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1 13031672 KDTLHMZSVOEYDG-UHFFFAOYSA-N 473.595 2.916 0 40 JFAB COc1cccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)cc3)o2)c1 13147476 FUGATMLBQOERIH-GASCZTMLSA-N 472.523 2.795 0 40 JFAB COc1ccc(N2C(=O)[C@H](C)CS2(=O)=O)cc1S(=O)(=O)Nc1ccc(F)c(Cl)c1 13730833 VRYAXWLIPINAJX-SNVBAGLBSA-N 462.908 2.601 0 40 JFAB Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)[C@@H](C)n3c(=O)oc4ccccc43)CC2)c(C)c1 14109543 LEMWPOOJHNSFQH-GOSISDBHSA-N 457.552 2.614 0 40 JFAB COc1ccc2c(CC(=O)Nc3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OC)coc2c1 14249438 IDWVDLGONGRKEX-UHFFFAOYSA-N 473.551 2.567 0 40 JFAB O=C(CCc1nc(-c2ccc(Cl)cc2)no1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 16180009 VCOOLLYRFSXBHA-UHFFFAOYSA-N 484.969 2.736 0 40 JFAB COc1ccccc1N1CCN(C(=O)CN(C)S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 16187686 YSQTZLKXVROSTN-UHFFFAOYSA-N 472.394 2.971 0 40 JFAB CCN(C(=O)[C@H](C)Sc1nnc(-c2ccc(OC(F)F)cc2)o1)[C@@H]1CCS(=O)(=O)C1 16820747 OGDCICFMRAMZLW-WCQYABFASA-N 461.512 2.854 0 40 JFAB CC(C)N(C(=O)[C@H](C)OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1)C(C)C 16836173 HLNLGWKVRMLSFR-KRWDZBQOSA-N 453.605 2.728 0 40 JFAB NC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)cc1 19868709 TZIACAIUKWDCQR-UHFFFAOYSA-N 453.923 2.759 0 40 JFAB O=C1/C(=C/N[C@H]2CCS(=O)(=O)C2)c2ccccc2C(=O)N1c1ccc(Br)cc1 20518465 GAIOOVXFWPKVPE-BGARDKSCSA-N 461.337 2.754 0 40 JFAB O=C(c1cnn2c(C(F)F)cc(C3CC3)nc12)N1CCN(S(=O)(=O)c2ccccc2)CC1 20605876 CDABGPIVTJYFBH-UHFFFAOYSA-N 461.494 2.691 0 40 JFAB CCN(C(=O)COC(=O)c1cc2c(s1)CC[C@@H](C)C2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 22081792 JQTZETDJPXSRAJ-OAHLLOKOSA-N 496.589 2.563 0 40 JFAB Cc1ccc(N(Cc2ccco2)C(=O)c2ccc(S(=O)(=O)N[C@H]3CCS(=O)(=O)C3)cc2)cc1 22279719 CSLFWGQMVHIBRI-IBGZPJMESA-N 488.587 2.900 0 40 JFAB C[C@@H]1CN(S(=O)(=O)N2CCN(Cn3cc(C(F)(F)F)cc(Cl)c3=S)CC2)C[C@@H](C)O1 23194980 PZUZYATUHQQBMT-CHWSQXEVSA-N 488.985 2.819 0 40 JFAB COc1ccc([C@]2(C)NC(=O)N(NC(=O)C3CCN(c4ccc(C(F)(F)F)cn4)CC3)C2=O)cc1 23866569 FTBBPMWVPZAXGX-QFIPXVFZSA-N 491.470 2.824 0 40 JFAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3nc(CN4CCC[C@@H](C)C4)cs3)C2=O)cc1 24886874 PHRSHCSNMXJTSO-CMJOXMDJSA-N 471.583 2.789 0 40 JFAB COc1ccc(NC(=O)[C@@H](C)N2CCN(CC(=O)Nc3c(C)cccc3C)CC2)cc1OC 27542920 CQEVVXORHAYRHT-LJQANCHMSA-N 454.571 2.904 0 40 JFAB CC[C@@](C)(CNC(=O)c1cc(NC(=O)c2cc(OC)cc(OC)c2)ccc1O)N1CCOCC1 31923242 SNXAVWBVKLGQIJ-VWLOTQADSA-N 471.554 2.892 0 40 JFAB O=C(CN1CCN(C(=O)c2cnn(-c3cccc(C(F)(F)F)c3)c2-n2cccc2)CC1)NC1CC1 32243541 SDCBNZVPUZCEOY-UHFFFAOYSA-N 486.498 2.718 0 40 JFAB COCCN(C(=O)c1ccc(-c2ccc(Cl)cc2)o1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 32717029 JDYVCFBUHSBVBG-UHFFFAOYSA-N 460.918 2.981 0 40 JFAB COc1ccc(CCN2C[C@@H](C(=O)OCC(=O)N[C@@H](C)c3ccc(F)cc3)CC2=O)cc1OC 32957323 SKEYQMCRQMNNNM-LPHOPBHVSA-N 472.513 2.655 0 40 JFAB CC(C)C[C@@H](C(=O)Nc1nc(-c2c[nH]c(C(N)=O)c2)cs1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 39554916 SFOQRBIETOXIGZ-VBQJREDUSA-N 455.540 2.542 0 40 JFAB COc1cc(NC(=O)Cn2c(=O)n(CCC(C)C)c(=O)c3sccc32)cc(OC)c1OC 57426686 IWDYYVQEAWNJQF-UHFFFAOYSA-N 461.540 2.935 0 40 JFAB COc1ccc(S(=O)(=O)C(F)(F)F)cc1NC(=O)c1ccc(=O)n(CCOc2ccccc2)n1 62595347 SJPQJFJAYWSBFS-UHFFFAOYSA-N 497.451 2.877 0 40 JFAB COC(=O)Cc1ccc(OC)c(S(=O)(=O)Nc2cccc(I)c2)c1 65475926 SDYQSWMRZMXRCE-UHFFFAOYSA-N 461.277 2.816 0 40 JFAB Cc1cccc(N2CCN(C(=O)CN3N=C(c4nc(-c5ccccc5)no4)CCC3=O)CC2)c1 72329660 HUHCBYWXGIYMPZ-UHFFFAOYSA-N 458.522 2.720 0 40 JFAB O=C(CN1CCN(CCO)CC1)N1CCC(=C2c3ccccc3Sc3ncccc32)CC1 96247423 IXODZIVJVBEXQK-UHFFFAOYSA-N 450.608 2.580 0 40 JFAB O=C(NC[C@H]1O[C@H](Cc2cc(CN3CCN(c4ccccc4)CC3)on2)CC[C@@H]1O)c1ccccc1 96269010 ZULLNMSARBSYKP-DOEKTCAHSA-N 490.604 2.878 0 40 JFAB biogenic,in-vitro O=C(COc1ccc(Cl)cc1Cl)NC[C@@]12C=C[C@H](O1)[C@H]1C(=O)N(Cc3ccccc3)C(=O)[C@H]12 100041611 FELFTSHHDGBNSM-KKMBPYAXSA-N 487.339 2.997 0 40 JFAB Cc1[nH]o/c(=N/S(=O)(=O)c2ccc(NC(=O)CCN3C(=O)CSc4ccccc43)cc2)c1C 100671309 OAXJFHSSMPEPGU-YYDJUVGSSA-N 486.575 2.982 0 40 JFAB CCOc1ccc(-c2noc(CN3N=N[C@@H]4C(=O)N(c5ccc(F)cc5)C(=O)[C@H]43)n2)cc1OC 101271014 MUQXIPDIRIYWFS-OALUTQOASA-N 466.429 2.776 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O 102958046 ZQXGYJQIBJNXFO-KDURUIRLSA-N 491.610 2.764 0 40 JFAB Cc1ccccc1[C@H]1c2sc(=O)[nH]c2S[C@H]2[C@H]1[C@H]1C[C@H]2[C@@H]2C(=O)N(CCC(=O)O)C(=O)[C@@H]12 105685375 QSFRAHJSAUCHEZ-FDIRHSKSSA-N 470.572 2.693 0 40 JFAB CCOc1ccc(-c2noc(CNC(=O)CCc3cc(S(=O)(=O)N(C)C)ccc3OC)n2)cc1 222715037 SUVFZCQVEYKYNF-UHFFFAOYSA-N 488.566 2.643 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)NCCSc2nc(-c3ccccc3)n[nH]2)cc1 222746641 VYKYCJFVXBZLCU-UHFFFAOYSA-N 489.623 2.790 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCCCN1CCC(C)CC1 223236863 CMTZCHPVEPUSMA-UHFFFAOYSA-N 451.633 2.651 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 223587051 HDJHYEGUMCGWBM-HXUWFJFHSA-N 459.612 2.949 0 40 JFAB C[C@H](C(=O)Nc1ccccc1C(=O)N1CCCC1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 225036169 IRYZMJXETQJAGJ-CQSZACIVSA-N 451.495 2.994 0 40 JFAB COc1ccc(-c2noc(CN(C)C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)n2)cc1 225572810 KQXZOCYMPPRLIL-UHFFFAOYSA-N 456.524 2.802 0 40 JFAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(CC(N)=O)cc2)cc1 226010215 FFUMHRLMGCZDHQ-UHFFFAOYSA-N 481.574 2.595 0 40 JFAB CNC(=O)c1sc2nc([C@H]3CCCCN3CC(=O)NCc3nc4ccccc4n3C)ccc2c1N 257296914 REZSBVJFYKTUHK-LJQANCHMSA-N 491.621 2.968 0 40 JFAB O=C1COCC(=O)N1CCC(=O)N1CCCC[C@@H]1c1n[nH]cc1-c1ccc(C(F)(F)F)cc1 257319279 VRRZEHZUPVEOFP-QGZVFWFLSA-N 464.444 2.925 0 40 JFAB COc1ccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)[C@H](C)C(=O)NC(C)(C)C)cc1 260821612 YJOFKSWSDPBXKE-LJQANCHMSA-N 489.638 2.956 0 40 JFAB Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)N1CCC(Cc2ccccc2)CC1 408635974 LUVAODWYSNTJLO-UHFFFAOYSA-N 472.607 2.876 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccccc3OC)c(=O)n2[C@@H]1c1ccc(OC)cc1 408881165 JZLYVJJFBRDMFN-FBHQFGEZSA-N 479.558 2.837 0 40 JFAB CCOc1cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc(I)c1O 409100250 URSFAJQEXWAHAH-OTIXFSKASA-N 477.276 2.993 0 40 JFAB COC(=O)c1cccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccccc3)n2C)c1 409135373 UQVAMCXCKKSAJJ-AWEZNQCLSA-N 453.524 2.824 0 40 JFAB COCC(=O)N1CCCN(C)CCN(C(=O)c2cccc(CN3CCCC3=O)c2)Cc2ccccc21 643554412 IIHPBVJQCNOCLN-UHFFFAOYSA-N 492.620 2.766 0 40 JFAB CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3ccnc(C)n3)CCO2)C1=O 643557498 WTEZHXHIIHLCQJ-RUZDIDTESA-N 452.555 2.650 0 40 JFAB O=C1CN(Cc2ccccc2)Cc2c(cccc2C(=O)N2CCC[C@@H](O)C2)OCCCCCN1 643575285 HCUZZUZBXMHQQU-JOCHJYFZSA-N 465.594 2.965 0 40 JFAB Cc1n[nH]c(C)c1S(=O)(=O)N1CCC2(CC=CCCOc3ccccc3C(=O)NC2)CC1 2037818724 UMZVEJOJQSTWDC-UHFFFAOYSA-N 458.584 2.956 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccco3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OCC)c1 858383 QCMLJTRFHPQLQZ-VLOXRPPESA-N 496.541 2.715 0 40 JFAB COc1ccc(Br)c(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1 3547385 GTOBGVCATFYHIK-UHFFFAOYSA-N 457.321 2.744 0 40 JFAB COc1ccc(CNC(=O)COC(=O)/C=C/c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1 8825187 BXASHWHILBLUQE-MDWZMJQESA-N 484.530 2.640 0 40 JFAB CC[C@@H](C)[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N1CCN(c2ccc(F)cc2)CC1 9338662 PGQWLMFOCLVXCC-IERDGZPVSA-N 458.559 2.628 0 40 JFAB COc1ccc(CC[C@]2(C)NC(=O)N(Cc3nc(N)nc(Nc4ccc(C)cc4)n3)C2=O)cc1 9378768 OLQAWHFIMKGKKI-DEOSSOPVSA-N 461.526 2.958 0 40 JFAB Cn1c(=O)c2c(-c3ccc(Cl)cc3)n3c(c2n(C)c1=O)[C@H](c1ccc(O)cc1O)OCC3 9429748 KXEASAMBQNQHSF-NRFANRHFSA-N 453.882 2.890 0 40 JFAB O=C(OCc1nc2sc3c(c2c(=O)[nH]1)CCC3)[C@@H]1CCCN1S(=O)(=O)c1ccccc1F 9466610 FRMYUKSKBKDIQH-AWEZNQCLSA-N 477.539 2.509 0 40 JFAB Cc1c2c(=O)n(-c3nc4ccccc4s3)n(Cc3ccccc3)c2cc(=O)n1N1CCOCC1 9482853 VBGPBKFBUTVPAM-UHFFFAOYSA-N 473.558 2.889 0 40 JFAB O=C(c1ccc(COc2ccccc2)o1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 9499162 AULRJUHWGBILCN-UHFFFAOYSA-N 484.530 2.777 0 40 JFAB CCS(=O)(=O)c1ccc(-c2cccc(NS(=O)(=O)c3cc(OC)ccc3OC)c2)nn1 9572709 ISNCKPGWSUWHCS-UHFFFAOYSA-N 463.537 2.755 0 40 JFAB O=C(Cc1cccc2ccccc12)NCC(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 9577248 DZTJZFAIWXGMET-QGOAFFKASA-N 477.586 2.643 0 40 JFAB Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)C(=O)NCc2ccccn2)cc1 9973711 FSQXFFWZISBWEX-VXKWHMMOSA-N 476.485 2.850 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C1CCN(C(=O)c2cccs2)CC1 10213106 KUMHTSFOKXCEJE-UHFFFAOYSA-N 477.608 2.568 0 40 JFAB CCOc1ccc(-n2nnc3c(N4CCN(C(=O)/C=C\c5ccc6c(c5)OCO6)CC4)ncnc32)cc1 10256456 RMLCWGKBJIYIOD-WMZJFQQLSA-N 499.531 2.700 0 40 JFAB O=C(c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1)N1CCc2sccc2C1 12213463 DGYLZNGYJVDYLY-UHFFFAOYSA-N 454.533 2.917 0 40 JFAB C[C@H]1C[C@@H](C)CN(C(=O)CN2CCN(C(=O)c3nn(-c4ccccc4)c(=O)c4ccccc34)CC2)C1 12567999 OJVHTGLWQHUVPQ-OYRHEFFESA-N 487.604 2.648 0 40 JFAB COc1ccc(C(=O)c2ccccc2)c(OCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1 12639366 AQKUSVBJIXZUMY-UHFFFAOYSA-N 494.569 2.838 0 40 JFAB Cc1ccccc1N(CC(=O)NC1CCCC1)C(=O)C[S@](=O)CC(=O)Nc1ccc(F)cc1 12709225 BWPWMKVYYCDNRD-XIFFEERXSA-N 473.570 2.913 0 40 JFAB C[C@@H]1Oc2ccccc2N(CC(=O)N(C)CC(=O)Nc2ccc(OC(F)(F)F)cc2)C1=O 12790717 VXTIUQITCQRXPH-ZDUSSCGKSA-N 451.401 2.796 0 40 JFAB CCOc1ccc(CCNC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1OCC 12817240 LUEXDZKGIXUNEK-GOSISDBHSA-N 454.523 2.967 0 40 JFAB C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N5C[C@H](O)C[C@@H]5C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 12857995 QHCQNAGGXZTXNU-PWPJCGCGSA-N 498.620 2.733 0 40 JFAB biogenic CC1(C)Cc2c(sc3c2c(=O)n(CC(=O)O)c(=O)n3CC(=O)c2ccc(Cl)cc2)CO1 13607900 KAVXCBZDZWHNBE-UHFFFAOYSA-N 462.911 2.697 0 40 JFAB COc1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1S(=O)(=O)Nc1ccc(OC(C)C)cc1 13688571 GSCPKWZHPNRWDB-UHFFFAOYSA-N 482.580 2.986 0 40 JFAB COc1cc2nc(CN3CCOCC3)n([C@@H](C)C(=O)Nc3ccc4c(c3)CCC4)c(=O)c2cc1OC 14067435 RTCYKTCWLFJFMV-KRWDZBQOSA-N 492.576 2.934 0 40 JFAB C[C@@H](NC(=O)COC(=O)c1ccc(CCNS(C)(=O)=O)s1)C12CC3CC(CC(C3)C1)C2 14199498 KXEMZCKBCQNPAD-XSXQVXRUSA-N 468.641 2.718 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)NCc3ccccc3)CC2)cc1C 15940715 ZBAROYQVLXHPFR-IBGZPJMESA-N 458.580 2.952 0 40 JFAB O=C(COc1ccc(S(=O)(=O)NC2CCCC2)cc1)N1CCN(Cc2ccccc2)CC1 16479809 BIDNAGGUHHCXHZ-UHFFFAOYSA-N 457.596 2.631 0 40 JFAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(NS(C)(=O)=O)cc3)cc2)n1 20045480 LBBNRHQDPDBHGJ-UHFFFAOYSA-N 475.552 2.518 0 40 JFAB O=S(=O)(NC1CCCCC1)c1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1 20097934 FDNJPAWOPNOPTP-UHFFFAOYSA-N 477.652 2.804 0 40 JFAB CCn1c(CCC(=O)N2CCC[C@H]2C(=O)Nc2ccccc2)nc2cc(S(=O)(=O)N(C)C)ccc21 23131474 BWBUTNYJWUQJHD-QFIPXVFZSA-N 497.621 2.869 0 40 JFAB COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)[C@H](C)N(c1ccc(C)c(C)c1)S(C)(=O)=O 30853048 QDBKHKVXLMSYDH-KRWDZBQOSA-N 497.639 2.792 0 40 JFAB CS(=O)(=O)N1C[C@@H](C(=O)Nc2ccccc2C(=O)N2CCCCCC2)Oc2ccccc21 30941808 SRZRFZHLBKTOGE-NRFANRHFSA-N 457.552 2.869 0 40 JFAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCc1cc(C(C)=O)ccc1OC 32910110 IUVONJITQJFNKW-UHFFFAOYSA-N 459.495 2.835 0 40 JFAB COC(=O)[C@@H](c1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2ccc(OC)c(OC)c2)CC1 32911904 CRAWWSRJKZOESH-HXUWFJFHSA-N 468.959 2.578 0 40 JFAB O=C(Nc1cccc(-n2cccn2)c1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 32925843 ZXAFWMNSFWERGZ-UHFFFAOYSA-N 468.535 2.683 0 40 JFAB COc1ccc([C@@H](CNC(=O)CSc2nnc(C)n2-c2ccccc2)N2CCOCC2)cc1 32969190 SDIWDBBHJDPRLX-JOCHJYFZSA-N 467.595 2.866 0 40 JFAB Cc1cccc(NC(=O)CN2CCN(C(=O)CCC(=O)N3CCC(c4ccccc4)=N3)CC2)c1C 35413685 LUVZKPVJWPGWQK-UHFFFAOYSA-N 475.593 2.803 0 40 JFAB C[C@H](OC(=O)c1ccc(CCNS(C)(=O)=O)s1)C(=O)Nc1ccc(OC(F)(F)F)cc1 40012701 CCIQPEDAJSZVJW-NSHDSACASA-N 480.486 2.922 0 40 JFAB Cn1c(=O)n(C)c2cc([C@H]3SCC(=O)Nc4c3c(O)nn4[C@H]3CCOC(C)(C)C3)ccc21 96117855 PXJAFPWXAMQDIR-SCLBCKFNSA-N 457.556 2.684 0 40 JFAB COCCn1/c(=N\C(=O)CS(=O)(=O)c2ccc(OC)cc2)sc2cc(F)cc(F)c21 101117442 RMLHFDASOQADQG-ZBJSNUHESA-N 456.492 2.537 0 40 JFAB Cc1cccc(-c2noc(CNS(=O)(=O)c3nnc(NC(=O)c4ccccc4C)s3)n2)c1 222550967 UZMGSZQBGODFOA-UHFFFAOYSA-N 470.536 2.936 0 40 JFAB C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1nc(-c2ccccc2Cl)no1 222643941 DTSUWVGLXVLUDS-CYBMUJFWSA-N 464.931 2.870 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 223857041 UURLYJQIDFQSIN-SFHVURJKSA-N 463.575 2.844 0 40 JFAB CC(C)CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 224502213 XILFVIFHWFSRQD-NRFANRHFSA-N 488.654 2.531 0 40 JFAB COc1ccc(OC[C@H](C)NC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1 225559889 KRZZZJLHMHRHMI-KRWDZBQOSA-N 478.567 2.596 0 40 JFAB Cc1cc(=O)[nH]c(-c2cccc(NC(=O)CCc3ccc(S(=O)(=O)NC4CC4)cc3)c2)n1 226051461 JXJLEBRZVQOPDR-UHFFFAOYSA-N 452.536 2.757 0 40 JFAB Cc1cnc(C(=O)N2CCC([C@H]3CCCCN3C(=O)CCNc3nc(C)cc(C)n3)CC2)cn1 257242362 ICDDQKDZIORRQH-JOCHJYFZSA-N 465.602 2.927 0 40 JFAB CC(=O)N1CCN(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)C[C@@H]1c1ccccc1 257306851 SWGYGXBDULZRKX-XMMPIXPASA-N 484.622 2.705 0 40 JFAB CCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(C(=O)OCC)cc3)C2)cc1 408656295 NFAQZNREPKXSSD-GOSISDBHSA-N 482.489 2.575 0 40 JFAB Cc1cc(NC(=O)COC(=O)CN2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)no1 408659715 MSJKSCJPHGEILV-UHFFFAOYSA-N 481.075 3.375 0 40 JFAB O=C(CN(Cc1c(Cl)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)NCCO 409060002 UGMOOMMMLATWJC-UHFFFAOYSA-N 451.759 2.946 0 40 JFAB O=C(C[C@@H](c1cc2c(cc1O)OCO2)c1coc2ccccc2c1=O)NCC(=O)Nc1ccccn1 524730861 ZZFFGUPPGBZTST-INIZCTEOSA-N 487.468 2.899 0 40 JFAB biogenic COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)Nc3ccc(C(N)=O)cc3)[C@@H]21 604404395 GEKUXJNOVXIIJK-XMMPIXPASA-N 486.484 2.556 0 40 JFAB biogenic CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)NC2COC2)C12CCN(C(=O)NC1CCCC1)CC2 1549174603 LYCGJSHZMYHQEU-QFIPXVFZSA-N 468.598 2.636 0 40 JFAB CCCc1cc(C(=O)N[C@@H]2C[C@@H](Oc3ccccc3)[C@H](O)[C@H]2N(C)CCc2ccccn2)on1 2037883909 HDXBWCAUIPTDBM-SDZTWWDVSA-N 464.566 2.876 0 40 JFAB COc1ccc(-c2nnn(CC(=O)N(C3CCCCC3)[C@@H](C)C(=O)NC3CCCC3)n2)cc1OC 885926 LWEYITSKHCPNSX-KRWDZBQOSA-N 484.601 2.966 0 40 JFAB Cc1cc(=O)oc2cc(O[C@H](C)C(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12 2138193 KVDDDSCQLKBLQF-ZUOKHONESA-N 450.447 2.868 0 40 JFAB biogenic O=C(COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)Nc1cc(F)ccc1F 2653447 BRWGSGJONWJYLW-UHFFFAOYSA-N 450.419 2.832 0 40 JFAB Cc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1C(=O)NCc1ccccn1 3378195 WDNZWXXTYFECFT-UHFFFAOYSA-N 491.573 2.919 0 40 JFAB CCS(=O)(=O)N1CCC[C@@H](c2nc(O)c3nnn(Cc4c(Cl)cccc4Cl)c3n2)C1 6161932 NZLBFUIYFVIITH-LLVKDONJSA-N 471.370 2.811 0 40 JFAB O=C(CNS(=O)(=O)/C=C/c1ccccc1)OCC(=O)N1CCC(Cc2ccccc2)CC1 8829676 UIKXKQXDWDFLJL-DTQAZKPQSA-N 456.564 2.601 0 40 JFAB COc1ccc([C@@H](CNC(=O)[C@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)N2CCCC2)cc1 9498199 IBYZOSDPELKETG-FGZHOGPDSA-N 482.606 2.562 0 40 JFAB Cn1c(=O)n(CC(=O)OCc2ccccc2)c(=O)c2c1nc1n2CCCN1c1ccc(Cl)cc1 9519016 IYAHOZZDYLXBOJ-UHFFFAOYSA-N 479.924 2.835 0 40 JFAB CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1ccc2c(c1)OCCCO2 9545527 VVEFFOHXPGUQOF-NRFANRHFSA-N 462.524 2.561 0 40 JFAB Cc1nc2scc(-c3cccs3)c2c(=O)n1CC(=O)NN1C(=O)NC2(CCCCC2)C1=O 9765323 MVKFWSJZKMBNDN-UHFFFAOYSA-N 471.564 2.781 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(c4ccccc4F)CC3)C2)cc1 9974496 ZYZXYSPCKYGQNH-SFHVURJKSA-N 461.559 2.584 0 40 JFAB O=C(CSc1nc(=O)n(C[C@H]2CCCO2)c2c1CCCC2)N1CCN(c2ccccc2)CC1 10255498 QXANOBVYLOPYJM-HXUWFJFHSA-N 468.623 2.742 0 40 JFAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCC(C(N)=O)CC1)c1ccc(C)c(Cl)c1 10299858 PEBJMOSSOFQEPX-UHFFFAOYSA-N 494.013 2.885 0 40 JFAB CC(C)(C)c1ccc(C(=O)NCC(=O)OCC(=O)Nc2sc3c(c2C(N)=O)CCC3)cc1 10609609 NZZNHGBYAANPRN-UHFFFAOYSA-N 457.552 2.545 0 40 JFAB NS(=O)(=O)c1ccsc1C(=O)OCC(=O)N[C@H](c1ccc(F)cc1)c1cccs1 10937055 ZGAJNCPTEAASPS-MRXNPFEDSA-N 454.526 2.659 0 40 JFAB COC(=O)c1ccc2c(=O)n(CCC(=O)N3CCN(c4ccc(F)cc4)CC3)c(=S)[nH]c2c1 12415874 UKXKECPCCYAXAE-UHFFFAOYSA-N 470.526 2.724 0 40 JFAB CN1C(=O)N(C)[C@]2(c3ccccc3)Nn3c(s/c(=C/c4ccccc4)c3=O)=N[C@]12c1ccccc1 12416618 GYXFTTSHYSNUQB-UUEXOPJZSA-N 481.581 2.619 0 40 JFAB NC(=O)c1nn(CC(=O)N2CCc3sccc3[C@H]2c2cccs2)c(=O)c2ccccc12 12699983 JGFZATSUTOBUMO-FQEVSTJZSA-N 450.545 2.793 0 40 JFAB COc1ccc(N(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)[C@@H](C)C(=O)NC2CCCC2)cc1 12701627 MWJKMWOHYOUUAJ-INIZCTEOSA-N 466.517 2.968 0 40 JFAB C[C@H](NC(=O)[C@H](C)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccc(F)cc1 12794695 YCEPPQLCGUDLGB-IRXDYDNUSA-N 451.539 2.927 0 40 JFAB Cc1ccc(-c2nnc(S)n2CC(=O)N(C)CC(=O)N2c3ccccc3NC(=O)C[C@H]2C)cc1 12890698 PDJKFYBBCJNAIA-MRXNPFEDSA-N 478.578 2.765 0 40 JFAB Cc1cc(Br)ccc1NC(=O)CNC(=O)c1ccc2c(c1)C[C@@H](C)N2S(C)(=O)=O 12981228 WLKIDMRHBMEBCB-CYBMUJFWSA-N 480.384 2.837 0 40 JFAB CCS(=O)(=O)N1CCc2cc(C(=O)COC(=O)[C@@H](C)NC(=O)c3ccccc3Cl)ccc21 13097918 QAFPTKMCAHQAAT-CQSZACIVSA-N 478.954 2.597 0 40 JFAB COCCn1nnnc1[C@@H](c1ccc(O)c(OC)c1)N1CCN(c2nc3ccccc3s2)CC1 13496463 CQHHNIDHZYOPFH-OAQYLSRUSA-N 481.582 2.555 0 40 JFAB C[C@@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1ccco1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 13510410 IKZIMWVZZMEZAT-KXBFYZLASA-N 478.509 2.779 0 40 JFAB CCOc1ccc(NC(=O)COc2ccc(C(=O)N3CCN(C(=O)C4CC4)CC3)cc2OC)cc1 13987766 YYTHJLDERGLOTB-UHFFFAOYSA-N 481.549 2.806 0 40 JFAB C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)CSc2nc(-c3cccs3)n[nH]2)C1=O 14139660 QMQGWBWMUOUEJS-HXUWFJFHSA-N 456.553 2.600 0 40 JFAB O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1CC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCO2 14201417 QPDWVRWIOXHTDN-SFTDATJTSA-N 474.517 2.766 0 40 JFAB NS(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)/C=C/c3cccc(Br)c3)CC2)cc1 15172549 VWIHJJCBADKXTB-RUDMXATFSA-N 492.395 2.987 0 40 JFAB CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1ccccc1F 15642536 CLYJDGSSZSTWCK-UHFFFAOYSA-N 465.547 2.710 0 40 JFAB CCOC(=O)C1CCN(C(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)CC1 19868684 CMAQRZLTPVHSOJ-UHFFFAOYSA-N 474.982 2.823 0 40 JFAB CCOC(=O)c1ccc(C)c(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)c1 20493718 SFRQZMXXSAHXRW-SFHVURJKSA-N 452.916 2.991 0 40 JFAB COc1ccc(S[C@@H](C)C(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)cc1OC 22517591 WKEHDFKJKKWIEA-HNNXBMFYSA-N 496.607 2.853 0 40 JFAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3C(=O)O)c(=O)n2[C@H]1c1ccccc1OC(C)C 22750495 KLEHPKSMCHNYPF-WLJFKGHSSA-N 492.553 2.894 0 40 JFAB COc1ccc(S(=O)(=O)NCCNC(=O)C[C@H](NC(=O)c2ccccc2)c2ccccc2)cc1 22987583 YTMDZQNVXMXWDH-QHCPKHFHSA-N 481.574 2.651 0 40 JFAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)N2c3ccccc3NC(=O)C[C@H]2C)cc1OCC 23058224 KPJCPSQIGOQSAJ-MRXNPFEDSA-N 475.567 2.868 0 40 JFAB O=c1c(Cl)c(Cl)cnn1-c1ccc(S(=O)(=O)N2CCN(c3nccs3)CC2)cc1 24052365 SYVFGFNUCFORLA-UHFFFAOYSA-N 472.379 2.507 0 40 JFAB O=C(CCN1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)N1CCc2ccccc21 30593129 KNGBYUKMHURPJZ-UHFFFAOYSA-N 467.513 2.991 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN([C@H](C)c3nc(N)nc(Nc4ccccc4)n3)CC2)cc1C 30629671 VOYOZYJGFNJQAZ-GOSISDBHSA-N 467.599 2.882 0 40 JFAB O=C(CN1CCN(C(=O)[C@@H]2CCCN2C(=O)c2ccco2)CC1)Nc1ccc(OC(F)(F)F)cc1 32721433 OINLUUHQUBOLSL-SFHVURJKSA-N 494.470 2.566 0 40 JFAB O=C(OCc1cc(=O)n2ccccc2n1)[C@H]1CCCN1S(=O)(=O)c1ccccc1C(F)(F)F 32829730 XQODNDOUOVUTBB-MRXNPFEDSA-N 481.452 2.610 0 40 JFAB C[C@@H](OC(=O)[C@@H]1CCCCN1S(=O)(=O)c1cccc2nsnc12)C(=O)N(C)c1ccccc1 32910215 LKUSZHJUABEEJV-QAPCUYQASA-N 488.591 2.829 0 40 JFAB O=C1C[C@H](c2cc(Br)ccc2OCC(=O)Nc2ccc(F)cc2)N2N=CNC2=N1 38200986 CWVMRLZDZISACZ-OAHLLOKOSA-N 460.263 2.782 0 40 JFAB Cc1nc2nc3ccn(CCCN4CCN(C)CC4)c(=O)c3c(-c3cccc(Cl)c3)n2n1 40398411 ZPSCDGHKLUXXGN-UHFFFAOYSA-N 451.962 2.706 0 40 JFAB Cc1ccccc1S(=O)(=O)N1CCN(Cc2cc(=O)n3nc(-c4cccs4)sc3n2)CC1 41077424 ZFMFEMSJJSCOKA-UHFFFAOYSA-N 487.632 2.694 0 40 JFAB CCc1ccc([C@H]2NC(=O)NC(CN3CCN(c4ccccc4F)CC3)=C2C(=O)OC)cc1 57415246 RPTFMNRDMIEHCE-HSZRJFAPSA-N 452.530 2.991 0 40 JFAB O=C(c1cccc(O)c1)N1CCN(c2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)CC1 68837251 OKQRRCLOVKSOPX-UHFFFAOYSA-N 479.846 2.968 0 40 JFAB CCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](C)CSc2nc3ccccc3s2)CC1 96306396 UIWJWNBBPTYHSG-HNNXBMFYSA-N 499.666 2.603 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 222956867 XFCIQCOYPIRSBS-GOSISDBHSA-N 463.575 2.762 0 40 JFAB CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C 224080021 FOMJKOAOHBQNMZ-OAQYLSRUSA-N 488.654 2.512 0 40 JFAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 225151362 BHZNGSCNDGFJES-HZPDHXFCSA-N 491.997 2.817 0 40 JFAB COc1ccc(N(CC(=O)NC[C@@H]2COc3ccccc3O2)S(=O)(=O)c2ccccc2)cc1OC 225240159 YBKWVZMQNSJNEA-LJQANCHMSA-N 498.557 2.855 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 225423685 HVXFQOGWFCAMAZ-OAHLLOKOSA-N 469.966 2.717 0 40 JFAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225569517 JBCFVSXERPXGTQ-AHRSYUTCSA-N 459.974 2.923 0 40 JFAB COc1ccc([C@H]2CN(CC(=O)Nc3ccc(N4CCOCC4)cc3)[C@@H]3CCNC[C@H]23)cc1 257201741 AIWHZZAKDCNVLO-UBFVSLLYSA-N 450.583 2.548 0 40 JFAB COc1ccc(-c2nccc([C@@H]3CCCN3C(=O)[C@]3(C)CCCN(S(C)(=O)=O)C3)n2)cc1 257252840 JWHIVOPQWMOYJK-NZQKXSOJSA-N 458.584 2.877 0 40 JFAB Cc1ncncc1C(=O)N1CCC(COc2ccc(Cl)cc2)(CC(=O)N2CCN(C)CC2)CC1 257319066 VQNNPKMMNKOFIH-UHFFFAOYSA-N 486.016 2.904 0 40 JFAB CNC(=O)c1cc(C)nc(C2(C)CCN(C(=O)C3(c4ccccc4F)CCOCC3)CC2)n1 257327762 XCPBFTKFUVLQIV-UHFFFAOYSA-N 454.546 2.912 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)cc1 260821460 XZPCHGLCNIYCFS-HXUWFJFHSA-N 473.639 2.990 0 40 JFAB CCc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)NCCCN3CCOCC3)CC2=O)cc1 408614656 FZMDZLDOZMCKCZ-OAQYLSRUSA-N 478.593 2.693 0 40 JFAB C[C@@H](C(=O)OCC(=O)Nc1ccc(Br)c(Cl)c1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408659001 LPXHNKNJDIMNLS-CESHALSISA-N 481.730 2.780 0 40 JFAB CCS(=O)(=O)N(CC(=O)N1CCN(c2cccc(C)c2C)CC1)c1ccc2c(c1)OCO2 408705333 CJZGXHPIWLEATI-UHFFFAOYSA-N 459.568 2.537 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccccc3OC)c(=O)n2[C@H]1c1ccc(OC)cc1 408881167 JZLYVJJFBRDMFN-PZHBDVNGSA-N 479.558 2.837 0 40 JFAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O 409116308 NIYHUSYFLGAURL-HNNXBMFYSA-N 463.556 2.637 0 40 JFAB OC1(CN2CCOC[C@@](O)(COc3ccc(F)c(F)c3)C2)CCN(c2ccccc2F)CC1 585282150 HOVRTPHNGJGFEP-XMMPIXPASA-N 466.500 2.578 0 40 JFAB O=C1Nc2cc(Cl)ccc2[C@@H]1C1CCN(C(=O)C2CCN(c3ccc4nncn4n3)CC2)CC1 589591442 VDYDMUJWRWZYKS-QFIPXVFZSA-N 479.972 2.969 0 40 JFAB O=C1CN(C(=O)CSc2nc3ccccc3c(=O)n2C[C@@H]2CCCO2)c2ccccc2N1 2644330 KBPQTPBLKQMFMZ-HNNXBMFYSA-N 450.520 2.653 0 40 JFAB Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)NC(=O)[C@H]2COc3ccccc3O2)cc1 2651060 QSOPOCNMWSGTLW-OAQYLSRUSA-N 466.446 2.510 0 40 JFAB CC(=O)c1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NS(=O)(=O)c4ccc(Cl)cc4)CO[C@H]23)cc1 4235833 HUQQXUREFIAANX-MTQWCTHYSA-N 480.926 2.604 0 40 JFAB biogenic,in-vitro CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN2C(=O)N[C@@](C)(c3ccc(Cl)cc3)C2=O)c1 8622783 INXTWPPAKXORGX-FQEVSTJZSA-N 499.376 2.649 0 40 JFAB O=C(c1ccc(-n2cccn2)cc1)N1CCN(S(=O)(=O)c2ccccc2Br)CC1 8772361 QPNVLLBOWANHPU-UHFFFAOYSA-N 475.368 2.782 0 40 JFAB C[C@]1(CSc2ccccc2C(=O)N2CCC(C(=O)N3CCCCCC3)CC2)NC(=O)NC1=O 9076752 NGIKHMRZFVONFU-XMMPIXPASA-N 472.611 2.632 0 40 JFAB C[C@H]1CN(C(=O)COC(=O)c2cccc(S(=O)(=O)N(C)c3cccc(Cl)c3)c2)C[C@H](C)O1 9144724 LZOPOWJINVPWSG-HOTGVXAUSA-N 480.970 2.958 0 40 JFAB Nc1c(N(Cc2ccco2)C(=O)c2ccc(F)cc2F)c(=O)[nH]c(=O)n1Cc1ccccc1 9257125 AVPGGSMREKTSAE-UHFFFAOYSA-N 452.417 2.885 0 40 JFAB CC(C)[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)NCCc1ccccc1 9341067 NEERNCNQTRHMNK-OFNKIYASSA-N 489.613 2.726 0 40 JFAB O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 9375923 QZXZCCJIVYRJON-UHFFFAOYSA-N 482.990 2.708 0 40 JFAB COc1ccc(CN(C)[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c(OC)c1OC 9492784 RBLLPUPEVGDVEE-KRWDZBQOSA-N 491.610 2.956 0 40 JFAB C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)N1CCC(C(=O)Nc3ccc4c(c3)OCO4)CC1)C2=O 9536269 OKBIXTXVGRMDJV-DXPJPUQTSA-N 498.580 2.729 0 40 JFAB O=C(CN(Cc1ccco1)Cc1ccco1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 9618502 XQGLBGFYASVPRI-UHFFFAOYSA-N 479.505 2.686 0 40 JFAB COc1ccccc1NC(=O)Cc1nnc(SCC(=O)Nc2ccc(C(C)=O)cc2)n1C 9699374 DYGPHBWVMYWXTG-UHFFFAOYSA-N 453.524 2.938 0 40 JFAB C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nnc(C3CC3)n2-c2ccccc2)C1=O 9716815 QWJJSVDHVDORGH-QHCPKHFHSA-N 462.535 2.735 0 40 JFAB O=C(O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9789396 QLRNXSQDHKAIDK-UHFFFAOYSA-N 460.508 2.586 0 40 JFAB O=C(CCNC(=O)N1CCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1)N1CCCC1 9883779 BEYVKJMLXYVLAS-UHFFFAOYSA-N 476.643 2.763 0 40 JFAB CCN(Cc1nc(-c2ccc(Cl)cc2)no1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 10431412 KGCNRBPQRXKHOI-UHFFFAOYSA-N 452.902 2.897 0 40 JFAB C[C@]1(c2cc(F)ccc2F)NC(=O)N(CC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)C1=O 11009903 MCZQITMVXIYJBQ-XMMPIXPASA-N 470.476 2.609 0 40 JFAB CCc1ccc(NC(=O)Cn2nc3c(=O)n(-c4ccc(Br)cc4)ccn3c2=O)cc1 12414660 LMRJQDDVURJESK-UHFFFAOYSA-N 468.311 2.611 0 40 JFAB Cc1ccc2nc(SCC(=O)N(CC(C)C)c3c(N)n(CC(C)C)c(=O)[nH]c3=O)[nH]c2c1 12485317 YSBLPVMDKFJGEV-UHFFFAOYSA-N 458.588 2.741 0 40 JFAB CC1CCC2(CC1)NC(=O)N(NC(=O)CSc1nnc(NCc3ccccc3)s1)C2=O 12584596 FXPSTZAANDNXNS-UHFFFAOYSA-N 460.585 2.774 0 40 JFAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)[C@H]1CCCN(C(=O)Nc2ccccc2)C1 12802969 JGISVGPLMAYRGQ-PZJWPPBQSA-N 487.626 2.762 0 40 JFAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O 12973959 UNNCBQJRQRWSII-HSZRJFAPSA-N 481.534 2.767 0 40 JFAB COc1cccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(C(=O)O)cc4)c(=O)n32)c1 13135828 KDSKIFOWMSGVQT-FNUHDPNESA-N 492.553 2.894 0 40 JFAB COc1ccc2[nH]cc(CCNC(=O)CCNC(=O)[C@@H]3CS[C@H]4c5ccccc5C(=O)N43)c2c1 13691518 QSUHFXRUDYJJBO-OFVILXPXSA-N 478.574 2.612 0 40 JFAB CC(=O)Nc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)NCCc3c[nH]c5ccccc35)[C@H]4C2=O)cc1 15894283 KSIUKGHMZRYBIB-PSELDJGJSA-N 470.529 2.772 0 40 JFAB biogenic O=C1O[C@](c2ccc(OP(=O)(O)O)cc2)(C2C=CC(OP(=O)(O)O)C=C2)c2ccccc21 16524408 BEAJWFHTHDWHOU-IELXDLANSA-N 480.302 2.792 0 40 JFAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CSc1nnc(CCC(N)=O)n1CC(C)C 17275029 PMUIPDBYNQUPDR-UHFFFAOYSA-N 455.588 2.885 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cc(C)nc(C(C)C)n4)CC3)CC2)cc1 17814381 NZXDLYKBOCIRHF-UHFFFAOYSA-N 485.654 2.966 0 40 JFAB C[C@@H](OC(=O)c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1)C(=O)Nc1cc(F)ccc1F 18445199 YSCDJBDRIHGXJI-CZUORRHYSA-N 468.478 2.606 0 40 JFAB CCN1CCN([C@@H](c2cc3ccc(C)c(C)c3[nH]c2=O)c2nnnn2Cc2ccccc2)CC1 19826528 JYWWSEKJVVYKKH-DEOSSOPVSA-N 457.582 2.907 0 40 JFAB O=C(Nc1ccccc1F)N(CCN1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 20109252 MUKOOHKITLDJSG-UHFFFAOYSA-N 482.512 2.805 0 40 JFAB O=C(C[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)Nc1ccc(OC(F)(F)F)cc1 20731976 DXIPXLWUZQDHPF-AWEZNQCLSA-N 451.357 2.763 0 40 JFAB CCn1c(COC(=O)CCCc2nc3ccccc3c(=O)[nH]2)nc2cc(S(=O)(=O)N(C)C)ccc21 22082637 PBFIDLGQMHKYMN-UHFFFAOYSA-N 497.577 2.609 0 40 JFAB COc1ccc(NC(=O)C(=O)NCCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1Cl 22229270 OYOCJUOWGMLZNB-UHFFFAOYSA-N 479.986 2.821 0 40 JFAB CCN(c1cc(OC)c(OC)cc1C(=O)N1CCN(c2ccc(F)cc2)CC1)S(C)(=O)=O 22252164 ZIMAQYDONJZJMJ-UHFFFAOYSA-N 465.547 2.591 0 40 JFAB CN(C)S(=O)(=O)c1ccccc1CNC(=O)N1CCN(Cc2ccc(Cl)s2)CC1 22434700 FYZFEMNKHFYPBU-UHFFFAOYSA-N 457.021 2.679 0 40 JFAB Cc1cccc(NC(=O)CSc2nc(=O)n(CCN3CCOCC3)c3c2CCCC3)c1C 22909187 VYXQOICAJDGTJQ-UHFFFAOYSA-N 456.612 2.802 0 40 JFAB CC(C)C(=O)N1CCC[C@@H](C(=O)N2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)C1 23187151 MKVZFVSOHYPWIN-LJQANCHMSA-N 463.644 2.712 0 40 JFAB C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)N1CCN(C/C=C/c3ccccc3)CC1)C2=O 23653721 DIYKINZNAHVEOD-FGYHGZIESA-N 452.599 2.981 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)[C@@H]2CS[C@@]3(C)CCC(=O)N23)c1 23681185 GYZIGTOZHMKJTR-UGKGYDQZSA-N 480.656 2.710 0 40 JFAB Cc1nc(S)sc1CC(=O)N1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1 23732605 FKLMDWSMRPWATH-UHFFFAOYSA-N 475.665 2.804 0 40 JFAB COc1cc(C(=O)N(C)Cc2c(C)nn([C@H]3CCS(=O)(=O)C3)c2C)cc(Cl)c1OC 24068138 GTCKZDLPBUTAMB-HNNXBMFYSA-N 455.964 2.802 0 40 JFAB COc1ccc(C)cc1NC(=O)CN1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 34874245 ZSDYVXOLEVUNHE-UHFFFAOYSA-N 471.501 2.967 0 40 JFAB CCc1cccc2c(/C=C3/C(=O)N(CC)C(=S)N3C)cn(CC(=O)NC[C@H]3CCCO3)c12 39556295 LGRSJVOZYBLFJE-BDBXIWDTSA-N 454.596 2.919 0 40 JFAB C[C@H](CCc1ccccc1)NC(=O)CSc1cc(-n2ccc(C(=O)NC3CC3)n2)ncn1 57520257 LSGXGJQJQBPCMM-MRXNPFEDSA-N 450.568 2.784 0 40 JFAB CN(Cc1cnn(-c2cccc(Cl)c2)c1)C(=O)CN(C)S(=O)(=O)c1ccc2c(c1)OCCO2 62566452 CHELHHABINKSJZ-UHFFFAOYSA-N 490.969 2.576 0 40 JFAB Cc1ccc(C(=O)Nc2ccc(N(S(C)(=O)=O)S(C)(=O)=O)c(Br)c2)s1 62569299 CHKAEFDQIKNFCF-UHFFFAOYSA-N 467.388 2.797 0 40 JFAB COC(=O)C1=C(CN2CCN(c3ccc(C(C)=O)cc3)CC2)NC(=O)N[C@@H]1c1ccc(F)cc1 67204918 RCSBMMQVXGWYLI-HSZRJFAPSA-N 466.513 2.632 0 40 JFAB CC1(C)[C@]2(C(=O)NCCCCCNC(=O)[C@]34CC[C@@](C)(C(=O)O3)C4(C)C)CC[C@@]1(C)C(=O)O2 100749370 SEFPLPMHIMRHQU-OJJQZRKESA-N 462.587 2.633 0 40 JFAB CCOC(=O)COc1c(/C=C2/NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(Cl)cc1OC 108984887 ALNXJESDSPCYBP-OVCLIPMQSA-N 492.868 2.763 0 40 JFAB Cc1ccccc1CN(C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)[C@@H](C)C(=O)NC(C)(C)C 222702439 SKSJJDINAOCJDH-SESVDKBCSA-N 453.583 2.968 0 40 JFAB C[C@@H](C(=O)NCc1ccccn1)N(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O 222707444 WOWQLGQGKWTZQB-NRFANRHFSA-N 494.617 2.577 0 40 JFAB Cc1ccc(CN(C(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)[C@@H](C)C(=O)NC(C)(C)C)cc1 222767978 ASFVSKBZLIDVAY-FQEVSTJZSA-N 488.654 2.940 0 40 JFAB CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 224068691 GCMNIWBPSPKJLQ-QFIPXVFZSA-N 499.633 2.987 0 40 JFAB CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 224608737 XMYRXZHHKNHDDU-OAQYLSRUSA-N 463.575 2.578 0 40 JFAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 225090531 HZFSOSUBLCJEBY-JOCHJYFZSA-N 474.627 2.633 0 40 JFAB COc1cc2c(cc1S(=O)(=O)Nc1ccc(C)c(S(=O)(=O)N3CCN(C)CC3)c1)CCCC2 225279293 PEFKSDBISJKNFY-UHFFFAOYSA-N 493.651 2.619 0 40 JFAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 225393553 RQUYMWZPVGTQDW-ZWKOTPCHSA-N 493.601 2.932 0 40 JFAB CC(C)(C)OC[C@@H](O)CN1CCN(CCNC(=O)C(c2ccccc2)c2ccccc2)CC1 244983869 IUSABXVBIWOMSR-DEOSSOPVSA-N 453.627 2.728 0 40 JFAB CNC(=O)c1cc(C)nc(C2(C)CCN(C(=O)C3(c4ccc(OC)cc4)CCOCC3)CC2)n1 257320457 VWXJYQIKBJHKHG-UHFFFAOYSA-N 466.582 2.782 0 40 JFAB COc1ccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)C)cc1 260704495 AVIGTKUWUHJVGH-QGZVFWFLSA-N 496.029 2.911 0 40 JFAB CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 260883613 CHIPLHYSRLAAOP-MOPGFXCFSA-N 477.602 2.966 0 40 JFAB COc1ccc(Cl)cc1S(=O)(=O)N[C@H](C)C(=O)N1CCN(C/C=C/c2ccccc2)CC1 408621575 LOSYOFNZELLLKL-AHKGRUIUSA-N 478.014 2.873 0 40 JFAB CN(C)CCNC(=O)c1ccc2c(c1)OCCCCCNC(=O)CN(Cc1ccccc1)C2 643573410 VPPAGKGHSDDWTQ-UHFFFAOYSA-N 452.599 2.659 0 40 JFAB CC(C)[C@H](c1nnnn1Cc1ccccc1)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 8586210 RDSGOKFDFSFIQW-XMMPIXPASA-N 490.564 2.873 0 40 JFAB CCOc1ccc(-n2ccc(=O)c(C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)n2)cc1 9129947 LZODKCBQHMAFMD-UHFFFAOYSA-N 470.532 2.897 0 40 JFAB CCn1c(CN2CCCCCC2=O)nnc1SCC(=O)N1CCN(c2ccccc2F)CC1 9208866 LVBDLDRSYQOYDI-UHFFFAOYSA-N 474.606 2.781 0 40 JFAB CCOc1ccccc1NC(=O)CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(F)cc1 9382037 XNYGRSRVXVDFIK-UHFFFAOYSA-N 496.524 2.503 0 40 JFAB O=C(CCN1C(=O)NC2(CCCC2)C1=O)Nc1nc2c(s1)CN(Cc1ccccc1)CC2 9515069 DDGPXIHVQLPTCJ-UHFFFAOYSA-N 453.568 2.895 0 40 JFAB O=C(N[C@@H](Cc1ccccc1)C(=O)OCC(=O)N1CCN(c2ccccc2)CC1)c1cccs1 9613238 IDVOCAAKGBBWLJ-QFIPXVFZSA-N 477.586 2.981 0 40 JFAB O=C([C@@H]1CCCN1C(=O)c1cccs1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 9713787 HCAZROLSLQSPAF-ZDUSSCGKSA-N 474.029 2.601 0 40 JFAB Cc1cc(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)NCc2ccccc2C)ccc1F 9748803 GGAMKUHYUCGKCO-HXUWFJFHSA-N 475.586 2.808 0 40 JFAB Cc1cn2c3c(=O)n(Cc4ccc(Br)cc4)c(=O)n(C)c3nc2n1Cc1ccco1 9829457 RGVWRXZRCQCTBP-UHFFFAOYSA-N 468.311 2.910 0 40 JFAB CCOC(=O)C1=C(COC(=O)c2ccc3c(c2)nc(C)c(=O)n3CC)NC(=O)N[C@H]1c1ccccc1 9865221 LIAZUMMUKLQIKF-QFIPXVFZSA-N 490.516 2.753 0 40 JFAB Cc1nc2ccccc2c(C)c1CC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 10037242 VIZGAIQCSQQVCE-UHFFFAOYSA-N 453.564 2.731 0 40 JFAB O=C(c1c[nH]nc1-c1ccc(F)cc1)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 10084778 GJOPEOLXLBGRLH-UHFFFAOYSA-N 450.442 2.641 0 40 JFAB C[C@H](OC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1)C(=O)NCc1ccc2c(c1)OCO2 11410796 DBBQOMZFYOCDJO-HNNXBMFYSA-N 492.525 2.591 0 40 JFAB CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)OCc1nc(-c3ccc(F)cc3)no1)n2C 12548022 IAFDMNSMIPHEEA-UHFFFAOYSA-N 487.513 2.689 0 40 JFAB Cn1ccnc1C(=O)c1cc(Sc2ccc(S(=O)(=O)N3CCOCC3)cn2)nc2ccccc12 12550821 FIPMUEHQDGVREJ-UHFFFAOYSA-N 495.586 2.766 0 40 JFAB O=C(OCc1nc2ccccc2c(=O)n1Cc1ccco1)c1cccc(N2CCCS2(=O)=O)c1 12895732 GDTPDFNLIVHGCB-UHFFFAOYSA-N 479.514 2.935 0 40 JFAB CNC(=O)NC(=O)[C@H](Sc1nc2ccccc2c(=O)n1CCCN(C)C)c1ccccc1 12974444 AZKPUCDPFNRFGN-LJQANCHMSA-N 453.568 2.637 0 40 JFAB O=C(OCCN1C(=O)c2ccccc2C1=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 13129607 QQQZOLSYQBQWQN-UHFFFAOYSA-N 476.938 2.580 0 40 JFAB Cc1sc2ncnc(SCC(=O)N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)c2c1C 13164250 CXKMYGAZJGUPHZ-GOSISDBHSA-N 484.603 2.911 0 40 JFAB CC(C)[C@H](C(=O)NCc1ccco1)N(CCc1ccccc1)C(=O)CNS(=O)(=O)c1ccccc1 13502784 AQLCMEPAWWXQNX-RUZDIDTESA-N 497.617 2.970 0 40 JFAB CCn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCC(=O)Nc1c(F)cccc1F 13956754 VQVPULRIIDZOMX-UHFFFAOYSA-N 475.477 2.966 0 40 JFAB Cn1c(SCC(=O)NN2C(=O)N[C@@](C)(CCc3ccccc3)C2=O)nnc1-c1ccc(F)cc1 14075781 GNOKOWJQDWKSCX-QHCPKHFHSA-N 482.541 2.688 0 40 JFAB NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)CSc1nnc(-c2cccs2)n1C1CC1 16133717 ZTRPEAKVVRJBIO-UHFFFAOYSA-N 461.594 2.670 0 40 JFAB Nc1nc(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)ncc1S(=O)(=O)c1cccs1 16842512 BSOIOSRUTUTLGS-UHFFFAOYSA-N 493.611 2.533 0 40 JFAB Cc1ccc(S(=O)(=O)N[C@H](C(=O)NC[C@@H](c2ccc(F)cc2)N2CCOCC2)C(C)C)cc1 18046648 SVZYQNOCEDITTD-GOTSBHOMSA-N 477.602 2.627 0 40 JFAB COc1ccc(N(CC(=O)NCc2ccccc2-n2ccnc2C)S(C)(=O)=O)cc1Cl 20039695 TZOYSBZZFHUZQL-UHFFFAOYSA-N 462.959 2.925 0 40 JFAB C[C@H]1C[C@H](C)CN(C(=O)CSc2nnc(CN(c3ccc(F)cc3)S(C)(=O)=O)n2C)C1 20416317 SGTWPWZZYKXJGX-GJZGRUSLSA-N 469.608 2.517 0 40 JFAB CC1CCC2(CC1)NC(=O)N(CN1CCN(S(=O)(=O)c3ccc4ccccc4c3)CC1)C2=O 20921845 MDLNVTXGHCCBPK-UHFFFAOYSA-N 470.595 2.604 0 40 JFAB O=C(Nc1ncccc1O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1 22263569 IRGPJLOCFQQIIG-UHFFFAOYSA-N 456.499 2.690 0 40 JFAB Cc1sc2nc(CN3CCN(C(=O)[C@@H](NC(=O)c4ccc(F)cc4)C(C)C)CC3)[nH]c(=O)c2c1C 23873057 UYWFFCWSDBYVGY-NRFANRHFSA-N 499.612 2.839 0 40 JFAB Cc1cccc2c(=O)n(CCCC(=O)Nc3ccc(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)cc3)cnc12 24692666 NLSNLCQMWSHQRY-RTBURBONSA-N 498.605 2.922 0 40 JFAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)NC12CC3CC(CC(C3)C1)C2 25702450 LEDBTVUGTVHUHL-UHFFFAOYSA-N 488.581 2.508 0 40 JFAB COc1ccc(NC(=O)C[C@H](NC(N)=O)c2cccc(C)c2)cc1S(=O)(=O)N1CCCCC1 32796077 MUNQKSPKEFSBSH-IBGZPJMESA-N 474.583 2.916 0 40 JFAB CC[C@H](C)[C@H](NC(=O)CNC(=O)Cc1c(C)c2c(cc(C)c3c(C)coc32)oc1=O)C(=O)O 43746712 ZTUUBFYOBDOHPM-MQJDWESPSA-N 456.495 2.739 0 40 JFAB biogenic CCOC(=O)C1=C(CN2CCC(N3CCCCC3)CC2)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1 57414525 XXRMFDNFIQNRJU-DEOSSOPVSA-N 486.613 2.825 0 40 JFAB CCOC(=O)C1=C(CN2CCC[C@@H](C(=O)OCC)C2)NC(=O)N[C@H]1c1cccc(Br)c1 67286168 BOBVNJRGZDPLJE-BEFAXECRSA-N 494.386 2.895 0 40 JFAB O=C1/C(=c2/sc3nc(=O)c(-c4ccccc4)nn3c2=O)c2ccccc2N1Cc1ccccc1 95951080 IJSBHBKXYBBBLQ-LSDHQDQOSA-N 464.506 2.643 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 222624028 CIVSQFWUCLYNMR-KRWDZBQOSA-N 463.575 2.878 0 40 JFAB COc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1 222640721 QNCKAEOVJOUESP-SFHVURJKSA-N 475.611 2.793 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O 223610362 FOCAYRKRHVKGTP-LJQANCHMSA-N 475.611 2.631 0 40 JFAB COc1cccc(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1 224087207 LRCQMHDEZKXQGP-IBGZPJMESA-N 475.611 2.651 0 40 JFAB Cc1ccc(N(CC(=O)NCc2ccc(CN3CCOCC3)cc2)S(C)(=O)=O)cc1Cl 224549654 LFCRVLMTJJRQOG-UHFFFAOYSA-N 466.003 2.563 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)N(C)Cc1ccc(Cl)cc1 224571513 HBDOFMPYTZFWJH-UHFFFAOYSA-N 466.987 2.961 0 40 JFAB CCOc1cc(CNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)ccc1OC 225540731 BBLSWODUZVRTKZ-KRWDZBQOSA-N 450.532 2.950 0 40 JFAB CCN(CC(=O)NCc1c(OC)cccc1OC)S(=O)(=O)c1ccc(OC)c(Cl)c1 226070927 HHXSSPXNHDJHON-UHFFFAOYSA-N 456.948 2.693 0 40 JFAB COc1cccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H]6C=C[C@H](C6)[C@H]5C4=O)c3)CC2=O)c1 226405563 DRWCAAVPLFQKNF-WECCILKDSA-N 472.497 2.965 0 40 JFAB CC(C)(C)OC(=O)N1CCC2(CC1)COC[C@@H](n1ccc3cc(C(N)=O)cnc31)[C@](C)(O)C2 257287334 PPMYALVZYZHTSA-WZONZLPQSA-N 458.559 2.865 0 40 JFAB COc1ccccc1[C@@H]1CN(C(C)=O)CCN1C(=O)c1ccccc1OCCN1CCCC1=O 257305005 SOANKBSSWREVIU-QFIPXVFZSA-N 465.550 2.742 0 40 JFAB COc1ccccc1[C@@H]1CN(C(C)=O)CCN1C(=O)c1cccc(OCCN2CCCC2=O)c1 257310042 UDLIRSLCIDHMQL-QHCPKHFHSA-N 465.550 2.742 0 40 JFAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc(Br)c1OCC(=O)OC 409126975 IIZAUOJOUKDJNJ-WUXMJOGZSA-N 474.285 2.521 0 40 JFAB Cc1c(C(=O)N2CC[C@@]3(CCc4nnc(C(=O)NC5CCCC5)n4CC3)C2)nc2ccccn12 2055793493 KKPYSDYUVPVRTL-RUZDIDTESA-N 461.570 2.775 0 40 JFAB COC(=O)C1=C(C)N=c2s/c(=C/c3sccc3C)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 677754 FNKAELOEZVTQBS-OBXYEHHASA-N 468.556 2.703 0 40 JFAB COc1cc2ccccc2cc1C(=O)OCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 2625256 QZYVYDVKMJRUGP-UHFFFAOYSA-N 484.530 2.665 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)ccc3O)c(=O)n2[C@H]1c1ccccc1 6487862 AZXYRTQVUFSBEC-YMFQVDJJSA-N 450.516 2.513 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@H]1c1cccs1 6545087 ACJHALFTFXKSAP-JCAJYURWSA-N 498.582 2.794 0 40 JFAB CN(C(=O)CSc1nc(C2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C)c1ccccc1 9517454 AYRXJJMTUJJVEP-UHFFFAOYSA-N 453.568 2.830 0 40 JFAB C[C@@H]1C[C@@H](Sc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)n2C2CCCC2)C(=O)O1 9797360 KAXOQMUKTYQVTM-DNVCBOLYSA-N 492.623 2.877 0 40 JFAB COc1ccc(Cn2c(=O)c3cccnc3n(CC(=O)Nc3cccc(Cl)c3)c2=O)cc1 9830954 CDODMGCFRGGOOL-UHFFFAOYSA-N 450.882 2.907 0 40 JFAB Cc1ccc(C)c(N2CCN(C(=O)c3cccc(NC4=N[C@@H]5CS(=O)(=O)C[C@@H]5S4)c3)CC2)c1 9860407 XOQPWGFNHMHTSF-IRLDBZIGSA-N 484.647 2.946 0 40 JFAB O=C1C[C@@H](NC2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C(=O)N1c1ccc(F)cc1 9933855 TVBZQSKQYNUXHR-LJQANCHMSA-N 465.934 2.554 0 40 JFAB COc1cc2c(cc1OC)CN(S(=O)(=O)CCNC(=O)c1ccccc1C(F)(F)F)CC2 10705425 QZQQLPNJXZZFLA-UHFFFAOYSA-N 472.485 2.841 0 40 JFAB NC(=O)c1ccc(NC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2cccnc2)cc1 11696063 OGTDBMBRNFCJCC-UHFFFAOYSA-N 458.927 2.664 0 40 JFAB COc1ccc(CCNC(=O)CSc2ncnc3c2nnn3Cc2ccccc2F)cc1OC 11758547 OAQMFWMNLYIMNJ-UHFFFAOYSA-N 482.541 2.877 0 40 JFAB COc1cccc(N(CC(=O)NC2CCCCC2)C(=O)Cn2nnc(-c3ccc(C)o3)n2)c1 12705077 ZFMBJHGYPOCMQN-UHFFFAOYSA-N 452.515 2.732 0 40 JFAB Cn1c(Cc2cccs2)nnc1SCc1cccc(S(=O)(=O)N2CCOCC2)c1 12749414 FDSOYNBTSQSEDN-UHFFFAOYSA-N 450.611 2.781 0 40 JFAB CCOC(=O)C1=C(C)N([C@@H]2CCS(=O)(=O)C2)C(=O)N[C@H]1c1ccc(Br)cc1 12818114 ZKKAALGBIZHNEV-ZBFHGGJFSA-N 457.346 2.540 0 40 JFAB Cc1nn(C)c(C)c1CCC(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1 12977987 SUTQXTWQPLXNOV-UHFFFAOYSA-N 459.399 2.809 0 40 JFAB COc1ccc(OC)c(-c2cc3ccc4c(c3oc2=O)CN([C@@H]2CCS(=O)(=O)C2)CO4)c1 13690720 JGLBZVQMAOMQON-OAHLLOKOSA-N 457.504 2.816 0 40 JFAB biogenic CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)N[C@H](C)c3ccc4c(c3)OCO4)CC2=O)cc1 14023338 PDVISTDZJDLTOY-SJLPKXTDSA-N 487.578 2.676 0 40 JFAB CCOC(=O)c1c(NC(=O)CSc2nnnn2C)sc2c1CCN(Cc1ccccc1)C2 14162759 NGMMYNFLTPYULM-UHFFFAOYSA-N 472.596 2.737 0 40 JFAB COC(=O)c1ccc(OC)cc1OCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 14360743 MNACKIDTZWXILO-UHFFFAOYSA-N 498.557 2.547 0 40 JFAB Cc1cccc(N(CC(=O)NC(C)(C)C)C(=O)C[S@@](=O)CC(=O)Nc2ccc(F)cc2)c1 19941139 GDUACTFDICQMHP-JGCGQSQUSA-N 461.559 2.769 0 40 JFAB O=C(O)[C@H](c1c(-c2ccccc2)[nH]c2ccccc12)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 20676377 YCAMCBNYLMYSAY-JPYJTQIMSA-N 453.564 2.765 0 40 JFAB CCn1c(CN2CCN(c3cccc(OC)c3)CC2)nc2cc(S(=O)(=O)N(C)C)ccc21 23935964 BZFVNQZMPLURFK-UHFFFAOYSA-N 457.600 2.637 0 40 JFAB COC(=O)[C@H](c1ccc(F)cc1)N1CCN(C(=O)[C@@H](NC(=O)c2ccc(C)cc2)C(C)C)CC1 24527994 BJTRVOOBQXPYGT-GOTSBHOMSA-N 469.557 2.947 0 40 JFAB CC[C@H](C)[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NCc1ccc(NC(=O)C2CC2)cc1 25849572 VHIZZLGUEFBXCB-BTYIYWSLSA-N 468.579 2.805 0 40 JFAB Cc1cc(I)ccc1NC(=O)[C@@H]1CN(S(C)(=O)=O)c2ccccc2O1 30754914 SUDGTKLGDPCFFL-INIZCTEOSA-N 472.304 2.765 0 40 JFAB COc1ccc(S(=O)(=O)c2c(C)cc(C)n(CC(=O)NCc3ccc(F)cc3)c2=O)cc1OC 35396821 XDSHBUOZOMNEAQ-UHFFFAOYSA-N 488.537 2.771 0 40 JFAB COc1ccc(CCN2CC(=O)N(c3ccc(C(C)C)cc3)[C@H]3CS(=O)(=O)C[C@H]32)cc1OC 36589961 AVHQVMDXFISHSM-YADHBBJMSA-N 472.607 2.884 0 40 JFAB CCN(CC)S(=O)(=O)c1cc(C(=O)NC2CCN(CCCc3ccccc3)CC2)n(C)c1 40090076 ANHGQRDUFXNNSF-UHFFFAOYSA-N 460.644 2.883 0 40 JFAB CCOC(=O)CCN(C[C@H]1CCCN1CC)S(=O)(=O)c1ccc(OCC)c(OCC)c1 48286147 STPOBOGEOYKERK-GOSISDBHSA-N 456.605 2.912 0 40 JFAB CC(=O)N1CCc2cc([C@@H](O)CN3[C@H]4CC[C@@H]3CC(O)(c3ccc5c(c3)OCO5)C4)ccc21 57774479 PYGZACYHCWQSAK-KRTKHCGQSA-N 450.535 2.872 0 40 JFAB Cc1nc(-c2ccccc2)n(CC(=O)NCc2cccc(Br)c2)c(=O)c1CCO 67300403 AXZHJABGDOGCNM-UHFFFAOYSA-N 456.340 2.832 0 40 JFAB COc1cccc(Cn2c(=O)c3sccc3n(CC(=O)NCc3ccc(OC)c(OC)c3)c2=O)c1 67694937 JXEZNILKELPOLB-UHFFFAOYSA-N 495.557 2.615 0 40 JFAB Cc1ccc(S(=O)(=O)NCCC(=O)O)c(C)c1N(C)S(=O)(=O)c1ccc(Cl)cc1 95116961 LDCVGFYMBWVGNS-UHFFFAOYSA-N 460.961 2.535 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(I)cc1 222627386 AOEORLVTCNMMPU-CYBMUJFWSA-N 470.282 2.972 0 40 JFAB CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC)cc1 222790787 HVNVNCFMSFAMBQ-INIZCTEOSA-N 466.003 2.734 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 223741587 IMRNUOKETHZBPE-MRXNPFEDSA-N 482.002 2.668 0 40 JFAB COc1ccccc1OCCNC(=O)C1CCN(S(=O)(=O)CCCc2ccccc2)CC1 224219363 WABDIDAFNQDDOQ-UHFFFAOYSA-N 460.596 2.865 0 40 JFAB COc1ccc([C@H]2CN(C(C)=O)[C@@H]3CCN(CC(=O)Nc4ccc(NC(C)=O)cc4)C[C@H]23)cc1 257208889 BNYGXOIOSNVJBL-UBFVSLLYSA-N 464.566 2.929 0 40 JFAB C[C@H](NC(=O)[C@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1)c1ccc2c(c1)OCCO2 260826479 BKGIACOSFBGUIV-HXPMCKFVSA-N 452.916 2.516 0 40 JFAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(c4ccc(F)cc4)CC3)C2)c1 408561257 RNUCMIUHJHFURN-SFHVURJKSA-N 491.585 2.592 0 40 JFAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1)c1ccc(Cl)cc1 408615721 RLIFDCPELLBKNJ-QGZVFWFLSA-N 465.959 2.654 0 40 JFAB COc1ccccc1N1C[C@@H](C(=O)Oc2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2)CC1=O 408660893 LXUXOERDMOTCPP-VRAFFPSXSA-N 472.497 2.965 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3O)c(=O)n2[C@H]1c1ccccc1OCC 408738450 KVSSHVZPPDQJOL-PZHBDVNGSA-N 494.569 2.911 0 40 JFAB CC(C)CCN1CCOCCOc2ccc(C(=O)N(C)C[C@@H](O)CO)cc2Cc2cccc(c2)C1 2037949587 SOTXSJIOONFGSD-AREMUKBSSA-N 484.637 2.960 0 40 JFAB COCCNC(=O)[C@H]1C[C@@H](NC(=O)Nc2ccc(F)c(F)c2)[C@H](c2cnc(-c3ccccc3)[nH]2)[C@@H]1O 2332241790 HZOFQMHRFLBAMV-ZHODDXKCSA-N 499.518 2.772 0 40 JFAB CN1C(=O)[C@@H](CC(=O)Nc2ccccc2F)N(NC(=O)c2ccc(Br)cc2)C1=S 1078070 RPAUZXHQHCSHKS-OAHLLOKOSA-N 479.331 2.689 0 40 JFAB O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)OCC(=O)c1c[nH]c2ccccc12 3304841 BZBBLVHCBQJDAW-UHFFFAOYSA-N 456.520 2.548 0 40 JFAB CCCn1c(N)c(N(CCOC)C(=O)CSc2c(Cl)cccc2Cl)c(=O)[nH]c1=O 3417213 UBGNDVZTCPKTCR-UHFFFAOYSA-N 461.371 2.607 0 40 JFAB CCOC(=O)N1CCN(C(=O)[C@@H]2c3ccccc3C(=O)N(C)[C@H]2c2ccc(OC)cc2)CC1 3657852 LLJNCOMAIKXAAB-YADHBBJMSA-N 451.523 2.906 0 40 JFAB CCCCc1ccc(NC(=O)COC(=O)CNC(=O)c2cc(OC)c(OC)c(OC)c2)cc1 4291027 OSHIRFJLFLFFQV-UHFFFAOYSA-N 458.511 2.967 0 40 JFAB Cn1ccnc1SCCNC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 8720056 CNKJAWGEEDENLE-UHFFFAOYSA-N 456.593 2.689 0 40 JFAB O=C(CN1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)Nc1ccc(N2CCOCC2)cc1 8747330 JFVSCPSHJIIKAE-UHFFFAOYSA-N 466.538 2.541 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cc(OC)c2c(c1)OCCO2 9125540 WIOBMSHFPNZFCF-UHFFFAOYSA-N 462.524 2.902 0 40 JFAB CC(C)[C@@H](C(=O)O[C@@H](C)C(=O)Nc1ccc(N2CCOCC2)cc1)N1C(=O)c2ccccc2C1=O 9491916 OTZBJYFFSQLCEJ-JTSKRJEESA-N 479.533 2.714 0 40 JFAB CC(C)CN(C(=O)CN(C)C(=O)c1ccc(Cl)c(Cl)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 9506794 DYMXCKZRQGCPAY-UHFFFAOYSA-N 498.411 2.843 0 40 JFAB COc1ccc(/C=C/C(=O)OCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)cc1 9662427 TZKOVEAGAITRIV-IZZDOVSWSA-N 452.916 2.794 0 40 JFAB CCn1c(Cn2nnc(-c3ccc(C(C)C)cc3)n2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9685438 QBQGDMUCMBUPTL-UHFFFAOYSA-N 495.609 2.902 0 40 JFAB CC(C)CCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Cl)c(Cl)c2)CC1 9714461 GWYDBEKYXLQVKC-UHFFFAOYSA-N 479.412 2.947 0 40 JFAB CN(CC(=O)Nc1cccc(F)c1)CC(=O)N(C)CC(=O)Nc1ccccc1Br 9822052 KEIKLLQCBRKRTQ-UHFFFAOYSA-N 465.323 2.556 0 40 JFAB Cc1cc(Cl)ccc1N(CC(=O)Nc1ccccc1C(=O)N1CCOCC1)S(C)(=O)=O 9891996 XXRDKSGREFWZBH-UHFFFAOYSA-N 465.959 2.526 0 40 JFAB COc1cccc2cc(C(=O)O[C@@H](C)C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c(=O)oc12 9956620 NRQFJYLOTMVAQF-HNNXBMFYSA-N 477.473 2.783 0 40 JFAB COC(=O)C1=C(C(=O)c2ccc(Br)cc2)[C@@H](c2cccc(F)c2)n2nnnc2N1 10232000 OYAHKIRRENDRNR-MRXNPFEDSA-N 458.247 2.900 0 40 JFAB CCn1cc(C(=O)NCCc2ccccc2)c(=O)c2cc(F)c(N3CCN(C(C)=O)CC3)cc21 12325167 DLQXJSXNVXZIHK-UHFFFAOYSA-N 464.541 2.802 0 40 JFAB O=C(CN1CCN(S(=O)(=O)c2ccccc2Cl)CC1)NC12CC3CC(CC(C3)C1)C2 12976147 LGXJBTSTFCXOKE-UHFFFAOYSA-N 452.020 2.731 0 40 JFAB C[C@@H](NC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1C(N)=O)c1ccc2c(c1)CCCC2 13163943 SZUIMIQUFDOEMB-QGZVFWFLSA-N 485.606 2.705 0 40 JFAB O=C(c1ccc(S(=O)(=O)NC2CC2)cc1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 14241488 YNXRCEJHSYALOV-UHFFFAOYSA-N 454.474 2.504 0 40 JFAB COc1ccc(C(=O)/N=c2\sccn2Cc2ccc(C)cc2)cc1S(=O)(=O)N1CCOCC1 15652055 VFRDGOWNMMNQFX-VHXPQNKSSA-N 487.603 2.677 0 40 JFAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccccc3OC)CC2)N[C@@H]1c1ccc(Cl)cc1 18077714 MSXBMLBAEGWVNG-LEWJYISDSA-N 470.957 2.877 0 40 JFAB Cc1nc2sccc2c(=O)n1NC(=O)c1cccc(S(=O)(=O)N2C[C@@H](C)C[C@@H](C)C2)c1 18231665 CCMBBJCLWKTNDN-OKILXGFUSA-N 460.581 2.817 0 40 JFAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(C)CC2)c2cccc(C(F)(F)F)c2)cc1 20028445 NYTTVAPEWOVRQB-UHFFFAOYSA-N 455.502 2.983 0 40 JFAB C[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)N(c1ccccc1)S(C)(=O)=O 20107986 DTIGRFMZJXOQFW-INIZCTEOSA-N 474.564 2.676 0 40 JFAB COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)N4CCN(Cc5ccccc5)CC4)ccc3c2=O)cc1 20116999 PPVAGLFPZLHOLV-UHFFFAOYSA-N 484.556 2.705 0 40 JFAB COc1ccc([C@H](C)NC(=O)COc2ccc(Cl)cc2S(=O)(=O)N2CCOCC2)cc1OC 22250463 JVTZEQDQDRJZPI-HNNXBMFYSA-N 498.985 2.634 0 40 JFAB Cc1ccc(CNC(=O)[C@@H](C)Sc2nc(C3CC3)nc3c2c(=O)[nH]c(=O)n3C2CC2)cc1 22419142 OCWODXLUNRNIOH-CYBMUJFWSA-N 451.552 2.798 0 40 JFAB CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCOCC3)c2)c(Cl)c1 22515815 PGESIPHJVRYAGY-UHFFFAOYSA-N 482.942 2.799 0 40 JFAB O=C(CN1CCN(Cc2nc3ccccc3s2)CC1)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 22799806 ZGDOEIUGONLXCB-HXUWFJFHSA-N 484.647 2.634 0 40 JFAB CCCOc1ccc(N2C(=O)C[C@H](N3CCN(S(=O)(=O)c4ccc(C)c(C)c4)CC3)C2=O)cc1 23230813 PBZJIJXBUSZZTR-QHCPKHFHSA-N 485.606 2.731 0 40 JFAB COc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(CC(=O)c3ccccc3)c(=O)n2C)cc1 23989681 DHYFNLMFAJMOIL-MRXNPFEDSA-N 459.506 2.576 0 40 JFAB CCOC(=O)Cc1nnc(SCC(=O)NC(=O)NC2CCCCC2)n1Cc1ccccc1 24716361 JUBMTRYDSXPAEH-UHFFFAOYSA-N 459.572 2.683 0 40 JFAB Cc1cc(NC(=O)c2ccco2)sc1C(=O)N1CCN(c2nnnn2-c2ccccc2)CC1 24777966 VQOUHKSCIQWYHY-UHFFFAOYSA-N 463.523 2.840 0 40 JFAB Cc1cccc(Nc2nnc(SCC(=O)N3CCN(CC(=O)NC(C)(C)C)CC3)s2)c1 34857542 OECBBDSMEXMRBV-UHFFFAOYSA-N 462.645 2.741 0 40 JFAB COc1ccc2[nH]cc(CCNC(=O)c3nc(CC(=O)Nc4ccc(F)cc4F)no3)c2c1 36352752 KGEVJYLXBRXGIV-UHFFFAOYSA-N 455.421 2.991 0 40 JFAB C[C@H](Sc1nc2sc3c(c2c(=O)n1C[C@@H]1CCCO1)CCC3)C(=O)NC[C@H]1CCCO1 36385006 OTGKLRRECBVCSH-ZNMIVQPWSA-N 463.625 2.902 0 40 JFAB CCS(=O)(=O)N1CCC(C(=O)Nc2ccnn2Cc2ccc(Br)cc2)CC1 36784323 YFFRJYIEABMKMU-UHFFFAOYSA-N 455.378 2.694 0 40 JFAB COc1ccc(NC(=O)Cn2nc3c(-c4nc(-c5cccc(F)c5)no4)cccn3c2=O)cc1 57504309 RGECPJVSCUXIQA-UHFFFAOYSA-N 460.425 2.999 0 40 JFAB COc1ccccc1N1CCN(C(=O)Cn2c(-c3ccc(Cl)cc3)nc(C)c(CCO)c2=O)CC1 67300500 JGDYFHRTPXUZGZ-UHFFFAOYSA-N 496.995 2.764 0 40 JFAB Cn1c(CN2CCCCCC2)cc(=O)c(O)c1CN1CCN(CCOc2ccc(F)cc2)CC1 95479950 MBFYHRRQGAZYLD-UHFFFAOYSA-N 472.605 2.803 0 40 JFAB O=C(CCCc1ccccc1)N1CCN(C(=O)c2nnn3c2CO[C@H](c2ccccc2)C3)CC1 97137683 PRGLVPHGUOSXKY-QHCPKHFHSA-N 459.550 2.857 0 40 JFAB CCOc1ccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(OC)c(Cl)c4)C(=O)[C@@H]32)cc1 101168967 XPDTYQLOHWYXAC-RBUKOAKNSA-N 457.874 2.679 0 40 JFAB O=C(O)CCCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@H]1[C@H]3Sc2[nH]c(=O)sc2C12CCCCC2 101262090 MVYUPMVLFWOTID-YTKNBERCSA-N 462.593 2.845 0 40 JFAB CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 222935689 HUBZXFQPSLIVAX-BDTNDASRSA-N 453.583 2.702 0 40 JFAB Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)CC1 223865451 JQZATNHFGUEFTO-SFHVURJKSA-N 478.636 2.818 0 40 JFAB COC(=O)CSc1nnc(NC(=O)c2ccccc2NS(=O)(=O)c2ccccc2)s1 225318043 FSIZRLNUGIVZTK-UHFFFAOYSA-N 464.550 2.856 0 40 JFAB Cc1cc(Nc2cc(N3CCN(C)CC3)nc(C[C@@H]3CCN(C(=O)Cc4ccccc4)C3)n2)[nH]n1 257239262 HOPPCJUCGXYSLI-NRFANRHFSA-N 474.613 2.637 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCC(C(N)=O)CC2)cc1NC(=O)c1cccc(Cl)c1 408562094 XTKSAYVLJWBFMS-UHFFFAOYSA-N 465.959 2.877 0 40 JFAB NC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2Cl)CC1 408588483 GKOMEGIIWIBLPA-UHFFFAOYSA-N 491.997 2.584 0 40 JFAB CN(C)S(=O)(=O)c1ccc(CNC(=O)C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 408713155 MBYWTUHFEBWSMM-UHFFFAOYSA-N 453.520 2.984 0 40 JFAB COc1cccc(-c2ccc3c(c2)NC(=O)CN2CCN(C(=O)c4ccncc4)C[C@@H]2CO3)c1 1772594669 ISIYZESVVCNYNR-OAQYLSRUSA-N 458.518 2.915 0 40 JFAB O=C(CSc1nnc2n(CC(=O)N3CCCC3)c3ccccc3n12)Nc1ccc2c(c1)OCO2 1325747 GGQZBEVSXSHIMU-UHFFFAOYSA-N 478.534 2.766 0 40 JFAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccco1)Cc1nnnn1Cc1ccco1)OCCO3 1373968 XPBATHXFNPZTII-UHFFFAOYSA-N 474.477 2.723 0 40 JFAB CC(C)C[C@@H](NC(=O)[C@H](CCCNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C)C(N)=O 6190434 DLESLZSNPIALHC-RBUKOAKNSA-N 478.590 2.603 0 40 JFAB COc1ccc(C(=O)[C@H](C)OC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)cc1 8630405 XURUGZFBIQSVJM-ULQDDVLXSA-N 461.536 2.921 0 40 JFAB CC(C)CNS(=O)(=O)c1ccc(NC(=O)Cn2nc(-c3ccc(F)cc3)ccc2=O)cc1 8829065 YGUBJNNZNFOXDV-UHFFFAOYSA-N 458.515 2.622 0 40 JFAB CCn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCC(=O)N[C@@H]1CCCC[C@H]1C 9426887 XRHOURCMRFPCAG-GDBMZVCRSA-N 459.572 2.744 0 40 JFAB O=C(Nc1nnc(-c2ccc3c(c2)OCCO3)o1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 9427716 XFWNMGCEXDNUST-UHFFFAOYSA-N 470.507 2.935 0 40 JFAB C[C@@H](NC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(-n2ccnc2)cc1 9442249 YNNPKXRUEFYKPM-LJQANCHMSA-N 468.579 2.703 0 40 JFAB CCN(CC)S(=O)(=O)c1cc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)ccc1Cl 9914291 WQLUDTNAVXBBJG-UHFFFAOYSA-N 463.987 2.969 0 40 JFAB COc1ccc(/C=C/C(=O)NCc2nnc(SCC(=O)N[C@@H]3CCCC[C@H]3C)n2C)cc1OC 10041652 RTNGMLZNZRRKFW-CJXWSEAPSA-N 487.626 2.949 0 40 JFAB COc1cc(NC(=O)Cc2cccs2)c(C(=O)OCC(=O)NC(=O)NC(C)(C)C)cc1OC 10840511 HPFGZLZGXUOOLF-UHFFFAOYSA-N 477.539 2.728 0 40 JFAB Cc1cc(=O)[nH]c(-n2nc(-c3ccco3)cc2NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n1 12006453 UPCLFWBJETWMDP-UHFFFAOYSA-N 494.533 2.561 0 40 JFAB COc1cc(C(=O)OCc2cn3cc(Cl)ccc3n2)ccc1OCC(=O)N1CCOCC1 12427043 JONPNYNABDNHCP-UHFFFAOYSA-N 459.886 2.591 0 40 JFAB CN(CC(=O)Nc1ccccc1C(=O)c1ccccc1)S(=O)(=O)c1ccc2c(c1)OCCO2 12689261 XOUYKRPPJPKEIJ-UHFFFAOYSA-N 466.515 2.948 0 40 JFAB COc1ccc(-c2nnn(CC(=O)N(c3cccc(F)c3)[C@@H](C)C(=O)NC3CCCC3)n2)cc1OC 12701458 JLOFMDVIBUHPRM-INIZCTEOSA-N 496.543 2.977 0 40 JFAB COc1cc(C)c(S(=O)(=O)N2CCN(c3ccc(-n4nc(C)c(C)c4C)nn3)CC2)cc1C 13009406 JGUJTJWCHZIDPK-UHFFFAOYSA-N 470.599 2.724 0 40 JFAB CCCCN(C(=O)CN1CCC[C@@H]1c1ccc2c(c1)OCCO2)c1c(N)n(CCCC)c(=O)[nH]c1=O 13031613 IMVROGTYQDARJF-LJQANCHMSA-N 499.612 2.660 0 40 JFAB O=S(=O)(c1ccc(CNCc2cc(Cl)c3c(c2)OCCCO3)cc1)N1CCOCC1 13113435 WSAPXGGOBQBMPS-UHFFFAOYSA-N 452.960 2.812 0 40 JFAB O=C([C@H](Sc1nnc(N2CCOCC2)n1Cc1ccccc1)c1ccccc1)N1CCOCC1 13163746 ARIFSOJSVXMFLG-JOCHJYFZSA-N 479.606 2.855 0 40 JFAB CCC[C@H](C(=O)NC(C)(C)C)N(C[C@@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1 13503190 UVGGJBUAGSHHLR-PKOBYXMFSA-N 488.050 2.709 0 40 JFAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N[C@@H]2CCN(Cc3ccccc3)C2)C1=O 14093323 HIYNDROYEUHNPI-YIXXDRMTSA-N 456.546 2.998 0 40 JFAB CC(C)CN(C(=O)COc1ccc(F)cc1Br)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 14198907 OXRCZLDXJTWIQS-UHFFFAOYSA-N 485.354 2.744 0 40 JFAB CC(=O)Nc1ccc(CC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1 14244344 UWTXXNBOJJRCPB-UHFFFAOYSA-N 451.548 2.874 0 40 JFAB CCOC(=O)C1=C(CN(CC)Cc2nc3cc(Cl)ccc3c(=O)[nH]2)NC(=O)N[C@@H]1c1ccco1 15451356 REDKZLYPAZFQRE-HXUWFJFHSA-N 485.928 2.863 0 40 JFAB Cc1c(Cl)ccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@@H]2CCCN21 16001299 NFPIGKHDJZHKST-UNKHORCTSA-N 465.893 2.808 0 40 JFAB CC(C)NC(=O)CSc1nc2cc3c(cc2c(=O)n1Cc1ccc(C(=O)NC(C)C)cc1)OCO3 16839968 YJEVHUGWUWGTDF-UHFFFAOYSA-N 496.589 2.928 0 40 JFAB COc1ccc(NC(=O)CN(C)C(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)cc1 18003289 URECWLPQQLATIJ-UHFFFAOYSA-N 459.568 2.889 0 40 JFAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@H]1c1ccco1 20637023 BZFXDBZSDIYUIR-ROUUACIJSA-N 464.444 2.827 0 40 JFAB Cn1ccnc1SCC(=O)Nc1ccc(C(=O)N2CCN(Cc3ccncc3)CC2)cc1 22356833 HERSQVLWCHSOLC-UHFFFAOYSA-N 450.568 2.504 0 40 JFAB COCCNS(=O)(=O)c1ccc(C(=O)N[C@@H](c2ccc(Cl)cc2)c2nccn2C)cc1 22749959 YKOBLQNQVJOSDN-IBGZPJMESA-N 462.959 2.518 0 40 JFAB O=C(CSc1nc(=O)n(CCCN2CCOCC2)c2c1CCCC2)Nc1ccccc1F 22909230 UEWLNDKNZVLYIU-UHFFFAOYSA-N 460.575 2.714 0 40 JFAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCN(C)CC2)c2ccccc2Cl)cc1 22935081 IUMCSSAESBXQTE-UHFFFAOYSA-N 479.046 2.597 0 40 JFAB Cc1ccc([C@]2(C)NC(=O)N(CN3CCC(C(=O)Nc4ccc5c(c4)OCO5)CC3)C2=O)cc1 23844981 SABYRSUZZHQJDF-VWLOTQADSA-N 464.522 2.799 0 40 JFAB CCCn1c(N2CCN(C(=O)c3ccc(OC(C)C)cc3)CC2)nc2c(C)nn(C)c2c1=O 28557150 OAKMCPXOFGOBJR-UHFFFAOYSA-N 452.559 2.598 0 40 JFAB COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)N1C[C@H](C(=O)N(C)C)Oc2ccccc21 32810505 OPABCRCSQOIVOJ-XMMPIXPASA-N 499.523 2.987 0 40 JFAB C[C@@H]1CC[C@H]2[C@](C)(CC[C@H](OC=O)[C@@]2(C)COC=O)[C@@]12CC[C@@](CCOC=O)(COC=O)O2 35805314 ZXRGOMJMRQGALF-USVXRKKKSA-N 468.543 2.578 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3nc(CN4CCC(C)CC4)cs3)CC2)cc1 36397867 MGIOHGRRLGYFOH-UHFFFAOYSA-N 491.683 2.628 0 40 JFAB CCOc1ccc(-c2noc(Cn3cnc4c(nnn4Cc4cc(F)cc(F)c4)c3=O)n2)cc1OC 44169415 RDCWMHLFWVCBQH-UHFFFAOYSA-N 495.446 2.820 0 40 JFAB CC(=O)c1sc2nc(CN3CCCN(S(=O)(=O)c4ccc(F)cc4)CC3)[nH]c(=O)c2c1C 57312667 QQMZQTKENOBTGV-UHFFFAOYSA-N 478.571 2.531 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3O)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 59418464 LSANTBXVGJEFGI-VLOXRPPESA-N 480.542 2.521 0 40 JFAB O=C(CN1N=C(C(=O)Nc2ccc(F)cc2)CCC1=O)Nc1ccc(I)cc1 67336833 GVLBPVVWEFIWPG-UHFFFAOYSA-N 494.264 2.986 0 40 JFAB C/C=C(\C)[C@H](O)[C@@H](C)/C=C(\C)[C@H](O)[C@@H](C)/C=C(\C)[C@H](O)[C@@H](C)/C=C(\C)[C@H](O)[C@H](O)C(=O)O 67913076 FAFFKNVECSVFQT-PWPWFKEGSA-N 454.604 2.589 0 40 JFAB biogenic,in-vitro C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 85426221 RFDAIACWWDREDC-JLDIWXJHSA-N 465.631 2.565 0 40 JFAB in-vitro CCNC(=O)c1nn(Cc2ccc(F)c(Cl)c2)c(=O)c2c(O)c3n(c12)[C@@H](C)CN(CC)C3=O 87493319 DNABWGUFTZTVKA-NSHDSACASA-N 475.908 2.531 0 40 JFAB COc1ccccc1NC(=O)/C=c1/s/c(=C\c2c(C)nn(Cc3ccc(C)cc3)c2C)c(=O)n1C 96765633 LNSUQIUPKGSLNV-DXCMWQDSSA-N 488.613 2.873 0 40 JFAB COc1ccc([C@@H]2Cn3nnc(C(=O)N4CCN(C(=O)c5ccccc5Cl)CC4)c3CO2)cc1 97943593 HDWOIOBUJVOKNH-NRFANRHFSA-N 481.940 2.810 0 40 JFAB Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2cc(Cl)ccc21 100837243 JIDYEHWUFRODAO-VZCXRCSSSA-N 451.957 2.655 0 40 JFAB CN(C(=O)COC(=O)CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)[C@]1(c2ccccc2Cl)CCCCC1=O 102865796 ULBZTMDBKQEXKL-BFIDETRKSA-N 486.952 2.631 0 40 JFAB Cc1cccc(C)c1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Br)cc2)C1 138706047 YJWXYBYZKGEYOK-INIZCTEOSA-N 488.338 2.741 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 222961228 CUVFSVVEILPTAX-HXUWFJFHSA-N 463.575 2.925 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 223122436 GWPNLNPGKITDMS-HXUWFJFHSA-N 482.002 2.668 0 40 JFAB O=C(NCCO)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1 223216747 BLINPOJAKIHOMO-XMMPIXPASA-N 450.510 2.953 0 40 JFAB COC(=O)CSc1nnc(NC(=O)[C@H](C)N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)s1 223394080 RROAWOOPNJZWHM-QMMMGPOBSA-N 499.423 2.903 0 40 JFAB CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 223549680 DLLVEUYYYNUYQA-NRFANRHFSA-N 473.639 2.992 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 223651908 FABDFIMSUDVDAX-FQEVSTJZSA-N 459.612 2.931 0 40 JFAB CCOc1cc(CNS(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)ccc1OC 224082890 WUTJAXJGIBFZGX-UHFFFAOYSA-N 462.553 2.985 0 40 JFAB C[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 224087187 PUHVUOVTYYUOME-HXUWFJFHSA-N 471.623 2.971 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 224768173 LYTCVJZDWBFBKR-HXUWFJFHSA-N 459.612 2.867 0 40 JFAB CC1(C)O[C@H]2[C@H](O1)[C@H](COC(=O)c1ccccc1)O[C@H]2n1ccc(NC(=O)c2ccccc2)nc1=O 245241910 TZLDOHYHINLXCG-DEXHYYOUSA-N 491.500 2.770 0 40 JFAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCCN1CCOCC1)c1ccc(C)c(Cl)c1 408618874 GQHQJAOUCRZCSE-UHFFFAOYSA-N 496.029 2.609 0 40 JFAB CC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(Cl)cc3Cl)C2)cc1 408653597 ITSRGDWGCPBCGY-AWEZNQCLSA-N 492.315 2.871 0 40 JFAB O=C1CN(C(=O)c2ccc(NC(=O)c3cnn(-c4ccccc4F)c3-n3cccc3)cc2)CCN1 1565524271 DONJWLGYCITENU-UHFFFAOYSA-N 472.480 2.626 0 40 JFAB C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@]21C 2060999620 RFDAIACWWDREDC-CLDNCNJJSA-N 465.631 2.565 0 40 JFAB CCOC(=O)c1sc(NC(=O)Cn2c(CC(=O)N3CCCC3)nc3ccccc32)nc1C 903374 VVLOXQQLRHORMR-UHFFFAOYSA-N 455.540 2.782 0 40 JFAB Cc1cccc(N2CCN(S(=O)(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)CC2)c1C 922841 ANFCJGFALGWAGZ-UHFFFAOYSA-N 477.652 2.989 0 40 JFAB C[C@@H](Sc1nnnn1-c1ccc(Cl)cc1)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F 3493467 IKPPQLDVGJTNCX-SECBINFHSA-N 470.864 2.969 0 40 JFAB COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C4\C(=O)Nc5ccccc54)c(=O)n32)cc1 3769819 WBOIHWGTUOYOKK-AGGMBTAESA-N 489.553 2.518 0 40 JFAB CCC[C@H](C(=O)NC1CCCCC1)N(C[C@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1 4400529 LMAVNIGBPQYFML-IFMALSPDSA-N 497.633 2.729 0 40 JFAB O=C(NCc1ccc2c(c1)OCO2)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(COc2ccccc2)nn1 8298799 YIJOGHLLSFJWJY-WPYKKVEZSA-N 475.549 2.613 0 40 JFAB biogenic,in-vitro Cn1c(=O)c2c(nc3n2CC(c2ccc(Br)cc2)=NN3c2ccccc2)n(C)c1=O 8439871 MUWHFOKCCLMLGY-UHFFFAOYSA-N 465.311 2.752 0 40 JFAB COc1cc(OC)cc([C@H](NS(=O)(=O)c2ccc3c(c2)OCCCO3)c2nccn2C)c1 8719880 GGGNSRKPQPFTLA-NRFANRHFSA-N 459.524 2.667 0 40 JFAB COc1ccc(N(CC(=O)NCCSCc2cccc(C)c2)S(C)(=O)=O)cc1OC 8958869 JMYDUMPLFWFQCW-UHFFFAOYSA-N 452.598 2.828 0 40 JFAB C[C@H]1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2C(N)=O)c2ccccc2S1 9222552 BGWDEMZZEYLLOH-INIZCTEOSA-N 489.619 2.866 0 40 JFAB CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)CC(=O)Nc1ccc(Br)cc1F 9491221 AICFYJRYLVXRJW-UHFFFAOYSA-N 479.350 2.934 0 40 JFAB O=C(CS(=O)(=O)c1cn(CC(=O)N2CCCCC2)c2ccccc12)Nc1ccc2c(c1)OCCO2 9519700 KRYBDCCGHWOTMY-UHFFFAOYSA-N 497.573 2.837 0 40 JFAB Cc1ccc2[nH]c(SCC(=O)Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)nc2c1 9546199 HECRSFYGYBSFOX-UHFFFAOYSA-N 460.581 2.931 0 40 JFAB COc1ccc(CCNC(=O)Cn2c(=O)c3sccc3n(Cc3ccc(F)cc3)c2=O)cc1OC 9598798 ORLJQQSQHPAREH-UHFFFAOYSA-N 497.548 2.788 0 40 JFAB NC(=O)NC(=O)COC(=O)c1ccccc1NC(=O)CSc1ncnc2sc3c(c12)CCCC3 9644077 MSMVAZMAPXUFCT-UHFFFAOYSA-N 499.574 2.653 0 40 JFAB CC[C@]1(c2ccc(C)cc2)NC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)C1=O 9723266 LGKWIMDJPOSZOI-XMMPIXPASA-N 484.578 2.575 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)CC1 9799194 CGJUBJRNVOVOSD-UHFFFAOYSA-N 492.561 2.686 0 40 JFAB Cc1ccc(C)c(N2CCN(C(=O)c3cccc(NC4=N[C@H]5CS(=O)(=O)C[C@@H]5S4)c3)CC2)c1 9860408 XOQPWGFNHMHTSF-UNMCSNQZSA-N 484.647 2.946 0 40 JFAB CC[C@]1(C)NC(=O)N(CC(=O)OCC(=O)N2N=C(c3ccc(C)cc3)C[C@H]2c2ccco2)C1=O 9945831 ZCMMEXBGPDBASK-UUOWRZLLSA-N 466.494 2.529 0 40 JFAB O=C(CSc1nnc(N2CCOCC2)n1Cc1ccccc1)N1CCN(c2ccc(F)cc2)CC1 9950570 PYWAUKOBFQPFRO-UHFFFAOYSA-N 496.612 2.743 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(c4ccccc4F)CC3)C2)cc1C 9974581 QSTPQLUMTLVOTC-LJQANCHMSA-N 475.586 2.892 0 40 JFAB CCOC(=O)C1=C(N)Oc2c(c(=O)[nH]c3ccccc23)[C@@H]1c1cc(OC)c(OC)cc1OC 10326141 QGIBZYOPTXSCNF-SFHVURJKSA-N 452.463 2.812 0 40 JFAB COc1cc(NC(=O)COC(=O)CCn2cnc3c(C)cccc3c2=O)c(OC)cc1Cl 11659927 QCBPYWHGQYBNKT-UHFFFAOYSA-N 459.886 2.948 0 40 JFAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)NCCCn3ccnc3)c12 11696216 CBPMAFVLQSRJTF-INIZCTEOSA-N 484.607 2.844 0 40 JFAB O=C(COc1ccc(Cl)cc1)NCCn1ncc2c(=O)n(Cc3ccc(F)cc3)cnc21 12071734 GKXMTYIUFSJWKT-UHFFFAOYSA-N 455.877 2.629 0 40 JFAB Cc1ccc(-n2c(=O)c3oc4ccccc4c3n(CC(=O)Nc3ccc(C(N)=O)cc3)c2=O)cc1 12140756 CRMLRWVIINOMJT-UHFFFAOYSA-N 468.469 2.945 0 40 JFAB O=C(O[C@@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1)c1ccco1 12619975 PWVNFVZRVHTWRU-OAQYLSRUSA-N 470.503 2.837 0 40 JFAB COC(=O)c1c(NC(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCO4)C2=O)sc2c1CC[C@@H](C)C2 12761504 DTCYHUYTNQDUNJ-OIRASMEMSA-N 499.545 2.794 0 40 JFAB CCCn1c(=O)n(CCC(=O)N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)c2ccccc21 12776574 YKTFRYSBRMVILP-UHFFFAOYSA-N 491.013 2.790 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSCc1c(C)noc1C 12896702 IPKZTNVDOCTXAD-UHFFFAOYSA-N 469.585 2.583 0 40 JFAB O=C(NCc1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1 12915051 RHCGGVUNKUGBED-UHFFFAOYSA-N 486.377 2.981 0 40 JFAB Cc1cc(C)c(O)c(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)[nH]n2)c1 13127097 DFINJOFCTCSTNQ-UHFFFAOYSA-N 456.524 2.672 0 40 JFAB CCn1cc(C(=O)N[C@@H](CCSC)C(=O)NCc2ccco2)c(=O)c2cc3c(cc21)OCO3 13608063 WQQVONJVYBEKKE-KRWDZBQOSA-N 471.535 2.511 0 40 JFAB CCCC(=O)Nc1ccc(C(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCCO4)C2=O)cc1 14094598 LETGDYWGJUJITK-DEOSSOPVSA-N 451.479 2.846 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)N3CC(=O)Nc4ccccc43)CC2)cc1C 14242861 HKKMRPWKNHSKTI-GOSISDBHSA-N 499.589 2.621 0 40 JFAB CC(=O)N[C@H](CC(C)C)C(=O)N1CCC[C@@H]1[P@](=O)(O)C[C@@H](Cc1ccccc1)C(=O)O 14976178 DGMLSHVZZKUDPN-AQNXPRMDSA-N 452.488 2.700 0 40 JFAB COc1ccc(NC(=O)c2ccc(CNS(=O)(=O)c3ccc(NC(C)=O)cc3)cc2)cn1 15616939 YNSPZMMFOOWVDA-UHFFFAOYSA-N 454.508 2.779 0 40 JFAB O=C1[C@@H]2[C@@H](Cc3ccccc3)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1CCc1ccccc1 15959342 PVBCCAXXJJYJBQ-QUIZSENMSA-N 451.526 2.892 0 40 JFAB biogenic O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)c1 16478779 WYVLPOPZAKXVMB-VXKWHMMOSA-N 460.486 2.538 0 40 JFAB CCN1CCN(c2ccc(NC(=O)C3CCN(S(=O)(=O)c4c(C)noc4C)CC3)cc2C)CC1 16725521 QAKSBDKCZVZDCM-UHFFFAOYSA-N 489.642 2.781 0 40 JFAB Cc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2ccc(F)cc2F)c1 17135578 MOUBPZTXKBTWTF-UHFFFAOYSA-N 484.488 2.552 0 40 JFAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)c2ccccc2)cc1OC 19856181 LAUBAWPLQOPKKC-UHFFFAOYSA-N 484.530 2.944 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3ccccc3F)CC2)NC(=O)N[C@H]1c1ccc(F)cc1 20557928 IUNAJERIJQVVAI-QFIPXVFZSA-N 456.493 2.958 0 40 JFAB O=C(O)[C@H](c1c[nH]c2ccc(OCc3ccccc3)cc12)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 20676934 STQXPOUYAJYTCB-DVECYGJZSA-N 483.590 2.677 0 40 JFAB Cc1cc(C)nc(SCc2nc3cc(NC(=S)NCCN4CCOCC4)ccc3n2C)n1 20713825 VRXZDZOBPSEXCC-UHFFFAOYSA-N 471.656 2.891 0 40 JFAB COc1ccc([C@H](c2sc3nc(C)nn3c2O)N2CCN(C(=O)c3ccco3)CC2)cc1 23157323 XYOJRBULMQEAKP-GOSISDBHSA-N 453.524 2.954 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)N2CCN(CN3C(=O)N[C@@](C)(c4ccc5c(c4)CCC5)C3=O)CC2)c1 23882569 OADOAUFWQUYHLF-SANMLTNESA-N 496.633 2.523 0 40 JFAB CCc1ccc(NC(=O)Cn2c(CN3CCOCC3)nc3sc4c(c3c2=O)CCC4)cc1 25394894 ZZEWCIMRFOZDRT-UHFFFAOYSA-N 452.580 2.980 0 40 JFAB NC(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc(-c2csc(N3CCOCC3)n2)cc1 26773623 SKAQWQLDZBGYFJ-LJQANCHMSA-N 451.552 2.865 0 40 JFAB O=C(Nc1cccc(S(=O)(=O)NCc2ccco2)c1)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 28273955 XJKPPCFMSBBCHW-INIZCTEOSA-N 497.529 2.521 0 40 JFAB CCOC(=O)COc1c(Cl)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OC 34835353 VWAYKKYOTUCZSN-NVNXTCNLSA-N 492.868 2.763 0 40 JFAB COc1ccc2nc3c(cc2c1)CC1(C(=O)N(C)C(=O)N(C)C1=O)[C@@H]1CN(c2ccccc2)CCN31 36331984 IMFQBGGTSMUVQB-QFIPXVFZSA-N 485.544 2.532 0 40 JFAB C[C@H]1CCCCN1C(=O)CN1CCN(c2ccc(-c3ccc4c(c3)OCCCO4)nn2)CC1 58196060 NTLCAXZFWJCRNU-IBGZPJMESA-N 451.571 2.828 0 40 JFAB COC(=O)c1ccccc1NC(=O)Cn1c(-c2ccc(Cl)cc2)nc(C)c(CCO)c1=O 67300509 YQMROSBRBPXQAM-UHFFFAOYSA-N 455.898 2.832 0 40 JFAB O=C(C[C@H](CN1CCN(Cc2ccccn2)CC1)C(=O)O)Nc1cccc(C(F)(F)F)c1 71280206 ZHMMAOWGUJRLKY-MRXNPFEDSA-N 450.461 2.948 0 40 JFAB CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 222766898 XXKQVTDQNJEJFP-SOUVJXGZSA-N 466.365 2.798 0 40 JFAB COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc3sncc3c2)c(Cl)c1 222834750 BUZGVCMCZOXOKP-UHFFFAOYSA-N 455.945 2.892 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O 222858601 ZLVBCGAYLITEJF-GOSISDBHSA-N 463.575 2.531 0 40 JFAB C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccccc1C(=O)NCc1cccnc1 223028853 RTSTUBJHLLREOP-QGZVFWFLSA-N 482.562 2.813 0 40 JFAB CCOc1ccc(-c2noc(CNS(=O)(=O)c3ccc4c(c3)CCN4C(=O)C3CC3)n2)cc1 224033061 LLUNPTGADMKOGS-UHFFFAOYSA-N 468.535 2.913 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 224649123 GGFUXPXIGHYVFY-IBGZPJMESA-N 459.612 2.959 0 40 JFAB COc1cc(CNS(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)cc(OC)c1OC 224785335 JXIOHNHKDOUMTN-UHFFFAOYSA-N 478.552 2.603 0 40 JFAB Cc1nccn1-c1ccc(CNS(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)cc1 225112927 FZYJTHFGOPFMHI-UHFFFAOYSA-N 454.537 2.763 0 40 JFAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 225262298 PGZKRHKHQOATAN-OAQYLSRUSA-N 463.575 2.925 0 40 JFAB COC(=O)c1cc(NC(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)cc(C(=O)OC)c1 225577243 SMNUQJBZSLHTGS-UHFFFAOYSA-N 484.477 2.723 0 40 JFAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCC[C@H]2c2ccc3c(c2)OCCCO3)C1=O 245237770 WBRQSNGVSXZTQK-FNZWTVRRSA-N 478.549 2.873 0 40 JFAB CC(=O)N1CCN(CC(=O)Nc2ccc3c(c2)OCCO3)C[C@@H](Cc2cncc3ccccc23)C1 257285724 PIMLETYNQNCYQW-HXUWFJFHSA-N 474.561 2.968 0 40 JFAB CC(C)(C)C1CCN([C@H]2[C@H](NC(=O)Cn3ccnc3)C[C@@H](Oc3ccccc3F)[C@@H]2O)CC1 257334135 YERONJNMEQIBOC-ZXMXYHOLSA-N 458.578 2.846 0 40 JFAB COc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)c2)CC1=O 408660892 LXUXOERDMOTCPP-LTSYSURUSA-N 472.497 2.965 0 40 JFAB CCCn1c(=O)c2ccccc2n(Cc2nc(-c3cc(OC)c(OC)c(OC)c3)no2)c1=O 823024227 GZICFWOWQACFPZ-UHFFFAOYSA-N 452.467 2.697 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)C2CC2)cc1 1333434 UKQBEJMIVPNYLY-UHFFFAOYSA-N 465.597 2.509 0 40 JFAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)CNS(=O)(=O)/C=C/c2ccc(C)cc2)c1C 3436851 WTBXPWJDUHFYKM-FMQWLBJXSA-N 476.551 2.821 0 40 JFAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1 8733751 SJTFNZIZDJMISD-UHFFFAOYSA-N 490.593 2.733 0 40 JFAB Cc1ccc(S(=O)(=O)[C@H](CNS(=O)(=O)c2ccc3c(c2)OCCO3)c2cccnc2)cc1 9005528 UEXMKOPRGMBKQZ-JOCHJYFZSA-N 474.560 2.655 0 40 JFAB COc1cc([C@@H]2[C@H](C(=O)OCC(C)C)C(=O)C[C@](C)(O)[C@H]2C(=O)OCC(C)C)ccc1O 9033355 FJZKABHJGTZDRK-CTVDGRRTSA-N 450.528 2.839 0 40 JFAB biogenic CC(=O)Nc1sc(C)c(C)c1C(=O)O[C@H](C)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 9159858 OZHANJDGYJUYKG-GFCCVEGCSA-N 467.569 2.758 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N[C@H](C)c2ccc(-n3ccnc3)cc2)CC1 9201717 HJTWXWOTKYFMQK-OAHLLOKOSA-N 457.556 2.755 0 40 JFAB COc1cc(C(c2c(O)cc(C)n(C)c2=O)c2c(O)cc(C)n(C)c2=O)cc(Cl)c1OC 9340206 FABSSQRORCPZNH-UHFFFAOYSA-N 460.914 2.963 0 40 JFAB Cc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)o2)cc1S(=O)(=O)N1CCOCC1 9503292 VRDKCEOPKOSCDY-UHFFFAOYSA-N 488.591 2.721 0 40 JFAB C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)N1CCC(n3c(=O)[nH]c4ccccc43)CC1)C2=O 9513627 OHDBSODGOABWHF-CPJLOUKISA-N 467.570 2.630 0 40 JFAB O=C(NCCS(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1)c1ccc(Br)o1 9569844 KXJXUTJAKSESRG-UHFFFAOYSA-N 476.780 2.577 0 40 JFAB CC(=O)c1cccc(N(CC(=O)Nc2ccccc2C(=O)NCc2cccnc2)S(C)(=O)=O)c1 9615233 XDQLQDZMJGQZNO-UHFFFAOYSA-N 480.546 2.619 0 40 JFAB COc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)Nc3cccc(Cl)c3)c2=O)cc1 9660617 VXMWAWNDUMBDSE-UHFFFAOYSA-N 450.882 2.907 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)OCC(=O)Nc1ccc2c(c1)OCO2 9664988 MHYCUFIYJVBUKB-UHFFFAOYSA-N 460.508 2.694 0 40 JFAB COC(=O)c1cc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc4ccccc4c3)C2=O)cc(C(=O)OC)c1 9715680 ROBPGGUSPKLRLX-SANMLTNESA-N 489.484 2.819 0 40 JFAB COc1ccc(OC)c(NC(=O)c2nnn(Cc3cc(Br)ccc3OC)c2N)c1 9749117 DGSZRAOHQQUKJM-UHFFFAOYSA-N 462.304 2.949 0 40 JFAB Cc1cc(C)c(CNC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)c(=O)[nH]1 10458253 ZWGIULFOKNOHAC-UHFFFAOYSA-N 451.548 2.669 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2ccccc2)c1 11026036 CGZYFFGKUPXCSO-UHFFFAOYSA-N 450.582 2.505 0 40 JFAB COCCn1/c(=N\C(=O)c2cccc(OC)c2OC)sc2cc(S(C)(=O)=O)ccc21 12237945 MHUSRDQHMZJSFZ-QZQOTICOSA-N 450.538 2.511 0 40 JFAB O=c1[nH]c(CN2CCN(S(=O)(=O)c3ccccc3Cl)CC2)nc2ccc(Cl)cc12 12778494 LGILNPQVJIUDKC-UHFFFAOYSA-N 453.351 2.736 0 40 JFAB Cc1cc(=O)oc2cc(OCC(=O)Nc3ccc(Cl)c(S(=O)(=O)N4CCOCC4)c3)ccc12 12856656 LMKYETFIPSITOB-UHFFFAOYSA-N 492.937 2.793 0 40 JFAB COCCN(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCCC1)c1ccc(OC)cc1 13508009 DNWYJZPYJAOXAO-HSZRJFAPSA-N 471.554 2.683 0 40 JFAB O=C1C[C@H](C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)CN1CCc1c[nH]c2ccc(F)cc12 13944924 SCTCFVYLYSOQHY-FQEVSTJZSA-N 492.551 2.771 0 40 JFAB CCn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)nnc1-c1cccs1 14226356 YTAIEWGQRIQECM-UHFFFAOYSA-N 495.627 2.791 0 40 JFAB CCCOc1c(Br)cc(C(=O)NNC(=O)c2n[nH]c3c2CCCC3)cc1OC 15544350 MKEYBQKOAVTLAD-UHFFFAOYSA-N 451.321 2.923 0 40 JFAB O=C1[C@@H]2C=C[C@H](n3nc(O)n(Cc4ccccc4)c3=O)C[C@H]2C(=O)N1c1ccccc1Cl 16481041 XYYVIVUIIOFNDY-GVDBMIGSSA-N 450.882 2.759 0 40 JFAB CCOc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)c2ccccc2)cc1 17315257 AJTFDRKUOBHDPM-UHFFFAOYSA-N 463.519 2.608 0 40 JFAB COc1ccc(C(=O)O[C@H](C)c2nc3sc(C)c(C)c3c(=O)[nH]2)cc1S(=O)(=O)NC1CC1 17595191 ULQWBTZRBCDPDP-LLVKDONJSA-N 477.564 2.969 0 40 JFAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NC[C@@H]2CCCO2)cc1Cl 22248059 HRIRDHCTAORUHA-PXNSSMCTSA-N 466.987 2.924 0 40 JFAB C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(Cc2ccsc2)CC1 22789865 OAOQQJHEHHJNOC-SFHVURJKSA-N 462.641 2.677 0 40 JFAB COc1ccc(S(=O)(=O)N[C@H](C(=O)N2CCC[C@@H](C(=O)Nc3ccccc3)C2)C(C)C)cc1 23422575 YIXHFOYVYGUGDZ-GCJKJVERSA-N 473.595 2.875 0 40 JFAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)Nc3cccc(N(C)S(C)(=O)=O)c3)CC2)cc1 24609113 NAGPVAGRAOFYEW-UHFFFAOYSA-N 479.624 2.571 0 40 JFAB O=C(Nc1cccc(S(=O)(=O)NCc2ccco2)c1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 28273951 XJKPPCFMSBBCHW-MRXNPFEDSA-N 497.529 2.521 0 40 JFAB COc1cc(OC)cc([C@H](NC(=O)[C@@H]2CC(=O)N(c3ccccc3F)C2)c2nccn2C)c1 29130834 ZABUGCUMXRFYLA-ZHRRBRCNSA-N 452.486 2.835 0 40 JFAB COCCNC(=O)CSc1ccccc1C(=O)Nc1ccc(N2CCN(C)CC2)cc1C 32976359 BNMBAJUUIXOGID-UHFFFAOYSA-N 456.612 2.854 0 40 JFAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2[C@@H]2NC(=O)[C@H]([C@H]3SC(=O)NC3=O)S2)cc1 35053105 CLOVYWLAWYKJIL-UGNRZPKXSA-N 468.560 2.713 0 40 JFAB Cc1ccc(S(=O)(=O)NCc2nnc(SCC(=O)Nc3c(C)cccc3C)n2C)cc1 35288949 GMHGAGAPFCPHPR-UHFFFAOYSA-N 459.597 2.950 0 40 JFAB CCOC(=O)c1cccc(NC(=O)[C@H]2[C@@H]3C(=O)N4[C@@H]([C@H](C)C(=O)C[C@@H]4c4ccco4)[C@]34C=C[C@H]2O4)c1 36369733 NSUJNRIEBKWESB-ZQUNXEFBSA-N 490.512 2.896 0 40 JFAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)[C@H]2CC(=O)N([C@H](C)c3ccccc3)C2)CC1 36385147 MUAJSLDFZLGZBT-GGAORHGYSA-N 462.594 2.996 0 40 JFAB CCCC[C@H](C)[C@@H]1CC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)O1 40403588 ZKSLFHXTWGEITF-WCKIQHKBSA-N 487.641 2.891 0 40 JFAB biogenic COc1ccc(NC(=O)Cn2nc3ccc(C(=O)Nc4cccc(C)c4)cn3c2=O)c(OC)c1 48986718 WZOZXRISAIHINJ-UHFFFAOYSA-N 461.478 2.713 0 40 JFAB COC(=O)c1ccccc1NC(=O)Cn1c(=O)n(Cc2ccccc2F)c(=O)c2sccc21 57426735 BUUCGUZMGLFGDN-UHFFFAOYSA-N 467.478 2.837 0 40 JFAB C[C@H](N[C@H](C)c1ccc(F)c(F)c1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 58160763 QXIQHUKZDAINDY-CABCVRRESA-N 453.511 2.664 0 40 JFAB COc1cc(OC)c(NS(=O)(=O)c2cc(OC)c(OC)cc2Br)c(C(=O)O)c1 62613587 XCMZFVHCQHDAEU-UHFFFAOYSA-N 476.301 2.983 0 40 JFAB O=C(NCC(=O)N1CCC[C@@H](c2nc(-c3ccc(F)cc3)no2)C1)c1c[nH]c2ccccc2c1=O 70007369 CBMCFQGOSOTJMT-MRXNPFEDSA-N 475.480 2.853 0 40 JFAB COc1ccc(CCNC(=O)CN2C(=O)C[C@@](C)(c3ccc(Br)cc3)C2=O)cc1 72313427 BRIFGHPXOTVSAP-QFIPXVFZSA-N 459.340 2.833 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 222604389 ROXOAXOXSXFDDI-OAHLLOKOSA-N 469.966 2.717 0 40 JFAB C[C@@H](NS(=O)(=O)c1ccc(CCC(=O)NCCSc2ncn[nH]2)cc1)c1ccccc1 222856522 BJLJKYSBUJCRAY-MRXNPFEDSA-N 459.597 2.685 0 40 JFAB COc1ccc(N(CCCC(=O)NCc2nc(-c3cccc(OC)c3)no2)S(C)(=O)=O)cc1 223442114 MIROTPIFQXYVNM-UHFFFAOYSA-N 474.539 2.616 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 223857130 CFIXFLHLPNQNNC-GOSISDBHSA-N 463.575 2.844 0 40 JFAB Cc1cccc(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1 224085825 DLEJEMBWMUFRLU-FQEVSTJZSA-N 459.612 2.951 0 40 JFAB COc1ccc(CCCNC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1OC 224460400 MEEKXXGAGWVIJG-UHFFFAOYSA-N 492.594 2.770 0 40 JFAB O=C(O[C@H](CO)[C@H](OC(=O)c1ccccc1)[C@@H](O)[C@H]1COC2(CCCCC2)O1)c1ccccc1 252429384 JJEBFUXIGCYODM-LUKWVAJMSA-N 470.518 2.867 0 40 JFAB COC(=O)COc1c(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cccc1OC 408530393 KTZVFOVDSKGLBY-WOJGMQOQSA-N 486.502 2.931 0 40 JFAB COC(=O)c1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc1 409147345 WSNSCOWEZLGBDE-XSFVSMFZSA-N 481.530 2.985 0 40 JFAB CC(=O)N1CCCN(C)CCN(C(=O)[C@H]2CC(=O)N(CCc3ccc(F)cc3)C2)Cc2ccccc21 643554053 JSWOYFXDTGIJLU-DEOSSOPVSA-N 494.611 2.934 0 40 JFAB CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)Cn3nc(C)cc3C)CCO2)C1=O 643556582 LZFRXEAMBLHAAM-AREMUKBSSA-N 468.598 2.751 0 40 JFAB Cc1ccc(CNC(=O)N[C@@H](CC(C)C)C(=O)NCc2cccc(N3CCOCC3)n2)cc1 1634699517 PUWORXOSNAZAIK-QFIPXVFZSA-N 453.587 2.757 0 40 JFAB NC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)n1-c1ccccc1 904732 VXIQHHROBHKCSE-UHFFFAOYSA-N 457.581 2.686 0 40 JFAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)CNS(=O)(=O)/C=C/c2ccc(C)cc2)c1C 3436858 WTBXPWJDUHFYKM-FLVLSHQESA-N 476.551 2.821 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3C)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 8424817 HYBIVEZZMJHOTK-YOKWNPFVSA-N 492.553 2.844 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCCN(CC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1 8705867 IOTRSKPSCPKOND-UHFFFAOYSA-N 476.477 2.525 0 40 JFAB CCn1c(CN2C[C@H](C(=O)NC)Oc3ccccc32)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 8778554 XBKMFMRNURNQKW-HSZRJFAPSA-N 497.621 2.744 0 40 JFAB CN(C)C(=O)CSC1=N[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl 9411124 PSDTWRUCQBUBKT-WCQYABFASA-N 455.911 2.522 0 40 JFAB COc1ccccc1NC(=O)CSc1nc(-c2cccc(C)c2)nc2c1c(=O)n(C)c(=O)n2C 9517497 FMHJNIMWOHMVDA-UHFFFAOYSA-N 477.546 2.742 0 40 JFAB COC(=O)Cn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(Oc3ccccc3)cc2)n(C)c1=O 9519100 SFLBHYQXBPNTSX-MRXNPFEDSA-N 475.505 2.650 0 40 JFAB COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Cl)c(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)c1 9593215 GYWBWCAZAREKTL-FTRWYGJKSA-N 494.997 2.652 0 40 JFAB O=C(CSc1nnc(NCc2ccco2)s1)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 9789343 CIIOZNFFRBQQKB-AWEZNQCLSA-N 456.615 2.794 0 40 JFAB CCN(CC)C(=S)S[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 10153819 ZCLZNVMTJDYEMR-ZDUSSCGKSA-N 453.615 2.964 0 40 JFAB CCOC(=O)COc1cc(S(=O)(=O)Nc2ccc(C(=O)N3CCCC3)cc2)ccc1OC 12413391 LHYLMKQUYRDYEY-UHFFFAOYSA-N 462.524 2.674 0 40 JFAB CCn1c(CCC(=O)Nc2nnc(C(C)C)s2)nc2cc(S(=O)(=O)N(C)C)ccc21 12506359 SZPOMLCJQOPHJS-UHFFFAOYSA-N 450.590 2.853 0 40 JFAB Cc1nn(-c2ccccc2Cl)c2sc(C(=O)N3CCN([C@H]4CCS(=O)(=O)C4)CC3)cc12 12677129 WDWIXRYSPGTWLO-HNNXBMFYSA-N 479.027 2.994 0 40 JFAB NC(=O)c1c(NC(=O)CSc2nnc([C@H]3COc4ccccc4O3)o2)sc2c1CCC2 12689659 MYSCBJROMMYUDY-CYBMUJFWSA-N 458.521 2.962 0 40 JFAB COc1ccc(CN(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)[C@H](C)C(=O)NC2CCCC2)cc1 12701185 VSGOTLIGNHFAJT-QGZVFWFLSA-N 480.544 2.964 0 40 JFAB Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC[C@@H]2CCCO2)c2cccs2)cc1 12711228 KBDDWHRCDNJBDA-HNAYVOBHSA-N 499.618 2.877 0 40 JFAB CCOC(=O)c1[nH]c(C)c(C(=O)N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c1C 12993596 VWMBMIPKMRZTQT-UHFFFAOYSA-N 498.399 2.717 0 40 JFAB Cc1ccc(Cn2ccs/c2=N\C(=O)COC(=O)c2ccccc2NS(C)(=O)=O)cc1 13095787 KZQYETAMNGGZJB-DQRAZIAOSA-N 459.549 2.562 0 40 JFAB CC[C@H](C)N1C(=O)[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O 13575206 XZIVEQWPLWUYGI-XVOHXHPPSA-N 453.926 2.807 0 40 JFAB CCCn1c(=O)c2ccccc2n2c(SCC(=O)NCC3(N4CCOCC4)CCCCC3)nnc12 14640410 OVACWLAFFFJEBJ-UHFFFAOYSA-N 498.653 2.698 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(C(=O)NCCc3ccc(Cl)cc3)CC2)cc1OC 17112362 DILFHQFMUJWQDS-UHFFFAOYSA-N 467.975 2.616 0 40 JFAB COc1ccc(C(=O)NC[C@H](Cc2ccccc2)N(C)C)cc1S(=O)(=O)NC1CCCC1 17793945 LJXQVJMMWLLIPI-NRFANRHFSA-N 459.612 2.819 0 40 JFAB CNC(=O)NC(=O)[C@@H](OC(=O)Cc1cc(OC)c(OC)cc1Br)c1ccccc1 17894449 DVLMMKWWJXOOCF-SFHVURJKSA-N 465.300 2.749 0 40 JFAB COc1ccc(-c2noc(Cn3c(=O)c4ccccc4n(CC(=O)NCc4ccccc4)c3=O)n2)cc1 20562665 MDANKHKRSBCXQO-UHFFFAOYSA-N 497.511 2.587 0 40 JFAB O=C(NCCN1CCN(C(=O)COc2ccc3ccccc3c2)CC1)c1ccc2c(c1)OCO2 20891158 GSOAAVLXFDKURA-UHFFFAOYSA-N 461.518 2.522 0 40 JFAB COc1ccc([C@@H](CNS(=O)(=O)c2ccc(Br)cc2)N2CCN(C)CC2)cc1 22795003 DPFRHMWILNSGNX-HXUWFJFHSA-N 468.417 2.725 0 40 JFAB CN(C)S(=O)(=O)c1ccccc1CNC(=O)COC(=O)c1cc2c(F)cccc2s1 24176223 ZLHKPRZUKJKDFF-UHFFFAOYSA-N 450.513 2.764 0 40 JFAB COCCN(C(=O)c1cc(Cl)nc2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 32666225 YTZTUJCZCBTBJQ-UHFFFAOYSA-N 479.924 2.662 0 40 JFAB Cn1cc(C(=O)NC2CCN(C(=O)c3ccco3)CC2)c(-c2ccc3c(c2)OCCCO3)n1 32898985 JPVLZWYEZNEXLY-UHFFFAOYSA-N 450.495 2.876 0 40 JFAB NC(=O)c1cc(NC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc(F)cc2)ccc1F 33065664 BLYQSSICKVNRRY-NRFANRHFSA-N 471.485 2.818 0 40 JFAB CN1C(=O)c2ccccc2[C@H](C(=O)NCCc2ccc(S(N)(=O)=O)cc2)[C@@H]1c1ccccc1 36358641 BMYNTWZFQOZANS-GOTSBHOMSA-N 463.559 2.603 0 40 JFAB COc1ccc(N(CC(=O)NCc2ccc(CN3CCCCC3)cc2)S(C)(=O)=O)c(OC)c1 44873785 CGYBMPVOCBSYDL-UHFFFAOYSA-N 475.611 2.772 0 40 JFAB O=C(CN1CCN(C(=O)NCCC(=O)N2CCCC2)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1 57315413 JPSIISFUMKLZQW-UHFFFAOYSA-N 489.926 2.637 0 40 JFAB Cc1ccccc1C(=O)N[C@@H](CC(C)C)C(=O)N1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1 58314634 HOWYWOLNLPXMJG-QHCPKHFHSA-N 475.593 2.720 0 40 JFAB CCn1nc(C)c2c1c(=O)n(CCc1ccccc1)c(=O)n2CC(=O)NCc1ccc(Cl)cc1 64817616 YSPOOZSQQHBWBL-UHFFFAOYSA-N 479.968 2.901 0 40 JFAB CCOC(=O)N1CCN(C(=O)[C@@H]2c3ccccc3C(=O)N(C)[C@H]2c2ccc3c(c2)OCO3)CC1 95480076 HNQHVWQOONRYST-YADHBBJMSA-N 465.506 2.627 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)/C=C\c1ccccc1OC(F)F 96936560 OPPPPAWWTISSQA-TWGQIWQCSA-N 468.478 2.969 0 40 JFAB CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O[C@H]1CC(=O)NC1=O 100497637 AYROAHKCSCARGF-SFTDATJTSA-N 450.491 2.898 0 40 JFAB Cc1ccc(N2C(=O)C[C@@H](N3CCN([C@@H]4CC(=O)N(c5ccc(C)cc5C)C4=O)CC3)C2=O)c(C)c1 100572039 SEMVNBKKJFGHGB-DNQXCXABSA-N 488.588 2.502 0 40 JFAB CC(=O)OC[C@@H]1O[C@H](Sc2ccc(Cl)cc2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 103009560 FDRTYADXAMZRMR-OMQSBVIBSA-N 474.915 2.515 0 40 JFAB CCCOC(=O)c1ccc(NC(=O)COC(=O)CCS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 138894480 XZCBKDLSFUTMKZ-UHFFFAOYSA-N 490.534 2.558 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 222552497 UAADQEYEMWKPJE-CQSZACIVSA-N 472.394 2.923 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3c(OC)cccc3OC)C2)cc1 222585051 HURZFOLJEUYYGE-QGZVFWFLSA-N 462.568 2.820 0 40 JFAB COc1ccc(N(CC(=O)Nc2ccc3c(c2)sc(=O)n3C)S(C)(=O)=O)cc1Cl 225029689 SYQBJHAXSBPUPW-UHFFFAOYSA-N 455.945 2.667 0 40 JFAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 225034601 KJVISEWJHAMUOJ-NHCUHLMSSA-N 488.654 2.940 0 40 JFAB O=C(Nc1nnc(S(=O)(=O)NCc2nc(-c3ccccc3Cl)no2)s1)c1ccccc1 225748294 BINBEIVYILARFC-UHFFFAOYSA-N 476.927 2.972 0 40 JFAB COCCNC(=O)C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(Cc1ccccn1)CC2=O 253399508 JOWYNRPFGZVYMJ-WGTHZCDXSA-N 492.620 2.650 0 40 JFAB CN(CCCNC(=O)c1c(O)ccc2c1O[C@@H]1C[C@H]3C[C@H](C3(C)C)[C@]1(O)[C@H]2O)C1CCCC1 257280516 OLEGTCIASUMIES-DHDRLQIASA-N 458.599 2.978 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(O)c(OC)c3)c(=O)n2[C@H]1c1cccs1 408981466 HRCJXGMKVFJTBQ-OXRZLYTFSA-N 486.571 2.583 0 40 JFAB CC(C)(C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3c[nH]n4c3nc(=O)c3ccccc34)CC2)cc1 506127122 XXIILTLBQJWJAK-UHFFFAOYSA-N 493.589 2.620 0 40 JFAB CO[C@@H]1CN(C(C)=O)C[C@@H](CC(C)C)N(C(=O)CCC2CCCC2)CCCCOC[C@@H](O)[C@H]1O 643586336 IUAYLKHSLZJOOP-PMHJDTQVSA-N 484.678 2.596 0 40 JFAB CC[C@H](C)[C@H](NC(=O)CNC(=O)COc1ccc2c(-c3ccccc3)cc(=O)oc2c1C)C(=O)O 2114162 XUJDJYDTIYWTCL-OWJWWREXSA-N 480.517 2.879 0 40 JFAB biogenic CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2[C@H]1c1cccc(OC)c1 2365424 XZBNLKIJWQVLPK-VZIOXZNFSA-N 494.569 2.824 0 40 JFAB COc1cc(-c2nnc(SCC(=O)Nc3ccc(F)cc3F)n2N)cc(OC)c1OC 2427965 SAZGDHUENVZFQA-UHFFFAOYSA-N 451.455 2.694 0 40 JFAB CCOc1ccc(N(C(=O)c2ccncc2)S(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1 8834600 ZQWNQQGKHROUFH-UHFFFAOYSA-N 466.519 2.706 0 40 JFAB CCOc1ccccc1Oc1c(C)oc2cc(OCC(=O)N[C@H]3CCS(=O)(=O)C3)ccc2c1=O 8991091 FJXVWFXLZGMVOE-INIZCTEOSA-N 487.530 2.975 0 40 JFAB Cc1nn(CC(=O)Nc2ccccc2Cc2ccccc2)c(C)c1S(=O)(=O)N1CCOCC1 9315350 ZJXZAGGESLHQMH-UHFFFAOYSA-N 468.579 2.750 0 40 JFAB COCCCn1c(SCC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)nc2ccccc2c1=O 9412931 LIMZWFQVFJNFLB-UHFFFAOYSA-N 494.495 2.697 0 40 JFAB CC1(C)CCc2c(cc(OCC(=O)N3CCN(c4ncccn4)CC3)c3c4c(c(=O)oc23)CCC4)O1 9548046 RPNGCHYAPHUAHW-UHFFFAOYSA-N 490.560 2.903 0 40 JFAB CCOC(=O)c1cc(NC(=O)COC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)cc(C(=O)OCC)c1 9561971 CACWRWOCNYUESH-HXUWFJFHSA-N 496.516 2.570 0 40 JFAB NS(=O)(=O)c1ccc(CCNC(=O)CSc2nnc(-c3ccco3)n2-c2ccccc2)cc1 9580029 YDDQYUMLQFNTNU-UHFFFAOYSA-N 483.575 2.626 0 40 JFAB O=C(/C=C/c1ccc2ccccc2n1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9672711 WDBQWZUUQURABC-DHZHZOJOSA-N 479.558 2.942 0 40 JFAB O=C(NCCc1ccc(Cl)cc1)C(=O)NCC[C@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1 9743915 SBVUMYXEWADIBQ-HXUWFJFHSA-N 496.004 2.888 0 40 JFAB Cc1ccc(OCC(=O)N2CCN(c3ncnc4c3nnn4-c3ccc(Cl)cc3)CC2)cc1 9849875 CFWSRFDXYFPHRZ-UHFFFAOYSA-N 463.929 2.900 0 40 JFAB O=C(NCc1ccc(OC(F)(F)F)cc1)NCc1ccc(S(=O)(=O)N2CCOCC2)s1 10464702 MUBIWCRQWXBHEH-UHFFFAOYSA-N 479.502 2.667 0 40 JFAB CC[C@H](CNC(=O)CSc1nc(C(C)(C)C)nc2c1c(=O)n(C)c(=O)n2C)c1ccccc1 11456675 FGVRPOMUERQNQY-OAHLLOKOSA-N 469.611 2.727 0 40 JFAB O=C1CN(CCc2cccs2)[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1 12000293 CTVSQFWEFMPUMZ-IAGOWNOFSA-N 455.399 2.568 0 40 JFAB COc1ccc(S(=O)(=O)c2c(C)cc(C)n(CC(=O)NCc3ccc(C)cc3)c2=O)cc1OC 12415863 SSTYJCYFXVBSGP-UHFFFAOYSA-N 484.574 2.940 0 40 JFAB CNC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)c3cccc4cc(C)cnc34)CC2)c1 12553269 OKAVAXUUMVKCDY-UHFFFAOYSA-N 466.563 2.942 0 40 JFAB C[C@@H](C(=O)NCc1ccc2c(c1)OCO2)N1C(=O)N[C@@](C)(c2ccccc2Br)C1=O 12793239 ZMQHQXMHICHLES-QKVFXAPYSA-N 474.311 2.650 0 40 JFAB Cc1nc(SCC(=O)N2CCN(CC(=O)NC(C)(C)C)CC2)c2c3c(sc2n1)CCC3 12883348 RSCXTEQZHAJHML-UHFFFAOYSA-N 461.657 2.639 0 40 JFAB CC1CCN([C@@H](CNC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)c2cccs2)CC1 12936653 OWEXSRDOGVKXAV-QFIPXVFZSA-N 490.695 2.887 0 40 JFAB COc1ccccc1NC(=O)Cc1noc(CSc2nnc(-c3ccccc3OC)n2N)n1 12996573 JLHQVUILTWLARJ-UHFFFAOYSA-N 467.511 2.533 0 40 JFAB Cc1cc(-n2c(C)cc(/C=C/C(=O)N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)c2C)no1 13096902 GZHGBHWTJYYEFA-UPWIVDSGSA-N 476.533 2.915 0 40 JFAB Cc1c(NC(=O)CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)c(=O)n(-c2ccccc2)n1C 13112900 UJVDDSBOGMQIMG-UHFFFAOYSA-N 474.487 2.659 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3ccccc3N3CCOCC3)c2)C[C@@H](C)O1 13148792 ZSNADLOQZROGRJ-HDICACEKSA-N 459.568 2.573 0 40 JFAB O=C1[C@H]2[C@@H](C(=O)N1C1CCCC1)[C@H](Cc1c[nH]c3ccc(O)cc13)N[C@@]21C(=O)Nc2ccc(F)cc21 13593515 WFUNVFXFOWXOTM-OJXRJRMYSA-N 488.519 2.918 0 40 JFAB COC(=O)c1cc(CNC(=O)[C@@H]2CC(=O)N(c3cc(Cl)c(OC)cc3OC)C2)ccc1OC 14244508 ANWZWZXWFDDXAQ-CQSZACIVSA-N 476.913 2.822 0 40 JFAB COC(=O)c1ccc(Cn2c(=O)c3ccccc3n(Cc3ccc(C(=O)OC)cc3)c2=O)cc1 15082833 LGAXSMPPBZSCHT-UHFFFAOYSA-N 458.470 2.833 0 40 JFAB Cc1nc(C(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)nn1-c1ccc(F)cc1 15192281 WATHVMMAJVZKHF-UHFFFAOYSA-N 497.474 2.880 0 40 JFAB COc1cc(OC)cc(-c2nc3n(n2)[C@H](c2ccc(OC)c(OC)c2)C(C(N)=O)=C(C)N3)c1 17243438 WGMPWCSOPKGGTG-HXUWFJFHSA-N 451.483 2.754 0 40 JFAB CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3CCOC)N3CCc4ccccc4C3)cc2c1 19973301 HCVFTNBALZHARB-HSZRJFAPSA-N 460.538 2.707 0 40 JFAB O=C(O)C[C@@H]1CCN(C(=O)COc2ccccc2)C[C@@H]1CCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 20463186 NUTNJKDFYJSSGA-CWBXHPNXSA-N 493.604 2.676 0 40 JFAB biogenic,in-vitro CCN(CC)S(=O)(=O)c1ccc(CCNC(=O)C(=O)Nc2ccc(Cl)cc2C)cc1 22228973 LFBFCYLICQLMFK-UHFFFAOYSA-N 451.976 2.976 0 40 JFAB C[C@H](C(=O)Nc1ccccc1C(F)(F)F)N1CCN(Cc2cc(=O)n3ccccc3n2)CC1 22916992 AHQRXCXCUGIUPU-MRXNPFEDSA-N 459.472 2.858 0 40 JFAB COc1ccc(S(=O)(=O)CC(=O)N(CCCN2CCOCC2)c2nc3ccccc3s2)cc1 23006606 FWUMPQAPFFJXCY-UHFFFAOYSA-N 489.619 2.834 0 40 JFAB CCOC(=O)C1=C(COC(=O)Cn2cc(C(=O)OC)c3ccccc32)NC(=O)N[C@H]1c1ccc(C)o1 23014953 RFTXCOXQAVLOPF-QFIPXVFZSA-N 495.488 2.744 0 40 JFAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)CC1)c1ccc(Cl)c(Cl)c1 23055045 FPJIXBJPQROACJ-GFCCVEGCSA-N 487.409 2.709 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3ccccc3OC(F)F)CC2)c(C)c1 32957667 TYEXNSPMAAHJCX-UHFFFAOYSA-N 482.505 2.595 0 40 JFAB O=C(CN1C(=O)S/C(=C\c2ccc(N3CCOCC3)o2)C1=O)N1CCc2ccccc2C1 34799482 VSRSTRDUWXTKEA-UYRXBGFRSA-N 453.520 2.737 0 40 JFAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)N1CCc2nc[nH]c2[C@H]1c1ccc(OC)cc1F 36576546 LNLKPRUHERMQFO-IFMALSPDSA-N 452.486 2.999 0 40 JFAB COc1ccc(Cl)cc1N(CC(=O)Nc1ccc(N2CCCC2=O)cc1)S(C)(=O)=O 38755501 FDOGYZPOPNLQNH-UHFFFAOYSA-N 451.932 2.880 0 40 JFAB O=C(CCNS(=O)(=O)c1ccccc1)OCc1nnc(-c2ccc(Br)cc2)o1 40159293 SXGSDUYKZMQZSI-UHFFFAOYSA-N 466.313 2.911 0 40 JFAB CCOc1ccccc1NC(=O)[C@@H]1CC(=O)Nc2nc(N3CCc4ccccc4C3)[nH]c(=O)c21 40390699 YKVFIHFMCZLKLN-QGZVFWFLSA-N 459.506 2.796 0 40 JFAB Cc1cc(=O)c(C(=O)N2CCCN(C(=O)Cc3ccccn3)CC2)nn1-c1ccccc1C(F)(F)F 62569425 PKAIORWUOGAMKS-UHFFFAOYSA-N 499.493 2.872 0 40 JFAB CCn1nc(C)c2c1c(=O)n(Cc1ccco1)c(=O)n2CC(=O)Nc1cccc(SC)c1 64817702 BNPIEQMIGSULMX-UHFFFAOYSA-N 453.524 2.690 0 40 JFAB CCOC(=O)C1=C(CN2CCN(C3CCCCC3)CC2)NC(=O)N[C@@H]1c1ccccc1OC 67287486 LNPVGFNDIDXQGQ-HSZRJFAPSA-N 456.587 2.817 0 40 JFAB CCOc1ccccc1N1CCN(S(=O)(=O)c2nn(C)cc2C(=O)N(C)C2CCCCC2)CC1 67336888 HQMIPSKHDXVUGS-UHFFFAOYSA-N 489.642 2.734 0 40 JFAB CCCn1cc(C(=O)N2CCCC2)c(S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)n1 67337802 VDYYVKWRGCRBFD-UHFFFAOYSA-N 466.007 2.693 0 40 JFAB COC(=O)[C@H]1[C@@H](C(=O)OC)[C@H]2C(Cl)=C[C@@]13[C@H]1Cc4ccc(OC)c5c4[C@@]3(CCN1C)[C@@]2(C)O5 96316394 XZOGQYPZQYHJLG-HQDHAFKXSA-N 473.953 2.675 0 40 JFAB biogenic,in-vitro O=C(C1CCC(Cn2cnc3ccccc3c2=O)CC1)N1CCN(CCc2ccccn2)CC1 96343618 ZCBXNZWSMLQEMY-UHFFFAOYSA-N 459.594 2.985 0 40 JFAB CC(C)CNC(=O)[C@H](C)NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)CC1 101467655 OABYUSTWFQNYPD-YESZJQIVSA-N 458.024 2.702 0 40 JFAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)O[C@H](C)C(=O)NC(=O)NC3CCCC3)cc2)C1 104275918 RJXNGQDPTCNOPZ-BRWVUGGUSA-N 479.599 2.667 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O 222392067 POLHGJMFVGSLTP-IBGZPJMESA-N 475.611 2.713 0 40 JFAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 222826724 GPPFJUDWNYCKON-JOCHJYFZSA-N 493.601 2.932 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 222938495 SWBTWJJFTGYODZ-LJQANCHMSA-N 482.002 2.668 0 40 JFAB CSc1ccc(S(=O)(=O)NCc2nc(-c3ccccc3C)no2)cc1C(=O)N1CCOCC1 223610635 USFNYGHTSJLJIH-UHFFFAOYSA-N 488.591 2.718 0 40 JFAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)N(C)Cc3nc(-c4ccccc4)no3)s2)c1 224000686 ODJZREAORKMUBS-UHFFFAOYSA-N 470.536 2.970 0 40 JFAB COc1ccccc1OC[C@@H](C)NC(=O)CCCN(c1ccccc1OC)S(C)(=O)=O 224132480 KXKCHSOURGWXMD-QGZVFWFLSA-N 450.557 2.834 0 40 JFAB CN(C)S(=O)(=O)c1ccc(OCCNC(=O)C2CCN(Cc3ccc(Cl)cc3)CC2)cc1 224247493 MIQBBXNXKGAQDG-UHFFFAOYSA-N 480.030 2.998 0 40 JFAB COc1ccc(C(=O)N2CCS/C2=C/c2cnc(SC)nc2OC)cc1S(=O)(=O)N(C)C 225238227 CBBHIDCNXZZAMH-GZTJUZNOSA-N 496.636 2.654 0 40 JFAB CC(=O)[C@@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C/c3c[nH]nc3-c3ccccc3)c(=O)n12 227209728 LZNSQADIXDQQRT-GTROVZTISA-N 456.527 2.665 0 40 JFAB CC(=O)N1CCN(CC(=O)NCc2nc3ccccc3n2C)[C@H](c2ccc(OC(C)C)cc2)C1 257286047 PJZJTEXRMSRFLR-DEOSSOPVSA-N 463.582 2.882 0 40 JFAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCN2CCOCC2)c2cc(Cl)ccc2Cl)cc1 408577276 XVYUHOGYELIXAH-UHFFFAOYSA-N 486.421 2.946 0 40 JFAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCC(C(N)=O)CC3)c(Cl)c2)cc1 408586992 ATACPLJSKIEISV-UHFFFAOYSA-N 465.959 2.552 0 40 JFAB COC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(C(=O)OC(C)C)cc3)C2)cc1 408657343 PERIHWAYRPZLCV-GOSISDBHSA-N 482.489 2.573 0 40 JFAB O=C(COC(=O)CN1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O)Nc1ccc(Br)c(Cl)c1 408661986 PBNIESPULORVHJ-QEWLZKHVSA-N 469.719 2.615 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1cccc(N(C)S(C)(=O)=O)c1 408703599 ULQOIZNTONIKHR-UHFFFAOYSA-N 481.596 2.518 0 40 JFAB Cc1cc(C)c(C)c(OC[C@@]2(O)CN(CC3(O)CCN(c4cccc(F)c4)CC3)CC[C@@H]2O)c1 585287882 UIUOUCBTWFMCEA-BDYUSTAISA-N 472.601 2.959 0 40 JFAB Cc1ccc(-c2noc([C@H](C)N3CCN(C(=O)Cc4c(C)[nH]c(-c5ccncc5)nc4=O)CC3)n2)cc1 615690099 ASMZXEKOBFLCCF-IBGZPJMESA-N 499.575 2.947 0 40 JFAB O=C(NCCc1ccccc1)[C@@H]1[C@H](O)[C@@H](c2ccc(F)cc2)CN1C(=O)COc1ccccc1 1848357528 RUPJTJSIFNCRRL-DMTNHVFBSA-N 462.521 2.919 0 40 JFAB CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(O)[nH]c(=O)n(CCc3ccc(OC)c(OC)c3)c2=O)N1 8764324 JCKLMQLGCFUQED-VOIUYBSRSA-N 490.560 2.997 0 40 JFAB biogenic CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)cc1 8825231 JWBACVCQJUODIB-UHFFFAOYSA-N 474.004 2.873 0 40 JFAB COc1ccc(C(C)=O)cc1CS(=O)(=O)CC(=O)Nc1cc2c(cc1Br)OCCO2 8861347 BGMUVUPCPKYXOT-UHFFFAOYSA-N 498.351 2.985 0 40 JFAB CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2[C@@H]2CCS(=O)(=O)C2)cc1OC 8917286 NNXRUERUXAYJEU-VFNWGFHPSA-N 469.515 2.933 0 40 JFAB Cc1ccc(S(=O)(=O)[C@@H](CNS(=O)(=O)c2ccc3c(c2)OCCO3)c2cccnc2)cc1 9005527 UEXMKOPRGMBKQZ-QFIPXVFZSA-N 474.560 2.655 0 40 JFAB O=c1[nH]c2ccc(S(=O)(=O)NC[C@@H](c3ccccc3)S(=O)(=O)c3cccs3)cc2o1 9106919 WFTKMUMEUXBEFB-KRWDZBQOSA-N 464.546 2.676 0 40 JFAB COc1ccc([C@@H](NC(=O)Cn2cc(S(=O)(=O)N3CCCC3)ccc2=O)c2ccccc2)cc1 9223403 RAOGXFNBXVUVPE-VWLOTQADSA-N 481.574 2.547 0 40 JFAB CCn1cnc2c1c(=O)n(CC(=O)N[C@@H]1CCCc3ccccc31)c(=O)n2Cc1ccccc1 9317275 YXNXHQGLXOAIIX-OAQYLSRUSA-N 457.534 2.622 0 40 JFAB Cc1c(NC(=O)Cc2ccc(S(=O)(=O)N3CCCCC3)cc2)c(=O)n(-c2ccccc2)n1C 9390557 ASLOLEJCZWDTKF-UHFFFAOYSA-N 468.579 2.840 0 40 JFAB CCOc1ccccc1-n1nnnc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9507867 VGHNBCZUEVPPIX-UHFFFAOYSA-N 488.595 2.576 0 40 JFAB CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)[C@@H](NC(N)=O)C(C)C)ccc2OC)cc1 9511934 SVBYBTMABLGDFX-IBGZPJMESA-N 464.544 2.526 0 40 JFAB O=C(CCc1nc(-c2ccsc2)no1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 9575446 YSJGSSMBZNREQT-UHFFFAOYSA-N 472.592 2.753 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)NCCCc2ccccc2)cc1 9744879 HYDRMAWSTFOPDQ-JOCHJYFZSA-N 471.623 2.794 0 40 JFAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)CSc2nnnn2C2CC2)cc1 9783720 WIDNMLJCTBOKAQ-UHFFFAOYSA-N 458.569 2.560 0 40 JFAB O=C(CCc1nnc2n(Cc3ccc(Cl)cc3)c(=O)c3ccccc3n12)NC[C@@H]1CCCO1 9831468 NYIYJALKMRDHGN-SFHVURJKSA-N 465.941 2.974 0 40 JFAB O=C(Nc1nnc2ccc(Cl)nn12)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 10214679 MIQLZPCXGRNNRI-UHFFFAOYSA-N 468.926 2.777 0 40 JFAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1 12480916 BMCIVXBELNOOEO-QGZVFWFLSA-N 450.518 2.955 0 40 JFAB Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)OCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)cc12 12529865 HQRZDHXFNJSZOG-OAHLLOKOSA-N 481.983 2.851 0 40 JFAB COc1ccc([C@H](NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c2nccn2C)cc1 12601365 XATIYDMGWBZGND-QFIPXVFZSA-N 468.579 2.735 0 40 JFAB CN(CC(=O)Nc1ccc(Br)cc1F)S(=O)(=O)c1ccc2c(c1)OCCO2 12760461 FCMYCNJJFBDYPN-UHFFFAOYSA-N 459.293 2.619 0 40 JFAB COc1cc(NC(=O)Cn2nc(C)c(S(=O)(=O)N3CCC(C)CC3)c2C)cc(OC)c1 12798001 GIWKNRHGALLCLX-UHFFFAOYSA-N 450.561 2.576 0 40 JFAB CCOC(=O)c1c(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)sc2c1CC[C@H](C)C2 12821362 HMNQMCVTOVYBGO-LBPRGKRZSA-N 462.549 2.833 0 40 JFAB CC(C)Cn1cnc2c1c(=O)n(CC(=O)OCc1ccc(F)cc1)c(=O)n2Cc1ccccc1 13040736 MUJAWZSEKJMNKP-UHFFFAOYSA-N 464.497 2.947 0 40 JFAB COc1ccc2c(c1)CCC[C@@]21NC(=O)N(CN2CCc3cc(OC)c(OC)cc3C2)C1=O 13099005 ZNNQQPQADJVHCE-RUZDIDTESA-N 451.523 2.812 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(c3nc(-c4ccccc4)c(C)s3)CC2)cc1-n1cnnn1 13606907 URZUYSHLIASLHH-UHFFFAOYSA-N 497.606 2.614 0 40 JFAB CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)NCc3ccccc3)CC2)cc1 14231384 OSTUTCXGQZTOMC-GOSISDBHSA-N 472.563 2.538 0 40 JFAB O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(COc2ccc(F)cc2)o1 14239838 MOZVURGEYUGOSR-UHFFFAOYSA-N 474.510 2.949 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)OCc3nc(-c4ccccc4)no3)c2)C[C@@H](C)O1 15182808 AABSGMAMOAWRST-IYBDPMFKSA-N 457.508 2.892 0 40 JFAB COc1cc(OC)cc(-c2nc3n(n2)[C@@H](c2ccc(OC)c(OC)c2)C(C(N)=O)=C(C)N3)c1 17243440 WGMPWCSOPKGGTG-FQEVSTJZSA-N 451.483 2.754 0 40 JFAB COc1ccc(Cl)cc1NS(=O)(=O)c1cccc(C(=O)NCC(C)(C)N2CCOCC2)c1 17854322 DWJWLUDONBGVJT-UHFFFAOYSA-N 482.002 2.990 0 40 JFAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccccc3OC)CC2)N[C@H]1c1ccc(Cl)cc1 18077720 MSXBMLBAEGWVNG-SFTDATJTSA-N 470.957 2.877 0 40 JFAB O=C1COc2ccc(NC(=O)c3ccc(S(=O)(=O)NCCc4cccs4)cc3)cc2N1 23129825 YCMAUQVCCWXHQN-UHFFFAOYSA-N 457.533 2.852 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCCn3nc(C)cc3C)cc2)cc1 23713164 DGGYBCHTMRTUGR-UHFFFAOYSA-N 483.594 2.757 0 40 JFAB O=C(OCc1cccc(COC(=O)[C@H]2CCCN2c2ncccn2)c1)[C@@H]1CCCN1c1ncccn1 24829927 ZAQMOTFCIJWPLF-SZPZYZBQSA-N 488.548 2.691 0 40 JFAB O=C(c1cccc(I)c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 33371545 IIWCVSQFXIRNLC-UHFFFAOYSA-N 450.276 2.978 0 40 JFAB Cc1occc1-c1nnc(SCC(=O)N2CCN(CC(=O)N3CCCC3)CC2)n1-c1ccccc1 35349123 PVQXQHKPNJTURP-UHFFFAOYSA-N 494.621 2.694 0 40 JFAB COc1ccc(-c2cc3c4nn(CC(=O)NCc5ccccc5Cl)c(=O)n4ccn3n2)cc1 38487562 RZDWPATVJLLHDK-UHFFFAOYSA-N 462.897 2.789 0 40 JFAB Cc1ccc(NC(=O)C(=O)NCCN2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)cc1 59498113 PACREGKCJCPWOS-UHFFFAOYSA-N 463.365 2.815 0 40 JFAB C[C@@H](C(=O)Nc1ccc(I)cc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O 101074393 XKYPHGACOFNKJF-UZUXZZKPSA-N 462.287 2.671 0 40 JFAB O=C(O)CN1C(=O)[C@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5ccc(Cl)cc5)[C@H]34)[C@@H]2C1=O 102026509 FXXPMNMDMFDBKP-SWYAGOLHSA-N 476.963 2.648 0 40 JFAB COc1ccc(CCNS(=O)(=O)c2ccc(NC[C@H]3CCCO3)c(C(=O)O)c2)cc1OC 217624132 DGMNBNFDVAHUAZ-MRXNPFEDSA-N 464.540 2.514 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 222917605 CFDXSSTUUCXXPE-AWEZNQCLSA-N 487.956 2.938 0 40 JFAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 223115214 WVNMRKMGKOIYJY-RTBURBONSA-N 492.617 2.771 0 40 JFAB COc1cc(N(CC(=O)NCCOc2cc(C)cc(C)c2)S(C)(=O)=O)c(OC)cc1Cl 224099024 SRUUWFLRYMZVPH-UHFFFAOYSA-N 470.975 2.935 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 224241581 FWHSZBJCQCFGAK-HXUWFJFHSA-N 463.575 2.844 0 40 JFAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1nc(-c2cccc(C)c2)no1 224875000 GWTHSNVPVXACOV-IBGZPJMESA-N 458.540 2.915 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 225027813 AVMHEKNHWZLQFK-MRXNPFEDSA-N 497.564 2.683 0 40 JFAB CNC(=O)c1cccc([C@H]2CN(CC(=O)NCc3ccc4[nH]c(C)c(C)c4c3)CCN2C(C)=O)c1 257207696 BIUOTBWCAUEROC-RUZDIDTESA-N 475.593 2.666 0 40 JFAB CC(C)n1nccc1CN1CCO[C@@](COc2ccc(Cl)cc2)(CC(=O)N2CCN(C)CC2)C1 257249020 JGIWURPITYMALP-VWLOTQADSA-N 490.048 2.932 0 40 JFAB O=C(COC(=O)CN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1cc(C(F)(F)F)ccc1Cl 408651513 BEFFFZCHZXJQOJ-CVSRONHPSA-N 456.804 2.648 0 40 JFAB COc1cc2c3c(c1)C(CN1CCN(C(=O)/C=C/c4ccco4)CC1)=CC(C)(C)N3C(=O)C2=O 584906314 XOTJRHWTZAIAEU-VOTSOKGWSA-N 461.518 2.851 0 40 JFAB Cc1cc(C)c(C)c(OC[C@@]2(O)CN(CC3(O)CCN(c4ccc(F)cc4)CC3)CC[C@@H]2O)c1 585285924 FFIBHSJMXAIJTN-BDYUSTAISA-N 472.601 2.959 0 40 JFAB COc1ccc2[nH]cc(CCC(=O)N3CCC4(CCCCOCCNC(=O)[C@H](C)NC4=O)CC3)c2c1 643564144 OFMAYBYVLPJBCN-IBGZPJMESA-N 498.624 2.539 0 40 JFAB CC(=O)N1CCN(Cc2ccc(Cl)cc2)CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1 643913494 ZTZMZOPWHBWOPL-UBFVSLLYSA-N 485.065 2.954 0 40 JFAB COc1cc2cc(CN(C[C@H]3CCCO3)C(=S)NC[C@@H]3CCCO3)c(=O)[nH]c2cc1OC 895637 ZJRKYMMBMGNYHK-ZWKOTPCHSA-N 461.584 2.580 0 40 JFAB COc1ccc(C(=O)N2CCC[C@@H](c3nc4c(nnn4Cc4ccc(C)cc4)c(=O)[nH]3)C2)c(OC)c1 1334149 NXVJWSANKSYSGH-GOSISDBHSA-N 488.548 2.908 0 40 JFAB CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)[C@H](C)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 2139634 PSMKLWAWNWTCCN-BBWFWOEESA-N 478.549 2.961 0 40 JFAB biogenic CCOC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CCN1CCC(C(N)=O)CC1 2235366 XHUXUQWFUVVMFZ-UHFFFAOYSA-N 465.348 2.633 0 40 JFAB CN1CCN(c2nc3ccccc3nc2NS(=O)(=O)c2ccc(Br)cc2)CC1 2479176 ZWCLDLCUHXFFLP-UHFFFAOYSA-N 462.373 2.945 0 40 JFAB CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)OCC(=O)c1c[nH]c2ccccc12 2618875 GZBQTZOWVZWLSQ-QFIPXVFZSA-N 472.519 2.668 0 40 JFAB CC[C@H](C)c1ccc(S(=O)(=O)N2CCN([C@@H]3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)cc1 2661458 VLHNWAXCWJENTH-HTAPYJJXSA-N 473.570 2.978 0 40 JFAB O=C1COc2ccc(C(=O)COC(=O)c3ccc(NS(=O)(=O)c4cccs4)cc3)cc2N1 3346620 DAEMWJIXGFIJSW-UHFFFAOYSA-N 472.500 2.920 0 40 JFAB CCN(CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)NCCCOC 6192989 HSRSQDVFXORBHE-UHFFFAOYSA-N 476.643 2.744 0 40 JFAB C[C@@H](NC(=O)c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1)c1ccc(-n2ccnc2)cc1 9338039 DZGQHIJVYGDZAR-DYESRHJHSA-N 454.552 2.821 0 40 JFAB CCOc1ccccc1NC(=O)COC(=O)CCC(=O)OCC(=O)Nc1ccccc1OCC 9403596 DSIJIEFDSCLLHK-UHFFFAOYSA-N 472.494 2.928 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1SCC(=O)N1CCCC1 9462635 ZRGSGVSCXPFGMT-UHFFFAOYSA-N 489.619 2.674 0 40 JFAB CCn1c(=O)c(C)nc2cc(C(=O)N3CCC(C(=O)Nc4ccc5c(c4)OCO5)CC3)ccc21 9477646 QIGBOSSUIYTPCP-UHFFFAOYSA-N 462.506 2.944 0 40 JFAB O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ccc(S(=O)(=O)NCc2ccco2)cc1 9508600 RCCDQNUUTNDRTC-UHFFFAOYSA-N 489.575 2.795 0 40 JFAB CSc1ccc(CN(C)C(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)s2)cc1 9733497 BYJIODLDDJLPMW-UHFFFAOYSA-N 455.627 2.833 0 40 JFAB COc1ccc(S(=O)(=O)CCCC(=O)Nc2nnc(Cc3ccc4c(c3)OCCO4)o2)cc1 9813319 DNXJALTXDCCSRB-UHFFFAOYSA-N 473.507 2.633 0 40 JFAB COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)Cn1c(C(F)(F)F)nc2ccccc21 9963735 HJLCTGNYPLXDDD-UHFFFAOYSA-N 459.428 2.967 0 40 JFAB COc1ccc2c(c1)c(CC(=O)O[C@H](C)C(=O)NC(N)=O)c(C)n2C(=O)c1ccc(Cl)cc1 11444712 MIHVGFFMQGXEHO-CYBMUJFWSA-N 471.897 2.969 0 40 JFAB O=C(Nc1ccc(Br)cc1)c1ccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)cc1 12029746 NLEHXYHULIJLJI-INIZCTEOSA-N 458.355 2.662 0 40 JFAB C[C@@H](Sc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1)C(=O)NC12CC3CC(CC(C3)C1)C2 12516470 QHGOQHSGKKLNPL-DNBYOKIBSA-N 478.684 2.583 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)Cn1nnc(-c2ccc(C)cc2)n1 12567537 FZJSPXYQFQNAPB-UHFFFAOYSA-N 484.582 2.861 0 40 JFAB C[C@]1(NC(=O)COc2c(Br)cc(Br)c3cccnc23)CCS(=O)(=O)C1 12680107 KNYIAEBQKKXCFD-INIZCTEOSA-N 492.189 2.832 0 40 JFAB C[C@@H](OC(=O)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1)C(=O)Nc1ccc(C(N)=O)cc1 12908947 JIMFZBSCYIKGQM-RHSMWYFYSA-N 457.914 2.862 0 40 JFAB C[C@@H](C(=O)NC12CC3CC(CC(C3)C1)C2)N1CCC(NS(=O)(=O)c2cccs2)CC1 12984789 FHFZTNHTCCFDCW-BZSISCHUSA-N 451.658 2.964 0 40 JFAB O=C(OCC(=O)N1CCc2ccccc2C1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 13129586 UELKANAVHNVFKP-UHFFFAOYSA-N 456.564 2.993 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(Cn3nnn(-c4ccc(C)cc4C)c3=S)CC2)cc1 13148314 BJGRNSZRZNCIGB-UHFFFAOYSA-N 458.613 2.688 0 40 JFAB COCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H](C(=O)Nc1ccc(Cl)cc1)N1c3ccccc3C=C[C@H]21 13654537 KGIUARDSEPWGMX-PLACYPQZSA-N 451.910 2.810 0 40 JFAB COc1ccc(C(=O)Nc2ccc3c(c2)nc(CCNC(=O)[C@H]2CCCO2)n3C)cc1OC 13691515 SUFSEKFFOBNSRJ-HXUWFJFHSA-N 452.511 2.681 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)s1 15364142 YCCHRWLMIZTLII-UHFFFAOYSA-N 454.517 2.771 0 40 JFAB C[C@H]1CS(=O)(=O)N(c2ccc(C(=O)N3CCN(c4ccccc4F)CC3)c(Cl)c2)C1=O 15858368 VFPQNSAYQDWLIA-AWEZNQCLSA-N 465.934 2.754 0 40 JFAB Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N3CCN(Cc4ccccc4)CC3)cc2c1 19826225 BFZUGBLLPBMQDX-ZEQKJWHPSA-N 499.619 2.909 0 40 JFAB O=C(C[C@@]1(O)C(=O)N(CN2CCOCC2)c2ccccc21)c1ccc(Br)s1 19991131 FQIMVHPPEZUOSI-IBGZPJMESA-N 451.342 2.608 0 40 JFAB O=C(Nc1ccnn1Cc1ccc(Cl)cc1Cl)C1CCN(c2ccc3nnnn3n2)CC1 22967447 XCDHTNWCLUGVNO-UHFFFAOYSA-N 472.340 2.926 0 40 JFAB COc1ccccc1NS(=O)(=O)c1ccc(O)c(NC(=O)Cn2cnc3ccc(F)cc3c2=O)c1 23110572 GLIFFKVWWWBKBP-UHFFFAOYSA-N 498.492 2.689 0 40 JFAB CCOc1cc(C(=O)OCc2nn3c(=O)cc(C)nc3s2)cc(Br)c1OC 24226735 HUNQUQRJNGSFHZ-UHFFFAOYSA-N 454.302 2.986 0 40 JFAB CC(=O)c1ccc(NC(=O)Cn2c(=O)nc(-c3ccco3)c3nc(N4CCOCC4)sc32)cc1 32615697 NAXCDXREABABFZ-UHFFFAOYSA-N 479.518 2.791 0 40 JFAB COc1ccc(Oc2ncccc2NS(=O)(=O)c2cccc(S(=O)(=O)N(C)C)c2)cc1 32915850 OAJIIMCLCWUTGN-UHFFFAOYSA-N 463.537 2.934 0 40 JFAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NC[C@H](C)N2C[C@H](C)O[C@@H](C)C2)cc1 40081281 JTYGQIOHBQAYGB-FHWLQOOXSA-N 475.611 2.748 0 40 JFAB Cc1ccc(NC(=O)Cn2c(=O)ncc3cc(S(=O)(=O)N4CCCCC4)ccc32)cc1C 71772454 IYWBJSSHRPQGSX-UHFFFAOYSA-N 454.552 2.827 0 40 JFAB O=C(c1cn[nH]c1-c1cccc(Br)c1)N1CC(=O)N(CCc2ccccc2)C(=O)C1 72328701 KRKXWCBXACGIKE-UHFFFAOYSA-N 467.323 2.893 0 40 JFAB C[C@@]12C[C@](C)(CC1=O)[C@@H]1C(=O)N(c3ccc(N4C(=O)[C@H]5[C@H](C4=O)[C@@]4(C)C[C@]5(C)CC4=O)cc3)C(=O)[C@H]12 100115224 NBVDVLCIMKDBOT-XMDIROPMSA-N 488.540 2.676 0 40 JFAB COC(=O)[C@]1(CCSC)N[C@@H](c2ccc(O)c(OC)c2)[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]21 100421718 NXIQXVHLXVZLII-AIFLQVKLSA-N 484.574 2.824 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N[C@H]2CCN([C@H](C)c3ccccc3)C2)CC1 106135265 HLPMHYUGSMHSSS-UTKZUKDTSA-N 460.600 2.644 0 40 JFAB CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 222798194 UWJIUHXNFVQACC-SFHVURJKSA-N 483.590 2.778 0 40 JFAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 223587293 UQXAZPWRABVVPR-HXUWFJFHSA-N 471.579 2.555 0 40 JFAB COc1cccc(OCCNS(=O)(=O)c2ccc(OC)c(I)c2)c1 223983068 WRMBDGAMQXYSPP-UHFFFAOYSA-N 463.293 2.666 0 40 JFAB COc1ccc(N(CCCC(=O)NCc2ccc(CN3CCCC3=O)cc2)S(C)(=O)=O)cc1 224241076 DVAGGZOOUIHUFS-UHFFFAOYSA-N 473.595 2.680 0 40 JFAB COC(=O)c1ccc(OC)c(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3C)s2)c1 224369118 AOIFSIAAPOHIHH-UHFFFAOYSA-N 462.509 2.695 0 40 JFAB COc1ccc(-c2noc(CN(C)S(=O)(=O)c3nnc(NC(=O)c4ccccc4)s3)n2)cc1 224551522 LNGXTEQZPSZVKA-UHFFFAOYSA-N 486.535 2.670 0 40 JFAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 224668691 BGLDHODHJILNDT-QGZVFWFLSA-N 489.569 2.692 0 40 JFAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 225179696 MIOBHEONYJHVNM-GOSISDBHSA-N 493.601 2.934 0 40 JFAB CCOC(=O)[C@]1(C)N[C@H](c2ccc(OC)c(OC)c2)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21 245229718 DSWHZCCDFZIMPG-UXGLMHHASA-N 480.517 2.678 0 40 JFAB CC(C)CN1C(=O)CO[C@H]2CCN(Cc3cc(OCc4ccccc4)ccc3OCC(N)=O)CC[C@@H]21 257315208 VAJQSPYLKGSYBN-AHWVRZQESA-N 495.620 2.978 0 40 JFAB COc1ccc(CN(C(=O)CN(c2ccccc2F)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)cc1 260752737 DHAFTYVLVXLRSQ-QGZVFWFLSA-N 493.601 2.932 0 40 JFAB CCCCOC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2C)cc1 408617457 CXUVRDOASVHDRS-UHFFFAOYSA-N 490.578 2.990 0 40 JFAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCCCn1ccnc1)c1cccc(C)c1 408623511 RTWIZRNLWYPVBI-UHFFFAOYSA-N 456.568 2.910 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(O)c3)c(=O)n2[C@H]1c1ccc(OCC)cc1 408976731 SRACYTWQVCMOCU-CVGPFBNFSA-N 494.569 2.911 0 40 JFAB CNC(=O)C12CCCCN(C(=O)c3cccnc3)CCOc3ccccc3C(=O)N(CC1)CC2 643574285 NOUNQVZXMDESLV-UHFFFAOYSA-N 464.566 2.755 0 40 JFAB C/C(Cl)=C/CSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccc(Cl)cc1 829838 VBHMDZKAOAUAKG-LWMSPQMPSA-N 471.366 2.751 0 40 JFAB COc1cccc2cc(C(=O)Nc3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3)c(=O)oc12 902038 NPFAVBUVROMOFY-INIZCTEOSA-N 458.492 2.511 0 40 JFAB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3cccc(O)c3)c(=O)n2[C@H]1c1ccccc1OC 1129688 YDZKDJKJMQKKKK-RNHBDSLOSA-N 477.586 2.818 0 40 JFAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3nc4ccc(C)cc4s3)c2)CC1 3415263 AIWMLKNCROPIFO-UHFFFAOYSA-N 458.565 2.710 0 40 JFAB C[C@H](OC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)C(=O)N1CCc2ccccc21 3544817 VBQTWEMFCQJXSO-INIZCTEOSA-N 454.504 2.893 0 40 JFAB O=C(/C=C/c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 8724132 TWCOHFZLRLHMCM-GORDUTHDSA-N 454.957 2.719 0 40 JFAB C[C@]1(CCc2ccccc2)NC(=O)N(CC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)C1=O 9515714 FTWBJQZOWMQOPX-AREMUKBSSA-N 462.550 2.807 0 40 JFAB COC(=O)c1ccc(NC(=O)CSc2ccc3nnc(CCNC(=O)c4ccccc4)n3n2)cc1 9578355 RHRLRAGDKIGHHX-UHFFFAOYSA-N 490.545 2.614 0 40 JFAB CC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(CCOc1ccccc1)c1c(Cl)cccc12 9872358 STWORJDEZONCCS-OAQYLSRUSA-N 458.927 2.921 0 40 JFAB CCOc1ccc([C@@H]2NC(=O)NC(CS(=O)(=O)c3ccc(Cl)cc3)=C2C(=O)OC)cc1 10273551 GPBDQNZTIHZNHU-IBGZPJMESA-N 464.927 2.994 0 40 JFAB O=C(C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)N1CCN(c2ccccc2)CC1 10506986 SUCBLYIRYMXXRV-UHFFFAOYSA-N 459.476 2.708 0 40 JFAB COCCOC(=O)CCC(=O)NC(=S)Nc1ccccc1C(=O)N[C@@H](C)c1ccccc1 12137324 FXULXPFLUKWYON-INIZCTEOSA-N 457.552 2.960 0 40 JFAB NS(=O)(=O)c1cccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCCCC3)c1 12461669 XIMYECXVYYBXGX-UHFFFAOYSA-N 453.520 2.947 0 40 JFAB CCS(=O)(=O)N1CCc2cc(C(=O)CN3C(=O)N[C@@]4(CCCCc5ccccc54)C3=O)ccc21 12868677 LARFEWVPYDIKIF-RUZDIDTESA-N 481.574 2.755 0 40 JFAB Cc1ccccc1N(CC(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1)S(C)(=O)=O 13028535 SMRVBSIAGWWADN-UHFFFAOYSA-N 453.446 2.999 0 40 JFAB CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C[C@H](O)COc1ccc(CCC(C)=O)cc1 13148236 GHDINECZIZJBEJ-IBGZPJMESA-N 483.565 2.724 0 40 JFAB C[C@H](C(=O)NCCSCc1ccccc1F)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 13672573 OSTNKLQMFIGJRS-OAHLLOKOSA-N 468.572 2.801 0 40 JFAB O=C1[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccc(Br)cc43)[C@H]2C(=O)N1c1ccccc1 14134910 QQGOJYFENLCKKY-FBAVSBLXSA-N 452.308 2.880 0 40 JFAB biogenic Cc1[nH]c(=O)sc1S(=O)(=O)N1CCN(C(=O)CCc2ccc(-c3ccccc3F)o2)CC1 14181711 SSPZQABGYQKYRF-UHFFFAOYSA-N 479.555 2.610 0 40 JFAB CCOC(=O)c1c(C)oc2ncn(CC(=O)NCc3c(C)nn(Cc4ccccc4)c3C)c(=O)c12 14706134 WKARDQHDWNNDBP-UHFFFAOYSA-N 477.521 2.653 0 40 JFAB COc1cccc(NC(=O)CN(C)C(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)c1 15471055 WAQUQFVJWANCEO-UHFFFAOYSA-N 459.568 2.889 0 40 JFAB CCCCc1cc(=O)oc2c(C)c(OCC(=O)NCC(=O)N[C@@H](C(=O)O)[C@H](C)CC)ccc12 15955425 UDIOIXLFILHMIM-JLCFBVMHSA-N 460.527 2.555 0 40 JFAB biogenic O=C(c1cc2ccccc2oc1=O)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 17912170 YUOVKEAUUGMRQR-UHFFFAOYSA-N 462.893 2.955 0 40 JFAB COc1ccc([C@@H](CC(=O)NCCCn2ccnc2)N(C)S(=O)(=O)c2ccccc2)cc1 19936260 SNCZFIUNXPFKGF-JOCHJYFZSA-N 456.568 2.850 0 40 JFAB CCOC(=O)Cc1csc(SCC(=O)N(Cc2cccs2)[C@H]2CCS(=O)(=O)C2)n1 20057240 XJGZLBGNAPVUJA-AWEZNQCLSA-N 474.651 2.618 0 40 JFAB CCS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)cc1 20485502 FNRFHBPCWWUMMF-UHFFFAOYSA-N 460.537 2.896 0 40 JFAB CCOC(=O)N1CCN(C(=O)[C@@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)CC1 26113560 TXFDFRFARATZKL-FQEVSTJZSA-N 493.969 2.597 0 40 JFAB CC[C@H](C)[C@@H](NC(=O)c1ccccc1)C(=O)N1CCN(CC(=O)Nc2ccc(C)cc2)CC1 32716702 PUYQCVKHGKUISL-GBXCKJPGSA-N 450.583 2.922 0 40 JFAB COC(=O)[C@@H](c1ccccc1Cl)N1CCN(C(=O)C2CCN(C(=O)c3ccco3)CC2)CC1 32882132 ZYDSPIDBWZVZHO-OAQYLSRUSA-N 473.957 2.844 0 40 JFAB NS(=O)(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1 32973915 DPGMYXMKGFQFCY-OAQYLSRUSA-N 453.520 2.810 0 40 JFAB COc1cc(Cl)c(C)cc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 34896542 YYPQAEQJDLXKMN-UHFFFAOYSA-N 451.976 2.910 0 40 JFAB CN(CC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)C(=O)c1cc(Cl)c2c(c1)OCCCO2 40156150 RBUYABMNBDCWRT-UHFFFAOYSA-N 467.950 2.653 0 40 JFAB COc1ccc(CCNC(=O)C(=O)NC[C@@H](c2ccco2)N2CCN(c3ccc(F)cc3)CC2)cc1 56945577 QHQMCKVSIDXRKT-DEOSSOPVSA-N 494.567 2.766 0 40 JFAB CC[C@H](Cn1nc(-c2ccc(OC)cc2)ccc1=O)NC(=O)CCn1c(=O)oc2ccccc21 57730812 HWMYDVYVTNBDSQ-GOSISDBHSA-N 462.506 2.812 0 40 JFAB O=C(Nc1ccccc1F)[C@@H]1[C@@H]2C=C[C@@]3(O2)[C@@H](C(=O)NC2CCCCC2)N(c2cccnc2)C(=O)[C@H]13 100431489 QPDUKYBTNFQFEO-ZUJRCILVSA-N 490.535 2.963 0 40 JFAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(O[C@H](C)C(=O)OC)c(Cl)c3)C2=O)o1 107766818 AVTKIYSROWKJFS-PDICVPPASA-N 462.842 2.753 0 40 JFAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Br)cc(OC)c3OC(C)=O)C2=O)o1 108223944 WZZIIAFRXQVXSS-AUWJEWJLSA-N 493.266 2.856 0 40 JFAB CC[C@@H](C(=O)Nc1nnc(SCC(=O)OC)s1)N(c1cc(C)ccc1C)S(C)(=O)=O 223156732 KPVXDWIZZXEULC-ZDUSSCGKSA-N 472.614 2.603 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 224129392 YUXASYJGIOIOGH-HXUWFJFHSA-N 466.003 2.904 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 224681543 BZAFZPNRXBZISX-GOSISDBHSA-N 463.575 2.844 0 40 JFAB COc1ccc(N(CCCC(=O)NCCOc2ccccc2C)S(C)(=O)=O)c(OC)c1 224710481 AIQRSMBCVJRLGS-UHFFFAOYSA-N 450.557 2.754 0 40 JFAB CN(Cc1nc(-c2cccc(Cl)c2)no1)C(=O)COc1ccc(N(C)S(C)(=O)=O)cc1 224721127 XCMDPEKCEXSGHL-UHFFFAOYSA-N 464.931 2.823 0 40 JFAB CCOC(=O)Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2cc(Cl)ccc2OC)cc1 226066120 JWPRTICPTBDRKE-UHFFFAOYSA-N 454.932 2.713 0 40 JFAB CN1CCC(N2CC(=O)N3CC[C@@H](CC(=O)NC4CC4)[C@@H](/C=C\COc4ccccc4C2)C3)CC1 253405384 SEXSTLNPIWAKOH-CJNRHSBSSA-N 480.653 2.665 0 40 JFAB CC1(C)Oc2c(O)cccc2[C@H]2OC[C@@]3(C[C@@H]21)CN(CC(=O)N1CC(=O)Nc2ccccc21)CCO3 257334156 YETKMWOMOJNADM-WCTKDPGZSA-N 493.560 2.697 0 40 JFAB CCc1cc(Br)ccc1NC(=O)COC(=O)[C@H](C)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O 408664730 QWGSBVXLHKUFSN-SIZUQEQISA-N 477.355 2.913 0 40 JFAB CC(=O)N1CCCN(Cc2cccnc2)CCCN(C(=O)Cn2cccn2)Cc2ccccc21 643580292 UBRGFIDQSXKIPA-UHFFFAOYSA-N 460.582 2.956 0 40 JFAB COCCN1CCCCN(C(=O)c2cn(C)nn2)[C@@H](CC(C)C)COc2ccccc2C1=O 643583675 DWUNNZGDGWYOAY-IBGZPJMESA-N 457.575 2.633 0 40 JFAB CN(Cc1ccccc1NC(=O)NC[C@H]1CC[C@H](C(N)=O)O1)C(=O)c1cc2ccccc2o1 1669100345 MZCRINVCZQHRIJ-YLJYHZDGSA-N 450.495 2.859 0 40 JFAB Cc1cccc(-c2nnc(SCC(=O)Nc3cccc(C(=O)N4CCOCC4)c3)n2C)c1 633740 LCMCIPHZFCIVAM-UHFFFAOYSA-N 451.552 2.994 0 40 JFAB COc1c2c(cc3c1[C@@H](c1c(O)n(-c4ccc(F)cc4)c(S)nc1=O)N(C)CC3)OCO2 1322981 LORQLYXYWVKRCK-KRWDZBQOSA-N 457.483 2.681 0 40 JFAB biogenic COc1ccc(CNC(=O)CN(CCC(C)C)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 3330149 SKLUBZJWUHCWEU-UHFFFAOYSA-N 462.568 2.820 0 40 JFAB Cc1cc2nnc(SCC(=O)NN3C(=O)N[C@](C)(c4ccccc4)C3=O)n2c2ccccc12 3444913 BSUVWANPCFRXRR-HSZRJFAPSA-N 460.519 2.781 0 40 JFAB CN1CCN(c2nc(NCCOC34CC5CC(CC(C5)C3)C4)nc(OCC(F)(F)F)n2)CC1 4111246 MTEJGEIENJTSNQ-UHFFFAOYSA-N 470.540 2.962 0 40 JFAB COc1ccc(C(=O)N(c2ccc(OC)cc2)S(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1 8590411 MGSPKDGDGKJIKM-UHFFFAOYSA-N 481.530 2.930 0 40 JFAB O=C(c1ccc(O)cc1)C1CCN(C(=O)CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)CC1 8726867 CUSKAEGSFYUGMT-AREMUKBSSA-N 461.518 2.597 0 40 JFAB C[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1)C(=O)O 8791275 VPEMWHLXHAMJNM-HKUYNNGSSA-N 473.570 2.536 0 40 JFAB biogenic COc1ccccc1CNC(=O)c1cc(C2CC2)nc2c1c(C)nn2[C@@H]1CCS(=O)(=O)C1 8985910 NZKHDDCQPDCUCE-QGZVFWFLSA-N 454.552 2.915 0 40 JFAB CCOC(=O)[C@@H]1CCCN(c2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccccc23)C1 9152471 JWCXJGNKSIAFBR-MRXNPFEDSA-N 465.535 2.890 0 40 JFAB CCCCn1c(SCC(=O)NC[C@@H]2COc3ccccc3O2)nc2cc(S(N)(=O)=O)ccc21 9222841 HFWXFHQWNLUHHA-OAHLLOKOSA-N 490.607 2.532 0 40 JFAB Cc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc4c(c3)OCO4)n2C)c(C)c1 9260598 LRTBGLLJYQKARQ-UHFFFAOYSA-N 453.524 2.821 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)Nc2nc(SCc3ccccc3)ns2)c1 9581917 QZYSRMYHGYIBFK-UHFFFAOYSA-N 493.636 2.661 0 40 JFAB COc1cccc(-c2nnc(SCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)n2-c2ccccc2)c1 9715139 YUCDRLGBIREBHX-GOSISDBHSA-N 472.592 2.681 0 40 JFAB COc1cccc(-n2nnc3c(N4CCN(C(=O)c5cccc(Br)c5)CC4)ncnc32)c1 9850839 KZPICNCQUDWTBO-UHFFFAOYSA-N 494.353 2.944 0 40 JFAB COc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)N2CCN(c3ccc(F)cc3)CC2)C1 10059461 RRVVCSRVEGXYNO-IBGZPJMESA-N 475.586 2.892 0 40 JFAB CCn1c(CN2CCCCCC2=O)nnc1S[C@@H](C)C(=O)N1CC(=O)Nc2ccccc21 10109599 JSRDHFCZQPUQGB-HNNXBMFYSA-N 456.572 2.667 0 40 JFAB O=C(COC(=O)COc1ccc(Br)cc1)NCCc1ccc2c(c1)OCCO2 11238650 GOBVWBXVYGDUJE-UHFFFAOYSA-N 450.285 2.501 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(N4CCCC4=O)c3)CC2)cc1 11916317 XTFPJPYDGFFOSA-UHFFFAOYSA-N 457.552 2.861 0 40 JFAB CCOC(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2/C=c2\sc3ncnn3c2=O)cc1 12580326 CRSCJNWXEWUNFY-ZDLGFXPLSA-N 484.921 2.546 0 40 JFAB Cc1nn(CC(=O)N2CCN(c3ccccc3)CC2)c(=O)c2c1cnn2-c1cccc(Cl)c1 12663034 XXNWOLSNVITVKT-UHFFFAOYSA-N 462.941 2.893 0 40 JFAB Cc1ccc(NC(=O)NC(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCCCO4)C2=O)c(C)c1 12757877 INEAERVXQDHFLZ-XMMPIXPASA-N 466.494 2.580 0 40 JFAB O=C(c1ccc2c(c1)OCCCO2)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1 12778013 WSDQEKHCVRUIIB-UHFFFAOYSA-N 454.907 2.787 0 40 JFAB C[C@H]1CCCC[C@H]1NC(=O)[C@@H](C)OC(=O)c1cccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)c1 12934031 KDJUOWMZZHQAEX-AAWZQNATSA-N 466.600 2.725 0 40 JFAB O=S(=O)(c1ccccc1F)N1CCN(c2ncnc3c2cnn3-c2ccc(F)cc2)CC1 12977520 SPJZVJNWJQVNAD-UHFFFAOYSA-N 456.478 2.605 0 40 JFAB CC(C)CCN(C(=O)CN1c2ccccc2C[C@H]1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 13038863 PNEAWNDQAVZEBX-LJQANCHMSA-N 475.593 2.997 0 40 JFAB CCS(=O)(=O)Nc1ccc(-c2nnc(SCC(=O)NCc3ccc(OC)cc3)o2)cc1 13496149 IDWSRVWKSIYREL-UHFFFAOYSA-N 462.553 2.915 0 40 JFAB CC(C)[C@H](C(=O)NCCc1ccccc1)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccccc1 13502749 ZPHUVKQSZILZBF-RUZDIDTESA-N 497.617 2.970 0 40 JFAB Cc1cccc(N2N=C(C(=O)N3CCN(S(=O)(=O)c4ccc(Cl)s4)CC3)CCC2=O)c1 15560036 FKYFNINSVVDNIG-UHFFFAOYSA-N 480.999 2.726 0 40 JFAB CCN1CCN([C@@H](c2cc3cc(C)cc(C)c3[nH]c2=O)c2nnnn2Cc2ccc(OC)cc2)CC1 19941669 BYRRXDDTXZWTRA-VWLOTQADSA-N 487.608 2.915 0 40 JFAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)N[C@@H]1c1ccc(Cl)cc1 20637073 RACYRPGIENXBMK-FGZHOGPDSA-N 498.967 2.593 0 40 JFAB COCCNS(=O)(=O)c1ccc(Br)c(C(=O)NCc2ccccc2OC(F)F)c1 21138021 IAGQQHZEOZXXBO-UHFFFAOYSA-N 493.326 2.905 0 40 JFAB COc1ccc([C@@H]2CCCN2CC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1 21581093 NXDGIOXVBCDSTR-NRFANRHFSA-N 461.559 2.504 0 40 JFAB C[C@H](C(=O)Nc1ccc(S(N)(=O)=O)cc1)N(C)CC(=O)Nc1ccc(Cl)c(Cl)c1 21922885 NHHZKSKZCIVRKC-LLVKDONJSA-N 459.355 2.538 0 40 JFAB CC[C@@H](Oc1cccc(OC)c1)C(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1 22527784 UMAPBBPNTCMNHP-LJQANCHMSA-N 464.540 2.521 0 40 JFAB Cc1ccc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1S(=O)(=O)N1CCCCCC1 22872225 DGNKGKKQPCWDGY-UHFFFAOYSA-N 468.579 2.988 0 40 JFAB O=C(c1cccnc1N1CCCC1)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 23882268 RZQFAMLYUYDFBC-UHFFFAOYSA-N 485.429 2.653 0 40 JFAB CCC(CC)[C@H](CNC(=O)c1cnn(-c2ccc(OC)nn2)c1C(F)(F)F)N1CCOCC1 24050943 OBSDILKHOXJXQN-INIZCTEOSA-N 470.496 2.557 0 40 JFAB CCOC(=O)C1=C(COC(=O)Cc2cnn(-c3ccccc3)c2)NC(=O)N[C@H]1c1ccc(C)o1 24926487 VEOGKGIAAQNDJD-QFIPXVFZSA-N 464.478 2.731 0 40 JFAB COc1cc(C(=O)N(C)CC(=O)N2CCN(C)CC2)cc(Br)c1OCc1ccccc1 32676042 PQONAWDTZWWGFM-UHFFFAOYSA-N 490.398 2.883 0 40 JFAB Cc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)cc1 35349164 YELQSNLBPZCTFO-UHFFFAOYSA-N 487.604 2.523 0 40 JFAB O=C(CN1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)Nc1ccc(Cl)cn1 35526401 XPPUSFFUGTVMFR-UHFFFAOYSA-N 463.774 2.987 0 40 JFAB C[C@H](NC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)c1ccc(F)cc1F 36387038 WDISEQUZEUAVHR-INIZCTEOSA-N 463.550 2.637 0 40 JFAB O=c1c2cnn(-c3ccc(F)cc3)c2ncn1C[C@@H](O)COc1ccc(Br)cc1 40050621 ZRZYDZWNGUCSCH-MRXNPFEDSA-N 459.275 2.924 0 40 JFAB COC(=O)c1ccccc1NC(=O)Cn1c(=O)n(-c2cc(F)cc(F)c2)c(=O)c2sccc21 67673741 MKHWMVLWSJNSJM-UHFFFAOYSA-N 471.441 2.917 0 40 JFAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c1 69525642 JHTUYMFJRBBJIM-HNNXBMFYSA-N 494.953 2.953 0 40 JFAB Cc1ccc(C)c(Cn2c(=O)c3c(nc4n(-c5ccc(C(N)=O)cc5)c(C)c(C)n34)n(C)c2=O)c1 72414072 NNDIHVDSCRRNOY-UHFFFAOYSA-N 470.533 2.519 0 40 JFAB COCc1nc(-c2cccc(NC(=O)CN3C=Cc4cc(OC)c(OC)cc4CC3=O)c2)n[nH]1 95477656 LHYLUGCBFNWESU-UHFFFAOYSA-N 463.494 2.629 0 40 JFAB Cc1ccc([C@@H]2Cn3nnc(C(=O)N4CCN(C(=O)c5cccc(N(C)C)c5)CC4)c3CO2)cc1 97943639 NVBITWBYAFQDPH-QHCPKHFHSA-N 474.565 2.522 0 40 JFAB CCOc1ccccc1N(CC(=O)N(Cc1ccccc1Cl)[C@@H](C)C(=O)NC)S(C)(=O)=O 222505947 DXJYFAGCWXNQQQ-INIZCTEOSA-N 482.002 2.668 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 222913029 ASRJSYNNDJRNSO-OAHLLOKOSA-N 469.966 2.799 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O 222939018 BIGSIWKNMVSETA-SFHVURJKSA-N 496.427 2.769 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(S(=O)(=O)NCC)cc1 222944070 HHEPCSKRWKKHCQ-LJQANCHMSA-N 489.638 2.870 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 223209818 CLIGDHKCLVQRPF-HXUWFJFHSA-N 463.575 2.762 0 40 JFAB CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 223528603 JDPZOORFOBGZAE-FQEVSTJZSA-N 459.612 2.829 0 40 JFAB CN1CCN(C(=O)C[C@@H]2CCN3C[C@@H]2/C=C\COc2ccccc2CN(C2CCC2)CC3=O)CC1 253398365 HCUDAUURGAJLBF-PXPXVXOKSA-N 480.653 2.619 0 40 JFAB C[C@@H](C(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 260762149 GSUYXAVOXZKZFW-GOEBONIOSA-N 481.521 2.667 0 40 JFAB Cc1ccc(CN(C(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)[C@H](C)C(=O)NCC(C)C)cc1 260921294 TXZYMZTYOQNVDQ-OAQYLSRUSA-N 488.654 2.797 0 40 JFAB COc1ccc(C)cc1N(CC(=O)NCCCn1ccnc1)S(=O)(=O)c1ccc(C)cc1 408611129 RXKHFYFINHMBFW-UHFFFAOYSA-N 456.568 2.910 0 40 JFAB Cc1cccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(Cl)cc3Cl)C2)c1 408650989 CPJPNYYNOOFYRO-ZDUSSCGKSA-N 464.305 2.977 0 40 JFAB C[C@@H](C(=O)Nc1ccccc1C(=O)NCc1ccco1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 408703403 FRTHYMVODNEOMV-INIZCTEOSA-N 499.545 2.774 0 40 JFAB CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccc(O)c(OC)c3)c2=O)=N[C@@H]1c1ccc(OC)cc1 408731790 NAJCGBNYUREDFQ-VLOXRPPESA-N 480.542 2.630 0 40 JFAB CC(=O)Oc1ccc(/C=c2\sc3nc4ccccc4n3c2=O)cc1I 408917129 NGHLSUAZVPYBFT-SXGWCWSVSA-N 462.268 2.987 0 40 JFAB O=C(Nc1cccs1)N[C@H]1CO[C@@H](CN2CCN(c3cccc(C(F)(F)F)c3)CC2)[C@@H]1O 514288503 GLCJYTQDSRIWRR-JENIJYKNSA-N 470.517 2.839 0 40 JFAB biogenic,in-vitro CC(=O)N1CCN(CC2(O)CCN(c3cccc(C)c3)CC2)C[C@@](O)(COc2cc(C)cc(C)c2)C1 585287613 POABDFPBQVDCOE-LJAQVGFWSA-N 495.664 2.917 0 40 JFAB Cc1ccc(F)cc1-c1nnc(NC(=O)CCc2c(C)nc3c(C(N)=O)cnn3c2C)s1 1531243769 HEFOQXIRUVFCGM-UHFFFAOYSA-N 453.503 2.982 0 40 JFAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCOCC2)C12CN(C(=O)c1ccc(F)cc1)C2 1549167481 PJGXHKQJEXZNIG-JOCHJYFZSA-N 465.525 2.527 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(C)nn(CC)c3C)c(=O)n2[C@@H]1c1ccccc1 650013 ZYUUQUDVRNTHII-UBXANZILSA-N 450.564 2.632 0 40 JFAB COc1ccc(CCNC(=O)COC(=O)c2ccccc2I)cc1OC 1939381 VPWJKAFCIKOJHA-UHFFFAOYSA-N 469.275 2.824 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 3216070 MNQKLBBBCXKDFS-UHFFFAOYSA-N 497.539 2.997 0 40 JFAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@@H](C)C(N)=O)n2-c2ccccc2)c1 3367641 VEGUZVUDZWEROD-HNNXBMFYSA-N 459.597 2.931 0 40 JFAB O=C(COC(=O)CCNS(=O)(=O)c1ccc(Cl)cc1)Nc1ccccc1Br 8824581 KLJJRBDYIOLUAL-UHFFFAOYSA-N 475.748 2.953 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1cc(Cl)c2c(c1)OCCCO2 8848791 PHJPTDGJTAWTKS-UHFFFAOYSA-N 480.970 2.761 0 40 JFAB CC(C)CN(C(=O)COC(=O)c1ccc(C2SCCS2)cc1)[C@@H]1CCS(=O)(=O)C1 8876569 FMBJKUFEUSATEB-QGZVFWFLSA-N 457.639 2.994 0 40 JFAB O=C(CNS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)OCC(=O)c1ccc[nH]1 9124777 MTLVWZATJTYYCQ-UHFFFAOYSA-N 458.336 2.757 0 40 JFAB Cc1ccc(CNC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 9438622 FFLKODUOLHAOFX-UHFFFAOYSA-N 458.580 2.962 0 40 JFAB NS(=O)(=O)c1cccc(NC(=O)COC(=O)c2cc(-c3ccco3)nc3ccccc23)c1 9509842 HBTSKAKQFLQPSX-UHFFFAOYSA-N 451.460 2.938 0 40 JFAB CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2)C1=O 9691255 NNTZRONVFGVTDO-XMMPIXPASA-N 487.545 2.796 0 40 JFAB CCOc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)Nc2ccc(F)c(Cl)c2)cc1 9702357 TYZXOKOPSNPTCT-UHFFFAOYSA-N 458.895 2.728 0 40 JFAB CCOc1cc2c(cc1CNC(=O)[C@@H]1CCCN1C1=NS(=O)(=O)c3ccccc31)O[C@H](C)C2 9793315 KGMPXLVNFQVPGY-BEFAXECRSA-N 469.563 2.638 0 40 JFAB CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9797683 VFAXNARKBKBKGN-UHFFFAOYSA-N 485.591 2.606 0 40 JFAB COC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)c1C 9960989 TYKXISRRRVGRFV-UHFFFAOYSA-N 464.430 2.847 0 40 JFAB C[C@H](OC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)C(=O)N1CCCc2ccccc21 10794026 SYNPWHRZXZDTRW-INIZCTEOSA-N 492.981 2.886 0 40 JFAB Cn1cc(C(=O)N2CCN(C(=O)CCCc3ccccc3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 11666197 VBJHEKBPXZVQNC-UHFFFAOYSA-N 483.572 2.983 0 40 JFAB COc1ccc(-c2cc(C(=O)Nc3nnc(SC)s3)nn2[C@H]2CCS(=O)(=O)C2)cc1 11996952 OZICTMYVSJLLGX-LBPRGKRZSA-N 465.582 2.744 0 40 JFAB CC(=O)c1ccc(N2CCN(C(=O)CN3C(=O)N[C@]4(C[C@H](C)CC(C)(C)C4)C3=O)CC2)cc1 12523347 VEAGMIINLLZTEN-NSYGIPOTSA-N 454.571 2.675 0 40 JFAB CCCN(C(=O)COc1ccc(F)cc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12782088 HVWGTLHXXOMNQL-UHFFFAOYSA-N 460.893 2.782 0 40 JFAB CC(C)(C)c1ccc([C@]2(C)NC(=O)N(Cc3cccc(S(=O)(=O)N4CCOCC4)c3)C2=O)cc1 12811791 AQLBOZDPJZKRON-VWLOTQADSA-N 485.606 2.972 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)C3CCN(C(=O)c4ccc(F)cc4)CC3)CC2)c1 12880548 KRLZRQHQNYBSML-UHFFFAOYSA-N 487.597 2.828 0 40 JFAB COc1ccc(NC(=O)[C@H]2[C@@H]3C(=O)N(c4ccc(NC(C)=O)cc4)C[C@]34C=C[C@H]2O4)cc1OC 12894237 HIYYJXSEASKAFG-PTGPVQHPSA-N 463.490 2.587 0 40 JFAB O=C(Nc1ccccc1)C1CCN(C(=O)CCc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)CC1 13163398 HKNYSVMFJHAQJW-UHFFFAOYSA-N 470.533 2.919 0 40 JFAB C[C@H](c1ccccc1)N1C[C@@H](C(=O)N2CCN(CC(=O)Nc3cccc(F)c3)CC2)CC1=O 14083696 PTSLGKNXZPDBAS-QUCCMNQESA-N 452.530 2.518 0 40 JFAB CCN(CC)C(=O)c1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCCCO4)C2=O)cc1 14094697 XMLRLOUUUDBULW-SANMLTNESA-N 494.548 2.736 0 40 JFAB Cn1c(=O)c2c(ncn2CC(=O)N2N=C(c3ccc4ccccc4c3)C[C@H]2c2ccccc2)n(C)c1=O 15224777 JOVJPSKARWIHHQ-QHCPKHFHSA-N 492.539 2.965 0 40 JFAB COc1cc(-c2nc3n(n2)[C@H](c2cccc(OC)c2OC)C(C(N)=O)=C(C)N3)cc(OC)c1OC 17243402 JAGGNGGDURRKEY-LJQANCHMSA-N 481.509 2.762 0 40 JFAB Cc1ccc(C(=O)NCC(=O)OCCCOC(=O)CNC(=O)c2ccc(C)c(C)c2)cc1C 18032190 YMHIJOAXJBVEAN-UHFFFAOYSA-N 454.523 2.557 0 40 JFAB CCCCN1C(=O)[C@@H]2[C@@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O 20566629 FUUWESJRHWQYMX-MTXNFPGFSA-N 453.926 2.809 0 40 JFAB CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN([C@H]3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)cc1 21554811 VLHNWAXCWJENTH-VGSWGCGISA-N 473.570 2.978 0 40 JFAB O=C(c1ccccc1NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1)N1CCN(Cc2ccccc2)CC1 22620527 YVBQOOLPHHRCSY-UHFFFAOYSA-N 491.573 2.615 0 40 JFAB C[C@H](NC(=O)CN1CCN(C/C=C/c2ccccc2)CC1)[C@@H](c1ccccc1)N1CCOCC1 22784552 FNWCZSIBDHNNNA-BFWAUZLCSA-N 462.638 2.896 0 40 JFAB CCn1c(CN2CCN(Cc3cc(F)ccc3OC)CC2)nc2cc(S(=O)(=O)N(C)C)ccc21 22786358 JILIMPGBUFLLRZ-UHFFFAOYSA-N 489.617 2.772 0 40 JFAB C[C@@H]1CCN(C(=O)CN2CCN(Cc3cc(=O)n4ccsc4n3)CC2)c2ccccc2S1 22806673 VOHADTBUDOLEHM-QGZVFWFLSA-N 469.636 2.791 0 40 JFAB CCCOc1ccc(N2C(=O)C[C@H](NCCCN3CCN(Cc4ccccc4)CC3)C2=O)cc1 22807437 PRGMZPRTYSDCJM-VWLOTQADSA-N 464.610 2.905 0 40 JFAB C[C@@H]1C[C@@H](C)CN(C(=O)CN2CCN(CC(=O)N(C)Cc3ccccc3Br)CC2)C1 23256750 RGBGVQCHYAUFAG-RTBURBONSA-N 479.463 2.530 0 40 JFAB CS(=O)(=O)Nc1cc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)ccc1F 25515820 XTZHLVFAHBXJDA-UHFFFAOYSA-N 473.523 2.763 0 40 JFAB O=C(NCCc1ccc(Cl)cc1)NCc1ccccc1CS(=O)(=O)N1CCOCC1 32862496 IGLWBBYGTQZASQ-UHFFFAOYSA-N 451.976 2.544 0 40 JFAB COCCCNC(=O)c1nc(-c2ccc(OC)cc2)cc2c1nc(C)n2[C@H]1CCS(=O)(=O)C1 35683014 HQVXRWSJYISQKH-KRWDZBQOSA-N 472.567 2.541 0 40 JFAB COc1cc([C@@H]2CC(=O)N=C3NC=NN32)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1 38187519 PRTJEIVLDFHKHR-HNNXBMFYSA-N 461.400 2.907 0 40 JFAB O=C(NCCc1c[nH]c2ccc(Cl)cc12)C(=O)Nc1cccc(N2CCCS2(=O)=O)c1 40286664 GWRZYFSLTRGBIS-UHFFFAOYSA-N 460.943 2.659 0 40 JFAB COc1cccc(-n2ccn3c(SCC(=O)NCc4ccccc4Cl)nnc3c2=O)c1 46047542 OAMPFABIBRKWIJ-UHFFFAOYSA-N 455.927 2.951 0 40 JFAB COCCCNC(=O)CN1CCN(c2nc(-c3cccnc3)nc3sc4c(c23)CCCC4)CC1 57355149 LIJAQBYXHHMNCL-UHFFFAOYSA-N 480.638 2.907 0 40 JFAB CC(=O)Nc1c(C)cccc1-c1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)nc1O 64774853 CUBVECROUFPKLI-UHFFFAOYSA-N 453.480 2.971 0 40 JFAB CCOC(=O)C1=C(CN2CCN(C3CCCCC3)CC2)NC(=O)N[C@H]1c1ccccc1OC 67287489 LNPVGFNDIDXQGQ-QHCPKHFHSA-N 456.587 2.817 0 40 JFAB COC[C@H]1CCCN1C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)Nc1ccc(-n2cccn2)cc1 67870924 VJZBZACZNQUEJW-UWXQAFAOSA-N 468.671 2.980 0 40 JFAB biogenic,in-vitro O=C1[C@H]2[C@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C(=O)N1Cc1ccccc1 101091397 DFFMFVYYJCWRFH-GKAYAJSDSA-N 466.335 2.876 0 40 JFAB COCCN1C(=O)[C@H]2[C@@H](C1=O)[C@H]1C=Cc3ccccc3N1[C@H]2C(=O)Nc1ccc(Cl)cc1 103458776 KGIUARDSEPWGMX-IVAOSVALSA-N 451.910 2.810 0 40 JFAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H]1CC(=O)N([C@@H]2CCC[C@H](C)[C@@H]2C)C1 103498939 GSNWJNPGYNDUQF-YIOZNXECSA-N 451.589 2.557 0 40 JFAB COc1ccc(S(=O)(=O)NC(C)C)cc1NS(=O)(=O)c1cc(Br)ccc1OC 222813577 JJPODBIRTUSTOO-UHFFFAOYSA-N 493.401 2.954 0 40 JFAB O=C(CCc1ccc(S(=O)(=O)NC2CC2)cc1)NCCSc1nc(-c2ccccc2)n[nH]1 222897434 FQBUPJIDMSAOAX-UHFFFAOYSA-N 471.608 2.754 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 223042027 YBTVEFHYGZKRDG-HXUWFJFHSA-N 467.538 2.593 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 223859046 BCOCNGBDXBDYEJ-KRWDZBQOSA-N 479.574 2.544 0 40 JFAB CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 224636373 BTPZNJGVMBTQAG-AHRSYUTCSA-N 459.974 2.923 0 40 JFAB CC(C)C(=O)Nc1nnc(S(=O)(=O)Nc2ccccc2C(=O)NC2CCCCC2)s1 225203234 NMKMGLINHVWCGF-UHFFFAOYSA-N 451.574 2.996 0 40 JFAB CNS(=O)(=O)c1ccc(C)c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(C)ccc3C)C2)c1 225920794 MHYONBPEMZBYFQ-GOSISDBHSA-N 479.624 2.559 0 40 JFAB COC(=O)[C@@H]1CN(C(=O)C2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)c2ccccc2O1 225924581 GWLQTHCNEJGWLZ-NRFANRHFSA-N 472.563 2.671 0 40 JFAB CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1cc2cccc(C)c2nc1O)C[C@H]1CCCO1 253500433 NTLSGMDWYIJVTL-WOJBJXKFSA-N 468.558 2.931 0 40 JFAB CCN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OC)=C(C)N=3)c2ccccc21 2283419 YIRAZYYFOCUJGP-NHFXJNLRSA-N 493.972 2.798 0 40 JFAB O=C1c2cccc3c(NC(CO)(CO)CO)ccc(c23)C(=O)N1c1ccc(Br)cc1 3045197 UYBNOTPKHHXCBB-UHFFFAOYSA-N 471.307 2.531 0 40 JFAB Cc1nn(-c2ccccc2)c2sc(C(=O)OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc12 3290935 HHFXTMILOOOCEN-UHFFFAOYSA-N 470.532 2.838 0 40 JFAB COc1cccc(N2CCN(C(=O)CCCn3c(=S)[nH]c4cc5c(cc4c3=O)OCO5)CC2)c1 8661804 CWVTXBLRTYTEFH-UHFFFAOYSA-N 482.562 2.925 0 40 JFAB Cc1ccn2c(=O)cc(CN3CCN(c4cnn(-c5ccccc5)c(=O)c4Cl)CC3)nc2c1 9076629 KNBIKJGLGPAAIV-UHFFFAOYSA-N 462.941 2.524 0 40 JFAB CCn1cc(C(=O)NC[C@@H]2CCCO2)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccco4)CC3)cc21 9185661 MEJJROSVNZKKAE-KRWDZBQOSA-N 496.539 2.625 0 40 JFAB CCN1C(=O)[C@@H](NC(=O)C(=O)NCCc2c[nH]c3ccc(F)cc23)c2cc(Br)ccc21 9306104 FVBFLTJPMRNOEI-IBGZPJMESA-N 487.329 2.952 0 40 JFAB COc1ccc(OCCC(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cc1 9373567 HWDHOAVQBQWABF-UHFFFAOYSA-N 476.551 2.821 0 40 JFAB CCn1c(SCC(=O)OCc2cccc(S(=O)(=O)N(C)C)c2)nnc1-c1ccco1 9398472 BNFFLACTXKHMIC-UHFFFAOYSA-N 450.542 2.644 0 40 JFAB COc1ccc(CCNC(=O)Cn2c3ccccc3c3nc4n(c(=O)c32)CCS4)cc1OC 9411112 ZUUOCMYMLPESSE-UHFFFAOYSA-N 464.547 2.833 0 40 JFAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)N[C@H]1CCS(=O)(=O)C1 9583110 ZQMMELMJIHNGIN-INIZCTEOSA-N 462.984 2.983 0 40 JFAB C[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)C1=O 9594743 KCPUXQONMZPABQ-HOYKHHGWSA-N 453.470 2.728 0 40 JFAB CC(C)N1CCc2c(sc(NC(=O)CCS(=O)(=O)c3ccc(F)cc3)c2C(N)=O)C1 9629994 DIJNWYPZQWPJBB-UHFFFAOYSA-N 453.561 2.555 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)NCc2ccc3c(c2)OCO3)c1 9670151 VLKXMZDOYAORRA-UHFFFAOYSA-N 459.568 2.976 0 40 JFAB CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(N4CCN(C)CC4)cc3)CC2)c1 9671452 ZJQBYCDETKOJRH-UHFFFAOYSA-N 484.622 2.680 0 40 JFAB O=C(NCC(=O)N1CCCC1)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1 9678534 YWSJZXAPIFSXLE-UHFFFAOYSA-N 472.386 2.664 0 40 JFAB O=C(CSCc1ccccc1)N1CCN(c2ncnc3c2nnn3-c2cccc(F)c2)CC1 9849317 HCAIRFJJHQXEIJ-UHFFFAOYSA-N 463.542 2.932 0 40 JFAB CN(C1CCCCC1)S(=O)(=O)c1ccc(SCC(=O)NC(=O)NCc2ccco2)nc1 9910549 ZOIKOIAPWGRDQN-UHFFFAOYSA-N 466.585 2.746 0 40 JFAB CCOC(=O)c1c(C)oc2nc(COC(=O)[C@@H]3CC(=O)N(c4ccccc4CC)C3)nc(N)c12 11285713 CKMPFRTZXWSEOX-OAHLLOKOSA-N 466.494 2.949 0 40 JFAB Cc1nn(C)c(C)c1/C=C/C(=O)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 12750327 ODDVKENSRPJWCR-BQYQJAHWSA-N 456.490 2.602 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)NCCc3cc(Cl)c4c(c3)OCCO4)cc2)C[C@H](C)O1 12751161 XLDVOEBZDCNWGL-HOTGVXAUSA-N 494.997 2.882 0 40 JFAB C[C@@H]1C[C@@H]1c1ccc(CN(C)C(=O)c2cc(=O)[nH]c3ccc(S(=O)(=O)N4CCOCC4)cc23)o1 12762411 WPZYPDAHANTNHK-QAPCUYQASA-N 485.562 2.538 0 40 JFAB CNS(=O)(=O)c1ccc(C(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)cc1 12789343 GWXYEBZKWBEGTI-UHFFFAOYSA-N 459.549 2.672 0 40 JFAB O=C(N[C@H]1CCSc2c(F)cccc21)c1cc(S(=O)(=O)N2CCOCC2)ccc1F 12798660 CNJSPPXFQLNOPA-SFHVURJKSA-N 454.520 2.953 0 40 JFAB O=C(c1ccc(Cl)cc1N1CCCC1=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 12813908 KLVJUFDZPWNCDI-NRFANRHFSA-N 469.925 2.591 0 40 JFAB CC(=O)N1CCc2cc(C(=O)[C@H](C)OC(=O)c3cccc(N4CCCS4(=O)=O)c3)ccc21 12895312 FRTAJCWUJTZDGZ-HNNXBMFYSA-N 456.520 2.564 0 40 JFAB COc1cc2c(cc1OC)CN1C(=O)N(CCCC(=O)Nc3ccc4c(c3)OCO4)C(=O)[C@@H]1C2 12903018 ULJAYBHMAQFURW-KRWDZBQOSA-N 467.478 2.540 0 40 JFAB biogenic O=C(CN1CCN(S(=O)(=O)c2cccc(Br)c2)CC1)NC1CCCCCC1 12998911 QSLVQTXWKJJBOE-UHFFFAOYSA-N 458.422 2.594 0 40 JFAB C[C@@]1(c2cccc3ccccc23)NC(=O)N(Cc2cccc(S(=O)(=O)N3CCOCC3)c2)C1=O 13101271 QQIPTBSNADUFTK-VWLOTQADSA-N 479.558 2.828 0 40 JFAB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 13115545 NLJXRVMBBLZLDZ-UHFFFAOYSA-N 474.542 2.947 0 40 JFAB CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)Nc3ccnn3C(C)C)CC2)cc1 14157212 HSDYBRUMWAIUCT-KRWDZBQOSA-N 490.582 2.638 0 40 JFAB Cc1ccc(Cl)cc1N(CC(=O)Nc1ccccc1C(=O)N1CCOCC1)S(C)(=O)=O 14412091 OWTZBJKWEMZJFX-UHFFFAOYSA-N 465.959 2.526 0 40 JFAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)ccc1OC 14595060 MZXBHAUVDMVUAD-UHFFFAOYSA-N 480.539 2.782 0 40 JFAB CCOc1cc(C(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)ccc1OCC(=O)N1CCOCC1 15910697 UJOFSKUJKPNZDZ-UHFFFAOYSA-N 496.969 2.632 0 40 JFAB O=C(COC(=O)CSc1nnc(NC2CCCCC2)s1)NCc1ccc2c(c1)OCO2 16046496 LPECOGGRNVNWKH-UHFFFAOYSA-N 464.569 2.963 0 40 JFAB Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)N[C@@H](C)c1ccc(Cl)cc1 20022223 XYGLYNUFPAWQEV-INIZCTEOSA-N 452.960 2.926 0 40 JFAB COc1ccc(CCN2CN(CCN3CCOCC3)c3nc4ccccc4n3C2)cc1OC 20101375 ABZHFBKXQADFAS-UHFFFAOYSA-N 451.571 2.665 0 40 JFAB CCn1cc(NC(=S)Nc2sc3c(c2C(=O)OC)CCCC3)c(C(=O)NCCOC)n1 20215287 PGUPYVYXEHYLNG-UHFFFAOYSA-N 465.601 2.815 0 40 JFAB C[C@@H](NC(=O)COC(=O)CNS(=O)(=O)c1ccc(Cl)c(Cl)c1)c1ccc(F)cc1F 22618222 GURFDOUGNAPTBN-SNVBAGLBSA-N 481.304 2.971 0 40 JFAB O=C(N[C@H](Cc1ccccc1)C(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1)c1ccccc1 23542280 DGAHAFOKIVJQGO-ZEQKJWHPSA-N 499.567 2.539 0 40 JFAB CC[C@]1(c2ccccc2)NC(=O)N(CN2CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)C1=O 23866935 BASUDPMUVGXWPI-XMMPIXPASA-N 470.595 2.506 0 40 JFAB CCc1ccc(N2C[C@@H](C(=O)NC[C@H](c3ccc(OC)cc3)N3CCOCC3)CC2=O)cc1 25748262 CXKIIGUFOSOLEW-XUZZJYLKSA-N 451.567 2.800 0 40 JFAB COc1ccc(NC(=O)CN(C)C(=O)[C@H](NS(=O)(=O)/C=C/c2ccccc2)C(C)C)cc1 32966625 VOBFXTSKVDPYFP-JXVRESAISA-N 459.568 2.707 0 40 JFAB CO[C@@]12C[C@@H]3[C@H]([C@@H](C)C1=CC(=O)O2)[C@@H](O)[C@@H](OC(C)=O)[C@H]1C(C)(C)[C@@H](OC(C)=O)CC[C@@]31C 35465163 MIFAMIONJNEQDA-LDPGXWFKSA-N 464.555 2.765 0 40 JFAB biogenic,in-vitro O=C(CN1CCN(S(=O)(=O)c2ccc(Br)s2)CC1)NCc1ccccc1Cl 35518702 QKTOAYIFUAKGFK-UHFFFAOYSA-N 492.848 2.787 0 40 JFAB Cc1ccc(-c2cc3c4nn(CC(=O)Nc5ccc6c(c5)OCCO6)c(=O)n4ccn3n2)cc1C 38487225 XZJCXXVFZOXKAQ-UHFFFAOYSA-N 470.489 2.837 0 40 JFAB CCCCCOc1ccc(NC(=O)C(=O)NCCN2CCN(C(=O)c3ccc(OC)cc3)CC2)cc1 59498118 LZKDMEDTMVHUMP-UHFFFAOYSA-N 496.608 2.777 0 40 JFAB C/C=C(\C)[C@@H](O)[C@H](C)/C=C(\C)[C@H](O)[C@@H](C)/C=C(\C)[C@H](O)[C@@H](C)/C=C(\C)[C@H](O)[C@H](O)C(=O)O 67913081 FAFFKNVECSVFQT-LTYWWWIMSA-N 454.604 2.589 0 40 JFAB biogenic,in-vitro CN(c1ccc(OCC(=O)N2CCCC[C@@H]2C2OCCO2)cc1)S(=O)(=O)c1cccs1 70037875 LBTCGHGGDMMKHS-GOSISDBHSA-N 466.581 2.706 0 40 JFAB CC[C@@]1(C)NC(=O)N(CN2CCN(CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)C1=O 96437980 HRQLRZXOMGZIOW-LJQANCHMSA-N 475.899 2.593 0 40 JFAB COc1ccc([C@@H]2Cn3nnc(C(=O)N4CCN(C(=O)c5cc(F)ccc5Cl)CC4)c3CO2)cc1 97943567 OJRLZVHDSPETNW-NRFANRHFSA-N 499.930 2.949 0 40 JFAB COc1ccc(C(=O)N2CCN(C(=O)c3nnn4c3CO[C@@H](c3ccc(C)cc3)C4)CC2)cc1F 97943612 XFFKWLXZWWTYEG-JOCHJYFZSA-N 479.512 2.604 0 40 JFAB COc1ccc(N2C(=O)[C@@H]3N=NN(CC(=O)Nc4ccc(C)cc4Cl)[C@H]3C2=O)cc1OC 101169953 PGRGHIWCSXPRGA-RTBURBONSA-N 457.874 2.598 0 40 JFAB Cc1nc(N(CC(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)S(=O)(=O)c2ccc(N)cc2)c(C)n1N 102132053 YZUYJGBWINCVHS-GQWLDOHISA-N 477.631 2.995 0 40 JFAB O=C(COC(=O)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)/N=c1/sccn1Cc1ccccc1Cl 103126029 GLTOSTQYDYFLMI-FTTZNLHGSA-N 489.981 2.787 0 40 JFAB COc1ccc(C(=O)N[C@@H](CO)c2nnc(SCC(=O)Nc3c(C)cc(C)cc3C)n2C)cc1 107671216 FSPCLHAECQJDTD-IBGZPJMESA-N 483.594 2.943 0 40 JFAB C[C@H]1C[C@H](C)CN(CCCNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3F)CC2)C1 216187114 JRLXVQLCIHJNMV-OALUTQOASA-N 453.624 2.852 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)C2)cc1 222697601 GVHOSGKBJSGYEN-FUHWJXTLSA-N 460.552 2.745 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 223041959 YBTVEFHYGZKRDG-FQEVSTJZSA-N 467.538 2.593 0 40 JFAB O=C(O)c1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)c1 223153766 LAOLNQXPGADXLW-PKTZIBPZSA-N 477.590 2.875 0 40 JFAB CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 223698560 QYRYQTMKRHIJAS-HXUWFJFHSA-N 485.606 2.596 0 40 JFAB COc1ccc(-c2nnc(NC(=O)c3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)s2)cc1 224053683 IYEKMKRZOLBJLT-UHFFFAOYSA-N 474.564 2.795 0 40 JFAB CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 224606082 NZSFEUNLOFCZBH-JOCHJYFZSA-N 459.612 2.747 0 40 JFAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225081497 MPTYMFXJGSYJQA-CZAYHTPWSA-N 453.583 2.968 0 40 JFAB Cc1nn(C)c(C)c1NC(=O)CN1CCN(Cc2ccccc2)C[C@@H](Cc2cc(N(C)C)ncn2)C1 257287403 PPVAOZLYYVWLHR-HSZRJFAPSA-N 490.656 2.508 0 40 JFAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)NC[C@H]1CCCO1 408561663 UTGJMQNOFJSALR-QGZVFWFLSA-N 469.357 2.924 0 40 JFAB Cc1cccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(Br)cc3)C2)c1C 408661336 VJUDIPHLZZGVFR-MRXNPFEDSA-N 488.338 2.741 0 40 JFAB COc1cc(/C=C2/NC(=O)NC2=O)cc(Br)c1OCC(=O)Nc1ccc(C)cc1 409043133 PZFVOXCETMSWMP-OVCLIPMQSA-N 460.284 2.964 0 40 JFAB COc1ccc(CCNS(=O)(=O)c2ccc(OCC(=O)NCCc3ccccc3)cc2)cc1OC 409201166 OCGDZGKYSCRYRZ-UHFFFAOYSA-N 498.601 2.963 0 40 JFAB CC(C)NS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)c(Cl)c1 409382080 KFJROESKFDVKKW-UHFFFAOYSA-N 469.966 2.893 0 40 JFAB COc1cc2c(cc1OC)[C@@H](NC(=O)Cn1c(C)nc3cc(OC)c(OC)cc3c1=O)CC2 524729589 ZTNCTIQCGFWEMC-KRWDZBQOSA-N 453.495 2.543 0 40 JFAB biogenic CCOC(=O)Cn1nnnc1CN(CCc1ccccc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 926876 ODCBOBUSVSPDGT-UHFFFAOYSA-N 474.565 2.939 0 40 JFAB NS(=O)(=O)c1cc(C(=O)OCC(=O)N2CCC(Cc3ccccc3)CC2)ccc1Cl 2634829 MRCIKUVTXIFRGS-UHFFFAOYSA-N 450.944 2.626 0 40 JFAB CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCN(C)C3)cc1 3006933 WYDRECUTEWCEGF-UHFFFAOYSA-N 464.613 2.508 0 40 JFAB CC(C)(C)c1ccnc(N[C@H]2CO[C@@H]3[C@@H](NS(=O)(=O)c4ccc5ccccc5c4)CO[C@H]23)n1 5433900 JTNGODIDZUMXFO-SEIRJHJZSA-N 468.579 2.853 0 40 JFAB biogenic,in-vitro Cc1ccc([C@H](C)NC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)o1 9114386 YQSPWOMAQCFXMH-INIZCTEOSA-N 467.975 2.732 0 40 JFAB COC(=O)C[C@@H](NC(=O)CNC(=O)c1ccc(N2CCCC2=O)cc1)c1ccccc1Cl 9155695 WVWQLTMSAQFSAE-LJQANCHMSA-N 457.914 2.617 0 40 JFAB Cc1ccc(S(=O)(=O)NCCc2ccc(F)cc2)cc1C(=O)Nc1ccc(-n2cnnn2)cc1 9254501 GHXPTHCJIWWQIA-UHFFFAOYSA-N 480.525 2.883 0 40 JFAB CCN(CC)S(=O)(=O)c1cc(NC(=O)c2ccc(=O)n(Cc3ccccc3)n2)ccc1C 9255456 OGTRAKUPQZEBGT-UHFFFAOYSA-N 454.552 2.883 0 40 JFAB CC(=O)c1ccc(N2C(SCC(=O)OCc3ccccc3)=N[C@H]3CS(=O)(=O)C[C@H]32)cc1 9410582 RLQBMQOIDHSPDQ-VQTJNVASSA-N 458.561 2.707 0 40 JFAB O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccc(N2CCCC2=O)cc1 9491562 CUMRYRUSOBEEJF-UHFFFAOYSA-N 463.943 2.740 0 40 JFAB O=C(C[C@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)NC[C@H](O)c2ccccc2)c1 9536964 FUNZPZUDUAVQDS-LEWJYISDSA-N 480.590 2.963 0 40 JFAB O=C(c1ccco1)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)CC1 9595861 ZJIRDOPNVHUBAP-UHFFFAOYSA-N 481.574 2.818 0 40 JFAB Cc1ccc(NC(=O)CSc2nnnn2-c2ccccc2)cc1S(=O)(=O)N1CCCCC1 9631728 NHVXOIYDAQOGOS-UHFFFAOYSA-N 472.596 2.876 0 40 JFAB CCOC(=O)c1ccc(NC(=O)COc2cc(=O)n(-c3ccccc3)nc2C(=O)OCC)cc1 9761842 GSHNOWCSHQGAIP-UHFFFAOYSA-N 465.462 2.603 0 40 JFAB COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)N[C@@H](C)c2ccccc2OC)CC1 9766559 MGMNCMWUEALASH-INIZCTEOSA-N 460.552 2.760 0 40 JFAB Cn1c(CCC(N)=O)nnc1SCC(=O)N1N=C(c2cccs2)C[C@@H]1c1cccs1 9875249 SZULCVZMNPFLLW-CYBMUJFWSA-N 460.610 2.826 0 40 JFAB O=C(CSc1nc(=O)n(Cc2ccco2)c2c1CCCC2)NCc1ccc2c(c1)OCO2 10186744 KOHNDIVKUWTWHK-UHFFFAOYSA-N 453.520 2.901 0 40 JFAB CCC(=O)c1ccc(OCC(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1 11407604 RCZRZFLQKWTSMO-UHFFFAOYSA-N 451.479 2.638 0 40 JFAB CC(=O)OC[C@H]1O[C@@H](Sc2ccc(Cl)cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 12364540 FDRTYADXAMZRMR-SLHNCBLASA-N 474.915 2.515 0 40 JFAB C[C@H](NC(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1)c1ccc2c(c1)OCCO2 12918391 IQGIAPGSEHUEJJ-HNNXBMFYSA-N 465.959 2.888 0 40 JFAB CN(CC(=O)Nc1ccc(Cl)cc1)CC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1Cl 13032009 VSBXGDBNYWEHKH-UHFFFAOYSA-N 473.382 2.753 0 40 JFAB COc1cc(C2=NO[C@]3(C(=O)Nc4ccccc43)[C@H]2C(=O)c2cccs2)ccc1OCC(N)=O 13607627 YUWBOPDALJCCEO-YKSBVNFPSA-N 477.498 2.702 0 40 JFAB CCN(C[C@H]1COc2ccccc2O1)C(=O)CN1C(=O)N[C@@](C)(c2cc3ccccc3o2)C1=O 14185783 WGKVVHZICRWWLK-GKVSMKOHSA-N 463.490 2.888 0 40 JFAB CCS(=O)(=O)N(CC(=O)Nc1cc(C(=O)OC)ccc1Cl)c1ccc2c(c1)OCO2 14400598 NIWKAUWVLSSGGW-UHFFFAOYSA-N 454.888 2.650 0 40 JFAB COc1cccc(OCC(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2ccc(F)c(C)c2)c1 15780682 OSKQUEOSDCRNIH-UHFFFAOYSA-N 478.542 2.561 0 40 JFAB CCN1CCN(c2ccc(NC(=O)CNS(=O)(=O)/C=C/c3ccc(C)cc3)cc2C)CC1 16299961 NCIQTDDWKBLJFB-LFIBNONCSA-N 456.612 2.974 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2cc(Br)ccc2Cl)CC1 16831996 OLVGBEZGPDKTPP-UHFFFAOYSA-N 462.753 2.854 0 40 JFAB COc1ccc(OC)c(N(CC(=O)NCCCOC(C)C)S(=O)(=O)c2ccccc2)c1 19856283 YJOYRYZCNRMWID-UHFFFAOYSA-N 450.557 2.830 0 40 JFAB COc1ccccc1NC(=O)CSc1nnc(CN(c2ccc(F)cc2)S(C)(=O)=O)n1C 20193811 KFDUISTVLRDMGH-UHFFFAOYSA-N 479.559 2.660 0 40 JFAB COc1ccc(-n2c(=O)c3c4c(sc3n(CCN3CCOCC3)c2=O)CCCCC4)cc1 20518929 ZZMDQJFRDQZBGA-UHFFFAOYSA-N 455.580 2.824 0 40 JFAB O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1)c1ccc2c(c1)OCCO2 21784463 UPPLDRPINYQTEO-UHFFFAOYSA-N 496.944 2.746 0 40 JFAB CCOc1cc(/C=C(\C#N)C(=O)NCCc2ccccc2)cc(Br)c1OCC(N)=O 22344885 MEOOLOWFPSVYLV-LICLKQGHSA-N 472.339 2.978 0 40 JFAB Cc1ccc(NC(=O)CSc2nc(=O)n(CCCN3CCOCC3)c3c2CCC3)c(C)c1 22908916 OTIXWNYDYJCOML-UHFFFAOYSA-N 456.612 2.802 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(C(=O)NC[C@@H](c2cccs2)N2CCOCC2)cc1 23596729 BVNVBSOEFMFBJH-IBGZPJMESA-N 451.614 2.582 0 40 JFAB CNC(=O)c1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)c2)c1 24039430 DYPXYPAYLOQGQK-UHFFFAOYSA-N 492.601 2.805 0 40 JFAB CNS(=O)(=O)c1ccc(CNc2nc(CN3CCOCC3)nc3sc(C)c(C)c23)s1 24528375 SZZCSRCSXIQIRW-UHFFFAOYSA-N 467.642 2.722 0 40 JFAB COc1ccc(NS(=O)(=O)c2ccc(O)c(NC(=O)CCN3CCSC3=O)c2)cc1 32815013 KLBQPOYKMYWOLL-UHFFFAOYSA-N 451.526 2.699 0 40 JFAB NC(=O)[C@@H]1Cc2ccccc2CN1CC(=O)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2 35296339 OGGQSMDQTJSTJP-NRFANRHFSA-N 472.501 2.518 0 40 JFAB O=C(NC1CCCCCC1)c1nnn2c1Sc1c(C(=O)NC3CCCCCC3)nnn1CC2 36489962 PMYMTDHKHFIOKF-UHFFFAOYSA-N 472.619 2.940 0 40 JFAB CC(C)[C@H](CNC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)N1CCOCC1 58715089 MKZDYQOVXXOBCJ-KRWDZBQOSA-N 463.932 2.942 0 40 JFAB COc1ccccc1Cn1c(=O)c2sccc2n(CC(=O)Nc2ccc(N(C)C)cc2)c1=O 67205346 NMPKYWHSUMWQGG-UHFFFAOYSA-N 464.547 2.986 0 40 JFAB CC(C)c1ccc(-c2cc3c(=O)n(CCC(=O)N4CCN(c5ncccn5)CC4)ccn3n2)cc1 67262362 WECVRRNQDKZNJG-UHFFFAOYSA-N 471.565 2.815 0 40 JFAB O=C1C[C@@H](c2ccccc2)C(=O)N1CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 84525334 AAQACLASDVDTLE-QHCPKHFHSA-N 463.559 2.646 0 40 JFAB CCOC(=O)/C=c1\s/c(=C/c2ccc(OC)cc2)c(=O)n1Cc1cc(Cl)cc2c1OCOC2 96794244 DJTDSXOXAPENNX-PKGURTHXSA-N 487.961 2.659 0 40 JFAB COc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4cccc(Cl)c4C)[C@H]3C2=O)cc1OC 101169909 JVPPGWUBATXGCO-RBUKOAKNSA-N 457.874 2.598 0 40 JFAB CN(C)CCOc1ccc(-c2n/c(=c3/ccc4c(c3)CCC=4N=O)c(=C3C=CNC=C3)[nH]2)cc1 110787050 DPCXEUSDRQOOGZ-QLYXXIJNSA-N 453.546 2.906 0 40 JFAB CO[C@@H]1O[C@@]23CC[C@@]4(O)C[C@@H](OC(C)=O)CC[C@@]14[C@H]2CC[C@]1(C)[C@@H](C(=O)COC(C)=O)CC[C@H]13 119197564 KEOOAUOUZQFIKC-GDTUHEAOSA-N 478.582 2.930 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 222437890 HWDXNHXHVYASLJ-GOSISDBHSA-N 463.575 2.844 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 223521257 LIMHQDXFBCUSOV-INIZCTEOSA-N 482.002 2.668 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 224247521 RGZADVCXOUGBLT-HXUWFJFHSA-N 475.611 2.713 0 40 JFAB COc1cccc(OCCNC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)c1 224386257 BMUYKYVTOHQPKM-NRFANRHFSA-N 460.596 2.865 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 224770272 BKOGCJVVCVFKLF-IBGZPJMESA-N 485.606 2.863 0 40 JFAB COc1ccccc1OCCNS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1 225143090 VZSSFOCRSXTRFE-UHFFFAOYSA-N 468.944 2.810 0 40 JFAB COc1ccc(N([C@H](C)C(=O)NCCOc2ccccc2OC)S(C)(=O)=O)cc1Cl 260846309 LNIDESQICWWIQI-CQSZACIVSA-N 456.948 2.707 0 40 JFAB COc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(Cl)c1OCC(=O)Nc1ccc(C)cc1 408589695 FOFKXBXSRWBIRW-LZYBPNLTSA-N 473.869 2.652 0 40 JFAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)NCCCN2CCOCC2)C2CCCCC2)c(C)c1 408620046 JKFKUOIJWXIWHW-UHFFFAOYSA-N 465.660 2.774 0 40 JFAB Cc1nc(CN2CC[C@]3(CN(C(=O)CN(C)C(C)C)C[C@H]3c3cn(C(C)C)cn3)C2=O)cs1 585106502 ZPWIAUQKGFKILC-GBXCKJPGSA-N 472.659 2.914 0 40 JFAB COc1ccc([C@H](CC(=O)NCc2nc(-c3cccnc3)no2)c2oc(C)cc(=O)c2O)cc1 1547139735 ZDDAIPVLYHTNTQ-SFHVURJKSA-N 462.462 2.946 0 40 JFAB biogenic COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)CN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 2097944 JPLZQCYIKGNGEV-KGLIPLIRSA-N 454.914 2.827 0 40 JFAB biogenic CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 3247461 WJSNMKROMDXEMP-UHFFFAOYSA-N 474.579 2.692 0 40 JFAB Cn1c(=O)c2c(nc(SCC(=O)N3c4ccccc4CCc4ccccc43)n2C)n(C)c1=O 6530256 ZQSYMRQNRVVZAQ-UHFFFAOYSA-N 461.547 2.526 0 40 JFAB Cc1ccc(-c2csc(N3CCN(S(=O)(=O)c4ccc5c(c4)NC(=O)CO5)CC3)n2)cc1 8705818 OFPRBKWADHBRDY-UHFFFAOYSA-N 470.576 2.960 0 40 JFAB O=C(NCc1ccc(N2CCCC2=O)cc1)c1ccc(Cl)c(S(=O)(=O)NC[C@@H]2CCCO2)c1 8777452 LLNZSNLZKULDBT-IBGZPJMESA-N 491.997 2.854 0 40 JFAB CCOc1ccccc1[C@H]1CC(c2ccccc2NS(C)(=O)=O)=NN1C(=O)CCC(=O)O 9378576 DTFQOIYJEYIOPE-LJQANCHMSA-N 459.524 2.999 0 40 JFAB CCCN(CC(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)Cc1nnc(-c2ccco2)o1 9514038 BTKZRIZNAKLXSG-LICLKQGHSA-N 499.593 2.687 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN(C)Cc1nc2ccccc2s1 9536365 CXYKDRSMUYMSEO-UHFFFAOYSA-N 474.608 2.696 0 40 JFAB CCOC(=O)N1CCC(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)CC1 9618643 WHXKOHMZKLIXEO-UHFFFAOYSA-N 457.980 2.865 0 40 JFAB O=C(Nc1ccccc1)c1ccccc1OCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 9646090 XZYBRZQAYNAIGS-UHFFFAOYSA-N 497.548 2.990 0 40 JFAB CCCCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Cl)c(Cl)c2)CC1 9714456 GWAAOBZSXPIFMR-UHFFFAOYSA-N 465.385 2.701 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)NCCCc2ccccc2)cc1 9744886 HYDRMAWSTFOPDQ-QFIPXVFZSA-N 471.623 2.794 0 40 JFAB CCN(C(=O)COc1ccc(Br)cc1Br)[C@H]1CCS(=O)(=O)C1 9882626 HZYMSXBPAKZGNN-NSHDSACASA-N 455.168 2.626 0 40 JFAB C[C@@H](Sc1nnnn1C1CC1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 10026934 PCSOINOWQXQSDR-GFCCVEGCSA-N 471.008 2.955 0 40 JFAB CCOC(=O)c1sc(NC(=O)CSc2nc(N)c3c(C)c(C(=O)O)sc3n2)nc1C 10274669 UOKHCPCMKQNBLW-UHFFFAOYSA-N 467.554 2.953 0 40 JFAB CCOc1ccc(-c2nnc3n(Cc4ccc(Cl)cc4)c4c(=O)n(C)c(=O)n(C)c4n23)cc1 10970092 NYFFLFDKLWIXBJ-UHFFFAOYSA-N 464.913 2.849 0 40 JFAB C[C@H](c1nnc(SCC(=O)N[C@]2(C)CCS(=O)(=O)C2)n1-c1ccc(F)cc1)N1CCCCC1 11415970 NMOUMXCFQGUDDN-OPAMFIHVSA-N 495.646 2.739 0 40 JFAB COC(=O)c1ccc2c(=O)n(CCCC(=O)N3CCN(c4ccccc4)CC3)c(=S)[nH]c2c1 12415897 HQQSMONBWXSLHG-UHFFFAOYSA-N 466.563 2.975 0 40 JFAB O=C(CN1CCSc2ccccc21)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1 12643177 GCFDMEBHNYFNPK-UHFFFAOYSA-N 469.991 2.924 0 40 JFAB CCC[C@H](c1nnnn1C[C@@H]1CCCO1)N(CCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13501004 ROIVOHNGUITHMN-LEWJYISDSA-N 454.575 2.646 0 40 JFAB COc1cc([C@@H](c2nnnn2C2CCCC2)N2CCN(C(=O)c3ccco3)CC2)cc(OC)c1OC 13503935 RZMHGPQGLZQKTI-QFIPXVFZSA-N 496.568 2.954 0 40 JFAB CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(OC)cc2)C1)C(=O)Nc1nccs1 13629670 MMEKXAOIGMUOLB-BXWFABGCSA-N 494.639 2.722 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)[C@@H](C)N(c3ccc(F)cc3)C2=O)cc1 14196594 GOEMSZBQGHLGJF-OAHLLOKOSA-N 476.530 2.652 0 40 JFAB CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4ccccc4)CC3)CC2)cc1 16026236 SWQDFDGBIQEJEJ-UHFFFAOYSA-N 485.606 2.613 0 40 JFAB O=C(O[C@@H](C(=O)NC1CC1)c1ccccc1)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 18017518 FXVQXFIIUQETCE-OAQYLSRUSA-N 478.517 2.929 0 40 JFAB C[C@@H](OC(=O)c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1)C(=O)Nc1ccccc1Cl 18445037 JDOUDFUTWXUPQC-GDBMZVCRSA-N 466.943 2.981 0 40 JFAB CC(C)(C)n1nnnc1[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCN(c2ccccc2)CC1 19084841 VTJBYRCEKDTJCP-HSZRJFAPSA-N 487.564 2.910 0 40 JFAB Cc1ccc(NC(=O)CSc2nc(=O)n(CCN3CCOCC3)c3c2CCC3)cc1Cl 21264302 WZOYLQWUHSGOQB-UHFFFAOYSA-N 463.003 2.757 0 40 JFAB CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(OCC(=O)NCCCn2ccnc2)cc1 22232827 WKWHZLGFADURLP-UHFFFAOYSA-N 460.531 2.574 0 40 JFAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C)COC)cc1Cl 22248275 VTHKZQJDGDIBJR-DNVCBOLYSA-N 454.976 2.779 0 40 JFAB O=C(NCCC(=O)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)c1ccsc1 22629338 IMFNIINUXBVPEQ-UHFFFAOYSA-N 476.407 2.708 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(Cn3cnc4sc5c(c4c3=O)CC[C@H](C)C5)CC2)cc1 24527554 AYRZVKBAEKICIQ-INIZCTEOSA-N 488.635 2.555 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC(C)=O)c3)c(=O)n2[C@H]1c1ccccc1OC 26532182 CVSZTCWPFZPPRN-YJADQXIJSA-N 492.553 2.732 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)NCCc2ccc(OC)c(OC)c2)c(C)c1 28207628 OFFJFTSEACBXCD-UHFFFAOYSA-N 464.584 2.780 0 40 JFAB O=C(O)[C@@H](c1c[nH]c2cc(Br)ccc12)N1CCN(c2ncnc3[nH]cnc23)CC1 31811553 JPEZVSHEMWHVAJ-MRXNPFEDSA-N 456.304 2.545 0 40 JFAB O=C(Nc1ccc(Br)cn1)[C@H]1CCCN(C(=O)CCn2cnc3ccccc3c2=O)C1 40148891 YSXDWYIPUGEPOC-HNNXBMFYSA-N 484.354 2.821 0 40 JFAB O=C(Cn1nc(N2CCN(Cc3ccccc3)CC2)ccc1=O)Nc1ccc(F)c(Cl)c1 44890620 CYLHZOFTHKDAEW-UHFFFAOYSA-N 455.921 2.997 0 40 JFAB C[C@@H](NC(=O)CNC(=O)[C@@H]1c2ccccc2C(=O)N1Cc1ccccc1)c1ccc(-n2cncn2)cc1 48312603 DQABBWOYAFILQE-BCHFMIIMSA-N 494.555 2.958 0 40 JFAB CCOc1ccc([C@H]2NC(=O)NC(CN3CCN(c4ccccc4OC)CC3)=C2C(=O)OC)cc1 57415390 RSQHGBFZEXKZTQ-XMMPIXPASA-N 480.565 2.697 0 40 JFAB Cc1cc(C)n(Cc2cccc(C(=O)N3CCN(S(=O)(=O)c4cccc(F)c4)CC3)c2)n1 58440027 PYMPXKNAVDREQN-UHFFFAOYSA-N 456.543 2.834 0 40 JFAB NS(=O)(=O)c1ccc(NC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1 59942127 LOUHSEWEEKVPPD-UHFFFAOYSA-N 493.994 2.817 0 40 JFAB COC(=O)c1ccccc1NC(=O)Cn1nc2c(-c3nc(-c4ccccc4)no3)cccn2c1=O 67219147 TZIXVJUTBBRYIW-UHFFFAOYSA-N 470.445 2.638 0 40 JFAB CCOc1cc([C@H]2NC(=O)NC(CN3CCN(c4ccccc4C)CC3)=C2C(=O)OC)ccc1O 67285781 OJNCQHUPYBDICV-XMMPIXPASA-N 480.565 2.703 0 40 JFAB Cc1ccnc(NC(=O)C2CCN(C(=O)CCN3C(=O)c4ccccc4N4C(=O)CC[C@]34C)CC2)c1 70008139 FONZVNMPKUERDV-HHHXNRCGSA-N 489.576 2.956 0 40 JFAB CCn1c(COC(=O)/C(=C\c2ccccc2)NC(C)=O)nc2cc(S(=O)(=O)N(C)C)ccc21 96801677 VNLFNENJKJIHQW-DEDYPNTBSA-N 470.551 2.527 0 40 JFAB COc1cc(CN(C)C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2C)cc(OC)c1OC 222771837 GEIQKRJROCFEAN-UHFFFAOYSA-N 492.594 2.843 0 40 JFAB CC(C)NC(=O)[C@@H](C)Oc1ccc(S(=O)(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1 408606894 PGPPUEZNZAQURD-TYOLEZHBSA-N 471.623 2.998 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(O)c3)c(=O)n2[C@@H]1c1cccs1 408776134 MHPYLKVCLHTVMX-DPWKNNTCSA-N 456.545 2.574 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3C)OCO4)c(=O)n2[C@H]1c1cccc(OC)c1 408980933 GQYWJVXTBQGUMN-JUTHHCEFSA-N 492.553 2.844 0 40 JFAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)C2=O)cc1 409168618 NAGXLIAXAJKLDD-KGENOOAVSA-N 495.557 2.908 0 40 JFAB COC(=O)C[C@H](c1cc2ccc(OC)cc2nc1O)c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O 604404826 GXBXUQIFQCOZJG-GOSISDBHSA-N 478.505 2.786 0 40 JFAB biogenic COc1cc2c(cc1OC)CN(C(=O)[C@H](c1ccccc1)N1Cc3ccccc3C1=O)[C@H](C(N)=O)C2 604404853 TVXKIWFDUZFWSU-DHLKQENFSA-N 485.540 2.840 0 40 JFAB biogenic CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)CNC(=O)OC(C)(C)C)CCO2)C1=O 643556998 PSNFITOUMNLLMP-AREMUKBSSA-N 489.613 2.763 0 40 JFAB O=S(=O)(c1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)C[C@@H]2CCCO2)cc1)N1CCCC1 922999 ZCQXKDXPZFQPLO-FQEVSTJZSA-N 482.599 2.980 0 40 JFAB CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4cccs4)CC3)cc21 2343488 FPENYPFDPWLDNA-UHFFFAOYSA-N 488.566 2.757 0 40 JFAB Nc1nc(SCC(=O)Nc2ccccc2C(F)(F)F)[nH]c(=O)c1NC(=O)c1ccco1 2712527 QQPOTXNXOOQGMG-UHFFFAOYSA-N 453.402 2.947 0 40 JFAB O=C(N[C@H](Cc1ccccc1)C(=O)O)c1ccc(C(=O)N[C@H](Cc2ccccc2)C(=O)O)cc1 3134053 MLSKRIBBXHNCJR-FGZHOGPDSA-N 460.486 2.538 0 40 JFAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)N(CC(C)C)[C@@H]2CCS(=O)(=O)C2)cc1 3352753 RDNAYTXBPHSRKX-LJQANCHMSA-N 494.635 2.806 0 40 JFAB C[C@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC(=O)N1CCc2ccccc21 3361452 LMQXDAAJUYBBOR-LBPRGKRZSA-N 457.335 2.793 0 40 JFAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)NCC(=O)Nc2ccc(Br)cc2C)C1=O 3461895 FAVAROWJRPGNFN-QFIPXVFZSA-N 487.354 2.670 0 40 JFAB CC[C@H]1SC2=NC(C)=C(C(=O)OCCOC)[C@H](c3ccc(OC(C)=O)c(OC)c3)N2C1=O 3636772 VAZMSKOAROZQGA-MJGOQNOKSA-N 462.524 2.849 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1ccc3c(c1)OCO3)n2C 8686373 GWVDTHXHROYBEG-UHFFFAOYSA-N 458.540 2.904 0 40 JFAB C[C@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)n1C 8756975 IAKZSUBJVRTTFD-SFHVURJKSA-N 464.595 2.747 0 40 JFAB CC(=O)N1CCc2cc(C(=O)[C@@H](C)OC(=O)C3(CC(=O)N4CCOCC4)CCCC3)ccc21 8851509 HHXCYDLGQGGXNX-QGZVFWFLSA-N 456.539 2.519 0 40 JFAB O=C(CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)Nc1cc(Cl)ccc1-n1cncn1 9253551 HWVPEKOVJIFFCB-UHFFFAOYSA-N 451.918 2.839 0 40 JFAB Cc1c(CCC(=O)N[C@H]2CS(=O)(=O)C[C@H]2O)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12 9304010 FRYWEYRCEHFHJG-LEWJYISDSA-N 499.516 2.860 0 40 JFAB CCOC(=O)C1=C(CSc2nnnn2-c2ccc(C)cc2)NC(=O)N[C@H]1c1cccs1 9316508 RGAPJMUKHFDAGN-KRWDZBQOSA-N 456.553 2.996 0 40 JFAB Cc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)cc1S(=O)(=O)N1CCCCC1 9390424 BMKDGNZXLBWGAB-UHFFFAOYSA-N 474.535 2.736 0 40 JFAB Cn1c(=O)c2c(-c3ccc(Cl)cc3)n3c(c2n(C)c1=O)[C@@H](c1ccc(O)cc1O)OCC3 9429749 KXEASAMBQNQHSF-OAQYLSRUSA-N 453.882 2.890 0 40 JFAB CCOc1ccc(NC(=O)COc2ccc(-c3nnco3)cc2)cc1S(=O)(=O)N1CCCC1 9516397 WNDSUUIUTDJSBN-UHFFFAOYSA-N 472.523 2.937 0 40 JFAB C[C@@H](OC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)Nc1cccc(C(F)(F)F)c1 9635212 YMMXSFVBOPVQIX-CQSZACIVSA-N 486.468 2.910 0 40 JFAB Cc1ccc(C(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1C 9846745 OEJUYKHZCBWESP-UHFFFAOYSA-N 486.590 2.961 0 40 JFAB COC(=O)c1cccc(NC(=O)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C(=O)O)c1 9972994 QPROYFJZLLOWAU-RTWAWAEBSA-N 491.452 2.948 0 40 JFAB Cc1ccc(-n2nc(C)cc2NC(=O)CN(C)Cc2c(C)nn([C@H]3CCS(=O)(=O)C3)c2C)cc1 10276196 HXFMWJOTOBJWNV-NRFANRHFSA-N 484.626 2.733 0 40 JFAB COc1ccc(Cl)cc1N1C[C@@H](C(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)CC1=O 10967442 DOLXCIBNBFJCBF-ZFWWWQNUSA-N 450.944 2.982 0 40 JFAB Cc1ccc(Cn2c3c(=O)n(C)c(=O)n(C)c3n3c(-c4ccc(Br)cc4)nnc23)cc1 10968757 UWGZUAHKCFBIJP-UHFFFAOYSA-N 479.338 2.868 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1 11096131 YISUVUPCMXXLQO-UHFFFAOYSA-N 491.997 2.852 0 40 JFAB C[C@H](OC(=O)/C=C/c1ccc(Br)o1)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 11194199 AJHXFWVOYOWAIV-OANVXVOSSA-N 471.329 2.876 0 40 JFAB C[C@@H](Sc1nnc(N2CCCC2)n1C1CC1)C(=O)NC(=O)Nc1ccc2c(c1)OCCO2 11543651 HOUUVIWXELPUGW-CYBMUJFWSA-N 458.544 2.813 0 40 JFAB CCn1c(SCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2N(C)C)nnc1-c1ccco1 12526580 STXUCEKCBBXOSJ-UHFFFAOYSA-N 478.600 2.605 0 40 JFAB NC(=O)c1c(NC(=O)CSc2nnc([C@@H]3COc4ccccc4O3)o2)sc2c1CCC2 12689654 MYSCBJROMMYUDY-ZDUSSCGKSA-N 458.521 2.962 0 40 JFAB C[C@H](Sc1nc(CN2CCOCC2)nc2ccccc12)C(=O)NCc1ccc2c(c1)OCO2 12750506 SXWWRDPRVRNASD-INIZCTEOSA-N 466.563 2.988 0 40 JFAB COc1c(Br)cc(Cl)cc1S(=O)(=O)NC[C@H](C(C)C)N1CCOCC1 12871020 HUEJRIAKEGRBKV-CQSZACIVSA-N 455.802 2.746 0 40 JFAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)Nc2cccc3cn[nH]c23)C(C)C)c1 12901678 HCFIAPUWQXOGTN-FQEVSTJZSA-N 471.583 2.987 0 40 JFAB CCN(CC)S(=O)(=O)c1cc(C(=O)N2Cc3ccccc3C[C@H]2C(=O)NC)ccc1Cl 13008797 ASYAXELNAAFQIZ-IBGZPJMESA-N 463.987 2.684 0 40 JFAB COCCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NCCC(C)C)c1cccc(OC)c1 13030365 SIIFIQOFIPBWJB-DEOSSOPVSA-N 467.570 2.819 0 40 JFAB C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)Nc1cccc(S(=O)(=O)N3CCCCC3)c1)C2=O 13096790 UDGFPNSNMXYXHZ-XDHUDOTRSA-N 490.626 2.937 0 40 JFAB COc1cc(C(=O)N2CCN(c3ccccc3Cl)CC2)ccc1OCC(=O)N1CCOCC1 15586419 CNZHINFJXLVSMV-UHFFFAOYSA-N 473.957 2.549 0 40 JFAB CCN1CCN(C(=O)c2cc(-c3ccc(OC)cc3)nc3c2c(C)nn3[C@H]2CCS(=O)(=O)C2)CC1 17288397 WMTMMPLSHHBIBO-IBGZPJMESA-N 497.621 2.553 0 40 JFAB C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)N[C@H](C)c3ccc(-n4cncn4)cc3)cc2)C[C@@H](C)O1 18158648 NOHWWTRXYZBJKL-KZNAEPCWSA-N 469.567 2.556 0 40 JFAB CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1ccccc1Cl 20042042 NNWXYOPZNRHMGC-UHFFFAOYSA-N 494.982 2.941 0 40 JFAB Cc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)S(C)(=O)=O 20236620 AGKGQYBOZPRERZ-UHFFFAOYSA-N 465.597 2.574 0 40 JFAB COc1ccc([C@@H](C)NC(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)cc1OC 20452678 ZAWYCPFYQNTAIP-OAHLLOKOSA-N 464.540 2.856 0 40 JFAB Cc1cc(C)c(C(=O)[C@@H](C)OC(=O)c2cc(S(N)(=O)=O)ccc2N2CCOCC2)cc1C 22177093 AMSCXLSMIAHCOF-QGZVFWFLSA-N 460.552 2.524 0 40 JFAB COc1ccc(OC)c([C@H]2CCCN2C(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c1 22804223 BKTHSUWZRWOOKR-JOCHJYFZSA-N 467.566 2.914 0 40 JFAB CSCC[C@@H](C(=O)Nc1ccc(N2CCN(C)CC2)cc1)N1C(=O)c2ccccc2C1=O 23134585 JPUDQSNZABNXSK-NRFANRHFSA-N 452.580 2.795 0 40 JFAB C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)Nc1ccc(C(=O)c3nccn3C)cc1)C2=O 24596939 DZVOTJWFSWYLRX-OWJWWREXSA-N 451.527 2.726 0 40 JFAB O=C(OCC(=O)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1)c1cc(Br)ccc1O 25018120 BROXGRNKQKJQNH-OAHLLOKOSA-N 468.325 2.532 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NS(=O)(=O)c1ccc(N2CCCC2=O)cc1 28808123 PORNPGVLCMCHAZ-UHFFFAOYSA-N 493.607 2.797 0 40 JFAB O=C(CN1CCN(Cn2nc(-c3ccccc3)oc2=O)CC1)Nc1ccc(OC(F)(F)F)cc1 30587311 CDXHLWYTYLWCLM-UHFFFAOYSA-N 477.443 2.616 0 40 JFAB CS(=O)(=O)NC[C@H]1CCCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1 32916593 IQCCPWUFXMRPSQ-SNVBAGLBSA-N 468.441 2.674 0 40 JFAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2ccc(I)cc2)cc1OC 33731188 IOEJJWXJVVQEQD-LLVKDONJSA-N 490.319 2.614 0 40 JFAB COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O 35829934 VWQFHLSYXDDIMQ-FLFXDLLNSA-N 465.893 2.558 0 40 JFAB CC(C)[C@@H](NC(=O)c1ccco1)C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1 36093600 SHXNLCPNRFIVHN-GOSISDBHSA-N 488.393 2.874 0 40 JFAB Cc1ccc(NC(=O)COc2ccc(Br)cc2[C@H]2CC(=O)N=C3NC=NN32)cc1 38201230 JKDRREYSVUQTIP-MRXNPFEDSA-N 456.300 2.951 0 40 JFAB Cc1ccc(C)c(N(CC(=O)NCc2ccccc2-n2ccnc2C)S(=O)(=O)N(C)C)c1 44839829 NBHXHYTWFWBOBO-UHFFFAOYSA-N 455.584 2.727 0 40 JFAB Cc1ccc(Cn2ncc3c(C(=O)N4CCC(N(C)S(C)(=O)=O)CC4)cc(C)nc32)cc1 48340859 SHGMRDDADGYYDD-UHFFFAOYSA-N 455.584 2.592 0 40 JFAB O=C(CN[C@@H](CN1CCOCC1)c1ccccc1)NCCN1C(=O)S/C(=C/c2ccccc2)C1=O 49568886 WKRZPIJMBRMODA-HFGSDPQMSA-N 494.617 2.502 0 40 JFAB C[C@H]1CN(c2ccc(CNC(=O)C3=NN(c4ccccc4)[C@H](C(=O)OC(C)(C)C)C3)cn2)CCO1 95349765 NQIZBUIHGQIORN-AVRDEDQJSA-N 479.581 2.900 0 40 JFAB CS(=O)(=O)c1ccc(-n2nnnc2COC(=O)[C@@H]2CCCN(c3nc4ccccc4s3)C2)cc1 95954555 CSMFOPVYIFFUIF-OAHLLOKOSA-N 498.590 2.635 0 40 JFAB COCCn1ccc2c(NC(=O)C[C@@H]3NC(=O)N(Cc4ccccc4OC)C3=O)cccc21 96221470 FJPDBCWWBMVMPB-IBGZPJMESA-N 450.495 2.746 0 40 JFAB biogenic CCOC(=O)/C=c1\s/c(=C/c2cccc(Cl)c2)c(=O)n1Cc1ccc(C(=O)OC)cc1 96794335 IVXWNNWDHZVVAI-JFUXKBHTSA-N 457.935 2.571 0 40 JFAB O=C(O)CN1C(=O)[C@H]2[C@@H]3C[C@@H]([C@H]2C1=O)[C@H]1Sc2[nH]c(=O)sc2[C@H](c2ccc(Cl)cc2)[C@H]31 102026516 FXXPMNMDMFDBKP-DLCVOAQBSA-N 476.963 2.648 0 40 JFAB C[C@@H](NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)c(Cl)c2)C1)c1ccccc1 138711897 SWRBLJYPKRDBDT-CJNGLKHVSA-N 478.332 2.907 0 40 JFAB CC(=O)NCCC[Sn](c1ccccc1)(c1ccccc1)c1ccccc1 195778105 ZEQVPUBIRCVWAJ-UHFFFAOYSA-N 450.170 2.683 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 223178081 NCKLUQMPQQKOMI-LJQANCHMSA-N 487.956 2.938 0 40 JFAB C[C@@H](CNC(=O)CN(c1ccc(I)cc1)S(C)(=O)=O)c1ccccc1 223773104 FCZWRLBSXTVWLX-AWEZNQCLSA-N 472.348 2.977 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 224160134 LWVUURNVDLJMSJ-NRFANRHFSA-N 463.575 2.844 0 40 JFAB Cc1ccc(NC(=O)COc2ccc3c(c2)CCCC3)cc1S(=O)(=O)N1CCN(C)CC1 224613765 NEJIZKHKZKGWEY-UHFFFAOYSA-N 457.596 2.827 0 40 JFAB COc1ccc(OC)c(N(CCCC(=O)NCCOc2ccc(F)cc2)S(C)(=O)=O)c1 224719629 BPAWGTIYPDWARL-UHFFFAOYSA-N 454.520 2.584 0 40 JFAB COc1ccc(F)cc1S(=O)(=O)N(C)CC(=O)NCCNc1ccnc2cc(Cl)ccc12 226069328 FIHABIHOFLRNLG-UHFFFAOYSA-N 480.949 2.885 0 40 JFAB COC(=O)[C@@H]1NC(c2ccccc2)(c2ccccc2)[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]21 230528482 QLGNKQPVFSIVOY-DNVJHFABSA-N 456.498 2.889 0 40 JFAB Cc1nc(CC(=O)N2CC[C@H](Oc3ccc(F)cc3)[C@@H](CC(=O)N3CCN(C)CC3)C2)cs1 257216463 CUPKRODKBAIJQI-AVRDEDQJSA-N 474.602 2.593 0 40 JFAB CN1CCN(C(=O)C[C@@]2(COc3ccc(F)cc3)CN(Cc3cnn(C4CCCC4)c3)CCO2)CC1 257234138 GSIJZHHVFNINEM-MHZLTWQESA-N 499.631 2.951 0 40 JFAB COCCC(=O)N1CCC[C@](COc2cccc(Cl)c2)(CC(=O)N2CCN(C)CC2)C1 257257265 KOVCNBTXQPYVMD-QHCPKHFHSA-N 451.995 2.528 0 40 JFAB COCCNC(=O)c1cc(S(=O)(=O)N2CCN(c3cc(Cl)ccc3C)CC2)ccc1C 408617336 CPLBGCXBNTZPPD-UHFFFAOYSA-N 466.003 2.844 0 40 JFAB CC(C)CNC(=O)c1ccccc1NC(=O)[C@H](C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 408704550 PMGCTWVVTVNVIP-INIZCTEOSA-N 475.567 2.637 0 40 JFAB Cc1nc(CNC(=O)c2cccc3c2CN(CCC(C)C)CC(=O)NCCCCCO3)no1 643571097 WPMDIURVFCOCQF-UHFFFAOYSA-N 457.575 2.835 0 40 JFAB CN(C)CC(=O)N1CCC2(CCCCc3ccccc3OCCN(C(=O)c3cnccn3)C2)CC1 643574127 CWXFHFCFPDLUMR-UHFFFAOYSA-N 479.625 2.895 0 40 JFAB O=C1COc2ccccc2CC=CC[C@H]2CN(C(=O)c3cccc(Cn4cncn4)c3)CC[C@H]2N1 2037818652 FAMMWLKELMICTL-BJKOFHAPSA-N 471.561 2.855 0 40 JFAB COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(OC)nc(OC)n3)cc2)c(OC)c1 846668 ARJOETYZCVXCCV-UHFFFAOYSA-N 474.495 2.564 0 40 JFAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)Nc1sccc1C(N)=O 2661009 KUEMFNGIVXBJMP-UHFFFAOYSA-N 457.533 2.859 0 40 JFAB CCc1ccccc1NC(=O)Cn1c(=O)n(CC(=O)NCCc2ccccc2)c(=O)c2ccccc21 2686564 UMIRWSGBYCBSIV-UHFFFAOYSA-N 484.556 2.723 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)N[C@H]3CCCc4ccccc43)CC2)cc1 4144059 JIJQBCLKUZDPIN-QHCPKHFHSA-N 469.607 2.802 0 40 JFAB CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1 4302125 SGDVVVVBUIMQNN-SFTDATJTSA-N 489.613 2.977 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccccc3Br)CC2)cc1 8718696 XBBIGVNSBSDPGM-UHFFFAOYSA-N 489.413 2.543 0 40 JFAB Cc1nn(C)c(C)c1/C=C/C(=O)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 8777416 FRWSLRPQPVWVTQ-MDZDMXLPSA-N 452.946 2.598 0 40 JFAB O=C(c1ccccc1)N1CCN(C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)CC1 8862029 WHLWLASECCJHIF-UHFFFAOYSA-N 455.580 2.850 0 40 JFAB CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 8877391 JNTQSSGVHLUIBL-LVGPNBEESA-N 464.643 2.883 0 40 JFAB biogenic CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2[C@H]2CCS(=O)(=O)C2)cc1OC 8917287 NNXRUERUXAYJEU-YCRPNKLZSA-N 469.515 2.933 0 40 JFAB O=C(c1ccccc1)N1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)CC1 9282835 GIOLEERCORYNAB-UHFFFAOYSA-N 461.971 2.723 0 40 JFAB COc1ccc(CN2C(SCC(=O)OCc3ccccc3)=N[C@@H]3CS(=O)(=O)C[C@H]32)cc1OC 9420239 WJEQNUJSXMASOI-RTBURBONSA-N 490.603 2.518 0 40 JFAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCN2C(=O)c3ccccc3C2=O)cc1 9635186 HIOMYJGRGIWUMF-UHFFFAOYSA-N 480.498 2.931 0 40 JFAB CN(C)Cc1ccccc1CNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 9917295 HGQSUYKRFCLYRW-UHFFFAOYSA-N 455.624 2.954 0 40 JFAB C[C@H]1CCCC[C@H]1NC(=O)[C@@H](C)OC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 10793068 IQEGSSYBEQOCCA-HDMKZQKVSA-N 472.991 2.601 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(Cc4ccccc4)o3)cc2)C[C@@H](C)O1 12354742 OGRXCIITVBEZLX-IYBDPMFKSA-N 456.524 2.711 0 40 JFAB CCOC(=O)C1=C(COC(=O)c2sc3nc(C)cc(C)c3c2-n2cccc2)NC(=O)NC1 12521499 IXAXNJNIQIUTNN-UHFFFAOYSA-N 454.508 2.991 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(CNC(=O)CN2CCC[C@H]2c2ccc3c(c2)OCCO3)cc1 12569359 ZYBQQBGNNMXGBS-QFIPXVFZSA-N 487.622 2.942 0 40 JFAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CN2CCN(C(=O)[C@@H]3CCCO3)CC2)cc1 12690216 YHYPEYRVEGNRMT-DQEYMECFSA-N 476.577 2.696 0 40 JFAB CCOc1ccc(NC(=O)c2cc(OC)c3c(c2)OCCO3)cc1S(=O)(=O)N1CCCC1 12700168 GKVBKFCCIWKEBA-UHFFFAOYSA-N 462.524 2.902 0 40 JFAB O=C(CN1CCN(S(=O)(=O)Cc2ccccc2)CC1)Nc1cccc(Br)c1 12894960 XNYMLOKIXOYQPI-UHFFFAOYSA-N 452.374 2.535 0 40 JFAB C[C@@H](C(=O)NCC1CCCCC1)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 12917314 LMNHJCGZFRLQHS-AWEZNQCLSA-N 478.478 2.902 0 40 JFAB CCN(CC(=O)Nc1c(F)cccc1F)C(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 13007111 PQRHVSWTPFGQSR-AWEZNQCLSA-N 459.449 2.576 0 40 JFAB O=C(NC[C@H](c1cccs1)N1CCCC1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 13069493 DVSBGSQVCKEQER-GOSISDBHSA-N 484.043 2.989 0 40 JFAB COc1ccc(C(=O)O[C@H](C)C(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)cc1S(=O)(=O)NC1CC1 13097925 TZGCDAOSRVOFHY-BASYENTBSA-N 452.573 2.622 0 40 JFAB Cc1cc(C)c(S(=O)(=O)NCCC(=O)Nc2ccc(S(=O)(=O)NC(C)C)cc2)c(C)c1 13101732 CVEABFUOUOHSAM-UHFFFAOYSA-N 467.613 2.606 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCN(c2nc(-c3cccnc3)nc3ccccc23)CC1 13128193 DSQRUPRZILQDQU-UHFFFAOYSA-N 450.524 2.808 0 40 JFAB CCOc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2ccc(Cl)cc2)cc1 13375860 FRSZTJJJTWRLKF-PMACEKPBSA-N 458.001 2.510 0 40 JFAB CC1(C)CS(=O)(=O)N(c2ccc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)cc2)C1=O 13733315 FQICXKFWEZTSBB-UHFFFAOYSA-N 498.026 2.554 0 40 JFAB O=C(c1ccc(Br)o1)N1CCN(c2ncnc3c2nnn3-c2ccc(F)cc2)CC1 15884001 LOKQVYDZEMVQSA-UHFFFAOYSA-N 472.278 2.668 0 40 JFAB C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)cc1 17245298 CKVAESUGDHXALW-CYBMUJFWSA-N 494.620 2.759 0 40 JFAB O=C1CN(C(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)c2ccccc2N1 20460473 HKIGVCQCADGIQQ-UHFFFAOYSA-N 492.395 2.976 0 40 JFAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)N1CCC[C@@H](c2nc3ccccc3o2)C1 21010610 WJUJDAYSKSRXFW-IAGOWNOFSA-N 478.596 2.569 0 40 JFAB CCOC(=O)c1sc(-c2ccc(Cl)cc2)cc1NC(=O)CN1CCN(CC(=O)OC)CC1 23257611 QXJVPAHJOOJTKM-UHFFFAOYSA-N 479.986 2.974 0 40 JFAB CN(C)S(=O)(=O)c1cccc(NC(=S)N(CCCN2CCOCC2)Cc2cccs2)c1 23994825 JLOQBDLACANNQO-UHFFFAOYSA-N 482.697 2.920 0 40 JFAB CC[C@@H](C)[C@H](NC(=O)c1ccccc1)C(=O)N1CCN(Cc2nc(N)c3ccccc3n2)CC1 24498270 RJUJTKJEIQUQRD-JPYJTQIMSA-N 460.582 2.701 0 40 JFAB CCOC(=O)c1cnn(-c2ccc(C(=O)Nc3ccc(C(=O)NCC(=O)OC)cc3)cc2)c1C 24575442 OXDDMZRQSCSRRS-UHFFFAOYSA-N 464.478 2.513 0 40 JFAB Cc1ccn2c(NC(=O)C3=NN([C@H]4CCS(=O)(=O)C4)C(=O)CC3)c(-c3ccc(F)cc3)nc2c1 24592308 DJVNPLIKSCVIHU-KRWDZBQOSA-N 483.525 2.553 0 40 JFAB COc1cccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc(F)c(F)c3F)n2C)c1 28211931 JKWJJUAGLJTZRQ-UHFFFAOYSA-N 465.457 2.902 0 40 JFAB O=C(NCCc1cccnc1)c1cc(I)cc(I)c1O 32753565 NJYHIFNKOFVFLF-UHFFFAOYSA-N 494.070 2.969 0 40 JFAB O=C(CNc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)Nc1cccc(C(F)(F)F)c1 33530275 IGKWOWFAGPLRRY-UHFFFAOYSA-N 461.437 2.916 0 40 JFAB COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)C[C@@H](O)[C@]3(O)C(C)(C)OC(=O)CC[C@]3(C)[C@@H]1C2 35455499 ZVTVYIVILDSYIK-UDQBGZTMSA-N 460.523 2.601 0 40 JFAB biogenic,in-vitro CCn1nc(C)c2c1c(=O)n(CCc1ccccc1)c(=O)n2CC(=O)Nc1cc(C)ccc1OC 64817619 YKMUPDBUMNQGLW-UHFFFAOYSA-N 475.549 2.886 0 40 JFAB Cc1cccc(C)c1NC(=O)CN1CCN(CC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)CC1 95956100 HELHMQCRZHRXDC-QHCPKHFHSA-N 492.620 2.994 0 40 JFAB CSCC[C@H](NC(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)C(=O)Nc1ccc(NC(C)=O)cc1 135631749 CNJJMBLXGCDBGS-UEXGIBASSA-N 497.621 2.696 0 40 JFAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NS(=O)(=O)Cc3ccc(F)cc3)cc2)n1 216339277 XYGFLMJCRBWSPU-UHFFFAOYSA-N 450.517 2.975 0 40 JFAB CCS(=O)(=O)N(CC(=O)Nc1nnc(-c2ccc(OC)cc2)s1)c1ccc2c(c1)OCO2 223614213 KCSIRTVJMRJDKU-UHFFFAOYSA-N 476.536 2.737 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 223786052 RAYYFMRXXFKIDP-HNNXBMFYSA-N 469.966 2.799 0 40 JFAB CS(=O)(=O)N(CC(=O)NCc1ccc(CN2CCOCC2)cc1)c1cccc(Cl)c1Cl 224550586 CKSYHWSORWCLPR-UHFFFAOYSA-N 486.421 2.908 0 40 JFAB O=C(NC[C@@H]1COc2ccccc2O1)C1CCN(S(=O)(=O)CCCc2ccccc2)CC1 225259364 HVHXJRVJQRIGEF-OAQYLSRUSA-N 458.580 2.617 0 40 JFAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCc1cccnc1)Cc1ccccc1F 225845343 WMVNOJAOCMWJKR-UHFFFAOYSA-N 470.526 2.551 0 40 JFAB O=C1CN(Cc2ccc(F)cc2)[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1 230085394 MAPYOUHJGYBUFS-QZTJIDSGSA-N 453.333 2.603 0 40 JFAB O=C1CN(Cc2ccccc2F)[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1 247324163 MVKYWHJXAWHUSD-MSOLQXFVSA-N 453.333 2.603 0 40 JFAB CCOC(=O)COc1ccc(NC(=O)[C@]23C[C@H]2CN(c2ccc(Cl)cc2)S3(=O)=O)cc1 260828776 DAGCPFXCCIJFAR-QKKBWIMNSA-N 464.927 2.829 0 40 JFAB Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)Nc1cccc(Br)c1 408627008 XGSDKVAYTNPYHE-UHFFFAOYSA-N 469.357 2.796 0 40 JFAB COc1ccc(Cl)cc1N(CC(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1)S(C)(=O)=O 408627691 OUNBFMCMPGYSRZ-INIZCTEOSA-N 495.985 2.662 0 40 JFAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)CCN2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1 408662844 NUATUSMCNPHPRV-FHQLIMNDSA-N 470.522 2.546 0 40 JFAB Cc1cccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 408667834 TUZVECKYZLIHGE-WBNGOHOVSA-N 458.514 2.895 0 40 JFAB Cc1cccc(NC(=O)CN2C(=O)N/C(=C\c3ccc(O)c(I)c3)C2=O)c1 408961685 DIIVYUBCAWDPMB-DHDCSXOGSA-N 477.258 2.837 0 40 JFAB CC[C@H](C)C(=O)Nc1cccc(CNC(=O)N2CCN(CC(=O)N3CCCC[C@H]3C)CC2)c1 506121360 YEHDASRHEZNNKC-VQTJNVASSA-N 457.619 2.899 0 40 JFAB COCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)Cn1cnc2cc(OC)c(OC)cc2c1=O 524729676 DICXGCKLBDKHNC-SIKLNZKXSA-N 486.613 2.543 0 40 JFAB biogenic Cc1ccc(C)c(OC[C@@]2(O)CN(CC3(O)CCN(c4cccc(F)c4)CC3)CC[C@@H]2O)c1C 585288267 ZTZRUQTXWMNSTE-IGKIAQTJSA-N 472.601 2.959 0 40 JFAB CN(CC(=O)N1CCO[C@]2(CCCCc3ccccc3OCCN(C)C2=O)C1)C(=O)OC(C)(C)C 643556841 QFIFIBHEOHICQQ-AREMUKBSSA-N 489.613 2.715 0 40 JFAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N2CCOCC2)C12CN(C(=O)c1ccc(F)cc1)C2 1549167483 PJGXHKQJEXZNIG-QFIPXVFZSA-N 465.525 2.527 0 40 JFAB CC(=O)c1ccc(S(=O)(=O)N(Cc2cc3cc(C)c(C)cc3[nH]c2=O)C[C@H]2COCCO2)cc1 1335252 HIQGLNCSRWWFAQ-QFIPXVFZSA-N 484.574 2.954 0 40 JFAB COCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2ccc(OC)c(OC)c2)C1=O 2155225 YGCIPLWABKQBDN-CPJSRVTESA-N 463.534 2.907 0 40 JFAB biogenic CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)OCC(=O)Nc1ccc(C(F)(F)F)cc1 2620667 FAYKHXWDUSKYCP-GOSISDBHSA-N 470.469 2.964 0 40 JFAB C[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3nn(C)cc3Br)c2C(N)=O)C1 2747179 XDVXDUVBTFBVLJ-SSDOTTSWSA-N 456.391 2.595 0 40 JFAB Cc1ccccc1NC(=O)COC(=O)[C@H]1CCCCN1S(=O)(=O)c1cccc2nsnc12 3240517 ANQIJYBWEITGJH-QGZVFWFLSA-N 474.564 2.725 0 40 JFAB O=C(c1ccc(OC(F)F)cc1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1 3333574 PPHGTLLABWVUOM-UHFFFAOYSA-N 450.385 2.852 0 40 JFAB CN(CC(=O)Nc1cccc2ccccc12)C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1 3406315 VHDCZEHWNAKRFG-UHFFFAOYSA-N 467.547 2.571 0 40 JFAB COc1ccc(CN(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCC2)c2ccco2)cc1 6973508 KDKFDKJNRDPAPS-FQEVSTJZSA-N 497.577 2.868 0 40 JFAB CCCCn1c(N)c(N(C(=O)CSc2nnc(-c3cccs3)[nH]2)C2CCCC2)c(=O)[nH]c1=O 8709062 KJRKSKIDUVSIPX-UHFFFAOYSA-N 489.627 2.833 0 40 JFAB COc1ccc(C(=O)NCCn2c(C)nc3ccccc32)cc1S(=O)(=O)NCCc1ccccn1 8897205 WKKFEWCSVCZGGE-UHFFFAOYSA-N 493.589 2.699 0 40 JFAB COc1ccc(C(=O)NC[C@H]2COc3ccccc3O2)cc1S(=O)(=O)N1CCCCCC1 9053663 RKCIDJAUXSFTKW-SFHVURJKSA-N 460.552 2.830 0 40 JFAB COC(=O)c1ccc(CNC(=O)c2cccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)c2)cc1 9224168 KLCMVIJKHJURFM-UHFFFAOYSA-N 482.514 2.975 0 40 JFAB O=C(CSc1nc(-c2ccc(Cl)cc2)n[nH]1)NC(=O)NC[C@@H]1COc2ccccc2O1 9349293 HTWMTJWJSJLROI-CQSZACIVSA-N 459.915 2.883 0 40 JFAB C[C@@H](Sc1nnc(-c2ccncc2)n1C)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F 9587888 SJCQWBHZNVVBNK-SNVBAGLBSA-N 450.446 2.530 0 40 JFAB O=c1c(Cl)c(N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)cnn1-c1ccccc1 9595623 CFYZAROWTUQCOI-UHFFFAOYSA-N 470.982 2.886 0 40 JFAB CCc1cc2c(=O)c(-c3nncn3-c3ccccc3)coc2cc1OCC(=O)NCCCC(=O)O 9616278 IMCZPOLGIQPOLN-UHFFFAOYSA-N 476.489 2.963 0 40 JFAB NS(=O)(=O)c1ccc(CCNC(=O)CN2CCc3sccc3[C@H]2c2ccccc2)cc1 9663427 HAPDWSKDAZXRBJ-HSZRJFAPSA-N 455.605 2.702 0 40 JFAB COCCn1c(C)cc(C2=NN=C(Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)SC2)c1C 9715874 BOCXAQMOJAWFRQ-UHFFFAOYSA-N 491.639 2.691 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)NCCc2ccc(F)cc2)cc1 9744855 LVQUUGNVKWPDMP-NRFANRHFSA-N 475.586 2.543 0 40 JFAB CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)c2ccc(CNC(=O)C(C)(C)C)s2)cc1 9762697 CIPRRNACQAIDQB-UHFFFAOYSA-N 466.581 2.700 0 40 JFAB CCOc1cc2c(cc1CNC(=O)c1ccc(NC(=O)CSc3nnnn3C)cc1)O[C@H](C)C2 9950312 QXOONDKEVOJXLC-CQSZACIVSA-N 482.566 2.593 0 40 JFAB COc1ccc(NC(SCC(=O)Nc2ccccc2F)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9973960 BXWZDOXXXMSSRZ-UHFFFAOYSA-N 472.498 2.880 0 40 JFAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C(N)=O)cc3)cc2)cc1 10077898 IKLHCWYCFUUSMB-UHFFFAOYSA-N 455.492 2.612 0 40 JFAB COc1ccc(/C=C/C(=O)OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)cc1 10727190 NGRJNKJWXMWWOU-RUDMXATFSA-N 494.953 2.565 0 40 JFAB O=C(NCC(F)(F)F)c1ccccc1NCC(=O)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 10940864 GTUBVKBOGFUKPC-MRXNPFEDSA-N 469.485 2.611 0 40 JFAB O=C(Cn1nc(-c2ccco2)c2sc(N3CCOCC3)nc2c1=O)Nc1ccc(F)cc1 11666296 SJEBGWXVOXJNTN-UHFFFAOYSA-N 455.471 2.727 0 40 JFAB Cc1ccc(SCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c(C)c1 11759098 AVIMQSILVHJTMQ-UHFFFAOYSA-N 462.593 2.700 0 40 JFAB C[C@@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)Nc3ccccc3Br)cc2)C1=O 11904098 JRSZKRNBCYXKBR-LLVKDONJSA-N 459.343 2.562 0 40 JFAB COc1cc(-c2nc(C)c(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)s2)cc(OC)c1OC 12409814 KUXWWSCSWNBGGF-UHFFFAOYSA-N 491.591 2.764 0 40 JFAB CN(C)c1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)cc1 12508057 FWNOORDRCSQEFF-UHFFFAOYSA-N 451.508 2.975 0 40 JFAB CN(CCCNS(=O)(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccccc1 12526784 SNWQFGRZVPQHJQ-UHFFFAOYSA-N 451.614 2.666 0 40 JFAB CN(C)[C@H](CNC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)c1ccco1 12552517 WAAZAMGCFAPASQ-LJQANCHMSA-N 471.535 2.884 0 40 JFAB COCCCN1C(=O)c2ccc(C(=O)O[C@@H](C)C(=O)N3c4ccccc4NC(=O)C3(C)C)cc2C1=O 12817674 BOUZAAXRVFVPHZ-HNNXBMFYSA-N 493.516 2.628 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3c(-c4ccccc4)noc3C)CC2)cc1 13062689 QHJMOFULEQAVSG-UHFFFAOYSA-N 483.546 2.648 0 40 JFAB Cc1ccc(N2N=C(C(=O)N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)CCC2=O)cc1Cl 14344295 SLSKUPAGZUJXCX-UHFFFAOYSA-N 492.960 2.803 0 40 JFAB CCOC(=O)c1c(C)[nH]c(C(=O)N2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)c1C 15566231 LQSYKHZQACCNDF-UHFFFAOYSA-N 483.956 2.970 0 40 JFAB CC(C)CC(=O)Nc1ccc(C(=O)COC(=O)[C@@H](C)NC2=NS(=O)(=O)c3ccccc32)cc1 16046051 BHCAPKXONXMVEA-OAHLLOKOSA-N 471.535 2.524 0 40 JFAB C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)N[C@H](c3ccccc3F)c3nccn3C)c2)C[C@@H](C)O1 18236736 BMVIJWGKSHZETB-DRSNIGMVSA-N 486.569 2.877 0 40 JFAB CCS(=O)(=O)c1ccc(N2CCC(N[C@@H]3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)cc1 19877376 IBZQDRLDPINSMG-OAQYLSRUSA-N 459.543 2.510 0 40 JFAB O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)N/N=C/c1ccc(C(=O)O)cc1 19952464 ZPDUZZNDTUIEGX-OEAKJJBVSA-N 482.474 2.639 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)O[C@@H](C)C(=O)c2c[nH]c3ccccc23)cc1 22690236 VMNCGCXLFRCWJG-AWEZNQCLSA-N 457.508 2.609 0 40 JFAB CC[C@H](C)N(CC(=O)Nc1cccc(C)c1C)C(=O)COC(=O)c1nn(C)c(=O)c2ccccc12 23524153 XLFZOBJFBSIBEZ-KRWDZBQOSA-N 478.549 2.973 0 40 JFAB CC(C)CN(C(=O)[C@H](C)Oc1ccc(Br)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 24023129 FIPJIPWAMDGSOX-AWEZNQCLSA-N 481.391 2.994 0 40 JFAB CSc1ccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1C(=O)N1CCOCC1 26117390 JNPZJHFOTDRFPP-UHFFFAOYSA-N 479.599 2.531 0 40 JFAB O=C(CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)/N=c1\sccn1Cc1ccccc1F 26385603 CHRJMSPUHAYQGK-IDSLFWRKSA-N 450.495 2.558 0 40 JFAB C[C@H](NS(=O)(=O)c1ccccc1C(F)(F)F)C(=O)NCc1ccc(Cn2ccnc2)cc1 28695488 IJPKWSGRNAVSKG-HNNXBMFYSA-N 466.485 2.933 0 40 JFAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@@H](C(=O)N2CCC(n3cccn3)CC2)C(C)C)c1 32937763 PXFRFBCFZMWFDW-JOCHJYFZSA-N 489.642 2.532 0 40 JFAB CCN1C(C)=C(C)S/C1=c1\s/c(=C2/C(=O)N(C)C(=S)N2c2ccccc2)n(CC)c1=O 33342819 ZWHMCOHCVRGUJA-ISPAOBMBSA-N 472.661 2.687 0 40 JFAB COCC(=O)N1CCN(c2oc(-c3ccc(C)cc3)nc2S(=O)(=O)c2ccc(F)cc2)CC1 40488381 FIVFSRQXZCAXIH-UHFFFAOYSA-N 473.526 2.917 0 40 JFAB Cc1nn(-c2ccc(C(=O)N3CCN(C(=O)c4cnccn4)CC3)cc2)c(C)c1Br 58182730 SSSUHLICPHLAOC-UHFFFAOYSA-N 469.343 2.640 0 40 JFAB C[C@H]1CCCCN1S(=O)(=O)c1ccc2c(cnc(=O)n2CC(=O)NCc2ccccc2Cl)c1 71772514 JVCBUOKTXVCXMO-INIZCTEOSA-N 488.997 2.929 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O 222915121 ZKQMPFJOKHEEHC-INIZCTEOSA-N 494.013 2.862 0 40 JFAB COc1ccc(CN(C(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)[C@H](C)C(=O)NC2CCCC2)cc1 224068554 PLXHTLUCWPQSRU-YSZBQJHXSA-N 481.593 2.812 0 40 JFAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 225187655 JETUCZPTWVYRCG-LJQANCHMSA-N 492.617 2.772 0 40 JFAB CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225447808 YGUHQEQPTMDARZ-BLKABHOGSA-N 453.583 2.702 0 40 JFAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C 225587677 PNDNXBXFDSMEIA-QGZVFWFLSA-N 496.580 2.520 0 40 JFAB C[C@@]12C=C[C@@]3(O1)[C@H](C(=O)N(C[C@@H]1CCCO1)[C@H]3C(=O)NC1CCCCC1)[C@H]2C(=O)Nc1ccccc1 245229943 IQXXIQQEQWOUFK-ZXGSZYPJSA-N 493.604 2.794 0 40 JFAB O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 257199231 XFWSZALVEWOUNG-DSNGTPCMSA-N 494.551 2.999 0 40 JFAB Nc1ncc(-c2ccc(Cl)cc2)c([C@H]2CCCCN2C(=O)CCN2C(=O)CCNC2=O)n1 257204710 AVYKKFRQIONLHO-QGZVFWFLSA-N 456.934 2.765 0 40 JFAB CCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(C(=O)OC)cc2)cc1 408663890 PJJFBVQLOXTSLF-UHFFFAOYSA-N 456.451 2.551 0 40 JFAB COc1cc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccncc4)c(=O)n32)ccc1O 408814919 GTWWHCJPDGIHDB-YMSBRDKKSA-N 498.564 2.983 0 40 JFAB COc1cc(CNC[C@]2(O)CCN(c3ccccn3)C2)ccc1OCCN1CCC(C)CC1 585273728 QNPSCZODGJLVSS-AREMUKBSSA-N 454.615 2.932 0 40 JFAB CC(=O)N1CCN(CC2(O)CCN(c3ccc(F)cc3)CC2)C[C@@](O)(COc2cc(C)cc(C)c2)C1 585288124 WXWLBHPXJGEPID-NDEPHWFRSA-N 499.627 2.748 0 40 JFAB C[C@]1(c2ccc(CNC(=O)N3CCC(c4nc(-c5ccccc5)no4)CC3)cc2)NC(=O)NC1=O 590983925 GPLAENJXIPPRQF-RUZDIDTESA-N 474.521 2.880 0 40 JFAB Cc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)N5CCN(C(=O)CN6C(=O)CCC6=O)CC5)(C4)C2)C3)cc1C 617119041 GKONSEXGTKMMRK-RGHCOQMCSA-N 491.632 2.961 0 40 JFAB CC(C)Oc1ccc(CNC(=O)Cn2nc3n(c2=O)C(=O)N(c2ccc(Cl)cc2)C3)cc1 1547200947 CRYXCGKLZYOHDQ-UHFFFAOYSA-N 455.902 2.790 0 40 JFAB O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)NCc1ccc2c(c1)OCO2 3316791 VTBYHISGCFHHMZ-UHFFFAOYSA-N 494.953 2.717 0 40 JFAB COc1ccc(/C=C/C(=O)NCc2ccccc2Cl)cc1S(=O)(=O)N1CCOCC1 3562277 UODHEMOZRHNBNZ-VQHVLOKHSA-N 450.944 2.699 0 40 JFAB COc1ccc(CCNC(=O)C(=O)NC[C@@H](c2cccs2)S(=O)(=O)c2ccccc2)cc1 8601269 BNMZIGVDEKIQAH-NRFANRHFSA-N 472.588 2.747 0 40 JFAB O=C(CCCn1c(=O)oc2ccccc21)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 8862030 QALKEWUXZRXMPO-UHFFFAOYSA-N 483.590 2.787 0 40 JFAB CC1CCN(S(=O)(=O)c2ccc(N3C[C@@H](C(=O)NCc4ccccc4)CC3=O)cc2)CC1 9095656 IXCFMFZJVBVKBT-FQEVSTJZSA-N 455.580 2.777 0 40 JFAB CN(C)C(=O)CSC1=N[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl 9411123 PSDTWRUCQBUBKT-DGCLKSJQSA-N 455.911 2.522 0 40 JFAB O=C1COc2ccc(C(=O)CSCCSCC(=O)c3ccc4c(c3)NC(=O)CO4)cc2N1 9443518 QZVANWZEYSRNBF-UHFFFAOYSA-N 472.544 2.880 0 40 JFAB COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3nc4ccccc4s3)[nH]c2=O)cc1 9518116 GKAIHKWKLPPDOS-UHFFFAOYSA-N 482.547 2.954 0 40 JFAB COc1ccc(CCNC(=O)c2ccc(C)c(NC3=N[C@H]4CS(=O)(=O)C[C@@H]4S3)c2)cc1OC 9860646 ULQFLJWRKYJVDP-RXVVDRJESA-N 489.619 2.665 0 40 JFAB COc1ccccc1CNC(=O)[C@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)C(=O)O 9973665 SBVUKBAALQBTPD-FGZHOGPDSA-N 477.469 2.847 0 40 JFAB CC(C)N(C(=O)Cn1cc(S(=O)(=O)CC(=O)N2C[C@@H](C)O[C@H](C)C2)c2ccccc21)C(C)C 10460933 KGAYNUOAAZXTDJ-RTBURBONSA-N 477.627 2.696 0 40 JFAB O=S(=O)(NC1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)c1cccs1 10680410 ZZPRRZMCLAAJJX-UHFFFAOYSA-N 454.517 2.899 0 40 JFAB O=C(CCNS(=O)(=O)c1ccc(Br)cc1)Nc1cccc(N2CCCC2=O)c1 11916277 WRWDBALMTKXMIE-UHFFFAOYSA-N 466.357 2.883 0 40 JFAB C[C@H](Oc1ccc2c3c(c(=O)oc2c1)CCCC3)C(=O)NCC(=O)N1CC[C@@]2(O)CCCC[C@H]2C1 12863203 KQQXTKGPLZUWRC-VFUKXHBFSA-N 482.577 2.709 0 40 JFAB biogenic COCCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc(OC)c(OC)c2)CC1 12912684 XTODVAXBCLWVQN-UHFFFAOYSA-N 476.595 2.780 0 40 JFAB CC(C)(C)NC(=O)COC(=O)CCCNS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1 13096572 LFVMIIPSQQDJLN-UHFFFAOYSA-N 458.886 2.875 0 40 JFAB CC[C@@H](C(=O)NC(C)(C)CC)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(C)cc1 13502930 CDIDAXINQONJDC-FQEVSTJZSA-N 463.600 2.979 0 40 JFAB O=C(NCC(=O)N1CCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1)c1ccccc1 15742454 WUJYETSSFFHOBP-UHFFFAOYSA-N 469.607 2.997 0 40 JFAB O=C1c2ccccc2-c2ccc(S(=O)(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc21 16524073 MXKKDLVDEKHUJG-UHFFFAOYSA-N 484.555 2.720 0 40 JFAB Cc1ccc(-c2cc(C(=O)NC[C@@H]3CCCO3)c3c(C)nn([C@H]4CCS(=O)(=O)C4)c3n2)cc1 17051366 IHLQTPZNRPZGIR-OALUTQOASA-N 468.579 2.984 0 40 JFAB CCN(CC(=O)NCc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(Br)cc1 20014661 FZCSVTTYWOIQNQ-UHFFFAOYSA-N 471.373 2.793 0 40 JFAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(NS(C)(=O)=O)c3C)cc2)n1 20459814 DQIUEPJBLWDHPS-UHFFFAOYSA-N 489.579 2.826 0 40 JFAB C[C@H](C(=O)OCc1csc(CC(=O)NCc2ccccc2)n1)N1C(=O)c2ccccc2C1=O 22525874 PUBDXAGWRSZMIT-OAHLLOKOSA-N 463.515 2.730 0 40 JFAB Cc1nc2sc([C@H](c3cccc(Br)c3)N3CCC(C(N)=O)CC3)c(O)n2n1 22627526 BBNDSXGWNVPPOE-AWEZNQCLSA-N 450.362 2.854 0 40 JFAB COc1ccc(NS(=O)(=O)c2cccc(NC(=O)[C@H](Cc3ccccc3)NC(N)=O)c2)cc1 22678409 CBCIJVHLLJUJFO-NRFANRHFSA-N 468.535 2.714 0 40 JFAB Cc1cccc(NC(=O)CSc2nc(=O)n(CCCN3CCOCC3)c3c2CCC3)c1C 22909043 LCHDHNAAOCVFHE-UHFFFAOYSA-N 456.612 2.802 0 40 JFAB Cc1cccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)c1 23956584 WAIKKGLUYWXYDJ-JOCHJYFZSA-N 464.591 2.793 0 40 JFAB Cc1c(C)c(C)c(S(=O)(=O)N2CCN(Cc3nc4ccccc4c(=O)[nH]3)CC2)c(C)c1C 24334015 OAUWJHHXSJXFOG-UHFFFAOYSA-N 454.596 2.972 0 40 JFAB O=C1CCC(C(=O)N2CCCC[C@@H]2c2nc3ccccc3s2)=NN1[C@H]1CCS(=O)(=O)C1 24384725 GGLNUIADUYTEJV-WMLDXEAASA-N 460.581 2.515 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc([C@H](C)NC(=O)CCn2cnc3ccccc3c2=O)cc1 32843205 BUWULTWIOPHBBH-KRWDZBQOSA-N 456.568 2.695 0 40 JFAB O=C(CCc1nnc2c3cc(-c4ccccc4)nn3ccn12)N1CCN(C(=O)c2ccco2)CC1 33262349 WGNNKOBOWZYTNN-UHFFFAOYSA-N 469.505 2.554 0 40 JFAB COc1ccc(S(=O)(=O)N(CC(=O)NC[C@H]2CCCO2)Cc2ccccc2)cc1Cl 33625288 ASAWDTYLQMKMSA-QGZVFWFLSA-N 452.960 2.835 0 40 JFAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CN2CCN(C(C)=O)CC2)cc1OC 36316715 SEXBHHPKUZKFSU-LJQANCHMSA-N 456.568 2.607 0 40 JFAB COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)[C@H]2CC(=O)N(c3ccc(OC)c(OC)c3)C2)c1C 40066853 YZLNJQWYQMSQPW-GJZGRUSLSA-N 472.494 2.603 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(Cn2ccnc2C)cc1 44882488 DUPHBQHJLVNNAG-UHFFFAOYSA-N 470.551 2.522 0 40 JFAB CN(CC(=O)N1CC[C@@H](Nc2ccccc2)C1)S(=O)(=O)c1ccc(Br)cc1 58282025 QDVSRZSRCVSNTO-QGZVFWFLSA-N 452.374 2.783 0 40 JFAB CN(CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)Cc1cccc(C(N)=O)c1 65566363 ICCBRWCKWOAUAG-UHFFFAOYSA-N 450.461 2.711 0 40 JFAB COc1ccc(/C=C2/N=C(SCC(=O)N3CCNC3=O)N(Cc3ccccc3)C2=O)cc1 96893551 KRKMTBYFSURVRG-CPNJWEJPSA-N 450.520 2.720 0 40 JFAB Cc1cc(C(=O)CSc2nc(=O)cc(O)n2C2CCCC2)c(C)n1[C@H]1CCS(=O)(=O)C1 102689824 JWJJVDJLAQKGRV-INIZCTEOSA-N 465.597 2.817 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 223120619 CFOGZWBTTIWRIT-HXUWFJFHSA-N 466.003 2.968 0 40 JFAB CC(C)CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 224493352 LWORKXNIUIHEFM-FQEVSTJZSA-N 459.612 2.685 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)NCc1ccccc1CN1CCCCC1 224842599 SSZITMJSTJUQIC-UHFFFAOYSA-N 484.666 2.847 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O 224858795 JEJOTDMAZGQZCV-SFHVURJKSA-N 493.601 2.934 0 40 JFAB CN1C(=O)N(CC(=O)N2CCC[C@@H]2c2nc(Cc3ccc(F)cc3)n[nH]2)C(=O)C12CCCCC2 257232479 GLARJXUXCHBQQW-GOSISDBHSA-N 468.533 2.795 0 40 JFAB COc1ccc(-c2nccc([C@@H]3CCCN3C(=O)[C@@]3(C)CCCN(S(C)(=O)=O)C3)n2)cc1 257252842 JWHIVOPQWMOYJK-REWPJTCUSA-N 458.584 2.877 0 40 JFAB COC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3ccccc3)c(I)c2)C1=O 408549475 UFWOREMSZNNBOP-MHWRWJLKSA-N 492.269 2.936 0 40 JFAB CCOc1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 408661323 MJWBNQVMPQVUEU-DWBCCHGXSA-N 488.540 2.985 0 40 JFAB Cc1cc(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(C)cc1Br 408667504 UGTCSJXBXBKSFY-JCNUMZABSA-N 475.339 2.743 0 40 JFAB CCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)NCCc3ccccc3)n2C)cc1 409156309 NSJNGEZWQCQMBE-GOSISDBHSA-N 481.622 2.912 0 40 JFAB CSc1cccc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3OCC(N)=O)C2=O)c1 409169463 PVOIPQLEUTUKJW-RQZCQDPDSA-N 457.533 2.948 0 40 JFAB O=C(COCC(=O)N1CCO[C@@H](c2ccc(F)c(F)c2)C1)N1CCO[C@@H](c2ccc(F)c(F)c2)C1 517938878 CKABDRCWXALJSR-FGZHOGPDSA-N 496.457 2.760 0 40 JFAB COC(=O)c1sc(S(=O)(=O)Nc2ccc(C(=O)N3CCCC3)cc2)c(C(=O)OC)c1C 602072806 JEZHIMHIPFHOEC-UHFFFAOYSA-N 466.537 2.667 0 40 JFAB Cc1n[nH]c(C)c1CCC(=O)N1CCCCNC(=O)c2cc(Cl)ccc2OC[C@@H](C)NC(=O)C1 643559580 YTTKJJSWGOUWCN-OAHLLOKOSA-N 490.004 2.548 0 40 JFAB CS(=O)(=O)NCc1ccc(NC(=O)N[C@@H]2CCCN(c3ccccc3Cl)C2=O)cc1 1669328310 XFVOODIVSSNWTR-QGZVFWFLSA-N 450.948 2.706 0 40 JFAB O=S(=O)(c1ccc(N(C(F)F)S(=O)(=O)c2ccc(Cl)cc2)cc1)N1CCOCC1 950022 UHQREOIPSNNNRO-UHFFFAOYSA-N 466.915 2.779 0 40 JFAB COc1ccc2cc([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCc4ccccc43)c(=O)[nH]c2c1 1224856 VKBLGFUVFAIWBN-WMZHIEFXSA-N 458.522 2.854 0 40 JFAB COc1cccc(C(=O)N2CCC(c3nc(=O)c4nnn(Cc5ccc(F)cc5)c4[nH]3)CC2)c1 1324848 YTIFRBDDYAHDIU-UHFFFAOYSA-N 462.485 2.730 0 40 JFAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccccc1)Cc1nnnn1C[C@@H]1CCCO1)OCCO3 1373811 WRZXTXLVOVTGIK-NRFANRHFSA-N 488.548 2.667 0 40 JFAB CCOC(=O)c1c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2OC)sc(C)c1C 1471288 VPBCYNLFRNRQFA-UHFFFAOYSA-N 482.580 2.823 0 40 JFAB NS(=O)(=O)c1ccc(NC(=S)NC(=O)COc2ccc(Br)cc2Cl)cc1 2135913 VLJCHYKXIQVENS-UHFFFAOYSA-N 478.777 2.642 0 40 JFAB O=S(=O)(c1cccc(-c2nc3c4c5c(sc4ncn3n2)CCCC5)c1)N1CCOCC1 3207497 RZJKKDDTXOWBQC-UHFFFAOYSA-N 455.565 2.906 0 40 JFAB C[C@H](NS(=O)(=O)c1cccc2nsnc12)C(=O)OCC(=O)Nc1ccc(C(C)(C)C)cc1 3299171 PWOIAMPNHOWHKY-ZDUSSCGKSA-N 476.580 2.838 0 40 JFAB COc1ccc(-c2ccc3c(c2)C(=O)N2C[C@@H](NC(=O)c4cccn4C)C[C@H]2C(=O)N3)c(OC)c1 8297793 ZIYSBMNUDKGDKT-AOMKIAJQSA-N 474.517 2.675 0 40 JFAB biogenic,in-vitro CC[C@@H](C)c1ccc(NC(=O)c2cccc(S(=O)(=O)N[C@@H]3CCS(=O)(=O)C3)c2)cc1 8852187 VUUUYOIXVLPEPQ-DNVCBOLYSA-N 450.582 2.918 0 40 JFAB NC(=O)Cn1c(CSc2nnc(-c3ccccc3F)n2C2CC2)nc2ccccc2c1=O 9584584 BMFZPJODQKWMMZ-UHFFFAOYSA-N 450.499 2.907 0 40 JFAB O=C(Nc1ccc2nc(N3CCOCC3)sc2c1)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 9593774 JGVZXBXJGUUGEQ-HNNXBMFYSA-N 480.546 2.896 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3nc(Cl)ccc3Cl)CC2)c(C)c1 9645371 LZBVGIMNPJEABW-UHFFFAOYSA-N 486.377 2.695 0 40 JFAB Cc1cc(Br)ccc1NC(=O)CNC(=O)COc1ccc(Cl)cc1C(N)=O 9728142 ZCKHCXJNWHOXKC-UHFFFAOYSA-N 454.708 2.644 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cc(Cl)ccc1-n1cncn1 9782064 ODUXUOSSRCAYLH-UHFFFAOYSA-N 461.931 2.502 0 40 JFAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCCN3CCCCC3)Oc3ccccc32)cc1 10279191 YZRBBXAGCXTTFS-QHCPKHFHSA-N 457.596 2.944 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(C(=O)NCCc3ccc(Br)s3)CC2)cc1 10360136 RPDDXKYTIOXNNK-UHFFFAOYSA-N 488.429 2.778 0 40 JFAB Cc1ccc(-n2nnc3c(N4CCN(C(=O)COc5ccc(Cl)cc5)CC4)ncnc32)cc1 11665816 PTWGMKDPWMTPND-UHFFFAOYSA-N 463.929 2.900 0 40 JFAB COc1cccc([C@@H](NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c2nccn2C)c1 12629186 KWJJQIWYOVJSRF-JOCHJYFZSA-N 468.579 2.735 0 40 JFAB CC(=O)NC1=NN(C(C)=O)[C@@]2(S1)C(=O)N(CCOc1ccc(Cl)cc1)c1ccccc12 12776330 WICXJPUIMZERIK-NRFANRHFSA-N 458.927 2.921 0 40 JFAB C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)Nc1cccc(S(=O)(=O)N3CCCCC3)c1)C2=O 13096789 UDGFPNSNMXYXHZ-OSPHWJPCSA-N 490.626 2.937 0 40 JFAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 13127690 NRXKFVGACBTCSS-UHFFFAOYSA-N 485.585 2.963 0 40 JFAB CCCCN1C(=O)[C@@H]2[C@@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C1=O 13574864 CKRIEFAYLRVQTK-FLFXDLLNSA-N 453.926 2.809 0 40 JFAB COc1ccc([C@@H](CNC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)N2CCCC2)cc1 14068658 NLMOYRPXHRSKMS-XMMPIXPASA-N 487.622 2.591 0 40 JFAB C[C@@H](OC(=O)c1ccc(CCNS(C)(=O)=O)s1)C(=O)Nc1ccc(Br)cc1F 14242503 XLCOPVCBEVUSJF-SNVBAGLBSA-N 493.376 2.925 0 40 JFAB CCOc1ccc(S(=O)(=O)NCCC(=O)Nc2ccc(I)cc2)cc1 15502046 FKZQLASZZUVJHR-UHFFFAOYSA-N 474.320 2.997 0 40 JFAB O=C([C@@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1)N1CCN(c2ccccn2)CC1 18240641 TZFPIZAJDVZTHV-QFIPXVFZSA-N 450.564 2.737 0 40 JFAB COC(=O)c1cc2c(=O)n(-c3ccc(S(=O)(=O)Nc4nccs4)cc3)ccc2nc1C 19821652 IKVRYAUPBGIOJP-UHFFFAOYSA-N 456.505 2.738 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@@H](C)c3ccc(OC)c(OC)c3)C2)cc1 20107044 DOMDTBHKVDNODW-WMZOPIPTSA-N 462.568 2.991 0 40 JFAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)N1CCC[C@@H](c2nc3ccccc3o2)C1 21010612 WJUJDAYSKSRXFW-SJORKVTESA-N 478.596 2.569 0 40 JFAB NC(=O)[C@H]1CCCCN1C(=O)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 22787182 JQUFKUPCMLSJDL-JOCHJYFZSA-N 456.537 2.538 0 40 JFAB COc1ccc(NS(=O)(=O)c2cc(C(=O)NCCNC(=O)c3ccco3)ccc2Cl)cc1 22901748 WQQJZIIQLBONIL-UHFFFAOYSA-N 477.926 2.902 0 40 JFAB Cc1cc(N2CCN(C(=O)CN3C(=O)N[C@](C)(CCc4ccccc4)C3=O)CC2)nc(C(C)C)n1 24751148 JDZHEPBOQRCGKJ-AREMUKBSSA-N 478.597 2.500 0 40 JFAB COC(=O)c1n[nH]c2ccc(NC(=O)c3cc(S(=O)(=O)NC4CC4)ccc3Br)cc12 24756704 RDJTZBVWFDZZRY-UHFFFAOYSA-N 493.339 2.805 0 40 JFAB O=C(NCc1ccccc1CN1CCCC1=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 25009397 ZKHQURWUHRRIFD-OAQYLSRUSA-N 455.580 2.526 0 40 JFAB O=C(COC(=O)COc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 25356658 HTINERUNNHXZMD-UHFFFAOYSA-N 452.916 2.685 0 40 JFAB CC(C)c1ccccc1NS(=O)(=O)c1cccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)c1 31772924 OBCAKJRARKLBBF-QGZVFWFLSA-N 457.595 2.572 0 40 JFAB COc1ccccc1OCCNC(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCC3)=NC2=O)cc1 32735829 HRVVVWAQELUNTA-NRFANRHFSA-N 496.589 2.926 0 40 JFAB C[C@H]1CCCN(c2nccn3c(=O)n(CC(=O)Nc4ccc(Br)cc4F)nc23)C1 33309999 FUNQWPDSBUOOSI-LBPRGKRZSA-N 463.311 2.668 0 40 JFAB O=C(CN1CCC2(CC1)N=C(c1ccc(Br)cc1)C(=O)N2)Nc1ccccc1F 35430725 PIADIJNUGLAOAK-UHFFFAOYSA-N 459.319 2.938 0 40 JFAB COc1ccc(CN2CCN(Cn3nc(-c4cccs4)ccc3=O)CC2)c(OC)c1OC 79481586 CIQAGNBXTNFLRL-UHFFFAOYSA-N 456.568 2.773 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccc(-n4ccnc4)cc3)C2)cc1 115995448 HPSPRRQSBVNGMY-LJQANCHMSA-N 454.552 2.598 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 222913090 ASRJSYNNDJRNSO-HNNXBMFYSA-N 469.966 2.799 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O 222984252 WFFGPMHNWHNRMS-FQEVSTJZSA-N 475.611 2.631 0 40 JFAB O=C(NCCOc1ccccc1Cl)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 224105496 ROALFOGZUNGBQP-UHFFFAOYSA-N 459.351 2.823 0 40 JFAB CCS(=O)(=O)N(CC(=O)NCCOc1ccc(C)c(Cl)c1)c1ccc2c(c1)OCCO2 224151217 XLPUXMMXWJYQFC-UHFFFAOYSA-N 468.959 2.771 0 40 JFAB CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 225439377 NSBMDYQOPDFFKU-QFIPXVFZSA-N 477.602 2.968 0 40 JFAB CC(C)(C)N1C(=O)[C@@H]2[C@H]([C@H](O)c3ccc(Cl)cc3)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 248206666 BFNZVVRVIRCIOX-UDLDYJPUSA-N 453.926 2.593 0 40 JFAB O=C(c1ccc(-n2cccn2)nc1)N1CCN(Cc2ccccc2)C[C@H](Cc2cnccn2)C1 257297054 RFOXNNZNHOGHEB-QFIPXVFZSA-N 453.550 2.874 0 40 JFAB CC(=O)N[C@@]12CN(C(=O)c3ccccc3Cn3cccn3)CC[C@@H]1[C@@H](c1ccccc1)N(C)C2 257312421 UNWKGWHENXHLLE-SLQPCKNISA-N 457.578 2.955 0 40 JFAB COc1ccc(N(CCCC(=O)NC[C@H]2COc3ccccc3O2)S(C)(=O)=O)cc1Cl 260895301 HREMVUPKAVCKAD-INIZCTEOSA-N 468.959 2.851 0 40 JFAB COc1ccc(S(=O)(=O)N(CC(=O)N2CC(=O)Nc3ccccc32)c2ccccc2OC)cc1 408615989 DREZACABZCNZRT-UHFFFAOYSA-N 481.530 2.884 0 40 JFAB CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cccc(OC)c4)c(=O)n32)cc1OCC 408933187 IFNYWRNKSWSRMH-UWYGHVLSSA-N 494.569 2.824 0 40 JFAB CCOC(=O)C1CCN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC)cc2)CC1 409006089 LUNHNGASIWWTMR-UHFFFAOYSA-N 474.579 2.688 0 40 JFAB COC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(C)cc3)n2C)cc1 409350304 XTNDMADFOQBGPO-UHFFFAOYSA-N 453.524 2.571 0 40 JFAB COc1ccc(NC(SCC(=O)Nc2ccc(F)cc2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 409379093 VJBSNCSBHKHIKH-UHFFFAOYSA-N 472.498 2.880 0 40 JFAB Cc1nc(NC(=O)CN2CCO[C@]3(CCCCc4ccccc4OCCNC3=O)C2)sc1C 643554447 JAPBRRICFWOLNK-XMMPIXPASA-N 472.611 2.691 0 40 JFAB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)N3CCC(C(N)=O)CC3)n2)cc1OC 919926 VMYDGKAMLLISNO-UHFFFAOYSA-N 484.500 2.996 0 40 JFAB COc1nccnc1NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccc(F)c2)cc1 6088718 GMDJYMOHKZZJNE-UHFFFAOYSA-N 461.500 2.552 0 40 JFAB CCn1c(Cn2nnc(-c3ccccc3)n2)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1 6878353 ZHVVDSUQWRDMFE-UHFFFAOYSA-N 478.538 2.517 0 40 JFAB COc1ccc(Cl)cc1NC(=O)Cn1c(=O)n(Cc2cccs2)c(=O)c2cccnc21 8604751 ADPCLXSDTGUTDS-UHFFFAOYSA-N 456.911 2.969 0 40 JFAB aggregator O=C(NCCc1c[nH]c2ccccc12)[C@@H]1[C@@H]2C=C[C@@]3(CN(Cc4ccc5c(c4)OCO5)C(=O)[C@@H]13)O2 8878546 UTEXEVRNNFJJAJ-WDGUNVFXSA-N 471.513 2.538 0 40 JFAB CCCn1c(N)c(C(=O)CSc2nc3ccccc3n2-c2ccc(OC)cc2)c(=O)[nH]c1=O 9130049 OGUSPGRRIZIHCB-UHFFFAOYSA-N 465.535 2.851 0 40 JFAB O=C(NCc1ccc(C(=O)N2CCCCC2)cc1)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 9388257 YWIWOVHYNDFZDN-JOCHJYFZSA-N 473.570 2.921 0 40 JFAB CC(=O)[C@@H](Cc1ccccc1)NC(=O)COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12 9391183 HSYNBLAREPDWMY-HSZRJFAPSA-N 469.497 2.859 0 40 JFAB COCCn1cnc2c1c(=O)n(CC(=O)Nc1ccc(C(C)C)cc1)c(=O)n2Cc1ccccc1 9439126 DOKPTZRRRMLVSA-UHFFFAOYSA-N 475.549 2.817 0 40 JFAB CCOC(=O)[C@@H](NC(=O)c1nn(C)c(=O)c2ccccc12)c1c(C)nn(-c2ccccc2)c1C 9480713 PHWMDSVXAOWZHP-QFIPXVFZSA-N 459.506 2.770 0 40 JFAB CC(C)c1ccc([C@]2(C)NC(=O)N(CC(=O)c3ccc(N(C)S(C)(=O)=O)cc3)C2=O)cc1 9495930 ITAIDJPFMDWPIB-QHCPKHFHSA-N 457.552 2.856 0 40 JFAB O=C(c1ccccc1NS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCCCC1 9516466 QFIAWERGTVDZPU-UHFFFAOYSA-N 477.608 2.898 0 40 JFAB O=C(c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1)N1CCN(c2ccc(O)cc2)CC1 9549303 CUVBFKTXQDJGHN-UHFFFAOYSA-N 481.530 2.884 0 40 JFAB O=C(Cc1ccc(N2CCCC2=O)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 9665856 ALWANHPTNAKRNI-UHFFFAOYSA-N 468.000 2.604 0 40 JFAB CCOC(=O)NC(=O)CSc1nnc(NC(=O)CSc2nc3ccc(OC)cc3[nH]2)s1 9667848 BGIDTMZOXWKYRX-UHFFFAOYSA-N 482.569 2.519 0 40 JFAB COc1ccc(OC)c2sc(N(CCN(C)C)C(=O)CS(=O)(=O)c3ccccc3)nc12 9707981 DRZSFGMDGSQOPV-UHFFFAOYSA-N 463.581 2.682 0 40 JFAB C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nnc(C3CC3)n2Cc2ccccc2)C1=O 9872648 OQZHVMSQWSDKGK-DEOSSOPVSA-N 476.562 2.794 0 40 JFAB CC(=O)c1ccc(N2CCN(C(=O)c3ccc(=O)n(CCOc4ccccc4)n3)CC2)c(F)c1 11008764 OMFZCACDIICMJY-UHFFFAOYSA-N 464.497 2.626 0 40 JFAB Cn1cc(C(=O)N2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 11666190 VQRSHFQQXSRIBA-UHFFFAOYSA-N 489.963 2.856 0 40 JFAB CC(C)[C@@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)N1CCN(c2ccccc2)CC1 12527197 BMHACLDGEXXJPE-JOCHJYFZSA-N 457.958 2.986 0 40 JFAB COc1ccc(NC(=O)NC(=O)CSc2nnc(N3CCOCC3)n2Cc2ccccc2)cc1 12784886 HADMVAPAIXKDKH-UHFFFAOYSA-N 482.566 2.612 0 40 JFAB C[C@@H](C(=O)N1CCc2ccccc21)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 12795481 ULLVOIKDZRJLDP-AWEZNQCLSA-N 484.441 2.795 0 40 JFAB CCCCn1c(N)c(N(C(=O)CSc2nnc(-c3ccco3)o2)C2CCCC2)c(=O)[nH]c1=O 13118023 AXCWSSRORZOWAG-UHFFFAOYSA-N 474.543 2.630 0 40 JFAB COCCn1nnnc1[C@@H](C(C)C)N(Cc1ccco1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 13498816 SJHMUAFOOCZKPX-HSZRJFAPSA-N 494.552 2.925 0 40 JFAB O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)N[C@H]1CCc2ccccc21 14014117 UQHOHQKGDBDRAQ-NRFANRHFSA-N 475.998 2.757 0 40 JFAB CC[C@@]1(C)NC(=O)N(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)C1=O 14071023 BVTUUSODBLIACG-OAQYLSRUSA-N 453.528 2.605 0 40 JFAB C[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)[C@H]3CC(=O)Nc4cc(F)ccc43)cc2)C[C@@H](C)O1 14341141 IHIUKYOQRPWCGF-LPMFXHHGSA-N 461.515 2.688 0 40 JFAB CCn1c(CSc2nnc(-c3cccnc3)n2C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 15278200 AMHVMXOTWGOVQL-UHFFFAOYSA-N 499.622 2.560 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc(Nc4ccc(C)cc4)nn3)CC2)cc1 15882296 QWEMFXHTNWZFSQ-UHFFFAOYSA-N 466.567 2.998 0 40 JFAB Cc1ccc2c(CC(=O)N(C)CC(=O)N(CC(C)C)c3c(N)n(CC(C)C)c(=O)[nH]c3=O)coc2c1 16013859 LVAPKXRMZKVHHL-UHFFFAOYSA-N 497.596 2.520 0 40 JFAB CCCCn1nnnc1COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCC1 19298204 MPIGYZOOOPPZQW-UHFFFAOYSA-N 476.603 2.605 0 40 JFAB C[C@H](C(=O)Nc1nc(-c2ccc3c(c2)N(C)C(=O)CO3)cs1)N1C(=O)c2ccccc2C1=O 19796430 ZGPUJXSAFHYECY-GFCCVEGCSA-N 462.487 2.789 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1 19868785 ZTCUIAAJDVTJQH-KRWDZBQOSA-N 497.664 2.962 0 40 JFAB COc1ccc([C@H](CNC(=O)CCNS(=O)(=O)c2ccc(C(C)=O)cc2)N2CCCC2)cc1 21911873 UBINYGOOMBZCMD-QHCPKHFHSA-N 473.595 2.520 0 40 JFAB CCc1ccc(N2C[C@@H](C(=O)O[C@H](C)C(=O)NCC(=O)Nc3ccc(F)c(F)c3F)CC2=O)cc1 23868654 UPKYGWRXDVRIFG-HIFRSBDPSA-N 491.466 2.706 0 40 JFAB C[C@@H](Nc1ccc(OC(F)F)c(Cc2ccccc2)c1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O 28625950 ZLJATWLVOIBZNE-CYBMUJFWSA-N 458.465 2.542 0 40 JFAB Cc1cc(I)ccc1NC(=O)[C@H]1CN(S(C)(=O)=O)c2ccccc2O1 30754917 SUDGTKLGDPCFFL-MRXNPFEDSA-N 472.304 2.765 0 40 JFAB COc1ccc(CNC(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)cc1OC 30868457 OURZPYKVVYPJEJ-UHFFFAOYSA-N 498.557 2.987 0 40 JFAB COc1cc2ncn(CCC(=O)N3CCN(c4ccc(C)cc4C)CC3)c(=O)c2cc1OC 32105645 SYYNKVLQSVOTOK-UHFFFAOYSA-N 450.539 2.769 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCN3CCc4ccccc4C3)CC2)cc1 32399563 LXJGWBTVUZQLBI-UHFFFAOYSA-N 455.624 2.960 0 40 JFAB CSCC[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N1CCC[C@H](C(F)(F)F)C1 32721300 JNXGPOZNLZANGK-ZFWWWQNUSA-N 482.546 2.659 0 40 JFAB COc1ccc(C(=O)N[C@H](CO)c2nnc(SCC(=O)Nc3cc(C)ccc3C)n2C)cc1 33762249 XXQSWPSGFNBJMW-LJQANCHMSA-N 469.567 2.635 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(C(C)C)nc4onc(C)c34)CC2)cc1 36353151 SPXCXTDIWFIOBQ-UHFFFAOYSA-N 458.540 2.810 0 40 JFAB Cc1cccc(-c2nn3c(=O)cc(CN4CCN(S(=O)(=O)c5ccc(F)cc5)CC4)nc3s2)c1 41077550 KDHYOGZGLSRHPS-UHFFFAOYSA-N 499.593 2.772 0 40 JFAB Cc1ccccc1Cn1c(CN2CCN(c3cccc(Cl)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C 62294609 LDKUATZPRCNOKC-UHFFFAOYSA-N 478.984 2.756 0 40 JFAB O=C(Cc1ccc(-n2c(=O)[nH]c3ccsc3c2=O)cc1)N1CCN(c2ccc(F)cc2)CC1 64678953 FAATXSFMAVEDIS-UHFFFAOYSA-N 464.522 2.771 0 40 JFAB O=C(C[C@@H](Cn1cnnn1)c1ccc(Cl)cc1)N1CCC(c2nnc3ccccn23)CC1 95476572 XDNJMASBSSEQPN-SFHVURJKSA-N 450.934 2.949 0 40 JFAB COc1ccc(CN(C)C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)c(OC)c3)C2)cc1 222570818 VKQCJQXTORFXBY-SFHVURJKSA-N 462.568 2.772 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)N[C@H]1CCCc2ccccc21 223173280 SXUBFQYFFIUBLP-QFIPXVFZSA-N 458.580 2.843 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 223173370 DOKYAIVYXWRDFV-SFHVURJKSA-N 482.002 2.668 0 40 JFAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 223483003 YKDLJSREVIKSGG-LJQANCHMSA-N 475.611 2.795 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 223562663 JGOFLGITXREJGZ-HXUWFJFHSA-N 459.612 2.931 0 40 JFAB COC(=O)CSc1nnc(NC(=O)CN(c2ccc(C(C)(C)C)cc2)S(C)(=O)=O)s1 223724372 RBIGXPMOFQODFV-UHFFFAOYSA-N 472.614 2.505 0 40 JFAB COC(=O)c1ccc(OC)c(NC(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)c1 223753523 XGSOVSHAGLPTJM-UHFFFAOYSA-N 456.467 2.945 0 40 JFAB COc1ccc(N(CCCC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)cc1 223883398 URMDFPUXKGFTLY-INIZCTEOSA-N 468.597 2.522 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 224574268 UGHXMXJRYAMQQW-QHCPKHFHSA-N 489.638 2.967 0 40 JFAB Cc1ccc(CN(CC(=O)NCc2nc(-c3cccc(Br)c3)no2)S(C)(=O)=O)cc1 224911130 OPZSJIPHFLUXIW-UHFFFAOYSA-N 493.383 2.886 0 40 JFAB CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O 225058003 COUYPAKIEARBNI-IBGZPJMESA-N 487.622 2.641 0 40 JFAB CC1=NN(c2ccccc2)C(=O)[C@H]1[C@@]1([C@H]2C(=O)N(C)N=C2C)C(=O)N(c2ccccc2)N=C1C 248057101 SNRURDVXAXBPNU-TYBLODHISA-N 456.506 2.899 0 40 JFAB CCOc1ccccc1N(CC(=O)N(Cc1cccc(C)c1)[C@H](CC)C(=O)NC)S(C)(=O)=O 260863249 YKTRTSWCBRMDOY-HXUWFJFHSA-N 475.611 2.713 0 40 JFAB O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1Cl)NC[C@H]1CCCO1 408636262 MZEPLBBVYWCKPN-GOSISDBHSA-N 464.971 2.761 0 40 JFAB CCOC(=O)COc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc1OC 409142587 KZHPBNHGICVKIG-WLRTZDKTSA-N 474.285 2.521 0 40 JFAB C[C@H]1COc2ccccc2CCCCC2(CCN(C(=O)c3ccc(=O)n(C)c3)CC2)C(=O)N1 643563176 WSTDRMAGAQJJQD-IBGZPJMESA-N 451.567 2.918 0 40 JFAB CNC(=O)C12CCCCN(C(=O)c3ccccn3)CCOc3ccccc3C(=O)N(CC1)CC2 643574399 UZYBQZVSNCGMRU-UHFFFAOYSA-N 464.566 2.755 0 40 JFAB Cc1cccc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(F)cc2)c1 798874 VDGDEPMSWPYSNJ-UHFFFAOYSA-N 467.526 2.660 0 40 JFAB CC[C@H](c1nnc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n1Cc1ccccc1)N(C)C 2618850 FCYGHPZIGDNQIB-LJQANCHMSA-N 488.639 2.717 0 40 JFAB O=C(c1ccc(Cn2c(=O)[nH]c3ccccc3c2=O)cc1)N1CCN(c2ccc(F)cc2)CC1 2952251 WHXCHRBROARPJL-UHFFFAOYSA-N 458.493 2.840 0 40 JFAB O=C(C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)N1CCN(c2ccc(F)cc2)CC1 3211000 YIWFAJMGRUXYTF-UHFFFAOYSA-N 489.598 2.580 0 40 JFAB CCC(C)(C)NC(=O)CN(C(=O)c1snc(C(N)=O)c1N)c1ccc2nc(C)sc2c1 6461986 XZRVOENCGGHHLU-UHFFFAOYSA-N 460.585 2.694 0 40 JFAB CC(C)CCN1C(=O)c2ccc(C(=O)OCC(=O)NC(=O)Nc3ccccc3F)cc2C1=O 8944462 KIZHEWIIHWKCSW-UHFFFAOYSA-N 455.442 2.973 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)CNC(=O)Cc3cccc4ccccc34)CC2)cc1 9257759 OUKPMEOCNQFTFB-UHFFFAOYSA-N 479.602 2.730 0 40 JFAB Cc1nc(=S)[nH]c(C)c1CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 9376598 MRZKIJWNWKXVEY-UHFFFAOYSA-N 455.005 2.875 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1ccc(Br)cc1 9439158 MSTGPDCADRCQJW-UHFFFAOYSA-N 497.367 2.574 0 40 JFAB CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)C[C@H]2Sc3ccccc3NC2=O)ccc1Cl 9545297 ZRWUYGINWOHPKZ-MRXNPFEDSA-N 497.982 2.575 0 40 JFAB Cc1cccn2c(=O)cc(CNc3cc(S(=O)(=O)N4CCCCC4)ccc3N3CCOCC3)nc12 9835977 HAOMFGDSIHLCOS-UHFFFAOYSA-N 497.621 2.626 0 40 JFAB O=C(COC(=O)CSC(c1ccccc1)c1ccccc1)NCCN1C(=O)CSC1=O 9882964 BNWIHHHQCXUUJL-UHFFFAOYSA-N 458.561 2.864 0 40 JFAB COC(=O)c1ccccc1NC(=O)[C@@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)C(=O)O 9972728 IPQBEXDAFLUQIS-SFTDATJTSA-N 491.452 2.948 0 40 JFAB O=C(NCCn1ncc2c(=O)n(Cc3ccccc3F)cnc21)c1ccc(Br)o1 12071624 ONPDSBFTXJHWLJ-UHFFFAOYSA-N 460.263 2.566 0 40 JFAB CN(C)CCN(C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nc2ccccc2s1 12342185 MPCRZNBTTQOPQQ-UHFFFAOYSA-N 474.608 2.526 0 40 JFAB NC(=O)c1nsc(C(=O)N(c2ccccc2)[C@@H](C(=O)NC2CCCC2)c2ccc(O)cc2)c1N 12474209 CVILMJKCLJAHKW-HXUWFJFHSA-N 479.562 2.977 0 40 JFAB C[C@H]1CN(C(=O)COC(=O)c2cccc(S(=O)(=O)N(C)c3cccc(Cl)c3)c2)C[C@@H](C)O1 12641369 LZOPOWJINVPWSG-IYBDPMFKSA-N 480.970 2.958 0 40 JFAB COc1ccc(CN2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)cc1OC 12809634 LKOJXLABRSKLCI-UHFFFAOYSA-N 455.374 2.973 0 40 JFAB CCOc1cc2c(cc1CNC(=O)c1cc(S(N)(=O)=O)ccc1Br)O[C@H](C)C2 12905333 YXKAMNVVVXMHCP-LLVKDONJSA-N 469.357 2.749 0 40 JFAB C[C@@H](C(=O)NCCN1C(=O)S/C(=C\c2ccc(Cl)cc2Cl)C1=O)N1C(=O)CCC1=O 13022259 SNYVDTRILSUNAQ-WULZRQGASA-N 470.334 2.683 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(C(=O)NC[C@H](c2ccc(OC)cc2)N2CCOCC2)cc1 13136348 UJXULCPBEYSSEY-HSZRJFAPSA-N 475.611 2.529 0 40 JFAB O=C(OCc1nc(-c2cccc(Br)c2)no1)c1ccccc1CN1C(=O)CNC1=O 14014318 GGWVCTRSIKQUQN-UHFFFAOYSA-N 471.267 2.908 0 40 JFAB O=C(OC[C@]1(O)[C@H](OC(=O)c2ccccc2)C=C[C@H](OC(=O)c2ccccc2)[C@H]1O)c1ccccc1 14489551 UEYWXBQABUNMMN-KVOKEACQSA-N 488.492 2.956 0 40 JFAB biogenic,in-vitro Cc1cc(N2CCN(C(=O)CN3c4cccc5cccc(c45)S3(=O)=O)CC2)nc(C(C)C)n1 16103412 JXTRHDBGYAGBTH-UHFFFAOYSA-N 465.579 2.919 0 40 JFAB CNc1nn(CC(=O)Nc2ccc(C(=O)OC)cc2)c(N)c1-c1nc(-c2ccc(C)cc2)no1 17051905 GUGVODJPGOGQCY-UHFFFAOYSA-N 461.482 2.958 0 40 JFAB COC(=O)c1c(C)nc2ccn(-c3ccc(S(=O)(=O)NC(C)=O)cc3)c(=O)c2c1-c1ccccc1 19962849 WQPKCAQLNBEQSA-UHFFFAOYSA-N 491.525 2.973 0 40 JFAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C 20245261 QEEQXBULWXNZLN-HNNXBMFYSA-N 450.536 2.606 0 40 JFAB COc1ccc(OCC(=O)N2CCN(c3cc(=O)n4nc(-c5ccc(C)cc5)sc4n3)CC2)cc1 21884601 IKPLFJZHAKFOMH-UHFFFAOYSA-N 491.573 2.863 0 40 JFAB CCCCN(C(=O)CSc1nnnn1-c1ccc(C(C)C)cc1)[C@@H]1CCS(=O)(=O)C1 22166041 MXTSYCNZESQOID-GOSISDBHSA-N 451.618 2.694 0 40 JFAB COc1ccc([C@@H](c2nnnn2C[C@H]2CCCO2)N2CCN(Cc3ccccc3)CC2)cc1OC 22929019 UPWVBJVIWAGEMO-RDGATRHJSA-N 478.597 2.777 0 40 JFAB COc1ccc([C@H](c2sc3nc(C)nn3c2O)N2CCN(C(=O)c3ccco3)CC2)cc1OC 23157131 LQKONZBDCSGHKK-LJQANCHMSA-N 483.550 2.962 0 40 JFAB COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)N2CCCc3cc(OC)ccc32)CC1 24875381 DRPWHLXYCQHPSZ-UHFFFAOYSA-N 472.563 2.862 0 40 JFAB CN(C)S(=O)(=O)c1ccc(OCCN(c2ccc(Cl)cc2F)S(C)(=O)=O)cc1 25057493 PPPVBXCOUHTXTK-UHFFFAOYSA-N 450.941 2.574 0 40 JFAB CSc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1C(=O)N1CCCC1 26115331 KVDHBZCRAWKJLJ-UHFFFAOYSA-N 489.619 2.918 0 40 JFAB COC(=O)c1cccc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCOCC3)c2)c1C 26117638 BSUIYRILHUDADO-UHFFFAOYSA-N 464.565 2.777 0 40 JFAB CCCCS(=O)(=O)N[C@H](C)C(=O)OCc1nc2ccccc2c(=O)n1-c1ccc(F)cc1 32837567 GEDTWTHZIJCDNG-OAHLLOKOSA-N 461.515 2.676 0 40 JFAB COc1cc(C(=O)N[C@H](C(=O)Nc2cnc3c(c2)c(C)nn3C)C(C)C)cc(OC)c1OC 32899790 CQTYVLPRBNJOGY-IBGZPJMESA-N 455.515 2.696 0 40 JFAB O=C(CCCNS(=O)(=O)c1ccc2c(c1)OCCO2)OCc1cc(=O)oc2cc3c(cc12)CCC3 32946396 AAERTXZYFMGWAU-UHFFFAOYSA-N 499.541 2.855 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c1 32963862 RFFBCQCYQYTXFW-UHFFFAOYSA-N 457.556 2.739 0 40 JFAB CC[C@H](C)N(C(=O)CN1C(=O)N[C@](C)(c2ccc(C(C)(C)C)cc2)C1=O)[C@H]1CCS(=O)(=O)C1 34896206 GCGXDDSCSZNIEQ-TVVUZDRGSA-N 477.627 2.565 0 40 JFAB CC(C)(C)c1cc(NC(=O)COC(=O)C2=NN(c3ccccc3)[C@H](C(N)=O)C2)n(-c2ccccc2)n1 40066798 YCCHHTZISJGTMD-FQEVSTJZSA-N 488.548 2.772 0 40 JFAB O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccc(Cl)cc1 44917322 ROPABQJWYWRQJC-UHFFFAOYSA-N 453.923 2.731 0 40 JFAB COc1ccc([C@@H](CNC(=O)N2CCN(CC(=O)Nc3cccc(F)c3)CC2)N2CCCC2)cc1 57273963 ZSRICTJDJDZCRZ-XMMPIXPASA-N 483.588 2.937 0 40 JFAB CCOc1ccc([C@@H]2NC(=O)NC(CN3CCN(c4cccc(OC)c4)CC3)=C2C(=O)OC)cc1 57415399 IEPRYXWJKKYXPU-DEOSSOPVSA-N 480.565 2.697 0 40 JFAB Cc1cc(C)c(S(=O)(=O)Nc2cc(F)cc(N3CCOCC3)c2)c(C)c1NS(C)(=O)=O 58438845 IYBSIZALWVTENV-UHFFFAOYSA-N 471.576 2.760 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3ccccc3)CC2)NC(=O)N[C@@H]1c1ccc(F)c(F)c1 67286012 FXRFMYZADQEKET-JOCHJYFZSA-N 456.493 2.958 0 40 JFAB COC(=O)c1ccc(C)c(S(=O)(=O)Nc2ncn(Cc3ccc(Br)cc3)n2)c1 72271998 ASWZZBSMRWHLBY-UHFFFAOYSA-N 465.329 2.985 0 40 JFAB C[C@]12C=C[C@]3(O1)[C@@H](C(=O)NC1CCCCC1)N(C[C@@H]1CCCO1)C(=O)[C@@H]3[C@@H]2C(=O)Nc1ccccc1 100431163 IQXXIQQEQWOUFK-VHQHFBMWSA-N 493.604 2.794 0 40 JFAB O=C(CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(F)cc2)CC1)Nc1cccc(F)c1 101477475 MRMHTIXYKMIPPV-IYBDPMFKSA-N 465.522 2.804 0 40 JFAB Cc1cc(N(CC(=O)N2CCN(c3ccccc3)CC2)S(C)(=O)=O)ccc1Br 113935564 DZPSWWJAYASOPO-UHFFFAOYSA-N 466.401 2.872 0 40 JFAB C[Sn](C)(OC(=O)c1ccc2c(c1)OCO2)OC(=O)c1ccc2c(c1)OCO2 196000252 PRWWBQZSHLMHRP-UHFFFAOYSA-L 479.029 2.860 0 40 JFAB C[C@@H](C(=O)NCc1ccc(Cl)cc1Cl)N(Cc1ccccc1)C(=O)CN(C)S(C)(=O)=O 222739822 SBFHRQMXXAAYTL-HNNXBMFYSA-N 486.421 2.918 0 40 JFAB O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)Nc1ccc2sncc2c1 222831020 OOHYNYAWIOWHAG-UHFFFAOYSA-N 467.956 2.988 0 40 JFAB COC(=O)CSc1nnc(NC(=O)CN(c2ccc(Cl)cc2Cl)S(C)(=O)=O)s1 223269181 OAMVVDGXXXBUAF-UHFFFAOYSA-N 485.396 2.515 0 40 JFAB O=C(CN1C(=O)c2cccc3cccc1c23)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224295364 FOYCEHYNSKOTJO-UHFFFAOYSA-N 479.558 2.780 0 40 JFAB CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)NCCOc2ccccc2OC)S1(=O)=O 224582856 FWBJQQVQGRLLCI-UHFFFAOYSA-N 476.551 2.808 0 40 JFAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1nc(-c2cccc(C)c2)no1 224874949 GWTHSNVPVXACOV-LJQANCHMSA-N 458.540 2.915 0 40 JFAB COc1ccc(C)cc1N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O 225581991 KWHZXINFXGDNTE-SFHVURJKSA-N 493.601 2.851 0 40 JFAB COc1cc(CN(C)C(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc(OC)c1OC 226073739 PSJSDFMUGJNPEC-UHFFFAOYSA-N 480.558 2.911 0 40 JFAB O=C1NC[C@@H]2C=CC[C@@H](CCOc3ccccc3C(=O)N3CCN(Cc4ccccc4)C[C@@H]13)O2 253400317 LDJXZTCPCKGPFM-FIXSFTCYSA-N 461.562 2.626 0 40 JFAB O=C1[C@@H]2[C@H](C(=O)N1c1ccccc1)[C@]13C=C[C@H]2C(=O)N1C[C@@H]1C[C@@H]3CN(Cc2ccccc2)C1 1775965508 APHIEHAKPQJRMB-BYQNXZLRSA-N 453.542 2.711 0 40 JFAB Cn1c(=O)[nH]c(=O)c2c1nc(SCC(=O)Nc1ccccc1)n2Cc1ccccc1Cl 628114 XERMBGRHQKGZSG-UHFFFAOYSA-N 455.927 2.856 0 40 JFAB O=C(CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 2624437 HKOFSECDSXCMKO-HSZRJFAPSA-N 488.466 2.874 0 40 JFAB O=C(COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)c1ccc2c(c1)OCCO2 2648775 DPAKWVXSOOXDLU-UHFFFAOYSA-N 464.451 2.875 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)COc2nc3ccccc3nc2N2CCOCC2)cc1 3403657 PVNWYYSWHZVDMR-UHFFFAOYSA-N 499.593 2.514 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)NCc2ccco2)cc1)c1ccc(=O)n(Cc2ccccc2)n1 8727079 BPNHFNHCBAZZPY-UHFFFAOYSA-N 464.503 2.615 0 40 JFAB CC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(CCOc1ccccc1)c1ccc(Cl)cc12 8843759 NMHVGUWYYGYOLJ-OAQYLSRUSA-N 458.927 2.921 0 40 JFAB CC(C)[C@@H](NC(=O)c1ccccc1F)C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 9223628 VTIDEULKXIGATQ-HSZRJFAPSA-N 487.597 2.602 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)cc1 9253653 XFLYXUYOPBUMNE-UHFFFAOYSA-N 496.471 2.504 0 40 JFAB CCOC(=O)c1oc2ccccc2c1NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 9414400 ONAOTIWCGACFQX-UHFFFAOYSA-N 458.492 2.883 0 40 JFAB COCCCN(CC(=O)NCCc1ccc(OC)cc1)S(=O)(=O)c1cccc(Cl)c1 9493127 UGQQPZYEPGPPTG-UHFFFAOYSA-N 454.976 2.735 0 40 JFAB O=C(c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1)N1CCN(c2cccc(Cl)c2)CC1 9529897 MGOYCSASQSNWRI-PMACEKPBSA-N 491.038 2.983 0 40 JFAB O=C(CSc1nnnn1-c1ccc(Cl)cc1)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 9532854 OYLBHJKEKFYJJH-SFHVURJKSA-N 477.999 2.624 0 40 JFAB O=C(CSc1ccc2c(c1)OCCCO2)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 9576157 QJPFWLMJRAMWOY-UHFFFAOYSA-N 462.593 2.614 0 40 JFAB O=C([C@H]1CN(C(=O)/C=C/c2ccc3c(c2)OCCCO3)c2ccccc2O1)N1CCOCC1 9643162 ALXOIXLTOIZDQY-ISGGHPHESA-N 450.491 2.514 0 40 JFAB CCOC(=O)c1c(NC(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCO4)C2=O)sc(C)c1C 9712583 QSMCFQCVIPRDTL-JOCHJYFZSA-N 473.507 2.676 0 40 JFAB Cc1cc(C)cc(-n2nnnc2SCC(=O)N(Cc2cccs2)[C@H]2CCS(=O)(=O)C2)c1 9948858 PKMRPMBXPQHROS-INIZCTEOSA-N 477.637 2.649 0 40 JFAB CCOC(=O)C1=C(CS(=O)(=O)c2ccc(C)cc2)NC(=O)N[C@H]1c1cc(OC)ccc1OC 9969364 GXVVPMFJVXMIKF-NRFANRHFSA-N 474.535 2.657 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)CCc2ccc3c(c2)OCO3)c1 10237511 GLJUEYABJWUQDB-UHFFFAOYSA-N 489.594 2.854 0 40 JFAB COc1ccc(OC)c2sc(N3CCN(C(=O)CCS(=O)(=O)Cc4ccccc4)CC3)nc12 10621259 RBLOIWJHTKMKKY-UHFFFAOYSA-N 489.619 2.967 0 40 JFAB COc1ccc(N2C[C@H](C(=O)Nc3cc(-c4cccs4)nn3-c3nc(C)cc(=O)[nH]3)CC2=O)cc1 11854477 GPCLQLCGVTXNRH-OAHLLOKOSA-N 490.545 2.993 0 40 JFAB Cc1c(C(=O)O[C@@H](C)C(=O)c2ccc(NS(C)(=O)=O)cc2)sc2nc3n(c(=O)c12)CCC3 12548637 RVVNFMAHELJVOO-LBPRGKRZSA-N 475.548 2.512 0 40 JFAB C[C@@H](C(=O)NCc1ccc2c(c1)OCO2)N1C(=O)N[C@](C)(c2ccccc2Br)C1=O 12793247 ZMQHQXMHICHLES-LAJNKCICSA-N 474.311 2.650 0 40 JFAB Cc1nc(-c2ccccn2)sc1C(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 12936770 VGZXLSJDSMRMPN-IBGZPJMESA-N 450.520 2.638 0 40 JFAB C[C@H](OC(=O)C1CCN(S(C)(=O)=O)CC1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 12945864 UCYJTTPCCAESJM-JTQLQIEISA-N 456.870 2.901 0 40 JFAB CC(C)CCN(C(=O)CN(C)C1CCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 13063222 CVKSLXOTOWSEMP-UHFFFAOYSA-N 455.603 2.811 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1)c1ccc(COc2ccccc2)o1 13120022 NRTBPGSGWIYJOK-KRWDZBQOSA-N 490.559 2.576 0 40 JFAB CCOc1ccc2[nH]c(=O)c(CN(CCCO)[C@@H](C)c3nnnn3Cc3ccco3)cc2c1 13510397 KSPRDNGPZBOPDW-INIZCTEOSA-N 452.515 2.500 0 40 JFAB COc1ccc(C(=O)OCc2cc(=O)n3ccccc3n2)cc1S(=O)(=O)N(C)Cc1ccccc1 14758213 RZMQLHGNJNEEAD-UHFFFAOYSA-N 493.541 2.881 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCN(c2cc(Cl)ccc2C)CC1 15950097 XJLQRTLBGVZTJA-UHFFFAOYSA-N 478.014 2.940 0 40 JFAB COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3cc(C)ccc3C)o2)cc1 16047623 CBXLZBRZSWZUBY-UHFFFAOYSA-N 488.566 2.889 0 40 JFAB COC(=O)c1cc(/C=C/C(=O)N(CCC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)oc1C 16469023 MPGXCSKMKOSVQH-ZHACJKMWSA-N 494.548 2.948 0 40 JFAB CCCC(=O)OC[C@@H]1O[C@@H](n2cnc3c(S)ncnc32)[C@@H](OC(=O)CCC)[C@@H]1OC(=O)CCC 17352932 BHPPLUZZMFOJAN-HMJPEOABSA-N 494.570 2.780 0 40 JFAB CC[C@@]1(C)NC(=O)N(NC(=O)COC(=O)c2ccccc2NCCc2ccc(Cl)cc2)C1=O 18390811 UOCHUAHNWTWBQL-HSZRJFAPSA-N 472.929 2.903 0 40 JFAB CCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 20853759 GBNDTNZEXMSFHE-GFCCVEGCSA-N 492.648 2.981 0 40 JFAB CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@H]1C[C@@H](O)CC(=O)O1 21981365 SOEGVMSNJOCVHT-ZUQFGZKASA-N 463.531 2.882 0 40 JFAB in-vitro O=C(COC(=O)CN1C(=O)c2cc(Cl)c(Cl)cc2C1=O)Nc1ccc2c(c1)OCCCO2 23534865 LVWFDXNHEVRUHC-UHFFFAOYSA-N 479.272 2.933 0 40 JFAB COc1ccc([C@@H](NC(=O)c2cc(S(=O)(=O)NC3CC3)ccc2C)c2nccn2C)cc1 25160793 CGINHAZVAPFVGW-OAQYLSRUSA-N 454.552 2.697 0 40 JFAB O=C(CNS(=O)(=O)c1ccc2c(c1)OCCCO2)OCc1nc2ccccc2n1C(F)F 25452012 AKGLOBKYJCIKIU-UHFFFAOYSA-N 467.450 2.614 0 40 JFAB CC(C)CNc1nc(Oc2ccc(=O)n(Cc3ccc(Cl)cc3)n2)nc(N2CCOCC2)n1 27679539 XQNQRFPSPZSTSJ-UHFFFAOYSA-N 471.949 2.827 0 40 JFAB CN(C)C(=O)[C@H]1CN(C(=O)CCn2cnc3sc4c(c3c2=O)CCCC4)c2ccccc2O1 32841836 WFVKQSLUUDWFBY-GOSISDBHSA-N 466.563 2.609 0 40 JFAB CNS(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)N(C)Cc2ccc(Cl)s2)c1 32849481 ZGYXBUHXCRKWGA-UHFFFAOYSA-N 451.353 2.778 0 40 JFAB COc1ccc(CC(=O)N(Cc2ccco2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1 33469907 OFFZUVGYAXEDKF-UHFFFAOYSA-N 460.490 2.545 0 40 JFAB CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(NCCN3CCOCC3)c(=O)cc21 36367446 CFOTVJHWGZSFFH-FQEVSTJZSA-N 469.582 2.690 0 40 JFAB biogenic COc1ccc(CNC(=O)C(=O)NC[C@@H](c2ccco2)N2CCN(c3ccccc3F)CC2)cc1 56945777 PUFCLTDGTTXSSP-QHCPKHFHSA-N 480.540 2.723 0 40 JFAB COc1ccc(OC)c(NC(=O)c2nnn(CC(=O)Nc3ccc(OC)c(OC)c3)c2C)c1 67322925 KJDFQHOLEVEMKT-UHFFFAOYSA-N 455.471 2.512 0 40 JFAB O=c1[nH]c(CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)nc2sc3c(c12)CCCC3 89788107 TZTHTFGGJVGSOJ-UHFFFAOYSA-N 462.572 2.509 0 40 JFAB O=C1C[C@@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C(=O)N1c1ccc(OC(F)(F)F)cc1 100145046 ABTVVXDTDKGTEQ-GOSISDBHSA-N 477.439 2.764 0 40 JFAB CC(=O)c1ccc(NC(=O)C[C@H]2C(=O)Nc3nc(N4CCc5ccccc5C4)[nH]c(=O)c32)cc1 100257178 GQGNYCFMOBXXOF-LJQANCHMSA-N 457.490 2.600 0 40 JFAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)[C@H](C)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 101477198 MOZUUTYNJPFUGH-OKZBNKHCSA-N 471.554 2.599 0 40 JFAB Cc1c(Cl)ccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]2[C@H]2CCCN21 106535012 ZSSMDIFBPOICDY-KAAUDJBISA-N 479.920 2.851 0 40 JFAB O=C(NC[C@H]1CCCCN1Cc1ccccc1)c1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1 107494325 NOWQVHFJOCZEKT-DHIUTWEWSA-N 471.623 2.928 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O 222485064 FCXOCLFPFMLZGD-KRWDZBQOSA-N 481.565 2.983 0 40 JFAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C 222665597 RBUXOKZIMQURCE-GOSISDBHSA-N 492.617 2.771 0 40 JFAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 223276761 XWVRELYVZBLQLL-QGZVFWFLSA-N 489.569 2.694 0 40 JFAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N1CCN(c2ccccc2OC)CC1 224038335 OBZIFSWITNAXGW-OAQYLSRUSA-N 461.584 2.597 0 40 JFAB C[C@H](C(=O)NCc1ccc(CN2CCCC2=O)cc1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 224384320 COYHMGCWZMPLKS-OAHLLOKOSA-N 465.522 2.558 0 40 JFAB CCc1ccc(N([C@@H](C)C(=O)NCc2cccc(CN3CCOCC3)c2)S(C)(=O)=O)cc1 224745261 PJZMLPVOVRCHNR-IBGZPJMESA-N 459.612 2.552 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 225018110 KYERPLZNGPDADZ-LJQANCHMSA-N 475.611 2.713 0 40 JFAB O=C1CCCN1Cc1ccc(CNS(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)cc1 225789783 USSKUSUELFZVTR-UHFFFAOYSA-N 453.564 2.587 0 40 JFAB CCOC(=O)COc1ccc(NC(=O)[C@@]2(C)CCCN(Cc3ccccc3)S2(=O)=O)cc1 225952408 LPHCUWGBRVDGHM-HSZRJFAPSA-N 460.552 2.952 0 40 JFAB CN(C[C@@]1(O)CCCN(c2ccnc3ccncc23)C1)C(=O)c1cccc(Cn2cccn2)c1 257244742 IMPKORTWKYLVFM-SANMLTNESA-N 456.550 2.978 0 40 JFAB Cc1ccccc1CN(C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C 260776901 YCRXVPSTJOQWBW-GOSISDBHSA-N 463.575 2.842 0 40 JFAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(C(N)=O)cc2)cc1C 408526351 AXZOFOFKOFJJLN-UHFFFAOYSA-N 481.574 2.975 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(c4ccccc4F)CC3)C2)cc1 408555943 BJJRLDPTJPARJW-IBGZPJMESA-N 475.586 2.974 0 40 JFAB CCOC(=O)c1cccc(NC(=O)CSc2nnc(CCNC(=O)c3ccccc3F)n2C)c1 408594978 DVNFPWWUKLMLPT-UHFFFAOYSA-N 485.541 2.834 0 40 JFAB COc1ccccc1N(CC(=O)Nc1ccc2c(c1)n(C)c(=O)n2C)S(=O)(=O)c1ccccc1 408621304 RATAURZWYMEVSC-UHFFFAOYSA-N 480.546 2.720 0 40 JFAB O=C(CN1C(=O)S/C(=C/c2cc(Cl)c(O)c(Br)c2)C1=O)N1CCOCC1 409130551 WIDXXHGMGWULHF-KPKJPENVSA-N 461.721 2.703 0 40 JFAB COc1ccc(CN2CC[C@H](O)[C@@](O)(COc3cccc(F)c3)C2)cc1OCCn1cc(C)cn1 585280770 AOBYXXBLXSMIBM-UIOOFZCWSA-N 485.556 2.795 0 40 JFAB O=C(C[C@@H]1CCN2C[C@@H]1C=CCOc1ccccc1CN(CC1CC1)CC2=O)N1CCOCC1 958317746 JRSSOMHJOKTVED-GOTSBHOMSA-N 467.610 2.561 0 40 JFAB CC[C@@H]1CCCCN1C(=O)CN1CCO[C@]2(CC=CCc3ccccc3OCCNC2=O)C1 2037885020 QFEFNRRTUKSQNW-ATIYNZHBSA-N 455.599 2.546 0 40 JFAB COc1ccc(OC)c(C(=O)COC(=O)c2cc(S(=O)(=O)NCc3ccccc3)ccc2O)c1 3303273 ACANXILQYGNCOS-UHFFFAOYSA-N 485.514 2.928 0 40 JFAB Cc1cc(C)cc(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1 3529848 DGXPKUFDCBWRPC-UHFFFAOYSA-N 450.944 2.647 0 40 JFAB CN1C(=O)COc2ccc(S(=O)(=O)Nc3ccc4ncn(Cc5ccccc5)c(=O)c4c3)cc21 8783057 WFOMGCOZVJZXNF-UHFFFAOYSA-N 476.514 2.601 0 40 JFAB CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N2CCN(CC)CC2)s1 8912475 YVIGBMDNIXHTET-UHFFFAOYSA-N 457.643 2.610 0 40 JFAB COc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2[C@H]2CCS(=O)(=O)C2)cc1OC 8917259 ZSZADGWUENMWMT-XOBRGWDASA-N 455.488 2.543 0 40 JFAB CN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2ccccc2)C(c2ccccc2)=NN=3)c2ccccc21 8934264 CEBOFLFMCZPZBV-LAGVDGIJSA-N 450.523 2.712 0 40 JFAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1nnc([C@@H]3COc4ccccc4O3)o1)n2CC 9202478 VRYRKVDETJIDIP-HNNXBMFYSA-N 484.538 2.894 0 40 JFAB Cc1ccccc1-n1c(SCC(=O)N2CCN(c3ncccn3)CC2)nnc1-c1cccnc1 9220322 VPEHQZGEMRHMPG-UHFFFAOYSA-N 472.578 2.869 0 40 JFAB CCN(CC)S(=O)(=O)c1cc(C(=O)O[C@@H](C)C(=O)Nc2ccc3c(c2)OCCO3)ccc1OC 9443180 SSVIUYOMMDGTDO-HNNXBMFYSA-N 492.550 2.681 0 40 JFAB CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)Nc2ccc3c(c2)OCO3)c2ccccc21 9519582 RTJUHXRBIOTPBU-UHFFFAOYSA-N 471.535 2.651 0 40 JFAB O=C(CSc1ncnc2sc3c(c12)CCC3)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 9579831 LWMRGABDFREOHK-UHFFFAOYSA-N 490.632 2.932 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NS(=O)(=O)c1cccc(C(F)(F)F)c1 9630424 FKFXYHKWQLZGLS-UHFFFAOYSA-N 464.487 2.836 0 40 JFAB O=C(N[C@@H](Cc1ccccc1)C(=O)O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 9723071 SXLKQDKQGZTAOB-IBGZPJMESA-N 484.496 2.918 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)Nc2cccc(F)c2)cc1 9745631 XGEQKVXGLUKPMY-SFHVURJKSA-N 463.531 2.523 0 40 JFAB O=C(CCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)NCc1ccccc1CN1CCCC1 9835584 LMFNRQWIUKZSHT-UHFFFAOYSA-N 456.550 2.954 0 40 JFAB COc1cccc(C(=O)N2CCN(c3ncnc4c3nnn4-c3ccc(Cl)cc3)CC2)c1OC 9849617 WLPYDLOMPSMNHJ-UHFFFAOYSA-N 479.928 2.844 0 40 JFAB Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)CNC(=O)CNC(=O)c3cccs3)cc2)cc1 10042116 PJYJSJLWCHWIRS-UHFFFAOYSA-N 494.525 2.548 0 40 JFAB CNC(=O)NC(=O)COC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12 11444699 AYYKDJBMVLAEFG-UHFFFAOYSA-N 471.897 2.842 0 40 JFAB CN1C(=O)N(C)[C@]2(c3ccccc3)Nn3c(s/c(=C/c4ccccc4)c3=O)=N[C@@]12c1ccccc1 12416620 GYXFTTSHYSNUQB-LEFVJJSESA-N 481.581 2.619 0 40 JFAB Nn1c(SCc2cccc(S(=O)(=O)N3CCOCC3)c2)nnc1-c1ccc(Cl)cc1 12695577 WODXPKWTEGKGLO-UHFFFAOYSA-N 465.988 2.626 0 40 JFAB Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC[C@H]2CCCO2)c2cccs2)c1 12711219 YUIGKMMJXLAFOB-DNVCBOLYSA-N 499.618 2.877 0 40 JFAB C[C@H](c1nc2ccccc2c(=O)[nH]1)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 12870969 CNIRBVUWWFMNBC-CQSZACIVSA-N 477.384 2.753 0 40 JFAB CC(=O)Nc1ccc(N2C[C@]34C=C[C@H](O3)[C@H](C(=O)NCCc3c[nH]c5ccccc35)[C@H]4C2=O)cc1 12896457 KSIUKGHMZRYBIB-TTZMFTMZSA-N 470.529 2.772 0 40 JFAB CCC(C)(C)NC(=O)[C@H](c1ccc(O)cc1)N(CCOC)C(=O)Cn1nnc2ccccc21 13032230 MJYKLQWRWLIWOK-QFIPXVFZSA-N 453.543 2.658 0 40 JFAB Cn1c(CCC(=O)Nc2ccc(F)c(Cl)c2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 13041854 KVBQPFHONWXCKO-UHFFFAOYSA-N 480.949 2.958 0 40 JFAB COc1cc(C(=O)N2CCN(c3nc4sc5c(c4c(=O)n3C)CCCC5)CC2)cc(OC)c1OC 13689524 KVENQALYGAIMIS-UHFFFAOYSA-N 498.605 2.862 0 40 JFAB CC(=O)N1CCc2cc(NC(=O)CN3C(=O)N[C@](C)(c4ccc(Br)cc4)C3=O)ccc21 14169849 VNNBLJBWJWKIDH-JOCHJYFZSA-N 485.338 2.764 0 40 JFAB COc1cc(CCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)cc(OC)c1OC 14871876 FUVJHQNMQRAFIH-UHFFFAOYSA-N 498.985 2.958 0 40 JFAB COc1ccc(C(=O)COC(=O)/C=C/c2c(C)nn([C@H]3CCS(=O)(=O)C3)c2Cl)cc1F 15513722 ZBBJEQCGBKPLKZ-YVZNUBBCSA-N 470.906 2.792 0 40 JFAB O=C(Nc1cccc(Cl)c1)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)N3CCc4ccccc43)N2C1 15707603 AKZXAYBHFFROGZ-VWPQPMDRSA-N 481.984 2.772 0 40 JFAB biogenic,in-vitro CN(C)CCn1c2c(c(SCC(=O)Nc3ccc(Br)cc3)nc1=O)CCC2 15823737 SSVWRCLKLMFDBI-UHFFFAOYSA-N 451.390 2.787 0 40 JFAB CC(=O)N1C[C@H](C(=O)N(C)CC(=O)Nc2ccc(OC(F)(F)F)cc2)Oc2ccccc21 18012384 KUQINKWOGPAOJQ-GOSISDBHSA-N 451.401 2.796 0 40 JFAB CCOc1ccccc1NC(=O)Cn1c(=O)n(Cc2ccccc2OC)c(=O)c2cccnc21 20356852 VXYWARBMFZORPU-UHFFFAOYSA-N 460.490 2.653 0 40 JFAB CCc1ccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)cc3)n2)cc1 21783421 ABJXIHPQLMUMRI-QZTJIDSGSA-N 496.589 2.845 0 40 JFAB C[C@H](C(=O)Nc1ccc(OC(F)(F)F)cc1)N1CCN([C@@H](C(N)=O)c2ccccc2)CC1 22781164 FOLCGGLBSMJAHI-DNVCBOLYSA-N 450.461 2.756 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc([C@@H](C)NC(=O)CCn2cnc3ccccc3c2=O)cc1 32843204 BUWULTWIOPHBBH-QGZVFWFLSA-N 456.568 2.695 0 40 JFAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(OC(C)C)c([N+](=O)[O-])c3)C2=O)o1 33782955 QUUGEGOMZUJPTK-AUWJEWJLSA-N 459.411 2.863 0 40 JFAB COc1ccc(OC)c(NC(=O)CN2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)c1 34867500 CKTAZOCJYACVTC-UHFFFAOYSA-N 487.500 2.668 0 40 JFAB C[C@@H](C(=O)c1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 35399847 GAOHWVFTTMTHFV-INIZCTEOSA-N 455.536 2.517 0 40 JFAB Cc1ccc(N2C[C@@H](C(=O)N3CCC4(CC3)OCCN4S(=O)(=O)c3ccccc3)CC2=O)cc1C 38567741 GVEPODOQOJBTMY-NRFANRHFSA-N 497.617 2.696 0 40 JFAB COc1cccc(CNC(=O)Cn2c(=O)n(Cc3ccccc3F)c(=O)c3sccc32)c1 57485992 RDDQXGPNFJBYHI-UHFFFAOYSA-N 453.495 2.737 0 40 JFAB Cc1ccc(NC(=O)Cn2ccc(-c3ccc(F)cc3)n2)cc1S(=O)(=O)N1CCOCC1 58245454 JOGHBEFZNBSFES-UHFFFAOYSA-N 458.515 2.657 0 40 JFAB CCOc1ccccc1N1CCN(S(=O)(=O)c2nn(C)cc2C(=O)N(C)Cc2ccccc2)CC1 67336891 POGNCTDHFDCUBK-UHFFFAOYSA-N 497.621 2.602 0 40 JFAB O=C(Cn1c(=O)c2oc3ccccc3c2n(CC(=O)N2CCc3ccccc32)c1=O)NC1CCCC1 72332072 BVEJZKYGIRCKTK-UHFFFAOYSA-N 486.528 2.558 0 40 JFAB O=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)Nc1n[nH]c(CCc2c[nH]c3ccccc23)n1 96221805 HRSBCHLMMMMNQD-IBGZPJMESA-N 457.494 2.541 0 40 JFAB biogenic O=C(Nc1ccccc1)NC1C[C@@H]2CC[C@@H](C1)N2Cc1nnnn1Cc1ccc2c(c1)OCO2 100434036 OXURZZJJFNIHHM-PMACEKPBSA-N 461.526 2.767 0 40 JFAB COc1ccc(-c2noc(CN3N=N[C@@H]4C(=O)N(c5ccc(C)c(F)c5)C(=O)[C@H]43)n2)c(OC)c1 101262469 JQWJIKAROOMPPW-OALUTQOASA-N 466.429 2.695 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(CCC(=O)N2C[C@H](C(=O)OC)Oc3ccccc32)cc1 222885038 YAWUCBOJDZFENU-OAQYLSRUSA-N 460.552 2.617 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 223075741 LMBMFUYJERONBE-IBGZPJMESA-N 466.003 2.968 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1nnc(-c2ccc(C)cc2)s1 223189376 CPZPEJCRAKSSMY-UHFFFAOYSA-N 474.564 2.795 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C 224167175 JTJMURSEWIKBPR-JOCHJYFZSA-N 492.617 2.690 0 40 JFAB O=C(NCc1ccc(CN2CCOCC2)cc1)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1 224570144 YUCWMMYMINNJAL-UHFFFAOYSA-N 489.613 2.516 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NCCSc1ccc(C)cc1 225605547 QCHXLJFEOJLRIR-UHFFFAOYSA-N 478.636 2.866 0 40 JFAB CC(C)n1c(=O)sc2cc(S(=O)(=O)N3CCc4cc(S(=O)(=O)N(C)C)ccc43)ccc21 225715080 ZUZVEXHNLSPCGX-UHFFFAOYSA-N 481.621 2.646 0 40 JFAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCOCC2)c2ccc(C)cc2C)cc1 408626330 WOCDCAVBZJRVDC-UHFFFAOYSA-N 459.612 2.646 0 40 JFAB C[C@@H](C(=O)OCC(=O)Nc1ccc(Br)cc1Cl)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408663640 QDGOZAWYEZCVPW-CESHALSISA-N 481.730 2.780 0 40 JFAB COC(=O)c1cc(NC(=O)CCCN(c2cccc(C)c2)S(C)(=O)=O)cc(C(=O)OC)c1 408694782 HTSFOJFXNBOXJI-UHFFFAOYSA-N 462.524 2.753 0 40 JFAB Cc1cccc(N2CCC(O)(CN3CCOC[C@](O)(COc4cc(F)cc(F)c4)C3)CC2)c1 585282713 NBUDCEDKHMMIBY-VWLOTQADSA-N 462.537 2.747 0 40 JFAB C[C@@H]1Oc2c(cccc2C(=O)N2CCN(Cc3nc(O)c4c5c(sc4n3)CCCC5)CC2)NC1=O 591044284 JJDTYBQBAGYDBR-AWEZNQCLSA-N 493.589 2.953 0 40 JFAB CC(C)N1CCOCCOc2ccc(C(=O)N3CCN(CCO)CC3)cc2Cc2cccc(c2)C1 643579652 GTHGWXAHHYCZMI-UHFFFAOYSA-N 481.637 2.647 0 40 JFAB O=C1COc2ccccc2CC=CC[C@H]2CN(C(=O)c3cc(-c4cccnc4)[nH]n3)CC[C@H]2N1 2037818734 VHBOLASGRYYHHR-LEWJYISDSA-N 457.534 3.000 0 40 JFAB CC[C@H]1CCCCN1C(=O)CN1CCO[C@@]2(CC=CCc3ccccc3OCCNC2=O)C1 2037885023 QFEFNRRTUKSQNW-NVQXNPDNSA-N 455.599 2.546 0 40 JFAB COC(=O)c1ccccc1S(=O)(=O)N(Cc1cc2cc(OC)ccc2[nH]c1=O)C[C@@H]1CCCO1 918356 QNUNIHXZTPWLHM-IBGZPJMESA-N 486.546 2.693 0 40 JFAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc2c(c1)OCO2)NC[C@H]1CCCO1 2972086 XMYVTHSOYKLTHB-MRXNPFEDSA-N 453.520 2.561 0 40 JFAB Cc1ccc(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1Cl 3274219 JNKIHOOHMWAETQ-UHFFFAOYSA-N 480.970 2.784 0 40 JFAB O=C(CCC(=O)N1CCCc2ccccc21)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 3300626 VNZQKGHFJNSFIK-UHFFFAOYSA-N 475.998 2.933 0 40 JFAB CCN(C(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)[C@H]1CCS(=O)(=O)C1 3356199 RGPBAVBZXNYGEK-AWEZNQCLSA-N 463.606 2.779 0 40 JFAB COc1cc(CNC(Nc2ccccc2Cl)=C2C(=O)N(C)C(=O)N(C)C2=O)cc(OC)c1OC 8757645 YFOLJQGHVIECQL-UHFFFAOYSA-N 488.928 2.830 0 40 JFAB C[C@@H](Sc1nnc(CC(=O)Nc2ccccc2F)n1C)C(=O)Nc1ccc2c(c1)OCO2 9264025 WFOCBSSUTIYCHT-GFCCVEGCSA-N 457.487 2.983 0 40 JFAB CCCCCN1C(=O)NC(=O)[C@]2(Cc3c(nc4c(C)cccn4c3=O)N3CCCCC[C@@H]32)C1=O 9332219 DXTQZHYOQPSRLT-IQGLISFBSA-N 465.554 2.563 0 40 JFAB CCOC(=O)C1=C(CN2C(=O)N[C@@](CC)(c3ccc(OC)cc3)C2=O)NC(=O)N[C@H]1c1ccccc1 9414877 SCQJMKRHYVPRPV-LVXARBLLSA-N 492.532 2.724 0 40 JFAB COc1ccccc1CNC(=O)[C@H](C)NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C 9430081 CLBHLRGYVJDTKG-LEDSTXDGSA-N 453.564 2.865 0 40 JFAB COc1ccc(-n2cnnc2SCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)cc1 9493106 MKCPPDXAXVQZQI-UHFFFAOYSA-N 481.987 2.910 0 40 JFAB COc1ccccc1NC(=O)COc1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1OC 9502139 VHSPTBKVCYCFBU-UHFFFAOYSA-N 493.516 2.913 0 40 JFAB CN(C1CCCCC1)S(=O)(=O)c1ccccc1NC(=O)Cn1c(=O)cnc2ccccc21 9577121 AACGYHDGEJJNDT-UHFFFAOYSA-N 454.552 2.988 0 40 JFAB CCOc1ccc(Br)cc1S(=O)(=O)N(C)Cc1nc2ccccc2c(=O)[nH]1 9767834 MWKGXJGAJFTOCN-UHFFFAOYSA-N 452.330 2.905 0 40 JFAB C[C@@H](Sc1ccc(S(=O)(=O)N2CCCCCC2)cn1)C(=O)Nc1sccc1C(N)=O 9783359 MPWVFLVSKMSCJA-CYBMUJFWSA-N 468.626 2.926 0 40 JFAB Cc1sc2ncn(CC(=O)N(C3CC3)[C@H]3CCS(=O)(=O)C3)c(=O)c2c1-c1ccccc1 9884272 UFTIRBRHUXADEH-KRWDZBQOSA-N 457.577 2.612 0 40 JFAB COc1ccc(NC(=O)[C@@H](OC(=O)c2ccc(C)cc2)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)O)nn1 9973882 ISJWSYSXSPSAND-LEWJYISDSA-N 493.472 2.576 0 40 JFAB Cn1c(=O)c2ccccc2n2c(COC(=O)C[C@@H]3Sc4ccc(Cl)cc4NC3=O)nnc12 11145481 ZVWPWTFKBHHEJV-INIZCTEOSA-N 469.910 2.781 0 40 JFAB COc1ccc([C@H](NC(=O)C2CCN(S(=O)(=O)c3ccccc3F)CC2)c2nccn2C)cc1 12559104 DZBJAJADXQWMPT-QFIPXVFZSA-N 486.569 2.874 0 40 JFAB COc1cccc([C@H](NC(=O)C2CCN(S(=O)(=O)c3ccccc3F)CC2)c2nccn2C)c1 12627273 WCYKBACOLXCALZ-QFIPXVFZSA-N 486.569 2.874 0 40 JFAB C[C@H](OC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1)C(=O)N1CCCC1 12635430 WYHQUADNNUQYPJ-SFHVURJKSA-N 489.569 2.504 0 40 JFAB CCN(Cc1ccc(OC)c(F)c1)C(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1 12690957 XMDAKIUDEZFWQC-YRNVUSSQSA-N 462.543 2.917 0 40 JFAB CCOC(=O)c1ccccc1NC(=O)COC(=O)[C@H](CCSC)NC(=O)COc1ccccc1 12912769 JFAABPJWYVVCMH-FQEVSTJZSA-N 488.562 2.662 0 40 JFAB COCCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1oc(C)c2c(C)n[nH]c(=O)c12 13019734 WNBPSINBYDEOLD-UHFFFAOYSA-N 468.539 2.692 0 40 JFAB COc1ccc(N2C(=O)[C@@H]3[C@@H](Cc4ccc(O)cc4)N[C@@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1 13541182 XRKRKVXSSIRFFM-IQXSCUCBSA-N 487.487 2.708 0 40 JFAB C[C@H]1C[C@@H](C)CN(C(=O)CSc2nc3ccccc3c(=O)n2CCCN2CCOCC2)C1 14077527 NMLDXFGUJWXCAY-KDURUIRLSA-N 458.628 2.715 0 40 JFAB CCC[C@@H](NC(=O)NCc1ccc(F)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 14342760 IXOSGCJSFJDIJX-JOCHJYFZSA-N 490.601 2.635 0 40 JFAB CCN(C(=O)Cc1c(C)nc2ccccc2c1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 14584283 KNXWEDSARGVRTB-UHFFFAOYSA-N 457.534 2.928 0 40 JFAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCOCC2)c1 15611452 RNTBAZAIBBVBMY-QFIPXVFZSA-N 469.563 2.919 0 40 JFAB COc1ccc(C(=O)O[C@@H](C(=O)N2CCCC2)c2ccccc2)cc1S(=O)(=O)NC(C)C 17743018 WFEKJHXFJRFONZ-OAQYLSRUSA-N 460.552 2.902 0 40 JFAB CC[C@@H](c1nnnn1CS(=O)(=O)c1ccc(C)cc1)N1CCN(Cc2ccccc2)CC1 19500658 VWWRJGPIUDZUMN-QFIPXVFZSA-N 454.600 2.682 0 40 JFAB COC(=O)c1cc2cc(NC(=O)CN(C)S(=O)(=O)c3ccc(OC)c(OC)c3)ccc2s1 20013087 DNJWLEDQHODPPW-UHFFFAOYSA-N 478.548 2.964 0 40 JFAB Cc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)Nc3cnn(Cc4ccc(F)cc4)c3)=C2)cc1 20366902 GSHXLBFIKOUFFP-UHFFFAOYSA-N 453.499 2.881 0 40 JFAB COc1cccc(N2C[C@H](C(=O)NCCNC(=O)c3ccc(Cl)cc3Cl)CC2=O)c1 20732037 YUGZVHKJOPEMET-CYBMUJFWSA-N 450.322 2.901 0 40 JFAB CCN(Cc1ccccc1)C(=O)CN1C(=O)N(c2cc(C)cc(C)c2)[C@H]2CS(=O)(=O)C[C@@H]21 20979470 IUFGBXNZUSHLTE-VXKWHMMOSA-N 455.580 2.760 0 40 JFAB COc1ccnc(N2CCC(C(=O)Nc3nc(-c4ccc(NS(C)(=O)=O)cc4)cs3)CC2)n1 23129802 OOIXXBUZFBSTQE-UHFFFAOYSA-N 488.595 2.835 0 40 JFAB CC(=O)c1cccc(S(=O)(=O)NCCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1 23235842 WQPDTAXEBVMWQZ-UHFFFAOYSA-N 483.512 2.925 0 40 JFAB CCOc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(C[C@@H]2CCCO2)C3=O)cc1 25203667 KWFMOMMCCVYLOA-SFHVURJKSA-N 452.463 2.656 0 40 JFAB Cc1ccc(S(=O)(=O)c2nc(S(=O)(=O)CC(=O)N3CCCCC3)sc2Cl)cc1 27489680 COULCRAPVLIEIJ-UHFFFAOYSA-N 463.002 2.724 0 40 JFAB O=C(C1=NN(c2ccccc2)C(=O)CC1)N1CCc2cc(S(=O)(=O)N3CCCCC3)ccc21 30063159 RBGTXKGXAOLXFD-UHFFFAOYSA-N 466.563 2.933 0 40 JFAB Cc1cc(C)n(-c2ccc(NC(=O)CCNS(=O)(=O)c3ccc(Br)cc3)cn2)n1 31218029 LCGQUSYBLHZGLO-UHFFFAOYSA-N 478.372 2.954 0 40 JFAB CCCCN(C)S(=O)(=O)c1ccc(NC(=O)c2ccc(=O)n(Cc3ccccc3)n2)cc1 32976393 AFNIJLUUDYSDDZ-UHFFFAOYSA-N 454.552 2.965 0 40 JFAB CCn1c(SCC(=O)NC2CCCCC2)nnc1[C@@H](CO)NC(=O)c1cccc(Cl)c1 38536827 XVBDQKSFQLYBJV-QGZVFWFLSA-N 466.007 2.956 0 40 JFAB COc1ccc(OCC(=O)Nc2cc(-c3ccc(OC)cc3)nn2[C@@H]2CCS(=O)(=O)C2)cc1 41024864 HLNSRRRIYSUCEP-QGZVFWFLSA-N 471.535 2.944 0 40 JFAB Cn1c(-c2ccc(Cl)cc2)nnc1S(=O)(=O)CC(=O)NCCc1ccc(OC(F)F)cc1 62587332 KEIAXTORCCIJBI-UHFFFAOYSA-N 484.912 2.870 0 40 JFAB CCOC(=O)C1=C(CN2CCC[C@H](C(=O)OCC)C2)NC(=O)N[C@H]1c1ccccc1OCC 67286808 NVGDSRQUOXYCCK-KKSFZXQISA-N 459.543 2.532 0 40 JFAB O=C(CCCCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)C(=O)N1CCC[C@H]1C(=O)N2 96114666 XJNHCXPFCUQEBU-NRFANRHFSA-N 474.521 2.547 0 40 JFAB biogenic CCOc1ccc(/C=c2/sc3nc(=O)c(Cc4ccccc4Cl)nn3c2=O)cc1OC 102467845 QJWPFAYMZASCFY-YBFXNURJSA-N 455.923 2.710 0 40 JFAB CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O 222437108 CFUOBRYSUSNGNM-IBGZPJMESA-N 475.611 2.713 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 223410469 SXBAZJZPJLSDSL-JOCHJYFZSA-N 475.611 2.649 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 224197703 GRDMRIHVNLZMKY-FQEVSTJZSA-N 463.575 2.844 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C 224259434 LMCGMFYRHMGRKN-NRFANRHFSA-N 492.617 2.690 0 40 JFAB CC[C@@H](C(=O)NCc1ccc(CN2CCOCC2)cc1)N(c1cccc(C)c1)S(C)(=O)=O 224579182 OVIRRWFDCGURDU-QHCPKHFHSA-N 459.612 2.688 0 40 JFAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 225045472 WQWUTDZVYRZJHF-MOPGFXCFSA-N 485.606 2.862 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cc1cccc(Br)c1 225620027 NALWHPKTIPHFQR-UHFFFAOYSA-N 469.357 2.660 0 40 JFAB CCc1nccn1CC(=O)N1CC[C@H](Oc2cccc(Cl)c2)[C@@H](CC(=O)N2CCOCC2)C1 257268285 MLABZWMXPDTLFG-RXVVDRJESA-N 474.989 2.644 0 40 JFAB CC(=O)N1[C@@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2S(=O)(=O)c1cn(C)nc1C 257328217 XERXGTSHGMERKS-KHFRZORUSA-N 456.612 2.892 0 40 JFAB Cn1c(=O)n(C)c2cc(NC(=O)CN(c3ccc(F)cc3)S(=O)(=O)c3ccccc3)ccc21 408608506 NPSIMAVBULXHKT-UHFFFAOYSA-N 468.510 2.850 0 40 JFAB CCOc1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1S(=O)(=O)N1CCCC1 408698080 NJVQDALYVZNEJT-UHFFFAOYSA-N 461.559 2.971 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccc(Cl)cc43)c(=O)n2[C@H]1c1ccccc1 409114261 GRLPFFZAIKSTFB-HQMFNGAOSA-N 479.945 2.774 0 40 JFAB O=C(C[C@H](c1ccc(Cl)cc1)n1cccc1)N1CCCN(S(=O)(=O)N2CCCC2)CC1 524735079 SZEQUNVTDAHXDT-OAQYLSRUSA-N 465.019 2.996 0 40 JFAB OC1(CN2CCOC[C@](O)(COc3cc(F)cc(F)c3)C2)CCN(c2ccccc2F)CC1 585281845 CHVJDGAYWRNIHY-DEOSSOPVSA-N 466.500 2.578 0 40 JFAB Cn1c(=O)oc2cc(NC(=O)CN3CCC[C@]4(CC3)CN(Cc3ccccc3)C(=O)O4)ccc21 2037846404 QHAYSPNBLBTTBK-VWLOTQADSA-N 464.522 2.947 0 40 JFAB Cc1ccc(-n2ncc3c(=O)n(CC(=O)N4CCN(c5ccccc5F)CC4)cnc32)cc1C 1330659 IAFODEBYCVXEJS-UHFFFAOYSA-N 460.513 2.687 0 40 JFAB COc1cc(OC)c(NS(=O)(=O)c2cccc(C(=O)O[C@H]3CCOC3=O)c2)cc1Cl 3529711 DHTDJVVCTOBZHQ-HNNXBMFYSA-N 455.872 2.630 0 40 JFAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])o3)c(=O)n2[C@H]1c1cc(Cl)ccc1OC 3771276 JMMIGMOXQXNSLP-YHTSIIMFSA-N 489.893 2.571 0 40 JFAB O=C(COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)NCCN1C(=O)CSC1=O 4058031 OXMOMKWJQNKECQ-UHFFFAOYSA-N 482.440 2.812 0 40 JFAB CC(=O)OC[C@H]1O[C@@H](c2cccc3c2c2ccccc2n3S(=O)(=O)c2ccccc2)[C@@H](O)[C@@H]1O 5760715 JUURWDHVEPLGIB-VGCGRUFVSA-N 481.526 2.756 0 40 JFAB COc1ccccc1OCc1nnc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)n1C 6444336 MBPNBGRVVWLBPO-UHFFFAOYSA-N 469.567 2.970 0 40 JFAB CCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)Nc1nnc(C)s1 6878503 FGLPCRWGTHEKND-UHFFFAOYSA-N 496.416 2.881 0 40 JFAB Cc1ccc([C@H](CC(=O)O)NC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)cc1 8893172 ZCRBSTDFBGWFIU-LZJOCLMNSA-N 460.552 2.739 0 40 JFAB CCC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N(CC)CC)cc2)C1=O 8945303 OZDXDPIOKQQTJX-DEOSSOPVSA-N 486.594 2.903 0 40 JFAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(CCN(C)C)[C@@H]3c1cc(OC)c(OC)c(OC)c1 8995699 ZBYYNRKNOOIEQV-OAQYLSRUSA-N 468.506 2.934 0 40 JFAB O=C(NCc1ccc2c(c1)OCO2)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1 9467510 UJZAHKQLAKTDBS-UHFFFAOYSA-N 454.460 2.875 0 40 JFAB COc1ccc(NC(C)=O)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)c1ccccn1 9469827 OMRVQTJDIWNEKF-JTSKRJEESA-N 496.589 2.816 0 40 JFAB CC1(C)C(=O)Nc2ccccc2N1C(=O)CN1C(=O)N[C@@](C)(c2ccc(OC(F)F)cc2)C1=O 9666628 GDESXSFRXJLKGS-QHCPKHFHSA-N 472.448 2.819 0 40 JFAB CCOC(=O)Cn1c(=O)c2c(nc3n(-c4cccc(C)c4)c(-c4ccccc4)cn23)n(C)c1=O 9713228 GELXCHBRKRTTJQ-UHFFFAOYSA-N 457.490 2.677 0 40 JFAB Cc1cc(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)Nc2ccc(F)cc2)ccc1F 9748441 QOFOEYIQZQDXQF-GOSISDBHSA-N 465.522 2.961 0 40 JFAB COc1cccc(CNC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2ccc(F)cc2C)c1 9749832 HKOONRMWGOCTEW-FQEVSTJZSA-N 491.585 2.509 0 40 JFAB CN(CC(=O)Nc1cccc(F)c1)C(=O)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1 9796621 ZROLEKZDQOCWCC-UHFFFAOYSA-N 499.520 2.744 0 40 JFAB CCNC(=O)Cn1c(CO)cnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 9827431 XUEUONYSAIUUBK-UHFFFAOYSA-N 450.870 2.915 0 40 JFAB Cc1ccc(Cn2ccs/c2=N\C(=O)CCc2c(C)nc(SCC(N)=O)nc2C)cc1 9884758 HOLMSFCSVGFCAQ-ROMGYVFFSA-N 455.609 2.951 0 40 JFAB CNS(=O)(=O)c1cc(C(=O)O[C@@H](C)C(=O)N2c3ccccc3NC(=O)C2(C)C)ccc1Cl 12750250 GZDVUPUEEGQMIG-LBPRGKRZSA-N 479.942 2.557 0 40 JFAB CC(=O)c1cccc(NC(=O)[C@@H](OC(=O)C2=CN3CCS(=O)(=O)N=C3C=C2)c2ccccc2)c1 12865450 JEDRXJVETCPYDT-QFIPXVFZSA-N 479.514 2.610 0 40 JFAB Cc1ccc(Cn2nc(C)c(C(=O)N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)c2C)cc1 12915877 ZTHPUYYHWDRVIA-DEOSSOPVSA-N 474.561 2.981 0 40 JFAB O=C(NC[C@H](c1cccs1)N1CCCC1)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 12936315 FWNUAGOHOSLYFS-LJQANCHMSA-N 472.636 2.862 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)NCc3ccccc3)CC2)cc1C 15940714 ZBAROYQVLXHPFR-LJQANCHMSA-N 458.580 2.952 0 40 JFAB CCCn1cc(C(=O)N2CCN(C(=O)c3ccco3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 16837977 DWCXCJIUXUMYDW-UHFFFAOYSA-N 459.506 2.740 0 40 JFAB Cc1ccc(-c2cc(C(=O)NC[C@H]3CCCO3)c3c(C)nn([C@@H]4CCS(=O)(=O)C4)c3n2)cc1 17051363 IHLQTPZNRPZGIR-RTBURBONSA-N 468.579 2.984 0 40 JFAB CC(C)C(=O)Nc1ccc(S(=O)(=O)NCCn2nc(-c3ccc(F)cc3)ccc2=O)cc1 17113009 HZVQVPPSRCTRPE-UHFFFAOYSA-N 458.515 2.622 0 40 JFAB CCCCn1c(O)c([C@H]2c3cc(Cl)ccc3Oc3[nH]c(=O)n(CCCC)c(=O)c32)c(=O)[nH]c1=O 18039724 BZMANHOGFYJXDB-OAHLLOKOSA-N 488.928 2.632 0 40 JFAB COCCNS(=O)(=O)c1ccc(OCC(=O)N[C@@H](C)c2ccc(OC)c(OC)c2)c(Cl)c1 20023216 ZHJSWFVSOVXINI-AWEZNQCLSA-N 486.974 2.538 0 40 JFAB COc1ccc(N(CC(=O)Nc2ccc(N3CCCC3=O)cc2)S(C)(=O)=O)cc1Cl 20106410 DWYXXHMXFOYRCJ-UHFFFAOYSA-N 451.932 2.880 0 40 JFAB COc1ccccc1N1CCN(C(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)CC1 20236952 YAVLFJLRBBSAOW-UHFFFAOYSA-N 482.400 2.573 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccccc3C(=O)N3CCOCC3)C2)cc1 22258979 OMMZRQXCCYEFTE-IBGZPJMESA-N 471.579 2.507 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2cccc(Cl)c2)S(C)(=O)=O)cc1 22865934 LBBBPIAHCYMDOL-UHFFFAOYSA-N 474.004 2.775 0 40 JFAB CNS(=O)(=O)c1cc(NC(=O)c2cccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)c2)ccc1C 32678706 XXIHZUFDHIQSLN-HZPDHXFCSA-N 479.624 2.822 0 40 JFAB CCn1c(SCC(=O)Nc2nccs2)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1 34702038 YJQOELGJYMWHCV-ZDUSSCGKSA-N 460.585 2.914 0 40 JFAB O=C(CN(Cc1cccs1)C(=O)CN1C(=O)COc2ccccc21)NCc1cccs1 35312450 GJGROGYBYXZSDS-UHFFFAOYSA-N 455.561 2.880 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCN(CC(=O)c2cc(C)n(Cc3ccco3)c2C)CC1 35388457 SRYOSJDHYVJQLG-UHFFFAOYSA-N 460.556 2.540 0 40 JFAB CCOC(=O)c1ccc(NC(=O)[C@@H]2C[C@H]([C@@H](C)O)N[C@]23C(=O)Nc2c3ccc(C)c2C)cc1 35877569 JKOSDNYQCOIACX-YSHIBNCASA-N 451.523 2.625 0 40 JFAB biogenic COc1ccc(-c2cc3c4nn(CC(=O)NCc5ccc(Cl)cc5)c(=O)n4ccn3n2)cc1 38487563 GHQVHXNLUBWTRU-UHFFFAOYSA-N 462.897 2.789 0 40 JFAB COc1ccc(-c2csc(CCNC(=O)CNC(=O)c3cc(OC)c(OC)c(OC)c3)n2)cc1 48302560 XKCUICNDVJVMLK-UHFFFAOYSA-N 485.562 2.933 0 40 JFAB CCOC(=O)N1CCN(C(=O)[C@H]2c3ccccc3C(=O)N(C)[C@H]2c2ccc3c(c2)OCO3)CC1 95480077 HNQHVWQOONRYST-VXKWHMMOSA-N 465.506 2.627 0 40 JFAB O=C(CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(F)cc2)CC1)N1CCc2ccccc2C1 101484373 FHFLJVQFRPPXHH-PUZFROQSSA-N 487.597 2.612 0 40 JFAB C[C@H]1CCCCN1S(=O)(=O)c1cccc(C(=O)O[C@H](C)C(=O)N2CC(=O)Nc3ccccc32)c1 104885614 UNPGIFSMTZIOLB-DLBZAZTESA-N 485.562 2.780 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O 222393421 KUDFIEXNJOURAU-KRWDZBQOSA-N 481.565 2.983 0 40 JFAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1CCCN1CCOCC1 223262845 SLODPFVERBVVNH-ZEQRLZLVSA-N 470.687 2.756 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 223652053 NRVHPTKHROUABS-FQEVSTJZSA-N 459.612 2.931 0 40 JFAB COC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cc(C)n(CCCN2CCOCC2)c1C 223684724 HIZKQVLLSVWWGK-DNQXCXABSA-N 485.654 2.758 0 40 JFAB O=C(CCCOc1ccc(Cl)cc1)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 224462476 HBFSXFNDPVMAMF-UHFFFAOYSA-N 482.986 2.715 0 40 JFAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 225189126 CNEVWSHDLHPKNS-JKSUJKDBSA-N 491.997 2.817 0 40 JFAB Cc1cc(C)c2cc(CN(Cc3nnnn3C[C@H]3CCCO3)C[C@H]3CCCO3)c(O)nc2c1 253499319 YGKFXZLZGALUDQ-WOJBJXKFSA-N 452.559 2.904 0 40 JFAB COc1ccc([C@@H]2CN(C(=O)C(C)(C)NC(=O)Cc3ccccc3F)CCN2C(C)=O)cc1 257284430 PCRMSFLRZCLCMH-QFIPXVFZSA-N 455.530 2.704 0 40 JFAB Cc1cnn(CC(=O)N2CCC[C@@](COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)C2)c1 257326916 WZCSRQQGBSBQQO-XMMPIXPASA-N 474.989 2.782 0 40 JFAB COc1cccc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1 260923992 UVLUYGTWFUMPCA-HXUWFJFHSA-N 489.638 2.693 0 40 JFAB COCCNC(=O)c1ccc2c(c1)[C@@H](C1CCN(C(=O)Cc3cccc(F)c3)CC1)C(=O)N2 585113225 MQULWFWFYWWMIL-HSZRJFAPSA-N 453.514 2.719 0 40 JFAB COCC(=O)N1CCCN(CC(C)C)CCCN(C(=O)CCC(=O)O)Cc2cc(F)ccc21 643572153 AHRCQRHPQWUJHC-UHFFFAOYSA-N 465.566 2.750 0 40 JFAB O=C1Nc2ccccc2[C@@H]1C1CCN(C(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)CC1 1115952294 SSYWOMVHTIZEFG-XDHUDOTRSA-N 461.518 2.785 0 40 JFAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCC(=O)NCc2ccco2)c1 3319313 KEIIQASPNQHYKN-INIZCTEOSA-N 454.504 2.893 0 40 JFAB CC(C)CCNC(=O)CN(C(=O)c1snc(C(N)=O)c1N)c1ccccc1C(F)(F)F 6134022 CVCRZYFQELQAEK-UHFFFAOYSA-N 457.478 2.652 0 40 JFAB COc1ccc(-c2cc(C(=O)NCCc3nc4ccccc4[nH]3)nn2[C@H]2CCS(=O)(=O)C2)cc1 8717931 QXGXIJFBKJDCMS-KRWDZBQOSA-N 479.562 2.767 0 40 JFAB COc1ccc(S(=O)(=O)NC[C@H](c2cccnc2)S(=O)(=O)c2ccc(C)cc2)cc1OC 8718001 KXKDYLXZWRGSPS-JOCHJYFZSA-N 476.576 2.901 0 40 JFAB COc1ccc(NC(=O)COc2ccc(F)c3c2C(=O)C[C@@H]3C)cc1S(=O)(=O)N1CCOCC1 8726439 FITDQYXAYCWQMG-AWEZNQCLSA-N 492.525 2.563 0 40 JFAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CN(C)[C@@H]2CCS(=O)(=O)C2)cc1OC 9076769 ALOGMWJQWSTSCE-AEFFLSMTSA-N 477.608 2.562 0 40 JFAB CCOc1ccc(-c2cc3c(=O)n(CC(=O)NCc4ccc(OC)c(OC)c4)ccn3n2)cc1 9321218 ZXJFXXPHOLUMNW-UHFFFAOYSA-N 462.506 2.895 0 40 JFAB CCOc1ccc(N(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)[C@@H]2C=CS(=O)(=O)C2)cc1 9415850 XKRHDSZLTYFONV-HXUWFJFHSA-N 490.603 2.827 0 40 JFAB O=S(=O)(c1ccc(N2CCCCC2)c(NC(=S)Nc2cccnc2)c1)N1CCOCC1 9444900 LLZXNZMCPJEVSZ-UHFFFAOYSA-N 461.613 2.902 0 40 JFAB O=C(COC(=O)[C@@H]1COc2ccccc2O1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 9493174 XOCARHIWAVPBDN-FQEVSTJZSA-N 494.953 2.836 0 40 JFAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)COc2ccc(-n3cnnn3)cc2)c1 9612975 ILEOKBFIELFCAR-UHFFFAOYSA-N 464.507 2.505 0 40 JFAB Cc1cc2oc(=O)cc(COC(=O)[C@H](NS(=O)(=O)c3ccc(F)cc3)[C@H](C)O)c2cc1Cl 9724206 RCCARZJYTPBTFD-FKIZINRSSA-N 483.901 2.665 0 40 JFAB Nc1c(N(Cc2ccco2)C(=O)C[C@@H]2OC(=O)c3ccccc32)c(=O)[nH]c(=O)n1Cc1ccccc1 9814490 CZHOXPMVVDYPOF-FQEVSTJZSA-N 486.484 2.595 0 40 JFAB CCn1c(=O)c(C(=O)CSc2nncn2-c2cc(C)ccc2C)c(N)n(Cc2ccccc2)c1=O 9877849 HZNSXBDNMYRAJV-UHFFFAOYSA-N 490.589 2.833 0 40 JFAB COc1ccc(OC)c([C@H]2CCCN2C(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCO4)C2=O)c1 10216666 WIVKGIXQRMJMOQ-IQGLISFBSA-N 481.505 2.563 0 40 JFAB CC(C)NS(=O)(=O)Cc1ccccc1CNC(=O)CNC(=O)c1ccc(Cl)cc1Cl 10707603 NIDYZEUTIJUKRX-UHFFFAOYSA-N 472.394 2.867 0 40 JFAB Cn1c(=O)c2ccccc2n2c(COC(=O)C[C@H]3Sc4ccc(Cl)cc4NC3=O)nnc12 11145477 ZVWPWTFKBHHEJV-MRXNPFEDSA-N 469.910 2.781 0 40 JFAB Cc1c(CC(=O)NCC(=O)N[C@@H](C(=O)O)C(C)C)c(=O)oc2c(C)c3oc4c(c3cc12)CCCC4 11865578 QPQAMVVGACPQRQ-JOCHJYFZSA-N 482.533 2.919 0 40 JFAB biogenic COc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4cc(Br)ccc4OC)nc32)cc1 12080837 OOAHJUGNBFSXAL-UHFFFAOYSA-N 470.283 2.654 0 40 JFAB CCN(CC(=O)NCc1cccs1)C(=O)CSc1nnc(CN2CCCCCC2=O)n1CC 12126449 GFDBSMIMHHFTQT-UHFFFAOYSA-N 492.671 2.519 0 40 JFAB Cn1ccc(C(=O)Oc2ccc(C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)cc2)n1 12428172 JJWDFSBIIZWKLV-UHFFFAOYSA-N 456.505 2.905 0 40 JFAB NC(=O)c1nsc(C(=O)N(Cc2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccc(O)cc2)c1N 12474265 IQNQRZNYTDLSAZ-LJQANCHMSA-N 483.550 2.565 0 40 JFAB Cc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NC[C@@H]1CCCO1)c1cccs1 12711197 AENZJKNOHRVWQO-LIRRHRJNSA-N 499.618 2.877 0 40 JFAB CCN1CCN(C(=O)[C@@H](C)OC(=O)c2ccc(NS(=O)(=O)c3ccc(C)c(C)c3)cc2)CC1 13063401 BSVLNOJECMBMSN-LJQANCHMSA-N 473.595 2.814 0 40 JFAB CCOc1cc(Br)c(Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)cc1OCC 13113044 PBLWBSIHNGOFLX-UHFFFAOYSA-N 471.739 2.695 0 40 JFAB CCOC(=O)C1=C(C)n2c(s/c(=C3\C(=O)N(CC)c4ccccc43)c2=O)=N[C@H]1c1ccccc1 13132563 ATEFBOLOCXHDNN-AGGMBTAESA-N 473.554 2.644 0 40 JFAB CCCCN(C(=O)C1CCN(C(=O)c2ccccc2C)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 14720161 KSWLXSMHWIYNSB-UHFFFAOYSA-N 483.613 2.769 0 40 JFAB CSCC[C@@H](NC(=O)C1CCC(CNC(=O)[C@H]2CCCN2C(=O)OC(C)(C)C)CC1)C(=O)O 15959792 ZJQLADLUZMVDDA-OPQOLIRYSA-N 485.647 2.631 0 40 JFAB biogenic O=C(N[C@@H]1CCSc2ccccc21)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc12 16680191 OZROBDXDKNSUMA-HXUWFJFHSA-N 485.587 2.516 0 40 JFAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)NC[C@H]3CCCO3)c12 16992927 XBUZEIBPXGSRTJ-QZTJIDSGSA-N 454.552 2.675 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3c(F)cccc3Cl)CC2)cc1OC 18130142 MLPDBLJUUCKOCX-UHFFFAOYSA-N 456.923 2.572 0 40 JFAB CC(C)CN(C(=O)CSc1nccn1-c1cccc(F)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 19196528 VDWYZWLABFIGCX-UHFFFAOYSA-N 488.589 2.881 0 40 JFAB C[C@H]1CCC[C@H](C)N1C(=O)COc1ccc(C(=O)OCCOc2ccc(S(N)(=O)=O)cc2)cc1 19352239 ZBZFFTOKDYHTRK-ROUUACIJSA-N 490.578 2.738 0 40 JFAB COc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC 20443533 SJOBDBFQFJTUIT-QFIPXVFZSA-N 480.517 2.696 0 40 JFAB O=C(O)C[C@@H]1CCN(C(=O)c2ccc(F)cc2)C[C@@H]1CCN1CCN(c2ccccn2)CC1 20463415 DDFGJFZQXCLOBS-SFTDATJTSA-N 454.546 2.986 0 40 JFAB biogenic,in-vitro COc1cc(OC)cc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)c1 20485943 RBPQOWAOMDOWQI-UHFFFAOYSA-N 458.496 2.621 0 40 JFAB CCN1CCN(CCNC(=O)C2CCC(Cn3c(=S)[nH]c4ccccc4c3=O)CC2)CC1 20644731 IFWKFEUEDMRJNL-UHFFFAOYSA-N 457.644 2.619 0 40 JFAB Cc1ccc(C2=NN(C(=O)CN3CCN(CC(=O)N4CCCC4)CC3)[C@@H](c3ccco3)C2)cc1 22358470 DDPCAZVBPDSUPI-HSZRJFAPSA-N 463.582 2.506 0 40 JFAB Cc1cc(C(=O)CN2CCN([C@H]3CCS(=O)(=O)C3)CC2)c(C)n1CCc1ccc(Cl)cc1 22793742 AHYDNRWPSHYUOS-QFIPXVFZSA-N 478.058 2.988 0 40 JFAB O=S1(=O)CC[C@@H](N2CCN(Cn3nc(-c4cccs4)n(-c4ccccc4)c3=S)CC2)C1 22809006 HVKYOHYGXMBQJF-GOSISDBHSA-N 475.665 2.894 0 40 JFAB COC(=O)c1cc(NC(=O)CN(C)CC(=O)Nc2ccc(OC(F)(F)F)cc2)cc(C(=O)OC)c1 23861494 IJHRLDJXLXFLML-UHFFFAOYSA-N 497.426 2.667 0 40 JFAB COc1ccc([C@@]2(C)NC(=O)N(NC(=O)C3CCN(c4ccc(C(F)(F)F)cn4)CC3)C2=O)cc1 23866566 FTBBPMWVPZAXGX-JOCHJYFZSA-N 491.470 2.824 0 40 JFAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)c1ccc(Cl)c(N2CCCC2=O)c1 24071669 YBAASVKUTTWWFW-QGZVFWFLSA-N 479.002 2.912 0 40 JFAB NS(=O)(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1 25384721 DPGMYXMKGFQFCY-NRFANRHFSA-N 453.520 2.810 0 40 JFAB Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(CS(=O)(=O)N3CCOCC3)cc2)CC1 30869601 ZBLDWOUVPKBOLF-UHFFFAOYSA-N 478.014 2.773 0 40 JFAB CNC(=O)[C@H]1CN(C(=O)c2sc3nc4n(c(=O)c3c2C)CCCCC4)c2ccccc2O1 32772537 RHBIACPRDAXEGV-MRXNPFEDSA-N 452.536 2.647 0 40 JFAB CNC(=O)c1ccc(CNC(=O)N2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)cc1 32803327 DSIDMTXBKGXZFU-UHFFFAOYSA-N 485.393 2.569 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2ncc(Cc3ccccc3)s2)cc1 32988426 HRJRMSMKAKNFNE-CQSZACIVSA-N 458.565 2.998 0 40 JFAB Cc1ccc(-c2cc(C(=O)N3CCC4(CC3)OCCO4)nn2[C@H]2CCS(=O)(=O)C2)cc1C 33325746 ASFHLDOTPMPMRP-IBGZPJMESA-N 459.568 2.506 0 40 JFAB COc1ccc([C@H]2C[C@H](c3ccc(F)cc3)N3NC(NC(=O)CCCC(=O)O)=NC3=N2)cc1 38193034 VHJCGKVAHOHFMD-RTBURBONSA-N 453.474 2.924 0 40 JFAB O=C(CSc1ccc(C(=O)N2CCCC2)cn1)NCC(=O)Nc1ccc(F)c(F)c1F 48312001 SSLHMISIWLQCFG-UHFFFAOYSA-N 452.458 2.582 0 40 JFAB CCCn1cc(C(=O)N2CCCC2)c(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)n1 67337599 JQCJOIIWKQEYAP-UHFFFAOYSA-N 466.007 2.693 0 40 JFAB C[C@H](NC(=O)CN1CCN(CC(=O)Nc2ccccc2Cl)CC1)c1ccc2c(c1)OCO2 96309093 SUKOCINJJWMGGB-INIZCTEOSA-N 458.946 2.502 0 40 JFAB NC(=O)N[C@H](CC(=O)NCCN1C(=O)S/C(=C/c2ccc(F)cc2)C1=O)c1ccccc1 98002861 RUNALUYZWKCABQ-YPOUMIDOSA-N 456.499 2.778 0 40 JFAB COc1cc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(CN(CCc5ccccc5)C(=O)[C@H]24)O3)cc(OC)c1OC 101451133 UCKGLQDSYJPQMF-VOFKYMGDSA-N 464.518 2.676 0 40 JFAB COc1ccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@@H]([C@H]3C2=O)[C@H]2[C@H]3C(=O)N(c5ccc(OC)cc5)C(=O)[C@@H]3[C@H]42)cc1 101996697 JHQCDAUEJOUSCU-SMQFSXJJSA-N 484.508 2.677 0 40 JFAB O=C(O)COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)N2CCCCC2)C1=O 205802770 IDTHLZYINWFSSA-OQLLNIDSSA-N 483.340 2.961 0 40 JFAB COC(=O)c1cn(C(=O)[C@@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c2ccccc12 222604255 WBHMPLMWUWPHQW-CQSZACIVSA-N 458.492 2.694 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O 222627749 WNZJMOOGSPYYGC-SFHVURJKSA-N 463.575 2.844 0 40 JFAB CC[C@@H](C(=O)Nc1nnc(SCC(=O)OC)s1)N(c1cc(C)cc(C)c1)S(C)(=O)=O 223227873 OZGJLHFXGXFDBZ-AWEZNQCLSA-N 472.614 2.603 0 40 JFAB CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 223530720 ZHJDIIKKCGEDNL-FQEVSTJZSA-N 489.638 2.837 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 224528168 HBFRWNCBKNZZJS-OAQYLSRUSA-N 475.611 2.713 0 40 JFAB COc1cccc(CN(C(=O)CN(c2cccc(C)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1 225655298 MABLUQGXHQSCEK-IBGZPJMESA-N 475.611 2.712 0 40 JFAB CCC(=O)N1CCc2cc(S(=O)(=O)N[C@@H](CC)c3ccc(S(C)(=O)=O)cc3)ccc21 225875556 ZRZKDNGWMHDVDU-IBGZPJMESA-N 450.582 2.819 0 40 JFAB CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OC)cc3)c(=O)n2[C@@H]1c1ccc(C(=O)OC)cc1 254347387 IDDDJRUQGQSLNP-JOCHJYFZSA-N 492.553 2.594 0 40 JFAB CCc1ccccc1N(CC(=O)N(Cc1cccc(C)c1)[C@H](CC)C(=O)NC)S(C)(=O)=O 260856049 JETPGTSYGLHCHR-OAQYLSRUSA-N 459.612 2.877 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)cc1C(=O)N1CCOCC1 408620452 JSXITYMOGISSCV-UHFFFAOYSA-N 457.596 2.595 0 40 JFAB O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)C(=O)Nc1cccc(Br)c1 408713333 TXOKPIYVCHFBGY-UHFFFAOYSA-N 480.384 2.879 0 40 JFAB COC(=O)c1ccc(CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2F)cc1 1078281 XCLRBHJNLVMHHR-UHFFFAOYSA-N 468.510 2.700 0 40 JFAB CC1(C)Cc2c(sc3c2c(=O)n(CCc2ccccc2)c2nnc(SCC(N)=O)n32)CO1 2308138 OUILJDFPHYSACK-UHFFFAOYSA-N 469.592 2.777 0 40 JFAB Cn1nnnc1SCC(=O)Nc1ccc2nc(SCC(=O)NC(C)(C)C)sc2c1 2320816 LBCBFXXKROSYGA-UHFFFAOYSA-N 451.603 2.557 0 40 JFAB Cc1[nH]c2ccccc2c1C(=O)COC(=O)[C@H](C)NS(=O)(=O)c1cccc2nsnc12 2660190 ACCNQIYBQFOMPC-LBPRGKRZSA-N 458.521 2.574 0 40 JFAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)NCc1ccc(Cl)cc1 3301684 YXBVNKWQGOPLMT-MOEXGYKKSA-N 486.377 2.731 0 40 JFAB O=C1CN(C(=O)CN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c2ccccc2N1 3353415 TZBHXIPHRGKKAA-UHFFFAOYSA-N 453.852 2.861 0 40 JFAB CCC[C@@H](C(=O)NC(C)(C)C)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(OCC)cc1 6500979 DJWLHUDQQVTXOB-HNNXBMFYSA-N 461.588 2.953 0 40 JFAB COc1cc([C@@H]2NC(=S)N[C@@](O)(C(F)(F)F)[C@H]2C(=O)c2cccs2)cc(OC)c1O 8684310 LMEPSFLTZMBAJG-IGCXYCKISA-N 462.471 2.740 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCC[C@H]1c1ccc2c(c1)OCCO2 8727226 DYXCVGICQLVMLE-NRFANRHFSA-N 472.563 2.764 0 40 JFAB C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)C2CCN(C(=O)/C=C/c3ccccc3)CC2)C1=O 8735934 NJEATLLSVZACGJ-QSRYBZNWSA-N 474.561 2.913 0 40 JFAB O=C(CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)N1CC[C@H]2CCCC[C@@H]2C1 8772457 MSROJPQSVXIONT-QZTJIDSGSA-N 461.584 2.808 0 40 JFAB CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(OC)c(OC)c3)cc2)CC1 8831634 NACVHAVEJKWXFE-UHFFFAOYSA-N 456.568 2.889 0 40 JFAB O=C(CN1C(=O)c2ccccc2C1=O)OCC(=O)c1ccc(OC(F)F)cc1OC(F)F 9464154 GEVAAWPHMSXCDH-UHFFFAOYSA-N 455.316 2.912 0 40 JFAB CCn1c2ccccc2c2cc(NC(=O)C3=NN([C@H]4CCS(=O)(=O)C4)C(=O)CC3)ccc21 9491714 BIRTUYNYVZWUOP-INIZCTEOSA-N 452.536 2.918 0 40 JFAB Nc1nc(SCC(=O)NCc2ccccc2Cl)[nH]c(=O)c1NC(=O)c1ccc(F)cc1 9518078 CJZCLSXTPCKWSI-UHFFFAOYSA-N 461.906 2.805 0 40 JFAB CCOC(=O)N1CCc2c(sc(NC(=O)c3cc(OC)c(OC)c(OC)c3)c2C(N)=O)C1 9638890 KPDRADYGTWTFTM-UHFFFAOYSA-N 463.512 2.640 0 40 JFAB Cn1c(C[C@@H]2CCS(=O)(=O)C2)nnc1SCC(=O)N[C@H](c1ccccc1)c1cccs1 9665638 RASUWVIBCMENNS-MGPUTAFESA-N 476.649 2.852 0 40 JFAB CCCCc1ccc(-n2c(-c3ccccc3)cn3c4c(=O)n(CC(N)=O)c(=O)n(C)c4nc23)cc1 9713398 JQPGCRWAPRIZHG-UHFFFAOYSA-N 470.533 2.634 0 40 JFAB CN(c1ccc(-c2csc(NC(=O)[C@H]3CC(=O)N(Cc4ccco4)C3)n2)cc1)S(C)(=O)=O 9813859 BZYQPUPADNHGFN-HNNXBMFYSA-N 474.564 2.786 0 40 JFAB COc1cc(-c2nnc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3cccs3)o2)cc(OC)c1OC 10186962 RGYSRDJKFBKKOS-ZDUSSCGKSA-N 494.551 2.616 0 40 JFAB Cc1ccc(Cn2c3c(=O)n(C)c(=O)n(C)c3n3c(-c4c(F)cccc4Cl)nnc23)cc1 10968819 YOCYQGISBAGLQP-UHFFFAOYSA-N 452.877 2.898 0 40 JFAB C[C@H]1CN(C(=O)COC(=O)C[C@@H]2c3ccccc3CCN2S(=O)(=O)c2ccccc2)C[C@@H](C)O1 12578486 KDZJNFKNPKHSNK-SELNLUPBSA-N 486.590 2.544 0 40 JFAB CN(C)S(=O)(=O)c1ccc2oc(SCC(=O)c3c[nH]c(C(=O)N4CCCC4)c3)nc2c1 12588183 YHCKOHHWHQXRJS-UHFFFAOYSA-N 462.553 2.617 0 40 JFAB O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)N[C@@H](Cc1ccccc1)c1ccccc1 12801867 IFWBASDZTRRKAH-QHCPKHFHSA-N 465.575 2.733 0 40 JFAB COC(=O)c1ccc(CNC(=O)[C@H](NC(=O)c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1 13098071 PIDZXSYUOCNIFU-HXUWFJFHSA-N 458.511 2.570 0 40 JFAB COc1ccccc1C(=O)NC(=O)COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1 13108802 SJUGSZCPEMDXAA-OAQYLSRUSA-N 460.486 2.536 0 40 JFAB COc1ccc(NC(=O)C2CCN(C(=O)Nc3ccccc3)CC2)cc1S(=O)(=O)N(C)C 13113291 BEOVRLHNBGRBBP-UHFFFAOYSA-N 460.556 2.828 0 40 JFAB C[C@H](c1ccccc1)N1C[C@@H](C(=O)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)CC1=O 13164062 MUPCIRNJDPGNHU-QUCCMNQESA-N 452.530 2.518 0 40 JFAB CCC[C@H](C(=O)NC(C)(C)C)N(C[C@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1 13503192 UVGGJBUAGSHHLR-IEBWSBKVSA-N 488.050 2.709 0 40 JFAB COc1cccc(C2=NN3[C@@H](C2)c2cccc(OC)c2OC32CCN(S(C)(=O)=O)CC2)c1 13787793 DWSWBYQXXDZMBW-FQEVSTJZSA-N 457.552 2.999 0 40 JFAB O=C(c1ccc(NS(=O)(=O)c2ccc(F)c(Cl)c2)cc1)N1CCN(C(=O)C2CC2)CC1 15787932 OYUQCTIVJQJLIB-UHFFFAOYSA-N 465.934 2.974 0 40 JFAB C[C@@H](Sc1nnc(N2CCOCC2)n1-c1cccc(F)c1)C(=O)N1CC(=O)Nc2ccccc21 18539669 YKGIGRWZXMUISY-OAHLLOKOSA-N 482.541 2.709 0 40 JFAB CCOc1ccc(C(=O)Nc2cc3c(cc2N2CCOCC2)n(C)c(=O)n3C)cc1OCC 20178407 DGGDFTJGIIDKDT-UHFFFAOYSA-N 454.527 2.763 0 40 JFAB COc1ccc(CN2CCN(C(=O)CSc3nnc(-c4ccc5c(c4)OCO5)o3)CC2)cc1OC 23937059 BNABYHQLNWRRDZ-UHFFFAOYSA-N 498.561 2.919 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(C(=O)NCC(=O)OCc2nc3ccccc3n2C(F)F)cc1 25380019 OJTSOXNFKQJINM-UHFFFAOYSA-N 494.520 2.935 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)Cc3ccc(Cl)cc3)CC2)c(C)c1 32797466 LCIZRFNJPMRNID-UHFFFAOYSA-N 464.971 2.576 0 40 JFAB Cc1c(NC(=O)CN2C(=O)NC3(CCC(C(C)(C)C)CC3)C2=O)c(=O)n(-c2ccccc2)n1C 32859575 ZHZKBMFSGAJHBE-UHFFFAOYSA-N 467.570 2.950 0 40 JFAB CC(C)c1ccc(N(CC(=O)N2CCN(C(=O)[C@@H]3CCCO3)CC2)S(=O)(=O)c2ccccc2)cc1 32966987 HNRPFMQADYEVOP-DEOSSOPVSA-N 499.633 2.855 0 40 JFAB Cc1ccccc1OCCC(=O)N(CC(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 32985933 VSTYPSFYDMAQHK-UHFFFAOYSA-N 450.539 2.934 0 40 JFAB CN1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)Cc3cccc4ccccc34)cc2)CC1 35681244 ZBVQTSWMUDRUCA-UHFFFAOYSA-N 482.631 2.832 0 40 JFAB COc1ccc(-c2ccc(=O)n(CC(=O)NC3CCN(Cc4ccccc4)CC3)n2)c(F)c1 44901357 XPVSHUHYUDHNKO-UHFFFAOYSA-N 450.514 2.839 0 40 JFAB Cc1ccc(Cn2c(N3CCN(Cc4ccccc4Cl)CC3)nc3c2c(=O)[nH]c(=O)n3C)cc1 56952667 VTXWZPOLRYORST-UHFFFAOYSA-N 478.984 2.756 0 40 JFAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CN2CCN(c3ccccc3O)CC2)c1 62734729 WJJWVASAEMKBGI-UHFFFAOYSA-N 480.590 2.978 0 40 JFAB COc1ccc(Cl)cc1NC(=O)[C@@H]1C[C@H](CC(N)=O)N[C@@]12C(=O)Nc1c(C)cc(Cl)cc12 64197724 BRWUYCPEJAIJGQ-QOAZOABKSA-N 477.348 2.950 0 40 JFAB O=C(c1ccc(F)c(F)c1)N1CC(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)C1 70840901 YHMVKOFRZULLKE-UHFFFAOYSA-N 454.399 2.799 0 40 JFAB CC(C)(C)OC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O[C@@H]1CC(=O)NC1=O 79670069 PXWUZEMOQXMNKP-LEWJYISDSA-N 480.517 2.667 0 40 JFAB O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N/N=C(/c1ccccc1)c1ccncc1 89821329 JNSKZKKVFWDLTR-LVWGJNHUSA-N 467.507 2.875 0 40 JFAB Cn1nccc1[C@H](CC(=O)N1CCOCC1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 96115735 QZESTWWTPVEUSZ-KRWDZBQOSA-N 475.501 2.986 0 40 JFAB biogenic COc1cc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc(OC)c1OC 100203973 VVTHMNLMKPXMCH-KHTISZTLSA-N 497.935 2.797 0 40 JFAB CCCC[C@H](C(=O)OCC(=O)Nc1ccc(F)cc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O 100399366 RFXGNCVBAWVNHX-QONZTIIKSA-N 454.498 2.919 0 40 JFAB COc1ccc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5ccc(Cl)cc5)no4)[C@H]3C2=O)cc1OC 101272292 FQHMTZKDHOTNNN-ZWKOTPCHSA-N 468.857 2.901 0 40 JFAB CC[C@H](C)N(CCNC(=O)c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1)Cc1ccco1 103868960 CZYNOWLCDXWTMI-NDXORKPFSA-N 490.651 2.990 0 40 JFAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 223203364 PWYNSIOGBVAPKD-HXUWFJFHSA-N 485.606 2.862 0 40 JFAB CCCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)CN(C)S(C)(=O)=O 223332313 BXJNHLQOEGVLFH-QHCPKHFHSA-N 459.612 2.954 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@@H](C)c3ccc(S(C)(=O)=O)cc3)C2)cc1 223894855 QOEWJLGNHZYKKY-PKOBYXMFSA-N 464.609 2.677 0 40 JFAB CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 225059620 AVSLQXDOTZUECJ-QGZVFWFLSA-N 481.565 2.717 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)Nc2cccc(-c3nc(C)cc(=O)[nH]3)c2)cc1 226085544 UYPNGYGGDAAAAE-UHFFFAOYSA-N 470.551 2.793 0 40 JFAB C[C@H]1CCCN(c2cc(N3CCCC[C@@H]3C)nc(NC(=S)NCCN3CCOCC3)n2)C1 260735234 GEZAQEZKWRLIJU-OALUTQOASA-N 461.680 2.710 0 40 JFAB COc1ccc(OC[C@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1 260890438 DDUGFKSNLIBHCH-IRXDYDNUSA-N 450.532 2.819 0 40 JFAB CC(=O)N1CCN(CC2(O)CCN(c3ccc(F)cc3)CC2)C[C@@](O)(COc2ccc(C)c(C)c2)C1 585282744 NHOLUKFUMDCQPU-NDEPHWFRSA-N 499.627 2.748 0 40 JFAB C[C@@H](NC(=O)c1sccc1S(=O)(=O)N1CCC(O)CC1)c1ccc(NC(=O)C2CC2)cc1 621141620 RLLNFSBBYMBHMK-CQSZACIVSA-N 477.608 2.733 0 40 JFAB O=C(c1cccnc1)N1CCCCC2(CCN(Cc3ccccc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1 643577959 JHTJIMYKLHRQLI-LOSJGSFVSA-N 495.620 2.645 0 40 JFAB Cc1cccc(CN2CCCCCc3cc(C(=O)N(C)C)ccc3OC[C@@H](O)[C@@H](O)CC2)n1 1615118242 DXJWYVOQTIRTDG-BJKOFHAPSA-N 455.599 2.811 0 40 JFAB O=S(=O)(NC[C@H]1CCCO1)c1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1 691948 HIDDSSCSCVRBSN-OAHLLOKOSA-N 475.386 2.707 0 40 JFAB Cn1c(NC(=O)CSc2nc3ccccc3c(=O)n2-c2cccc3ccccc23)cc(=O)n(C)c1=O 1425262 VZIUEXHOYMGISB-UHFFFAOYSA-N 499.552 2.667 0 40 JFAB Cc1ccc(N2C(=O)C[C@H](N3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)C2=O)cc1 2629392 MBGOMLOMCBJMBK-QHCPKHFHSA-N 463.559 2.787 0 40 JFAB O=C(C[C@H]1N=C2c3ccccc3NC(=S)N2C1=O)N1CCN(c2ccc(Cl)cc2)CC1 2966979 GIGGKKXWGWPLNW-GOSISDBHSA-N 453.955 2.747 0 40 JFAB CC(C)(C)NC(=O)[C@H]1N(c2cccnc2)C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3F)[C@@]3(C)C=C[C@@]12O3 4083304 JSWKVDFMYAQIAI-IKOQJJOSSA-N 478.524 2.819 0 40 JFAB COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N3CCc4ccccc43)cc2c1 6176784 SCFMERLVFXLPGK-AUSIDOKSSA-N 458.522 2.854 0 40 JFAB Cn1c(=O)c2c(nc3n(C[C@H](O)c4ccccc4)c(C45CC6CC(CC(C6)C4)C5)cn23)n(C)c1=O 8662365 UWUXGLFIXCWUKU-KVHHZJNNSA-N 473.577 2.888 0 40 JFAB biogenic,in-vitro O=C(N[C@H](Cc1ccccc1)C(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)c1ccco1 8736157 JRDQFOXGJPZAHO-UOCRBVKVSA-N 493.585 2.766 0 40 JFAB O=C(CCCn1c(=O)oc2ccccc21)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 8965470 JXQZMQNZQDNUNR-UHFFFAOYSA-N 493.951 2.923 0 40 JFAB CC[C@H](C)[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N1CCN(c2ccc(F)cc2)CC1 9338663 PGQWLMFOCLVXCC-KKSFZXQISA-N 458.559 2.628 0 40 JFAB CCOc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2N(C)C)cc1 9492248 KVOWGLOEPNNJSD-UHFFFAOYSA-N 455.602 2.983 0 40 JFAB O=C(N[C@H](Cc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccccc1 9861614 ZJIPRURVCYVDPS-XMMPIXPASA-N 495.576 2.700 0 40 JFAB CCOC(=O)c1ccc(C)c(NC(=O)CN(c2ccc(OC)cc2OC)S(C)(=O)=O)c1 10444758 KOPAEVJBVDWYGQ-UHFFFAOYSA-N 450.513 2.594 0 40 JFAB COc1ccc([C@@H](CC(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)NC(C)=O)cc1 11407643 XQIGGKMKJDNCBC-HSZRJFAPSA-N 473.595 2.754 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(NC(=O)[C@@H]3CC(=O)N(c4ccccc4Cl)C3)CC2)cc1 11555559 HLSBQUDXSABVFG-QGZVFWFLSA-N 475.998 2.971 0 40 JFAB COc1cccc2cc(/C=C/C(=O)OCC(=O)N3c4ccc(S(N)(=O)=O)cc4C[C@@H]3C)oc12 11581199 SJWZSVBBNHFNQX-MRZGDXHCSA-N 470.503 2.623 0 40 JFAB COc1cc2nc(CSCC(=O)N3CCN(c4ccccc4)CC3)[nH]c(=O)c2cc1OC 12324627 YASWHFLBLYRORX-UHFFFAOYSA-N 454.552 2.522 0 40 JFAB CN(C)Cc1ccc(CNC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCCC2)cc1 12594116 MTFIHIQBNXVOII-UHFFFAOYSA-N 458.628 2.919 0 40 JFAB O=C(COc1cccc(Br)c1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 12772684 QNYNTDQPXPHQAY-UHFFFAOYSA-N 453.358 2.502 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3SCC(=O)N3CCCC3)CC2)cc1 14171498 IOAGILBQALOLHU-UHFFFAOYSA-N 487.647 2.856 0 40 JFAB O=C1Nc2ccccc2S[C@@H]1CC(=O)N1CCN(Cc2nc(-c3cccs3)no2)CC1 14481298 BQSGWTRQUSUZSP-QGZVFWFLSA-N 455.565 2.945 0 40 JFAB COc1cccc(NC(=O)[C@@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1 16039410 XWEYFKKVVBFKOL-QGZVFWFLSA-N 459.568 2.548 0 40 JFAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)NC[C@@H]3CCCO3)c12 16992925 XBUZEIBPXGSRTJ-ROUUACIJSA-N 454.552 2.675 0 40 JFAB O=c1[nH]c2cc3c(cc2cc1CN(CCN1CCOCC1)C(=S)Nc1ccccc1)OCO3 19940462 PXZLDDYVSURCMF-UHFFFAOYSA-N 466.563 2.788 0 40 JFAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2cccnc2)cc1Cl 20006052 BNKBDWAMROTHAA-FQEVSTJZSA-N 459.955 2.950 0 40 JFAB COC(=O)[C@@]1(CCSC)N[C@@H](c2ccccc2C)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21 20150772 QGKJXAMFYPSPLC-QILISPFLSA-N 496.585 2.881 0 40 JFAB CCCC(=O)Nc1ccc(OCC(=O)NCc2ccccc2S(=O)(=O)N(C)C)c(C(C)=O)c1 21625139 RIXLYURLKYKMNX-UHFFFAOYSA-N 475.567 2.573 0 40 JFAB C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)Nc1cc(S(C)(=O)=O)ccc1Cl)C2=O 22119390 YJBDQAUEKIGUHE-MPBGBICISA-N 455.964 2.819 0 40 JFAB CCc1ccccc1NC(=O)CN1CCN(Cc2cc(=O)n3cc(Br)ccc3n2)CC1 22792565 PBRAXOGOYDBQKS-UHFFFAOYSA-N 484.398 2.776 0 40 JFAB NC(=O)CC[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)N1CCN(C/C=C/c2ccccc2)CC1 23805029 MOMLPWKYLBAJBY-ZMTJCJBESA-N 468.985 2.562 0 40 JFAB CCOc1ccc(NC(=O)CN(C)S(=O)(=O)c2cccc(C(=O)OC)c2)cc1OCC 24356306 XRBWCHIWUAHMBE-UHFFFAOYSA-N 450.513 2.530 0 40 JFAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCN(C)CC1)c1ccc(C)c(Cl)c1 25767175 PCAKVLWIKWQZSK-UHFFFAOYSA-N 466.003 2.935 0 40 JFAB CCN1CCN(c2ccc(NC(=O)c3cccc(S(=O)(=O)NC[C@H]4CCCO4)c3)c(C)c2)CC1 28731883 PFNDHPYYSIRSQZ-JOCHJYFZSA-N 486.638 2.847 0 40 JFAB C[C@H](NC(=O)CN1C[C@H](C(=O)N2CCCCC2)Oc2ccccc21)c1ccc2c(c1)OCCO2 39992492 FWVDYFNQWJKEFP-MHECFPHRSA-N 465.550 2.915 0 40 JFAB COc1ccc(S(=O)(=O)NCc2ccccc2)c(OC)c1OCC(=O)NCc1ccccc1 45221923 ROSJUYQRCAQJKK-UHFFFAOYSA-N 470.547 2.878 0 40 JFAB CC[C@H]1CCCCN1C(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2sccc21 57428243 GHALCNIESQXJIB-INIZCTEOSA-N 455.536 2.793 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC(C)(C)C)cc1 223122902 XZPCHGLCNIYCFS-FQEVSTJZSA-N 473.639 2.990 0 40 JFAB CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223273138 USGKDAXYKZBDCH-DZFGPLHGSA-N 457.546 2.800 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 223696922 OGHDJGOVDCKGDA-QGZVFWFLSA-N 466.003 2.968 0 40 JFAB CCCSc1nnc(NC(=O)[C@H](C)N(c2ccc(OC)c(OC)c2)S(C)(=O)=O)s1 224445169 SMOOBISNNLMPBJ-NSHDSACASA-N 460.603 2.851 0 40 JFAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C 225589960 LKHNAVGJNKUMMM-QGZVFWFLSA-N 496.580 2.520 0 40 JFAB CNS(=O)(=O)c1ccc(C)c(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1 226072985 IMNVAZXWSAJYHL-UHFFFAOYSA-N 486.015 2.596 0 40 JFAB CC(C)(C)c1ccc2c(c1)N(CC(=O)N1CCCC[C@@H]1c1ccnc3c(C(N)=O)cnn13)C(=O)CO2 257221138 DNQQBTSSHUIMEI-GOSISDBHSA-N 490.564 2.605 0 40 JFAB Cc1ncncc1C(=O)N1CCC(COc2cccc(Cl)c2)(CC(=O)N2CCN(C)CC2)CC1 257288788 PVROPQHRNNFENO-UHFFFAOYSA-N 486.016 2.904 0 40 JFAB O=C(C[C@H]1CN(C(=O)CC2(O)CCCCC2)CC[C@@H]1Oc1ccc(F)cc1)N1CCOCC1 257326335 WWVPAVNBBCOABN-UGKGYDQZSA-N 462.562 2.756 0 40 JFAB COc1cccc(N(CCCC(=O)N[C@H](C)COc2ccccc2OC)S(C)(=O)=O)c1 260769574 PMHABUDFWXNBDC-QGZVFWFLSA-N 450.557 2.834 0 40 JFAB Cc1ccccc1CSCCNC(=O)[C@H](C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 408704241 LECPTYMEZAGFAD-KRWDZBQOSA-N 464.609 2.970 0 40 JFAB O=C(CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)Nc1ccc2[nH]c(=O)c(=O)[nH]c2c1 604404543 DIEHKZGGVSELMQ-VWLOTQADSA-N 495.495 2.750 0 40 JFAB biogenic C[C@H]1CCc2c(sc3ncnc(N4CCN(S(=O)(=O)c5cccc6nonc56)CC4)c23)C1 1372061 RLMSQLNNQDGQAT-ZDUSSCGKSA-N 470.580 2.863 0 40 JFAB COC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC(C)=O)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1 2286516 HWZSKXZCFZSWIH-JCAJYURWSA-N 482.945 2.987 0 40 JFAB CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)[C@H](C(C)C)N2C(=O)c3ccccc3C2=O)c1C 2662271 BJASGNKWYWSFTA-FQEVSTJZSA-N 454.479 2.855 0 40 JFAB O=C(CN1CCN(c2ncccn2)CC1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 4400349 CTQJCMKYFLZBIY-UHFFFAOYSA-N 456.594 2.532 0 40 JFAB COc1ccc(NC(=S)N(CCCO)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1 6136688 HDUMIELPIWSMCT-UHFFFAOYSA-N 455.536 2.889 0 40 JFAB COc1cc2cc([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCCC3)c(=O)[nH]c2cc1OC 6239494 UQKYQUWLAYBIRY-QFIPXVFZSA-N 464.501 2.904 0 40 JFAB CCC(C)(C)NC(=O)[C@H](c1ccc(O)cc1)N(Cc1ccco1)C(=O)c1snc(C(N)=O)c1N 6462194 NJBVVIMFDMSOPV-SFHVURJKSA-N 485.566 2.811 0 40 JFAB O=C(CSc1nnc(CN2CCCC2)n1-c1ccccc1)NC[C@H]1COc2ccccc2O1 8745481 ZWGDNJDBLLDMAK-IBGZPJMESA-N 465.579 2.911 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)C[C@H](NC(=O)c2ccccc2)c2ccccc2)CC1 8774356 HVENNSLZQCYLIH-QFIPXVFZSA-N 496.589 2.686 0 40 JFAB COCCNC(=O)[C@@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(C)C 8791558 HKUFPGQNVOMVRJ-WPFOTENUSA-N 474.561 2.541 0 40 JFAB biogenic C[C@H](Sc1nnc(CCNC(=O)c2ccccc2F)n1C)C(=O)Nc1ccc2c(c1)OCO2 9303225 QWSIUMZEGGIAMZ-ZDUSSCGKSA-N 471.514 2.775 0 40 JFAB CCN(C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C[C@@H]1CCCO1)[C@H]1CCS(=O)(=O)C1 9612575 VBMHNQIQNXJSOH-ROUUACIJSA-N 499.058 2.905 0 40 JFAB O=C(CSc1ccc2c(c1)CCC2)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 9647204 ILGWYOGGVWPCLY-UHFFFAOYSA-N 474.604 2.572 0 40 JFAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)/C=C/c1c(Cl)nc2ccccn12 9789312 JJWMSXZVJCZNOH-KXPUMZMLSA-N 461.975 2.832 0 40 JFAB COc1ccc(NC(=O)CN2CCC[C@H]2c2cccs2)cc1S(=O)(=O)N1CCOCC1 9816854 LUFILQKLEXQESD-KRWDZBQOSA-N 465.597 2.553 0 40 JFAB COc1ccc(C(=O)NCCCSc2ccccc2)cc1S(=O)(=O)N1CCOCC1 9909904 GYWWRQZPIOKLAD-UHFFFAOYSA-N 450.582 2.628 0 40 JFAB C[C@@H](OC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)C(=O)N[C@@H]1CCCC[C@H]1C 10793065 IQEGSSYBEQOCCA-IIDMSEBBSA-N 472.991 2.601 0 40 JFAB CCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)NCCc1nnc2ccccn12 11545695 SACQBRRSDMROSD-UHFFFAOYSA-N 469.501 2.897 0 40 JFAB CCOc1ccc(NC(=O)CSc2nc(-c3ccc(F)cc3)nc3c2c(=O)n(C)c(=O)n3C)cc1 11758193 ZCBUXBQVRMMUKT-UHFFFAOYSA-N 495.536 2.963 0 40 JFAB COc1ccc(N(CC(=O)NCCC(C)C)C(=O)Cn2nnc(-c3ccc(C)cc3)n2)c(OC)c1 12479205 ZSQMKUZMTYQSMN-UHFFFAOYSA-N 480.569 2.861 0 40 JFAB O=C(O)C[C@@H]1CCN(C(=O)Cc2cccs2)C[C@@H]1CCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 12480908 SVKRLVOXESBKNP-XSDIEEQYSA-N 483.634 2.901 0 40 JFAB biogenic,in-vitro COCCCN(C(=O)c1cccc(-n2cccc2)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12523287 URVQAOHIXTZJMS-UHFFFAOYSA-N 473.533 2.641 0 40 JFAB CN(CC(=O)N1CCN(Cc2ccccc2)CC1)C(=O)Cn1c(-c2cscn2)nc2ccccc21 12582211 WDQUTUMDMIICPJ-UHFFFAOYSA-N 488.617 2.963 0 40 JFAB Cc1nnc(SCC(=O)N2CCN(CC(=O)Nc3cccc(F)c3)CC2)n1Cc1ccccc1 12600829 SRGJVZCSIPHWFH-UHFFFAOYSA-N 482.585 2.649 0 40 JFAB Cc1cc(C)n2c(=S)n(CN3CCN(S(=O)(=O)c4cccc(Br)c4)CC3)nc2n1 12630910 PKZCYSVXQUUTGR-UHFFFAOYSA-N 497.444 2.604 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)nc1 12633293 KYGUARCBKWFHLE-UHFFFAOYSA-N 488.635 2.776 0 40 JFAB CC(C)[C@H](NC(=O)C1CCCCC1)C(=O)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 12752131 GRCZHUIPDHZDSS-FQEVSTJZSA-N 470.035 2.894 0 40 JFAB O=C(c1ccc(Cl)cc1)N1CCC[C@@H](C(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)C1 12794776 POJQUULIHIDLIJ-XXBNENTESA-N 497.979 2.703 0 40 JFAB O=c1c2ccccc2cnn1CN1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1 12852443 OPOBQJCHOLKLSH-UHFFFAOYSA-N 497.802 2.776 0 40 JFAB O=C(Nc1ccc(CNC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1)c1ccco1 13049056 XKLKNYMFXBXZGT-UHFFFAOYSA-N 486.525 2.887 0 40 JFAB C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)Nc1cccc(S(=O)(=O)N3CCCCC3)c1)C2=O 13096787 UDGFPNSNMXYXHZ-MZNJEOGPSA-N 490.626 2.937 0 40 JFAB C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 13110068 SCOVJVVBRFVQFM-CQSZACIVSA-N 478.625 2.687 0 40 JFAB CC[C@H](C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1ccccc1C 13151040 FLPMEMQZSCISCD-OAQYLSRUSA-N 469.563 2.995 0 40 JFAB CCc1cccc2c1NC(=O)[C@]21N[C@H](CCSC)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 15959286 OZPDLDAFYHUBIS-YRKFHGTDSA-N 463.603 2.965 0 40 JFAB biogenic CCOc1ncccc1C(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1C 16051012 OBVXDQOTHWKQAL-UHFFFAOYSA-N 461.540 2.759 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOC23CCN(C(=O)C(=O)Nc2ccc(C)cc2C)CC3)cc1 17050816 DTUISXLMWZOEID-UHFFFAOYSA-N 471.579 2.590 0 40 JFAB CCOc1ccc(S(=O)(=O)c2cnc(SCC(=O)NCc3ccccc3)nc2O)cc1 17308139 XGQIQHUCUSUEDW-UHFFFAOYSA-N 459.549 2.822 0 40 JFAB COc1ccc(NC(C)=O)cc1NC(=O)CN1C(=O)N[C@](C)(c2ccccc2Br)C1=O 18417308 WJBRGUGERMPZJG-OAQYLSRUSA-N 489.326 2.822 0 40 JFAB CCOC(=O)c1c(NC(=O)CSc2nc(O)c(NC(C)=O)c(=O)[nH]2)sc2c1CCCCC2 20168348 OEROCBBQDPGPRZ-UHFFFAOYSA-N 480.568 2.672 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N(C)Cc3ccc(OC)c(OC)c3)C2)cc1 20450590 PTZXSAOMPUFFNU-GOSISDBHSA-N 462.568 2.772 0 40 JFAB O=C(C[C@H](NCCN[C@@H](CC(=O)c1ccc(Cl)cc1)C(=O)O)C(=O)O)c1ccc(Cl)cc1 20469945 OCBJTIABVMOPJL-ROUUACIJSA-N 481.332 2.925 0 40 JFAB COc1ccc(N2C(=O)CS[C@@]23C(=O)N(CC(=O)NCc2ccco2)c2ccccc23)cc1 20574182 IWDJLVOLAGHDBI-DEOSSOPVSA-N 463.515 2.884 0 40 JFAB CN1CCN(C(=O)CCCc2cn(CN3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)c3ccccc23)CC1 20759976 MRTBIIFCQDOGCZ-LADGPHEKSA-N 487.648 2.977 0 40 JFAB biogenic COCCn1c(C)cc(O)c([C@H](c2ccc(OC)c(OC)c2)N2CCN(c3ccccn3)CC2)c1=O 22697801 NEZBEMWIGBQCDJ-SANMLTNESA-N 494.592 2.833 0 40 JFAB COc1cc(-c2cc(C(=O)OCC(=O)N3CCNC3=O)c3ccccc3n2)cc(OC)c1OC 24906116 PVCJDYUSAKVGEO-UHFFFAOYSA-N 465.462 2.636 0 40 JFAB CCn1c(SCC(=O)N2CCN(C)CC2)nnc1[C@H](NC(=O)c1ccc(C)cc1)C(C)C 25180774 KWOORDSBFGFXHU-HXUWFJFHSA-N 458.632 2.600 0 40 JFAB C[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 26685090 VMPOHSKTOIGCHY-RNXZQOMOSA-N 494.057 2.894 0 40 JFAB CCN1C(=O)C(=O)N(CC(=O)N2N=C3/C(=C\c4ccco4)CCC[C@@H]3[C@@H]2c2ccco2)C1=O 33477477 LYTVDZFYWCCAOU-AWMLIUIVSA-N 450.451 2.806 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCN(CC(=O)N2CC[C@H](C)Sc3ccccc32)CC1 35388417 AZTAWKCEUTZRMN-HNNXBMFYSA-N 464.613 2.515 0 40 JFAB CN(C)S(=O)(=O)c1ccc(C(=O)COC(=O)c2nn(-c3ccc(F)cc3)c3c2CCC3)cc1 40034432 CFWMTBGBNKDZAT-UHFFFAOYSA-N 471.510 2.790 0 40 JFAB CC(C)Oc1ccc(CCCNC(=O)c2ccc(CS(=O)(=O)N3CCOCC3)cc2)cc1 44839728 BXIODOWXXWOOBS-UHFFFAOYSA-N 460.596 2.998 0 40 JFAB COc1ccc(NC(=O)Cn2c(C)cc(C)c(S(=O)(=O)c3ccccc3)c2=O)cc1OC 64838476 YAWYUUCZUIMGTB-UHFFFAOYSA-N 456.520 2.954 0 40 JFAB Cn1c(-c2ccccc2)c(C(=O)CN2CCN([C@H]3CCS(=O)(=O)C3)CC2)c2ccccc21 95385652 LHOKTAZMTPBLHQ-FQEVSTJZSA-N 451.592 2.833 0 40 JFAB O=C(c1ccc2cc[nH]c2c1)N1CCN(C(=O)c2nnn3c2CO[C@@H](c2ccccc2)C3)CC1 97112170 SHDMTJHVNBEUAZ-JOCHJYFZSA-N 456.506 2.629 0 40 JFAB CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 222909765 DMISRYZADJWHCY-IBGZPJMESA-N 459.612 2.782 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 222945915 FJIYLYSAKZXDPZ-IBGZPJMESA-N 469.966 2.799 0 40 JFAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)NCCCc1ccc(OC)c(OC)c1 223156467 NIPJICFTWSCOHE-UHFFFAOYSA-N 464.584 2.644 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 223655965 YGMWPUCCCOVHES-FQEVSTJZSA-N 459.612 2.931 0 40 JFAB C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 224461573 MMHIXTXDLGICIF-LJQANCHMSA-N 490.622 2.968 0 40 JFAB C[C@H](C(=O)NCc1cccc(CN2CCOCC2)c1)N(c1cccc(Cl)c1)S(C)(=O)=O 224724896 GDQLVPGGFOVZTF-QGZVFWFLSA-N 466.003 2.643 0 40 JFAB COc1ccc(S(=O)(=O)N(CC(=O)NC[C@@H]2COc3ccccc3O2)c2ccc(F)cc2)cc1 225249826 BCOZXDXVYNFFAI-HXUWFJFHSA-N 486.521 2.986 0 40 JFAB COC(=O)c1cc(OC)cc(OC)c1C(=O)c1c(OC)cc2c(c1O)[C@H]1CC[C@@H](O)[C@@](C)(O2)O1 225456892 XKQFWJXMPAGPGP-UYEWZUNWSA-N 474.462 2.757 0 40 JFAB biogenic,in-vitro CC[C@H](NS(=O)(=O)c1ccc2c(c1)sc(=O)n2CC)c1ccc(S(C)(=O)=O)cc1 225698036 FKBYITUOEHVRDM-INIZCTEOSA-N 454.595 2.916 0 40 JFAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NC[C@H]3COc4ccccc4O3)Oc3ccccc32)cc1 260893013 FZSRWSHUSAOEAF-MHECFPHRSA-N 496.541 2.608 0 40 JFAB NC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)CC1 408562121 XXURRQICOKHQIG-UHFFFAOYSA-N 486.377 2.897 0 40 JFAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccccc3)S(C)(=O)=O)cc2)cc1 408927285 UXOIIYOPSKJGLY-UHFFFAOYSA-N 489.575 2.901 0 40 JFAB CC(=O)N1CCCN(C)CCN(C(=O)CCn2c(C)nc3ccccc3c2=O)Cc2ccccc21 643557507 OIBPRRCHLHZCJI-UHFFFAOYSA-N 475.593 2.812 0 40 JFAB O=C(CC1CC1)N1CCCCC2(CCN(Cc3ccccc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1 643578578 YXDLPSJUYKCMJD-BJKOFHAPSA-N 472.626 2.737 0 40 JFAB O=C1N[C@H]2CCN(C(=O)CC3CC3)C[C@H]2CC=CCC2(CCOCC2)C(=O)N[C@@H]1Cc1ccccc1 2037884875 DGQCPVFAUKYQEW-DSNGMDLFSA-N 493.648 2.994 0 40 JFAB CCOC(=O)C1=C(N)OC(C)=C(C(=O)OC(C)C)[C@@]12C(=O)Nc1ccc(Br)cc12 850925 WDABIPYBLNUVLE-HXUWFJFHSA-N 465.300 2.628 0 40 JFAB O=C(COC(=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(Cl)cc1)c1cccc(Cl)c1 2662633 SFDSGBWVDDDJEM-RDJZCZTQSA-N 458.319 2.543 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3C)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 8424819 HYBIVEZZMJHOTK-NWKGEQBZSA-N 492.553 2.844 0 40 JFAB COc1ccc(C)cc1S(=O)(=O)N(CCc1ccccc1)CC(=O)NCc1ccncc1 9192577 FDJPALOGPVWAQW-UHFFFAOYSA-N 453.564 2.948 0 40 JFAB COc1cc(NC(=O)Cn2ccn3nc(-c4ccc(OC)c(OC)c4)cc3c2=O)cc(OC)c1 9327530 ZSYYTMZGCYMYJL-UHFFFAOYSA-N 464.478 2.836 0 40 JFAB CCn1c(SCc2nc3c(C)cccc3c(=O)[nH]2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9466959 BHTZBHXXGUALCS-UHFFFAOYSA-N 499.618 2.914 0 40 JFAB CC(C)[C@@H](C(=O)O[C@H](C)C(=O)Nc1ccc(N2CCOCC2)cc1)N1C(=O)c2ccccc2C1=O 9491917 OTZBJYFFSQLCEJ-VGSWGCGISA-N 479.533 2.714 0 40 JFAB Cc1c(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCN(C)CC2)oc2ccccc12 9492449 FFZHZJUHRZQDPD-UHFFFAOYSA-N 498.605 2.766 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)Cn1c(C)nc2ccccc2c1=O 9530624 HUGKYPNJCOTDNE-UHFFFAOYSA-N 484.578 2.917 0 40 JFAB O=C1Nc2ccccc2S[C@H]1CC(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 9535841 OXPYZDWSOAZXRX-XIJQHFHMSA-N 457.577 2.634 0 40 JFAB O=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)OCc1cc(=O)n2cc(Br)ccc2n1 9612455 KCOYIPOTRHPELI-UHFFFAOYSA-N 474.355 2.833 0 40 JFAB CCNc1ccc(S(=O)(=O)C(F)(F)F)cc1NS(=O)(=O)c1ccc2c(c1)OCCO2 9613314 MOTWIDKCZCMXGN-UHFFFAOYSA-N 466.459 2.984 0 40 JFAB CC(C)[C@@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)OCC(=O)N1c2ccccc2NC(=O)C1(C)C 9635000 GTDGVTQWDFCRLU-JXVRESAISA-N 499.589 2.908 0 40 JFAB COc1cc(C(=O)N[C@H](C(=O)Nc2ccccc2C(=O)NC2CC2)C(C)C)cc(OC)c1OC 9729180 HPPDOKJBXVMJPO-NRFANRHFSA-N 469.538 2.998 0 40 JFAB Cc1cc(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)NCCc2ccccc2)ccc1F 9748640 HABDMICEAYECRR-HXUWFJFHSA-N 475.586 2.543 0 40 JFAB COc1cc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)[C@@H]2C(=O)c2ccccc2)cc(OC)c1OC 11859116 YCKJNMILXDCOQM-TWOQFEAHSA-N 454.401 2.816 0 40 JFAB Cc1cc2c(cc1S(=O)(=O)Nc1ccccc1C(=O)NCCOc1ccccc1)n(C)c(=O)n2C 12446850 HOLMRJZTBMCNLT-UHFFFAOYSA-N 494.573 2.795 0 40 JFAB CN(C[C@H]1COc2ccccc2O1)C(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 12682173 OQEOTXYSCZJERN-NRFANRHFSA-N 471.513 2.780 0 40 JFAB O=S(=O)(c1ccccc1Cl)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1 12765888 OYNDMMWDAMXSNB-UHFFFAOYSA-N 454.943 2.980 0 40 JFAB CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O 12888325 WQEIPNVUCRYBFD-DLPLYFIVSA-N 462.506 2.570 0 40 JFAB biogenic CCCN(Cc1nnc(-c2ccco2)o1)C(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 13020184 FKJKQHGXAFVETE-OAHLLOKOSA-N 452.467 2.893 0 40 JFAB COc1ccc(C[C@H](NC(C)=O)C(=O)NC2CCN(C(=O)Nc3cccc(F)c3)CC2)cc1OC 13085440 RYLASQXIZPOYKG-NRFANRHFSA-N 486.544 2.703 0 40 JFAB O=S(=O)(c1ccc(Cl)c(NC(=S)N[C@@H]2CCN(Cc3ccccc3)C2)c1)N1CCOCC1 14118796 JCGSXJRNERILMH-GOSISDBHSA-N 495.070 2.922 0 40 JFAB CCN1CCN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)CC1 14135566 LXTPTVOHQNIREO-UHFFFAOYSA-N 480.428 2.804 0 40 JFAB Cc1sc(NC(=O)C2CC2)c(C(=O)O[C@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)c1C 15512975 MPJOJTZHHHEBKC-LLVKDONJSA-N 465.553 2.545 0 40 JFAB COc1ccc(NC(=O)CN(C)C(=O)[C@H](CCSC)N2C(=O)c3ccccc3C2=O)cc1 15968680 OQRPRLWGVJOYEO-IBGZPJMESA-N 455.536 2.510 0 40 JFAB COc1ccc(N2C[C@@H](C(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)CC2=O)c(OC)c1 16043927 SMXGRHLHMHUZLT-HNNXBMFYSA-N 478.471 2.819 0 40 JFAB CN(C)C(=O)c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccc(Br)cc3)C2=O)cc1 16287355 VXNZTKCOCAXKFQ-OAQYLSRUSA-N 473.327 2.557 0 40 JFAB NCCCC[C@@H](C(=O)NCC(=O)O)N(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1 17127836 QTEKROQPHXDFBL-FQEVSTJZSA-N 471.510 2.660 0 40 JFAB COc1ccc(S[C@@H](C)C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)cc1 20105250 SZQIVWVBYGEVDU-HNNXBMFYSA-N 466.581 2.844 0 40 JFAB CC(C)(C)OC(=O)[C@@H]1CCN1C(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C 22053600 XXDZPOFHAISDCM-MSOLQXFVSA-N 462.543 2.956 0 40 JFAB COc1ccc(Cl)cc1NC(=O)C(=O)NCCc1ccc(S(=O)(=O)N2CCCCC2)cc1 22229248 JYGTYJLDMCCLSS-UHFFFAOYSA-N 479.986 2.821 0 40 JFAB CN(CC(=O)N1CCN(Cc2ccccc2)CC1)C(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1 23763451 HXXAMDXCAPZIQB-OUKQBFOZSA-N 488.632 2.741 0 40 JFAB CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(NC(=O)[C@@H](C)n2cncn2)cc1 31138508 GDPPSVTZYSVUGB-QRQCRPRQSA-N 459.510 2.645 0 40 JFAB O=C(c1cc(-c2cccs2)n([C@@H]2CCS(=O)(=O)C2)n1)N1CCN(Cc2ccccc2)CC1 33325381 YYEJUNMXKBQEHD-LJQANCHMSA-N 470.620 2.929 0 40 JFAB O=C(COC(=O)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)NCCCN1CCCC1=O 33534734 JXHYAYMVVMTHEX-UHFFFAOYSA-N 464.497 2.964 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1NC(=O)Cc1csc(-c2ccsc2)n1 35399995 KQSZWELLCNACFN-UHFFFAOYSA-N 492.648 2.998 0 40 JFAB O=C(NC[C@@H](NS(=O)(=O)c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 35529469 RJLJTSZSIHKGJS-JOCHJYFZSA-N 466.515 2.957 0 40 JFAB CCOC(=O)Nc1ccc2c(CN3CCN(S(=O)(=O)c4cccs4)CC3)cc(=O)oc2c1 36407362 OZYZIRMQJHOCHB-UHFFFAOYSA-N 477.564 2.929 0 40 JFAB COc1ccc(NC(=O)Cn2nc3c4cc(-c5ccc(F)cc5)nn4ccn3c2=O)c(OC)c1 38487188 NRQSLBWIIHDNLO-UHFFFAOYSA-N 462.441 2.606 0 40 JFAB O=c1c2cnc(N3CCN(Cc4ccccc4)CC3)nc2ccn1Cc1ccc2c(c1)OCO2 39404024 UZLYJNRZKVCOOK-UHFFFAOYSA-N 455.518 2.891 0 40 JFAB COc1ccccc1CNC(=O)C(=O)NC[C@H](c1ccco1)N1CCN(c2ccccc2F)CC1 56945867 KYNABAYXCAFFGA-JOCHJYFZSA-N 480.540 2.723 0 40 JFAB CCn1nc(C)c2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2CC(=O)Nc1cccc(C(C)=O)c1 64817680 MIWMTGDLPPZTIU-UHFFFAOYSA-N 477.496 2.717 0 40 JFAB CCCCN(C)C(=O)c1cn(C)nc1S(=O)(=O)N1CCN(c2cc(Cl)ccc2C)CC1 67337882 XPLJXYUBOHOFRC-UHFFFAOYSA-N 468.023 2.765 0 40 JFAB CC[C@H](Cn1nc(-c2ccc(OC)cc2)ccc1=O)NC(=O)Cc1nn(CC)c(=O)c2ccccc12 72337909 GVTHNNACBNOPAH-LJQANCHMSA-N 487.560 2.786 0 40 JFAB O=C(O)Cn1cc([C@H](C(=O)O)N2CCCN(c3ncccn3)CC2)c2ccc(Br)cc21 105693947 QEEKQMRBJSURKU-LJQANCHMSA-N 488.342 2.616 0 40 JFAB COc1ccc([C@@H]2Nc3c(C(N)=O)cnn3[C@](C)(O)[C@@H]2C(=O)Nc2ccc(C)cc2C)cc1OC 106937436 CNTOCFSPUUJOIK-STWLZBDKSA-N 479.537 2.703 0 40 JFAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C(N)=O)CC2)c2ccc(Cl)cc2C)cc1 145148915 OOYIOKCBOWCGRR-UHFFFAOYSA-N 463.987 2.876 0 40 JFAB CCSc1nnc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCOCC3)c2)s1 223852385 CPYIHAXZZDUIGV-UHFFFAOYSA-N 460.628 2.645 0 40 JFAB Cc1nccn1Cc1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 224347995 IWEDTKVPYAXFQY-UHFFFAOYSA-N 468.579 2.833 0 40 JFAB COc1ccccc1OCCNC(=O)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 224385779 GJHMZBBITMGKGV-OAQYLSRUSA-N 460.596 2.865 0 40 JFAB COc1ccc(O[C@H](C)C(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 224386884 VZLAYRHPYTWREZ-GOSISDBHSA-N 462.568 2.832 0 40 JFAB Cc1cccc(-c2noc(CNS(=O)(=O)c3nnc(NC(=O)c4ccccc4)s3)n2)c1 224947460 PQABADXUXYRSIJ-UHFFFAOYSA-N 456.509 2.627 0 40 JFAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225041971 GPYDUNGEBSCEKV-KIZRIRGWSA-N 453.583 2.968 0 40 JFAB Cc1ccccc1N(CCCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)S(C)(=O)=O 225822539 IISYVISPMMZKMF-UHFFFAOYSA-N 473.595 2.614 0 40 JFAB CC1CCN(c2cc(N3CCC[C@@H](C)C3)nc(NC(=S)NCCN3CCOCC3)n2)CC1 225904007 GRIKCCQSBVRGMN-LJQANCHMSA-N 461.680 2.568 0 40 JFAB O=C(c1cccc(OCCN2CCOCC2)c1)N1CC[C@]2(C1)CN(c1cccc(F)c1)C(=O)O2 257313057 UQUXKVKRYYGERI-VWLOTQADSA-N 469.513 2.778 0 40 JFAB CCc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@H](CC)C(=O)NC)S(C)(=O)=O)cc1 260860767 SSAALWGJBUNOMQ-JOCHJYFZSA-N 475.611 2.577 0 40 JFAB Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@H](C(=O)NC[C@H]1COc3ccccc3O1)O2 260913007 ZJYAZOGOXNEZNP-MHECFPHRSA-N 480.542 2.908 0 40 JFAB CCCNS(=O)(=O)c1ccc(CCC(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)cc1 408598400 ZVSSKAOJCREHJN-UHFFFAOYSA-N 464.540 2.750 0 40 JFAB COc1cc([C@@H]2C3=C(CN(C(C)=O)C3=O)Nc3cccc4c3c2cn4C)ccc1OCC(=O)O 604405392 ZXWCERGPPZORAY-QFIPXVFZSA-N 461.474 2.851 0 40 JFAB biogenic COc1cc([C@@H](CC(=O)NC2CCN(CC3CC3)CC2)c2oc(C)cc(=O)c2O)ccc1O 604406350 OBJKRNDVJXRUCQ-LJQANCHMSA-N 456.539 2.881 0 40 JFAB biogenic CCCN1CC(=O)N2CC[C@@H](CC(=O)N3CCOCC3)[C@@H](C=CCOc3ccccc3C1)C2 958317663 AZIDBNOGQBLOKM-VXKWHMMOSA-N 455.599 2.561 0 40 JFAB CCc1nc2ccccc2n(CCOCCOCCn2c(=O)c(CC)nc3ccccc32)c1=O 2453707 YWBZJDHCXLSNFR-UHFFFAOYSA-N 462.550 2.965 0 40 JFAB Cc1cccc(N(CC(=O)NC2CCCC2)C(=O)C[S@@](=O)CC(=O)Nc2ccc3c(c2)OCO3)c1 4411390 WNSBLEIZGDYXMW-PGUFJCEWSA-N 499.589 2.503 0 40 JFAB C[C@@H]1c2cc3c(cc2C2(CCCC2)CN1CC(=O)Nc1ccc(S(N)(=O)=O)cc1)OCCO3 8709151 LBFWIAQNTMBMRE-MRXNPFEDSA-N 471.579 2.932 0 40 JFAB O=C(COC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F)NC1CCCCC1 8829702 BNEZTBCMTZDSLS-FQEVSTJZSA-N 462.543 2.707 0 40 JFAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 8855669 IRSONPOYIYBEEB-UHFFFAOYSA-N 464.503 2.869 0 40 JFAB CCc1cccc(C)c1NC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc12 8862518 OUWWYRHJHMTUFA-UHFFFAOYSA-N 455.536 2.672 0 40 JFAB CCOC(=O)c1ccc(NC(=O)[C@@H]2C[C@H]([C@@H](C)O)N[C@]23C(=O)Nc2c(C)cc(C)cc23)cc1 8994444 VLLZQAAEDQPPCC-YSHIBNCASA-N 451.523 2.625 0 40 JFAB biogenic CCN(CC)C(=O)CSc1nnc(S[C@@H](C)C(=O)Nc2ccc(C(N)=O)cc2)s1 9052276 LMHOTSZPXJLHIA-NSHDSACASA-N 453.615 2.717 0 40 JFAB O=C(NCCCN1CCCC1=O)C1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1 9119656 HKIMNAGFEIPRQY-UHFFFAOYSA-N 462.399 2.523 0 40 JFAB CNC(=O)[C@@H](C)Sc1nnc(-c2cccc(S(=O)(=O)N3CCCC3)c2)n1-c1ccccc1 9208805 SVOVRCMPUZAIQH-MRXNPFEDSA-N 471.608 2.945 0 40 JFAB O=C(COC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1)N[C@H]1CCS(=O)(=O)C1 9285812 RMGHIUJYZUPVOQ-HNNXBMFYSA-N 456.442 2.909 0 40 JFAB CSCC[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)N1CCCCCC1 9303958 LFMSEUMCRXFRAN-NRFANRHFSA-N 481.684 2.728 0 40 JFAB C[C@@H](c1ccc(S(N)(=O)=O)cc1)N(C)C(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1 9536918 YPDQZQDJFXILKT-KRWDZBQOSA-N 487.603 2.992 0 40 JFAB O=C(Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2ncccc21)N1CCN(c2ccccc2)CC1 9573870 CBINELJMWVBPBV-UHFFFAOYSA-N 489.963 2.609 0 40 JFAB COc1ccc(CNC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1 9631488 IVCDSFGYRSHNIL-UHFFFAOYSA-N 495.601 2.778 0 40 JFAB O=C(CCc1nc(-c2cccs2)no1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 9638116 FDAZYSDAFUUIFW-UHFFFAOYSA-N 472.592 2.753 0 40 JFAB Cc1cc(-n2c(C)cc(/C=C/C(=O)N3CCN(Cc4cc(=O)n5ccsc5n4)CC3)c2C)no1 9884035 HMXFXLVZSHLYDF-SNAWJCMRSA-N 478.578 2.818 0 40 JFAB O=C(CCNC(=O)c1ccc(Br)cc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 12850981 CEVNPTNMCLRGCW-UHFFFAOYSA-N 480.384 2.992 0 40 JFAB CCn1c(=O)c(C)nc2cc(C(=O)NN3C(=O)NC(c4ccccc4)(c4ccccc4)C3=O)ccc21 13115657 SNTQTMPVOZOYOS-UHFFFAOYSA-N 481.512 2.865 0 40 JFAB Cc1ccc(S(=O)(=O)CCc2nnc(NC(=O)CCCC(=O)Nc3cc(C)on3)s2)cc1 13471094 VXLCFDZVPXIZRV-UHFFFAOYSA-N 477.568 2.907 0 40 JFAB CC(C)[C@@H](C(=O)NCc1ccccc1)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccccc1 13502745 QBDVJUBSAIZEDE-DEOSSOPVSA-N 483.590 2.928 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3F)c(=O)n2[C@@H]1c1ccc(OC)cc1 13590921 JXQDOZNOAZTLQD-UBXANZILSA-N 452.507 2.946 0 40 JFAB COc1ccc(N(CC(=O)NCCCN2CCCCC2)S(=O)(=O)c2ccccc2)cc1OC 13673954 KVYHQKJAYRDTIF-UHFFFAOYSA-N 475.611 2.891 0 40 JFAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)[C@@H]1CC(=O)N(Cc2ccccc2Cl)C1 14068619 XATSGUVMWQEMBC-RTBURBONSA-N 493.029 2.520 0 40 JFAB COc1ccc([C@H](CNC(=O)c2ccc(OC)c(S(=O)(=O)NC(C)C)c2)N2CCCC2)cc1 14241218 OCSXMTXOZRZBGK-NRFANRHFSA-N 475.611 2.957 0 40 JFAB CCOc1ccc(OCCNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1 14245471 KACNZUFBQSEZMQ-KRWDZBQOSA-N 450.532 2.820 0 40 JFAB CN(C(=O)CSc1nnc(CN(c2ccccc2)S(C)(=O)=O)n1C)C1CCCCC1 15019761 WQAGOCHPKXHSNS-UHFFFAOYSA-N 451.618 2.665 0 40 JFAB Cc1ccc(NC(=O)CN(C)Cc2nc3ccccc3c(=O)[nH]2)cc1S(=O)(=O)N1CCCCCC1 16555855 HRZJMUSTVQTSTB-UHFFFAOYSA-N 497.621 2.867 0 40 JFAB O=C(CN1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)Nc1ccc2ccccc2c1 19077319 DOEKACGKQXIVMJ-UHFFFAOYSA-N 467.576 2.790 0 40 JFAB CCOC(=O)[C@H]1C(=O)N(CCOC)c2nc3ccccc3n2[C@@H]1c1ccc(OC)c(OC)c1OC 20802450 KQFAEYZCVZTHMX-WOJBJXKFSA-N 483.521 2.824 0 40 JFAB O=C(CSc1nc(=O)n(CCCN2CCOCC2)c2c1CCCC2)N1CCc2ccccc21 22909247 HNOSSUCUUHSZJR-UHFFFAOYSA-N 468.623 2.526 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(NC(=O)CCc3c(C)nc4c(c(C)nn4C)c3C)CC2)cc1 25082672 CMTVKHKODIDCMA-UHFFFAOYSA-N 499.637 2.804 0 40 JFAB NC(=O)Cc1ccc(NC(=O)c2cccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)c2)cc1 30016841 CHLAFKNRWGZOHB-UHFFFAOYSA-N 481.530 2.929 0 40 JFAB Cc1nc2c(C(=O)NC[C@@H]3CCCO3)nc(-c3cccs3)cc2n1[C@@H]1CCS(=O)(=O)C1 32616372 PEOHOQFDOFEHFB-CABCVRRESA-N 460.581 2.737 0 40 JFAB CCOC(=O)c1ccc(S(=O)(=O)N2CCNC(=O)[C@@H]2c2c(C)nn(-c3ccccc3)c2C)cc1 32738638 LYRUHCNPQHAYJB-QFIPXVFZSA-N 482.562 2.528 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc([C@@H](C)NC(=O)CCn2ncc(=O)c3ccccc32)cc1 32820209 NOGDQWIGXJHNOK-QGZVFWFLSA-N 456.568 2.695 0 40 JFAB Cc1ccc(NS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)cc1I 32906704 ZUGWTROYEZARPK-UHFFFAOYSA-N 451.307 2.804 0 40 JFAB O=C(COc1cccc2cccnc12)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 32941949 SSEUHJZDSMJRKF-UHFFFAOYSA-N 461.927 2.927 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1OCC 40005769 MFRSSMYADWURBT-UHFFFAOYSA-N 482.624 2.878 0 40 JFAB Cc1cccc(-c2nn3c(=O)cc(CN4CCN(S(=O)(=O)c5cccs5)CC4)nc3s2)c1 41077541 ZTNYVPJKWOBIIL-UHFFFAOYSA-N 487.632 2.694 0 40 JFAB COc1cc(S(=O)(=O)NC[C@@H](C)NS(=O)(=O)c2ccc(Cl)c(OC)c2)ccc1Cl 54363267 QSHFBUYXGNAGOR-LLVKDONJSA-N 483.395 2.656 0 40 JFAB CCOC(=O)C1=C(CN2CCN(C(=O)OC(C)(C)C)CC2)NC(=O)N[C@@H]1c1ccc(F)cc1 57478283 CUNRYTXOCDKEAK-LJQANCHMSA-N 462.522 2.550 0 40 JFAB CCOC(=O)c1ccc(N2CCCN(C(=O)[C@H]3CC(=O)N(c4ccc(C)cc4F)C3)CC2)nc1 58062701 XTSMUXLLTIWHEK-IBGZPJMESA-N 468.529 2.798 0 40 JFAB O=C(/C=C/c1ccc2c(c1)OCCO2)NC[C@@H](NC(=O)/C=C/c1ccc2c(c1)OCCO2)C1CC1 58213592 LXNFLCLENKPICO-VRKTZJIVSA-N 476.529 2.967 0 40 JFAB O=C(CCn1cnc2sc3c(c2c1=O)CCCC3)NCc1cccc(OCCN2CCOCC2)c1 62566736 DLMSSHXHXZBQLZ-UHFFFAOYSA-N 496.633 2.754 0 40 JFAB O=C(COC(=O)C[C@H]1C[C@H]2CC[C@H]1C2)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 102227937 SRYOJWCOKWQKTQ-HRCADAONSA-N 470.975 2.669 0 40 JFAB O=C1C[C@H](N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)C(=O)N1c1cccc(C(F)(F)F)c1 103292951 ZPFXDWGMVOMKNK-PCLFDXGNSA-N 493.507 2.956 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 222555857 UJEBVGQXMRRKJH-KRWDZBQOSA-N 466.003 2.886 0 40 JFAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(CC(N)=O)cc2)CC1 222615350 ZNSXVHRHVGPDGW-UHFFFAOYSA-N 473.595 2.886 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 223518283 PUCFKPFJROALLO-MRXNPFEDSA-N 451.976 2.659 0 40 JFAB CCOc1ccc(N([C@@H](C)C(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)cc1 223842331 JCEGVOJDZJMXDR-HOTGVXAUSA-N 468.597 2.521 0 40 JFAB CCCn1c(=O)sc2cc(S(=O)(=O)N[C@H](C)c3ccc(S(C)(=O)=O)cc3)ccc21 223896078 ZFYUNSFGYCUOHU-CYBMUJFWSA-N 454.595 2.916 0 40 JFAB COc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O 224499275 UTXIFADGQWQNLC-FQEVSTJZSA-N 489.638 2.693 0 40 JFAB COc1ccc(N(CCCC(=O)NC[C@@H]2COc3ccccc3O2)S(C)(=O)=O)cc1Cl 225253857 HREMVUPKAVCKAD-MRXNPFEDSA-N 468.959 2.851 0 40 JFAB COc1ccc(CCNC(=O)[C@H]2CN(C)C[C@@H]2c2cccc(CNC3CCOCC3)c2)cc1 257321843 WDMUQNYBICWMRQ-FTJBHMTQSA-N 451.611 2.968 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)C2)cc1 260830696 GVHOSGKBJSGYEN-WMZOPIPTSA-N 460.552 2.745 0 40 JFAB CCCNC(=O)c1cn(CC)c2cc(N3CCN(C(=O)c4ccco4)CC3)c(F)cc2c1=O 2272835 WLAGKDJZLMNCDX-UHFFFAOYSA-N 454.502 2.856 0 40 JFAB Cc1nc(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c2cc(-c3ccccc3)sc2n1 3307669 ASIOIHVWHRHZAA-UHFFFAOYSA-N 453.549 2.621 0 40 JFAB CCN(C(=O)CN(C)Cc1cccc(Cl)c1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 3584971 LJXHGMRRYGWENJ-UHFFFAOYSA-N 490.391 2.959 0 40 JFAB CN(C)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)NCc1ccco1 6198459 BSVZYSVQBLVTLJ-UHFFFAOYSA-N 456.568 2.721 0 40 JFAB CCOc1cc(CN(CC(=O)Nc2cccc(S(N)(=O)=O)c2)C2CC2)ccc1OC(F)F 8982175 ZSXUUSNMUSFWSS-UHFFFAOYSA-N 469.510 2.937 0 40 JFAB O=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1ccc(-n2cnnn2)cc1 9056552 UMJSIVVKUMWGJP-UHFFFAOYSA-N 454.556 2.798 0 40 JFAB Cc1cccc(N2CCN(C(=O)CCCc3nnc4n(C)c(=O)c5sccc5n34)CC2)c1C 9118928 GJBIQSCDUVFBSR-UHFFFAOYSA-N 464.595 2.931 0 40 JFAB COc1ccc(CCN2C(=O)[C@@](NC(=O)c3ccc(OC)c(OC)c3)(C(F)(F)F)N=C2O)cc1 9158686 IHEYXLVOVJDCNO-NRFANRHFSA-N 481.427 2.700 0 40 JFAB Cc1cccc(Oc2ccc(Cl)cc2NCC(=O)NC(=O)N[C@H]2CCS(=O)(=O)C2)c1 9253753 DYKUDTDOMLNSSP-HNNXBMFYSA-N 451.932 2.866 0 40 JFAB Cc1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccccc3Cl)C2)cc1S(=O)(=O)N1CCOCC1 9669570 JMMZMHFZYUKIFF-MRXNPFEDSA-N 477.970 2.661 0 40 JFAB Cc1nc(Cc2nnc(SCC(=O)N(c3ccccc3)[C@@H]3CCS(=O)(=O)C3)o2)cs1 9953308 UNJGCZVCUCWPKS-MRXNPFEDSA-N 464.594 2.738 0 40 JFAB CCc1ccc(NC(SCC(=O)NCc2ccc(OC)cc2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9974181 REEQDQJTQCNTSO-UHFFFAOYSA-N 496.589 2.981 0 40 JFAB C[C@H](OC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)C(=O)Nc1ccccc1 10793944 URNNXEBJLYHYHB-AWEZNQCLSA-N 452.916 2.545 0 40 JFAB O=C(CN1CCN(S(=O)(=O)c2ccccc2Cl)CC1)Nc1ccc(N2CCCC2)cc1 12555081 RYKASLODNGBERC-UHFFFAOYSA-N 463.003 2.885 0 40 JFAB C[C@H](Sc1nc(C(C)(C)C)nc2c1c(=O)n(C)c(=O)n2C)C(=O)Nc1ccc(F)c(F)c1F 12787668 VGNJETGUHWUWSC-VIFPVBQESA-N 481.500 2.861 0 40 JFAB CCn1cc(C(=O)NCCC(=O)Nc2ccc3oc(=O)ccc3c2)c(=O)c2cc3c(cc21)OCO3 12891790 ROGNRLVTRYMDDI-UHFFFAOYSA-N 475.457 2.615 0 40 JFAB biogenic CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C[C@@H](O)COc1ccc(CCC(C)=O)cc1 13148235 GHDINECZIZJBEJ-LJQANCHMSA-N 483.565 2.724 0 40 JFAB COCCNC(=O)[C@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1cccc(C(C)=O)c1 13509301 FQBFMVBIYCLAQZ-VWLOTQADSA-N 486.532 2.566 0 40 JFAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(C)cc3)n2C)cc1 13880324 RDMBKQBBQFIBKQ-UHFFFAOYSA-N 467.551 2.961 0 40 JFAB Cc1occc1-c1nnc(SCC(=O)NN2C(=O)N[C@@](C)(CCc3ccccc3)C2=O)o1 14115702 LLXKNXYGQYVMLQ-NRFANRHFSA-N 455.496 2.705 0 40 JFAB COc1ccc(OC)c([C@@H](C)NC(=O)CSc2nnc3n(C)c(=O)c4ccccc4n23)c1 16323233 IXZIXXYUEBVZTQ-CYBMUJFWSA-N 453.524 2.568 0 40 JFAB Cc1cccc(NC(=O)CSc2nnc(Cc3cc(=O)[nH]c(=O)[nH]3)n2-c2ccc(F)cc2)c1C 17135646 QEDATCYIXINIES-UHFFFAOYSA-N 480.525 2.721 0 40 JFAB COC(=O)Cn1c(S[C@@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)nc2ccccc2c1=O 17229022 VUKGWKBFXLQVCU-INIZCTEOSA-N 482.562 2.525 0 40 JFAB O=C(CCC(=O)N1CCC(c2ccccc2)=N1)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1 18108342 MRIAYGMRHCXGPW-UHFFFAOYSA-N 482.606 2.894 0 40 JFAB COc1cc(CNCCN(C)C)c(Br)cc1OCC(=O)NCc1ccccc1 19922784 CQOONFJQALFBMN-UHFFFAOYSA-N 450.377 2.804 0 40 JFAB O=C(OCC(=O)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1)c1ccc(OC[C@@H]2CCCO2)cc1 21466328 HDCLJQVQRAELJU-IRLDBZIGSA-N 473.547 2.622 0 40 JFAB Cc1ccc(-n2nc(C)c(C(=O)N3CCN(S(=O)(=O)c4ccc(F)c(F)c4)CC3)n2)c(C)c1 23122916 FZXOWUAIGDSRIT-UHFFFAOYSA-N 475.521 2.617 0 40 JFAB CN(C)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cn(Cc2ccccc2)nn1 26046094 DOZXTFKAUAEPMM-UHFFFAOYSA-N 468.583 2.819 0 40 JFAB Cc1ccc2nc(CS(=O)(=O)CC(=O)N[C@@H](C)c3ccc(CC(C)C)cc3)cc(=O)n2c1 32796933 SQAVIBNTJILLJF-SFHVURJKSA-N 455.580 2.994 0 40 JFAB COc1cccc(CNC(=O)Cn2c3ccc(C)cc3c3ncn(Cc4nc(C)no4)c(=O)c32)c1 33281106 AABBACIVCLVEPM-UHFFFAOYSA-N 472.505 2.724 0 40 JFAB CCCNC(=O)Cn1c(=O)/c(=C\c2ccc(Cl)cc2Cl)s/c1=C\C(=O)C(C)(C)C 40161591 RTWARCDRMOLLCW-ISYLLUTPSA-N 455.407 2.967 0 40 JFAB COc1cc(OC)c(NC(=O)Cn2cnc3c(nnn3Cc3ccccc3C)c2=O)cc1Cl 40477212 VPPCHGQRJOEIOQ-UHFFFAOYSA-N 468.901 2.654 0 40 JFAB CN(C)S(=O)(=O)c1ccccc1CNC(=O)c1cccc(COc2ccccc2C(N)=O)c1 69325132 NSQPCSKJQOULHS-UHFFFAOYSA-N 467.547 2.545 0 40 JFAB O=C(Cc1ccc(F)cc1)N1CCN(C(=O)c2nnn3c2CO[C@@H](c2ccc(Cl)cc2)C3)CC1 97151854 WLZAEDCFCATCFT-OAQYLSRUSA-N 483.931 2.869 0 40 JFAB O=C(O)C12C3(Cl)[C@]4(Cl)C5(Cl)C6(OCCO6)C(Cl)([C@@]14Cl)[C@]2(Cl)[C@@]53Cl 104078501 DIXQXBLKZUKOBK-KVCJFUTRSA-N 461.339 2.712 0 40 JFAB CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 222415738 OZQYMCYBILBWTD-KRWDZBQOSA-N 466.003 2.886 0 40 JFAB COc1ccc([C@@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(OC)ccc3OC)C2)cc1 222570511 UEHSKRHVWYGANB-SJLPKXTDSA-N 462.568 2.991 0 40 JFAB Cc1cccc(N(CCCC(=O)N2CCc3cc(S(=O)(=O)N(C)C)ccc32)S(C)(=O)=O)c1C 222734013 MAKXAESBAGYQBL-UHFFFAOYSA-N 493.651 2.689 0 40 JFAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 222875181 TXAQBCKTAHBMBY-QFIPXVFZSA-N 493.601 2.932 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 223533368 CYHLVDBAHWAZLI-GOSISDBHSA-N 463.575 2.925 0 40 JFAB C[C@H](NC(=O)CCCN(c1ccccc1F)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 223884010 VORMSXOMFOULHS-HNNXBMFYSA-N 456.561 2.653 0 40 JFAB CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)NCc2ccc(OC)c(OC)c2)S1(=O)=O 224583261 VWAFXBDYGIQFRP-UHFFFAOYSA-N 476.551 2.938 0 40 JFAB CCC(=O)N1CCc2cc(S(=O)(=O)Nc3ccc(S(=O)(=O)N(CC)CC)cc3)ccc21 225006353 VCESVYWXUNVYHA-UHFFFAOYSA-N 465.597 2.817 0 40 JFAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 225087470 ZHBVNISMRMLMPI-HXUWFJFHSA-N 475.611 2.795 0 40 JFAB COC(=O)c1cc(NC(=O)CCc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)ccc1Cl 225103336 DPNCXGXQZJKWQR-UHFFFAOYSA-N 496.969 2.727 0 40 JFAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 225239773 YYKSUYIRFHFLOX-IAGOWNOFSA-N 489.569 2.692 0 40 JFAB Cc1cc(N(C)C)nc([C@@]2(C)CCCN(C(=O)c3ccccc3OCCN3CCOCC3)C2)n1 257325728 WUEANIXGAGLZKG-SANMLTNESA-N 467.614 2.756 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(CC(N)=O)cc3)C2)cc1Cl 260743336 OXGGFBSNSSWOJR-INIZCTEOSA-N 479.986 2.806 0 40 JFAB O=C(COc1ccccc1/C=C1/SC(=O)N(CC(=O)N2CCOCC2)C1=O)Nc1ccc(F)cc1 409122823 CDBOSPZWODOTKZ-DEDYPNTBSA-N 499.520 2.738 0 40 JFAB CC(=O)N1CCCN(C)CCN(C(=O)c2cccc(OCCN(C)C)c2)Cc2ccccc21 643554740 YJLYTTLIJCOKKP-UHFFFAOYSA-N 452.599 2.958 0 40 JFAB O=C1COc2ccc(C(=O)COC(=O)c3ccc(N4C(=O)c5ccccc5C4=O)cc3)cc2N1 3292630 DDUXHXWPAVKRDJ-UHFFFAOYSA-N 456.410 2.858 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3oc4ccccc4c3C)CC2)cc1 3550068 UFQOTLOPFYMDQY-UHFFFAOYSA-N 456.520 2.740 0 40 JFAB CCCCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NCCOC)c1ccc(OC)cc1OC 4410932 UHSPVRWUEAEPJU-DEOSSOPVSA-N 483.569 2.581 0 40 JFAB O=S(=O)(O)CCCOC1COc2ccccc2OCCOCCOc2ccccc2OC1 5767691 FUASYBOHHNMHMZ-UHFFFAOYSA-N 468.524 2.595 0 40 JFAB O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(c2ccccc2Cl)CC1 9097281 SIFRADQAHRJGLS-UHFFFAOYSA-N 478.014 2.642 0 40 JFAB Cc1ccc(N2C[C@H](c3nnc(NC(=O)CN4C(=O)c5ccccc5C4=O)s3)CC2=O)cc1C 9198427 VYHBXPSPJNJFKP-OAHLLOKOSA-N 475.530 2.910 0 40 JFAB COC(=O)c1cn(CC(=O)O[C@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)c2ccccc12 9222506 BIRWVKFXYPAXFE-QGZVFWFLSA-N 465.506 2.835 0 40 JFAB CSCC[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NCCc1ccc(Cl)cc1 9337103 YCWHTKHZTAONGC-QGZVFWFLSA-N 452.001 2.859 0 40 JFAB Cc1ccc(Nc2nc(N)nc(Cn3nc(C)c(S(=O)(=O)N(C)Cc4ccco4)c3C)n2)cc1 9367642 OBXAZDMPWIKZNT-UHFFFAOYSA-N 482.570 2.781 0 40 JFAB O=C(N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1cccc(Cl)c1)C1CCCCC1 9419414 ANSZUVCWFMIKKH-LJQANCHMSA-N 470.835 2.585 0 40 JFAB C[C@@H](OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1)C(=O)N1CCc2ccccc21 9464400 QHFRDNBZPXKPBY-QGZVFWFLSA-N 471.579 2.672 0 40 JFAB CCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nnc1-c1ccccc1Cl 9499751 YXGJCNHQWKDIBX-UHFFFAOYSA-N 451.961 2.997 0 40 JFAB O=S(=O)(Nc1cc2c(cc1Cl)OCCO2)c1ccc(S(=O)(=O)N2CCCC2)cc1 9513625 QKEQBLQIVMECIT-UHFFFAOYSA-N 458.945 2.697 0 40 JFAB CCCCOc1ccc(C(=O)NCC(=O)OCC(=O)Nc2ccccc2C(=O)OCC)cc1 9540327 BPNVQVIIDVSLBV-UHFFFAOYSA-N 456.495 2.954 0 40 JFAB O=C(OCC(=O)N1CCCC1)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl 9713900 LCEJFYCBFCKMKN-UHFFFAOYSA-N 491.997 2.630 0 40 JFAB O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N(c1ccccc1)[C@@H]1C=CS(=O)(=O)C1 9833839 ZAXCBXKVRNRJID-HXUWFJFHSA-N 460.577 2.819 0 40 JFAB CCc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)N(CC)CC)cc1)S(C)(=O)=O 9850220 XUJHGDDXLRADPK-UHFFFAOYSA-N 467.613 2.684 0 40 JFAB Cc1cc(=O)c(C(=O)N2CCN(C(=O)c3ccco3)CC2)nn1-c1cccc(C(F)(F)F)c1 10275543 MQIUFRIHVJVMGE-UHFFFAOYSA-N 460.412 2.751 0 40 JFAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Nc2ccc(OC)c(S(=O)(=O)N(C)C)c2)c1C 12610230 IXAXDBLPABZSNR-AWEZNQCLSA-N 451.545 2.750 0 40 JFAB Cn1c(SCCOc2ccccc2)nnc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1 12716397 NYOVKKMAMDAIEY-UHFFFAOYSA-N 460.581 2.674 0 40 JFAB Cc1ccc(NC(=O)CN(Cc2ccco2)[C@H]2CCS(=O)(=O)C2)cc1I 12799915 HPUFHJPOPDCRMD-HNNXBMFYSA-N 488.347 2.820 0 40 JFAB CCOc1ccc([C@@H](NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c(=O)c3c2)C(C)C)cc1OCC 12810494 MDALADJRWVDKKU-FQEVSTJZSA-N 461.540 2.689 0 40 JFAB O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C(=O)N1c1ccccc1 12861861 QQGOJYFENLCKKY-RQXXJAGISA-N 452.308 2.880 0 40 JFAB biogenic O=C(NCCc1cccs1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 12918466 WMPNKEZYLGMLBV-UHFFFAOYSA-N 458.403 2.769 0 40 JFAB CCN(CC(=O)NCc1ccc(F)cc1)C(=O)/C=C/c1ccc(OC)c(S(=O)(=O)NC(C)C)c1 13101959 RCBMOWQKIVCYOX-UKTHLTGXSA-N 491.585 2.699 0 40 JFAB Cc1cc(C)n2nc(SCC(=O)Nc3ccc(C)c(S(=O)(=O)N4CCCCC4)c3)nc2n1 13137459 GYRAKGDOJPZOLI-UHFFFAOYSA-N 474.612 2.955 0 40 JFAB O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccc(F)c(Cl)c1)NC[C@@H]1CCCO1 13501962 FUXCSQPTWXYUBL-AWEZNQCLSA-N 468.938 2.983 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3F)c(=O)n2[C@H]1c1ccc(OC)cc1 13590923 JXQDOZNOAZTLQD-YMFQVDJJSA-N 452.507 2.946 0 40 JFAB COc1ccc(Cl)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(N)=O)cc1 20009823 HWXLENCSQFSYIK-IBGZPJMESA-N 487.965 2.976 0 40 JFAB CCOC(=O)c1ccc(NC(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c(Cl)c1 20044911 YDNAXQYSOWEWPR-UHFFFAOYSA-N 468.915 2.693 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3ccccc3OC)CC2)NC(=O)N[C@@H]1c1cccs1 20559122 YTYXHEHAMGRYAM-OAQYLSRUSA-N 456.568 2.750 0 40 JFAB Cc1nc(N2CCN(C(=O)c3ccco3)CC2)[nH]c(=O)c1Cc1ccc(Br)cc1 21266967 SKSGDTOZMNLWIZ-UHFFFAOYSA-N 457.328 2.987 0 40 JFAB Cc1ccc(NC(=O)CSc2nc(=O)n(CCCN3CCOCC3)c3c2CCCC3)cc1 22909260 YSQWNCLBCINTBR-UHFFFAOYSA-N 456.612 2.884 0 40 JFAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)ccc2C)C(=O)N2CCN(C)CC2)cc1 22996657 BLVLGPXDZXDZRA-UHFFFAOYSA-N 458.584 2.609 0 40 JFAB COCCn1cc(C(=O)N2CCN(CCc3ccccc3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 23108654 JZFVOJRTYONUAC-UHFFFAOYSA-N 485.588 2.786 0 40 JFAB O=C(CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O)OCc1cc(=O)n2c(n1)sc1ccccc12 24750412 UFVLZAIRNQPIEP-VWLOTQADSA-N 488.525 2.736 0 40 JFAB Cc1ccc2c(COC(=O)c3cc(S(=O)(=O)N(C)C)ccc3N3CCOCC3)cc(=O)oc2c1 32945491 NNCHSVAUOLTJOW-UHFFFAOYSA-N 486.546 2.545 0 40 JFAB C[C@@H](OC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1)C(=O)N(C)Cc1ccccc1 40158979 AZVZSGXETJEVPD-QGZVFWFLSA-N 462.543 2.817 0 40 JFAB Cc1ccc(Cn2nnc3c(=O)n(CC(=O)Nc4ccc(Br)cc4F)cnc32)cc1 40478024 TYTMOJGHUSHRCB-UHFFFAOYSA-N 471.290 2.885 0 40 JFAB COc1ccccc1NC(=O)C1=C(C)Nc2c(C(N)=O)cnn2[C@@H]1c1ccc(OC)c(OC)c1 44902260 XNJHZBPGCPBDOH-OAQYLSRUSA-N 463.494 2.935 0 40 JFAB CCOc1ccc(CNC(=O)c2cnc(N3CCN(c4ccccc4OC)CC3)nc2N)cc1 67336621 BLRVQWCSITZYCY-UHFFFAOYSA-N 462.554 2.723 0 40 JFAB O=C1C[C@H](N2CCC3(CC2)C(=O)NCN3c2ccccc2)C(=O)N1c1ccc(F)c(Cl)c1 101686660 KCAUQAGHCLLZDG-IBGZPJMESA-N 456.905 2.540 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 222618152 NDCPDKBECBZNBJ-MRXNPFEDSA-N 467.538 2.674 0 40 JFAB COc1ccc(-c2noc(CN(C)C(=O)CCc3cc(S(=O)(=O)N(C)C)ccc3OC)n2)cc1 223496529 XHJZPZYXPMJLHT-UHFFFAOYSA-N 488.566 2.595 0 40 JFAB COc1ccccc1OCCNC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 223995546 OYWATKVOXYKBSO-QHCPKHFHSA-N 468.531 2.847 0 40 JFAB O=C(NCc1cccc(CN2CCOCC2)c1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 224725515 BPBLRPWNUMVVGX-UHFFFAOYSA-N 478.014 2.887 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)COc3ccccc3OC)CC2)cc1 225501839 MTJMTMQTVASDDG-QGZVFWFLSA-N 462.568 2.688 0 40 JFAB Cc1cc(NC(=O)[C@@H]2[C@@H]3C(=O)N(c4cccnc4)[C@H](C(=O)NC4CCCCC4)[C@@]34C=C[C@@]2(C)O4)no1 245230346 PQVKFZZNNTYWGG-WECLNZLDSA-N 491.548 2.511 0 40 JFAB CCc1ccc(O[C@@H](C)C(=O)NCc2nnc(SCC(=O)Nc3nccs3)n2C)cc1 409162665 GUDZBKNVPXYMPI-ZDUSSCGKSA-N 460.585 2.649 0 40 JFAB COC(=O)c1ccccc1N1C(=O)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C1=O 409292734 GABMGFGBXXLYML-OYRHEFFESA-N 473.437 2.798 0 40 JFAB O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc(F)cc1F)N1CCC[C@@H](C(=O)N2CCOCC2)C1 523844051 QVALEQKGCSLDHT-WKZKVMAPSA-N 489.563 2.836 0 40 JFAB Cc1ccc(-c2nnn(CC(=O)N(C[C@H]3CCCO3)[C@@H](C(=O)NC3CCCC3)c3ccc(C)o3)n2)o1 886176 HPKHKRREHBGTFO-AUSIDOKSSA-N 496.568 2.951 0 40 JFAB CCOc1ccccc1N1C(=O)NC(=O)/C(=C(/C)NCc2cc(OC)c(OC)c(OC)c2)C1=O 1407392 WLFFEIYSPBOSFK-XSFVSMFZSA-N 469.494 2.758 0 40 JFAB O=C(CCN1C(=O)c2ccccc2C1=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 1748771 GDCXNNQBPRYMJA-UHFFFAOYSA-N 456.505 2.569 0 40 JFAB Cc1c(C)c2ccc(OCC(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)cc2oc1=O 2138465 DLWHAYISQKAJTF-FQEVSTJZSA-N 450.447 2.788 0 40 JFAB biogenic Nn1c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)nnc1-c1ccc(Cl)cc1 3295652 FZNVOSKSRVFDHC-UHFFFAOYSA-N 493.014 2.828 0 40 JFAB O=C1[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1c1ccc(F)cc1 6498637 JXNIYCDCPMVART-MSZDEVHKSA-N 457.461 2.699 0 40 JFAB COc1ccc(CCNS(=O)(=O)c2ccc(OCC(=O)NCc3ccco3)cc2)cc1OC 8430493 UACZEQCDEXBWDP-UHFFFAOYSA-N 474.535 2.513 0 40 JFAB CCOC(=O)N1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(F)cc3)c(F)c2)CC1 8810903 UKQGJNWJYXGYSB-UHFFFAOYSA-N 453.467 2.680 0 40 JFAB O=C(NCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccc2ccccc2c1 9168467 JMBRGDMDEJIIAL-UHFFFAOYSA-N 471.966 2.756 0 40 JFAB C[C@@H](NC(=O)c1ccccc1NC(=O)CN1C(=O)C(=O)N(C2CCCC2)C1=O)c1ccccc1 9454878 AZSMZTQQQWICGS-MRXNPFEDSA-N 462.506 2.850 0 40 JFAB C[C@@H](OC(=O)/C=C/c1ccccc1Cl)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 9509954 QODGLADCRSXRQD-HKUPYCBJSA-N 478.954 2.945 0 40 JFAB NC(=O)c1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCCCCC3)c3ccccc23)cc1 9519834 VTQFWFFKFSKRJO-UHFFFAOYSA-N 496.589 2.555 0 40 JFAB COc1cccc(NC(=O)[C@H](C)NC(=O)N2CCN(C(=O)CCc3c[nH]c4ccccc34)CC2)c1 9530773 PHUVHHZCIWSCBC-SFHVURJKSA-N 477.565 2.990 0 40 JFAB Cc1ccccc1Nc1nc(N)nc(COC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)n1 9633873 MZPOIWLGPPXAQJ-UHFFFAOYSA-N 463.523 2.889 0 40 JFAB CCOC(=O)c1c(NC(=O)COC(=O)CSCc2c(C)noc2C)sc(C(=O)NC)c1C 9634255 OTDYSTQUTXGULT-UHFFFAOYSA-N 483.568 2.613 0 40 JFAB Cc1cccc(CN2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3cc(C)ccc3C)CC2)c1 9714289 VQVBHHGJZJONFT-UHFFFAOYSA-N 472.593 2.719 0 40 JFAB O=C(CN(Cc1ccco1)[C@@H]1CCS(=O)(=O)C1)Nc1ccc(I)cc1 10833847 PGGPCAARCZYXFC-OAHLLOKOSA-N 474.320 2.512 0 40 JFAB CCOc1ccc(-c2nnc3n(Cc4c(F)cccc4Cl)c4c(=O)[nH]c(=O)n(C)c4n23)cc1 10970032 WAONEAFFJCPKBP-UHFFFAOYSA-N 468.876 2.978 0 40 JFAB CCCCOc1ccc(Br)cc1C(=O)N1CCNC(=O)[C@@H]1CC(=O)OCCC 12137748 GNWFCKHTHLZIPN-INIZCTEOSA-N 455.349 2.912 0 40 JFAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3cc(C)nc4c(F)cc(F)cc34)c2)CC1 12324262 CEOMZSLCRRWHBF-UHFFFAOYSA-N 488.516 2.927 0 40 JFAB CN(C(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1F)[C@H]1CCS(=O)(=O)C1 12487909 IKIVVQKPBGFUMO-INIZCTEOSA-N 478.546 2.950 0 40 JFAB CCOC(=O)[C@@H]1CCCCN1Cn1nc2n(CCCOC)c(=O)c3ccccc3n2c1=S 12522768 YEXXUKIPXSMXDM-SFHVURJKSA-N 459.572 2.592 0 40 JFAB CCN(C(=O)CSc1nnc(-c2ccncc2)n1Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 12533049 VDZLJMMSJXEUBO-LJQANCHMSA-N 471.608 2.516 0 40 JFAB O=c1[nH]c(=O)n(Cc2ccccc2)c2nc(-c3ccc(-n4cncn4)c(F)c3)n(C[C@@H]3CCCO3)c12 12750647 QYKYIIJTBLPBEE-SFHVURJKSA-N 487.495 2.500 0 40 JFAB CCCN(C(=O)c1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1)[C@H]1CCS(=O)(=O)C1 13010767 HHQTXTRQXXZDTD-FQEVSTJZSA-N 464.609 2.859 0 40 JFAB CN(Cc1nc2ccccc2s1)C(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 13128228 WEWYXGZWUKVESL-UHFFFAOYSA-N 484.647 2.750 0 40 JFAB COc1ccc(C2=NN(C(=O)CN3Cc4ccccc4C[C@H]3C(N)=O)[C@@H](c3ccco3)C2)cc1 13164310 NEOSAIYHMGDROR-PKTZIBPZSA-N 458.518 2.878 0 40 JFAB Cc1cccc2cc(CN(CCCO)[C@@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)c(=O)[nH]c12 13500542 HCDYZFDGSMYCGW-RBBKRZOGSA-N 454.575 2.584 0 40 JFAB COC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3C)n2C)cc1 13880112 JKIPZBBEOHUBKE-UHFFFAOYSA-N 453.524 2.571 0 40 JFAB COc1ccc(Br)cc1CN(C)C(=O)CNS(=O)(=O)c1ccc(C(C)=O)cc1 14141488 PHWIMNILANRKEX-UHFFFAOYSA-N 469.357 2.597 0 40 JFAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)[C@@H]2Cc3ccccc3CN2S(C)(=O)=O)c1 14230476 RKTICRUBFYGGHM-QHCPKHFHSA-N 499.614 2.837 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1 14374907 STKYOGWPXFFNBE-IBGZPJMESA-N 471.579 2.857 0 40 JFAB CC(C)[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1 14845942 VATSQGIXIIYFBW-IOFSEFHDSA-N 493.695 2.938 0 40 JFAB O=C1[C@@H]2[C@H](Cc3ccccc3)N[C@@]3(C(=O)Nc4ccccc43)[C@H]2C(=O)N1c1ccc2c(c1)OCCO2 15957614 RLHWBSSYCMUDNB-SLGSNKHJSA-N 481.508 2.626 0 40 JFAB biogenic COc1cn(CC(=O)Nc2cc(C)ccc2C)c(CN2CCN(C(=O)c3ccco3)CC2)cc1=O 17026379 WPODVDAQIVJAEQ-UHFFFAOYSA-N 478.549 2.663 0 40 JFAB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NN3C(=O)NC4(CCC(C)CC4)C3=O)c2)cc1 18038598 QITBCYDSXJIBAK-UHFFFAOYSA-N 470.551 2.941 0 40 JFAB O=C(CSc1nc2ccccc2c(=O)n1CCCN1CCOCC1)Nc1cccc2nsnc12 19077049 NLHYCTJWGJZYSA-UHFFFAOYSA-N 496.618 2.854 0 40 JFAB COCCn1nnnc1[C@H](c1cc2cc(C)cc(C)c2[nH]c1=O)N1CCN(c2ccccc2F)CC1 19568174 BTFWWCSIUIRSSR-DEOSSOPVSA-N 491.571 2.829 0 40 JFAB CCCNS(=O)(=O)c1ccc(OCC(=O)N[C@@H](C)c2ccc(OC)c(OC)c2)c(C)c1 20022170 VBWSJVORCQCPEO-INIZCTEOSA-N 450.557 2.957 0 40 JFAB CCOC(=O)c1c(C)n(C)c2ccc(OC)c(NC(=O)CN3CCN(c4ccccn4)CC3)c12 20263165 PTYLWRRBLYYWBP-UHFFFAOYSA-N 465.554 2.828 0 40 JFAB CS(=O)(=O)Nc1ccc(C(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)cc1Cl 20454995 FVLWZMZYFIOCEM-CQSZACIVSA-N 451.932 2.873 0 40 JFAB COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)O[C@H](C)C(=O)c2ccc(F)cc2)CC1 21173062 GCZYSQJYJCLLHD-OAHLLOKOSA-N 477.510 2.828 0 40 JFAB Cc1nc2ccccc2n1CCNC(=O)CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2 21971699 VIEATCXDLMBHAR-UHFFFAOYSA-N 486.594 2.771 0 40 JFAB COc1ccc(C(=O)OCc2cc(=O)n3ccsc3n2)cc1S(=O)(=O)N1C[C@H](C)C[C@@H](C)C1 21993436 QFWSXCRNEUFYHY-HUUCEWRRSA-N 491.591 2.788 0 40 JFAB C[C@H](c1nc2ccccc2s1)N1CCN(C(=O)c2ccccc2CN2C(=O)CNC2=O)CC1 22298260 JQKHEWPTQMPVSJ-MRXNPFEDSA-N 463.563 2.867 0 40 JFAB COc1ccc([C@H](CNC(=O)Cn2c(S)nnc2-c2cccc(C)c2)N2CCOCC2)cc1OC 22703004 JGRXMSQVTCWDSP-FQEVSTJZSA-N 497.621 2.749 0 40 JFAB CCOc1ccccc1NC(=O)[C@H](c1ccccc1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 22807510 QUPVMOYZYLUXRJ-REWPJTCUSA-N 457.596 2.570 0 40 JFAB COC[C@@H](C)n1c(C)cc(C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cn2)c1C 22888978 RAGSKGOLEQRQJF-MRXNPFEDSA-N 467.613 2.703 0 40 JFAB COc1ccc(NC(=O)CSCc2ccc(F)cc2)cc1S(=O)(=O)N1CCOCC1 23321998 YNWBHAQTNJBZIA-UHFFFAOYSA-N 454.545 2.727 0 40 JFAB Cc1nn(C)c(C)c1CCC(=O)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 24924649 KSKKNNYYXPVCDN-UHFFFAOYSA-N 459.399 2.809 0 40 JFAB C[C@H]1CN(Cc2csc(NC(=O)c3ccc(=O)n(CCOc4ccccc4)n3)n2)C[C@H](C)O1 25060412 RZSPQYMNSVSPPM-IRXDYDNUSA-N 469.567 2.640 0 40 JFAB O=C(NCc1ccc2c(c1)OCO2)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 26113296 KBBDUGJNEGNPCS-HSZRJFAPSA-N 466.515 2.829 0 40 JFAB CSCC[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N1CCC[C@@H](C(F)(F)F)C1 32721297 JNXGPOZNLZANGK-UKRRQHHQSA-N 482.546 2.659 0 40 JFAB CS(=O)(=O)N1C[C@H](C(=O)Nc2ccccc2C(=O)NC2CCCCC2)Oc2ccccc21 38854617 MTCPCWMTDLRNSK-OAQYLSRUSA-N 457.552 2.915 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)CC(=O)Nc2ccc(C(F)(F)F)cc2)nc1 40152170 OFEVIXOHVZQQLO-UHFFFAOYSA-N 479.502 2.543 0 40 JFAB COc1cccc(OCCNC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1 43842879 XXPJREQZBTYVAA-UHFFFAOYSA-N 452.960 2.945 0 40 JFAB O=C(Cn1cnc2nc(N3CCSCC3)sc2c1=O)Nc1ccc(Br)cc1F 45970651 NTEGBIXVRAGAOQ-UHFFFAOYSA-N 484.376 2.947 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3ccc(F)cc3)CC2)NC(=O)N[C@H]1c1cccc(OC)c1 57414782 WUGGTHNQAFFOQQ-QHCPKHFHSA-N 468.529 2.828 0 40 JFAB C[C@@H](NC(=O)CNC(=O)[C@H]1c2ccccc2C(=O)N1C1CC1)c1ccc(NC(=O)C2CC2)cc1 58049400 HBFFTJKYSVPXSY-IQMFZBJNSA-N 460.534 2.688 0 40 JFAB CCCCNC(=O)[C@@H]1CCCN(C(=O)[C@@H]2CC(=O)N(c3cccc(Br)c3)C2)C1 58137963 KYVCJEMMACYMEE-HZPDHXFCSA-N 450.377 2.957 0 40 JFAB O=C(CN1CCN(C(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)CC1)Nc1ccc(F)cc1 62734794 QJOZUPXSTXRPOJ-UHFFFAOYSA-N 499.546 2.980 0 40 JFAB O=C(Cn1c(=O)n(-c2ccccc2F)c(=O)c2sccc21)N1CCN(c2ccccc2F)CC1 67217929 MZVSEDCOPWJSCG-UHFFFAOYSA-N 482.512 2.841 0 40 JFAB CCCCN1C(=O)[C@H]2[C@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O 103088078 FUUWESJRHWQYMX-AZXNSQLWSA-N 453.926 2.809 0 40 JFAB O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1)NCCSc1nc(-c2ccccc2)n[nH]1 222639048 GMMCPKXDDYMTES-UHFFFAOYSA-N 487.607 2.544 0 40 JFAB CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 222893037 XGGIUNNNHGJESP-HNNXBMFYSA-N 486.421 2.965 0 40 JFAB CCOc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@@H](CC)C(=O)NC)S(C)(=O)=O)cc1 223030353 WALBNOSSDBDHAI-QFIPXVFZSA-N 475.611 2.713 0 40 JFAB COc1ccc(OC[C@H](C)NC(=O)CCCN(c2cccc(OC)c2)S(C)(=O)=O)cc1 223170450 UBSHUJFALVIBQY-KRWDZBQOSA-N 450.557 2.834 0 40 JFAB CN([C@@H](C(=O)Nc1ccccc1C(=O)NCc1cccnc1)c1ccccc1)S(C)(=O)=O 223437410 GKJPFHGSADWSRA-OAQYLSRUSA-N 452.536 2.583 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 223518469 IOKONLAQUPCFIC-INIZCTEOSA-N 451.976 2.659 0 40 JFAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C 224098465 YILPKVKZIYYFAJ-IBGZPJMESA-N 492.617 2.628 0 40 JFAB COc1ccc(-c2noc(CNC(=O)CCCN(c3ccc(OC)cc3)S(C)(=O)=O)n2)cc1 224757854 QYCULULXLZFSGZ-UHFFFAOYSA-N 474.539 2.616 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 224770231 BKOGCJVVCVFKLF-LJQANCHMSA-N 485.606 2.863 0 40 JFAB COc1cccc(-c2noc(CCC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)n2)c1 225824818 HZBWKSNLHSLYKS-UHFFFAOYSA-N 450.495 2.751 0 40 JFAB CSc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)cc1 225876869 LCIYUEMICKDWBY-INIZCTEOSA-N 477.608 2.577 0 40 JFAB CCCCN1C(=O)[C@@H]2[C@H](CCSC)N[C@]3(C(=O)Nc4ccc(Br)cc43)[C@H]2C1=O 248268580 YUKOQZBTSJQSDD-ROYATCLZSA-N 466.401 2.723 0 40 JFAB Cc1cc(Nc2cc(N3CCN(C)CC3)nc(C[C@@H]3CCN(C(=O)C4CCCC4)C3)n2)[nH]n1 257236948 HEMZIIONDJOMGS-SFHVURJKSA-N 452.607 2.585 0 40 JFAB O=C1CCCN1CCOc1ccccc1C(=O)N1CC[C@]2(CN(Cc3ccccc3)C(=O)O2)C1 257340969 ZIHOJZVUTDRWED-AREMUKBSSA-N 463.534 2.925 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3O)c(=O)n2[C@@H]1c1ccc(OCC)cc1 408975447 KKYHIYAXLRMRAV-FBHQFGEZSA-N 464.543 2.903 0 40 JFAB COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(OC)c(OC)c3)[C@H]2c2ccc(OC)cc2)cc1 409074579 VONMPFUIQURPDM-ROXTXEQZSA-O 490.536 2.737 0 40 JFAB COCc1c(Br)cccc1NC(=O)C(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1 523921098 VHFHMWRVIPXMSY-UHFFFAOYSA-N 478.318 2.658 0 40 JFAB Cc1c(F)c(N)cc(C(=O)Nc2cc(-n3cc(C(=O)O)nn3)ccc2N2CCN(C)CC2)c1Cl 1857793721 ULYZOXPTGWTZKW-UHFFFAOYSA-N 487.923 2.653 0 40 JFAB C[C@H](OC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O)C(=O)NC(N)=O 2644889 ZEOPIFSXAFSPSB-RUMSDORHSA-N 472.457 2.786 0 40 JFAB C[C@@H](OC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)C(=O)NCc1ccc2c(c1)OCO2 3373024 UVOJKIBVOCNZHG-CQSZACIVSA-N 476.441 2.666 0 40 JFAB COc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c2)cn1 9125814 VTRSUBQURZHESM-UHFFFAOYSA-N 470.526 2.993 0 40 JFAB O=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)NN1C(=O)NC2(CCCCC2)C1=O 9126393 CVOWDXHXCMAUPK-UHFFFAOYSA-N 491.577 2.766 0 40 JFAB CC(C)C[C@H](C(=O)OCC(=O)N1CCN(c2ccccc2)CC1)N1C(=O)c2ccccc2C1=O 9128342 CIVVTNACPGHRKE-JOCHJYFZSA-N 463.534 2.589 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)Nc3ccnn3Cc3ccccc3)CC2=O)cc1 9365205 SOYZTGDIPLVMEZ-HXUWFJFHSA-N 495.605 2.954 0 40 JFAB Cc1ccc(CN(C(=O)COc2c(F)c(F)c(F)c(F)c2F)[C@@H]2CCS(=O)(=O)C2)o1 9431393 JWZAXCMPADRAOH-SNVBAGLBSA-N 453.385 2.878 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nn(-c2ccccc2)c(=O)c2ccccc12 9509893 BGEWQTCQNIJXGT-UHFFFAOYSA-N 490.541 2.659 0 40 JFAB CNS(=O)(=O)c1cc(C(=O)/N=c2/sccn2Cc2ccc(Cl)cc2Cl)n(C)c1 9513700 DNZWKBBSJAHZNX-HEHNFIMWSA-N 459.380 2.892 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOC23CCN(S(=O)(=O)c2cc(C)ccc2C)CC3)cc1 9708499 UKBDSJNYXQWRKS-UHFFFAOYSA-N 480.608 2.514 0 40 JFAB Cc1cc(C)c(S(=O)(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2ccccc2)c(C)c1 9708511 HKMYSZAETRNWGS-UHFFFAOYSA-N 464.609 2.814 0 40 JFAB CCOc1cc(N2CCOCC2)c(OCC)cc1NS(=O)(=O)c1ccc2c(c1)CC(=O)N2 9956333 XICCWDLLGUQUKB-UHFFFAOYSA-N 461.540 2.616 0 40 JFAB Cc1ccccc1Cn1c2c(=O)[nH]c(=O)n(C)c2n2c(-c3ccc(Br)cc3)nnc12 10964829 KEZOSLTWVXFPGJ-UHFFFAOYSA-N 465.311 2.857 0 40 JFAB COc1cc(=O)n2c(c1C(=O)N(C)Cc1cscn1)CCN(C(=O)c1cccc(C)c1C)CC2 12024696 XUBWRIOPWBBBJI-UHFFFAOYSA-N 480.590 2.901 0 40 JFAB COC(Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)nn(CN2C[C@H](C)C[C@@H](C)C2)c1=S)OC 12563915 POIYOFHVVFGCTC-IAGOWNOFSA-N 497.687 2.886 0 40 JFAB COC(=O)c1c(NC(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCO4)C2=O)sc2c1CC[C@H](C)C2 12761486 DTCYHUYTNQDUNJ-MCFWBGNESA-N 499.545 2.794 0 40 JFAB CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nnc(-c3ccc(F)cc3)n2C)C1=O 12894288 UXIWOJALDWUVKS-JOCHJYFZSA-N 468.514 2.602 0 40 JFAB Cc1ccc(CNC(=O)NCC(=O)N(C)CC(=O)Nc2ccc(Br)cc2C)cc1 12997172 XAIJMLWBNTXSKT-UHFFFAOYSA-N 461.360 2.962 0 40 JFAB O=C(Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O)N1CCN(C(=O)c2ccco2)CC1 13015129 ZNBOOASVIZMSRQ-UHFFFAOYSA-N 466.494 2.842 0 40 JFAB Cc1ccc(Cn2nc(C)c3cc(C(=O)N4CCN([C@@H]5CCS(=O)(=O)C5)CC4)sc32)cc1 13128593 PCRBQQLLMQJZKW-LJQANCHMSA-N 472.636 2.708 0 40 JFAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1 13633429 LDFZSLYIRXYQSO-DHZHZOJOSA-N 471.623 2.954 0 40 JFAB Cc1ccc(N(Cc2nnc(SCC(=O)Nc3cc(C)ccc3O)n2C)S(C)(=O)=O)cc1 15019679 APTXNDUNGZSIRP-UHFFFAOYSA-N 475.596 2.835 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2C(F)(F)F)CC1 15365057 JMZMLTKCDPRCTH-UHFFFAOYSA-N 487.909 2.659 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cnc4ccccc4n3)c(=O)n2[C@@H]1c1ccccc1 15932127 MQXQNWJNRDSWLJ-WVWKGNOCSA-N 456.527 2.742 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOC23CCN(C(=O)C(=O)Nc2ccccc2Cl)CC3)cc1 17050822 LLWSHUMLXCEQBK-UHFFFAOYSA-N 477.970 2.627 0 40 JFAB CN(C)S(=O)(=O)N(C)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1 19867484 IEWPLJBKEQOZBY-UHFFFAOYSA-N 488.591 2.982 0 40 JFAB O=C(O)[C@@H](c1c(-c2ccccc2)[nH]c2ccccc12)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 20676389 YCAMCBNYLMYSAY-FDDCHVKYSA-N 453.564 2.765 0 40 JFAB C[C@@H]1C[C@@H](C)CN(C(=O)CSc2nc3ccccc3c(=O)n2CCCN2CCOCC2)C1 22374331 NMLDXFGUJWXCAY-RTBURBONSA-N 458.628 2.715 0 40 JFAB COc1ccc(CCNC(=O)C2CCN(C(=O)c3c(OC)cccc3OC)CC2)cc1OC 22562772 ABXRKZSVOFSWPQ-UHFFFAOYSA-N 456.539 2.932 0 40 JFAB COCCn1c(C)cc(O)c([C@H](c2cccnc2)N2CCN(c3ccccc3F)CC2)c1=O 22697873 SHEPDSQMNVLKNJ-DEOSSOPVSA-N 452.530 2.954 0 40 JFAB O=C(CN1CCN(CC(=O)Nc2nc(-c3ccc(F)cc3)cs2)CC1)NCc1ccccc1 22810450 RVQLJJFWTXISJU-UHFFFAOYSA-N 467.570 2.822 0 40 JFAB COc1ccc([C@@H](c2nnnn2C[C@H]2CCCO2)N2CCN(Cc3ccccc3)CC2)c(OC)c1 22928994 XUWLABZHTDDFAM-RDGATRHJSA-N 478.597 2.777 0 40 JFAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(Cl)c(C(=O)N3CCN(CCN4CCCC4)CC3)c2)C1 23257872 JPCKFZXZSRBKHR-WOJBJXKFSA-N 497.105 2.860 0 40 JFAB O=C(CN1CCSc2ccccc21)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 23707275 MATUHYBKEOLYHS-UHFFFAOYSA-N 458.030 2.847 0 40 JFAB COc1ccc(C(=O)N2CCN(Cc3ccc(Cl)s3)CC2)cc1S(=O)(=O)NC1CC1 23873202 DSGZSWSDKXHOPS-UHFFFAOYSA-N 470.016 2.809 0 40 JFAB O=C(CSc1nnnn1Cc1cccs1)N1CCN(Cc2ccc(Cl)s2)CC1 23908400 HTYJPQHWTVXUSI-UHFFFAOYSA-N 455.034 2.934 0 40 JFAB O=C(CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1)N1CCN(CCc2ccccc2)CC1 24060742 OMXSJMGJLHLZPZ-UHFFFAOYSA-N 485.528 2.641 0 40 JFAB O=C1NC2(CCCC2)C(=O)N1CCCNS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl 25873286 XYUVQIDCTMEEKW-UHFFFAOYSA-N 453.870 2.892 0 40 JFAB C[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 26685089 VMPOHSKTOIGCHY-NXTQRVMMSA-N 494.057 2.894 0 40 JFAB CCOC(=O)c1c(NC(=O)[C@H]2CC(=O)N(c3ccc(OC)cc3)C2)sc(C(=O)NC)c1C 28502408 VYJLKQPFYBQIRN-ZDUSSCGKSA-N 459.524 2.593 0 40 JFAB CSCC[C@@H](C(=O)OCC(=O)Nc1ccccc1C(=O)NC(C)C)N1C(=O)c2ccccc2C1=O 30733216 RTVOCBDOWYBYRZ-FQEVSTJZSA-N 497.573 2.724 0 40 JFAB COc1c2c(c(NC(=O)c3cc(S(=O)(=O)N(C)C)ccc3Cl)c3c1OCO3)CCN(C)C2 32124139 PURYDKCOPVZLGP-UHFFFAOYSA-N 481.958 2.568 0 40 JFAB biogenic O=C(NCc1ccc(Cn2cncn2)cc1)[C@@H]1CC(=O)N(c2cccc(Br)c2)C1 32795826 NVTWOKZJSLZPJY-QGZVFWFLSA-N 454.328 2.758 0 40 JFAB Cc1ccc(S(=O)(=O)N[C@H](C)C(=O)OCC(=O)Nc2ccc(N3CCCC3)c(C)c2)cc1 32829776 KPWXEPWPPDEWKG-GOSISDBHSA-N 459.568 2.752 0 40 JFAB CCOc1cc(C(=O)NCc2nncn2-c2ccccc2)ccc1OCC(=O)N1CCCCC1 32931388 SLUIRXUYOMWCSE-UHFFFAOYSA-N 463.538 2.987 0 40 JFAB C[C@@H](NC(=O)Cn1cc(C(=O)C(=O)N2CCOCC2)c2ccccc21)c1ccc2c(c1)OCCCO2 64987105 GIKKQZYWGWDGQU-GOSISDBHSA-N 491.544 2.722 0 40 JFAB O=C(Cn1c(=O)n(CCc2cccs2)c(=O)c2sccc21)Nc1ccc2c(c1)OCCO2 67218700 BJYZREPEWLIERX-UHFFFAOYSA-N 469.544 2.939 0 40 JFAB CC(C)C[C@@H](NC(=O)[C@H]1CC(=O)N(Cc2cccc(C(F)(F)F)c2)C1)C(=O)Nc1cc[nH]n1 72272346 XQAUWWSVRUQJTL-DOTOQJQBSA-N 465.476 2.947 0 40 JFAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1[C@H]1SCC(=O)Nc2c1c(O)nn2C1CCSCC1 96116760 LCEHDHHMYHYSCX-KBXCAEBGSA-N 497.668 2.604 0 40 JFAB COc1ccc(C2(CNC(=O)CN3C=Cc4cc(OC)c(OC)cc4CC3=O)CCOCC2)cc1 96221246 BUGAHJAPJVMLEH-UHFFFAOYSA-N 480.561 2.932 0 40 JFAB biogenic COC(=O)[C@]1(c2ccccc2)OP2(N(C)C)(OCCN2C)O[C@]1(C(=O)OC)c1ccccc1 105408176 LAEAKQNFEZGNHD-GOTSBHOMSA-N 476.466 2.822 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 222844493 FHCDWAIBYSIHEO-SFHVURJKSA-N 483.590 2.778 0 40 JFAB COc1ccc2cc(S(=O)(=O)NCCOc3ccc(S(=O)(=O)N4CCCC4)cc3)ccc2c1 224346572 ZVKUESWRZKHHMO-UHFFFAOYSA-N 490.603 2.990 0 40 JFAB CCOc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1 224654449 MCLNOGBJYIIQFO-SFHVURJKSA-N 493.601 2.932 0 40 JFAB CCOc1ccc([C@H](C)NC(=O)CN(C)S(=O)(=O)c2ccc(OC)cc2)cc1OCC 224722234 ISQJSMCCXNPZJB-INIZCTEOSA-N 450.557 2.991 0 40 JFAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 225391076 KVKQBUPISKNFCC-RBUKOAKNSA-N 475.611 2.793 0 40 JFAB C[C@H]1CCCN(CCCNS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)C1 225851180 SNFFFTKVWKZXNY-ZDUSSCGKSA-N 458.009 2.844 0 40 JFAB COc1ccc(S(=O)(=O)NC(C)(C)C(=O)Nc2ccc(OC)c(C(=O)N3CCCC3)c2)cc1 225958019 DECPEMHMYMKJBV-UHFFFAOYSA-N 475.567 2.635 0 40 JFAB CN(C)c1ncc(-c2ccc(Cl)cc2)c([C@@H]2CCCN(C(=O)Cn3ccc(O)nc3=O)C2)n1 257305695 SRBRPZRHAQVNRM-MRXNPFEDSA-N 468.945 2.532 0 40 JFAB CN1CCN(C(=O)CC2(COc3cccc(Cl)c3)CCN(C(=O)c3cnccn3)CC2)CC1 257319998 VUXUTINYSXQDTB-UHFFFAOYSA-N 471.989 2.596 0 40 JFAB COc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(OC)cc3)[C@@H]2c2ccc(OC)cc2)cc1 409052972 FSUPOKLWGNRPDU-PVTRQTPWSA-O 460.510 2.729 0 40 JFAB OC1(CN2CCOC[C@@](O)(COc3ccc(F)c(F)c3)C2)CCN(c2ccc(F)cc2)CC1 585283056 PCIGXJUVPRFVSH-XMMPIXPASA-N 466.500 2.578 0 40 JFAB Nc1ccc(C(=O)N2CCC3(CCCCOCCNC(=O)c4ccccc4OC3)CC2)cn1 643571325 GISLUVBPIXAEAU-UHFFFAOYSA-N 452.555 2.896 0 40 JFAB Cc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCCC3)Cc3ccc4c(c3)OCO4)n2)cc1 903648 CHOJBQGCGNNYCZ-UHFFFAOYSA-N 490.564 2.855 0 40 JFAB CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@]4(C(=O)Nc5c(CC)cccc54)[C@@H]3C2=O)cc1 2130113 DWZCDFFQIFCPHF-WFQVPWNOSA-N 473.529 2.857 0 40 JFAB biogenic CC(C)CCNC(=O)[C@@H](C)N(Cc1ccc2c(c1)OCO2)C(=O)Cn1nnc(-c2ccc(F)cc2)n1 6134037 KHZFEVVNPWAYMO-QGZVFWFLSA-N 496.543 2.788 0 40 JFAB O=C(CCN1C(=O)COc2ccccc21)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 8724374 IKPVKCCAWMAVOF-UHFFFAOYSA-N 458.521 2.698 0 40 JFAB O=C(Nc1ccccc1N1CCOCC1)c1ccc(Cl)c(S(=O)(=O)NC[C@H]2CCCO2)c1 8727172 RQVPOIXCXSWKAA-QGZVFWFLSA-N 479.986 2.886 0 40 JFAB CCn1c(CCC(=O)Nc2cc(OC)cc(OC)c2)nc2cc(S(=O)(=O)N(C)C)ccc21 8826059 FSPLLFWXFYKYJS-UHFFFAOYSA-N 460.556 2.895 0 40 JFAB COCCN1C(=S)N[C@H](c2ccccc2)C2=C1N[C@@H](c1ccccc1)N(CCOC)C2=O 8877878 KPZIEAWOJCJDDJ-NHCUHLMSSA-N 452.580 2.553 0 40 JFAB CCN(CC)c1ccc(NC(=O)COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(N)=O)cc1 8893224 DWHDAOFADPAZNX-NRFANRHFSA-N 451.527 2.775 0 40 JFAB O=C(O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCn2c1nc1ccccc12 9129764 YQEBXGFOISGCBQ-GOTSBHOMSA-N 497.555 2.989 0 40 JFAB CCN1C(=O)[C@@H](NC(=O)C(=O)NCCc2c[nH]c3ccccc23)c2cc(Br)ccc21 9547404 QBAXRGXIPPFTGM-IBGZPJMESA-N 469.339 2.813 0 40 JFAB COc1ccc(Cl)cc1N([C@H](C)C(=O)N1CCN(c2ccc(F)cc2)CC1)S(C)(=O)=O 9669013 VGQWBHGXADFDLH-OAHLLOKOSA-N 469.966 2.991 0 40 JFAB CCn1c(-c2ccc(-c3ccc(S(N)(=O)=O)cc3)o2)nc2cc(S(=O)(=O)N(C)C)ccc21 9670094 KLEMVOYTZSGGEJ-UHFFFAOYSA-N 474.564 2.881 0 40 JFAB Cc1cc(C)c(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)NCCc2ccco2)c(C)c1 9746402 JDOHLZIZEPVOSB-HXUWFJFHSA-N 475.611 2.613 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)c2ccccc2)cc1)c1cccc(S(=O)(=O)N2CCOCC2)c1 9764096 NUKIPEGFVYNHRF-UHFFFAOYSA-N 486.571 2.793 0 40 JFAB Cc1ccc(C(=O)NN2C(=O)N[C@@](C)(CCc3ccccc3)C2=O)cc1S(=O)(=O)N1CCCCC1 9782161 QAYSOPJKKXUSRT-VWLOTQADSA-N 498.605 2.758 0 40 JFAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)CCn2nc(-c3cccs3)oc2=O)CC1 9790580 MPARSZVDHBUGQF-UHFFFAOYSA-N 470.507 2.561 0 40 JFAB Cc1ccc(NC(=O)CSc2nnc(N3CCCC3)n2C2CC2)cc1S(=O)(=O)N(C)C 11376354 KSCCEZBXCANFJE-UHFFFAOYSA-N 464.617 2.503 0 40 JFAB CN1C(=O)C[C@@H](c2ccc(OCCCCOc3ccc([C@@H]4CC(=O)N(C)C4=O)cc3)cc2)C1=O 12437327 CDMKELJJCNQGRD-VXKWHMMOSA-N 464.518 2.869 0 40 JFAB CCOc1cc2c(cc1CNC(=O)c1cccc(S(=O)(=O)NC[C@@H]3CCCO3)c1)O[C@@H](C)C2 12568937 DLUICLFSNYFILX-JXFKEZNVSA-N 474.579 2.796 0 40 JFAB O=C(OCCN1C(=O)c2ccccc2S1(=O)=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1 12696904 INZVPAGDAXVPOR-UHFFFAOYSA-N 474.498 2.936 0 40 JFAB Cc1sc2ncnc(N[C@@H](C)C(=O)N3CCN(S(=O)(=O)c4cccs4)CC3)c2c1C 12746066 AKXIFFLPNUTPSS-ZDUSSCGKSA-N 465.626 2.703 0 40 JFAB COC(=O)C1CCN(C(=O)C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)CC1 12751887 HOUIKRVVJRFPFH-UHFFFAOYSA-N 462.490 2.518 0 40 JFAB CCn1c(=O)n(CCC(=O)N2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)c2ccccc21 12774269 VOTUUYOANUJAOV-UHFFFAOYSA-N 494.976 2.539 0 40 JFAB O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)NC(=O)Nc1ccc2c(c1)OCO2 13112822 VZKXZEYPDMLQKB-UHFFFAOYSA-N 472.457 2.559 0 40 JFAB COCCN(C(=O)CCC(=O)Nc1nccs1)[C@H](C(=O)NCCC(C)C)c1ccc(O)cc1 13501909 CILPTIJSZMRTSK-NRFANRHFSA-N 476.599 2.946 0 40 JFAB CCC(C)(C)NC(=O)[C@H](C(C)C)N(C[C@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(C)cc1 13502899 YZGAHIDGXFIXCC-KNQAVFIVSA-N 481.659 2.610 0 40 JFAB CS(=O)(=O)c1ccc(-c2csc(NC(=O)CCN3C(=O)[C@@H]4CCCC[C@H]4C3=O)n2)cc1 14182980 ARQFGHLOVIUGEQ-HZPDHXFCSA-N 461.565 2.717 0 40 JFAB COC(=O)c1ccc(OC[C@H](O)CN2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)cc1 14329398 FVQJPYLHUZOYOK-HXUWFJFHSA-N 455.507 2.579 0 40 JFAB Cc1ccc(N(Cc2nnc(SCC(=O)N[C@@H]3CCCC[C@H]3C)n2C)S(C)(=O)=O)cc1 15019674 STWVBENJYNLBDP-SJLPKXTDSA-N 465.645 2.877 0 40 JFAB Cc1ccc(N(Cc2nnc(SCc3nc4ccccc4c(=O)[nH]3)n2C)S(C)(=O)=O)cc1 15019682 AUDKBIFOYIRCDA-UHFFFAOYSA-N 470.580 2.619 0 40 JFAB O=C(CNc1ccc(Br)cc1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 15376522 VNZHULVUMLBIRI-UHFFFAOYSA-N 452.374 2.535 0 40 JFAB CCn1c(=O)c(C(=O)CN(Cc2cccs2)C[C@H]2CCCO2)c(N)n(Cc2ccccc2)c1=O 17307919 SCGRWTYATOAPOX-LJQANCHMSA-N 482.606 2.586 0 40 JFAB COC(=O)[C@@]1(CCSC)N[C@H](c2ccc(OC)cc2OC)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 20150632 OZRQGFYSBQVKDI-QDMVCWPOSA-N 484.574 2.819 0 40 JFAB COc1ccc(C(=O)N/C(=C\c2cn(C)c3ccccc23)C(=O)NCCCN2CCOCC2)cc1 20230735 PYAZMWWFUVXJDR-MOHJPFBDSA-N 476.577 2.796 0 40 JFAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3cccc(OC)c3)CC2)N[C@H]1c1cccc(C)c1 20801501 QOHXVTJRSRTMHP-YADHBBJMSA-N 450.539 2.532 0 40 JFAB Cc1ccc(N2C[C@H](C(=O)Nc3nnc(SCCN4CCOCC4)s3)CC2=O)cc1C 22627832 VJGWZWNPKXIJRH-MRXNPFEDSA-N 461.613 2.571 0 40 JFAB O[C@@H](CNCCNC[C@@H](O)COCc1ccccc1Cl)COCc1ccccc1Cl 22790028 QETCUJTUTRYLSX-BGYRXZFFSA-N 457.398 2.628 0 40 JFAB CN(C)c1nc(N)nc(COC(=O)c2ccc(N3C(=O)c4cccc5cccc(c45)C3=O)cc2)n1 23075206 IBSFFEGCKDETCI-UHFFFAOYSA-N 468.473 2.831 0 40 JFAB CC(C)Cc1csc2c1c1nc(Cc3ccccc3)nn1c(=O)n2CC(=O)N1CCOCC1 32096140 NQLLZUIGQGIFLT-UHFFFAOYSA-N 465.579 2.754 0 40 JFAB C[C@H](NC(=O)CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2)c1ccc2c(c1)OCCO2 32678830 LJAQGUTWAIIOCL-KRWDZBQOSA-N 490.578 2.945 0 40 JFAB C[C@@H]1CCCN(c2nccn3c(=O)n(CC(=O)Nc4ccc(Br)cc4F)nc23)C1 33309998 FUNQWPDSBUOOSI-GFCCVEGCSA-N 463.311 2.668 0 40 JFAB CCOC(=O)c1sc2cccc(F)c2c1CN1CCN(S(=O)(=O)N(CC)CC)CC1 34878971 IBPIZYKOKQISMV-UHFFFAOYSA-N 457.593 2.921 0 40 JFAB CCn1nc(C)c2c1c(=O)n(Cc1ccccc1)c(=O)n2CC(=O)Nc1ccc(F)c(F)c1 35374064 HBJBZKMDSATXQF-UHFFFAOYSA-N 453.449 2.653 0 40 JFAB Cc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)S(C)(=O)=O)c(C)c1 44905076 DZDAPHWPPVTNRA-UHFFFAOYSA-N 488.591 2.904 0 40 JFAB CC1CCN(C(=O)[C@H](NCC(=O)Nc2ccccc2SCC(N)=O)c2ccccc2)CC1 48326741 CBOOTJWXKBTFLG-HSZRJFAPSA-N 454.596 2.792 0 40 JFAB CC(=O)c1ccc(N2CCN([C@H](C)C(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)CC2)cc1 58159634 JGTXCXBOUAIXRA-GOSISDBHSA-N 472.611 2.597 0 40 JFAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1[C@@H]1SCC(=O)Nc2c1c(O)nn2C1CCSCC1 96116761 LCEHDHHMYHYSCX-KDOFPFPSSA-N 497.668 2.604 0 40 JFAB CC(C)[C@H](NS(=O)(=O)c1cccs1)C(=O)NCCN1C(=O)S/C(=C/c2ccccc2)C1=O 97985855 GVIXEJAHTAAYER-QCUIPMNBSA-N 493.632 2.904 0 40 JFAB COCCn1/c(=N/C(=O)c2ccc(C(=O)c3ccccc3)cc2)sc2cc(S(N)(=O)=O)ccc21 100872910 QSNFBRSLVLRQQN-LCUIJRPUSA-N 495.582 2.969 0 40 JFAB Cc1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@H]([C@H]5C(=O)N([C@@H](C)C(=O)O)C(=O)[C@H]45)[C@H]23)cc1 100902114 PNJWLTBJBFDYNO-NRJCGWFSSA-N 470.572 2.691 0 40 JFAB Cc1ccc(C(C)C)c(OC[C@@H](O)Cn2c(N3CCC[C@@H](C)C3)nc3c2c(=O)n(C)c(=O)n3C)c1 102916188 ROGGLTPKFKZNIH-MOPGFXCFSA-N 483.613 2.542 0 40 JFAB CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 222912593 IVDQOXFQYXSBGE-IBGZPJMESA-N 467.591 2.666 0 40 JFAB CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)Cc1ccccc1Cl 223400418 XQBLOGPIACMXCV-UHFFFAOYSA-N 486.015 2.525 0 40 JFAB O=C(NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(Cl)cc1Cl 224428606 CDYQGPXNJCQIDW-UHFFFAOYSA-N 459.351 2.823 0 40 JFAB COc1cccc(OCCNC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(C(C)(C)C)ccc3O2)c1 224490627 KGUVYRZEULIWPT-NRFANRHFSA-N 462.568 2.715 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C 224870190 ZDEYJTFJFXGMNM-KRWDZBQOSA-N 496.580 2.521 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 225428504 AHPSLABIFVXVNK-ZDUSSCGKSA-N 473.929 2.548 0 40 JFAB CCOc1ccc(-c2noc(CNC(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)n2)cc1 225542513 HAAXWKUYMJAIKL-KRWDZBQOSA-N 488.541 2.992 0 40 JFAB O=C(Cn1ccc(=O)c2cc(Br)ccc21)N1CCN(Cc2ccc3c(c2)OCO3)CC1 225730481 ZMNQXXSXZXQYAN-UHFFFAOYSA-N 484.350 2.837 0 40 JFAB COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)NCc2c(OC)cccc2OC)CC1 226081063 LVKNJWMPRZIOOA-UHFFFAOYSA-N 462.568 2.738 0 40 JFAB C/C=C(\C)[C@H](O)[C@H](C)/C=C(\C)[C@H](O)[C@H](C)/C=C(\C)[C@H](O)[C@H](C)/C=C(\C)[C@@H](O)[C@H](O)C(=O)O 248240824 FAFFKNVECSVFQT-BBCJQTAHSA-N 454.604 2.589 0 40 JFAB biogenic,in-vitro CN1CCC(C(=O)N2CC[C@H](Oc3ccc(Cl)cc3)[C@@H](CC(=O)N3CCOCC3)C2)CC1 257239643 HQFPOGNMMQFLRR-UGKGYDQZSA-N 464.006 2.527 0 40 JFAB CC(C)(NC(=O)Cc1ccccc1F)C(=O)N1CCOC[C@H](Cc2cccc3[nH]ncc23)C1 257326299 WWRKKCYWQMGEFP-QGZVFWFLSA-N 452.530 2.857 0 40 JFAB COc1ccc(Cl)cc1N(CC(=O)NCCCn1ccnc1)S(=O)(=O)c1ccccc1 408613804 YGESYMXOXJEGCW-UHFFFAOYSA-N 462.959 2.947 0 40 JFAB Cc1cccc(CN(CC(=O)N2CCC(C(N)=O)CC2)S(=O)(=O)c2ccc(Cl)cc2)c1 409019397 RZHKQVGEIAUEJI-UHFFFAOYSA-N 463.987 2.563 0 40 JFAB CCOc1c(I)cc(/C=C2/NC(=O)N(C)C2=O)cc1I 409193293 IMFDSEBWOPXAOK-UXBLZVDNSA-N 498.058 2.817 0 40 JFAB CCO[C@H](C)C(=O)Nc1nnc(S[C@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)s1 513729958 UKIGEPJAALBIFW-ZIAGYGMSSA-N 490.611 2.819 0 40 JFAB COc1cc(C(=O)NCC(=O)O[C@@H](C)C(=O)Nc2ncc(Cl)cc2Cl)cc(OC)c1OC 3347963 OAAKYJOGLHPBMD-JTQLQIEISA-N 486.308 2.714 0 40 JFAB COc1ccc(CC(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1OC 3547418 WRRMFYUBLYLEMM-UHFFFAOYSA-N 472.485 2.798 0 40 JFAB CCCCn1c(SCC(=O)c2ccc3c(c2)NC(=O)CO3)nc2cc(S(N)(=O)=O)ccc21 6017594 JJPWCZTVMILYRL-UHFFFAOYSA-N 474.564 2.790 0 40 JFAB COc1ccc2c(c1)c1nc3n(c(=O)c1n2CC(=O)NCCc1ccc(OC)c(OC)c1)CCS3 9130272 WCUGNVLMLHDGBU-UHFFFAOYSA-N 494.573 2.842 0 40 JFAB CN(C(=O)/C=C/c1cc(Br)ccc1F)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9245372 OXWNORDDGFXWOF-JXMROGBWSA-N 473.302 2.745 0 40 JFAB COc1ccc(CNC(=O)[C@H](C)OC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1 9441542 WLHYPYHCVYUMFD-IBGZPJMESA-N 488.606 2.961 0 40 JFAB CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(C(=O)Nc2cc(C(N)=O)cc(C(N)=O)c2)c1 9517067 GKHNWUGKBOPBRB-UHFFFAOYSA-N 486.937 2.615 0 40 JFAB CCN(C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C[C@H]1CCCO1)[C@H]1CCS(=O)(=O)C1 9612577 VBMHNQIQNXJSOH-ZWKOTPCHSA-N 499.058 2.905 0 40 JFAB O=C1CCCN1Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)cc1 9872209 BWKOIQOSIHNMKO-UHFFFAOYSA-N 481.618 2.835 0 40 JFAB CC(=O)Nc1ccc(SCC(=O)N2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)cc1 9915929 VWNHMBQLSXOBFV-UHFFFAOYSA-N 469.535 2.548 0 40 JFAB COc1cc(NC(=O)c2ccc(Cl)c(N3C(=O)CCS3(=O)=O)c2)cc(OC)c1OC 12003697 AIEVNBXNWLLULC-UHFFFAOYSA-N 454.888 2.685 0 40 JFAB O=C(Cn1c(=O)n(-c2ccccc2)c(=O)c2oc3ccccc3c21)NCc1ccc2c(c1)OCO2 12140733 IBCCTZBIKBSMCY-UHFFFAOYSA-N 469.453 2.944 0 40 JFAB COc1ccc(NC(=O)N[C@@H]2[C@H]3CO[C@H](O3)[C@H](N3CCC(Cc4ccccc4)CC3)[C@H]2O)cc1 12483481 ZGIZXAKMPVKWHM-UUFXTFJOSA-N 467.566 2.625 0 40 JFAB biogenic,in-vitro NC(=O)c1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1 12539811 RDXDCEVAWBDTOD-QFIPXVFZSA-N 475.501 2.805 0 40 JFAB CCOc1ccc(Oc2ccc(Cl)cc2NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1 12577714 RXJPDQVTKOLEEO-UHFFFAOYSA-N 483.912 2.917 0 40 JFAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)c3nn(C)c(=O)c4ccccc34)cc2)C1 12696588 APRIFFLTOJZVSA-IYBDPMFKSA-N 454.552 2.852 0 40 JFAB COc1cc(C(=O)Nc2ccc(I)cc2)c(N(C)S(C)(=O)=O)cc1OC 13582600 AKFKTTKMZYVAKV-UHFFFAOYSA-N 490.319 2.957 0 40 JFAB O=C(O)CCC(=O)N(Cc1ccc2c(c1)OCO2)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O 13595881 KCEMMKNUBYNPDH-MRXNPFEDSA-N 458.854 2.594 0 40 JFAB COc1ccc(CNC(=O)Cc2c(C)c3ccc(OC(C)=O)c(OC(C)=O)c3oc2=O)cc1OC 13610158 ORRSVOPIABIPFF-UHFFFAOYSA-N 483.473 2.828 0 40 JFAB CCOc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1ccccc1Br 13693268 VMAKHDTWEASZGY-UHFFFAOYSA-N 489.369 2.715 0 40 JFAB COc1cc(C2=N/C(=C\c3cn(S(=O)(=O)N(C)C)c4ccccc34)C(=O)O2)cc(OC)c1OC 13730038 DUTDGHAZWGFPPZ-YVLHZVERSA-N 485.518 2.666 0 40 JFAB O=C(Nc1ccc(N2CCOCC2)cc1N1CCOCC1)C1CCN(C(=O)c2ccc(F)cc2)CC1 14390676 XDHKCHFGUZOEKC-UHFFFAOYSA-N 496.583 2.990 0 40 JFAB Cc1ccc2c(c1C)NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]2[C@@H]2CCCN21 15958121 GZKPHPQAXMDRIN-PNOLHXSVSA-N 459.502 2.506 0 40 JFAB biogenic CCN(C(=O)[C@H](C)Sc1nnc(-c2ccc(OC(F)F)cc2)o1)[C@H]1CCS(=O)(=O)C1 16820748 OGDCICFMRAMZLW-AAEUAGOBSA-N 461.512 2.854 0 40 JFAB COc1ccc(CNC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)cc1OC 17068937 AIOBABMCNXQPAK-UHFFFAOYSA-N 459.977 2.635 0 40 JFAB CCN1CCN(C(=O)c2cc(-c3ccc(OC)cc3)nc3c2c(C)nn3[C@@H]2CCS(=O)(=O)C2)CC1 17288393 WMTMMPLSHHBIBO-LJQANCHMSA-N 497.621 2.553 0 40 JFAB COc1ccc2[nH]c3c(c2c1)CN(C(=O)CN1CCN(Cc2ccc4c(c2)OCO4)CC1)CC3 19369998 VYUFZCPLDUGDFT-UHFFFAOYSA-N 462.550 2.608 0 40 JFAB biogenic COc1ccc(NC(=O)c2cccc(CN3CCOCC3)c2)cc1S(=O)(=O)N1CCCCC1 20111257 MCZSIYVHJPGJRM-UHFFFAOYSA-N 473.595 2.954 0 40 JFAB NS(=O)(=O)c1ccc(NC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(Cl)cc2)cc1 20889273 OZCNVDVCCBMNLI-UHFFFAOYSA-N 491.978 2.991 0 40 JFAB CCCCn1c(COC(=O)c2ccc3c(c2)NC(=O)CS3)nc2cc(S(N)(=O)=O)ccc21 21275771 WFSVGIOXQRAVIO-UHFFFAOYSA-N 474.564 2.885 0 40 JFAB CCN(C(=O)COC(=O)c1ccc2ccccc2c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 21942113 KDXPNJAFTFIUIM-UHFFFAOYSA-N 472.501 2.530 0 40 JFAB O=C(c1ccc(=O)n(CCOc2ccccc2)n1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 22358680 UEWKUGCKWLFUMA-UHFFFAOYSA-N 473.455 2.699 0 40 JFAB O=C(NC[C@H](c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1)C(=O)NC1CCCCC1 22851427 AXRQAKYEFMVICJ-HSZRJFAPSA-N 496.583 2.983 0 40 JFAB COCCn1c(S[C@@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)nnc1-c1ccncc1 23078189 QLLSRBQNOCRYSB-KRWDZBQOSA-N 468.583 2.942 0 40 JFAB COc1ccc(CN2CCN(C(=O)[C@H](Cc3ccccc3)NC(=O)c3ccco3)CC2)cc1OC 23740459 MQXPMZQMDGPYAG-QFIPXVFZSA-N 477.561 2.982 0 40 JFAB O=C1C[C@H](N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)C(=O)N1c1ccc(F)cc1F 25777257 XDMGXMKOFFCBIU-QFIPXVFZSA-N 485.512 2.756 0 40 JFAB COc1ccc(NC(=O)CSc2nn3c(=O)c(Cc4ccc(OC)c(OC)c4)nnc3s2)cc1 27526496 SNBSEJYKTZTNKR-UHFFFAOYSA-N 499.574 2.893 0 40 JFAB C[C@H](NC(=O)c1ccccc1)C(=O)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 30996324 LXJYTCUNNPJFIJ-AWEZNQCLSA-N 470.378 2.645 0 40 JFAB CN(C)S(=O)(=O)c1ccccc1CNC(=O)COC(=O)c1cc2ccc(Br)cc2[nH]1 31417453 VPXRIPDAVVDYSV-UHFFFAOYSA-N 494.367 2.654 0 40 JFAB CC(=O)[C@H]1C[C@@H](CC(=O)N[C@H](O)C(Br)(Br)Br)C1(C)C 35181694 ACVOQMCJYKGONO-QXFUBDJGSA-N 463.992 2.901 0 40 JFAB O=C(CN1CCN(S(=O)(=O)c2ccc(Br)s2)CC1)N1CCCc2ccccc21 35459490 OBKOQEZJWXULNT-UHFFFAOYSA-N 484.441 2.796 0 40 JFAB Cc1cc(NC(=O)CSc2nnc(N3CCN(C(=O)c4cccs4)CC3)s2)no1 35597069 RHCIYJLCTDOWJD-UHFFFAOYSA-N 450.571 2.589 0 40 JFAB COC(=O)C1=C(CN2CCN(c3ccccc3C)CC2)NC(=O)N[C@@H]1c1ccc(OC)cc1 57478326 CTLBUTVIYQRDQL-HSZRJFAPSA-N 450.539 2.607 0 40 JFAB CC1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCN(Cc4ccccc4)C3)cc2)CC1 57698604 CGZAIBHPDTVBRD-UHFFFAOYSA-N 477.652 2.961 0 40 JFAB CSc1nc2cc(C)n(CC(=O)Nc3ccc(S(C)(=O)=O)cc3)c2c(=O)n1CC(C)C 67320182 UUXAJIORVXCRPO-UHFFFAOYSA-N 462.597 2.927 0 40 JFAB CC[C@H]1CCc2sc(-c3nnc(SCc4nc5c(c(=O)[nH]c(=O)n5C)n4C)n3C)cc2C1 69416383 UUFFNLZLVHYPOM-NSHDSACASA-N 471.612 2.625 0 40 JFAB C[C@H](NC(=O)CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)c1ccc2c(c1)OCCO2 89905111 SIJNVHFJLNIWSY-IBGZPJMESA-N 495.601 2.795 0 40 JFAB COc1ccc(OCCc2nnc(NC(=O)CCN3C(=O)c4ccccc4C3=O)s2)cc1 95116478 WMSIMYRTNBWNDT-UHFFFAOYSA-N 452.492 2.793 0 40 JFAB CC(C)C[C@H](C(=O)O)N1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5cccnc5)[C@@H]34)[C@@H]2C1=O 217625709 BDHMULYMCDXLER-VESCYIMQSA-N 499.614 2.804 0 40 JFAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 222580051 MBSNJTSZDYLFBQ-TZRRMPRUSA-N 491.563 2.853 0 40 JFAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 222581438 VOFAJELSYVNGJI-LJQANCHMSA-N 491.997 2.817 0 40 JFAB CCOc1cc(CNC(=O)[C@H](CC)Oc2ccc(N(C)S(C)(=O)=O)cc2)ccc1OC 224656579 GOJIBOGEDOTZQW-IBGZPJMESA-N 450.557 2.964 0 40 JFAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C 225093169 ZUMLWLZTSIFACP-JOCHJYFZSA-N 492.617 2.772 0 40 JFAB COc1cccc(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1 225682205 XNRLVIAGBLFBRO-SFHVURJKSA-N 493.601 2.790 0 40 JFAB C[C@@H](Oc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)C(=O)N1CCOCC1 408597357 VBRLMKFMAGXWMD-CQSZACIVSA-N 469.357 2.876 0 40 JFAB Cc1ccccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)c(Cl)c2)C1 408650613 BXJGLIGWNNAWPC-CQSZACIVSA-N 464.305 2.977 0 40 JFAB O=C(Cn1cc(/C=C2\SC(=O)N(CC(=O)N3CCOCC3)C2=O)c2ccccc21)NC1CCCC1 409137165 UGMUFMYWPRDZQS-BKUYFWCQSA-N 496.589 2.595 0 40 JFAB CC(=O)N1CCN(CC2(O)CCN(c3cccc(C)c3)CC2)C[C@](O)(COc2cc(C)cc(C)c2)C1 585287611 POABDFPBQVDCOE-GDLZYMKVSA-N 495.664 2.917 0 40 JFAB CC(C)C[C@@H]1NC(=O)C2(CCCCOCCCNC1=O)CCN(Cc1nccs1)CC2 643581705 SNRYDWKTLHYXJH-IBGZPJMESA-N 450.649 2.963 0 40 JFAB COc1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)Cc2ccccc2F)c(C(F)(F)F)c1 1544876481 UQSOACZYYLZCFV-BEFAXECRSA-N 454.420 2.674 0 40 JFAB COc1ccc(Cl)cc1NC(=O)CN(C)CC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O 3431266 NWBLMZUCWDLJIH-UHFFFAOYSA-N 471.945 2.655 0 40 JFAB O=c1[nH]c(O)c([C@H]2NCCc3c2[nH]c2ccccc32)c(=O)n1-c1ccc(Br)cc1 8917883 HHUBOOFATUNFFZ-GOSISDBHSA-N 453.296 2.710 0 40 JFAB biogenic COCCn1c(COc2ccccc2-c2ccccc2)nnc1SCC(=O)N1CCNC1=O 9350470 HLOUFNJHXTYVMQ-UHFFFAOYSA-N 467.551 2.814 0 40 JFAB COc1ccc(/C=C2/N=C(SCC(=O)NC(N)=O)N(c3ccc(OC(F)F)cc3)C2=O)cc1 9452440 VBFSFNCCGQLUTB-MHWRWJLKSA-N 476.461 2.968 0 40 JFAB Cc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)NCc4ccc(F)cc4)nn23)cc1 9578499 ZHAIDEUFYADXQD-UHFFFAOYSA-N 478.553 2.953 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2ccc(-n3cnnn3)cc2)c1 9716080 MVDZPJMQGJOEII-UHFFFAOYSA-N 469.571 2.545 0 40 JFAB COc1cccc2cc(C(=O)O[C@H](C)C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c(=O)oc12 9956615 NRQFJYLOTMVAQF-OAHLLOKOSA-N 477.473 2.783 0 40 JFAB CCCCN(C(=O)c1ccc(S(=O)(=O)N2CCC(C)CC2)cc1)[C@H]1CCS(=O)(=O)C1 10641542 SBCABQBISIQFNL-IBGZPJMESA-N 456.630 2.537 0 40 JFAB COc1ccc(CCNC(=O)CSc2ncnc3c2nnn3-c2ccc(F)cc2)cc1OC 11758629 RPZMBDDDBUWIDO-UHFFFAOYSA-N 468.514 2.818 0 40 JFAB CCc1cc(=O)oc2c(C)c(OCC(=O)NCCC(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)ccc12 11866979 PRNWCEKWFTVSGS-SIBVEZHUSA-N 470.566 2.703 0 40 JFAB biogenic CC(=O)N1CCC2(CC1)CC(=O)c1ccc(OCC(=O)Nc3ccc(Cn4cncn4)cc3)cc1O2 12409271 LRZKKCATWCPFSX-UHFFFAOYSA-N 489.532 2.690 0 40 JFAB CCCn1c(C)cc(C(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@@H](C)O)c1C 12622034 FNMJMLXEJVQQKV-QRWLVFNGSA-N 470.975 2.622 0 40 JFAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CCC(=O)N2CCC[C@H](C(N)=O)C2)cc1 12688592 LUBINAZWJPRKII-REWPJTCUSA-N 462.550 2.877 0 40 JFAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](CC(C)C)N1C(=O)c2ccccc2C1=O 12744416 CDIABNNNFWLPRD-IBGZPJMESA-N 473.551 2.595 0 40 JFAB COc1cc(Br)c(CC(=O)N2CCN(CC(=O)Nc3cccc(F)c3)CC2)cc1OC 12852703 UMHGQSVOULWCMJ-UHFFFAOYSA-N 494.361 2.931 0 40 JFAB CCOc1ccc(NC(=O)CCn2ncc(=O)c3ccccc32)cc1S(=O)(=O)N1CCCC1 12914373 MTWHSGDUIKQJKJ-UHFFFAOYSA-N 470.551 2.609 0 40 JFAB CC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)OCc1nc(N)nc(Nc2ccc(F)cc2)n1 12917276 FHOAFUSIDBBAPU-SFHVURJKSA-N 456.453 2.973 0 40 JFAB C[C@H](OC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)C(=O)N1c2ccccc2NC(=O)C1(C)C 12939070 RXHDBIHVHWCNPK-AWEZNQCLSA-N 460.490 2.652 0 40 JFAB O=C(c1nn(-c2ccccc2)c(=O)c2ccccc12)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 13164696 ACXFIJHRSGVMOW-DEOSSOPVSA-N 496.523 2.510 0 40 JFAB CC(C)Oc1ccc(NS(=O)(=O)c2ccc(N3C(=O)C(C)(C)CS3(=O)=O)cc2)cc1 13692027 GGWLYDBNHAEMIE-UHFFFAOYSA-N 452.554 2.977 0 40 JFAB CCn1c(SCC(=O)Nc2ccc(OC)cc2)nc(O)c([C@@H]2NCCc3ccccc32)c1=O 13757786 UAUJHVJWLGHIHV-OAQYLSRUSA-N 466.563 2.943 0 40 JFAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)CCc1nc(-c2cccs2)no1 14242447 MWBVJRRYVPWQJH-OAHLLOKOSA-N 463.585 2.562 0 40 JFAB CC(C)(C)NC(=O)CN1CCN(C(=O)CSc2ncnc3sc4c(c23)CCCC4)CC1 14248837 JFJZLJCMWYRDHO-UHFFFAOYSA-N 461.657 2.721 0 40 JFAB CCC[C@H](NC(=O)NCc1ccc(F)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 14342761 IXOSGCJSFJDIJX-QFIPXVFZSA-N 490.601 2.635 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)C12C[C@@H]3C[C@H](C1)CC(n1cncn1)(C3)C2 15931639 HBXNEUHDIKHABL-WVKNIADZSA-N 455.584 2.997 0 40 JFAB COc1ccc(CCNC(=O)COc2ccc(Cl)cc2S(=O)(=O)N2CCCC2)cc1OC 19935225 JPTQDKXIFUYAAO-UHFFFAOYSA-N 482.986 2.879 0 40 JFAB Cc1cc(C)cc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)S(C)(=O)=O)c1 20460351 PGWBNIQXEIREMJ-UHFFFAOYSA-N 488.591 2.904 0 40 JFAB CS(=O)(=O)N(CC(=O)NCc1ccc(-n2ccnc2)cc1)c1ccc(Br)cc1 20495129 FDLPFXWBPFSASM-UHFFFAOYSA-N 463.357 2.717 0 40 JFAB O=C(Cn1ccc2ccc(Br)cc21)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 20744738 SYLIUOBVFXGEON-OAQYLSRUSA-N 484.350 2.915 0 40 JFAB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3cccc(OC)c3)CC2)N[C@@H]1c1cccc(C)c1 20801493 QOHXVTJRSRTMHP-FGZHOGPDSA-N 450.539 2.532 0 40 JFAB O=C(CSc1nc(-c2ccccc2)n[nH]1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 21108772 GZJGAYPMIWIGQR-UHFFFAOYSA-N 493.998 2.877 0 40 JFAB Cc1sc2nc(CS[C@@H](C)C(=O)NN3C(=O)NC4(CCCCC4)C3=O)[nH]c(=O)c2c1C 21873133 VLZKRWCQSNLGEH-LBPRGKRZSA-N 463.585 2.509 0 40 JFAB CCOc1ccc(NC(=O)CSc2nc(=O)n(CCCN3CCOCC3)c3c2CCCC3)cc1 22909223 XEYOSMMFGSXQJA-UHFFFAOYSA-N 486.638 2.974 0 40 JFAB CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)[C@H]1CC(=O)N(c2cccc(Br)c2)C1 23113233 WIASRLHOMAPYLK-HNNXBMFYSA-N 492.395 2.642 0 40 JFAB CCc1ccc(C(=O)Nc2cc3c(cc2Cl)OCO3)cc1S(=O)(=O)N1CCOCC1 23113250 MRDILSTVZFTGHX-UHFFFAOYSA-N 452.916 2.904 0 40 JFAB O=c1[nH]c(CN2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)nc2ccccc12 24097303 NKXIXIHFFQGCTA-UHFFFAOYSA-N 453.351 2.736 0 40 JFAB COCC(=O)N[C@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3ccc4c(c3)OCO4)[C@H](O)[C@H]2[C@@H]1C 30883806 QMWHKZMENWVURC-QPQZNJHESA-N 474.598 2.622 0 40 JFAB biogenic,in-vitro COc1ccc(CCN2C[C@H](C(=O)OCC(=O)N[C@H](C)c3ccc(F)cc3)CC2=O)cc1OC 32957326 SKEYQMCRQMNNNM-VQIMIIECSA-N 472.513 2.655 0 40 JFAB CC(C)CN(C(=O)CCC(=O)NCc1ccc(Cl)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 33401783 ZHWATKLCMBVUQF-UHFFFAOYSA-N 477.993 2.514 0 40 JFAB COc1ccc(C(=O)NCCc2nnc(SCC(=O)Nc3cccc(OC)c3)n2C)cc1 33632283 MVFQHDIVTHBEHX-UHFFFAOYSA-N 455.540 2.536 0 40 JFAB O=S(=O)(NC1CCCCC1)c1ccc(S(=O)(=O)N2CCN(C3CCCCC3)CC2)cc1 36316812 XALPIEUAGSBEOC-UHFFFAOYSA-N 469.673 2.937 0 40 JFAB COc1ccc(OCC(=O)Nc2cc(-c3ccc(OC)cc3)nn2[C@H]2CCS(=O)(=O)C2)cc1 41024865 HLNSRRRIYSUCEP-KRWDZBQOSA-N 471.535 2.944 0 40 JFAB CCOc1ccc(-n2c(SCC(=O)NCc3cccc(OC)c3)nc3[nH]ncc3c2=O)cc1 51316529 WMKHWDIHTSWGFN-UHFFFAOYSA-N 465.535 2.925 0 40 JFAB CCOc1ccc([C@H]2NC(=O)NC(CN3CCC(N4CCCCC4)CC3)=C2C(=O)OC)cc1 57415340 FVOUNNYKNQUKTP-HSZRJFAPSA-N 456.587 2.817 0 40 JFAB COc1ccc(Cn2nnnc2[C@@H](c2cc3c(C)cc(C)cc3[nH]c2=O)N2CCC(O)CC2)cc1 57589903 YVSVHXBRBIOFNF-XMMPIXPASA-N 474.565 2.734 0 40 JFAB CC(C)(C)OC(=O)N1CCC(CSc2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1 58159784 DHECGESCFWIKRQ-UHFFFAOYSA-N 457.618 2.842 0 40 JFAB COc1ccc([C@@H]2[C@@H](C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c3ccccc3C(=O)N2C)cc1 95479631 CXAKGPODUMBUCD-BJKOFHAPSA-N 493.585 2.612 0 40 JFAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)Cn3c(=O)sc4ccccc43)cc2)n1 95481759 GAZSJRYDIDNEIT-UHFFFAOYSA-N 469.548 2.909 0 40 JFAB COc1cc(-c2coc3ccc(OCC(=O)N[C@H]4CCS(=O)(=O)C4)cc23)cc(OC)c1OC 96231264 CMNUCDIJPPYPBV-HNNXBMFYSA-N 475.519 2.808 0 40 JFAB CCCCCOc1cccc(C(=O)/N=c2\sc3cc(S(N)(=O)=O)ccc3n2CC(=O)OC)c1 100876746 WAVMYZFGMKHXLY-GYHWCHFESA-N 491.591 2.833 0 40 JFAB CCOC(=O)CN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cc(C)n(CCCN2CCOCC2)c1C 223647883 ONVIIBPWKHMSHX-DNQXCXABSA-N 485.654 2.758 0 40 JFAB CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 225433610 NDWBGYCCWSYVLC-WOJBJXKFSA-N 489.638 2.836 0 40 JFAB CCCN1C(C)=NS(=O)(=O)c2cc(C(=O)N3C[C@H](C(=O)OC)Oc4ccccc43)ccc21 225866027 WETVWCABVXQSRA-LJQANCHMSA-N 457.508 2.605 0 40 JFAB C[C@@H]1CCCC[C@@H]1n1c(SCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)nnc1-c1cccnc1 245228298 OJVIPSHJPBMIRS-NJAFHUGGSA-N 463.629 2.829 0 40 JFAB C/C=C(\C)[C@H](O)[C@H](C)/C=C(\C)[C@H](O)[C@H](C)/C=C(\C)[C@H](O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](O)C(=O)O 248240826 FAFFKNVECSVFQT-BDNCRBGOSA-N 454.604 2.589 0 40 JFAB biogenic,in-vitro O=C(COc1cccc(/C=c2\sc3nc(-c4ccncc4)nn3c2=O)c1)Nc1ccccc1 256055733 QZOFDJXOZZQGSC-ZHZULCJRSA-N 455.499 2.778 0 40 JFAB CN1C(=O)N(CC(=O)N2CCCC[C@H]2CCNC(=O)c2ccccc2)C(=O)C12CCCCC2 257231233 GFWUTDFKSPSSMQ-FQEVSTJZSA-N 454.571 2.785 0 40 JFAB CCc1cc(C(=O)N2CC[C@H](Oc3ccc(Cl)cc3)[C@@H](CC(=O)N3CCN(C)CC3)C2)on1 257240236 HSRCVOPQGPGJLI-UWJYYQICSA-N 474.989 2.964 0 40 JFAB Cc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)ncc1C(=O)N(CC(=O)O)Cc1cccc(F)c1 257263999 LSKTXHGJKCYNFC-UHFFFAOYSA-N 487.532 2.708 0 40 JFAB COc1ccc(C)cc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O 260733835 KWHZXINFXGDNTE-GOSISDBHSA-N 493.601 2.851 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)C2)cc1 260749545 WANMGFHIKOFLLK-SFHVURJKSA-N 479.624 2.593 0 40 JFAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1Cl 408592694 LJGBDZYCOPBCBL-KRWDZBQOSA-N 466.003 2.981 0 40 JFAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCN(Cc3ccccc3)CC2)cc1Cl 408622969 OKOORTBUCLYORD-QGZVFWFLSA-N 466.003 2.750 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3C(=O)O)c(=O)n2[C@H]1c1ccc(C)cc1 408835796 ZHMDJQFPIISHKU-FNGUVFISSA-N 462.527 2.805 0 40 JFAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)ccc1OCC(N)=O 409201377 MIMADZLQNLNGTP-ODLFYWEKSA-N 485.518 2.633 0 40 JFAB COc1ccc(CN(C(=O)c2ccc(S(=O)(=O)c3ccccc3)o2)[C@@H]2CCS(=O)(=O)C2)cc1 526052187 CSHIYJYWBXDGBJ-GOSISDBHSA-N 489.571 2.951 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3O)c(=O)n2[C@H]1c1cccs1 2697562 PNANHSFSNKRTSS-QMJOVRGKSA-N 456.545 2.574 0 40 JFAB COc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)cc1OC 3373297 PHBLTWUBGLELMF-UHFFFAOYSA-N 464.430 2.889 0 40 JFAB CC(C)CNS(=O)(=O)c1cc(C(=O)OCC(=O)NCC(F)(F)F)c(Cl)cc1Cl 3482016 QLBFJVSPNNVETL-UHFFFAOYSA-N 465.277 2.763 0 40 JFAB COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C 4016610 FPCAHLAFKGGPQW-SJORKVTESA-N 450.532 2.512 0 40 JFAB C[C@@H](Sc1ncc(-c2ccc(Br)cc2)[nH]1)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1 8720228 PWPKOFBXHVZUEQ-BXUZGUMPSA-N 458.403 2.965 0 40 JFAB CCCCCCN1C(=O)NC(=O)[C@]2(Cc3c(nc4ccccn4c3=O)N3CCc4ccccc4[C@@H]32)C1=O 9172723 MFMSLQOGMZTAIV-SKCUWOTOSA-N 499.571 3.000 0 40 JFAB NC(=O)C1CCN(C(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccc4c(c2)OCO4)N3)CC1 9435281 OWZFESWNDKGDOH-GUYCJALGSA-N 465.432 2.610 0 40 JFAB CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)N(C)CC(=O)NCc3ccco3)cc2)cc1 9464657 AIKLUOLUQLBLBE-UHFFFAOYSA-N 471.535 2.868 0 40 JFAB CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)c1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1 9581035 SOXWECVUCKTKCR-GOSISDBHSA-N 465.959 2.508 0 40 JFAB CN(C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C[C@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1 9662762 UHIACCARCKAQEZ-IAGOWNOFSA-N 485.031 2.515 0 40 JFAB CN(C[C@@H]1COc2ccccc2O1)C(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 9713716 OQEOTXYSCZJERN-OAQYLSRUSA-N 471.513 2.780 0 40 JFAB CCN1CCN(c2ccc(NC(=O)[C@H]3CCCN3S(=O)(=O)c3ccc(F)cc3)cc2)CC1 9739573 FQVAQJMJEGUWFA-JOCHJYFZSA-N 460.575 2.759 0 40 JFAB Nc1c(N(Cc2ccco2)C(=O)COc2ccccc2F)c(=O)[nH]c(=O)n1Cc1ccccc1 9796585 RSBZOQKWJCTUJF-UHFFFAOYSA-N 464.453 2.511 0 40 JFAB Cc1ccc(Cn2nc(C)c(C(=O)OCC(=O)Nc3cccc(S(N)(=O)=O)c3)c2Cl)cc1 9811691 OVRYQRTVRIGKBY-UHFFFAOYSA-N 476.942 2.645 0 40 JFAB CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1ccc(NC(=O)C3CC3)cc1)n2C 9897132 FTSYTDADDIUPHF-UHFFFAOYSA-N 469.567 2.743 0 40 JFAB Cc1c(NC(=O)CSCc2nc(N)nc(Nc3ccccc3)n2)c(=O)n(-c2ccccc2)n1C 9937367 LYKWSLQUGGEBNB-UHFFFAOYSA-N 476.566 2.867 0 40 JFAB Cc1nc(Cc2nnc(SCC(=O)N(c3ccccc3)[C@H]3CCS(=O)(=O)C3)o2)cs1 9953312 UNJGCZVCUCWPKS-INIZCTEOSA-N 464.594 2.738 0 40 JFAB CCn1c(COC(=O)c2cccc(C)c2NC(C)=O)nc2cc(S(=O)(=O)N(C)C)ccc21 11033987 VJXDYCOCAFLMKH-UHFFFAOYSA-N 458.540 2.930 0 40 JFAB CC(C)(C)c1ccc(S(=O)(=O)N(CCO)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1 12474327 ZPOJNHOLYQJMSM-UHFFFAOYSA-N 458.536 2.738 0 40 JFAB COCCN(C(=O)CCC(=O)Nc1cc(C)on1)[C@H](C(=O)NC(C)(C)C)c1ccc(OC)cc1 12492527 CUBRWLIJVQASRA-QFIPXVFZSA-N 474.558 2.841 0 40 JFAB CCCn1c(=O)n(CC(=O)N2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)c2ccccc21 12746293 MFBSBTHBUIFNFE-UHFFFAOYSA-N 494.976 2.539 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCC(C(=O)N4CCCCCC4)CC3)C2)cc1 12790077 BLUBNQIDZYHALD-OAQYLSRUSA-N 491.654 2.737 0 40 JFAB COc1ccc(NC(=O)CN(C)C(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1 12875032 BVSJYMTXIKTZAC-UHFFFAOYSA-N 454.552 2.902 0 40 JFAB COCCNC(=O)[C@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1F 13508458 FSXQVXSOHSYJQL-QFIPXVFZSA-N 451.458 2.701 0 40 JFAB CC(=O)c1cccc(/N=c2\scc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2CCO)c1 13555276 MBXRJKKISHACQM-VHXPQNKSSA-N 487.603 2.665 0 40 JFAB COc1ccc(N2C(=O)[C@@H](C)CS2(=O)=O)cc1S(=O)(=O)Nc1ccccc1Br 13692380 ATPTYUCZCHANKW-NSHDSACASA-N 489.369 2.571 0 40 JFAB CCN(C(=O)CSc1nnc(CN(c2ccccc2)S(C)(=O)=O)n1C)c1ccccc1 15019726 OXVKEBBMKFHUCT-UHFFFAOYSA-N 459.597 2.927 0 40 JFAB COC(=O)c1cc(Br)ccc1S(=O)(=O)Nc1ccccc1C(=O)NC1CC1 15516840 PSEBNDUUVKNRMG-UHFFFAOYSA-N 453.314 2.929 0 40 JFAB COC(=O)c1cccc(NC(=S)N[C@H]2CO[C@@H]3[C@@H](n4cc(CC5CCCCC5)nn4)CO[C@H]23)c1 15709275 NTDBEQHYCNMLMM-FNAHDJPLSA-N 485.610 2.881 0 40 JFAB biogenic,in-vitro CCCc1cc(=O)[nH]c(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)n1 16045345 ZLVQDPVZULGOBV-UHFFFAOYSA-N 464.613 2.936 0 40 JFAB CCOC(=O)c1c(NC(=O)CN2c3ccc(S(N)(=O)=O)cc3C[C@H]2C)sc(C)c1C 16312012 UUWKTWHKKDLBLK-LLVKDONJSA-N 451.570 2.579 0 40 JFAB O=C(c1ccco1)N1CCN([C@@H](c2ccc(Cl)cc2)c2nnnn2C[C@@H]2CCCO2)CC1 19342056 VBONLWFLPLCHLW-ICSRJNTNSA-N 456.934 2.646 0 40 JFAB Cc1cc2cc(CN(C[C@H]3CCCO3)C(=S)NCCCN3CCOCC3)c(=O)[nH]c2cc1C 19824384 XSUCBNYWTNVKHB-JOCHJYFZSA-N 472.655 2.723 0 40 JFAB O=C(CCSc1nc(Cl)nc2nc[nH]c12)N1CCN(Cc2ccc3c(c2)OCO3)CC1 20650257 HJUXYJOGSKHNGC-UHFFFAOYSA-N 460.947 2.562 0 40 JFAB CCOC(=O)[C@@H]1C(=O)N(CCOC)c2nc3ccccc3n2[C@@H]1c1cc(OC)ccc1OC 20802487 ZIKZPVDNJTUTMS-LEWJYISDSA-N 453.495 2.815 0 40 JFAB COc1cc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)c(N(C)S(C)(=O)=O)cc1OC 22251447 CFOKMAGVBPTGFB-DHZHZOJOSA-N 473.595 2.571 0 40 JFAB C[C@@H](NC(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 22334770 XCIDCUWQEJWWHU-CYBMUJFWSA-N 478.514 2.752 0 40 JFAB O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 22928689 UACVXQGUHNTKOE-NRFANRHFSA-N 465.550 2.668 0 40 JFAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)C1=O 23955619 PYWCGWYHTPMRNA-LJAQVGFWSA-N 498.583 2.886 0 40 JFAB CCN(c1ccccc1)S(=O)(=O)c1ccc(N2CCN([C@@H](C(N)=O)c3ccccc3)CC2)nc1 23990135 VKCKXAIFAHTOTL-XMMPIXPASA-N 479.606 2.645 0 40 JFAB COc1ccc(NC(=O)c2cc(S(=O)(=O)Nc3ccc(F)cc3)ccc2C)cc1S(N)(=O)=O 26507754 XVXFJQHFOJPLOW-UHFFFAOYSA-N 493.538 2.843 0 40 JFAB O=C(CC[C@@H]1N=C(O)N(Cc2ccc3c(c2)OCO3)C1=O)NCCc1c[nH]c2ccc(F)cc12 32095525 KYZOCWCYBYYDGW-IBGZPJMESA-N 466.469 2.800 0 40 JFAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)O[C@H](C(N)=O)c2ccccc2)cc1 32869139 POLDJNDMOKYGEI-NRFANRHFSA-N 454.504 2.904 0 40 JFAB Cc1cc(CSc2ncccc2C(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)no1 35338744 ZQNVHMOPADAYQC-UHFFFAOYSA-N 487.607 2.859 0 40 JFAB CC(C)(C)N1C(=O)[C@H]2[C@@H](C1=O)[C@@H]([C@H](O)c1ccc(Cl)cc1)N[C@@]21C(=O)Nc2ccc(F)cc21 35808803 OHOFGOANDVJBSY-BERAWNTRSA-N 471.916 2.732 0 40 JFAB COc1ccc2[nH]cc(CCNC(=O)CCNC(=O)[C@H]3CS[C@@H]4c5ccccc5C(=O)N34)c2c1 43732652 QSUHFXRUDYJJBO-PXDATVDWSA-N 478.574 2.612 0 40 JFAB COc1cccc(CNC(=O)Cn2nc3c(-c4nc(-c5ccccc5)no4)cccn3c2=O)c1 57504005 JHACWVNURUHHQB-UHFFFAOYSA-N 456.462 2.538 0 40 JFAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)CN2CCN(c3ccccc3O)CC2)cc1 62734768 SHENHLGCYBUNHO-UHFFFAOYSA-N 494.617 2.974 0 40 JFAB CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H](CC(C)C)N[C@]4(C(=O)N(C)c5ccccc54)[C@@H]3C2=O)cc1 96287316 NSMSESWCYLWENI-IYCJUYGXSA-N 460.534 2.640 0 40 JFAB COc1ccc(/C=C2/SC(=O)N(CCNC(=O)CNC(=O)c3ccccc3C)C2=O)cc1 96852248 RRPFCUBLCGUNTK-CPNJWEJPSA-N 453.520 2.586 0 40 JFAB COC(=O)c1ccc(CNC(=O)[C@H](C)N2CCN(Cc3nc(-c4ccc(C)cc4)no3)CC2)cc1 96941322 GQYJNHXGUJMWKQ-IBGZPJMESA-N 477.565 2.654 0 40 JFAB CN(Cc1ccccc1)C(=O)CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1 101474969 RHCWPIGBOPBPAR-TYKWCNGQSA-N 457.596 2.546 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 223052885 CEBBPFXDIBFFOV-QFIPXVFZSA-N 459.612 2.949 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 223078899 OGVFWMJQLNBIIP-HXUWFJFHSA-N 496.029 2.976 0 40 JFAB CC(C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 224636331 BTPZNJGVMBTQAG-FFZOFVMBSA-N 459.974 2.923 0 40 JFAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 225263502 PJTJGRHWWWDPNZ-JOCHJYFZSA-N 493.601 2.934 0 40 JFAB Cc1nc(NS(C)(=O)=O)sc1C(=O)N1C[C@H](C(=O)NCc2ccccc2)Oc2ccccc21 225876214 XELNDBQPDOMOIH-GOSISDBHSA-N 486.575 2.547 0 40 JFAB CC(C)CN1CC(=O)N2CC[C@@H](CC(=O)N3CC[C@@H](O)C3)[C@@H](/C=C\COc3ccccc3C1)C2 253403193 PMMOIWIJDLWVRF-PLIZHBAWSA-N 469.626 2.541 0 40 JFAB CCc1ccc(N(CC(=O)N(Cc2ccc(OC)cc2)[C@H](CC)C(=O)NC)S(C)(=O)=O)cc1 260863059 VEFFHWXDYJWZFG-JOCHJYFZSA-N 475.611 2.577 0 40 JFAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 260902211 OODZGRRMAZBWIV-MSOLQXFVSA-N 463.575 2.924 0 40 JFAB Cc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(Cl)c(Cl)c3)C2)cc1 408654648 KSLRUWXZDLZMIP-AWEZNQCLSA-N 464.305 2.977 0 40 JFAB COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3cccc(OC)c3)[C@@H]2c2ccc(OC)cc2)cc1 409057789 LBHARJIFLJPOCI-LEMNDLQOSA-O 460.510 2.729 0 40 JFAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccc(Br)cc2F)cc1OC 409393763 XSBWCXMUTIVVCQ-JTQLQIEISA-N 461.309 2.911 0 40 JFAB O=C1[C@@H]2[C@H](Cc3ccccc3)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1c1ccc2c(c1)OCCO2 504338780 RLHWBSSYCMUDNB-GXCDUKDASA-N 481.508 2.626 0 40 JFAB biogenic COc1ccccc1CN1C(=O)N[C@@H](CC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@@H]45)[C@H]32)C1=O 524729576 ZIEKDMFODVATIT-KQWWLPFYSA-N 492.620 2.927 0 40 JFAB biogenic CC(C)(C)[C@@H]1CCc2c(sc3nnn(CC(=O)N4CCN(C(=O)c5ccco5)CC4)c(=O)c23)C1 1331984 ZGCPVKYZIWSZPM-OAHLLOKOSA-N 483.594 2.582 0 40 JFAB COC(=O)CN1C(=S)N(c2ccccc2)C(=O)[C@@H]1CC(=O)Nc1ccc(Br)cc1 2728803 GZQACMWXDPODBL-INIZCTEOSA-N 476.352 2.953 0 40 JFAB COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C 4016609 FPCAHLAFKGGPQW-IRXDYDNUSA-N 450.532 2.512 0 40 JFAB CCN(CC)CCCN(Cc1cc2ccc(OC)cc2[nH]c1=O)C(=S)NCCCN(C)C 6193024 JYGFSCQIXMNXPU-UHFFFAOYSA-N 461.676 2.897 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)c(OC)c3)c(=O)n2[C@H]1c1cccc(OC)c1 6488341 SPVMDOBDPWIZGJ-PZDOZLBDSA-N 480.542 2.521 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC)c(=O)n2[C@@H]1c1ccc(OC)cc1 8443181 BQLPXWDQFVGWQY-VOSMRYOYSA-N 464.543 2.816 0 40 JFAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)CN2C(=O)N[C@@]3(CCCCc4ccccc43)C2=O)c1 8772547 KPXGZPINFHHALY-RUZDIDTESA-N 498.605 2.829 0 40 JFAB CSCC[C@H](NC(=O)N1CCN(C(=O)c2c[nH]c3ccccc23)CC1)C(=O)Nc1nccs1 8991249 KVTCAKYWHCZVMT-SFHVURJKSA-N 486.623 2.852 0 40 JFAB CCc1ccc(N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3)CC2=O)cc1 9191112 WVZIFWKCYKBFEK-NQIIRXRSSA-N 471.579 2.698 0 40 JFAB CN(C)C(=O)CSC1=N[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl 9411121 PSDTWRUCQBUBKT-YPMHNXCESA-N 455.911 2.522 0 40 JFAB C[C@H]1CCC[C@@H](NC(=O)COC(=O)/C=C/C(=O)OCC(=O)N[C@H]2CCC[C@@H](C)[C@H]2C)[C@H]1C 9579881 FVQHZCLJEIVTDY-GXZYESDMSA-N 450.576 2.511 0 40 JFAB COc1ccc(CNC(=O)CSc2nnc(CCNC(=O)c3ccc(Cl)cc3)n2C)cc1 9594160 VHAYWOGEBDDVKC-UHFFFAOYSA-N 473.986 2.858 0 40 JFAB CC(C)CCN(C(=O)c1cc(=O)[nH]c2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9643611 INYAVEYQEZWZMS-UHFFFAOYSA-N 473.533 2.702 0 40 JFAB CCS(=O)(=O)c1ccc(C(=O)Nc2nc3ccc(S(=O)(=O)N(C)C)cc3s2)cc1 9660508 AGFPJGGWLMSFLD-UHFFFAOYSA-N 453.567 2.593 0 40 JFAB O=C(COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(F)cc1F 9664778 CROOPPJLBDWVET-KRWDZBQOSA-N 458.870 2.953 0 40 JFAB Cn1cnc2c1c(=O)n(CCCOc1ccc(C(=O)c3ccc(Cl)cc3)cc1)c(=O)n2C 9727197 JCALPQXOHJLWLW-UHFFFAOYSA-N 452.898 2.787 0 40 JFAB Cc1ccc(NC(=O)CSc2ccc3c(c2)OCCCO3)cc1S(=O)(=O)N1CCOCC1 10603421 JWUXQRVNBMLENM-UHFFFAOYSA-N 478.592 2.908 0 40 JFAB CCc1ccc(OCc2nnc(SCC(=O)N[C@@]3(C)CCS(=O)(=O)C3)n2CC(C)C)cc1 11477116 XHAWOCCKYJXBNI-QFIPXVFZSA-N 480.656 2.861 0 40 JFAB COc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3)[C@@H](C)C(=O)NC3CCCC3)n2)cc1OC 12480932 YAJHMJFNMYHUCP-SFHVURJKSA-N 492.580 2.833 0 40 JFAB CC(=O)c1ccc(N2CCN(C(=O)CN3C(=O)N[C@@]4(C[C@@H](C)CC(C)(C)C4)C3=O)CC2)cc1 12523346 VEAGMIINLLZTEN-SSOJOUAXSA-N 454.571 2.675 0 40 JFAB O=C(NCc1ccc2c(c1)OCO2)c1ccc(Cl)c(S(=O)(=O)NCc2cccnc2)c1 12533824 OVOWKBOYVKPWEY-UHFFFAOYSA-N 459.911 2.872 0 40 JFAB COc1ccc([C@H](NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c2nccn2C)cc1 12535186 VWHVKDWITNVBRS-QFIPXVFZSA-N 486.569 2.874 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(C(=O)c4nccn4C)cc3)c2)C[C@@H](C)O1 12548121 IBRODEUQUMCANI-CALCHBBNSA-N 482.562 2.701 0 40 JFAB C[C@H](c1ccc(S(N)(=O)=O)cc1)N(C)C(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl 12568908 NOUUPIVZDJRBQC-CQSZACIVSA-N 486.015 2.605 0 40 JFAB O=C(NC1CCCCC1)C(=O)N(C[C@H]1CCCO1)[C@H](C(=O)NCc1ccco1)c1ccco1 12641359 YORKSPJQSWYEEG-CTNGQTDRSA-N 457.527 2.687 0 40 JFAB Cc1cc(C)c(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3F)CC2)c(C)c1 12755320 FSXWCXRANVBWKV-UHFFFAOYSA-N 462.515 2.724 0 40 JFAB CCOC(=O)c1sc2nc(CSc3ccccc3)nc(N3C[C@H](O)C[C@@H]3C(N)=O)c2c1C 12916863 JYIQFYQGAVBOOH-UKRRQHHQSA-N 472.592 2.894 0 40 JFAB COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)c1 12973771 WMYFSEAZEAPHKE-IBGZPJMESA-N 475.519 2.947 0 40 JFAB CCOc1ccc(NC(=O)CN(C)C(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1OCC 13009339 CVUAYGRFSHMQFU-QGZVFWFLSA-N 497.548 2.705 0 40 JFAB COc1ccccc1NC(=O)N1CCC(NC(=O)[C@@H](Cc2ccc(F)cc2)NC(C)=O)CC1 13084816 WGCIJJZHNNGYGJ-OAQYLSRUSA-N 456.518 2.694 0 40 JFAB O=C(CN1CCc2sccc2[C@@H]1C1CC1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 13121058 WLLSCKKTTHXSDG-QHCPKHFHSA-N 459.637 2.732 0 40 JFAB CN(C)S(=O)(=O)c1ccc(C(=O)O[C@H](CNS(=O)(=O)c2ccccc2)c2ccccc2)cc1 13148008 YKOUSIAMNJKGQH-JOCHJYFZSA-N 488.587 2.814 0 40 JFAB COc1ccc(N2C(=O)[C@@H](C)CS2(=O)=O)cc1S(=O)(=O)Nc1cccc(Br)c1 13720866 NOQJJGSKHHTFNU-NSHDSACASA-N 489.369 2.571 0 40 JFAB COc1ccc(NC(=O)CN(C)C(=O)c2ccc(Cl)c(S(=O)(=O)NC[C@H]3CCCO3)c2)cc1 14022970 YJMUTRPYLMRRLZ-GOSISDBHSA-N 495.985 2.517 0 40 JFAB CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)NCc3ccccc3)CC2)cc1 14231387 OSTUTCXGQZTOMC-SFHVURJKSA-N 472.563 2.538 0 40 JFAB CCCCOC(=O)c1ccc(N2C(=O)C[C@H](N3CCC(CCN4CCOCC4)CC3)C2=O)cc1 19890138 PPLCSHHYLQHTJV-QHCPKHFHSA-N 471.598 2.710 0 40 JFAB COc1ccc(S(=O)(=O)c2cnc3ccc(OC)cc3c2N2CCC(C(N)=O)CC2)cc1 20381700 ZKVLFFMEJNTJRK-UHFFFAOYSA-N 455.536 2.787 0 40 JFAB O=C(CCNC(=O)N1CCc2c([nH]c3ccccc23)C1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 20760463 CHETZIOVIQDXIR-UHFFFAOYSA-N 489.576 2.699 0 40 JFAB biogenic Cc1ccccc1-c1noc(CNc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)n1 22025003 WXHINOGNRDTCOX-UHFFFAOYSA-N 499.593 2.515 0 40 JFAB O=C(c1cnc2n(c1=O)CCS2)N1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1 22596439 PLGVWDLFNHVTKH-UHFFFAOYSA-N 459.881 2.769 0 40 JFAB C[C@@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)NN3C(=O)NC4(CCCCC4)C3=O)c2C1 22861374 IHQIRAIBBLBKGP-OAHLLOKOSA-N 464.522 2.802 0 40 JFAB C[C@H](c1nc2scc(-c3ccccc3)c2c(=O)[nH]1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 22915092 QFMGFNCUZCQWOF-WBVHZDCISA-N 458.609 2.517 0 40 JFAB COc1ccc(NC(=O)C(=O)NC[C@@H](c2cccc3ccccc23)N2CCOCC2)c(OC)c1 23107639 KHHVGASDFGGZIJ-QHCPKHFHSA-N 463.534 2.985 0 40 JFAB CCCN(C(=O)[C@@H](C)Oc1ccc(C(C)=O)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 23846222 HXBFVGFVLUPOJU-QGZVFWFLSA-N 464.522 2.580 0 40 JFAB CN(c1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)c1)S(C)(=O)=O 30860940 CNAGZSSIHYDAQP-FQEVSTJZSA-N 493.651 2.696 0 40 JFAB CC(=O)c1cc2c(cc1NC(=O)CN1C[C@H](C(=O)N3CCCCC3)Oc3ccccc31)OCO2 32764669 QWXSFBDQJOVOFN-HSZRJFAPSA-N 465.506 2.837 0 40 JFAB CCOc1ccc(-c2cc3c(=O)n(Cc4nc(-c5ccc6c(c5)OCO6)no4)ncn3n2)cc1 48986255 UXOXXPYLPFNOEP-UHFFFAOYSA-N 458.434 2.784 0 40 JFAB COc1ccc(CN(Cc2cc3ccc(OC)cc3[nH]c2=O)Cc2nnnn2C[C@H]2CCCO2)cc1 57607779 SIEYKVCVWHZKEW-HSZRJFAPSA-N 490.564 2.913 0 40 JFAB Cc1cc(CSc2ncccc2C(=O)NCC[C@@](O)(c2nccn2C)C(F)(F)F)no1 58010004 WWGAQXFUXLGKOP-GOSISDBHSA-N 455.462 2.974 0 40 JFAB NS(=O)(=O)c1ccc(CCNC(=O)CN2CCCC[C@@H]2c2nc3ccccc3s2)cc1 58160592 ASHFMTRBNHIPNI-LJQANCHMSA-N 458.609 2.830 0 40 JFAB COc1ccc(C(=O)Nc2ccc([C@H]3OCC(=O)N(Cc4ccncc4)[C@@H]3CO)cc2)cc1OC 72321271 RBLVSTDFRVNIKU-PXDATVDWSA-N 477.517 2.812 0 40 JFAB biogenic,in-vitro CCOC(=O)N1CCN(C(=O)[C@@H]2c3ccccc3C(=O)N(C)[C@@H]2c2ccc(OC)c(OC)c2)CC1 95477194 RVWGBBUIADZFKJ-DHIUTWEWSA-N 481.549 2.915 0 40 JFAB O=C([C@H]1COc2ccccc2O1)N1CCN([C@H]2CC(=O)N(c3cc(Cl)cc(Cl)c3)C2=O)CC1 101312770 FLFHCZZAFBFTLF-FXAWDEMLSA-N 490.343 2.610 0 40 JFAB O=C(CN1C(=O)S/C(=C/c2cc(Cl)cc(Br)c2O)C1=O)N1CCOCC1 214310398 BHGXFVFREMPBIB-WUXMJOGZSA-N 461.721 2.703 0 40 JFAB C[C@H](C(=O)NCCN1CCOCC1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl 222881933 LMSWGSDRRNKSFV-GOSISDBHSA-N 477.964 2.724 0 40 JFAB CCOc1ccccc1N(CCCC(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1)S(C)(=O)=O 223883484 JVBPVQJDOCNKOW-KRWDZBQOSA-N 482.624 2.912 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 224686411 VBASHCXUWYTXFQ-LJQANCHMSA-N 475.611 2.713 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 224857383 RATPSQNPKUKTKB-GOSISDBHSA-N 463.575 2.844 0 40 JFAB COC(=O)CS(=O)(=O)Nc1ccc([C@H]2CC(=O)c3cc4c(cc3-n3cccc32)OCCO4)cc1 225383053 UZLYPLFNMJYPSG-QGZVFWFLSA-N 482.514 2.882 0 40 JFAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 225510218 HWFIWSADTUGSEW-DEOSSOPVSA-N 497.592 2.978 0 40 JFAB CC(=O)N1CCN(CC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)[C@@H](c2ccc(OC(C)C)cc2)C1 257293177 QOLFSBXWXQPASV-XMMPIXPASA-N 479.581 2.508 0 40 JFAB O=C(c1cccc(OCCN2CCOCC2)c1)N1CCC[C@@H](Cc2cn3ccnc3cn2)CC1 257336368 YOCGYDOYYZIHCT-OAQYLSRUSA-N 463.582 2.925 0 40 JFAB O=C(CSc1nnc(CN2CCOCC2)n1-c1ccccc1)Nc1cccc(C(=O)O)c1 408541932 FXDZMUZFOYBDAZ-UHFFFAOYSA-N 453.524 2.529 0 40 JFAB O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)NCc1ccc(Cl)cc1 408594903 PVZDSLCMOJRJIS-UHFFFAOYSA-N 459.351 2.710 0 40 JFAB CS(=O)(=O)N(CCc1ccccc1)CC(=O)Nc1ccc(I)cc1 409367304 QXQHOLQJXPXQEF-UHFFFAOYSA-N 458.321 2.734 0 40 JFAB CC(=O)N1CCN(Cc2cc3ccccc3[nH]2)CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1 643913345 RTYMRCJHALSGKM-ZONZVBGPSA-N 489.657 2.782 0 40 JFAB Cc1cc(C)nc(Nc2ccc(Cl)c(C(=O)N3CCN([C@H](C)C(=O)NC4CC4)CC3)c2)n1 1624756040 KRYKZGDCXPHBQN-MRXNPFEDSA-N 456.978 2.915 0 40 JFAB COc1ccc(S(=O)(=O)N(CC(=O)NC[C@H]2CCCO2)c2cc(C)cc(C)c2)cc1OC 886975 WBFCADBWFLLUBT-LJQANCHMSA-N 462.568 2.811 0 40 JFAB NS(=O)(=O)c1ccc(CCNC(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)cc1 3270022 MFKCGTHHLJKWAV-UHFFFAOYSA-N 497.602 2.685 0 40 JFAB Cc1cc(C)nc(SCc2cc(=O)c(OC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)co2)n1 8830485 PSNNXBDANAHFJU-UHFFFAOYSA-N 475.548 2.808 0 40 JFAB O=C(CSc1n[nH]c(=O)n1Cc1ccccc1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 9119480 FHKONYNPBDGMFB-UHFFFAOYSA-N 487.607 2.525 0 40 JFAB NC(=O)C1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(Br)s3)cc2)CC1 9285249 HDHFVYKKSSAWOX-UHFFFAOYSA-N 472.386 2.649 0 40 JFAB CCC[C@]1(c2ccccc2)NC(=O)N(CC(=O)N(C)CC(=O)Nc2ccccc2CC)C1=O 9508435 LUFJEKULCAETFF-RUZDIDTESA-N 450.539 2.893 0 40 JFAB Cc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3ccc(C)c(S(=O)(=O)N4CCCCC4)c3)C2=O)cc1 9662423 PHKFYFXRXIFWGK-RUZDIDTESA-N 498.605 2.884 0 40 JFAB COCCn1cnc2c1c(=O)n(CCOc1ccccc1Cl)c(=O)n2Cc1ccccc1 9703973 POXNGSJKEQZJGE-UHFFFAOYSA-N 454.914 2.787 0 40 JFAB CCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OCC(=O)NCCc1ccc(OC)cc1 9761923 UBWTXNNCHRTJFA-UHFFFAOYSA-N 485.924 2.809 0 40 JFAB COc1ccc(NC(=O)CN2CCC[C@@H]2c2cccs2)cc1S(=O)(=O)N1CCOCC1 9816842 LUFILQKLEXQESD-QGZVFWFLSA-N 465.597 2.553 0 40 JFAB CN(c1ccc(OCC(=O)N2CCN(c3ccccn3)CC2)cc1)S(=O)(=O)c1cccs1 9836811 XWEIOWOECGPRCR-UHFFFAOYSA-N 472.592 2.696 0 40 JFAB O=C(CSCc1ccccc1)N1CCN(c2ncnc3c2nnn3Cc2ccccc2)CC1 9851788 XSZNTKIYBLTQFQ-UHFFFAOYSA-N 459.579 2.852 0 40 JFAB CCN(C(=O)[C@H](C)Sc1cc(C(=O)NC2CC2)c2ccccc2n1)[C@@H]1CCS(=O)(=O)C1 10516484 ANNZFHIONBLPMR-GOEBONIOSA-N 461.609 2.643 0 40 JFAB C[C@@H](Sc1nc(CN2CCOCC2)nc2ccccc12)C(=O)N1CC(=O)Nc2ccccc21 12739686 DVNHAWDTQDXOND-MRXNPFEDSA-N 463.563 2.928 0 40 JFAB Cc1cc(NCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)ccc1N1CCCC1=O 12765918 OXQARPIPJOQQJA-UHFFFAOYSA-N 486.594 2.502 0 40 JFAB COc1cccc(N2C[C@@H](C(=O)NCC(=O)Nc3ccc(Br)cc3C)CC2=O)c1 13022027 FVFRWICUQNXZKM-AWEZNQCLSA-N 460.328 2.874 0 40 JFAB O=C(COC(=O)CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)/N=c1\sccn1Cc1ccccc1Cl 13148562 OMPHEAZYSSPNFV-BHJUNGBRSA-N 487.965 2.563 0 40 JFAB CCc1ccc2c(CC(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)coc2c1 13149172 MWORAGPUEMPNEK-UHFFFAOYSA-N 470.547 2.842 0 40 JFAB O=C(NCc1ccco1)[C@@H](c1ccco1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc2ccccc21 13502432 GAOUSDYBDHKYRX-FDDCHVKYSA-N 463.494 2.683 0 40 JFAB CCOc1ccccc1[C@H](C(=O)NCc1ccco1)N(CCOC)C(=O)Cn1nnc2ccccc21 13502450 YGLJMGKBMVHUSR-RUZDIDTESA-N 491.548 2.956 0 40 JFAB COc1ccc(OC)c(NC(=O)[C@H]2C[C@H]([C@H](C)O)N[C@]23C(=O)Nc2c(C)cc(Cl)cc23)c1 13591865 GCXJFLIZOGQBMB-CWPWCLJTSA-N 459.930 2.811 0 40 JFAB Cn1c(Cc2ccccc2)nnc1SCC(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 14094919 RPHOHYHPARVQNB-SFQUDFHCSA-N 497.646 2.643 0 40 JFAB COc1ccc([C@@H](CNC(=O)c2ccc(OC)c(S(=O)(=O)NC(C)C)c2)N2CCCC2)cc1 14241217 OCSXMTXOZRZBGK-OAQYLSRUSA-N 475.611 2.957 0 40 JFAB O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)[C@@H]1CC(=O)N(Cc2ccco2)C1 14252400 AXUJQQMPLRDNCI-CQSZACIVSA-N 451.932 2.705 0 40 JFAB COC(=O)c1ccc(OC[C@@H](O)CN2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)cc1 14329397 FVQJPYLHUZOYOK-FQEVSTJZSA-N 455.507 2.579 0 40 JFAB C[C@@H](OC(=O)c1ccccc1NS(=O)(=O)c1cccs1)C(=O)NC(=O)NC(C)(C)C 15643044 RPSIOIBOULFUPQ-GFCCVEGCSA-N 453.542 2.719 0 40 JFAB COc1ccc(OC)c(NC(=O)Cn2c(=O)n(Cc3ccc(C)cc3)c(=O)c3ncccc32)c1 17041859 QBZQVWZSHCFJQB-UHFFFAOYSA-N 460.490 2.571 0 40 JFAB COc1cccc(CNC(=O)C(=O)NC[C@@H](c2ccco2)S(=O)(=O)c2ccc(C)cc2)c1 17043218 PFOKLVWVTVZIOV-NRFANRHFSA-N 456.520 2.544 0 40 JFAB CCOc1ccc(CNC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1OCC 19932391 HUCCTXQDCNBNKV-HXUWFJFHSA-N 468.959 2.981 0 40 JFAB COC(=O)c1cc2c(=O)n(-c3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)ccc2nc1C 19962798 RDXGSVVTHUHKCU-UHFFFAOYSA-N 479.518 2.688 0 40 JFAB CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)N3CCN4CCC[C@@H]4C3)cc2c1 20082384 VTVZYZKXLPNBMT-RCZVLFRGSA-N 469.593 2.995 0 40 JFAB Cc1ccc(N(CC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)cc1Cl 22337857 XENZIWGXRUGRJP-AWEZNQCLSA-N 458.989 2.695 0 40 JFAB CCCOc1ccc(/C=c2/sc3nc(=O)c(Cc4ccc(OC)cc4)nn3c2=O)cc1OCC 27021446 YPNRDXCMDFMYIT-PXLXIMEGSA-N 479.558 2.846 0 40 JFAB CS(=O)(=O)Nc1cccc(NC(=O)[C@H]2CC(=O)N(c3cccc(Br)c3)C2)c1 31908909 HPRHHWGKQQHKAL-LBPRGKRZSA-N 452.330 2.812 0 40 JFAB CC[C@H]1c2ccsc2CCN1C(=O)Cc1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1 32781342 LTAMSFCQBBMBPK-SFHVURJKSA-N 464.609 2.856 0 40 JFAB CC(C)c1ccc(NC(=O)CSc2nnc(-c3cccc(S(=O)(=O)N(C)C)c3)n2N)cc1 32957286 RUVYIGZACBZLRS-UHFFFAOYSA-N 474.612 2.763 0 40 JFAB CCOc1ccccc1NC(=O)Cn1c(=O)n(CCc2ccccc2)c(=O)c2c1c(C)nn2CC 35373934 WFVACRPEBPRJEB-UHFFFAOYSA-N 475.549 2.968 0 40 JFAB COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CSCc1nc2ccccc2c(=O)[nH]1 35686421 WWYPPSIJXVIHEV-IBGZPJMESA-N 450.520 2.538 0 40 JFAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)N1CCc2[nH]cnc2[C@@H]1c1cc(OC)ccc1OC 36601667 ZNPILQNIRMTGFH-OFNKIYASSA-N 464.522 2.868 0 40 JFAB biogenic CCOc1ccccc1[C@@H]1NC(=O)NC(CN2CCN(c3ccc(C(C)=O)cc3)CC2)=C1C(=O)OC 67689723 XYEQTFIWJLKPAA-VWLOTQADSA-N 492.576 2.891 0 40 JFAB CCOC(=O)[C@H](CCc1ccccc1)N1C(=O)[C@@H]2Cc3cc(OC)c(OC)cc3CN2C(=O)[C@@H]1C 77311425 UYPPDNXTLSUNRF-HSQYWUDLSA-N 480.561 2.752 0 40 JFAB in-vitro Cc1nc(CN2[C@@]3(CCN(S(=O)(=O)c4ccccc4)C3)c3ccccc3S2(=O)=O)cs1 96143203 SBXGREDKSHGPLP-OAQYLSRUSA-N 475.617 2.946 0 40 JFAB CCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2cc(OC)c(OC)cc21 101035595 WTIJAPSOXPBOSH-FCQUAONHSA-N 493.607 2.748 0 40 JFAB CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)O[C@H](C)C(=O)c1[nH]c(C)c(C(C)=O)c1C 104891474 RLWLSJFSYJAFKM-VQIMIIECSA-N 460.552 2.725 0 40 JFAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)ccc3O[C@H](C)C(=O)OC)C2=O)o1 108289753 YBISVQXTLZKXDZ-PDICVPPASA-N 462.842 2.753 0 40 JFAB C[C@H](C(=O)NCCN1CCOCC1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1 222926766 PVUJXOFECSOGTR-GOSISDBHSA-N 461.965 2.887 0 40 JFAB O=C(Nc1nnc(S(=O)(=O)NCc2ccc3c(c2)OCO3)s1)c1ccccc1Cl 224382702 GAQYJHHOUXRBEH-UHFFFAOYSA-N 452.901 2.651 0 40 JFAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 225222383 HSTNWIJAPUHQTP-QZTJIDSGSA-N 493.601 2.932 0 40 JFAB O=C(NC1CCCCC1)[C@H]1[C@@H]2C(=O)N(Cc3cccnc3)[C@H](C(=O)NC3CCCCC3)[C@@]23C=C[C@H]1O3 245230012 JXWVVJYVOKKCLC-ZTCQUFLUSA-N 492.620 2.630 0 40 JFAB O=C1CN(Cc2ccc(F)cc2)[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1 247321990 MAPYOUHJGYBUFS-MSOLQXFVSA-N 453.333 2.603 0 40 JFAB CCN1C[C@H](c2cc(NCCCO)n3ncc(C(=O)Nc4ccc(Cl)cc4)c3n2)CC1=O 257333644 YCLISNLDZOUDPX-CQSZACIVSA-N 456.934 2.765 0 40 JFAB CC[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1)c1ccc(S(C)(=O)=O)cc1 260893038 GGYITFAGQPKATP-RXVVDRJESA-N 464.609 2.758 0 40 JFAB CCCOC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(C(=O)OC)cc2)cc1 408661014 CJKPWSYPTJUUIQ-UHFFFAOYSA-N 470.478 2.941 0 40 JFAB COc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1S(=O)(=O)NCc1ccccc1 408675965 MHOHMMKPNORGFT-UHFFFAOYSA-N 454.504 2.832 0 40 JFAB COc1cc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCOCC3)c2)c(OC)cc1Cl 408693288 MRRNHVMMGUKSCX-UHFFFAOYSA-N 470.931 2.639 0 40 JFAB CC(=O)N1CCN(Cc2cccc(OCCN(C)C)c2)C[C@](O)(COc2ccc(C)c(C)c2)C1 585283533 RPMXBKKPWYRYOE-HHHXNRCGSA-N 469.626 2.718 0 40 JFAB Cc1cc(OC[C@@]2(CC(=O)N3CCC(O)CC3)CCCN(C(=O)CN(C)C)C2)cc(C)c1Cl 585285168 CQSZWOPZQFOUOJ-RUZDIDTESA-N 480.049 2.879 0 40 JFAB Cc1nn(C)c(C)c1CC(=O)N1CCC[C@@]2(CC=CCc3ccccc3OCC(=O)NC2)C1 2037843525 FEGLAKVFMZLZOG-AREMUKBSSA-N 450.583 2.886 0 40 JFAB Cn1c(SCC(=O)c2c[nH]c3ccccc23)nnc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1 922301 UBNCVFGCBKJPCL-UHFFFAOYSA-N 497.602 2.959 0 40 JFAB Cc1cc2cc(CN(C[C@@H]3COCCO3)S(=O)(=O)c3ccccc3F)c(=O)[nH]c2cc1C 1335258 BZTHWVPKXDQAMV-LJQANCHMSA-N 460.527 2.890 0 40 JFAB COC(=O)c1ccc2c(=O)n(Cc3ccco3)c(SCC(=O)Nc3cc(C)n[nH]3)nc2c1 2971081 YMCYJOWVOAKGJC-UHFFFAOYSA-N 453.480 2.587 0 40 JFAB CC(=O)Oc1cc(C(=O)OCC(=O)Nc2ccc(C)cc2C)cc(OC(C)=O)c1OC(C)=O 3239226 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COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)c3ccc(OC)c(OC)c3)CC2)c1 20018059 NKNUDLUDHDSNOB-INIZCTEOSA-N 492.594 2.999 0 40 JFAB O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)N[C@@H]1CCCc2ccccc21 20023161 QKIRSFQPSGEFHG-HXUWFJFHSA-N 464.971 2.934 0 40 JFAB COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)c1ccc(NS(C)(=O)=O)cc1Cl 20481253 VDSYFAJBZDUQKX-UHFFFAOYSA-N 475.976 2.659 0 40 JFAB O=C(OCC(=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1)c1ccc(OC[C@H]2CCCO2)cc1 21466339 HDCLJQVQRAELJU-RBBKRZOGSA-N 473.547 2.622 0 40 JFAB COc1ccccc1NC(=O)Cn1cc(OC)c(=O)cc1CN1CCN(c2ccccc2)CC1 22698656 PZYMWWKXWQQSFQ-UHFFFAOYSA-N 462.550 2.826 0 40 JFAB Cc1cc(NC(=O)CN2CCN(C[C@@H](O)COc3ccc(Oc4ccccc4)cc3)CC2)no1 22843477 SURLRSRSXYSFRB-HXUWFJFHSA-N 466.538 2.771 0 40 JFAB CCS(=O)(=O)N1C[C@@H](C(=O)Nc2ccccc2C(=O)NCc2cccnc2)Oc2ccccc21 26112859 MLQCLBJWYWERAO-QFIPXVFZSA-N 480.546 2.567 0 40 JFAB CCCCN1C=N[C@H]2[C@H]1C(OCC(=O)Nc1sccc1C(N)=O)=NC(=O)N2Cc1ccccc1 28616831 YIXVHSGUTDSSFR-AZUAARDMSA-N 482.566 2.675 0 40 JFAB O=c1[nH]c(CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)nc2sc3c(c12)CCC3 33361119 NDPWEXKLYVSWKU-UHFFFAOYSA-N 465.000 2.633 0 40 JFAB COc1ccc(NC(=O)C(=O)NCc2cccc(Cl)c2)cc1N1CCCCS1(=O)=O 40266830 YRZQHRSMIORFHR-UHFFFAOYSA-N 451.932 2.534 0 40 JFAB CCOc1ccc([C@H]2NC(=O)NC(CN3CCN(c4ccc(F)cc4)CC3)=C2C(=O)OC)cc1 57415414 XRRUPFKXEHEYMX-HSZRJFAPSA-N 468.529 2.828 0 40 JFAB CCOC(=O)c1c(C)n(C)c2ccc(OC)c(NC(=O)CN3CCN(C(=O)c4ccco4)CC3)c12 61714939 XBXVXRVGSZYJTE-UHFFFAOYSA-N 482.537 2.662 0 40 JFAB CC[C@H](Cn1nc(-c2ccc(F)c(F)c2)ccc1=O)NC(=O)Cn1nc(C)c2ccccc2c1=O 72337913 PAOQXTCRBQPZHB-QGZVFWFLSA-N 479.487 2.802 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@H](C)C(=O)Nc3ccc(Cl)cc3)C2)cc1 85419000 MABDMLVSRGTHMW-HZPDHXFCSA-N 479.986 2.893 0 40 JFAB O=C(NCc1ccc2c(c1)OCO2)[C@@H]1[C@@H]2C=C[C@]3(CN(CCc4c[nH]c5ccccc45)C(=O)[C@H]13)O2 100786454 XOIDTMNRQYNEIR-WCJVPVSSSA-N 471.513 2.538 0 40 JFAB O=C1[C@@H]2CCCC[C@H]2C(=O)N1CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 100879559 GEPNSJIWCIAIQW-HUUCEWRRSA-N 493.935 2.798 0 40 JFAB CC(=O)NC12C[C@H]3C[C@H](C1)CC(C(=O)N1CCN(S(=O)(=O)c4ccc(Cl)s4)CC1)(C3)C2 101468594 CQYQLOVOXNZMEZ-RKAKKKFESA-N 486.059 2.710 0 40 JFAB CCN1CCN(C(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(OC)cc2)CC1 113937549 HEWILSBSWRCWIW-UHFFFAOYSA-N 451.976 2.708 0 40 JFAB CNS(=O)(=O)c1ccc(C)c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3c(C)cc(C)cc3C)C2)c1 222566366 UCABEZZSCOPZNW-LJQANCHMSA-N 493.651 2.868 0 40 JFAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 222865113 PADNCIQLJQUZKE-JOCHJYFZSA-N 475.611 2.793 0 40 JFAB CC[C@H](NC(=O)[C@@H](CC)Oc1ccc(N(C)S(C)(=O)=O)cc1)c1ccc(S(C)(=O)=O)cc1 223230132 ZGRKUFQHXNBCPL-LEWJYISDSA-N 482.624 2.911 0 40 JFAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 223600680 YIBQNZGGNRBNBM-NRFANRHFSA-N 485.606 2.945 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 223979987 SLHNVNLKGWSKSB-MRXNPFEDSA-N 482.002 2.668 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 224697734 MWOADUXRNRXPCG-IBGZPJMESA-N 485.606 2.863 0 40 JFAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc(N2CCN(C)CC2)cc1 224856402 WKFSVMXXCJJZLQ-JOCHJYFZSA-N 460.600 2.630 0 40 JFAB Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)NCCCN2CCc3ccccc32)s1 225144152 LDNOQXKUHJMWRU-UHFFFAOYSA-N 457.581 2.830 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 225194043 PIIHKZPXYRDNBI-CQSZACIVSA-N 472.394 2.923 0 40 JFAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225372018 QNLUATUXUOKLTI-OSZJIOELSA-N 469.582 2.668 0 40 JFAB C[C@H](C(=O)N(C)Cc1nc(-c2cccs2)no1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 225871631 VIGVEGKAEMYQSB-LLVKDONJSA-N 456.496 2.889 0 40 JFAB CC(C)CCN1C(=O)[C@@H]2[C@H](C(=O)NC3CCCCC3)[C@@]3(C)C=C[C@@]2(O3)[C@@H]1C(=O)NC(C)(C)C 231620472 OUEYSXIPPYPTFG-DDLMJQNMSA-N 459.631 2.937 0 40 JFAB C[C@H](NC(=O)COC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)c1ccccc1 408658834 JACQKLZWVDOYMU-IEKHGSBCSA-N 472.541 2.825 0 40 JFAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC 408703508 SXQCQMBSCCTNKN-MRXNPFEDSA-N 475.567 2.781 0 40 JFAB Cc1ccc2c(c1)C(=O)N([C@@H](C)C(=O)N1CCC(C(=O)c3ccc4c(c3)NC(=O)[C@@H](C)O4)CC1)C2=O 589511817 SNXLCKYDOZZNCJ-JKSUJKDBSA-N 489.528 2.820 0 40 JFAB Cc1cccc(C(=O)N2CCC3(CC2)C[C@@H](O)[C@@H](O)Cc2ccccc2OCC(=O)N(C)C3)c1C 2037946836 ALCACXJENLBENX-BJKOFHAPSA-N 480.605 2.731 0 40 JFAB COC(=O)[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)Nc2cccc(SC)c2)CN1C(=O)C=C(C)C)C(C)C 3838915 WFRVWGYSAHXTIQ-HFSMHLIXSA-N 490.626 2.780 0 40 JFAB biogenic,in-vitro O=C(Nc1cccc(C(F)(F)F)c1)N[C@H]1CO[C@@H]2[C@@H](n3nnnc3-c3ccccc3)CO[C@H]12 4259576 GGZWXNKJSSDHGD-WNRNVDISSA-N 460.416 2.888 0 40 JFAB biogenic,in-vitro CCCCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NCCOC)c1ccc(OC)cc1OC 4410933 UHSPVRWUEAEPJU-XMMPIXPASA-N 483.569 2.581 0 40 JFAB CC[C@H](C(=O)NCc1ccccc1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(C)c1 6821241 UDEKOWUOPBWQLD-QGZVFWFLSA-N 451.552 2.874 0 40 JFAB O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)N[C@@H](c1ccccc1)c1cccs1 8776180 XOGQEHUPUDHKAY-QFIPXVFZSA-N 457.577 2.600 0 40 JFAB CC(C)[C@H](NC(=O)[C@H](C)NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)O 8791294 CMRHZPPVBJRKQQ-HKUYNNGSSA-N 475.586 2.685 0 40 JFAB biogenic COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2CCO[C@H]3c2ccc(N(C)C)cc2)cc1 9216256 ZDNPPCSGMQUJAC-DEOSSOPVSA-N 460.534 2.900 0 40 JFAB CC[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N(C)CC(=O)Nc2ccc(Cl)cc2)C1=O 9223563 SBJBTLWJHMHBMT-JOCHJYFZSA-N 460.893 2.733 0 40 JFAB CCN(CC(=O)NCc1ccc(F)cc1)C(=O)CN1C(=O)c2cc(Cl)c(Cl)cc2C1=O 9256882 LLCGAQMXAODHKK-UHFFFAOYSA-N 466.296 2.893 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)Cn1cnc2ccccc21 9403879 LQVBNVHRCLHIRD-UHFFFAOYSA-N 470.551 2.701 0 40 JFAB CCN(C(=O)[C@H](C)Sc1nnc(Cc2cccs2)n1C1CC1)[C@@H]1CCS(=O)(=O)C1 9501464 XKYJKBXOFFSLIX-DZGCQCFKSA-N 454.643 2.782 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1nnc(Cc2ccccc2)s1 9603690 ICNMVRHNLCZWAB-UHFFFAOYSA-N 458.565 2.711 0 40 JFAB CON(C)S(=O)(=O)c1cc(C(=O)Nc2cccc(-c3nnnn3C3CC3)c2)ccc1Cl 10108174 LULGIWPEEFDECX-UHFFFAOYSA-N 462.919 2.763 0 40 JFAB O=C1NCCN(C(=O)c2cccc3ccccc23)[C@H]1CC(=O)N1CCN(c2ccccc2)CC1 10153058 UTRNDPNGSFYLGS-DEOSSOPVSA-N 456.546 2.519 0 40 JFAB O=C(COC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)NC(=O)Nc1ccccc1F 11469799 MRACXNFYZJCRNX-UHFFFAOYSA-N 491.541 2.824 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOC23CCN(C(=O)c2c(F)cccc2F)CC3)cc1 12342389 XKAGHXWHYIIDFP-UHFFFAOYSA-N 452.479 2.627 0 40 JFAB CC1(c2ccccc2)COC2(OC1)C(=O)N(CN1CCC3(CC1)OCCO3)c1ccccc12 12402439 NYIGSRVUVFGHCQ-UHFFFAOYSA-N 450.535 2.987 0 40 JFAB CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C[C@@H](O)COc3cccc4ccccc34)CC2)cc1 12553015 UJTKQPNZBDNLFZ-JOCHJYFZSA-N 498.601 2.763 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3c[nH]c(=S)n3-c3ccccc3)CC2)cc1 12555574 GAMGJUWXERTYPO-UHFFFAOYSA-N 458.565 2.690 0 40 JFAB C[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 12762627 MAYFUEWWNYICOM-INIZCTEOSA-N 499.511 2.853 0 40 JFAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)[C@@H]1CCCN(C(=O)Nc2ccccc2)C1 12802960 JGISVGPLMAYRGQ-CTNGQTDRSA-N 487.626 2.762 0 40 JFAB CNC(=O)[C@H]1CN(C(=O)Cn2cnc3scc(-c4ccc(F)cc4)c3c2=O)c2ccccc2O1 13117318 HSJVYIXHYVYNNA-LJQANCHMSA-N 478.505 2.804 0 40 JFAB CCc1ccc([C@@H](C(=O)NCCOC)N(C[C@H]2CCCO2)C(=O)Cn2nnc3ccccc32)cc1 13509133 ZXGUTALSAPOHNB-BWKNWUBXSA-N 479.581 2.505 0 40 JFAB NC(=O)c1c(NC(=O)CN2C(=O)N[C@@]3(CCCc4sccc43)C2=O)sc2c1CCCC2 14142347 XDAWEUABHJWJIZ-OAQYLSRUSA-N 458.565 2.509 0 40 JFAB O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(Cc2nnc(-c3ccccc3Cl)o2)CC1 15407444 YZXCTSFQIYPUCK-UHFFFAOYSA-N 476.942 2.668 0 40 JFAB O=C(CCNS(=O)(=O)c1ccc(Br)cc1)Nc1ccc2c(c1)OCCCO2 15618675 ASGOHLMCJUDKOG-UHFFFAOYSA-N 455.330 2.918 0 40 JFAB Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)N[C@H](C)c1ccc(Cl)cc1 20022221 XYGLYNUFPAWQEV-MRXNPFEDSA-N 452.960 2.926 0 40 JFAB CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2C)sc(C(N)=O)c1C 20168070 HSUMCTUQVIZHNZ-UHFFFAOYSA-N 489.579 2.867 0 40 JFAB COc1ccccc1NS(=O)(=O)c1ccc(O)c(NC(=O)CN2C(=O)[C@H](C)Oc3ccccc32)c1 22196932 XVWALKMWZZNCED-HNNXBMFYSA-N 497.529 2.954 0 40 JFAB O=C(NCCOc1ccc(Cl)cc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 22655358 VWBGLJJCPJKVQM-UHFFFAOYSA-N 459.351 2.823 0 40 JFAB C[C@@H](c1nc2scc(-c3ccccc3)c2c(=O)[nH]1)N1CCN(CC(=O)N2CCCC2)CC1 22798658 BDGROMHEZPTYPK-KRWDZBQOSA-N 451.596 2.953 0 40 JFAB O=C(CCN1CCN(C(c2ccccc2)c2ccccc2)CC1)N1CCN(c2ncccn2)CC1 22912372 GURWYTJEDVYLLI-UHFFFAOYSA-N 470.621 2.923 0 40 JFAB COc1ccc(Cc2nn3c(SCC(=O)Nc4ccc(OC)cc4)nnc3nc2O)cc1 27300180 UOYPTODJXFOBBS-UHFFFAOYSA-N 452.496 2.564 0 40 JFAB CCCn1c(=O)n(CCC(=O)Nc2ccc(S(=O)(=O)N3CCN(CC)CC3)cc2)c2ccccc21 27440159 JCKABKNPJCHJCG-UHFFFAOYSA-N 499.637 2.568 0 40 JFAB NS(=O)(=O)c1ccc(CNC(=O)c2ccn(COc3cccc(Cl)c3Cl)n2)cc1 27972632 NDYYIXYLZZNWGB-UHFFFAOYSA-N 455.323 2.804 0 40 JFAB COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)c1ccc(NS(C)(=O)=O)c(Cl)c1 30853394 DZSSWHBEZLJSQD-UHFFFAOYSA-N 475.976 2.659 0 40 JFAB O=C(Nc1cccc(Cn2nc3ccccn3c2=O)c1)C1CCN(S(=O)(=O)c2cccs2)CC1 32925759 HXGZOYPIRYXJOU-UHFFFAOYSA-N 497.602 2.645 0 40 JFAB C[C@H](NS(=O)(=O)c1ccc(OCC(=O)N2CCN(C)CC2)c(Cl)c1)c1ccccc1 33386127 LOGGSZJUYIMJKZ-INIZCTEOSA-N 451.976 2.532 0 40 JFAB COC[C@@H](C)NC(=O)c1nc(-c2ccc(OC)cc2)cc2c1nc(C)n2[C@H]1CCS(=O)(=O)C1 35682998 YVHDUNQTTTUFSK-PBHICJAKSA-N 472.567 2.540 0 40 JFAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)N1CCc2[nH]cnc2[C@H]1c1cc(OC)cc(OC)c1 36601521 DOHNHBUSWMWVMU-FYYLOGMGSA-N 464.522 2.868 0 40 JFAB biogenic CC(C)CNC(=O)c1ccccc1NC(=O)[C@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1 38855189 KGFWGENAPCJZSW-LJQANCHMSA-N 465.959 2.892 0 40 JFAB CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)CN(C(=O)OC(C)(C)C)CC3)o1 40086851 TZNUDAAAQCNOGA-UHFFFAOYSA-N 456.546 2.532 0 40 JFAB COc1cccc(NC(=O)c2cn(C)nc2S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)c1 49400439 VPNFVROLJURZCZ-UHFFFAOYSA-N 489.985 2.845 0 40 JFAB CCOc1ccc(-n2c(SCC(=O)NCc3ccc4c(c3)OCO4)nc3[nH]ncc3c2=O)cc1 51316538 UOIUIKRQZQZLQZ-UHFFFAOYSA-N 479.518 2.645 0 40 JFAB COC(=O)C1=C(CN2CCN(c3cccc(C)c3C)CC2)NC(=O)N[C@@H]1c1cccc(OC)c1 57414609 ZUEGDVMSHHCPMP-XMMPIXPASA-N 464.566 2.915 0 40 JFAB CCc1cc(C(=O)N2CCN(S(=O)(=O)c3c(C)oc(C)c3C(=O)OC)CC2)sc1C 58014319 UMXSZRAHQOKZPB-UHFFFAOYSA-N 454.570 2.762 0 40 JFAB C[C@@H](NC(=O)CN1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1)c1ccc2c(c1)OCO2 62739033 YDMOQMHFNFCCCA-QGZVFWFLSA-N 495.967 2.614 0 40 JFAB C[C@@]12C=C[C@@]3(O1)[C@@H](C(=O)NC1CCCCC1)N(C[C@@H]1CCCO1)C(=O)[C@@H]3[C@@H]2C(=O)Nc1ccccc1 100431166 IQXXIQQEQWOUFK-SUISXLKUSA-N 493.604 2.794 0 40 JFAB O=C(CN1C(=O)N/C(=C\c2ccccc2I)C1=O)Nc1ccc(F)cc1 108927082 OHSUYLGAHVBNQD-DHDCSXOGSA-N 465.222 2.962 0 40 JFAB COc1ccc(OC)c([C@@H](C)NC(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)c1 223062999 SEOUUXRNFGVSGY-OAHLLOKOSA-N 464.540 2.856 0 40 JFAB COC(=O)c1ccc(OC)c(NC(=O)CCCN(c2ccc(OC)cc2)S(C)(=O)=O)c1 224303866 VFQCXCJVNUANEP-UHFFFAOYSA-N 450.513 2.675 0 40 JFAB CC[C@@H](C(=O)NCc1cccc(CN2CCOCC2)c1)N(c1cccc(C)c1)S(C)(=O)=O 224746268 GLRBJPLFHSOTRF-QHCPKHFHSA-N 459.612 2.688 0 40 JFAB CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 225433747 RSFRITXUZQIFHC-VQTJNVASSA-N 489.638 2.836 0 40 JFAB CCS(=O)(=O)Nc1ccccc1C(=O)C[C@]1(O)C(=O)Nc2cc(Br)ccc21 226787694 RJKVTMLYCGHVJX-GOSISDBHSA-N 453.314 2.623 0 40 JFAB O=C(CN1C[C@@H](O)[C@H](Oc2ccc(C(=O)O)cc2)C1)Nc1nc(-c2ccc(F)cc2)cs1 257228477 FUARKESQZLJAFO-RTBURBONSA-N 457.483 2.710 0 40 JFAB CC(=O)N[C@H]1C[C@@H](C(=O)N(C)C)N(CC(=O)Nc2ccc(N3CCCC3)cc2)[C@H]1c1ccccc1 257313277 URQFWGQFFUWGTA-GNKBHMEESA-N 477.609 2.634 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccsc3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 408979362 BYJQWPYCBRJHSJ-QTQQGTETSA-N 454.529 2.589 0 40 JFAB O=C(CN1C(=O)S/C(=C2\C(=O)Nc3ccccc32)C1=O)Nc1ccc(N2CCOCC2)cc1 409160799 JBWQPSNMOLOOLS-VXPUYCOJSA-N 464.503 2.521 0 40 JFAB COc1cccc(N2CCC(O)(CN3CCOC[C@@](O)(COc4ccc(F)c(Cl)c4)C3)CC2)c1 585287859 UCNSNJLRMKQWEB-RUZDIDTESA-N 494.991 2.961 0 40 JFAB COc1cc2c(cc1OC)CN(C(=O)CCCCCN1Cc3ccccc3C1=O)[C@H](C(N)=O)C2 604404954 KDYHBSFPBBWMDG-NRFANRHFSA-N 465.550 2.659 0 40 JFAB biogenic O=C1CN(C(=O)c2ccc(NC(=O)[C@H]3CC[C@H](CN4Cc5ccccc5C4=O)CC3)cc2)CCN1 1565524453 ICRLUDWFJXMJFK-WGSAOQKQSA-N 474.561 2.660 0 40 JFAB CCn1c(Cn2nnc(-c3ccccc3)n2)nnc1SCC(=O)Nc1cccc(OC)c1 922134 CTCMJIRHOVPTHH-UHFFFAOYSA-N 450.528 2.739 0 40 JFAB COc1cccc(-n2c(S)nc(=O)c([C@H]3c4c(cc5c(c4OC)OCO5)CCN3C)c2O)c1 1321474 RMEMIVLPAKLYAY-GOSISDBHSA-N 469.519 2.550 0 40 JFAB biogenic Cc1ccc2c(c1C)NC(=O)[C@@]21N[C@H](CCC(=O)O)[C@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]21 2127334 HSQYHTRAVXDHOS-NRGSMNHXSA-N 481.936 2.742 0 40 JFAB biogenic CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2[C@@H]1c1cccc(OC)c1 2365429 XZBNLKIJWQVLPK-QCHPHUCNSA-N 494.569 2.824 0 40 JFAB CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccco2)cc1 6843623 RLHZYLJDAVOZOG-OXJNMPFZSA-N 497.577 2.663 0 40 JFAB O=C(c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1)N1CCc2ccccc2C1 8710447 IKMLIGBGOJJHMC-UHFFFAOYSA-N 469.607 2.896 0 40 JFAB CCOC(=O)CSc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)s1 9366894 XMWDSEIZMYXKJZ-UHFFFAOYSA-N 470.598 2.620 0 40 JFAB COc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4ccccc4)nn23)cc1 9578565 VFSRZDFKIFTNHJ-UHFFFAOYSA-N 462.535 2.836 0 40 JFAB Cc1ccc(NS(=O)(=O)c2ccc(C(=O)NN3C(=O)NC4(CCCCC4)C3=O)cc2)cc1 9958841 VJHPITCRKBLINW-UHFFFAOYSA-N 456.524 2.695 0 40 JFAB Cc1ccc(NC(=O)CSc2nc(-c3cccs3)n[nH]2)cc1S(=O)(=O)N1CCOCC1 10217212 YRQSEPZPBZOLAW-UHFFFAOYSA-N 479.609 2.593 0 40 JFAB COC(=O)c1cc(NC(=O)[C@H](C)N(c2cc(C)ccc2C)S(C)(=O)=O)cc(C(=O)OC)c1 10333216 YQIOOVZVJKISEQ-HNNXBMFYSA-N 462.524 2.670 0 40 JFAB O=C1c2ccccc2S(=O)(=O)N1CCSc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1 11363616 XDLSGHYMHDYNQH-HNNXBMFYSA-N 471.560 2.512 0 40 JFAB C=C1c2ccccc2C(=O)N1CC(=O)OCC1=C(C(=O)OCC)[C@@H](c2ccc(OC)cc2)NC(=O)N1 11579882 LSUPYWOPKQKCPI-HSZRJFAPSA-N 491.500 2.536 0 40 JFAB O=C(Cn1nc(-c2ccco2)c2sc(N3CCOCC3)nc2c1=O)Nc1ccccc1F 11666295 VPPOJUYXQXMPNV-UHFFFAOYSA-N 455.471 2.727 0 40 JFAB COC(=O)c1ccc(Cl)c(NS(=O)(=O)c2cc(N3CCCCS3(=O)=O)ccc2OC)c1 12016161 MVHVXNXPQGWOGH-UHFFFAOYSA-N 488.971 2.866 0 40 JFAB COc1cc(-c2nnc(SCC(=O)N(C)C)n2-c2ccc3c(c2)OCO3)cc(OC)c1OC 12413902 GDPOIUMOSWQWJA-UHFFFAOYSA-N 472.523 2.869 0 40 JFAB biogenic,in-vitro CNS(=O)(=O)Cc1ccc(CNC(=O)Cc2csc3nc(-c4ccccc4)cn23)cc1 12506326 JFCMBJWSWZJLGX-UHFFFAOYSA-N 454.577 2.971 0 40 JFAB Cc1ccc(Nc2nc(N)nc(COC(=O)c3sc4nc5n(c(=O)c4c3C)CCC5)n2)cc1 12509898 BPIFQHUIAQMWCW-UHFFFAOYSA-N 463.523 2.889 0 40 JFAB COC(=O)c1cc(Br)ccc1S(=O)(=O)Nc1cccc(-n2nnnc2SC)c1 12525958 UFRLPUQUQWBDAF-UHFFFAOYSA-N 484.357 2.734 0 40 JFAB O=C(CSc1ccc(C(F)(F)F)cn1)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 12609344 PQWNHJOSLYKHEF-UHFFFAOYSA-N 475.514 2.530 0 40 JFAB COc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCCC3)c3cccc(F)c3)n2)cc1OC 12704981 QYXOPWUSYWKIEW-UHFFFAOYSA-N 496.543 2.979 0 40 JFAB COc1ccc(S(=O)(=O)N(CC(=O)N(C)CC(=O)Nc2ccc(C)cc2)Cc2ccco2)cc1 12944892 LBPRNKXIXCEADZ-UHFFFAOYSA-N 485.562 2.885 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N[C@H](C)C(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1 14240673 JGGGAPYCSITRRM-CQSZACIVSA-N 458.544 2.582 0 40 JFAB CN(CC(=O)Nc1ccccc1Br)C(=O)c1ccc2c(=O)n3c(nc2c1)CCC3 16178794 IECWQBHWAQWMLI-UHFFFAOYSA-N 455.312 2.816 0 40 JFAB Cc1cccc2cc(CN(Cc3cccnc3)C(=S)NCCCN3CCOCC3)c(=O)[nH]c12 19822684 BGIDEEJSBREHDX-UHFFFAOYSA-N 465.623 2.831 0 40 JFAB COc1ccccc1N1C[C@@H](C(=O)NCCNC(=O)c2ccc(Cl)cc2Cl)CC1=O 20716064 SBZIMDZWCRPYQX-ZDUSSCGKSA-N 450.322 2.901 0 40 JFAB CC(=O)N1CCC2(CC1)CC(=O)c1ccc(OCC(=O)Nc3ccc4c(c3)OCCO4)cc1O2 20744784 ZXKVHJNUKFOIBN-UHFFFAOYSA-N 466.490 2.822 0 40 JFAB O=C(CSc1nc(CN2CCOCC2)nc2ccccc12)NCC1(N2CCOCC2)CCCCC1 22188419 NQYFSFIGWAFNJO-UHFFFAOYSA-N 499.681 2.705 0 40 JFAB O=C(CN1CCN(Cc2nc3ccccc3s2)CC1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 22799714 JHBSTHQNSUGYSN-UHFFFAOYSA-N 499.662 2.837 0 40 JFAB C[C@]1(c2ccc3c(c2)CCC3)NC(=O)N(CN2CCN(CC(=O)Nc3ccccc3Cl)CC2)C1=O 23257695 FPKYHPPVGUCWKV-AREMUKBSSA-N 496.011 2.810 0 40 JFAB COc1ccc(C(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)cc1OC 23482146 ONQFAGUAAJDMKM-UHFFFAOYSA-N 486.999 2.915 0 40 JFAB COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cnn(-c2ccc(OC)nn2)c1C(F)(F)F 25049000 GFGZGXTUDSHGHO-INIZCTEOSA-N 488.426 2.685 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@H]1CCN(S(C)(=O)=O)c2cc(Cl)ccc2O1 30943137 AXKFBKBIJZNLIV-QGZVFWFLSA-N 498.941 2.700 0 40 JFAB COc1ccc(C(=O)Nc2ccc(CC(=O)N3CCCC3)cc2)cc1S(=O)(=O)NC(C)C 33103474 USJSXVJPSNOGNK-UHFFFAOYSA-N 459.568 2.799 0 40 JFAB CN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ncc(Cc4ccccc4)s3)c2)CC1 35973988 CZEPXPIQNPRZDX-UHFFFAOYSA-N 456.593 2.922 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1NC(=O)CCC(=O)c1ccc2c(c1)CCC2 36389528 PPYAEVPPXPSVKD-UHFFFAOYSA-N 485.606 2.722 0 40 JFAB CCOc1ccc(N[C@H](C)C(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)cc1S(=O)(=O)N1CCOCC1 40020058 RMRJEZMQZRDSHQ-PNYFIKQUSA-N 467.632 2.848 0 40 JFAB O=C(Nc1ccc(Cn2ccccc2=O)cc1)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1 40134827 LENCAAHEPTXBMT-LJQANCHMSA-N 476.558 2.696 0 40 JFAB O=C(CSc1nc2[nH]ncc2c(=O)n1-c1ccccc1)N1CCN(c2ccccc2F)CC1 51316724 SFBIZZMYAPSYGE-UHFFFAOYSA-N 464.526 2.689 0 40 JFAB CCCCN(CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)Cc1nc2ccccc2c(=O)[nH]1 61695590 PRXBZTOUBZHENF-UHFFFAOYSA-N 497.621 2.948 0 40 JFAB CCCC[C@@H](NC(=O)CCn1c(=O)[nH]c(=O)c2ccccc21)C(=O)Nc1cccc(N2CCCC2)c1 68834285 ROJZTLYYRXJIEH-JOCHJYFZSA-N 491.592 2.994 0 40 JFAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)C3CN(C(=O)c4ccc(F)c(F)c4)C3)cc2)n1 70655744 MIXMFHJCQYXIOE-UHFFFAOYSA-N 487.488 2.575 0 40 JFAB COc1cccc(CNC(=O)[C@H]2Cn3ccnc3C3(CCN(C(=O)c4ccoc4C)CC3)O2)c1 96036650 DJUONRWIUFRUPV-OAQYLSRUSA-N 464.522 2.640 0 40 JFAB COc1cccc(CNC(=O)[C@H]2Cn3ccnc3C3(CCN(C(=O)c4ccsc4)CC3)O2)c1 96036653 BCXKQHZXJMYHCN-HXUWFJFHSA-N 466.563 2.800 0 40 JFAB CN1C(=O)C[C@@H](c2ccc(OCCCCOc3ccc([C@H]4CC(=O)N(C)C4=O)cc3)cc2)C1=O 100522027 CDMKELJJCNQGRD-SZPZYZBQSA-N 464.518 2.869 0 40 JFAB CCc1ccccc1NC(=O)CSc1nnc([C@@H](CO)NC(=O)c2ccc(OC)cc2)n1C 107987988 JQXAFOCSIJORAR-LJQANCHMSA-N 469.567 2.580 0 40 JFAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 223131276 IKLISQHUXFHDPK-IAGOWNOFSA-N 489.569 2.692 0 40 JFAB CC[C@H](NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCOCC2)c1)c1ccc(OC)c(C)c1 223240338 DZMAVUWYXFZUOQ-FQEVSTJZSA-N 462.568 2.914 0 40 JFAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 224225646 VCXRPNDXTDWMET-INIZCTEOSA-N 491.997 2.674 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 224567144 JBOCZSCJWLTMEA-JOCHJYFZSA-N 475.611 2.713 0 40 JFAB CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 225052001 UDNNCFLWGROHEY-GOSISDBHSA-N 463.575 2.578 0 40 JFAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 225363559 OPRDNPUHMQHJDE-ZWKOTPCHSA-N 493.601 2.932 0 40 JFAB CC(C)C(=O)Nc1nnc(S(=O)(=O)N(C)Cc2nc(-c3cccc(Cl)c3)no2)s1 225386473 CRSWNKHGQDGKBH-UHFFFAOYSA-N 456.937 2.657 0 40 JFAB CC(C)(C)NC(=O)[C@@H]1N(Cc2cccnc2)C(=O)[C@H]2[C@@H](C(=O)Nc3ccccc3F)[C@@]3(C)C=C[C@]21O3 231613388 CHVLMVOAOQLBBG-QCFCARSOSA-N 492.551 2.815 0 40 JFAB Cn1ccc(C(=O)Nc2ccccc2C(=O)N2CC[C@@]3(CN(Cc4ccccc4)C(=O)O3)C2)n1 257267432 MHHIWVWITDVKAY-VWLOTQADSA-N 459.506 2.910 0 40 JFAB CNC(=O)c1cccc([C@H]2CN(C(=O)C3(Cc4ccccc4)CCOCC3)CCN2C(C)=O)c1 257297223 RGJVVEGZPCSDFQ-XMMPIXPASA-N 463.578 2.818 0 40 JFAB CCOC(=O)c1cccc(NC(=O)[C@@H]2[C@@H]3C(=O)N4[C@H](c5ccco5)CC(=O)[C@@H](C)[C@@H]4[C@]34C=C[C@H]2O4)c1 257361232 NSUJNRIEBKWESB-LJLAMPTHSA-N 490.512 2.896 0 40 JFAB CC(=O)c1cccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1 260929232 VXFBNPVIQLXCGY-LJQANCHMSA-N 487.622 2.845 0 40 JFAB Cc1ccc(CN(C(=O)CN(c2ccccc2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1 260934237 YBQNPMNXZXUKAJ-HXUWFJFHSA-N 459.612 2.951 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(C/C=C/c4ccccc4)CC3)C2)cc1 408592201 KOKOLUZTEQGVER-DXSBJVNVSA-N 483.634 2.954 0 40 JFAB Cc1ccc(Cl)cc1N(CC(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1)S(C)(=O)=O 408613231 VXPCOTZFRLCKAI-QGZVFWFLSA-N 479.986 2.962 0 40 JFAB COCCCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cccc(C)c3C)cc2)C1 408614579 DXPYNNXVJDCJCS-IBGZPJMESA-N 453.539 2.827 0 40 JFAB COCCNC(=O)c1cc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)ccc1C 408616674 AOSVYFJJWSSERQ-UHFFFAOYSA-N 485.528 2.901 0 40 JFAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3cccc(C)c3)n2C)cc1 409171027 YNNWACLGFTZGDW-UHFFFAOYSA-N 467.551 2.961 0 40 JFAB CN(C)c1cc(N2CCC[C@@](O)(CNCc3cccc(OCCN4CCCCC4)c3)C2)ncn1 585271686 GQAVVELWCXFSMJ-AREMUKBSSA-N 468.646 2.528 0 40 JFAB COc1ccc(CN2CCOC[C@](O)(COc3cccc(F)c3)C2)cc1OCCn1ccnc1 585275198 ZUEKTYCWEPLRNW-VWLOTQADSA-N 471.529 2.752 0 40 JFAB COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(F)cc3)cc2)nc(OC)n1 2320966 ZABDVTFTIFQMAE-UHFFFAOYSA-N 491.526 2.561 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccn(CC)n3)c(=O)n2[C@H]1c1ccc(OC(F)F)cc1 2788106 GYJXIDYCMJXGCJ-WPNIOXTASA-N 488.516 2.616 0 40 JFAB CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCN(C)C3)cc1 3006929 JJECXNDDDMPHTE-UHFFFAOYSA-N 478.640 2.898 0 40 JFAB CCCn1c(=O)n(C)c(=O)c2c(SCc3cccc(S(=O)(=O)N(C)C)c3)nc(C(C)C)nc21 3401411 SVZQCQGSUXJXAV-UHFFFAOYSA-N 491.639 2.566 0 40 JFAB COCC(=O)Nc1nc2c(s1)C[C@H]1[C@@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)N1CCC(C)CC1 4222471 DDLDNUMJRRMFLU-LDWUQXNOSA-N 493.670 2.792 0 40 JFAB biogenic,in-vitro CC[C@H](C(=O)NCc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)c1snc(C(N)=O)c1N 6821224 FKTLWBQJCCISLG-GOSISDBHSA-N 481.578 2.570 0 40 JFAB O=C(NCc1ccccc1F)C(=O)NC[C@@H](c1cccs1)S(=O)(=O)c1cccs1 8601503 MEVLWHLCZRPYLI-INIZCTEOSA-N 452.554 2.896 0 40 JFAB C[C@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CC(=O)c2cc(Cl)sc2Cl)C1=O 8776220 DQAPHAQMDUVBBT-QGZVFWFLSA-N 451.295 2.681 0 40 JFAB CCn1c(CSc2nnnn2-c2ccccc2C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9058139 SBDIOZSBIHHYGC-UHFFFAOYSA-N 499.622 2.654 0 40 JFAB CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(OC)cc2)C1)C(=O)Nc1ccccn1 9302978 QRFDODZXFMMNPP-HMFYCAOWSA-N 488.610 2.661 0 40 JFAB CC[C@@H](C)[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N1CCN(c2cccc(C)c2)CC1 9338655 BODBAAPVPZJMTR-XMSQKQJNSA-N 454.596 2.797 0 40 JFAB CC(C)(C)C(=O)[C@H]1[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]2[C@@H]2c3ccccc3C=NN12 9461014 HAAZTIKTICXTST-CLAROIROSA-N 459.502 2.952 0 40 JFAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N[C@H](C)C34CC5CC(CC(C5)C3)C4)c2)CC1 9630815 IJZGUCPDDHAJPE-PYZOSGAUSA-N 473.639 2.874 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1ccc(F)c2c1C(=O)C[C@H]2C 9884654 JZWFTPGFHXLUQT-CQSZACIVSA-N 492.525 2.563 0 40 JFAB Cc1oc(C)c(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)c1C(=O)N[C@@H](Cc1ccccc1)C(=O)O 10041768 BSFAJVATOJUORE-PMACEKPBSA-N 478.501 2.748 0 40 JFAB biogenic,in-vitro CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)c2ccc(S(N)(=O)=O)cc2)sc2c1CC[C@@H](C)C2 10795058 BKVCZEXOYLVETE-OLZOCXBDSA-N 494.591 2.881 0 40 JFAB Cc1ccc([C@@H](CNS(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2)N2CCCCC2)cc1 11997621 NDDPCJVJMINDLM-JOCHJYFZSA-N 491.635 2.567 0 40 JFAB CC(=O)c1ccc(N2CCN(CC(=O)N3CCN(Cc4cccc(C)c4)CC3)CC2)c(F)c1 12587111 WHGSEKUQLVAHRS-UHFFFAOYSA-N 452.574 2.803 0 40 JFAB O=C(C[C@](O)(c1ccccc1)C(F)(F)F)OCC(=O)N1CCN(c2ccccc2F)CC1 12595235 AZDJKIRROFYBSE-NRFANRHFSA-N 454.420 2.858 0 40 JFAB CNC(=O)[C@@H]1CN(C(=O)CSc2nnc(C3CC3)n2Cc2ccccc2)c2ccccc2O1 12599621 BATRXFORLPRSKA-FQEVSTJZSA-N 463.563 2.836 0 40 JFAB COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)cc1OC 12799462 NIKDOQRVSBXNTH-UHFFFAOYSA-N 458.580 2.910 0 40 JFAB O=C(Nc1ccc2c(c1)OCCO2)[C@@H]1[C@H]2C=C[C@]3(CN(CCc4c[nH]c5ccccc45)C(=O)[C@H]13)O2 12891324 RFWKHZIFANURJB-GJGGBTFWSA-N 471.513 2.902 0 40 JFAB Cc1ccc(C)c(OC[C@H](O)CSc2nnnn2-c2c(C)n(C)n(-c3ccccc3)c2=O)c1 12922156 HZNDBEYGAHZVLV-IBGZPJMESA-N 466.567 2.609 0 40 JFAB COc1ccccc1-c1nnc(SCC(=O)c2ccc(CCNS(C)(=O)=O)s2)n1C 12979653 PSATUTLGWPLEQC-UHFFFAOYSA-N 466.610 2.619 0 40 JFAB Cc1c(NC(=O)c2cccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)c2)c(=O)n(-c2ccccc2)n1C 13095643 OPBZDJMMXLCDDW-IRXDYDNUSA-N 484.578 2.535 0 40 JFAB COc1ccc(N2C(=O)[C@@H](C)CS2(=O)=O)cc1S(=O)(=O)N(Cc1ccccc1)C(C)C 13725912 MASYIUDSCQJMNQ-INIZCTEOSA-N 466.581 2.607 0 40 JFAB Cc1cc(C)cc(-n2ccn3c(CCC(=O)N4CCN(c5ccc(F)cc5)CC4)nnc3c2=O)c1 15736358 BAQRUUPSQRKAFA-UHFFFAOYSA-N 474.540 2.918 0 40 JFAB COc1ccc(CCNC(=O)c2ccc(N3C(=O)[C@H](C)CS3(=O)=O)cc2Cl)cc1OC 15858352 BXOAFFQFAADPLL-CYBMUJFWSA-N 466.943 2.642 0 40 JFAB O=C(CCc1csc(NS(=O)(=O)c2ccc(F)cc2)n1)N1CCN(c2ccccn2)CC1 16848449 OIKJWJQKKWVMKX-UHFFFAOYSA-N 475.571 2.759 0 40 JFAB COc1cc(C(=O)NCC(=O)N(C)Cc2c(C)nn(-c3ccccc3)c2C)cc(OC)c1OC 19617739 FGTKBOTXOKVYKA-UHFFFAOYSA-N 466.538 2.903 0 40 JFAB CC(C)[C@H](NC(=O)[C@H](C)NC(=O)COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)O 19911944 ZNNLKJNXTLVEMM-WNSKOXEYSA-N 466.490 2.569 0 40 JFAB COCCn1nnnc1[C@H](c1cc2ccc(C)cc2[nH]c1=O)N1CCN(c2cccc(C)c2C)CC1 19973004 GOZWAGJBTLAYNX-VWLOTQADSA-N 487.608 2.998 0 40 JFAB Cc1nc(SCC(=O)NCC2(N3CCOCC3)CCCCC2)n(C[C@H]2CCCO2)c1C 22092336 KKAMELVQUOYYTI-HXUWFJFHSA-N 450.649 2.922 0 40 JFAB NC(=O)c1cc(NC(=O)CSc2ncc(-c3ccc(Br)cc3)[nH]2)cc(C(N)=O)c1 22265280 TUUKURVAJNXHIE-UHFFFAOYSA-N 474.340 2.768 0 40 JFAB Cc1cc(O)c([C@@H](c2ccccc2Cl)N2CCN(CCO)CC2)c(=O)n1Cc1cccnc1 22698070 SDUHHHMXUDMEEG-XMMPIXPASA-N 468.985 2.658 0 40 JFAB COc1ccc(CN2CCN(Cn3c(C[C@@H]4CCS(=O)(=O)C4)nc4ccccc43)CC2)cc1F 22786337 MELBYKFXHMSSHH-FQEVSTJZSA-N 486.613 2.937 0 40 JFAB CCN1CCN([C@H](c2cc(OC)ccc2OC)c2nnnn2CCc2ccc(OC)c(OC)c2)CC1 22930014 AAOQJOQUJARRCS-RUZDIDTESA-N 496.612 2.677 0 40 JFAB O=C([C@H]1COc2ccccc2O1)N1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1 23078425 YEXSDAHYMXGDBP-GOSISDBHSA-N 457.335 2.666 0 40 JFAB COc1ccc2c(COC(=O)CN3C(=O)N[C@@]4(C[C@H](C)CC(C)(C)C4)C3=O)cc(=O)oc2c1 23717512 HJUOHLFDYMEFFS-JBEBIEQOSA-N 456.495 2.982 0 40 JFAB CSc1cccc(N2C[C@H](C(=O)NCc3ccccc3CS(=O)(=O)NC(C)C)CC2=O)c1 24611069 JNQZPWZJEWMAAK-LJQANCHMSA-N 475.636 2.906 0 40 JFAB Cc1nc2ccccc2c(=O)n1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)c1 24969213 MTUPJDFHMJJWFI-OKILXGFUSA-N 490.969 2.540 0 40 JFAB COc1ccc(CNC(=O)c2nnsc2NC(=O)N2CCN(c3ccccc3)CC2)cc1 25184117 ZIWUJCNTOUDYPL-UHFFFAOYSA-N 452.540 2.831 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3cccc(N4CCCC4=O)c3)CC2)cc1 31779341 MSFKAFZCQLWAMX-UHFFFAOYSA-N 471.579 2.539 0 40 JFAB Cc1nc2c(C(=O)NC[C@H]3CCCO3)nc(-c3ccc(F)cc3)cc2n1[C@H]1CCS(=O)(=O)C1 32616495 VWTPMWSWQSREKN-ZWKOTPCHSA-N 472.542 2.814 0 40 JFAB O=C(O)Cn1cc([C@@H](C(=O)O)N2CCN(c3ccccn3)CC2)c2ccc(Br)cc21 36354125 ZKHQFASBCCEHMF-FQEVSTJZSA-N 473.327 2.831 0 40 JFAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)N1CCC(C(=O)N(C)C(C)C)CC1 40090117 PVCJUYPKRVBOLN-UHFFFAOYSA-N 454.497 2.798 0 40 JFAB Cc1ccccc1-c1nn2c(=O)cc(CN3CCN(S(=O)(=O)c4ccccc4C)CC3)nc2s1 41077585 KXJABPJOBNMYDO-UHFFFAOYSA-N 495.630 2.941 0 40 JFAB COc1ccc(CN(Cc2cc3cc(OC)ccc3[nH]c2=O)Cc2nnnn2C[C@@H]2CCCO2)cc1 57607840 PEQQEULLXPMFRA-QHCPKHFHSA-N 490.564 2.913 0 40 JFAB COC(=O)c1nn(CN(C)Cc2ccc(Br)s2)c(=O)c2noc(C3CC3)c12 58298291 JBQAMQOTCFMGKG-UHFFFAOYSA-N 453.318 2.962 0 40 JFAB Cc1cccc([C@@H](CNC(=O)c2ccc(N3CCC[C@H](C(N)=O)C3)cc2)N2CCOCC2)c1 58305411 KRYSXTPSQDHNMX-LADGPHEKSA-N 450.583 2.500 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN([C@@H]3CC(=O)N(c4c(C)cccc4C)C3=O)CC2)cc1C 102988011 ISOKCCZHJNSWQR-OAQYLSRUSA-N 455.580 2.559 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(CC(N)=O)cc3)C2)cc1Cl 222605560 OXGGFBSNSSWOJR-MRXNPFEDSA-N 479.986 2.806 0 40 JFAB CCn1c(=O)oc2cc(S(=O)(=O)N3C[C@@H](C(=O)NCc4ccccc4)Oc4ccccc43)ccc21 223032609 HDWVXXYCOUZWDB-QHCPKHFHSA-N 493.541 2.887 0 40 JFAB CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 224068633 GCMNIWBPSPKJLQ-JOCHJYFZSA-N 499.633 2.987 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 224857264 NBJSQVAWMGRGPD-SFHVURJKSA-N 463.575 2.844 0 40 JFAB CCn1c(=O)sc2cc(NC(=O)CCc3cc(S(=O)(=O)N(C)C)ccc3OC)ccc21 225124503 IIHNIWZREVRJEJ-UHFFFAOYSA-N 463.581 2.913 0 40 JFAB CCOc1ccc(N(CCCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC)S(C)(=O)=O)cc1 225209065 KSXFNZVAKGWKGR-IBGZPJMESA-N 475.611 2.795 0 40 JFAB CSc1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@@H]3COc4ccccc4O3)CC2)cc1 225271827 RYMBQQRZRSPHQO-QGZVFWFLSA-N 462.593 2.765 0 40 JFAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2C)cc1NS(C)(=O)=O 225485181 ANATXORXIPDYNC-VQTJNVASSA-N 457.581 2.977 0 40 JFAB Cn1c(=O)sc2cc(S(=O)(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)ccc21 225673643 CEUMLENUCZDSJC-UHFFFAOYSA-N 467.594 2.575 0 40 JFAB CCCn1c(=O)sc2cc(S(=O)(=O)NCc3ccccc3CN3CCOCC3)ccc21 225734951 SZLWGUWUXIRRJK-UHFFFAOYSA-N 461.609 2.784 0 40 JFAB CN(c1ccc(CC(=O)N2C[C@@H](C(=O)NCc3ccccc3)Oc3ccccc32)cc1)S(C)(=O)=O 225975357 ZAGGJYJAANQYDU-DEOSSOPVSA-N 493.585 2.736 0 40 JFAB CCN(CC(=O)NCCSc1nc(-c2ccccc2)n[nH]1)S(=O)(=O)c1ccc(C)cc1 226047980 KINGIOYRFKYXLR-UHFFFAOYSA-N 459.597 2.699 0 40 JFAB CC(C)(C)NC(=O)[C@@H]1N(c2cccnc2)C(=O)[C@H]2[C@@H](C(=O)Nc3ccccc3)[C@@]3(C)C=C[C@]21O3 231618675 CXXRAQWRKZUDLF-SIBACELJSA-N 460.534 2.680 0 40 JFAB COc1cccc(N(CC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 260737249 LPVUFZDHJYRJOT-LJQANCHMSA-N 475.611 2.712 0 40 JFAB CCOc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCCCOC)CC3=O)cc2)cc1 408615028 LAAQRJZDVHSURG-SFHVURJKSA-N 469.538 2.608 0 40 JFAB COc1ccccc1NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 408656538 FHJDVDTVWLYPKD-OVGQQYELSA-N 474.513 2.595 0 40 JFAB O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)Nc1ccc(F)cc1 408659335 JHSOOQICULWLAX-XJWJWMFXSA-N 462.477 2.726 0 40 JFAB COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c(Br)cc1O 409213321 ULBMLXPZRFSIPR-MKMNVTDBSA-N 464.247 2.834 0 40 JFAB COc1cc2c(cc1OC)CC(=O)N(CC(=O)N[C@H]1CCc3cc(OC)c(OC)cc31)C=C2 524731974 RIEDPKIQVWAHSS-IBGZPJMESA-N 452.507 2.880 0 40 JFAB biogenic COc1cccc(N2CCC(O)(CN3CCOC[C@](O)(COc4ccc(F)c(Cl)c4)C3)CC2)c1 585287861 UCNSNJLRMKQWEB-VWLOTQADSA-N 494.991 2.961 0 40 JFAB COc1ccc(CN2CC3(C2)[C@@H](C(=O)N2CCOCC2)c2ccccc2C(=O)N3C(C)C)cc1 1549166127 AJDJLDZYFQFJJX-XMMPIXPASA-N 463.578 2.756 0 40 JFAB COc1cccc(OC)c1C(=O)N1CCC(c2nc3c(nnn3Cc3ccc(C)cc3)c(=O)[nH]2)CC1 1324641 GCINYADOSFFFBE-UHFFFAOYSA-N 488.548 2.908 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CNC(=O)c3ccc(Cl)cc3Cl)CC2)c1 3491179 WQYXFDRGFQZYKT-UHFFFAOYSA-N 484.405 2.873 0 40 JFAB COCCNC(=O)C[C@@H]1c2nc(NC(=O)C(C)(C)C)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO 4222362 HSSKWUOWYAJLPU-MDFKHGOCSA-N 481.659 2.696 0 40 JFAB biogenic,in-vitro CCN(CC)CCCNC(=S)N(CCCN(C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 6193048 AGTYAFRIDJVJHW-UHFFFAOYSA-N 475.659 2.617 0 40 JFAB Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCC2)c2ccncc2)cc1 6245108 WBPDGTKUIVYAQL-FQEVSTJZSA-N 478.578 2.975 0 40 JFAB O=C(NCc1ccc(F)cc1)C(=O)NC[C@@H](c1cccs1)S(=O)(=O)c1cccs1 8601419 LKLREMHJNIIZPM-INIZCTEOSA-N 452.554 2.896 0 40 JFAB Cc1ccc(-c2nnc(SCC(=O)NN3C(=O)N[C@](C)(CCc4ccccc4)C3=O)n2C)cc1 8735820 UFSRMVREQSKNBZ-XMMPIXPASA-N 478.578 2.857 0 40 JFAB Cc1cccc(N2C[C@@H](C(=O)Nc3nnc(SCC(=O)Nc4cc(C)on4)s3)CC2=O)c1 8830511 VJPWXVADYHYGOK-ZDUSSCGKSA-N 472.552 2.865 0 40 JFAB CCOc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2[C@@H]2CCS(=O)(=O)C2)ccc1O 8917265 JORFMEGBTPBDBZ-VLIAUNLRSA-N 455.488 2.630 0 40 JFAB CCN(CC)S(=O)(=O)c1cc(C(=O)OCc2c(C(=O)OC)sc(N)c2C(=O)OC)ccc1C 9119498 SNDSVYNDMKAQKP-UHFFFAOYSA-N 498.579 2.599 0 40 JFAB COc1ccc(N2CCn3c2nc2c3c(=O)n(Cc3cccc(Cl)c3)c(=O)n2C)c(OC)c1 9124628 IOAQENXAYNLHEJ-UHFFFAOYSA-N 467.913 2.767 0 40 JFAB COCCCNS(=O)(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(c3ccc(C)c(C)c3)C2)cc1 9191140 YLHFAPGTZUDCIK-SFHVURJKSA-N 459.568 2.610 0 40 JFAB CN(Cc1cnn(-c2ccccc2)c1)C(=O)c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1 9335855 QWWWOLQMAPHSGA-OAQYLSRUSA-N 454.552 2.602 0 40 JFAB Cc1ccc(S(=O)(=O)NCC(=O)Nc2c(C)cccc2C)cc1C(=O)NCc1ccncc1 9469582 LYNUIJBWYYHEDT-UHFFFAOYSA-N 466.563 2.854 0 40 JFAB Cc1cc(C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cn2)c(C)n1C[C@H]1CCCO1 9546628 YLONZLNEZLNTOJ-GOSISDBHSA-N 479.624 2.675 0 40 JFAB NC(=O)c1c(NC(=O)COC(=O)Cn2c(C(F)(F)F)nc3ccccc32)sc2c1CCC2 9613163 WZFFSMCLHQIAPG-UHFFFAOYSA-N 466.441 2.886 0 40 JFAB CCCCN1C(=O)c2ccc(C(=O)OCC(=O)N(CC(=O)OCC)c3ccc(F)cc3)cc2C1=O 9986212 SCISSBUNGYMBCD-UHFFFAOYSA-N 484.480 2.975 0 40 JFAB COc1ccc(C(=O)O[C@H](C)c2nc3sc4c(c3c(=O)[nH]2)CC[C@H](C)C4)cc1S(N)(=O)=O 11105599 QMXYRPFQJHQUHF-WDEREUQCSA-N 477.564 2.683 0 40 JFAB COc1ccc(C)cc1-n1c(SCC(=O)NCCCN2CCCC2=O)nc2ccccc2c1=O 12930617 RTDJHQFWQIRALK-UHFFFAOYSA-N 480.590 2.924 0 40 JFAB O=C(c1ccc(-n2cnc3ccccc3c2=O)cc1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 13012945 UTADCALWSVPNAI-UHFFFAOYSA-N 492.532 2.672 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(C(=O)OC(C)C)cc3)CC2)cc1 13030208 WTDNNFUFCTWWOJ-UHFFFAOYSA-N 459.568 2.505 0 40 JFAB Cc1ccc(N2N=C(C(=O)N3CCN(S(=O)(=O)c4ccccc4F)CC3)CCC2=O)cc1Cl 14345300 ROWKZYLHPNGFIJ-UHFFFAOYSA-N 492.960 2.803 0 40 JFAB COCc1cnc2c(c1SCC(=O)Nc1ccccc1C(F)(F)F)c(=O)n(C)c(=O)n2C 15883774 OAFKWJVIDUQNBO-UHFFFAOYSA-N 468.457 2.528 0 40 JFAB COc1ccc(Cl)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc(C(N)=O)cc1 20009826 HWXLENCSQFSYIK-LJQANCHMSA-N 487.965 2.976 0 40 JFAB CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)CC)N3CCN(CC)CC3)cc2c1 20080547 RSQZSFLIQAIFJH-OAQYLSRUSA-N 453.591 2.785 0 40 JFAB CCc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc(OC)cc3)[nH]c2=O)cc1 20131645 XIHFYUCOZZQHQI-UHFFFAOYSA-N 459.549 2.905 0 40 JFAB Nc1nc(N2CCOCC2)nc2c1[C@H](C(=O)Nc1ccc(Oc3ccccc3)cc1)CC(=O)N2 20674101 QUVGPILAUHLEPG-GOSISDBHSA-N 460.494 2.752 0 40 JFAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(Cc3ccccc3)CC2)N[C@@H]1c1cccc(Cl)c1 20801619 YSIUJLDNRJIBJY-LEWJYISDSA-N 454.958 2.864 0 40 JFAB C[C@H]1CN(C(C)(C)CNC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C[C@@H](C)O1 22433533 QAEYVOLDYUTIGH-CALCHBBNSA-N 472.051 2.745 0 40 JFAB O=C(C[C@@H](NCCN[C@H](CC(=O)c1ccc(Cl)cc1)C(=O)O)C(=O)O)c1ccc(Cl)cc1 22918390 OCBJTIABVMOPJL-QZTJIDSGSA-N 481.332 2.925 0 40 JFAB CN(C(=O)c1ccc(Cl)c(NS(=O)(=O)c2ccc(F)cc2)c1)[C@@H]1CCS(=O)(=O)C1 24841135 WPFJMWYWMITKOE-CQSZACIVSA-N 460.936 2.539 0 40 JFAB COc1cc(C(=O)OCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc2c1OCCO2 26175981 CGMIPINDOZKBOX-QGZVFWFLSA-N 455.463 2.758 0 40 JFAB CCOC(=O)C1=C(CSc2nnc(NC[C@H]3CCCO3)s2)NC(=O)N[C@H]1c1ccco1 29741940 UXDKAURXZYLPCD-ABAIWWIYSA-N 465.557 2.685 0 40 JFAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 36437848 PABKEGKSMRBYBG-UHFFFAOYSA-N 493.633 2.923 0 40 JFAB CCOC(=O)N1CCC(NC(=O)CSc2nnc(CCc3nc4ccccc4[nH]3)o2)CC1 49448534 YRAKNRTWXKBADG-UHFFFAOYSA-N 458.544 2.560 0 40 JFAB O=C1CCS(=O)(=O)N1c1ccc(S(=O)(=O)NC[C@@H](c2cccs2)N2CCCCCC2)cc1 49611662 WVSTYMGBILQZFE-IBGZPJMESA-N 497.664 2.710 0 40 JFAB CCOc1ccc(S(=O)(=O)NC[C@H](C)NS(=O)(=O)c2ccc(OCC)c(C)c2)cc1C 54363289 IHBFWSOSQYFCPR-KRWDZBQOSA-N 470.613 2.746 0 40 JFAB COc1ccc(CNC(=O)C(=O)NC[C@H](c2ccco2)N2CCN(c3ccccc3F)CC2)cc1 56945779 PUFCLTDGTTXSSP-HSZRJFAPSA-N 480.540 2.723 0 40 JFAB COC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)CN1CCN(c2ccccc2)CC1 57054067 NPNUWNULZXILRA-UHFFFAOYSA-N 452.511 2.732 0 40 JFAB COc1cccc(NC(=O)Cn2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)c3sccc32)c1 57486451 CNFNRCVYUNPXJR-UHFFFAOYSA-N 465.487 2.649 0 40 JFAB COc1cc([C@@H]2CC(=O)Nc3c(C(=O)O)cn(-c4ccccc4F)c32)ccc1OCC(N)=O 61719098 QWZLCBSELBMGCA-ZDUSSCGKSA-N 453.426 2.661 0 40 JFAB CCOC(=O)c1ccc(NC(=O)C2=C(C)Nc3c(C(N)=O)cnn3[C@@H]2c2ccc(O)c(OC)c2)cc1 72332738 OWCLWAIMAPOQQP-OAQYLSRUSA-N 491.504 2.801 0 40 JFAB Cc1cc(C(=O)Nc2nc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)co2)no1 90583031 YDTRJBALRQDPES-UHFFFAOYSA-N 474.480 2.733 0 40 JFAB O=C(CN1CCN(C(=O)c2cnn(-c3cccc(Cl)c3)c2C(F)(F)F)CC1)NC1CC1 96930941 CULNSIIUEHBJHC-UHFFFAOYSA-N 455.868 2.581 0 40 JFAB O=c1c(CN2CCOCC2)coc(O)c1CN1CCN(c2ccc(Cl)c(Cl)c2)CC1 101410363 XDRMNUXZSHZNIO-UHFFFAOYSA-N 454.354 2.807 0 40 JFAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)N[C@H](C)c2ccc(S(N)(=O)=O)cc2)c1 103322388 OCOKVTCGVFREKP-DLBZAZTESA-N 499.614 2.965 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 222565871 FTFZGDUHOHSWSP-CYBMUJFWSA-N 473.929 2.548 0 40 JFAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 223036791 IALHUAMCGXHHMB-IBGZPJMESA-N 485.606 2.863 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1C)S(C)(=O)=O 223120318 WKRZGXZIMHGNNL-LJQANCHMSA-N 466.003 2.968 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 224197654 GRDMRIHVNLZMKY-HXUWFJFHSA-N 463.575 2.844 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 224587936 QOOSIODWNSJPHP-NRFANRHFSA-N 496.029 2.913 0 40 JFAB COC(=O)[C@H]1CN(C(=O)CN(Cc2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c2ccccc2O1 226063292 IVLMPHKYDHGLKY-GOSISDBHSA-N 487.361 2.722 0 40 JFAB Cc1cc(C)cc(N([C@H](C)C(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)c1 260949486 XHNTZRQUPMGMNB-DLBZAZTESA-N 452.598 2.739 0 40 JFAB CCN(CC)C(=O)Nc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 408591404 MAVWXJRNGVGROO-UHFFFAOYSA-N 474.583 2.796 0 40 JFAB CCc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)OC)cc3)N(CC(=O)OC)C2=S)cc1 409060717 UJGDOWMFBDQWAB-MOSHPQCFSA-N 468.531 2.948 0 40 JFAB C[C@H]1CCCC[C@H]1NC(=O)Cn1c(=O)/c(=C/c2ccc3c(c2)OCO3)s/c1=C/C(=O)C(C)(C)C 585145804 OQKLERZHFDDYBA-PMFRVCOUSA-N 484.618 2.558 0 40 JFAB Cc1ccccc1N1CCC(O)(CN2CC[C@H](O)[C@@](O)(COc3cccc(Cl)c3)C2)CC1 585282787 OAKYUUQUVXCVAT-ZCYQVOJMSA-N 461.002 2.856 0 40 JFAB O=C(CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21)NCCOc1ccc(I)cc1 585661729 ZJVPVVARCVTUOC-VYDXJSESSA-N 489.379 2.512 0 40 JFAB Cc1cnc(Nc2cccc([C@H]3CN(S(=O)(=O)c4ccc(S(C)(=O)=O)cc4)CCO3)n2)s1 2037834830 VXOLLXHLSQUWQV-GOSISDBHSA-N 494.620 2.756 0 40 JFAB O=C(c1cc(C2CC2)on1)N1CCO[C@@]2(C1)C(=O)N(Cc1cccnc1)C[C@H]2c1ccccc1 2055785078 AXVZEZVSYOMKGM-HFZDXXHNSA-N 458.518 2.984 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(O)c3)c(=O)n2[C@@H]1c1ccccc1OC 2324020 RFIRGSVLAMMNGA-CNSVBDKNSA-N 450.516 2.513 0 40 JFAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)COC(=O)c1ccc(-n2cnnn2)cc1 3328689 IMMSACBSXLYQEX-UHFFFAOYSA-N 465.388 2.502 0 40 JFAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)OCC(=O)NC(=O)NCC(C)C)ccc2C)c1 3524689 VCXIXFUVXTVYMO-UHFFFAOYSA-N 461.540 2.743 0 40 JFAB O=C(CN(Cc1ccc2c(c1)OCO2)C(=O)CCC(=O)Nc1ccccn1)NCc1ccccc1 8994728 DASZPPJZGBZAPM-UHFFFAOYSA-N 474.517 2.874 0 40 JFAB COc1ccccc1-c1nc(SCC(=O)Nc2ccccc2C)c2c(=O)n(C)c(=O)n(C)c2n1 9517546 GRBCMMJPJHTIIZ-UHFFFAOYSA-N 477.546 2.742 0 40 JFAB COc1ccc(OC)c(NC(=O)COC(=O)COc2ccc(I)cc2)c1 9634491 PPNHQQNCXQKNKK-UHFFFAOYSA-N 471.247 2.869 0 40 JFAB O=C(NCC[C@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1)C(=O)NCc1ccccc1F 9748023 FYXPEJKYFQQXQY-GOSISDBHSA-N 481.977 2.845 0 40 JFAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)N1CCN(c2ncccn2)CC1 9767351 RCETZRDEZBGUJL-UHFFFAOYSA-N 485.997 2.670 0 40 JFAB COc1ccc(CCNC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)cc1OC 12642977 HIAQUTBRINZGGR-UHFFFAOYSA-N 461.584 2.527 0 40 JFAB CNS(=O)(=O)c1ccc(Br)c(C(=O)Nc2cccc(C(=O)NC3CC3)c2)c1 12753186 HXIZGDGCPGBFCI-UHFFFAOYSA-N 452.330 2.502 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)c3ccc4c(c3)OCCCO4)CC2)cc1 13109659 RAIARRLLAGNJQK-UHFFFAOYSA-N 472.563 2.652 0 40 JFAB CC[S@@](=O)c1ccccc1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 13137820 FZZLYTLIVZZMTN-HKBQPEDESA-N 478.592 2.784 0 40 JFAB O=C1C[C@H](C(=O)Nc2ccccc2C(F)(F)F)NC(N2CCN(c3ccc(F)cc3)CC2)=N1 14607024 LWHAWXQULFHXNS-GOSISDBHSA-N 463.435 2.850 0 40 JFAB O=C(NCc1ccc(F)cc1)C(=O)NC[C@H](c1cccs1)S(=O)(=O)c1ccc(F)cc1 17170019 ZFIRKROPGCBJNR-LJQANCHMSA-N 464.515 2.974 0 40 JFAB CCn1c(SCC(=O)N2CCN(C)CC2)nnc1[C@H](NC(=O)c1cccc(C)c1)C(C)C 19840687 XPWUMNHSXWBIRX-HXUWFJFHSA-N 458.632 2.600 0 40 JFAB COc1ccc(Cl)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)NC[C@@H]1CCCO1 20009472 QRODNXQGARSZON-ZWKOTPCHSA-N 452.960 2.533 0 40 JFAB Cc1ccc(C)c(N(CC(=O)Nc2ccccc2C(=O)N2CCCC2)S(=O)(=O)N(C)C)c1 20244793 HQLBNIWOUSTSIS-UHFFFAOYSA-N 458.584 2.791 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@H](C)Sc1ccc(OC)c(OC)c1 20457374 IPKVQMZWFHWVCQ-HNNXBMFYSA-N 496.607 2.853 0 40 JFAB Nc1c(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc2n1CCN1CCOCC1 20519419 WBBFUGCMNBSUSW-UHFFFAOYSA-N 471.970 2.985 0 40 JFAB CCC(=O)NC(=S)Nc1cc(C(=O)OC)ccc1N1CCN(C(=O)c2ccccc2)CC1 21577369 ZAPCNGDRSQSHPK-UHFFFAOYSA-N 454.552 2.659 0 40 JFAB COc1ccccc1NS(=O)(=O)c1cccc(C(=O)Nc2ccc(N3CCOCC3)nc2)c1 22994607 AUSADQUONPWJJA-UHFFFAOYSA-N 468.535 2.980 0 40 JFAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3ccco3)cc(C(=O)Nc3ccc(C(N)=O)cc3)c12 23128287 GPPBJFIYXYNSHL-MRXNPFEDSA-N 479.518 2.711 0 40 JFAB C[C@@H]1CN(Cc2csc(NC(=O)c3ccc(=O)n(CCOc4ccccc4)n3)n2)C[C@@H](C)O1 25060390 RZSPQYMNSVSPPM-IAGOWNOFSA-N 469.567 2.640 0 40 JFAB C[C@H](NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)N1CCN(c2ccccn2)CC1 31811883 SAOBWTKNBKZMNC-KRWDZBQOSA-N 460.563 2.949 0 40 JFAB Cn1cc(S(=O)(=O)N(CC(=O)Nc2cccc(Br)c2)c2ccccc2)cc1C(N)=O 32777865 GBENKRPBXBHFPP-UHFFFAOYSA-N 491.367 2.721 0 40 JFAB CCCS(=O)(=O)N1CCC[C@H]1C(=O)OCc1nc2ccccc2c(=O)n1-c1ccc(F)cc1 32837683 JAUBHIBVYZXQTO-FQEVSTJZSA-N 473.526 2.772 0 40 JFAB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1O 33708748 ZMWKCGVYDMVYTI-PLMTUMEDSA-N 483.583 2.574 0 40 JFAB COc1cc([C@H]2CC(=O)N=C3NC=NN32)ccc1OCC(=O)Nc1ccccc1C(F)(F)F 38303555 FYUYLXHSHSDGMS-OAHLLOKOSA-N 461.400 2.907 0 40 JFAB COc1ccc(CCN2C[C@H](C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)CC2=O)cc1OC 40162180 IQOWOMFOANJFJU-QFBILLFUSA-N 454.523 2.743 0 40 JFAB Cc1sc(NS(=O)(=O)c2ccccc2)nc1C(=O)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2 103506808 MVNHCHRIRRKGCU-HZPDHXFCSA-N 470.576 2.674 0 40 JFAB CSc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1 222884467 HTYQLVCYMAAATP-RMKNXTFCSA-N 459.637 2.887 0 40 JFAB CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 222891327 ZFEGBFRECFWJMM-QGZVFWFLSA-N 466.003 2.620 0 40 JFAB CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 223473417 UIXPCMXAXBCPSV-OAQYLSRUSA-N 459.612 2.665 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O 223788033 CMWGEWIWYFMBQP-HNNXBMFYSA-N 499.992 2.807 0 40 JFAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 225097180 XQIZWJWRWFPGFH-NRFANRHFSA-N 485.606 2.945 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3CC)cc1 225691843 PWJGYUWABIYZHA-UHFFFAOYSA-N 469.610 2.914 0 40 JFAB C[C@@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@@]4(C)[C@@H]3C[C@@H](O)[C@@]12C 253615509 RFDAIACWWDREDC-GLBORFNOSA-N 465.631 2.565 0 40 JFAB COCCNC(=O)CN(Cc1ccc(C)cc1)S(=O)(=O)c1ccc(Br)cc1 409083236 NVKGEXVDFLYDOC-UHFFFAOYSA-N 455.374 2.711 0 40 JFAB O=C(O)c1ccc(COc2ccccc2/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1 409133443 LUARUHYDDUKGFH-DEDYPNTBSA-N 482.514 2.859 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC(C)=O)c3)c(=O)n2[C@H]1c1cccs1 1245120 ZFEIWWAKKYBIMD-SQWSFHKJSA-N 468.556 2.785 0 40 JFAB S=c1n(CN2CCOCC2)nc([C@H]2COc3ccccc3O2)n1-c1ccc2c(c1)OCCO2 3232620 SPSLGMZHPQWJGV-OAQYLSRUSA-N 468.535 2.977 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2N2CCC(C(=O)O)CC2)cc1 3311598 BYDAJMNAALCPGZ-UHFFFAOYSA-N 469.523 2.690 0 40 JFAB CCOC(=O)c1sc(NC(=O)COC(=O)c2ccc3c(c2)OCO3)c(C(=O)OCC)c1C 3351777 VYXGSVRAHMFOPX-UHFFFAOYSA-N 463.464 2.934 0 40 JFAB CN(C)S(=O)(=O)c1ccc(C(=O)Oc2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)cc1 3651208 DDWDOFQOESPWJO-UHFFFAOYSA-N 485.543 2.717 0 40 JFAB CCOC(=O)N1CCN(C(=O)[C@@H]2c3ccccc3C(=O)N(C)[C@@H]2c2ccc(OC)cc2)CC1 3657854 LLJNCOMAIKXAAB-FGZHOGPDSA-N 451.523 2.906 0 40 JFAB CCCn1c(=O)n(CC(=O)NN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)c2ccccc21 8900087 QMGFEHHAZXNTMM-UHFFFAOYSA-N 483.528 2.740 0 40 JFAB C[C@@H]1CCC[C@@H](C)N1C(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl 9140227 IBWVGEZQGLJSDY-ZIAGYGMSSA-N 493.409 2.961 0 40 JFAB O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C(=O)N1Cc1ccccc1 9158652 DFFMFVYYJCWRFH-QPXQOZNCSA-N 466.335 2.876 0 40 JFAB O=C(CNC(=O)c1ccc(-c2ccccc2)cc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 9365751 BMRNBXCABKPLOI-UHFFFAOYSA-N 479.558 2.743 0 40 JFAB Cn1c(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)nnc1-c1ccncc1 9631466 BNXJYDCPZCHMAD-UHFFFAOYSA-N 472.596 2.783 0 40 JFAB Cc1cccc(-n2c(C)nnc2SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 9817246 YWAARRQZMGFPHJ-UHFFFAOYSA-N 487.607 2.636 0 40 JFAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)CCNS(=O)(=O)c2cccc(Cl)c2)CC1 10217623 XSOHLOQACUHGQD-UHFFFAOYSA-N 493.969 2.614 0 40 JFAB COC(=O)[C@@H](CCSC)NC(=O)c1cccc(S(=O)(=O)Nc2ccccc2OC)c1 12532642 CDWQIAFXJSPDBY-QGZVFWFLSA-N 452.554 2.521 0 40 JFAB COC(=O)c1ccc([C@@H]2[C@H](C(=O)OCC(C)C)C(=O)C[C@@](C)(O)[C@@H]2C(=O)OCC(C)C)cc1 12661070 KCYAMSVWSIIKMK-NAZDKBRTSA-N 462.539 2.911 0 40 JFAB biogenic COc1ccc(CCNC(=O)[C@H](C)N2C(=O)N3CCc4c([nH]c5ccccc45)[C@@]3(C)C2=O)cc1 12865101 VOZWTVJISAVWFI-QMTYFTJSSA-N 460.534 2.959 0 40 JFAB biogenic COc1ccccc1C(=O)N[C@@H](CCSC)C(=O)NC[C@@H](c1cccs1)N1CCOCC1 12975167 AKXIGCFZDRRXKC-OALUTQOASA-N 477.652 2.798 0 40 JFAB CN(C(=O)CSc1nc(C(C)(C)C)nc2c1c(=O)n(C)c(=O)n2C)[C@@H]1CCCc2ccccc21 13040858 ZYUIXTMCBSPYGV-QGZVFWFLSA-N 481.622 2.953 0 40 JFAB CC(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc4ccccc4c3)CC2)cc1 13055875 BGTKUQMKROGOEK-UHFFFAOYSA-N 451.548 2.987 0 40 JFAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1 13503215 OFCSTYJATXIDOA-SFHVURJKSA-N 469.991 2.933 0 40 JFAB CC(=O)N[C@H](Cc1ccc(F)cc1)C(=O)NC1CCN(S(=O)(=O)c2cccc3ccccc23)CC1 13565708 QDXKBISYMFMYNC-XMMPIXPASA-N 497.592 2.996 0 40 JFAB CC(=O)N[C@H](Cc1ccc(C(C)C)cc1)C(=O)NC1CCN(c2c3c(nc4ncnn24)CCC3)CC1 13565737 JTPQTLAYXWGIGK-XMMPIXPASA-N 489.624 2.569 0 40 JFAB CC[C@H](C(=O)Nc1cccc(N(C)S(C)(=O)=O)c1)N(c1cccc(Cl)c1)S(C)(=O)=O 13712486 IHZROAGOKDGBNX-GOSISDBHSA-N 474.004 2.919 0 40 JFAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 14232873 BKCFBFAUVJVDHJ-JOCHJYFZSA-N 455.536 2.610 0 40 JFAB COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1Cl 16187588 WRSRETZENXOGRC-RMKNXTFCSA-N 478.014 2.827 0 40 JFAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)NCc1ccccc1CN1CCOCC1 18214200 OMZSPZZMPPBDGU-UHFFFAOYSA-N 476.503 2.841 0 40 JFAB COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)N3CCN4CCC[C@@H]4C3)cc2c1 19563388 SHVMWJFIWXFMQV-XXBNENTESA-N 463.586 2.898 0 40 JFAB CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)CCN3C(=O)c2cccnc2)cc1 19819280 FCUMLGQYAMIAGH-UHFFFAOYSA-N 450.520 2.787 0 40 JFAB CSc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2C)cc1 20022267 QVWPDQCWBFBZCS-QGZVFWFLSA-N 464.609 2.994 0 40 JFAB COc1ccc(NC(=O)CSc2nc3nccnc3c(=O)n2Cc2ccc3c(c2)OCO3)cc1 20486888 PHDYPDUXOSBCBX-UHFFFAOYSA-N 477.502 2.703 0 40 JFAB Cc1oc2c(c(C)cc3oc(=O)c(CC(=O)N(C)CC(=O)N4CCN(C)CC4)c(C)c32)c1C 20650412 UVOSCUQREGIIDR-UHFFFAOYSA-N 453.539 2.548 0 40 JFAB COC(=O)c1sc(NC(=O)CN2CCCN(Cc3ccc(F)cc3)CC2)c(C(=O)OC)c1C 22373356 SWNNHUMBGXLATI-UHFFFAOYSA-N 477.558 2.915 0 40 JFAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(Cl)c(C(=O)N3CCN(CCN4CCCC4)CC3)c2)C1 23257875 JPCKFZXZSRBKHR-BGYRXZFFSA-N 497.105 2.860 0 40 JFAB CCOC(=O)c1c(C)oc2nc(CN(C)Cc3nc(N)c4c(C(=O)OCC)c(C)oc4n3)nc(N)c12 23989360 GOWQESIQLXBGHF-UHFFFAOYSA-N 497.512 2.526 0 40 JFAB C[C@@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)CN1C(=O)N[C@@]2(C[C@H](C)CC(C)(C)C2)C1=O 24331089 MZPNJKRPNULYSG-XVTZWQNCSA-N 452.559 2.924 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cnc5ccccc5c4=O)cc3)CC2)cc1 25973980 VJJWANGWVLKJFE-UHFFFAOYSA-N 488.569 2.841 0 40 JFAB Cc1nc(NC(=O)[C@@H]2CC(=O)N(c3ccc(Br)cc3)C2)sc1SCC(N)=O 31797501 UHIFOVYJGAVARB-SNVBAGLBSA-N 469.386 2.783 0 40 JFAB Cc1ccc(S(=O)(=O)N2C[C@H](O)C[C@@H]2C(=O)O[C@H](C)C(=O)Nc2ccccc2Cl)cc1C 32776033 GVIGZBHDOLOBFV-JXXFODFXSA-N 480.970 2.651 0 40 JFAB COc1cc(C(=O)N[C@H](C(=O)Nc2ccc(F)c(NS(C)(=O)=O)c2)C(C)C)cc(OC)c1OC 32909866 KRKHIJLYXNXBKL-IBGZPJMESA-N 497.545 2.616 0 40 JFAB CCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)CN1C(=O)NC2(CCCCC2)C1=O 32960976 MQARONUQDARBKN-UHFFFAOYSA-N 454.449 2.536 0 40 JFAB O=C(OCCN1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)c1ccc(Cl)c(Cl)c1 33337315 CTTVLAVDTJGSAR-UHFFFAOYSA-N 468.362 2.917 0 40 JFAB CCCCn1c(=O)c2sccc2n2c(CCC(=O)N3CCN(c4ccccn4)CC3)nnc12 35478655 YVYGSIXBIASUDR-UHFFFAOYSA-N 465.583 2.582 0 40 JFAB Cc1c(CCC(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)c(=O)oc2c(C)c(O)ccc12 36338943 NWULROYUMQRHBJ-UHFFFAOYSA-N 469.582 2.595 0 40 JFAB CCOC(=O)c1ccc(N2CCC[C@@H](NC(=O)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)C2)nc1 40149411 CMAKPXKKOLLVSM-RTBURBONSA-N 460.575 2.990 0 40 JFAB CCCCN(C)C(=O)C1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(C)s3)C2)CC1 40155965 XVKWESMBAIZZRY-LJQANCHMSA-N 469.673 2.954 0 40 JFAB COc1cccc(CNC(=O)Cn2c(=O)n(CCc3cccs3)c(=O)c3ccccc32)c1OC 67689508 PJODZZBHMOVBRC-UHFFFAOYSA-N 479.558 2.801 0 40 JFAB O=C(Nc1cccc(Cn2cncn2)c1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 70038270 FOXYIHZHRLMPOW-UHFFFAOYSA-N 465.579 2.855 0 40 JFAB CCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](C)CSc2nc3ccccc3s2)CC1 96306395 UIWJWNBBPTYHSG-OAHLLOKOSA-N 499.666 2.603 0 40 JFAB COc1cc(N2C(=O)C[C@@H](c3c(C)nn(-c4nc5ccccc5[nH]4)c3O)C2=O)cc(OC)c1OC 100069181 XJJFQMNRLZNXCQ-AWEZNQCLSA-N 477.477 2.836 0 40 JFAB Cc1ccc(S(=O)(=O)N2C[C@H](O)C[C@H]2C(=O)OCC(=O)c2ccccc2Cl)cc1C 102267395 SNVGFBJGNVGHSV-BEFAXECRSA-N 451.928 2.507 0 40 JFAB COc1cc(/C=c2/s/c(=C/C(=O)C(C)(C)C)[nH]c2=O)ccc1OS(=O)(=O)c1ccc(C)cc1 105740914 JIPATUNOQSWHPK-STHOXOPSSA-N 487.599 2.746 0 40 JFAB Cc1ccc(S(=O)(=O)N2C[C@H](O)C[C@H]2C(=O)OCC(=O)C23CC4CC(CC(C4)C2)C3)cc1C 105754191 WLAUQGQMNQRYTD-WIRUIHBCSA-N 475.607 2.756 0 40 JFAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccn(C)c2)cc1NS(C)(=O)=O 225493218 DEJVAKKLQSDPQT-PMACEKPBSA-N 457.581 2.977 0 40 JFAB CCCn1c(=O)oc2cc(NC(=O)CN3CCN(C(C)=O)[C@@H](c4ccc(OC)cc4)C3)ccc21 257284439 PCSHYKMGRDKGJQ-JOCHJYFZSA-N 466.538 2.857 0 40 JFAB CC(C)(CC(=O)O)CC(=O)N[C@@H]1C[C@@H](Oc2ccccc2F)[C@H](O)[C@H]1N1CCC(F)(F)CC1 257316510 VFXDUQBXFNLTTP-SLWXAUBPSA-N 472.504 2.813 0 40 JFAB CN1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)CC1 408561661 USXKKPZOIQMXTA-UHFFFAOYSA-N 457.474 2.659 0 40 JFAB CCc1cccc(CC)c1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(C)cc2)C1 408657825 PKXOCRXBNRBIAD-HXUWFJFHSA-N 451.523 2.795 0 40 JFAB Cc1cc(NC(=O)COC(=O)CCN2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c(C)cc1Br 408660439 LMPQAZCTYFJMEJ-AFHBHXEDSA-N 477.355 2.969 0 40 JFAB COc1cc(CN2CCOC[C@](O)(COc3cccc(C)c3)C2)ccc1OCCn1cccn1 585271064 GKFGXMUDEITOKN-SANMLTNESA-N 467.566 2.921 0 40 JFAB CNC(=O)C12CCCCN(C(=O)c3ccc(OC)nc3)CCOc3ccccc3C(=O)N(CC1)CC2 643574253 LNXRDFGDBUUXQB-UHFFFAOYSA-N 494.592 2.764 0 40 JFAB CC(C)(C)OC(=O)N[C@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O[C@H]1CC(=O)NC1=O 644163755 RJQFEOQLJIVNSW-UXHICEINSA-N 468.506 2.660 0 40 JFAB CCn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1 923713 VMPZWTMXGJDGKM-UHFFFAOYSA-N 487.607 2.717 0 40 JFAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC(C)=O)c(=O)n2[C@@H]1c1ccc(Cl)cc1 2279810 AFEVZHVPRFJFHV-JAORQVBISA-N 482.945 2.987 0 40 JFAB COc1ccc(C(=O)N[C@H]2CCN3C(=O)c4cc(Br)ccc4NC(=O)[C@@H]3C2)cc1 4222174 WZAOZQDGTGVUHR-KSSFIOAISA-N 458.312 2.813 0 40 JFAB biogenic,in-vitro COc1c(OC(C)=O)c(OC(C)=O)cc2c1-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2 5766424 JOXUTUJJDZMYKT-SFHVURJKSA-N 455.463 2.705 0 40 JFAB CCN(CC)CCCNC(=S)N(CCN1CCOCC1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 6193093 UPVYMAYAOZEJNE-UHFFFAOYSA-N 487.714 2.886 0 40 JFAB CCOC(=O)CN(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCCC1)c1cccc(OC)c1 6552293 MMNQAEVIWKEAIY-DEOSSOPVSA-N 499.564 2.600 0 40 JFAB COCCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCC3)nnc1-c1ccccc1 6905389 AMNNYRYFWCWIBH-UHFFFAOYSA-N 457.581 2.971 0 40 JFAB CCc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(CC(=O)OCc3ccccc3)c(=O)n2C)cc1 9282142 YVIIGOUQUJYABZ-SFHVURJKSA-N 487.560 2.990 0 40 JFAB CCCCn1c(N)c(N(C(=O)CSc2nc3cc(Cl)cnc3[nH]2)C2CCCC2)c(=O)[nH]c1=O 9466397 NKRHCEKROBAUHB-UHFFFAOYSA-N 492.005 2.912 0 40 JFAB CC(=O)c1ccc(N2CCN(C(=O)c3cccc(NC4=N[C@H]5CS(=O)(=O)C[C@H]5S4)c3)CC2)cc1 9860402 ZGIQIWJVMWHBFU-FCHUYYIVSA-N 498.630 2.532 0 40 JFAB O=C(C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)NCCCN1C(=O)NC2(CCCC2)C1=O 11065391 KVEFCAVATNHJMM-HNNXBMFYSA-N 484.500 2.879 0 40 JFAB O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)N1N=C(c2cccs2)C[C@@H]1c1ccco1 11837789 HBNOCFXBEKNVMN-GOSISDBHSA-N 486.575 2.665 0 40 JFAB O=C1CCS(=O)(=O)N1c1ccc(S(=O)(=O)NC[C@H](c2cccc(Cl)c2)N2CCCC2)cc1 11998414 QNRGKVINJNWZJB-HXUWFJFHSA-N 498.026 2.522 0 40 JFAB CC(=O)NS(=O)(=O)c1ccc(NC(=O)Cn2ccc3cc(Br)ccc32)cc1 12324560 GNNXXUAMSCCVGX-UHFFFAOYSA-N 450.314 2.867 0 40 JFAB O=S(=O)(c1ccc(F)cc1F)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1 12809231 FDCVZLLNPTYIPA-UHFFFAOYSA-N 456.478 2.605 0 40 JFAB COc1cc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)ccc1O 12851456 OELSYOVTDPZQET-BYIUCRAPSA-N 451.479 2.782 0 40 JFAB COc1ccc([C@H](C(=O)NCc2ccc3c(c2)OCO3)N(C(=O)c2csnn2)C2CC2)cc1 12872992 GSTVDYGYTGOBBZ-OAQYLSRUSA-N 466.519 2.938 0 40 JFAB Cc1nn(CN2CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)c(=O)c2ccccc12 12878224 PJHCDUFWELJIRH-UHFFFAOYSA-N 467.378 2.976 0 40 JFAB CCCCOc1ccc(C(=O)NCC(=O)NC[C@@H](c2ccc(F)cc2)N2CCOCC2)cc1 13010467 JNAYBOYDQUZKSW-QHCPKHFHSA-N 457.546 2.924 0 40 JFAB CCC(C)(C)NC(=O)[C@@H](c1ccc(OC)cc1)N(CCOC)C(=O)Cn1nnc2ccccc21 13024561 UKPSSLYKDBXDFT-HSZRJFAPSA-N 467.570 2.961 0 40 JFAB CNC(=O)[C@H]1CN(C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)c2ccccc2O1 13114246 PRVJSYJOZMNKCY-HSZRJFAPSA-N 477.542 2.592 0 40 JFAB O=C(c1ccccc1I)N1CCN(Cc2ccc3c(c2)OCO3)CC1 13514209 MIOFVNNYEANUHM-UHFFFAOYSA-N 450.276 2.978 0 40 JFAB CCN(CC(=O)N[C@H]1CCCc2ccccc21)Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1 14162692 HYWZKLISOPTANP-IBGZPJMESA-N 450.539 2.956 0 40 JFAB Cc1cccc2sc(N3CCN(C(=O)c4ccc(S(=O)(=O)N5CCOCC5)cc4)CC3)nc12 15882403 ADWIJPDZTHJVRT-UHFFFAOYSA-N 486.619 2.588 0 40 JFAB Cc1ccc(-n2nnnc2-c2cnc(NCCC[C@@H](N)C(=O)O)nc2-c2cccc(F)c2)cc1 16311610 WVSOAZSOASFGLB-LJQANCHMSA-N 462.489 2.838 0 40 JFAB CCCN1CCN([C@H](c2cc3ccc(OC)cc3[nH]c2=O)c2nnnn2Cc2ccc(F)cc2)CC1 19503455 KKDMGKGXCHDBQF-XMMPIXPASA-N 491.571 2.828 0 40 JFAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)c1 19856270 CDHAJONZQXOWOK-UHFFFAOYSA-N 488.440 2.683 0 40 JFAB COc1cc(-c2noc(Cn3cnc4c(cnn4-c4ccc(F)cc4)c3=O)n2)cc(OC)c1OC 21363950 VILOZYJOPDIPFF-UHFFFAOYSA-N 478.440 2.845 0 40 JFAB Cc1c(C)n(CCCN2CCOCC2)c2ncn3nc([C@H](C)N4C(=O)c5ccccc5C4=O)nc3c12 21801923 ROGJOAKFKSADMN-SFHVURJKSA-N 487.564 2.775 0 40 JFAB O=C(c1ccc2[nH]nnc2c1)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 21866969 GVDFYYZZCBKXHQ-UHFFFAOYSA-N 473.864 2.777 0 40 JFAB CCn1ncc(CN2CCN(C(=O)Cn3nc(C(F)(F)F)c(Br)c3C)CC2)c1C 22713432 QJHWTDUKLYOWRB-UHFFFAOYSA-N 477.329 2.842 0 40 JFAB O=C(Nc1cccc(-c2nnnn2C2CC2)c1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 24992790 LJEQWYHELQVXMX-IBGZPJMESA-N 456.503 2.606 0 40 JFAB C[C@H](c1cccc(NC(=O)c2ccccc2)c1)N(C)C(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C 25666607 ITVXGNNJQNABAI-MRXNPFEDSA-N 471.517 2.718 0 40 JFAB CCOC(=O)C1=C(CSc2nnc(NC[C@@H]3CCCO3)s2)NC(=O)N[C@H]1c1ccco1 29741939 UXDKAURXZYLPCD-NHYWBVRUSA-N 465.557 2.685 0 40 JFAB CCN(c1ccccc1)S(=O)(=O)c1ccc(NNS(=O)(=O)c2cc(F)cc(F)c2)nc1 32797904 LUTAZCUDHWRLRG-UHFFFAOYSA-N 468.507 2.880 0 40 JFAB C[C@@H]1CN(S(=O)(=O)N2CCCN(c3ncc(C(F)(F)F)cc3Cl)CC2)C[C@@H](C)O1 32895820 QXFRLVWIGFBHPU-CHWSQXEVSA-N 456.918 2.620 0 40 JFAB COc1ccc(-c2noc(CCCC(=O)Nc3ccc4c(c3)C(=O)N(C)C4=O)n2)cc1OC 33000117 QYIUPAXVMRTONF-UHFFFAOYSA-N 450.451 2.941 0 40 JFAB CCOC(=O)[C@H]1CCCN(C(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)C1 33005390 PDONTKVZWOATKA-KRWDZBQOSA-N 452.573 2.675 0 40 JFAB CCOC(=O)C1CCN(C(=O)Cn2c(=O)n(-c3cccc(Cl)c3)c(=O)c3sccc32)CC1 67218098 CNQJLWNIRNVSEV-UHFFFAOYSA-N 475.954 2.669 0 40 JFAB C[C@H](C(=O)NC1CC1)N1CCN(C(=O)c2ccsc2NC(=O)c2ccc(Cl)cc2O)CC1 83966527 DUBGMJAFSOBXIB-CYBMUJFWSA-N 476.986 2.784 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(Cc3nc4sc5c(c4c(=O)[nH]3)CCC5)CC2)c(C)c1 89614401 OZXJISIEJNJCQX-UHFFFAOYSA-N 458.609 2.597 0 40 JFAB C[C@@]12CC(=O)[C@](C)(C1)[C@H]1C(=O)N(c3ccc(N4C(=O)[C@@H]5[C@@H](C4=O)[C@@]4(C)CC(=O)[C@@]5(C)C4)cc3)C(=O)[C@@H]12 100115218 NBVDVLCIMKDBOT-BSANYEOYSA-N 488.540 2.676 0 40 JFAB COc1ccc(C(=O)N[C@H](CO)c2nnc(SCC(=O)Nc3cccc(Cl)c3)n2C)cc1 107559791 UNUZLGNGZHFCRZ-QGZVFWFLSA-N 475.958 2.671 0 40 JFAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 222641739 UZISZTHVZCEDHR-KRWDZBQOSA-N 463.575 2.924 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 225018291 BGJYXDCBSGOEGC-LJQANCHMSA-N 475.611 2.713 0 40 JFAB CCn1c(=O)sc2cc(NC(=O)CN(c3ccc(OC)cc3OC)S(C)(=O)=O)ccc21 225083632 KSCVCRQXFKYSIJ-UHFFFAOYSA-N 465.553 2.505 0 40 JFAB C[C@H]1Cc2cccc3c(=O)c(C(=O)NCCc4ccc(S(=O)(=O)N5CCCC5)cc4)cn1c23 226093891 LYFAKRLKBXRMEI-KRWDZBQOSA-N 465.575 2.876 0 40 JFAB O=C1CO[C@@]2(CCCN(C(=O)c3ccc(-n4cccn4)nc3)CC2)CN1CCc1ccccc1 257309553 UBKABZUZGRAWKS-AREMUKBSSA-N 459.550 2.734 0 40 JFAB CN(C)c1ncc(-c2cccc(C(N)=O)c2)c([C@H]2CCCCN2CC(=O)NCc2ccccn2)n1 257328934 XHRRAYNURNANRO-JOCHJYFZSA-N 473.581 2.547 0 40 JFAB COc1ccc(CN(C(=O)CN(c2ccccc2F)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1 260880312 IEOXZDAPHPXXID-GOSISDBHSA-N 493.601 2.790 0 40 JFAB CCOc1ccc(N([C@H](CC)C(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)cc1 260937198 PNLXVINUXSCWEP-IIBYNOLFSA-N 482.624 2.911 0 40 JFAB CSCC[C@H](NC(=O)C[C@@H]1NC(=O)c2ccccc2NC1=O)c1nc2ccccc2n1C 604405188 MPLQHUSIYHXKSB-ROUUACIJSA-N 451.552 2.625 0 40 JFAB biogenic CC(=O)Nc1ccc(SCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 2645721 CQFNXJNHCVTMDU-UHFFFAOYSA-N 468.000 2.924 0 40 JFAB COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2)cc1OC 8430496 TTZILIZMLAOXAB-UHFFFAOYSA-N 484.574 2.920 0 40 JFAB COC(=O)c1ccc(NC(=O)C(=O)NCCc2csc3nc(-c4ccccc4F)nn23)cc1 8609400 VEWKXVSFFWRRNL-UHFFFAOYSA-N 467.482 2.681 0 40 JFAB CCCCOc1ccc(C(=O)NCCS(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1 8611289 NTQGUFWIQXKIIR-UHFFFAOYSA-N 463.575 2.886 0 40 JFAB Cc1ccc(-c2cc(NC(=O)CN(C)Cc3c(C)nn([C@H]4CCS(=O)(=O)C4)c3C)on2)cc1 8879883 OJJXVUWXXYMJEZ-IBGZPJMESA-N 471.583 2.893 0 40 JFAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cccnc3)ccc2N2CCOCC2)cc1 9097239 PYFGPPBRXDIDEX-UHFFFAOYSA-N 468.535 2.980 0 40 JFAB CC[C@@H](C)[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(OC)cc2)C1)C(=O)NC1CCCC1 9135184 BBFBGYIOISFEIR-FGSXEWAUSA-N 479.643 2.686 0 40 JFAB C[C@@H](NC(=O)CSc1nnc(N2CCOCC2)n1-c1cccc(F)c1)c1ccc2c(c1)OCCO2 9209213 PHPYIUBQVQKDHH-MRXNPFEDSA-N 499.568 2.984 0 40 JFAB C[C@@H](NC(=O)c1ccccc1F)c1nnc(SCC(=O)Nc2nnc(C3CC3)s2)n1C 9302528 PCOBBKVRPXTPMO-SNVBAGLBSA-N 461.548 2.905 0 40 JFAB Cc1nc(SCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)c2c(C)c(C)sc2n1 9442065 YSJISPKWJHGRST-UHFFFAOYSA-N 450.611 2.715 0 40 JFAB Cc1ccc(OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)cc1 9540297 RNYXIKRDKQLHDD-UHFFFAOYSA-N 459.568 2.634 0 40 JFAB COc1cc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc(OC(F)F)cc3)C2=O)cc(OC)c1OC 9612418 WDSPSLMTYFRERZ-QFIPXVFZSA-N 479.436 2.720 0 40 JFAB COCCCN1C(=O)c2ccc(C(=O)OCC(=O)NC34CC5CC(CC(C5)C3)C4)cc2C1=O 9701068 NNJOQEMBDZDROO-UHFFFAOYSA-N 454.523 2.561 0 40 JFAB O=C(NCC[C@@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccccc1F 9744141 UXAWDCJMZWOXHS-INIZCTEOSA-N 451.495 2.653 0 40 JFAB COC(=O)c1c(NC(=O)CN2CCc3cc(S(=O)(=O)N4CCCC4)ccc32)sc2c1CCC2 9861525 HLFBJGIROHHYKP-UHFFFAOYSA-N 489.619 2.809 0 40 JFAB Cc1ccc(-n2nnnc2SCC(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)cc1C 9877750 RRSYTAVUCSLXMO-HXUWFJFHSA-N 471.608 2.587 0 40 JFAB CCOc1ccccc1N(CC(=O)NCCN(C)C)S(=O)(=O)c1ccc(SC)cc1 10111625 XFIUOZAITZTGFQ-UHFFFAOYSA-N 451.614 2.680 0 40 JFAB NC(=O)c1cc(NC(=O)COC(=O)c2ccccc2OCc2ccccc2Cl)cc(C(N)=O)c1 12634882 PYONGRZJLPGCSZ-UHFFFAOYSA-N 481.892 2.912 0 40 JFAB COc1ccc(NC(=O)CCCC[C@@H]2[C@H]3NC(=O)N[C@@H]3CS2(=O)=O)cc1Cc1ccccc1 12761196 MOOSEVYHSXDEEB-LSWJPFSZSA-N 471.579 2.632 0 40 JFAB CC(C)[C@H](CNS(=O)(=O)c1cc(Br)ccc1Br)N1CCOCC1 12771951 NBLLBNQLRQLQFG-AWEZNQCLSA-N 470.227 2.847 0 40 JFAB CC(C)C[C@H](NC(=O)[C@H](C(C)C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O)C(=O)O 12876431 KNDCTJAFIFLPFS-MHPIHPPYSA-N 468.554 2.844 0 40 JFAB biogenic COc1ccc(C[C@@H](NC(C)=O)C(=O)NC2CCN(C(=O)Nc3cccc(F)c3)CC2)cc1OC 13085438 RYLASQXIZPOYKG-OAQYLSRUSA-N 486.544 2.703 0 40 JFAB CC1CCN(S(=O)(=O)c2ccc(C(=O)N3CCC(C(=O)N4CCCCC4)CC3)cc2)CC1 13099078 KMIXLXCNLDCBCR-UHFFFAOYSA-N 461.628 2.972 0 40 JFAB O=C(CSc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1)NC[C@@H]1COc2ccccc2O1 13121391 BMBSTACNCGAWOW-DLBZAZTESA-N 467.547 2.624 0 40 JFAB O=C(CSc1nc(C2CC2)n(-c2ccccc2)n1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 13128836 FWVSZGAPPLBTJP-UHFFFAOYSA-N 499.618 2.896 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3cc4c(s3)CCC4)CC2)c(C)c1 13141848 FVQYNPWMTXZPKS-UHFFFAOYSA-N 462.593 2.544 0 40 JFAB CCOc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C(=O)OC)CC2)c2ccccc2)cc1 13672108 WQJSLQJJDQBJEO-UHFFFAOYSA-N 460.552 2.692 0 40 JFAB C[C@H](NC(=O)COC(=O)c1ccc(CCNS(C)(=O)=O)s1)C12CC3CC(CC(C3)C1)C2 14199499 KXEMZCKBCQNPAD-HIGJEIRPSA-N 468.641 2.718 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(CCNC(=O)C(c3ccccc3)c3ccccc3)CC2)cc1 15730007 XCOYKGDHIRVYLP-UHFFFAOYSA-N 493.629 2.950 0 40 JFAB CC(C)N(C(=O)Cn1cc(S(=O)(=O)CC(=O)N2C[C@H](C)O[C@H](C)C2)c2ccccc21)C(C)C 16837414 KGAYNUOAAZXTDJ-KDURUIRLSA-N 477.627 2.696 0 40 JFAB Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)OCC(=O)N4C[C@H](C)O[C@H](C)C4)cc3C2=O)c1 17836515 IRAIJDMFOOTVNY-CALCHBBNSA-N 450.491 2.897 0 40 JFAB C[C@]1(C2CC2)NC(=O)N(CC(=O)OCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)C1=O 21139591 CKFMLEOSEKHZJC-MHECFPHRSA-N 498.923 2.874 0 40 JFAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccncc2)cc1C 22268222 ZRUPDOCLMWTABU-JOCHJYFZSA-N 453.564 2.995 0 40 JFAB Cc1ccc(-c2noc([C@H](C)N3CCN(C(=O)c4ccc(NS(C)(=O)=O)cc4)CC3)n2)cc1 29281693 KUPHZFRZBCSYEY-KRWDZBQOSA-N 469.567 2.936 0 40 JFAB O=C(CN1CCOCC1)Nc1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cccs2)cc1 32892877 JQLGGGVAADJKCZ-JOCHJYFZSA-N 492.601 2.999 0 40 JFAB CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N[C@@]2(C)CCS(=O)(=O)C2)c1 32971012 RDJRVNPOSBJEEW-IBGZPJMESA-N 474.963 2.611 0 40 JFAB CC(C)CNC(=O)CCn1c(=O)c2ccccc2n2c(SCC(=O)NCc3ccccc3)nnc12 33292097 OVELUAXSWBBKFI-UHFFFAOYSA-N 492.605 2.615 0 40 JFAB C[C@H]1C[C@@H](C)CN(C(=O)[C@H](C)N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)C1 36408032 DBXDCFUDAUIPSX-BBWFWOEESA-N 461.550 2.905 0 40 JFAB COc1ccc2cc(CN(Cc3ccccc3OC)Cc3nnnn3C[C@H]3CCCO3)c(=O)[nH]c2c1 57607814 NEMGQCJDSXLEOE-JOCHJYFZSA-N 490.564 2.913 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(F)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC 59306081 DWKUBUAQGKTNHC-ZRELAVNMSA-N 482.533 2.955 0 40 JFAB COc1ccccc1NC(=O)Cn1c(=O)n(CC(=O)NC2CCCC2)c(=O)c2oc3ccccc3c21 72332005 LIYPJGJAHWTFRN-UHFFFAOYSA-N 490.516 2.616 0 40 JFAB O=C(CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)OCc1nc2scc(-c3ccco3)c2c(=O)[nH]1 103437149 JSJANRBRKUPDGC-STQMWFEESA-N 453.476 2.629 0 40 JFAB COc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O 222646575 JUCMDWZQHHWXKN-SFHVURJKSA-N 475.611 2.793 0 40 JFAB CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 222923923 AKRWCVTYQHBZSX-NRFANRHFSA-N 489.638 2.836 0 40 JFAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 223261744 CKZKNSCNRCOJAD-GOSISDBHSA-N 493.601 2.934 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O 224535584 YGOQFLCYUJZROP-HSZRJFAPSA-N 489.638 2.967 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NCCCc1ccc(F)cc1 224617132 RFXZNXKXGBUGPV-UHFFFAOYSA-N 464.559 2.537 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCN3CCc4ccccc43)CC2)cc1 225498927 UTKOXBHSOCUHGP-UHFFFAOYSA-N 457.596 2.665 0 40 JFAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)NCc2c(OC)cccc2OC)cc1Cl 226061436 PAGKTYVFTIHVDU-UHFFFAOYSA-N 456.948 2.693 0 40 JFAB COc1cc(-c2noc(CCC(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)n2)cc(OC)c1OC 257199164 VLZGPXZSQYLIJL-DOTOQJQBSA-N 480.521 2.503 0 40 JFAB Cc1ccc2nccc(N3CC[C@](O)(CN(C)C(=O)c4cccc(Cn5ccnc5)c4)C3)c2n1 257231885 GINZBMYFJMSZDJ-SANMLTNESA-N 456.550 2.896 0 40 JFAB CC(=O)N[C@@]12CCN(CC(=O)Nc3ccc(C)c(F)c3)C[C@@H]1[C@@H](c1ccccc1)N(C(C)=O)C2 257323953 WMOQDUGEEVHBFE-DNRSQYFGSA-N 466.557 2.873 0 40 JFAB Cc1ccc(N([C@H](C)C(=O)NCc2ccc(CN3CCOCC3)cc2)S(C)(=O)=O)cc1Cl 260885902 AGJCNZNZXSXAGM-GOSISDBHSA-N 480.030 2.952 0 40 JFAB Cc1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3ccccc3C(F)(F)F)CC2=O)cc1 408656317 NHNWSDOGBJJFTG-HNNXBMFYSA-N 463.412 2.689 0 40 JFAB CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccc(O)c(OC)c3)c2=O)=N[C@H]1c1ccccc1 408733295 XDPBAXOJMKVFKT-FNGUVFISSA-N 450.516 2.621 0 40 JFAB CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5c(C)cc(C)cc54)[C@H]3C2=O)cc1 504776121 JDQMDACKEZXFOY-ZAACQVCWSA-N 473.529 2.911 0 40 JFAB biogenic O=C(c1nc(=O)c2ccccc2[nH]1)N1CCN(c2nn3cc(-c4ccc(F)cc4)nc3s2)CC1 615372127 HZTGVYSMYGECKK-UHFFFAOYSA-N 475.509 2.796 0 40 JFAB COc1cc(CN(C)C[C@H](O)COc2ccc(C)cc2C)ccc1OCCN1CCOCC1 2037924057 RXEFUMGQBDSGEB-QHCPKHFHSA-N 458.599 2.895 0 40 JFAB Cn1c(=O)c2c(nc(SCc3cc(=O)[nH]c4ccccc34)n2Cc2ccc(F)cc2)n(C)c1=O 1222968 JECHUICOSJLLEQ-UHFFFAOYSA-N 477.521 2.755 0 40 JFAB Cc1cc(Cl)c2c(c1)[C@@]1(N[C@@H](CCC(=O)O)[C@H]3C(=O)N([C@H](C)c4ccccc4)C(=O)[C@H]31)C(=O)N2 2129800 HWJONCYPAWENCD-ROIIBWEZSA-N 481.936 2.995 0 40 JFAB biogenic O=C(COC(=O)CNS(=O)(=O)c1c(Cl)cccc1Cl)Nc1cccnc1Cl 3279332 SDOSBNRTRSQAPT-UHFFFAOYSA-N 452.703 2.502 0 40 JFAB CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccccc1OC(F)F 3394497 KZWMXMHFABONRP-SFHVURJKSA-N 456.467 2.773 0 40 JFAB CCS(=O)(=O)Nc1cccc(C(=O)C[C@@]2(O)C(=O)Nc3ccc(Br)cc32)c1 6155176 MPFZHVAMDLETOS-SFHVURJKSA-N 453.314 2.623 0 40 JFAB CCC[C@]1(C(=O)OC)N[C@H](c2ccc(OC)c(OC)c2)[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]21 8036072 FRBXZKHVONDOQG-SRCYTUNASA-N 496.516 2.595 0 40 JFAB CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccc(OC)cc1 8400815 KEYHWSKCGVFMHE-UHFFFAOYSA-N 485.566 2.985 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(C)c3C)c(=O)n2[C@H]1c1cccc(OC)c1 8451781 FDNBMNUTXVRHFM-IMEWXKHHSA-N 465.575 2.762 0 40 JFAB Cn1c(=O)c2c(ncn2CCN[C@H](c2ccccc2)c2ccc(Br)cc2)n(C)c1=O 8667321 SGLWLMJSJXFJPV-GOSISDBHSA-N 468.355 2.575 0 40 JFAB CCc1ccccc1NC(=O)CN(C)C(=O)CN1C(=O)N[C@@](CC)(c2ccc(F)cc2)C1=O 8987061 GJXZEWYFFIFAJV-DEOSSOPVSA-N 454.502 2.642 0 40 JFAB CCOC(=O)c1c(NC(=O)COC(=O)CN2C(=O)NC(CC)(CC)C2=O)sc2c1CC[C@H](C)C2 9126341 HSLUEZGFFORTOF-ZDUSSCGKSA-N 493.582 2.642 0 40 JFAB Cc1cccc(N(CC(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)S(C)(=O)=O)c1C 9252349 QFGJEQWTEKBRHW-GOSISDBHSA-N 459.568 2.617 0 40 JFAB CCn1cnc2c1c(=O)n(CC(=O)N[C@@H]1CCSc3ccccc31)c(=O)n2Cc1ccccc1 9315124 XNIKPUXZCATCOE-LJQANCHMSA-N 475.574 2.781 0 40 JFAB COc1cccc(N2CCN(C(=O)CN3C(=O)N[C@@](C)(c4ccc5ccccc5c4)C3=O)CC2)c1 9469037 FKPPLKWOEVXWOX-MHZLTWQESA-N 472.545 2.964 0 40 JFAB O=C(CNc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1)N1CCc2ccccc21 9637571 CQMLOABJKFRTEF-UHFFFAOYSA-N 484.622 2.699 0 40 JFAB Cn1c(=O)c2c(nc3n2CC(c2ccc(F)cc2)=NN3Cc2cccc(Cl)c2)n(C)c1=O 9707551 QZBMGGDMNHRSMJ-UHFFFAOYSA-N 452.877 2.651 0 40 JFAB Cc1cc(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)Nc2cccc(F)c2)ccc1F 9748459 FZJYNOGQVHJXTQ-GOSISDBHSA-N 465.522 2.961 0 40 JFAB CN(Cc1ccccc1N1CCOCC1)C(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1 9789124 VTKLGVZGIWPOLN-UHFFFAOYSA-N 469.563 2.867 0 40 JFAB COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)c3cc(-c4ccc(Cl)cc4)n[nH]3)CC2)c1 10082419 BRKHZVBSEOQCAX-UHFFFAOYSA-N 490.969 2.894 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cc2cnn(C(C)C)c2nc1C 10414545 IMHCTXGQLITPNZ-UHFFFAOYSA-N 473.555 2.602 0 40 JFAB COc1ccc(Br)cc1S(=O)(=O)Nc1cccc(-n2nnnc2SC)c1 12526119 MJWYGCDAKZLUEJ-UHFFFAOYSA-N 456.347 2.956 0 40 JFAB COc1ccc(-n2c(C)nnc2SCC(=O)NCc2ccccc2CN2CCOCC2)cc1 12635304 FKEYBZCALRITLS-UHFFFAOYSA-N 467.595 2.825 0 40 JFAB CCOC(=O)CN(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCC1)c1ccccc1C 13506871 SKBXZCYLDNDZOW-HSZRJFAPSA-N 469.538 2.510 0 40 JFAB CCCCN1C(=O)[C@@H]2[C@H](CCSC)N[C@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O 16024631 YUKOQZBTSJQSDD-QOIOWGMHSA-N 466.401 2.723 0 40 JFAB CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@@H](C)N(C)Cc2nc(=O)c3ccccc3[nH]2)ccc1C 16555348 XHOLSEPGSMFGGK-QGZVFWFLSA-N 485.610 2.721 0 40 JFAB COc1ccc(C[C@@H](NCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)c2ccc(OC)cc2)cc1 16694965 PKFQKEJHDGVLBI-RUZDIDTESA-N 497.617 2.584 0 40 JFAB O=C(OCCN1CCN(CCOC(=O)c2cccc(F)c2F)CC1)c1cccc(F)c1F 20506484 MYPLBAJZWIGGLO-UHFFFAOYSA-N 454.420 2.874 0 40 JFAB COc1ccc(C)c(S(=O)(=O)N2CCC[C@H]2C(=O)N2CCN(c3ccc(F)cc3)CC2)c1 22230080 NUOJOIHWJPTPDO-NRFANRHFSA-N 461.559 2.645 0 40 JFAB CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)OCCOc2ccc(Cl)cc2)c1 24781585 ZSSVTJLDZMQGMY-UHFFFAOYSA-N 468.959 2.663 0 40 JFAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2[C@@H]2NC(=O)[C@@H]([C@@H]3SC(=O)NC3=O)S2)cc1 32598195 CLOVYWLAWYKJIL-NYUBLWNDSA-N 468.560 2.713 0 40 JFAB C[C@H](OC(=O)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1)C(=O)Nc1ccc(Cl)cc1 32946871 DWCRZGBITMFPDC-KSSFIOAISA-N 466.943 2.981 0 40 JFAB O=C1C[C@H](c2cccc(Cl)c2)Cc2c1cnc1nc(NCCN3CCOCC3)[nH]c(=O)c21 38829511 JTIONIYMNBQTNC-OAHLLOKOSA-N 453.930 2.628 0 40 JFAB CCCCCn1c(CN2CCN(c3cc(Cl)ccc3C)CC2)nc2c1c(=O)[nH]c(=O)n2C 57392149 VGUQRMAVQQWYIG-UHFFFAOYSA-N 458.994 2.898 0 40 JFAB CC[C@H]1CCCCN1C(=O)CCNC(=O)[C@@H](CC(C)C)NS(=O)(=O)c1ccc(C)cc1 58266694 UBNFOGKUTVENKS-PZJWPPBQSA-N 451.633 2.985 0 40 JFAB COC(=O)C1=C(CN2CCC(NC(=O)OC(C)(C)C)CC2)NC(=O)N[C@H]1c1ccc(F)cc1 67204808 JDQNINNGOYHQEU-IBGZPJMESA-N 462.522 2.596 0 40 JFAB O=C1CO[C@H](c2ccc(NS(=O)(=O)c3ccccc3)cc2)[C@@H](CO)N1Cc1ccccc1 72321082 ITVVEDZFDFDMFG-ISKFKSNPSA-N 452.532 2.948 0 40 JFAB biogenic,in-vitro COc1ccc(CN(C)C(=O)[C@H]2CCCN(S(=O)(=O)c3cc(F)ccc3OC)C2)cc1 222622739 JVIUEHIZIVQFAJ-KRWDZBQOSA-N 450.532 2.902 0 40 JFAB C[C@H](C(=O)NCc1ccccc1Cl)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(C)(=O)=O 222817123 SKVWMIHJJKHJGS-OAHLLOKOSA-N 486.421 2.918 0 40 JFAB CCC(=O)N1CCc2cc(S(=O)(=O)N(C)Cc3nc(-c4ccc(OC)cc4)no3)ccc21 223024976 HKUZREPJPUBNHN-UHFFFAOYSA-N 456.524 2.865 0 40 JFAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 223458867 GHGLKOGZCWBEFX-QIJUGHKUSA-N 469.582 2.670 0 40 JFAB COc1ccc(N(CCCC(=O)NCCOCc2ccccc2)S(C)(=O)=O)c(OC)c1 224710706 QQEHMMRNDZBELI-UHFFFAOYSA-N 450.557 2.583 0 40 JFAB FC(F)(F)c1cc(N2Cc3ccccc3C2)nc(NC(=S)NCCN2CCOCC2)n1 225905712 ZEWJUMMSCBDPMY-UHFFFAOYSA-N 452.506 2.634 0 40 JFAB CCOCC(=O)N1CCC[C@@](COc2cccc(Cl)c2)(CC(=O)N2CCN(C)CC2)C1 257237250 HFTJUFCHUNSOPU-HSZRJFAPSA-N 451.995 2.528 0 40 JFAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCC(C(N)=O)CC1)c1ccc(Cl)cc1 408559400 VLUDDXWQHXPWJF-UHFFFAOYSA-N 479.986 2.576 0 40 JFAB Cc1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3ccc(Cl)c(Cl)c3)CC2=O)cc1 408658282 QNAWHOQHSRDHBZ-AWEZNQCLSA-N 464.305 2.977 0 40 JFAB Cc1c(Br)ccc(NC(=O)COC(=O)CCN2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)c1C 408671267 YYOHRTHDUWLTKK-FEBSWUBLSA-N 477.355 2.969 0 40 JFAB C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nnc(Nc3ccccc3)s2)C1=O 3486925 WVUPYZZLPGADSM-FQEVSTJZSA-N 454.537 2.872 0 40 JFAB COc1ccc(OC)c(NC(=O)C2=C(C)NC(=O)N[C@@H]2c2cc(OC)c(OC)c(OC)c2)c1 6461681 ICWKBPHBQKOSHA-HXUWFJFHSA-N 457.483 2.996 0 40 JFAB CSCC[C@@H](CO)NC(=O)COc1cc2c(c3oc(=O)c4c(c13)CCC4)CCC(C)(C)O2 8765050 IZHLEOGUQQYZBH-AWEZNQCLSA-N 461.580 2.994 0 40 JFAB biogenic Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CC(=O)Nc1c(C)nn(-c2ccccc2)c1C 8940024 NAOXNDZAENNGGD-OAQYLSRUSA-N 484.626 2.733 0 40 JFAB CC(C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)NCc1ccncc1 9409687 ZTULAQBVHFGLQM-YCRNBWNJSA-N 452.580 2.887 0 40 JFAB COCCNC(=O)c1c(NC(=O)c2nn(-c3ccc(F)cc3)ccc2=O)sc2c1CCCC2 9410076 OSYBUWJZVMRZRC-UHFFFAOYSA-N 470.526 2.940 0 40 JFAB O=C(c1cccc(-n2cccc2)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9470783 OEUSFQNTGWSJOT-UHFFFAOYSA-N 467.547 2.785 0 40 JFAB CN(Cc1ccc(Cl)cc1)C(=O)COC(=O)[C@]12CCC(=O)N1c1ccccc1C(=O)N2C1CC1 9501751 DUYIQOQZKMHHBX-VWLOTQADSA-N 481.936 2.983 0 40 JFAB CS(=O)(=O)c1ccc2nc(NC(=O)c3cccn(OCc4ccc(F)cc4)c3=O)sc2c1 9599674 VQYBYCGENHUFGA-UHFFFAOYSA-N 473.507 2.882 0 40 JFAB CN(Cc1ccccc1F)C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 9672128 IJRUBZBPIJPDTA-UHFFFAOYSA-N 461.559 2.719 0 40 JFAB COCCn1c(C)cc(C(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCCCO4)C2=O)c1C 9691412 IWYLWCANUZSNJZ-DEOSSOPVSA-N 455.511 2.563 0 40 JFAB COc1ccccc1CNC(=O)C(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1cc(C)ccc1C 9749379 FNPOZGFAHZSQOJ-NRFANRHFSA-N 487.622 2.678 0 40 JFAB C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N(C)Cc1ccccc1N1CCOCC1 9875644 CIIPEGBYLNPSAK-HXUWFJFHSA-N 486.638 2.767 0 40 JFAB O=CN1CCN(C(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccccc2)CC1 10283839 OTKPZPDJJMXJCV-UHFFFAOYSA-N 463.559 2.996 0 40 JFAB O=C(CCc1ccccc1)Nc1ccc(S(=O)(=O)N2CCN(c3cnccn3)CC2)cc1 11964226 IYUSEYCVIIMNPU-UHFFFAOYSA-N 451.552 2.559 0 40 JFAB O=C1CC(=O)Nc2cc(S(=O)(=O)Nc3ccc4nc(N5CCCC5)sc4c3)ccc2N1 12507933 HVOWVFVKSMETHV-UHFFFAOYSA-N 457.537 2.978 0 40 JFAB C[C@H](OC(=O)[C@H]1CC(=O)N(C2CCCC2)C1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 12847366 NVVGLRWQSGYDMB-ROUUACIJSA-N 491.610 2.523 0 40 JFAB C[C@@H]1CCC[C@@H](NC(=O)CN2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)[C@@H]1C 13056998 SRAOSMPBFFMRKS-GPMSIDNRSA-N 472.449 2.696 0 40 JFAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N(C)C(C)C)cc2)C1=O 14159202 VKRKCFHIFRAHIA-QHCPKHFHSA-N 472.567 2.511 0 40 JFAB CC(C)CCNc1nc(C(=O)OCc2cccc(S(=O)(=O)N3CCOCC3)c2)cs1 14167787 ZFDJXFZGJNIWBL-UHFFFAOYSA-N 453.586 2.979 0 40 JFAB CCn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)Nc1ccccc1O 15019836 RGYVQQKMKJNZPV-UHFFFAOYSA-N 461.569 2.701 0 40 JFAB Cc1ccccc1CNC(=O)C(=O)NCC[C@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1C 16689743 RAFHHWWVYRVRHP-OAQYLSRUSA-N 475.586 2.808 0 40 JFAB CN(C)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)cc1 17908845 NLTLAEMJEWOAOS-UHFFFAOYSA-N 457.474 2.798 0 40 JFAB CCn1c(SCC(=O)N[C@H](C)c2cc(OC)ccc2OC)nc2cc(S(N)(=O)=O)ccc21 19110113 BWKAPBYZFGFKNA-CYBMUJFWSA-N 478.596 2.690 0 40 JFAB O=C(NCCN1CCOCC1)c1cn(Cc2cccc(F)c2)nc1OCc1cccc(F)c1 22765364 WAAFAZZKBYKGFV-UHFFFAOYSA-N 456.493 2.851 0 40 JFAB Cc1ccc(N(CC(=O)NCCCN2CCN(C)CC2)S(=O)(=O)c2ccccc2)cc1Cl 22935199 MPELGJSKJLMSOQ-UHFFFAOYSA-N 479.046 2.597 0 40 JFAB O=C(CSc1nnc(N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)s1)Nc1ccccc1 23141600 CSYOJGWXUZROAX-UHFFFAOYSA-N 483.575 2.960 0 40 JFAB COCCNC(=O)CSc1nnc(N2CCN(C(=O)c3cccc4ccccc34)CC2)s1 23141918 BDNZCMDOPPGURS-UHFFFAOYSA-N 471.608 2.508 0 40 JFAB O=C(NCCN1CCCCC1)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 26113841 ZAQODTWNGFGVLM-NRFANRHFSA-N 463.987 2.898 0 40 JFAB CCCn1nc(C(=O)NCc2ccccc2CS(=O)(=O)NC(C)C)c2ccccc2c1=O 26203808 WHIMCCDZKGEWBA-UHFFFAOYSA-N 456.568 2.564 0 40 JFAB O=C(O)[C@H](c1c[nH]c2ccc(CO)cc12)N1CCN(CCNc2cc(=O)oc3ccccc23)CC1 31810008 SBPJCNUDZBXGCM-VWLOTQADSA-N 476.533 2.622 0 40 JFAB CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1 32796855 YBHHJERRKUOICN-ZDUSSCGKSA-N 468.897 2.707 0 40 JFAB Cc1ccc(-c2ccc3nn(CC(=O)N4CCN(c5ccc(F)cc5)CC4)c(=O)n3n2)cc1C 33309459 IRIPMSCKDBOYKS-UHFFFAOYSA-N 460.513 2.663 0 40 JFAB O=C(CNC(=O)N1CCN(c2ccc(F)cc2)CC1)Nc1nnc(Cc2ccccc2)s1 44903410 YMWUSDDHGRLUPS-UHFFFAOYSA-N 454.531 2.738 0 40 JFAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccc(F)cc3)CC1)n2Cc1ccccc1Cl 56952742 XCRPIEBZENAKEY-UHFFFAOYSA-N 482.947 2.586 0 40 JFAB COc1cccc(N2CCN(S(=O)(=O)c3ccsc3C(=O)n3nc(C)cc3C)CC2)c1 62591967 ZGTBUCBNSKKQLP-UHFFFAOYSA-N 460.581 2.769 0 40 JFAB COc1ccccc1N1CCN(C[C@@H](CC(=O)Nc2cccc(NC(C)=O)c2)C(=O)O)CC1 71285627 UFMVHDFXLZGNQX-GOSISDBHSA-N 454.527 2.505 0 40 JFAB O=C(CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1)NCCc1c[nH]c2ccccc12 100920265 XSNTVONXBCPHDQ-BGYRXZFFSA-N 496.633 2.728 0 40 JFAB O=C(N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=S)n2Cc1ccccn1)c1ccc(F)cc1 101343833 ZCWIVGMQGXHNOI-IBGZPJMESA-N 479.415 2.628 0 40 JFAB C[C@H](SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C(=O)C1C(=O)N(C)C(=O)N(C)C1=O 102386438 VEYHPZKFEAXDJC-NSHDSACASA-N 484.559 2.509 0 40 JFAB CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)cc1 103259562 YTACXLCHWSYQKR-IECBHUPTSA-N 487.622 2.807 0 40 JFAB COc1ccc(C(=O)N[C@@H](CO)c2nnc(SCC(=O)Nc3c(C)cccc3C)n2C)cc1 108141344 XTBZPEKGUGMCNP-SFHVURJKSA-N 469.567 2.635 0 40 JFAB Cc1n[nH]c(SCCNC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2C)n1 222797170 XAXIINKJTSZZDK-UHFFFAOYSA-N 461.569 2.510 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O 223653515 APKYVXWUVLSBOX-LJQANCHMSA-N 475.611 2.713 0 40 JFAB CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 225438939 ZNSWQSZSMCVMJA-NRFANRHFSA-N 489.638 2.837 0 40 JFAB COc1cccc(N(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 225483406 FKEYJQRAPAAGNT-IBGZPJMESA-N 475.611 2.712 0 40 JFAB Cc1cc(N2CCC(O)(CN(C)C(=O)c3ccc(OCCCN)cc3)CC2)c2cnccc2n1 257202761 ANHOSOCVIDCSOE-UHFFFAOYSA-N 463.582 2.769 0 40 JFAB O=C(O)CN1C(=O)N/C(=C/c2ccc(OCc3ccccc3F)c(I)c2)C1=O 408594625 ULANWNYIJTVKGK-OVCLIPMQSA-N 496.232 2.987 0 40 JFAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3C)C2)cc1 408650135 AQLJAVLWFGAOSK-LJQANCHMSA-N 495.532 2.627 0 40 JFAB O=C(CN1C(=O)S/C(=C/c2ccc(OCC(=O)N3CCOCC3)cc2)C1=O)c1ccccc1 409225344 OMJBDSFYNPZKPK-KGENOOAVSA-N 466.515 2.843 0 40 JFAB COc1ccc(OC)c(S(=O)(=O)N(CC(=O)Nc2ccc(C(N)=O)cc2)Cc2ccccc2)c1 409378376 OYDXDBGXUOVPJV-UHFFFAOYSA-N 483.546 2.632 0 40 JFAB Cc1ccc(N2CCC(O)(CN3CCOC[C@@](O)(COc4ccc(F)c(F)c4)C3)CC2)cc1 585284557 YHBWNAJOEWLFAL-RUZDIDTESA-N 462.537 2.747 0 40 JFAB Cc1ncc(C(=O)N2CCO[C@]3(CCCCc4ccccc4OCCN(C)C3=O)C2)c(C)n1 643555608 CFFZNOVSXNLINB-RUZDIDTESA-N 452.555 2.568 0 40 JFAB CC(=O)N1CCCN(C)CCN(C(=O)COCc2nc3ccccc3n2C)Cc2ccccc21 643557772 YBWNPMDSJCHPFR-UHFFFAOYSA-N 463.582 2.807 0 40 JFAB CNC(=O)C12CCCCN(C(=O)c3cccc(OC)n3)CCOc3ccccc3C(=O)N(CC1)CC2 643574244 LAZSBXCTXQGLEE-UHFFFAOYSA-N 494.592 2.764 0 40 JFAB Cc1ccccc1NC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(F)cc1 798889 RKSURYPPMUTYHG-UHFFFAOYSA-N 467.526 2.660 0 40 JFAB CCOC(=O)Cn1nnnc1CN(CCc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O 925863 GOIGNZJESFAPOI-UHFFFAOYSA-N 460.538 2.631 0 40 JFAB COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)cc1 3265111 DNZPTDPQRLPJJO-UHFFFAOYSA-N 495.623 2.834 0 40 JFAB CC(C)n1nccc1NC(=O)COC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12 8746922 CVEHXWMZKNVQDX-UHFFFAOYSA-N 459.528 2.741 0 40 JFAB CCN(C(=O)Cn1cnc2cc(-c3ccc(Cl)cc3)sc2c1=O)[C@H]1CCS(=O)(=O)C1 9003963 DAXTUOYEZAOJBX-HNNXBMFYSA-N 465.984 2.814 0 40 JFAB COc1cc(C(=O)NC(=S)Nc2ccc(N3CCN(C(C)=O)CC3)cc2)cc(OC)c1OC 9075965 OLKBTLGQODIUHR-UHFFFAOYSA-N 472.567 2.508 0 40 JFAB Cc1ccc(-c2csc(NC(=O)COC(=O)CNS(=O)(=O)c3cccc(F)c3)n2)cc1 9318159 OKKROSDNWXALFQ-UHFFFAOYSA-N 463.512 2.718 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)Nc2cc3c(cc2Cl)OCCO3)cc1 9455841 SGLVFSYPIMZUGU-UHFFFAOYSA-N 460.961 2.943 0 40 JFAB CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)/C=C/c1cc(Br)ccc1OC)n2C 9516488 CLPHTWLKUIVTTC-RMKNXTFCSA-N 491.342 2.751 0 40 JFAB Cc1cc(C(=O)COC(=O)CCNC2=NS(=O)(=O)c3ccccc32)c(C)n1Cc1ccco1 9633468 DCAMRQWNDWGGKI-UHFFFAOYSA-N 469.519 2.601 0 40 JFAB CCOC(=O)C1CCN(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2C)C3=O)CC1 11226198 RTMJEJGQRWXJSV-UHFFFAOYSA-N 478.501 2.754 0 40 JFAB CCCCN1C(=O)c2ccc(C(=O)N3CCC(NS(=O)(=O)c4cccs4)CC3)cc2C1=O 11449700 OGSHFHLIVUNUAP-UHFFFAOYSA-N 475.592 2.727 0 40 JFAB COCCN(C(=O)CSc1nc(-c2ccccc2)c2c(C)cc(C)nn12)[C@H]1CCS(=O)(=O)C1 12531769 TVCVIIRFQIIQKV-IBGZPJMESA-N 488.635 2.767 0 40 JFAB CC(=O)c1ccc(N2C(=O)C[C@H](N3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)C2=O)cc1 12532554 BDAVKHSROGEUJT-DEOSSOPVSA-N 491.569 2.681 0 40 JFAB Cc1ccc2c(COC(=O)[C@@H](NS(=O)(=O)c3ccc4c(c3)OCCO4)C(C)C)cc(=O)oc2c1 12566737 HQQJAGRRQRCYLL-QHCPKHFHSA-N 487.530 2.919 0 40 JFAB O=C(N[C@@H]1CCSc2ccc(F)cc21)c1cc(S(=O)(=O)N2CCOCC2)ccc1F 12913103 ZAHJQJZZSDCYBS-GOSISDBHSA-N 454.520 2.953 0 40 JFAB C[C@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(NC(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1 13112179 FCGFHBGLTVUDMJ-ALFLXDJESA-N 473.595 2.918 0 40 JFAB COc1ccccc1C[C@@]1(C)NC(=O)N(CC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)C1=O 13119710 XSUOQDUDONKECA-RUZDIDTESA-N 499.589 2.606 0 40 JFAB O=C1CN(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)c2ccccc2N1 13858161 CICFFDXCWYPCLS-UHFFFAOYSA-N 497.504 2.778 0 40 JFAB Cc1ccc(NC(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)cc1S(=O)(=O)N1CCCCC1 13988289 RROWCPDRZSFBRF-RUZDIDTESA-N 496.589 2.502 0 40 JFAB O=C(Cc1cc(Cl)c2c(c1)OCCCO2)N1CCN(S(=O)(=O)c2cccs2)CC1 16706992 RLWYTCOLZBMNGT-UHFFFAOYSA-N 456.973 2.638 0 40 JFAB COC(=O)[C@H](C(=O)C(=O)N[C@@H]1Nc2ccc(C)cc2S1)c1nc2ccc(Cl)cc2nc1O 17216035 VIXLQFGANPCWNB-BTYIYWSLSA-N 472.910 2.741 0 40 JFAB O=C(NCc1ccccc1CS(=O)(=O)N1CCOCC1)c1cccc(Br)c1 17591273 DRBROIARKPBROD-UHFFFAOYSA-N 453.358 2.541 0 40 JFAB COc1ccc2[nH]c(=O)c(CN(C(=S)NCCCN3CCOCC3)C3CCCC3)cc2c1 19824959 LVDQNYGZRJWNJT-UHFFFAOYSA-N 458.628 2.878 0 40 JFAB COc1ccc(-c2coc3c4c(ccc3c2=O)OCN(CCN2CCOCC2)C4)cc1OC 20649787 NPQVVMZZVFMWDW-UHFFFAOYSA-N 452.507 2.961 0 40 JFAB biogenic Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCN(C)CC2)c2cc(C)cc(C)c2)cc1 22829507 LIRLZZCIPUOUQT-UHFFFAOYSA-N 472.655 2.561 0 40 JFAB COc1ccc(OCC(=O)NCCN2C(=O)S/C(=C/c3ccc4c(c3)OCO4)C2=O)cc1 39478222 JOGIAXGXCAFKQE-YBFXNURJSA-N 456.476 2.655 0 40 JFAB CCOC(=O)c1ccc(NC(=O)c2ccc(CS(=O)(=O)N3CCOCC3)cc2)c(Cl)c1 44949176 QKFOTKBZWHTAQP-UHFFFAOYSA-N 466.943 2.931 0 40 JFAB O=S(=O)(NC1CCCC1)c1ccc(S(=O)(=O)N2CCCN(Cc3ccccc3)C2)cc1 57698601 VNUPNLHCYRJBBT-UHFFFAOYSA-N 463.625 2.762 0 40 JFAB CCOc1ccc(NC(=O)CN2CCN(c3ccccc3)CC2)cc1S(=O)(=O)N1CCCC1 58176706 SVYQZYBSZXXYKI-UHFFFAOYSA-N 472.611 2.631 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O 222392159 RFSSZABUZAUCEM-LJQANCHMSA-N 475.611 2.713 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 222415828 UZDFBVNCGIANDB-MRXNPFEDSA-N 482.002 2.586 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O 223175777 ICDXVLQRFCVZBZ-NRFANRHFSA-N 494.013 2.862 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NCCCc1cccc(C)c1 223283362 VBHPFTFPZJDEGI-UHFFFAOYSA-N 460.596 2.706 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 223430807 QEUQOMRVBPNHKF-QFIPXVFZSA-N 475.611 2.631 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 223824646 WSZUKUNQXACUJE-SFHVURJKSA-N 463.575 2.925 0 40 JFAB CC[C@@H](NS(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1)c1ccc(S(C)(=O)=O)cc1 224824125 YHYWBIOXAYCMMZ-MRXNPFEDSA-N 480.593 2.624 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 224987474 IXFKVEPVOLYSDW-LJQANCHMSA-N 475.611 2.713 0 40 JFAB CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 225270620 FOHBVMNFTNWPCX-QFIPXVFZSA-N 492.617 2.772 0 40 JFAB Cc1cc(Nc2cc(N3CCN(C)CC3)nc(C[C@@H]3CCCN(C(=O)C4CC4)CC3)n2)[nH]n1 257246244 ITGVFPPICMOXLX-GOSISDBHSA-N 452.607 2.585 0 40 JFAB COCCn1cnc2cc(C(=O)N(C)C[C@@]3(O)CCN(c4cc(C)nc5ccncc45)C3)ccc21 257274152 NJTSLKBBMPQEDM-SANMLTNESA-N 474.565 2.648 0 40 JFAB O=C(c1ccc(-n2cccn2)nc1)N1CCN(Cc2ccccc2)C[C@@H](Cc2cnccn2)C1 257297053 RFOXNNZNHOGHEB-JOCHJYFZSA-N 453.550 2.874 0 40 JFAB CC(=O)N[C@H]1C[C@@H](C(=O)N(C)C)N(C(=O)CCCNc2ncnc3ccccc23)[C@H]1c1ccccc1 257319495 VSVDAFVYRYAZIN-LSQMVHIFSA-N 488.592 2.757 0 40 JFAB CCOc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NC[C@H]4CCCO4)CC3=O)cc2)cc1 408580562 RGRJCZOQCVWXML-WZONZLPQSA-N 481.549 2.751 0 40 JFAB Cn1c(=O)n(C)c2cc(NC(=O)CN(c3cc(Cl)cc(Cl)c3)S(C)(=O)=O)ccc21 408622127 AXLVCTPGWLJOTM-UHFFFAOYSA-N 457.339 2.589 0 40 JFAB Cc1cc(O[C@H](C)C(=O)Nc2cccc(C(=O)N3CCNC(=O)C3)c2)c2c(C)c(C)c(=O)oc2c1 1565524631 PRCHOCQTHDZDIU-QGZVFWFLSA-N 477.517 2.696 0 40 JFAB CC(C)c1ccc(-n2ccn(Cc3cn(C[C@@H]4CC(=O)N(Cc5ccccc5)C4)nn3)c(=O)c2=O)cc1 1889023463 CPCUQLPKMYUREM-JOCHJYFZSA-N 498.587 2.811 0 40 JFAB Cc1nn(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(C)c1I 1432181 NRKJFQVAFJKFMP-UHFFFAOYSA-N 465.295 2.541 0 40 JFAB CSCC[C@H](NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)C(=O)Nc1ccc(F)cc1 2148941 SBXGJTDRAXFXJP-GJYPPUQNSA-N 458.559 2.877 0 40 JFAB biogenic O=C(CCN1C(=O)S/C(=C\c2cccs2)C1=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 2645258 FNMJZCYEBRXTPO-SDXDJHTJSA-N 491.616 2.708 0 40 JFAB Cn1ccnc1C(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1 8705443 BDUZEMFSGBBXJU-UHFFFAOYSA-N 458.565 2.752 0 40 JFAB CCCOc1ccc(Cc2nn3c(=O)/c(=C/c4ccc(OCC)c(OC)c4)sc3nc2=O)cc1 9215665 CSUWTTYOKKMBNJ-JCMHNJIXSA-N 479.558 2.846 0 40 JFAB O=C(CSc1nnc(CN2CCCCCC2=O)n1-c1ccccn1)c1ccc2[nH]c(=O)oc2c1 9254346 MCKJOHCZMMLBHQ-UHFFFAOYSA-N 478.534 2.974 0 40 JFAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1nnnn1-c1ccc(C)cc1C)n2CCC 9441222 SYGSKLCGQFDVKU-UHFFFAOYSA-N 468.587 2.981 0 40 JFAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1CC(=O)Nc2ccccc21 9492391 YYLXRKCRHYHXAA-UHFFFAOYSA-N 454.527 2.718 0 40 JFAB O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)cc1 9529921 XVRPBLOIAFOCGA-FCHUYYIVSA-N 484.647 2.761 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)C[C@@H]3Sc4ccccc4NC3=O)CC2)cc1 9783588 ZRRUUNXQKMGHGA-FQEVSTJZSA-N 459.593 2.721 0 40 JFAB O=C(Nc1cc2c(cc1Cl)OCCO2)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1 10998127 RZGJPJBHRPZNKK-ZDUSSCGKSA-N 461.927 2.911 0 40 JFAB COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)cc1 11617409 FDZBUDCPEYERSZ-UHFFFAOYSA-N 494.570 2.880 0 40 JFAB CC(C)[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1ccc(N2CCOCC2)cn1 12562049 LSIDWUJWRCPDHO-IBGZPJMESA-N 497.415 2.622 0 40 JFAB C[C@@H](Sc1nc(C(C)(C)C)nc2c1c(=O)n(C)c(=O)n2C)C(=O)Nc1ccc(F)c(F)c1F 12787664 VGNJETGUHWUWSC-SECBINFHSA-N 481.500 2.861 0 40 JFAB CC[C@@H](C)N(C(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1N)[C@@H]1CCS(=O)(=O)C1 13041925 MCKBSFXBXCTHRP-CRAIPNDOSA-N 479.672 2.863 0 40 JFAB CC[C@H](C)N(C(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1N)[C@@H]1CCS(=O)(=O)C1 13041926 MCKBSFXBXCTHRP-MAUKXSAKSA-N 479.672 2.863 0 40 JFAB COc1ccccc1C[C@@H](NC(C)=O)C(=O)NC1CCN(C(=O)c2cccc(Cl)c2)CC1 13085307 WCNQXQOPFGEJHB-OAQYLSRUSA-N 457.958 2.817 0 40 JFAB COc1ccccc1N1CCN(C(=O)[C@H](CCSC)NC(=O)COc2ccccc2)CC1 13148437 ZMGHTXYTRIRHAR-FQEVSTJZSA-N 457.596 2.661 0 40 JFAB CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)Nc1nccs1 13623494 UXZJFMYNUPUQRE-MPGHIAIKSA-N 482.603 2.853 0 40 JFAB Cc1ccc(Cl)cc1N([C@H](C)C(=O)Nc1ccccc1C(=O)N1CCOCC1)S(C)(=O)=O 13677442 UAWYOWLYPIZIQY-MRXNPFEDSA-N 479.986 2.914 0 40 JFAB O=C(CSc1nc(CN2CCOCC2)nc2ccccc12)NC[C@H]1COc2ccccc2O1 14094273 NBAQRYOPCCERQP-KRWDZBQOSA-N 466.563 2.510 0 40 JFAB CNS(=O)(=O)c1cc(NC(=O)CSc2nc3ccccc3c(=O)n2[C@@H](C)COC)ccc1C 14200677 VWUUACGZSVZOED-HNNXBMFYSA-N 490.607 2.551 0 40 JFAB COc1ccc(N2C(=O)CN(C(=O)[C@H]3CC(=O)N(Cc4cccnc4)C3)CC23CCCC3)cc1 14882303 XKUBIGSBNVFQEH-FQEVSTJZSA-N 462.550 2.627 0 40 JFAB Cc1ccc(N(Cc2nnc(SCC(=O)Nc3nc(C)cs3)n2C)S(C)(=O)=O)cc1 15019692 GGVYHKMYVCFOBX-UHFFFAOYSA-N 466.614 2.585 0 40 JFAB O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)N1CCc2[nH]c3ccc(F)cc3c2C1 19372224 CJWRVRCHSAQUNY-UHFFFAOYSA-N 450.514 2.738 0 40 JFAB COc1c2c(cc3c1[C@H](c1c(O)n(-c4cccc(C(F)(F)F)c4)c(=O)[nH]c1=O)N(C)CC3)OCO2 20113162 ODLQDVDEFWHAOD-QGZVFWFLSA-N 491.422 2.565 0 40 JFAB biogenic COc1ccc(CCN(C(=O)c2ccoc2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1OC 21836333 OEDHAWGZZZCBIS-UHFFFAOYSA-N 490.516 2.667 0 40 JFAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)c1csc2c1CCCC2 22559593 QVRFDDOQZKGBMT-UHFFFAOYSA-N 452.554 2.681 0 40 JFAB CCCn1nc(C)c2c(C(=O)N3CCN(Cc4cnn(C)c4)CC3)cc(-c3cnn(C)c3C)nc21 22711929 IKWSNIHECAJBCV-UHFFFAOYSA-N 475.601 2.550 0 40 JFAB CC(=O)c1ccc(N2CCN(C(=O)CCn3cnc4c([nH]c5ccc(F)cc54)c3=O)CC2)cc1 23125498 QIHMQHIRPOXFRL-UHFFFAOYSA-N 461.497 2.958 0 40 JFAB COC(=O)c1cn(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c2ccccc12 23330780 NRUJCPRDGFXSGP-UHFFFAOYSA-N 465.491 2.657 0 40 JFAB CN(CC(=O)N1CCN(Cc2ccccc2)CC1)C(=O)c1ccc(Cl)c(N2CCCC2=O)c1 23819672 XRMMXSOQLFRQFR-UHFFFAOYSA-N 468.985 2.883 0 40 JFAB C[C@]1(c2ccc(F)cc2)NC(=O)N(CN2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)C1=O 23845584 SVJMMMJSWSNJIZ-XMMPIXPASA-N 468.485 2.630 0 40 JFAB O=C(CN1CCC[C@H]1C(=O)NCc1ccco1)Nc1ccccc1I 31557652 PESUWKYXVZSBNG-INIZCTEOSA-N 453.280 2.604 0 40 JFAB CC(=O)c1ccc(S(=O)(=O)N2CCN(S(=O)(=O)C3=Cc4ccccc4CC3)CC2)cc1 32679013 HBQWDMOIZJJHLT-UHFFFAOYSA-N 460.577 2.513 0 40 JFAB COc1ccc(S(=O)(=O)c2c(C)cc(C)n(CC(=O)NCc3ccccc3)c2=O)cc1OC 35396816 TXZLRWXNCIIXOI-UHFFFAOYSA-N 470.547 2.632 0 40 JFAB O=C(O)Cn1cc([C@H](C(=O)O)N2CCN(Cc3cccnc3)CC2)c2ccc(Br)cc21 36365181 MUMJZETWWYXZQU-OAQYLSRUSA-N 487.354 2.827 0 40 JFAB O=C(N[C@H](C(=O)N[C@@H]1CCS(=O)(=O)C1)c1ccccc1)C(c1ccccc1)c1ccccc1 36594892 XBHJAGGDOQYVSX-VWNXMTODSA-N 462.571 2.979 0 40 JFAB C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)NCC[C@@](O)(c2nccn2C)C(F)(F)F)cc1 48312498 YKHGJHHMFAIDPP-MGPUTAFESA-N 488.532 2.553 0 40 JFAB COc1cccc(NC(=O)Cn2nc(N3CCN(c4cccc(Cl)c4)CC3)ccc2=O)c1 49549990 JCSPPPBLQUEJEC-UHFFFAOYSA-N 453.930 2.871 0 40 JFAB COC(=O)CNC(=O)c1ccc(NC(=O)[C@]23CCC(=O)N2c2cc(Cl)ccc2S3)cc1 58061379 NQTDFUGWAMJDNH-OAQYLSRUSA-N 459.911 2.810 0 40 JFAB CN(C)CCn1cc(NC(=O)C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cn1 58105974 KZHJXYDKGICRLL-UHFFFAOYSA-N 473.521 2.503 0 40 JFAB CC(C)NS(=O)(=O)c1ccc(C(=O)N[C@@H](CN(C)C2CCN(C)CC2)c2ccccc2)cc1 58162876 ABQZMWMOOBJMDC-DEOSSOPVSA-N 472.655 2.870 0 40 JFAB CCOC(=O)Cn1/c(=N/C(=O)c2ccc(N(CC)CC)cc2)sc2cc(S(N)(=O)=O)ccc21 100877673 XBPGVRUHOZPBDU-GYHWCHFESA-N 490.607 2.501 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 223210387 HKRATBJLHWPXLI-SFHVURJKSA-N 469.966 2.799 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 223518212 HLQAHCNIKCZZKQ-INIZCTEOSA-N 451.976 2.659 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 223518417 IOKONLAQUPCFIC-MRXNPFEDSA-N 451.976 2.659 0 40 JFAB COc1cc(N(CC(=O)NCCOc2cc(C)ccc2C)S(C)(=O)=O)c(OC)cc1Cl 224033121 RBGYLRANCWXTPI-UHFFFAOYSA-N 470.975 2.935 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 224680505 GYSONTQGUIPCHE-IBGZPJMESA-N 475.611 2.713 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C 224870147 ZDEYJTFJFXGMNM-QGZVFWFLSA-N 496.580 2.521 0 40 JFAB CC(C)n1c(=O)sc2cc(S(=O)(=O)NCc3ccccc3CN3CCOCC3)ccc21 225718677 UGPVUYRWJBVGFN-UHFFFAOYSA-N 461.609 2.955 0 40 JFAB CC1(C)NC(=O)N(CCOc2ccc(CN3CCC(O)(COc4ccc(F)cc4)CC3)cc2)C1=O 257238095 HJOHCSDYLLPHKD-UHFFFAOYSA-N 485.556 2.941 0 40 JFAB O=C(NCCCN1CCOCC1)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1 408582310 WJTBIHFCZIQTAN-SFHVURJKSA-N 484.984 2.784 0 40 JFAB COc1ccc(C)cc1S(=O)(=O)N(CCc1ccccc1)CC(=O)Nc1ccc(C(N)=O)cc1 408624375 SYQGRPRFGZMOPP-UHFFFAOYSA-N 481.574 2.975 0 40 JFAB COc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)NC[C@H]1CCCO1)Cc1ccccc1 408636136 LPDDAWWNWIBADK-GOSISDBHSA-N 452.960 2.835 0 40 JFAB C[C@H](NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(C(N)=O)cc2)cc1)c1ccccc1 409143515 HAGTVFYBRSVYFL-INIZCTEOSA-N 453.520 2.843 0 40 JFAB C[C@H](NCC1(c2ccc(Br)cc2)CCOCC1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 507843823 ZUDUEMBKKDBVEU-HNNXBMFYSA-N 496.427 2.762 0 40 JFAB O=C(c1ccc2n[nH]cc2c1)N1CCC[C@H](C(=O)N2CCN(c3ncnc4sccc34)CC2)C1 511354578 ZPNWCEGOSJTWDY-KRWDZBQOSA-N 475.578 2.769 0 40 JFAB CC(C)n1nccc1[C@@H]1CN(C(=O)c2ncn(C)n2)C[C@@]12CCCN(Cc1ccccc1)C2=O 1565545016 WRYRDPAPYQALSK-CPJSRVTESA-N 461.570 2.641 0 40 JFAB COCCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC1CCCC1)c1cccc(OC)c1OC 4354909 TUALTBBNKOKQIN-DEOSSOPVSA-N 495.580 2.724 0 40 JFAB Cc1nn(C)c(C)c1NC(=O)CNC(=O)c1cc(-c2ccccc2)c(N2CCOCC2)s1 8707366 VQNZATVHRZGXLZ-UHFFFAOYSA-N 453.568 2.971 0 40 JFAB CCOc1ccccc1N1C(=O)NC(=O)/C(=C(\NCCCN(C)C)Nc2ccccc2)C1=O 8777862 SEQHAMIOZKGYHU-MRCUWXFGSA-N 451.527 2.533 0 40 JFAB Cc1ccc(Cc2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)o2)c(C)c1 8922303 CCXJCIPXSMIDAU-UHFFFAOYSA-N 456.524 2.550 0 40 JFAB O=C(CN(Cc1ccc2c(c1)OCO2)C(=O)CCC(=O)Nc1ccccn1)NCCc1ccccc1 8994672 KCTVHGARNDDLRI-UHFFFAOYSA-N 488.544 2.917 0 40 JFAB CC(C)CN(C(=O)COC(=O)CSc1ccc(Br)cc1)[C@H]1CCS(=O)(=O)C1 9119735 SDAXKMHCNWEYAL-HNNXBMFYSA-N 478.430 2.756 0 40 JFAB CCOC(=O)C1=C(COC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)NC(=O)N[C@H]1C 9255015 VPCGNEVXDHEGIP-HNNXBMFYSA-N 461.478 2.610 0 40 JFAB Cn1c(=O)n(Cc2ccc(Br)cc2)c(=O)c2c1nc1n2CCN1c1ccc(F)cc1 9406701 KVFIWJIYLLNDKX-UHFFFAOYSA-N 470.302 2.998 0 40 JFAB C[C@H](c1ccccc1)N1C[C@H](C(=O)N(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)CC1=O 9469556 PUMKZFMEGIQZQG-TZIWHRDSSA-N 464.566 2.530 0 40 JFAB COc1ccc(NC(=O)c2nnn(Cc3ccc(OC)c(Br)c3)c2N)c(OC)c1 9608637 XWQJLZCZJVCWSB-UHFFFAOYSA-N 462.304 2.949 0 40 JFAB O=C(CSc1nnc(-c2cccs2)o1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 9662140 YYMQNKNWNQCLJY-UHFFFAOYSA-N 466.566 2.550 0 40 JFAB O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 9671880 QYUWTEVRXWQYIV-NRFANRHFSA-N 472.563 2.846 0 40 JFAB Cc1cc(OCC(=O)OCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)ccc1Cl 9781156 DQNDWBCHNWMLOU-UHFFFAOYSA-N 454.932 2.768 0 40 JFAB COC(=O)C1CCN(C(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(C)cc2)CC1 10541952 CCKCHUSMPPMOJH-UHFFFAOYSA-N 490.578 2.619 0 40 JFAB COc1ccccc1-n1cnn(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1=S 12515165 KRDVTYNBAQLRKS-UHFFFAOYSA-N 459.597 2.517 0 40 JFAB O=C(NCc1ccc(-n2cccn2)nc1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 12545757 HTOGLGCLRNOSDK-UHFFFAOYSA-N 494.499 2.502 0 40 JFAB O=C(C[C@@](O)(c1ccccc1)C(F)(F)F)OCC(=O)N1CCN(c2ccccc2F)CC1 12595240 AZDJKIRROFYBSE-OAQYLSRUSA-N 454.420 2.858 0 40 JFAB Cc1cccc(NC(=O)CN2CCN(C(=O)CCNC(=O)c3ccc(Cl)cc3)CC2)c1C 12783158 QYSJPAAEDUQZPY-UHFFFAOYSA-N 456.974 2.860 0 40 JFAB CCOC(=O)N1CCC(NC(=O)C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)CC1 12977686 RFJJGYYBJMXYQG-UHFFFAOYSA-N 491.532 2.843 0 40 JFAB COCCNC(=O)[C@@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1cccc(C(C)=O)c1 13508563 RIVAWSCGGDAUKV-XMMPIXPASA-N 475.505 2.764 0 40 JFAB Cn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)[C@@H](c1coc2ccccc2c1=O)OCC3 13575113 DRQJDICMVHZGEG-XMMPIXPASA-N 455.470 2.932 0 40 JFAB O=C(CCS(=O)(=O)c1ccccc1)Nc1nnc([C@@H]2CC(=O)N(c3ccccc3)C2)s1 13944629 FZMJQELLBSKWKA-OAHLLOKOSA-N 456.549 2.861 0 40 JFAB CN(C[C@H]1COc2ccccc2O1)C(=O)CSc1nnc(N2CCOCC2)n1Cc1ccccc1 14244644 QSHZBLGLRRCRPO-FQEVSTJZSA-N 495.605 2.554 0 40 JFAB O=C(Nc1ccc(N2CCCC2=O)cc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 17605208 XFTMVFLIWLKFEW-UHFFFAOYSA-N 463.943 2.740 0 40 JFAB CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2ccc(C(C)C)cc2)CC(=O)N3)CC1 19821397 MIWSIXITMKPNKL-GOSISDBHSA-N 481.553 2.737 0 40 JFAB C[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)N(c1ccccc1)S(C)(=O)=O 20488892 YKBDOQNJUJIKOK-MRXNPFEDSA-N 474.564 2.676 0 40 JFAB C[C@H]1CN(C(C)(C)CNC(=O)c2ccc(NC(=O)CSc3nccn3C)cc2)C[C@H](C)O1 23181803 XSLBRCPDKCBVSD-IRXDYDNUSA-N 459.616 2.769 0 40 JFAB CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN(Cc2c(C)nc3ccccn23)CC1 25638325 QYYQFWSLYUDUIH-QHCPKHFHSA-N 458.566 2.516 0 40 JFAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)cc1C(=O)NC(C)C 26112388 WVBPWPDHTWVUGE-MRXNPFEDSA-N 475.567 2.543 0 40 JFAB O=C(NC[C@H]1COc2ccccc2C1)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1 29952773 KEJSHURDEXTYGR-HNNXBMFYSA-N 478.530 2.638 0 40 JFAB C[C@@H](OC(=O)CCn1cnc2ccccc2c1=O)C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21 32850582 XOFRNLBXMRNQPJ-CYBMUJFWSA-N 488.422 2.722 0 40 JFAB O=C(OCc1cc(=O)n2ccsc2n1)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccccc1F 32910822 JIZVWOUUYOHCDT-LJQANCHMSA-N 499.545 2.754 0 40 JFAB COC(=O)c1ccccc1NC(=O)CSc1nnc([C@H](C)NC(=O)c2ccccc2)n1C 35074041 VYWDRDUVBQUPPJ-AWEZNQCLSA-N 453.524 2.824 0 40 JFAB COC(=O)c1ccc(NC(=O)Cn2c(C)cc(C)c(S(=O)(=O)c3ccccc3)c2=O)cc1 35396703 AIMKUDOJBHUDCD-UHFFFAOYSA-N 454.504 2.723 0 40 JFAB O=C(O)Cn1cc([C@@H](C(=O)O)N2CCN(c3ccccn3)CC2)c2cc(Br)ccc21 36366190 VYVMWSZVOMXKGN-FQEVSTJZSA-N 473.327 2.831 0 40 JFAB O=C1[C@@H]2N=NN(Cc3nc(-c4ccc5c(c4)OCO5)no3)[C@H]2C(=O)N1c1ccc(Br)cc1 38487821 BQLFTQCAGZLWGK-IAGOWNOFSA-N 497.265 2.721 0 40 JFAB Cc1ccc(-n2ccn3c(SCC(=O)Nc4ccc5c(c4)OCCO5)nnc3c2=O)cc1C 46047463 MNQXFKOIIGQZCX-UHFFFAOYSA-N 463.519 2.999 0 40 JFAB COc1ccc(CN(Cc2cc3cc(OC)ccc3[nH]c2=O)Cc2nnnn2C[C@H]2CCCO2)cc1 57607845 PEQQEULLXPMFRA-HSZRJFAPSA-N 490.564 2.913 0 40 JFAB CCOc1cc([C@@H]2NC(=O)NC(CN3CCN(c4ccccc4C)CC3)=C2C(=O)OC)ccc1O 67285783 OJNCQHUPYBDICV-DEOSSOPVSA-N 480.565 2.703 0 40 JFAB COc1cc([C@@H]2NC(=S)N[C@](O)(C(F)(F)F)[C@@H]2C(=O)c2ccccc2)cc(OC)c1O 106213804 XVWVPEYKFVDXHE-YZVOILCLSA-N 456.442 2.678 0 40 JFAB O=C(O)CCCN1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5cccs5)[C@@H]34)[C@@H]2C1=O 217631557 XEIVENHSMBTYFE-QJFKAWAZSA-N 476.601 2.836 0 40 JFAB Cc1cc(S(=O)(=O)NCc2ccccc2)ccc1OCC(=O)Nc1ccc(CC(N)=O)cc1 222777194 YEEXLLXOEUSILD-UHFFFAOYSA-N 467.547 2.519 0 40 JFAB COc1ccc(S(=O)(=O)NCCOc2ccccc2C(C)(C)C)cc1C(=O)N1CCOCC1 223694247 DXLDFKJVTQNKMH-UHFFFAOYSA-N 476.595 2.822 0 40 JFAB CS(=O)(=O)N(CC(=O)NCCc1ccc(F)cc1)c1ccc(I)cc1 223772938 ZCYQVRPCKVHYGC-UHFFFAOYSA-N 476.311 2.555 0 40 JFAB C[C@@H](C(=O)NCc1cccc(CN2CCOCC2)c1)N(c1cccc(Cl)c1)S(C)(=O)=O 224724853 GDQLVPGGFOVZTF-KRWDZBQOSA-N 466.003 2.643 0 40 JFAB COc1ccc(OC[C@@H](C)NC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1 225559863 KRZZZJLHMHRHMI-QGZVFWFLSA-N 478.567 2.596 0 40 JFAB CS(=O)(=O)c1ccc(S(=O)(=O)NC(=O)c2ccc(OCc3ccc(F)cc3)cc2)cc1 257231469 GGUNPLLSPKOSAQ-UHFFFAOYSA-N 463.508 2.927 0 40 JFAB Cc1cc(C)cc(NC(=O)COc2ccc(N3C[C@H](C(=O)NC[C@@H]4CCCO4)CC3=O)cc2)c1 408615378 PQPHPGLHNZLTHP-XXBNENTESA-N 465.550 2.969 0 40 JFAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCOCC2)c2cccc(Cl)c2C)cc1 408618480 JOPCKRTYEWDZAL-UHFFFAOYSA-N 480.030 2.991 0 40 JFAB CCOc1cc(/C=C2\SC(=O)N(C)C2=O)cc(I)c1OCC(=O)OC 408818082 MUNOITZDYKNMLX-GHXNOFRVSA-N 477.276 2.908 0 40 JFAB Cc1cc(OC[C@@]2(CC(=O)N3CCOCC3)CN(C(=O)CC[C@@H]3CCCO3)CCO2)ccc1Cl 585287560 YVNAVNFDKGATPL-NBGIEHNGSA-N 495.016 2.833 0 40 JFAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(CNC(=O)c2ccc3c(c2)OCO3)n1C 687538 BNCYENCVAWNZBT-UHFFFAOYSA-N 489.941 2.867 0 40 JFAB COc1ccccc1N1CCN(C(=O)CCn2c(=S)[nH]c3cc4c(cc3c2=O)OCO4)CC1 2975386 AJRSPEWFGGKNRX-UHFFFAOYSA-N 468.535 2.535 0 40 JFAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCCN2C(=O)c3ccccc3C2=O)cc1 3284066 LVGYBGVBBNPQPH-UHFFFAOYSA-N 494.525 2.973 0 40 JFAB CCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)N(C)C3CCN(C)CC3)cc2)cc1 3310142 LSIFWLQOCMRFKP-UHFFFAOYSA-N 475.611 2.842 0 40 JFAB CNC(=O)NC(=O)[C@@H](OC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)c1ccccc1 3558152 UDUYMQNTDPRYJX-NRFANRHFSA-N 456.458 2.739 0 40 JFAB CCOc1ccccc1-n1nnnc1SCC(=O)N[C@H](C)c1ccc(-n2cncn2)cc1 8709464 JYMGPXCZOQCQLB-OAHLLOKOSA-N 450.528 2.611 0 40 JFAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1nnc(CN3CCCC3)n1-c1ccccc1)n2C 8710138 SSURAWSAUNQIAT-UHFFFAOYSA-N 494.625 2.692 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)Cn1nnc(-c2cccs2)n1 8718657 KCDBYOBQXRUKIN-UHFFFAOYSA-N 476.584 2.614 0 40 JFAB O=C(c1ccccc1I)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 8993924 YTNFPPSTHDWJMV-UHFFFAOYSA-N 492.285 2.716 0 40 JFAB CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(CCc3ccc(F)cc3)C2)cc1 9190948 DOEGJICLUBREAD-QGZVFWFLSA-N 461.559 2.932 0 40 JFAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)N[C@H](c2ccc(F)cc2)c2nccn2C)c1 9377755 HTVNHEMIFROTRC-GOSISDBHSA-N 450.923 2.982 0 40 JFAB O=C(CNC(=O)c1cccs1)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 9468274 XMXJPGALHYYQEZ-UHFFFAOYSA-N 473.532 2.689 0 40 JFAB O=C(NCC(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccc2ccccc2c1 9579472 VQGLYHUPOKCWDU-UHFFFAOYSA-N 469.538 2.632 0 40 JFAB CCOC(=O)Cc1csc(SCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)n1 9671152 ZNNCKRSHAINYFZ-UHFFFAOYSA-N 457.599 2.538 0 40 JFAB CCN(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)[C@@H]1CCS(=O)(=O)C1 9713817 AFZFIUSQONQTEJ-QGZVFWFLSA-N 475.567 2.653 0 40 JFAB O=C1N[C@]2(CCOc3ccccc32)C(=O)N1CC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 9818391 ULVDEGDDTQBWKA-BCHFMIIMSA-N 477.517 2.741 0 40 JFAB CC(C)Nc1nnc(SCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)s1 9922215 DTOVQJIMQFDUHE-UHFFFAOYSA-N 492.048 2.764 0 40 JFAB COc1cccc(CNC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)c1 12527186 LCPJBGSBEOBJCA-UHFFFAOYSA-N 473.595 2.636 0 40 JFAB CCC(=O)N(c1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)s1)C1CC1 13109720 LHECGRIOVOKOCF-UHFFFAOYSA-N 495.652 2.959 0 40 JFAB Cc1sc2nc(SCC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)n(C)c(=O)c2c1C 13426853 QDOWCBLTOPLVPF-MRXNPFEDSA-N 470.576 2.997 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccoc3)c(=O)n2[C@H]1c1ccc(OC(F)F)cc1 13959741 IQEZCWVWSYNBFE-BXBHGGAKSA-N 460.458 2.993 0 40 JFAB O=C(CSc1ccccc1C(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1)N1CCCC1 14171511 XPBUHNQPHXVMLI-UHFFFAOYSA-N 491.610 2.687 0 40 JFAB Cn1cnc2c1c(=O)n(CC(=O)Nc1nc(-c3cccs3)c(-c3cccs3)s1)c(=O)n2C 14625055 WFSVOQZSSCQQDQ-UHFFFAOYSA-N 484.588 2.986 0 40 JFAB COc1ccc(C(=O)O[C@H](C(=O)Nc2cc(C)on2)c2ccccc2)cc1S(=O)(=O)NC1CC1 16133044 PKPIPLMMDVVUHJ-NRFANRHFSA-N 485.518 2.969 0 40 JFAB Cc1ccc(N(CC(=O)NC2CCCC2)C(=O)C[S@@](=O)CC(=O)Nc2ccc(F)cc2)cc1 19941192 ROVCMCRXEORIKI-MGBGTMOVSA-N 473.570 2.913 0 40 JFAB CCOC(=O)c1c(NC(=O)CSc2nnc(C3CC3)n2C[C@@H]2CCCO2)sc(C(N)=O)c1C 20168076 BQIRUZBXLVOSLN-ZDUSSCGKSA-N 493.611 2.711 0 40 JFAB Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1NS(C)(=O)=O 20460545 BVNLXCUTHFXWEI-UHFFFAOYSA-N 460.537 2.815 0 40 JFAB CC(=O)c1ccc(OC[C@@H](O)CN2CCN(S(=O)(=O)c3c(C)c(C)cc(C)c3C)CC2)cc1 21865919 SANALZHXOJPQAE-QHCPKHFHSA-N 474.623 2.869 0 40 JFAB Cc1ccc([C@H](CN2CCOCC2)NC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)cc1 22201096 CJXAQGHQUCWAKF-SFTDATJTSA-N 477.652 2.647 0 40 JFAB O=C(COc1ccc(Cl)cc1S(=O)(=O)N1CCOCC1)NCc1ccc(Cl)cc1 22249217 WVRGJKGEVMVBPZ-UHFFFAOYSA-N 459.351 2.710 0 40 JFAB COCCn1c(C)cc(O)c([C@H](c2cccc(F)c2)N2CCN(c3ccccn3)CC2)c1=O 22697721 CWOIGXIUHRPXCL-DEOSSOPVSA-N 452.530 2.954 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCN(Cc2csc(COc3ccc(F)cc3)n2)CC1 23936745 FEYFROGBBDTWMU-UHFFFAOYSA-N 466.560 2.973 0 40 JFAB CCOC(=O)C1CCN(C(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)CC1 24608318 OXERQNYXJFYPEV-UHFFFAOYSA-N 456.992 2.684 0 40 JFAB COc1cc(OC)c(N2C[C@@H](C(=O)OCCCn3c(=O)[nH]c4ccccc43)CC2=O)cc1Cl 26738605 RGNMKXDEEQNKCV-AWEZNQCLSA-N 473.913 2.987 0 40 JFAB CCCn1c(N2CCN(C(=O)c3ccc(F)cc3)CC2)nc2cc3c(cc2c1=O)OCCO3 28555923 MZFCTFOZLMFTDL-UHFFFAOYSA-N 452.486 2.679 0 40 JFAB CN(CC(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1)Cc1ccc(Cl)cc1Cl 31053056 RBYLRTBFWBKACI-OAQYLSRUSA-N 478.376 2.936 0 40 JFAB CC(C)n1c(=O)[nH]c2cc(C(=O)Nc3ccc(NC(=O)NC[C@H]4CCCO4)cc3)ccc2c1=O 33244521 WAGWXGHHKRLQQY-GOSISDBHSA-N 465.510 2.824 0 40 JFAB CCN1/C(=c2/s/c(=C3/C(=O)N(c4ccccc4)C(=S)N3C)n(CC)c2=O)Sc2ccccc21 33619719 GSSYTGKMMWRTJI-RSFSRFMPSA-N 494.667 2.999 0 40 JFAB CC[C@@H](C)[C@@H](NC(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)C(=O)NCc1ccco1 36585391 WQHQFQLIRYRZGW-VGOFRKELSA-N 465.554 2.959 0 40 JFAB COC(=O)c1ccc(NC(=O)Cn2cnc3c(cnn3-c3cc(Cl)ccc3C)c2=O)cc1 57428300 QAANPLLRZJPGFZ-UHFFFAOYSA-N 451.870 2.969 0 40 JFAB CC1CCN([C@@H](C)CNC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)CC1 58162438 MXHXQANVSZAUNI-HNNXBMFYSA-N 453.513 2.596 0 40 JFAB COc1cccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3cc(OC)cc(OC)c3)c2=O)c1 67694913 DXHYSCQICXJKPT-UHFFFAOYSA-N 481.530 2.938 0 40 JFAB COc1cccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3cccc(NC(C)=O)c3)c2=O)c1 67694946 PXXNVXGVTANDGN-UHFFFAOYSA-N 478.530 2.879 0 40 JFAB O=C(C[C@H](CN1CCN(C/C=C/c2ccccc2)CC1)C(=O)O)Nc1ccc2c(c1)OCO2 72405695 HQQASIWSEZGYPA-WWPOYFSUSA-N 451.523 2.776 0 40 JFAB O=C(O)CCCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@@H](c2cccs2)c2sc(=O)[nH]c2S[C@@H]31 100902039 XEIVENHSMBTYFE-YUAXOVFASA-N 476.601 2.836 0 40 JFAB CCOC(=O)C1=C(COC(=O)C23C[C@H]4C[C@@H](CC(NC(C)=O)(C4)C2)C3)NC(=O)N[C@@H]1c1ccccc1 103279290 BLVVUZZSWRPSIM-DMGQWCQZSA-N 495.576 2.876 0 40 JFAB C[C@H]1[C@H](C)CCC[C@H]1NC(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 108841632 XVTKPDRTPMVUTO-GQIGUUNPSA-N 454.564 2.711 0 40 JFAB O=C(O)Cn1cc([C@@H](C(=O)O)N2CCCN(CCc3ccncc3)CC2)c2ccc(F)cc21 110062990 OBABCTKTRNJCIG-QHCPKHFHSA-N 454.502 2.636 0 40 JFAB CN(Cc1ccccc1F)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl 222830144 YLKGZJFYUJKJLA-UHFFFAOYSA-N 456.923 2.537 0 40 JFAB COC(=O)c1cc(NC(=O)CCCN(c2ccccc2F)S(C)(=O)=O)cc(C(=O)OC)c1 223235717 GEYNIAXQCLLPBB-UHFFFAOYSA-N 466.487 2.584 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O 223542236 DSWSUTRVWFRNDP-IBGZPJMESA-N 475.611 2.795 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)N1CC(=O)Nc2ccccc21 223718699 KGPBAKKNVUJRNR-UHFFFAOYSA-N 457.552 2.788 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 223983562 BALJUEBEGMENSE-IBGZPJMESA-N 475.611 2.631 0 40 JFAB COc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)cc1 224356290 XOJPLFGUVIWPLF-UHFFFAOYSA-N 450.532 2.571 0 40 JFAB COc1ccc(S(=O)(=O)NCc2cccc(CN3CCOCC3)c2)cc1C(=O)N1CCCCC1 224725699 KVPVHRQCVMVIMJ-UHFFFAOYSA-N 487.622 2.632 0 40 JFAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1 225088746 ONZGULUDODJQLB-SIKLNZKXSA-N 489.594 2.787 0 40 JFAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 225474375 XMRVBNGBXCDHRB-YLJYHZDGSA-N 471.579 2.553 0 40 JFAB CCN1C[C@H](c2cc(N3CCN(C)CC3)n3ncc(C(=O)Nc4ccc(Cl)cc4)c3n2)CC1=O 257214176 CKXCYSUCIJOBSQ-MRXNPFEDSA-N 481.988 2.723 0 40 JFAB COc1cccc(C(=O)N2CC[C@@H](Cc3nc(Nc4cc(C)n[nH]4)cc(N4CCN(C)CC4)n3)C2)c1 257264947 LWQFZEQJPQBMDI-IBGZPJMESA-N 490.612 2.717 0 40 JFAB O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1Cl)NCCCn1ccnc1 408592313 LAXIHDLCSFMLMV-UHFFFAOYSA-N 462.959 2.600 0 40 JFAB CC(C)CN1CCOCCOc2ccc(C(=O)N(C)C[C@H](O)CO)cc2Cc2cccc(c2)C1 2037949598 YSGLUGNTTCNEKD-VWLOTQADSA-N 470.610 2.570 0 40 JFAB O=C(Nc1cccc(C2=NCCN2)c1)c1ccc(C(=O)Nc2cccc(C3=NCCN3)c2)cc1 1668425 ZEWYTWWZLIKOPC-UHFFFAOYSA-N 452.518 2.891 0 40 JFAB COCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)o3)c(=O)n2[C@@H]1c1ccccc1Cl 2677467 IVSLEWMDLOEPAJ-VOMPUTFMSA-N 472.950 2.980 0 40 JFAB O=C(COC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)NCc1ccc2c(c1)OCO2 3480895 GAARSCMNSPMVPO-UHFFFAOYSA-N 458.426 2.689 0 40 JFAB COc1ccc(CCNC(=O)CC2CC(=O)N(CCc3ccc(OC)c(OC)c3)C(=O)C2)cc1OC 5496217 ZGMBOOGKIFVCAM-UHFFFAOYSA-N 498.576 2.778 0 40 JFAB CC(C)(C)N(CC(=O)NC1CCCCC1)C(=O)C[S@](=O)CC(=O)Nc1ccc(F)cc1 6074288 LMHHEYWNYLRNCQ-HKBQPEDESA-N 453.580 2.589 0 40 JFAB COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](CC(C)C)C(=O)NC2CCCC2)cc1 6190462 VTXSRHJLRZFDNX-QGZVFWFLSA-N 473.599 2.953 0 40 JFAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc2c(c1)OCO2)C(=O)Cn1nnc(-c2ccc(F)cc2)n1 6632147 QKVTXNCCRWDNBY-LJQANCHMSA-N 496.543 2.930 0 40 JFAB COc1cc(NC(=O)N[C@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5ccco5)n4)CO[C@H]23)cc(OC)c1 8297296 RDORFJMVMVSIQD-FMWKFLBASA-N 467.482 2.522 0 40 JFAB biogenic,in-vitro COc1cc([C@H]2[C@H](C(=O)OCC(C)C)[C@@](C)(O)CC(=O)[C@@H]2C(=O)OCC(C)C)ccc1O 9033353 FJZKABHJGTZDRK-WHLIWEHUSA-N 450.528 2.839 0 40 JFAB CCn1c(CN2CCCCCC2=O)nnc1SCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O 9216954 NNNABDNSKVARTA-UHFFFAOYSA-N 497.625 2.729 0 40 JFAB COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(N4CCCC4=O)cc3)CC2)cc1 9410644 BBWKYCPJSJNVTN-UHFFFAOYSA-N 471.579 2.539 0 40 JFAB CCOc1ccc2nc(SCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)sc2c1 9507104 CMZCVVOOFNXBOO-UHFFFAOYSA-N 451.595 2.793 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1 9740696 SVJNEDXQSJKDBP-INIZCTEOSA-N 483.637 2.572 0 40 JFAB O=C(NCC[C@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1)C(=O)Nc1cccc(F)c1 9744196 UVEXXTYXKJWALM-GOSISDBHSA-N 451.495 2.653 0 40 JFAB O=S(=O)(c1ccc(S(=O)(=O)N(Cc2cccs2)C[C@@H]2CCCO2)cc1)N1CCCC1 9781513 CBNYBAYLTZZUAV-KRWDZBQOSA-N 470.638 2.903 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2ccccc2-c2ccccc2)cc1 9883913 ODQKLCKCSYHWJV-UHFFFAOYSA-N 481.530 2.772 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc4c(c3)NC(=O)[C@@H](C)S4)CC2)c1 9883928 FFEGTWFWBBESBY-MRXNPFEDSA-N 459.593 2.883 0 40 JFAB CCOc1cc2c(cc1CNC(=O)c1ccc(NC(=O)CSc3nnnn3C)cc1)O[C@@H](C)C2 9950317 QXOONDKEVOJXLC-AWEZNQCLSA-N 482.566 2.593 0 40 JFAB CC(C)[C@H](NCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccc2c(c1)OCCO2 12752694 YCCUXMLSFBKMJR-SANMLTNESA-N 467.566 2.818 0 40 JFAB CCCOc1ccc(C(F)(F)F)cc1NC(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 12786834 VSWBDAPQKOTJDT-CYBMUJFWSA-N 461.462 2.598 0 40 JFAB O=S(=O)(NCC1(c2ccc3c(c2)OCCO3)CCCC1)c1cccc(S(=O)(=O)NC2CC2)c1 12891038 VCHYMEJJRZTECM-UHFFFAOYSA-N 492.619 2.689 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COc1ncnc2sccc12 13134422 UVPOBNWLXLNXPO-UHFFFAOYSA-N 462.553 2.892 0 40 JFAB COCCNC(=O)[C@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccc(NC(C)=O)cc1 13508565 YOGPHITYLIGKCJ-DEOSSOPVSA-N 490.520 2.520 0 40 JFAB CCN(CC)S(=O)(=O)c1cc(C(=O)N2CCN(c3ccccc3OC)CC2)ccc1OC 13581457 WVJMUWGCOJQOBM-UHFFFAOYSA-N 461.584 2.697 0 40 JFAB COc1ccc(-c2c(C)oc3cc(OCC(=O)N[C@H]4C=CS(=O)(=O)C4)ccc3c2=O)cc1 13724664 NKTPMFUMNZKBEI-INIZCTEOSA-N 455.488 2.583 0 40 JFAB biogenic O=C(COc1ccc(Br)cc1F)N1CCC(NS(=O)(=O)c2cccs2)CC1 14227291 YSTGPLQKUYLIRZ-UHFFFAOYSA-N 477.377 2.998 0 40 JFAB COc1ccc(-c2noc(CN3CCN(C(=O)c4cc5c(C)nn(C)c5s4)CC3)n2)cc1 14490507 TVIQTYVYPPNIKC-UHFFFAOYSA-N 452.540 2.960 0 40 JFAB CC[C@@H](C)N1C(=O)[C@@H]2[C@@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O 16024883 XZIVEQWPLWUYGI-HCRVJICOSA-N 453.926 2.807 0 40 JFAB CC(C)CN1CCO[C@H](CNC(=O)CSc2cc(C(=O)NC3CC3)c3ccccc3n2)C1 17276160 OZWMQXYSTZKSGE-GOSISDBHSA-N 456.612 2.692 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3O)c(=O)n2[C@H]1c1cccs1 17296837 PNANHSFSNKRTSS-FYXHJSOBSA-N 456.545 2.574 0 40 JFAB CCOC(=O)C1=C(CSc2nnc([C@@H]3COc4ccccc4O3)n2C)NC(=O)N[C@@H]1c1ccco1 18412287 XBOHVFALEJGTOP-PKOBYXMFSA-N 497.533 2.884 0 40 JFAB CC1(C)CCc2c(cc(OCC(=O)NCCCN3CCOCC3)c3c4c(c(=O)oc23)CCC4)O1 20756986 MTDYZSIDIYVVGY-UHFFFAOYSA-N 470.566 2.603 0 40 JFAB biogenic CSCC[C@H](NC(=O)COc1ccccc1)C(=O)O[C@H](C)C(=O)Nc1ccc(NC(C)=O)cc1 21621041 RSTZVMLXFOFDFH-IERDGZPVSA-N 487.578 2.832 0 40 JFAB COC(=O)c1cn(CC(=O)OCC(=O)N(C)Cc2cnn(-c3ccccc3)c2)c2ccccc12 22068887 YEQSMPJDTGLZMU-UHFFFAOYSA-N 460.490 2.815 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)N2CCN(Cc3cccc4ccccc34)CC2)cc1 23935102 CMUPLXRWPSUCKH-UHFFFAOYSA-N 494.617 2.811 0 40 JFAB CC(CNC(=O)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1)(c1ccccc1)c1ccccc1 24394557 ISPYPLYTMXTMKU-UHFFFAOYSA-N 453.564 2.772 0 40 JFAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Br)ccc3OC(C)=O)C2=O)o1 33735602 YVXBBCMFCFVULK-ZSOIEALJSA-N 463.240 2.847 0 40 JFAB O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)c1c[nH]c2ccccc12 35362448 FTNMIJXYIUDQGX-UHFFFAOYSA-N 455.536 2.518 0 40 JFAB CC(C)Cn1c(=O)c2sccc2n2c(SCC(=O)NCc3ccc4c(c3)OCO4)nnc12 35531858 BMHJCBRCJACZAA-UHFFFAOYSA-N 471.564 2.899 0 40 JFAB C[C@H]1CCc2c(sc3nc(CN4CCOCC4)nc(N4CCC[C@H](C(=O)N5CCOCC5)C4)c23)C1 36395137 PNHWQSWHOPOFJW-OALUTQOASA-N 499.681 2.724 0 40 JFAB Cc1cccc(NC(=O)CSCC(=O)Nc2ccc(F)c(NC(=O)Cn3cncn3)c2)c1 36397419 PFEDKSCGXPWQOW-UHFFFAOYSA-N 456.503 2.675 0 40 JFAB Cc1ccc(NC(=O)COc2ccc(Br)cc2/C=c2\sc3ncnn3c2=O)cc1 47154592 PTKKGNUHEIHDAI-MFOYZWKCSA-N 471.336 2.787 0 40 JFAB COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)Nc2ccccc2-c2nc(C(C)C)n[nH]2)c1 58174430 JTJNFJZBFWSKSI-UHFFFAOYSA-N 458.496 2.969 0 40 JFAB CCN(CC)[C@H](CNC(=O)c1cc(S(N)(=O)=O)c(Br)s1)c1cccc(OC)c1 65622591 AIDVFTQHZCKTRP-CQSZACIVSA-N 490.445 2.980 0 40 JFAB Nc1ncccc1C(=O)Nc1ncccc1C(=O)N[C@@H]1CCCc2nc(-c3cccnc3)ncc21 71196029 ASDBJAKSYFEFJH-HXUWFJFHSA-N 466.505 2.971 0 40 JFAB Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)nnn1CC(=O)NCc1ccc2c(c1)OCO2 71327471 JLMNJWXXKKSIKX-UHFFFAOYSA-N 461.400 2.903 0 40 JFAB O=C(Cn1cc(C(F)(F)F)ccc1=O)NCCN1C(=O)S/C(=C/c2ccccc2)C1=O 96797868 JSBHAUXXNUYRNX-XNTDXEJSSA-N 451.426 2.720 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 222370568 LATNNDNZGGHTEG-QGZVFWFLSA-N 466.003 2.886 0 40 JFAB CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 222938462 WPSYXQMPYLSIQA-JOCHJYFZSA-N 499.633 2.986 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 223032671 ZJWKZNXSVDQVEF-OAQYLSRUSA-N 459.612 2.931 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 223857754 YPIBJILVTDVPBF-CYBMUJFWSA-N 498.388 2.691 0 40 JFAB Cc1ncncc1C(=O)N1CCC(COc2ccc(Cl)cc2)(CC(=O)N2CCOCC2)CC1 257234813 GVEMBHAWOWHUKO-UHFFFAOYSA-N 472.973 2.989 0 40 JFAB COc1ccc(C(=O)N2C[C@H](O)[C@@H](N3CCc4ccccc4C3)C2)cc1OCc1ccccn1 257296900 REXHPYVHENQULL-ZEQRLZLVSA-N 459.546 2.913 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)C2)cc1 260830691 GVHOSGKBJSGYEN-AEFFLSMTSA-N 460.552 2.745 0 40 JFAB CCCN1C(=O)N/C(=C/c2cc(I)c(OCC(=O)OC)c(OCC)c2)C1=O 409236153 DNBATVPOIGAWRB-MDWZMJQESA-N 488.278 2.544 0 40 JFAB C[C@@H](C(=O)NC1CCCC1)N1CCN(C(=O)NCCCC(=O)Nc2ccc(Cl)cc2)CC1 509437364 ODKWZYMNGCRFSY-KRWDZBQOSA-N 464.010 2.833 0 40 JFAB COc1ccc(CN2CCOC[C@](O)(COc3cccc(C)c3)C2)cc1OCCn1ccnc1 585273956 GZANKDVLPYVSIQ-SANMLTNESA-N 467.566 2.921 0 40 JFAB CO[C@@H]1CN(C(C)=O)C[C@H](CC(C)C)N(C(=O)c2ccccc2Cl)CCCCOC[C@@H](O)[C@H]1O 643551529 OXLMCDLQZSCFEE-GDKQOWJMSA-N 499.048 2.593 0 40 JFAB CC(C)CC(=O)N1CCCN(C(=O)Cn2cnc3ccccc3c2=O)CCNCc2ccccc21 643557704 UNLUSAUZUQIENY-UHFFFAOYSA-N 475.593 2.798 0 40 JFAB CC(C)C(=O)N1CC[C@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)C3(CC=CC[C@@H]2C1)CCOCC3 2037819029 LOMCAUPFBZAQPO-SMIHKQSGSA-N 481.637 2.850 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)OCC(=O)N1CCc3ccccc31)n2C 2617764 BRUDHDCGYVQCOP-UHFFFAOYSA-N 498.605 2.669 0 40 JFAB CN(CC(=O)OCC(=O)Nc1ccc(OC(F)F)cc1)S(=O)(=O)c1ccc(Cl)cc1 3274366 HVRDSUPTULPEPI-UHFFFAOYSA-N 462.858 2.744 0 40 JFAB COc1ccc(S(=O)(=O)N(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)C[C@H]2CCCO2)cc1 6239910 QHOBBWPOPIWTKY-LJQANCHMSA-N 486.546 2.678 0 40 JFAB NC(=O)c1nsc(C(=O)N(CCc2ccccc2)[C@@H](C(=O)NC2CCCC2)c2ccco2)c1N 6551118 LPFYFMAKPMJHLZ-HXUWFJFHSA-N 481.578 2.902 0 40 JFAB CCOCCCN(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NC1CCCC1)c1ccc(F)cc1 6600122 GWCBKWVBGSMOER-LJQANCHMSA-N 491.589 2.632 0 40 JFAB C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N(C)Cc3ccccc3)cc1)C2=O 8965557 RMDJWIYLHWXYCN-BVZFJXPGSA-N 498.605 2.947 0 40 JFAB Cc1ccccc1-n1nnnc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 8981054 ASYONOJPLFVCEK-UHFFFAOYSA-N 472.596 2.876 0 40 JFAB C[C@@H](O)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCCOc1ccc(Br)cc1 9154442 SORHIAKCRCONAP-PXAZEXFGSA-N 492.775 2.752 0 40 JFAB O=C(CNc1cccc(S(=O)(=O)N2CCCC2)c1)Nc1cc(Cl)ccc1-n1cncn1 9209330 IIFCKRYPZYMGDT-UHFFFAOYSA-N 460.947 2.756 0 40 JFAB CCOc1c(CC)cnc2c1c(=O)n(CC(=O)Nc1cccc(C(F)(F)F)c1)c(=O)n2C 9571741 BRLSTZRGXPGHGZ-UHFFFAOYSA-N 450.417 2.714 0 40 JFAB O=C(O)c1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)cc1 9645001 ZBXNTHPUNFJSEY-UHFFFAOYSA-N 456.564 2.981 0 40 JFAB O=C(COC(=O)CCNS(=O)(=O)c1ccc2ccccc2c1)NCCc1ccc(F)cc1 9691212 YKJFCECLXBXMFN-UHFFFAOYSA-N 458.511 2.549 0 40 JFAB COc1ccc(-n2nnc3c(N4CCN(C(=O)c5c(F)cccc5Cl)CC4)ncnc32)cc1 9850141 WPTOWVZDVWMZLP-UHFFFAOYSA-N 467.892 2.974 0 40 JFAB O=C1CN(C(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)C2(CCCCC2)C(=O)N1 9884815 IQDIIKUGDRGREM-UHFFFAOYSA-N 479.562 2.866 0 40 JFAB CCOc1ccc(C(=O)[C@H](C)OC(=O)C2CCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1 11091107 QKBQZLIEYSJJHJ-HNNXBMFYSA-N 464.540 2.905 0 40 JFAB COC(=O)CCNC(=O)/C(=C/c1cn(C)c2ccccc12)NC(=O)c1cc(OC)c(OC)c(OC)c1 12325031 MECZXZPWCDNVOE-UNOMPAQXSA-N 495.532 2.654 0 40 JFAB Cc1cccc(-n2c(C)nnc2SCC(=O)NN2C(=O)N[C@](C)(CCc3ccccc3)C2=O)c1 12585936 RMWDYARDRCVTOY-XMMPIXPASA-N 478.578 2.951 0 40 JFAB CCOc1ccccc1OCCCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 12630515 LSPOFFXZBBHILV-UHFFFAOYSA-N 450.532 2.917 0 40 JFAB C[C@H](Sc1nc(C(C)(C)C)nc2c1c(=O)n(C)c(=O)n2C)C(=O)NC[C@@H](C)c1ccccc1 12785614 KKNQITQWOKZKHI-CABCVRRESA-N 469.611 2.725 0 40 JFAB Cc1c(C)c(C)c(S(=O)(=O)N2CCN(C(=O)CNC(=O)C3CCCCC3)CC2)c(C)c1C 12908521 NKFZXWYQSZPKNW-UHFFFAOYSA-N 463.644 2.758 0 40 JFAB O=C(CSc1ccccc1C(=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1)Nc1ccc(F)cc1 12914295 YUHRXSKQADKOCN-LJQANCHMSA-N 491.610 2.501 0 40 JFAB CS(=O)(=O)NCCc1ccc(C(=O)COC(=O)c2ccc(Cl)c(N3CCCC3=O)c2)s1 12927800 PCZQDHLMBAVSKX-UHFFFAOYSA-N 484.983 2.660 0 40 JFAB COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)c1 12973769 WMYFSEAZEAPHKE-LJQANCHMSA-N 475.519 2.947 0 40 JFAB COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)c1 12984699 RIYLPGBLSAGVER-SFHVURJKSA-N 461.492 2.557 0 40 JFAB O=C(c1ccc(N2C(=O)CCC2=O)cc1)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 13003937 TVNXHNQTEJWYRR-UHFFFAOYSA-N 496.372 2.794 0 40 JFAB CC(C)CCN(C(=O)CN1CCc2ccccc2C1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 13038047 GEPHLXWAXSBFSS-UHFFFAOYSA-N 475.593 2.605 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)Cn2nnc(-c3ccccc3Cl)n2)c1 13069598 FNWLIBWIKAWGMG-UHFFFAOYSA-N 462.963 2.971 0 40 JFAB CCN1CCN(C(=O)[C@@H](C)OC(=O)c2cccc(S(=O)(=O)Nc3cccc(Cl)c3)c2)CC1 13070402 WSSZBCSKGRSEGK-MRXNPFEDSA-N 479.986 2.850 0 40 JFAB O=C(/C=C/c1cc(Cl)c2c(c1)OCO2)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 13109470 DPQDYIRQJFWXSL-SNAWJCMRSA-N 452.891 2.754 0 40 JFAB COc1cc2c(cc1OC)CN(C(=O)CN1C(=O)N[C@](C)(c3cc4ccccc4o3)C1=O)CC2 13127565 OCHCHMKGJSJRKD-RUZDIDTESA-N 463.490 2.802 0 40 JFAB C[C@H](Sc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1)C(=O)NCc1cccs1 13128152 GXLIZHPAQJMRMZ-AWEZNQCLSA-N 494.620 2.616 0 40 JFAB COc1ccc(OC)c(S(=O)(=O)N2CCN(C[C@H](O)COc3ccc(C(C)(C)C)cc3)CC2)c1 13163604 CCAYRLGFPJVKTO-FQEVSTJZSA-N 492.638 2.748 0 40 JFAB COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2CCO[C@@H]3c2ccc3c(c2)OCO3)cc1 13572008 JNQHSVBSRQMCDW-HSZRJFAPSA-N 461.474 2.563 0 40 JFAB CCOC(=O)C1=CC2[C@H]3C(=O)N(c4ccccc4C)C(=O)[C@H]3C1[C@H]1C(=O)N(c3ccccc3C)C(=O)[C@H]21 13590903 ANYNUHFXXQLFIY-PVMIZAFMSA-N 498.535 2.964 0 40 JFAB CCOC(=O)C1=C(COC(=O)[C@H]2CC(=O)N(c3ccc(C)cc3)C2)NC(=O)N[C@H]1c1ccccc1 14128925 ABKCBNGKPUYSLO-MBSDFSHPSA-N 477.517 2.762 0 40 JFAB CC(C)C[C@H](C(=O)O[C@@H](C)C(=O)Nc1ccc2c(c1)OCCO2)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 14202242 NMJJOECAJJFSQG-GDAAHCPNSA-N 470.522 2.694 0 40 JFAB COc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2ccc(C)cc2C)cc1 17025870 RJCOEOZSPKCDKE-UHFFFAOYSA-N 492.561 2.591 0 40 JFAB Cc1ccc(S(=O)(=O)[C@H](CNC(=O)C(=O)NCCc2ccc(F)cc2)c2ccco2)cc1 17043163 MWLJPSWQAWBHIU-OAQYLSRUSA-N 458.511 2.717 0 40 JFAB C[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)N(c1ccccc1)S(C)(=O)=O 20107985 DTIGRFMZJXOQFW-MRXNPFEDSA-N 474.564 2.676 0 40 JFAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)O[C@H](C)C(=O)NCc3ccccc3)c12 21441470 PUQYXOFTGATIEH-APWZRJJASA-N 496.589 2.838 0 40 JFAB COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)OCC(=O)c2ccc(C)c(C)c2)CC1 21738906 ZCQFOPXQOBBSNT-UHFFFAOYSA-N 473.547 2.917 0 40 JFAB O=C(NCCc1ccc(S(=O)(=O)N2CCCC2)cc1)C(=O)Nc1cccc(Br)c1 22228905 BCUODHLYVAFNLO-UHFFFAOYSA-N 480.384 2.531 0 40 JFAB CCOC(=O)c1sc2nc([C@@H](C)N3CCN(Cc4cn5ccccc5n4)CC3)[nH]c(=O)c2c1C 22924781 MYYDTWMLOPTCDF-MRXNPFEDSA-N 480.594 2.996 0 40 JFAB CC(=O)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 24025001 UNWGCOZZJFFZIF-UHFFFAOYSA-N 457.552 2.763 0 40 JFAB COC(=O)c1cc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(C)cc3)CC2)cc(C(=O)OC)c1 24609125 LLQTXVGAGIDCIC-UHFFFAOYSA-N 488.562 2.749 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)c(Br)c1 32770581 YUSAWCFQLLAOBY-UHFFFAOYSA-N 477.377 2.592 0 40 JFAB Cc1cccc(-c2nn3c(=O)cc(N4CCN(S(=O)(=O)c5ccc(F)cc5)CC4)nc3s2)c1 32996236 KBSNZKQBACAOEL-UHFFFAOYSA-N 485.566 2.776 0 40 JFAB O=C(CSc1ccccc1C(=O)N1CCN(CC(=O)N2CCCC2)CC1)NCC1CCCCC1 35278911 GMHQZGKPHGMDCU-UHFFFAOYSA-N 486.682 2.855 0 40 JFAB O=C(NCc1ccccc1)NC1(C(=O)NCc2ccc(CN3CCOCC3)cc2)CCCC1 36390916 BEOBARKWMNZJHE-UHFFFAOYSA-N 450.583 2.947 0 40 JFAB C[C@H](NC(=O)CSc1nnc(CCC(N)=O)n1C[C@@H]1CCCO1)c1cccc2ccccc12 36656890 ANMQGZSFIRMWOU-WMZOPIPTSA-N 467.595 2.998 0 40 JFAB COc1ccc(C(=O)N(C)CC(=O)Nc2cc(C)on2)cc1S(=O)(=O)N[C@@H]1CCCC[C@H]1C 40013127 GSTLUFBGHJSGPJ-RHSMWYFYSA-N 478.571 2.559 0 40 JFAB CN(Cc1nc2ccccc2n1C(F)F)C(=O)CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O 40052445 FAWNWZUGHLQJFX-HSZRJFAPSA-N 453.449 2.783 0 40 JFAB Cc1cccc(NC(=O)[C@H]2CCCN(C(=O)c3ccc4c(c3)C[C@@H](C)N4S(C)(=O)=O)C2)n1 40146999 MFGJMFZTRGUBCE-AEFFLSMTSA-N 456.568 2.592 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O 47157197 YXJOYAPBGBFADS-UHFFFAOYSA-N 484.578 2.920 0 40 JFAB C[C@H](Sc1nc2c(c(=O)n(Cc3ccccc3)c(=O)n2C)n1Cc1ccccc1)C(=O)O 96306370 GCKDTWBZJNDGOA-HNNXBMFYSA-N 450.520 2.559 0 40 JFAB COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OCc1nnc(-c2ccccc2Cl)o1 102077868 YAUPVLDNUMDTTD-UHFFFAOYSA-N 461.858 2.547 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 222370634 LATNNDNZGGHTEG-KRWDZBQOSA-N 466.003 2.886 0 40 JFAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C 222985734 CTHJROCGZWJDRB-IBGZPJMESA-N 492.617 2.772 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 224680465 GYSONTQGUIPCHE-LJQANCHMSA-N 475.611 2.713 0 40 JFAB CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C 225400424 OIMBDEPGJBZWRD-SFHVURJKSA-N 495.045 2.733 0 40 JFAB CCCSc1nnc(NC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)s1 225575325 MJMPJFYBDXHIDZ-UHFFFAOYSA-N 472.614 2.996 0 40 JFAB CCOC(=O)N1CCN(C(=O)CCc2nc(-c3ccc(I)cc3)no2)CC1 225839867 PLPDBLIUPCUQIB-UHFFFAOYSA-N 484.294 2.575 0 40 JFAB Cc1ccccc1CN(CC(=O)NCCSc1ncn[nH]1)S(=O)(=O)c1ccc(Cl)cc1 226032003 GGRDTVUGGFQLKH-UHFFFAOYSA-N 480.015 2.866 0 40 JFAB Cc1ccccc1N(CCCC(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)S(C)(=O)=O 260912208 AODXAEJHYIRVQC-QGZVFWFLSA-N 452.598 2.822 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc4c(c3)OCCO4)C2)cc1OC 408558671 JYSUCJQVRYCYKO-HNNXBMFYSA-N 462.524 2.514 0 40 JFAB C[C@@H](O)CNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)C1 408578041 KBLVRFHKNAOXSZ-KGLIPLIRSA-N 480.348 2.861 0 40 JFAB COc1cccc(/C=C2\NC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)c1O[C@H](C)C(=O)O 409231418 KAZFKDIMAHDSAH-YUSFRKCESA-N 473.869 2.732 0 40 JFAB OC1(CN2CCOC[C@@](O)(COc3ccc(Cl)cc3)C2)CCN(c2ccccc2F)CC1 585281784 ARLKXBAYWRKWAQ-XMMPIXPASA-N 464.965 2.953 0 40 JFAB Cc1nc(C)c(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@@H](C)NC(=O)C2)s1 643559099 LUINYJIDUDZNBT-CYBMUJFWSA-N 479.002 2.963 0 40 JFAB COc1ccccc1O[C@@H](NC(=O)CN1C(=O)c2ccccc2S1(=O)=O)C(Cl)(Cl)Cl 727928 KQNVGPPGPNYCDL-QGZVFWFLSA-N 493.752 2.731 0 40 JFAB O=S(=O)(NC1CCCC1)c1cccc(S(=O)(=O)N2CCC(n3nnc4ccccc43)CC2)c1 1380573 OJYISAUOTBLSLB-UHFFFAOYSA-N 489.623 2.678 0 40 JFAB aggregator COc1ccc2c(C)c(CC(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)c(=O)oc2c1 2131271 LVBWHHDMQBJNOD-HXUWFJFHSA-N 450.447 2.652 0 40 JFAB biogenic CCN(C[C@H]1COc2ccccc2O1)C(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12 3342200 OKPHYIXDYOITFD-HNNXBMFYSA-N 459.549 2.600 0 40 JFAB CCOC(=O)CN(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCC1)c1ccccc1OCC 4388966 DNKPWGWSAXYBOD-XMMPIXPASA-N 499.564 2.600 0 40 JFAB COc1ccc(CN(C(=O)c2cc(=O)c3ccccc3o2)[C@@H]2CCS(=O)(=O)C2)cc1OC 8612294 POQLKOLJFQJNRQ-MRXNPFEDSA-N 457.504 2.640 0 40 JFAB NC(=O)c1c(NC(=O)CSc2nnc(NC[C@@H]3CCCO3)s2)sc2c1CCCC2 8745361 QEIHCDQETSNIOT-JTQLQIEISA-N 453.615 2.899 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(N2CCCC2=O)cc1 8745723 RJTSCYASSGHBQM-UHFFFAOYSA-N 491.635 2.985 0 40 JFAB Cc1cc(C)n2nc(SCc3ccccc3C(=O)N3C[C@@H](C(N)=O)Oc4ccccc43)nc2n1 8748021 KEANIYIGIMWGNQ-FQEVSTJZSA-N 474.546 2.927 0 40 JFAB COc1ccc(S(=O)(=O)NCC(=O)Nc2ccc(Br)cc2C)cc1NC(C)=O 8851856 YEWDGVQWMAZUQA-UHFFFAOYSA-N 470.345 2.642 0 40 JFAB Cc1cc(C)n(CCCNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)n1 9155837 UBXAPJWTYJOVKC-UHFFFAOYSA-N 458.628 2.986 0 40 JFAB CC[C@@]1(c2ccc(OC)cc2)NC(=O)N([C@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)C1=O 9209023 FWBIFXYUNAWETN-NSYGIPOTSA-N 466.538 2.716 0 40 JFAB COc1cc(OC)cc([C@@H]2c3c(C)nn(C)c3NC(=O)[C@H]2NC(=O)c2ccc(OC)c(OC)c2)c1 9252655 FROQGOOVSIXMOY-YADHBBJMSA-N 480.521 2.646 0 40 JFAB CCn1cc(C(=O)N[C@H](C(=O)NCCc2ccc(O)cc2)C(C)C)c(=O)c2cc3c(cc21)OCO3 9304414 QYVXYLSBAIZXIP-QHCPKHFHSA-N 479.533 2.569 0 40 JFAB Cc1ccccc1-n1c(SCC(=O)Nc2oc(C)c3c(C)n[nH]c(=O)c23)nnc1N1CCOCC1 9429071 PJIPGFSGSNNKRP-UHFFFAOYSA-N 495.565 2.589 0 40 JFAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)CNC(=O)c1ccccc1C 9493060 MZRKHTMAKZRTSK-UHFFFAOYSA-N 499.564 2.541 0 40 JFAB O=C([C@@H]1CN(C(=O)c2ccc(Cn3nnc4ccccc43)cc2)c2ccccc2O1)N1CCOCC1 9580998 KXJPDBCWWQTCSS-VWLOTQADSA-N 483.528 2.746 0 40 JFAB CC(=O)c1ccc(O[C@H]2O[C@H]3CO[C@H](c4cccc(Br)c4)O[C@@H]3[C@@H](O)[C@H]2O)cc1 9592168 FPFBRQIPKFIBQG-DGGDGUMWSA-N 465.296 2.591 0 40 JFAB O=C([C@@H]1COc2ccc(Cl)cc2C1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9727008 IFJYUHBEVALMMT-KRWDZBQOSA-N 492.981 2.586 0 40 JFAB COc1ccc(S(=O)(=O)NCc2cccnc2)cc1N(C)S(=O)(=O)c1ccc(C)cc1 10383306 SHMBVYMHRGPHQA-UHFFFAOYSA-N 461.565 2.702 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)OCN2C(=O)c3ccccc3C2=O)c1 11440463 CBFLPLPMAQAKIH-UHFFFAOYSA-N 450.900 2.781 0 40 JFAB CC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)NCc2cnn(-c3ccccc3)c2)cc1 11564843 JNYIVVXXQBBDDI-UHFFFAOYSA-N 454.552 2.792 0 40 JFAB O=C1CC(=O)Nc2cc(S(=O)(=O)Nc3ccccc3C(=O)NCc3ccccc3)ccc2N1 12507950 RBXYPTUHWHOORB-UHFFFAOYSA-N 464.503 2.698 0 40 JFAB O=C(NC1CC1)[C@@H](c1ccccc1)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1 12775249 HOOALVCQIXHQFD-HXUWFJFHSA-N 483.512 2.911 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(NC(=O)N(C)C[C@@H]3COc4ccccc4O3)CC2)cc1 12978713 XQHNQHOFXOKJJD-LJQANCHMSA-N 459.568 2.630 0 40 JFAB Cc1nc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)nc(C)c1C 12996460 OZXNYZMIQJYYEK-INIZCTEOSA-N 450.586 2.542 0 40 JFAB COC(=O)C1CCN(C(=O)c2ccc(OC)c(S(=O)(=O)N(C)Cc3ccccc3)c2)CC1 13001310 XWKPXMLFXZAIDF-UHFFFAOYSA-N 460.552 2.541 0 40 JFAB CC(C)[C@@H](C(=O)NCc1ccco1)N(Cc1ccccc1)C(=O)CNS(=O)(=O)c1ccccc1 13503341 MPMWTVZIFXSMJR-DEOSSOPVSA-N 483.590 2.928 0 40 JFAB COc1ccc([C@H](c2nnnn2C[C@H]2CCCO2)N2CCN(c3ccccc3F)CC2)cc1OC 13504496 SKCOQHMNBZVEPM-NTKDMRAZSA-N 482.560 2.920 0 40 JFAB COC(=O)c1ccc(Oc2coc3c4c(ccc3c2=O)OCN([C@@H]2CCS(=O)(=O)C2)C4)cc1 13732497 QTIHJMBJUYBZMA-OAHLLOKOSA-N 471.487 2.711 0 40 JFAB biogenic C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)[C@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)cc2)C1 16050405 TYVAMRYRGNHRDC-MSOLQXFVSA-N 499.589 2.870 0 40 JFAB C[C@]1(NC(=O)COC(=O)c2ccccc2NCCc2ccc(Cl)cc2)CCS(=O)(=O)C1 18390779 DRVWLFLUTIFHQS-QFIPXVFZSA-N 464.971 2.845 0 40 JFAB O=C(COc1ccc(I)cc1)OCC(=O)N1CCN(c2ccccc2F)CC1 18953287 SBKKFGARAAVMIO-UHFFFAOYSA-N 498.292 2.701 0 40 JFAB COC(=O)c1[nH]c2cc(C)ccc2c1NC(=O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1 20357514 KALQQUXCVIQCMT-UHFFFAOYSA-N 464.522 2.748 0 40 JFAB Cc1ccccc1Cn1ccc(NC(=O)C2=CC(c3ccc(F)cc3)=NS(=O)(=O)N2C)n1 20418688 RBVHCAWRNAGVBY-UHFFFAOYSA-N 453.499 2.881 0 40 JFAB CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(OC)cc3OC)cc2)CC1 20572688 LEDIJPUAVVAEFU-UHFFFAOYSA-N 456.568 2.889 0 40 JFAB Cc1cc(NC(=O)c2ccco2)sc1C(=O)NCc1ccccc1S(=O)(=O)N1CCOCC1 21073130 WVONPXVRMLCXMP-UHFFFAOYSA-N 489.575 2.853 0 40 JFAB CCOC(=O)C1=C(COC(=O)[C@@H]2CC(=O)N(Cc3ccc(C)cc3)C2)NC(=O)N[C@@H]1c1ccccc1 23865651 WMVDEFAGNIVUAN-HYBUGGRVSA-N 491.544 2.758 0 40 JFAB COc1cc2c(cc1NC(=O)c1cccc(S(=O)(=O)N3CCNC(=O)C3)c1)oc1ccccc12 24764090 XLXBINOKWHDRFC-UHFFFAOYSA-N 479.514 2.967 0 40 JFAB COc1ccccc1CNC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1 24772414 MZJXAASPWYDEKD-UHFFFAOYSA-N 460.552 2.733 0 40 JFAB CC(=O)c1ccc(N2C(=O)C[C@H](N3CCC(n4nnc(-c5cccs5)n4)CC3)C2=O)cc1 25174494 YTSLGDBURCYQMZ-SFHVURJKSA-N 450.524 2.573 0 40 JFAB C[C@@H](OC(=O)c1ccccc1NC(=O)c1ccco1)C(=O)N1CCN(C(=O)c2ccco2)CC1 25396752 YVSCRCKUPNPYDF-MRXNPFEDSA-N 465.462 2.655 0 40 JFAB CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)CSc1cccc2cccc(Cl)c12 25606604 HWEJOQXUEOSBLS-HNNXBMFYSA-N 455.001 2.737 0 40 JFAB Cc1nc(NC(=O)c2nn([C@H]3CCS(=O)(=O)C3)c3c2CCCC3)sc1C(=O)OCC(C)C 27985808 DLDFLDPJURRBEI-AWEZNQCLSA-N 480.612 2.952 0 40 JFAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)cc(OC)c3O[C@H](C)C(=O)OC)C2=O)o1 33783243 PVUYRIZWUJOZHL-SHLUWWQESA-N 492.868 2.761 0 40 JFAB O=C(CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)N(Cc1ccccc1F)C1CC1 35380513 YUMKYVXYFYKAQS-SFQUDFHCSA-N 457.571 2.935 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1NC(=O)C1(c2ccc(F)cc2)CCC1 40050494 QBPNQIDDGSPTJG-UHFFFAOYSA-N 461.559 2.831 0 40 JFAB CCOC(=O)c1ccc(NC(=O)CN(c2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1Cl 44900442 RGIJJAXCVQBERA-UHFFFAOYSA-N 470.931 2.939 0 40 JFAB COc1ccc(CNC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)cc1OC 44949086 LUMDGZYIYUBKKO-HSZRJFAPSA-N 468.531 2.977 0 40 JFAB CCOCCn1/c(=N/C(=O)c2ccc(S(C)(=O)=O)cc2)sc2c(OC)ccc(OC)c21 101042116 KDLWOHNEAPDBJL-DQRAZIAOSA-N 464.565 2.901 0 40 JFAB Cc1[nH]o/c(=N/S(=O)(=O)c2ccc(NC(=O)C3CCN(C(=O)c4ccco4)CC3)cc2)c1C 105254240 AQJYSKHNQMQZDX-NJNXFGOHSA-N 472.523 2.598 0 40 JFAB CCOC(=O)C1CCN(C(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccccc2)CC1 143919917 AKVIPNUNVATYJJ-UHFFFAOYSA-N 460.552 2.692 0 40 JFAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 222983938 YMEHBLDSIFBQDZ-HXUWFJFHSA-N 459.612 2.949 0 40 JFAB COc1ccc(CN2C(=O)N[C@H](CCC(=O)N[C@H](CCSC)c3nnc4ccccn34)C2=O)cc1 223224543 FSEQSHOGWURRNV-RTBURBONSA-N 496.593 2.549 0 40 JFAB O=C(Nc1nnc(S(=O)(=O)NCCCn2ccnc2)s1)c1ccc(Cl)cc1Cl 223277082 FUVNTEOWOZLVJL-UHFFFAOYSA-N 461.356 2.662 0 40 JFAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 224135518 COPBAYNMFRQPIT-OAQYLSRUSA-N 483.590 2.697 0 40 JFAB C[C@@H](Oc1ccc(F)cc1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224385885 UUDIEPXCSABMOP-QGZVFWFLSA-N 450.532 2.963 0 40 JFAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)cc1C(=O)N1CCOCC1 225149495 XJRHFKCMEFKEHU-UHFFFAOYSA-N 491.591 2.926 0 40 JFAB COc1ccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)c(OC)c1OC 225524236 BCIGIPVKQNVLRR-SFHVURJKSA-N 462.568 2.738 0 40 JFAB COc1cccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)[C@@H](C)C(=O)NC(C)C)c1 225663450 QNFHJZUENMCNQG-KRWDZBQOSA-N 496.029 2.911 0 40 JFAB COC(=O)[C@@H]1CN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c2ccccc2O1 260746445 RXIHPFZLGOYRJC-YWZLYKJASA-N 478.954 2.708 0 40 JFAB CCc1ccc(N(CCCC(=O)N(Cc2ccc(OC)cc2)[C@H](C)C(=O)NC)S(C)(=O)=O)cc1 260858346 OCKVLIYDTMGTAC-LJQANCHMSA-N 489.638 2.967 0 40 JFAB CCOc1ccc(N([C@H](CC)C(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)cc1 260937195 PNLXVINUXSCWEP-HRAATJIYSA-N 482.624 2.911 0 40 JFAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(c4ccc(F)cc4)CC3)C2)c1 408561255 RNUCMIUHJHFURN-GOSISDBHSA-N 491.585 2.592 0 40 JFAB CCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(C(=O)OCC)cc3)CC2=O)cc1 408651414 DKNVKHPTFAWUDV-IBGZPJMESA-N 496.516 2.965 0 40 JFAB Cc1cc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3C)C2)ccc1Br 408655148 KZNJKMOXQBQMKN-OAHLLOKOSA-N 488.338 2.741 0 40 JFAB COc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)c2)c(OC)c1 408667493 UERFVWICRWMMID-RTBURBONSA-N 464.474 2.955 0 40 JFAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1 408672731 ZRULNNGWDTXJAD-CCTJXGJQSA-N 470.522 2.545 0 40 JFAB O=c1/c(=C/c2cc(Br)c(O)cc2O)sc2nc3cc(Br)cnc3n12 408721736 XYCJIWHZAZEKQR-OIXVIMQBSA-N 469.114 2.788 0 40 JFAB O=C(C1CCN(c2ccc3nnnn3n2)CC1)N1CCC[C@@H](c2nc(-c3ccc(Cl)cc3)no2)C1 522578574 POVGYEHKWAIROV-QGZVFWFLSA-N 493.959 2.845 0 40 JFAB CC(=O)N1CCN(Cc2ccc(OCCn3ccnc3C)cc2)C[C@](O)(COc2ccccc2)C1 585274097 RKNJYHYBPUICHD-HHHXNRCGSA-N 478.593 2.745 0 40 JFAB C[C@@H]1NC(=O)C2(CCCCOCCNC1=O)CCN(C(=O)c1csc(Cc3ccccc3)n1)CC2 643564142 OBNXSBULEOFGMP-IBGZPJMESA-N 498.649 2.778 0 40 JFAB CO[C@H]1[C@H]2O[P@](=O)(O)OC[C@@H]2O[C@@H]1n1c(Sc2ccc(Cl)cc2)nc2c(N)ncnc21 1529035816 BCGHHRAUZWOTNH-SDPXSBNPSA-N 485.846 2.641 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 631601 DFCIABYLQODMIR-CVGPFBNFSA-N 492.553 2.732 0 40 JFAB COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3c(OC)cccc3OC)cc2)nc(OC)n1 879575 BSRVWSHPFJKKMO-UHFFFAOYSA-N 474.495 2.564 0 40 JFAB Cc1ccc2cc(CN(C[C@H]3CCCO3)S(=O)(=O)c3ccc4c(c3)OCCO4)c(=O)[nH]c2c1 924860 ZRHNAXXVDXHFFX-LJQANCHMSA-N 470.547 2.978 0 40 JFAB CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)Nc1ccc(S(=O)(=O)N3CCCCC3)cc1)C(=O)C2 937642 QACGXULMLWGFAZ-KKSFZXQISA-N 454.614 2.998 0 40 JFAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1nnnn1C1CCCCC1)C[C@@H]1CCCO1)OCO3 1375719 JDXBOXYWSBEGHK-IBGZPJMESA-N 466.542 2.930 0 40 JFAB Cn1c(=O)c(C(=O)CSc2nnc(NC3CCCCC3)s2)c(N)n(Cc2ccccc2)c1=O 3422334 WQBADEHSGPLIGP-UHFFFAOYSA-N 486.623 2.749 0 40 JFAB COc1ccc(CNC(=O)CN2C(=O)N[C@@](C)(c3ccccc3Br)C2=O)cc1OC 3594204 NOJNHDMVXPFLDR-NRFANRHFSA-N 476.327 2.550 0 40 JFAB CCOC(=O)C1=C(COC(=O)[C@@H]2CC(=O)N(C3CCCC3)C2)NC(=O)N[C@@H]1c1ccc(Cl)cc1 9218988 WCAWSVZHTAOFMJ-QVKFZJNVSA-N 489.956 2.845 0 40 JFAB COc1ccc(NC(=O)CN(C)Cc2c(F)cccc2Cl)cc1S(=O)(=O)N1CCOCC1 9491319 ATXIRTYVILDQPJ-UHFFFAOYSA-N 485.965 2.579 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2cc(C(=O)N3CC(=O)Nc4ccccc43)ccc2Cl)C[C@H](C)O1 9506864 QORQODKZLLCWNB-KBPBESRZSA-N 463.943 2.737 0 40 JFAB CCOC(=O)C1CCN(C(=O)[C@H](C)OC(=O)c2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)CC1 9702628 QBVJLGAIOIQVLR-INIZCTEOSA-N 484.549 2.962 0 40 JFAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)/C=C/c1c(Cl)nc2ccccn12 9789313 JJWMSXZVJCZNOH-WAVCKPEOSA-N 461.975 2.832 0 40 JFAB COC(=O)c1cccc(NC(=O)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C(=O)O)c1 9972997 QPROYFJZLLOWAU-LEWJYISDSA-N 491.452 2.948 0 40 JFAB COCCCn1c(C)cc(C(=O)CSc2nc(C)nc3c2c(=O)n(C)c(=O)n3CC(C)C)c1C 10525706 QIRLKASTPCVEHX-UHFFFAOYSA-N 487.626 2.884 0 40 JFAB COc1cc2c(cc1OC)CN(S(=O)(=O)CCNC(=O)c1ccc(Br)cc1)CC2 10705404 AIVIXPJPAPEHSZ-UHFFFAOYSA-N 483.384 2.584 0 40 JFAB CN1C(=O)COc2ccc(-c3csc(NC(=O)c4ccc(S(=O)(=O)N(C)C)cc4)n3)cc21 11972393 ZDORUJDZRKNKAE-UHFFFAOYSA-N 472.548 2.668 0 40 JFAB O=C(Cn1c(C(F)(F)F)nc2ccccc21)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 12548027 PPDMHCDPUJDQSL-UHFFFAOYSA-N 466.485 2.729 0 40 JFAB Cn1ccnc1[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccc(F)cc1 12560132 NFJXURGFPOLUDE-NRFANRHFSA-N 456.543 2.866 0 40 JFAB C[C@H](NC(=O)C1CCN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)CC1)c1ccc(Cl)cc1Cl 12784500 VEHIKPDZMUAYJM-LBPRGKRZSA-N 487.409 2.709 0 40 JFAB COC(=O)Cc1c(C(=O)OC)sc(NC(=O)COc2ccccc2Cl)c1C(=O)OC 12809080 OPRPFSZRRWAHOI-UHFFFAOYSA-N 455.872 2.708 0 40 JFAB COc1ccc(C2=N/C(=C\c3cn(S(=O)(=O)N(C)C)c4ccccc34)C(=O)O2)cc1OC 13723616 IBMKYZBDIRDPCI-BOPFTXTBSA-N 455.492 2.658 0 40 JFAB COc1ccc(OC)c([C@@H]2CCCN2Cn2nc([C@@H]3CCS(=O)(=O)C3)n(C)c2=S)c1 14234144 UXMIACPFWWMBOE-PBHICJAKSA-N 452.602 2.665 0 40 JFAB O=C(NCc1ccc(CN2CCCCC2)cc1)c1sccc1S(=O)(=O)N1CCOCC1 14242771 IQNNHULBUXKMSC-UHFFFAOYSA-N 463.625 2.685 0 40 JFAB CS(=O)(=O)N1CCc2cc(C(=O)OCc3cc4c(cc3Br)OCCO4)ccc21 21490111 YORBRGXUPNUXSE-UHFFFAOYSA-N 468.325 2.899 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc2nnc(S[C@@H](C)C(=O)NCc3cccs3)n2c1 22069561 URCDKAGOIYEZFB-ZDUSSCGKSA-N 453.615 2.618 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(CCNC(=O)C(=O)Nc2cc(Cl)ccc2OC)cc1 22229254 RKCYPWFMAKIYND-UHFFFAOYSA-N 467.975 2.677 0 40 JFAB Cc1cc(C(=O)COC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)c(C)n1C[C@@H]1CCCO1 22707481 BWKQDSAKZKLKNK-HNNXBMFYSA-N 454.932 2.624 0 40 JFAB O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCN(Cc2nnc(-c3ccco3)o2)CC1 23324701 RDJBJONPJFGKAC-UHFFFAOYSA-N 458.418 2.735 0 40 JFAB Cc1ccc(NC(=O)[C@H](C)Sc2nccc(C(F)(F)F)n2)cc1S(=O)(=O)N1CCOCC1 26479177 PMUWRWPLGVJSDF-ZDUSSCGKSA-N 490.529 2.944 0 40 JFAB COc1ccc([C@@]2(C)NC(=O)N(CN3CCN(c4cccc(Cl)c4)CC3)C2=O)cc1OC 33530731 YTNPVFVTVKPNCD-HSZRJFAPSA-N 458.946 2.904 0 40 JFAB COc1c(C(=O)N2CCCC2)cn(C)c1-c1nc2cc(NC(=O)[C@@H]3CCCO3)ccc2n1C 36369880 JCAQWGGIWOLNEL-IBGZPJMESA-N 451.527 2.941 0 40 JFAB biogenic O=C(CN1CCN(C(=O)C[C@H]2OC(=O)c3ccccc32)CC1)Nc1ccc(OC(F)(F)F)cc1 36386768 KMBVXHMSMNPFJM-LJQANCHMSA-N 477.439 2.970 0 40 JFAB O=C(NC[C@H]1CCCO1)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 36757256 AJFYMJQTGHNKAF-PKOBYXMFSA-N 489.569 2.774 0 40 JFAB CCOc1ccccc1N1CCN(CC2=C(C(=O)OC)[C@@H](c3cccc(F)c3)NC(=O)N2)CC1 57415566 QYBFKEOJHAFXFA-HSZRJFAPSA-N 468.529 2.828 0 40 JFAB O=C(CCCN1C(=O)c2ccc(Br)cc2C1=O)Nc1ccnn1C[C@H]1CCOC1 58296698 RBYCOJZHUYTFFG-CYBMUJFWSA-N 461.316 2.697 0 40 JFAB CCOC(=O)c1ccccc1NC(=O)Cn1c(-c2ccc(F)cc2)nc(C)c(CCO)c1=O 67300922 VJYVKPACYUVCNG-UHFFFAOYSA-N 453.470 2.708 0 40 JFAB CCCN(CCC)C(=O)c1cn(C)nc1S(=O)(=O)N1CCN(c2ccccc2Cl)CC1 67337095 YUGMYFDMDGDOHN-UHFFFAOYSA-N 468.023 2.847 0 40 JFAB CO[C@@]12C[C@H]3[C@H]([C@@H](C)C1=CC(=O)O2)[C@@H](O)[C@@H](OC(C)=O)[C@@H]1[C@](C)(COC(C)=O)CCC[C@]31C 67912881 HDDNZVWBRRAOGK-AIQACZNWSA-N 464.555 2.767 0 40 JFAB biogenic,in-vitro COc1ccc(CNC(=O)[C@H]2Cn3ccnc3C3(CCN(C(=O)c4ccoc4C)CC3)O2)cc1 96062617 BXBHGGDBPZBFBI-OAQYLSRUSA-N 464.522 2.640 0 40 JFAB Cc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(Br)cc3)C2)c(C)c1 139064945 XKEOTFCFBXOXSE-INIZCTEOSA-N 488.338 2.741 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O 222628151 IQCWNBVAIMQSFK-QGZVFWFLSA-N 479.574 2.544 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 222844429 FHCDWAIBYSIHEO-GOSISDBHSA-N 483.590 2.778 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 222952976 KLOWVGZCPBSVHP-OAHLLOKOSA-N 469.966 2.799 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 223033167 HEIFPZIGYQPZHW-NRFANRHFSA-N 459.612 2.931 0 40 JFAB C[C@H](CNC(=O)CN(c1ccc(I)cc1)S(C)(=O)=O)c1ccccc1 223773163 FCZWRLBSXTVWLX-CQSZACIVSA-N 472.348 2.977 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O 224045502 VKQDTJRFHHQIJB-GOSISDBHSA-N 493.601 2.934 0 40 JFAB CN(C)S(=O)(=O)c1ccc(OCCNC(=O)[C@H]2CCCN(Cc3ccccc3Cl)C2)cc1 224261183 NPCLTFVSUOUOFY-IBGZPJMESA-N 480.030 2.998 0 40 JFAB O=C(NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(N2CCCCC2)cc1 224461438 ZQLWVEAHPWDTCY-UHFFFAOYSA-N 473.595 2.507 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 224690110 DVSWYAZWLBAZIE-FQEVSTJZSA-N 474.627 2.551 0 40 JFAB CCc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](CC)C(=O)NC)S(C)(=O)=O)cc1 260853856 AYKQMHPGHLFQTM-JOCHJYFZSA-N 459.612 2.611 0 40 JFAB CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 261038771 YHLPPURWVDKDLF-PMACEKPBSA-N 459.612 2.827 0 40 JFAB CCOC(=O)C1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(OCC)c(C)c3)C2)CC1 408561113 QSOUXRYLHDIWHO-LJQANCHMSA-N 466.600 2.596 0 40 JFAB CCc1cc(Br)ccc1NC(=O)COC(=O)[C@H](C)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408652316 CGMVNPIJSCSNKC-JCDILYBXSA-N 475.339 2.689 0 40 JFAB C[C@H](C(=O)Nc1ccccc1C(=O)NC(C)(C)C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 408703038 DGKZOVGMGQNULL-OAHLLOKOSA-N 475.567 2.779 0 40 JFAB O=C1NC(=S)N/C1=C/c1ccc(OCc2ccc(C(=O)O)cc2)c(I)c1 408783222 MNEMDJRSFMCERR-RIYZIHGNSA-N 480.283 2.914 0 40 JFAB CN(C)S(=O)(=O)c1cc(NC(=O)CN2C(=O)c3ccccc3N3C(=O)CC[C@]23C)ccc1Cl 642125858 LQDRZKXUROLKKO-JOCHJYFZSA-N 490.969 2.528 0 40 JFAB C[C@H]1COCCCCC2(CCN(C(=O)CCCOc3ccccc3F)CC2)C(=O)N[C@@H](C)C(=O)N1 643564180 SLYOGPVPMRVNEE-PMACEKPBSA-N 491.604 2.803 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nnc(-c4cccc(C)c4)n3C)CC2)cc1 3389969 UGRCWLIKEJIACC-UHFFFAOYSA-N 485.635 2.724 0 40 JFAB O=C(COC(=O)c1ccccc1C(=O)c1ccc2c(c1)OCCO2)NCc1ccc2c(c1)OCO2 3509611 LEDCQIWVIHVRCK-UHFFFAOYSA-N 475.453 2.891 0 40 JFAB Cn1c(SCC(=O)NCc2cccs2)nnc1-c1ccc(S(=O)(=O)N2CCCC2)cc1 4411627 QELTZFHOJUGTRT-UHFFFAOYSA-N 477.637 2.737 0 40 JFAB O=S(=O)(c1ccccc1F)N1CCC[C@H](c2nc(O)c3nnn(Cc4ccc(F)cc4)c3n2)C1 6161895 KUXUIXQTSBIRKO-HNNXBMFYSA-N 486.504 2.822 0 40 JFAB CCOc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C)C(=O)NCc1ccccc1 6631382 ZXADTILRYYRYGJ-AWEZNQCLSA-N 467.551 2.575 0 40 JFAB C[C@@H](NC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccccc1 8692278 RLEKFLOBAQXHHR-QGZVFWFLSA-N 463.987 2.831 0 40 JFAB CCN1C[C@H](CN(C)C(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)Oc2ccccc21 9117950 DUACRTGJLZJUMT-IBGZPJMESA-N 482.606 2.593 0 40 JFAB CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cccc(C(=O)OC)c1 9260977 WOVOLBYMDNVJFL-UHFFFAOYSA-N 471.514 2.885 0 40 JFAB COc1ccc(N2C(SCC(=O)OCc3ccccc3)=N[C@@H]3CS(=O)(=O)C[C@H]32)c(OC)c1 9303535 JGWBVKZZTOOEFL-IEBWSBKVSA-N 476.576 2.522 0 40 JFAB COc1cccc(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)Nc3cc(OC)c(OC)c(OC)c3)[C@@H]4C2=O)c1 9410209 XNPXWWUGOCDTGN-OALHLCOBSA-N 466.490 2.646 0 40 JFAB C[C@H](c1ccccc1)N1C[C@@H](C(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)CC1=O 9502978 XNODUDMRSRPJCK-PCVQLDBBSA-N 467.591 2.741 0 40 JFAB COc1ccccc1NC(=O)c1ccc(NC(=O)CSc2nnnn2C[C@H]2CCCO2)cc1 9503803 JKLNBNCTIPAIBP-QGZVFWFLSA-N 468.539 2.844 0 40 JFAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C)c(C(=O)NCCC(=O)N2CCCC2)c1 9608099 KGAMVRCVDZANLM-UHFFFAOYSA-N 459.568 2.571 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)NCCc2c[nH]c3ccccc23)cc1 9745197 GHBBCOYGBZPESK-NRFANRHFSA-N 496.633 2.885 0 40 JFAB COc1ccc2cc([C@]3(C)NC(=O)N(CC(=O)N4CCN(c5ccccc5)CC4)C3=O)ccc2c1 9835215 UUIMCRZKPXFMPF-MHZLTWQESA-N 472.545 2.964 0 40 JFAB Cc1cccc(OCCNC(=O)c2ccccc2NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)c1 9872028 ZDZMDQHLAWEDOW-UHFFFAOYSA-N 466.519 2.774 0 40 JFAB COc1ccc([C@H](CNC(=O)N2CCC(NS(=O)(=O)c3ccccc3)CC2)N2CCCC2)cc1 10037567 ARNBSBRAHLFSQF-DEOSSOPVSA-N 486.638 2.985 0 40 JFAB COc1ccc(C(=O)N2CCC[C@@H](C(=O)NCc3ccc(S(N)(=O)=O)s3)C2)c2ccccc12 11205872 OZEOYARNRXFJDQ-OAHLLOKOSA-N 487.603 2.726 0 40 JFAB CC[C@@H](C(=O)NCc1ccc(F)cc1)N(CCc1ccccc1)C(=O)c1snc(C(N)=O)c1N 12472681 WRGMPWWOLBERTE-SFHVURJKSA-N 483.569 2.743 0 40 JFAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)Nc1ccccc1C(N)=O 12778558 WUCCVKDCACOPGR-UHFFFAOYSA-N 451.504 2.798 0 40 JFAB C[C@@H](NC(=O)c1ccc2c(c1)C(=O)N(CCCN1CCOCC1)C2=O)c1ccc(F)cc1F 12800919 BCOJGMUHVSLKPG-OAHLLOKOSA-N 457.477 2.774 0 40 JFAB CN(CC(=O)Nc1ccccc1Br)C(=O)CCNC(=O)c1ccc(F)cc1F 12928722 QDULZYOYSGVFHK-UHFFFAOYSA-N 454.271 2.944 0 40 JFAB CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCC1 13064441 AZJHSFUKERYONS-FQEVSTJZSA-N 496.568 2.745 0 40 JFAB C[C@@H]1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)N(CC(=O)Nc3ccccc3)C3CC3)cc2)C1 13496987 OKOXTLMHBJQSIV-GOSISDBHSA-N 491.635 2.899 0 40 JFAB CCC(C)(C)NC(=O)[C@@H](C(C)C)N(C[C@@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(C)cc1 13502896 YZGAHIDGXFIXCC-SIKLNZKXSA-N 481.659 2.610 0 40 JFAB CC(C)CCOc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3ccc(C(N)=O)cc3)C2=O)cc1 14123126 OKVPRJIWDUEKMS-DEOSSOPVSA-N 452.511 2.616 0 40 JFAB Cc1nc(-c2cc(C)n(CC(=O)NCc3ccccc3S(=O)(=O)N3CCOCC3)c2C)cs1 14251851 IPKGNFJETKFYGA-UHFFFAOYSA-N 488.635 2.874 0 40 JFAB CCCN(CC(=O)NN1C(=O)NC2(CCC(C)CC2)C1=O)Cc1nnc(-c2cccs2)o1 15484185 XFJQIMIJXFDDLV-UHFFFAOYSA-N 460.560 2.542 0 40 JFAB COc1ccccc1NS(=O)(=O)c1cc(C(=O)N2CCN(C(=O)c3ccco3)CC2)ccc1C 15563430 BCCMEQGBBOCCFG-UHFFFAOYSA-N 483.546 2.996 0 40 JFAB CCCCn1c(N)c(N(CCC)C(=O)Cn2c(CSC)nc3ccccc32)c(=O)[nH]c1=O 15704635 NSSLOLXOZQDWLM-UHFFFAOYSA-N 458.588 2.575 0 40 JFAB CCOC(=O)c1sc(NC(=O)Cn2c(=O)c3c(ncn3CC)n(Cc3ccccc3)c2=O)cc1C 16003324 FGGXJQJMLKTTIN-UHFFFAOYSA-N 495.561 2.613 0 40 JFAB C[C@H]1CN(C(=O)Cn2cc(S(=O)(=O)CC(=O)N(C)c3ccccc3)c3ccccc32)C[C@@H](C)O1 17246350 RKXJQPKBBBZAEX-KDURUIRLSA-N 483.590 2.714 0 40 JFAB CCn1c(=O)c(C(=O)CN(Cc2cccs2)C[C@@H]2CCCO2)c(N)n(Cc2ccccc2)c1=O 17307917 SCGRWTYATOAPOX-IBGZPJMESA-N 482.606 2.586 0 40 JFAB COc1cccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCN2CCOCC2)c1OC 20308207 HJKZDUQCQAOFCQ-NRFANRHFSA-N 468.481 2.827 0 40 JFAB COc1cc(C(=O)NCC(=O)NCc2ccc(C(=O)N3CCCC3)cc2)ccc1OC(F)F 21140150 PXJLSZSDIGSQFH-UHFFFAOYSA-N 461.465 2.579 0 40 JFAB C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)OCC(=O)NC13CC4CC(CC(C4)C1)C3)C2=O 21973382 XOLUDADACUJAKF-IKWICQFUSA-N 459.587 2.751 0 40 JFAB COc1ccc(NC(=O)[C@@H](c2ccccc2)N2CCN(CC(=O)N3CCOCC3)CC2)cc1Cl 22789583 MOKLMRICPFGTCI-XMMPIXPASA-N 487.000 2.505 0 40 JFAB CN(CC(=O)Nc1cc2c(cc1Br)OCCO2)S(=O)(=O)c1ccc(F)cc1 23653788 AIEKENGYWHVUFF-UHFFFAOYSA-N 459.293 2.619 0 40 JFAB O=C(CCc1ccc(S(=O)(=O)N2CCCC2)cc1)NCc1ccccc1CN1CCOCC1 23846194 COSQCTQFXVFIOX-UHFFFAOYSA-N 471.623 2.552 0 40 JFAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)C[C@@H]1Sc2ccc(Cl)cc2NC1=O 29073030 GRHUNEQTBLJCTO-KXBFYZLASA-N 497.042 2.974 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)Nc3cccc(NC(=O)NC)c3)c2c1 29159324 WAEIURNOYSTTDA-UHFFFAOYSA-N 471.539 2.562 0 40 JFAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCCN3CCOCC3)c(Cl)c2)cc1 30864559 AIDZTXKTACGEQC-UHFFFAOYSA-N 451.976 2.901 0 40 JFAB Cc1nc2c(C(=O)NC[C@@H]3CCCO3)nc(-c3ccc(F)cc3)cc2n1[C@@H]1CCS(=O)(=O)C1 32616489 VWTPMWSWQSREKN-MSOLQXFVSA-N 472.542 2.814 0 40 JFAB CNS(=O)(=O)c1cc(NC(=O)c2cccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)c2)ccc1C 32678704 XXIHZUFDHIQSLN-IYBDPMFKSA-N 479.624 2.822 0 40 JFAB COc1ccc(S(=O)(=O)NCCC(=O)NC2CCN(Cc3ccc(Cl)cc3)CC2)cc1 32781163 WYCPNZRWCCRHLT-UHFFFAOYSA-N 466.003 2.798 0 40 JFAB CCN1C(=O)/C(=C/c2cn(CC(=O)NCCOC)c3ccc(Br)cc23)N(C)C1=S 39556445 SNXQZSKEZZDJMD-MFOYZWKCSA-N 479.400 2.586 0 40 JFAB Cc1ccccc1CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C/C=C/c2ccccc2)CC1 56952842 MABRUVUFQYKVJH-XYOKQWHBSA-N 470.577 2.767 0 40 JFAB CCS(=O)(=O)c1ccccc1C(=O)Nc1ccc(F)c(NC(=O)CCN2CCOCC2)c1 59286292 OBWMHNILDPJAND-UHFFFAOYSA-N 463.531 2.532 0 40 JFAB O=C1[C@H]2N=NN(Cc3nc(-c4ccccc4Cl)no3)[C@H]2C(=O)N1c1ccc2c(c1)OCO2 101275103 WVUHRSBZCVACMX-DLBZAZTESA-N 452.814 2.612 0 40 JFAB O=C(CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 103048860 PHBNQSWZFSBNQZ-PMACEKPBSA-N 461.584 2.755 0 40 JFAB CS(=O)(=O)N(CC(=O)NCc1ccc(-n2ccnc2)cc1)c1cccc(Br)c1 216302888 QVVLIWGTSVMCOD-UHFFFAOYSA-N 463.357 2.717 0 40 JFAB C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N1CCN(c2cccc(Cl)c2)CC1 222734843 DOQYNCLHUPYLTN-MRXNPFEDSA-N 451.976 2.852 0 40 JFAB COc1ccc(CN(C(=O)COc2ccccc2Cl)[C@H](C)C(=O)NCCN2CCOCC2)cc1 222957600 KTWPSAHRDWFRPR-LJQANCHMSA-N 490.000 2.593 0 40 JFAB CS(=O)(=O)N(CC(=O)NCCOc1ccc2ccccc2c1)c1ccc2c(c1)OCCO2 223603611 GYGSOPSQUBAROO-UHFFFAOYSA-N 456.520 2.572 0 40 JFAB CN1CCN(S(=O)(=O)c2cccc(C(=O)NCc3cccc(CN4CCCCC4)c3)c2)CC1 224688099 QOEYSMYIYNGEHX-UHFFFAOYSA-N 470.639 2.539 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(Cc1ccccc1Cl)S(C)(=O)=O 225309290 JGKNTWDFCABUGY-UHFFFAOYSA-N 470.931 2.544 0 40 JFAB COCCCNC(=O)c1ccccc1NC(=O)CCCN(c1ccccc1F)S(C)(=O)=O 225752365 GXGCUDDAZOBPHH-UHFFFAOYSA-N 465.547 2.777 0 40 JFAB COC(=O)[C@@H]1CN(C(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccccc2)c2ccccc2O1 226026926 QTUTVIUOSPQOBW-QHCPKHFHSA-N 498.532 2.984 0 40 JFAB CC(=O)N1CCN(CC(=O)NCc2nc3ccccc3n2C)C[C@H](Cc2cncc3ccccc23)C1 257295786 QZWBJAMBMISHKB-NRFANRHFSA-N 484.604 2.761 0 40 JFAB COc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1 261059195 NKSGNUTZARCIED-QGZVFWFLSA-N 493.601 2.932 0 40 JFAB C[C@@H](O)CNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cc(Cl)cc(Cl)c3)cc2)C1 408583400 ZPYAIZBZDNLESL-ZIAGYGMSSA-N 480.348 2.861 0 40 JFAB COC(=O)c1cc(NC(=O)[C@@H](C)NS(=O)(=O)c2cc(Cl)ccc2Cl)cc(C(=O)OC)c1 408584975 XHVSGLAIRIVOTR-SNVBAGLBSA-N 489.333 2.872 0 40 JFAB COc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)c(OC)c1 408655982 DXGYZZDWEMUKDL-PCNTZYQVSA-N 476.485 2.811 0 40 JFAB Cc1ccccc1C(=O)NN1C[C@H](C(=O)OCC(=O)Nc2cccc(Cl)c2Cl)CC1=O 408673185 ZHBVJPFVQJHMOJ-CYBMUJFWSA-N 464.305 2.977 0 40 JFAB O=C(NCc1ccccc1CS(=O)(=O)N1CCOCC1)NCC12CC3CC(CC(C3)C1)C2 503566688 ZGEFGGNKWYAURH-UHFFFAOYSA-N 461.628 2.864 0 40 JFAB O=C(c1c2c(nn1[C@H]1CCS(=O)(=O)C1)CCC2)N1CCC[C@H](c2nc3ccccc3o2)C1 585188731 MDIOOFHPFMASPB-HOTGVXAUSA-N 454.552 2.892 0 40 JFAB Cc1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1S(=O)(=O)N1CCOCC1 3349506 FDRLOSYMFADFIY-UHFFFAOYSA-N 457.596 2.595 0 40 JFAB O=C(CSc1nc2ccc(Cl)cc2[nH]1)N1CCN(S(=O)(=O)c2ccccc2)CC1 6148007 NDSNJCJBZNASSK-UHFFFAOYSA-N 450.973 2.842 0 40 JFAB CNC(=O)c1ccc(S(=O)(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)cc1 8720297 AFNSRKOFLGXZGJ-UHFFFAOYSA-N 465.597 2.720 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@@](CC)(c3ccc(F)cc3)C2=O)cc1 8752915 KRRSXYUCHAVMRL-QHCPKHFHSA-N 490.557 2.652 0 40 JFAB COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC3)c2)c1C 8881876 ODKCFVQCIFNTMM-HNNXBMFYSA-N 492.550 2.639 0 40 JFAB O=C(CNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)Nc1ccc(F)cc1 8990774 UPSSLAOMOBDGEG-CQSZACIVSA-N 453.923 2.635 0 40 JFAB O=C(c1cccc(S(=O)(=O)NCc2cccs2)c1)N1CCN(C(=O)c2cccs2)CC1 9337282 IHWKWIXTKSZPEY-UHFFFAOYSA-N 475.617 2.886 0 40 JFAB CCn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)nnc1C1CC1 9512444 OXPDRPSDQFYAOO-UHFFFAOYSA-N 476.049 2.516 0 40 JFAB C[C@H](NC(=O)COc1ccc(I)cc1)c1ccc(S(C)(=O)=O)cc1 10966558 ALUGEDBYAWQCGL-LBPRGKRZSA-N 459.305 2.951 0 40 JFAB O=C(c1cccc(I)c1)N1CCN(c2ccc(N3CCCC3)nn2)CC1 12276900 LPOIEEGIWPGYCK-UHFFFAOYSA-N 463.323 2.644 0 40 JFAB Cc1ccc(F)cc1S(=O)(=O)NCCSc1nnc(CN2CCOCC2)n1-c1ccccc1 12462415 JOSUWWGBGUVDNY-UHFFFAOYSA-N 491.614 2.618 0 40 JFAB Cn1ccnc1[C@@H](NC(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)c1ccccc1F 12520748 HPRZAJUAGYBNQJ-NRFANRHFSA-N 481.553 2.626 0 40 JFAB O=C(CSc1nc2ccccc2c(=O)n1CCCN1CCOCC1)NCCCc1ccccc1 12538842 UKOKPVMPBWKFRT-UHFFFAOYSA-N 480.634 2.960 0 40 JFAB CSc1ccccc1NC(=O)CN(C)CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 12549443 DUKNSQUJQPDLQB-UHFFFAOYSA-N 476.624 2.702 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc([C@@H](C)NC(=O)COc2ccc3c(c2)CCC(=O)N3)cc1 12793992 PKHQHSOAMKEBSO-MRXNPFEDSA-N 459.568 2.858 0 40 JFAB CN(CC(=O)Nc1cccc(F)c1)CC(=O)N1CCN(Cc2c(F)cccc2Cl)CC1 12805971 YUVBKIMDGSHAPJ-UHFFFAOYSA-N 450.917 2.833 0 40 JFAB CCCCNc1nnc(SCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2N(C)C)s1 12823809 YKBYNQUXNPXFML-UHFFFAOYSA-N 472.662 2.797 0 40 JFAB CC(=O)N1CCCc2cc(S(=O)(=O)N3CCN(Cc4nc(-c5ccc(C)cc5)no4)CC3)ccc21 12897598 DJOIWTWQSIPJBP-UHFFFAOYSA-N 495.605 2.851 0 40 JFAB Cc1ccc(-c2noc(CCC(=O)N3CCN(S(=O)(=O)c4ccc(F)cc4F)CC3)n2)cc1 12925288 ZGGVVSSQNLZOCF-UHFFFAOYSA-N 476.505 2.789 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)NC[C@H](c2cccs2)N2CCOCC2)c1 14157922 VZQLEUNQCLURKK-HXUWFJFHSA-N 465.641 2.890 0 40 JFAB COC(=O)[C@@]1(c2ccccc2)OP2(N(C)C)(O[C@@]1(C(=O)OC)c1ccccc1)N(C)CCN2C 16940019 XRWPCEQHIHABIW-DNQXCXABSA-N 489.509 2.737 0 40 JFAB COC(=O)C[C@H](NC(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)c1ccc(Cl)cc1 17587534 POEBSQLHHJTZIS-IBGZPJMESA-N 489.981 2.922 0 40 JFAB O=C(c1ccc(CN2C(=O)CCC2=O)cc1)N1CCN(CCOc2ccc(Cl)cc2)CC1 18121922 RATSDVCCWHFHFL-UHFFFAOYSA-N 455.942 2.826 0 40 JFAB COc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)Cc3nnnn3C[C@H]3CCCO3)cc2c1 19563487 WTTQSPAZSJEXCU-HSZRJFAPSA-N 474.565 2.947 0 40 JFAB COCCN(CCOC)C(=O)[C@@H](C)[C@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccncc3)[C@@H](C)[C@@H]2[C@H]1O 20466986 FUAUSMDWWAWJJB-YGNMXRPASA-N 489.657 2.761 0 40 JFAB biogenic,in-vitro O=C(O)[C@@H](c1c[nH]c2ccc(OCc3ccccc3)cc12)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 20676939 STQXPOUYAJYTCB-NTKDMRAZSA-N 483.590 2.677 0 40 JFAB O=C(CN1CCN(CC(=O)N2CCCC2)CC1)Nc1cc(-c2ccccc2)nn1-c1ccccc1 22921559 ADLXZNRWRFRESM-UHFFFAOYSA-N 472.593 2.718 0 40 JFAB CN(C)S(=O)(=O)c1ccc(CNC(=O)c2ccccc2I)s1 29774999 JDZZUMGFBIEWAC-UHFFFAOYSA-N 450.323 2.533 0 40 JFAB CC[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)C1=O 31635303 CKOUVDBWRILJCS-JOCHJYFZSA-N 458.515 2.661 0 40 JFAB CC(C)c1ccc(-c2nnc(NC(=O)CNC(=O)c3cccc(S(=O)(=O)N(C)C)c3)s2)cc1 32819194 MGZHQMDGFPRYOE-UHFFFAOYSA-N 487.607 2.947 0 40 JFAB COC(=O)c1cc(N2CCOCC2)ccc1NC(=O)Cc1c(C)nc2nc(C(F)(F)F)nn2c1C 32900771 PVQLMSGJVNEDHK-UHFFFAOYSA-N 492.458 2.564 0 40 JFAB CCc1ccc(S(=O)(=O)c2cnc(N3CCC(NC(=O)OC(C)(C)C)CC3)nc2N)cc1 33301993 VLGLEAXLZPSLAN-UHFFFAOYSA-N 461.588 2.948 0 40 JFAB COc1cccc([C@@H]2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)CCC(=O)O)c1OC 57015396 XBVAUGGBRBJGGA-SFHVURJKSA-N 475.523 2.618 0 40 JFAB COc1ccc(CC(=O)NCCN2C(=O)S/C(=C/c3ccc4c(c3)OCO4)C2=O)cc1OC 57328884 XNRJCWPOZSPNKN-RGVLZGJSSA-N 470.503 2.828 0 40 JFAB COC(=O)C1=C(CN2CCN(c3cccc(Cl)c3)CC2)NC(=O)N[C@H]1c1cccc(OC)c1 57414653 FWFKUPGOFUYFKO-QFIPXVFZSA-N 470.957 2.952 0 40 JFAB COc1ccccc1Cn1c(=O)c2sccc2n(CC(=O)Nc2ccc3c(c2)OCO3)c1=O 67205588 GLSPIGGKVFGPKL-UHFFFAOYSA-N 465.487 2.649 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3cccc(C)c3)CC2)NC(=O)N[C@@H]1c1ccccc1OC 67287499 DZOBABDCBKWZEQ-XMMPIXPASA-N 464.566 2.997 0 40 JFAB CCOc1ccccc1N1CCN(c2ncc(S(=O)(=O)c3ccc(OC)cc3)c(N)n2)CC1 71772060 YSUKKTYKNVXVNK-UHFFFAOYSA-N 469.567 2.626 0 40 JFAB COc1cccc(C(=O)Nc2ccc(S(=O)(=O)N3C[C@@H]4C[C@@H](C3)Cn3c4cccc3=O)cc2)c1 102621678 XXPHUUGKFXRLDK-HKUYNNGSSA-N 479.558 2.917 0 40 JFAB COC(=O)[C@H]1CC[C@@]2(O)[C@@H]3CC[C@@]4(O)C[C@@H](OC(C)=O)CC[C@]4(COC(C)=O)[C@H]3CC[C@]12C 118923325 LGILGNKVRXMEMW-ZELHXQMNSA-N 466.571 2.523 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O 222992725 KSZGAYDKJHXDEL-QFIPXVFZSA-N 473.595 2.517 0 40 JFAB C[C@@H](C(=O)NCc1cccc(N2CCCC2=O)c1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 225239372 UYVDTYFFMOITNR-AWEZNQCLSA-N 451.495 2.563 0 40 JFAB CN(C)CCOc1ccccc1C(=O)N(C)C[C@]1(O)CCCN(c2ccnc3ccncc23)C1 257257245 KOSUZVFMFHWQDX-AREMUKBSSA-N 463.582 2.674 0 40 JFAB COc1ccc(C)cc1NC(=O)CN1CC[C@@H]2[C@@H](c3ccccc3)N(C)C[C@]2(NC(C)=O)C1 257288790 PVRZDBDZBWKXIC-QGDZQMKYSA-N 450.583 2.826 0 40 JFAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 260873338 FQSWISVFCMAABW-UXHICEINSA-N 474.627 2.631 0 40 JFAB CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(OC)c1 409157200 UYQHYVZYQCHOMZ-UHFFFAOYSA-N 469.567 2.905 0 40 JFAB O[C@H]1CCN(Cc2cccc(OCCCn3cccn3)c2)C[C@]1(O)COc1ccc(F)cc1 585281740 QNFSSFHHEGRIGV-DQEYMECFSA-N 455.530 2.868 0 40 JFAB COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)Nc3ccc(C(N)=O)cc3)[C@H]21 604404391 GEKUXJNOVXIIJK-DEOSSOPVSA-N 486.484 2.556 0 40 JFAB biogenic COc1cc2ncn([C@@H]3[C@@H](O)[C@H](NC(=O)Nc4cccc(Cl)c4)[C@H]4CO[C@@H]3O4)c2cc1OC 1534639833 JKNWUHWKSBGRCB-SSSFQFABSA-N 474.901 2.554 0 40 JFAB C[C@@H]1CN(CCOc2ccc(CCNC(=O)N3CCC4(CC3)C[C@@H](O)CCO4)cc2)C[C@H]1C 1685931938 MHCRLQCSOPVCAC-XPNTWCBSSA-N 459.631 2.911 0 40 JFAB Cc1noc(C)c1-c1ccc2c(c1)NC(=O)CN1CCN(C(=O)NC3CCCC3)C[C@@H]1CO2 1772594720 UOGRUTOIWVGHRH-LJQANCHMSA-N 453.543 2.928 0 40 JFAB COCCNC(=O)[C@H]1C[C@@H](NCc2ccc(C(F)(F)F)cc2)[C@H](c2cnc(C(C)C)[nH]2)[C@@H]1O 2332241946 QWIWURNNVTUZDI-ONCXSQPRSA-N 468.520 2.937 0 40 JFAB Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)NC(=O)[C@@H]2COc3ccccc3O2)cc1 2651061 QSOPOCNMWSGTLW-NRFANRHFSA-N 466.446 2.510 0 40 JFAB COC(=O)c1sc(NC(=O)c2ccc(Cn3cc(Br)cn3)o2)c(C(N)=O)c1C 2745603 JBTVHIJOCWEHNI-UHFFFAOYSA-N 467.301 2.795 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(F)c3)c(=O)n2[C@H]1c1cccc(OC)c1 8436859 ZSTACHGTOOUKEL-SRKIZSPNSA-N 452.507 2.946 0 40 JFAB Cc1cc(C)n2nc(S[C@@H](C)C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)nc2n1 8621740 VRTPAZCMWTWAEH-HNNXBMFYSA-N 460.585 2.645 0 40 JFAB C[C@H]1CCc2sc(-c3nnc(SCCCn4c(=O)c5c(ncn5C)n(C)c4=O)o3)cc2C1 9058128 RCLMMDDFWDNHEJ-LBPRGKRZSA-N 472.596 2.852 0 40 JFAB COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCC(=O)Nc2ccc(OC)c(OC)c2)C(C)C)c1 9403219 GCWJZOZKVMJKMA-QFIPXVFZSA-N 474.510 2.657 0 40 JFAB C[C@H](OC(=O)c1cc2ccccc2cc1O)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 9440895 WNKVECOGHYCOCM-INIZCTEOSA-N 484.530 2.750 0 40 JFAB O=C1CCCCCN1CCCNC(=O)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 9497501 OSAOKYQACBBKLM-UHFFFAOYSA-N 491.441 2.802 0 40 JFAB CC(C)[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)O[C@@H](C)C(=O)Nc1ccc(Cl)cc1 9690631 IDYGGKCVVGYQHB-SCLBCKFNSA-N 463.943 2.974 0 40 JFAB COc1ccc(-n2c(C)cn3c4c(=O)n(Cc5ccc(F)cc5)c(=O)n(C)c4nc23)c(OC)c1 9829399 HPUGZKRSLGTBQF-UHFFFAOYSA-N 463.469 2.652 0 40 JFAB COc1ccc(NC(SCC(=O)Nc2ccccc2OC)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9974131 SKTBSYLIDPHZBY-UHFFFAOYSA-N 484.534 2.750 0 40 JFAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1 10109603 LIBNRHZVRNNDJG-QFIPXVFZSA-N 482.606 2.936 0 40 JFAB CN(C)S(=O)(=O)N1CCC(C(=O)NCCSCc2ccc(Cl)c(Cl)c2)CC1 10433882 STBPSAAHFDGTGU-UHFFFAOYSA-N 454.445 2.861 0 40 JFAB O=C(NCC(F)(F)F)c1ccccc1NCC(=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 10940867 GTUBVKBOGFUKPC-INIZCTEOSA-N 469.485 2.611 0 40 JFAB Cn1c(=O)[nH]c(=O)c2c1n1c(-c3ccc(Br)cc3)nnc1n2Cc1ccccc1F 10965604 GDXZINLHMXXIEW-UHFFFAOYSA-N 469.274 2.688 0 40 JFAB Cn1cc(C(=O)N2CCN(C(=O)CCc3ccccc3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 11666196 GDWXIIWTXGCOEE-UHFFFAOYSA-N 469.545 2.593 0 40 JFAB COc1ccc(CC[C@@]2(C)NC(=O)N(Cc3nc(N)nc(Nc4ccc(F)cc4)n3)C2=O)cc1 12617238 OKTNZXYLVBIOOI-HSZRJFAPSA-N 465.489 2.788 0 40 JFAB CCCCn1c(N)c(N(CC(C)C)C(=O)C[C@H]2c3ccccc3C=CN2C(C)=O)c(=O)[nH]c1=O 12744957 YQBNNWYWPXWHHH-FQEVSTJZSA-N 467.570 2.872 0 40 JFAB Cc1ccc(O[C@@H](C)C(=O)Nc2cc(S(=O)(=O)N3CCN(C)CC3)ccc2Cl)cc1 12802275 IPQQEHQWPAJHBM-INIZCTEOSA-N 451.976 2.991 0 40 JFAB Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)CCn1cnc2ccccc2c1=O 12929297 ONZBUGWDGWNOPC-UHFFFAOYSA-N 457.328 2.955 0 40 JFAB COc1ccc(COC(=O)Cn2c(=O)c3c(ncn3CC(C)C)n(Cc3ccccc3)c2=O)cc1F 13040734 PFOHAPGBVLEZNC-UHFFFAOYSA-N 494.523 2.955 0 40 JFAB CCOC(=O)c1sc(-c2ccc(Cl)cc2)cc1NC(=O)COC(=O)C1=NNC(=O)CC1 13149041 KREGXQVGVIIFJK-UHFFFAOYSA-N 463.899 2.993 0 40 JFAB COCCN(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCCC1)c1ccc(F)cc1 13507489 CPMZICJZJGXICC-QFIPXVFZSA-N 459.518 2.814 0 40 JFAB COCCNC(=O)[C@H](c1ccccc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1OC 13508700 PXBLNYYWYMVETF-VWLOTQADSA-N 473.533 2.977 0 40 JFAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)ccc1OCC(N)=O 13880867 JCEUICLRABJWSY-VCHYOVAHSA-N 469.519 2.851 0 40 JFAB CCCCOC(=O)c1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 16638984 KLMMXZDNQGEGBK-UHFFFAOYSA-N 464.540 2.920 0 40 JFAB Cc1ccc(S(=O)(=O)Cn2nnnc2[C@H](C(C)C)N2CCN(Cc3ccccc3)CC2)cc1 19211174 KBPKKAWTALTKQV-QHCPKHFHSA-N 468.627 2.928 0 40 JFAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(C)c3)CC2)c1 19867785 QAQTWYVBPGTQHT-UHFFFAOYSA-N 488.562 2.749 0 40 JFAB COc1cc2ncn(CC(=O)NCCC3CCN(Cc4ccccc4)CC3)c(=O)c2cc1OC 20728417 MXMHXKPDFPIZIO-UHFFFAOYSA-N 464.566 2.832 0 40 JFAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)N1CCC(c2nc3ccccc3o2)CC1 21010616 NPKGMCBUWIFEKR-KRWDZBQOSA-N 478.596 2.569 0 40 JFAB C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)OCC(=O)NC13CC4CC(CC(C4)C1)C3)C2=O 21973386 XOLUDADACUJAKF-PIRDJBJRSA-N 459.587 2.751 0 40 JFAB Cc1ccc(-n2nc(C)cc2NC(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCO4)C2=O)cc1 23104523 QJFAHBVTYUDXTH-XMMPIXPASA-N 461.478 2.624 0 40 JFAB COc1cccc(-c2nn(-c3ccc(C)cc3)cc2C(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)c1 23968614 MPLRTBZYTWSZKN-QFIPXVFZSA-N 494.617 2.801 0 40 JFAB Cc1nc(NC(=O)c2nn([C@@H]3CCS(=O)(=O)C3)c3c2CCCC3)sc1C(=O)OCC(C)C 27985802 DLDFLDPJURRBEI-CQSZACIVSA-N 480.612 2.952 0 40 JFAB COc1ccc(-c2nnc(COC(=O)c3cc(S(N)(=O)=O)ccc3Br)o2)cc1 32842598 IYOVWYQGQDALJW-UHFFFAOYSA-N 468.285 2.512 0 40 JFAB COc1cc(C(=O)N[C@@H](C(=O)Nc2cnc3c(c2)c(C)nn3C)C(C)C)cc(OC)c1OC 32899791 CQTYVLPRBNJOGY-LJQANCHMSA-N 455.515 2.696 0 40 JFAB CC(C)(C)C(=O)/C=c1\s/c(=C/c2cccs2)c(=O)n1CC(=O)N1CCc2ccccc21 35339534 HHWTXWUEAPXBBR-MEUPMUBXSA-N 452.601 2.785 0 40 JFAB Cc1cccc(NC(=O)CN2CCN(C(=O)CN3C(=O)N[C@]4(C[C@@H](C)CC(C)(C)C4)C3=O)CC2)c1C 36384542 WRNHTXUYSGZERJ-MYUZEXMDSA-N 497.640 2.523 0 40 JFAB Cc1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)S(C)(=O)=O)c1 44948128 ZBYVPFYNYQEOSU-UHFFFAOYSA-N 474.564 2.596 0 40 JFAB CCOc1ccc([C@@H]2NC(=O)NC(CN3CCN(c4ccccc4C)CC3)=C2C(=O)OC)cc1 57415449 RLYHPWDRYIWQNP-DEOSSOPVSA-N 464.566 2.997 0 40 JFAB CC(=O)c1ccc(S(=O)(=O)NC(=O)c2cnn(-c3ccc(C(F)(F)F)cn3)c2C)cc1 59250658 ALOWZPRSZUEKPM-UHFFFAOYSA-N 452.414 2.916 0 40 JFAB Cc1cccc(CN2CCN(C(=O)COC(=O)[C@@H]3CCCN3C(=O)c3cccs3)CC2)c1 69977715 KBTCOUPOLBSNTP-FQEVSTJZSA-N 455.580 2.549 0 40 JFAB CCOC(=O)c1ccccc1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1 89984894 VQNIHIUAXYSTBZ-UHFFFAOYSA-N 474.535 2.833 0 40 JFAB COc1cc(NC(=O)CSC(=S)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC 113480298 WQMWZEJRVAYIQG-GJZGRUSLSA-N 489.619 2.950 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 222856327 RTHJUAYFLITDJB-QGZVFWFLSA-N 479.574 2.544 0 40 JFAB CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O 222909697 DMISRYZADJWHCY-LJQANCHMSA-N 459.612 2.782 0 40 JFAB CCS(=O)(=O)N(CC(=O)NCCOc1cccc2ccccc12)c1ccc2c(c1)OCO2 223539677 KDGGYLRFJTWVCC-UHFFFAOYSA-N 456.520 2.920 0 40 JFAB CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 224067465 YUSWBHBVFWIOPJ-KRWDZBQOSA-N 496.029 2.711 0 40 JFAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 225084881 DWPOZYMPQSYYRA-RTBURBONSA-N 485.606 2.862 0 40 JFAB CCn1c(=O)sc2cc(NC(=O)[C@H](C)N(c3ccc(OC)c(OC)c3)S(C)(=O)=O)ccc21 225115222 NWTUQARMAMQRHQ-ZDUSSCGKSA-N 479.580 2.893 0 40 JFAB CN1CCN(C(=O)c2ccccc2Cn2cccn2)C[C@H]1C(=O)Nc1cccc(N2CCCC2)c1 257314777 UYKBALMISFEHMI-VWLOTQADSA-N 472.593 2.927 0 40 JFAB CCOC(=O)COc1c(I)cc(/C=C2/NC(=O)N(CC)C2=O)cc1OCC 409231279 JNRBKLREPFJUSP-MDWZMJQESA-N 488.278 2.544 0 40 JFAB COc1ccc(CCC(=O)N2CCO[C@@](COc3ccc(Cl)cc3)(CC(N)=O)C2)cc1OC 585287486 YAIOCFRIUJWALL-DEOSSOPVSA-N 476.957 2.842 0 40 JFAB C[C@@H]1NC(=O)C2(CCCCOCCCNC1=O)CCN(C(=O)COc1ccc(Cl)cc1)CC2 643565001 QIVDZJPSJUISSH-SFHVURJKSA-N 480.005 2.539 0 40 JFAB O=C(CN1CCC[C@]2(C[C@@H](O)[C@H](c3ccccc3)NC2=O)C1)N1CCSc2ccccc21 2037873436 JYAAPRINAVCOJW-PBXXJUDPSA-N 451.592 2.830 0 40 JFAB O=C(CSc1nnc2c(Cl)cc(Cl)cn12)N1CCN(S(=O)(=O)c2ccccc2)CC1 2662319 PEANHJHNIYISMY-UHFFFAOYSA-N 486.406 2.661 0 40 JFAB Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCC(=O)NC(=O)[C@@H]1COc2ccccc2O1 3306370 NMBSBJCIOGRSSF-SFHVURJKSA-N 469.881 2.533 0 40 JFAB COc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC(C)(C)C)c2ccc(O)cc2)c1 6074578 GYFHPZVXADLFQI-LJQANCHMSA-N 497.577 2.841 0 40 JFAB CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)Nc1ccccn1 9060913 PYTLDVIWXTXNNN-LZJOCLMNSA-N 476.574 2.791 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CNc1ccccc1N1CCCCC1 9121319 JINFBCZLDUFXED-UHFFFAOYSA-N 488.610 2.757 0 40 JFAB COc1ccc(NC(=O)Cc2nnc(SCC(=O)N3CCN(c4ccccc4F)CC3)n2C)cc1 9264473 OFCDBENYBGZBKP-UHFFFAOYSA-N 498.584 2.585 0 40 JFAB O=C(c1ccc(Cl)cc1Cl)N(CCS(=O)(=O)N1CCOCC1)Cc1cccnc1 9418635 LJDIMVWZPMMODT-UHFFFAOYSA-N 458.367 2.693 0 40 JFAB COc1ccc(CCNC(=O)C(=O)Nc2sc3c(c2C(=O)O)CC(C)(C)OC3)cc1OC 9435349 VMYFUDDWHLRJCL-UHFFFAOYSA-N 462.524 2.612 0 40 JFAB CCOC(=O)N1CCN(C(=O)CSc2nnc(NC(=O)Nc3ccc(C)cc3)s2)CC1 9743429 BWHSGXPIMRVSCM-UHFFFAOYSA-N 464.573 2.883 0 40 JFAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 12853651 HMQCXPUPEOMRHO-OAQYLSRUSA-N 473.526 2.749 0 40 JFAB COCCCN(C(=O)Cc1coc2cc(OC)ccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 13055823 FPTXKGJFOFOQCR-UHFFFAOYSA-N 492.532 2.534 0 40 JFAB CCS(=O)(=O)N(CC(=O)NCCSCc1ccccc1C)c1ccc2c(c1)OCO2 14399245 XNUVWXCDJCUQJT-UHFFFAOYSA-N 450.582 2.929 0 40 JFAB COc1ccc(NC(=O)CSc2nnc(Cc3cc(=O)[nH]c(=O)[nH]3)n2-c2cc(C)ccc2C)cc1 17026651 HUUHQKAFEXYLSK-UHFFFAOYSA-N 492.561 2.591 0 40 JFAB O=C(C[C@@H]1C(=O)N(CCN2CCOCC2)c2nc3ccccc3n21)Nc1ccc(F)c(F)c1 19817477 YLUNHDOKIKSFJY-HXUWFJFHSA-N 455.465 2.563 0 40 JFAB CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(NCCN5CCOCC5)ncnc4c23)CO1 19939212 SDINLSRHPVITGT-UHFFFAOYSA-N 484.626 2.672 0 40 JFAB COc1ccc(S[C@H](C)C(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)cc1 20040845 WPBPTMBFXZHGNF-OAHLLOKOSA-N 466.581 2.844 0 40 JFAB CC[C@H](C(=O)Nc1cc(S(=O)(=O)NC(C)C)ccc1OC)N(c1ccc(C)cc1)S(C)(=O)=O 20490734 JGXMNCFTZWYUKT-HXUWFJFHSA-N 497.639 2.874 0 40 JFAB CSc1ncc(C(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1-c1ccc(F)cc1 22007393 AFFRSVRYZYEAGU-UHFFFAOYSA-N 490.582 2.684 0 40 JFAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2cccnc2)cc1C 22268216 ZRJFLWJPCDNNNI-JOCHJYFZSA-N 453.564 2.995 0 40 JFAB CCOC(=O)c1ccccc1NS(=O)(=O)c1ccc(SC)c(C(=O)N2CCOCC2)c1 26117078 MEHXTDHUIXPQOK-UHFFFAOYSA-N 464.565 2.858 0 40 JFAB Cn1cccc1C(=O)NC(=O)CSc1nnc(CN2CCCCC2)n1Cc1ccccc1 26236909 YZNOULGXZROEKD-UHFFFAOYSA-N 452.584 2.700 0 40 JFAB O=C(NCc1cccc(N2CCCC2=O)c1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 31778812 BAXLPGCAXKVXLM-SFHVURJKSA-N 459.543 2.670 0 40 JFAB CN(C1CCCCC1)S(=O)(=O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 32770663 GUVNRSUTKDUQIK-UHFFFAOYSA-N 469.551 2.521 0 40 JFAB COCCCN1C(=O)c2ccc(C(=O)N[C@@H](c3cccc(F)c3)c3nccn3C)cc2C1=O 32842290 QHTFNIWWCOSXIY-FQEVSTJZSA-N 450.470 2.711 0 40 JFAB CC1CCN(S(=O)(=O)N2CCN(C(=O)c3ccccc3C(=O)c3ccc(F)c(F)c3)CC2)CC1 32915164 PNKZIOXNBHGEHW-UHFFFAOYSA-N 491.560 2.930 0 40 JFAB CCn1nc(C)c2c1c(=O)n(Cc1ccccc1)c(=O)n2CC(=O)Nc1cc(F)ccc1F 35374050 HFEBVFFYIHATJV-UHFFFAOYSA-N 453.449 2.653 0 40 JFAB CS(=O)(=O)N1C[C@@H](C(=O)NCc2cccc(CN3CCCC3)c2)Oc2ccc(Cl)cc21 38831890 SFKMPKXLTAMRCU-NRFANRHFSA-N 463.987 2.779 0 40 JFAB C[C@H]1CCCCN1S(=O)(=O)c1ccc2c(cnc(=O)n2CC(=O)NCc2ccc(Cl)cc2)c1 71772656 DUCUOYHKRVEQEM-INIZCTEOSA-N 488.997 2.929 0 40 JFAB COc1ccc(OC)c2c1s/c(=N\C(=O)c1ccc(S(=O)(=O)N3CCCC3)cc1)n2C 100823941 UPCHNJBELNKUAO-DQRAZIAOSA-N 461.565 2.783 0 40 JFAB COc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3Cc3nc(-c4cccc(Cl)c4)no3)C2=O)cc1OC 101277542 KSPUHRDBKBCIPK-MSOLQXFVSA-N 468.857 2.901 0 40 JFAB O=C(O)CN1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5ccc(Cl)cc5)[C@H]34)[C@@H]2C1=O 217630086 FXXPMNMDMFDBKP-PYUNUYJDSA-N 476.963 2.648 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 222528885 SAWJHEJDIACEMK-QGZVFWFLSA-N 466.003 2.904 0 40 JFAB NC(=O)Cc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc4ccccc4c3)C2)cc1 222554357 ZVNRTACTJOOYTE-FQEVSTJZSA-N 451.548 2.907 0 40 JFAB C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1nc(-c2cccc(Cl)c2)no1 223140294 DDMJOSRKMOKWNB-ZDUSSCGKSA-N 464.931 2.870 0 40 JFAB O=C(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(Cn2ccnc2)cc1 224422369 OIUJQHGGCXGJIG-UHFFFAOYSA-N 468.579 2.915 0 40 JFAB Cc1cc(C)cc(N(CCCC(=O)NCc2ccccc2CN2CCOCC2)S(C)(=O)=O)c1 224820203 VGXCODQYWCBORF-UHFFFAOYSA-N 473.639 2.998 0 40 JFAB Cc1cncc(CN2CCO[C@@](COc3ccc(Cl)cc3)(CC(=O)N3CCN(C)CC3)C2)c1 257304825 SNHLGCRPTHXEMS-VWLOTQADSA-N 473.017 2.858 0 40 JFAB Cn1ccc(C(=O)Nc2ccccc2C(=O)N2CC[C@]3(CN(CCc4ccccc4)C(=O)O3)C2)n1 257337698 YUACVSRWKGPLDJ-AREMUKBSSA-N 473.533 2.952 0 40 JFAB Cc1ccc(N(CC(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)S(C)(=O)=O)c(C)c1 408625600 VQLMFXOVLLFOBS-SFHVURJKSA-N 459.568 2.617 0 40 JFAB O[C@H]1CCN(Cc2cccc(OCCn3ccnc3)c2)C[C@]1(O)COc1cccc(Cl)c1 585281394 IYGPQPBTQQDSAV-ZEQRLZLVSA-N 457.958 2.992 0 40 JFAB O=C(Nc1ccc(F)cc1F)N1C[C@@H]2OCCS(=O)(=O)N(Cc3cccc(F)c3)[C@@H]2C1 1534645938 WMEQIBRNEAJZSO-MOPGFXCFSA-N 455.458 2.551 0 40 JFAB Cc1noc(C)c1-c1ccc2c(c1)NC(=O)CN1CCN(C(=O)c3nccs3)C[C@@H]1CO2 1772594612 PSLVWRINFICSII-MRXNPFEDSA-N 453.524 2.572 0 40 JFAB Cc1ccc(Cn2c(SCC(=O)c3ccccc3F)nc3c2c(=O)n(C)c(=O)n3C)cc1 930507 UWKWVBJECXUDIK-UHFFFAOYSA-N 452.511 2.905 0 40 JFAB CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)sc(C)c1C 3498073 FVYZUPGFRUNJKL-UHFFFAOYSA-N 474.944 2.638 0 40 JFAB CC(C)C(=O)OC[C@H]1O[C@@H](n2cnc3c(=S)nc[nH]c32)[C@@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C 4895991 GCIQCTFDWHVXEW-JNNRSPCRSA-N 494.570 2.721 0 40 JFAB CN(C)c1ccc(C(=O)N[C@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5ccc(N(C)C)cc5)n4)CO[C@H]23)cc1 5397852 DIRATGWTNFUXIT-CXSMSNRLSA-N 488.592 2.652 0 40 JFAB biogenic,in-vitro CC[C@H](C(=O)NC(C)(C)C)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1ccc(OC)cc1OC 6632178 LCTSCJPIUAJTIK-QGZVFWFLSA-N 484.557 2.985 0 40 JFAB Cc1ccc(CN2CCC(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)cc1 9063125 WDOLONFNTUJMEF-UHFFFAOYSA-N 457.596 2.867 0 40 JFAB CCn1cnc2c1c(=O)n(CC(=O)Nc1cccc(Br)c1)c(=O)n2Cc1ccccc1 9128008 CYMJEHUHSYUKAR-UHFFFAOYSA-N 482.338 2.829 0 40 JFAB C[C@H]1Oc2c(C(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)OCCCO5)CC3)cccc2[C@H]1C 9414188 UJKCKERQJJJJLP-DLBZAZTESA-N 472.563 2.879 0 40 JFAB Cc1cccc(NS(=O)(=O)c2cccc(C(=O)OCC(=O)Nc3sccc3C(N)=O)c2)c1 9464254 KMRJDNLQMKLBNP-UHFFFAOYSA-N 473.532 2.752 0 40 JFAB O=C(c1csc2c1CCCC2)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9468258 JLQMFKMXHJJFSD-UHFFFAOYSA-N 462.593 2.935 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=S)NCc2ccco2)c1 9511959 IHCJTLKXNOFMOM-UHFFFAOYSA-N 452.602 2.633 0 40 JFAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nn2c(=O)c(C(C)(C)C)nnc2s1 9585730 XIGWAPONMZLEFU-LLVKDONJSA-N 458.569 2.700 0 40 JFAB CCn1c(SCC(=O)O[C@H](C(=O)NC(=O)NC)c2ccccc2)nnc1-c1cccs1 9589091 CCTYHRKDBVSKNW-INIZCTEOSA-N 459.553 2.859 0 40 JFAB O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1cccc(S(=O)(=O)NCc2ccco2)c1 9664170 RWNHUVFRVYBWAN-UHFFFAOYSA-N 489.575 2.795 0 40 JFAB COc1ccc(C(=O)Nc2ccccc2N2CCN(S(C)(=O)=O)CC2)cc1Br 9669084 RGYGNVMOHPHRPS-UHFFFAOYSA-N 468.373 2.792 0 40 JFAB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1ccc(S(=O)(=O)C(F)F)cc1 9684976 GHZPQEFUMTXHGQ-UHFFFAOYSA-N 453.467 2.742 0 40 JFAB CCOC(=O)Cn1c(=O)c2c(nc3n(-c4cc(C)ccc4OC)c(-c4ccccc4)cn23)n(C)c1=O 9713441 DDPABFPKAGCXHC-UHFFFAOYSA-N 487.516 2.686 0 40 JFAB CCn1c(CSc2nnc(-c3cccnc3)o2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9790290 DFIYPNWFTYXIQB-UHFFFAOYSA-N 486.579 2.814 0 40 JFAB CCCCn1c(N)c(N(C)C(=O)/C=C/c2ccc(OCc3c(C)noc3C)c(OC)c2)c(=O)[nH]c1=O 9988868 QDKZUZBHKKWLCY-PKNBQFBNSA-N 497.552 2.788 0 40 JFAB Cn1/c(=N\C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc2cc3c(cc21)OCO3 12080585 HNFHYNYLXOIMKA-QURGRASLSA-N 459.549 2.884 0 40 JFAB COc1ccc(C(=O)C2CCN(C(=O)[C@@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)CC2)cc1 12739344 DGXRIIBXZQBKKP-LJQANCHMSA-N 464.518 2.941 0 40 JFAB Cc1ccc(S(=O)(=O)NCCC(=O)OCc2nc3ccccc3c(=O)n2Cc2ccco2)cc1 12770078 FYKATFAOQWLZDH-UHFFFAOYSA-N 481.530 2.758 0 40 JFAB CCOC(=O)c1[nH]c(C)c(C(=O)OCC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)c1C 14083197 BJUKZTQOHILAGT-UHFFFAOYSA-N 456.904 2.661 0 40 JFAB C[C@H]1CCc2c(sc3nnn(CCn4nnc5sc6c(c5c4=O)CC[C@@H](C)C6)c(=O)c23)C1 16810062 IRRRDEUVLLRPON-TXEJJXNPSA-N 468.608 2.969 0 40 JFAB COc1cc2cc(CN(CCCN3CCOCC3)C(=S)NCC(C)C)c(=O)[nH]c2cc1OC 19941020 HZFQKOTUIIARLF-UHFFFAOYSA-N 476.643 2.600 0 40 JFAB CS(=O)(=O)N1C[C@H](C(=O)Nc2ccccc2C(=O)NCCc2ccccc2)Oc2ccccc21 20109008 QYCSTHDKTOCJTO-HSZRJFAPSA-N 479.558 2.825 0 40 JFAB O=C(NCc1cccs1)C(=O)NC[C@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1 22851315 GLWWBWGNZFDFCW-JOCHJYFZSA-N 492.601 2.773 0 40 JFAB COc1ccc(N(Cc2cccs2)C(=O)CN2CCN(CC(=O)N3CCCC3)CC2)cc1 22921768 AKLDGEOTAVLVFK-UHFFFAOYSA-N 456.612 2.530 0 40 JFAB CCCn1c(SCc2cccc(S(=O)(=O)N(C)C)c2)nc2cc(S(N)(=O)=O)ccc21 23044349 LSDJDUQBADNHDT-UHFFFAOYSA-N 468.626 2.636 0 40 JFAB Nc1nc(CSCC(=O)N2CCN(c3ccccc3)CC2)nc(Nc2ccc(F)cc2)n1 25690688 WIRFRGQSLOYGRQ-UHFFFAOYSA-N 453.547 2.919 0 40 JFAB Cc1cc(N2CCN(C)CC2)ccc1NC(=O)CCNS(=O)(=O)c1ccc(Cl)cc1 26568190 RHXZQTUQBLKYEV-UHFFFAOYSA-N 450.992 2.707 0 40 JFAB C[C@@H](CCN1CCN(c2ccccc2)CC1)NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1 32916680 RXITYGCQYYOARF-NRFANRHFSA-N 470.639 2.802 0 40 JFAB O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)Nc1ccc2c(c1)CCC2 34854206 VNMWMMVGWQOEOW-UHFFFAOYSA-N 478.412 2.883 0 40 JFAB COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)NCc2ccccc2)ccc1OCC(=O)OC(C)C 36612707 ZULKUIQCXBREST-HSZRJFAPSA-N 467.522 2.970 0 40 JFAB Cc1cc(NC(=O)COc2ccccc2[C@H]2CC(=O)N=C3NC=NN32)ccc1Br 38206929 RBEFPHXFYUPUMQ-MRXNPFEDSA-N 456.300 2.951 0 40 JFAB O=C(CN1CCN(CC(=O)Nc2cccc(CN3CCSCC3)c2)CC1)Nc1ccc(F)cc1 62588267 ZBUIADQZCZZALQ-UHFFFAOYSA-N 485.629 2.569 0 40 JFAB COc1ccc(-c2cc(C(=O)Nc3ccc4c(c3)C(=O)N3CCC[C@H]3C(=O)N4)[nH]n2)cc1OC 96115249 TYKRYDMTOWJCQH-IBGZPJMESA-N 461.478 2.903 0 40 JFAB biogenic Cc1nnc(SCC(=O)N2N=C3/C(=C\c4ccco4)CCC[C@H]3[C@@H]2c2ccco2)n(N)c1=O 96481991 ODXVKEYEOKKENX-ROQZPYQZSA-N 466.523 2.762 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(I)cc1 222865912 IHLQPDIOIOMBJU-AWEZNQCLSA-N 482.318 2.842 0 40 JFAB CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 222890285 QTGKIZHUEJOEAY-OAHLLOKOSA-N 486.421 2.965 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 223698651 WSQSEOGHNBONDE-MRXNPFEDSA-N 482.002 2.668 0 40 JFAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225081462 MPTYMFXJGSYJQA-KIZRIRGWSA-N 453.583 2.968 0 40 JFAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O 225357523 OQEDSJXVCSSEGF-RTBURBONSA-N 475.611 2.793 0 40 JFAB CCn1c(=O)sc2cc(S(=O)(=O)Nc3ccccc3C(=O)NC[C@@H]3CCCO3)ccc21 225694777 HLERGQKTEPYQGH-AWEZNQCLSA-N 461.565 2.793 0 40 JFAB CCOC(=O)COc1ccc(NC(=O)[C@@]2(C)CCCN(c3ccc(OC)cc3)S2(=O)=O)cc1 225951974 WMIHCJCTXFUEIE-HSZRJFAPSA-N 476.551 2.965 0 40 JFAB CC(C)c1nccn1-c1cccc([C@@H]2CCCN2C(=O)CCC(=O)N2CCNC(=O)C2(C)C)n1 257276999 NWAREGBFGVTFGB-IBGZPJMESA-N 466.586 2.571 0 40 JFAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(Cl)c1OCc1cccc(C(=O)O)c1 408589190 DFLJXASQGHJXFR-LZYBPNLTSA-N 474.853 2.993 0 40 JFAB CCOC(=O)c1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(C(=O)OC)cc2)cc1 408669119 WOCBHQMSMZXSHI-UHFFFAOYSA-N 470.478 2.941 0 40 JFAB C[C@@H](C(=O)Nc1ccccc1C(=O)NC(C)(C)C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 408703037 DGKZOVGMGQNULL-HNNXBMFYSA-N 475.567 2.779 0 40 JFAB CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccc(OC)cc3)c2=O)=N[C@H]1c1ccc(O)c(OC)c1 408730241 GEXFNTQKJBMAIS-AFHVAHMMSA-N 480.542 2.630 0 40 JFAB O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1)N1CCN(Cc2ccccc2)CC1 409197665 LPRUHGICBJOFER-UHFFFAOYSA-N 479.602 2.888 0 40 JFAB COc1cccc(/C=C2\NC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)c1O[C@@H](C)C(=O)O 409231417 KAZFKDIMAHDSAH-KPENOIPVSA-N 473.869 2.732 0 40 JFAB COc1ccc(CCNC(=O)CSc2n[nH]c([C@H]3COc4ccccc4O3)n2)cc1OC 524733859 WEPLJGGEKMKMIW-LJQANCHMSA-N 456.524 2.785 0 40 JFAB C[C@@]1(c2ccc(CNC(=O)N3CCC(c4nc(-c5ccccc5)no4)CC3)cc2)NC(=O)NC1=O 590983926 GPLAENJXIPPRQF-VWLOTQADSA-N 474.521 2.880 0 40 JFAB CN(C)CCCNC(=O)Cc1ccc2c(c1)CN(Cc1ccccc1)CC(=O)NCCCCCO2 643571625 NIMLJYYMGYKJFO-UHFFFAOYSA-N 480.653 2.978 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(F)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC 1062113 OYGJAVOFBMWGNO-ZRELAVNMSA-N 482.533 2.955 0 40 JFAB CCOC(=O)CSC1=Nc2ccccc2C2=N[C@H](CC(=O)NCc3cccs3)C(=O)N12 2967719 LWQVIAYPNOKQSC-MRXNPFEDSA-N 456.549 2.709 0 40 JFAB COC(=O)c1ccc(Cn2nnc3c(sc4nc(N5CCOCC5)c5c(c43)CCCC5)c2=O)o1 4337944 CSWMIJQCYPEOLB-UHFFFAOYSA-N 481.534 2.545 0 40 JFAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CC[C@]3(O)CCCC[C@@H]3C2)cc1 8619762 OKWKOOCCWHZTRK-QFZRFWILSA-N 472.607 2.738 0 40 JFAB CCOc1ccc(NC(=O)c2ccc(NC(=O)CN3C(=O)N[C@@](C)(C4CC4)C3=O)cc2)cc1 9155955 QRCNYXXZTWOVFX-DEOSSOPVSA-N 450.495 2.997 0 40 JFAB Cn1c(CCNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1nnc(C2CC2)s1 9329112 OOVQGXHISJGMOR-UHFFFAOYSA-N 478.003 2.901 0 40 JFAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)[C@H]2CC(=O)N(c3ccc(OC)cc3OC)C2)c1 9544486 DONVGDICBAKRMZ-INIZCTEOSA-N 475.567 2.726 0 40 JFAB CCCN(CC(=O)Nc1cccc(S(N)(=O)=O)c1)CC(=O)Nc1cc(Cl)ccc1Cl 9590735 WMYNQRJHOXELST-UHFFFAOYSA-N 473.382 2.930 0 40 JFAB CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)CCC(=O)c2cccs2)cc1 9962819 ZNSWJSQSHHWLRI-CQSZACIVSA-N 452.554 2.968 0 40 JFAB COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc(F)ccc3OC)CC2)cc1OC 10303109 NZTXYENPMRCMLR-UHFFFAOYSA-N 452.504 2.891 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc2nnc(SCCCn3c(=O)[nH]c4ccccc43)n2c1 11181149 COLKUZBQLJWWKQ-UHFFFAOYSA-N 460.585 2.585 0 40 JFAB CC(C)Oc1ccc(NC(=O)c2cc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)ccc2F)cc1 12031381 UCYZVFQTSJRHEA-QGZVFWFLSA-N 455.529 2.826 0 40 JFAB O=C(c1ccccc1)N1CCN(S(=O)(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)CC1 12375898 SHPSSEOIZOTJJR-UHFFFAOYSA-N 485.587 2.634 0 40 JFAB Cc1ccc(Cn2c(N3CCN(C/C=C/c4ccccc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)cc1 12531576 GPWIHXSQOHAMFK-RMKNXTFCSA-N 470.577 2.615 0 40 JFAB CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2n[nH]c(N)n2)c1 12648752 XXMCYGFGLLGZMU-UHFFFAOYSA-N 466.976 2.986 0 40 JFAB CCCn1c(=O)n(CCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c2ccccc21 12757825 LOFWZUINKKHOIX-UHFFFAOYSA-N 491.013 2.790 0 40 JFAB O=C(c1c(F)cccc1Cl)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 12866865 GNRYWYSICXITFJ-UHFFFAOYSA-N 454.907 2.787 0 40 JFAB O=C(O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O 12889102 IRCQFUHIQSERPP-DNQXCXABSA-N 496.523 2.767 0 40 JFAB biogenic Cc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2ccccc2n1 13026746 FQWKTKZTIPQWMJ-UHFFFAOYSA-N 458.565 2.690 0 40 JFAB Cc1ccc(-c2noc([C@@H]3CCCN(S(=O)(=O)c4ccc(S(=O)(=O)NC5CC5)cc4)C3)n2)o1 13083995 KYQYIJXZWTVBPM-OAHLLOKOSA-N 492.579 2.647 0 40 JFAB Cc1cccc(C)c1-n1nnnc1SCC(=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 13150067 IABZATNAHMACGA-SFHVURJKSA-N 457.581 2.592 0 40 JFAB Cc1ccc(C)c(N(CC(=O)NCc2ccco2)C(=O)CNS(=O)(=O)c2ccccc2)c1 13151039 ANGDOEUSTASLNT-UHFFFAOYSA-N 455.536 2.524 0 40 JFAB COCCn1nnnc1[C@H](c1ccc(O)cc1)N1CCN(c2nc3ccccc3s2)CC1 13496445 OWYCVNPJLCNPIL-FQEVSTJZSA-N 451.556 2.546 0 40 JFAB COc1ccccc1N1CCN(S(=O)(=O)c2cc(C)n(S(=O)(=O)c3ccccc3)c2C)CC1 13586007 CNCDIMOZVHWAKK-UHFFFAOYSA-N 489.619 2.861 0 40 JFAB Cc1c(Cl)cccc1NC(=O)Cn1c(=O)n(CC(=O)N2CCCCC2)c(=O)c2sccc21 13607987 GAFKOSXDQWVDDQ-UHFFFAOYSA-N 474.970 2.838 0 40 JFAB CCN1CCN(C(=O)[C@@H](C)OC(=O)c2ccc(Cl)c(S(=O)(=O)NCc3ccccc3)c2)CC1 14171567 GEXAMMYYOXFHDA-QGZVFWFLSA-N 494.013 2.528 0 40 JFAB Cc1ccc(N(Cc2nnc(SCC(=O)N(C)C3CCCCC3)n2C)S(C)(=O)=O)cc1 15019676 WSXJOBPEECEQFD-UHFFFAOYSA-N 465.645 2.973 0 40 JFAB Cc1cc(C)cc(OCCN(C)[C@H](C)C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c1 15103252 YBGWWHMYTXKQGC-OAQYLSRUSA-N 489.638 2.971 0 40 JFAB COc1ccc(SCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1OC 20484711 XOJPQYSPWKFZLN-UHFFFAOYSA-N 450.582 2.637 0 40 JFAB COc1ccc(N(CC(=O)NCc2ccc3c(c2)OCO3)S(=O)(=O)c2ccccc2)cc1 23160885 WAEUUXUSUBUXCW-UHFFFAOYSA-N 454.504 2.936 0 40 JFAB COc1ccc(N2C(=O)C(=O)N(CN3CCN(Cc4cccc5ccccc45)CC3)C2=O)cc1 23257715 OQCXJRWEERWZCN-UHFFFAOYSA-N 458.518 2.919 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCCN(Cn2nc(C(C)C)n(C3CC3)c2=S)CC1 25059343 KFYRRZWVHNFUKV-UHFFFAOYSA-N 454.622 2.831 0 40 JFAB CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)/C=C/c1ccc(-c2ccccc2F)s1 32753444 MHCVLWXCJLORTB-HQPKTYMTSA-N 450.557 2.719 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)C3CCN(c4ccccn4)CC3)CC2)cc1 58175034 URQCGPIGNMPCKV-UHFFFAOYSA-N 472.611 2.618 0 40 JFAB COc1cccc(CNC(=O)Cn2c(=O)n(CCc3cccs3)c(=O)c3sccc32)c1OC 67218690 MDPPUHYGCORTGB-UHFFFAOYSA-N 485.587 2.863 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1 72283527 OKVGOUFMQPYYEG-UHFFFAOYSA-N 473.532 2.565 0 40 JFAB CCn1c(S[C@H](C(=O)N2CCN(c3ncccn3)CC2)C(C)C)nnc1-c1ccncc1 78265929 UCZVCDQAPCYGIE-SFHVURJKSA-N 452.588 2.616 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)N(CCO)C[C@@H](O)Cn2c3ccccc3c3ccccc32)cc1 95116869 WXZFUTCQOBPRQU-HXUWFJFHSA-N 481.574 2.797 0 40 JFAB COc1ccc(CNC(=O)[C@H]2Cn3ccnc3C3(CCN(Cc4nccs4)CC3)O2)cc1 96036690 FHOGHPZVRKBSIT-LJQANCHMSA-N 453.568 2.555 0 40 JFAB O=C(O)COCC(=O)N1C[C@@H]2C[C@H]1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1ccccc1O2 96111761 UPPUSJROUIHVCU-WMZOPIPTSA-N 494.422 2.582 0 40 JFAB biogenic,in-vitro COc1cc(-c2coc3ccc(OCC(=O)N[C@@H]4CCS(=O)(=O)C4)cc23)cc(OC)c1OC 96231263 CMNUCDIJPPYPBV-OAHLLOKOSA-N 475.519 2.808 0 40 JFAB COc1cc(Cl)ccc1C(=O)N1CCN(C(=O)c2nnn3c2CO[C@H](c2ccccc2)C3)CC1 97161499 NESBBZIOUNAKHG-NRFANRHFSA-N 481.940 2.810 0 40 JFAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)CCN3C(=O)[C@H]4CC=CC[C@@H]4C3=O)cc2)C1 102403647 CFLWWCRRGAVBEO-JWWGGVBKSA-N 473.595 2.633 0 40 JFAB CCOC(=O)C1=C(COC(=O)C23C[C@@H]4C[C@H](CC(Br)(C4)C2)C3)NC(=O)N[C@H]1C 102538792 JLCDHDVTNDALNE-KUVIFKTISA-N 455.349 2.782 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 222577560 AIMOSRBONDJTQQ-QGZVFWFLSA-N 466.003 2.904 0 40 JFAB Cc1cccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(CC(N)=O)cc3)cc2)c1 222691765 AUFGMQAVBGNKJK-UHFFFAOYSA-N 453.520 2.841 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 223210519 PEJKJYUINYULOR-IBGZPJMESA-N 469.966 2.799 0 40 JFAB CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 223496734 ISMDVZDHWIGFCR-HXUWFJFHSA-N 466.003 2.556 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C 223879211 XQOKJXNVGIFWKX-QGZVFWFLSA-N 496.580 2.521 0 40 JFAB Cc1cccc(CN(C(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)[C@@H](C)C(=O)NCC(C)C)c1 224166518 YBNUYYHMVONNRO-ILWGZMRPSA-N 453.583 2.826 0 40 JFAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 225082404 NUPVZDFLSHARQF-JOCHJYFZSA-N 475.611 2.795 0 40 JFAB COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C)ccc1NS(C)(=O)=O 225432286 MEANDRFYLAGZCQ-UXHICEINSA-N 457.581 2.977 0 40 JFAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C 225587712 PNDNXBXFDSMEIA-KRWDZBQOSA-N 496.580 2.520 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3c(OC)cccc3OC)CC2)cc1C 226080383 LNJHTGZHQULDDL-UHFFFAOYSA-N 462.568 2.738 0 40 JFAB COC(=O)[C@]1(CCSC)N[C@H](c2cccs2)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21 229934313 CXLBCXITWVXHHO-FZONSQQESA-N 488.587 2.634 0 40 JFAB CC(=O)N1CCN(C(=O)c2ccc(-n3cccn3)nc2)C[C@H](Cc2cccc3ncccc23)C1 257224750 FDFAWMRHMLORNZ-HXUWFJFHSA-N 454.534 2.979 0 40 JFAB CN(C)c1ncc(-c2ccc(Cl)cc2)c([C@H]2CCCN(C(=O)[C@H]3CCC(=O)NC(=O)N3)C2)n1 257309526 UBHBWCDZJYEYDA-MAUKXSAKSA-N 470.961 2.557 0 40 JFAB CNC(=O)c1cccc([C@@H]2CN(C(C)=O)CCN2C(=O)c2cccnc2Oc2ccc(C)nc2)c1 257317860 VLMLGGUQXJLZGG-QHCPKHFHSA-N 473.533 2.983 0 40 JFAB COCc1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]3C2=O)[C@H]2C(=O)N(c3cccc(COC)c3)C(=O)[C@H]42)c1 408723742 HVVWFACYFBIXKA-NLCRGRMESA-N 486.524 2.707 0 40 JFAB O=C(c1c(NS(=O)(=O)c2ccc3c(c2)OCCO3)sc2c1CCCC2)N1CCOCC1 3443689 PNRZUATYNRUWOG-UHFFFAOYSA-N 464.565 2.671 0 40 JFAB COc1ccc(-c2nc3n(n2)[C@H](c2cc(OC)c(OC)c(OC)c2)C(C(N)=O)=C(C)N3)cc1 4574584 AHDAVRTXLOTRLK-LJQANCHMSA-N 451.483 2.754 0 40 JFAB CC(C)(CC(=O)O)CC(=O)N[C@H]1C[C@H]2C(=O)Nc3ccc(-c4cccs4)cc3C(=O)N2C1 8299905 WKYIPGAEYDGMBU-YOEHRIQHSA-N 455.536 2.958 0 40 JFAB biogenic,in-vitro COc1cccc2sc(N3CCN(C(=O)CCS(=O)(=O)c4ccc(F)cc4)CC3)nc12 8601733 LFFPRLZXHLNLCQ-UHFFFAOYSA-N 463.556 2.957 0 40 JFAB CN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2nc(S(C)(=O)=O)ncc2Cl)cc1 8611924 GVDDPQRQWABRJN-UHFFFAOYSA-N 480.955 2.611 0 40 JFAB aggregator CC(=O)c1cccc(NC(=O)Cn2c(=O)c3c(ncn3CC(C)C)n(Cc3ccccc3)c2=O)c1 9119944 VWYHVZCACGGNSW-UHFFFAOYSA-N 473.533 2.905 0 40 JFAB O=C(CSc1nc2ccccc2c(=O)[nH]1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 9390374 CRDCTLVXFMYIEY-UHFFFAOYSA-N 458.565 2.829 0 40 JFAB O=C(Cc1cccs1)Nc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1 9391646 VFXGSWPQUNWDNJ-DLBZAZTESA-N 469.588 2.899 0 40 JFAB CCN(c1cc(C)cc(C)c1)S(=O)(=O)c1nnc(NC(=O)CN2C(=O)c3ccccc3C2=O)s1 9405055 HBEZOZWXHWTKOJ-UHFFFAOYSA-N 499.574 2.605 0 40 JFAB CCn1c(CC(=O)Nc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc2c(c1)n(C)c(=O)n2C 9426872 YYYHFZLKNHTETH-UHFFFAOYSA-N 493.593 2.709 0 40 JFAB Cc1cc(CSc2ncccc2C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)no1 9496590 VOFWEAHWRBVHPS-UHFFFAOYSA-N 474.564 2.944 0 40 JFAB Cc1ccc(C)c(Cn2c(N3CCN(C/C=C\c4ccccc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)c1 9714302 MTEXETGYGUCISB-YFHOEESVSA-N 484.604 2.924 0 40 JFAB Cc1ccc(C)c(CN2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3ccccc3F)CC2)c1 9714312 ZNWYBSPXYGWAOJ-UHFFFAOYSA-N 476.556 2.550 0 40 JFAB CC(C)[C@H](NC(=O)Cn1cnc2c(cnn2-c2ccccc2)c1=O)c1ccc2c(c1)OCCO2 9875302 GWSRJBCTOVVVCI-QHCPKHFHSA-N 459.506 2.867 0 40 JFAB CCOc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1S(=O)(=O)N1CCCC1 9915521 LYKMNKPDWLKIED-UHFFFAOYSA-N 482.580 2.832 0 40 JFAB CCCN(C(=O)c1cc(S(=O)(=O)N(C)c2ccccc2OC)ccc1C)[C@H]1CCS(=O)(=O)C1 9963416 WHKIGBFCNPOMTB-SFHVURJKSA-N 494.635 2.868 0 40 JFAB Cc1ccccc1NC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1 9982103 ADQXFSSHYRFVBM-UHFFFAOYSA-N 474.564 2.797 0 40 JFAB O=C(C1CCN(S(=O)(=O)c2cccs2)CC1)N1CCC[C@H](c2nnc3n2CCCCC3)C1 11547027 RBPQFBNMRSDZEL-SFHVURJKSA-N 477.656 2.873 0 40 JFAB COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)/N=c2/sc3cccc(Cl)c3n2C)cc1 11726417 JXTLOHADYUWSLD-XTQSDGFTSA-N 498.026 2.918 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@@H](c4nnc5ccccn45)C3)CC2)cc1 12390608 LQOLDBDCOYBECG-LJQANCHMSA-N 483.594 2.545 0 40 JFAB CN(c1ccccc1)S(=O)(=O)c1cc2c(=O)nc3sccn3c2cc1N1CCOCC1 12416445 WHDWHNZFBWTQLQ-UHFFFAOYSA-N 456.549 2.571 0 40 JFAB C[C@H](C(=O)NCc1ccccc1)N(Cc1ccccc1Cl)C(=O)c1snc(C(N)=O)c1N 12472739 FRAMHANQOIYAPI-CYBMUJFWSA-N 471.970 2.825 0 40 JFAB O=C(CN1C[C@H](C(=O)N2CCOCC2)Oc2ccccc21)Nc1ccc(Br)cc1F 12539684 XZTDBOHHWKLQHZ-LJQANCHMSA-N 478.318 2.653 0 40 JFAB Cn1nnnc1SCC(=O)Nc1ccc(C(=O)N2CCN(Cc3cccc(Cl)c3)CC2)cc1 12567596 RANGIOAFBFXGLI-UHFFFAOYSA-N 486.001 2.552 0 40 JFAB COc1ccc(NS(=O)(=O)c2ccc3oc(SCC(=O)N4CCOC4=O)nc3c2)cc1 12583220 MUIYEAJFVUKUCJ-UHFFFAOYSA-N 463.493 2.708 0 40 JFAB C[C@H]1CCc2c(sc3nc(CCN4CCN(S(=O)(=O)c5ccccc5)CC4)nc(N)c23)C1 12609239 FMSKURQUTUFFGH-INIZCTEOSA-N 471.652 2.947 0 40 JFAB C[C@H](OC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NCc1ccco1 12618243 KADVESHCJRIQKV-HNNXBMFYSA-N 486.502 2.713 0 40 JFAB COc1ccc(OCCCC(=O)Nc2ccc(S(=O)(=O)N3CCC[C@@H](C(=O)O)C3)cc2)cc1 12851766 GOERLFKGJZPODE-QGZVFWFLSA-N 476.551 2.978 0 40 JFAB COc1ccc(NC(=O)CCNC(=O)c2ccsc2)cc1S(=O)(=O)N1CCCCC1 12885310 RDCHASATRZDWET-UHFFFAOYSA-N 451.570 2.690 0 40 JFAB O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)s1)c1csc(-c2cccs2)n1 12941995 ALUGEEASQPQVDN-UHFFFAOYSA-N 455.608 2.884 0 40 JFAB CCCN1CCN(C(=O)c2cc(CN3C(=O)c4ccccc4C3=O)c(OC)c(OC)c2)CC1 12981965 QUANCHADOYOPPX-UHFFFAOYSA-N 451.523 2.668 0 40 JFAB CCOC(=O)c1cc(Cl)c(OCC(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)c(Cl)c1 12982991 FAFDVIOHPUUNIG-CYBMUJFWSA-N 450.340 2.727 0 40 JFAB COc1ccc(CCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1 13041835 DGIDVBHCOFJQJH-UHFFFAOYSA-N 450.539 2.798 0 40 JFAB O=C(CN1CCN(c2ccccn2)CC1)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2 13149775 IFINFFSJNJKHHU-UHFFFAOYSA-N 459.506 2.823 0 40 JFAB COc1cc([C@H]2OCCn3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c32)cc(OC)c1O 13572184 KXZDACGEVLNPKO-HSZRJFAPSA-N 463.490 2.548 0 40 JFAB COc1ccccc1N1CCN(C(=O)[C@H](C)NS(=O)(=O)c2ccccc2C(F)(F)F)CC1 17333787 SDNYMNDLAUADLE-HNNXBMFYSA-N 471.501 2.730 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 19868781 ZTCUIAAJDVTJQH-QGZVFWFLSA-N 497.664 2.962 0 40 JFAB COc1ccc(C(=O)N(CCCN2CCOCC2)[C@H](C(=O)NC(C)(C)C)c2ccncc2)cc1OC 19941077 FCQWSLHBROSHGI-DEOSSOPVSA-N 498.624 2.919 0 40 JFAB C[C@H](C(=O)NC1CCCCC1)N(C(=O)C[S@@](=O)CC(=O)Nc1ccc(F)cc1)C(C)(C)C 19941271 ZCLLFVSMBVVZSD-HEJPQYQCSA-N 467.607 2.977 0 40 JFAB O=C(O[C@@H]1CCOC1=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 23076238 ICZLITAOMBLKHJ-CQSZACIVSA-N 455.838 2.618 0 40 JFAB O=C(CSc1ccc2c(c1)CCC2)Nc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1 24574190 MDUMJCAASZRWEB-UHFFFAOYSA-N 489.663 2.907 0 40 JFAB O=C(OCC(=O)N1CCN(Cc2ccccc2)CC1)c1ccccc1I 26358713 KRSZPKFFGAORDC-UHFFFAOYSA-N 464.303 2.792 0 40 JFAB Cc1ccc(NC(=O)c2nnc(COC(=O)CCn3c(=O)n(C)c4ccccc43)s2)cc1 32903474 JMNGJRNJCZKUCC-UHFFFAOYSA-N 451.508 2.886 0 40 JFAB Cc1cc(C)c(NC(=O)Cn2nc3n(C)c(=O)c4c(c(-c5ccccc5)cn4C)n3c2=O)c(C)c1 33298033 ZJNOZSAZBBTJJY-UHFFFAOYSA-N 470.533 2.917 0 40 JFAB CCn1nc(C)c2c1c(=O)n(Cc1ccco1)c(=O)n2CC(=O)Nc1cc(C)c(Cl)cc1OC 35374308 CZEIKKLMFXAQPP-UHFFFAOYSA-N 485.928 2.938 0 40 JFAB Cc1sc(NS(=O)(=O)c2ccccc2)nc1C(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 36575659 MVNHCHRIRRKGCU-JKSUJKDBSA-N 470.576 2.674 0 40 JFAB COc1ccccc1NC(=O)c1ccc(NC(=O)COC(=O)c2n[nH]c(=O)c3ccccc23)cc1 46586041 ZZDGDBILRQZCPU-UHFFFAOYSA-N 472.457 2.980 0 40 JFAB Cc1ccccc1CN1CCCN(C(=O)CNC(=O)[C@@H]2c3ccccc3C(=O)N2C2CC2)CC1 48302995 JDXYZHYENNIDGS-VWLOTQADSA-N 460.578 2.505 0 40 JFAB CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)OCC(=O)NC2CCCC2)cn3C2CC2)CC1 51364303 MPMMOWGNKGOCLK-UHFFFAOYSA-N 484.572 2.833 0 40 JFAB CC(=O)c1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CCC[C@@H](NC(=O)C(C)C)C3)cc2)cc1 62592067 IQNACRQVCRDAER-JOCHJYFZSA-N 485.606 2.745 0 40 JFAB Cc1ccc(-c2cc3c(=O)n(CCC(=O)N4CCN(C(=O)c5ccco5)CC4)ccn3n2)cc1C 67262306 UBTMSEXZWQNYRJ-UHFFFAOYSA-N 473.533 2.748 0 40 JFAB CC(C)CCNC(=O)C1CCC(Cn2c(=O)c3sccc3n(CC(=O)N3CCCC3)c2=O)CC1 67342094 FYFMFFXLGCROEA-UHFFFAOYSA-N 488.654 2.816 0 40 JFAB C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@@]21C 80852657 RFDAIACWWDREDC-MPJRHYTBSA-N 465.631 2.565 0 40 JFAB in-vitro CC(C)n1cnc([C@@H]2CN(S(C)(=O)=O)c3ccc(C(=O)NCc4ccc(F)cc4)cc32)n1 96156471 IQMBPJPESHAOSU-LJQANCHMSA-N 457.531 2.840 0 40 JFAB CCOC(=O)c1ccc(N2C(=O)[C@@H]3Sc4nc(O)sc4[C@H](C(=O)OC(C)C)[C@@H]3C2=O)cc1 138253427 GQAKSUCFVQTQEH-GZBFAFLISA-N 476.532 2.725 0 40 JFAB COc1ccc(CC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NCCO)cc1OC 223032088 QCMJTXNJCSCKTE-XMMPIXPASA-N 476.573 2.995 0 40 JFAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3cccc(OC)c3)Oc3ccccc32)cc1 224515025 IUXCNUKHLBDDKW-DEOSSOPVSA-N 498.557 2.855 0 40 JFAB CC[C@H](NC(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 225154467 IDVJKOKHMAAGSU-NRFANRHFSA-N 482.624 2.912 0 40 JFAB CC[Sn]1(CC)O[C@@H]2[C@H](OC)O[C@@H]3CO[C@H](c4ccccc4)O[C@@H]3[C@H]2O1 263600425 JYUHBAHJYLERDL-ZHUDIYNQSA-N 457.111 2.738 0 40 JFAB CN1CCN(CCCNC(=O)c2nc([C@@H]3CCCN3C(=O)c3ccccc3)n3ccccc23)CC1 306128793 HKQTYQRLAXZROF-QHCPKHFHSA-N 474.609 2.679 0 40 JFAB CCOC(=O)N1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2Cl)CC1 408589298 GWGVHQXJHKRREX-UHFFFAOYSA-N 499.948 2.959 0 40 JFAB CC(=O)c1cccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(Cl)cc3Cl)C2)c1 408650783 BYIJGTDJHFQYQW-AWEZNQCLSA-N 492.315 2.871 0 40 JFAB O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2)C1)Nc1ccc(Cl)c(Cl)c1 408662788 YACQNAXALMROCW-CYBMUJFWSA-N 450.278 2.669 0 40 JFAB O=C(CNS(=O)(=O)c1ccc(Br)cc1)N1CCN(c2cccc(Cl)c2)CC1 409149634 LRGHIJHJBDDWDJ-UHFFFAOYSA-N 472.792 2.730 0 40 JFAB CCOC(=O)Cc1csc(NC(=O)N2CCN(C(=O)CCc3ccc(OC)cc3)CC2)n1 521371195 JYMQDNUIBVSLSH-UHFFFAOYSA-N 460.556 2.566 0 40 JFAB CC(C)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(-n4cnnn4)cc3)C2)cc1 1365438 MZLNIOJZLXRMDV-GOSISDBHSA-N 454.556 2.825 0 40 JFAB CCOC(=O)c1cccc(S(=O)(=O)N(CCCO)Cc2cc3c(C)cc(C)cc3[nH]c2=O)c1 6195214 QSTWPLJQQLHBOP-UHFFFAOYSA-N 472.563 2.895 0 40 JFAB CCOC(=O)[C@H](C)Oc1cccc2c(=O)n(CC(=O)NCCc3ccc(OC)c(OC)c3)ccc12 8830490 LCYAEXACVIWYDO-KRWDZBQOSA-N 482.533 2.708 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2ccc3c(c2)C[C@@H](c2ccccc2)OC3=O)CC1 8862232 HZYATHXLYOZBMR-QFIPXVFZSA-N 495.557 2.892 0 40 JFAB COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC3)c2)c1C 8881871 ODKCFVQCIFNTMM-OAHLLOKOSA-N 492.550 2.639 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(Cc4ccccc4)o3)cc2)C[C@H](C)O1 8919928 OGRXCIITVBEZLX-HOTGVXAUSA-N 456.524 2.711 0 40 JFAB COc1cc(CNC(=O)CCc2c(C)nc(N3CCOCC3)[nH]c2=O)ccc1OCc1ccccc1 9255827 IMIZHQIWUUDFIA-UHFFFAOYSA-N 492.576 2.752 0 40 JFAB COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(N4CCCC4=O)cc3)CC2)c(OC)c1 9435927 HPKOCOHRJPOCLD-UHFFFAOYSA-N 487.578 2.870 0 40 JFAB CNS(=O)(=O)c1ccc(C(=O)NCC(=O)NCCC(c2ccccc2)c2ccccc2)cc1 9487408 AIVVWFVKYGKPCA-UHFFFAOYSA-N 465.575 2.663 0 40 JFAB CCOc1cc(C(=O)Nc2ccc(-n3cnnn3)cc2)ccc1OCC(=O)N1CCCCC1 9712092 VOCNZLBHXVKIQG-UHFFFAOYSA-N 450.499 2.705 0 40 JFAB O=C(CSc1nnc(NCc2ccco2)s1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 9883294 XVDICWDGTXQJGC-UHFFFAOYSA-N 493.636 2.510 0 40 JFAB C[C@H](OC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)C(=O)Nc1ccccc1 11053022 PJYVAJOPSBTWAA-ZDUSSCGKSA-N 462.432 2.930 0 40 JFAB O=C1CN(CCc2cccs2)[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1 12000301 CTVSQFWEFMPUMZ-SJORKVTESA-N 455.399 2.568 0 40 JFAB Cc1c(NS(=O)(=O)c2ccc(C(=O)NCc3ccccn3)cc2)c(=O)n(-c2ccccc2)n1C 12561141 BHDGFQYPOFQHJI-UHFFFAOYSA-N 477.546 2.610 0 40 JFAB CC[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)N(C)CC(=O)Nc2ccc(F)cc2)C1=O 12773065 TYNFXNNDXCCKRG-QFIPXVFZSA-N 460.893 2.733 0 40 JFAB O=C(c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)cc1)N1CCN(C(=O)C2CC2)CC1 13114620 STCHQSCZGWPVLQ-UHFFFAOYSA-N 479.961 2.652 0 40 JFAB COCCNC(=O)[C@H](c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1cc(C)cc(C)c1 13509373 LSNKNKSWXNZUQY-VWLOTQADSA-N 472.549 2.980 0 40 JFAB COC[C@@H](C)n1c(C)cc(C(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCCO4)C2=O)c1C 14200704 RMRYMDDQFGKRGQ-OYLFLEFRSA-N 455.511 2.733 0 40 JFAB CCN1CCN(C(=O)c2cc(-c3ccccc3)nc3c2c(C)nn3[C@@H]2CCS(=O)(=O)C2)CC1 17288401 YFEAQRCCCRFJTG-LJQANCHMSA-N 467.595 2.544 0 40 JFAB Nc1c(N(Cc2ccccc2)C(=O)c2cnc3ccccc3n2)c(=O)[nH]c(=O)n1Cc1ccccc1 21891290 NXLGXKJRDOSSBP-UHFFFAOYSA-N 478.512 2.957 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(CCNC(=O)C(=O)Nc2ccc(Br)cc2)cc1 22228945 ZKSKCUZOLPQOOW-UHFFFAOYSA-N 482.400 2.777 0 40 JFAB COc1ccc(OC)c([C@H](C)NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c1 26391709 REQJEFXJHUKWRA-AWEZNQCLSA-N 468.959 2.869 0 40 JFAB Cc1csc(=O)n1CCCC(=O)O[C@@H](C)C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21 27912923 SATYPNJHQWQHMP-LBPRGKRZSA-N 471.457 2.934 0 40 JFAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)N(Cc1ccc(C(N)=O)cc1)C1CC1 31175761 VCWLFOSKURNASX-UHFFFAOYSA-N 460.460 2.983 0 40 JFAB Cc1c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)c(=O)n(-c2ccccc2)n1C 32632905 CLAVRCZQCGVPTH-GOSISDBHSA-N 454.552 2.524 0 40 JFAB Cc1nn(-c2ccccc2)c(C)c1CC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1 32744680 ZOKQWAQDOYDAPZ-UHFFFAOYSA-N 474.533 2.843 0 40 JFAB COc1ccc(OC)c(C2=NS(=O)(=O)N(C)C(C(=O)N3C[C@]4(C)C[C@H]3CC(C)(C)C4)=C2)c1 35339825 HVOALKYGJTVGBI-IQMFZBJNSA-N 461.584 2.994 0 40 JFAB O=C(CN1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1)N[C@H](c1ccccc1)c1cccs1 35362734 DNKYFZHELLZUFT-RCZVLFRGSA-N 477.586 2.938 0 40 JFAB CO[C@@]12C[C@@H]3[C@@H]([C@@H](C)C1=CC(=O)O2)[C@@H](O)[C@@H](OC(C)=O)[C@H]1C(C)(C)[C@@H](OC(C)=O)CC[C@@]31C 35465157 MIFAMIONJNEQDA-JPXAWYCMSA-N 464.555 2.765 0 40 JFAB biogenic,in-vitro O=C(CCNC(=O)C12CC3CC(CC(C3)C1)C2)NCc1ccc(S(=O)(=O)N2CCCC2)cc1 36392707 YAFCVAGPLSQEFW-UHFFFAOYSA-N 473.639 2.810 0 40 JFAB COc1ccc(-c2cc(C(=O)N[C@@H]3CCC[C@@H](C)[C@H]3C)n[nH]2)cc1S(=O)(=O)N1CCOCC1 37442799 FXCJBXDTXOFQSR-JFIYKMOQSA-N 476.599 2.661 0 40 JFAB COc1ccc(CN(C)C(=O)COC(=O)CCNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1 39579519 CCBKBGRRDIMWHA-UHFFFAOYSA-N 457.571 2.855 0 40 JFAB CCN(CC(=O)N1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1ccc(Br)cc1 39985358 DNGYXFUEBQHXHV-UHFFFAOYSA-N 480.428 2.804 0 40 JFAB Cc1nc(-c2cccc(Cl)c2)n(CC(=O)Nc2ccc3c(c2)OCCO3)c(=O)c1CCO 67301730 PUYJYWQSNHVRNG-UHFFFAOYSA-N 455.898 2.817 0 40 JFAB O=C(CCCc1ccccc1)N1CCN(C(=O)c2nnn3c2CO[C@@H](c2ccccc2)C3)CC1 97137680 PRGLVPHGUOSXKY-HSZRJFAPSA-N 459.550 2.857 0 40 JFAB CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)c1cccc(Cl)c1 216314276 JHUFRNSWEQLEQK-UHFFFAOYSA-N 494.982 2.941 0 40 JFAB COC(=O)[C@H]1CN(C(=O)CCc2ccc(S(=O)(=O)NC(C)(C)C)cc2)c2ccccc2O1 222868828 KONVDBLDRGJJDL-HXUWFJFHSA-N 460.552 2.663 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 223786291 RTLBKUCLGVVNNJ-HNNXBMFYSA-N 469.966 2.799 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 224874214 HZYFFSVXNXNJBE-KRWDZBQOSA-N 489.569 2.694 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 225193946 XHQHYSBPCGARKS-OAHLLOKOSA-N 471.501 2.635 0 40 JFAB COC(=O)CSc1nnc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)s1 225278539 KZSZGOQAPGCZGK-UHFFFAOYSA-N 496.567 2.776 0 40 JFAB CS(=O)(=O)N(CC(=O)NCc1nc(-c2ccc(Cl)cc2)no1)Cc1ccccc1F 225865166 WUHXROHBDUNMNC-UHFFFAOYSA-N 452.895 2.607 0 40 JFAB CC(C)(C)NC(=S)Nc1nc(N2CCOCC2)cc(N2CCN(c3ccccc3)CC2)n1 225894747 PICAALWIZQNYSG-UHFFFAOYSA-N 455.632 2.725 0 40 JFAB CCCCNS(=O)(=O)c1ccc(OCC(=O)Nc2cccc(-c3nc(C)cc(=O)[nH]3)c2)cc1 226086178 UMVGJMSHKXNUDF-UHFFFAOYSA-N 470.551 2.841 0 40 JFAB Cc1cc(Br)c(Cl)cc1NC(=O)COC(=O)CN1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408652759 CVLXJZUJLWEPLD-JLMKVHRTSA-N 483.746 2.924 0 40 JFAB CCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O 409268169 QYXNJHSQEKQXTC-UHFFFAOYSA-N 468.373 2.994 0 40 JFAB CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@]4(C(=O)Nc5ccc(C)cc54)[C@@H]3C2=O)cc1 504618376 WUDDWQYMJXMPJB-LMMUWCHVSA-N 459.502 2.603 0 40 JFAB biogenic Cc1ccc(OCC2(O)CCN(Cc3ccc(OCC(=O)N4CCOCC4)cc3)CC2)c(C)c1 585270112 FQQDIIXFKZUEDU-UHFFFAOYSA-N 468.594 2.947 0 40 JFAB Cn1cnc(S(=O)(=O)N2CCc3nc(C(=O)Nc4ccc(Cl)cc4)sc3CC2)c1 1258995099 MHVKCJXNOAQHRV-UHFFFAOYSA-N 451.961 2.572 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)cc3)c(=O)n2[C@H]1c1ccccc1F 911625 UROPFOQUYNUTPI-WLJFKGHSSA-N 480.517 2.863 0 40 JFAB CCOc1cc(N2C(=O)C[C@H]3CS(=O)(=O)C[C@@H]32)c(OCC)cc1NC(=O)c1ccccc1 974206 FUKQHJMXLMLBMA-LPHOPBHVSA-N 458.536 2.886 0 40 JFAB CC(=O)c1cccc(S(=O)(=O)N(Cc2cc3cc(C)c(C)cc3[nH]c2=O)C[C@@H]2COCCO2)c1 1335254 YAAOXZNVMNWXML-JOCHJYFZSA-N 484.574 2.954 0 40 JFAB COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)CN1CCc2cc(OC)c(OC)cc2C1 2092697 NISRIJSZRFWTMG-UHFFFAOYSA-N 453.495 2.977 0 40 JFAB biogenic C[C@@]12CC[C@@H](OC(=O)NC3CCCCC3)[C@@](C)(CO)[C@H]1CC[C@@H](O)[C@H]2CC(=O)N1CCC[C@H]1CO 4236610 WVTMYNIEQIUSTQ-ZCBZUAJOSA-N 494.673 2.973 0 40 JFAB biogenic,in-vitro CCCCn1c(SCC(=O)NC(=O)NCc2ccccc2)nc2cc(S(N)(=O)=O)ccc21 6166003 JICOLKOSEHDYHX-UHFFFAOYSA-N 475.596 2.602 0 40 JFAB CCCCc1cc(=O)oc2cc(C)cc(OCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC)c12 8952431 GCNFIIVKIOMQFP-WNSKOXEYSA-N 460.527 2.555 0 40 JFAB biogenic COc1ccc(N2C(SCC(=O)OCc3ccccc3)=N[C@H]3CS(=O)(=O)C[C@H]32)c(OC)c1 9303532 JGWBVKZZTOOEFL-PKOBYXMFSA-N 476.576 2.522 0 40 JFAB COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)=O)cc3)c(=O)n2[C@H]1c1ccc(Cl)cc1 9310497 SENMZVFJIAYFJR-SRKIZSPNSA-N 482.945 2.987 0 40 JFAB CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 9464978 INMLPESDYCKBEG-GSTVHYHFSA-N 491.560 2.864 0 40 JFAB CCOC(=O)c1c(NC(=O)COC(=O)CSCC(=O)Nc2cc(C)on2)sc2c1CCC2 9633183 QPPASNGGBWLOJL-UHFFFAOYSA-N 481.552 2.564 0 40 JFAB O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccc(O)cc1)CC2)N[C@@H]1CCS(=O)(=O)C1 9662688 DIBFHMLIIUYWRV-VJSYINPZSA-N 492.553 2.887 0 40 JFAB C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1ccc3nc(N4CCOCC4)sc3c1)C2=O 9767406 OXGAGFKBCALSJM-JLCFBVMHSA-N 457.556 2.572 0 40 JFAB O=C(Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O)NCc1nnc2n1CCCCC2 10962216 BWYTYVZUXZVYAA-UHFFFAOYSA-N 452.515 2.898 0 40 JFAB Cc1cc(C)c(NC(=O)COC(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)c(C)c1 12179556 XCFWVQPOMPJHKP-UHFFFAOYSA-N 469.563 2.955 0 40 JFAB O=C(N[C@@H]1C=CS(=O)(=O)C1)c1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)sc2c1 12324098 ZPALRPFQRZUASI-CYBMUJFWSA-N 483.980 2.791 0 40 JFAB Cn1ccnc1C(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1 12506351 QIKKJNFHZAEBPX-KRWDZBQOSA-N 470.526 2.830 0 40 JFAB CCCCn1c(CCC(=O)N2CCN(c3ccccn3)CC2)nc2cc(S(=O)(=O)N(C)C)ccc21 12603261 NFFUGGMQUQFESS-UHFFFAOYSA-N 498.653 2.763 0 40 JFAB Cc1ccccc1-n1ccnc1SCC(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1 12627759 WWFUYUBEEKMABH-UHFFFAOYSA-N 474.583 2.945 0 40 JFAB CCc1ccccc1Nc1nc(N)nc(CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)n1 13074403 GMYUAXBIQJPTKQ-SFQUDFHCSA-N 479.610 2.878 0 40 JFAB O=S(=O)(c1cccc(-c2nnc(SCc3nnsc3Cl)o2)c1)N1CCOCC1 13128153 DPZNBRVXQZOZCV-UHFFFAOYSA-N 459.962 2.555 0 40 JFAB CC(C)[C@@H](C(=O)NC(C)(C)C)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(F)cc1 13503102 BLSVFQVHOCDGKK-FQEVSTJZSA-N 467.563 2.665 0 40 JFAB COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2CCO[C@H]3c2ccc3c(c2)OCO3)cc1 13572005 JNQHSVBSRQMCDW-QHCPKHFHSA-N 461.474 2.563 0 40 JFAB C[C@@H](C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1)N1CCC(C(=O)Nc2ccccc2)CC1 15507841 ZIHFRJRDIBXMKL-KRWDZBQOSA-N 458.584 2.615 0 40 JFAB O=C1[C@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C(=O)N1c1ccc2c(c1)OCCO2 15996247 INSOEGISNFOBEP-UBPTVHNVSA-N 465.893 2.542 0 40 JFAB O=C(CSc1nc2[nH]ncc2c(=O)n1-c1ccccc1)Nc1ccc(N2CCOCC2)cc1 16493763 VDZIJUNBUXAPAW-UHFFFAOYSA-N 462.535 2.676 0 40 JFAB CC(C)CCNC(=O)CCCCn1c(=O)c2ccccc2n(CC(=O)NCc2ccccc2)c1=O 16840169 ZWJPTCDKYZTUNY-UHFFFAOYSA-N 478.593 2.812 0 40 JFAB Cc1cc(C)cc(NC(=O)Cn2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)c3ncccc32)c1 17010733 GBBOECTVKBQHAY-UHFFFAOYSA-N 458.474 2.591 0 40 JFAB COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OCc1cc(Cl)c2c(c1)OCCCO2 19297100 QOJGAGGZARSMQR-UHFFFAOYSA-N 465.886 2.658 0 40 JFAB Cc1ccc(NC(=O)CN2CCN(CC(=O)N3C[C@@H](C)C[C@@H](C)C3)CC2)cc1Br 22929658 OKDJSMMZNCBJGI-CALCHBBNSA-N 465.436 2.818 0 40 JFAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccncc3)CC2)Cc2ccco2)cc1 23935892 PBVQLJMUHGOWEA-UHFFFAOYSA-N 468.579 2.518 0 40 JFAB O=S(=O)(c1cccs1)N1CCN(C[C@H](O)COc2cc(Cl)ccc2Cl)CC1 25500413 OKIPRCKCBDVSAH-AWEZNQCLSA-N 451.397 2.801 0 40 JFAB CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1cn(-c2ccc3c(c2)OCCO3)nn1 31882350 ULSMZOKBYPTLFQ-UHFFFAOYSA-N 480.912 2.981 0 40 JFAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)c1c(C)cc(=O)oc1C 32850486 TYJWJGMWCKOYOG-UHFFFAOYSA-N 474.510 2.686 0 40 JFAB O=C1C[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2Cl)c1 32912742 JRLKLGAEKGKOII-BDJLRTHQSA-N 475.375 2.944 0 40 JFAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)C1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1 32989008 YPHFGLVVLDZGTB-JOCHJYFZSA-N 458.580 2.605 0 40 JFAB O=C(NCc1ccccc1F)C1CCN(c2ncccc2S(=O)(=O)N2CCCCC2)CC1 33301027 GWRXXEXQKPLHLA-UHFFFAOYSA-N 460.575 2.928 0 40 JFAB COC(=O)CC[C@@H](NC(=O)N1CCc2nc[nH]c2[C@H]1c1ccc(Cl)cc1Cl)C(=O)OC 36584348 DXIDCMJDMJBRAH-CRAIPNDOSA-N 469.325 2.868 0 40 JFAB CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(N)cc2Cl)sc(C(=O)NC)c1C 40158634 OTYMQTOFAKNKSY-UHFFFAOYSA-N 453.904 2.624 0 40 JFAB Cn1c(=O)c2c(nc(CN3CCN(c4ccccc4F)CC3)n2CCCc2ccccc2)n(C)c1=O 57111249 FWIUXHOZPBPMPO-UHFFFAOYSA-N 490.583 2.528 0 40 JFAB COc1ccc(CNC(=O)Cn2c(=O)n(-c3cccc(C)c3)c(=O)c3sccc32)cc1OC 57490233 GUNYWKAAJPYWDV-UHFFFAOYSA-N 465.531 2.856 0 40 JFAB COc1ccccc1[C@H](c1nnnn1CS(=O)(=O)c1ccc(C)cc1)N1CCSCC1 57710578 JRAUGFSEMUTUGR-HXUWFJFHSA-N 459.597 2.560 0 40 JFAB COC(=O)c1ccccc1NC(=O)CN1C(=O)N[C@H](c2ccc(SC)cc2)C2=C1COC2=O 71326819 MQYCUIRRWKYRQJ-HXUWFJFHSA-N 467.503 2.711 0 40 JFAB O=C(NCc1ccccc1)C1CCN(C(=O)c2nnn3c2CO[C@H](c2ccc(F)cc2)C3)CC1 97943652 QVATZNCTTRJUGF-QFIPXVFZSA-N 463.513 2.857 0 40 JFAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)cc1C 108224172 YCSIEMJXGDEFLG-UHFFFAOYSA-N 489.575 2.769 0 40 JFAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(Br)c1OC 214672518 LGSPJJVQRBGQJZ-XNTDXEJSSA-N 485.356 2.752 0 40 JFAB CN1C[C@H](C(=O)Nc2ccc(F)cc2)C[C@@H]1C1CCN(C(=O)[C@@H](N)Cc2ccccc2)CC1 222014928 STUBVOZISIFDOB-FGCOXFRFSA-N 452.574 2.893 0 40 JFAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 224986294 JJDKSABAFRKRDK-RTBURBONSA-N 475.611 2.793 0 40 JFAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225689360 DJMRTFIZXUMDPS-RLLQIKCJSA-N 457.546 2.656 0 40 JFAB Cn1ccnc1COc1ccc(CN2CC[C@@](O)(CN3CCN(c4ccccc4)CC3)C2)cc1 257307116 SXHGVMDVVPZUDJ-HHHXNRCGSA-N 461.610 2.758 0 40 JFAB COc1ccc(CN(C)[C@H]2[C@H](NC(=O)c3cocn3)C[C@@H](Oc3cccc(F)c3)[C@@H]2O)cc1 257311189 UIICVAAPUFJRRR-LGKPFJOYSA-N 455.486 2.634 0 40 JFAB COc1cccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1 408662159 NCNLXOZOZXXFAF-HNBCFHINSA-N 476.529 2.819 0 40 JFAB O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)Nc1ccc(F)cc1 408668010 UNGXFXRMTVMBPO-QXUYJFJKSA-N 464.493 2.950 0 40 JFAB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3cc(OC)ccc3OC)c2=O)=N1 409033311 LGIXSRNRXJLBBP-VOSMRYOYSA-N 464.543 2.816 0 40 JFAB Cc1cnn(CCOc2cccc(CN3CC[C@H](O)[C@@](O)(COc4ccc(F)cc4)C3)c2)c1 585280892 BSYKJLUCIJULSV-DQEYMECFSA-N 455.530 2.786 0 40 JFAB CC(=O)N1c2ccc(S(=O)(=O)N3CCN(C(=O)c4ccc(C)c(F)c4)CC3)cc2C[C@H]1C 615282465 NGIOGJSRKNNRLH-MRXNPFEDSA-N 459.543 2.578 0 40 JFAB Cc1nc(C(=O)N2CCO[C@@]3(CCCCc4ccccc4OCCNC3=O)C2)nn1-c1ccccc1 643554550 DFBFKZUNALJSLY-MHZLTWQESA-N 489.576 2.709 0 40 JFAB Cc1cc(O[C@H](C)C(=O)Nc2ccc(C(=O)N3CCNC(=O)C3)cc2)c2c3c(c(=O)oc2c1)CCC3 1565524942 YPPQSPKIRINLOT-MRXNPFEDSA-N 489.528 2.568 0 40 JFAB O=C(CN1CCC[C@@]2(CC=CCOc3ccccc3C(=O)NCCNC2=O)C1)Nc1ccc(F)cc1 2037879329 OHSRZDPLYIXVAN-MHZLTWQESA-N 494.567 2.731 0 40 JFAB C[C@@H]1CCc2c(sc3ncnc(N4CCN(S(=O)(=O)c5cccc6nonc56)CC4)c23)C1 1372062 RLMSQLNNQDGQAT-CYBMUJFWSA-N 470.580 2.863 0 40 JFAB CCOc1ccc(/C=c2\sc3nc(=O)c(Cc4ccccc4Cl)nn3c2=O)cc1OC 1451320 QJWPFAYMZASCFY-ODLFYWEKSA-N 455.923 2.710 0 40 JFAB O=C(OCc1nc2ccccc2c(=O)[nH]1)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 3314986 OOTPPKABWYWXAK-OAQYLSRUSA-N 453.454 2.874 0 40 JFAB CCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](CC)C(=O)NC2CCCC2)cc1 6821041 PPMQHGFZEOFKCK-MRXNPFEDSA-N 459.572 2.707 0 40 JFAB COc1ccc(NS(=O)(=O)c2ccc(C)c(NC(=O)CNC(=O)c3ccc4c(c3)OCO4)c2)cc1 8706646 XHBABIIFOJZZTA-UHFFFAOYSA-N 497.529 2.902 0 40 JFAB CSCC[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)NC(=O)NC1CCCCC1 8883759 RABOAHRDWHWWIX-KRWDZBQOSA-N 469.991 2.893 0 40 JFAB CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nnc(-c4ccccc4)o3)CC2)cc1 9126088 XRTBJPRTGZOIAO-UHFFFAOYSA-N 454.508 2.979 0 40 JFAB CCOc1ccc(-n2c(-c3ccc(OC)cc3OC)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1 9210950 UHCUVYWADYGZQN-UHFFFAOYSA-N 475.505 2.759 0 40 JFAB O=C(O)C1CCC(CNC(=O)[C@H](Cc2c[nH]c3ccccc23)n2c(=O)[nH]c3ccccc3c2=O)CC1 9329896 ZIMQAIQBTNFMDR-OCJFHSIUSA-N 488.544 2.962 0 40 JFAB biogenic COc1ccc(C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1S(=O)(=O)N1CCCC1 9390112 ZDNMRLVGXHMAMN-UHFFFAOYSA-N 493.607 2.517 0 40 JFAB COc1cc([C@H]2[C@H](C(C)=O)N3N=Cc4ccccc4[C@@H]3C23C(=O)OC(C)(C)OC3=O)ccc1O 9459788 FQUPEBAKWPNFRY-PCCBWWKXSA-N 464.474 2.669 0 40 JFAB COc1ccc(NC(=O)CN(C)CC(=O)Nc2cccc(F)c2)cc1S(=O)(=O)N1CCCCC1 9492496 DFLAQWNMOXWUCG-UHFFFAOYSA-N 492.573 2.518 0 40 JFAB O=C(CSc1ccc2nnc(CCNC(=O)c3ccc(F)cc3)n2n1)NC1CCCCC1 9578718 URDHKBKXWLPJFF-UHFFFAOYSA-N 456.547 2.777 0 40 JFAB Cc1cc(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)NCCCc2ccccc2)ccc1F 9748313 BQOKEPBKFWGVHS-OAQYLSRUSA-N 489.613 2.933 0 40 JFAB CCOC(=O)C(NC(=O)C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1)C(=O)OCC 9789320 HKNIWAIWOMABSV-GOSISDBHSA-N 460.914 2.812 0 40 JFAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)O[C@@H](C)C(=O)Nc2ncc(Cl)cc2Cl)cc1 9963626 SNHQGYXHTKEMJM-MNOVXSKESA-N 476.338 2.634 0 40 JFAB COc1cc(C=O)ccc1OCCOc1ccc(/C=C/c2nc(=O)[nH]c(O)c2[N+](=O)[O-])cc1OC 9974821 FKMOPQFMIAWXLI-ZZXKWVIFSA-N 483.433 2.842 0 40 JFAB O=C(CNc1ccccc1Br)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 10186175 JAPZSJQPIKDYTI-UHFFFAOYSA-N 478.412 2.883 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](c3cccc(F)c3)c3nccn3C)CC2)cc1 12550971 ONPWZWOITLPKKU-QFIPXVFZSA-N 486.569 2.874 0 40 JFAB Cc1n[nH]c(=O)c2c(NC(=O)COC(=O)c3nccnc3-c3nc4ccccc4s3)oc(C)c12 12681330 MBSAWPYONYIWHY-UHFFFAOYSA-N 476.474 2.995 0 40 JFAB O=C(CN1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1)NC1CCCCCC1 12757631 RECWCIXZDWBWKZ-UHFFFAOYSA-N 463.522 2.731 0 40 JFAB Cn1ncc2c(N3CCN(C[C@@H](O)COc4ccc(Oc5ccccc5)cc4)CC3)ncnc21 12864115 KSOGSQJYTHOYSE-LJQANCHMSA-N 460.538 2.718 0 40 JFAB C[C@@H](NC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1)c1cccs1 12895396 QKNDRRQMPKZZFW-CQSZACIVSA-N 494.620 2.789 0 40 JFAB CCOC(=O)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)CC1 13041697 OKMQTLYSWSCQKA-UHFFFAOYSA-N 451.589 2.511 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1nnc(C2CC2)n1C 13127021 JTIKXONXNNYOOS-UHFFFAOYSA-N 479.628 2.997 0 40 JFAB COC(=O)c1ccc(Oc2coc3c4c(ccc3c2=O)OCN([C@H]2CCS(=O)(=O)C2)C4)cc1 13732500 QTIHJMBJUYBZMA-HNNXBMFYSA-N 471.487 2.711 0 40 JFAB biogenic CS(=O)(=O)NCCc1ccc(C(=O)Cn2cnc3c(Cl)cc(Cl)cc3c2=O)s1 14139919 QNZKRDWOONDVDL-UHFFFAOYSA-N 460.364 2.739 0 40 JFAB CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSC(=S)N1CCCC1 15411722 XEPHCSUYUFWEGM-UHFFFAOYSA-N 487.669 2.547 0 40 JFAB Cc1nc2c(C)cccn2c(=O)c1Cc1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)n1C 15859266 VNXFEORNDGSGDE-UHFFFAOYSA-N 492.561 2.533 0 40 JFAB Cc1cc(S(=O)(=O)[C@H](CNS(=O)(=O)c2c(C)noc2C)c2cccnc2)ccc1F 19797383 MUQSDCAKFRPXLD-GOSISDBHSA-N 453.517 2.627 0 40 JFAB COC(=O)c1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCN2CCOCC2)cc1 20308552 GRLABOXNFSMIHP-JOCHJYFZSA-N 462.502 2.765 0 40 JFAB CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCCCC4)ccc3OCC)nn12 21981421 QAYHPAMSDMZXJB-UHFFFAOYSA-N 459.572 2.919 0 40 JFAB in-vitro Cc1ccc(N([C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)S(C)(=O)=O)cc1 22515096 KGPNHCRQKSOLDW-QGZVFWFLSA-N 488.591 2.984 0 40 JFAB O=S1(=O)CC[C@H](N2CCN(Cn3nc(-c4cccs4)n(-c4ccccc4)c3=S)CC2)C1 22809013 HVKYOHYGXMBQJF-SFHVURJKSA-N 475.665 2.894 0 40 JFAB COc1ccc([C@@H](CNC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2C)N2CCOCC2)cc1 23881971 IVDVQWPWECSLDZ-XMMPIXPASA-N 487.622 2.591 0 40 JFAB Cc1ccc(-c2nnc(-c3ccc(C(=O)N4CCN([C@H]5CCS(=O)(=O)C5)CC4)cc3)o2)cc1 23936343 NDAPUXFCSZIEHD-NRFANRHFSA-N 466.563 2.657 0 40 JFAB O[C@@H](COCc1ccc2c(c1)OCO2)CN1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1 27208495 KDDPOGNTCVUIIW-HXUWFJFHSA-N 486.956 2.814 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)N2CCC[C@H]2c2nc3ccccc3s2)c1 31388824 MQOCKJNZOZSYKZ-SFHVURJKSA-N 474.608 2.852 0 40 JFAB Cc1nc(N2CCN(S(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)CC2)c2c3c(sc2n1)C[C@H](C)CC3 32808455 GNNOKVIQZCQFRJ-CYBMUJFWSA-N 498.634 2.805 0 40 JFAB C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OCC)c1OCC(=O)O 35152540 LLXBUQUZASCZPV-YVLHZVERSA-N 484.461 2.750 0 40 JFAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c1 35351374 WCNHYQABWYQSGS-VHFIJRQBSA-N 499.633 2.986 0 40 JFAB Cc1cc(NC(=O)CSc2nnc(N3CCN(C(=O)COc4ccccc4C)CC3)s2)no1 35597086 DYKXWMAJZLGUGN-UHFFFAOYSA-N 488.595 2.601 0 40 JFAB O=C(Nc1ccc(Cl)cn1)[C@H]1CCCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)C1 40149849 HFXRHPKWEODVGQ-AWEZNQCLSA-N 451.932 2.936 0 40 JFAB C[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)N(c1ccc(F)cc1)S(C)(=O)=O 44846178 TUALLUQUUWNFHW-OAHLLOKOSA-N 492.554 2.815 0 40 JFAB CCOc1ccccc1[C@H]1NC(=O)NC(CN2CCN(c3ccccc3F)CC2)=C1C(=O)OC 57415762 KKNVWELFYIKLMV-HSZRJFAPSA-N 468.529 2.828 0 40 JFAB Cc1ccc(S(=O)(=O)c2ccc(=O)n(CC(=O)Nc3ccc(Br)cc3F)n2)cc1 62006702 RUHONJIMCBRZAJ-UHFFFAOYSA-N 480.315 2.925 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 222565944 FTFZGDUHOHSWSP-ZDUSSCGKSA-N 473.929 2.548 0 40 JFAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 222647257 BSBYZGOUPWSVGD-QGZVFWFLSA-N 463.575 2.924 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)CCCN(c1ccccc1C)S(C)(=O)=O 222717595 CDUCJSLZWNMTGG-UHFFFAOYSA-N 464.540 2.984 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 223079205 JCFDUGCSAUATKO-OAQYLSRUSA-N 459.612 2.931 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 223607276 FGZQYFDOCHVFKW-HXUWFJFHSA-N 459.612 2.931 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O 223787981 CMWGEWIWYFMBQP-OAHLLOKOSA-N 499.992 2.807 0 40 JFAB COc1ccc(C)cc1N(CC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O 224088367 ODSDPGSYPKLLJB-FQEVSTJZSA-N 489.638 2.959 0 40 JFAB CS(=O)(=O)N(CCCC(=O)NCc1cccc(CN2CCOCC2)c1)c1ccc(F)cc1 224729530 HEZLYGRPOLMPKQ-UHFFFAOYSA-N 463.575 2.521 0 40 JFAB Cc1ccccc1N(CCCC(=O)Nc1cccc(N(C)S(C)(=O)=O)c1)S(C)(=O)=O 225027966 CVFHYQUWOWZWHN-UHFFFAOYSA-N 453.586 2.576 0 40 JFAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225042002 GPYDUNGEBSCEKV-CZAYHTPWSA-N 453.583 2.968 0 40 JFAB CN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 225565282 MJZRVQYBUOMIEH-UHFFFAOYSA-N 476.942 2.683 0 40 JFAB CC1CCN(c2cc(N3CCCC[C@@H]3C)nc(NC(=S)NCCN3CCOCC3)n2)CC1 225904040 SBAOEYUGCIXCAW-IBGZPJMESA-N 461.680 2.710 0 40 JFAB CN(C[C@@]1(O)CCCN(c2ccnc3ccncc23)C1)C(=O)CCCn1cnc2ccccc2c1=O 257274503 NLIWEBZYMFHJBT-MHZLTWQESA-N 486.576 2.610 0 40 JFAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCOCC2)Cc2cccc(Cl)c2)cc1 408620779 LZUGMWXEUBTIAB-UHFFFAOYSA-N 480.030 2.678 0 40 JFAB CC(C)c1nc(N(C)S(C)(=O)=O)nc2c1C[C@H]([C@@H]1C[C@@H](O)CC(=O)O1)c1cc(F)ccc1-2 504256549 VLAHUUGOOLLUEH-SKDZVZGDSA-N 463.531 2.508 0 40 JFAB in-vitro Cc1cccc(CC(=O)N2CCO[C@](COc3ccc(F)cc3)(CC(=O)N3CCOCC3)C2)c1 585285120 OAFOBEAFCTYOJB-AREMUKBSSA-N 470.541 2.602 0 40 JFAB COC(=O)c1c(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@]4(C(=O)Nc5ccc(C)cc54)[C@@H]3C2=O)sc(C)c1C 2411351 NRXWGMOHUSCFRG-QLEBEQNUSA-N 479.558 2.891 0 40 JFAB COc1ccc(CC(=O)Nc2ccc3nc(C)sc3c2)cc1S(=O)(=O)N1CCOCC1 3355680 NVVJTOFJPSWGPE-UHFFFAOYSA-N 461.565 2.815 0 40 JFAB C1CC[C@H]2OCCOCCOCCO[C@@H]3CCCC[C@H]3OCCOCCOCCO[C@H]2C1 3861615 QMLGNDFKJAFKGZ-YCAMKHIRSA-N 460.608 2.755 0 40 JFAB biogenic O=C(c1ccco1)N1CCN(c2nc(C(F)(F)F)nc3c2nnn3Cc2ccccc2)CC1 6550944 BHOZQYCAEWBMCV-UHFFFAOYSA-N 457.416 2.844 0 40 JFAB O=C1Nc2ccc(-c3ccsc3)cc2C(=O)N2CC[C@H](NS(=O)(=O)c3cccs3)[C@@H]12 8294987 GUPVIZQSZKVNAF-WMZOPIPTSA-N 459.574 2.990 0 40 JFAB biogenic,in-vitro COc1ccc(CCNC(=O)C(=O)NC[C@H](c2ccco2)S(=O)(=O)c2ccc(C)cc2)cc1 8601296 GONZJZHUZQVIOE-JOCHJYFZSA-N 470.547 2.587 0 40 JFAB aggregator CC[C@@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(C)C)C(=O)O 8876691 ROKFAKIIYIXKKP-IQEJQGIXSA-N 475.611 2.791 0 40 JFAB biogenic CCOC(=O)CN1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)OC)c(OC)c2)C1=O 9259480 LJAQAGDSRKGZQM-NTUHNPAUSA-N 488.312 2.609 0 40 JFAB Nc1nc(SCC(=O)Nc2ccccc2F)[nH]c(=O)c1NC(=O)c1ccc(Br)o1 9518237 OXFHSASJENYBFX-UHFFFAOYSA-N 482.291 2.830 0 40 JFAB COc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4ccc(F)cc4)nn23)cc1 9578588 LPBNSUIOILDPPU-UHFFFAOYSA-N 480.525 2.975 0 40 JFAB CCc1cc2c(SCC(=O)N(C[C@H]3CCCO3)[C@@H]3CCS(=O)(=O)C3)ncnc2s1 9633670 CSNCQQQHVRVYIQ-ZIAGYGMSSA-N 455.627 2.541 0 40 JFAB COc1ccc(Cl)cc1-c1n[nH]c(SCC(=O)N(CC(C)C)[C@@H]2CCS(=O)(=O)C2)n1 9666188 PNACPDFJJOXWOW-CQSZACIVSA-N 473.020 2.898 0 40 JFAB COc1ccc([C@@H](CNC(=O)N2CCC(NS(=O)(=O)c3ccccc3)CC2)N2CCCC2)cc1 10037566 ARNBSBRAHLFSQF-XMMPIXPASA-N 486.638 2.985 0 40 JFAB Cc1nc2ccccc2n1CCNC(=O)[C@H](C)NS(=O)(=O)c1ccc(Br)cc1 10737155 RKMJTMFYUNIBGW-ZDUSSCGKSA-N 465.373 2.590 0 40 JFAB O=C(CCCN1C(=O)c2ccccc2C1=O)NC[C@@H](c1ccco1)S(=O)(=O)c1ccccc1 11903910 NHFSUGBMMKFGBX-NRFANRHFSA-N 466.515 2.987 0 40 JFAB O=C(NC1CCCCC1)C(=O)N(C[C@@H]1CCCO1)[C@H](C(=O)NCc1ccco1)c1ccco1 12641350 YORKSPJQSWYEEG-FPOVZHCZSA-N 457.527 2.687 0 40 JFAB O=C(Cn1nc2n(c1=O)CCCCC2)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 12743369 UDCCEMKNMQBEQO-UHFFFAOYSA-N 481.547 2.983 0 40 JFAB O=C1C[C@H](C(=O)N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c2ccc(F)cc2N1 12747417 YEBVQTXBMBKYFP-KRWDZBQOSA-N 496.358 2.547 0 40 JFAB O=C([C@H]1COc2ccccc2C1)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 12979467 CHGUNKFUWZWTTG-MRXNPFEDSA-N 454.470 2.790 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)N(C)CC(=O)Nc3ccc(F)c(F)c3F)cc2)C[C@@H](C)O1 13014358 ISJLDBBBBJXKAM-OKILXGFUSA-N 499.511 2.613 0 40 JFAB COCCN(C(=O)CCOc1ccc(C(C)(C)C)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 14512296 OOHKZHNADAXSJV-UHFFFAOYSA-N 494.592 2.913 0 40 JFAB CCn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)N1CCc2ccccc21 15019843 PVCNMXVBHBBDQM-UHFFFAOYSA-N 471.608 2.946 0 40 JFAB C[C@@H](NC(=O)[C@H](CCS(C)(=O)=O)N1C(=O)c2ccccc2C1=O)c1ccc(Br)cc1 15611538 LTGDKPGFBKWIEK-ACJLOTCBSA-N 493.379 2.726 0 40 JFAB CC(=O)Nc1cccc(NC(=O)CSc2ncc(CO)n2CC(=O)NCc2ccc(C)cc2)c1 17041471 OONBMJJIEULMDH-UHFFFAOYSA-N 481.578 2.689 0 40 JFAB CN(C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O)C1CCCCC1 20483140 JICWYBNNSXUXLJ-UHFFFAOYSA-N 450.342 2.848 0 40 JFAB C[C@H](C(=O)Nc1ccc(Br)cc1)N1CCN(CC(=O)N2CCCCCC2)CC1 22924511 IHGZHYAVUIHVFJ-QGZVFWFLSA-N 451.409 2.796 0 40 JFAB Cc1cc(C)nc(-n2nc(C)c(CC(=O)N3CCN(CC(=O)Nc4cccc(C)c4C)CC3)c2C)n1 23114346 WLQICNMAKXCYDE-UHFFFAOYSA-N 489.624 2.838 0 40 JFAB COc1ccc2c(COC(=O)CN3C(=O)N[C@]4(C[C@@H](C)CC(C)(C)C4)C3=O)cc(=O)oc2c1 23717509 HJUOHLFDYMEFFS-BSEYFRJRSA-N 456.495 2.982 0 40 JFAB COc1ccc(CC[C@@]2(C)NC(=O)N(CC(=O)NCCOc3ccc(Cl)cc3)C2=O)cc1 27745435 LABYPAVOFBOQNK-HSZRJFAPSA-N 459.930 2.787 0 40 JFAB Cc1c(C)c(C)c(S(=O)(=O)N2CCN(C(=O)CNC(=O)NCc3ccccc3)CC2)c(C)c1C 32843320 OQHRMWIPQZHJLJ-UHFFFAOYSA-N 486.638 2.561 0 40 JFAB Cn1c(=O)n(CC(=O)N[C@@H](CN2CCCC2=O)c2cccc(C(F)(F)F)c2)c2ccccc21 32931143 MQYVWOOZYJEMHJ-KRWDZBQOSA-N 460.456 2.839 0 40 JFAB COC(=O)c1c(NC(=O)CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)sc2c1CCC2 34872212 QCCJGFZFCRKHKB-UHFFFAOYSA-N 498.026 2.622 0 40 JFAB COc1cc(NC(=O)Cn2c(C)cc(C)c(S(=O)(=O)c3ccccc3)c2=O)cc(OC)c1 35396702 AHHBUXBADMHZQG-UHFFFAOYSA-N 456.520 2.954 0 40 JFAB Cc1cc(-n2c(C)cc(C(=O)COC(=O)C3CCN(S(=O)(=O)c4cccnc4)CC3)c2C)no1 40072744 NJXYVUBZTKBSDG-UHFFFAOYSA-N 486.550 2.612 0 40 JFAB O=C(c1ccc(CS(=O)(=O)N2CCOCC2)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 44841285 KMYKAKWFCKNBDY-UHFFFAOYSA-N 497.539 2.830 0 40 JFAB Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)c1 58173774 PHZXFDJYFCPDHD-QGZVFWFLSA-N 471.583 2.582 0 40 JFAB CCc1ccc(-c2ccc(=O)[nH]n2)cc1S(=O)(=O)N1CCN(c2ccccc2OC)CC1 64837210 DPIKQEIPCHUNAK-UHFFFAOYSA-N 454.552 2.519 0 40 JFAB O=C(CSc1nc2ccccc2c2nc(CCN3CCCCC3)nn12)NC[C@@H]1CCCO1 65532210 VMAITFBAIJIBHK-KRWDZBQOSA-N 454.600 2.693 0 40 JFAB O=C(CC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 100681139 UZFJIWVLLFPUQP-SNEKZUEESA-N 459.033 2.956 0 40 JFAB O=S(=O)(NCc1ccc([C@H](O)c2ccco2)s1)c1ccc(N2CCCCS2(=O)=O)cc1 206686583 YRMYBDBZAFDODQ-HXUWFJFHSA-N 482.605 2.831 0 40 JFAB C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1nc(-c2ccccc2Cl)no1 222644004 DTSUWVGLXVLUDS-ZDUSSCGKSA-N 464.931 2.870 0 40 JFAB CCCSc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCN(C)CC3)c2)s1 223312472 HISAUVOYDWBIOO-UHFFFAOYSA-N 476.049 2.882 0 40 JFAB Cc1ccc(Cl)cc1N([C@@H](C)C(=O)NCc1ccc(CN2CCOCC2)cc1)S(C)(=O)=O 224560702 LOPNRSPLHWCDNP-SFHVURJKSA-N 480.030 2.952 0 40 JFAB CS(=O)(=O)N(CCCC(=O)NCc1ccc(CN2CCOCC2)cc1)c1ccccc1F 224582111 VJAIHYFSXPIMLO-UHFFFAOYSA-N 463.575 2.521 0 40 JFAB COc1ccc(N([C@@H](C)C(=O)Nc2nnc(SC(C)C)s2)S(C)(=O)=O)cc1OC 225307301 LYPJMDJTZFJQAN-NSHDSACASA-N 460.603 2.849 0 40 JFAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cc1C 226065605 OQJXJNDJVDVACG-UHFFFAOYSA-N 497.639 2.602 0 40 JFAB O=C(COc1ccc(/C=c2\sc3nc(-c4ccncc4)nn3c2=O)cc1)Nc1ccc(F)cc1 256055796 ULDRFTSBDJYNIX-MOSHPQCFSA-N 473.489 2.917 0 40 JFAB CC(C)(NC(=O)Cc1ccc(F)cc1)C(=O)N1CCOC[C@@H](Cc2ccc3cc[nH]c3n2)C1 257216117 CTECJRDRQNCUFW-SFHVURJKSA-N 452.530 2.857 0 40 JFAB CCN(CC(=O)N1C[C@H](C(=O)OC)Oc2ccccc21)S(=O)(=O)c1cc(Cl)ccc1Cl 260749099 SSJVOKAVSUMAMP-QGZVFWFLSA-N 487.361 2.971 0 40 JFAB COC(=O)c1c(NC(=O)CN(c2ccc(C)c(Cl)c2)S(C)(=O)=O)sc2c1CCN(C)C2 408614761 HKOXQDILLZOQDG-UHFFFAOYSA-N 486.015 2.889 0 40 JFAB Cc1ccccc1NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 408654795 BSQJNTCJZFRKGQ-VATUJKLESA-N 458.514 2.895 0 40 JFAB C[C@@H](C(=O)N1CCN(c2cccc(Cl)c2)CC1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 408704506 OQORTMNFIOEMLP-INIZCTEOSA-N 479.986 2.615 0 40 JFAB O=C(C[C@H](c1cc2c(cc1O)OCO2)c1coc2ccccc2c1=O)N[C@@H]1CN2CCC1CC2 524730702 SXSFVLBFSNIOJW-YLJYHZDGSA-N 462.502 2.960 0 40 JFAB biogenic Cc1ccccc1N1CCC(O)(CN2CCOC[C@@](O)(COc3ccc(F)c(F)c3)C2)CC1 585282736 NGTZEBXVLKGNGQ-RUZDIDTESA-N 462.537 2.747 0 40 JFAB CN1CCC[C@@H](CCNC(=O)CN2CCC3(CCCCc4ccccc4OCCNC3=O)CC2)C1 643558869 UOLUTKKQNTYFBK-QHCPKHFHSA-N 484.685 2.838 0 40 JFAB O=C(CCCOc1ccccc1F)N1CCC2(CCCCn3cc(nn3)COCCNC2=O)CC1 643563950 MYFAPNLIKVGXHQ-UHFFFAOYSA-N 487.576 2.702 0 40 JFAB O=C(O)CNC(=O)c1ccc2c(c1)Cc1cccc(c1)CN(Cc1ccccn1)CCOCCO2 643579557 ACZYOCGXTSQJTE-UHFFFAOYSA-N 475.545 2.898 0 40 JFAB CNC(=O)c1ccccc1N=c1[nH]c(Nc2ccc(N3CCN(CCCN)CC3)cc2)ncc1Cl 1911936320 UJADJYISGUHANC-UHFFFAOYSA-N 495.031 2.870 0 40 JFAB COc1ccccc1NC(=O)CN(Cc1ccco1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 3459340 LAXKGWSDDSSMIM-UHFFFAOYSA-N 485.562 2.885 0 40 JFAB CC(C)[C@H](C(=O)NC1CCCCC1)N(C[C@@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1 4388825 RUVCSDIPXINFSD-NZQKXSOJSA-N 497.633 2.585 0 40 JFAB CCC[C@@H](C(=O)NC1CCCCC1)N(C[C@@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1 4400525 LMAVNIGBPQYFML-UNMCSNQZSA-N 497.633 2.729 0 40 JFAB O=C(NCCc1ccc(F)cc1)C(=O)NC[C@@H](c1cccs1)S(=O)(=O)c1ccccc1 8584746 MISKLZNLWRSKNH-FQEVSTJZSA-N 460.552 2.877 0 40 JFAB CC(C)CN(C(=O)COC(=O)c1cccc(NC(=O)OC(C)(C)C)c1)[C@H]1CCS(=O)(=O)C1 9113953 IEPMYBCRMJVSNZ-SFHVURJKSA-N 468.572 2.862 0 40 JFAB CC[C@]1(c2ccc(OC)cc2)NC(=O)N([C@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)C1=O 9209025 FWBIFXYUNAWETN-CRICUBBOSA-N 466.538 2.716 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc([C@H](C)NC(=O)c2nn(CC)c(=O)c3ccccc23)cc1 9316172 VTTSTSAXWZGRMO-INIZCTEOSA-N 456.568 2.938 0 40 JFAB O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 9396782 MEQALDFWZWOXCT-UHFFFAOYSA-N 465.959 2.510 0 40 JFAB CCOc1ccc(C(=O)NCC(=O)OCC(=O)Nc2ccccc2OC(F)F)cc1OCC 9403155 PWHIVPWAKVYHFR-UHFFFAOYSA-N 466.437 2.997 0 40 JFAB CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2ccc[n+]([O-])c2)c1 9562757 BAFVDHIAAVZZJI-UHFFFAOYSA-N 489.937 2.984 0 40 JFAB COc1cc2c(cc1OC)[C@H](C)N(C(=O)N[C@H]1CC(=O)N(c3ccc4c(c3)OCCO4)C1)CC2 9568820 VIKDFMYDPKSQKE-RDJZCZTQSA-N 467.522 2.909 0 40 JFAB CCOc1ccc(S(=O)(=O)NCCC(=O)Nc2ccc3nc(N4CCOCC4)sc3c2)cc1 9613821 HMDVFVZGEVHKRO-UHFFFAOYSA-N 490.607 2.839 0 40 JFAB COc1ccc([C@@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2C(=O)CCCC(=O)O)cc1 9673767 RSXGJFIXSZGZRC-FQEVSTJZSA-N 459.524 2.999 0 40 JFAB COCCNC(=O)NC(=O)COC(=O)c1c(-c2ccccc2)csc1NC(=O)C=C(C)C 9747213 VDLYJJOGVOXHKL-UHFFFAOYSA-N 459.524 2.949 0 40 JFAB O=C(Cc1csc(NS(=O)(=O)c2ccccc2)n1)N1CCN(c2ccc(F)cc2)CC1 9821390 DMLFZGAPMXCGBG-UHFFFAOYSA-N 460.556 2.974 0 40 JFAB CC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(CCOc1ccc(C)cc1)c1c(C)cccc12 9872122 UMAKGYWFLZXOSC-HSZRJFAPSA-N 452.536 2.884 0 40 JFAB Cc1nn(-c2ccccc2)c(C)c1CNC(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 10026374 ACFKXGLVGANDQS-UHFFFAOYSA-N 477.590 2.966 0 40 JFAB C[C@H](OC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)C(=O)Nc1ccc(Cl)cn1 11053181 NUGAIZWWVIFQBZ-NSHDSACASA-N 497.865 2.978 0 40 JFAB CC[C@H]1CCCCN1C(=O)Cn1c(=O)c2c(C)cc(C)nc2n(-c2ccccc2OC)c1=O 12419146 QGXQNCHOUAQCKD-SFHVURJKSA-N 450.539 2.964 0 40 JFAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3 12540752 BIFAFYAJMLUEDN-UHFFFAOYSA-N 470.551 2.634 0 40 JFAB COc1ccc(C(=O)NCC(=O)Nc2c(C)cc(C)cc2C)cc1S(=O)(=O)N1CCCC1 12754227 DVCNTEOTQONOSU-UHFFFAOYSA-N 459.568 2.773 0 40 JFAB CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1 12763983 IEFQDLXPKJRJBU-UHFFFAOYSA-N 471.501 2.722 0 40 JFAB COc1ccc(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccs2)cc1S(N)(=O)=O 12771494 DSDRJFDALYQYIT-GOSISDBHSA-N 498.586 2.865 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc4c3O[C@@H](C)[C@H]4C)CC2)cc1OC 12806376 UQNBVMYKUKCZHI-CVEARBPZSA-N 460.552 2.735 0 40 JFAB C[C@H](NC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1)c1cccs1 12895402 QKNDRRQMPKZZFW-AWEZNQCLSA-N 494.620 2.789 0 40 JFAB CCOc1cc(C(=O)OCc2cccc(OC)c2OC)ccc1OCC(=O)N1CCOCC1 12904741 GOLDMWUJMDMVSH-UHFFFAOYSA-N 459.495 2.697 0 40 JFAB COc1ccc(N(CC(=O)NCc2ccco2)C(=O)CCC(=O)Nc2nccs2)c(OC)c1 13501985 XLLOEVMSILATOD-UHFFFAOYSA-N 472.523 2.822 0 40 JFAB CCOC(=O)c1cccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c1 13676471 NNLHNJNKDKTNGV-UHFFFAOYSA-N 452.916 2.790 0 40 JFAB Cc1oc2cc3oc(=O)c(CC(=O)N[C@@H]4CS(=O)(=O)C[C@@H]4O)c(C)c3cc2c1-c1ccccc1 13730530 LIMBCRQBGYLHSX-UXHICEINSA-N 481.526 2.640 0 40 JFAB O=C(CCn1nc(-c2cccs2)oc1=O)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1 14112233 ZQEWZYRDQGSYQR-UHFFFAOYSA-N 474.520 2.665 0 40 JFAB COc1ccc(-c2cc(C(=O)N3CCN([C@H]4CCS(=O)(=O)C4)CC3)c3ccccc3n2)cc1OC 14114682 BQIUXLABRACEIG-IBGZPJMESA-N 495.601 2.864 0 40 JFAB Cc1cnc(C(=O)N2CCN(Cc3nc4scc(-c5cccs5)c4c(=O)[nH]3)CC2)cn1 14231423 SBKZHSVEUJKLFG-UHFFFAOYSA-N 452.565 2.770 0 40 JFAB Cc1ccc(CNC(=O)NCC(=O)N2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)cc1 14482934 YKJVGJMVWIMDAK-UHFFFAOYSA-N 499.420 2.634 0 40 JFAB CS(=O)(=O)N(Cc1nnc(SCC(=O)NC2CC2)n1-c1ccccc1)c1ccc(F)cc1 15019804 JENUKZXGNZLJNO-UHFFFAOYSA-N 475.571 2.743 0 40 JFAB COc1ccccc1N1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)CC1 15576527 ZJQJXAKNTYIBQP-SFHVURJKSA-N 461.559 2.584 0 40 JFAB COc1ccccc1C1=NS(=O)(=O)N(C)C(C(=O)Nc2ccn(Cc3ccccc3C)n2)=C1 15860894 LGESAVARWMSHSP-UHFFFAOYSA-N 465.535 2.750 0 40 JFAB CCOC(=O)[C@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@@H]1c1cc(OC)c(O)c(OC)c1 19818540 UEMKWYLOCJIRMM-NHCUHLMSSA-N 483.521 2.911 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(OC)c(OC)c3)CC2)cc1 20017246 HPWHTUOKSJNUID-UHFFFAOYSA-N 462.568 2.820 0 40 JFAB COc1ccc(N(CC(=O)NCc2ccccn2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 20235837 MMMMEYMXNPZPBZ-UHFFFAOYSA-N 455.536 2.919 0 40 JFAB COc1ccc(OC)c(NC(=O)Cn2cc(OC)c(=O)cc2CN2CCN(c3ccccc3)CC2)c1 22698661 XHEOFOBSWICBDB-UHFFFAOYSA-N 492.576 2.835 0 40 JFAB C[C@@H](NC(=O)CN1CCN(C/C=C/c2ccccc2)CC1)[C@H](c1ccccc1)N1CCOCC1 22784572 FNWCZSIBDHNNNA-ZTRUEWORSA-N 462.638 2.896 0 40 JFAB C[C@@H](C(=O)Nc1ccc(Br)cc1)N1CCN(CC(=O)N2CCCCCC2)CC1 22924517 IHGZHYAVUIHVFJ-KRWDZBQOSA-N 451.409 2.796 0 40 JFAB COc1ccc(Cl)cc1NC(=O)CN(C(=O)N1CCN(C)CC1)S(=O)(=O)c1ccc(C)cc1 22996843 WEMNVYNTXWDZSL-UHFFFAOYSA-N 495.001 2.654 0 40 JFAB COc1cc(NC(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCCO4)C2=O)c(OC)cc1Cl 24992996 ISROOJBDBKAYBB-JOCHJYFZSA-N 475.885 2.534 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)c3ccc(CN4CCCC4=O)cc3)CC2)cc1 25916890 ZDZSTOAXKUPYGJ-UHFFFAOYSA-N 455.580 2.654 0 40 JFAB Cc1ccc(CCC2CCN(C(=O)CNC(=O)CNS(=O)(=O)c3ccc(C)cc3)CC2)cc1 29423076 ZVWXHGBTDZZCFW-UHFFFAOYSA-N 471.623 2.569 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3OCc3noc(C)n3)CC2)c(C)c1 30885707 DIQKCCHRLKWKLH-UHFFFAOYSA-N 470.551 2.721 0 40 JFAB C[C@H](Sc1nnc(-c2cccnc2)n1[C@@H]1CCCC[C@H]1C)C(=O)N[C@@H]1CCS(=O)(=O)C1 32774411 QWQNCNVCGOHFAD-CYGHRXIMSA-N 463.629 2.875 0 40 JFAB Cc1ccc(S(=O)(=O)Nc2ccc(CC(=O)N3CCN(c4ncccn4)CC3)cc2)cc1C 32913152 VXKWUVVXMFLHCR-UHFFFAOYSA-N 465.579 2.786 0 40 JFAB COCCCNC(=O)CN1CCN(C(=O)c2cc3c(C)nn(Cc4ccc(F)cc4)c3s2)CC1 35362627 AEJHWLIDLQQPBU-UHFFFAOYSA-N 487.601 2.504 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C1CCN(Cc2cccc(C)c2)CC1 39773300 GJXRVZUPNLGDNZ-UHFFFAOYSA-N 487.622 2.875 0 40 JFAB Cc1cc(=O)c(C(=O)N2C[C@@H](C(=O)N(C)C)Oc3ccccc32)nn1-c1ccccc1Cl 40005324 KNQQLNSRUHJWPS-FQEVSTJZSA-N 452.898 2.690 0 40 JFAB CCCS(=O)(=O)N1CCCC[C@H]1C(=O)Nc1ccc2nc(N3CCOCC3)sc2c1 40150795 FWEKORMXVSAGKF-KRWDZBQOSA-N 452.602 2.666 0 40 JFAB CCOc1ccccc1[C@@H]1NC(=O)NC(CN2CCN(c3ccccc3)CC2)=C1C(=O)OC 57415724 PFKZEYVFXBMXNJ-QHCPKHFHSA-N 450.539 2.689 0 40 JFAB COCc1nc2sc(C(=O)N[C@@H](c3cccc(OC)c3)c3nccn3C)c(C)c2c(=O)[nH]1 58305154 TWFDUMUBSJDKKG-KRWDZBQOSA-N 453.524 2.701 0 40 JFAB Cc1ccc(NC(=O)[C@H](C)N2CC[C@H](Nc3ccccc3)C2)cc1S(=O)(=O)N1CCOCC1 71862786 DJZSIRJFOUSZPH-UGKGYDQZSA-N 472.611 2.529 0 40 JFAB CCCCCCn1c(N2CCN(CCCc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C 96306424 ZUOQCLWPELWSKK-UHFFFAOYSA-N 452.603 2.758 0 40 JFAB CCN1C(=O)/C(=c2/s/c(=C3\C=Cc4ccccc4N3CC)c(=O)n2-c2ccccc2)N(C)C1=S 100501666 ZFPJSTWLHNZJEK-FJAVDCPESA-N 488.638 2.748 0 40 JFAB CC(=O)NC12C[C@H]3C[C@H](C1)CC(C(=O)OCC(=O)NCC(=O)Nc1c(C)cc(C)cc1C)(C3)C2 103202897 HPBUHOKMFZFDSM-XCGOXOSTSA-N 469.582 2.685 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 222504075 KVAZDELHEBNLGY-QGZVFWFLSA-N 466.003 2.886 0 40 JFAB COc1cc(CN(C)C(=O)[C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)cc(OC)c1OC 222537908 VIJVTTCDLPJXEL-SFHVURJKSA-N 462.568 2.772 0 40 JFAB COc1ccc(CN(C(=O)Cc2ccc(Cl)cc2)[C@H](C)C(=O)NCCN2CCOCC2)cc1 222999266 OIKVVHURVMKOKD-LJQANCHMSA-N 474.001 2.757 0 40 JFAB CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 223504717 BLIBVVPATKVHSI-FQEVSTJZSA-N 489.638 2.958 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 223607390 NYALHVBJYNKOLO-HXUWFJFHSA-N 459.612 2.931 0 40 JFAB COc1cccc(N(CCCC(=O)NCCc2ccc(OC)c(OC)c2)S(C)(=O)=O)c1 223919504 KLGGOZQZNSHLAV-UHFFFAOYSA-N 450.557 2.618 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 224173185 JIWXAQFVTGIHGD-NRFANRHFSA-N 485.606 2.863 0 40 JFAB COc1ccc2cc(S(=O)(=O)Nc3ccc(OC)c(S(=O)(=O)N4CCOCC4)c3)ccc2c1 224196304 LSKKZCATGJENKY-UHFFFAOYSA-N 492.575 2.679 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O 225224159 FXXBAAYZXJXGTE-MRXNPFEDSA-N 496.427 2.687 0 40 JFAB CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225447903 YGUHQEQPTMDARZ-CZAYHTPWSA-N 453.583 2.702 0 40 JFAB CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 225448548 WMWMVAKKTUHLKZ-NRFANRHFSA-N 485.606 2.597 0 40 JFAB COc1ccccc1N1CCN(C(=O)C[C@H](NS(C)(=O)=O)c2ccc(Cl)cc2)CC1 225952308 NKXXBBAVUGTOER-SFHVURJKSA-N 451.976 2.678 0 40 JFAB CN(C)CCN1CCN(C(=O)c2nc([C@H]3CCCN3C(=O)c3ccccc3)n3ccccc23)CC1 306128076 GPNAECBUTRYFAE-HSZRJFAPSA-N 474.609 2.631 0 40 JFAB CCS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCc1cccnc1)c1ccc2c(c1)OCO2 408705947 QXILUFALVHZGCU-UHFFFAOYSA-N 496.545 2.535 0 40 JFAB CCN1C(=O)/C(=c2\sc3nc(-c4ccccc4Br)nn3c2=O)c2ccccc21 2172170 XNLBJDTYUXGPGQ-NXVVXOECSA-N 453.321 2.865 0 40 JFAB Cc1ccc2c(c1C)NC(=O)[C@@]21N[C@H](CCC(=O)O)[C@H]2C(=O)N(C3CCCCCC3)C(=O)[C@H]21 2726699 BTLIAYOFFDPVGR-NRGSMNHXSA-N 453.539 2.611 0 40 JFAB biogenic CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)C[C@@](O)(c1ccccc1)C(F)(F)F)n2CC 8745102 JVZMKWCGZCKFLZ-OAQYLSRUSA-N 482.459 2.590 0 40 JFAB C[C@H](Sc1nnc(COc2ccc(Cl)cc2)n1N)C(=O)NC(=O)NC1CCCCC1 8965945 QBKNGAIOJBRMQN-LBPRGKRZSA-N 452.968 2.863 0 40 JFAB CCCCN1C(=O)[C@@H]2[C@@H]([C@H](O)c3ccc(Cl)cc3)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 9058611 FCCFRZPQNNQUST-AIBQHXCESA-N 453.926 2.594 0 40 JFAB Cc1cc(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(C)n1C[C@@H]1CCCO1 9376940 ATLAQNTULLMQAZ-FQEVSTJZSA-N 462.568 2.567 0 40 JFAB COc1ccc([C@@H]2CC(=O)N(CC(=O)N3CCCCC3)c3ccccc3S2(=O)=O)cc1OC 9416668 UTPURFLQFOMAKD-QFIPXVFZSA-N 472.563 2.968 0 40 JFAB Cc1cc(N2CCN(C(=O)CN3C(=O)N[C@@]4(C[C@@H](C)CC(C)(C)C4)C3=O)CC2)nc(C(C)C)n1 9498152 IYOYMHDGMKTOPX-SSOJOUAXSA-N 470.618 2.694 0 40 JFAB COc1ccc(-n2cnnc2SCC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)cc1 9512030 AGMKHCJZMBHYLF-UHFFFAOYSA-N 461.569 2.565 0 40 JFAB CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)Nc2ccc3c(c2)OCCO3)c2ccccc21 9519583 SMHFIHIAHTYWOP-UHFFFAOYSA-N 485.562 2.693 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)Nc2ccc(C)cc2)cc1 9745492 XTUMWHGUIXRYHY-LJQANCHMSA-N 459.568 2.692 0 40 JFAB C[C@@H]1Oc2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)NC[C@@H]4CCCO4)c3)cc2NC1=O 9834480 WHLQTZZLCDGVMZ-WFASDCNBSA-N 479.942 2.769 0 40 JFAB CCOc1ccc(OCCC(=O)O[C@@H](C)C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cc1 9963346 UWGKSFQLZWERPJ-KRWDZBQOSA-N 478.567 2.983 0 40 JFAB CCOc1ccc(N(CC(=O)NC[C@@H]2CCCO2)S(=O)(=O)c2cc(C)ccc2OC)cc1 10300187 AYSMKBXBWFTCKT-FQEVSTJZSA-N 462.568 2.893 0 40 JFAB CCN(C(=O)[C@H](C)OC(=O)c1cc(-c2ccco2)nc2c1cnn2C(C)C)[C@@H]1CCS(=O)(=O)C1 11047358 SETUZNBUJMYDEL-JKSUJKDBSA-N 488.566 2.853 0 40 JFAB CCCCOC(=O)C[C@@H]1C(=O)NCCN1C(=O)c1cc(Br)ccc1OCCC 12137771 VDABMPKULDTZGV-MRXNPFEDSA-N 455.349 2.912 0 40 JFAB O=C(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)c1ccc(-c2nnn[nH]2)cc1 12541706 MQVBSWKFRJENCR-UHFFFAOYSA-N 478.490 2.691 0 40 JFAB C[C@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(C(N)=O)cc2)cc1 12551972 OMCJIJKKBLNXKS-GJZGRUSLSA-N 451.570 2.538 0 40 JFAB O=C(CN1C(=O)CC2(CCCCC2)C1=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 12767608 QBMZBJLCUNFZJU-UHFFFAOYSA-N 461.584 2.899 0 40 JFAB Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N1CCN(C(=O)c2cccnc2-n2cncn2)CC1 12778231 NEHXAPSMPJRYDK-UHFFFAOYSA-N 482.610 2.723 0 40 JFAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)C[C@@H]3c4ccccc4C=CN3C(C)=O)CC2)cc1 12789822 BWLYJFJSLHITHV-XMMPIXPASA-N 481.574 2.686 0 40 JFAB C[C@H](Sc1nnc(NC[C@H]2CCCO2)s1)C(=O)Nc1sc2c(c1C(N)=O)CCC2 12940400 VIRZAYUNUJIDBU-VHSXEESVSA-N 453.615 2.897 0 40 JFAB C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N(C)C[C@@H]1COc2ccccc2O1 13119824 FIWCJILRYLOFEE-IEBWSBKVSA-N 459.568 2.570 0 40 JFAB Cc1ccc(S(=O)(=O)NCc2ccco2)cc1C(=O)OCC(=O)NC(=O)N[C@H]1CCCC[C@@H]1C 13149022 NQMWCOVOZJWHPD-JXFKEZNVSA-N 491.566 2.628 0 40 JFAB CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](CC(=O)O)c3ccccc3)CC2)c1 13427704 DFYDTIUCPJILOV-NRFANRHFSA-N 458.536 2.622 0 40 JFAB COC(=O)C1CCN(C(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)CC1 13669461 AMYQLIDSEBKURW-UHFFFAOYSA-N 456.870 2.536 0 40 JFAB CC[C@@H](C(=O)Nc1cccc(N(C)S(C)(=O)=O)c1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716534 FNALMEFKFPIHAG-FQEVSTJZSA-N 467.613 2.883 0 40 JFAB COC(=O)c1ccc(C)c(NC(=O)CSCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1 14663127 VOCJNJAEQBLZHG-UHFFFAOYSA-N 482.562 2.890 0 40 JFAB COc1ccc(CCN2C(=O)[C@@H]3[C@H](C(C)C)N[C@]4(C(=O)Nc5c(Cl)cccc54)[C@@H]3C2=O)cc1OC 16024585 AEDJGYAMWXYUMV-JYEBCORGSA-N 497.979 2.976 0 40 JFAB COC[C@@H](C)NC(=O)c1cc(-c2ccc(C)cc2)nc2c1c(C)nn2[C@H]1CCS(=O)(=O)C1 17051349 LITYOTDJMOFNLK-QAPCUYQASA-N 456.568 2.839 0 40 JFAB O=C(NCCn1ncc2c(N3CCN(c4ccccc4)CC3)ncnc21)C(=O)c1c[nH]c2ccccc12 17190487 TXIDCYFMQFWTMY-UHFFFAOYSA-N 494.559 2.633 0 40 JFAB CC1=C(C(=O)OC(C)C)[C@H](c2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC(C)C)cc2)NC(=O)N1 18024697 LMAFAFNDXVWHFP-BGYRXZFFSA-N 470.526 2.846 0 40 JFAB Cc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)S(C)(=O)=O)cc1 20106499 DKLDVUQILICNTA-UHFFFAOYSA-N 474.564 2.596 0 40 JFAB CC(=O)c1ccc(S(=O)(=O)NCCC(=O)N2CCN(Cc3cccc(Cl)c3)CC2)cc1 21925651 ADZZLIQIQIZYAY-UHFFFAOYSA-N 463.987 2.555 0 40 JFAB Cc1sc2nc(CN3CCN(CC(=O)N4CCCc5ccccc54)CC3)[nH]c(=O)c2c1C 22246931 MGFDSODKZXZONO-UHFFFAOYSA-N 451.596 2.698 0 40 JFAB C[C@H]1Cc2cc(-c3cc(C(=O)Nc4ccc(S(=O)(=O)N5CCOCC5)cc4)no3)ccc2O1 27749956 RWMLYAXHVGSVSZ-HNNXBMFYSA-N 469.519 2.938 0 40 JFAB Cc1csc(=O)n1CCCC(=O)O[C@H](C)C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21 27912916 SATYPNJHQWQHMP-GFCCVEGCSA-N 471.457 2.934 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)OCc3ccc(OC)c(F)c3)CC2=O)cc1 32672157 XWAINXDDQRYKNX-KRWDZBQOSA-N 478.542 2.961 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)CSc3ccccc3C)CC2)c(C)c1 32910986 AJRDOEJUMHFDCS-UHFFFAOYSA-N 476.620 2.780 0 40 JFAB CCOc1ccc(NC(=O)[C@@H]2CCCN(C(=O)N(CC)CC)C2)cc1S(=O)(=O)N1CCCC1 32913094 CADMJZMKXLEDIQ-GOSISDBHSA-N 480.631 2.982 0 40 JFAB C[C@H](C(=O)c1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 35399849 GAOHWVFTTMTHFV-MRXNPFEDSA-N 455.536 2.517 0 40 JFAB CCOC(=O)c1ccccc1NC(=O)CSc1nnc(NC(=O)c2snnc2C)s1 70634946 FAIPBWPPFZEWEB-UHFFFAOYSA-N 464.554 2.858 0 40 JFAB COc1ccc(CN2C(=O)/C(=C\Nc3ccc(S(N)(=O)=O)cc3)c3ccccc3C2=O)cc1 96634926 DOBYZHAPFFWNGY-HMAPJEAMSA-N 463.515 2.978 0 40 JFAB CCn1ccc(/C=c2/sc3n(c2=O)[C@H]2c4ccccc4O[C@](C)(N=3)[C@@H]2C(=O)Nc2ccccc2C)n1 101609296 QWCQXKFCBOZEKJ-CXYXYYANSA-N 499.596 2.850 0 40 JFAB COc1ccccc1Nc1nc(N)nc(COC(=O)[C@@H]2CC(=O)N([C@@H]3CCC[C@H](C)[C@@H]3C)C2)n1 104873025 WFOOMEZWBZQJLX-LISAXSMJSA-N 468.558 2.922 0 40 JFAB C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)N(C)[C@H](C)c1ccc(-n3cncn3)cc1)C2=O 104885302 MZPNJKRPNULYSG-OJLQRUNKSA-N 452.559 2.924 0 40 JFAB COc1ccc(CC(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3cccc(OC)c3)n2C)cc1 108202172 IRXOXMVHAILBLE-HNNXBMFYSA-N 469.567 2.983 0 40 JFAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc4c(c3)OCO4)c(=O)n2[C@@H]1c1ccc(Cl)cc1 111909877 GYQFBRSBXMYALW-JZVSFUAJSA-N 468.918 2.790 0 40 JFAB Cc1cccc(NC(=O)CCN2C(=O)[C@H]3[C@H]4C[C@@H]([C@@H]5Sc6[nH]c(=O)sc6C=C54)[C@@H]3C2=O)c1 170612649 HLKYYESPTLHTQY-YIBUMMLISA-N 467.572 2.882 0 40 JFAB Cc1ccc(NC(=O)COc2ccc(/C=C3/SC(=O)N(CC(=O)N4CCOCC4)C3=O)cc2)cc1 214694825 AYEGPGKHEJDCTL-KGENOOAVSA-N 495.557 2.908 0 40 JFAB CC[C@@H](C(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1ccccc1F)S(C)(=O)=O 223881123 OKZYPVVXGZNBIR-KSSFIOAISA-N 456.561 2.651 0 40 JFAB O=C(c1cccc(N2CCCCS2(=O)=O)c1)N1CCOC[C@H](Cc2cccc3[nH]ncc23)C1 257259418 KYGOFRYYJJHNKG-GOSISDBHSA-N 468.579 2.824 0 40 JFAB CC(=O)N1CCN(CC(=O)NCCc2nc3ccccc3[nH]2)C[C@@H](Cc2cccc3cccnc23)C1 257323022 WILPCDZNYUQHLH-OAQYLSRUSA-N 484.604 2.793 0 40 JFAB CCCC[C@H](C(=O)OCC(=O)Nc1ccc(NC(C)=O)cc1)N1C(=O)c2ccccc2C1=O 408667293 SJQLKQJPWOEHQJ-HXUWFJFHSA-N 451.479 2.982 0 40 JFAB O=C(c1ccc(N2C(=O)c3nc4ccccc4nc3C2=O)cc1)N1CCN(c2ccccn2)CC1 408974266 DRDCNDZGWLSTDJ-UHFFFAOYSA-N 464.485 2.788 0 40 JFAB COc1ccc([C@@H]2[C@H](NC(=O)c3ccccc3)C(=O)N/[N+]2=C\c2ccc(OC)c(OC)c2)cc1 409055868 LJWZNXHCAZKOBW-HTZJYPRQSA-O 460.510 2.729 0 40 JFAB Cc1cc(C)cc(OC[C@@]2(O)CN(CC3(O)CCN(c4ccccc4F)CC3)CC[C@@H]2O)c1 585287573 OSXSMEKXSGSUDQ-AHWVRZQESA-N 458.574 2.651 0 40 JFAB COc1cc2c(cc1OC)CN(C(=O)CCCN1C(=O)[C@H]3Cc4ccccc4CN3C1=O)CC2 604405062 VELPPOWNVMZAIA-OAQYLSRUSA-N 463.534 2.758 0 40 JFAB biogenic CN1CCCCCCCCO[C@@H]2CN(C(=O)Cn3ccnc3)C[C@H]2Oc2ccccc2C1=O 643582190 NWUZPACNOSOMTB-DHIUTWEWSA-N 454.571 2.984 0 40 JFAB COCc1nc([C@H]2CC[C@@H](O)[C@H](NC(=O)Nc3ccc(F)c(F)c3)C2)n(-c2cccnc2)n1 2332241738 ZANLITKTMVKVMX-MJXNMMHHSA-N 458.469 2.906 0 40 JFAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1nnnn1C1CCCC1)C[C@H]1CCCO1)OCCO3 1373764 AFBOCINYSNOPJH-LJQANCHMSA-N 466.542 2.582 0 40 JFAB COCCN(C(=O)Cc1cccc2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 3528556 BRYBOQHUHBBPSU-UHFFFAOYSA-N 458.518 2.542 0 40 JFAB O=C(Cc1c(Cl)cccc1Cl)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 3557194 DDACSXRKKIDZRT-UHFFFAOYSA-N 471.362 2.840 0 40 JFAB CCn1cc(C(=O)Nc2nncs2)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccco4)CC3)cc21 8995862 BYWZJBFPWYSTGX-UHFFFAOYSA-N 496.524 2.820 0 40 JFAB Cc1cccn2c(=O)c3c(nc12)N1CCCCC[C@@H]1[C@]1(C3)C(=O)NC(=O)N(CCc2ccccc2)C1=O 9012199 WMHVKQLNUFTBJG-LYZGTLIUSA-N 499.571 2.616 0 40 JFAB C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)O)[C@@H](C)O)CC[C@]4(C)[C@@H]3CC[C@@]21C 9033543 ZPIRFHWAOIDNJC-NZRMVOOUSA-N 486.609 2.636 0 40 JFAB COc1cc(NC(=O)[C@@H]2CCC(=O)N2[C@H]2OC(=O)c3c2ccc(OC)c3OC)cc(OC)c1 9129806 IJSQSOWUEJTIKQ-AOMKIAJQSA-N 456.451 2.520 0 40 JFAB O=C(CNc1ccccc1C(=O)NC[C@H]1CCCO1)Nc1cc(Cl)ccc1-n1cncn1 9208348 PDDCZKGMZNQGPU-MRXNPFEDSA-N 454.918 2.880 0 40 JFAB CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)[C@@H]1CC(=O)N(Cc2ccccc2Cl)C1 9221337 HOYFZRNQLYXGFY-LJQANCHMSA-N 484.984 2.622 0 40 JFAB COCCCN1C(=O)NC(=O)/C(=C2\C[C@@H](c3cn(Cc4ccccc4)c4ccccc34)NN2)C1=O 9409755 WNNJRYTVQZARFS-ZQKSFYQXSA-N 473.533 2.598 0 40 JFAB CCN(CC)S(=O)(=O)c1cc(C(=O)O[C@H](C)C(=O)Nc2ccc3c(c2)OCCO3)ccc1OC 9443182 SSVIUYOMMDGTDO-OAHLLOKOSA-N 492.550 2.681 0 40 JFAB CCN(C(=O)[C@H](C)Sc1nnc(Cc2cccs2)n1C1CC1)[C@H]1CCS(=O)(=O)C1 9501470 XKYJKBXOFFSLIX-ZFWWWQNUSA-N 454.643 2.782 0 40 JFAB CCSc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)s1 9717066 DFVZHZDUBHVEMV-UHFFFAOYSA-N 497.668 2.914 0 40 JFAB CCCCn1c(CSc2nnc(-c3cccs3)n2N)nc2cc(S(N)(=O)=O)ccc21 9731341 AZBCIONPOJUONO-UHFFFAOYSA-N 463.614 2.810 0 40 JFAB COc1ccccc1CNC(=O)C(=O)NCC[C@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1C 9749948 ZHBPEQREOUUQAE-HXUWFJFHSA-N 491.585 2.509 0 40 JFAB CC1=NN(CCNc2ccc(Oc3ccccc3)cc2)c2nc3c(c(=O)n(C)c(=O)n3C)n2C1 10108794 ZXBLQVZASRKHFJ-UHFFFAOYSA-N 459.510 2.534 0 40 JFAB COc1ccc(S(=O)(=O)CCC(=O)N2CCN(c3nc4c(OC)cccc4s3)CC2)cc1 10219537 AOQRHBMXGQMFNJ-UHFFFAOYSA-N 475.592 2.826 0 40 JFAB COc1ccc(CCCN(C)S(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1OC 10219885 AWBXSZWGFKTXFE-UHFFFAOYSA-N 482.624 2.742 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H](C)N3c4cccc5cccc(c45)S3(=O)=O)CC2)cc1 10288448 XKQAYKPRNHQYSO-SFHVURJKSA-N 499.614 2.579 0 40 JFAB CCN(CC(=O)Nc1cc(Cl)ccc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 10430658 XBUWCHPYDSKOLL-UHFFFAOYSA-N 462.337 2.939 0 40 JFAB C[C@H](OC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1)C(=O)NC1CCCC1 11204776 XBFYRZSIXLHPTM-IBGZPJMESA-N 485.606 2.802 0 40 JFAB CCN(CC)[C@@H](CNC(=O)c1cccc(N2C(=O)CCS2(=O)=O)c1)c1ccc(OC)cc1 11998194 OSBHILYYVKBSNG-NRFANRHFSA-N 459.568 2.575 0 40 JFAB O=C1CCS(=O)(=O)N1c1ccc(S(=O)(=O)NC[C@@H](c2cccc(Cl)c2)N2CCCC2)cc1 11998418 QNRGKVINJNWZJB-FQEVSTJZSA-N 498.026 2.522 0 40 JFAB COC(=O)[C@@H](NS(=O)(=O)c1ccc(-n2c(=O)c(C(C)C)c(C)n2C)cc1)c1ccccc1 12372069 VLBSRAPRHBTQFD-NRFANRHFSA-N 457.552 2.800 0 40 JFAB C[C@H](C(=O)NCc1ccccc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(F)c(Cl)c1 12705735 ZJTODJQWESMZCV-LLVKDONJSA-N 475.933 2.968 0 40 JFAB CCOc1ccc(CCNC(=O)CN2C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C2=O)cc1OCC 12812955 ZHZRVRCQVUPVRZ-NRFANRHFSA-N 478.549 2.787 0 40 JFAB COc1ccc(OC)c(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2nccs2)c1 13501708 MCEPIOVRZSWAFK-UHFFFAOYSA-N 460.556 2.971 0 40 JFAB O=C(NCC1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1)Nc1cccc(F)c1 13565377 LWAGOMDJFLXSGD-UHFFFAOYSA-N 476.574 2.885 0 40 JFAB O=C(Cn1c(=O)n(CCC(=O)Nc2ccc(F)cc2)c(=O)c2sccc21)NCc1ccc(F)cc1 13593630 XCXVVJNZUHWRCA-UHFFFAOYSA-N 498.511 2.848 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)c3cc(Br)ccc3O)CC2)cc1 13987027 RTZFQFPSYBMISL-UHFFFAOYSA-N 453.358 3.000 0 40 JFAB O=C(CSc1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 14124266 SCYBHAYMDYGXED-UHFFFAOYSA-N 474.604 2.572 0 40 JFAB CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)COc2ccccc2OC)c(=O)[nH]c1=O 14699583 CSGHCQVAVOLAOT-UHFFFAOYSA-N 482.537 2.548 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)N2N=C(c3cccs3)C[C@H]2c2ccco2)c1 14773483 JCFWVSFULBMLOJ-SFHVURJKSA-N 488.591 2.911 0 40 JFAB CS(=O)(=O)N1CCCc2cc(C(=O)N3CCN(CCOc4ccc(Cl)cc4)CC3)ccc21 15109190 IPZIGAODSLQZFR-UHFFFAOYSA-N 478.014 2.889 0 40 JFAB O=C1[C@H]2C3C=CC([C@H]2C(=O)N1Cc1ccc(F)cc1)[C@H]1C(=O)N(Cc2ccc(F)cc2)C(=O)[C@H]31 15800182 ZTCYOHJEFFIATK-LXIAHWLOSA-N 462.452 2.683 0 40 JFAB Cc1nc(C)c(CCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OC(C)C)c(=O)[nH]1 16469312 BZZORFHIIQYDPZ-UHFFFAOYSA-N 476.599 2.920 0 40 JFAB O=C(NC[C@H]1COc2ccccc2O1)c1ccc(C(=O)NC[C@@H]2COc3ccccc3O2)cc1 16524985 LOUGWBHIBWYNAS-BGYRXZFFSA-N 460.486 2.826 0 40 JFAB CC[C@@H]1c2ccsc2CCN1C(=O)c1cccc(S(=O)(=O)N2CCN(C(C)=O)CC2)c1 16778687 CZSMWHIPLJNQCL-HXUWFJFHSA-N 461.609 2.751 0 40 JFAB CSc1nc2nc(C)c(CCC(=O)NC[C@H](c3ccc(F)cc3)N3CCOCC3)c(C)n2n1 18046993 FGJRUPJFAYKZHX-HXUWFJFHSA-N 472.590 2.724 0 40 JFAB CCc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCN(c3cccc(Cl)c3)CC2)cc1 19820963 RSVDFOVDMKTOGL-VXKWHMMOSA-N 483.055 2.664 0 40 JFAB CCn1c(-c2ccccc2)c(C(=O)CN2CCN(CC(=O)N3CCOCC3)CC2)c2ccccc21 22802095 XSAHADXKHNGLCB-UHFFFAOYSA-N 474.605 2.987 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1cccc(C(F)(F)F)c1 22839599 MDGBCJPMAYCAMW-UHFFFAOYSA-N 474.457 2.752 0 40 JFAB Cc1ccccc1NC(=O)CSc1nc(=O)n(CCCN2CCOCC2)c2c1CCCC2 22909233 DASSCOFAHSFACE-UHFFFAOYSA-N 456.612 2.884 0 40 JFAB Cc1sc2nc(CN3CCN([C@H](C)C(=O)Nc4ccc5c(c4)OCCO5)CC3)[nH]c(=O)c2c1C 22918905 GPVLYEWVRYDJNX-OAHLLOKOSA-N 483.594 2.517 0 40 JFAB COc1ccc(-c2cc(COC(=O)[C@H]3C[C@@H](O)CN3S(=O)(=O)c3ccc(C)c(C)c3)on2)cc1 23043589 PVFSLXRVLZNFHN-WZONZLPQSA-N 486.546 2.834 0 40 JFAB O=C(OCc1cccc(COC(=O)[C@@H]2CCCN2c2ncccn2)c1)[C@@H]1CCCN1c1ncccn1 24829924 ZAQMOTFCIJWPLF-VXKWHMMOSA-N 488.548 2.691 0 40 JFAB O=C(C[C@@H]1N=C(O)N(Cc2ccc3c(c2)OCO3)C1=O)Nc1cccc(OC(F)(F)F)c1 32095484 YWBOPEGJLGWVHU-AWEZNQCLSA-N 451.357 2.968 0 40 JFAB O=C(c1ccc(Br)cc1)N1CCC(C(=O)N2CCN(C(=O)c3ccncc3)CC2)CC1 32810849 ZJPSBYLADGSKED-UHFFFAOYSA-N 485.382 2.681 0 40 JFAB COc1cc(OC)c(N2C[C@@H](C(=O)N3CCN(C(=O)c4ccccc4)CC3)CC2=O)cc1Cl 49580863 QTALSPXSZFPSOU-KRWDZBQOSA-N 471.941 2.695 0 40 JFAB Cc1nc(-c2ccc(Cl)cc2)n(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c(=O)c1CCO 67300643 GIFURENJODJSTB-UHFFFAOYSA-N 484.959 2.895 0 40 JFAB CCN(C1CCN([C@@H]2CC(=O)N(c3ccc(F)cc3)C2=O)CC1)S(=O)(=O)c1ccccc1 100211112 HOCYDYBNQTYCGN-OAQYLSRUSA-N 459.543 2.633 0 40 JFAB O=C(O)[C@@H]1[C@@H](C(=O)Nc2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)[C@H]2C=C[C@H]1C2 102330593 GCCCUBMMAKJUAO-FHQLIMNDSA-N 452.532 2.895 0 40 JFAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 223025511 JBCGHFLRYKFUNS-OAQYLSRUSA-N 488.654 2.941 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 223705864 PFOLGWMOPQPNHM-MRXNPFEDSA-N 482.002 2.668 0 40 JFAB CC(C)CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 224495589 BTHSHIGYYHLUFS-LJQANCHMSA-N 477.602 2.824 0 40 JFAB CS(=O)(=O)N(CCCC(=O)Nc1cccc(N2CCCC2=O)c1)c1ccc2c(c1)OCCO2 224545633 QFHJBLAOVZYUOQ-UHFFFAOYSA-N 473.551 2.770 0 40 JFAB C[C@H](C(=O)NCc1ccccc1CN1CCCC1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 224778349 XYAVTCRJNJGZST-GOSISDBHSA-N 473.595 2.525 0 40 JFAB COc1ccc(-c2noc(CNS(=O)(=O)c3cc(Br)ccc3OC)n2)cc1 224936378 AJFXEWWPKZDKRC-UHFFFAOYSA-N 454.302 2.995 0 40 JFAB CCCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(N2C(=O)CCC2=O)c1 225659860 WIOMCSGUETVDLR-UHFFFAOYSA-N 459.524 2.679 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@@H](C)c3cc(OC)ccc3OC)C2)cc1 260764552 JYDWTMVTFPACQL-IRXDYDNUSA-N 462.568 2.991 0 40 JFAB COc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1 260902490 OXCHBPRBOCUKPN-HXUWFJFHSA-N 489.638 2.959 0 40 JFAB CCOc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1NC(=O)c1ccc(Cl)cc1 408592333 JYOMVHRWODDUIH-UHFFFAOYSA-N 482.002 2.992 0 40 JFAB COc1cc([C@H]2CC(=O)N=C3N=CNN32)ccc1OCC(=O)Nc1ccc(Br)cc1 409376878 DSJYTTSMTPSEFY-OAHLLOKOSA-N 472.299 2.651 0 40 JFAB CC(C)C[C@H](NC(=O)C[C@H](c1cc2c(cc1O)OCO2)c1coc2ccccc2c1=O)C(N)=O 524730506 LIBDKBFPZHRMKQ-QAPCUYQASA-N 466.490 2.766 0 40 JFAB biogenic O=C(C[C@]1(COc2cccc(Cl)c2)CN(C(=O)c2ccc(Cl)cn2)CCO1)N1CCOCC1 585282953 CBUHKEKHJMFEBJ-HSZRJFAPSA-N 494.375 2.928 0 40 JFAB O=C1NCCOCCOc2ccc(C(=O)NCCN3CCCCC3)cc2Cc2cccc1c2 643572547 DKWJCCUMGCSVIP-UHFFFAOYSA-N 451.567 2.632 0 40 JFAB O=C(C1CCCC1)N1CCCCC2(CCN(Cc3ccccn3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1 643580719 OYSGHJLPDYLQAS-BJKOFHAPSA-N 487.641 2.522 0 40 JFAB CN1CCN(C(=O)Cn2cccn2)CCOc2ccc(-c3cncnc3)cc2Cc2cccc(c2)C1=O 643582286 QMTADTYATXBHBE-UHFFFAOYSA-N 496.571 2.924 0 40 JFAB C[C@H](c1cc2cc(-c3cnn(C)c3)cnc2cc1F)n1nnc2ncc(-c3cnn(CCO)c3)nc21 1569989242 VLBZFDFQVGAJSP-CQSZACIVSA-N 484.499 2.774 0 40 JFAB Cc1ccc(C(=O)NCC(=O)OCC(=O)Nc2ccc(I)cc2)cc1C 3359710 YGTFATCSOBBMLX-UHFFFAOYSA-N 466.275 2.820 0 40 JFAB Cc1cc(C(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)CCC4)C2=O)c(C)n1[C@H]1CCS(=O)(=O)C1 8745371 WRNDQBAADWBHHJ-NBGIEHNGSA-N 483.590 2.603 0 40 JFAB COc1ccc2[nH]cc(CCNC(=O)C3CCN(C(=O)CNC(=O)c4ccccc4)CC3)c2c1 8764847 RHVFYLJVYBOXTI-UHFFFAOYSA-N 462.550 2.504 0 40 JFAB biogenic C[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)c1ccc(S(N)(=O)=O)cc1 9119514 UUXYRAJMEJYKBF-CQSZACIVSA-N 486.015 2.653 0 40 JFAB C[C@H](NC(=O)c1ccccc1NC(=O)COC(=O)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)c1ccccc1 9119885 LLBCFPXKTRDXCB-IHPCNDPISA-N 489.528 2.611 0 40 JFAB O=S(=O)(c1ccc(SCc2cc3c(cc2Br)OCCO3)nc1)N1CCOCC1 9353362 JHROAMNIEVHVAZ-UHFFFAOYSA-N 487.397 2.929 0 40 JFAB O[C@H](CNCCc1ccccc1)COc1ccc(OC[C@H](O)CNCCc2ccccc2)cc1 9428064 GGHVOBZSGLNUTN-CLJLJLNGSA-N 464.606 2.831 0 40 JFAB C[C@@H]1CN(S(=O)(=O)c2cc(C(=O)OCN3C(=O)c4ccccc4C3=O)ccc2Cl)C[C@@H](C)O1 9437326 DCXZZHUICFTOIK-ZIAGYGMSSA-N 492.937 2.548 0 40 JFAB CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)COc2ccc(Cl)cc2)c1 9440038 CGRDLQCAEDFDIZ-UHFFFAOYSA-N 461.323 2.804 0 40 JFAB CN(C[C@@H]1COc2ccccc2O1)C(=O)CSc1nnc(N2CCOCC2)n1-c1cccc(F)c1 9469338 SSHHZLPKNIEMPK-LJQANCHMSA-N 499.568 2.634 0 40 JFAB Cc1ccc(NC(=O)COc2ccc(F)c3c2C(=O)C[C@@H]3C)cc1S(=O)(=O)N1CCOCC1 9535436 KNUJXWZNAYNELN-HNNXBMFYSA-N 476.526 2.862 0 40 JFAB Cc1cc(C(=O)Cn2nnc(-c3ccc(C(N)=O)cc3)n2)c(C)n1Cc1ccc2c(c1)OCO2 9593645 RDTKJULUXXNPAF-UHFFFAOYSA-N 458.478 2.517 0 40 JFAB CCS(=O)(=O)c1cccc(C(=O)Nc2nc3ccc(S(=O)(=O)N(C)C)cc3s2)c1 9660504 CIVJNQVWMYCZCI-UHFFFAOYSA-N 453.567 2.593 0 40 JFAB O=C(CSc1nnc(-c2cccnc2)n1Cc1ccccc1)N1CCN(c2ncccn2)CC1 9663117 SIXCDXWTUGZOBE-UHFFFAOYSA-N 472.578 2.619 0 40 JFAB C[C@@H](CCc1ccccc1)NS(=O)(=O)c1ccc(Cl)c(C(=O)N[C@]2(C)CCS(=O)(=O)C2)c1 9670663 UGDUVIZVLHAYSJ-KSFYIVLOSA-N 499.054 2.947 0 40 JFAB CN(C)S(=O)(=O)c1ccc2oc(SCC(=O)Nc3ccc4c(c3)OCCCO4)nc2c1 9832115 MJCONPFYGFECIT-UHFFFAOYSA-N 463.537 2.970 0 40 JFAB Cc1cc(C2=NN=C(NCc3ccc4c(c3)OCO4)SC2)c(C)n1[C@H]1CCS(=O)(=O)C1 9993358 DDVITUFCXYFKMV-INIZCTEOSA-N 460.581 2.790 0 40 JFAB C[C@@H](OC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)C(=O)N[C@H]1CCCC[C@H]1C 11244648 MFNGCEZEFBZCAE-QINHECLXSA-N 454.564 2.853 0 40 JFAB COc1cc([C@H]2NC(N)=Nc3nc4cc5c(cc4n32)OCCCO5)cc(Br)c1O 12818088 JGNRDTLPPMIASV-KRWDZBQOSA-N 460.288 2.771 0 40 JFAB CCOC(=O)C1=C(CSc2nc3ccccc3c(=O)n2CCCOC(C)C)NC(=O)N[C@H]1C 12823690 VQSHVTCRRDHIOJ-HNNXBMFYSA-N 474.583 2.822 0 40 JFAB C[C@H]1CCC[C@@H](NC(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)[C@@H]1C 13062944 XVTKPDRTPMVUTO-RZQQEMMASA-N 454.564 2.711 0 40 JFAB O=C(CCC(=O)N(CC(=O)NC1CCCC1)Cc1ccc2c(c1)OCO2)Nc1nccs1 13151149 DKJWGMPEODFWNG-UHFFFAOYSA-N 458.540 2.678 0 40 JFAB CCOc1ccccc1N(CC(=O)NC[C@@H]1CCCO1)C(=O)CCC(=O)Nc1nccs1 13501954 AEHTYQQHWCPTIR-INIZCTEOSA-N 460.556 2.589 0 40 JFAB CCC[C@H](C(=O)NC[C@@H]1CCCO1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1ccc(F)cc1 13502851 GMVXCGOYUHEDFB-RBBKRZOGSA-N 491.585 2.601 0 40 JFAB COCCNC(=O)[C@H](c1ccc(C)o1)N(C(=O)Cn1nnc2ccccc21)c1ccc(OC)cc1 13508355 CHPCUGMHPONVSN-DEOSSOPVSA-N 477.521 2.878 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)ccc3OC)c(=O)n2[C@H]1c1ccc(OC)cc1 13602945 FAYGXGQBBXMQOU-YJADQXIJSA-N 494.569 2.824 0 40 JFAB Cc1c(C(=O)O[C@@H](C)C(=O)N2CCN(Cc3ccccc3)CC2)sc2nc3n(c(=O)c12)CCC3 14253748 RNBOWJSDWBLURX-KRWDZBQOSA-N 480.590 2.602 0 40 JFAB Cc1cc(=O)oc2cc(NC(=O)[C@H]3CCCN(C4=NS(=O)(=O)c5ccccc54)C3)ccc12 14752022 DIQXRZMXXPICNS-HNNXBMFYSA-N 451.504 2.901 0 40 JFAB COc1ccc(NC(=O)CSc2c(CC(C)C)cnc3c2c(=O)n(C)c(=O)n3C)c(OC)c1 15883674 DVZLASXRARZUAN-UHFFFAOYSA-N 472.567 2.579 0 40 JFAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N2CCCN(C)c3nc4ccccc4nc32)C1=O 17364548 SBBIEUJHVPTZFN-VWLOTQADSA-N 458.522 2.660 0 40 JFAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NC[C@H]2CCCO2)cc1Cl 20006040 LGYJFELARCOOBE-APWZRJJASA-N 452.960 2.533 0 40 JFAB O=S(=O)(c1ccc2ccccc2c1)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1 21317132 LLOHMBFPOYWAIL-UHFFFAOYSA-N 452.504 2.813 0 40 JFAB O=C(CSc1nc(C2CC2)nc2c1c(=O)[nH]c(=O)n2C1CC1)Nc1ccccc1N1CCCC1=O 22419272 OGVKXBCISZSOMU-UHFFFAOYSA-N 492.561 2.550 0 40 JFAB COc1ccc(OC)c2sc(N(CCN3CCOCC3)C(=O)[C@H]3COc4ccccc4O3)nc12 22998671 OHPANBRXOIQLFI-HXUWFJFHSA-N 485.562 2.819 0 40 JFAB CN(CC(=O)N1CCN(Cc2ccccc2)CC1)c1cnn(-c2nc3ccccc3[nH]2)c(=O)c1Cl 23908330 LVBICOLBRPRLFS-UHFFFAOYSA-N 491.983 2.543 0 40 JFAB COc1ccc(-c2cc(C(=O)N3CCN([C@@H]4CCS(=O)(=O)C4)CC3)c3ccccc3n2)cc1 23989944 VKPCHPGLUWDSTE-LJQANCHMSA-N 465.575 2.855 0 40 JFAB COc1cc(C(=O)N2CCN(Cc3nc(N)c4ccccc4n3)CC2)cc(OC)c1Br 25139684 DWYSSSLNXKJKOX-UHFFFAOYSA-N 486.370 2.950 0 40 JFAB O=C(CN1CCN(C(=O)NCc2ccc(-n3ccnc3)nc2)CC1)Nc1ccccc1C(F)(F)F 32802700 RANNNJKIDXDXIC-UHFFFAOYSA-N 487.486 2.752 0 40 JFAB Cn1c(=O)oc2cc(S(=O)(=O)NC[C@@H](c3ccc(F)cc3)S(=O)(=O)c3cccs3)ccc21 33326598 PPJLPJMZCGNFDC-SFHVURJKSA-N 496.563 2.826 0 40 JFAB O=C(CN1CCN(C(=O)CN2CCC[C@@H]2c2ccc3c(c2)OCCCO3)CC1)Nc1ccc(F)cc1 35362407 JKLCFPYEIGDAGN-HSZRJFAPSA-N 496.583 2.907 0 40 JFAB COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)[C@H](C)N1CCN(C(=O)c2ccco2)CC1 35999898 BOXHLWCVGIJUKG-ZDUSSCGKSA-N 458.902 2.986 0 40 JFAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CC(=O)N1CCN(c3ncccn3)CC1)CC2 36451047 GUYPGGWWWZMIAC-SANMLTNESA-N 473.577 2.790 0 40 JFAB CCOC(=O)C1CCN(c2nc3ncc4c(c3c(=O)[nH]2)C[C@@H](c2ccccc2O)CC4=O)CC1 40372928 QLDGVBPNOCNEJZ-OAHLLOKOSA-N 462.506 2.716 0 40 JFAB COc1ccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3cccc(OC)c3)c2=O)cc1 57426558 WRZGVZCYJOXBAE-UHFFFAOYSA-N 451.504 2.929 0 40 JFAB COC(=O)c1ccccc1NC(=O)Cn1cnc2c(cnn2-c2cc(Cl)ccc2C)c1=O 57486467 GIAVDKGKWIUGHF-UHFFFAOYSA-N 451.870 2.969 0 40 JFAB COc1cc2cc(CN(Cc3ccccc3)Cc3nnnn3C[C@H]3CCCO3)c(=O)[nH]c2cc1OC 57640374 WSFYINNQQYFMCQ-OAQYLSRUSA-N 490.564 2.913 0 40 JFAB COC(=O)c1ccccc1NC(=O)Cn1nc2c(-c3nc(-c4ccc(C)cc4)no3)cccn2c1=O 67219065 RADRNLCOPHKHCT-UHFFFAOYSA-N 484.472 2.947 0 40 JFAB C[C@H](NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)CC1)C(=O)NCc1cccnc1 101475108 LRBYWGVPXQDNPR-JENIJYKNSA-N 493.029 2.641 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)N(C)Cc2cc(OC)c(OC)c(OC)c2)cc1 222745569 OXCCMXBRTSZADA-UHFFFAOYSA-N 480.583 2.780 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1 222810057 QUXQSHKDFMYKSP-MRXNPFEDSA-N 478.014 2.877 0 40 JFAB CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 223494329 FRFYGWJLXZSJFJ-JOCHJYFZSA-N 459.612 2.829 0 40 JFAB CCOc1ccc(-c2noc(CN(C)C(=O)CN(C)S(=O)(=O)c3ccc(C)cc3)n2)cc1 224269219 GMNBBYVJJYQEKP-UHFFFAOYSA-N 458.540 2.723 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NCCCOC1CCCCC1 224479874 BTYRJSVHMPOXOI-UHFFFAOYSA-N 468.616 2.504 0 40 JFAB Cc1cc(N(CC(=O)Nc2ccc(N3CCOCC3)cc2)S(C)(=O)=O)ccc1Br 224992285 IDCBVXWWYOAGSW-UHFFFAOYSA-N 482.400 2.999 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)Cc3nc(-c4ccccc4)no3)CC2)cc1 225502424 ZARFAMWCHTXVNP-UHFFFAOYSA-N 470.551 2.805 0 40 JFAB CC(C)[C@@H](C(=O)OCC(=O)Nc1ccc(Br)cc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408662850 PSAWSIVAPQLBFS-KMNYTQEUSA-N 477.355 2.987 0 40 JFAB CCOc1ccc(C(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)cc1S(=O)(=O)N1CCCC1 408697484 JSIVLQKIXDUWAV-UHFFFAOYSA-N 492.550 2.926 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(F)cc3)c(=O)n2[C@H]1c1cccc(OC)c1 408873679 URWLQJNWZAJWGN-FNGUVFISSA-N 467.522 2.967 0 40 JFAB COc1cc(CN2CCOC[C@@](O)(COc3cccc(C)c3)C2)ccc1OCCn1cccn1 585271063 GKFGXMUDEITOKN-AREMUKBSSA-N 467.566 2.921 0 40 JFAB Cc1cc(F)ccc1C(=O)N1CC2(C1)[C@H](C(=O)N1CCOCC1)c1ccccc1C(=O)N2C(C)C 1549166357 DBBUSPZOFIZFHX-QHCPKHFHSA-N 479.552 2.836 0 40 JFAB O=C(Nc1cc(Cn2c(=O)nc(O)c3ccccc32)cnc1F)[C@H]1CCN(CC(F)(F)F)C1 1772572792 JZKVDRXHUJSBJE-ZDUSSCGKSA-N 465.407 2.507 0 40 JFAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)NC[C@H]1CCCO1 634413 SPXOYBFUFDNGEZ-GOSISDBHSA-N 467.385 2.935 0 40 JFAB COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCc4ccccc43)cc2c1 893261 SCFMERLVFXLPGK-CVDCTZTESA-N 458.522 2.854 0 40 JFAB O=S(=O)(c1ccc(F)cc1)N1CCC(c2nc(O)c3nnn(Cc4ccccc4)c3n2)CC1 6161831 VLHGONAOILEBOZ-UHFFFAOYSA-N 468.514 2.683 0 40 JFAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)c1snc(C(N)=O)c1N 6631733 QKILFRZBFRCKBF-HNNXBMFYSA-N 463.991 2.957 0 40 JFAB CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 8877385 JNTQSSGVHLUIBL-TZVRIWCLSA-N 464.643 2.883 0 40 JFAB biogenic COc1ccccc1NC(=O)Cn1c(=O)n(-c2ccccc2)c(=O)c2cc(OC)c(OC)cc21 9287125 XUWCUHCHXGCJBU-UHFFFAOYSA-N 461.474 2.817 0 40 JFAB Cc1cc(C(=O)COC(=O)C2=COCCO2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O 9316093 NFGGCSNTAWVWSC-UHFFFAOYSA-N 451.479 2.506 0 40 JFAB CCOC(=O)c1sc2ccccc2c1S(=O)(=O)N1CCC(C(N)=O)(N2CCCCC2)CC1 9320818 DLNIKTUCUJTLDV-UHFFFAOYSA-N 479.624 2.573 0 40 JFAB CCOC(=O)Cn1/c(=N/C(=O)c2cccc(C(F)(F)F)c2)sc2cc(S(N)(=O)=O)ccc21 9809556 DTURFDRPSURBKP-MOHJPFBDSA-N 487.481 2.673 0 40 JFAB CC(C)(C)c1ccc(S(=O)(=O)N2CCc3cc(S(=O)(=O)N4CCOCC4)ccc32)cc1 9861782 LADHYCHPFOKQIX-UHFFFAOYSA-N 464.609 2.756 0 40 JFAB C[C@H](OC(=O)[C@H]1Cc2ccccc2CN1S(C)(=O)=O)C(=O)Nc1ncc(Cl)cc1Cl 9959452 MFZMOQKXTZQWNZ-MEDUHNTESA-N 472.350 2.645 0 40 JFAB CC(C)Oc1ccccc1NC(=O)c1cc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)ccc1F 12031375 QNHLLIOKAKEKSM-OAHLLOKOSA-N 455.529 2.826 0 40 JFAB O=C(CN(C(=O)Cn1nnc(-c2cccs2)n1)c1ccccc1C(F)(F)F)NC[C@@H]1CCCO1 12471033 JIYKLGICVQADSJ-AWEZNQCLSA-N 494.499 2.749 0 40 JFAB O=C([C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)N1CCN(c2ccccc2Cl)CC1 12526999 NUNNMSFQIZTWSW-QGZVFWFLSA-N 472.998 2.850 0 40 JFAB CN(Cc1ccc2c(c1)OCCO2)C(=O)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 12763723 BDPSASJVGWNZNZ-UHFFFAOYSA-N 466.506 2.795 0 40 JFAB CCN(CC)C(=O)c1cccc(NC(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCCCO4)C2=O)c1 12854852 XTNRVEOMRVWYCY-AREMUKBSSA-N 494.548 2.736 0 40 JFAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CN(C)S(=O)(=O)c1cccs1 13004848 GTQWIDDGOHAWLB-UHFFFAOYSA-N 463.503 2.875 0 40 JFAB CCOC(=O)C1=C(CN2C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C2=O)NC(=O)N[C@@H]1c1cccs1 13147937 UNQWNASIDYVKPX-OXJNMPFZSA-N 493.545 2.564 0 40 JFAB O=C(COC(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O)Nc1ccc2c(c1)OC1(CCCCC1)O2 14075181 MGOCIXCMTXDRLI-IRXDYDNUSA-N 456.495 2.775 0 40 JFAB COc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)cc1S(=O)(=O)N(C)C 14239592 FQRBAKSXEYALFZ-UHFFFAOYSA-N 483.502 2.587 0 40 JFAB CC(C)CN(C(=O)CCC(=O)Nc1nc2ccccc2s1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 14825703 OMSAGAMXUKXESG-UHFFFAOYSA-N 486.598 2.792 0 40 JFAB CCn1c(SC[C@@H](O)COc2cccc(C)c2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 15245420 LWMHAYNHUYEGFZ-SFHVURJKSA-N 491.635 2.918 0 40 JFAB COc1ccc(Cl)cc1C(=O)N1CCN(c2ncnc3c2nnn3Cc2ccccc2)CC1 16955156 UIPATSHMPJQYJX-UHFFFAOYSA-N 463.929 2.894 0 40 JFAB COc1cn(CC(=O)Nc2ccc3c(c2)OCCO3)c(CN2CCN(c3ccccc3)CC2)cc1=O 16974727 KESYVJWIDBOUQH-UHFFFAOYSA-N 490.560 2.589 0 40 JFAB COc1cc(-c2nc3n(n2)[C@@H](c2cccc(OC)c2OC)C(C(N)=O)=C(C)N3)cc(OC)c1OC 17243406 JAGGNGGDURRKEY-IBGZPJMESA-N 481.509 2.762 0 40 JFAB CC(=O)N1C[C@@H](C(=O)N(C)CC(=O)Nc2ccc(OC(F)(F)F)cc2)Oc2ccccc21 18012382 KUQINKWOGPAOJQ-SFHVURJKSA-N 451.401 2.796 0 40 JFAB O=C(NCc1cccc(C(F)(F)F)c1)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 19078424 YQXGLBLJCBYKLM-UHFFFAOYSA-N 485.513 2.926 0 40 JFAB O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)Nc1ccc(F)c(F)c1F 20023183 SGZNPQLBGNJWKC-UHFFFAOYSA-N 464.849 2.796 0 40 JFAB COC(=O)CC[C@H](NC(=O)N1CCc2nc[nH]c2[C@@H]1c1ccc(Cl)cc1Cl)C(=O)OC 20731719 DXIDCMJDMJBRAH-YJBOKZPZSA-N 469.325 2.868 0 40 JFAB COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCN2CCOCC2)cc1OC 21455585 YXAGUCULWQNFHC-UHFFFAOYSA-N 498.605 2.867 0 40 JFAB Cc1sc2nc(CN3CCN(C(=O)Cc4ccc(N5CCCC5=O)cc4)CC3)[nH]c(=O)c2c1C 23866763 MPVXHKWSWZNNJD-UHFFFAOYSA-N 479.606 2.615 0 40 JFAB COC(=O)c1ccc(CNC(=O)[C@H](C)N2CCN([C@@H](C)c3nc(Cc4ccccc4)no3)CC2)cc1 26636052 FRUMOTIMHXRHQH-PMACEKPBSA-N 491.592 2.831 0 40 JFAB COc1ccc(CNC(=O)N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)cc1F 32803663 FMAMUSHXFOMWHT-UHFFFAOYSA-N 491.463 2.949 0 40 JFAB Cc1cnc2c(S(=O)(=O)N3CCC(C(=O)NC[C@@H](c4ccco4)N(C)C)CC3)cccc2c1 32895530 CIAOGXLYLAWUAS-FQEVSTJZSA-N 470.595 2.956 0 40 JFAB Cc1cc(NC(=O)[C@@H](C)N2CCN(S(=O)(=O)c3ccc(Br)cc3Cl)CC2)on1 35278861 CDKAHQBDUAUTSX-GFCCVEGCSA-N 491.795 2.732 0 40 JFAB COc1ccc(OC)c(CNC(=O)CCn2cnc3c([nH]c4cc(OC)c(OC)cc43)c2=O)c1 35424298 NYOKQDXTGJAZKC-UHFFFAOYSA-N 466.494 2.619 0 40 JFAB O=C(Cc1ccccc1-c1nn2c(CC(=O)N3CCCCC3)nnc2s1)N1CCCCC1 41127037 VBIGAHVQMYFLJL-UHFFFAOYSA-N 452.584 2.963 0 40 JFAB Cc1ccccc1CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Cl)cc2)CC1 56952778 ULEODZILXRJTNT-UHFFFAOYSA-N 478.984 2.756 0 40 JFAB CN1CCN(c2ccc(NC(=O)C(=O)N3CCC(CCc4ccc(O)cc4)CC3)cc2)CC1 58248492 AOWGDRMMAOWDCK-UHFFFAOYSA-N 450.583 2.954 0 40 JFAB CC(C)(C)OC(=O)N1CCC(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OCc2ccccc2)CC1 98192880 RMLXRZAZIKJXFL-UXHICEINSA-N 458.559 2.903 0 40 JFAB Cc1ccccc1[C@H]1c2sc(=O)[nH]c2S[C@H]2[C@H]1[C@@H]1C[C@@H]2[C@H]2C(=O)N([C@@H](C)C(=O)O)C(=O)[C@@H]21 101175737 PEYRPCFFNJIEBE-ZSGKOJOHSA-N 470.572 2.691 0 40 JFAB COCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(OC)c(OC)c1 222959167 QSDRHKVLLCKSOF-GOSISDBHSA-N 458.555 2.825 0 40 JFAB O=C(NCCc1ccccc1)[C@@H]1CN(C(=O)c2cnc3sccn3c2=O)c2ccccc2O1 223035401 AIMFBQVMGAXVJT-FQEVSTJZSA-N 460.515 2.523 0 40 JFAB COCCn1c(C)cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)c1C 223181087 HYGNQCNXGZWWCY-XZOQPEGZSA-N 457.644 2.841 0 40 JFAB COc1ccc(OC)c(N(CC(=O)NCCOc2cccc3ccccc23)S(C)(=O)=O)c1 223518901 LUVKWDBAFXHBKN-UHFFFAOYSA-N 458.536 2.818 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 224043457 NQWJAZFRJHYSRB-INIZCTEOSA-N 482.002 2.523 0 40 JFAB CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 224064647 LKSWWFRXCJCCDZ-KRWDZBQOSA-N 466.003 2.702 0 40 JFAB Cc1cccc(N(CCCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)S(C)(=O)=O)c1C 224481109 CPLIDHALFOKVHC-UHFFFAOYSA-N 487.622 2.923 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O 225437786 RIPBSDFGTZDZFW-QGZVFWFLSA-N 479.574 2.544 0 40 JFAB O=C(COc1cccc(F)c1)N1CCO[C@@]2(CCCCc3ccccc3OCCNC2=O)C1 643554521 BTRLNQBUUAYUDX-VWLOTQADSA-N 456.514 2.724 0 40 JFAB CC1(C)NC(=O)N(C[C@H](O)CN(c2cccc3ccccc23)S(=O)(=O)c2ccccc2)C1=O 1305684 KUEBVMNUAIPCJZ-SFHVURJKSA-N 467.547 2.726 0 40 JFAB O=C(Nc1cccc2c1CCCC2)[C@H]1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1 1365378 XWPGJFDQQVSHJV-SFHVURJKSA-N 466.567 2.581 0 40 JFAB Cc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12 2130359 NUKGJMUHRMWWLJ-IBGZPJMESA-N 450.447 2.788 0 40 JFAB biogenic Cc1ccccc1-n1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nnc1-c1ccc(Cl)cc1 3246660 SABOGVPTHFEDCE-UHFFFAOYSA-N 496.980 2.851 0 40 JFAB Cn1c(N)c(C(=O)COC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)c(=O)n(C)c1=O 3316445 IFCJJCGWDYKCEB-UHFFFAOYSA-N 484.921 2.636 0 40 JFAB CC(=O)c1cccc(S(=O)(=O)N(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)C[C@H]2CCCO2)c1 8582737 OSBOQHBNQJPOMY-HXUWFJFHSA-N 498.557 2.872 0 40 JFAB CCS(=O)(=O)c1ccc(O)c(NC(=O)CCn2cnc3sc4c(c3c2=O)CCCC4)c1 8767952 GGZSJLHFUYVHRH-UHFFFAOYSA-N 461.565 2.865 0 40 JFAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3CC(=O)N(c4ccc(F)cc4)C3)cc2)n1 8783509 WRKFVKWDKINNBV-OAHLLOKOSA-N 469.498 2.717 0 40 JFAB Cc1nnc(SCC(=O)c2ccc(CCNS(C)(=O)=O)s2)n1Cc1ccccc1 8944423 FGIPPASVZVOKOE-UHFFFAOYSA-N 450.611 2.763 0 40 JFAB CCN(C(=O)CSc1nc2sc3c(c2c(=O)n1CC)CC[C@H](C)C3)[C@@H]1CCS(=O)(=O)C1 9003945 GOWFXZOCKHHBBJ-UONOGXRCSA-N 483.681 2.730 0 40 JFAB O=C(CN(Cc1ccco1)S(=O)(=O)c1ccccc1)N1CCN(C(=O)c2cccs2)CC1 9051399 VNPKHJGIJUQWMM-UHFFFAOYSA-N 473.576 2.517 0 40 JFAB COc1ccc(C(=O)N[C@H](C)c2nnc(SCC(=O)N3CCc4ccccc43)n2C)cc1 9263346 GXHXFSJNHDOBNY-OAHLLOKOSA-N 451.552 2.996 0 40 JFAB O=C(N[C@@H](C(=O)O)c1ccc(O)cc1)[C@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O 9330749 KLKHZCAPXXTQNS-XZOQPEGZSA-N 498.495 2.603 0 40 JFAB biogenic CCCCNC(=O)NC(=O)CNc1cc(S(=O)(=O)N2CCCCC2)ccc1OC(C)C 9338493 RNYBMMVHSSFTKE-UHFFFAOYSA-N 454.593 2.686 0 40 JFAB CCN(C(=O)CSc1nnc(-c2cccc(Br)c2)o1)[C@H]1CCS(=O)(=O)C1 9548657 PNWXLNVCDKGNPU-ZDUSSCGKSA-N 460.375 2.627 0 40 JFAB Cc1c(NC(=O)COC(=O)Cc2ccc(Br)cc2)c(=O)n(-c2ccccc2)n1C 9663774 HXQXAJLSONCMKX-UHFFFAOYSA-N 458.312 2.971 0 40 JFAB Cc1ccc(-c2cc(NC(=O)CN3C[C@@H](C(=O)N4CCOCC4)Oc4ccccc43)on2)cc1 9672565 YZCAESZPROCRLY-QFIPXVFZSA-N 462.506 2.715 0 40 JFAB C[C@@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 9883882 DPLSORZUWCCAEB-SFHVURJKSA-N 480.565 2.930 0 40 JFAB CCc1ccccc1-n1c(SCCN2C(=O)c3ccccc3S2(=O)=O)nnc1N1CCOCC1 9949152 CQJSZRAUDWMKRA-UHFFFAOYSA-N 499.618 2.603 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)c2nn(-c3ccccc3)c3c2CCC3)CC1 10097586 RHFNQVKFYNWNRM-UHFFFAOYSA-N 469.567 2.503 0 40 JFAB CN(C)S(=O)(=O)c1ccc(S[C@@H]2CCCCN(C(=O)c3ccc(F)cc3)C2=O)nc1 10350799 KYQIHTSUZCDCNJ-QGZVFWFLSA-N 451.545 2.785 0 40 JFAB CS(=O)(=O)N1CCc2cc(C(=O)OCc3nc4ccccc4c(=O)n3Cc3ccco3)ccc21 10662964 QBXCEMLQRFMANN-UHFFFAOYSA-N 479.514 2.717 0 40 JFAB COc1ccc(N2C[C@H](C(=O)O[C@H](C)C(=O)N3c4ccccc4C[C@@H]3C)CC2=O)c(OC)c1 11833375 CLNULJGOCVBHSB-LZLYRXPVSA-N 452.507 2.966 0 40 JFAB CC[C@@H](NS(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)C12CC3CC(CC(C3)C1)C2 12418794 UCFGERIIYHIZIB-SCBMRQJBSA-N 482.668 2.981 0 40 JFAB COc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)cc1OC 12778897 UOJLTLSSSJXLAH-UHFFFAOYSA-N 474.457 2.749 0 40 JFAB COc1ccccc1NC(=O)[C@@H](C)OC(=O)C1CCN(S(=O)(=O)c2cccc(C(C)=O)c2)CC1 12810932 ABOIJAPWLXMHGB-QGZVFWFLSA-N 488.562 2.869 0 40 JFAB COc1ccc(NC(=O)CSCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 12858571 JVIMMSSODDEGEO-UHFFFAOYSA-N 463.581 2.790 0 40 JFAB COc1ccc(OC)c([C@@H](c2nnnn2C[C@@H]2CCCO2)N2CCN(c3ccccc3F)CC2)c1 13504551 MSDWHBTYQJRGIL-CYFREDJKSA-N 482.560 2.920 0 40 JFAB CCOC(=O)CN(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCCC1)c1ccccc1 13507800 LQNVUBCOUZAHED-HSZRJFAPSA-N 469.538 2.591 0 40 JFAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(C(N)=O)cc2)C1 13858218 OFQLZSYQMDFQMM-OAHLLOKOSA-N 465.959 2.877 0 40 JFAB O=C(CNS(=O)(=O)c1ccc2c(c1)OCCCO2)N1CCN(Cc2cccc3ccccc23)CC1 14169739 AOFKZORVJXZMFG-UHFFFAOYSA-N 495.601 2.624 0 40 JFAB O=C1C[C@@H]2CCN(C(=O)Nc3ccc(OC(F)(F)F)cc3)C[C@@H]2CCN1CCN1CCNC1=O 15673222 WMNYLNZPAICTEW-HOTGVXAUSA-N 483.491 2.703 0 40 JFAB biogenic,in-vitro COc1ccc(CCNC(=O)c2ccc(N3C(=O)[C@@H](C)CS3(=O)=O)cc2Cl)cc1OC 15858351 BXOAFFQFAADPLL-ZDUSSCGKSA-N 466.943 2.642 0 40 JFAB O=C(Nc1ccccc1C(=O)N1CCCCC1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 16014445 QXVVXOYXAJYJGH-UHFFFAOYSA-N 457.552 2.586 0 40 JFAB COc1ccc(CCNC(=O)CN(C)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1OC 16187874 MBOHTRGKZJSCBW-UHFFFAOYSA-N 461.367 2.990 0 40 JFAB CC(C)(C)c1ccc(S(=O)(=O)N2CCN(C(=O)Cc3csc(N4CCCC4=O)n3)CC2)cc1 18010514 IDIRSQFJVVGJMG-UHFFFAOYSA-N 490.651 2.643 0 40 JFAB Cc1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)cc1F 18445233 LNSMDGCTXVAYNG-CRAIPNDOSA-N 464.515 2.775 0 40 JFAB COC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1CC(=O)N1CCC(c2ccccc2)=N1 20945564 FEPADYHWSHRGBL-NRFANRHFSA-N 451.523 2.803 0 40 JFAB Cc1cc(C)cc(-n2c(-c3ccccc3)cn3c4c(=O)n(CCN5CCOCC5)c(=O)n(C)c4nc23)c1 22409259 FXVIJBFCLJFCNE-UHFFFAOYSA-N 498.587 2.755 0 40 JFAB O=C(CSc1nc(-c2cccs2)n[nH]1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 23935164 PEALZWJBUAKYIF-RIYZIHGNSA-N 475.621 2.770 0 40 JFAB C[C@]1(c2cccc3ccccc23)NC(=O)N(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)C1=O 23956745 DTKUFWNJRPSWCJ-AREMUKBSSA-N 492.601 2.712 0 40 JFAB O=C(N[C@@H](C(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1)c1ccccc1)c1ccccc1 32850720 NBBXDPJBJSKCBO-XMMPIXPASA-N 477.586 2.832 0 40 JFAB CCOc1ccc(N(C)S(=O)(=O)c2ccc(C)c(C(=O)NCc3nnc4n3CCC4)c2)cc1 32889099 QENJGXUDQIFZEC-UHFFFAOYSA-N 469.567 2.687 0 40 JFAB O=C(CCNS(=O)(=O)c1cccc(C(F)(F)F)c1)NCc1ccnc(N2CCCC2)c1 32905542 NVTGWYBSCIOYNC-UHFFFAOYSA-N 456.490 2.685 0 40 JFAB COc1ccc(C(=O)N[C@H](C(=O)NC2CCN(C(=O)c3cccc(O)c3)CC2)C(C)C)cc1 40123083 BOUBOFHJUOKNAG-QFIPXVFZSA-N 453.539 2.576 0 40 JFAB CCOc1ccccc1N1CCN(CC2=C(C(=O)OC)[C@H](c3ccc(OC)cc3)NC(=O)N2)CC1 57414851 PCTUDCFAAAGMPF-DEOSSOPVSA-N 480.565 2.697 0 40 JFAB O=c1[nH]c2nc(NCc3ccc(Br)cc3)ncc2c(=O)n1-c1ccc2c(c1)OCO2 102911870 YZDDCKQSRHUQQN-UHFFFAOYSA-N 468.267 2.572 0 40 JFAB COC(=O)COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)N2CCCC2)C1=O 205857747 FGWAGFWHCHOWRE-OQLLNIDSSA-N 483.340 2.660 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 223520846 DZUSYIQKMUBJMQ-KRWDZBQOSA-N 466.003 2.968 0 40 JFAB COc1ccc(S(=O)(=O)N(C)CC(=O)NCCOc2ccc3ccccc3c2)cc1OC 223644806 SJFHZFSUDHVXNV-UHFFFAOYSA-N 458.536 2.673 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 223788843 YQMGOAFCCJKGPU-HNNXBMFYSA-N 499.992 2.807 0 40 JFAB CC(C)C(=O)Nc1nnc(S(=O)(=O)Nc2ccccc2C(=O)NCCc2ccccc2)s1 224238140 RULLYZLSZIMVTB-UHFFFAOYSA-N 473.580 2.906 0 40 JFAB COC(=O)CSc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2C)s1 224261713 ODRLZMYGQUNIDM-UHFFFAOYSA-N 484.625 2.929 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 224300755 JFAPFGVUFNDOIA-WSTZPKSXSA-N 459.974 2.925 0 40 JFAB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1 224309841 RPAOQUADPIRMKK-UHFFFAOYSA-N 495.623 2.519 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 225490121 DQTJJQNEXUWVCJ-INIZCTEOSA-N 496.427 2.541 0 40 JFAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCSc2nc(C)n[nH]2)Cc2cccc(C)c2)cc1 226031380 LYKXKXWLFZHXMN-UHFFFAOYSA-N 473.624 2.829 0 40 JFAB Cc1cc(NC(=O)[C@@H]2[C@H]3C(=O)N(c4cccnc4)[C@@H](C(=O)NC4CCCCC4)[C@@]34C=C[C@@]2(C)O4)no1 231616580 PQVKFZZNNTYWGG-RHSJXQPDSA-N 491.548 2.511 0 40 JFAB CN(C)c1ncc(-c2ccc(Cl)cc2)c([C@@H]2CCCN(C(=O)CN3C(=O)NC(C)(C)C3=O)C2)n1 257224875 FDUJTCRWUPIJSO-MRXNPFEDSA-N 484.988 2.899 0 40 JFAB Cn1c(=O)n(C)c2cc(NC(=O)CN3CC[C@@]4(CCCO4)[C@H](OCc4ccccc4)C3)ccc21 257304303 SKZBFHRUHAFSRA-BVAGGSTKSA-N 464.566 2.656 0 40 JFAB CNC(=O)[C@H]1CN(C(=O)c2cccnc2Nc2cccc(OC)c2)CCN1Cc1ccccc1 257330300 XNTWULBWZQHBHI-HSZRJFAPSA-N 459.550 2.906 0 40 JFAB CCOC(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)c(OC)c3)C2)cc1 408555301 WKRSXXWLTFCFII-KRWDZBQOSA-N 476.551 2.920 0 40 JFAB O=C(O)CN1C(=O)N/C(=C/c2ccccc2OCc2ccc(I)cc2)C1=O 408591818 KPISBXCOTUXPHH-OQLLNIDSSA-N 478.242 2.848 0 40 JFAB COc1ccc(CCNC(=O)CN(Cc2ccc(Br)cc2)S(C)(=O)=O)cc1OC 408624383 TVAJVOVAPBMYEX-UHFFFAOYSA-N 485.400 2.587 0 40 JFAB COc1cc(C(=O)N2CCC3(CCCCOCCCNC(=O)[C@H](C)NC3=O)CC2)c2ccccc2n1 643564198 VTGSBQFZRWPBKU-IBGZPJMESA-N 496.608 2.677 0 40 JFAB Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O 2658574 NSBPZIKEFGZERY-UHFFFAOYSA-N 492.919 2.883 0 40 JFAB CN(C)S(=O)(=O)c1ccc(NC(=O)CNc2ccccc2C(=O)NCc2ccco2)cc1 3347801 SCJOIBHDMYDTGR-UHFFFAOYSA-N 456.524 2.511 0 40 JFAB Cc1ccc(N2CCN(S(=O)(=O)c3nnc(NC(=O)c4cccc(F)c4)s3)CC2)cc1 8587960 IKLCJAYIXYNHLG-UHFFFAOYSA-N 461.544 2.749 0 40 JFAB Cc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3ccccc3C(=O)NCc3ccco3)C2=O)cc1 8719512 LHTWXUGBPVHKMW-VWLOTQADSA-N 460.490 2.924 0 40 JFAB CC[C@]1(C)NC(=O)N(NC(=O)CSc2nnc(COc3ccccc3C)n2-c2ccccc2)C1=O 8721247 CUSFGCLFLXZOQA-DEOSSOPVSA-N 494.577 2.999 0 40 JFAB Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)CCC4)C2=O)c(C)n1[C@H]1CCS(=O)(=O)C1 8745373 WRNDQBAADWBHHJ-CPJSRVTESA-N 483.590 2.603 0 40 JFAB CCN1CCN(c2ccc(NC(=O)c3ccc(NC(=O)CSc4nncn4C)cc3)cc2)CC1 8774350 ZIVSSXRHAHOILP-UHFFFAOYSA-N 479.610 2.940 0 40 JFAB O=C(CSc1nnc(NC(=O)c2cccc(Br)c2)s1)NC[C@H]1CCCO1 8822600 ARIFCNCEXHSBRN-GFCCVEGCSA-N 457.375 2.940 0 40 JFAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NC3CCCCCC3)n2N)c1 8829606 VLBVCHVCYIOYRV-UHFFFAOYSA-N 480.660 2.621 0 40 JFAB COCCn1c(SCC(=O)Nc2ccc(N3CCCC3=O)cc2)nnc1-c1ccncc1 9376892 FBAISRSPFAEXHT-UHFFFAOYSA-N 452.540 2.844 0 40 JFAB C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N3CCCC3)c1)C2=O 9378029 VZRXJKQSHRCQQT-SZNDQCEHSA-N 482.990 2.564 0 40 JFAB CCOc1ccccc1NC(=O)CSc1nc(-c2cccs2)nc2c1c(=O)n(C)c(=O)n2C 9411523 UTARRPJAILWHBM-UHFFFAOYSA-N 483.575 2.885 0 40 JFAB Cc1csc2nc(CSc3nc4cc(S(=O)(=O)N5CCOCC5)ccc4o3)cc(=O)n12 9480907 RRZOBSCIBFXHTG-UHFFFAOYSA-N 478.577 2.519 0 40 JFAB COc1ccc(OCC(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2ccc(F)c(C)c2)cc1 9569153 ICAALIHGPCCVBC-UHFFFAOYSA-N 478.542 2.561 0 40 JFAB COc1ccc(C(=O)N(C)Cc2ccccc2N2CCCC2)cc1S(=O)(=O)N1CCOCC1 9616692 SRMWOSMZGPQGIZ-UHFFFAOYSA-N 473.595 2.589 0 40 JFAB CN(CC(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1)C1=NS(=O)(=O)c2ccccc21 9711990 XRYVIRVYSOXENT-UHFFFAOYSA-N 464.551 2.691 0 40 JFAB CN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)C1=CN2CCS(=O)(=O)N=C2C=C1 9727608 UWJVRCXJZABMQY-UHFFFAOYSA-N 473.558 2.995 0 40 JFAB CCOc1cc([C@@H]2c3c(-c4ccc(OC)c(OC)c4)nnc(O)c3Nc3nnnn32)ccc1O 10297294 RFBKEEIBDKJBIR-HXUWFJFHSA-N 463.454 2.652 0 40 JFAB COc1cc2c(cc1OC)CN(S(=O)(=O)CCNC(=O)c1ccccc1SC)CC2 10705545 UAAXTNIKJKMIQG-UHFFFAOYSA-N 450.582 2.544 0 40 JFAB C[C@H](C(=O)N1CCN(C(=O)c2ccco2)CC1)N1C(=O)N[C@](C)(c2ccc3ccccc3c2)C1=O 12947854 CCQUKOSFQPPKIQ-WGDIFIGCSA-N 474.517 2.573 0 40 JFAB O=C(CSc1nnc(NCc2ccco2)s1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 13163330 SHSKJSGPXZAQNQ-UHFFFAOYSA-N 497.599 2.508 0 40 JFAB COc1cc(OC)cc(-c2nnc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)o2)c1 14017810 LZVWXUBYZARUGY-AWEZNQCLSA-N 490.513 2.932 0 40 JFAB Cc1nn(-c2ccccc2)c(C)c1CN(C)CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 14019752 YXSYMPUCLMGTCN-UHFFFAOYSA-N 475.593 2.994 0 40 JFAB NC(=O)CSc1ccccc1NC(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 14185462 SAJOYQAMMRHASJ-UHFFFAOYSA-N 474.542 2.698 0 40 JFAB COc1ccc(CN(C)C(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1OC 15440072 HANWGNFVFXSABA-UHFFFAOYSA-N 450.532 2.902 0 40 JFAB O=C(c1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2cc3c4c(c2)CCC(=O)N4CCC3)CC1 15779838 QRLBRULQJFCEBC-UHFFFAOYSA-N 473.982 2.712 0 40 JFAB C[C@@H](C(=O)NC(C)(C)C)N(C(=O)C[S@@](=O)CC(=O)Nc1ccc(F)cc1)c1ccc(F)cc1 19941177 ZRKJHYBGMXBVFV-NJHFVCTFSA-N 479.549 2.988 0 40 JFAB COC(=O)c1c(NC(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)sc2c1CCCC2 20039887 ZBNLELROMVLRJV-UHFFFAOYSA-N 469.560 2.804 0 40 JFAB CCCN1CCN([C@@H](c2cc3ccc(OC)cc3[nH]c2=O)c2nnnn2C2CCCC2)CC1 20080338 IDKIAPWPOCADJQ-QFIPXVFZSA-N 451.575 2.755 0 40 JFAB COc1ccc2[nH]c3c(c2c1)CCN[C@H]3c1c(O)[nH]c(=O)n(-c2ccc(C)c(Cl)c2)c1=O 20611656 TYJMOHXGNLCVJR-FQEVSTJZSA-N 452.898 2.918 0 40 JFAB biogenic C[C@]1(c2ccco2)NC(=O)N(NC(=O)c2cc(Br)c(Br)s2)C1=O 21553019 IJGGIHNLBBTSLP-CYBMUJFWSA-N 463.107 2.978 0 40 JFAB CCOC(=O)N1CCN([C@H](c2ccncc2)c2c(O)cc(C)n(Cc3ccco3)c2=O)CC1 22698356 PCQKEJZLECWOFK-JOCHJYFZSA-N 452.511 2.762 0 40 JFAB CCOc1cc2c(cc1CNC(=O)CN1CCN(Cc3ccc4c(c3)OCO4)CC1)O[C@@H](C)C2 22791819 VJELMCXIFFSCEL-SFHVURJKSA-N 467.566 2.571 0 40 JFAB O=C(CCc1nc(-c2ccncc2)no1)N1CCN(Cc2nc(-c3ccsc3)no2)CC1 22901656 RFDCRDCKBWSGMX-UHFFFAOYSA-N 451.512 2.520 0 40 JFAB Cc1cc(NC(=O)CN2CCN(C(=O)[C@H]3CCCN(C(=O)c4cccc5ccccc45)C3)CC2)no1 29583033 URZJMJKVSAWITG-NRFANRHFSA-N 489.576 2.771 0 40 JFAB C[C@@H](NC(=O)OCc1ccccc1)C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 39985510 IACPKXHRSREXOP-MRXNPFEDSA-N 453.495 2.907 0 40 JFAB O=C([C@@H](OCC(F)(F)F)c1ccccc1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 48289595 MWJZEKCLOSEIBB-SFHVURJKSA-N 460.449 2.979 0 40 JFAB Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(c3ccccc3F)CC1)n2CCCc1ccccc1 57392165 YNXKHDBLCWJMFO-UHFFFAOYSA-N 476.556 2.517 0 40 JFAB CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)N3CCC(O)CC3)cc2c1 57594825 SMJJUDZGFDZAHF-QFIPXVFZSA-N 452.559 2.965 0 40 JFAB O=C1CN(CCCc2ccccc2)[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1 63376336 LAFSGEDVJOTFJJ-PMACEKPBSA-N 463.397 2.896 0 40 JFAB Cc1cc(=O)n(CC(=O)NCc2ccc(Cl)cc2)c(N2CCN(c3ccccc3)CC2)n1 67219949 NDZCOMJIEWJUMV-UHFFFAOYSA-N 451.958 2.848 0 40 JFAB COc1cccc(-c2cn(C)c3c(=O)n(CC(=O)N4CCN(c5ccccc5F)CC4)cnc23)c1 67235631 PMHNDBRRYJBNRZ-UHFFFAOYSA-N 475.524 2.899 0 40 JFAB O=C(CN1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1)N1CCc2ccccc21 96791932 BWKBZVOUMJTAHL-UHFFFAOYSA-N 454.379 2.889 0 40 JFAB O=C(O)CCCN1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5ccc(F)cc5)[C@@H]34)[C@@H]2C1=O 217613243 PTVVBLNROMZEGB-UVHUXJCQSA-N 488.562 2.914 0 40 JFAB Cc1ccc(CN(C(=O)CCN2C(=O)c3ccccc3S2(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)cc1 222777299 XXDJRSKYCAQMON-SFHVURJKSA-N 485.606 2.862 0 40 JFAB CCOc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@@H](CC)C(=O)NC)S(C)(=O)=O)cc1 223076874 COVUBNMIACENRQ-QFIPXVFZSA-N 475.611 2.713 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(C)(=O)=O 223120166 XHMUKECKTJDTDC-LJQANCHMSA-N 451.976 2.659 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 223857185 CFIXFLHLPNQNNC-SFHVURJKSA-N 463.575 2.844 0 40 JFAB COc1ccc(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1C 224373596 BMUWTATWTTZRFP-UHFFFAOYSA-N 468.597 2.536 0 40 JFAB CSc1ccc(S(=O)(=O)NCc2ccc(CN3CCOCC3)cc2)cc1C(=O)N1CCCC1 224569402 JITJADKNAQKFHH-UHFFFAOYSA-N 489.663 2.955 0 40 JFAB Cc1ccc(OCCNC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c(C)c1 224816522 NDVALWVEEYFRHU-UHFFFAOYSA-N 462.568 2.816 0 40 JFAB CCN(Cc1nc(-c2cccs2)no1)C(=O)COc1ccc(N(C)S(C)(=O)=O)cc1 224829054 FSMGBKXZYCJLCW-UHFFFAOYSA-N 450.542 2.621 0 40 JFAB O=C(O)COc1c(I)cc(I)c2cccnc12 224951159 NFOYTGZBBPRXKA-UHFFFAOYSA-N 454.989 2.907 0 40 JFAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1nc(-c2cccs2)no1 225247665 IKUQXYSTFAXYRG-HNNXBMFYSA-N 450.542 2.668 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 225490341 JBVGYHNYRKULSD-OAHLLOKOSA-N 486.366 2.989 0 40 JFAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)NCCSc2nc(-c3ccccc3)n[nH]2)cc1C 226060238 FHNHSSCLAYSZJC-UHFFFAOYSA-N 489.623 2.708 0 40 JFAB CNS(=O)(=O)c1ccc(C)c(NC(=O)C2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)c1 226076552 RKDLVVVTOPLMKE-UHFFFAOYSA-N 493.651 2.868 0 40 JFAB COc1cc(CN2CCOC[C@](O)(COc3cccc(C)c3)C2)ccc1OCCn1ccnc1 257285057 PFLCKGSHOXNDEF-SANMLTNESA-N 467.566 2.921 0 40 JFAB Cc1ccc(Cl)cc1NC(=O)COc1ccc(N2C[C@H](C(=O)NC[C@@H](C)O)CC2=O)cc1 408614815 IJWSNIAQGKVRER-HZPDHXFCSA-N 459.930 2.516 0 40 JFAB CCS(=O)(=O)N(CC(=O)NCCSCc1ccc(C)cc1)c1ccc2c(c1)OCCO2 408705510 HJBBTUUZXUADAD-UHFFFAOYSA-N 464.609 2.972 0 40 JFAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(OC)c3OCC(=O)O)C2=O)cc1 409152671 FXXGIQMJGJSTRQ-LICLKQGHSA-N 472.475 2.842 0 40 JFAB C[C@H]1CCCN(S(=O)(=O)c2cc(C(=O)N[C@H]3CC(=O)N(c4ccccc4Cl)C3)n(C)c2)C1 518695082 PQUZGIOJSHKJGY-HOTGVXAUSA-N 479.002 2.634 0 40 JFAB O=C(Cc1ccccc1F)N1CCC([C@H]2CCCCN2C(=O)CCN2C(=O)CCCC2=O)CC1 585183571 VSBFUYXAIDCCLZ-JOCHJYFZSA-N 471.573 2.917 0 40 JFAB CNC(=O)[C@H]1CN(Cc2ccccc2)CCN1C(=O)c1cccc(Nc2nc(C)cc(C)n2)c1 2037808067 VPGKNHVAHRQULQ-HSZRJFAPSA-N 458.566 2.910 0 40 JFAB CC(C)c1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)S(C)(=O)=O)cc1 667264 FKLNWTIPFLVNET-UHFFFAOYSA-N 479.624 2.999 0 40 JFAB O=S(=O)(NC[C@@H]1CCCO1)c1ccc(S(=O)(=O)N(Cc2cccs2)C2CC2)cc1 933790 MBGBWQNKOVQACC-INIZCTEOSA-N 456.611 2.559 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccn(CC)n3)c(=O)n2[C@@H]1c1ccc(OC(F)F)cc1 2788104 GYJXIDYCMJXGCJ-XYSGSMRZSA-N 488.516 2.616 0 40 JFAB NC(=O)c1cc(NC(=O)COC(=O)CCCOc2ccc(Cl)cc2Cl)cc(C(N)=O)c1 3444843 PDDWDFBOQUEIIF-UHFFFAOYSA-N 468.293 2.532 0 40 JFAB CC(=O)N1CCc2cc(C(=O)[C@@H](C)OC(=O)CCNS(=O)(=O)c3cc(C)ccc3C)ccc21 8853063 BZHHKEITMSENAD-QGZVFWFLSA-N 472.563 2.695 0 40 JFAB CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CN1C(=O)N[C@@](C)(c2ccc3ccccc3c2)C1=O 9336462 ZBWDOMWWFAQCBP-MHZLTWQESA-N 483.528 2.892 0 40 JFAB CN(Cc1ccccc1)c1nc2c(c(=O)n(Cc3cccc(Br)c3)c(=O)n2C)n1C 9424077 KVOITSPAGLRALW-UHFFFAOYSA-N 468.355 2.881 0 40 JFAB O=C(COC(=O)Cn1cc(C(F)(F)F)ccc1=O)Nc1ccc(Br)cc1F 9466705 NBWNVRUDVXEYMI-UHFFFAOYSA-N 451.170 2.951 0 40 JFAB CC(=O)c1ccc(N2CCN(C(=O)CN3C(=O)N[C@]4(C[C@@H](C)CC(C)(C)C4)C3=O)CC2)c(F)c1 9469026 CUNSROPMFVGPOW-LMKMVOKYSA-N 472.561 2.814 0 40 JFAB C[C@@H]1CCCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCCSc2nc3ccccc3o2)C1 9518736 SYMJKSLODWMBAG-CQSZACIVSA-N 454.556 2.983 0 40 JFAB CCOc1cc2c(cc1CNC(=O)[C@H](CCC(N)=O)NC(=O)c1ccc(Cl)cc1)O[C@H](C)C2 9578213 JKIZCXITERRGER-KUHUBIRLSA-N 473.957 2.742 0 40 JFAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N[C@@H](C)C34CC5CC(CC(C5)C3)C4)c2)CC1 9630814 IJZGUCPDDHAJPE-GXSYWRQXSA-N 473.639 2.874 0 40 JFAB CCN(C(=O)CSc1nc2scc(-c3cccs3)c2c(=O)n1C)[C@H]1CCS(=O)(=O)C1 10866778 ZMCDJHBCIJRMTO-LBPRGKRZSA-N 483.662 2.851 0 40 JFAB CCn1c(=O)c(=O)[nH]c2cc(C(=O)Nc3nc4c(s3)CN(Cc3ccccc3)CC4)ccc21 11763197 KPIARHQDEMMLPG-UHFFFAOYSA-N 461.547 2.977 0 40 JFAB CCN(CC)c1ccc(NS(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2OC)c(C)c1 11906427 IKTCXGNMHGWDTM-UHFFFAOYSA-N 481.596 2.717 0 40 JFAB COc1ccc(-c2nnn(CC(=O)N(c3ccccc3F)[C@@H](C)C(=O)NC(C)(C)C)n2)cc1OC 12476509 AKTSLVWIIRBVSS-HNNXBMFYSA-N 484.532 2.833 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(S[C@H](C)C(=O)NC[C@@H]1CCCO1)n2CC 12544428 UMQYBLSNBUKPJJ-CVEARBPZSA-N 468.645 2.863 0 40 JFAB CCCCOCCCNC(=O)[C@@H](NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)[C@H](C)CC 12874218 AMUSIYOPBWTCSE-UGTOYMOASA-N 460.619 2.715 0 40 JFAB biogenic CC(C)CN(C(=O)Cc1cc(Cl)c2c(c1)OCCO2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12921419 YGIQCIGJKWAOKT-UHFFFAOYSA-N 498.967 2.823 0 40 JFAB Cn1c(=O)[nH]c(=O)c2ccc(C(=O)NCCCCOc3ccc(OCc4ccccc4)cc3)nc21 13019032 WLDGQYKIMYRTPT-UHFFFAOYSA-N 474.517 2.790 0 40 JFAB Cc1cc(C)n2nc(C(=O)OCC(=O)Nc3ccccc3C(=O)Nc3ccc4c(c3)OCO4)nc2n1 13101627 NOCSRHWTFLFGNT-UHFFFAOYSA-N 488.460 2.518 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)Nc2cc(Cl)ccc2C(=O)OC)cc1 13148506 KAVDIGJGHZLVTD-UHFFFAOYSA-N 460.961 2.958 0 40 JFAB COc1ccc(OC)c(S(=O)(=O)N2CCN(C[C@@H](O)COc3ccc(C(C)(C)C)cc3)CC2)c1 13163603 CCAYRLGFPJVKTO-HXUWFJFHSA-N 492.638 2.748 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)N2CCN(CC(=O)Nc3nnc(-c4ccccc4)s3)CC2)c1 13347305 QUSNYYQDEGKNEO-UHFFFAOYSA-N 471.608 2.767 0 40 JFAB CC(=O)Nc1ccc(C(=O)[C@H](C)OC(=O)c2ccc3c(c2)SC2=NS(=O)(=O)CCN23)cc1 14093684 NSZVINDOSAXKEK-LBPRGKRZSA-N 473.532 2.685 0 40 JFAB CC(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)[C@@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)cc1 14125662 ONMQPDIOQFSEDX-SJLPKXTDSA-N 483.546 2.621 0 40 JFAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN(c2ncccn2)CC1)c1ccc(F)cc1 14242172 RKSQEJYTTUEPDG-QHCPKHFHSA-N 472.524 2.787 0 40 JFAB C[C@H](Sc1nnc2c(n1)[nH]c1ccccc12)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 14247037 DAGLGEQQPIOIIZ-AWEZNQCLSA-N 498.590 2.646 0 40 JFAB CCCCn1c(N)c(N(CCC(C)C)C(=O)[C@H]2CC(=O)N(Cc3ccc(C)cc3)C2)c(=O)[nH]c1=O 14623288 ZQWAVSURAOSVRJ-FQEVSTJZSA-N 483.613 2.655 0 40 JFAB Cn1ncc2c(N3CCN(C(=O)c4ccc5c(c4)C[C@@H](c4ccccc4)OC5=O)CC3)ncnc21 14853786 CUYZCDRQNNYYEX-QFIPXVFZSA-N 468.517 2.780 0 40 JFAB CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)CCNS(=O)(=O)c2cccc(Cl)c2)c1C 15749486 AYLJCUMSSPHDJH-CQSZACIVSA-N 454.932 2.971 0 40 JFAB CCOC(=O)CNC(=O)CN1C(=O)C[C@H](c2ccc(OC)c(OC)c2)Sc2ccccc21 17297016 KUKOPVLWXIUEBD-HXUWFJFHSA-N 458.536 2.953 0 40 JFAB NS(=O)(=O)c1ccc(N/C=C2/C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)c3ccccc32)cc1 18211835 SJSGKHZUNSRFPC-UDWIEESQSA-N 477.498 2.698 0 40 JFAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nc3ccccc3c(=O)n2C(C)C)C1=O 19315880 OIYGELXIUCXVGB-DEOSSOPVSA-N 479.562 2.958 0 40 JFAB CCOC(=O)[C@]1(C)N[C@H](c2ccc(OC)c(OC)c2)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 19529509 DSWHZCCDFZIMPG-AVJFOWIRSA-N 480.517 2.678 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1 22753464 MSHWEGUTFPYHRM-RQLGBQGVSA-N 494.569 2.911 0 40 JFAB O=C(Cn1c(=O)nc(-c2ccco2)c2nc(N3CCOCC3)sc21)Nc1ccccc1F 32615660 UTOMZKYOHCEWCB-UHFFFAOYSA-N 455.471 2.727 0 40 JFAB O=C1C(=O)N(Cc2ccccc2)C(=O)N1CC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 32719058 WPPQRINJQKIEES-IBGZPJMESA-N 463.490 2.502 0 40 JFAB O=C(CN1C[C@H](C(=O)N2CCCCC2)Oc2ccccc21)N1CCN(c2ccccc2F)CC1 32764700 WOCWSQAXDPZFDD-XMMPIXPASA-N 466.557 2.754 0 40 JFAB CCS(=O)(=O)NC1CCN(Cn2nc3n(CCC(C)C)c(=O)c4ccccc4n3c2=S)CC1 32926892 QGRRMNNHVRIQFK-UHFFFAOYSA-N 492.671 2.587 0 40 JFAB Cc1cccc(NC(=O)CNc2cc(S(=O)(=O)N3CCOCC3)ccc2NC[C@H]2CCCO2)c1 33010728 KOIBLTZESYIJPA-HXUWFJFHSA-N 488.610 2.657 0 40 JFAB O=C([C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F)N1CCN(c2ccc(O)cc2)CC1 33023717 BKIJIKZNQGBKDF-QHCPKHFHSA-N 483.565 2.770 0 40 JFAB CCCNC(=O)Cn1c(=O)/c(=C\c2cccc(C(F)(F)F)c2)s/c1=C\C(=O)C(C)(C)C 40161590 ZVTCXMOXFFOIHG-DPYYQBSUSA-N 454.514 2.679 0 40 JFAB O=C(NCCN1C(=O)S/C(=C/c2ccc([N+](=O)[O-])cc2)C1=O)c1cc2ccccc2[nH]c1=O 40162382 FJJCOGOSPXCLQV-WOJGMQOQSA-N 464.459 2.903 0 40 JFAB COc1ccc(Cl)cc1NC(=O)Cn1cnc2nc(N3CCSCC3)sc2c1=O 45970706 PWXBZAXZXLWQPX-UHFFFAOYSA-N 451.961 2.707 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)N[C@H](C)CC[C@@H]3CCCO3)CC2=O)cc1 58191875 QTGLRUGISHLXQE-GGPKGHCWSA-N 465.616 2.534 0 40 JFAB CCCN(CC(=O)Nc1ccc(F)c(F)c1F)S(=O)(=O)c1ccc(OCC(=O)OC)cc1 62572227 ZPKRLZPVHFGSHI-UHFFFAOYSA-N 474.457 2.695 0 40 JFAB CCOC(=O)[C@H]1Sc2[nH]c(=O)sc2[C@H](c2ccc(C(=O)OC)cc2)[C@@H]1C(=O)OCC 96318861 WULIHEMIPMNPHO-IPYPFGDCSA-N 451.522 2.572 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 223676365 UJRWYSMKCYNKRN-HXUWFJFHSA-N 459.612 2.949 0 40 JFAB COC(=O)c1ccc(C(=O)OC)c(NS(=O)(=O)c2ccc(SC)c(NC(C)=O)c2)c1 223676802 RHNBFVCQYZUQKN-UHFFFAOYSA-N 452.510 2.741 0 40 JFAB COc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)NC1CCCC1)S(C)(=O)=O 223737011 DPXOPZTVPXNXPJ-IBGZPJMESA-N 487.622 2.937 0 40 JFAB COC(=O)CSc1nnc(NC(=O)[C@@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)s1 224190012 GPQQCAAKFCMEPT-MRVPVSSYSA-N 499.423 2.903 0 40 JFAB CCc1ccc(N(CC(=O)N(Cc2ccc(OC)cc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1 225673797 NAUWMHIBDJSQLH-IBGZPJMESA-N 489.638 2.966 0 40 JFAB CC(C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 225696394 JNPZJGDNUBYNJI-GOSISDBHSA-N 480.030 2.945 0 40 JFAB Cc1cccnc1CN1CCO[C@@](COc2ccc(Cl)cc2)(CC(=O)N2CCN(C)CC2)C1 257206967 BFRDZTULWWUZKU-VWLOTQADSA-N 473.017 2.858 0 40 JFAB COC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4[C@@H]5C[C@H](C=C5C)[C@H]4C3=O)cc2)cc1 408668683 VMFSLTIBKCOWMF-RMVZNSSTSA-N 488.496 2.970 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccccc1C(=O)N1CCOCC1 408701146 SDRREIZMOOZBJG-UHFFFAOYSA-N 487.578 2.595 0 40 JFAB CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccccc1 408925642 VHSMAYNLCQCPQI-UHFFFAOYSA-N 459.549 2.892 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2cc(C)cc(C)c2)S(C)(=O)=O)cc1 409319203 BXXYSIFEPPLEPB-UHFFFAOYSA-N 467.613 2.739 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1I 409409586 IJUHEQKNJIARJX-UHFFFAOYSA-N 476.311 2.950 0 40 JFAB COc1ccccc1CCCC(=O)N1CCC2(CCCCOC[C@H](C)NC(=O)[C@H](C)NC2=O)CC1 643564084 FULJSXZMSNLTAI-SFTDATJTSA-N 487.641 2.837 0 40 JFAB CN(C)CCNC(=O)Cc1ccc2c(c1)CN(Cc1ccccc1)CC(=O)NCCCCCO2 643571379 JKLSYWDTXKCEMO-UHFFFAOYSA-N 466.626 2.588 0 40 JFAB CC(C)C(=O)Nc1nc(O)c2c(n1)N[C@H](C)[C@H](C)N2C(=O)c1ccc[n+](Cc2ccccc2)c1 719485 ZQQNGICKLUGZCB-SJORKVTESA-O 461.546 2.962 0 40 JFAB COc1cc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)cc(OC)c1OC 2723544 GEVGYBKECAIPKQ-UHFFFAOYSA-N 488.522 2.799 0 40 JFAB COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C4\C(=O)Nc5ccccc54)c(=O)n32)cc1 3769817 WBOIHWGTUOYOKK-SADKCHQCSA-N 489.553 2.518 0 40 JFAB O=C(CSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccccc1)N1CCOCC1 4057010 FCEGKZSQUMFKRO-UHFFFAOYSA-N 467.576 2.643 0 40 JFAB COC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C 6135103 BMTQMARVAUVLIC-ACRUOGEOSA-N 489.613 2.817 0 40 JFAB CCCCCCSC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O 8665868 QWAPZLBVSLSCGX-CIAFKFPVSA-N 492.587 2.590 0 40 JFAB COc1ccc(S(=O)(=O)N(C)C)cc1NCC(=O)Nc1ccc(Br)cc1F 8687751 OBBMMVFFSMZQSY-UHFFFAOYSA-N 460.325 2.898 0 40 JFAB COc1ccc(NC(=O)CN2CCC(C(=O)Nc3cc(NC(C)=O)ccc3OC)CC2)c(OC)c1 9071275 KJFPIQWARRPBQS-UHFFFAOYSA-N 484.553 2.960 0 40 JFAB Cn1c(=O)c2c(nc(NC[C@@H]3CCC[C@H](CN)C3)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O 9191446 XPTRYQLYDHVHAQ-UONOGXRCSA-N 479.412 2.966 0 40 JFAB Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 9635111 YEERQCNAEGRFLA-BUHFOSPRSA-N 482.562 2.935 0 40 JFAB Cc1ccccc1CNC(=O)C(=O)NCC[C@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1 9744589 HGQPBFMIAONFOI-HXUWFJFHSA-N 461.559 2.500 0 40 JFAB C[C@H](OC(=O)c1ccc(N2CCCC2=O)cc1)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F 9884324 KWLSCYJTBZJPSI-LBPRGKRZSA-N 463.412 2.531 0 40 JFAB CCCCN1C(=O)CC[C@H](C(=O)NCc2ccc(S(N)(=O)=O)cc2)[C@H]1c1ccc(OC)cc1 9948917 RXOJGAFFTDNRGY-JTHBVZDNSA-N 473.595 2.739 0 40 JFAB Cc1ccc(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1S(=O)(=O)N1CCCCC1 9971104 YDVHZHORQYNTRF-UHFFFAOYSA-N 463.581 2.855 0 40 JFAB COc1cc(C(=O)OCC(=O)Nc2cc3c(cc2Br)OCCO3)cc2c1OCCO2 10668279 NJGSTRBBDDRGCQ-UHFFFAOYSA-N 480.267 2.796 0 40 JFAB COc1ccc2c(c1)c(CC(=O)OCC(=O)N1CCNC1=O)c(C)n2C(=O)c1ccc(Cl)cc1 11444690 CLROTLHIPKMOSY-UHFFFAOYSA-N 483.908 2.938 0 40 JFAB CCN(CC)c1ccc(NS(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2C)cc1 11904671 QWAAAHQEBKLKFL-UHFFFAOYSA-N 451.570 2.709 0 40 JFAB Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)OCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)cc12 12529868 HQRZDHXFNJSZOG-HNNXBMFYSA-N 481.983 2.851 0 40 JFAB C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N3CCCC3)c1)C2=O 12586727 VZRXJKQSHRCQQT-LHSJRXKWSA-N 482.990 2.564 0 40 JFAB CC(C)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)O[C@H](C(=O)N1CCOCC1)c1ccccc1 12909793 RNBUFEMYFAXXIK-RTWAWAEBSA-N 494.997 2.786 0 40 JFAB O=C(C[C@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1 12932252 PJNDLQPJFIPFCQ-GOSISDBHSA-N 478.534 2.531 0 40 JFAB COc1ccc(OCCCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1 12972911 ROFWUWFIAYCLHU-UHFFFAOYSA-N 490.578 2.549 0 40 JFAB CC(C)c1ccc([C@]2(C)NC(=O)N(CC(=O)N3CCN(C(=O)c4cccs4)CC3)C2=O)cc1 13121487 JTOBFROIHIGDNZ-DEOSSOPVSA-N 468.579 2.623 0 40 JFAB CCOC(=O)c1ccccc1NC(=O)[C@@H]1CCC(=O)N1[C@H]1OC(=O)c2c1ccc(OC)c2OC 13592374 NFWBUOMOVPZGGH-AOMKIAJQSA-N 468.462 2.679 0 40 JFAB Cc1nn(C)cc1Cn1c2c(c(=O)[nH]c1=O)C(C(F)(F)F)(C(F)(F)F)N=C(c1ccccc1)N2 13959446 PRKKCOBYIKIKKO-UHFFFAOYSA-N 486.376 2.819 0 40 JFAB COc1ccccc1NC(=O)[C@H](C)OC(=O)C1CCN(S(=O)(=O)c2ccc(C(C)=O)cc2)CC1 14201428 OMWBUZIHEXBVDT-KRWDZBQOSA-N 488.562 2.869 0 40 JFAB CCN(C(=O)COC(=O)c1ccc(CN2C(=O)CNC2=O)cc1)c1nc2ccccc2s1 17225781 SSALLEWARTXRHZ-UHFFFAOYSA-N 452.492 2.558 0 40 JFAB CCN1CCN(c2sc(S(=O)(=O)CC)nc2S(=O)(=O)c2ccc(Cl)cc2)CC1 17288678 PQVZEFORQQOKBN-UHFFFAOYSA-N 464.034 2.565 0 40 JFAB O=C(COC(=O)CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O)NCCCSc1ccccc1 19352200 OKYSTXUYENIXLE-RUZDIDTESA-N 481.574 2.612 0 40 JFAB CCOCCCNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1OC 20009856 JIWBAPURXNGVIJ-SFHVURJKSA-N 454.976 2.781 0 40 JFAB COc1cc(CNC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)ccc1OC(C)C 20488752 WSHZBUAEIMIRJQ-HXUWFJFHSA-N 468.959 2.979 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3cccc(OC)c3)CC2)NC(=O)N[C@@H]1c1ccc(F)cc1 20557852 ATLBGKKDTFETHN-HSZRJFAPSA-N 468.529 2.828 0 40 JFAB CC1(C)CCc2c(cc(OCC(=O)NCCN3CCOCC3)c3c4c(c(=O)oc23)CCCC4)O1 20757479 BZTZJUKGOALEQA-UHFFFAOYSA-N 470.566 2.603 0 40 JFAB biogenic COC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)c2occc2CS(=O)(=O)c2ccccc2)cc1 22020408 LZDNPBRELIBFRT-MRXNPFEDSA-N 492.575 2.819 0 40 JFAB COC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(OC)cc1)CC3 23134342 RIGOOICGFGZEPV-HSZRJFAPSA-N 497.573 2.701 0 40 JFAB COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)O[C@@H](C)C(=O)c1c(C)[nH]c2ccccc12 23426164 DABUSHRAYPNABP-AWEZNQCLSA-N 454.479 2.704 0 40 JFAB COCCNS(=O)(=O)c1ccc(C(=O)N2CCN([C@H](C)c3nc4ccccc4s3)CC2)cc1 26073953 VWYVEGUQPASXAJ-QGZVFWFLSA-N 488.635 2.740 0 40 JFAB O=C(Nc1ccc(F)cc1)N1CCN(C(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)CC1 30260148 NHNLEOXPBBMENV-UHFFFAOYSA-N 474.558 2.990 0 40 JFAB CN(Cc1ccccc1)C(=O)[C@H]1O[C@H](CCN2CCN(c3ccc(F)cc3)CC2)CC[C@@H]1O 30878657 KOAFCTUJJJFBLJ-SDHOMARFSA-N 455.574 2.905 0 40 JFAB biogenic,in-vitro NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)COc1ccccc1C(=O)Nc1ccccc1 32837560 HKHBDAGJRXIGAY-UHFFFAOYSA-N 451.504 2.554 0 40 JFAB CCC[C@H](c1nnnn1C[C@H]1CCCO1)N(CCCO)Cc1cc2cc(C)ccc2[nH]c1=O 33937375 JIAFFONCMGSOOU-IFMALSPDSA-N 454.575 2.728 0 40 JFAB COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)O)c(=O)cc1[C@@H](NC(C)=O)CC2 34073609 VYYINZKSRFSOGR-SJCJKPOMSA-N 456.495 2.748 0 40 JFAB biogenic O=c1[nH]c2cc(-c3nc(-c4ccc5c(c4)OCO5)no3)ccc2c(=O)n1Cc1ccc2c(c1)OCO2 35480757 IRDAZTAPZYAKFE-UHFFFAOYSA-N 484.424 2.913 0 40 JFAB CN1C(=O)c2ccccc2[C@@H](C(=O)NCCc2ccc(S(N)(=O)=O)cc2)[C@H]1c1ccccc1 36358638 BMYNTWZFQOZANS-DHIUTWEWSA-N 463.559 2.603 0 40 JFAB COc1ccccc1N1CCN(C(=O)Cn2ncn3nc(-c4cc(C)ccc4C)cc3c2=O)CC1 51317077 BEAXRRHNPHQRHH-UHFFFAOYSA-N 472.549 2.532 0 40 JFAB O=C(Cc1ccc(Cn2c(=O)[nH]c3ccsc3c2=O)cc1)N1CCN(c2ccc(F)cc2)CC1 67172467 GISBQNZDVCDTLY-UHFFFAOYSA-N 478.549 2.830 0 40 JFAB COc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1NS(=O)(=O)c1cn(C)c(C)n1 68832414 XJRPDPZKPYSVRM-UHFFFAOYSA-N 470.960 2.992 0 40 JFAB COc1ccc(S[C@H](C)C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1OC 216285011 SIBDRLTVTJJFSU-MRXNPFEDSA-N 450.582 2.718 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 222461998 BWAKOUFSRNZGAL-KRWDZBQOSA-N 466.003 2.886 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C 222569251 XNZSKWAWIWBIFU-GOSISDBHSA-N 495.045 2.733 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NCCSCc1ccccc1F 223070346 UESFSOKVAHEVJY-UHFFFAOYSA-N 496.626 2.837 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O 223078202 MLTSERXKJGRCPH-HXUWFJFHSA-N 475.611 2.631 0 40 JFAB CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 223458726 HNGVMTNSNPTFNP-FQEVSTJZSA-N 489.638 2.958 0 40 JFAB CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 224608785 XMYRXZHHKNHDDU-NRFANRHFSA-N 463.575 2.578 0 40 JFAB Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c(I)c1 225024040 SOIDJPXXXLPUSS-UHFFFAOYSA-N 470.332 2.746 0 40 JFAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 225222280 HFZASQPTFXRFCV-QZTJIDSGSA-N 493.601 2.932 0 40 JFAB CCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(OCC)cc3)C2)cc1 408660338 NTSZURBHRQSWFB-QGZVFWFLSA-N 454.479 2.797 0 40 JFAB CCn1c(=O)c(C(=O)COc2nc(-c3ccccc3Cl)no2)c(N)n(Cc2ccccc2)c1=O 508818019 GYLDUACAVWUCJM-UHFFFAOYSA-N 481.896 2.626 0 40 JFAB Cn1c(=O)n(C)c2cc(NC(=O)CN3C(=O)c4ccccc4N4C(=O)c5ccccc5[C@H]34)ccc21 604418511 IDWPQPHDFYLGIH-HSZRJFAPSA-N 467.485 2.631 0 40 JFAB Nc1cccc(C(=O)N2CCC3(CCCCOCCNC(=O)c4ccccc4OC3)CC2)n1 643571303 FBISPCIELSEXPH-UHFFFAOYSA-N 452.555 2.896 0 40 JFAB NC(=O)C[C@H]1CN(C(=O)Cn2c(C(F)(F)F)nc3ccccc32)C[C@H]1OC(=O)c1ccccc1 643586889 HYONMFQMNDWPLZ-MAUKXSAKSA-N 474.439 2.615 0 40 JFAB O=C([C@H]1C[C@@H](NCc2cccc(F)c2)[C@H](c2cnc(-c3ccccc3)[nH]2)[C@@H]1O)N1CCOCC1 2332241762 CKBFAWLIIZTVLG-XWVZOOPGSA-N 464.541 2.697 0 40 JFAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)Nc3cccc(C)c3)n2N)c1 3271184 FALNJLZRMPJLSU-UHFFFAOYSA-N 474.612 2.729 0 40 JFAB COc1cc([C@H]2C(C(N)=O)=C(C)N=C3N=C(SCc4ccccc4)NN32)cc(OC)c1OC 4176684 OWCNEKONLPCDQY-IBGZPJMESA-N 467.551 2.992 0 40 JFAB COc1ccc(N2C(=O)C=C(N3CCN(c4ccc(C(=O)c5cccnc5)cc4)CC3)C2=O)cc1 8771812 KHDRUIVXJMNWHR-UHFFFAOYSA-N 468.513 2.901 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 8987099 OZDXFCHFDMTUHU-NRFANRHFSA-N 495.598 2.792 0 40 JFAB Cc1ccc(C2=NN(C(=O)COC(=O)c3ccc(OCC(N)=O)cc3)[C@H](c3ccco3)C2)cc1 9114523 KWYJGRPXOUPOOF-NRFANRHFSA-N 461.474 2.987 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc4c(c3)NC(=O)[C@H](C)S4)CC2)c(C)c1 9377322 BXBBJLBWRXPWQX-INIZCTEOSA-N 459.593 2.883 0 40 JFAB C[C@H](NC(=O)c1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1)c1ccc2c(c1)OCCO2 9529978 PRSQIUPHUXLJJF-ZLXGRDSLSA-N 473.576 2.629 0 40 JFAB Cc1ccccc1CCNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9577180 HGFDYHRXAHLRMC-UHFFFAOYSA-N 458.580 2.916 0 40 JFAB CCOC(=O)C1=C(COC(=O)c2ccc(OC)c(F)c2)NC(=O)N[C@@H]1c1ccc(OC)cc1 9646043 NMSRIXJJINCCIS-HXUWFJFHSA-N 458.442 2.871 0 40 JFAB O=C(Cn1c(C(F)(F)F)nc2ccccc21)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 9714949 LHRRXNZXHCQTDE-IBGZPJMESA-N 474.439 2.566 0 40 JFAB CN(C)S(=O)(=O)c1cc(NC(=O)CSc2nncn2-c2ccccc2)ccc1Cl 9715976 YOFDDDLSDAGKEE-UHFFFAOYSA-N 451.961 2.902 0 40 JFAB CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OS(=O)(=O)c1cc(Cl)ccc1OC 9761719 ZKHRKBOYFZSZNV-UHFFFAOYSA-N 482.873 2.978 0 40 JFAB CCOC(=O)C1=C(CS(=O)(=O)c2ccccc2)NC(=O)N[C@H]1c1ccc(OCC)c(OC)c1 9969259 RUYNONIYSFSNMZ-NRFANRHFSA-N 474.535 2.739 0 40 JFAB CCCCn1cnc2c1c(=O)n(CC(=O)N1CCC(c3ccccc3)=N1)c(=O)n2CCCC 10423673 AVBXFVPFKBHHOP-UHFFFAOYSA-N 450.543 2.597 0 40 JFAB COc1ccc2c(c1)CCCN2C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 10542399 KJIKXSHXKZIHPV-UHFFFAOYSA-N 472.563 2.847 0 40 JFAB Cn1ccnc1[C@@H](NC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)c1ccc(F)cc1 10656340 HCSVAINGXNLNBX-AOMKIAJQSA-N 450.470 2.589 0 40 JFAB O=c1[nH]c(=O)n(Cc2ccccc2)c2nc(-c3cnn(-c4ccccc4)c3)n(C[C@H]3CCCO3)c12 10945418 KNKCUFYZQAWBHB-OAQYLSRUSA-N 468.517 2.966 0 40 JFAB CCOC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3Cc2ccc(Cl)cc2)CC1 11689606 RSIDUUPQSWNNAJ-UHFFFAOYSA-N 479.942 2.759 0 40 JFAB CC(=O)Nc1ccc(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)cc1 12529230 MYIXHSQXYYQFRM-UHFFFAOYSA-N 473.551 2.924 0 40 JFAB COc1ccc(-c2nnc(SCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)nc2O)cc1 12986819 ARFROOKJHUNESC-UHFFFAOYSA-N 478.534 2.781 0 40 JFAB CCCCn1c(N)c(N(Cc2ccco2)C(=O)COc2ccc(Br)cc2)c(=O)[nH]c1=O 13040491 IAZMNOQPVYLHMU-UHFFFAOYSA-N 491.342 2.887 0 40 JFAB COc1ccc(C[C@H](NC(C)=O)C(=O)NC2CCN(C(=O)Nc3ccccc3F)CC2)c(OC)c1 13085368 PYHYKWJQNYBISB-QFIPXVFZSA-N 486.544 2.703 0 40 JFAB COCCNC(=O)[C@@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)c(C)c1 13509287 CQUJXGUHZRIGQX-RUZDIDTESA-N 472.549 2.980 0 40 JFAB COc1ccc(F)cc1S(=O)(=O)N1CCC[C@H](C(=O)N2CCN(c3ccccc3F)CC2)C1 13580822 ZYSPRANQZNNUEG-KRWDZBQOSA-N 479.549 2.723 0 40 JFAB COc1cc(C(=O)N[C@]2(C(F)(F)F)NC(=O)N(CC3CCCCC3)C2=O)cc(OC)c1OC 13777695 KHCZOHDUCWVOCD-FQEVSTJZSA-N 473.448 2.833 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)N(C)Cc3cccc(F)c3)CC2)cc1 14077785 QRFOCQZBEZKBBD-QGZVFWFLSA-N 492.569 2.825 0 40 JFAB CC(C)n1ncc2c(C(=O)NCc3ccccc3S(=O)(=O)N3CCOCC3)cc(C3CC3)nc21 14120278 LLUNYRACVPMWLE-UHFFFAOYSA-N 483.594 2.841 0 40 JFAB O=C(CSc1nnc(-c2ccc3c(c2)OCO3)o1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 15227976 OPYVARCAXOJVEV-UHFFFAOYSA-N 488.547 2.981 0 40 JFAB CCCN(C(=O)c1ccc(OCC(=O)Nc2ccc(F)cc2)c(OC)c1)[C@@H]1CCS(=O)(=O)C1 15972585 FCQILTNFXBEKJH-LJQANCHMSA-N 478.542 2.891 0 40 JFAB CCCn1c(COC(=O)[C@H]2CC(=O)N(C3CCCC3)C2)nc2cc(S(=O)(=O)N(C)C)ccc21 22114982 LDHWRJXRKDXJAN-INIZCTEOSA-N 476.599 2.531 0 40 JFAB CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(OCC(=O)NC[C@H]2CCCO2)cc1 22233006 NZDUPFMLFOFPGU-LJQANCHMSA-N 452.960 2.980 0 40 JFAB CC(C)C(=O)N1CCC(NC(=O)c2cccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)c2)CC1 23132184 QLRIKRPVGSMJGE-UHFFFAOYSA-N 487.578 2.635 0 40 JFAB CCOc1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)cc(C(=O)Nc4ccn(C)n4)c3c2)cc1 24473440 PQWOWQSQDXCWFO-UHFFFAOYSA-N 467.507 2.713 0 40 JFAB COc1ccc(-c2noc(CN3CCN(C(=O)/C=C/C(=O)N4CCCc5ccccc54)CC3)n2)cc1 24969363 OGWMINUUMZRXCD-OUKQBFOZSA-N 487.560 2.925 0 40 JFAB NC(=O)Cc1ccc(OCc2noc(C(=O)NCCc3c[nH]c4ccc(Cl)cc34)n2)cc1 32092286 WUMGCEVYNDHOBT-UHFFFAOYSA-N 453.886 2.784 0 40 JFAB COc1cc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)c(OC)cc1Cl 34887529 JNFRXZMTZRAOSV-UHFFFAOYSA-N 453.948 2.546 0 40 JFAB O=C(C[C@H]1N=C(O)N(Cc2ccc3c(c2)OCO3)C1=O)Nc1cccc(OC(F)(F)F)c1 36596760 YWBOPEGJLGWVHU-CQSZACIVSA-N 451.357 2.968 0 40 JFAB CC[C@H](Cn1nc(-c2cccs2)ccc1=O)NC(=O)C[C@H]1NC(=O)c2cc(OC)ccc21 57730774 JHJAKKJOYRMGRH-AUUYWEPGSA-N 452.536 2.750 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)N2C[C@@H]3C[C@@H](C2)Cn2c3cccc2=O)cc1)c1ccc2c(c1)OCO2 100820021 PTDTVDVLSQRQNJ-WMZOPIPTSA-N 493.541 2.637 0 40 JFAB CC(=O)OC[C@]12CC[C@@H](OC(C)=O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@]12O 118924624 BGGCJYNRGWRMDK-BWRUVFITSA-N 490.593 2.833 0 40 JFAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 222648583 DPKMYZQAIUZHLC-FQEVSTJZSA-N 489.569 2.692 0 40 JFAB CC[C@@H](C(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1ccc(OC)cc1)S(C)(=O)=O 223881404 BGGWRFVMCIKZDX-YWZLYKJASA-N 468.597 2.521 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 224002096 JUESJTJKLRURLE-LJQANCHMSA-N 475.611 2.649 0 40 JFAB CC[C@H](C(=O)NCc1ccc(CN2CCOCC2)cc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 224568284 GODZOSBSGMBVDJ-XMMPIXPASA-N 473.639 2.997 0 40 JFAB Cn1c(=O)sc2cc(NC(=O)C3CCN(S(=O)(=O)Cc4ccccc4F)CC3)ccc21 225050812 FHWIUYYDSGPDBZ-UHFFFAOYSA-N 463.556 2.920 0 40 JFAB CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 225052105 MWOIDRHIONTUTH-GOSISDBHSA-N 463.575 2.578 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 225194717 VLSLGUBSVDCRJS-MRXNPFEDSA-N 451.976 2.578 0 40 JFAB O=C(NCc1ccc(CN2CCCC2=O)cc1)C1CCN(S(=O)(=O)c2ccccc2)CC1 225471916 RUAGRJCMZNYRTA-UHFFFAOYSA-N 455.580 2.526 0 40 JFAB COc1ccc(N(CCCC(=O)NCc2cc(OC)c(OC)c(OC)c2)S(C)(=O)=O)cc1 225656730 CDBCXBSSIOEHCE-UHFFFAOYSA-N 466.556 2.584 0 40 JFAB COC(=O)[C@H]1CN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(F)cc2)c2ccccc2O1 226007798 TXYFCKFYBGDNBH-HSZRJFAPSA-N 498.532 2.984 0 40 JFAB CNS(=O)(=O)c1ccc(C)c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c1 226078059 IXGGDAXZDGIBFJ-HNNXBMFYSA-N 486.015 2.596 0 40 JFAB COC(=O)[C@]1(CCSC)N[C@H](c2ccccc2C)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21 245230378 QGKJXAMFYPSPLC-BTKWVRSESA-N 496.585 2.881 0 40 JFAB O=C1CCC[C@]2(CN(C(=O)c3ccccc3CN3CCOCC3)C[C@H]2c2ccc(F)cc2)N1 257210997 BXBAOWQOWPBLLE-JYFHCDHNSA-N 451.542 2.936 0 40 JFAB CN1CCN(C(=O)C[C@@]2(COc3ccc(Cl)cc3)CN(Cc3ccc(F)cn3)CCO2)CC1 257297866 RJCMOBUGDGODGQ-DEOSSOPVSA-N 476.980 2.688 0 40 JFAB CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(C(=O)OC)c1 408594816 CFNAHHCOBINBNS-UHFFFAOYSA-N 497.577 2.797 0 40 JFAB Cc1cccc(C)c1NC(=O)COc1ccc(N2C[C@@H](C(=O)NC[C@@H]3CCCO3)CC2=O)cc1 408615728 RLTPPLOYMZAKAT-UGKGYDQZSA-N 465.550 2.969 0 40 JFAB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3ccc(NC(C)=O)cc3)c2=O)=N1 409035903 UPIYZLZUBOJZKO-FBHQFGEZSA-N 461.543 2.757 0 40 JFAB NC(=O)Cn1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)c2ccccc21 409147376 WEEUJJVDGZWALL-NVMNQCDNSA-N 452.467 2.941 0 40 JFAB CC1=C(C)[C@H](O)[C@@H]2C=CC[C@@H](C)C[C@@H](O)[C@@H](O)CC(=O)[C@]23C(=O)N[C@@H](Cc2c[nH]c4ccccc24)[C@@H]13 1534679536 XJDXKIUXELETKN-XZNAOGPISA-N 492.616 2.806 0 40 JFAB COc1ccc([C@@H](CC(=O)NCCC(=O)Nc2nccs2)c2oc(C)cc(=O)c2O)cc1 1547138345 IFPRNKOJCHOTGZ-MRXNPFEDSA-N 457.508 2.786 0 40 JFAB biogenic CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 2101893 DNCKYTOPUSDDTF-JKSUJKDBSA-N 464.522 2.573 0 40 JFAB biogenic O=C(COC(=O)c1ccccc1NS(=O)(=O)c1cccs1)NCc1ccc2c(c1)OCO2 2634291 DBBBNCZJZRGXIJ-UHFFFAOYSA-N 474.516 2.751 0 40 JFAB Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)OCC(=O)N4C[C@H](C)O[C@@H](C)C4)cc3C2=O)c1 3471911 IRAIJDMFOOTVNY-IRXDYDNUSA-N 450.491 2.897 0 40 JFAB CCc1ccc(S(=O)(=O)c2nnn3c2nc(NCCNC(C)=O)c2cc(Cl)ccc23)cc1 8604489 VNZLWXPLJZJTNU-UHFFFAOYSA-N 472.958 2.874 0 40 JFAB O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)Nc1cc(C(F)(F)F)ccc1N1CCCC1 8746977 UESPXKXNGGFLKJ-UHFFFAOYSA-N 498.527 2.891 0 40 JFAB COc1ccc(NC(=O)COC(=O)C2=NN(c3c(F)c(F)cc(F)c3F)C(=O)CC2)cc1 9127430 AEXGEUWYRZFQQN-UHFFFAOYSA-N 453.348 2.916 0 40 JFAB CCCOc1ccc(S(=O)(=O)N2C(=O)CC(=O)N(Cc3ccc(OCC)cc3)C2=O)cc1 9334416 DRQPJQUWVXCMPZ-UHFFFAOYSA-N 460.508 2.944 0 40 JFAB CCOC(=O)C1=C(COC(=O)c2cnc3ccccc3n2)NC(=O)N[C@H]1c1ccc(OC)cc1 9414509 BZPLHRYTDQSNDV-NRFANRHFSA-N 462.462 2.667 0 40 JFAB O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N(c1ccc(F)cc1)[C@H]1C=CS(=O)(=O)C1 9415973 VIXZGODQLHPWFN-FQEVSTJZSA-N 478.567 2.958 0 40 JFAB O=C(Cc1csc(NS(=O)(=O)c2ccc(Cl)cc2)n1)NC[C@@H](O)c1ccccc1 9421838 DXRTVFWAQUSEFB-QGZVFWFLSA-N 451.957 2.990 0 40 JFAB Cn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)N1CCN(c2ccccc2F)CC1 9426871 MMYKQWUDRUEALP-UHFFFAOYSA-N 468.558 2.576 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1nnc(C2CC2)o1 9481001 ISICLAXQCSPABC-UHFFFAOYSA-N 452.558 2.861 0 40 JFAB COc1ccc(CCNC(=O)Cn2c(=O)n(-c3ccc(C)cc3)c(=O)c3ccccc32)cc1OC 9615953 OGWGGORBDGTFAH-UHFFFAOYSA-N 473.529 2.837 0 40 JFAB O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N(C(=O)N1CCCCC1)c1ccccc1 10254489 VDNVQZFABVMHBM-UHFFFAOYSA-N 457.552 2.960 0 40 JFAB CCCCOC(=O)Cn1c(=O)c2c(nc3n2CCCCN3c2ccc(OCC)cc2)n(C)c1=O 10271948 JZTXEUMLCCLLGR-UHFFFAOYSA-N 469.542 2.571 0 40 JFAB Cc1cccn2cc(COc3ccc(C(=O)NCc4ccc(S(N)(=O)=O)cc4)cc3)nc12 11660974 NEMKXIHHTZWLSF-UHFFFAOYSA-N 450.520 2.799 0 40 JFAB Cn1/c(=N\C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2cccc(Cl)c21 11726419 BACIRQXQLPZIQS-XUTLUUPISA-N 451.957 2.655 0 40 JFAB CNC(=O)NC(=O)[C@H](C)Sc1nnc(CN2CCCCC2)n1-c1ccc(OC(F)F)cc1 12344043 WNRJUVJWWBEDHT-ZDUSSCGKSA-N 468.530 2.791 0 40 JFAB O=C(CSc1nccn1-c1cccc(F)c1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 12507200 VPCDAJFOPKAOJU-OAQYLSRUSA-N 482.537 2.614 0 40 JFAB CC1CCC2(CC1)NC(=O)N(NC(=O)CSc1nnc(COc3ccc(Cl)cc3)o1)C2=O 12584627 KYDVMDYURITJRZ-UHFFFAOYSA-N 479.946 2.926 0 40 JFAB Cc1cc(CSc2ncccc2C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)no1 12686389 RQRZSGSGBIACGJ-UHFFFAOYSA-N 472.592 2.958 0 40 JFAB Cn1c(=O)n(CN2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)c2ccccc21 12813245 VEMVJBMJKMJSAL-UHFFFAOYSA-N 455.367 2.611 0 40 JFAB Cc1cc2oc(=O)c(CC(=O)N[C@H]3CS(=O)(=O)C[C@@H]3O)c(C)c2c2occ(-c3ccccc3)c12 12895015 JIJLVQHEGYTCGZ-OALUTQOASA-N 481.526 2.640 0 40 JFAB biogenic Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnc(C2CC2)n1C1CC1 13119598 MRNUSJGUGUZCFB-UHFFFAOYSA-N 477.612 2.551 0 40 JFAB COc1ccccc1N(CC(=O)NCc1ccc2c(c1)OCO2)C(=O)CCC(=O)Nc1nccs1 13502004 BOIZQYWTFSWZMA-UHFFFAOYSA-N 496.545 2.949 0 40 JFAB COc1ccc(S(=O)(=O)Nc2nc3ccc(C(=O)NCCc4cnc[nH]4)cc3s2)cc1 13719095 LHUCZCAHHOIFIE-UHFFFAOYSA-N 457.537 2.801 0 40 JFAB O=C(c1ccco1)N1CCC(C(=O)N2C[C@@H](C(=O)N3CCCCC3)Oc3ccccc32)CC1 14180223 ZDWOJQJMIHTFHM-QFIPXVFZSA-N 451.523 2.939 0 40 JFAB O=C(CSc1nnc(-c2ccncc2)n1C1CC1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 14227775 JJBXBIYRBBICHL-UHFFFAOYSA-N 485.591 2.671 0 40 JFAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)N(C)CC(=O)NCc2ccco2)c1 14228291 JMMJNXJTGWJXQC-KRWDZBQOSA-N 467.547 2.808 0 40 JFAB O=C1NC2(CCCC2)C(=O)N1CCCNc1nc(CN2CCOCC2)nc2sc3c(c12)CCC3 15130596 MHFCNBKYUQFRMY-UHFFFAOYSA-N 484.626 2.679 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cnc4ccccc4n3)c(=O)n2[C@H]1c1ccccc1 15932129 MQXQNWJNRDSWLJ-IMEWXKHHSA-N 456.527 2.742 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(C(=O)NCc2nnc(S)n2-c2ccc(F)cc2)cc1 17287925 CQEJEJRGFXSWAO-UHFFFAOYSA-N 463.560 2.656 0 40 JFAB Cc1ccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)cc3)n2)cc1 17969437 AOJNCWHJINGIPL-HDICACEKSA-N 482.562 2.591 0 40 JFAB CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCN(CC)CC3)cc2c1 19527945 BJOOHLPYVCIRSF-DEOSSOPVSA-N 491.571 2.828 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc(CS(=O)(=O)N3CCCC3)cc2)cc1 20486108 AYKFKQIIOTZYGW-UHFFFAOYSA-N 479.624 2.895 0 40 JFAB O=C(Cn1c(=O)n(Cc2nc(-c3ccccc3)no2)c(=O)c2ccccc21)NCc1ccccc1 20562640 ADSPRWVTSXDILD-UHFFFAOYSA-N 467.485 2.578 0 40 JFAB O=C(COC(=O)CCCNC1=NS(=O)(=O)c2ccccc21)Nc1ccc2c(c1)OC1(CCCC1)O2 21467988 ZETRTFRORKDGBY-UHFFFAOYSA-N 499.545 2.729 0 40 JFAB COc1cccc(NC(=O)COc2ccc(C(=O)NCc3ccc(N4CCN(C)CC4)nc3)cc2)c1 23318285 PWGPQEBWKIIQKR-UHFFFAOYSA-N 489.576 2.790 0 40 JFAB CSc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC(C)C)cc1C(=O)N1CCOCC1 26117488 MPTBWNCCUQMLTO-UHFFFAOYSA-N 477.608 2.820 0 40 JFAB Cc1ccc(S(=O)(=O)NCCNC(=O)[C@H](NC(=O)c2ccccc2)c2ccccc2)cc1 28003519 NXIAKCMKHFESMP-JOCHJYFZSA-N 451.548 2.561 0 40 JFAB COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCc2nc[nH]c2[C@@H]1c1cc(OC)ccc1OC 32123964 ZNPILQNIRMTGFH-REWPJTCUSA-N 464.522 2.868 0 40 JFAB biogenic CCN(C(=O)CSc1nnc(-c2ccccc2F)o1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 32950314 FUSMYECQPSAYIR-UHFFFAOYSA-N 496.524 2.501 0 40 JFAB COc1cccc(CNC(=O)Cn2nc3c4cc(-c5cc(C)ccc5C)nn4ccn3c2=O)c1OC 38486772 YGGDZOJYOPZQKK-UHFFFAOYSA-N 486.532 2.761 0 40 JFAB CCn1c(=O)[nH]c2cc(C(=O)Nc3ccc(S(=O)(=O)N4C[C@@H](C)C[C@@H](C)C4)cc3)ccc2c1=O 40146537 AZSBFOYYGJFOPU-IYBDPMFKSA-N 484.578 2.629 0 40 JFAB COc1cccc(OCCNC(=O)CNC(=O)[C@H]2c3ccccc3C(=O)N2Cc2ccccc2)c1 48373856 XFRREWOPDXKBOR-RUZDIDTESA-N 473.529 2.704 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3O)c(=O)n2[C@H]1c1ccc(OC)cc1OC 59418392 PMNZWGBUXXSLFZ-AFHVAHMMSA-N 480.542 2.521 0 40 JFAB Cc1cc(C)nc(-n2nc(C)c(CC(=O)Nc3ccc(CN4CCC[C@H](C(N)=O)C4)cc3)c2C)n1 60341407 AGDWHEYXCBTBDZ-NRFANRHFSA-N 475.597 2.774 0 40 JFAB COc1ccccc1N1CCN(C(=O)Cn2c(-c3cccc(Cl)c3)nc(C)c(CCO)c2=O)CC1 67301543 LSHSLEVYWJKDAC-UHFFFAOYSA-N 496.995 2.764 0 40 JFAB COC(=O)Cn1/c(=N/C(=O)C(c2ccccc2)c2ccccc2)sc2cc(S(N)(=O)=O)ccc21 100876751 SMXKKGFPDUBEMG-LCUIJRPUSA-N 495.582 2.783 0 40 JFAB CNS(=O)(=O)c1ccc(S(C)(=O)=O)c(Nc2cc(Nc3ccc4[nH]ccc4c3)ncn2)c1 205081385 TVCUNJSHGDZSPI-UHFFFAOYSA-N 472.552 2.757 0 40 JFAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 222647191 BSBYZGOUPWSVGD-KRWDZBQOSA-N 463.575 2.924 0 40 JFAB CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O 222895931 XCGYREZHOZFVDT-OAHLLOKOSA-N 486.421 2.965 0 40 JFAB CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O 223473781 SDIPGGVUEDZWTN-QFIPXVFZSA-N 459.612 2.665 0 40 JFAB Cc1ccc(N(CCCC(=O)NCc2ccc(CN3CCOCC3)cc2)S(C)(=O)=O)cc1C 224560985 SGFLSFNLQMUNSP-UHFFFAOYSA-N 473.639 2.998 0 40 JFAB Cc1cccc(CS(=O)(=O)N2CCC(C(=O)NCc3cccc(CN4CCOCC4)c3)CC2)c1 224736639 PRVCZWIBUJGXRX-UHFFFAOYSA-N 485.650 2.685 0 40 JFAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 225226830 VZTXSWSUCOUMLF-QZTJIDSGSA-N 493.601 2.932 0 40 JFAB CC(=O)c1ccc(O[C@@H]2O[C@@H]3CO[C@H](c4cccc(Br)c4)O[C@@H]3[C@@H](O)[C@H]2O)cc1 244950864 FPFBRQIPKFIBQG-ZWJPJJENSA-N 465.296 2.591 0 40 JFAB Cc1n[nH]c(C)c1CCC(=O)N1CC[C@H](Oc2cccc(Br)c2)[C@@H](CC(N)=O)C1 257208339 BLTCSHGUEQHQCL-KXBFYZLASA-N 463.376 2.893 0 40 JFAB COc1ccccc1[C@H]1CN(C(C)=O)CCN1C(=O)c1ccccc1OCCN1CCCC1=O 257305004 SOANKBSSWREVIU-JOCHJYFZSA-N 465.550 2.742 0 40 JFAB Cc1cccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)NCCCN3CCOCC3)CC2=O)c1C 408615421 QELPZPBQBBSXDM-OAQYLSRUSA-N 478.593 2.747 0 40 JFAB CC(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)cc1 408665885 QTOHBRXDFPGISL-HTUUBCJYSA-N 458.470 2.996 0 40 JFAB COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(OC)c(OCC(=O)O)cc2Br)C1=O 409065861 KUMWFYCJJBAJER-BWJGRMQRSA-N 474.285 2.519 0 40 JFAB CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@]4(C(=O)Nc5c(C)cc(C)cc54)[C@H]3C2=O)cc1 504776120 JDQMDACKEZXFOY-XTYKIWRDSA-N 473.529 2.911 0 40 JFAB biogenic C[C@H](CNC(=O)CSCC(=O)NC[C@@H](C)N1CCc2ccccc21)N1CCc2ccccc21 533811887 KLQLZIJGWPJXCS-WOJBJXKFSA-N 466.651 2.854 0 40 JFAB CN(Cc1ccccc1)C(=O)C[C@@]1(COc2ccc(F)cc2)CN(C(=O)c2ccncn2)CCO1 585287546 YTWPBDOVOOLUIL-SANMLTNESA-N 478.524 2.955 0 40 JFAB O=C1N[C@H]2CCN(C(=O)C3CC3)C[C@H]2CC=CCC2(CCOCC2)C(=O)N[C@@H]1Cc1ccccc1 2037957018 POJGZYHQUOPADE-TZRRMPRUSA-N 479.621 2.604 0 40 JFAB COc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccnc3OC)cc2)cc(OC)c1OC 949361 GUACKUAGPJISEU-UHFFFAOYSA-N 474.495 2.564 0 40 JFAB COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)[C@H](C)N1CCC2(CC1)OCCO2 2312006 WFRMMOYPLVQJHQ-LBPRGKRZSA-N 466.332 2.883 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)N(Cc1ccccc1)C(C)C 3360892 CRYVRVZTXJKOJB-UHFFFAOYSA-N 474.579 2.610 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3nccs3)o2)cc1 6512072 XWGBIJHOWGGEOC-UHFFFAOYSA-N 453.571 2.954 0 40 JFAB CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCC(=O)NC2CCCCCC2)c1 9284873 XNXFDVZVXJDZJP-UHFFFAOYSA-N 451.589 2.533 0 40 JFAB CCOc1ccccc1Oc1coc2cc(OCC(=O)N[C@H]3CCS(=O)(=O)C3)ccc2c1=O 9547577 WTCAHTXRNOBUQM-HNNXBMFYSA-N 473.503 2.666 0 40 JFAB CN(C)S(=O)(=O)c1cccc(COC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)c1 9579549 ONACCRKIZCQTKB-HSZRJFAPSA-N 492.553 2.888 0 40 JFAB CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)COc2ccc(-n3cnnn3)cc2)cc1 9780902 JVJQTMNOBJWYPH-UHFFFAOYSA-N 470.555 2.633 0 40 JFAB O=C(Nc1cccc(N2CCCC2=O)c1)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 9781924 XUKXXIFRYDWDOC-UHFFFAOYSA-N 498.605 2.687 0 40 JFAB CCCCn1c(N)c(N(C)C(=O)/C=C/c2csc(N(C(C)=O)c3ccccc3)n2)c(=O)[nH]c1=O 9821037 XPRQTHAOZDFQFL-VAWYXSNFSA-N 482.566 2.736 0 40 JFAB C[C@H](NC(=O)CSc1ccc(S(=O)(=O)N2CCCCC2)cn1)c1ccc2c(c1)OCO2 9866021 GILSCVFJSJSMOH-HNNXBMFYSA-N 463.581 2.954 0 40 JFAB O=C(COc1ccc(Cl)cc1S(=O)(=O)Nc1cccc(C2OCCCO2)c1)N1CCOCC1 12428825 PCFUPWYJZSVJHS-UHFFFAOYSA-N 496.969 2.814 0 40 JFAB CCn1c(=O)n(CCC(=O)O[C@@H](C)C(=O)N2c3ccccc3NC(=O)C2(C)C)c2ccccc21 12458821 TVSXYHSYBXBTFA-INIZCTEOSA-N 464.522 2.909 0 40 JFAB O=c1[nH]c2ccc(S(=O)(=O)Nc3ccccc3NS(=O)(=O)c3ccc(F)cc3)cc2o1 12557261 QUMBYIXBTDLBBD-UHFFFAOYSA-N 463.468 2.862 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](c3ccccc3)c3nccn3C)CC2)cc1 12573298 VVWOENIMVGVGFJ-QFIPXVFZSA-N 468.579 2.735 0 40 JFAB Cc1cc(C(=O)CSc2nnc(N3CCOCC3)n2Cc2ccccc2)c(C)n1-c1nnc[nH]1 12593411 IPDBPBQIXDYVQU-UHFFFAOYSA-N 478.582 2.664 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C(=O)NC3CC3)c3ccccc3)CC2)cc1 12809232 BROVCKNAEMWJQF-QFIPXVFZSA-N 456.564 2.959 0 40 JFAB O=C(CSc1nnc(NCc2ccc(F)cc2)s1)NC(=O)[C@H]1COc2ccccc2O1 12940530 HSGHQLDAAUZGQM-MRXNPFEDSA-N 460.512 2.864 0 40 JFAB C[C@@H](Sc1nnc(-c2cccc(F)c2)n1N)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 13112958 OUPIQHFRZOZDTN-CQSZACIVSA-N 490.586 2.702 0 40 JFAB COCCN(C(=O)CCC(=O)Nc1cc(C)on1)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1C 13505846 HZRDMYUUOIVLIN-YADARESESA-N 486.569 2.522 0 40 JFAB O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)OCc1ccccc1OC(F)F 14564484 HGTBBKYKSZMDIM-UHFFFAOYSA-N 455.479 2.985 0 40 JFAB COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)ccc1OCC(=O)O 15225847 NZQCIPJDJBNVEG-RIYZIHGNSA-N 489.278 2.896 0 40 JFAB O=S(=O)(NC[C@H](c1ccc2c(c1)OCO2)N1CCOCC1)c1ccc(F)c(C(F)(F)F)c1 16689745 CBOODLGHDZESEQ-QGZVFWFLSA-N 476.448 2.925 0 40 JFAB C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@@H]2[C@@]3(O)CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@]12C 17185282 KOCNPPLKGVJDEM-XHHYUVDYSA-N 465.631 2.709 0 40 JFAB biogenic,in-vitro CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)NCCSCc1ccccc1)n2C 18150269 AYMMDAGKCVCAMX-UHFFFAOYSA-N 460.625 2.806 0 40 JFAB COc1cc2c(cc1OC)CN(C(=O)c1ccc(N3C(=O)[C@H](C)CS3(=O)=O)cc1Cl)CC2 19797455 NPNRTLDBKXZPAH-CYBMUJFWSA-N 478.954 2.868 0 40 JFAB CC(=O)c1cccc(NC(=O)COc2ccc(Cl)cc2S(=O)(=O)N2CCOCC2)c1 22250190 VAGGPSOUOCXGKW-UHFFFAOYSA-N 452.916 2.581 0 40 JFAB CSc1cccc(N2C[C@@H](C(=O)NCc3ccccc3CS(=O)(=O)NC(C)C)CC2=O)c1 24611065 JNQZPWZJEWMAAK-IBGZPJMESA-N 475.636 2.906 0 40 JFAB COC(=O)c1ccc(CS(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1 30869860 ZWQVYXWZINIHBZ-UHFFFAOYSA-N 466.581 2.980 0 40 JFAB Cc1cc(C)nc(-n2cc([C@@H]3NC(=O)N[C@@](O)(C(F)(F)F)[C@H]3C(=O)c3cccs3)c(C)n2)n1 34932028 MPMDJUQTBAWEAP-VCBZYWHSSA-N 480.472 2.753 0 40 JFAB CC(C)C[C@@H](NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)N[C@H]1CCS(=O)(=O)C1 36595030 XHSONNJPTRLIMG-FUHWJXTLSA-N 474.608 2.535 0 40 JFAB CCOc1ccc(NC(=O)CN(C)C(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)cc1OCC 36731232 QGPOJTJSZFZSLU-IBGZPJMESA-N 453.539 2.930 0 40 JFAB COCCCn1c(SCC(=O)N(C)Cc2ccccc2)nc2cc(C(=O)OC)ccc2c1=O 48325332 YFRZUNZIMHLJMN-UHFFFAOYSA-N 469.563 2.970 0 40 JFAB COc1cc2c(cc1OC)CN(Cc1cc(=O)c(OCC(=O)Nc3ccc4c(c3)OCO4)co1)CC2 49543656 GCDPWHSFXWWUCL-UHFFFAOYSA-N 494.500 2.962 0 40 JFAB biogenic O=C(NCCNC(=O)c1ccc(Br)cc1)Nc1cccc(Cn2cccnc2=O)c1 65562755 VIDJKPOXOUAMRQ-UHFFFAOYSA-N 470.327 2.606 0 40 JFAB CSCC[C@@H](NC(=O)/C=C/c1ccc2c(c1)OCCO2)C(=O)Nc1ccc2oc(=O)[nH]c2c1 69581515 GBCIXJWYEFWYKR-LERPRCHQSA-N 469.519 2.782 0 40 JFAB CCOC(=O)c1sc2ncc(S(=O)(=O)NCCC(=O)N3CCC[C@@H](C)C3)cc2c1C 69970827 PMEMZHUSJBPTHR-CYBMUJFWSA-N 453.586 2.708 0 40 JFAB COc1ccccc1NC(=O)/C=c1/s/c(=C\c2ccc(OC)c(OCC(C)C)c2)c(=O)n1C 96765639 SBLJCHUUTYPXBP-CAHDHLPDSA-N 468.575 2.747 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccccc3OC)c(=O)n2[C@@H]1c1cccc(OC)c1 103602304 WJYRBMONUJVXEH-FBHQFGEZSA-N 479.558 2.837 0 40 JFAB C[C@@H]1Cc2ccccc2N1C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl 222830403 ZPPGTNHRFQYDPL-OAHLLOKOSA-N 450.944 2.718 0 40 JFAB COC(=O)c1ccccc1-n1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1CCN1CCOCC1 223165333 ITUGTMKNLXJXJG-BJKOFHAPSA-N 491.617 2.964 0 40 JFAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N[C@H](CC)c1ccc(S(C)(=O)=O)cc1 223230072 ZGRKUFQHXNBCPL-NHCUHLMSSA-N 482.624 2.911 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NCCOc1ccccc1C(C)C 223833154 KUERDHLCKOEOAI-UHFFFAOYSA-N 490.622 2.967 0 40 JFAB COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2nc(-c3ccc(C(C)(C)C)cc3)no2)cc1 223872121 DOZMXNWZBYPRRA-UHFFFAOYSA-N 472.567 2.980 0 40 JFAB CN(CC(=O)N(Cc1ccccc1)[C@H](C(=O)NCc1ccco1)c1ccccc1)S(C)(=O)=O 260726616 ZFUNDOQCPWLWHI-QHCPKHFHSA-N 469.563 2.557 0 40 JFAB CCOC(=O)Cn1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)c2ccccc21 409225848 MGEUDNFYGCCDID-XDHOZWIPSA-N 476.489 2.744 0 40 JFAB O=C(C[C@@H](c1cc2c(cc1O)OCO2)c1coc2ccccc2c1=O)N[C@@H]1CN2CCC1CC2 524730699 SXSFVLBFSNIOJW-FXAWDEMLSA-N 462.502 2.960 0 40 JFAB biogenic CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3ccc4nn[nH]c4c3)CCO2)C1=O 643556406 LPBRXADWPNEHTQ-AREMUKBSSA-N 477.565 2.823 0 40 JFAB COCCN1CCOc2c1cnn1c(-c3ccc4cccc(NCC5CCNCC5)c4n3)nnc21 1772572749 BKDLGAKRAHVMNP-UHFFFAOYSA-N 474.569 2.596 0 40 JFAB CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C 3977979 WJOHZNCJWYWUJD-KVHOGQLPSA-N 494.531 2.938 0 40 JFAB CCOc1ccc(N([C@H](C)C(=O)Nc2ccc(S(=O)(=O)N(CC)CC)cc2)S(C)(=O)=O)cc1 8452906 XQJBZJQYDXCIKP-QGZVFWFLSA-N 497.639 2.909 0 40 JFAB COc1ccc(CNc2nnc(SCC(=O)NN3C(=O)NC4(CCC(C)CC4)C3=O)s2)cc1 8726568 GLOUCFDJLILETH-UHFFFAOYSA-N 490.611 2.783 0 40 JFAB CSCC[C@@H](NC(=O)COc1ccccc1)C(=O)OCC(=O)Nc1ccc2c(c1)CCC2 8876901 YRXGBUIYTSXBDK-OAQYLSRUSA-N 456.564 2.974 0 40 JFAB Cc1cccn2c(=O)c3c(nc12)N1CCCCC[C@@H]1[C@]1(C3)C(=O)NC(=O)N(C2CCCCC2)C1=O 9318829 PVDCIBODRXTEOS-NIYFSFCBSA-N 477.565 2.706 0 40 JFAB CC[C@@H]1CCc2sc(-c3nnc(SCC(=O)c4c(N)n(C5CC5)c(=O)[nH]c4=O)n3C)cc2C1 9496998 RGIFCSWMLYWAFL-LLVKDONJSA-N 486.623 2.801 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1ccccc1Br 9539740 YBMCXKYSFUWZBT-UHFFFAOYSA-N 497.367 2.574 0 40 JFAB COc1ccccc1NC(=O)CN(Cc1ccco1)C(=O)CN1C(=O)NC2(CCCCC2)C1=O 9669703 JZVWLFYUBIMOHY-UHFFFAOYSA-N 468.510 2.510 0 40 JFAB O=C(Cn1nnc2ccccc2c1=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 9782810 RPECPWPWKOIYIV-UHFFFAOYSA-N 475.958 2.648 0 40 JFAB CC(C)[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NCc1ccccc1S(=O)(=O)N(C)C 9899140 ZEUACARGKYCVPK-KIZRYQFWSA-N 475.655 2.910 0 40 JFAB O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1Cc2cc3c(cc2C2(CCCC2)C1)OCCO3 10822475 FFYZGTNSTUIYNJ-UHFFFAOYSA-N 498.601 2.947 0 40 JFAB CCn1c(CCC(=O)N[C@H](C)c2nc3ccccc3[nH]2)nc2cc(S(=O)(=O)N(C)C)ccc21 12556609 ZORSENCGRFIHCV-OAHLLOKOSA-N 468.583 2.993 0 40 JFAB O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](F)[C@H]1O)c1ccccc1 12661304 GWEDRNOEFWYKJH-ZLFGVDQTSA-N 477.452 2.532 0 40 JFAB biogenic CC(C)[C@@H](NC(=O)CN1C(=O)C(=O)N(Cc2ccccc2)C1=O)c1ccc2c(c1)OCCCO2 12787011 DIZFHRVKYHJZRT-JOCHJYFZSA-N 465.506 2.652 0 40 JFAB C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)N3CCC(C(=O)O)(c4ccccc4)CC3)c2)C[C@@H](C)O1 12979780 JHWHZEUBAADQJK-RTBURBONSA-N 486.590 2.743 0 40 JFAB CC(C)CN(CC(C)C)C(=O)CN1CCN(S(=O)(=O)c2ccccc2Br)CC1 13038279 RIFTVKWBGCZCSK-UHFFFAOYSA-N 474.465 2.896 0 40 JFAB CCN1CCN(C(=O)[C@H](C)OC(=O)c2ccc(Cl)c(S(=O)(=O)NCc3ccccc3)c2)CC1 14171569 GEXAMMYYOXFHDA-KRWDZBQOSA-N 494.013 2.528 0 40 JFAB O=C(CNc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)Nc1ccc(OC(F)(F)F)cc1 15323002 AWDVWFUGRKVRFG-UHFFFAOYSA-N 477.436 2.796 0 40 JFAB CC(=O)Nc1ccc(NC(=O)C(=O)NC[C@H](c2cccnc2)N2CCc3ccccc3C2)cc1 15882619 HUPLVFKRUNQLOT-XMMPIXPASA-N 457.534 2.894 0 40 JFAB COc1ccc(-c2nnc(SCC(=O)NC(=O)Nc3ccc4c(c3)OCCO4)o2)cc1OC 16051013 NMROUAOUHPJXEA-UHFFFAOYSA-N 472.479 2.965 0 40 JFAB CCOC(=O)CSc1nc2nc3c(cn2n1)C(=O)C[C@@H](c1cc(OC)c(OC)c(OC)c1)C3 19816657 SZRXQAWWFZTNMP-LBPRGKRZSA-N 472.523 2.718 0 40 JFAB Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccc4c(c3)CCN4C(=O)c3cccnc3)ccc21 19819348 JNZZYYKMUQMZEF-UHFFFAOYSA-N 450.476 2.530 0 40 JFAB O[C@H](CNCCNC[C@@H](O)COCc1ccccc1Cl)COCc1ccccc1Cl 22790041 QETCUJTUTRYLSX-WOJBJXKFSA-N 457.398 2.628 0 40 JFAB CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)[C@@H]1CC(=O)N(c2cccc(Br)c2)C1 23113234 WIASRLHOMAPYLK-OAHLLOKOSA-N 492.395 2.642 0 40 JFAB CCn1c(=O)c(=O)[nH]c2cc(C(=O)N3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)ccc21 23873335 HHNUIYKEPMZKHF-UHFFFAOYSA-N 481.862 2.739 0 40 JFAB COc1cccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)N2CCN(CC(=O)NC3CC3)CC2)c1 35326422 BJKIFKNWUDEHCB-UHFFFAOYSA-N 477.540 2.723 0 40 JFAB CCOC(=O)c1ccc(NC(=O)Cn2c(C)nc3c(c2=O)CCN(Cc2ccccc2)C3)cc1 35455996 MMXQGXJZNWQEOL-UHFFFAOYSA-N 460.534 2.925 0 40 JFAB CCOc1ccccc1[C@H]1NC(=O)NC(CN2CCN(C3CCCCC3)CC2)=C1C(=O)OC 67287901 UIBHLKNWDJBJMQ-HSZRJFAPSA-N 456.587 2.817 0 40 JFAB CCCn1cc(C(=O)N2CCSCC2)c(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)n1 67337373 BLNVPSLMFSUOCX-UHFFFAOYSA-N 498.074 2.646 0 40 JFAB C[C@]1(c2ccc(Cl)cc2Cl)NC(=O)N(C[C@H](O)CN2CCN(c3ccccc3)CC2)C1=O 69926260 LQSYETGWEYBFAU-WZONZLPQSA-N 477.392 2.944 0 40 JFAB O=C1NC(=S)N=C(O)/C1=C1\C=C(c2ccccc2)N(CCN2CCOCC2)[C@@H]2CCCC[C@H]12 96346845 QXGPZMFKSMMFLJ-UYAOXDASSA-N 466.607 2.902 0 40 JFAB O=C(COc1ccccc1)N1CCN(C(=O)c2nnn3c2CO[C@H](c2ccc(Cl)cc2)C3)CC1 97137908 CIMSXVIMTPNPAG-NRFANRHFSA-N 481.940 2.566 0 40 JFAB CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 223086202 MXZXVJZXLXOTNY-IBGZPJMESA-N 485.606 2.863 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 223433877 TTZKZCUREYIBBB-NRFANRHFSA-N 496.029 2.976 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(C)(=O)=O 223696703 UCRQRWCCJWGYDG-INIZCTEOSA-N 451.976 2.659 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 223795705 YLRUTULUSDRVRR-CQSZACIVSA-N 487.956 2.938 0 40 JFAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 225095306 WYFGFVOGXBASOG-QFIPXVFZSA-N 459.612 2.949 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCCOc1ccccc1OC 225141613 SJNQJAALSRHTMM-UHFFFAOYSA-N 462.568 2.616 0 40 JFAB COc1ccc(OC[C@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1 225531099 DDUGFKSNLIBHCH-DLBZAZTESA-N 450.532 2.819 0 40 JFAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1F)S(C)(=O)=O 225682659 ZIRBGGIWVOXHBT-KRWDZBQOSA-N 481.565 2.920 0 40 JFAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)CCCN(c2ccccc2C)S(C)(=O)=O)c1 225856602 KMHJZIDNDQBZST-UHFFFAOYSA-N 462.524 2.753 0 40 JFAB COc1cc(/C=c2\sc3nc(-c4ccncc4)nn3c2=O)ccc1OCC(=O)Nc1ccccc1 256055527 JTDDDLQCWHTKRH-STZFKDTASA-N 485.525 2.787 0 40 JFAB CN1CCN(C(=O)C[C@H]2CN(C(=O)c3ccnc(N4CCCC4)c3)CC[C@@H]2Oc2ccccc2)CC1 257200158 ACFNXWBGUKAIDX-ZCYQVOJMSA-N 491.636 2.756 0 40 JFAB CNC(=O)Cc1nc2ccccc2n1CC(=O)N1CCC[C@H](c2cccc(Nc3cc(C)n[nH]3)n2)C1 257343686 ZUAKGVYEJURCPQ-SFHVURJKSA-N 486.580 2.901 0 40 JFAB O=C(NCCCN1CCOCC1)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1 408579126 MWTHZXJIEJPNEA-GOSISDBHSA-N 484.984 2.784 0 40 JFAB COc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)c(Br)cc1OCC(=O)O 409109214 ZTAQNIZLBMRUBO-LHHJGKSTSA-N 488.312 2.909 0 40 JFAB O=C([C@H]1C[C@@H](NCc2ccsc2)[C@H](c2cnc(-c3ccccc3)[nH]2)[C@@H]1O)N1CCOCC1 2332241779 GOZLWSXMQSNJLQ-YVNJGZBMSA-N 452.580 2.620 0 40 JFAB CNS(=O)(=O)c1cccc(C(=O)OCC(=O)c2cc(C)n(C[C@@H]3COc4ccccc4O3)c2C)c1 2644322 HDKRBDAFRQRSIX-LJQANCHMSA-N 498.557 2.893 0 40 JFAB CN(C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC(C)(C)NC3(C)C)cc1 4177802 YWCNMBCALREMOS-UHFFFAOYSA-N 464.613 2.509 0 40 JFAB CSCC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)NC1CCCCC1 8687276 DLMWWIQQETZWAJ-QGZVFWFLSA-N 463.021 2.732 0 40 JFAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CC(=O)N1CCS[C@@H]1c1ccccc1F 8709603 OBQUYWMPRFIJKJ-VGOFRKELSA-N 480.631 2.705 0 40 JFAB Cc1ccc(Nc2nnc(SCC(=O)c3c(N)n(CC(C)C)c(=O)n(C)c3=O)s2)cc1 9285660 MXWKRVFYTOMHAH-UHFFFAOYSA-N 460.585 2.664 0 40 JFAB CSCC[C@@H](NC(=O)COc1ccccc1)C(=O)OCC(=O)c1[nH]c(C)c(C(C)=O)c1C 9585334 POEFXTOPXVLJRI-GOSISDBHSA-N 460.552 2.877 0 40 JFAB COc1ccccc1C(=O)Nc1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)s1 9599889 CHJHGJAVVPUFMP-UHFFFAOYSA-N 458.521 2.936 0 40 JFAB COc1ccc(-c2ccc(=O)n(CCNS(=O)(=O)c3cc(C)c(OC)c(C)c3C)n2)cc1 9661027 SGXUGFREVZBPCQ-UHFFFAOYSA-N 457.552 2.831 0 40 JFAB CCOc1cc(C(=O)OCC(=O)Nc2ccccc2Cl)ccc1OCC(=O)N1CCOCC1 9715900 GRTXGFHTBGHWQA-UHFFFAOYSA-N 476.913 2.772 0 40 JFAB COc1cc([C@H]2Nc3ccccc3C(=O)N2C[C@@H]2CCCO2)ccc1OCC(=O)N1CCOCC1 9740830 GZHNYCFLJWBCBG-DFBJGRDBSA-N 481.549 2.678 0 40 JFAB Cc1cccc(-n2c(SCC(=O)N3CCN(c4ccc(O)cc4)CC3)nnc2N2CCOCC2)c1 9866536 PQDAPODRZDEFSM-UHFFFAOYSA-N 494.621 2.559 0 40 JFAB O=C(Cc1csc(-c2ccccc2)n1)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 9953579 QHWXAQLVDBABLU-UHFFFAOYSA-N 457.577 2.690 0 40 JFAB COC(=O)C1=C(C(=O)c2cccc(OC)c2)[C@H](c2cccc(Br)c2)n2nnnc2N1 10232328 NMSAGXBZBPKZDK-KRWDZBQOSA-N 470.283 2.769 0 40 JFAB Cc1ccc(CNC(=O)COC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc1F 11053887 ZFMSZRIXAROTPL-UHFFFAOYSA-N 494.449 2.667 0 40 JFAB CCOc1cc2c(cc1CNC(=O)c1cccc(S(=O)(=O)NC[C@@H]3CCCO3)c1)O[C@H](C)C2 12568936 DLUICLFSNYFILX-UZLBHIALSA-N 474.579 2.796 0 40 JFAB CC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(CCOc1ccc(Cl)cc1)c1ccccc12 12776336 WICXJPUIMZERIK-OAQYLSRUSA-N 458.927 2.921 0 40 JFAB O=c1c2ccccc2cnn1CN1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 12868587 LZBPDEUNGVVUKW-UHFFFAOYSA-N 453.351 2.667 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(NS(=O)(=O)c3cccc(Br)c3)CC2)cc1 12927276 WMHITJIDJCINAG-UHFFFAOYSA-N 489.413 2.589 0 40 JFAB C[C@@H](NC(=O)CNC(=O)c1sc2ccccc2c1Cl)c1ccc(S(N)(=O)=O)cc1 13037792 IOGOJTGJMOLLEH-LLVKDONJSA-N 451.957 2.809 0 40 JFAB O=C(CNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1)Nc1ccc2ccccc2c1 13730002 RNFBEKLFHFOLMT-HXUWFJFHSA-N 451.548 2.995 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CC[C@H]1Cc2ccccc2NC1=O 14169972 ZSFBQPPYITWIGY-SFHVURJKSA-N 487.578 2.636 0 40 JFAB COc1cc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2ccc(N3CCCC3)nn2)c(OC)c2c1OCO2 15106994 XSHGTTHTSBBRBC-AWEZNQCLSA-N 478.509 2.791 0 40 JFAB COc1ccc(NC(=O)CSc2c(CC(C)C)cnc3c2c(=O)n(C)c(=O)n3C)cc1OC 15883676 KRIJSFKZZZUVDT-UHFFFAOYSA-N 472.567 2.579 0 40 JFAB COc1ccc(S(=O)(=O)c2cnc(SCC(=O)NCc3ccc(F)cc3)nc2O)cc1OC 16960044 XPUMKOXQMDFPLH-UHFFFAOYSA-N 493.538 2.580 0 40 JFAB CCOC(=O)c1ccc(S(=O)(=O)NCCn2nc(-c3ccc(Cl)cc3)ccc2=O)cc1 17306647 NCXUHRAKKNDAFG-UHFFFAOYSA-N 461.927 2.719 0 40 JFAB CN(C[C@@H]1COc2ccccc2O1)C(=O)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 18005414 RBKPGEUTFMAEEF-RDOKFVIMSA-N 456.564 2.998 0 40 JFAB CCOC(=O)c1c(NC(=O)COC(=O)CNC(=O)C23CC4CC(CC(C4)C2)C3)oc(C)c1C(C)=O 19296630 AYSOKVRLKQFCMV-UHFFFAOYSA-N 488.537 2.782 0 40 JFAB COc1ccc(N2C(=O)CS(=O)(=O)[C@@]23C(=O)N(Cc2ccc(F)cc2)c2ccccc23)cc1 20577412 LBQRVBSTCVGYDV-DEOSSOPVSA-N 466.490 2.996 0 40 JFAB CC[C@@H](OC(=O)CNS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)Nc1cc(C)on1 21760837 HMXKVIZZGAESBV-CYBMUJFWSA-N 450.300 2.529 0 40 JFAB CN(Cc1ccc(-c2ccc(Cl)cc2)o1)C(=O)CN1CCN(CC(=O)N2CCCC2)CC1 22808348 PBADDCLDHZTRRO-UHFFFAOYSA-N 458.990 2.798 0 40 JFAB CCOC(=O)c1c(-c2ccccc2)oc2ccc(OC[C@@H](O)CN3CCN(CCO)CC3)cc12 22927915 FFQWHBQDWDLBEX-FQEVSTJZSA-N 468.550 2.626 0 40 JFAB C[C@@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)CN1C(=O)N[C@]2(C[C@H](C)CC(C)(C)C2)C1=O 24331098 MZPNJKRPNULYSG-KCYKTTMJSA-N 452.559 2.924 0 40 JFAB COc1ccc(CN(C)C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1OC 29264429 KRQUUUHHJYXXCY-UHFFFAOYSA-N 468.959 2.650 0 40 JFAB COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCc2nc[nH]c2[C@@H]1c1cccc(OC)c1OC 32123868 YSVIVDAIQRUAAN-UGKGYDQZSA-N 464.522 2.868 0 40 JFAB biogenic Cc1cccc(NC(=O)CNc2cc(S(=O)(=O)N3CCOCC3)ccc2NC[C@@H]2CCCO2)c1 33010726 KOIBLTZESYIJPA-FQEVSTJZSA-N 488.610 2.657 0 40 JFAB CC[C@H](C)[C@@H](NC(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)C(=O)NCc1ccco1 36585393 WQHQFQLIRYRZGW-HTAPYJJXSA-N 465.554 2.959 0 40 JFAB CC(C)N1C[C@@H](C(=O)OCC(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)CC1=O 40086379 NPIIVZNJIDKWPP-HKUYNNGSSA-N 451.523 2.916 0 40 JFAB Cc1cccc(-n2c(=O)c3sccc3n(CC(=O)N3CCN(Cc4ccccc4)CC3)c2=O)c1 57490205 FIBSOYGFGCEXPP-UHFFFAOYSA-N 474.586 2.867 0 40 JFAB COCCn1nc([C@@H]2CCCN(C(=O)c3cnn(-c4ccccc4)c3C)C2)n(C2CC2)c1=O 77150209 NBXFXPWZJBLKDG-GOSISDBHSA-N 450.543 2.540 0 40 JFAB Cn1c(N2CCN(C(=O)C[C@@H](Cn3cnnn3)c3ccc(Cl)cc3)CC2)nc2ccccc21 95479619 CNYWPBKEJABUDM-SFHVURJKSA-N 464.961 2.736 0 40 JFAB CC(=O)N/C(=C/c1ccccc1)C(=O)OCCCOC(=O)/C(=C\c1ccccc1)NC(C)=O 96889613 FHQYDPYQSNNWGQ-LKNRODPVSA-N 450.491 2.817 0 40 JFAB COc1ccc([C@H]2Cn3nnc(C(=O)N4CCC(C(=O)NCCc5cccs5)CC4)c3CO2)cc1 97943678 DPTOQGRDAQQEFV-JOCHJYFZSA-N 495.605 2.831 0 40 JFAB CCOC(=O)COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)OCC)C1=O 205689891 WEUPSHNYPGZURM-RIYZIHGNSA-N 472.313 2.990 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 222528589 HLOGNQGJARUUSC-CQSZACIVSA-N 472.394 2.777 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 222604730 SZTRMYQBYIHEDT-OAHLLOKOSA-N 469.966 2.717 0 40 JFAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 222819877 DWQDZJXOLRHDCB-NRFANRHFSA-N 493.601 2.932 0 40 JFAB COC(=O)CSc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)s1 223100397 LKUVZOBKQYMPSH-UHFFFAOYSA-N 491.016 2.884 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 224584669 XAVLYSGZQVCCFT-JOCHJYFZSA-N 475.611 2.568 0 40 JFAB CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 224608623 NDOVMBFHVMUOSO-HXUWFJFHSA-N 463.575 2.578 0 40 JFAB COc1ccccc1[C@H](C)NS(=O)(=O)c1ccc(SC)c(C(=O)N2CCOCC2)c1 225006747 IYALDHNWBHISOY-HNNXBMFYSA-N 450.582 2.929 0 40 JFAB CC(C)n1c(=O)sc2cc(NC(=O)CN(c3ccc4c(c3)OCO4)S(C)(=O)=O)ccc21 225145135 RVSAVMYGZLEADL-UHFFFAOYSA-N 463.537 2.777 0 40 JFAB COc1ccc(N(CC(=O)Nc2nnc(-c3ccc(C)cc3)s2)S(C)(=O)=O)cc1OC 225378031 KNROUZDEWXNVAU-UHFFFAOYSA-N 462.553 2.935 0 40 JFAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 225472123 XNZPSSRCYPZEKT-GOSISDBHSA-N 471.579 2.553 0 40 JFAB CCOc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O 225581549 IKXCHPTWBZJULP-SFHVURJKSA-N 493.601 2.932 0 40 JFAB O=C(c1cncc(-c2cncnc2)c1)N1CCCC[C@H]2CN(S(=O)(=O)c3ccccc3)C[C@H]21 257210232 BTSKFZSLXFPNAA-FDDCHVKYSA-N 463.563 2.854 0 40 JFAB CN1CCN(C(=O)C[C@@]2(COc3ccccc3)CCCN(S(=O)(=O)c3cccc(F)c3)C2)CC1 257244924 INIZUOSKYLANMF-VWLOTQADSA-N 489.613 2.840 0 40 JFAB CN(C(=O)COc1cccnc1)[C@H]1CC[C@@]2(CCO)C[C@H](c3ccccc3)C[C@](C)(O2)[C@@H]1O 257319401 VSHLAOIPLYBZKU-ZDOFJRLWSA-N 454.567 2.916 0 40 JFAB COc1ccc(OC)c([C@H](C)NC(=O)[C@H](C)N(c2cc(OC)ccc2OC)S(C)(=O)=O)c1 260813179 QDLLPURXWHHFTN-GJZGRUSLSA-N 466.556 2.753 0 40 JFAB COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc1O 409147210 WWXJLPZMUHSLNP-DEDYPNTBSA-N 469.519 2.912 0 40 JFAB CC(=O)c1cccc(NC(=O)CSc2nc(=Nc3ccccc3)nc(N3CCOCC3)[nH]2)c1 409393103 VJZNCJLYQQYJST-UHFFFAOYSA-N 464.551 2.807 0 40 JFAB O[C@H]1CCN(CC2(O)CCN(c3ccc(F)cc3)CC2)C[C@]1(O)COc1ccc(Cl)c(F)c1 585287853 TVZQERCGXZLYHI-UPVQGACJSA-N 482.955 2.826 0 40 JFAB COc1ccc(-n2nnc(C(=O)N3CCN(C)CCCN(C(C)=O)c4ccccc4C3)c2C)cc1 643554409 RPOWBIDQISEQDT-UHFFFAOYSA-N 476.581 2.915 0 40 JFAB Cc1cc(C)cc(C(=O)N2CCC[C@@H](C(=O)NCc3cccc([C@]4(C)NC(=O)NC4=O)c3)C2)c1 1115944171 DYPDUXZXKJOKQE-BCHFMIIMSA-N 462.550 2.527 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@H]1c1ccccc1 631304 QNKOXOOEYCWHPU-CVGPFBNFSA-N 492.553 2.732 0 40 JFAB COc1ccc(Cl)cc1N(CC(=O)N1CCN(c2ccccc2F)CC1)S(C)(=O)=O 916552 RARSQCOOSMVWQY-UHFFFAOYSA-N 455.939 2.603 0 40 JFAB CCC(=O)Nc1ccc(NC(=O)CSc2nnc(Cn3nnc4ccccc43)n2C)cc1 919848 JYGIJHXRAJFCJS-UHFFFAOYSA-N 450.528 2.687 0 40 JFAB CCOC(=O)[C@@](NC(=O)CC)(Nc1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1)C(F)(F)F 3957237 QNLREGMUIGZUPP-SFHVURJKSA-N 492.476 2.852 0 40 JFAB COc1ccc2nc(SCC(=O)N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)[nH]c2c1 6088440 GGGUPTIBAOHQNA-UHFFFAOYSA-N 480.999 2.850 0 40 JFAB CCCS(=O)(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(-c2ccc(OC)c(OC)c2)nn1C 8635511 AWLFNZYGZVFONG-UHOSZYNNSA-N 462.616 2.612 0 40 JFAB biogenic,in-vitro Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)OCc2nc3sc(C)c(C)c3c(=O)[nH]2)cc1 8685549 KMDXTGKHDKLQPD-INIZCTEOSA-N 461.565 2.806 0 40 JFAB C[C@@H](O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCCOc1ccc(Br)cc1 9154444 SORHIAKCRCONAP-SJKOYZFVSA-N 492.775 2.752 0 40 JFAB Cc1cc(C)cc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)c1 9519743 GGAQAVZPGQGUFI-UHFFFAOYSA-N 469.563 2.529 0 40 JFAB O=C(c1ccc(OCc2cscn2)cc1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 9607672 QDHIRSIDKOFESA-UHFFFAOYSA-N 467.576 2.750 0 40 JFAB CCNc1ccc(S(=O)(=O)N(CC)CC)cc1NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1 9631087 FOLCKSMULCGAJS-UHFFFAOYSA-N 482.628 2.652 0 40 JFAB COCCn1cnc2c1c(=O)n(CC(=O)c1cc(C)c(C)cc1C)c(=O)n2Cc1ccccc1 9633382 HZCPMAXXZUBHRK-UHFFFAOYSA-N 460.534 2.863 0 40 JFAB CCOc1ccc(OCC)c(S(=O)(=O)NCCn2nc(-c3ccc(OC)cc3)ccc2=O)c1 9844571 NESNZJWQKGXYFS-UHFFFAOYSA-N 473.551 2.695 0 40 JFAB COCCCn1cc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 11666223 NZWJSGMPRGKNJS-UHFFFAOYSA-N 499.571 2.774 0 40 JFAB O=C(CSc1cc(-c2ccccc2)ncn1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 11903071 SFZAVWMHNLVLKF-UHFFFAOYSA-N 470.576 2.895 0 40 JFAB CC(=O)Nc1ccc(NC(=O)CSc2ncc(C(=O)Nc3ccc(F)cc3)c(=O)n2C)cc1 12236822 LVXGHCKCPUFGJH-UHFFFAOYSA-N 469.498 2.861 0 40 JFAB COCCNC(=O)[C@@H](c1ccc(F)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(C)c1C 12467254 AMRIYUAGZMSSMB-HXUWFJFHSA-N 499.568 2.731 0 40 JFAB NC(=O)c1nsc(C(=O)N(Cc2ccco2)[C@H](C(=O)NC2CCCC2)c2ccc(O)cc2)c1N 12474271 IQNQRZNYTDLSAZ-IBGZPJMESA-N 483.550 2.565 0 40 JFAB CN(C(=O)CSc1nnc(-c2ccccc2F)n1Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 12533195 OQDUDXBNYAYUFI-KRWDZBQOSA-N 474.583 2.870 0 40 JFAB Cn1ccnc1[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccccc1 12575067 FPGLGCTUBSSTPW-OAQYLSRUSA-N 456.543 2.866 0 40 JFAB O=C(c1ccc(-n2cncn2)cc1)N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1 12696391 LDADMJGRWVOZRR-UHFFFAOYSA-N 466.350 2.721 0 40 JFAB CCOC(=O)c1cccc(NC(=O)[C@@H]2[C@@H]3C(=O)N4[C@H](c5ccco5)CC(=O)[C@H](C)[C@@H]4[C@]34C=C[C@H]2O4)c1 12897445 NSUJNRIEBKWESB-ZYQBUVFLSA-N 490.512 2.896 0 40 JFAB COC(=O)c1sc(NC(=O)CSc2nnc(-c3ccco3)n2C)c(C(=O)OC)c1C 13137773 GUGIGPOLGVXMNF-UHFFFAOYSA-N 450.498 2.749 0 40 JFAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)CN(C)Cc2cnn(-c3ccccc3)c2)CC1 13163952 CLJFCPLFTWWWEF-UHFFFAOYSA-N 474.609 2.704 0 40 JFAB C[C@@H]1CCc2c(sc(NC(=O)[C@@H]3COc4ccccc4O3)c2C(=O)N[C@@H]2CCS(=O)(=O)C2)C1 13776909 PZMQVYFLDMXNGZ-LBTNJELSSA-N 490.603 2.568 0 40 JFAB CCOc1ccc(CCNC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1OCC 14511079 SLBBQOMZALZFIC-UHFFFAOYSA-N 480.558 2.617 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3cc(F)ccc3F)CC2)cc1 15519367 ZDTWEKSLSGCEHT-UHFFFAOYSA-N 456.536 2.989 0 40 JFAB O=C1NC[C@@H](CCC(=O)N2CCc3ccccc32)N2C[C@@H](NC(=S)Nc3ccc(Cl)cc3)C[C@@H]12 15707619 AUWHNCWMKDRFTO-VWPQPMDRSA-N 498.052 2.937 0 40 JFAB biogenic,in-vitro Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(CN3C(=O)C(=O)c4cc(F)ccc43)CC2)c1C 16343946 BKZQBRADHAVOHZ-UHFFFAOYSA-N 459.543 2.553 0 40 JFAB COc1ccc(OC)c(S(=O)(=O)N(C)CC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)c1 16347160 ZRKHMRAQRKJCQC-UHFFFAOYSA-N 482.002 2.635 0 40 JFAB Cc1sc2nc(CN3CCN(C(=O)[C@@H]4CCCN4C(=O)c4cccs4)CC3)[nH]c(=O)c2c1C 16680304 RATRJJDVIRCLAK-INIZCTEOSA-N 485.635 2.612 0 40 JFAB C[C@H](OC(=O)[C@H](C)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O)C(=O)N1CC(=O)Nc2ccccc21 16746319 MJYCCRITWSCDLO-QWRGUYRKSA-N 490.299 2.895 0 40 JFAB Cc1c(N(C)S(=O)(=O)c2ccc(C(=O)N3C[C@H](C)O[C@H](C)C3)cc2)c(=O)n(-c2ccccc2)n1C 18100112 STEUMWCFRZARCJ-HDICACEKSA-N 498.605 2.559 0 40 JFAB COc1cc2c(cc1OC)CN(C(=O)c1cccc(N3C(=O)C(C)(C)CS3(=O)=O)c1)CC2 19797483 FEWXEZOKVVHWAU-UHFFFAOYSA-N 458.536 2.605 0 40 JFAB CSc1nc2nc(C)c(CCC(=O)Nc3cc(C(N)=O)ccc3N3CCCC3)c(C)n2n1 22976676 KJKGVHKUJFWEFG-UHFFFAOYSA-N 453.572 2.733 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H](C)OC(=O)[C@@H]1Cc2cc(Cl)ccc2O1 25105313 CTVHKSPUENTCKZ-YJYMSZOUSA-N 466.943 2.773 0 40 JFAB O=C(c1cccc(S(=O)(=O)NCc2ccccc2)c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 25315355 YWYJLPSHEJDWBA-UHFFFAOYSA-N 493.585 2.852 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(C(=O)NC[C@@H](c2ccc(OC)cc2)N2CCOCC2)cc1 25460697 UJXULCPBEYSSEY-QHCPKHFHSA-N 475.611 2.529 0 40 JFAB C[C@@H](C(=O)Nc1cccc(NC(=O)CCC(=O)N2CC(=O)Nc3ccccc32)c1)n1cccn1 27082577 XGQIOZNSEHZICQ-INIZCTEOSA-N 460.494 2.787 0 40 JFAB COc1ccc2c(c1)c1nc(SCC(=O)Nc3ccc4c(c3)OCCO4)n(C)c(=O)c1n2C 33287715 ICWFGMSKVLPDGA-UHFFFAOYSA-N 466.519 2.936 0 40 JFAB COc1ccc(OC)c(NC(=O)C2CCN(S(=O)(=O)c3cc(OC)ccc3OC)CC2)c1 33687676 YMGJQSQZVNVQPM-UHFFFAOYSA-N 464.540 2.760 0 40 JFAB CC(C)(C)NC(=O)CN1CCN(C(=O)CSc2ncc(-c3ccc(Br)cc3)[nH]2)CC1 35336441 BJFFLRVXHRXZAA-UHFFFAOYSA-N 494.459 2.990 0 40 JFAB CS(=O)(=O)Nc1ccc(C(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)c(Cl)c1 38753581 RWDDVNVSXAUQIW-CQSZACIVSA-N 451.932 2.873 0 40 JFAB CC(=O)Nc1ccc2c(COC(=O)c3ccccc3S(=O)(=O)NC(C)C)cc(=O)oc2c1 57739580 XJAXGFIJMORSAE-UHFFFAOYSA-N 458.492 2.795 0 40 JFAB C[C@@H](C(=O)OCC(=O)c1ccc(Br)cc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C1=O 101227057 UJOSZOXREULCJG-ZYXOPKNHSA-N 458.308 2.617 0 40 JFAB CCC[C@]1(C(=O)OCC)N[C@H](c2ccc(O)cc2)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21 169299360 SXLYGBGVPSJFHR-BILGYAHESA-N 480.517 2.716 0 40 JFAB C[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 224035005 MBNTUFPWZQREHJ-OAHLLOKOSA-N 491.997 2.817 0 40 JFAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(I)c1OC(C)C 408548393 HPJIVMLOIRNYQJ-NTUHNPAUSA-N 488.278 2.543 0 40 JFAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2C)c1 408701670 CGPPTOZXAMJZJQ-UHFFFAOYSA-N 460.508 2.605 0 40 JFAB COc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)N2CCN(Cc3ccccc3)CC2)C1 409390725 LFUAFMXYBCFFNA-QFIPXVFZSA-N 471.623 2.749 0 40 JFAB O=C(Nc1cccc(CN2C(=O)CNC2=O)c1)c1cccc(CN2C(=O)c3ccccc3C2=O)c1 505551369 UODIIIASCBTPSI-UHFFFAOYSA-N 468.469 2.787 0 40 JFAB Cc1nc(NC(=O)CN2CCO[C@@]3(CCCCc4ccccc4OCCNC3=O)C2)sc1C 643554445 JAPBRRICFWOLNK-DEOSSOPVSA-N 472.611 2.691 0 40 JFAB COCC(=O)N1CCCN(C)CCN(C(=O)c2noc3c2CCCCC3)Cc2ccccc21 643555273 XWMRFKOGEJCVOO-UHFFFAOYSA-N 454.571 2.901 0 40 JFAB COC(=O)CSc1nnc([C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)n1C 3125391 YYBRYTJTIFTZGN-KRWDZBQOSA-N 480.999 2.996 0 40 JFAB CCCCN(C(=O)COC(=O)/C=C/c1nc2ccccc2s1)c1c(N)n(CCC)c(=O)[nH]c1=O 8883406 MYTDTSLVMLYBNN-ZHACJKMWSA-N 485.566 2.528 0 40 JFAB CCOc1ccccc1-n1nnnc1SCC(=O)Nc1sc2c(c1C(N)=O)CCCC2 8901401 VFWHUMMSUXGDHS-UHFFFAOYSA-N 458.569 2.831 0 40 JFAB Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2C(=O)CSc1nnnn1-c1ccc2c(c1)OCO2 8932149 NJOVNBSOIMLIGF-HKUYNNGSSA-N 464.551 2.626 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 9253852 YMDZJCUGMZJEQL-GOSISDBHSA-N 499.589 2.932 0 40 JFAB CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)NC1CCCC1 9341747 HUQGTBJTNPQZSB-LZJOCLMNSA-N 467.607 2.816 0 40 JFAB Cc1cc(NC(=O)COC(=O)CNC(=O)C23CC4CC(CC(C4)C2)C3)n(-c2ccccc2)n1 9377740 HZDUKCDLSGKBRZ-UHFFFAOYSA-N 450.539 2.995 0 40 JFAB CC(C)CC(=O)Nc1ccc(C(=O)COC(=O)[C@H]2Cc3ccccc3CN2S(C)(=O)=O)cc1 9442095 JIAFQFYNMODFRJ-OAQYLSRUSA-N 472.563 2.784 0 40 JFAB CC(=O)Nc1nc(SCC(=O)N2CCc3ccccc32)[nH]c(=O)c1NC(=O)c1cccs1 9518272 SXJQUAZCSVQXGD-UHFFFAOYSA-N 469.548 2.724 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)CSc2nnc(C(F)(F)F)n2C)c1 9631932 JEMWJUHFBFNMAC-UHFFFAOYSA-N 465.523 2.904 0 40 JFAB Cc1ccc(-n2c(SCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)nnc2-c2cccnc2)c(C)c1 9717184 WQNWDOCRQWSCDO-SFHVURJKSA-N 471.608 2.684 0 40 JFAB COC(=O)C1=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H](c2ccc(Br)cc2)n2nnnc2N1 10232177 YZJFAAJHTBDQIP-INIZCTEOSA-N 485.254 2.669 0 40 JFAB COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1Cc2c(OC)ccc(OC)c2[C@H](O)C1 12545971 FBQIRKALVSGMEO-HXUWFJFHSA-N 490.578 2.719 0 40 JFAB Cc1cc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)ccc1N1CCCC1 12562387 KHXZCFRLIOLWFF-UHFFFAOYSA-N 460.575 2.679 0 40 JFAB O=C(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)c1ccc(-n2cncn2)nc1 12584138 KRPLQIBONZDJQJ-UHFFFAOYSA-N 492.517 2.877 0 40 JFAB CN(CC(=O)Nc1ccc(F)cc1)C(=O)CN1C(=O)N[C@@](C)(c2ccc(Cl)cc2Cl)C1=O 12817694 XVQNHUPUIASETG-NRFANRHFSA-N 481.311 2.997 0 40 JFAB CSCC[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NCc1nc2ccccc2s1 12844665 ULQJCCAVCOGBBX-INIZCTEOSA-N 493.632 2.784 0 40 JFAB Cc1nn(CC(=O)Nc2ccc3c(c2)OCCCO3)c(C)c1S(=O)(=O)N(C)Cc1ccco1 12910936 JWQQZMCLTNWKTK-UHFFFAOYSA-N 474.539 2.714 0 40 JFAB C[C@@H]1CCC[C@H](NC(=O)CN2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)[C@@H]1C 13056471 MENMKRTZHATYND-MDZRGWNJSA-N 461.550 2.953 0 40 JFAB COc1ccc(-n2nnnc2SCC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 13148851 JYYZDJRAITYWNS-UHFFFAOYSA-N 473.580 2.821 0 40 JFAB CC(=O)N[C@H](Cc1cccc(F)c1)C(=O)NC1CCN(S(=O)(=O)c2cccc3ccccc23)CC1 13565726 LFIVTUVYFMLAPL-XMMPIXPASA-N 497.592 2.996 0 40 JFAB COc1ccc(CC[C@]2(C)NC(=O)N(CC(=O)c3ccc(CCCNC(C)=O)cc3)C2=O)cc1 14066830 GZPRGVGDQZMHMT-SANMLTNESA-N 465.550 2.890 0 40 JFAB COc1ccc(C(=O)Nc2ccc(I)cc2)cc1S(=O)(=O)N(C)C 14862770 ULZKBIHNPATWNQ-UHFFFAOYSA-N 460.293 2.802 0 40 JFAB O=C(NCCc1c[nH]c2ccccc12)[C@@H]1[C@H]2C=C[C@]3(CN(c4ccc5c(c4)OCO5)C(=O)[C@H]13)O2 15894154 TYISQZWULVEIOK-JGOFVUBGSA-N 457.486 2.542 0 40 JFAB biogenic CC1(C)[C@H](CC(=O)N[C@H](O)C(Cl)(Cl)Cl)C[C@@H]1C(=O)N[C@@H](O)C(Cl)(Cl)Cl 16577222 OGTLIIHRGUPOEW-ZRVLKLQWSA-N 479.015 2.648 0 40 JFAB O=C(CCc1nc(-c2ccc(Cl)cc2)no1)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 18151728 FBKCECODYMLIQV-UHFFFAOYSA-N 490.969 2.660 0 40 JFAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccccc2OC)cc1 22267952 VUMVACBVWAQXGQ-JOCHJYFZSA-N 454.548 2.910 0 40 JFAB CCCn1nc(C(=O)Nc2ccc(OC)c(NS(=O)(=O)c3ccc(F)cc3)c2)ccc1=O 23722949 GJXIWDGZZDPXPB-UHFFFAOYSA-N 460.487 2.854 0 40 JFAB O=C(CSc1nnc(-c2ccc(Br)cc2)o1)NN1C(=O)NC2(CCCCC2)C1=O 23845721 MZWSAURTMIAKQE-UHFFFAOYSA-N 480.344 2.877 0 40 JFAB O=C1C[C@H](C(F)(F)F)N(C(=O)CN2C(=O)N[C@@]3(CCOc4ccccc43)C2=O)c2ccccc2N1 32878838 JYZPOEARCAGVTK-VGOFRKELSA-N 488.422 2.523 0 40 JFAB CN(C)S(=O)(=O)c1ccc(-c2csc(NC(=O)CCNC(=O)Cc3ccccc3)n2)cc1 32915531 PWLRZIFNAGORMU-UHFFFAOYSA-N 472.592 2.748 0 40 JFAB COc1ccc(CCN2C[C@H](C(=O)OCC(=O)NCc3ccccc3Cl)CC2=O)cc1OC 32957332 XWZUNDWPOZZFTI-GOSISDBHSA-N 474.941 2.608 0 40 JFAB COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 32966593 YETWUYLIMXRTEK-AWEZNQCLSA-N 473.913 2.570 0 40 JFAB CCOc1ccc(NC(=O)CN(C)C(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)cc1OCC 32966713 RVJZNXDQDGAFMF-HNNXBMFYSA-N 453.495 2.566 0 40 JFAB COc1ccc(/C=C/C(=O)N[C@H](C)C(=O)N(Cc2nc3ccccc3c(=O)[nH]2)C[C@H]2CCCO2)cc1 32983187 ZJGPARQWAKBIFM-URYPGSOUSA-N 490.560 2.657 0 40 JFAB COCCn1c(SCc2nc(-c3ccc4c(c3)OCO4)no2)nc2cc3c(cc2c1=O)OCO3 33279725 XOLTVHKTPLAVSK-UHFFFAOYSA-N 482.474 2.843 0 40 JFAB COc1ccccc1NC(=O)CSc1nnc2n(CCC(=O)NC(C)C)c(=O)c3ccccc3n12 33292007 UUPXBMAKVCKTRY-UHFFFAOYSA-N 494.577 2.698 0 40 JFAB C#CCOc1ccc(Br)cc1/C=C1\NC(=O)N(Cc2ccc(C(=O)OC)o2)C1=O 35314796 RGRJYPMIICQABH-GDNBJRDFSA-N 459.252 2.934 0 40 JFAB CCCn1c(=O)c2sccc2n2c(CCC(=O)N3CCN(c4ccc(C(C)=O)cc4)CC3)nnc12 45895890 WTKYLXOVHHTXLZ-UHFFFAOYSA-N 492.605 3.000 0 40 JFAB CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc4c(c3)OCO4)cc2)s1 54360554 WLTNFHIKIVVRCB-UHFFFAOYSA-N 462.509 2.648 0 40 JFAB O=C(CCc1ccc2c(c1)OCO2)NC[C@H](NC(=O)CCc1ccc2c(c1)OCO2)C1CC1 58162136 BDIQTUBHSOWUFB-IBGZPJMESA-N 452.507 2.720 0 40 JFAB CCOC(=O)N1CCN(C(=O)CCn2ccn3nc(-c4ccc(C(C)C)cc4)cc3c2=O)CC1 67262364 SHOULWLGGVTPGX-UHFFFAOYSA-N 465.554 2.977 0 40 JFAB COc1cc2ncn(CC(=O)N3CCC(O)(c4ccc(Cl)cc4)CC3)c(=O)c2cc1OC 95475363 YWLHIFYKNUVVEJ-UHFFFAOYSA-N 457.914 2.577 0 40 JFAB Cc1ccc(CC(=O)N2CCN(C(=O)c3nnn4c3CO[C@@H](c3ccc(F)cc3)C4)CC2)cc1 97943501 PNOPAVGUCVELSQ-JOCHJYFZSA-N 463.513 2.524 0 40 JFAB CCOC(=O)C[C@]12C(=O)NCCN1[C@H](c1ccc(Cl)cc1)[C@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]12 107913820 WVCLOWQJSRKPPN-BOCITWAFSA-N 495.963 2.633 0 40 JFAB Cc1cc(NC(=O)[C@@H]2[C@H]3C(=O)N(CCC(C)C)[C@@H](C(=O)NC4CCCCC4)[C@@]34C=C[C@@]2(C)O4)no1 221998137 IPSHFRYOSMALDM-RHSJXQPDSA-N 484.597 2.957 0 40 JFAB CCCCNS(=O)(=O)c1ccc(OCC(=O)NCCSc2nc(-c3ccccc3)n[nH]2)cc1 222722146 XGNWYQAFSAYSSO-UHFFFAOYSA-N 489.623 2.837 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 222796908 RYJWPTUDRJDFRY-MRXNPFEDSA-N 482.002 2.586 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 222938430 SWBTWJJFTGYODZ-IBGZPJMESA-N 482.002 2.668 0 40 JFAB CC(C)c1ccc(N(CC(=O)NCc2cccc(CN3CCOCC3)c2)S(C)(=O)=O)cc1 224713866 XMRFOSKFYPKPMQ-UHFFFAOYSA-N 459.612 2.725 0 40 JFAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 225382714 FNWNSVCUZQQIPO-BHIFYINESA-N 469.582 2.670 0 40 JFAB CC[C@H](C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1ccc(OC)cc1)S(C)(=O)=O 260912633 BGGWRFVMCIKZDX-FOIQADDNSA-N 468.597 2.521 0 40 JFAB COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2cc(OC)c(Cl)cc2OC)c(Cl)c1 408635565 DXZIJKVVAZPMET-UHFFFAOYSA-N 493.365 2.953 0 40 JFAB COc1ccc(C(=O)NCCNC(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2)cc1 515963973 IAQOUDTZBIVCMA-UHFFFAOYSA-N 471.510 2.795 0 40 JFAB Nc1nc(C(=O)N2CCC3(CCCCOCCNC(=O)c4ccccc4OC3)CC2)cs1 643571732 SAJSKDUKTWFCHN-UHFFFAOYSA-N 458.584 2.957 0 40 JFAB CN1CCN(C(=O)C[C@@]2(COc3cccc(Cl)c3)CN(C(=O)c3cccc(F)c3)CCO2)CC1 2037905360 OBZXXHWDDZBDRL-VWLOTQADSA-N 489.975 2.933 0 40 JFAB Cc1cc(OCC(=O)N[C@@H](Cc2c[nH]c3ccc(O)cc23)C(=O)O)c2c3c(c(=O)oc2c1)CCC3 2129751 AKDWXAJKKWRWDC-FQEVSTJZSA-N 476.485 2.968 0 40 JFAB biogenic Cc1ccc(S(=O)(=O)N2CCN([C@@H]3CC(=O)N(c4c(C)cccc4C)C3=O)CC2)c(C)c1 2620474 QBNOWVRTHLKEPJ-HXUWFJFHSA-N 455.580 2.559 0 40 JFAB CNS(=O)(=O)c1cccc(C(=O)OCC(=O)c2cc(C)n(C[C@H]3COc4ccccc4O3)c2C)c1 2644321 HDKRBDAFRQRSIX-IBGZPJMESA-N 498.557 2.893 0 40 JFAB COc1ccccc1N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NC(=O)NC(C)C)c1 3341122 KHCJNHFVNQMREX-UHFFFAOYSA-N 497.957 2.565 0 40 JFAB CN(C)C(=O)c1ccc(NC(=O)COC(=O)c2ccccc2I)cc1 3391581 GZEZSHSUWPIIMZ-UHFFFAOYSA-N 452.248 2.789 0 40 JFAB C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)C1=O 3446475 SYEYZPXLOVIQAX-SANMLTNESA-N 499.552 2.976 0 40 JFAB CCC[C@@H](C(=O)NCCC(C)C)N(Cc1cccs1)C(=O)c1snc(C(N)=O)c1N 6501160 FIYAGCVTJXQREQ-AWEZNQCLSA-N 451.618 2.859 0 40 JFAB O=C(COC(=O)c1cccnc1SCC(=O)Nc1ccccc1OC(F)F)NC[C@H]1CCCO1 8824750 OVNGUHFGYLDKMD-CQSZACIVSA-N 495.504 2.866 0 40 JFAB Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)[nH]n2)c(O)c1C 8845596 KFZDOLBWOBFWRN-UHFFFAOYSA-N 456.524 2.672 0 40 JFAB CC(C)C[C@H](N)C(=O)N1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccccc2F)CC1 8918283 OOWPUWVGGBAGPD-DQEYMECFSA-N 496.627 2.781 0 40 JFAB biogenic Cc1cccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)c3ccc(Br)cc3)CC2=O)c1 8927574 XNAQNUYEKFPSDS-INIZCTEOSA-N 459.296 2.677 0 40 JFAB C[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)Nc2cccc(Br)c2)C1=O 9126094 LRJWXWYXLOPFGL-HXUWFJFHSA-N 460.284 2.626 0 40 JFAB Cn1cnnc1SCC(=O)Nc1ccc(C(=O)NCc2ccc(N3CCCC3=O)cc2)cc1 9498297 SPKOJCIPOIZETM-UHFFFAOYSA-N 464.551 2.603 0 40 JFAB NS(=O)(=O)c1ccc(O)c(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)c1 9544551 OTTXZSQBZITTOG-UHFFFAOYSA-N 487.987 2.510 0 40 JFAB COCCOC(=O)c1c(NC(=O)COC(=O)c2ccc3ccccc3c2)sc(C(N)=O)c1C 9644277 INJMMFOZIWGMLM-UHFFFAOYSA-N 470.503 2.907 0 40 JFAB COc1cccc(-n2c(C)c(C)n3c4c(=O)n(CC(=O)OCc5ccccc5)c(=O)n(C)c4nc23)c1 9829476 DTQGKWHUQHCMBV-UHFFFAOYSA-N 487.516 2.507 0 40 JFAB CCn1c(=O)c2cc(Br)ccc2n(CC(=O)Nc2ccc(OC)c(OC)c2)c1=O 9935478 WSVLTYDPNGGUSW-UHFFFAOYSA-N 462.300 2.602 0 40 JFAB COc1ccc([C@H](CNC(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2)N2CCC(C)CC2)cc1 11998625 RSQOTEPCZCPEOJ-QHCPKHFHSA-N 485.606 2.965 0 40 JFAB CC(=O)c1ccc(N2CCN(CN3C(=O)C(=O)N(C45CC6CC(CC(C6)C4)C5)C3=O)CC2)cc1 12555434 DQQUWKDJNPCYGX-UHFFFAOYSA-N 464.566 2.728 0 40 JFAB CC1CCN(c2ccc(NC(=O)CNS(=O)(=O)c3ccc(N4CCCC4=O)cc3)cc2)CC1 12557748 BNRWMWHBZSBCSQ-UHFFFAOYSA-N 470.595 2.967 0 40 JFAB O=C(NC1CCCC1)C(=O)N(Cc1ccco1)[C@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1 12640857 PZZPLVXZBLGQCZ-UNMCSNQZSA-N 453.539 2.704 0 40 JFAB O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)N[C@H](Cc1ccccc1)c1ccccc1 12801875 IFWBASDZTRRKAH-HSZRJFAPSA-N 465.575 2.733 0 40 JFAB O=C(CSc1ncnc2c1cnn2-c1ccccc1)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 13120211 YIQKEKCEVKSLOR-SFHVURJKSA-N 471.608 2.866 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cccc(S(=O)(=O)N(C)C)c1 13149622 JFTQWZGQUBNEDX-UHFFFAOYSA-N 495.623 2.763 0 40 JFAB O=C(CSc1nnnn1-c1cccc(Cl)c1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 13399837 YASVCONRABCBFN-KRWDZBQOSA-N 456.915 2.701 0 40 JFAB COc1cc([C@H](c2nnnn2C(C)(C)C)N2CCN(C(=O)c3ccco3)CC2)cc(OC)c1OC 13504040 YIMKDQKJAJOIHM-HXUWFJFHSA-N 484.557 2.594 0 40 JFAB CCn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCC(=O)Nc1nnc(C(C)C)s1 13956760 YYPPBJAYZPGHQJ-UHFFFAOYSA-N 489.583 2.662 0 40 JFAB CCn1c(-c2ccncc2)nn(CN2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c1=S 14201249 ATILDOOZLVEMNQ-UHFFFAOYSA-N 462.576 2.599 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)NC[C@H](c2cccs2)N2CCCC2)CC1 14246840 HFKFBETZZAFABV-GOSISDBHSA-N 466.629 2.707 0 40 JFAB Cc1c(-c2ccccc2)sc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)c1C(=O)N1CCOCC1 14389568 QYEOVDYQGMWFHX-UHFFFAOYSA-N 496.589 2.999 0 40 JFAB COCCn1c(N)c(N(Cc2ccccc2)C(=O)CCCc2c[nH]c3ccccc23)c(=O)[nH]c1=O 14506936 DKNHWCZCTNOUEM-UHFFFAOYSA-N 475.549 2.803 0 40 JFAB COC(=O)c1cc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)cc(C(=O)OC)c1 15012790 PQCMEOVEXRBGJZ-UHFFFAOYSA-N 480.926 2.950 0 40 JFAB O=C(NCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1sc2ccccc2c1Cl 17053083 XYWRTZGESFPHKD-UHFFFAOYSA-N 477.995 2.818 0 40 JFAB O=C(NC[C@H]1CCCO1)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1 19868902 VRKKQTCNIYWXFP-DLBZAZTESA-N 477.608 2.696 0 40 JFAB CCN(CC(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1)S(=O)(=O)c1ccc(OC)c(Cl)c1 19930344 ZPWRVGOYRVAYKL-UHFFFAOYSA-N 498.941 2.571 0 40 JFAB CCN(CC(=O)N[C@@H](C)c1ccc(OC)c(OC)c1)S(=O)(=O)c1cc(F)ccc1OC 20015994 XNXSKDVUJNWBIO-AWEZNQCLSA-N 454.520 2.740 0 40 JFAB COc1ccc(C(=O)N[C@@H](C)c2ccc(SC)cc2)cc1S(=O)(=O)N1CCOCC1 20025004 IIXVADQPGMOLRP-HNNXBMFYSA-N 450.582 2.929 0 40 JFAB COc1cccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCN2CCOCC2)c1OC 20308915 GWSRAJRKAWEDHV-JOCHJYFZSA-N 464.518 2.996 0 40 JFAB Cc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1NS(C)(=O)=O 22529082 FKSGIIWGSUFRNF-UHFFFAOYSA-N 460.537 2.815 0 40 JFAB CCOC(=O)c1sc2[nH]c([C@@H](C)N3CCN(Cc4nc(C(C)C)no4)CC3)nc(=O)c2c1C 23185815 WWNXQPRVYQBULS-CQSZACIVSA-N 474.587 2.855 0 40 JFAB O=C(N[C@H](c1ccc2c(c1)CCCC2)c1cccs1)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 24277550 SUXKDPJTNKYENN-WMZHIEFXSA-N 485.631 2.998 0 40 JFAB CN(Cc1cnn(Cc2ccccc2)c1)C(=O)c1cc(S(N)(=O)=O)ccc1Br 24395576 AMMZEORAMQOTKF-UHFFFAOYSA-N 463.357 2.614 0 40 JFAB C[C@@]1(c2cccc(Br)c2)NC(=O)N(CC(=O)c2c[nH]c(C(=O)N3CCCC3)c2)C1=O 27434231 YGGXVNDPYBXSIF-NRFANRHFSA-N 473.327 2.663 0 40 JFAB COc1ccc(/C=C/C(=O)N[C@H](C)C(=O)N2CCCN(Cc3ccc(OC)cc3)CC2)cc1 28775267 KKFDCBJNKIUOSF-CBHXRGPZSA-N 451.567 2.956 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)COc3ccc(Cl)cc3C)CC2)c(C)c1 32859658 LBUKGKZJCYKMKR-UHFFFAOYSA-N 494.997 2.720 0 40 JFAB CCCOc1c(Br)cc(C(=O)N2CCN(c3ccc(C(N)=O)cn3)CC2)cc1OC 32916658 CGSJLDMVCAVAAO-UHFFFAOYSA-N 477.359 2.703 0 40 JFAB Cn1ccnc1SCC(=O)Nc1ccc2nc(SCC(=O)N3CCOCC3)sc2c1 33870991 BAWCSKDYSDBKRH-UHFFFAOYSA-N 463.610 2.712 0 40 JFAB O=C(NCC(=O)N1CCN(CC(=O)N2CCCCCC2)CC1)c1ccc(-c2ccccc2)cc1 35338748 ZZOZCAMCVPAOPQ-UHFFFAOYSA-N 462.594 2.630 0 40 JFAB O=C(Cn1nc(-c2ccco2)c2sc(N3CCOCC3)nc2c1=O)NCc1ccccc1Cl 36685869 VWWWUOHUFBZTJY-UHFFFAOYSA-N 485.953 2.919 0 40 JFAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1CCN(c2ccc(O)cc2)CC1 57363967 SYQREZFGEDUGSM-UHFFFAOYSA-N 484.597 2.787 0 40 JFAB CCOc1ccccc1-n1ccn(CC(=O)Nc2cc(Cl)c(OC)cc2OC)c(=O)c1=O 67256661 CDIWUAYLCNCQJD-UHFFFAOYSA-N 459.886 2.707 0 40 JFAB CCOC(=O)[C@@H]1CCCN(C(=O)Cn2c(=O)cc(-c3nc(-c4ccncc4)no3)c3ccccc32)C1 67318190 UEAOOVNMODAVSJ-GOSISDBHSA-N 487.516 2.915 0 40 JFAB O=C(N[C@H](Cc1ccccc1)C(=O)N1CCCC1)c1cccc(S(=O)(=O)NC2CCCC2)c1 69982164 COYPQFNAXWDQKH-HSZRJFAPSA-N 469.607 2.871 0 40 JFAB O=C(CN1CCN([C@@H](C(=O)N2CCOCC2)c2ccccc2)CC1)Nc1ccccc1C(F)(F)F 84519423 XJNIFGJDYSWINP-HSZRJFAPSA-N 490.526 2.862 0 40 JFAB CC[C@@H](NC(=O)CN(C)S(=O)(=O)c1ccc(OC)c(OC)c1)c1ccc(OC)c(OC)c1 222625350 NXWHKDHZOUVJRT-QGZVFWFLSA-N 466.556 2.609 0 40 JFAB COc1ccc(S(=O)(=O)Nc2ccc(Cc3ccncc3)cc2)cc1C(=O)N1CCOCC1 224035252 FCALYJYBLJMAQJ-UHFFFAOYSA-N 467.547 2.954 0 40 JFAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 224661739 QDAZMDYXGCEFNV-GOSISDBHSA-N 483.590 2.697 0 40 JFAB Cc1cc(NC(=O)[C@@H]2[C@H]3C(=O)N(Cc4ccccc4F)[C@@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@@]2(C)O4)no1 227144170 UGZBXOLTQWMBEM-XXHGSRLLSA-N 496.539 2.716 0 40 JFAB COC(=O)[C@@H]1[C@H]2C(Cl)=C[C@@]3([C@@H]1C(=O)OC)[C@H]1Cc4ccc(OC)c5c4[C@@]3(CCN1C)[C@@]2(C)O5 253505592 XZOGQYPZQYHJLG-WMHFJMCUSA-N 473.953 2.675 0 40 JFAB biogenic,in-vitro O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2Cl)C1)Nc1cccc(Cl)c1 408653132 IDWFDUNAZHHDBN-GFCCVEGCSA-N 450.278 2.669 0 40 JFAB O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2)C1)Nc1ccc(Br)cc1Cl 408663593 YTBAFYQCGZKGBG-ZDUSSCGKSA-N 494.729 2.778 0 40 JFAB COC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)c2)cc1 408665411 ROHAUBMMCRFVLC-WOJBJXKFSA-N 464.474 2.948 0 40 JFAB CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cccc(F)c4)c(=O)n32)cc1OCC 408942247 XAXJCGGTLWCHMG-ZAAFRKLLSA-N 482.533 2.955 0 40 JFAB O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)NC[C@@H]1CCCO1 408988862 RVEFQBAQLZBSQF-IBGZPJMESA-N 481.412 2.978 0 40 JFAB COC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3Cl)n2C)cc1 409349596 QYPWMFUFFXAFRU-UHFFFAOYSA-N 473.942 2.916 0 40 JFAB O=C(NCc1ccccc1CS(=O)(=O)N1CCOCC1)N1CCO[C@H](c2ccccc2Cl)C1 508151110 YVXYDNSPAVHTFM-QFIPXVFZSA-N 494.013 2.785 0 40 JFAB Cc1ccc(OCC(=O)N2CCN(C(=O)Nc3ccc(S(=O)(=O)N(C)C4CC4)cc3)CC2)cc1 509864243 LOWMVXFFNXSKGJ-UHFFFAOYSA-N 486.594 2.533 0 40 JFAB Cc1nc2ccccn2c1CN1CCO[C@@]2(CO[C@H](C(=O)NCc3ccc(F)cc3F)C2)C1 2056226434 RJCMYHWWBASCCK-XUZZJYLKSA-N 456.493 2.597 0 40 JFAB O=C(NCCc1ccccc1)C1CCN(C(=O)[C@@H](C(=O)c2ccccc2)n2ccccc2=O)CC1 819445 WTRAYEXLGQPBJV-RUZDIDTESA-N 471.557 2.870 0 40 JFAB CCc1nnc(NC(=O)[C@@H](NC(=O)c2cccc(S(=O)(=O)N(CC)CC)c2)C(C)C)s1 3292971 AYIGFKLJMBDDIX-KRWDZBQOSA-N 467.617 2.524 0 40 JFAB Cc1ccc(C)c(N2CCN(S(=O)(=O)c3cccc(S(=O)(=O)N4CCCC4)c3)CC2)c1 4093111 XGZCETJJNRDHMZ-UHFFFAOYSA-N 463.625 2.599 0 40 JFAB Cc1cccc(-c2nnc(SCC(=O)NCCN3C(=O)CSC3=O)n2Cc2ccco2)c1 8825050 MTHJEHJPCGNGSR-UHFFFAOYSA-N 471.564 2.799 0 40 JFAB O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1cccnc1)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 9061175 AVOVAANCQDQLHX-URXFXBBRSA-N 492.601 2.849 0 40 JFAB CCN(C(=O)COC(=O)c1cc(-c2cccs2)nn1-c1ccccc1)[C@H]1CCS(=O)(=O)C1 9254569 FHBYBZKBYULEHF-KRWDZBQOSA-N 473.576 2.793 0 40 JFAB COC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC(C)=O)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 9334985 HWZSKXZCFZSWIH-PRWBYUBPSA-N 482.945 2.987 0 40 JFAB CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)Nc4ccc(C(C)=O)cc4)CC3)nc21 9434014 BUBGBUZMNZTLPG-UHFFFAOYSA-N 497.552 2.975 0 40 JFAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)NCc3ccco3)c2)C1=O 9669720 UPZQIAHCWSPFFJ-DEOSSOPVSA-N 496.545 2.554 0 40 JFAB COC(=O)Cn1c(=O)c2c(nc3n(-c4ccc(Oc5ccccc5)cc4)c(C)c(C)n23)n(C)c1=O 9829514 LKGZZYUWUFKXJM-UHFFFAOYSA-N 473.489 2.721 0 40 JFAB COc1ccc(CNC(=O)[C@H](C)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2C)cc1 12472526 BKMKHRYFERGZEE-HNNXBMFYSA-N 481.578 2.801 0 40 JFAB CCn1c(CCC(=O)NCCSCc2cccs2)nc2cc(S(N)(=O)=O)ccc21 12559914 RIQRPRCZLYJSAJ-UHFFFAOYSA-N 452.627 2.747 0 40 JFAB COc1ccc(/C=C/C(=O)N2CCc3sccc3[C@H]2C)cc1S(=O)(=O)N1CCOCC1 12592483 IRMQZKNCSXWAGO-MQDFFIGUSA-N 462.593 2.937 0 40 JFAB O=C(COc1ncnc2sc3c(c12)CCCC3)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 12660051 ONDMWGLQRHSZQF-UHFFFAOYSA-N 488.591 2.609 0 40 JFAB Cc1c(C)c(C)c(S(=O)(=O)N2CCN([C@H](C)C(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)CC2)c(C)c1C 12813203 SBTUSLFZWGYFDB-LJQANCHMSA-N 499.637 2.732 0 40 JFAB O=c1[nH]c(CN2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)nc2ccc(Cl)cc12 12983631 MOULNTMGVUOHLE-UHFFFAOYSA-N 471.341 2.876 0 40 JFAB CCOC(=O)N1CCN(C(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)CC1 13056483 AXFLTIPEXLUENM-UHFFFAOYSA-N 455.540 2.979 0 40 JFAB CC[C@]1(c2ccc(C)cc2)NC(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)C1=O 13113353 LNNRPLDIYNLRET-RUZDIDTESA-N 498.605 2.965 0 40 JFAB Cc1occc1-c1nnc(SCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)o1 13164520 DHMZGFLBLIXXQM-UHFFFAOYSA-N 488.591 2.752 0 40 JFAB COc1cc(-c2nc3c(s2)CN(C(=S)NCCCN2CCOCC2)CC3)cc(OC)c1OC 13691544 ATQJXRMIYZMAKL-UHFFFAOYSA-N 492.667 2.791 0 40 JFAB O=C(NCCC(=O)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1)c1ccc(Cl)cc1 14117279 KCFPAESAAGWNLF-UHFFFAOYSA-N 470.378 2.646 0 40 JFAB CN(C)[C@H](CNC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)Cc1ccccc1 14197504 HUNIXQPWHFYJPY-SFHVURJKSA-N 475.519 2.649 0 40 JFAB COc1ccc(OC)c([C@H]2CCCN2Cn2nc([C@@H]3CCS(=O)(=O)C3)n(C)c2=S)c1 14234148 UXMIACPFWWMBOE-RHSMWYFYSA-N 452.602 2.665 0 40 JFAB Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)O[C@H](C)C(=O)NC(=O)NC(C)C)cc3C2=O)c1 16828951 MVQZBYSZOYYYGX-OAHLLOKOSA-N 451.479 2.884 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(OC(F)(F)F)cc1 18114904 AKTNKXFFDGBJGX-UHFFFAOYSA-N 460.430 2.867 0 40 JFAB COC(=O)[C@@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@H]1c1ccccc1 19818085 MVKGETZSXXGFTD-OALUTQOASA-N 460.456 2.844 0 40 JFAB Cc1ccc(N2C[C@H](C(=O)N3CCC(C(=O)N4CCN(Cc5ccccc5)CC4)CC3)CC2=O)cc1 19943579 MDLBJTRAGVRIJB-RUZDIDTESA-N 488.632 2.931 0 40 JFAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccccc2)cc1OC 20005145 FUDFRVJGIBGAGN-OAQYLSRUSA-N 454.548 2.910 0 40 JFAB CCOC(=O)C1=C(COC(=O)C2CCN(C(=O)C(C)(C)C)CC2)NC(=O)N[C@H]1c1ccc(C)o1 23014810 KXVRHIKJMYHMAO-IBGZPJMESA-N 475.542 2.587 0 40 JFAB Cc1ccc(-c2noc([C@H](C)N3CCN(C(=O)CCCN4C(=O)NC5(CCCC5)C4=O)CC3)n2)cc1 24873511 PBCUWERRGDCSCK-IBGZPJMESA-N 494.596 2.895 0 40 JFAB CCN(CC(=O)Nc1c(F)cccc1F)C(=O)[C@@H]1CC(=O)N(CCc2ccc(OC)c(OC)c2)C1 31348039 XRWKLPOQKFNNBK-QGZVFWFLSA-N 489.519 2.860 0 40 JFAB CC[C@](C)(CNC(=O)c1cc(NC(=O)c2cc(OC)cc(OC)c2)ccc1O)N1CCOCC1 31923244 SNXAVWBVKLGQIJ-RUZDIDTESA-N 471.554 2.892 0 40 JFAB C[C@H](c1nc2ccccc2s1)N1CCN(C(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)CC1 32211173 BTBHBCPOCQZGQR-QGZVFWFLSA-N 487.651 2.938 0 40 JFAB O=C(Cn1nc(-c2ccc(F)cc2)c2sc(N3CCOCC3)nc2c1=O)NC1CCCC1 36685837 HFXSVRRJPJCYIH-UHFFFAOYSA-N 457.531 2.555 0 40 JFAB COc1ccccc1NC(=O)Cn1cnc2c(nnn2Cc2cccc(C(F)(F)F)c2)c1=O 40477140 UNYOJEDCNJYUIL-UHFFFAOYSA-N 458.400 2.702 0 40 JFAB O=C(Nc1ccc(Br)cn1)[C@H]1CCCN(C(=O)c2cccc(N3CCNC3=O)c2)C1 71818931 IDSKEDUVIGCEIK-HNNXBMFYSA-N 472.343 2.865 0 40 JFAB CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)CC)[C@@H](c3cccc(OC)c3)C2)cc1 79112394 WQXGFFHRWCQVCA-HXUWFJFHSA-N 451.570 2.958 0 40 JFAB COc1ccc(CN2CCN(CN3N=C(c4ccccc4)CCC3=O)CC2)c(OC)c1OC 79489495 CXXCFBCWNZKSMA-UHFFFAOYSA-N 452.555 2.814 0 40 JFAB COc1ccc(F)cc1S(=O)(=O)N1CCN(c2ccc(-c3noc(C4CC4)n3)cn2)CC1 90558887 QEDOHWYXWWYGEF-UHFFFAOYSA-N 459.503 2.668 0 40 JFAB COc1ccc(CCN2C(=O)N[C@@H](CCC(=O)N3CCO[C@@H](c4ccccc4)C3)C2=O)cc1 96232710 KWQLWPPJKKVXLJ-FCHUYYIVSA-N 451.523 2.538 0 40 JFAB O=C(c1ccccc1)N1CCN(C(=O)c2nnn3c2CO[C@@H](c2ccc(Cl)cc2)C3)CC1 97137503 AEIZGJMNAXWBJA-HXUWFJFHSA-N 451.914 2.801 0 40 JFAB O=C(O)CNC(=O)c1ccccc1S[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O 100879396 YNHGFIDHKYUQGY-HNNXBMFYSA-N 463.309 2.688 0 40 JFAB C[C@@H](C(=O)NCc1ccccc1CN1CCCC1=O)N(c1ccc(F)c(F)c1)S(C)(=O)=O 222953594 QLEATIFVOOSBNY-HNNXBMFYSA-N 465.522 2.558 0 40 JFAB C[C@H](NC(=O)c1ccc(CS(=O)(=O)N2CCCC2)cc1)c1ccc(S(C)(=O)=O)cc1 223876755 KLNKATASUOXKNV-INIZCTEOSA-N 450.582 2.507 0 40 JFAB CN(CC(=O)N1CCS/C1=C/c1nc2ccccc2n1C)S(=O)(=O)c1ccc(F)cc1 225235657 DNMWSGVVRHDKGY-FYJGNVAPSA-N 460.556 2.907 0 40 JFAB COc1ccc(CCN2CC(=O)N(c3ccc(Br)cc3)[C@H]3CS(=O)(=O)C[C@H]32)cc1 230076744 SSTCSROMOXGRFQ-UXHICEINSA-N 479.396 2.515 0 40 JFAB CC(C)CN1CC(=O)N2CC[C@@H](CC(=O)N3CCOCC3)[C@@H](/C=C\COc3ccccc3C1)C2 253408710 YRKBTSYYXFSRMY-PXPXVXOKSA-N 469.626 2.807 0 40 JFAB COc1cccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 260737252 LQXWFIGJTZMENU-QGZVFWFLSA-N 479.574 2.542 0 40 JFAB CCOc1ccc(C(=O)NCCc2ccc(OC)c(OC)c2)cc1S(=O)(=O)NC(C)C 408700706 KPQDRGYXGFHMLB-UHFFFAOYSA-N 450.557 2.762 0 40 JFAB COc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCCC3)C3CCCCC3)n2)cc1OC 903601 VFNXOUUDCOSSON-UHFFFAOYSA-N 484.601 2.968 0 40 JFAB Cc1ccc(-c2coc3cc4oc(=O)c(CC(=O)NCC(=O)NCC(=O)O)c(C)c4cc23)cc1 2130695 UQTNAXGTKXAHTN-UHFFFAOYSA-N 462.458 2.683 0 40 JFAB biogenic COc1ccc(CCNC(=O)CCCn2c(=S)[nH]c3cc4c(cc3c2=O)OCO4)cc1OC 2975241 GKIYKZSKUMGCEE-UHFFFAOYSA-N 471.535 2.944 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nnc3[nH]c4ccccc4n23)cc1 3321683 GDONRGXNPVFJNT-UHFFFAOYSA-N 458.569 2.972 0 40 JFAB COc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NC(C)(C)C)c1ccc(O)cc1 6074989 LPPAMEDRZNTHQT-IBGZPJMESA-N 497.577 2.841 0 40 JFAB CCC[C@H](C(=O)NC(C)(C)C)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(OCC)cc1 6501314 DJWLHUDQQVTXOB-OAHLLOKOSA-N 461.588 2.953 0 40 JFAB COc1ccc(N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)Nc4nccc(C)n4)cc3)CC2=O)cc1 9191153 VJDROSJVSCPEGJ-INIZCTEOSA-N 481.534 2.586 0 40 JFAB O=C(CCN1C(=O)CSc2ccccc21)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 9256311 ZLVGBPGHMGUFOQ-UHFFFAOYSA-N 485.631 2.537 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C(=O)N3CCCCCC3)C(C)C)CC2)cc1 9410034 GSYADNJTVCQDFX-QFIPXVFZSA-N 479.643 2.639 0 40 JFAB C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)NCc1ccccc1Cl 9410440 QPAHJIPMIQXPOX-INIZCTEOSA-N 463.987 2.562 0 40 JFAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)NC12CC3CC(CC(C3)C1)C2 9544768 GHQBAZXOWNTXQQ-JHJJEEEUSA-N 496.029 2.846 0 40 JFAB C[C@H](OC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)C(=O)Nc1ccc(N2CCOCC2)cc1 9553260 RKZHPTSUAGLEMI-AWEZNQCLSA-N 468.478 2.704 0 40 JFAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)OCN1C(=O)c2ccccc2C1=O 9670531 QPJQKVRFNKSIMP-UHFFFAOYSA-N 492.509 2.857 0 40 JFAB COc1ccc(CCn2c(SCC(=O)Nc3cc(C)n[nH]3)nc3ncccc3c2=O)cc1OC 9830371 UXNMHFWCSJUJPI-UHFFFAOYSA-N 480.550 2.814 0 40 JFAB CCCCCn1nc(C(=O)OCc2nnc3n(C)c(=O)c4ccccc4n23)c2ccccc2c1=O 9958860 CFFWCPZDYPRDLJ-UHFFFAOYSA-N 472.505 2.838 0 40 JFAB O=C(CCc1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 10744224 QZPRHHISQNIYAY-UHFFFAOYSA-N 456.973 2.638 0 40 JFAB O=C(CSc1nnc2ccc3ccccc3n12)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 11907672 HFCAWFDPSCFVFV-UHFFFAOYSA-N 483.575 2.634 0 40 JFAB C[C@]1(c2ccccc2Br)NC(=O)N(CC(=O)Nc2ccc(N3CCOCC3)cc2)C1=O 12607179 XUJCYAYKNUZWSA-JOCHJYFZSA-N 487.354 2.691 0 40 JFAB CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCC(=O)NC(C)(C)C)c1 12766494 RUUJRXIVBFORTA-UHFFFAOYSA-N 455.939 2.949 0 40 JFAB Cn1c(N)c(N2CCCCC2)c(=O)n(CC(=O)Nc2ccccc2Sc2ccccc2)c1=O 12780783 PESDCMULKKTADL-UHFFFAOYSA-N 465.579 2.909 0 40 JFAB COc1ccc(CCNC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1OC 12807033 ZYEBLUYYURHIMI-UHFFFAOYSA-N 467.975 2.616 0 40 JFAB O=c1c2ccccc2cnn1CN1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1 12913435 JIHMJWWOONFKQB-UHFFFAOYSA-N 453.351 2.667 0 40 JFAB C[C@@H](Oc1ccc(Br)cc1)C(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 12924493 PFIWRPASMDMTJQ-MRXNPFEDSA-N 467.385 2.891 0 40 JFAB Cc1nn(C)c(C)c1CCC(=O)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 12989131 JNUKHVYPBAYQJN-UHFFFAOYSA-N 458.506 2.521 0 40 JFAB Cc1ccc([C@]2(C)NC(=O)N(CN3CCN(S(=O)(=O)c4ccc(C(C)C)cc4)CC3)C2=O)cc1 13097721 KLNNUJJIYRUJIX-VWLOTQADSA-N 484.622 2.849 0 40 JFAB CCOC(=O)c1cc(NC(=O)COC(=O)C[C@H](NC(C)=O)c2ccccc2)cc(C(=O)OCC)c1 13133672 LSUZMLKTUCIPFD-NRFANRHFSA-N 484.505 2.789 0 40 JFAB COc1ccccc1-n1cnnc1SCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 13394954 RAQHXYIFDNQMLZ-QGZVFWFLSA-N 451.508 2.661 0 40 JFAB COc1cccc([C@@H](c2nnnn2C[C@H]2CCCO2)N2CCN(c3ccccc3F)CC2)c1OC 13504549 WXKGIQNVMBORCM-JPYJTQIMSA-N 482.560 2.920 0 40 JFAB O=C(c1ccccc1)N1CCN(C(=O)c2cccc(S(=O)(=O)NCc3cccs3)c2)CC1 14083694 WHVGALAFCYXKOA-UHFFFAOYSA-N 469.588 2.825 0 40 JFAB O=C1Nc2ccccc2S[C@H]1CC(=O)N1CCC(NS(=O)(=O)c2cccs2)CC1 14253133 HVJBXGIUCCPGQO-INIZCTEOSA-N 451.595 2.521 0 40 JFAB CSCC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 15545205 UUVILUAXFXIQTB-HNNXBMFYSA-N 454.961 2.548 0 40 JFAB O=C(COc1ccc(Cl)cc1S(=O)(=O)N1CCCC1)N1CCN(c2ccccc2F)CC1 19935415 UXUYSVSYENVLFL-UHFFFAOYSA-N 481.977 2.991 0 40 JFAB COc1ccc([C@H](C)NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)cc1 20023145 QIUFCIYCKRHNHL-HNNXBMFYSA-N 468.959 2.626 0 40 JFAB COC(=O)c1ccsc1NC(=O)c1ccsc1NC(=O)[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)O 20220962 NLCOBXVNIUNOCV-RNJOBUHISA-N 450.494 2.665 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@@H](C)Sc1ccc(OC)c(OC)c1 20457371 IPKVQMZWFHWVCQ-OAHLLOKOSA-N 496.607 2.853 0 40 JFAB CCOc1nn(CC)cc1C(=O)Nc1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)s1 21011470 CPBFXYWJRAPQGF-UHFFFAOYSA-N 490.567 2.908 0 40 JFAB CCOC(=O)C1=C(CN2CCc3cc(OC)c(OC)cc3C2)NC(=O)N[C@H]1c1ccccc1 30673187 WDWDUJYEIJTTOB-QHCPKHFHSA-N 451.523 2.933 0 40 JFAB CO[C@@]12C[C@@H]3[C@H]([C@H](C)C1=CC(=O)O2)[C@@H](O)[C@@H](OC(C)=O)[C@H]1C(C)(C)[C@@H](OC(C)=O)CC[C@@]31C 35465166 MIFAMIONJNEQDA-KLHNTJOHSA-N 464.555 2.765 0 40 JFAB biogenic,in-vitro COc1ccc(Cl)cc1NC(=O)[C@@H]1C[C@H](CC(N)=O)N[C@]12C(=O)Nc1c(C)cc(Cl)cc12 35828191 BRWUYCPEJAIJGQ-OXDBHQQFSA-N 477.348 2.950 0 40 JFAB COc1ccc2c(c1)c([C@H](C(=O)O)N1CCN(Cc3ccc4c(c3)OCO4)CC1)cn2CCC(=O)O 36358959 OLKFOBNYBHUOBB-RUZDIDTESA-N 495.532 2.797 0 40 JFAB COC(=O)c1ccc(NC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccc(F)c(F)c2)cc1 51316793 AWFXXCLKINEUTE-UHFFFAOYSA-N 471.445 2.904 0 40 JFAB CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCC(O)CC3)cc2c1 57589523 RZNRCCHQSAJXOA-QHCPKHFHSA-N 462.529 2.811 0 40 JFAB CCN1CCN(c2ccc(F)cc2[C@@H](C)NC(=O)CN2C(=O)[C@H](C)Oc3ccccc32)CC1 58147939 BOTJNBRFKWKVOT-MSOLQXFVSA-N 454.546 2.959 0 40 JFAB O=C(CN1CCN(c2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)CC1)N1CCCCCC1 62728331 LVANZGCWHGOCPQ-UHFFFAOYSA-N 498.937 2.824 0 40 JFAB CCn1nc(C)c2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2CC(=O)Nc1ccc(OC)cc1OC 64817661 QHHJRBVXRNHTND-UHFFFAOYSA-N 495.511 2.531 0 40 JFAB CCc1ccc([C@H]2NC(=O)NC(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)=C2C(=O)OC)cc1 67689658 CJCWJTVLDRNWAF-RUZDIDTESA-N 492.576 2.577 0 40 JFAB COc1ccc(CCNC(=O)CN2C(=O)C[C@](C)(c3ccc(Br)cc3)C2=O)cc1 72313426 BRIFGHPXOTVSAP-JOCHJYFZSA-N 459.340 2.833 0 40 JFAB Cc1ccc(CNC(=O)Cn2c(=O)n(CC(=O)NC3CCCC3)c(=O)c3oc4ccccc4c32)cc1 72332021 MPBPQZJTRJZRNX-UHFFFAOYSA-N 488.544 2.593 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O 223786875 CSSBRHQHOQWFKC-QGZVFWFLSA-N 479.574 2.544 0 40 JFAB COc1ccc(OCCNC(=O)[C@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)cc1 224231075 RPJJEHLIMNDNQP-XMMPIXPASA-N 482.558 2.988 0 40 JFAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 224575331 YJLKUGFZFWQOGW-NRFANRHFSA-N 485.606 2.719 0 40 JFAB CCS(=O)(=O)N1C[C@@H](C(=O)NCc2cccc(CN3CCCCC3)c2)Oc2ccccc21 224674166 PXLFACVDDMBGOQ-QHCPKHFHSA-N 457.596 2.906 0 40 JFAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 225359640 WRKXXPLULOZZKH-ZWKOTPCHSA-N 493.601 2.932 0 40 JFAB CCOc1ccc(-c2noc(CNC(=O)[C@H]3CCCN(S(=O)(=O)c4ccccc4)C3)n2)cc1 225516449 XVZGUEQBQOQDJY-SFHVURJKSA-N 470.551 2.852 0 40 JFAB CN(C)CCOc1ccc(C(=O)N(C)C[C@@]2(O)CCCN(c3ccnc4ccncc34)C2)cc1 257224579 FCJOVTFUYNPLQR-SANMLTNESA-N 463.582 2.674 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(C)c3C)c(=O)n2[C@@H]1c1ccc(OC)cc1 408857460 GVJGODLNGSTCDF-WVWKGNOCSA-N 465.575 2.762 0 40 JFAB COc1ccccc1N1CCN(C(=O)C2CCN(C(=O)c3c(OC)cccc3OC)CC2)CC1 409023109 DMGQERBJWBXYGC-UHFFFAOYSA-N 467.566 2.913 0 40 JFAB CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(C(=O)O)cc1 409338744 ABCPFAFSRRLYIN-UHFFFAOYSA-N 453.524 2.965 0 40 JFAB COC(=O)C[C@@H](c1cc2cc3c(cc2nc1O)OCO3)c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O 604405842 WKGMVACJMVVCIE-INIZCTEOSA-N 492.488 2.506 0 40 JFAB biogenic Cc1cc2n(n1)C1(CCN(S(=O)(=O)c3cccc(F)c3)CC1)CC(=O)N2Cc1ccncc1 1772596621 ZTNSFGXXWUTUBX-UHFFFAOYSA-N 469.542 2.843 0 40 JFAB Nc1c(C(=O)NCc2ccccc2)c2nc3ccccc3nc2n1-c1ccc(S(N)(=O)=O)cc1 2295002 COYDVWIGFCRDAR-UHFFFAOYSA-N 472.530 2.733 0 40 JFAB C[C@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nnc(Nc3ccccc3)s2)C1=O 3486923 WVUPYZZLPGADSM-HXUWFJFHSA-N 454.537 2.872 0 40 JFAB O=C(COC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N[C@@H]1CCCc2ccccc21 4165410 LXSOKMDNOLWKOR-FXAWDEMLSA-N 450.491 2.548 0 40 JFAB O=C(CSc1nnc(-c2ccccc2F)n1C1CC1)NN1C(=O)NC2(CCCCC2)C1=O 8752822 UXOPQQPUFPEKPT-UHFFFAOYSA-N 458.519 2.797 0 40 JFAB CCOC(=O)[C@@H](NC(=O)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccccc1)[C@H](C)O 8934207 SYOXGLFPQKTXAY-KZXBMHGKSA-N 475.339 2.649 0 40 JFAB CCC(CC)NC(=O)COC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2 9120110 GYKOLHKUQVCDLL-UHFFFAOYSA-N 462.524 2.720 0 40 JFAB O=C([C@@H]1CCCN(S(=O)(=O)c2cccs2)C1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 9256141 SVFMZHVBMOEZOR-MRXNPFEDSA-N 474.608 2.656 0 40 JFAB CCN1C(=O)[C@@H](NC(=O)C(=O)NCc2ccccc2Cl)c2cc(Br)ccc21 9303155 PEFTWGISGCRMMT-INIZCTEOSA-N 450.720 2.943 0 40 JFAB O=C(NCc1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)o1)c1ccc(F)cc1 9518586 HCFGEIUQOIRANR-UHFFFAOYSA-N 455.515 2.580 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)NCc3cccs3)CC2)cc1C 9634021 FLADNRLZCWNRHN-UHFFFAOYSA-N 450.582 2.625 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)NC[C@H](C)c3ccccc3)CC2)cc1 9742564 OWXILGORDFOJLI-FQEVSTJZSA-N 457.596 2.528 0 40 JFAB Cc1cc(F)ccc1S(=O)(=O)N1CCCC[C@H]1CCNC(=O)C(=O)NCCc1ccccc1 9749940 GDYVIYAJTKLKHX-NRFANRHFSA-N 475.586 2.543 0 40 JFAB CCOc1ccc(-c2ccc(=O)n(CCNS(=O)(=O)c3ccc(NC(=O)C(C)C)cc3)n2)cc1 9844855 ZMWPSOJKJYOUHL-UHFFFAOYSA-N 484.578 2.882 0 40 JFAB COc1cc(NS(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2C)c(OC)cc1Cl 11997744 WEFXHWBLEVRAOG-UHFFFAOYSA-N 474.944 2.533 0 40 JFAB COc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1F 12548724 LUBJLWXVKNLESX-CYBMUJFWSA-N 474.470 2.609 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCN(CC(=O)N(C)Cc3nc4ccccc4s3)CC2)cc1 12684202 MQQGJCHVAMGYDJ-UHFFFAOYSA-N 472.636 2.960 0 40 JFAB CCCn1c(=O)n(CCC(=O)N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)c2ccccc21 12776570 LIRNAOKEXDUKSN-UHFFFAOYSA-N 491.013 2.790 0 40 JFAB C[C@H](C(=O)NCc1ccc2c(c1)OCO2)N1C(=O)N[C@](C)(c2ccccc2Br)C1=O 12793243 ZMQHQXMHICHLES-XUSGNXJCSA-N 474.311 2.650 0 40 JFAB C[C@@H]1CCCC[C@@H]1N1C(=O)C(=O)N(CC(=O)Nc2ccccc2C(=O)NCCc2ccccc2)C1=O 12809441 MVYKKNWKDABRHS-GCJKJVERSA-N 490.560 2.967 0 40 JFAB O=C(CSc1nnc(NCc2ccco2)s1)N(Cc1ccco1)[C@H]1CCS(=O)(=O)C1 12911548 QVIZFBHZVSLMST-ZDUSSCGKSA-N 468.582 2.644 0 40 JFAB COc1ccccc1NC(=O)N1CCC(NC(=O)[C@@H](Cc2ccc(C)cc2)NC(C)=O)CC1 13085034 MCQRQRIDPMGCLZ-JOCHJYFZSA-N 452.555 2.864 0 40 JFAB COC(=O)c1sc(S(=O)(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)c(C(=O)OC)c1C 13112306 RKBXHUYIMNBNMO-AWEZNQCLSA-N 481.548 2.927 0 40 JFAB COCCNC(=O)[C@H](c1ccc(Cl)cc1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc2ccccc21 13509381 VHHIHSKGUADZLU-CVDCTZTESA-N 485.972 2.596 0 40 JFAB O=C(COc1ccc2nc3n(c(=O)c2c1)CCCCC3)Nc1ccc(CN2CCOCC2)cc1 13727053 ZXUKSYYTMTXFDH-UHFFFAOYSA-N 462.550 2.973 0 40 JFAB Cc1c(NC(=O)CCCN(c2ccc(F)cc2)S(C)(=O)=O)c(=O)n(-c2ccccc2)n1C 14396300 WFGCKHMSLHQFBG-UHFFFAOYSA-N 460.531 2.808 0 40 JFAB COc1cc(/C=c2\sc3n(c2=O)[C@@H]2c4ccccc4O[C@](C)(N=3)[C@H]2C(C)=O)ccc1OC(F)F 16740708 ALLPJLCWFDWYQA-WRKGSLOCSA-N 486.496 2.885 0 40 JFAB Cc1cc(=O)oc2cc(OCC(=O)N3c4ccc(S(N)(=O)=O)cc4C[C@H]3C)c(Cl)cc12 21761331 KENKSJVCHCCZKB-GFCCVEGCSA-N 462.911 2.759 0 40 JFAB CCn1c(COC(=O)[C@@H]2CC(=O)N(c3ccccc3F)C2)nc2cc(S(=O)(=O)N(C)C)ccc21 22100506 FMLROUWBCLAVGK-OAHLLOKOSA-N 488.541 2.542 0 40 JFAB O=C(CN1CCN(Cc2cc(=O)n3ccsc3n2)CC1)N[C@@H](c1ccc(F)cc1)c1cccs1 22809944 LLOKFYRACAEGMX-QHCPKHFHSA-N 497.621 2.980 0 40 JFAB CCN(CC(=O)Nc1ccc2c(c1)OCCO2)S(=O)(=O)c1cc(Br)ccc1OC 23743082 ROVPYRFPUOXBJC-UHFFFAOYSA-N 485.356 2.878 0 40 JFAB O=C(c1ccc2[nH]cnc2c1)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 25040549 QPHFAEGRMNETEI-UHFFFAOYSA-N 455.359 2.534 0 40 JFAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NC(=O)Cn3cc(Br)ccc3=O)cc2)C1 32745395 LKBQBITTYDVXFZ-GJZGRUSLSA-N 482.400 2.916 0 40 JFAB COc1cccc(-c2cn(C)c3c(=O)n(CC(=O)NCc4cccc(OC)c4OC)cnc23)c1 67235625 OLSLPCFUPLXMNZ-UHFFFAOYSA-N 462.506 2.744 0 40 JFAB COc1ccc(N2CCN(Cc3coc(=O)c(CN4CCN(c5ccccc5)CC4)c3O)CC2)cc1 79489699 DXCFFYLANQPPRP-UHFFFAOYSA-N 490.604 2.998 0 40 JFAB O=S(=O)(c1ccc(Br)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 89793759 IMUPTQGOMDDVLI-UHFFFAOYSA-N 485.425 2.633 0 40 JFAB O=C(O)CCCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@@H](c2ccc(O)cc2)c2sc(O)nc2S[C@@H]31 100712304 JDSYLTKCSAURSX-RYCULTNHSA-N 486.571 2.892 0 40 JFAB COC(=O)c1ccc(NC(=O)CSC(=S)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1 113481291 AAUQVFGHOIOIOM-GDBMZVCRSA-N 457.577 2.711 0 40 JFAB COc1ccc(CCNc2ccc(C(=O)O)cc2S(=O)(=O)NC[C@@H]2CCCO2)cc1OC 217500040 TYUPUMSTIHZHDZ-KRWDZBQOSA-N 464.540 2.514 0 40 JFAB CNS(=O)(=O)c1ccc(C)c(NC(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2)c1 222629923 RECIGGLTFOXXCR-UHFFFAOYSA-N 495.623 2.532 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 223520642 BMSGHRRPHQZWHP-QGZVFWFLSA-N 466.003 2.968 0 40 JFAB COc1ccc(CN(C)C(=O)CCCN(c2ccccc2OC)S(C)(=O)=O)cc1OC 223839373 DBVFYLLFOMQAQJ-UHFFFAOYSA-N 450.557 2.917 0 40 JFAB CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 224606002 RPGQWUYKLGSDCA-QFIPXVFZSA-N 459.612 2.747 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O 224688497 IFHIMDCBMMKIQT-LJQANCHMSA-N 487.622 2.907 0 40 JFAB COc1ccccc1OC[C@H](C)NC(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O 225337850 FXJBAWNIYWDYSJ-KRWDZBQOSA-N 478.567 2.596 0 40 JFAB Cc1ccc(NC(=O)c2cccc([C@@H]3CCCN3C(=O)CCn3c(C)cc(O)cc3=O)n2)nc1 257202705 AMYJAOCHYKBAQA-NRFANRHFSA-N 461.522 2.967 0 40 JFAB COc1ccc(CN(C(=O)CN(c2ccccc2C)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1 260875511 GJVCBIPWDVIIIS-HXUWFJFHSA-N 489.638 2.959 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccco3)c(=O)n2[C@@H]1c1cccc(OC)c1OCC 408910906 MEVDRMPBTKNUGO-ITICKHJUSA-N 468.531 2.799 0 40 JFAB CC(=O)N1CCN(Cc2ccc(OCCn3ccnc3C)cc2)C[C@@](O)(COc2ccccc2)C1 585274101 RKNJYHYBPUICHD-MHZLTWQESA-N 478.593 2.745 0 40 JFAB O=C(NC1CCCCC1)N1CCC(c2nc(=O)c3nnn(Cc4ccc(F)cc4)c3[nH]2)CC1 1324841 GIUDNZOJHVNSHA-UHFFFAOYSA-N 453.522 2.924 0 40 JFAB CC(C)(C)NC(=O)NC(=O)COC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1 2652369 WUVJFPNMPWJZPP-UHFFFAOYSA-N 467.931 2.922 0 40 JFAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)c1 3236784 HFSFNJZDMQBAFX-UHFFFAOYSA-N 482.514 2.714 0 40 JFAB O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)Nc1ccc2c(c1)OCO2 3318839 BPXGUOFCIJEMIA-UHFFFAOYSA-N 466.899 2.649 0 40 JFAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@H](C)C(N)=O)n2-c2ccccc2)c1 3367645 VEGUZVUDZWEROD-OAHLLOKOSA-N 459.597 2.931 0 40 JFAB Cc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@@H](C(=O)NC(C)(C)C)c3ccncc3)n2)o1 6281213 PEEFIQNMNADHIJ-OAQYLSRUSA-N 477.525 2.914 0 40 JFAB COc1ccc(CNC(=O)CC[C@@H]2NC(=O)N(CC3(c4ccc(OC)cc4)CCOCC3)C2=O)cc1 8764969 VTIABHQVLCWDGV-QHCPKHFHSA-N 495.576 2.769 0 40 JFAB biogenic COc1ccccc1NS(=O)(=O)c1ccc(/C=C/C(=O)Nc2cccc(S(N)(=O)=O)c2)cc1 9130211 UROUFOGUZNBLDN-SDNWHVSQSA-N 487.559 2.795 0 40 JFAB Cn1c(=O)c2c(ncn2C[C@@H](COCc2cccc(F)c2)OCc2cccc(F)c2)n(C)c1=O 9310559 KEABOJGHZJSUGB-FQEVSTJZSA-N 470.476 2.514 0 40 JFAB O=C(CSc1nnc(-c2ccc(F)cc2)n1Cc1ccccc1)N[C@H]1CCS(=O)(=O)C1 9466058 FBCLZXXNHNHFFQ-SFHVURJKSA-N 460.556 2.528 0 40 JFAB CCOc1ccc(OCCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)cc1 9503992 SOGFYWCNHSMVJG-UHFFFAOYSA-N 464.540 2.522 0 40 JFAB CC1=C(C(=O)OC(C)C)[C@@H](c2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC(C)C)cc2)NC(=O)N1 9579659 LMAFAFNDXVWHFP-WOJBJXKFSA-N 470.526 2.846 0 40 JFAB CCn1c(COC(=O)c2nn(C(C)C)c(=O)c3ccccc23)nc2cc(S(=O)(=O)N(C)C)ccc21 9634196 BMZHLGCAXWLGGP-UHFFFAOYSA-N 497.577 2.954 0 40 JFAB O=C(c1ccccc1OC(F)F)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 11258360 WZXGFJKPDJDKMY-UHFFFAOYSA-N 468.478 2.596 0 40 JFAB C[C@H](OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1)C(=O)N(C)Cc1cccc(F)c1 12509393 UCUOHYHSTZYXGQ-KRWDZBQOSA-N 491.585 2.880 0 40 JFAB COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCn1c(=S)[nH]c2ccccc2c1=O 12517367 VPOLCOBZZRRGAQ-IBGZPJMESA-N 450.520 2.831 0 40 JFAB CCn1c(CN2C(=O)N[C@@](CC)(c3ccccc3)C2=O)nc2cc(S(=O)(=O)N(C)C)ccc21 12519819 WVKBRPBTMNTNGM-QHCPKHFHSA-N 469.567 2.664 0 40 JFAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CCC(=O)N2CCC[C@H](C(N)=O)C2)cc1 12688601 LUBINAZWJPRKII-NZQKXSOJSA-N 462.550 2.877 0 40 JFAB COc1cc2c(cc1/C=C/C(=O)N1CCN(C(=O)[C@@H]3COc4ccccc4O3)CC1)O[C@@H](C)C2 12727576 YVAQUCFWKODKPW-SJQGSYMOSA-N 464.518 2.543 0 40 JFAB Cc1nc(S)nc(C)c1CCC(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 13095924 MNHTXOKZAOXJLG-UHFFFAOYSA-N 488.557 2.867 0 40 JFAB Cc1cc(Br)c(NC(=O)Cn2cnc3c(cnn3C)c2=O)c(Br)c1 14020065 PDHMJRNATQPCAD-UHFFFAOYSA-N 455.110 2.602 0 40 JFAB COc1cc(CN(CC(=O)NN2C(=O)NC3(CCCCC3)C2=O)C2CC2)ccc1OC(F)F 15036494 PPPCERUNASZKMN-UHFFFAOYSA-N 466.485 2.547 0 40 JFAB COc1ccccc1C1=NS(=O)(=O)N(C)C(C(=O)Nc2ccn(Cc3ccc(C)cc3)n2)=C1 15860895 BYOZTSXZRMMKBN-UHFFFAOYSA-N 465.535 2.750 0 40 JFAB CC/C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC)=C1/C(=O)NC(=O)N(c2ccc(OC)cc2)C1=O 20292012 SWMIUKOSYYHROL-PGVNHDJNSA-N 490.516 2.797 0 40 JFAB COC(=O)CC[C@H](NC(=O)N1CCc2nc[nH]c2[C@H]1c1ccc(Cl)cc1Cl)C(=O)OC 20731723 DXIDCMJDMJBRAH-MAUKXSAKSA-N 469.325 2.868 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(Cc4ccccc4F)CC3)CC2)cc1 22091632 IHIWWNTWFLOIMT-UHFFFAOYSA-N 459.587 2.879 0 40 JFAB O=C([C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21)N1CCN(Cc2nc3ccccc3s2)CC1 23995332 KPHCZAFJKWVKAI-IBGZPJMESA-N 495.630 2.554 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3ccc(C(C)=O)cc3)CC2)NC(=O)N[C@H]1c1cccs1 27346859 ATCVTYYGGOBYOZ-QFIPXVFZSA-N 468.579 2.944 0 40 JFAB O=C(NCc1ccccc1Cn1cccn1)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 28794516 KPIIUDZLOATALI-UHFFFAOYSA-N 484.486 2.921 0 40 JFAB COc1ccc(CCN2C[C@@H](C(=O)OCC(=O)N[C@H](C)c3ccc(F)cc3)CC2=O)cc1OC 32957325 SKEYQMCRQMNNNM-APWZRJJASA-N 472.513 2.655 0 40 JFAB C[C@H](NS(=O)(=O)c1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1 32970839 XSJOGOXSRVHVTO-SFHVURJKSA-N 487.603 2.813 0 40 JFAB Cc1ccc(S(=O)(=O)N(CC(=O)NC[C@@H]2COc3ccccc3O2)Cc2ccco2)cc1 33029147 IXESUPHOERVNQA-LJQANCHMSA-N 456.520 2.735 0 40 JFAB COc1ccc(OC)c(NC(=O)Cn2c(C)cc(C)c(S(=O)(=O)c3ccccc3)c2=O)c1 35396704 YUXNAMBPYPWRJO-UHFFFAOYSA-N 456.520 2.954 0 40 JFAB COc1cc2nc(CSCCNC(=O)Cn3ccc4ccccc43)[nH]c(=O)c2cc1OC 36352859 LULSUZQXMSDHND-UHFFFAOYSA-N 452.536 2.945 0 40 JFAB COC(=O)c1ccc(C)c(NC(=O)[C@@H]2CCN(S(C)(=O)=O)c3cc(Cl)ccc3O2)c1 38851917 UQSRZJPYRIUIBZ-SFHVURJKSA-N 452.916 2.991 0 40 JFAB O=C(Cn1c(=O)oc2cc(Cl)ccc21)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1 39984228 SMVWKTFYUGLPLI-UHFFFAOYSA-N 488.324 2.574 0 40 JFAB O=C(Cn1cnc2c(nnn2Cc2cccc(F)c2)c1=O)Nc1ccc(Br)cc1F 44837193 KAAICVNPVUIHQC-UHFFFAOYSA-N 475.253 2.716 0 40 JFAB CCOc1ccccc1N1CCN(CC2=C(C(=O)OC)[C@H](c3ccc(C)cc3)NC(=O)N2)CC1 51318387 GAZKFZNECKDFDG-DEOSSOPVSA-N 464.566 2.997 0 40 JFAB Cc1csc(Sc2c(Cl)cccc2NC(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)n1 62587377 QMFVRMBELICHNT-UHFFFAOYSA-N 476.971 2.642 0 40 JFAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)O[C@H](C)C(=O)NC(=O)NC3CCCC3)cc2)C1 104275922 RJXNGQDPTCNOPZ-IXDOHACOSA-N 479.599 2.667 0 40 JFAB CC(C)CSc1nnc(NC(=O)c2ccc(CS(=O)(=O)N3CCN(C)CC3)cc2)s1 223290499 FYWGTKFHFSIYPP-UHFFFAOYSA-N 469.658 2.616 0 40 JFAB Cc1ccc(C(=O)NCCOc2cccc3ccccc23)cc1S(=O)(=O)N1CCOCC1 223532391 UKPMDFFMMUDAOM-UHFFFAOYSA-N 454.548 2.978 0 40 JFAB CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 224605887 BKSLRZKSYSHPDX-NRFANRHFSA-N 459.612 2.747 0 40 JFAB C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1nc(-c2ccc(Cl)cc2)no1 225298615 JFJPQJNHSNPEOS-ZDUSSCGKSA-N 464.931 2.870 0 40 JFAB CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 260883618 CHIPLHYSRLAAOP-OALUTQOASA-N 477.602 2.966 0 40 JFAB O=C(NC[C@@H]1COc2ccccc2O1)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 260901830 OKPZBFZEBLCFON-LEWJYISDSA-N 458.580 2.617 0 40 JFAB COC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3cc(Cl)ccc3OC)C2)cc1 408644145 DITWQOPLDCCCEX-AWEZNQCLSA-N 460.870 2.670 0 40 JFAB COc1ccc(OC)c(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)cc2)c1 408662945 OGHKCDJGUGHHLL-ZMMDUFCOSA-N 476.485 2.811 0 40 JFAB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3cc(OC)c(O)c(OC)c3)c2=O)=N1 409039910 XOLQXOAONYCFAB-FNGUVFISSA-N 480.542 2.521 0 40 JFAB Cc1ccccc1CN(CC(=O)N1CCC(C(N)=O)CC1)S(=O)(=O)c1ccc(Cl)cc1 409062765 ANHOQMPDSRNQTM-UHFFFAOYSA-N 463.987 2.563 0 40 JFAB O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)NCCn1c(CO)nc2ccccc21 524734028 OUYCHFJBMURTDN-SANMLTNESA-N 495.539 2.850 0 40 JFAB Cc1ccccc1CC(=O)N1CCO[C@@](COc2ccc(F)cc2)(CC(=O)N2CCOCC2)C1 585283792 HQWRRRMVRQUYHC-SANMLTNESA-N 470.541 2.602 0 40 JFAB COc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)NC3CCCCC3)cc2c1 880021 GYGGDNJBVORGNI-UHFFFAOYSA-N 458.628 2.878 0 40 JFAB COC(=O)c1c(NC(=O)COC(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)sc2c1CC[C@H](C)C2 941724 IIEPLCCXKDHJPS-STQMWFEESA-N 484.530 2.826 0 40 JFAB CC[C@@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1ccc2c(c1)OCCO2 6631785 RUFXKQSVRYCLEC-IBGZPJMESA-N 494.552 2.883 0 40 JFAB COc1cccc(C(=O)N[C@]2(C(F)(F)F)N=C(O)N(CCc3ccc(OC)c(OC)c3)C2=O)c1 8869918 REGBXCADDDNLMV-NRFANRHFSA-N 481.427 2.700 0 40 JFAB biogenic CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)sc2c1CCN(C)C2 8920114 XOWBYSNUBMGXRH-UHFFFAOYSA-N 490.651 2.913 0 40 JFAB CCS(=O)(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)C[C@H]1c1ccc(OC)c(OC)c1 9382117 QLVYQILIZNRWGE-SFHVURJKSA-N 467.569 2.576 0 40 JFAB CCOC(=O)C1=C(CN2C(=O)N[C@](CC)(c3ccc(OC)cc3)C2=O)NC(=O)N[C@H]1c1ccccc1 9414880 SCQJMKRHYVPRPV-HFZDXXHNSA-N 492.532 2.724 0 40 JFAB O=C(CN1CCC(C(=O)N2CCCCCC2)CC1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 9516477 IWYFRGFBFXSIIC-UHFFFAOYSA-N 490.670 2.914 0 40 JFAB O=C(NCCc1c[nH]c2ccccc12)C(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12 9519406 NTNBMKMWUWPNMW-UHFFFAOYSA-N 458.518 2.523 0 40 JFAB CCOC(=O)[C@H]1CCCN(C(=O)C(=O)c2cn(CC(=O)N3CCCCC3)c3ccccc23)C1 9519425 NRIPZMDBLWNKQC-SFHVURJKSA-N 453.539 2.638 0 40 JFAB COc1ccc(-c2c(C)oc3cc(OCC(=O)N4CCC(C(N)=O)CC4)ccc3c2=O)cc1 9576626 YJGAGWLYNSNZAU-UHFFFAOYSA-N 450.491 2.880 0 40 JFAB biogenic O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 9605312 DTAFGYWELKMCMK-QGZVFWFLSA-N 497.664 2.962 0 40 JFAB CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)N(C)CC(=O)NCc3ccco3)cc2)cc1 9670660 KRNBGJJLCQAMPE-UHFFFAOYSA-N 471.535 2.868 0 40 JFAB O=C(CCC(=O)N1CCC(c2ccccc2)=N1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 9815047 PQWGMMGPRUJLKK-UHFFFAOYSA-N 495.026 2.651 0 40 JFAB COc1ccc([C@@H](CNC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)N2CCCC2)cc1 9873772 VUMHGWKUDKNIRZ-HSZRJFAPSA-N 457.596 2.974 0 40 JFAB C[C@]1(NC(=O)CSc2nnc(COc3ccccc3Cl)n2C2CC2)CCS(=O)(=O)C1 9952408 IYGDWBSQSKWOLY-IBGZPJMESA-N 471.004 2.631 0 40 JFAB CCCCN(C(=O)COC(=O)c1ccc(C)c(NC(=O)c2ccco2)c1)[C@H]1CCS(=O)(=O)C1 11286251 MROKDQZIHCWVQV-SFHVURJKSA-N 476.551 2.813 0 40 JFAB Cc1ccc(C(=O)OCC(=O)N[C@H](C)c2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCCCC1 11397009 LTIDLTKGGJYKRG-QGZVFWFLSA-N 488.562 2.933 0 40 JFAB COc1ccc(-n2c(SCC(=O)Nc3cc(C)on3)nc3c(c2=O)SCC3)cc1OC 12140693 KGSKJQHZQYURKW-UHFFFAOYSA-N 460.537 2.925 0 40 JFAB COC(=O)c1ccc2c(=O)n(CCC(=O)N3CCN(c4ccc(C(C)=O)cc4)CC3)c(=S)[nH]c2c1 12415883 VOOZWTJZFNOTJD-UHFFFAOYSA-N 494.573 2.787 0 40 JFAB CC(C)CN(C(=O)CSc1nnc(C2CC2)n1Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 12916490 WNZGVFLCJOBQNV-IBGZPJMESA-N 462.641 2.968 0 40 JFAB COc1ccccc1NS(=O)(=O)c1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(C(N)=O)cc2)cc1 13055689 JEAGJCNZMVDGHV-HNNXBMFYSA-N 497.529 2.779 0 40 JFAB CCS(=O)(=O)N1CCc2cc(C(=O)COC(=O)[C@H](C)NC(=O)c3ccccc3Cl)ccc21 13097919 QAFPTKMCAHQAAT-AWEZNQCLSA-N 478.954 2.597 0 40 JFAB CNC(=O)[C@@H]1CN(C(=O)Cn2cnc3scc(-c4ccc(C)cc4)c3c2=O)c2ccccc2O1 13114250 JWRMRAJCWQQGBC-FQEVSTJZSA-N 474.542 2.974 0 40 JFAB COc1ccccc1-n1nnnc1SCC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 14129238 SXNUMWCENYLXGE-MRXNPFEDSA-N 453.524 2.898 0 40 JFAB Cc1nn(C)c(C)c1NC(=O)[C@@H](C)Sc1nnc(-c2ccc(F)cc2)n1CCN1CCOCC1 14241941 LLSFUHLXCYIEAG-QGZVFWFLSA-N 487.605 2.886 0 40 JFAB CCCCn1c(N)c(N(CC(C)C)C(=O)[C@@H]2CC(=O)N(c3cccc(SC)c3)C2)c(=O)[nH]c1=O 14669923 BUWSCPDBWIEATK-MRXNPFEDSA-N 487.626 2.683 0 40 JFAB COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 16187662 XODVCMXFFPMOKV-UHFFFAOYSA-N 471.501 2.683 0 40 JFAB Cc1cc(Br)ccc1NC(=O)CNC(=O)[C@H](C)NS(=O)(=O)/C=C/c1ccccc1 17958917 UVKCPYAKQUXVJS-NKSUMMKUSA-N 480.384 2.791 0 40 JFAB Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)NCc3ccc(S(N)(=O)=O)cc3)cc2)cc1 20033029 ZJLGEHGNRRWJGA-UHFFFAOYSA-N 487.603 2.692 0 40 JFAB O=C(NCc1cccnc1)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1 20104594 XWMKPUFWXAAIGD-UHFFFAOYSA-N 452.374 2.702 0 40 JFAB CSCC[C@@H](NC(=O)COc1ccccc1)C(=O)O[C@@H](C)C(=O)Nc1ccc(NC(C)=O)cc1 21621026 RSTZVMLXFOFDFH-HRAATJIYSA-N 487.578 2.832 0 40 JFAB CCOC(=O)N1CCC(NC(=O)CCCNC(=O)CCc2c(C)c3ccc(C)cc3oc2=O)CC1 32395414 YPGMXEDGTPVNTR-UHFFFAOYSA-N 485.581 2.976 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 44901596 PUYGQSWSSVGJKS-UHFFFAOYSA-N 495.623 2.501 0 40 JFAB COc1ccccc1CNC(=O)C(=O)NC[C@@H](c1cccnc1)N1CCN(c2ccc(F)cc2)CC1 56896264 MCHHSWLALICWPO-DEOSSOPVSA-N 491.567 2.525 0 40 JFAB CC(C)[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1nnc2ccccn12 62613562 PEZZSDJGFPYQSC-IBGZPJMESA-N 477.974 2.531 0 40 JFAB CN(Cc1ccccc1)CC1CCN(CC(=O)NN2C(=O)N[C@@](C)(CCc3ccccc3)C2=O)CC1 62620891 FXBFGMDKJBPEME-NDEPHWFRSA-N 491.636 2.805 0 40 JFAB CCOc1cc([C@H]2NC(=O)NC(CN3CCN(c4cccc(C)c4)CC3)=C2C(=O)OC)ccc1O 67285698 OGRMMIVYNHVRMI-XMMPIXPASA-N 480.565 2.703 0 40 JFAB COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3c(C)cc(C)cc3n2C)cc1 100823966 FIMMRLMFONQHIA-VHXPQNKSSA-N 491.635 2.881 0 40 JFAB Cc1ccccc1NC(=O)[C@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C/c3cnn(C)c3C)c(=O)n12 105417607 UIHMXPHIHFNKRK-CELKEBLHSA-N 499.596 2.675 0 40 JFAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C 222660601 TVMDRTAJHDJGEL-SFHVURJKSA-N 492.617 2.771 0 40 JFAB CC[C@@H](C)NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(CC(=O)N3CCCC3)cc2)cc1 222662550 ADXVSHVKAKHESK-GOSISDBHSA-N 473.595 2.946 0 40 JFAB COc1cc(C)c(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2OC)c(C)c1 223383967 DPLBHRXFWRCIHN-UHFFFAOYSA-N 454.570 2.906 0 40 JFAB COC(=O)CSc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)s1 224900379 UYWFECNYIKOCMS-UHFFFAOYSA-N 470.598 2.620 0 40 JFAB CC(C)CNC(=O)[C@@H](C)Oc1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1 408606236 OIJFQFZUVSXKMC-GOSISDBHSA-N 463.575 2.876 0 40 JFAB CC(=O)c1cccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(Cl)cc3Cl)C2)c1 408650784 BYIJGTDJHFQYQW-CQSZACIVSA-N 492.315 2.871 0 40 JFAB CC(C)COC(=O)c1ccc(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1 408668833 VQJKKVBJXMGWME-VRIGVRMUSA-N 496.560 2.813 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3O)c(=O)n2[C@H]1c1ccccc1OCC 408738011 HVEJUDWLOJGAPY-PZHBDVNGSA-N 464.543 2.903 0 40 JFAB CCOC(=O)COc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc1OCC 409135633 RLXGRMBDHQEBTH-NTUHNPAUSA-N 488.312 2.911 0 40 JFAB CC[C@H](C)NC(=O)c1ccc(NS(=O)(=O)c2sc(C(=O)OC)c(C)c2C(=O)OC)cc1 511244376 SXCYDPRJKADPEK-NSHDSACASA-N 468.553 2.959 0 40 JFAB CN1CC[C@@H](C(=O)N2CCO[C@](COc3ccc(F)cc3)(CC(=O)N(C)Cc3ccccc3)C2)C1 585284854 JTODAIYISDQEIV-AJTFRIOCSA-N 483.584 2.803 0 40 JFAB O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOc1ccc(I)cc1 585661731 ZJVPVVARCVTUOC-ZOBUZTSGSA-N 489.379 2.512 0 40 JFAB O=C(C[C@@H]1C[C@H]2O[C@H](CNC(=O)Nc3cccc(Cl)c3)[C@@H](O)[C@H]2O1)NCc1ccc(F)cc1 604381576 HVOYHMXFQKNZFW-UWRIJYQHSA-N 477.920 2.593 0 40 JFAB biogenic,in-vitro O=C(CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)Nc1ccc2[nH]c(=O)c(=O)[nH]c2c1 604404542 DIEHKZGGVSELMQ-RUZDIDTESA-N 495.495 2.750 0 40 JFAB biogenic C[C@@H](NC(=O)c1ccccc1NC(=O)CN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1 983138 KXRDIAIOAXSASC-MRXNPFEDSA-N 463.515 2.961 0 40 JFAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1nnnn1C1CCCCC1)C[C@H]1CCCO1)OCCO3 1373790 OGCMFFNRUPIXBT-HXUWFJFHSA-N 480.569 2.972 0 40 JFAB COc1ccccc1CNC(=O)COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O 2726267 PUNSEHPALGJIIQ-UHFFFAOYSA-N 458.470 2.965 0 40 JFAB CCOC(=O)c1sc2nc(C)nc(SCC(=O)N(CC)[C@@H]3CCS(=O)(=O)C3)c2c1C 3424769 PBBZKOQKNMRGPM-CYBMUJFWSA-N 471.626 2.613 0 40 JFAB NS(=O)(=O)c1cc(C(=O)OCC(=O)Nc2ccc(Br)cc2F)ccc1Cl 3498188 UBGORLKBQUWLKH-UHFFFAOYSA-N 465.684 2.685 0 40 JFAB O=c1[nH]c2cc3c(cc2cc1CN(CCCO)S(=O)(=O)c1ccccc1Br)OCO3 6446086 LBZPUIKVVXIXLQ-UHFFFAOYSA-N 495.351 2.593 0 40 JFAB C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)OCc3cc(=O)oc4cc(O)ccc34)c2)C[C@@H](C)O1 6498369 FKKXHLKYQGAJFE-HUUCEWRRSA-N 473.503 2.654 0 40 JFAB COc1ccc(-c2cn(C[C@H]3C[C@H]4CCN3C[C@@H]4C(=O)NCc3ccc4c(c3)OCO4)nn2)cc1 8299178 HGCAIRSKVURRHL-SJBKTWHCSA-N 475.549 2.709 0 40 JFAB biogenic,in-vitro CC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)cc1 8629056 AKEOARJBFDWYNR-NUJGCVRESA-N 488.562 2.871 0 40 JFAB CCOC(=O)C1CCN(C(=O)COC(=O)CNC(=O)c2sc3ccccc3c2Cl)CC1 8630266 TVRJGEZIPXCRCW-UHFFFAOYSA-N 466.943 2.629 0 40 JFAB CCn1c(Cn2nnc(-c3ccsc3)n2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 8719475 QWPQAGGVHNZSGE-UHFFFAOYSA-N 457.585 2.994 0 40 JFAB CCN1CCN(c2ccc(NC(=S)NC(=O)c3cc(OC)c(OC)c(OC)c3)cc2)CC1 8831737 HJJBRVUZSHTEEV-UHFFFAOYSA-N 458.584 2.981 0 40 JFAB CC(C)(C)NC(=O)CN1CCCN(C(=O)COc2ccc(C(=O)c3ccccc3)cc2)CC1 8965960 AYIZJMWSFJLCMT-UHFFFAOYSA-N 451.567 2.745 0 40 JFAB CC[C@@H]1CCCCN1C(=O)CSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2n1CC 8966153 QXLXODOTBKYNSM-QGZVFWFLSA-N 480.656 2.960 0 40 JFAB CCOc1ccc(C(=O)N(Cc2cc(OC)c(OC)c(OC)c2)[C@H]2CCS(=O)(=O)C2)cc1 9195121 SYTDREBYQAAQHO-SFHVURJKSA-N 463.552 2.941 0 40 JFAB COc1ccc(OC)c2c1CN(c1cnn(-c3nc4ccccc4[nH]3)c(=O)c1Cl)C[C@H]2O 9199765 FGLDHSQYWLOCHY-MRXNPFEDSA-N 453.886 2.833 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)Nc2cc3c(cc2Br)n(C)c(=O)n3C)c(C)c1 9355193 AMBIDIKEYOELSR-UHFFFAOYSA-N 467.345 2.707 0 40 JFAB CCn1cc(C(=O)N[C@@H](CC(C)C)C(=O)NCc2ccncc2)c(=O)c2cc3c(cc21)OCO3 9411056 MMLZZBBIRXFHMC-IBGZPJMESA-N 464.522 2.606 0 40 JFAB Cc1cccc(-n2nc3c(c2NC(=O)[C@@H]2CC(=O)N(c4ccccc4)C2)CS(=O)(=O)C3)c1 9518017 ILCIOQCEHPIOTE-MRXNPFEDSA-N 450.520 2.601 0 40 JFAB C[C@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)c2cccc(N3CCCC3=O)c2)C1=O 9575532 RHDSUCQUSSNNRW-RUZDIDTESA-N 463.490 2.625 0 40 JFAB CCC(=O)Nc1nonc1-c1nnc(SCc2cc3c(cc2Br)OCO3)n1C 9581751 QWUICOLWZSKMMG-UHFFFAOYSA-N 467.305 2.997 0 40 JFAB NS(=O)(=O)c1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(F)cc2)c1 9715464 KLQBBMIJZVNFOR-UHFFFAOYSA-N 498.561 2.962 0 40 JFAB CCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2cc(F)ccc21 9724203 BUTCIMIOLVZYBM-XDOYNYLZSA-N 451.545 2.870 0 40 JFAB O=S(=O)(NC1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)c1cccs1 10680003 FQYJZZFKPWXXRB-UHFFFAOYSA-N 465.416 2.642 0 40 JFAB O=S(=O)(NC1CCN(S(=O)(=O)c2cccc(Br)c2)CC1)c1cccs1 10680280 YKYZOLFDKHACOD-UHFFFAOYSA-N 465.416 2.642 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)OCc3cc(=O)oc4cc(O)ccc34)c2)C[C@@H](C)O1 12465929 FKKXHLKYQGAJFE-GASCZTMLSA-N 473.503 2.654 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)N[C@@H](c3ccccc3F)c3nccn3C)cc2)C[C@@H](C)O1 12629479 VMQWNVWOBXERIK-JKSBSHDWSA-N 486.569 2.877 0 40 JFAB CCC(CC)C(=O)NCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1c(Cl)cccc1Cl 12639128 DZEAIJDBIGNKMR-UHFFFAOYSA-N 495.411 2.753 0 40 JFAB COC(=O)c1ccc(NC(=O)CSCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)s1 15195213 WERHYXCZYJIPCC-UHFFFAOYSA-N 474.564 2.643 0 40 JFAB COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(c2cccc(Cl)c2)CC1 15378690 XUTIRZQSHNXYJE-JOCHJYFZSA-N 454.958 2.844 0 40 JFAB COc1ccc(S(=O)(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)cc1OC 16154214 XUCYDSWGSUXNAP-UHFFFAOYSA-N 470.569 2.688 0 40 JFAB CSCC[C@H](NC(=O)COc1ccccc1)C(=O)O[C@@H](C)C(=O)Nc1ccc(NC(C)=O)cc1 21621031 RSTZVMLXFOFDFH-KKSFZXQISA-N 487.578 2.832 0 40 JFAB CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)N1CCC(C(=O)c3ccc(O)cc3)CC1)n2C 22356743 DCMUPNCWCFVOAI-UHFFFAOYSA-N 498.605 2.583 0 40 JFAB O=C(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)N(C1CC1)[C@@H]1CCS(=O)(=O)C1 22793506 GNVCZUQXWSBTIJ-XMMPIXPASA-N 467.635 2.572 0 40 JFAB CCOc1ccccc1NC(=O)[C@@H](c1ccccc1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 22807490 QUPVMOYZYLUXRJ-NFBKMPQASA-N 457.596 2.570 0 40 JFAB Cc1nc(NC(=O)C2=NN(c3ccc(F)cc3)[C@H](C(N)=O)C2)sc1Cc1ccc2c(c1)OCO2 29278269 MEGJOOVSPLBJLH-KRWDZBQOSA-N 481.509 2.969 0 40 JFAB COc1ccccc1NC(=O)c1sc2nc(N3CCOCC3)c3c(c2c1N)CCN(C)C3 31808693 NTPOWKRQTHCFBW-UHFFFAOYSA-N 453.568 2.964 0 40 JFAB CSc1ncc(C(=O)NCc2ccccc2S(=O)(=O)N2CCOCC2)n1-c1ccc(F)cc1 32865722 SKWCUXIQONCPEQ-UHFFFAOYSA-N 490.582 2.684 0 40 JFAB COC(=O)c1cc(NC(=O)[C@H]2CCN(S(C)(=O)=O)c3cc(C)ccc3O2)ccc1Cl 64988689 FXGOZRGSFDHXAY-GOSISDBHSA-N 452.916 2.991 0 40 JFAB Cn1c(=O)c2c(c(-c3ccccc3)cn2C)n(CC(=O)NCc2ccc(F)c(Cl)c2)c1=O 67235415 GAXAYVTWWNBAHT-UHFFFAOYSA-N 454.889 2.815 0 40 JFAB CCOC(=O)C[C@@]12C(=O)NCCN1[C@@H](c1ccc(Cl)cc1)[C@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@H]12 95115763 WVCLOWQJSRKPPN-OYSWMMLKSA-N 495.963 2.633 0 40 JFAB O=C(CN1N=N[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]21)Nc1ccc(F)cc1F 100033104 USBVFYPXECYYGT-HOTGVXAUSA-N 464.226 2.659 0 40 JFAB CCOc1cccc2s/c(=N\C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)n(CC)c12 100820398 BCACFXPGXLEHCB-FCQUAONHSA-N 475.592 2.883 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 222461937 BWAKOUFSRNZGAL-QGZVFWFLSA-N 466.003 2.886 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O 223167096 NKNDUFWCSVYSNG-HXUWFJFHSA-N 482.002 2.668 0 40 JFAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)N(C)Cc1nc(-c2ccccc2C)no1 223270962 HKZCNXVTIJAMTB-UHFFFAOYSA-N 472.567 2.895 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 223518336 PUCFKPFJROALLO-INIZCTEOSA-N 451.976 2.659 0 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CCCn1c(=O)[nH]c(=O)c2c(C(=O)Nc3ccccc3CN3CCOCC3)cc(C(C)C)nc21 58014865 NWGHRNIGYRQQLY-UHFFFAOYSA-N 465.554 2.703 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@H](C)C(=O)Nc3ccc(Cl)cc3)C2)cc1 85419002 MABDMLVSRGTHMW-CVEARBPZSA-N 479.986 2.893 0 40 JFAB O=C(CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccc(F)cc1 101484095 NRKBAQAQGMKBGE-IYBDPMFKSA-N 465.522 2.804 0 40 JFAB CCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(OC)cc3OC)CC2=O)cc1 138974530 BYBNSCNWZAIJJX-KRWDZBQOSA-N 484.505 2.805 0 40 JFAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)NCCCN3CCc4ccccc43)s2)cc1 222586091 LRRJEFOZODSKFE-UHFFFAOYSA-N 457.581 2.830 0 40 JFAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O 222704743 GNIHBCMDTIHMMD-FQEVSTJZSA-N 459.612 2.638 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 223440727 ZUBDOBABQNSPSM-FQEVSTJZSA-N 499.992 2.807 0 40 JFAB COc1cccc(OCCNC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(C(C)(C)C)ccc3O2)c1 224490670 KGUVYRZEULIWPT-OAQYLSRUSA-N 462.568 2.715 0 40 JFAB CC(C)c1ccc(N(CC(=O)NCc2ccc(CN3CCOCC3)cc2)S(C)(=O)=O)cc1 224548077 IEIBXOMCTXLOFE-UHFFFAOYSA-N 459.612 2.725 0 40 JFAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 225090573 HZFSOSUBLCJEBY-QFIPXVFZSA-N 474.627 2.633 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@@H](C)c3cc(OC)ccc3OC)C2)cc1 225170854 JYDWTMVTFPACQL-DLBZAZTESA-N 462.568 2.991 0 40 JFAB Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@@H](C(=O)NC[C@@H]1COc3ccccc3O1)O2 225268405 ZJYAZOGOXNEZNP-KOSHJBKYSA-N 480.542 2.908 0 40 JFAB CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 225450556 OZRPWZYTAPBSRM-INIZCTEOSA-N 496.427 2.687 0 40 JFAB CC(=O)N[C@@]12CCN(CC(=O)Nc3ccc4nc(C)[nH]c4c3)C[C@@H]1[C@@H](c1ccccc1)N(C(C)=O)C2 257338321 YWXBFAUZMUHSFX-GDKKVTFASA-N 488.592 2.610 0 40 JFAB COc1cc2c(=O)c(-c3ccc(OC(C)=O)cc3)coc2cc1OC(=O)C[C@@H](OC)C(=O)O 263583577 LDVCXBOYCFFTMG-HXUWFJFHSA-N 456.403 2.789 0 40 JFAB CCOC(=O)C1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3c(C)cc(C)cc3C)C2)CC1 408561650 UPHVZJJGISFTDO-FQEVSTJZSA-N 450.601 2.814 0 40 JFAB COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(I)cc2)C1=O 409221208 MPNKJIKCSISGCE-XNTDXEJSSA-N 477.258 2.831 0 40 JFAB COCCn1c(NC(=O)Cc2ccc(C)c(OC)c2)c(NCc2ccccc2)c(O)nc1=O 524022848 BWHHSTXVECPFLS-UHFFFAOYSA-N 452.511 2.706 0 40 JFAB COc1cc(CN(C)C[C@@H](O)Cn2ccc3ccccc32)ccc1OCCN1CCOCC1 585271018 DCLMKUMXRVPFLB-HSZRJFAPSA-N 453.583 2.854 0 40 JFAB Cc1cc(C)cc(C(=O)N2CCC[C@@H](C(=O)NCc3cccc([C@@]4(C)NC(=O)NC4=O)c3)C2)c1 1115944173 DYPDUXZXKJOKQE-NIYFSFCBSA-N 462.550 2.527 0 40 JFAB COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)cc1Cl 1262893 KELOKGYVHMDMDD-UHFFFAOYSA-N 483.015 2.557 0 40 JFAB Cc1cc(OCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)c2c(C)c(Cc3ccccc3)c(=O)oc2c1 2118181 GPMMRLLQKFUEIU-VWLOTQADSA-N 494.544 2.721 0 40 JFAB biogenic O=C(COC(=O)CCNS(=O)(=O)c1c(Cl)cccc1Cl)Nc1ccc2c(c1)OCO2 3420758 OOUYFDVMTNTPSQ-UHFFFAOYSA-N 475.306 2.572 0 40 JFAB O=C(CN1C[C@@H](C(=O)N2CCCCC2)Oc2ccccc21)Nc1ccc(N2CCOCC2)cc1 9206944 YERXFWUEQURVNY-DEOSSOPVSA-N 464.566 2.742 0 40 JFAB Cc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3ccc(N4CCOCC4)cc3)n2C)cc1 9264466 MQIZNQVQEOGKFW-UHFFFAOYSA-N 480.594 2.872 0 40 JFAB C[C@@H](NC(=O)c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1)c1ccc(-n2ccnc2)cc1 9317685 YSOHEJZAVVUORP-UTKZUKDTSA-N 454.552 2.821 0 40 JFAB O=C(Cn1c(=O)cnc2ccccc21)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 9413938 JWQQRTSTWZPMBQ-UHFFFAOYSA-N 492.513 2.607 0 40 JFAB COCCN(CC(=O)Nc1cccc(C)c1C)C(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 9619153 UOIZCMBRQNXJLX-IBGZPJMESA-N 481.549 2.541 0 40 JFAB CN(C(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1)[C@H]1CCS(=O)(=O)C1 9714138 OXKVACFOMSHHSR-INIZCTEOSA-N 477.995 2.777 0 40 JFAB COc1ccc(NC(SCC(=O)N2[C@@H](C)CCC[C@@H]2C)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9973648 XTADELWNYIYATN-GJZGRUSLSA-N 474.583 2.892 0 40 JFAB CCNS(=O)(=O)c1ccc(C(=O)O[C@H]2CCCCN(C(=O)c3ccc(F)cc3)C2=O)cc1 10911030 NSUKJYFJBGDCRY-IBGZPJMESA-N 462.499 2.502 0 40 JFAB COc1ccc(-c2cc(C(=O)OCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)c3ccccc3n2)cc1 11397910 LSEJOZJEFRLPIE-KRWDZBQOSA-N 468.531 2.713 0 40 JFAB Cc1ccc(NS(=O)(=O)c2ccc(N3C(=O)[C@H](C)CS3(=O)=O)cc2)cc1Br 11858211 OPNYJBIRCHELLT-GFCCVEGCSA-N 473.370 2.871 0 40 JFAB CC1CCN([C@@H](CNS(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2)c2ccccc2)CC1 11998421 DTLUIAMHHIFOMP-QFIPXVFZSA-N 491.635 2.505 0 40 JFAB O=C(Cn1ncc(=O)c2ccccc21)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 12557291 OLZQRZLRSXZSKT-UHFFFAOYSA-N 492.513 2.607 0 40 JFAB CCS(=O)(=O)N1CCC(C(=O)Nc2ccc(S(=O)(=O)N3[C@H](C)CCC[C@H]3C)cc2)CC1 12973584 QLJYAZQNMPSVIY-IAGOWNOFSA-N 471.645 2.638 0 40 JFAB COCCCNC(=O)c1ccccc1SCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O 13075374 LJCVUCJJIBEGFR-UHFFFAOYSA-N 468.579 2.982 0 40 JFAB Cc1c(C)c2ccc(OCC(=O)N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)c(C)c2oc1=O 13606887 SQUSMCPNYQTRHW-QHCPKHFHSA-N 492.528 2.608 0 40 JFAB CCOC(=O)c1sc(NC(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)nc1C 14239949 SEUWONSCLZGLEZ-UHFFFAOYSA-N 451.570 2.984 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCN(Cn3nc(C4CC4)n(C4CC4)c3=S)CC2)cc1 14244928 QHRINGBSNBEZAU-UHFFFAOYSA-N 463.629 2.989 0 40 JFAB O=S(=O)(NCc1cc(Cl)c2c(c1)OCCCO2)c1ccc(S(=O)(=O)N2CCCC2)cc1 14252327 WAYMLLRQIKNQFX-UHFFFAOYSA-N 486.999 2.764 0 40 JFAB Cc1csc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCCC2)n1 15007250 RVVDFIGUYGUZDG-UHFFFAOYSA-N 450.586 2.715 0 40 JFAB COc1cc(NC(=O)CN2CCCN(Cc3ccccc3Cl)S2(=O)=O)cc(OC)c1 15725789 HPCDSOIZNGYXNE-UHFFFAOYSA-N 453.948 2.748 0 40 JFAB COc1cc(OC)cc([C@@H](NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c2nccn2C)c1 16471493 UHGRTXLHIIMCNM-HSZRJFAPSA-N 498.605 2.744 0 40 JFAB Cc1ccc(C)c2[nH]c(=O)c(CN(C[C@H]3CCCO3)C(=S)NCCCN3CCOCC3)cc12 19824221 CRAVEQVOQGGLAF-OAQYLSRUSA-N 472.655 2.723 0 40 JFAB COCCn1nnnc1[C@H](c1cc2cc(C)cc(C)c2[nH]c1=O)N1CCN(C2CCCCC2)CC1 19973141 FKRYJFWETOASBZ-DEOSSOPVSA-N 479.629 2.818 0 40 JFAB O=C1/C(=C/N[C@@H]2CCS(=O)(=O)C2)c2ccccc2C(=O)N1c1ccc(Br)cc1 20518463 GAIOOVXFWPKVPE-XWAFYUISSA-N 461.337 2.754 0 40 JFAB COC(=O)[C@@H]1[C@@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C/c3ccc(OC(C)C)cc3)c(=O)n12 20549902 LSTRBEJFPJHQQQ-ZOPQSODPSA-N 464.543 2.646 0 40 JFAB CCOC(=O)c1oc2ccc(S(=O)(=O)Nc3cc4c(cc3OC)n(C)c(=O)n4C)cc2c1C 21042534 QRJZECQRTHSKLW-UHFFFAOYSA-N 473.507 2.918 0 40 JFAB Cc1cccc(C)c1NC(=O)CNC(=O)[C@@H](C)OC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1 21331325 NAEXFOILYDPRLB-GOSISDBHSA-N 483.540 2.981 0 40 JFAB Cc1nc(SCC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)n(C[C@H]2CCCO2)c1C 21569074 GKHGBXJARCOWBX-CYBMUJFWSA-N 456.490 2.943 0 40 JFAB O=C1C[C@@H](N2CCN(S(=O)(=O)c3ccccc3F)CC2)C(=O)N1c1ccc2ccccc2c1 21817743 NYPXVMJGMRJQOC-OAQYLSRUSA-N 467.522 2.617 0 40 JFAB COCc1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)[nH]c(=O)c1CCc1ccccc1 22448730 VOCLDJUBVABJLP-UHFFFAOYSA-N 462.550 2.752 0 40 JFAB O=C(NCCc1ccccn1)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)s2)C1 22507798 PNMVIVMKDNSBJJ-ZDUSSCGKSA-N 458.403 2.665 0 40 JFAB CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N(C)[C@@H](C)c3ccc(F)c(F)c3)cc2)CC1 23504990 KQEBQRHQCDWKLL-HNNXBMFYSA-N 465.522 2.651 0 40 JFAB O=C(Cn1c(=O)[nH]c(=O)c2ccccc21)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 23967726 GPPIVKPYGUQRDX-UHFFFAOYSA-N 490.510 2.902 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cnn(-c4ccc(C)cc4)c3C)CC2)cc1 29509071 LWPAGIHNOIIBGK-UHFFFAOYSA-N 454.552 2.644 0 40 JFAB O=S(=O)(c1ccc(S(=O)(=O)N2CCSc3ccc(Cl)cc32)cc1)N1CCOCC1 32809778 AFSACIZRGKRIAX-UHFFFAOYSA-N 475.013 2.662 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)/C=C/c3cccc(F)c3)CC2)c(C)c1 32859661 XJAYCLCDWSOMKT-VQHVLOKHSA-N 460.527 2.532 0 40 JFAB Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)Nc1cc(C(F)(F)F)ccc1N(C)C 32892870 GTYMCSVQYSWSSY-UHFFFAOYSA-N 453.465 2.571 0 40 JFAB CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)Cc2nc3nc(C)cc(C)n3n2)sc2c1CCCC2 32922063 OGDBJHFGFHCFQF-AWEZNQCLSA-N 485.566 2.971 0 40 JFAB CC(=O)Nc1ccc(C(=O)NCCN2C(=O)S/C(=C/c3ccc4c(c3)OCO4)C2=O)cc1 33462692 SMLPBGBVOZXZFX-YBFXNURJSA-N 453.476 2.840 0 40 JFAB COC(=O)c1ccc(CN2C(=O)N/C(=C/c3cc(Cl)cc(OC)c3O[C@H](C)C(=O)O)C2=O)o1 34868891 WMPKHFGEUGAILZ-FBWGLTFQSA-N 478.841 2.673 0 40 JFAB C[C@H](NC(=O)CN1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)c1ccccc1 34878935 PUSHNOYBBAQZAD-INIZCTEOSA-N 455.502 2.889 0 40 JFAB O=C(CN1CCN(C(=O)c2ccccc2Cl)CC1)Nc1cc(Cl)ccc1-n1cncn1 35413557 TVIMEWVCIRABLX-UHFFFAOYSA-N 459.337 2.971 0 40 JFAB COc1ccc(CN(C)CC(=O)Nc2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)cc1OC 36066097 UZZQYCLXHHSICG-QZTJIDSGSA-N 491.610 2.572 0 40 JFAB NC(=O)[C@H]1CC(C(=O)Nc2ccccc2C(=O)NCCc2ccccc2)=NN1c1ccccc1 40052095 XWGKHYZKFKARHD-HSZRJFAPSA-N 455.518 2.718 0 40 JFAB CS(=O)(=O)c1ccc(Br)c(S(=O)(=O)NC[C@H](c2ccco2)N2CCCC2)c1 48308915 XWAPJVUGMNZLLI-OAHLLOKOSA-N 477.402 2.561 0 40 JFAB CCOC(=O)c1c(NC(=O)CN(CCC(=O)OC)Cc2ccccc2)sc(C(=O)NC)c1C 57986366 KHSJJSWYMKPLKY-UHFFFAOYSA-N 475.567 2.597 0 40 JFAB COc1ccc(C)cc1NC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2sccc21 67207228 PHMPPRSVEXJJQS-UHFFFAOYSA-N 479.514 2.957 0 40 JFAB COc1ccc(CCN2C(=O)C[C@H](N3CCN(C/C=C/c4ccccc4)CC3)C2=O)cc1OC 84459857 MXSBDSMZTRWYLV-CJHOVAGGSA-N 463.578 2.705 0 40 JFAB CC[C@H](c1nnnn1Cc1ccc(F)cc1)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 95202038 WTMHGSFINLFDLX-OAQYLSRUSA-N 494.527 2.766 0 40 JFAB CS(=O)(=O)Nc1ccc(/C=C/C(=O)N2CCN(CCOc3ccc(Cl)cc3)CC2)cc1 95348931 GSRZCXYHDLXUKK-NYYWCZLTSA-N 463.987 2.948 0 40 JFAB COc1ccc([C@H]2[C@H](C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c3ccccc3C(=O)N2C)cc1 95479630 CXAKGPODUMBUCD-RPWUZVMVSA-N 493.585 2.612 0 40 JFAB CC1(C)OC[C@H](NC(=O)CCC(=O)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)[C@H](c2ccccc2)O1 104206543 SDTJJRVVRLZXMW-NSSDIGLXSA-N 479.577 2.583 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 222555781 UJEBVGQXMRRKJH-QGZVFWFLSA-N 466.003 2.886 0 40 JFAB COc1ccc(S(=O)(=O)N(C)Cc2nc(-c3cccc(C)c3)no2)cc1N1C(=O)CCC1=O 223231159 QJOSLMAQNRIRPG-UHFFFAOYSA-N 470.507 2.528 0 40 JFAB CCc1ccc(OCCNC(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)cc1 223643100 UANHZPGGENKSKQ-UHFFFAOYSA-N 455.374 2.973 0 40 JFAB CC[C@H](C(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1ccc(C)cc1)S(C)(=O)=O 223863000 MZRLTSLZVWZHLP-OXJNMPFZSA-N 452.598 2.821 0 40 JFAB CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 224067663 YPTIIXYWWLBTDF-HXUWFJFHSA-N 459.612 2.665 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O 224368916 DAIVWPWQWFDBLI-HXUWFJFHSA-N 493.601 2.852 0 40 JFAB O=C(Nc1ccc(N2CCOCC2)cc1)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1 225003309 UOYRIXMVKNTXKD-UHFFFAOYSA-N 461.559 2.843 0 40 JFAB COc1ccc(OC[C@@H](C)NS(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)cc1 225531178 QBKJXHVPKYBALT-CQSZACIVSA-N 462.553 2.853 0 40 JFAB CC1CCN(c2cc(N3CCOCC3)nc(NC(=S)NCc3ccc4c(c3)OCO4)n2)CC1 226012219 GSHKOTNXNTUOIF-UHFFFAOYSA-N 470.599 2.765 0 40 JFAB CCCn1c(=O)oc2cc(NC(=O)CN3CCN(C(C)=O)[C@@H](c4ccccc4OC)C3)ccc21 257215989 CSOVUMSTKCSQSV-OAQYLSRUSA-N 466.538 2.857 0 40 JFAB CC(C)C[C@]1(O)CCN(C(=O)Cn2cnc3ccccc3c2=O)C[C@@H]1Oc1ccc(F)cc1 257265862 MARFUJJIFNOBFJ-WIOPSUGQSA-N 453.514 2.993 0 40 JFAB O=C(CN1C[C@@H](O)[C@H](Oc2ccc(C(=O)O)cc2)C1)Nc1ncc(Cc2ccccc2F)s1 257320150 VVOUDMWBWAZZTD-WOJBJXKFSA-N 471.510 2.634 0 40 JFAB CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 408667471 UBWXUGCCBJNUEC-HKKHYUGTSA-N 484.549 2.791 0 40 JFAB CC(C)CN1C(=O)C2(CCN(C(=O)[C@@H](N)Cc3ccc(O)cc3)CC2)C[C@@H](O)[C@@H]1c1ccccc1 585284888 IZARDCBXYJCZHZ-GVAUOCQISA-N 479.621 2.861 0 40 JFAB Cc1ccc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2C)cc1 883749 APNFYXCQUWJYBP-UHFFFAOYSA-N 487.607 2.542 0 40 JFAB COc1c2c(cc3c1[C@@H](c1c(O)n(CCc4ccccc4)c(S)nc1=O)N(C)CC3)OCO2 1318040 ABCHSLZINAHDJH-IBGZPJMESA-N 467.547 2.795 0 40 JFAB biogenic COc1ccc(C(=O)[C@H]2[C@@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@@H]3[C@H]3C=CC=NN32)cc1OC 2265568 CTPICXKAIHYEHS-QYRPDUKASA-N 465.893 2.954 0 40 JFAB CN(C(=O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)[C@@H]1CCS(=O)(=O)C1 3279142 GDPODPKDWOVPHW-GOSISDBHSA-N 454.577 2.943 0 40 JFAB O=C(COC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)NCc1ccccc1 3325755 KBYJPTBBNBGRPW-UHFFFAOYSA-N 482.514 2.732 0 40 JFAB CCOc1ccc([C@H]2C(C(=O)Nc3cccnc3)=C(C)Nc3nc(CCCO)nn32)cc1OC 6144555 PUQZUWLZPULOIA-QFIPXVFZSA-N 464.526 2.933 0 40 JFAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccncc3)ccc2N2CCOCC2)cc1 8685534 WZWNAPDZEHDBQJ-UHFFFAOYSA-N 468.535 2.980 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)OCc1csc(NC(C)=O)n1)n2C 8720171 GWCMFIZUDNJBJN-UHFFFAOYSA-N 493.611 2.695 0 40 JFAB O=C(COC(=O)CCNS(=O)(=O)c1ccc(Cl)cc1)Nc1ccccc1OC(F)F 9120498 DBZOWKAXEYDTCK-UHFFFAOYSA-N 462.858 2.792 0 40 JFAB CC(C)Cn1c(S[C@H](C)C(=O)Nc2sc3c(c2C(N)=O)CCC3)nnc1N1CCOCC1 9217677 VDBIJAROVMYXNF-CYBMUJFWSA-N 478.644 2.539 0 40 JFAB Cc1ccc(Cn2nnc3c(=O)n(CC(=O)N4CCC(Cc5ccccc5)CC4)cnc32)cc1 9412646 MRFMORIMUPUIAV-UHFFFAOYSA-N 456.550 2.826 0 40 JFAB O=C(CNC(=O)c1ccc(F)cc1)OCc1ccc(COC(=O)CNC(=O)c2ccc(F)cc2)cc1 9562424 PSCHADFWCOPNDF-UHFFFAOYSA-N 496.466 2.911 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2cc(OC)cc(OC)c2)c1 9666080 NAWNWSBDCBZNAL-UHFFFAOYSA-N 477.583 2.823 0 40 JFAB O=S(=O)(c1ccc(Cl)cc1)N1CCC2(CC1)OCCN2S(=O)(=O)c1cccs1 9708526 LPJQKTWSPBSDSL-UHFFFAOYSA-N 463.002 2.603 0 40 JFAB CCOc1ccc(-n2nnc3c(N4CCN(C(=O)C(=O)c5c[nH]c6ccccc56)CC4)ncnc32)cc1 9851550 QIJNPZCCOLFNBX-UHFFFAOYSA-N 496.531 2.622 0 40 JFAB COc1ccc(NC(=O)[C@@H](OC(=O)c2cccc(C)c2)[C@@H](OC(=O)c2cccc(C)c2)C(=O)O)nn1 9973913 WGMRPRYKNBPGLZ-LEWJYISDSA-N 493.472 2.576 0 40 JFAB COc1ccccc1N1CCN(C(=O)C2CCN(S(=O)(=O)c3cc(F)ccc3OC)CC2)CC1 10323832 PUHCSQCFLGQLLB-UHFFFAOYSA-N 491.585 2.592 0 40 JFAB COc1ccc(Cl)cc1NC(=O)CSc1nc(-c2ccco2)nc2c1c(=O)n(C)c(=O)n2C 11758265 JCHKOWNZJSINFZ-UHFFFAOYSA-N 487.925 2.680 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(S[C@@H](C)C(=O)NC[C@H]1CCCO1)n2CC 12544429 UMQYBLSNBUKPJJ-JKSUJKDBSA-N 468.645 2.863 0 40 JFAB C[C@@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(C(N)=O)cc2)cc1 12551963 OMCJIJKKBLNXKS-HUUCEWRRSA-N 451.570 2.538 0 40 JFAB CNS(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)c2cc(C)n(-c3nccs3)c2C)cc1 12643525 ZOCYEBQHGQKIOK-RMKNXTFCSA-N 459.549 2.898 0 40 JFAB COc1ccc(CC(=O)Oc2ccc(C)cc2Br)cc1S(=O)(=O)N1CCOCC1 12852291 GTWCFBXEPAEMAL-UHFFFAOYSA-N 484.368 2.935 0 40 JFAB C[C@@H](c1ccccc1)n1c(SCC(=O)N2CCC(C(N)=O)CC2)nc2ccccc2c1=O 12971279 ZZYZDODZZWRBSD-INIZCTEOSA-N 450.564 2.822 0 40 JFAB O=C(CN1CCN(S(=O)(=O)Cc2ccccc2)CC1)N(Cc1ccccc1)Cc1ccco1 12993145 RSOIPYMQLGFSJF-UHFFFAOYSA-N 467.591 2.956 0 40 JFAB CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CN1C(=O)N[C@]2(C[C@@H](C)CC(C)(C)C2)C1=O 13021276 BNYPFGNKZYTQGQ-PSLXWICFSA-N 464.513 2.889 0 40 JFAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C[C@H](O)COCc3cccs3)CC2)c1C 13146090 BASCQTZMKLKQTP-FQEVSTJZSA-N 452.642 2.866 0 40 JFAB CCC[C@@H](C(=O)NC1CCCC1)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccccc1 13502731 CJCPCIRSZYVANM-NRFANRHFSA-N 461.584 2.814 0 40 JFAB CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(OC)cc2)C1)C(=O)Nc1cccnc1 13627363 LHSDEEDHIXRJME-SPEDKVCISA-N 488.610 2.661 0 40 JFAB C[C@H](O)CN(C[C@@H](C)O)c1nc2sc3c(c2c(=O)n1-c1cccc(Cl)c1)CCN(C)C3 13776103 ZBPCTNGCKPUVSG-OKILXGFUSA-N 463.003 2.657 0 40 JFAB CCn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCC(=O)Nc1cc(F)ccc1F 13956750 LATTVPIIBCTVTF-UHFFFAOYSA-N 475.477 2.966 0 40 JFAB O=C(c1ccc(OCC(F)(F)F)nc1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 14319200 SVVANYWUTDGSHU-UHFFFAOYSA-N 461.437 2.699 0 40 JFAB COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4nc(C)cc4C)cc3)CC2)c1 15091851 SKCAODVHBXAFGA-UHFFFAOYSA-N 484.578 2.653 0 40 JFAB COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)c1 15607173 HIEKGTOPISHQGE-HMFYCAOWSA-N 458.580 2.867 0 40 JFAB COc1ccccc1C(=O)N[C@@H](CCSC)C(=O)NCc1ccc(N2CCCC2=O)cc1 16514812 VRXVGODPOWMTTC-FQEVSTJZSA-N 455.580 2.990 0 40 JFAB CC1=NN(C)C(=O)[C@@H]1[C@@]1([C@H]2C(=O)N(c3ccccc3)N=C2C)C(=O)N(c2ccccc2)N=C1C 16607793 SNRURDVXAXBPNU-OTPAQWSUSA-N 456.506 2.899 0 40 JFAB CCOC(=O)C1=C(COC(=O)C[C@H]2Sc3ccccc3NC2=O)NC(=O)N[C@H]1c1ccccc1 16699308 PDILTEYPIIKVQM-NQIIRXRSSA-N 481.530 2.904 0 40 JFAB O=C(NCc1ccc2c(c1)OCO2)c1sccc1S(=O)(=O)N1CCN(c2ccccc2)CC1 16845542 CMLLTKZGFIRUEL-UHFFFAOYSA-N 485.587 2.918 0 40 JFAB COc1ccc(CCNC(=O)Cn2c(=O)n(Cc3ccccc3)c(=O)c3ccccc32)cc1OC 20130887 FHHBIJUDMKGEMG-UHFFFAOYSA-N 473.529 2.588 0 40 JFAB O=C(NCc1nnc2ccc(C(F)(F)F)cn12)[C@H]1CCCCN1S(=O)(=O)c1ccccc1 22423527 BITYGMZIXGVDLQ-MRXNPFEDSA-N 467.473 2.608 0 40 JFAB Cc1nc2c(cc1C(=O)Nc1ncc(Cc3ccc(S(N)(=O)=O)cc3)s1)c(C)nn2C 32933142 FHUWHGIEQURNSV-UHFFFAOYSA-N 456.553 2.532 0 40 JFAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)COC(=O)CCNS(=O)(=O)c1ccc2ccccc2c1 40161878 FLWZNAXDBPQVGC-QGZVFWFLSA-N 495.557 2.815 0 40 JFAB CCOc1ccccc1[C@H]1NC(=O)NC(CN2CCN(c3ccccc3C)CC2)=C1C(=O)OC 57415792 GXZDZBZHNDQRGO-XMMPIXPASA-N 464.566 2.997 0 40 JFAB COc1ccc(S(=O)(=O)c2cnc(N3CCN(c4ccccc4)CC3)nc2N)cc1Cl 67336085 XLLFTRUHGWESJI-UHFFFAOYSA-N 459.959 2.880 0 40 JFAB O=C(Cn1c(=O)n(CCc2cccs2)c(=O)c2ccccc21)N1CCN(c2ccccc2F)CC1 67689510 QDMAZDHDXCAEBQ-UHFFFAOYSA-N 492.576 2.955 0 40 JFAB COCc1nc(-c2ccc(NC(=O)CN3C=Cc4cc(OC)c(OC)cc4CC3=O)cc2)n[nH]1 95479606 KELHUDDUORPZSR-UHFFFAOYSA-N 463.494 2.629 0 40 JFAB CC(=O)CC(=O)C[C@]1(O)Cc2c(c(O)c3c(O)cc(O)cc3c2CC=C(C)C)C(=O)[C@H]1OC(C)=O 96086684 JRIXXIVDDHYRRL-FTJBHMTQSA-N 484.501 2.805 0 40 JFAB biogenic COc1ccc(CNC(=O)[C@@H]2CCC[C@@H](NCc3ccc(OC)nc3)CN(C)C(=O)C2)cc1 96113459 ZUZPNPLHBCGMBW-NHCUHLMSSA-N 454.571 2.522 0 40 JFAB biogenic,in-vitro O=c1cccc2n1C[C@@H]1C[C@@H]2CN(c2nc(Nc3ccc(Cl)cc3)nc(N3CCOCC3)n2)C1 100165512 XFOFGEBWWSZCKF-IAGOWNOFSA-N 479.972 2.891 0 40 JFAB O=C(O)CCCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@H](c2ccccc2)c2sc(=O)[nH]c2S[C@H]31 100902086 RWVOQWRAWNRIMW-YEIWLDHTSA-N 470.572 2.775 0 40 JFAB CC(C)C[C@@H](C(=O)O)N1C(=O)[C@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5cccnc5)[C@H]34)[C@@H]2C1=O 100922332 BDHMULYMCDXLER-OGPUOEQFSA-N 499.614 2.804 0 40 JFAB NS(=O)(=O)c1ccc(OCCOC(=O)C23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)cc1 103302905 NAMUDNCELCFDEN-CXTCDGGRSA-N 458.374 2.990 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1cccc(CN2CCOCC2)c1 216422988 MUDRYWKHGOGXLI-UHFFFAOYSA-N 459.568 2.564 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O 222978918 XTTAQGGEZPCNEP-GOSISDBHSA-N 493.601 2.934 0 40 JFAB O=C(NC[C@@H]1COc2ccccc2O1)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 225264611 CHHACMMXHWYPCU-GOSISDBHSA-N 464.971 2.838 0 40 JFAB Cc1cccc(CN(C(=O)CN(c2ccc(F)c(F)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1 225507251 UIPLRGSAWCQMOK-KRWDZBQOSA-N 481.565 2.981 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)C2)c1 225920838 QGBFNIPQVKBAHF-LJQANCHMSA-N 493.651 2.902 0 40 JFAB CC(=O)N1CCC(C(=O)N(C)[C@H]2CC[C@@]3(CCO)C[C@H](c4ccccc4)C[C@](C)(O3)[C@@H]2O)CC1 257327970 XDPOFNMBWYHZHF-XCYZDHOTSA-N 472.626 2.701 0 40 JFAB Cc1ccccc1CN(CC(=O)NCCCN1CCOCC1)S(=O)(=O)c1ccc(Cl)cc1 408624326 SIGQZDCSFJFNBU-UHFFFAOYSA-N 480.030 2.678 0 40 JFAB Cc1ccccc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2Cl)C1 408652612 GFHFYQQRZZWOIN-ZDUSSCGKSA-N 464.305 2.977 0 40 JFAB COCC(=O)N1CCN(C[C@]2(O)CC[C@@H](C(C)(C)C)CC2)C[C@](O)(COc2cccc(F)c2F)C1 585287337 MTMHNDRKDMLFLO-JSRBVGTNSA-N 498.611 2.833 0 40 JFAB O=C(N[C@@H](c1ccccc1)c1nn[nH]n1)c1csc(S(=O)(=O)N2CCc3ccccc3C2)c1 622611677 IDWAQMIJNJOFDH-FQEVSTJZSA-N 480.575 2.528 0 40 JFAB CS(=O)(=O)Nc1ccc(-c2nnc(SCC(=O)N3CCOCC3)n2C2CCCCC2)cc1 904719 QJCKVKVVAFSIAX-UHFFFAOYSA-N 479.628 2.773 0 40 JFAB Cn1c(=O)c2c(nc(NC[C@H](O)c3ccccc3)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O 2344819 DWQQZOPELXYTSK-KRWDZBQOSA-N 474.348 2.934 0 40 JFAB CC[C@@H](C)NC(=O)CSC1=Nc2ccccc2C2=N[C@H](CCC(=O)NCc3ccco3)C(=O)N12 2967589 ZIWHSZFUPVEOOO-DNVCBOLYSA-N 481.578 2.983 0 40 JFAB O=c1c2ccccc2nnn1CSc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12 3259293 YNBAPHAOSODMNN-UHFFFAOYSA-N 453.487 2.888 0 40 JFAB COC(=O)[C@](C)(NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c1ccccc1 6005338 MIIRPCCNBGCALP-QMHKHESXSA-N 450.532 2.816 0 40 JFAB COc1ccc(N2CCn3c2nc2c3c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2C)c(OC)c1 9243286 PSNUWBDTGDCFLQ-UHFFFAOYSA-N 467.913 2.767 0 40 JFAB O=C([C@H]1CCCN(S(=O)(=O)c2cccs2)C1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 9256142 SVFMZHVBMOEZOR-INIZCTEOSA-N 474.608 2.656 0 40 JFAB CCCc1nc(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(=O)n(C)c(=O)n(C)c2n1 9382347 CXTOGITUNPYVLH-UHFFFAOYSA-N 483.472 2.609 0 40 JFAB O=C(CSc1nnc(-c2cnccn2)n1Cc1ccco1)Nc1ccc2c(c1)OCCO2 9424534 AMTUYNDKIQDXAT-UHFFFAOYSA-N 450.480 2.878 0 40 JFAB O=C(CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CCN(c2ccccc2Cl)CC1 9468547 KEEBZGUZATVREA-UHFFFAOYSA-N 495.020 2.524 0 40 JFAB CN(C)S(=O)(=O)c1ccc(NC(=O)COc2ncnc3ccc(Br)cc23)cc1 9512527 BGDXBBOEFAVOQF-UHFFFAOYSA-N 465.329 2.660 0 40 JFAB C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)N3CCC(C(=O)N4CCCCCC4)CC3)cc2)C[C@@H](C)O1 9516142 ACQFPVWZIRGHHE-WOJBJXKFSA-N 491.654 2.739 0 40 JFAB COc1ccc2nc(SCC(=O)Nc3ccc(Cl)c(S(=O)(=O)N4CCOCC4)c3)[nH]c2c1 9662881 SEEVLOREFCSOQR-UHFFFAOYSA-N 496.998 2.977 0 40 JFAB CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1OCC(=O)Nc1cccc(NC(C)=O)c1 9761830 KSFMKONYDBYPCV-UHFFFAOYSA-N 464.478 2.694 0 40 JFAB O=C1COc2ccc(C(=O)COC(=O)c3ccccc3SCC(=O)N3CCCC3)cc2N1 10021824 LUHYOSZHQFNOQE-UHFFFAOYSA-N 454.504 2.772 0 40 JFAB O=C(COC(=O)c1c(F)cccc1Cl)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 10646649 NQGYKWDSMGJETP-UHFFFAOYSA-N 491.324 2.949 0 40 JFAB O=C(NCCCN1C(=O)NC2(CCCC2)C1=O)c1nc(-c2cccs2)n(-c2ccccc2)n1 11542435 SOULVZDGFBAPBX-UHFFFAOYSA-N 464.551 2.980 0 40 JFAB O=C(CSc1ncnc2c1nnn2Cc1ccc(F)cc1)Nc1ccc2c(c1)OCCO2 11758487 KPDPYGIRONGPCR-UHFFFAOYSA-N 452.471 2.911 0 40 JFAB COc1ccc(CCNC(=O)CSc2ncnc3c2nnn3Cc2ccc(F)cc2)cc1OC 11758503 VQAXBJAWIZLJJM-UHFFFAOYSA-N 482.541 2.877 0 40 JFAB CSCC[C@H](C(=O)NCC1(N2CCOCC2)CCCCC1)N1C(=O)c2ccccc2C1=O 12844736 CSNQRORZZPTFOJ-HXUWFJFHSA-N 459.612 2.556 0 40 JFAB CC(C)(C)C(=O)COC(=O)c1ccccc1SCC(=O)Nc1cccc(S(N)(=O)=O)c1 12975824 HXEKVSPYNFYNJS-UHFFFAOYSA-N 464.565 2.837 0 40 JFAB COc1ccc(CN(C)CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)cc1OC 13057346 XZHLAOBWKRUETM-UHFFFAOYSA-N 455.964 2.678 0 40 JFAB COc1ccc(CCn2nnnc2[C@H](C(C)C)N2CCN(C(=O)c3ccco3)CC2)cc1OC 13505550 YBIWTLZIAGJNEP-QFIPXVFZSA-N 468.558 2.681 0 40 JFAB COCCNC(=O)[C@@H](c1ccco1)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21 13508519 MMIDPPLKDXMVFQ-HSZRJFAPSA-N 465.485 2.696 0 40 JFAB O=C(C1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1)N1CCC(Cc2ccccc2)CC1 13513490 WHBXWEJRCNWUEW-UHFFFAOYSA-N 494.621 2.544 0 40 JFAB C[C@@H](Sc1n[nH]c(=O)n1CCc1ccccc1)C(=O)N1CCN(Cc2ccccc2)CC1 14017201 GBSIDYRJFVNPIS-LJQANCHMSA-N 451.596 2.639 0 40 JFAB Cc1ccc(N(Cc2nnc(SCC(=O)N[C@H]3CCCC[C@@H]3C)n2C)S(C)(=O)=O)cc1 15019673 STWVBENJYNLBDP-WMZOPIPTSA-N 465.645 2.877 0 40 JFAB CCN(CC)S(=O)(=O)c1cc(NCC(=O)NCC(=O)Nc2cc(C)ccc2OC)ccc1C 15335511 DIDHRZVQVUZYEE-UHFFFAOYSA-N 476.599 2.509 0 40 JFAB CCOC(=O)N1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)CC1 15563198 IWGXUUFCUYFDPM-UHFFFAOYSA-N 457.980 2.819 0 40 JFAB COc1ccc(C(=O)N[C@H](C)c2ccc(Br)cc2)cc1S(=O)(=O)N1CCOCC1 15621346 ISUQMYKLWSANON-CQSZACIVSA-N 483.384 2.970 0 40 JFAB CCN1c2ccccc2-c2nc(SCC(=O)NCc3ccc4c(c3)OCO4)ncc2S1(=O)=O 15731775 QTWMPCIGILQWSQ-UHFFFAOYSA-N 484.559 2.809 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)N[C@H](C)c3ccc(-n4cncn4)cc3)cc2)C[C@@H](C)O1 18158650 NOHWWTRXYZBJKL-FGTMMUONSA-N 469.567 2.556 0 40 JFAB CCc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)NC[C@H]3CCCO3)cc2c1 19823009 GNPXSNPTZPBESD-JOCHJYFZSA-N 472.655 2.668 0 40 JFAB CCOC(=O)C1=C(CS(=O)(=O)c2ccc(C)c(C)c2)NC(=O)N[C@@H]1c1ccccc1OC 20328517 UXNDQEWCVPILNI-OAQYLSRUSA-N 458.536 2.957 0 40 JFAB COc1cc(C(=O)NCCCn2ccnc2)c(N(Cc2ccccc2)S(C)(=O)=O)cc1OC 22253724 OOVZUHWBNGIBIP-UHFFFAOYSA-N 472.567 2.687 0 40 JFAB CCc1nc2sc([C@H](c3cccc(Br)c3)N3CCN(CCO)CC3)c(O)n2n1 22854600 UZFICQVYXUAZDB-INIZCTEOSA-N 466.405 2.521 0 40 JFAB COc1cc(Br)c(CN2CCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1OC 24193361 DDXBYRPLQFVUKW-UHFFFAOYSA-N 474.377 2.578 0 40 JFAB O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCN(c2ccccc2O)CC1 26526819 OQHNKCKLBCYGEO-UHFFFAOYSA-N 457.596 2.848 0 40 JFAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CN(Cc2cc(OC)ccc2OC)C2CC2)C1=O 27604579 OAOPLNXRRTVPMS-VWLOTQADSA-N 466.538 2.557 0 40 JFAB Cc1ccc(-c2noc([C@@H](C)N3CCN(C(=O)c4ccc(NS(C)(=O)=O)cc4)CC3)n2)cc1 29281686 KUPHZFRZBCSYEY-QGZVFWFLSA-N 469.567 2.936 0 40 JFAB Cc1nc2c(C(=O)NCCCn3ccnc3)nc(-c3ccccc3)cc2n1[C@@H]1CCS(=O)(=O)C1 32616388 HMNZVFJQZXWTNK-LJQANCHMSA-N 478.578 2.783 0 40 JFAB CCOC(=O)/C=c1\s/c(=C/c2ccc(C(F)(F)F)cc2)c(=O)n1CC(=O)NCC1CCCCC1 33527805 BVPDIPKPOVWLNG-VVPWPQJISA-N 496.551 2.798 0 40 JFAB CC(C)CCn1c(=O)c2ccccc2n(CC(=O)N2CCN(c3ccccc3F)CC2)c1=O 57526106 QITNRELSMXIBGF-UHFFFAOYSA-N 452.530 2.697 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)N(CC(F)(F)F)C3CC3)CC2=O)cc1 58247909 CTSMNKCGOYQJCF-CQSZACIVSA-N 461.506 2.623 0 40 JFAB C[C@]12CC[C@H](OC(=O)CCC(=O)O)C[C@@H]1CC[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@]12O 118918012 DCFUKJVLJQIHDB-XAODWAIKSA-N 490.593 2.991 0 40 JFAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)Nc1ccc(C)c(N2CCCC2=O)c1 222597317 XBWITEYNFCKITF-UHFFFAOYSA-N 459.568 2.952 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O 222698281 KCPPBGSMOWKNFU-AWEZNQCLSA-N 472.394 2.923 0 40 JFAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCSc3ncn[nH]3)cc2)cc1Cl 222732423 LQTIYQJZQJCDAW-UHFFFAOYSA-N 497.986 2.555 0 40 JFAB COc1ccc(S(=O)(=O)NCCOc2ccccc2OC)cc1I 223982830 NVNZYYBTZIYWHJ-UHFFFAOYSA-N 463.293 2.666 0 40 JFAB C[C@@H](C(=O)NCc1ccccc1CN1CCCCC1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 224827195 SLKFFOZQZGAMNW-IBGZPJMESA-N 487.622 2.915 0 40 JFAB COc1ccc(CCCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1OC 225538435 IVYYWKPVUSOXCU-GOSISDBHSA-N 464.559 2.993 0 40 JFAB O=C(C[C@@]1(COc2ccc(F)cc2)CCCN(C(=O)Cc2cccnc2)C1)N1CCOCC1 257206267 BCQQBTQYQYCHME-VWLOTQADSA-N 455.530 2.700 0 40 JFAB COc1ccc(CCNC(=O)[C@@H]2CN(C)C[C@@H]2c2ccc(CNCc3cnc(OC)nc3)cc2)cc1 257334818 YHMMQKCORVFRPC-CLJLJLNGSA-N 489.620 2.788 0 40 JFAB Cc1cc(Br)ccc1NC(=O)COC(=O)[C@H](C)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408655632 HXCMVCWBJYFMQD-NUTGUDPMSA-N 463.328 2.659 0 40 JFAB O=C(CNC(=O)CNC(=O)OCc1ccccc1)NCC(=O)Nc1ccc2c(c1)oc1ccccc12 409000471 WTHMMPNTQIFVEN-UHFFFAOYSA-N 488.500 2.683 0 40 JFAB COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc(Br)c1O 409201742 NUFCWVUUSRQKHC-VGOFMYFVSA-N 464.247 2.834 0 40 JFAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)ccc1OCC(=O)O 409222050 BQNUEBNLGWAFRH-CAOOACKPSA-N 460.439 2.973 0 40 JFAB O=C1N[C@@H](CC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@@H]45)[C@@H]32)C(=O)N1Cc1ccccc1 524729227 KKKMURGQCMALKI-IJELJUKBSA-N 462.594 2.919 0 40 JFAB biogenic CC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)Cn3cncn3)Cc3ccccc31)N2CC1CC1 643577555 TZHVMWSCXIULPE-PKTZIBPZSA-N 450.587 2.697 0 40 JFAB Cc1cc(O[C@@H](C)C(=O)Nc2ccc(C(=O)N3CCNC(=O)C3)cc2)c2c(C)c(C)c(=O)oc2c1 1565524965 TWNHWILGJWZACE-KRWDZBQOSA-N 477.517 2.696 0 40 JFAB COCCNC(=O)[C@H]1C[C@@H](NCc2ccc(F)cc2F)[C@H](c2cnc(-c3ccccc3)[nH]2)[C@@H]1O 2332241893 CXVMSKARDQNMFC-CVNLYIMZSA-N 470.520 2.740 0 40 JFAB CC(C)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1cccc2ccccc12 850079 AEZZDPHKXMCIQN-INIZCTEOSA-N 454.552 2.765 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccnn3CC)c(=O)n2[C@H]1c1ccc(Cl)cc1 2788262 HIPOPVQFZOWDDB-WPNIOXTASA-N 456.955 2.668 0 40 JFAB COc1ccccc1N(CCC(N)=O)C(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1 8704486 DUJORVDHZULRQD-UHFFFAOYSA-N 459.568 2.700 0 40 JFAB CCn1cc(C(=O)N[C@@H](CC(C)C)C(=O)NCCc2ccc(O)cc2)c(=O)c2cc3c(cc21)OCO3 8878781 KQCURNADTKUHDC-NRFANRHFSA-N 493.560 2.959 0 40 JFAB biogenic CN(Cc1cnn(-c2ccccc2)c1)C(=O)CN1C(=O)N[C@](C)(c2cc(F)ccc2F)C1=O 8988669 DIECICKHZRNENW-HSZRJFAPSA-N 453.449 2.576 0 40 JFAB C[C@H](C(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1)n1cnc2c1c(=O)n(C)c(=O)n2C 9156631 YKQOHFASKWYRAK-DYVFJYSZSA-N 480.912 2.619 0 40 JFAB CCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)NCCCn3ccnc3)cc2)cc1 9167216 PANMMFAEMPSHEF-UHFFFAOYSA-N 472.567 2.692 0 40 JFAB CC(C)N(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CN(C)S(=O)(=O)/C=C/c1ccccc1 9223596 WEKFQPLIXNYYMF-BUHFOSPRSA-N 454.552 2.593 0 40 JFAB COc1cc2c(cc1OC)CN(C(=O)CSc1nc3cc(S(=O)(=O)N(C)C)ccc3o1)CC2 9429100 QRVXHOUUOGKNAL-UHFFFAOYSA-N 491.591 2.772 0 40 JFAB CCN(CC(=O)NC(C)C)C(=O)CSc1nc2ccc(Br)cc2c(=O)n1CC 9439303 YVEJLPHVSXOGRZ-UHFFFAOYSA-N 469.405 2.644 0 40 JFAB CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)N(C)CC(=O)Nc3cc(C)on3)cc2)cc1 9468172 KRFRUOVXIPAQMD-UHFFFAOYSA-N 472.523 2.893 0 40 JFAB CN(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)[C@H]1CCS(=O)(=O)C1 9490924 AWNHZHLGCOFNPC-INIZCTEOSA-N 477.995 2.777 0 40 JFAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1 9508056 NXSXKOFZOZNQPM-UHFFFAOYSA-N 451.552 2.654 0 40 JFAB Cc1ccccc1NC(=O)C[C@@H]1C(=O)Nc2ccccc2N1CCOc1ccc(S(N)(=O)=O)cc1 9602487 RHMQAMFTGMIXLJ-HSZRJFAPSA-N 494.573 2.877 0 40 JFAB O=C(COC(=O)C1(c2cccc(F)c2)CCCC1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 9612406 RTEASQHHTIQKLM-UHFFFAOYSA-N 490.553 2.840 0 40 JFAB CC[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N(C)CC(=O)Nc2ccccc2SC)C1=O 9640693 XRZDDVQRSGMFST-HSZRJFAPSA-N 472.542 2.802 0 40 JFAB CCOC(=O)c1cc(NCc2cc(Cl)c(OCC(N)=O)c(OC)c2)ccc1N1CCOCC1 9907738 UXAOFQXHRMBQHK-UHFFFAOYSA-N 477.945 2.838 0 40 JFAB COc1cccc(C(=O)O[C@H](C(=O)Nc2ccncc2)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)O)c1 9973748 VJKJXKWVSNCNGO-LEWJYISDSA-N 494.456 2.573 0 40 JFAB CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)[C@@]12CCC(=O)N1c1ccccc1S2 10672200 GMJZXJWDLPQHPA-QHCPKHFHSA-N 451.504 2.923 0 40 JFAB COc1ccc(Cl)cc1N1C[C@H](C(=O)N2CCC(NS(=O)(=O)c3cccs3)CC2)CC1=O 11450386 OYNXHSZGLSGTNZ-CQSZACIVSA-N 498.026 2.733 0 40 JFAB COc1ccc(-c2nnn(CC(=O)N(c3ccccc3F)[C@H](C)C(=O)NC(C)(C)C)n2)cc1OC 12476514 AKTSLVWIIRBVSS-OAHLLOKOSA-N 484.532 2.833 0 40 JFAB C[C@@H](OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1)C(=O)N(C)Cc1cccc(F)c1 12509387 UCUOHYHSTZYXGQ-QGZVFWFLSA-N 491.585 2.880 0 40 JFAB Cc1nn(C)c2ncc(NC(=O)c3cc(S(=O)(=O)N4CCCCC4)ccc3N3CCOCC3)cc12 12558224 QKWMFBFSRSBILC-UHFFFAOYSA-N 498.609 2.540 0 40 JFAB Cc1nn(C)c(C)c1/C=C/C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1 12808822 BLZITENUPCFDDC-FNORWQNLSA-N 457.383 2.890 0 40 JFAB Cc1nc(SCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)nc(C)c1C 12880640 WCNFPUQEEMLARF-UHFFFAOYSA-N 460.625 2.516 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(c3ccc(-n4nc(C)c(C)c4C)nn3)CC2)c(C)c1C 13009423 NJMVKUMXRCRHKU-UHFFFAOYSA-N 470.599 2.724 0 40 JFAB COc1cccc([C@@H]2c3c(C)nn(C)c3NC(=O)[C@H]2NC(=O)c2ccc(OC)c(OC)c2)c1 13062977 CHYVQXSVNXPPNN-RTWAWAEBSA-N 450.495 2.637 0 40 JFAB COc1ccccc1C[C@H](NC(C)=O)C(=O)NC1CCN(C(=O)Nc2cccc(C)c2)CC1 13085258 INFUJRBGNLKRQE-QFIPXVFZSA-N 452.555 2.864 0 40 JFAB Cc1ccc(NC(=O)c2ccc3c(c2)NC(=O)CCS3)cc1S(=O)(=O)N1CCOCC1 13112786 KQAYXRJWNFYCRX-UHFFFAOYSA-N 461.565 2.703 0 40 JFAB Cc1ccc(NC(=O)CSc2nnnn2-c2ccc(O)cc2)cc1S(=O)(=O)N1CCCCC1 13117337 UEZRFZNMEGEWOG-UHFFFAOYSA-N 488.595 2.582 0 40 JFAB Cc1cccc2c(=O)[nH]c(CSc3nnc(-c4cccc(S(=O)(=O)N5CCOCC5)c4)o3)nc12 13163525 ULFAWLSEVLSDCB-UHFFFAOYSA-N 499.574 2.595 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(F)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 13775325 RDPWUBIQDAPFQB-PZDOZLBDSA-N 482.533 2.955 0 40 JFAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccn3)CC2)Cc2ccco2)cc1 14242367 VXMICBVYCNCLHP-UHFFFAOYSA-N 454.552 2.523 0 40 JFAB COc1cn(CC(=O)Nc2ccccc2F)c(CN2CCN(c3ccccc3)CC2)cc1=O 16974759 ZJFCILROTIMXIC-UHFFFAOYSA-N 450.514 2.957 0 40 JFAB Cc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(CCCN3CCOCC3)CC(=O)N21 20412802 LWVLINXAHYKYJG-RPLLCQBOSA-N 472.589 2.884 0 40 JFAB biogenic O=C(CN1CCN([C@@H](C(=O)O)c2c(-c3ccccc3)[nH]c3ccccc23)CC1)NC[C@H]1CCCO1 20730670 LVQGZOVBNTVDFH-FQRUVTKNSA-N 476.577 2.873 0 40 JFAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)N(CC(C)C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 21589200 ATEUITVURHQLTB-HXUWFJFHSA-N 467.570 2.728 0 40 JFAB O=C(c1cnc2ccccc2n1)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 21892423 AMVIZJMKENEWFT-UHFFFAOYSA-N 450.442 2.795 0 40 JFAB COc1ccc(NC(=O)CCNC(=O)c2ccc3ccccc3c2)cc1S(=O)(=O)N1CCOCC1 23112572 GXJJUPSEQFNPQB-UHFFFAOYSA-N 497.573 2.628 0 40 JFAB C[C@@H](C(=O)NC1CC1)N1CCN(CC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1 23248674 STZRDBVPJVTDDY-LBPRGKRZSA-N 466.426 2.947 0 40 JFAB CCCCn1c(=O)n(C[C@H](O)COc2ccc(Cl)cc2)c(=O)c2c1ncn2Cc1ccco1 25052188 RUQUBXFTYUPXBA-KRWDZBQOSA-N 472.929 2.894 0 40 JFAB COC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CCOc3ccc(C)cc3)cc2)C1 27020420 ANTDTWQJSZCPBY-GOSISDBHSA-N 460.552 2.976 0 40 JFAB O=C(CN1CCN(C(=O)CN2CCC[C@H]2c2ccc3c(c2)OCCCO3)CC1)Nc1ccc(F)cc1 35362410 JKLCFPYEIGDAGN-QHCPKHFHSA-N 496.583 2.907 0 40 JFAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CN2CCN(c3ncccn3)CC2)cc1 36447024 JODXNYNRYNGTLM-XMMPIXPASA-N 456.550 2.985 0 40 JFAB COc1ccc(CCN2CC(=O)N(c3ccc(C)c(Cl)c3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OC 96355810 IVDCPLJSFCUVQL-VQTJNVASSA-N 478.998 2.723 0 40 JFAB COC(=O)Cn1/c(=N/C(=O)c2ccc(-c3ccccc3)cc2)sc2cc(S(N)(=O)=O)ccc21 100876592 GCICAWIESGIKON-BZZOAKBMSA-N 481.555 2.931 0 40 JFAB COC(=O)CSc1nnc(NS(=O)(=O)c2ccc(SC)c(NC(=O)C(C)C)c2)s1 222780069 BKKYLZPPSWAFBR-UHFFFAOYSA-N 476.627 2.920 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(CCC(=O)Nc2cc(S(=O)(=O)NC)ccc2C)cc1 222885956 HTPSFXOYCUZRFB-UHFFFAOYSA-N 467.613 2.505 0 40 JFAB CSc1ccc(S(=O)(=O)NCc2cccc(CN3CCOCC3)c2)cc1C(=O)N1CCCC1 224736033 CWNRQSPQAMEKOZ-UHFFFAOYSA-N 489.663 2.955 0 40 JFAB CN(C)S(=O)(=O)N(CC(=O)NCc1ccccc1CN1CCCCC1)c1ccccc1F 224834554 JPQDFEMJCGXEBZ-UHFFFAOYSA-N 462.591 2.741 0 40 JFAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 225382608 QILYEYYTHZVUJL-HSZRJFAPSA-N 489.638 2.958 0 40 JFAB Cc1nn(C)cc1C(=O)N1CCC(COc2ccc(Cl)cc2)(CC(=O)N2CCOCC2)CC1 257225884 FIFRZQYBZLROIN-UHFFFAOYSA-N 474.989 2.932 0 40 JFAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 261123320 ZOAOBMPJYFIUHK-ROUUACIJSA-N 493.601 2.932 0 40 JFAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCN2CCOCC2)c2cccc(Cl)c2C)cc1 408630581 VFSUPQPAAAPQDD-UHFFFAOYSA-N 466.003 2.601 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)cc3O)c(=O)n2[C@H]1c1ccccc1OCC 408739210 UEKMHDZSVBDBEA-AFHVAHMMSA-N 480.542 2.608 0 40 JFAB COc1ccc(C(=O)OCC(=O)Nc2ccc(C(N)=O)cc2)cc1S(=O)(=O)Nc1ccc(C)cc1 2627303 HYARYXDHTZWNCH-UHFFFAOYSA-N 497.529 2.699 0 40 JFAB CCOC(=O)c1c(C2CC2)csc1NC(=O)COC(=O)c1ccc(S(=O)(=O)N(C)C)cc1 3426688 WSJUQIQZXUKWSG-UHFFFAOYSA-N 480.564 2.848 0 40 JFAB CC1(C)Cc2cccc(OCC(=O)N3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)c2O1 3432727 IWBOQNUTWFKHCZ-LFIBNONCSA-N 456.564 2.924 0 40 JFAB COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)ccc1OCc1ccncc1 4030049 CBUMJIDVWQMLIK-DEDYPNTBSA-N 469.519 2.564 0 40 JFAB COc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NC(=O)Cc4ccccc4)c(=O)n2C3)cc1 4236525 WBRQSFJYYSTXPO-VQTJNVASSA-N 493.585 2.846 0 40 JFAB biogenic,in-vitro O=C(OC[C@@H](O)[C@@H]1OC(c2ccccc2)O[C@H]1[C@H](O)COC(=O)c1ccccc1)c1ccccc1 5249409 LQBNQDOSCXRLCD-LWSSLDFYSA-N 478.497 2.905 0 40 JFAB COc1cc2cc([C@H](c3nnnn3C[C@H]3CCCO3)N3CCc4ccccc43)c(=O)[nH]c2cc1OC 6136478 FZROWPWTZPBPMU-HOYKHHGWSA-N 488.548 2.863 0 40 JFAB CC[C@H](C)N(C(=O)CSc1nnc(Cc2cccc3ccccc23)n1N)[C@H]1CCS(=O)(=O)C1 8824550 LSHNNHIEQQJKQR-LPHOPBHVSA-N 487.651 2.642 0 40 JFAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)N(C)Cc3ccc(OC(F)F)cc3)C2=O)cc1OC 8982805 HQWCMZIJDRLXQM-HSZRJFAPSA-N 477.464 2.731 0 40 JFAB O=C(COc1ccc(F)cc1)NCCn1ncc2c(=O)n(Cc3cccc(C(F)(F)F)c3)cnc21 9016453 RAAIOLZVPQEXOG-UHFFFAOYSA-N 489.429 2.994 0 40 JFAB NS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)NCC(c2ccccc2)c2ccccc2)c1 9114015 ZWSHLVGUVVWEQC-UHFFFAOYSA-N 465.575 2.733 0 40 JFAB COc1ccc(C(=O)N[C@@H]2C(=O)Nc3c(c(C)nn3C)[C@H]2c2ccc(OC)c(OC)c2)cc1OC 9252629 SPBPUTXTFBTJED-YADHBBJMSA-N 480.521 2.646 0 40 JFAB Cc1cccn2c(=O)c3c(nc12)N1CCCCC[C@@H]1[C@@]1(C3)C(=O)NC(=O)N(C2CCCCC2)C1=O 9318830 PVDCIBODRXTEOS-BCHFMIIMSA-N 477.565 2.706 0 40 JFAB O=C(CSc1nc(-c2ccc(Cl)cc2)n[nH]1)NC(=O)NC[C@H]1COc2ccccc2O1 9349292 HTWMTJWJSJLROI-AWEZNQCLSA-N 459.915 2.883 0 40 JFAB O=C(Nc1nc2c(s1)COc1ccccc1-2)c1ccc(S(=O)(=O)N2CCOCC2)cc1 9391390 IDHJRVYZLFTISG-UHFFFAOYSA-N 457.533 2.976 0 40 JFAB Cc1ccc(C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)cc1S(=O)(=O)N1CCCCC1 9507351 LNHSTXLZBXKAHP-UHFFFAOYSA-N 469.485 2.955 0 40 JFAB COc1ccc(NC(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)cc1S(N)(=O)=O 9507638 ZGERNBZFOMUIRW-UHFFFAOYSA-N 499.574 2.973 0 40 JFAB COc1cc(C(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)ccc1OC(F)F 9587388 OFRRKWFWYVKSSA-UHFFFAOYSA-N 472.466 2.578 0 40 JFAB CCN(Cc1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc(C(=O)NCC(F)(F)F)cc1 9594352 PSQHYSKTIZFLQJ-UHFFFAOYSA-N 458.458 2.961 0 40 JFAB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(Cl)c(S(=O)(=O)NCc2cccnc2)c1 9616726 USQBLLMYOQZPNB-UHFFFAOYSA-N 497.964 2.722 0 40 JFAB C[C@@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N1C(=O)N[C@]2(CCCc3sccc32)C1=O 9639208 SZWCPIPTQCONTC-WNSKOXEYSA-N 454.552 2.695 0 40 JFAB C[C@H](c1ccccc1)n1c(SCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)nc2ccccc2c1=O 9715779 NAPCPKOYVBYYPW-AEFFLSMTSA-N 471.604 2.743 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)NCc2ccccc2F)cc1 9745424 WPAVLUJBJRBSBH-IBGZPJMESA-N 461.559 2.500 0 40 JFAB COC(=O)c1ccc(NC(=O)c2nnn(Cc3cc(Br)ccc3OC)c2N)cc1 9749195 DBIODDGDIODKGX-UHFFFAOYSA-N 460.288 2.719 0 40 JFAB CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1OS(=O)(=O)c1cc(F)ccc1OC 9761651 CQQYVZMDLFEMBB-UHFFFAOYSA-N 462.455 2.633 0 40 JFAB CC(=O)Nc1cccc(NS(=O)(=O)c2c(C)cc(N3CCCCS3(=O)=O)cc2C)c1 11906620 STWCKNSEYFFQRE-UHFFFAOYSA-N 451.570 2.993 0 40 JFAB CN(C)c1nc(N)nc(CSCCCCCCCCSCc2nc(N)nc(N(C)C)n2)n1 12414066 UNSGFGAJXYUMHF-UHFFFAOYSA-N 480.712 2.860 0 40 JFAB CCOc1ccc(N2C(=O)[C@H]3[C@H](c4ccc(O)cc4)N[C@@](CCSC)(C(=O)OC)[C@@H]3C2=O)cc1 12497824 CJNJMFNRNBHDNJ-IZZGNVEXSA-N 484.574 2.906 0 40 JFAB CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cccc(NC(C)=O)c1 12543499 SHNIRKCQUYJJAI-UHFFFAOYSA-N 474.583 2.764 0 40 JFAB C[C@@H](Sc1nnnn1C1CCCC1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 12685629 RQZZUUAQQSLTPG-CQSZACIVSA-N 450.590 2.692 0 40 JFAB O=C(NCCc1cccs1)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1 12696928 DXXMHZSVNPNRPT-UHFFFAOYSA-N 463.503 2.905 0 40 JFAB O=C(CN1C[C@@H](C(=O)N2CCOCC2)Oc2ccccc21)Nc1ccc(OC(F)(F)F)cc1 12752368 YROVRFSEATYFMP-IBGZPJMESA-N 465.428 2.650 0 40 JFAB Cc1cccc(C)c1NC(=O)c1ccc2c(c1)N(CC(=O)N1CCOCC1)C(=O)C(C)(C)O2 12875382 LIRCWKYHKCRCLS-UHFFFAOYSA-N 451.523 2.919 0 40 JFAB O=C(CSC(=S)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)Nc1ccc2c(c1)OCCO2 13572590 AGRSGPXAEMARLR-CABCVRRESA-N 457.577 2.695 0 40 JFAB COc1ccc(C(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(Cl)c(Cl)c3)C2)cc1 13856711 XQWNGOWBSJPYBG-CQSZACIVSA-N 465.289 2.921 0 40 JFAB CCc1ccc(-c2nc(CN(CCO)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)cs2)cc1 14241633 DHPOQWDXGKCBQG-UHFFFAOYSA-N 477.590 2.852 0 40 JFAB O=C(OCc1c(F)c(F)c(F)c(F)c1F)c1ccc(S(=O)(=O)N2CCOCC2)cc1 15186648 YCQGJRAHMZLYEC-UHFFFAOYSA-N 451.369 2.760 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 16188042 FXFHGGBQVIWIER-UHFFFAOYSA-N 472.519 2.903 0 40 JFAB COc1ccc(/C=c2\sc3nc(/C=C/c4ccc(OC)c(OC)c4)nn3c2=O)c(OC)c1 16742154 IGBMYOWVQDXHOB-HUOQGUMYSA-N 451.504 2.904 0 40 JFAB COc1ccc(OC)c([C@H]2CCCN2C(=O)CN2CCN(CC(=O)Nc3cccc(F)c3)CC2)c1 22786020 FVGCEPWBGFANLA-HSZRJFAPSA-N 484.572 2.763 0 40 JFAB COc1ccc(Br)cc1S(=O)(=O)Nc1ccccc1C(=O)N1CCOCC1 22960519 SMWMDNGZVXAWQA-UHFFFAOYSA-N 455.330 2.731 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nc(N)c4c(C)c(C)sc4n3)CC2)cc1 24834029 YRMGPOXUEFNALW-UHFFFAOYSA-N 491.664 2.824 0 40 JFAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)Nc1ccccc1OC(F)F 25315013 ZYSLRCPKNWEGLE-UHFFFAOYSA-N 496.463 2.663 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3cccc(C)c3)CC2)NC(=O)N[C@@H]1c1ccc(OC)cc1 27384216 HCTPXDGYBMYXSG-XMMPIXPASA-N 464.566 2.997 0 40 JFAB CN(c1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)S(C)(=O)=O 30852303 SJMKCBXGMREBHF-UHFFFAOYSA-N 460.537 2.531 0 40 JFAB CN(C)C(=O)CCN1CCN([C@@H](C(=O)O)c2c[nH]c3ccc(OCc4ccccc4)cc23)CC1 32093883 TWFNJZLVJGSKPD-RUZDIDTESA-N 464.566 2.969 0 40 JFAB CSCC[C@@H](NC(=O)C1CCN(c2ccc3nncn3n2)CC1)c1nc2ccccc2[nH]1 32779883 RMBDATVFJLRARI-GOSISDBHSA-N 450.572 2.828 0 40 JFAB COC(=O)c1ccc(CN2C(=O)N/C(=C/c3cc(Cl)cc(OC)c3O[C@H](C)C(=O)OC)C2=O)o1 33783244 PVUYRIZWUJOZHL-OXFWXOROSA-N 492.868 2.761 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1C(=O)N1CCCC1 35416890 NHKAJURKNZZFCS-JXMROGBWSA-N 469.607 2.951 0 40 JFAB CCOc1ccccc1N1CCN(CC2=C(C(=O)OC)[C@@H](c3cccs3)NC(=O)N2)CC1 57415970 QWBJOXXKLRQHHG-OAQYLSRUSA-N 456.568 2.750 0 40 JFAB Cc1cccc(NC(=O)CN2CCN(C(=O)/C=C/c3cn(Cc4ccccc4)nn3)CC2)c1C 58173879 RBYOZCFLIZSOCT-VAWYXSNFSA-N 458.566 2.739 0 40 JFAB Cc1ccc(O)c(S(=O)(=O)N2CCN(C(=O)NCc3ccccc3Br)CC2)c1 58177783 BEDGBADUCRHSSL-UHFFFAOYSA-N 468.373 2.679 0 40 JFAB COC(=O)c1ccc(Cl)c(NC(=O)[C@@H]2CCN(S(C)(=O)=O)c3cc(C)ccc3O2)c1 64988694 OEMHVYAQMWOWEI-SFHVURJKSA-N 452.916 2.991 0 40 JFAB O=C(Nc1ccc([C@H]2OCC(=O)N(Cc3cccnc3)[C@@H]2CO)cc1)c1ccc2c(c1)OCO2 72321259 ZHASFSNKIAOURC-HYBUGGRVSA-N 461.474 2.524 0 40 JFAB biogenic,in-vitro CCOC(=O)C1=C(COC(=O)C23C[C@@H]4C[C@H](CC(Br)(C4)C2)C3)NC(=O)N[C@@H]1C 102538787 JLCDHDVTNDALNE-RJADONNOSA-N 455.349 2.782 0 40 JFAB COc1ccc(-c2ccc3c(N4CCOC[C@H]4C)nc(N4CCOC[C@H]4C)nc3n2)cc1CO 143201183 KVLFRAWTRWDEDF-IAGOWNOFSA-N 465.554 2.643 0 40 JFAB in-vitro CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 222504137 KVAZDELHEBNLGY-KRWDZBQOSA-N 466.003 2.886 0 40 JFAB COC(=O)c1cn(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCN(C)CC3)c2)c2ccccc12 222630253 OWIBGFWFBKFMAS-UHFFFAOYSA-N 475.954 2.706 0 40 JFAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 222667804 DKSAVMAUHTZUIH-QGZVFWFLSA-N 471.579 2.553 0 40 JFAB COc1ccc(N(CC(=O)NCCOc2ccc(C(C)(C)C)cc2)S(C)(=O)=O)c(OC)c1 223655694 JXSPFGOGLOUQCL-UHFFFAOYSA-N 464.584 2.963 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)Nc1cc(Cl)ccc1OC 224800941 HXEGNPMGZQYXPE-UHFFFAOYSA-N 468.959 2.949 0 40 JFAB CCOC(=O)c1ccc(C)c(NC(=O)CCc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)c1 224961977 NGAOHIJVQYPLJM-UHFFFAOYSA-N 490.578 2.773 0 40 JFAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)Nc1ccccc1C(=O)NCc1cccnc1 225641741 CPQZPEQCEHTBKT-UHFFFAOYSA-N 496.589 2.842 0 40 JFAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 225685123 IELOKRCJXXKTCN-KRWDZBQOSA-N 481.565 2.920 0 40 JFAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 225707158 SVFASANCZIETDM-NRFANRHFSA-N 463.575 2.924 0 40 JFAB Cc1ccccc1[C@H]1c2sc(=O)[nH]c2S[C@@H]2[C@H]3C[C@@H]([C@@H]4C(=O)N([C@H](C)C(=O)O)C(=O)[C@H]43)[C@H]12 245227783 PEYRPCFFNJIEBE-YOGRPNQASA-N 470.572 2.691 0 40 JFAB COc1ccc([C@H]2CN(C(=O)c3ccccc3OCCN3CCCC3=O)CCN2C(C)=O)cc1 257256053 KJXHOBSYRIXECK-HSZRJFAPSA-N 465.550 2.742 0 40 JFAB CN1[C@@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(=O)CNC(=O)c1cncc(O)c1 257271804 MZWCBTHNBULWSN-RTCYWULBSA-N 462.594 2.992 0 40 JFAB COc1ccc([C@H]2[C@H](NC(=O)c3ccccc3)C(=O)N/[N+]2=C\c2ccc(OC)c(OC)c2)cc1 409055870 LJWZNXHCAZKOBW-PVTRQTPWSA-O 460.510 2.729 0 40 JFAB O=C(O)COc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2ccccc2N2CCOCC2)C1=O 409216576 MKKBOAVETXVMCP-DEDYPNTBSA-N 497.529 2.662 0 40 JFAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N2CCOCC2)C12CN(Cc1ccc(F)cc1)C2 1549167443 OFHKJSZHYCZEKZ-QHCPKHFHSA-N 451.542 2.887 0 40 JFAB Cc1cc2n(n1)C1(CCN(S(=O)(=O)c3cc(F)cc(F)c3)CC1)CC(=O)N2Cc1ccncc1 1772596576 VHSDUXNLOURZNQ-UHFFFAOYSA-N 487.532 2.982 0 40 JFAB Nc1nc(-c2ccccc2)c(CC(=O)O)c(-c2nc(N)nc(-c3ccccc3)c2CC(=O)O)n1 1588453 URKKMGWCOPTUMF-UHFFFAOYSA-N 456.462 2.686 0 40 JFAB Cn1nccc1C(=O)N1CCN(C(=O)c2cnn3c(C(F)F)cc(-c4ccccc4)nc23)CC1 2769006 CJLUNEBNAGOIAL-UHFFFAOYSA-N 465.464 2.666 0 40 JFAB O=C(CSc1nnc(-c2ccc3c(c2)OCO3)o1)N(C1CCCCC1)[C@@H]1CCS(=O)(=O)C1 3449781 MLIXAKZOUISHPO-MRXNPFEDSA-N 479.580 2.906 0 40 JFAB CC(C)CCN(C(=O)[C@H]1CC(=O)N(C)c2ccccc21)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 8753714 UCLGHMSPQUNLTD-FQEVSTJZSA-N 489.576 2.697 0 40 JFAB COCCCNC(=O)[C@@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(C)C 8791613 PXLJTLOHNSVETI-SONWIMMPSA-N 488.588 2.931 0 40 JFAB biogenic COc1cc(C2=NO[C@@]3(C(=O)Nc4ccccc43)[C@H]2C(=O)c2ccc(C)cc2)ccc1OCC(N)=O 9129996 YZESVBKUTZJSOS-YIXXDRMTSA-N 485.496 2.949 0 40 JFAB CCn1c(CSc2nnnn2C2CCCCC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9201044 TWMGHFDGHZSFAU-UHFFFAOYSA-N 491.643 2.861 0 40 JFAB COCCN(Cc1nnc(-c2cccs2)o1)C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 9579462 MIXFGQBPFCMFJV-UHFFFAOYSA-N 476.580 2.871 0 40 JFAB COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O 9670745 UDKQSPQRFHTXCY-UHFFFAOYSA-N 498.469 2.650 0 40 JFAB Cc1ccc(NC(=O)[C@@H](C)Oc2cccc(N3CCCC3=O)c2)cc1S(=O)(=O)N1CCOCC1 9726689 JLSWHIVEYSYHFD-GOSISDBHSA-N 487.578 2.549 0 40 JFAB COc1ccc(CNC(=O)C(=O)NCC[C@H]2CCCCN2S(=O)(=O)c2ccc(F)cc2C)cc1 9749745 PAYVSYPOJTXQBD-HXUWFJFHSA-N 491.585 2.509 0 40 JFAB CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1OS(=O)(=O)c1cc(C)ccc1OC 9761616 UIXQKZPKNWBZTF-UHFFFAOYSA-N 458.492 2.802 0 40 JFAB CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OCC(=O)NCc1ccccc1Cl 9761939 VSOPOKQEIPMYDU-UHFFFAOYSA-N 459.861 2.897 0 40 JFAB COC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@@H](C)CC(=O)N1CCN(c2ccccc2)CC1 9892529 CQPWXAGTJUXFTA-OFNKIYASSA-N 451.567 2.652 0 40 JFAB O=C1NC2(CCCC2)C(=O)N1CCS(=O)(=O)NCCC(c1ccccc1)c1ccccc1 9986192 IFSFXBXZMJMRTR-UHFFFAOYSA-N 455.580 2.993 0 40 JFAB COc1ccccc1OCC(=O)Nc1cc(C)nn1-c1nc2c(cnn2-c2ccc(F)cc2)c(=O)[nH]1 12444323 LNHXNFAJGPOJJY-UHFFFAOYSA-N 489.467 2.768 0 40 JFAB COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2cccc(-n3cnnc3SC)c2)c1OC 12521415 LHOQNVADQVDKBJ-BQYQJAHWSA-N 476.536 2.905 0 40 JFAB COc1cccc(CN(C)CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)c1OC 13040381 OFNMXJDIWWSNAK-UHFFFAOYSA-N 455.964 2.678 0 40 JFAB Cc1cc(=O)c(C(=O)N2CCc3cc(S(=O)(=O)N(C)C)ccc32)nn1-c1ccc(Cl)cc1 15718686 XNVWADZMCORVEI-UHFFFAOYSA-N 472.954 2.648 0 40 JFAB CCOC(=O)c1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3cccs3)c(N)n2)cc1 16842169 OIBHUCYRYGNWJH-UHFFFAOYSA-N 478.577 2.861 0 40 JFAB O=C(NCC(=O)N1CCN(Cc2c(F)cccc2Cl)CC1)c1ccc(Br)o1 18122884 JWBPATCAMMITNU-UHFFFAOYSA-N 458.715 2.909 0 40 JFAB COCCNS(=O)(=O)c1ccc(OCC(=O)N[C@@H](C)c2ccc(OC)cc2)c(Cl)c1 20023210 IJCHCIIXUDQFPW-AWEZNQCLSA-N 456.948 2.530 0 40 JFAB COCCNS(=O)(=O)c1ccc(OCC(=O)N[C@@H]2CCCc3ccccc32)c(Cl)c1 20023227 IXAZEROJXIQKRZ-LJQANCHMSA-N 452.960 2.837 0 40 JFAB COc1ccc([C@@H](C)NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1OC 20024593 RQYPSFVEKFAPDI-QGZVFWFLSA-N 462.568 2.535 0 40 JFAB CCS(=O)(=O)N1CCc2cc(C(=O)CN3C(=O)N[C@](C)(c4ccc5c(c4)CCC5)C3=O)ccc21 22094433 FHLVFPMBPPIYCY-RUZDIDTESA-N 481.574 2.537 0 40 JFAB COCCn1c(C)cc(O)c([C@@H](c2cccc(OC)c2)N2CCN(c3ccccn3)CC2)c1=O 22697608 WUNNALZTAXSXFS-RUZDIDTESA-N 464.566 2.824 0 40 JFAB O=C(Cn1nc2c(c1NC(=O)c1ccc(Br)o1)CSC2)NC[C@@H]1CCCO1 23139149 BCAVGIKKJQMVAJ-JTQLQIEISA-N 455.334 2.533 0 40 JFAB O=C(NC[C@@H](c1cccs1)N1CCOCC1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 25389046 UODNVZUELADNCX-FQEVSTJZSA-N 463.625 2.726 0 40 JFAB C[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 25966193 VMSDAFONVILMJA-AWEZNQCLSA-N 459.465 2.860 0 40 JFAB Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)cc1 31497871 IPOWERGRFHFGQM-UWJYYQICSA-N 466.625 2.969 0 40 JFAB Cc1cccc(NC(=O)CN2CCN(C(=O)[C@H]3CCCN3C(=O)c3cccs3)CC2)c1C 35349171 SPZAXTCDMKJRSV-HXUWFJFHSA-N 454.596 2.752 0 40 JFAB CC(=O)N[C@@H](CC(=O)Nc1ccc2oc(=O)n(CC(=O)N3CCCCC3)c2c1)c1cccs1 69949052 QXTWWASSTLDDHK-KRWDZBQOSA-N 470.551 2.875 0 40 JFAB CN1C(=O)Cc2cc(C(=O)CSc3nnc(N4CCOCC4)n3-c3cccc(F)c3)ccc21 100867942 PUGVTYPISZVEPS-UHFFFAOYSA-N 467.526 2.737 0 40 JFAB COC(=O)[C@H]1[C@@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3ccc(OC(C)C)cc3)c(=O)n12 100870439 LSTRBEJFPJHQQQ-JZLBUFGTSA-N 464.543 2.646 0 40 JFAB Cc1c(Cl)ccc2c1NC(=O)[C@@]21[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]2[C@H]2CCCN21 101344520 ZSSMDIFBPOICDY-VSRHEVROSA-N 479.920 2.851 0 40 JFAB CNS(=O)(=O)c1ccc(NC(=O)C23C[C@H]4C[C@H](C2)CC(n2cnc(Br)n2)(C4)C3)cc1 102834307 WCGMBRPMQWMESB-RCRDTURJSA-N 494.415 2.883 0 40 JFAB COc1ccc(CN(C(=O)CN(c2cccc(F)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)cc1 223076221 QEHAQBHPHPTSSA-KRWDZBQOSA-N 493.601 2.932 0 40 JFAB COC(=O)c1ccccc1-n1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1CCN1CCOCC1 223165384 ITUGTMKNLXJXJG-ZEQRLZLVSA-N 491.617 2.964 0 40 JFAB Cc1cc(C)cc(N([C@@H](C)C(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)c1 223845460 XHNTZRQUPMGMNB-IRXDYDNUSA-N 452.598 2.739 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O 223979361 GGLKYYQIPUSHQY-IBGZPJMESA-N 475.611 2.631 0 40 JFAB COc1ccc(OCCNC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)cc1 223996168 LBKXELQVLMBZQN-HSZRJFAPSA-N 468.531 2.847 0 40 JFAB COc1ccc(-c2nnc(NC(=O)c3ccc(CS(=O)(=O)N4CCOCC4)cc3)s2)cc1 224099645 XDXGKFXKDBUKSG-UHFFFAOYSA-N 474.564 2.628 0 40 JFAB COc1ccc(S(=O)(=O)NCc2nc(-c3cccc(Cl)c3)no2)cc1N1C(=O)CCC1=O 225077617 ADRBDCCYZSMENY-UHFFFAOYSA-N 476.898 2.531 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O 225423784 BUKHJEVTIDQRJS-OAHLLOKOSA-N 469.966 2.717 0 40 JFAB COCCCNC(=S)Nc1nc(N2CCCC2)cc(N2CCN(c3ccccc3)CC2)n1 225900389 PRJBIZKWFDXBPP-UHFFFAOYSA-N 455.632 2.726 0 40 JFAB CCOC(=O)[C@H]1[C@H](c2ccc(C)cc2)[C@@H](C(=O)OCC)[C@](O)(C(F)(F)F)N[C@@]1(O)C(F)(F)F 245240546 QANCMLFPWRPMBF-UKCJKJFHSA-N 487.393 2.542 0 40 JFAB O=C(C[C@@H]1C[C@H]2O[C@H](CNCc3ccccc3C(F)(F)F)[C@@H](O)[C@H]2O1)NCc1ccc(F)cc1 604381090 DGPISPHFCWTVEY-JOCFFJSCSA-N 482.474 2.926 0 40 JFAB biogenic,in-vitro CC(C)N1CCCN(S(C)(=O)=O)c2cc(Cl)ccc2CN(C(=O)CCc2ccnn2C)CC1 643560178 ODFDPQHAFPXBGA-UHFFFAOYSA-N 496.077 2.915 0 40 JFAB COCCCn1c(C)cc(=O)c([C@H](CC(=O)OC)c2cc3cccc4c3n(c2=O)CCC4)c1O 1547205734 BBNLJRJCJCDAMY-LJQANCHMSA-N 466.534 2.855 0 40 JFAB C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@]21C 2060999622 RFDAIACWWDREDC-SWNPOEBCSA-N 465.631 2.565 0 40 JFAB O=C(CN(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21)Nc1ccc2c(c1)OCO2 1404565 LWQCYQFPUKRNOA-UHFFFAOYSA-N 461.453 2.967 0 40 JFAB O=C(COC(=O)CNC(=O)c1ccc(Cl)cc1)Nc1ccc(I)cc1 3370340 LBIGUDGMRLXXMQ-UHFFFAOYSA-N 472.666 2.856 0 40 JFAB Cc1cc(-n2c(C)cc(/C=C/C(=O)N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)c2C)no1 8881016 GZHGBHWTJYYEFA-YVSHKSEASA-N 476.533 2.915 0 40 JFAB Cc1cn2c3c(=O)n(Cc4c(F)cccc4Cl)c(=O)n(C)c3nc2n1-c1ccccc1N 9060055 XALSKHFBQOPNIQ-UHFFFAOYSA-N 452.877 2.870 0 40 JFAB COc1cccc(-c2nnc(SCC(=O)N(C3CCCCC3)[C@H]3CCS(=O)(=O)C3)n2C)c1 9119411 XPFFXZYBXCKBDY-SFHVURJKSA-N 478.640 2.931 0 40 JFAB CC(=O)c1ccc(N2CCN(C(=O)[C@@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)CC2)c(F)c1 9208536 KUHBVJVDCXELKB-GOSISDBHSA-N 467.497 2.501 0 40 JFAB CN(c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)c1)S(C)(=O)=O 9227564 RMMUYPPYTYZSBH-UHFFFAOYSA-N 471.988 2.773 0 40 JFAB CNC(=O)C1CCC(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccc(C(C)=O)cc3)c2=O)CC1 9320975 SBLDTQNURUCBNK-UHFFFAOYSA-N 496.589 2.618 0 40 JFAB COc1ccc(-n2nc3c(c2NC(=O)c2cc(OC)c(OC)c(OC)c2)C[S@](=O)C3)cc1 9413980 BCUWMEIFAFALLV-JGCGQSQUSA-N 457.508 2.921 0 40 JFAB O=C(CSc1nnc(NC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)s1)NCc1ccco1 9517880 LRLHROSNEHUDIO-CYBMUJFWSA-N 457.537 2.531 0 40 JFAB Cc1sc2nc(SCC(=O)N[C@]3(C)CCS(=O)(=O)C3)[nH]c(=O)c2c1-c1ccc(F)cc1 9589004 WNTGLNPBZIGNEI-HXUWFJFHSA-N 481.596 2.885 0 40 JFAB Cc1c(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)oc2ccccc12 9613002 RIURPOJULKIMDF-UHFFFAOYSA-N 485.562 2.851 0 40 JFAB CCN(C(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 9662738 XMSWSEVHONZTBG-QGZVFWFLSA-N 460.581 2.714 0 40 JFAB Cc1cc(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)NCc2ccc(F)cc2)ccc1F 9748242 OSWSVHLRYADJCS-IBGZPJMESA-N 479.549 2.639 0 40 JFAB CNS(=O)(=O)Cc1ccccc1CNC(=O)NCc1ccc(COCC(F)(F)F)cc1 9756867 WDUAQYQEBLTZLZ-UHFFFAOYSA-N 459.490 2.814 0 40 JFAB COc1ccc(CC(=O)N2CCC(c3nc4ccccc4o3)CC2)cc1S(=O)(=O)N1CCOCC1 9781044 UTHGJUXMYSAOBB-UHFFFAOYSA-N 499.589 2.806 0 40 JFAB CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)Nc1nnc(C2CC2)s1 9781621 OQXQRWWPXQWBGS-MRXNPFEDSA-N 452.558 2.518 0 40 JFAB COc1ccc(C)cc1N1C[C@H](C(=O)Nc2ccc(N3CCOCC3)cc2N2CCOCC2)CC1=O 9983677 DYIJVKWPTIPGSY-HXUWFJFHSA-N 494.592 2.668 0 40 JFAB Cn1ccnc1[C@@H](NC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)c1ccccc1F 12604199 MJBLOGQEQUVULU-QRQCRPRQSA-N 450.470 2.589 0 40 JFAB COc1cccc(NC(=O)COc2ccc(C(=O)OCC(=O)NC(=O)NCc3ccccc3)cc2)c1 12631926 LZTZJUXWXBIWMA-UHFFFAOYSA-N 491.500 2.896 0 40 JFAB Cc1ccc(NC(=O)c2nn(CC(C)C)c(=O)c3ccccc23)cc1S(=O)(=O)N1CCOCC1 12641832 OHXGJEYREFWDEH-UHFFFAOYSA-N 484.578 2.634 0 40 JFAB CC(=O)N[C@@H](CC(=O)OCC(=O)N1CCC(C(=O)Nc2ccccc2)CC1)c1cccs1 12706805 ULQCJNAHTVDIRO-IBGZPJMESA-N 457.552 2.736 0 40 JFAB CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)CN(C)CC(=O)N(C)C 12801500 BLVCZFXWSFZCBL-UHFFFAOYSA-N 463.556 2.568 0 40 JFAB COc1ccc(OC)c([C@H]2CCCN2C(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCCO4)C2=O)c1 12859914 UQUWNVRMAGCUPH-BCHFMIIMSA-N 495.532 2.606 0 40 JFAB C[C@H](c1nc2ccccc2c(=O)[nH]1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 12886983 OXHRLBHMXNHLJU-CQSZACIVSA-N 477.384 2.753 0 40 JFAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)Nc1ccc(C(N)=O)cc1 12919301 KJLIPQXAKCJDHM-UHFFFAOYSA-N 451.504 2.798 0 40 JFAB COc1ccc(C(=O)N[C@@H]2CCSc3ccc(F)cc32)cc1S(=O)(=O)N1CCOCC1 13005198 UFUSXADVBHWWRF-QGZVFWFLSA-N 466.556 2.822 0 40 JFAB O=C([C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCN(Cc2ccc(Cl)s2)CC1 13038520 MTSSIKFCLNEQCV-HNNXBMFYSA-N 461.971 2.870 0 40 JFAB CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C(=O)OC)c3)CC2)cc1 13134919 PVZPPUSQRKZKMN-UHFFFAOYSA-N 474.535 2.689 0 40 JFAB CCOC(=O)CN(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC1CCCC1)c1ccccc1C 13506212 YVYQGYJFBIPNDW-QHCPKHFHSA-N 485.606 2.978 0 40 JFAB COc1ccc(Cl)cc1NC(=O)CN(C)Cc1nc(N)nc(Nc2ccccc2OC)n1 14923243 VTBJDPZOVVYQNW-UHFFFAOYSA-N 457.922 2.939 0 40 JFAB CN(CC(=O)NC(=O)Nc1ccc2c(c1)OCO2)CC(=O)Nc1c(Cl)cccc1Cl 15037827 JVTFPIWIBLTTGL-UHFFFAOYSA-N 453.282 2.941 0 40 JFAB CCOc1ccccc1NC(=O)CSc1c(CC(C)C)cnc2c1c(=O)n(C)c(=O)n2C 15883672 PUDCDNLVKKYBJU-UHFFFAOYSA-N 456.568 2.960 0 40 JFAB COc1ccc(-c2cc(C(=O)N3CCN(S(C)(=O)=O)CC3)c3ccccc3n2)cc1OC 17815788 UGZGJXHSHRLCSY-UHFFFAOYSA-N 455.536 2.636 0 40 JFAB Cc1ccc(S(C)(=O)=O)cc1NC(=O)c1ccc(Br)c(S(=O)(=O)N(C)C)c1 18700894 JGKSEPQHYYHMIG-UHFFFAOYSA-N 475.386 2.664 0 40 JFAB Cc1ccc2cc([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(Cc4ccccc4)CC3)c(=O)[nH]c2c1 19940609 YXEVKCONWVZBMD-BVAGGSTKSA-N 499.619 2.909 0 40 JFAB NS(=O)(=O)c1ccc(CNC(=O)COc2ccc(Br)cc2Br)cc1 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CC(C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 225581929 ZYPOIYMUCXPVDV-INIZCTEOSA-N 467.538 2.673 0 40 JFAB Cc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)NCCCN3CCOCC3)CC2=O)cc1C 408614510 DBWZLUKKXBQBBJ-NRFANRHFSA-N 478.593 2.747 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)cc3O)c(=O)n2[C@@H]1c1ccccc1OCC 408739211 UEKMHDZSVBDBEA-ZRELAVNMSA-N 480.542 2.608 0 40 JFAB O=C1C[C@H](c2cccc(OCC(=O)Nc3ccc(Br)cc3F)c2)N2NC=NC2=N1 409369215 ABZKZMWSNIAQGG-MRXNPFEDSA-N 460.263 2.782 0 40 JFAB Cc1cccc(N2CCC(O)(CN3CC[C@H](O)[C@@](O)(COc4cccc(Cl)c4)C3)CC2)c1 585284722 ZFEOAKPGXQIRIS-ZCYQVOJMSA-N 461.002 2.856 0 40 JFAB CC1=C(C)[C@H](O)[C@H]2C=CC[C@@H](C)C[C@@H](O)[C@@H](O)CC(=O)[C@]23C(=O)N[C@@H](Cc2c[nH]c4ccccc24)[C@@H]13 1534679520 XJDXKIUXELETKN-NABJKCKXSA-N 492.616 2.806 0 40 JFAB CSCC[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)NC[C@@]1(O)CCC[C@H]1C 1556790451 KYPWGWYKZQSLJM-BUVFEPMLSA-N 450.626 2.907 0 40 JFAB CCOc1ccccc1[C@@H]1CC(c2cccc(NS(C)(=O)=O)c2)=NN1S(=O)(=O)CC 1018791 NCABPAANBOHTBM-IBGZPJMESA-N 451.570 2.958 0 40 JFAB CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3nn(C)c(C)c3Br)cc2)s1 2765867 HFMOEKGOKABTJG-UHFFFAOYSA-N 485.389 2.958 0 40 JFAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)NCc1ccc(Cl)cc1 3301686 YXBVNKWQGOPLMT-FYCOFBDGSA-N 486.377 2.731 0 40 JFAB CC(C)CCNC(=O)CN(Cc1ccccc1F)C(=O)Cn1nnc(-c2ccc(F)cc2)n1 6133974 HDXILWONXDCHKT-UHFFFAOYSA-N 456.497 2.809 0 40 JFAB COc1ccc(OCc2nnc(SCC(=O)Nc3ccc(N4CCOCC4)cc3)n2C)cc1 6444333 NOSZQCHKZKPRIE-UHFFFAOYSA-N 469.567 2.970 0 40 JFAB CCOC(=O)N1CCN(C(=O)CSc2nc3c(c(=O)n2Cc2ccccc2)S[C@@H](C)C3)CC1 8661565 WCHNIPJMPYZUJT-INIZCTEOSA-N 488.635 2.721 0 40 JFAB CCOc1ccc2nc(NC(=O)c3ccc(OC)c(S(=O)(=O)N4CCOCC4)c3)sc2c1 8670682 KXHKBHYRCVZTJK-UHFFFAOYSA-N 477.564 2.977 0 40 JFAB CCN(CC)S(=O)(=O)c1cc(NC(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)ccc1C 8690440 WOKAHUFKHZPQDT-VWLOTQADSA-N 498.605 2.748 0 40 JFAB Cc1ccc(C(=O)N(C)Cc2cnn(Cc3ccccc3)c2)cc1S(=O)(=O)N1CCOCC1 9054246 LUFVFUCLRPFLAC-UHFFFAOYSA-N 468.579 2.533 0 40 JFAB CCn1c(SCC(=O)OCc2c(C(=O)OC)sc(N)c2C(=O)OC)nnc1-c1ccco1 9119745 CQSLWDXSRJYUER-UHFFFAOYSA-N 480.524 2.610 0 40 JFAB CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)s1 9257338 OMZCZFMIESZSON-UHFFFAOYSA-N 484.625 2.851 0 40 JFAB CC(C)[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)NCc1ccccc1 9340530 PGJRZRKUDZXYNH-UGKGYDQZSA-N 475.586 2.684 0 40 JFAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)c1cc(Cl)c2c(c1)OCO2 9469647 DRVPFFHWVRXVKX-UHFFFAOYSA-N 493.969 2.942 0 40 JFAB O=C1O[C@@H](CC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c2ccccc21 9592371 AVPQHWVXFOBJEP-QFIPXVFZSA-N 450.516 2.975 0 40 JFAB CCOCCn1c(=O)c2c(nc3n(-c4cccc(OC)c4)c(-c4ccccc4)cn23)n(C)c1=O 9713307 HXNGLCHAVQENRN-UHFFFAOYSA-N 459.506 2.851 0 40 JFAB O=C(NCCCc1ccccc1)C(=O)NCC[C@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1 9743989 ZALRXRSFMDFVHK-OAQYLSRUSA-N 475.586 2.624 0 40 JFAB O=C(NCCC1=CCCCC1)C(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1 9744133 DFWHYDSPGJHJIF-FQEVSTJZSA-N 465.591 2.882 0 40 JFAB COc1cccc(CNC(=O)C(=O)NCC[C@H]2CCCCN2S(=O)(=O)c2ccc(Cl)cc2)c1 9747724 CYTILXHJFKKADU-LJQANCHMSA-N 494.013 2.715 0 40 JFAB CCS(=O)(=O)c1ccc(CC(=O)N2CCN(c3nc4c(OC)ccc(OC)c4s3)CC2)cc1 10253251 WBDZORGOCDRXJK-UHFFFAOYSA-N 489.619 2.998 0 40 JFAB CC1(C)CS(=O)(=O)N(c2ccc(S(=O)(=O)NC[C@@H](c3ccccc3)N3CCCC3)cc2)C1=O 11997971 ORNSBWDQICCDPE-NRFANRHFSA-N 491.635 2.505 0 40 JFAB CCS(=O)(=O)N1CCc2cc(C(=O)CN3C(=O)N[C@]4(CCCCc5ccccc54)C3=O)ccc21 12868688 LARFEWVPYDIKIF-VWLOTQADSA-N 481.574 2.755 0 40 JFAB COc1cc(S(=O)(=O)Nc2ccccc2F)cc(C(=O)NCc2nnc3ccccn23)c1OC 13102853 HHKYHZAKYDURPZ-UHFFFAOYSA-N 485.497 2.616 0 40 JFAB CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(Cn2cccn2)cc1 14020090 TXTBGTVPEIVGKS-UHFFFAOYSA-N 484.578 2.992 0 40 JFAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 14244536 FYCLOUZYEAAKFO-NRFANRHFSA-N 475.517 2.762 0 40 JFAB O=C(Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1OCC(F)(F)F)[C@@H]1CCS(=O)(=O)C1 14671101 FYMHJTWSNFDYMY-CQSZACIVSA-N 498.545 2.566 0 40 JFAB CC[C@H](C)N(C(=O)CSc1ncnc2c1cnn2-c1ccccc1)[C@H]1CCS(=O)(=O)C1 15088362 WENGYJNRNYKKRW-RDJZCZTQSA-N 459.597 2.722 0 40 JFAB Cc1ccc(NC(=O)COC(=O)c2cc(=O)[nH]c3ccccc23)cc1S(=O)(=O)N1CCCCC1 16035316 HGEONDIAXRTMJG-UHFFFAOYSA-N 483.546 2.807 0 40 JFAB O=C(C[C@]1(O)C(=O)Nc2ccccc21)c1ccc(C(=O)C[C@]2(O)C(=O)Nc3ccccc32)cc1 16524433 JMVJEHRQKYOMDY-CLJLJLNGSA-N 456.454 2.512 0 40 JFAB CCOc1ccc(-c2cc3c(=O)n(CC(=O)NCCc4ccc(Cl)cc4)ncn3n2)cc1 21027923 WGVONJMSQGCRHN-UHFFFAOYSA-N 451.914 2.969 0 40 JFAB NS(=O)(=O)c1ccc(OCCOC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)cc1 21590142 MZKWKYYLMZZFII-UHFFFAOYSA-N 459.499 2.773 0 40 JFAB C[C@@H]1CN(C(C)(C)CNC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C[C@@H](C)O1 22433530 QAEYVOLDYUTIGH-IAGOWNOFSA-N 472.051 2.745 0 40 JFAB O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1)c1ccccc1 22474733 PUGMJRLZGASOAG-VWLOTQADSA-N 495.583 2.609 0 40 JFAB CCCn1c(=O)[nH]c(=O)c2c1nc(-c1cccc(Cl)c1Cl)n2CCN1CCOCC1 23873306 HMYNMUFIOIGTOT-UHFFFAOYSA-N 452.342 2.602 0 40 JFAB CCOC(=O)c1cc(NC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2C)c(C)nc1C 25389133 NHFIZWGHEIAZJA-UHFFFAOYSA-N 476.555 2.848 0 40 JFAB Cc1ccc(C(=O)N[C@H](C(=O)OCC(=O)N2CCN(C(=O)Nc3ccccc3)CC2)C(C)C)cc1 25791251 PYRIGIAXJHQECW-QHCPKHFHSA-N 480.565 2.669 0 40 JFAB CCOC(=O)c1c(NC(=O)CN2C(=O)[C@@H](C)N(c3ccc(Cl)cc3)C2=O)sc(C(N)=O)c1C 31741681 UDUSVLSFNQIXQZ-LLVKDONJSA-N 492.941 2.781 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3cccc(N4CCCC4=O)c3)CC2)cc1 31779295 GTKSZLWFUWNGAN-UHFFFAOYSA-N 455.580 2.839 0 40 JFAB O=S(=O)(NNc1ccc(S(=O)(=O)N2CCCCC2)cn1)c1ccc(C(F)(F)F)cc1 32797997 PYRLMUDHUPQQGF-UHFFFAOYSA-N 464.491 2.580 0 40 JFAB O=C(Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)OCc1cc(=O)n2ccsc2n1 32945221 PNHBBIBMBALUKM-UHFFFAOYSA-N 473.507 2.982 0 40 JFAB O=c1cc(N2CCN(S(=O)(=O)c3ccccc3)CC2)nc2sc(-c3ccccc3Cl)nn12 32996245 XRCZJGUUQMEXAY-UHFFFAOYSA-N 487.994 2.982 0 40 JFAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCC(C)CC3)C2=O)ccc1OCC(=O)O 33528251 PHMQMNHWECFJEO-WOJGMQOQSA-N 462.524 2.844 0 40 JFAB CC(=O)Nc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1 36403744 LHJJVGKTNUXXKN-UHFFFAOYSA-N 466.563 2.743 0 40 JFAB CCN1CCN(c2nc3ccccc3nc2NS(=O)(=O)c2ccc(NC(C)=O)cc2)CC1 38759878 LEPCWMADTGGEOV-UHFFFAOYSA-N 454.556 2.531 0 40 JFAB COc1ccc(C(=O)NC2CCN(Cc3ccncc3)CC2)cc1S(=O)(=O)NC1CCCC1 40157252 LEIMCHKPECQAKO-UHFFFAOYSA-N 472.611 2.706 0 40 JFAB COC(=O)c1c(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5c(C)cccc54)[C@@H]3C2=O)sc(C)c1C 49717459 ORYPYSWFPIWMNC-RDQAEZFGSA-N 479.558 2.891 0 40 JFAB COc1ccc([C@H](C)NC(=O)CSc2cc(-n3ccc(C(=O)NC4CC4)n3)ncn2)cc1 57522422 BPKZKWOSJVGILK-AWEZNQCLSA-N 452.540 2.533 0 40 JFAB CC(=O)Nc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4[C@@H](C)CCC[C@H]4C)[nH]c(=O)c32)cc1 59816831 RKQHXCRYWBNWQF-IIYDPXPESA-N 452.515 2.560 0 40 JFAB Cc1csc(Sc2ccc(NC(=O)N3CCN(S(=O)(=O)N4CCOCC4)CC3)c(C)c2)n1 62626159 MDOAKWONXIZUSW-UHFFFAOYSA-N 497.668 2.638 0 40 JFAB O=C(C[C@@H]1N=C(O)N(CCc2ccccc2)C1=O)NC1CCN(Cc2ccc(F)cc2)CC1 95474946 LCUIXFVQXVMBSK-QFIPXVFZSA-N 452.530 2.664 0 40 JFAB COc1ccc(CCN2C(=O)N[C@@H](CC(=O)Nc3nc(-c4ccccn4)cs3)C2=O)cc1 96118092 CNDNSWPBWAEMQF-KRWDZBQOSA-N 451.508 2.705 0 40 JFAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(OCC(=O)N2CCOCC2)c(OC)c1 107969614 GIVHYEFTXVPALZ-NRFANRHFSA-N 473.551 2.701 0 40 JFAB C[C@H](OC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)C(=O)N[C@@H]1CCCC[C@@H]1C 108850101 DRFBXFKDWCWREY-YZVOILCLSA-N 472.991 2.601 0 40 JFAB Cc1cccc(CN(C(=O)CCN2C(=O)c3ccccc3S2(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)c1 222741614 LVBAKMLJZYYZCR-SFHVURJKSA-N 485.606 2.862 0 40 JFAB COCCCNC(=O)c1ccccc1NS(=O)(=O)c1nnc(NC(=O)c2ccc(C)cc2)s1 223219751 XPPQTXOCHUWCOS-UHFFFAOYSA-N 489.579 2.666 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 224043412 NQWJAZFRJHYSRB-MRXNPFEDSA-N 482.002 2.523 0 40 JFAB CC(C)c1ccccc1N(CC(=O)NCc1ccc(CN2CCOCC2)cc1)S(C)(=O)=O 224568935 WPCHIOKYDABRIT-UHFFFAOYSA-N 459.612 2.725 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C 224693074 OVSOEXSKFRKQBG-LJQANCHMSA-N 492.617 2.690 0 40 JFAB Cc1ccc(Cl)cc1N([C@@H](C)C(=O)NCc1cccc(CN2CCOCC2)c1)S(C)(=O)=O 224726108 BTFISFKTWACFHT-SFHVURJKSA-N 480.030 2.952 0 40 JFAB C[C@@H](C(=O)Nc1ccccc1C(=O)N1CCCC1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 225036135 IRYZMJXETQJAGJ-AWEZNQCLSA-N 451.495 2.994 0 40 JFAB C[C@@H]1C[C@@H](C)CN(c2cc(N3CCCCCC3)nc(NC(=S)NCCN3CCOCC3)n2)C1 225904675 QNDODKRXXJEXMG-WOJBJXKFSA-N 475.707 2.958 0 40 JFAB CCc1ccc2nc(O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN4CCC[C@H]4C3)cc2c1 253499243 RPSAIRVSTJFWPO-SXWKCWPCSA-N 463.586 2.538 0 40 JFAB Cc1cc(Nc2cc(N3CCN(C)CC3)nc(C[C@H]3CCN(C(=O)CC(C)(C)C)C3)n2)[nH]n1 257242660 IDOQEPQKZZGFQZ-GOSISDBHSA-N 454.623 2.831 0 40 JFAB O=C(NCCCN1CCOCC1)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1 408582308 WJTBIHFCZIQTAN-GOSISDBHSA-N 484.984 2.784 0 40 JFAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1Cl 408595395 RSJKMTYEKLQLPL-AWEZNQCLSA-N 455.939 2.503 0 40 JFAB O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2Cl)C1)Nc1ccccc1Cl 408657231 OLXDDDBBBZHXQJ-LBPRGKRZSA-N 450.278 2.669 0 40 JFAB CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(C)C(=S)N2NC(=O)c2ccc(Cl)cc2)cc1 720855 MNTJLNFDLPPIHD-KRWDZBQOSA-N 488.953 2.618 0 40 JFAB O=C(NC1CCCC1)[C@H](c1ccncc1)N(C[C@H]1CCCO1)C(=O)Cn1nnc(-c2cccs2)n1 887296 QRRPRPSNRLUMAC-KNQAVFIVSA-N 495.609 2.604 0 40 JFAB O=S(=O)(NC1CCCC1)c1ccc(S(=O)(=O)N2CCC(n3nnc4ccccc43)CC2)cc1 1380517 XSZMWVRDCUEQQL-UHFFFAOYSA-N 489.623 2.678 0 40 JFAB O=C(Nc1nc2c(s1)CN(Cc1ccccc1)CC2)c1ccc(S(=O)(=O)N2CCOCC2)cc1 3272064 RQWMYJWWEMNMGJ-UHFFFAOYSA-N 498.630 2.975 0 40 JFAB CC1CCC2(CC1)NC(=O)N(CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)C2=O 3592655 KCWXNKZQTCKYGM-UHFFFAOYSA-N 468.476 2.981 0 40 JFAB CC1(C)O[C@]2(C[C@@H]1[C@]1(C)C=CC(=O)O1)C[C@]1(O)[C@H](CC[C@]34C[C@@]31C(=O)O[C@@H]4c1ccoc1)O2 5493366 CJJZZJATCPPMMW-IEPPGZQQSA-N 456.491 2.951 0 40 JFAB biogenic Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1cccc(I)c1)[C@@H]1C(=O)c3ccccc3C1=N2 8662721 RGFLBCMHHGZZCV-HOTGVXAUSA-N 497.292 2.767 0 40 JFAB Cc1ccc(C(=O)OCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1NC(=O)c1ccco1 8881754 YXWILZHNPAXUMM-UHFFFAOYSA-N 465.462 2.575 0 40 JFAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)cc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 8984429 LQDWXESPUJQEIJ-WLJFKGHSSA-N 462.527 2.642 0 40 JFAB COc1cc(C(=O)N[C@]2(C(F)(F)F)N=C(O)N(CCc3ccc(F)cc3)C2=O)cc(OC)c1OC 9216337 UCGHYISTJIVIMV-NRFANRHFSA-N 499.417 2.839 0 40 JFAB CCOC(=O)c1cnc(SCC(=O)OCC(=O)Nc2ncc(Cl)c(C)c2Cl)nc1N 9223247 XLLOVKIXIWCICL-UHFFFAOYSA-N 474.326 2.520 0 40 JFAB C[C@@H](NC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1C(N)=O)c1cc2ccccc2o1 9614218 NKCZGCKIHZAVGR-OAHLLOKOSA-N 471.535 2.572 0 40 JFAB CCOC(=O)C1=C(COC(=O)c2ccc(N3CCCC3=O)cc2)NC(=O)N[C@H]1c1ccccc1 9728377 GIBUKSGDMXYBLI-QFIPXVFZSA-N 463.490 2.842 0 40 JFAB O=C(CSc1nnnn1Cc1cccs1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 9746644 FSVMPWWPOGFREJ-UHFFFAOYSA-N 478.625 2.688 0 40 JFAB C[C@H]1CN(C(=O)Cn2cc(S(=O)(=O)CC(=O)N3CCc4ccccc43)c3ccccc32)C[C@H](C)O1 10459877 YPPZMQWVDNGOPZ-OALUTQOASA-N 495.601 2.640 0 40 JFAB COC(=O)CCCCCNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 12874621 AAVGPIYMQLLHNV-UHFFFAOYSA-N 450.601 2.816 0 40 JFAB CSCc1nnc(SCC(=O)N2CCCc3cc(S(=O)(=O)N4CCCC4)ccc32)o1 12889350 UUTHMTRWACPYQF-UHFFFAOYSA-N 468.626 2.789 0 40 JFAB C[C@@H](C(=O)N1CCc2ccccc21)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 13120146 XOPVUCLCAMRHST-SFHVURJKSA-N 463.969 2.986 0 40 JFAB Cc1ccc(NC(=O)Cn2c(=O)n(CCC(=O)NCc3cccs3)c(=O)c3sccc32)cc1 13592798 MQCBSPOVHFBJPE-UHFFFAOYSA-N 482.587 2.940 0 40 JFAB COc1ccc([C@@H](CNC(=O)CN2CCN(C(=O)C3CC3)CC2)c2c[nH]c3ccccc23)cc1 14093345 OMPLFAXCOFAZHW-HSZRJFAPSA-N 460.578 2.979 0 40 JFAB O=C(CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)Nc1cccc(Br)c1 15351078 PTMFGZXQSSBPTH-UHFFFAOYSA-N 455.330 2.918 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(c3nc(O)c4nnn(Cc5ccccc5)c4n3)CC2)cc1 15987567 XANKRDQXZRJKJN-UHFFFAOYSA-N 464.551 2.852 0 40 JFAB CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)Nc2cccc(Br)c2)c1 16028295 SCKWXLGLFJAEAG-UHFFFAOYSA-N 468.373 2.788 0 40 JFAB CCc1ccc(-c2nc(C(=O)N(CCOC)c3c(N)n(CC(C)C)c(=O)[nH]c3=O)cs2)cc1 19295308 ZIKYCRUMGAUCBR-UHFFFAOYSA-N 471.583 2.754 0 40 JFAB O=C(CCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1)NCCN1CCOCC1 19894382 RAAUWCVIDLFWTR-UHFFFAOYSA-N 484.500 2.822 0 40 JFAB Cc1ccc(N(Cc2nnc(SCC(=O)NC3CCCCC3)n2C)S(C)(=O)=O)cc1 19925958 NZZXUCPHJLDAMN-UHFFFAOYSA-N 451.618 2.631 0 40 JFAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)NCC(C)(C)N1C[C@@H](C)O[C@H](C)C1 21526693 JSMQJTXUXSBYKY-CHWSQXEVSA-N 456.513 2.697 0 40 JFAB CCOC(=O)N1CCN([C@H](c2ccncc2)c2c(O)cc(C)n(Cc3cccnc3)c2=O)CC1 22698129 PNOYOJVTCBYJQH-HSZRJFAPSA-N 463.538 2.564 0 40 JFAB C[C@H](C(=O)NC1CC1)N1CCN(CC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1 22801116 STZRDBVPJVTDDY-GFCCVEGCSA-N 466.426 2.947 0 40 JFAB COc1ccc([C@H](c2nnnn2C[C@@H]2CCCO2)N2CCN(C3CCCC3)CC2)cc1OC 22929022 RAUQECWNAXZBJU-NZQKXSOJSA-N 456.591 2.519 0 40 JFAB CS(=O)(=O)c1ccc(C(=O)N(CCN2CCOCC2)c2nc3ccc(F)cc3s2)cc1 22998557 ACFCIIPILXRPRG-UHFFFAOYSA-N 463.556 2.818 0 40 JFAB O=C(CCN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)Nc1ccc(N2CCCC2=O)cc1 23704694 OHYXCVUDADYBGA-DEDYPNTBSA-N 482.606 2.760 0 40 JFAB O=C(c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)N1CCN(Cc2ccncc2)CC1 23957295 ATOYEGRSJGAQIX-UHFFFAOYSA-N 494.573 2.612 0 40 JFAB CCOC(=O)C1=C(CN2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)NC(=O)N[C@H]1c1ccco1 25151979 HHPBXMXYEOAZJF-QHCPKHFHSA-N 495.532 2.817 0 40 JFAB CCOC(=O)N1CCN(C(=O)C2CCN(C(=O)c3ccc(Br)cc3)CC2)CC1 28197653 CSTVDIZWZSOYDX-UHFFFAOYSA-N 452.349 2.602 0 40 JFAB Cc1ccc(-n2c(SCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)nnc2-c2ccccc2)cc1 33385832 VKXOWTKCOSFWJM-LJQANCHMSA-N 456.593 2.980 0 40 JFAB O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1 39978561 DMZMGWYKYHKAMH-PQGQHUGISA-N 466.625 2.697 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccccc5)sc4n3)CC2)c1 41077608 PNGXWFAGKUOAMN-UHFFFAOYSA-N 495.630 2.941 0 40 JFAB CCn1cc(C(=O)N2CCC(C)CC2)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1 67338339 VYLXXAYVTLWCBT-UHFFFAOYSA-N 473.643 2.903 0 40 JFAB COc1ccc(CCC(=O)N2CCCN(C(=O)Cc3csc(NC(=O)C(C)C)n3)CC2)cc1 70019522 YGRAUGWYEXXMNJ-UHFFFAOYSA-N 472.611 2.982 0 40 JFAB CN(C)[C@@H]1CCN(C(=O)c2ncn3c(C4CCN(C(=O)c5ccsc5)CC4)ccnc23)C1 96155726 IFODOHGROOKUIM-GOSISDBHSA-N 452.584 2.587 0 40 JFAB COC(=O)Cn1/c(=N/C(=O)c2ccc(Cc3ccccc3)cc2)sc2cc(S(N)(=O)=O)ccc21 100876756 ULLWSULOOXFQRV-LCUIJRPUSA-N 495.582 2.855 0 40 JFAB CC(C)CNC(=O)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 105041011 UGMHKJLYTVDKIL-UHFFFAOYSA-N 479.986 2.999 0 40 JFAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)N(C)C)C3)cc2)c(C)c1 216475009 ZGRHKHMJHYBOIU-SFHVURJKSA-N 494.639 2.561 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 223032341 ZNCGETJSZKQJHE-FQEVSTJZSA-N 496.029 2.976 0 40 JFAB COC(=O)CSc1nnc(NC(=O)[C@@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)s1 223282261 FWKVFURYEKRMMK-SNVBAGLBSA-N 479.005 2.558 0 40 JFAB O=C(Nc1nnc(S(=O)(=O)NCc2ccc3c(c2)OCO3)s1)c1ccc(Cl)cc1 223448279 OQEXMENODXMMDB-UHFFFAOYSA-N 452.901 2.651 0 40 JFAB COc1cc(CNC(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)cc(OC)c1OC 223774023 QZMBYSLJHXZNNL-UHFFFAOYSA-N 472.510 2.853 0 40 JFAB CC[C@@H](C(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1cccc(C)c1)S(C)(=O)=O 223880733 BZAAWWGKVHFTIP-JXFKEZNVSA-N 452.598 2.821 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 224153913 BTWHRNHFTYHZJE-NRFANRHFSA-N 463.575 2.844 0 40 JFAB O=C(NCc1cccc(CN2CCOCC2)c1)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 224743053 DQDJFPIVPYQYIL-JOCHJYFZSA-N 478.014 2.642 0 40 JFAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 225709763 OXDKBWMJSZDCSY-HXUWFJFHSA-N 475.611 2.793 0 40 JFAB CCOC(=O)C1(c2ccc(NC(=O)CN(C)S(=O)(=O)c3ccc(OC)c(OC)c3)cc2)CC1 226037154 RWGUVPWMDHAPHU-UHFFFAOYSA-N 476.551 2.558 0 40 JFAB CS(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(Cl)cc2)CC3)C1 260753547 ZPPMDUUGACHHEV-INIZCTEOSA-N 498.026 2.702 0 40 JFAB COC(=O)c1cc(NS(=O)(=O)c2ccc(NC(=O)N3CCCC3)cc2)cc(C(=O)OC)c1 408585541 ZIOAGWZOAHDPFF-UHFFFAOYSA-N 461.496 2.688 0 40 JFAB COc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)NCCCn1ccnc1)Cc1ccccc1 408635865 IQKKLCVXUMQOSA-UHFFFAOYSA-N 476.986 2.943 0 40 JFAB 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O=C(CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)N1CCCc2ccccc21 9751578 DCJVLLYJKAHLIV-UHFFFAOYSA-N 455.536 2.749 0 40 JFAB Cc1cccc(NC(=O)CN(C[C@@H]2CCCO2)C(=O)Cn2cnc3sccc3c2=O)c1C 9984257 FYBNGOWCIWYMII-KRWDZBQOSA-N 454.552 2.721 0 40 JFAB CCn1c(SCC(=O)N(CC(C)C)[C@H]2CCS(=O)(=O)C2)nc2sc(C)c(C)c2c1=O 11132943 WAXJRTPJWJXLQY-HNNXBMFYSA-N 471.670 2.859 0 40 JFAB COc1ccc2c(c1)CCc1cc(C(=O)OCC(=O)Nc3cccc(S(N)(=O)=O)c3)sc1-2 12176038 BSZRZWNSYQXSKJ-UHFFFAOYSA-N 472.544 2.965 0 40 JFAB Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C)C(=O)NCc2ccccc2)c1C 12472667 DMAJUWYAWLPWGJ-HNNXBMFYSA-N 451.552 2.793 0 40 JFAB O=C(Cn1c(-c2cscn2)nc2ccccc21)N1CCN(S(=O)(=O)c2cccs2)CC1 12540931 NLDZITKBDALWNH-UHFFFAOYSA-N 473.605 2.754 0 40 JFAB COc1ccccc1[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1nccn1C 12601956 JBYOXZIWILLOTB-QFIPXVFZSA-N 486.569 2.874 0 40 JFAB NS(=O)(=O)c1ccc(CCNC(=O)c2ccccc2OCc2cn3ccccc3n2)cc1 12791881 AKELKHNIPSNBEJ-UHFFFAOYSA-N 450.520 2.533 0 40 JFAB COc1cccc(C(=O)NCC(=O)NCCN2C(=O)S/C(=C\c3ccccc3Cl)C2=O)c1 12874738 FWCSETNJQNLQPP-PDGQHHTCSA-N 473.938 2.931 0 40 JFAB CN(CCOc1ccc(Cl)cc1)Cn1nc(CCC(N)=O)n(C[C@H]2CCCO2)c1=S 12944568 DQTDEWUOORHVGM-QGZVFWFLSA-N 453.996 2.633 0 40 JFAB CCCCN(C(=O)c1ccc(N2CCCC2=O)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 13002790 APXHITJSUFMSKW-UHFFFAOYSA-N 475.549 2.741 0 40 JFAB Cc1ccc(-c2csc(NC(=O)COC(=O)[C@@H]3Cc4ccccc4CN3S(C)(=O)=O)n2)cc1 13149476 MKVFIJYFLYUOQQ-FQEVSTJZSA-N 485.587 2.987 0 40 JFAB CCC[C@@H](C(=O)NC[C@H]1CCCO1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1cccc(F)c1 13502834 SVAFHWMACRYMCS-IRLDBZIGSA-N 491.585 2.601 0 40 JFAB Cc1ccc(S(=O)(=O)NCC(=O)N(C[C@H]2CCCO2)[C@@H](C(=O)NC2CCCCC2)C(C)C)cc1 13502886 WTFZHIJHFJFHGL-ZJSXRUAMSA-N 493.670 2.754 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N[C@@H](C)C(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1 14240674 JGGGAPYCSITRRM-AWEZNQCLSA-N 458.544 2.582 0 40 JFAB CN(CC(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1)S(=O)(=O)c1ccc(Cl)cc1 15638455 HXDULDSRNBNUEM-INIZCTEOSA-N 465.959 2.508 0 40 JFAB CCN(C(=O)[C@@H](C)Sc1nnc(-c2ccc(OC(F)F)cc2)o1)[C@@H]1CCS(=O)(=O)C1 16820745 OGDCICFMRAMZLW-DGCLKSJQSA-N 461.512 2.854 0 40 JFAB CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(OCC)cc3)cc2)CC1 16837278 GCPBLQAJCRFPEL-UHFFFAOYSA-N 461.540 2.800 0 40 JFAB CC(=O)Nc1cccc(NC(=O)COc2cccc3ccc(N4CCC(C(N)=O)CC4)nc23)c1 16890534 XUEUUJGHAPZJQX-UHFFFAOYSA-N 461.522 2.912 0 40 JFAB Nc1nc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)nc(Nc2ccccc2Cl)n1 19944539 PGRFLSYYIQPSGV-UHFFFAOYSA-N 453.934 2.897 0 40 JFAB COc1ccc(CCNC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(OC)c2)cc1 20005198 GYIAOZQYUTWJHF-QHCPKHFHSA-N 498.601 2.961 0 40 JFAB COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1C 20045347 NKFPUMMJXFPOGG-UHFFFAOYSA-N 495.623 2.727 0 40 JFAB Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)NCC34CCC(c5ccccc53)c3ccccc34)ccc21 20428150 XCMFJGYCIPUHBE-UHFFFAOYSA-N 487.581 2.741 0 40 JFAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCCNCCO)n2Cc2ccccc2)c1 21548948 ZZPQJZRJPCQWOF-UHFFFAOYSA-N 489.667 2.698 0 40 JFAB CCN(CC(=O)NCc1cccs1)C(=O)CSc1nc(C)c(C)n1C[C@H]1CCCO1 22092222 SCILRJRCEPNLBS-QGZVFWFLSA-N 450.630 2.997 0 40 JFAB CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1nc(CN2C[C@@H](C)O[C@H](C)C2)cs1 22301061 OYBVJHVRDAGNQR-VTJXTGGHSA-N 455.584 2.920 0 40 JFAB CCn1c(=O)c(C)nc2cc(C(=O)NC[C@H](c3ccc(OC)c(OC)c3)N3CCOCC3)ccc21 22702839 ZBTBHYJFCPDAQR-JOCHJYFZSA-N 480.565 2.545 0 40 JFAB CN(CC(=O)Nc1ccccc1Br)C(=O)CN1CCN(Cc2ccccc2)CC1 22912510 CKEVMQVQPPNIJK-UHFFFAOYSA-N 459.388 2.664 0 40 JFAB CC(C)n1ncc2c(C(=O)N3CCN(Cc4cc(=O)n5ccsc5n4)CC3)cc(C3CC3)nc21 23989905 KVKXFDRJVSTMNJ-UHFFFAOYSA-N 477.594 2.917 0 40 JFAB O=C(COc1cc(Cl)ccc1Cl)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 24991157 KMSWNOTYYCTMSP-UHFFFAOYSA-N 487.361 2.677 0 40 JFAB CCOc1ccc(OC[C@@H](O)CN(CC)Cc2nc3cc(OC)c(OC)cc3c(=O)[nH]2)cc1 25660341 VEOWBFQRXWQUMF-INIZCTEOSA-N 457.527 2.601 0 40 JFAB COCCCn1c(SCC(=O)N2CCc3sccc3[C@@H]2c2cccs2)n[nH]c1=O 29633956 WVIAOULEXHEBQL-QGZVFWFLSA-N 450.611 2.997 0 40 JFAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1)c1ccc(S(C)(=O)=O)cc1 31712210 ZHOPBUAEAHJOKQ-QGZVFWFLSA-N 464.609 2.509 0 40 JFAB CC(C)[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NCCN1c2ccccc2CC[C@@H]1C 32934719 XLJUGKDTNCPDTH-HTAPYJJXSA-N 454.596 2.707 0 40 JFAB CC(=O)OC[C@@H]1O[C@H](Oc2cc(C(C)C)ccc2C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 34738099 XPSRJIDOWVLUTQ-LSDVVMKASA-N 480.510 2.580 0 40 JFAB CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@H](O)CC(=O)O1 35653114 SOEGVMSNJOCVHT-YXWZHEERSA-N 463.531 2.882 0 40 JFAB CC(C)(C)NC(=O)[C@@H]1N(c2cccnc2)C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3F)[C@@]3(C)C=C[C@]21O3 36383324 JSWKVDFMYAQIAI-DDLMJQNMSA-N 478.524 2.819 0 40 JFAB CC(C)(C)NC(=O)[C@H]1CN(Cc2cnc(N3CCCCC3)nc2)C[C@@]12Cc1ccccc1C(=O)N2 57774247 OOVDLEHPJLUAJN-AMGIVPHBSA-N 476.625 2.538 0 40 JFAB COC(=O)C[C@H](NC(=O)CNS(=O)(=O)c1ccc(Br)s1)c1ccccc1Cl 62613288 ULVJMWQXPANJSJ-LBPRGKRZSA-N 495.804 2.863 0 40 JFAB CN(C(=O)CS(=O)(=O)Nc1ccc(N2CCCCC2)cc1)C1CCN(Cc2ccncc2)CC1 72277201 DWUHKMNPRATLCA-UHFFFAOYSA-N 485.654 2.937 0 40 JFAB CCOC(=O)/C=c1\s/c(=C/c2ccc(Cl)cc2)c(=O)n1Cc1ccc(C(=O)OC)cc1 96794343 RAXFJBZCHZWLLO-JFUXKBHTSA-N 457.935 2.571 0 40 JFAB CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(CC(=O)N3CCCC3)cc2)cc1 222666867 TZLSOFPWEFPPNG-UHFFFAOYSA-N 459.568 2.557 0 40 JFAB C[C@H](C(=O)N1CCN(C/C=C/c2ccccc2)CC1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 223741916 YNCFWWCAEWWNAN-AHKGRUIUSA-N 463.550 2.977 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 224365546 WXRWGUKLMYUYPR-HXUWFJFHSA-N 463.575 2.844 0 40 JFAB COc1ccc(OC)c(N([C@@H](C)C(=O)NCc2ccc(CN3CCCC3)cc2)S(C)(=O)=O)c1 224508501 FWRUBYBGDKAMSF-SFHVURJKSA-N 475.611 2.771 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccccc3-n3ccnc3C)CC2)cc1 225496921 XGUHRGIYCPWVHO-UHFFFAOYSA-N 468.579 2.906 0 40 JFAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 225571033 GTUJGXUXZHEAGC-INIZCTEOSA-N 491.997 2.817 0 40 JFAB COc1ccc(CCNC(=O)[C@@H]2CN(C)C[C@@H]2c2cccc(CNC3CCNCC3)c2)cc1 257210524 BUZPVONLJJAISX-CLJLJLNGSA-N 450.627 2.541 0 40 JFAB COc1ccc(C2(C(=O)N3CC[C@](O)(CN(C)Cc4ccc(F)cc4)C3)CCOCC2)cc1 257281387 OOYJQVRFHHAMQM-VWLOTQADSA-N 456.558 2.978 0 40 JFAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 260905631 OZOYNQRHHUQWNX-UXHICEINSA-N 459.612 2.948 0 40 JFAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(Cc3ccccc3)CC2)cc1Cl 408622967 OKOORTBUCLYORD-KRWDZBQOSA-N 466.003 2.750 0 40 JFAB O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Br)cc1)NCCCO 409081507 PTAHLJBTYYHSHC-UHFFFAOYSA-N 475.792 2.792 0 40 JFAB C[C@H](CNC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)N1CCc2sccc2C1 520643823 YUOMUVFMGNHEAC-CQSZACIVSA-N 493.559 2.984 0 40 JFAB O=C(COc1ccc(CN2CCC(O)(COc3cccc(Cl)c3)CC2)cc1)N1CCOCC1 585270066 DBKYXSHEASJGGS-UHFFFAOYSA-N 474.985 2.984 0 40 JFAB Cc1ccc2nccc(N3CCC[C@@](O)(CN(C)C(=O)c4nc5nc(C)cc(C(F)F)n5n4)C3)c2n1 2037880201 PJFADRSBLGHGIQ-XMMPIXPASA-N 496.522 2.725 0 40 JFAB O=C(CNc1ncco1)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)CNc3ncco3)cc2)cc1 1670245 RPKOHKQZDIKLQW-UHFFFAOYSA-N 496.505 2.597 0 40 JFAB CCOC(=O)C1=C2c3ccccc3N[C@H]2N(C(=O)OCC)N(C(=O)OCC)[C@@H]1C(=O)OCC 1709036 UYHFUNJCLNLAEO-ROUUACIJSA-N 461.471 2.532 0 40 JFAB CC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)c1C 3370743 JLNJULLRVUWFMT-UHFFFAOYSA-N 458.492 2.945 0 40 JFAB CCCn1c(=O)c2ccccc2n2c(SCC(=O)NCc3ccc4c(c3)OCO4)nnc12 3375748 KOUIHNQTQXZKNQ-UHFFFAOYSA-N 451.508 2.591 0 40 JFAB COc1cc2cc(CN(Cc3cccnc3)C(=S)NCCCN(C)C)c(=O)[nH]c2cc1OC 6135734 SFEQBQMMKVWEPI-UHFFFAOYSA-N 469.611 2.769 0 40 JFAB CCN(CC)CCN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C(=S)NC[C@H]1CCCO1 6193313 GAFRYFXEYBCUQH-LJQANCHMSA-N 476.643 2.743 0 40 JFAB CCN(C(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1C)[C@H]1CCS(=O)(=O)C1 9003948 XSFYQONFNRVVAZ-HNNXBMFYSA-N 477.633 2.790 0 40 JFAB COc1ccc(NC(=O)C2CCN(Cc3ccc(C)cc3)CC2)cc1S(=O)(=O)N1CCOCC1 9062594 MSALSASRHVIALO-UHFFFAOYSA-N 487.622 2.875 0 40 JFAB O=C(NCCc1nc2ccccc2[nH]1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 9115855 ACRCGRCADKKREA-UHFFFAOYSA-N 492.399 2.584 0 40 JFAB O=C(NCCc1ccccc1)[C@H]1CCCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)C1 9306508 MYLDAKMVATZBJP-FQEVSTJZSA-N 455.580 2.573 0 40 JFAB CC(=O)Nc1cccc(C(=O)N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)c1 9316245 WUJOUFMSYGRIMO-UHFFFAOYSA-N 466.357 2.554 0 40 JFAB CCOC(=O)C1=C(CSc2nnnn2-c2ccc(C)cc2)NC(=O)N[C@@H]1c1cccs1 9316506 RGAPJMUKHFDAGN-QGZVFWFLSA-N 456.553 2.996 0 40 JFAB Cc1ccc(CN(C(=O)COc2c(F)c(F)c(F)c(F)c2F)[C@H]2CCS(=O)(=O)C2)o1 9431397 JWZAXCMPADRAOH-JTQLQIEISA-N 453.385 2.878 0 40 JFAB CCOC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1C1CCCC1 9612990 UYUWNPDRIVSLPP-UHFFFAOYSA-N 480.612 2.736 0 40 JFAB CCOC(=O)c1c(NC(=O)CN2C(=O)c3ccccc3C2=O)sc2c1CCN(C(=O)OCC)C2 9639240 BIUABASWQPCNDO-UHFFFAOYSA-N 485.518 2.674 0 40 JFAB COc1ccccc1NS(=O)(=O)c1cccc(C(=O)OCC(=O)NC(=O)NCCC(C)C)c1 9662616 YKKBHIWXXBJRDJ-UHFFFAOYSA-N 477.539 2.525 0 40 JFAB Cc1oc(C)c(C(=O)N[C@H](Cc2ccccc2)C(=O)O)c1C(=O)N[C@H](Cc1ccccc1)C(=O)O 10041771 BSFAJVATOJUORE-WOJBJXKFSA-N 478.501 2.748 0 40 JFAB biogenic,in-vitro COc1ccc(-c2cn3c(C(=O)NCCc4ccc(S(N)(=O)=O)cc4)csc3n2)cc1 11902250 FTVZWXYRBQNWBD-UHFFFAOYSA-N 456.549 2.691 0 40 JFAB COc1ccc(C(=O)Nc2nnc(C)s2)cc1S(=O)(=O)N1C[C@H](c2ccccc2)CC1=O 12427717 AAXDNFGGNDWSMG-MRXNPFEDSA-N 472.548 2.812 0 40 JFAB O=C(CSc1ncnc2sc3c(c12)CCC3)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 12469639 HMKCSOFAEKUPCH-UHFFFAOYSA-N 490.632 2.932 0 40 JFAB CC(=O)c1ccccc1NCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 12562504 AAYFKKYORUFHAZ-UHFFFAOYSA-N 451.548 2.987 0 40 JFAB CCCCOc1ccc(C(=O)NCC(=O)OCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1 12563710 JKFWISCEHCKWHK-UHFFFAOYSA-N 487.578 2.816 0 40 JFAB C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)N[C@H](c3cccc(F)c3)c3nccn3C)cc2)C[C@@H](C)O1 12629745 UVGVJDJXLMKSHT-DRSNIGMVSA-N 486.569 2.877 0 40 JFAB CNS(=O)(=O)Cc1ccc(CNC(=O)c2cn(Cc3ccccc3)nc2-c2cccnc2)cc1 12857330 NTKBUJBCUUWURG-UHFFFAOYSA-N 475.574 2.973 0 40 JFAB CN(C(=O)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 13037826 XRPRHKQZCPKRNR-QFIPXVFZSA-N 496.523 2.898 0 40 JFAB CC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)OCC(=O)NCC(=O)Nc1c(C)cc(C)cc1C)(C3)C2 13100612 HPBUHOKMFZFDSM-ADXLDGDMSA-N 469.582 2.685 0 40 JFAB CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nnc([C@H]3COc4ccccc4O3)n2N)c1C 13145635 CWUORLBKDRTMRF-MRXNPFEDSA-N 457.512 2.601 0 40 JFAB CC(C)[C@@H](C(=O)NC1CCCC1)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccccc1 13151058 OKUFGBZSOSYELA-QFIPXVFZSA-N 461.584 2.670 0 40 JFAB CNC(=O)c1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)ccc1OC 13678117 XRICLTIPTNCPNB-UHFFFAOYSA-N 493.538 2.796 0 40 JFAB C/C=C/c1ccc(OCC(=O)N2CCN(S(=O)(=O)c3cc(OC)ccc3OC)CC2)c(OC)c1 15091900 ANUXCYNLUXJNPN-AATRIKPKSA-N 490.578 2.657 0 40 JFAB Cc1nn(C)c(C)c1NC(=O)[C@@H](C)Sc1nnc(N2CCOCC2)n1-c1cccc(F)c1 18960097 PQEZAIJSKDPILK-OAHLLOKOSA-N 459.551 2.713 0 40 JFAB Cn1c(=O)c2c(nc(CN3CCc4ccccc4C3)n2Cc2c(F)cccc2Cl)n(C)c1=O 20533419 FLKRYZOMNAGFFS-UHFFFAOYSA-N 467.932 2.833 0 40 JFAB O=C(CSc1nnnn1-c1ccc(O)cc1)N1CCN(Cc2cccc3ccccc23)CC1 22087631 RPJKRKAQVQCMNY-UHFFFAOYSA-N 460.563 2.958 0 40 JFAB COc1ccccc1N1CCN(C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccccc2)CC1 22246297 OFKKPCLPODUMHU-QHCPKHFHSA-N 479.602 2.934 0 40 JFAB O=C(Cc1csc(-c2ccccc2)n1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 23845789 VVTKZXDCMBSSCQ-UHFFFAOYSA-N 451.577 2.766 0 40 JFAB O=C(CSc1ncnc2sccc12)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 27248498 BBJJHRKPLHAHBA-NTUHNPAUSA-N 460.606 2.928 0 40 JFAB CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)Cn1c(C(F)(F)F)nc2ccccc21 32820392 UQONFKWPFLLDBC-UHFFFAOYSA-N 452.458 2.895 0 40 JFAB O=C1C[C@@H](C(F)(F)F)N(C(=O)CN2C(=O)N[C@]3(CCOc4ccccc43)C2=O)c2ccccc2N1 32878840 JYZPOEARCAGVTK-JTSKRJEESA-N 488.422 2.523 0 40 JFAB CCOC(=O)c1ccc(NC(=O)CN(c2cc(OC)ccc2OC)S(C)(=O)=O)c(Cl)c1 38756105 GFJBLIMWOVCNDW-UHFFFAOYSA-N 470.931 2.939 0 40 JFAB CC(C)(C)OC(=O)N1CCC[C@H](C(=O)N[C@@H]2CCCN(S(=O)(=O)c3c(F)cccc3F)C2)C1 40149869 WTSDMYZKDLPYIP-JKSUJKDBSA-N 487.569 2.881 0 40 JFAB CC[C@@H](c1nnnn1CCOC)N(Cc1cccnc1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O 57641408 MWOWHPRBBCNDKD-NRFANRHFSA-N 493.568 2.727 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(Cc3cccs3)C[C@@H]3CCCO3)CC2)cc1 58172459 AIQRFJVWJREOFN-FQEVSTJZSA-N 477.652 2.571 0 40 JFAB Cc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4ccc(Br)cc4)[C@@H]3C2=O)cc1C 101389261 PJZIAQZYDJETHO-ROUUACIJSA-N 456.300 2.998 0 40 JFAB CCC(=O)N1CCc2cc(S(=O)(=O)Nc3ccccc3C(=O)NC[C@H]3CCCO3)ccc21 222768096 OGALCKKREMVPSX-QGZVFWFLSA-N 457.552 2.695 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 223028520 RYSSCEBPPGKECR-NRFANRHFSA-N 459.612 2.931 0 40 JFAB COc1ccc(CCNS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1OC 223162077 XQBSPDLDKKNJOJ-UHFFFAOYSA-N 482.971 2.982 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 223307487 ZXKRFWNYGYMNCR-QGZVFWFLSA-N 498.388 2.691 0 40 JFAB COc1ccc(CN(C)C(=O)C2CCN(S(=O)(=O)c3cc(OC)ccc3OC)CC2)cc1 226078158 WJKRJUDODCSNDO-UHFFFAOYSA-N 462.568 2.772 0 40 JFAB O=C(c1cccc(Oc2ncccn2)c1)N1CC[C@](O)(CN2CCN(c3ccccc3)CC2)C1 257256684 KMLZIQAVFMUKPL-SANMLTNESA-N 459.550 2.668 0 40 JFAB COc1ccc([C@H]2CN(C(C)=O)[C@@H]3CCN(CC(=O)NCCc4nc5ccccc5[nH]4)C[C@H]23)cc1 257271432 MYHQOOMUGSEPNY-TZBSWOFLSA-N 475.593 2.567 0 40 JFAB COc1ccc(C2=NO[C@@](C)(C(=O)N3CCC[C@](C(=O)N(C)C)(c4ccccn4)C3)C2)cc1 257327674 XCFYOQUFEYCACL-JWQCQUIFSA-N 450.539 2.622 0 40 JFAB COc1cccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 260768060 VZIXPFFASFLZSU-LJQANCHMSA-N 475.611 2.712 0 40 JFAB COc1ccc(OC)c(N([C@H](C)C(=O)Nc2nnc(SC(C)C)s2)S(C)(=O)=O)c1 260813099 PRPIBXLDSPSQAI-LLVKDONJSA-N 460.603 2.849 0 40 JFAB CCOc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1NC(=O)c1ccccc1 408558783 TUIHORPNTHOKKB-UHFFFAOYSA-N 475.548 2.786 0 40 JFAB CNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Br)c(C)c3)cc2)C1 408615276 OICOVELWNWOKBX-AWEZNQCLSA-N 460.328 2.874 0 40 JFAB CC(=O)c1cccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(C(C)(C)C)cc3)C2)c1 408653084 HUDXUCRGONHLDX-LJQANCHMSA-N 479.533 2.862 0 40 JFAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCOCC1)c1ccc(Cl)c(Cl)c1 409313353 IQSPVEOODICFDU-UHFFFAOYSA-N 486.377 2.871 0 40 JFAB COc1cc([C@@H]2CC(=O)N=C3N=CNN32)ccc1OCC(=O)Nc1ccc(Br)c(C)c1 409377675 KEUMXPHTYRXHRS-INIZCTEOSA-N 486.326 2.960 0 40 JFAB COc1ccc(CN2C(=O)N[C@@H](CC(=O)N3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@@H]56)[C@@H]43)C2=O)cc1 524731354 UGLFKQGMTPSJCI-LVBBYBRXSA-N 492.620 2.927 0 40 JFAB biogenic COc1ccc(CN(C)[C@H]2CN(Cc3ccc(OCCCN4CCCC4=O)cc3)C[C@@H]2O)cc1 585270752 QALLNTWDNYKUIZ-UIOOFZCWSA-N 467.610 2.764 0 40 JFAB O=C(C[C@@]1(COc2ccc(F)cc2)CN(C(=O)Cc2ccc(Cl)cc2)CCO1)N1CCOCC1 585283226 DOIXOGFUMXDSFC-VWLOTQADSA-N 490.959 2.947 0 40 JFAB Cc1cc(CN2C(=O)CC3(CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)n3nccc32)no1 1772596528 PQWFVBQBHQOYRA-UHFFFAOYSA-N 475.958 2.950 0 40 JFAB CS(=O)(=O)N1CCN(c2ccc(NC(=O)c3cccc(I)c3)cc2)CC1 1261998 UOISZETURVOUAF-UHFFFAOYSA-N 485.347 2.625 0 40 JFAB CC(C)(C)n1nnnc1CN(Cc1cccnc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 1373719 ZOHLNILJDBRDRO-UHFFFAOYSA-N 461.526 2.638 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3Cc4ccccc4CN3C(=O)c3ccco3)CC2)cc1 2649628 ZIUKTRZHWHXEQI-QHCPKHFHSA-N 493.585 2.688 0 40 JFAB COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3ccc(C)cc3)[nH]c2=O)cc1OC 2712601 HKKHGJULNDSKDU-UHFFFAOYSA-N 469.523 2.661 0 40 JFAB COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3cccc(C)c3C)[nH]c2=O)cc1OC 2712602 AHAKCNJYQGRSIE-UHFFFAOYSA-N 483.550 2.969 0 40 JFAB COc1ccc(C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1S(=O)(=O)N1CCOCC1 3608326 HXIIUIVCIBSWLW-UHFFFAOYSA-N 460.430 2.867 0 40 JFAB CCn1c(Cn2nnc(-c3ccccc3)n2)nnc1SCC(=O)Nc1cccc(C(C)=O)c1 4388680 GQRPUWSWSKKAOW-UHFFFAOYSA-N 462.539 2.933 0 40 JFAB CC1CCN(S(=O)(=O)c2ccc3[nH]cc(C(=O)NC[C@@H]4COc5ccccc5O4)c(=O)c3c2)CC1 6296558 HAYLLASFIRCHKN-QGZVFWFLSA-N 497.573 2.519 0 40 JFAB O=S(=O)(NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCN(c2ccc(F)cc2)CC1)c1cccs1 8635645 LOYYGGTUIBLMPJ-CNNODRBYSA-N 478.659 2.698 0 40 JFAB biogenic,in-vitro COc1ccc([C@@H](CNC(=O)[C@@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)N2CCCCC2)cc1 8751602 IYZWCAWFALEORB-XZOQPEGZSA-N 496.633 2.952 0 40 JFAB CCOC(=O)c1c(C)n(S(C)(=O)=O)c2ccc(N(C(=O)c3cccs3)S(C)(=O)=O)cc12 8870515 CXMTXJZUQRKOCC-UHFFFAOYSA-N 484.577 2.602 0 40 JFAB O=C(OCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)c1cccnc1Cl 8876990 YDVJJWQEHSUORQ-UHFFFAOYSA-N 473.938 2.578 0 40 JFAB CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2CCC3(CC2)OCCO3)s1 8912430 VYECQKLWTIAQSY-UHFFFAOYSA-N 493.028 2.766 0 40 JFAB CCn1cc(C(=O)NCCCCCC(=O)NCc2ccncc2)c(=O)c2cc3c(cc21)OCO3 9061035 ZFAPPDHVVHOJEN-UHFFFAOYSA-N 464.522 2.752 0 40 JFAB O=C(CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)OCC(=O)C12CC3CC(CC(C3)C1)C2 9396796 IAHDEQHRIDEINQ-UHFFFAOYSA-N 477.579 2.845 0 40 JFAB COc1ccccc1N(CC(=O)Nc1ccc(C(N)=O)cc1)S(=O)(=O)c1ccc(F)cc1 9440894 RFAONPMRVXIAGL-UHFFFAOYSA-N 457.483 2.767 0 40 JFAB COc1ccc(C(C)(C)C)cc1NC(=O)COC(=O)CN1C(=O)N[C@@]2(CCCC[C@H]2C)C1=O 9507914 PBPFPBXQOACFMT-OYLFLEFRSA-N 459.543 2.975 0 40 JFAB O=C(Cn1cnc2ccccc2c1=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 9594943 OBFKEYUADVLQHS-UHFFFAOYSA-N 492.513 2.607 0 40 JFAB CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1OCC(=O)Nc1cc(OC)cc(OC)c1 9761927 BMYQVMRLKBQQNE-UHFFFAOYSA-N 467.478 2.752 0 40 JFAB COc1ccc(N([C@@H](C)C(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)S(C)(=O)=O)cc1Cl 10333852 GOTCMRBFZNHTHQ-ZDUSSCGKSA-N 490.003 2.538 0 40 JFAB O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 12529530 ZPYULXSEQFPJIL-SFHVURJKSA-N 491.997 2.852 0 40 JFAB Cc1ccc(-n2c(SCC(=O)N(C)C[C@H]3COc4ccccc4O3)nnc2N2CCOCC2)cc1 12641319 DIJPWXWQEJUHSR-FQEVSTJZSA-N 495.605 2.803 0 40 JFAB COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)C3=Cc4cc(Cl)ccc4OC3)CC2)c1 12733103 AXEJAYLGNZIWRS-UHFFFAOYSA-N 478.954 2.666 0 40 JFAB O=C(CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 13096729 BEKYUYHKKWYAFQ-PMACEKPBSA-N 459.568 2.531 0 40 JFAB Cn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 13117202 ODSTZZVKSFIFDJ-UHFFFAOYSA-N 471.608 2.921 0 40 JFAB COc1ccc([C@@H](c2nnnn2Cc2cccs2)N2CCN(C(=O)c3ccco3)CC2)cc1 13505308 RKHGZWRVFTUECR-NRFANRHFSA-N 464.551 2.932 0 40 JFAB C[C@@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)N2CC=C(c3ccccc3)CC2)C1=O 14198297 YBENAURRRPZDOF-SANMLTNESA-N 461.518 2.931 0 40 JFAB CCS(=O)(=O)N(CC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccc2c(c1)OCO2 14399233 WHTWFCYKKYYWFX-UHFFFAOYSA-N 499.511 2.939 0 40 JFAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)CNC(=O)COc2ccccc2)ccc1C 15513543 BJJYUNOKIYZWLP-UHFFFAOYSA-N 483.546 2.938 0 40 JFAB COc1ccc(-n2ccn3c(CCC(=O)NCCc4ccc(Cl)cc4)nnc3c2=O)cc1 15736430 QJFXVROAYDGUMY-UHFFFAOYSA-N 451.914 2.834 0 40 JFAB CC[C@@H](C(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1OC)N(c1ccccc1)S(C)(=O)=O 20460491 PZHCPSPFLRBNQH-FQEVSTJZSA-N 495.623 2.663 0 40 JFAB COc1ccc(OC)c(S(=O)(=O)NCCc2ccc(S(=O)(=O)NC3CCCCC3)cc2)c1 22227602 BVZAUAJCYYLQBC-UHFFFAOYSA-N 482.624 2.836 0 40 JFAB CC(C)c1ccc(N(CC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)cc1 22330442 HIZAHASOOLLZOO-INIZCTEOSA-N 452.598 2.857 0 40 JFAB C[C@H](NC(=O)COC(=O)CNS(=O)(=O)c1ccc(Cl)c(Cl)c1)c1ccc(F)cc1F 22618224 GURFDOUGNAPTBN-JTQLQIEISA-N 481.304 2.971 0 40 JFAB COc1ccccc1N1C[C@@H](C(=O)Nc2cc(C(C)(C)C)nn2[C@H]2CCS(=O)(=O)C2)CC1=O 23360959 AMYUFCGMUIYSHI-HOTGVXAUSA-N 474.583 2.540 0 40 JFAB Cc1nn(CN2CCN(S(=O)(=O)c3ccc(Br)cc3Cl)CC2)c(=S)o1 23718331 ICVLSKIVJLDMSS-UHFFFAOYSA-N 467.798 2.894 0 40 JFAB CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)CSc1cccc2cccc(Cl)c12 25606596 HWEJOQXUEOSBLS-OAHLLOKOSA-N 455.001 2.737 0 40 JFAB CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccncc3)n2N)sc(C(C)=O)c1C 27546069 ZISCVFGYXASGPS-UHFFFAOYSA-N 460.541 2.534 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1 32094371 BSFPJOWPRSDVBM-UHFFFAOYSA-N 452.536 2.648 0 40 JFAB COc1ccc(NC(=O)c2cn(C)nc2S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1 33310009 IHRWVHRVFHOELG-UHFFFAOYSA-N 489.985 2.845 0 40 JFAB O=C(Cn1nc2c(SC3CCCCC3)nccn2c1=O)N1CCN(c2ccc(F)cc2)CC1 35528152 VPKROUHGCUTDTK-UHFFFAOYSA-N 470.574 2.804 0 40 JFAB COc1cc([C@H]2CC(=O)N=C3NC=NN32)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1 38187520 PRTJEIVLDFHKHR-OAHLLOKOSA-N 461.400 2.907 0 40 JFAB COc1cccc(-c2ccc(=O)n(CCC(=O)N3CCN(c4ccc(C(C)=O)cc4)CC3)n2)c1 41252573 CIXHSXSXDUWZSM-UHFFFAOYSA-N 460.534 2.860 0 40 JFAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)CCCNC(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1 46086650 ADMZSJPBDNQUHA-HSZRJFAPSA-N 495.620 2.901 0 40 JFAB CCOC(=O)c1ccccc1NC(=O)CN1C(=O)N[C@@H](c2cc(C)ccc2C)C2=C1COC2=O 67288698 JFHIQBILJRUZMU-QFIPXVFZSA-N 463.490 2.996 0 40 JFAB CCCN(CCC)C(=O)c1cn(C)nc1S(=O)(=O)N1CCN(c2ccc(Cl)cc2)CC1 67337675 XPMISJDYKDJBSJ-UHFFFAOYSA-N 468.023 2.847 0 40 JFAB COC(=O)c1ccccc1NC(=O)COC(=O)COc1ccc(I)cc1 72330989 VIVHAVMIXOTGRW-UHFFFAOYSA-N 469.231 2.639 0 40 JFAB COc1ccc2c(c1OC)C(=O)N1c3ccc(Br)cc3-c3nc(=O)c(C)nn3[C@@H]21 79000477 YXQSHDOGKMHIGF-IBGZPJMESA-N 455.268 2.914 0 40 JFAB C[C@H](NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(F)cc2)CC1)C(=O)NCCc1ccccc1 101487430 ZYMMEQUUIIJDNJ-SESVDKBCSA-N 489.613 2.774 0 40 JFAB O=C1/C(=C\N[C@H]2CCS(=O)(=O)C2)c2ccccc2C(=O)N1c1cccc(Br)c1 102578635 OBWIRIJGZVMJQF-DZBQEORWSA-N 461.337 2.754 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CCc1ccc(S(=O)(=O)NCC(C)C)cc1 222847192 ALWJGWPMDCWAQT-UHFFFAOYSA-N 481.640 2.751 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 223430400 JVFAOOYIHDENLH-NRFANRHFSA-N 475.611 2.631 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 224241720 MOSHEGKDOIHXED-OAQYLSRUSA-N 463.575 2.844 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCc1ccc(-n2ccnc2)cc1 225145300 XXVZDLXMBGSWIX-UHFFFAOYSA-N 468.579 2.914 0 40 JFAB CC[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1)c1ccc(S(C)(=O)=O)cc1 225513199 GGYITFAGQPKATP-NQIIRXRSSA-N 464.609 2.758 0 40 JFAB CC1(C)Oc2ccc(Cl)cc2[C@@H]2O[C@@H]3CCCN(C(=O)CCNS(C)(=O)=O)[C@@H]3C[C@H]21 257335908 YMKBLDJLPSWUHA-CIWUYKSXSA-N 456.992 2.888 0 40 JFAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCCN3CCOCC3)cc2)cc1Cl 408608656 RTHPGCGOXMVJQI-UHFFFAOYSA-N 482.002 2.667 0 40 JFAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC 408705562 IOYSDHIPCKIFJW-OAHLLOKOSA-N 461.540 2.738 0 40 JFAB Cc1cc(Cl)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]2[C@@H]2CCCN21 504214179 MDTOGXSDUDCCGZ-SBSRMGESSA-N 479.920 2.851 0 40 JFAB biogenic COCCNC(=O)[C@H]1C[C@@H](NC2CCC(F)(F)CC2)[C@H](c2cnc(-c3ccccc3)[nH]2)[C@@H]1O 2332241976 ZTYPAXVHTUZAJB-UYWIDEMCSA-N 462.541 2.840 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1 1197298 ZBULZXVTSFGGNS-YJADQXIJSA-N 494.569 2.911 0 40 JFAB CC(=O)c1ccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)CC2)cc1 3378330 ORKNYOUVYSVUTA-UHFFFAOYSA-N 473.570 2.778 0 40 JFAB O=S(=O)(/C=C/c1ccccc1)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1 3453024 KMBOTVVPGPHGDZ-XNTDXEJSSA-N 476.498 2.892 0 40 JFAB CC(=O)Oc1ccc([C@@H]2c3cc(OC(C)=O)c(OC(C)=O)cc3C[C@H]3C(=O)OC[C@@H]32)cc1OC(C)=O 4404418 DNMNGEFEECGXMP-OHUGHZGNSA-N 496.468 2.865 0 40 JFAB CCOc1ccc2[nH]c(=O)c(CN(CCN3CCCC3)C(=S)NCCCN(C)C)cc2c1 6196622 JCTOWMAUABOKPM-UHFFFAOYSA-N 459.660 2.651 0 40 JFAB O=C1NC(=O)/C(=C\c2cc(I)cc(I)c2O)S1 8435509 KLPMKZUZAWSQTB-FARCUNLSSA-N 473.029 2.925 0 40 JFAB C[C@@H](OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1)C(=O)N(C)c1ccccc1 8723475 XEAPDIAUJDAFJQ-QGZVFWFLSA-N 459.568 2.745 0 40 JFAB CC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(CCOc1ccccc1)c1c(C)cc(C)cc12 8843731 OXOVOZPXPMBKFW-HSZRJFAPSA-N 452.536 2.884 0 40 JFAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)N3CCN(c4ccc(C)cc4)CC3)s2)cc1 9252332 QSFGGQCBINHGQM-UHFFFAOYSA-N 457.581 2.918 0 40 JFAB Cc1ccccc1NC(=O)Cc1nc(COC(=O)CCN2C(=O)NC3(CCCC3)C2=O)cs1 9514598 CZWFEYQGVTWMOZ-UHFFFAOYSA-N 470.551 2.931 0 40 JFAB COc1ccccc1NC(=O)C1=C(C)Nc2nnnn2[C@H]1c1cc(OC)c(OC)cc1OC 9731857 UZYBQAMSJSWMBY-FQEVSTJZSA-N 452.471 2.635 0 40 JFAB NC(=O)c1c(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)sc2c1CCCC2 10186805 YIIDPRZYYKRTGQ-UHFFFAOYSA-N 453.611 2.827 0 40 JFAB COCCNC(=O)c1ccccc1NC(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O 10330643 XFIAPHQOIIAHKZ-UHFFFAOYSA-N 461.584 2.865 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc2nnc(S[C@H](C(=O)NC3CC3)c3ccccc3)n2c1 11181655 UOPSRFKRFVMTQW-IBGZPJMESA-N 459.597 2.872 0 40 JFAB O=C(CCc1ncc(-c2ccc(F)cc2F)o1)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 11402477 UTKTUKVFSCKWRI-UHFFFAOYSA-N 491.516 2.890 0 40 JFAB O=S(=O)(Nc1ccc(N2CCCCCC2)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 12560862 MLOMOAILNTZBCR-UHFFFAOYSA-N 479.624 2.889 0 40 JFAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cccc(Br)c1 12618614 MNIGMQMYQRTOOT-UHFFFAOYSA-N 468.325 2.510 0 40 JFAB NC(=O)c1nsc(C(=O)N(Cc2ccccc2F)[C@H](C(=O)NC2CCCC2)c2ccco2)c1N 12703338 ICLIXKNAUGNYDT-IBGZPJMESA-N 485.541 2.999 0 40 JFAB O=C(NC1CC1)[C@@H](c1ccc(F)cc1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 12746240 FYXBBDWHSLVAKE-HXUWFJFHSA-N 451.951 2.805 0 40 JFAB Cc1c(-c2ccccc2)sc(NC(=O)Cn2nc3ccccn3c2=O)c1C(=O)N1CCOCC1 12747707 MWCOCMLNVYPIKO-UHFFFAOYSA-N 477.546 2.644 0 40 JFAB 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)Nc1cccc2ccccc12 12776555 CBXWEHZCCRTGAR-GHGOAMOVSA-N 470.522 2.680 0 40 JFAB biogenic CC[C@H](C)N(C(=O)COc1ccccc1C(=O)NCc1ccccc1)[C@@H]1CCS(=O)(=O)C1 12854376 OSBOZLPHFXGLTM-AZUAARDMSA-N 458.580 2.810 0 40 JFAB C[C@@H]1CCC[C@H](NC(=O)CN2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)[C@@H]1C 13057003 SRAOSMPBFFMRKS-MDZRGWNJSA-N 472.449 2.696 0 40 JFAB Cc1occc1-c1nnc(SCC(=O)N(C2CCCCC2)[C@H]2CCS(=O)(=O)C2)n1C 13117390 DJDXQBTUJNJJNJ-INIZCTEOSA-N 452.602 2.824 0 40 JFAB COCCn1nnnc1[C@@H](c1ccc(OC)cc1OC)N1CCN(c2nc3ccccc3s2)CC1 13496390 KCODCXNDJUDTOP-JOCHJYFZSA-N 495.609 2.858 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@@H](C)C(=O)NCc3cccc(Cl)c3)C2)cc1 13624764 HZIXDAKKVUBCJC-WMZOPIPTSA-N 494.013 2.570 0 40 JFAB Cc1ccc(C(=O)N(C)CC(=O)Nc2cccc3ccccc23)cc1S(=O)(=O)N1CCOCC1 14092892 STMGCNRUZWKVMY-UHFFFAOYSA-N 481.574 2.880 0 40 JFAB COC[C@H](C)n1c(SCC(=O)NC(=O)Nc2ccc3c(c2)OCO3)nc2ccccc2c1=O 14109367 IFJWPOUCXHDTQL-ZDUSSCGKSA-N 470.507 2.773 0 40 JFAB CCOc1ccc(-n2nnc3c(N4CCN(S(=O)(=O)c5ccc(C)cc5C)CC4)ncnc32)cc1 15884200 SOJCSONXJLXZTC-UHFFFAOYSA-N 493.593 2.737 0 40 JFAB CSc1ccc(/C=C/C(=O)OCC(=O)N2CCN(CC(=O)Nc3cccc(F)c3)CC2)cc1 16251702 WDGQONUITNCDFZ-JXMROGBWSA-N 471.554 2.887 0 40 JFAB CN(C)S(=O)(=O)N(CC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccccc1F 19934798 IDQQCTBATWNZTN-UHFFFAOYSA-N 488.507 2.806 0 40 JFAB COc1cccc([C@@H](c2nnnn2Cc2ccccc2)N2CCN(C(=O)c3ccco3)CC2)c1OC 20141092 BLVCIVJGBWSMLM-QHCPKHFHSA-N 488.548 2.879 0 40 JFAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)O[C@@H](C)C(=O)NCc3ccccc3)c12 21441472 PUQYXOFTGATIEH-LPHOPBHVSA-N 496.589 2.838 0 40 JFAB O=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)N(C1CCCCC1)[C@H]1CCS(=O)(=O)C1 22917473 IWOWTEDZFAZFMX-QFIPXVFZSA-N 468.063 2.806 0 40 JFAB COc1ccc(C(=O)Nc2nc3c(s2)CN(C)CC3)cc1S(=O)(=O)N1CCCC[C@@H]1C 23607148 GUAKRINARZEHMX-AWEZNQCLSA-N 464.613 2.955 0 40 JFAB O=C(c1cc(-c2cccs2)nn1-c1ccccc1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 23956861 NRKUHVSSIHVWEN-SFHVURJKSA-N 456.593 2.546 0 40 JFAB Cc1ccccc1C(=O)N[C@@H](C(=O)N1CCN(Cc2nc(N)c3ccccc3n2)CC1)C(C)C 24497948 DSDFIXPEOAREGH-HSZRJFAPSA-N 460.582 2.619 0 40 JFAB COc1cccc(NC(=O)CN(C)C(=O)CCn2cnc3ccc(Br)cc3c2=O)c1 24591732 NKGFIHYIDDSKQC-UHFFFAOYSA-N 473.327 2.655 0 40 JFAB COc1ccc(N(CC(=O)N(C)Cc2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1Cl 30864697 YPLGJVFFASLGSB-UHFFFAOYSA-N 456.948 2.790 0 40 JFAB CON(C)C(=O)c1ccc(Cl)c(S(=O)(=O)N(C)c2c(C)n(C)n(-c3ccccc3)c2=O)c1 32978646 HFJJBCSYNOQYAB-UHFFFAOYSA-N 478.958 2.596 0 40 JFAB Cc1ccc2[nH]c3nc(SCC(=O)Nc4ccc(S(=O)(=O)NC5CC5)cc4)nnc3c2c1 35315207 VWGBOSSMYGWZCX-UHFFFAOYSA-N 468.564 2.986 0 40 JFAB O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccccc1C(=O)Nc1ccccc1 35414240 LYXLBGUJEGOBML-UHFFFAOYSA-N 478.574 2.884 0 40 JFAB CN1C(=O)N(C)C(=O)C2(Cc3ccc(Cl)cc3N3CCN(Cc4ccccc4)C[C@H]32)C1=O 35999473 HVRCDWHLAUUYDD-FQEVSTJZSA-N 452.942 2.624 0 40 JFAB CSCC[C@H](C(=O)OCC(=O)NC(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C)N1C(=O)c2ccccc2C1=O 36396511 QGYSZKLYXCAGAN-OHDICMOHSA-N 489.594 2.598 0 40 JFAB CCOc1ccc(NC(=O)CN(C)C(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)cc1OCC 36731230 QGPOJTJSZFZSLU-LJQANCHMSA-N 453.539 2.930 0 40 JFAB CCOC(=O)c1cnn(-c2ccc(NC(=O)CN3C(=O)N[C@]4(CCc5ccccc54)C3=O)cc2)c1C 40081877 FMRUCXJWGZVNNJ-SANMLTNESA-N 487.516 2.689 0 40 JFAB CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1 44980770 BSISQFZRTWFLGS-QGZVFWFLSA-N 480.608 2.667 0 40 JFAB COC(=O)C1=C(CN2CCN(c3ccc(C(C)=O)cc3)CC2)NC(=O)N[C@@H]1c1ccc(C)cc1 51318412 OGNQCICMXUDQAK-XMMPIXPASA-N 462.550 2.801 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cccc(N2NC(=O)[C@@H]3CC=CC[C@@H]3C2=O)c1 62588313 GOEPYCRZRPKYRW-SJORKVTESA-N 479.489 2.703 0 40 JFAB COc1ccc(S(=O)(=O)c2cnc(N3CCN(c4cccc(C)c4C)CC3)nc2N)cc1 67336318 ZUEUIUNADPNLQF-UHFFFAOYSA-N 453.568 2.844 0 40 JFAB CCN1CCN(C(=S)SCC(=O)OC2CCN(C(=O)Nc3ccccc3)CC2)CC1 215746865 UDDMHVLCYDFONU-UHFFFAOYSA-N 450.630 2.882 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 222981167 HZTSPOYOQZVDHA-NRFANRHFSA-N 459.612 2.931 0 40 JFAB CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 225372996 AHVOLBBDHZSRRU-NRFANRHFSA-N 493.601 2.934 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 225422876 UXOQCJXVAJKOOP-CQSZACIVSA-N 489.491 2.774 0 40 JFAB COC(=O)CN1C(=O)N/C(=C/c2ccc(OCC(=O)Nc3ccccc3)c(Br)c2)C1=O 408548613 JSUQTDCCAYSSOZ-MHWRWJLKSA-N 488.294 2.532 0 40 JFAB O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2Cl)C1)Nc1ccc(Cl)cc1 408658773 RGILHYHJVNFPDT-LBPRGKRZSA-N 450.278 2.669 0 40 JFAB COc1ccc(C(=O)N2CCC(C(=O)N3CCN(c4ccccc4OC)CC3)CC2)cc1OC 408973781 VBIKXPBXASFMBE-UHFFFAOYSA-N 467.566 2.913 0 40 JFAB Cn1c(SCC(=O)N2CCCCCC2)nnc1-c1ccc(S(=O)(=O)N2CCCC2)cc1 931301 UDTVWLAPBTUXSE-UHFFFAOYSA-N 463.629 2.761 0 40 JFAB CCOC(=O)c1cc(NC(=O)CSc2nnnn2-c2ccccc2)cc(C(=O)OCC)c1 1895156 OWUGPLDTUNPAOA-UHFFFAOYSA-N 455.496 2.747 0 40 JFAB CC(C)[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)N[C@@H]1CCCc2ccccc21 3359849 YSOORHPWZSWPTD-RPWUZVMVSA-N 499.633 2.656 0 40 JFAB CC[C@@H]1SC2=NC(C)=C(C(=O)OCCOC)[C@@H](c3ccc(OC(C)=O)c(OC)c3)N2C1=O 3636774 VAZMSKOAROZQGA-PKOBYXMFSA-N 462.524 2.849 0 40 JFAB CCc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(CCN3CCCCC3)c(=O)n2C)cc1 8706313 VNXWPJHKJDGFKN-SFHVURJKSA-N 450.587 2.733 0 40 JFAB COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)N3CC[C@@H](C)[C@H]4CCCC[C@@H]43)=C2)cc1OC 9290130 JIXVCQKQWSIIOC-SUMDDJOVSA-N 461.584 2.994 0 40 JFAB CSCC[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NCCc1ccc(Cl)cc1 9337102 YCWHTKHZTAONGC-KRWDZBQOSA-N 452.001 2.859 0 40 JFAB O=C(Cn1cc(S(=O)(=O)CC(=O)N2CCc3ccccc32)c2ccccc21)N1CCCC1 9519614 GHSOYFYVVHNMNM-UHFFFAOYSA-N 451.548 2.627 0 40 JFAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)N[C@H]1CCS(=O)(=O)C1 9587466 HWPXYICFIMVNSZ-LBPRGKRZSA-N 481.958 2.574 0 40 JFAB COC(=O)c1c(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)sc2c1CCN(C(=O)OC)C2 9762036 YIIPDVCKHITERO-UHFFFAOYSA-N 471.491 2.565 0 40 JFAB COc1cccc(C(=O)O[C@H](C(=O)Nc2cccnc2)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)O)c1 9973754 JGCZYSPDGNJULN-LEWJYISDSA-N 494.456 2.573 0 40 JFAB Cn1c(=O)c2c(nc(N3CCCCCC3)n2C[C@@H](O)COc2ccc(Cl)cc2Cl)n(C)c1=O 10386206 HCVAEEODEOVZDB-OAHLLOKOSA-N 496.395 2.561 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)NN2C(=O)/C(=C/c3ccccn3)N=C2c2ccccc2)cc1 12364419 YYWFFPLZDHQHFC-QNGOZBTKSA-N 461.503 2.563 0 40 JFAB Cc1cccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)c1 12525855 AZWBFMJXKOFASH-UHFFFAOYSA-N 450.476 2.578 0 40 JFAB CN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)Cc2cccc(F)c2)CC1 12606975 DDKLRUUDOOSIER-UHFFFAOYSA-N 474.602 2.933 0 40 JFAB Cc1ccc(O[C@H](C)C(=O)Nc2cc(S(=O)(=O)N3CCN(C)CC3)ccc2Cl)cc1 12802268 IPQQEHQWPAJHBM-MRXNPFEDSA-N 451.976 2.991 0 40 JFAB O=C(NCCc1cccc2cccnc12)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2 12900579 QGTGYHRSNOPURA-FQEVSTJZSA-N 467.547 2.518 0 40 JFAB C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CCC[C@@H]2c2ccc3c(c2)OCCCO3)C1=O 12911777 BAIVIWRQTUGRNN-JIPXPUAJSA-N 492.576 2.959 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)CC2)cc1 12982750 JMZFWQSIVHFJMQ-MRXNPFEDSA-N 460.552 2.745 0 40 JFAB CN(C)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc(C(C)(C)C)cc3)C2=O)cc1 13042404 FMMRMQQZHRNRED-DEOSSOPVSA-N 486.594 2.640 0 40 JFAB CC(C)CCN(C(=O)CN[C@@H](C)c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 13095355 DFRFVBXTAVGENC-IBGZPJMESA-N 463.582 2.897 0 40 JFAB CCCC1(CCC)NC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)C1=O 13096057 XOLLMDUQMJAYHF-UHFFFAOYSA-N 464.588 2.691 0 40 JFAB CC(C)[C@@H](C(=O)NC1CCCC1)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(F)cc1 13503098 DWONFCJWQPMREA-QFIPXVFZSA-N 479.574 2.809 0 40 JFAB Cc1cc(Br)ccc1NC(=O)CN1CCN(S(=O)(=O)c2c(F)cccc2F)CC1 14125524 UBJDAGQLOYPEDI-UHFFFAOYSA-N 488.354 2.981 0 40 JFAB Cc1cc(N2CCN(C(=O)c3ccc(NC(=O)CSc4nncn4C)cc3)CC2)nc(C(C)C)n1 14183341 OAEJEKYEOWBSCD-UHFFFAOYSA-N 494.625 2.730 0 40 JFAB COc1ccc2cc([C@@H]3NC(=O)N(CCCC(=O)O)C(C)=C3C(=O)N3CCOCC3)ccc2c1 14197633 GHPUJDNSVJYFRG-QHCPKHFHSA-N 467.522 2.912 0 40 JFAB NS(=O)(=O)c1ccc(CCn2c(SCc3ccccn3)nc3ccccc3c2=O)cc1 14902733 DMHYXHMJRJSZFW-UHFFFAOYSA-N 452.561 2.974 0 40 JFAB COc1cc(NC(=O)COC(=O)C(=O)c2c(C)nn(-c3ccccc3)c2C)cc(OC)c1OC 16546307 GUXTZGJAQYXJTO-UHFFFAOYSA-N 467.478 2.880 0 40 JFAB CCOc1cc(CNCCCN2CCOCC2)cc(Br)c1OCC(=O)NC(C)(C)C 16688343 WSIXRZAOPFDGOJ-UHFFFAOYSA-N 486.451 2.953 0 40 JFAB COc1cn(CC(=O)Nc2cccc(C)c2C)c(CN2CCN(C(=O)c3ccco3)CC2)cc1=O 17135672 XQIHZEBQUPCMLQ-UHFFFAOYSA-N 478.549 2.663 0 40 JFAB Cc1ccccc1N1C[C@@H](c2nnc(NC(=O)CS(=O)(=O)c3ccccc3)s2)CC1=O 17945833 OSOMOIDIKQELLR-HNNXBMFYSA-N 456.549 2.779 0 40 JFAB CCOC(=O)N1CCC(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccco2)CC1 19044164 IWRALMDNOSHSGC-UHFFFAOYSA-N 470.551 2.867 0 40 JFAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(CCN1CCOCC1)[C@@H]3c1ccc(OC)c(OC)c1 20308496 QFRYSIHOBBFRGB-HSZRJFAPSA-N 480.517 2.696 0 40 JFAB CCOc1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(C)cc3)c(=O)c3nn(CC)cc32)cc1 21713794 RRUXBKRDEHBVHK-UHFFFAOYSA-N 461.522 2.774 0 40 JFAB COCCCNC(=O)c1cc(OC)c(OC)cc1N(Cc1ccccc1F)S(C)(=O)=O 22254321 BGLPECOZBIHPGS-UHFFFAOYSA-N 454.520 2.575 0 40 JFAB O=C(NCc1ccccn1)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1 22517718 MHQVMGNQVCZTGG-UHFFFAOYSA-N 452.374 2.702 0 40 JFAB COc1ccc(NC(=O)C(=O)NC[C@H](c2cccc3ccccc23)N2CCOCC2)cc1OC 23107691 JXLCHGBEZAWONG-JOCHJYFZSA-N 463.534 2.985 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1NC(=O)CSc1cc(C)ccc1C 24988147 NCQFXWWUKVEEHS-UHFFFAOYSA-N 463.625 2.979 0 40 JFAB COc1cc(OC)cc([C@H](NC(=O)COc2ccc3c(c2)CCC(=O)N3)c2nccn2C)c1 25457742 PCOUJDRSYFOOGN-QHCPKHFHSA-N 450.495 2.607 0 40 JFAB Cc1c(-n2c(/C=C3\C(=O)N[C@H]4C=CC=C[C@@H]34)nc3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C 32000175 ORVCYAZRLOAZIC-GIEYFQKDSA-N 477.524 2.808 0 40 JFAB CCc1ccccc1NC(=O)CSC1=N[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(OC)ccc1OC 32640033 RYTQSOUTYOZUCY-QUCCMNQESA-N 489.619 2.980 0 40 JFAB COc1ccc(OCC(=O)NCc2cc(=O)n3nc(-c4ccc(OC)cc4)sc3n2)cc1 41077101 PQBNODHBKWZFHN-UHFFFAOYSA-N 452.492 2.530 0 40 JFAB COC(=O)C1=C(CN2CCN(c3ccc(Cl)cc3)CC2)NC(=O)N[C@@H]1c1ccc(OC)cc1 57478314 AGOGWCVFWZNCBM-JOCHJYFZSA-N 470.957 2.952 0 40 JFAB O=C(CSc1cc(-n2ccc(C(=O)NC3CC3)n2)ncn1)NCCc1ccc(Cl)cc1 57520265 ORDCRCHBLXNMHU-UHFFFAOYSA-N 456.959 2.659 0 40 JFAB COc1ccc(-n2cnnc2SCC(=O)N2CCC(CN3C[C@@H](C)O[C@H](C)C3)CC2)cc1 58378502 KTDHPPNLSLROTQ-QZTJIDSGSA-N 459.616 2.716 0 40 JFAB CCOC(=O)N1CCN(C(=O)[C@@H]2c3ccccc3C(=O)N(C)[C@H]2c2ccc(OC)c(OC)c2)CC1 95477196 RVWGBBUIADZFKJ-PKTZIBPZSA-N 481.549 2.915 0 40 JFAB CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@H]1C[C@@H](O)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321 96023664 ZFIURKZEANVFML-FNTQHQORSA-N 472.534 2.929 0 40 JFAB biogenic CC(=O)OC[C@]12CC[C@H](OC(C)=O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@]12O 118924621 BGGCJYNRGWRMDK-QVGCUVKGSA-N 490.593 2.833 0 40 JFAB COc1ccc(CCNS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1 223575999 XPZHCRKEDDTBCG-UHFFFAOYSA-N 452.945 2.973 0 40 JFAB O=C(NCc1cccc(CN2CCCCC2)c1)c1cccc(S(=O)(=O)N2CCOCC2)c1 224688254 ZBMAHKADDGQTKM-UHFFFAOYSA-N 457.596 2.623 0 40 JFAB COc1ccc(Cl)cc1N(CC(=O)Nc1ccc(N2CCOCC2)cc1)S(C)(=O)=O 224987880 PBMVKLKMFLSKTL-UHFFFAOYSA-N 453.948 2.590 0 40 JFAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C)cc1NS(C)(=O)=O 225485141 ANATXORXIPDYNC-UXHICEINSA-N 457.581 2.977 0 40 JFAB CCN(CC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1C)S(=O)(=O)c1cc(C)ccc1C 225932187 UWCDIKRJVPFTPH-UHFFFAOYSA-N 467.613 2.511 0 40 JFAB COCC(=O)N[C@@H]1C[C@@H](Oc2cccc(C(F)(F)F)c2)[C@H](O)[C@H]1N(C)Cc1ccccc1 257206437 BDKIGZNVJPZBNO-WKDRNLAYSA-N 452.473 2.849 0 40 JFAB CNC(=O)c1cc(C2CCN(C(=O)[C@H](NC(=O)OC(C)(C)C)c3ccccc3)CC2)ncn1 257254540 KDOLGAWKOHOIIL-HXUWFJFHSA-N 453.543 2.808 0 40 JFAB Cc1nn(C)cc1NC(=O)CN1CCCC[C@@H]1c1nc(N(C)C)ncc1-c1cccc(C(N)=O)c1 257255832 KJAQEPXYCMCCDR-OAQYLSRUSA-N 476.585 2.516 0 40 JFAB COc1ccc([C@@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)c(OC)c3)C2)cc1 260734224 GWZMQGGEAGNPPH-AEFFLSMTSA-N 462.568 2.991 0 40 JFAB COc1ccc(N([C@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)S(C)(=O)=O)cc1Cl 260902846 WWGNDXMQOWRFQL-OAHLLOKOSA-N 467.975 2.978 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC)c(=O)n2[C@H]1c1ccc(F)cc1 408776248 XLYOPPUNOWVRML-YMFQVDJJSA-N 452.507 2.946 0 40 JFAB CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1cccc(F)c1 409266705 KXRVYRKPZFWEOC-UHFFFAOYSA-N 483.587 2.795 0 40 JFAB Cc1cc(N(CC(=O)N2CCN(Cc3ccccc3)CC2)S(C)(=O)=O)ccc1Br 409411728 KOCPQYJTLVCCEL-UHFFFAOYSA-N 480.428 2.868 0 40 JFAB COc1ccc(N2C(=O)N[C@@H](CC(=O)N3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@H]56)[C@@H]43)C2=O)cc1 524729049 APDGGZSKDNZHTG-WJTQSGAXSA-N 478.593 2.932 0 40 JFAB biogenic COc1cc(CN2CCOC[C@@](O)(COc3cccc(F)c3)C2)ccc1OCCn1ccnc1 585275140 YERLZIOXJOWMCM-RUZDIDTESA-N 471.529 2.752 0 40 JFAB O=C(COc1cccc(F)c1)N1CCO[C@]2(CCCCc3ccccc3OCCNC2=O)C1 643554517 BTRLNQBUUAYUDX-RUZDIDTESA-N 456.514 2.724 0 40 JFAB Cc1nn(C)cc1C(=O)N1CCCCNC(=O)c2cc(Cl)ccc2OC[C@@H](C(C)C)NC(=O)C1 643559175 PFQDPKFBHBYNLY-FQEVSTJZSA-N 490.004 2.568 0 40 JFAB CN1CCN(C(=O)C[C@@H]2CCN3C[C@@H]2C=CCOc2ccccc2CN(C2CCC2)CC3=O)CC1 958317713 HCUDAUURGAJLBF-GOTSBHOMSA-N 480.653 2.619 0 40 JFAB COc1ccc(CNS(=O)(=O)c2ccc(NC(=O)Cn3nnc(-c4ccc(C)cc4)n3)cc2)cc1 882681 IJPOZGBKSWSDCJ-UHFFFAOYSA-N 492.561 2.774 0 40 JFAB COC(=O)[C@H]1C(=O)Oc2c(Br)cc(Br)cc2[C@@H]1[C@@H](C)C(=O)OC 1438459 WTTLFVLYQYOQPQ-DADVEIPYSA-N 450.079 2.813 0 40 JFAB CCOCCCN(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NC1CCCC1)c1ccc(F)cc1 6600047 GWCBKWVBGSMOER-IBGZPJMESA-N 491.589 2.632 0 40 JFAB COc1ccc(OC)c([C@H]2CCCN2C(=O)CNC(=O)c2ccc(N3CCCC3=O)cc2)c1 8704882 WXGUFNDQTSZWRZ-OAQYLSRUSA-N 451.523 2.924 0 40 JFAB C[C@@H](OC(=O)CCc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2n1C)C(=O)NC1CCCC1 8708103 CDBWDUFPDWEUEA-QGZVFWFLSA-N 490.626 2.671 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc4c(c3)OCO4)c(=O)n2[C@@H]1c1ccccc1F 8781278 RFJBQYWBSXCVMW-ZNQKWNQWSA-N 466.490 2.666 0 40 JFAB COc1ccc(OC)c(-n2c(S)nc(=O)c([C@@H]3c4c(cc5c(c4OC)OCO5)CCN3C)c2O)c1 8837386 ZCGVTLFYNAAWTF-IBGZPJMESA-N 499.545 2.559 0 40 JFAB biogenic C[C@@H](NC(=O)CNC(=O)CNS(=O)(=O)Cc1ccccc1)c1ccc(-c2ccccc2)cc1 8849206 UYCJJPOFJIYHNY-LJQANCHMSA-N 465.575 2.767 0 40 JFAB C[C@H](OC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1)C(=O)Nc1ccc(C(N)=O)cc1 8884639 LSULEIHNZYFSGC-INIZCTEOSA-N 481.530 2.795 0 40 JFAB COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CN2C(=O)C(=O)N(C)C2=O)cc1 9255254 FPCDQJIQZFREGJ-QFIPXVFZSA-N 470.485 2.947 0 40 JFAB O=C(CN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O)Nc1ccc(I)cc1 9283697 ZVAHSZCRQKVNBL-QGZVFWFLSA-N 488.285 2.874 0 40 JFAB COc1ccc(NC(=O)C(=O)NCCc2csc3nc(-c4ccc(F)cc4)nn23)cc1OC 9569022 AXTWIJMZOXKCHR-UHFFFAOYSA-N 469.498 2.912 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2cc(Cl)ccn2)c1 9672717 WRWNFPVENBRJNE-UHFFFAOYSA-N 452.964 2.854 0 40 JFAB Cc1cccc(C)c1NC(=O)CN(C)[C@H](C)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F 9684335 JVPQDSMENRBNIH-CQSZACIVSA-N 450.461 2.734 0 40 JFAB CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OCC(=O)Nc1cccc(NC(C)=O)c1 9761832 MZDNCXWVBGIFPZ-UHFFFAOYSA-N 468.441 2.524 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)CCC(=O)c2cccs2)cc1 12555328 XWUDRNSGJZIUJW-UHFFFAOYSA-N 452.554 2.923 0 40 JFAB COc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1 12792093 OMYCYJBXVZPHBX-QFIPXVFZSA-N 494.617 2.552 0 40 JFAB O=C(CSc1nnc2c(Cl)cc(C(F)(F)F)cn12)NN1C(=O)NC2(CCCCC2)C1=O 13101615 JPLVRRBFJVAXFF-UHFFFAOYSA-N 476.868 2.780 0 40 JFAB COc1ccc(NC(=O)NCCC(=O)N2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)cc1 14109553 NTTXYEPGHQZGSX-UHFFFAOYSA-N 488.610 2.665 0 40 JFAB C[C@H](Sc1nnc(C2CC2)n1C1CC1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 14129244 PLWLOAQUKJOJQE-HNNXBMFYSA-N 461.613 2.504 0 40 JFAB CNC(=O)c1ccc(CN(C)C(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC[C@H]3C)c2)cc1 14245949 AXQZQSPLJNRDFN-QGZVFWFLSA-N 473.595 2.890 0 40 JFAB COc1ccc(OCCN2CCN(C(=O)CN3c4cccc5cccc(c45)S3(=O)=O)CC2)cc1 15565981 KWZGGTOEMDVLPD-UHFFFAOYSA-N 481.574 2.580 0 40 JFAB COc1ccc(N2C(=O)[C@H]3C[C@H](n4nc(O)n(Cc5ccccc5)c4=O)C(C)=C[C@H]3C2=O)cc1 16607226 ZSJHJZNFPDLKGH-HKBOAZHASA-N 460.490 2.504 0 40 JFAB Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2CCCCSc1nc2ccccc2o1 17440337 YIGXLOXFEAYUIR-UHFFFAOYSA-N 450.318 2.900 0 40 JFAB CCOC(=O)c1cc(NC(=O)CN(c2ccc(OC)c(OC)c2)S(C)(=O)=O)ccc1Cl 20459693 QMQSWWROSIROGW-UHFFFAOYSA-N 470.931 2.939 0 40 JFAB Cn1c(-c2ccccc2)c(C(=O)CN2CCN(CC(=O)N3CCOCC3)CC2)c2ccccc21 22927864 FIUWDHGYXNYZOX-UHFFFAOYSA-N 460.578 2.504 0 40 JFAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)Nc1c(C)cc(C)cc1C 23230861 AXENRBSCSDGFCD-UHFFFAOYSA-N 472.538 2.987 0 40 JFAB COc1ccc(CNC(=O)[C@H](C)OC(=O)[C@]23CCC(=O)N2c2ccccc2S3)cc1OC 24835091 ANMFSOGOYLUVQV-LFVRLGFBSA-N 456.520 2.881 0 40 JFAB CCN(CC)Cc1ccccc1CNC(=O)[C@H](NC1=NS(=O)(=O)c2ccccc21)C(C)C 32772634 NCIDLMLGQLGMDC-JOCHJYFZSA-N 456.612 2.908 0 40 JFAB CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Br)[C@@H](O)C[C@@]21C 34385832 PLVGDQKUTWULDB-RPRRAYFGSA-N 495.410 2.892 0 40 JFAB in-vitro CC(=O)c1cccc(NC(=O)Cn2cnc3c(nnn3Cc3cccc(C(F)(F)F)c3)c2=O)c1 40477161 PUQSLKRBYAPHJZ-UHFFFAOYSA-N 470.411 2.896 0 40 JFAB CCCCN1C(=O)C[C@H](C(=O)N2CCN(C(=O)c3ccco3)CC2)[C@@H]1c1ccc(OC)cc1 47874194 NCHMHFMZDWGKLZ-REWPJTCUSA-N 453.539 2.963 0 40 JFAB CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)N3CCC(O)CC3)cc2c1 57594853 VUPAVWFAOQCXMI-QHCPKHFHSA-N 460.538 2.508 0 40 JFAB Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)C[C@@](O)(c1nccn1C)C(F)(F)F 72235959 XPYXNHPNAYVFOP-QGZVFWFLSA-N 477.281 2.728 0 40 JFAB COc1ccc(CCN(C)CN2C(=O)N[C@]3(CCCN(Cc4ccccc4)C3)C2=O)cc1OC 72277119 RYLHMFFGKPNGOV-SANMLTNESA-N 466.582 2.722 0 40 JFAB CCOc1ccc(S(=O)(=O)NCC(=O)Nc2ccc(Oc3ncccn3)cc2)cc1OCC 72280686 MLRVIGDRUQQCOQ-UHFFFAOYSA-N 472.523 2.983 0 40 JFAB Cc1ccccc1NC(=O)Cn1c(=O)n(CC(=O)NC2CCCC2)c(=O)c2oc3ccccc3c21 72332027 RQTKYCKOIVMYAJ-UHFFFAOYSA-N 474.517 2.915 0 40 JFAB COc1ccc(-c2nn(CCCC(=O)NCCCn3nc(C)cc3C)c(=O)cc2OC)cc1 96100883 PKWXYVAGMYKVDF-UHFFFAOYSA-N 453.543 2.728 0 40 JFAB COc1ccccc1NC(=O)/C=c1/s/c(=C\c2c(C)nn(Cc3ccccc3)c2C)c(=O)n1C 96765630 DJCHPYDRHLCHMX-XMIQUKNQSA-N 474.586 2.565 0 40 JFAB COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3C[C@@H]4C[C@@H](C3)Cn3c4cccc3=O)cc2)cc1 100750398 RHRICZBXMVNZFJ-HKUYNNGSSA-N 479.558 2.917 0 40 JFAB biogenic COC(=O)Cn1/c(=N/C(=O)c2ccc(Br)s2)sc2cc(S(C)(=O)=O)ccc21 100876545 OARFCEIGRWLQRD-VLGSPTGOSA-N 489.394 2.844 0 40 JFAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 223103813 FTSHXCJRNFFOMB-ZWKOTPCHSA-N 493.601 2.932 0 40 JFAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 225004002 VHBMHJWXNHDJNO-RTBURBONSA-N 485.606 2.943 0 40 JFAB COc1ccc(N(CCCC(=O)NCc2nc(-c3cccc(C)c3)no2)S(C)(=O)=O)cc1 225225173 VXYUUSPHRJEUQF-UHFFFAOYSA-N 458.540 2.916 0 40 JFAB O=C(Nc1ccccc1C(=O)N1CCCCCC1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 225561321 TZLOBNOBBHGVRI-UHFFFAOYSA-N 471.579 2.976 0 40 JFAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC(N)=O)cc2)Cc2ccccc2)cc1OC 226010985 NFRVXTBMIORTNX-UHFFFAOYSA-N 497.573 2.561 0 40 JFAB COCCCNC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1 408560474 PDZRTJSQMIGRDU-UHFFFAOYSA-N 457.346 2.781 0 40 JFAB Cc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)NCCCN3CCOCC3)CC2=O)cc1C 408614511 DBWZLUKKXBQBBJ-OAQYLSRUSA-N 478.593 2.747 0 40 JFAB CC(=O)N1CCCN(C)CCN(C(=O)c2nc3nc(C)cc(C(F)F)n3n2)Cc2ccccc21 643557181 KGOUUPYMPOVVLM-UHFFFAOYSA-N 471.512 2.701 0 40 JFAB Cc1c(C)c2c(c(C)c1O)CC[C@](C)(C(=O)NCc1ccc([C@@]3(C)NC(=O)NC3=O)cc1)O2 1542725787 CWIWLUXQDUNGIK-JWQCQUIFSA-N 451.523 2.772 0 40 JFAB COc1ccc(NC(=O)Cn2nnc(-c3ccccc3NS(=O)(=O)c3ccccc3)n2)cc1 1372810 BNODEAJLGSARQN-UHFFFAOYSA-N 464.507 2.788 0 40 JFAB CC[C@H](C)NC(=O)CSC1=Nc2ccccc2C2=N[C@@H](CC(=O)NCc3ccco3)C(=O)N12 2967874 QBJLQEFPQHJWTN-KSSFIOAISA-N 467.551 2.593 0 40 JFAB CCC[C@@H](C(=O)NCCC(C)C)N(Cc1ccc(F)cc1)C(=O)c1snc(C(N)=O)c1N 6501151 GXQPHCXMLKJFPL-INIZCTEOSA-N 463.579 2.937 0 40 JFAB CCOc1ccc(S(=O)(=O)N(CC)CC)cc1NS(=O)(=O)c1ccc(CCC(=O)O)cc1 8720277 XMTRQJLTORIQSP-UHFFFAOYSA-N 484.596 2.934 0 40 JFAB O=C(CCC(=O)N1CCC[C@H]1c1nc2ccccc2[nH]1)N1CCN(S(=O)(=O)c2ccccc2)CC1 8746641 QIPCGPZELVXRIW-QFIPXVFZSA-N 495.605 2.540 0 40 JFAB CCOc1cc(Br)c(CC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1OCC 8754303 JXXWXXVTXODFTL-UHFFFAOYSA-N 471.373 2.753 0 40 JFAB CC(C)(C)N1C(=O)[C@@H]2[C@@H]([C@H](O)c3ccc(Cl)cc3)N[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O 8996030 OHOFGOANDVJBSY-YYVLHXKZSA-N 471.916 2.732 0 40 JFAB COc1ccc(S(=O)(=O)NC[C@H](c2cccnc2)S(=O)(=O)c2cccs2)cc1OC 9005050 LUKFHBOTFBBNSU-GOSISDBHSA-N 468.578 2.654 0 40 JFAB Cc1cc(C)n(CCCNC(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)n1 9203711 KXAJWAKZSWCJHK-UHFFFAOYSA-N 470.551 2.892 0 40 JFAB CCN(CC)S(=O)(=O)c1cc(NC(=O)COC(=O)/C=C/c2ccc3c(c2)OCO3)ccc1C 9317505 VIYLDDQGHWSFPH-DHZHZOJOSA-N 474.535 2.949 0 40 JFAB CCn1c(SCC(=O)Nc2ccccc2C(=O)NCc2ccccc2)nnc1N1CCOCC1 9429073 RULBOAFPUFLSJN-UHFFFAOYSA-N 480.594 2.795 0 40 JFAB Cc1cc(N2CCN(C(=O)CN3C(=O)N[C@@]4(C[C@H](C)CC(C)(C)C4)C3=O)CC2)nc(C(C)C)n1 9498144 IYOYMHDGMKTOPX-CRICUBBOSA-N 470.618 2.694 0 40 JFAB CC(=O)Nc1ccc(NC(=O)CSc2ccc3nnc(CCNC(=O)c4ccccc4)n3n2)cc1 9578360 XGQZKLJTSDJHGX-UHFFFAOYSA-N 489.561 2.786 0 40 JFAB CCOC(=O)N1CCC(NC(=O)c2cc(CN3C(=O)c4ccccc4C3=O)ccc2OC)CC1 9618637 GADMMQFGLIZDQS-UHFFFAOYSA-N 465.506 2.842 0 40 JFAB CSc1ccccc1NC(=O)CN(C)CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1 9662817 KJCZTJRFAVUAJZ-UHFFFAOYSA-N 485.031 2.821 0 40 JFAB C[C@@H]1CCc2c(sc(NC(=O)COC(=O)/C=C/c3ccc4c(c3)OCCO4)c2C(N)=O)C1 9819234 ONNRYFRBLNZJFC-WXJAXGNASA-N 456.520 2.938 0 40 JFAB COC(=O)C1CCN(C(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccc(C)cc2)CC1 10541936 YXFASONKIMTFQI-UHFFFAOYSA-N 460.552 2.611 0 40 JFAB CCN(CC)CCNC(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 12565779 STNQKYDSOWEIOR-UHFFFAOYSA-N 472.611 2.795 0 40 JFAB COc1ccc2nc(SCC(=O)N3CCN(S(=O)(=O)c4cc(C)ccc4C)CC3)[nH]c2c1 12604468 GJGYQBCNCMCZRG-UHFFFAOYSA-N 474.608 2.814 0 40 JFAB Cc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NC[C@H]1CCCO1)c1cccs1 12711203 AENZJKNOHRVWQO-AUUYWEPGSA-N 499.618 2.877 0 40 JFAB Cn1ncc2c(N3CCN(C[C@H](O)COc4ccc(Oc5ccccc5)cc4)CC3)ncnc21 12864125 KSOGSQJYTHOYSE-IBGZPJMESA-N 460.538 2.718 0 40 JFAB Cc1nn(Cc2ccccc2Cl)c(C)c1/C=C/C(=O)N1CCN(CC(=O)NC2CC2)CC1 12972574 PMLOSCKCCNAYLQ-MDZDMXLPSA-N 455.990 2.638 0 40 JFAB CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)C[C@@H]2OC(=O)c3ccccc32)c(=O)[nH]c1=O 13009345 QRRIXJPGBWVDMX-FQEVSTJZSA-N 492.532 2.763 0 40 JFAB CC(C)Cn1c(N)c(C(=O)CSc2nnc(-c3cc4c(s3)CC[C@H](C)C4)o2)c(=O)n(C)c1=O 13015152 HHEOHELTDXBXHB-LBPRGKRZSA-N 489.623 2.997 0 40 JFAB CC[C@H](C)N(C(=O)COC(=O)/C=C/c1ccc(Br)cc1)[C@@H]1CCS(=O)(=O)C1 13104723 FEVPCVQMMJEOIZ-MXLWSZSJSA-N 458.374 2.820 0 40 JFAB CN(C)S(=O)(=O)c1ccc(=O)n(CC(=O)N2N=C(c3cccs3)C[C@@H]2c2cccs2)c1 13117741 STXITBMMEWIJKV-MRXNPFEDSA-N 476.605 2.600 0 40 JFAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)Nc3ccc4c(c3)OCCO4)cc2)C1 13146497 NZXVRUJNKYXOMD-CALCHBBNSA-N 488.562 2.920 0 40 JFAB CC[C@H](C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccc(F)cc1)c1ccccc1F 13503149 SCFCJTGMEXKBFG-HXUWFJFHSA-N 491.516 2.964 0 40 JFAB C[C@@H](OC(=O)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)C(=O)Nc1ccccc1F 14157280 HGWQVAYRDIFZIH-HUUCEWRRSA-N 459.499 2.557 0 40 JFAB COc1ccc(NC(=O)[C@@H](NC(=O)Cc2cccc3ccccc23)C(C)C)cc1S(N)(=O)=O 14244169 QCRUEWMCGVKHLM-QHCPKHFHSA-N 469.563 2.818 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1ccc(CN2CCCC2)cc1 15139975 COHYIBYFPWRAGB-UHFFFAOYSA-N 457.596 2.542 0 40 JFAB O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21)Nc1ccccc1C(F)(F)F 17177643 IRJZQJANRONMGA-UHFFFAOYSA-N 498.417 2.993 0 40 JFAB CCCc1cc(=O)[nH]c(SCC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)n1 18042956 HUHIVBGDHNQFOE-UHFFFAOYSA-N 486.619 2.501 0 40 JFAB C[C@H](Sc1nc2ccccc2c(=O)n1CCCN1CCOCC1)C(=O)Nc1ccc2c(c1)OCO2 21751433 GBSATXBVRMUWRQ-KRWDZBQOSA-N 496.589 2.967 0 40 JFAB COc1ccc(C)c(S(=O)(=O)N2CCC[C@H]2C(=O)N2CCN(Cc3ccccc3)CC2)c1 22230056 WLJKMZYTPZHXQD-QFIPXVFZSA-N 457.596 2.501 0 40 JFAB Cc1nc(COc2ccccc2C(=O)N2CCN(CC(=O)Nc3c(C)cccc3C)CC2)no1 23692955 CYFYYXJLJQNFGQ-UHFFFAOYSA-N 463.538 2.970 0 40 JFAB O=C(c1cccc(S(=O)(=O)N2CCCC2)c1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 23873052 PJRYUZPONPQOLT-UHFFFAOYSA-N 468.501 2.847 0 40 JFAB Cc1ccc(-c2noc([C@@H](C)N3CCN(C(=O)Cn4nc(-c5cccs5)oc4=O)CC3)n2)cc1 24875772 IHAFCKCGUOIICZ-MRXNPFEDSA-N 480.550 2.829 0 40 JFAB CS(=O)(=O)c1ccccc1NC(=O)CSc1nc(O)c2cnn(-c3ccccc3)c2n1 32774454 RIKYCLRTNKHCLX-UHFFFAOYSA-N 455.521 2.655 0 40 JFAB O=C(CCNS(=O)(=O)c1ccccc1)N1CCN(Cc2csc(-c3ccccc3)n2)CC1 32889017 GBEUEDIAIBHJEV-UHFFFAOYSA-N 470.620 2.823 0 40 JFAB C[C@H]1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)NC[C@H]2OCCc3ccccc32)cc1 33936875 DGSGBNHKMZXCHL-HTAPYJJXSA-N 464.609 2.842 0 40 JFAB COc1ccccc1Nc1nc(N)nc(COC(=O)[C@@H]2CC(=O)N([C@@H]3CCC[C@H](C)[C@H]3C)C2)n1 34889478 WFOOMEZWBZQJLX-BVIKNXMNSA-N 468.558 2.922 0 40 JFAB COc1cc(-c2nc(O)c3c(S(C)(=O)=O)nn(-c4ccccc4)c3n2)cc(OC)c1OC 35066929 CJGAOEKUPPPDPH-UHFFFAOYSA-N 456.480 2.617 0 40 JFAB CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)[C@@H](C)N1CCN(C(=O)c2ccco2)CC1 35945978 NBGZGQNKXQHKRP-CQSZACIVSA-N 456.474 2.862 0 40 JFAB CCOC(=O)c1ccc(NC(=O)Cn2cnc3c(nnn3Cc3cccc(Cl)c3)c2=O)cc1 40478043 WSQVAFILDFVJDO-UHFFFAOYSA-N 466.885 2.505 0 40 JFAB CCOC(=O)N1CCCN(C(=O)[C@@H](CCSC)NC(=O)c2ccccc2Br)CC1 62591949 CHEVJHIZSKFBON-QGZVFWFLSA-N 486.432 2.991 0 40 JFAB COc1ccc(/C=C/C(=O)N2CCN(C(=O)c3nnn4c3CO[C@H](c3ccccc3)C4)CC2)cc1 97943496 RAHARXMYSSPEKQ-SRLUVNLFSA-N 473.533 2.556 0 40 JFAB CCc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3CC(=O)Nc3cc(Cl)c(OC)cc3OC)C2=O)cc1 101270431 RSGAKJJKFFSUAD-UXHICEINSA-N 471.901 2.852 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O 222438322 NWDCYPVATLMFCI-QGZVFWFLSA-N 481.565 2.983 0 40 JFAB COc1ccccc1N1CCN(S(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)CC1 224544708 SCGYSUNCRYCMJP-UHFFFAOYSA-N 493.998 2.963 0 40 JFAB COc1ccc(S(=O)(=O)NCc2ccccc2CN2CCCCC2)cc1N1C(=O)CCC1=O 224852537 MHABYDIPYGLAIO-UHFFFAOYSA-N 471.579 2.813 0 40 JFAB O=C(NS(=O)(=O)c1ccccc1C(F)(F)F)c1cccc(N2CCCCS2(=O)=O)c1 257231642 GHPODQOXXAZYKL-UHFFFAOYSA-N 462.471 2.754 0 40 JFAB Cc1c(CCC(=O)N2CC[C@H](Oc3ccc(Cl)cc3)[C@@H](CC(=O)N3CCOCC3)C2)cnn1C 257261810 LIXDDDIGXVWXEF-REWPJTCUSA-N 489.016 2.860 0 40 JFAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3ccccc3OC)Oc3ccccc32)cc1 260848794 QLULYEMIAHFTJQ-XMMPIXPASA-N 498.557 2.855 0 40 JFAB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C/c3cc(OC)ccc3OC)c2=O)=N1 409033308 LGIXSRNRXJLBBP-FGGAIWKESA-N 464.543 2.816 0 40 JFAB CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@]4(C(=O)Nc5ccc(CC)cc54)[C@H]3C2=O)cc1 504669289 UYTQJFCWQDZMCT-HQKZVIGLSA-N 473.529 2.857 0 40 JFAB biogenic O=C(O)CCCCCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(Cl)c(Cl)c1 575425205 QWMAROTZYDYINE-LBPRGKRZSA-N 458.385 2.816 0 40 JFAB COc1cc(CN2CC[C@H](O)[C@@](O)(COc3ccc(F)c(C)c3)C2)ccc1OCCn1cccn1 585281955 VOBYUXHSSRNKMI-UIOOFZCWSA-N 485.556 2.795 0 40 JFAB O=C(CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)NCCNc1ncccn1 604404622 GDLXEDRZOIYSFT-QFIPXVFZSA-N 456.506 2.600 0 40 JFAB biogenic O=C(COc1ccc(F)cc1F)N1CCO[C@]2(CCCCc3ccccc3OCCNC2=O)C1 643556253 IHDCKRCEGWZPON-RUZDIDTESA-N 474.504 2.863 0 40 JFAB Cc1ncsc1C(=O)N1CCCCNC(=O)c2cc(Cl)ccc2OC[C@@H](C)NC(=O)C1 643558803 GCIOZKJNIMIPHY-CYBMUJFWSA-N 464.975 2.654 0 40 JFAB CC(C)Cn1c(N)c(C(=O)COC(=O)/C(=C/c2cccs2)c2cccs2)c(=O)n(C)c1=O 2659729 CWRKHVFIIZOUJO-XNTDXEJSSA-N 473.576 2.875 0 40 JFAB CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)O 8660398 ACOFVTGVEWLMNZ-PXAQALGRSA-N 480.517 2.957 0 40 JFAB COc1cc([C@H]2[C@H](C(=O)OCC(C)C)C(=O)C[C@](C)(O)[C@H]2C(=O)OCC(C)C)ccc1O 9033352 FJZKABHJGTZDRK-BLRYILKCSA-N 450.528 2.839 0 40 JFAB Cc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3ccc4c(c3)n(C)c(=O)n4C)n2C)cc1C 9095850 QUYFWFKLBMBNCN-UHFFFAOYSA-N 493.593 2.534 0 40 JFAB CNC(=O)[C@H]1CN(CC(=O)N2N=C(c3ccc(OC)cc3)C[C@H]2c2ccco2)c2ccccc2O1 9207732 UAUBNAZJEGCBPH-XUZZJYLKSA-N 474.517 2.980 0 40 JFAB CCn1c(=O)n(CC(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)c2ccccc21 9411823 AXSZRDDEVZOSEJ-UHFFFAOYSA-N 472.567 2.645 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)CCNC(=O)Nc3ccccc3)cc2)C[C@H](C)O1 9460325 OCHYTITYHDKDSA-IRXDYDNUSA-N 460.556 2.635 0 40 JFAB CCOc1ccccc1N1CCN(S(=O)(=O)c2cc(/C=C/C(=O)O)cc(OC)c2OC)CC1 9510168 ASRKBUGOUVBKIO-MDZDMXLPSA-N 476.551 2.711 0 40 JFAB COc1ccc(-n2c(S[C@@H](C)C(=O)N3CCNC3=O)nnc2[C@H](C)N2CCCCC2)cc1 9549154 LTHFQBLYFJTYTQ-HOTGVXAUSA-N 458.588 2.855 0 40 JFAB O=C(CSc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1)Nc1ccc2c(c1)OCO2 9599966 JAFKJIQZSOLGFD-UHFFFAOYSA-N 458.477 2.979 0 40 JFAB O=C(CSc1nnnn1-c1cccc(F)c1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl 9869378 KZOZKUDAFVEXHA-UHFFFAOYSA-N 496.977 2.970 0 40 JFAB CN(Cc1ccccc1)C(=O)COC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1 10790811 GMAQNYXPWVNEMZ-UHFFFAOYSA-N 452.532 2.981 0 40 JFAB COc1cc(OC)c(N2C[C@H](C(=O)N[C@@H](C)c3ccc(S(C)(=O)=O)cc3)CC2=O)cc1Cl 10967461 WWISXEVTQNEYDZ-DZGCQCFKSA-N 480.970 2.991 0 40 JFAB COc1ccc(S(=O)(=O)NC[C@H](c2cccnc2)S(=O)(=O)c2ccccc2)c(OC)c1 11907047 OLTFQHGIGKSOFT-OAQYLSRUSA-N 462.549 2.592 0 40 JFAB CN(C)CCN(C(=O)c1ccc(N2C(=O)CCC2=O)cc1)c1nc2cc3c(cc2s1)OCCO3 12140822 LPLKRBYMJFMLGE-UHFFFAOYSA-N 480.546 2.929 0 40 JFAB O=C(CSCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)OCCN1C(=O)c2ccccc2C1=O 12635042 OLSJBEJGNSYNSL-UHFFFAOYSA-N 483.571 2.936 0 40 JFAB Cc1ccc(-c2nnn(CC(=O)N(C[C@@H]3CCCO3)[C@@H](C(=O)NC(C)(C)C)c3cccs3)n2)o1 12716371 BLAWEQSJRGBSQF-OXJNMPFZSA-N 486.598 2.967 0 40 JFAB Cc1ccc(-c2nnn(CC(=O)N(C[C@@H]3CCCO3)[C@H](C(=O)NC(C)(C)C)c3cccs3)n2)o1 12716381 BLAWEQSJRGBSQF-JXFKEZNVSA-N 486.598 2.967 0 40 JFAB Cn1c(=O)n(CCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)c2ccccc21 12791321 XZAQLUPWLFBBMK-UHFFFAOYSA-N 497.404 2.570 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nnc(-c4cccnc4)s3)CC2)cc1 12880978 LZGMKZBURZYKRN-UHFFFAOYSA-N 459.553 2.648 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCN(C(=O)c4ccc(F)cc4)CC3)CC2)c(C)c1 12987277 ZRGKWXVZITWXTH-UHFFFAOYSA-N 487.597 2.828 0 40 JFAB C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)NC[C@H](c3ccco3)N3CCCC3)cc2)C[C@@H](C)O1 13115578 ZMPKBVRJMGQVAN-DBXWQHBBSA-N 461.584 2.644 0 40 JFAB CCS(=O)(=O)N1CCCc2cc(C(=O)Nc3cc(OC)c(OC)cc3C(=O)OC)ccc21 13610543 TXNPXLLFKGFFKX-UHFFFAOYSA-N 462.524 2.845 0 40 JFAB CCS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(I)cc2)Oc2ccccc21 13678530 YDEDTQZLOJVFRC-MRXNPFEDSA-N 472.304 2.847 0 40 JFAB O=C(CNC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)NC1CCCCCC1 13692501 XGQBHSMDFFLCIU-UHFFFAOYSA-N 456.008 2.696 0 40 JFAB C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)N(C)Cc1nc(=O)c2ccccc2[nH]1 16044701 WDGPSZNOIBLUAY-QGZVFWFLSA-N 483.594 2.557 0 40 JFAB COCCn1nnnc1[C@@H](c1cc2cc(C)cc(C)c2[nH]c1=O)N1CCN(c2ccccc2)CC1 19568171 HOWDXGBVUQNRPY-XMMPIXPASA-N 473.581 2.689 0 40 JFAB CN1C(=O)N(C)C(=O)C(Cc2cccc3ccccc23)(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)C1=O 19703134 PANYQTXFSOHBDO-KNQAVFIVSA-N 498.583 2.700 0 40 JFAB biogenic CS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1Cl 20490306 UZBJDJVGWWAFGY-UHFFFAOYSA-N 481.943 2.555 0 40 JFAB CC(C)(C)c1cc(NC(=O)CCCNC(=O)c2ccsc2)n([C@H]2CCS(=O)(=O)C2)n1 25161240 TXQCJXRCCLODND-HNNXBMFYSA-N 452.602 2.750 0 40 JFAB Cc1ccccc1-n1ncc2c(Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)ncnc21 32620498 XVPQMWQJUUKSTQ-UHFFFAOYSA-N 450.524 2.888 0 40 JFAB CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N[C@]2(C)CCS(=O)(=O)C2)c1 32971013 RDJRVNPOSBJEEW-LJQANCHMSA-N 474.963 2.611 0 40 JFAB Cc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4ccco4)CC3)nn2[C@H]2CCS(=O)(=O)C2)cc1C 33325760 JKZDHBZHVBBOKR-FQEVSTJZSA-N 496.589 2.718 0 40 JFAB O=C(NCCn1ncc2c(NCCc3ccccc3)ncnc21)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1 35590569 VDIDSOMVPJTHMD-LJQANCHMSA-N 487.539 2.789 0 40 JFAB Cn1cc(C(=O)NC2CCN(C(=O)COc3ccc(Cl)cc3Br)CC2)cn1 40122202 UJSFKMDXIXLENM-UHFFFAOYSA-N 455.740 2.636 0 40 JFAB CCOC(=O)C1=C(CN2CCN(C(=O)OC(C)(C)C)CC2)NC(=O)N[C@H]1c1ccc(C)cc1 51318514 GNKZDSKOGYLPIT-FQEVSTJZSA-N 458.559 2.719 0 40 JFAB CCOC(=O)c1[nH]c2cc3c(cc2c1NC(=O)CN1CCN(c2ccccc2)CC1)OCO3 57063776 PVNWCZWHGNVKFO-UHFFFAOYSA-N 450.495 2.834 0 40 JFAB CCOC(=O)C1CCN([C@H](c2cc3cc(C)ccc3[nH]c2=O)c2nnnn2C(C)(C)C)CC1 57608078 UTTHMCXDCMSVKC-HXUWFJFHSA-N 452.559 2.943 0 40 JFAB CNC(=O)c1ccn(-c2ccc(NC(=O)CCc3ccc(S(=O)(=O)N4CCCCC4)cc3)cc2)n1 62592048 FHVIXAWYVYPYLE-UHFFFAOYSA-N 495.605 2.978 0 40 JFAB COc1ccc(CNC(=O)Cn2nc3c(-c4nc(-c5ccccc5)no4)cccn3c2=O)cc1OC 67219187 DSTYVLPVMKSMPW-UHFFFAOYSA-N 486.488 2.547 0 40 JFAB Cc1ccccc1N1CCN(C(=O)CN2N=C(c3nc(-c4ccccc4)no3)CCC2=O)CC1 72329679 VAJIRHZGBGKCBN-UHFFFAOYSA-N 458.522 2.720 0 40 JFAB CCOc1cc(/C=C2\NC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)ccc1O 100223210 PGMDZTMNDOBGFY-ATVHPVEESA-N 450.520 2.851 0 40 JFAB CC[C@@H]1CCCCN1c1nc(=O)c2c([nH]1)NC(=O)C[C@H]2C(=O)Nc1ccc(NC(C)=O)cc1 139109028 VUUKDJYRWFNEFB-IAGOWNOFSA-N 452.515 2.562 0 40 JFAB COc1cccc(OC)c1CNC(=O)COc1ccc(S(=O)(=O)NCc2ccccc2)cc1 222650947 SQMBTLXWYSONAA-UHFFFAOYSA-N 470.547 2.878 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 222917113 APRXEXJIOBQHTN-QGZVFWFLSA-N 481.018 2.506 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O 222978811 YBEKQSCBMMDDKH-SFHVURJKSA-N 493.601 2.934 0 40 JFAB Cc1ccc(-c2noc(CN(C)S(=O)(=O)c3nnc(NC(=O)c4ccccc4)s3)n2)cc1 223292118 TTZAKJADULZYSO-UHFFFAOYSA-N 470.536 2.970 0 40 JFAB COc1ccccc1OCCNC(=O)[C@H]1CN(S(C)(=O)=O)c2cc(C(C)(C)C)ccc2O1 224490404 FQTZNLLFCFLJAQ-OAQYLSRUSA-N 462.568 2.715 0 40 JFAB CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O 225397691 JKVWRPIGGLSTAY-ZDUSSCGKSA-N 473.929 2.548 0 40 JFAB COc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1 225523149 GUGWDWLROYUDNK-IBGZPJMESA-N 475.611 2.712 0 40 JFAB COCCNC(=O)C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(CC(C)C)CC2=O 253407366 WBUMAXYNWFATKZ-BQGLBXTDSA-N 457.615 2.711 0 40 JFAB O=C1COCC(=O)N1CC(=O)N1CCCC[C@@H]1c1n[nH]cc1-c1ccc(C(F)(F)F)cc1 257223594 DYASRPIAXWVNOI-MRXNPFEDSA-N 450.417 2.535 0 40 JFAB COc1ccc(N([C@H](C)C(=O)N[C@H](C)c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1OC 260840525 WCVSBMMUPNYQAX-HUUCEWRRSA-N 464.540 2.507 0 40 JFAB O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)NC[C@H]1COc2ccccc2O1 260890363 CPCZCKZQYAZGMC-IBGZPJMESA-N 496.541 2.609 0 40 JFAB COc1ccc(NS(=O)(=O)c2ccc(O[C@@H](C)C(=O)N3CCOCC3)cc2)cc1Cl 408610020 UIYMOYOHJNBLJF-AWEZNQCLSA-N 454.932 2.776 0 40 JFAB CN(C[C@H](O)CO)C(=O)c1ccc2c(c1)CNCCCCCCCN2C(=O)COc1ccccc1 643583773 LGLLDGCOODENRS-QHCPKHFHSA-N 483.609 2.578 0 40 JFAB CCNC(=O)NC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1CCc1ccc(OC)cc1 3451074 HYLLDKQGSMGWRM-HNNXBMFYSA-N 454.552 2.974 0 40 JFAB CCOc1ccc2[nH]c(=O)c(CN(CCN(C)C)C(=S)NCCCN(CC)CC)cc2c1 6193075 PUGUYOOCXIOIGN-UHFFFAOYSA-N 461.676 2.897 0 40 JFAB COc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2C(C)=O)cc1S(=O)(=O)N1CCCC1 8849870 YLIDBOBLGMJYTG-INIZCTEOSA-N 474.535 2.866 0 40 JFAB CC(C)(C)c1ccc(COC(=O)C2CCN(S(=O)(=O)c3ccc(S(N)(=O)=O)cc3)CC2)cc1 8982970 VPGMZUSBHPZMNA-UHFFFAOYSA-N 494.635 2.776 0 40 JFAB O=C(Nc1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)s1)c1ccc2c(c1)OCO2 9391037 HTQOSKLLLLTDAG-UHFFFAOYSA-N 483.575 2.960 0 40 JFAB C[C@@H](NC(=O)CN1C(=O)N[C@](C)(c2ccc3c(c2)OCCO3)C1=O)c1ccc2c(c1)CCCC2 9413905 GCLLACDGHMYGFW-AKJBCIBTSA-N 463.534 2.981 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCC(=O)NCc3ccc(Cl)cc3)CC2)c1 9461544 DVBSKGUPLFLVDQ-UHFFFAOYSA-N 478.014 2.886 0 40 JFAB COc1ccc(-c2n[nH]c(SCC(=O)N(Cc3ccccc3)[C@H]3CCS(=O)(=O)C3)n2)cc1 9490981 CPFZUQHEHCEYMH-SFHVURJKSA-N 472.592 2.788 0 40 JFAB CSCC[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)Nc1ccccc1C 9491911 IBYQKKRIVWJLTR-OAQYLSRUSA-N 491.635 2.506 0 40 JFAB COc1ccc(-n2c(S[C@@H](C)C(=O)N3CCNC3=O)nnc2[C@@H](C)N2CCCCC2)cc1 9549155 LTHFQBLYFJTYTQ-CVEARBPZSA-N 458.588 2.855 0 40 JFAB CN(CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)S(=O)(=O)c1ccc2ccccc2c1 9637595 FXIOTFNHDSHFEZ-UHFFFAOYSA-N 487.603 2.884 0 40 JFAB O=C1CC[C@]2(C(=O)OCc3cc(=O)oc4cc(O)ccc34)N1c1ccccc1C(=O)N2C1CC1 10213218 ONXDWKXBGWJIFW-RUZDIDTESA-N 460.442 2.683 0 40 JFAB COc1cc2c(cc1OC)CN(S(=O)(=O)CCNC(=O)c1ccc(C(F)(F)F)cc1)CC2 10705428 WDCVZHDFVYSSJP-UHFFFAOYSA-N 472.485 2.841 0 40 JFAB O=C(CSc1ncnc2c1nnn2Cc1ccccc1F)Nc1ccc2c(c1)OCCO2 11758533 OMPUKRZMARYDHV-UHFFFAOYSA-N 452.471 2.911 0 40 JFAB COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1c(C)cc(C)cc1Cl 11978306 NPRMWDWSVIPZSW-UHFFFAOYSA-N 458.945 2.833 0 40 JFAB CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCC(=O)Nc1cc(S(C)(=O)=O)ccc1Cl 12690690 ICLCJNNZECJXKX-HNNXBMFYSA-N 460.936 2.625 0 40 JFAB NC(=O)c1nsc(C(=O)N(Cc2ccccc2)[C@@H](C(=O)NC2CCCC2)c2ccco2)c1N 12703301 MOELCGUYPFGWQU-LJQANCHMSA-N 467.551 2.860 0 40 JFAB C[C@H](C(=O)NC1CCCCC1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 12886918 USFGZUXOALSWBR-OAHLLOKOSA-N 458.422 2.593 0 40 JFAB CCOc1ccc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)cc1S(=O)(=O)N1CCCC1 12997131 SHXYYRCHHFYGOB-UHFFFAOYSA-N 482.562 2.778 0 40 JFAB Cc1ccc(CN(C)C(=O)COC(=O)/C=C/c2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2Cl)cc1 13097855 QIJYSZHAUVDWCS-GFOMBABLSA-N 479.986 2.728 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccc(C)cc3Br)CC2)cc1 13141292 XLGVXBJMJDYHCS-UHFFFAOYSA-N 467.385 2.978 0 40 JFAB C[C@H](c1ccccc1)N1C[C@H](C(=O)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)CC1=O 13164064 MUPCIRNJDPGNHU-UYAOXDASSA-N 452.530 2.518 0 40 JFAB COCCn1nnnc1[C@@H](c1ccc(O)cc1)N1CCN(c2nc3ccccc3s2)CC1 13496446 OWYCVNPJLCNPIL-HXUWFJFHSA-N 451.556 2.546 0 40 JFAB COCCNC(=O)[C@@H](c1ccc(F)cc1)N(C(=O)Cn1nnc2ccccc21)c1cccnc1 13508271 ZVAANNUQMIVRNX-HSZRJFAPSA-N 462.485 2.503 0 40 JFAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CN3CCN(c4ccccn4)CC3)C2=O)cc1 14129057 BXDCCFCHVWJDJR-UHFFFAOYSA-N 487.560 2.674 0 40 JFAB Cc1ccc(Cn2ccs/c2=N\C(=O)CSc2nnc(CCC(N)=O)n2Cc2ccco2)cc1 14245091 FAWOECPIDJIECX-LVWGJNHUSA-N 496.618 2.777 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(C(=O)C[C@H]3c4ccccc4C=CN3C(C)=O)CC2)cc1OC 14246692 OBTPWMHEZDQKNA-QFIPXVFZSA-N 499.589 2.501 0 40 JFAB O=C(c1cccc(Br)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 15692928 PYFCVEQBOWWZIB-UHFFFAOYSA-N 481.368 2.757 0 40 JFAB Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4c5c(c3)CCC(=O)N5CCC4)CC2)cc1C 15779832 LPOCXFYTAKQPAQ-UHFFFAOYSA-N 467.591 2.676 0 40 JFAB O=C(NCc1ccc2c(c1)OCO2)[C@H]1[C@@H]2C=C[C@@]3(CN(CCc4c[nH]c5ccccc45)C(=O)[C@@H]13)O2 15894211 XOIDTMNRQYNEIR-NEGYVOTHSA-N 471.513 2.538 0 40 JFAB biogenic COc1ccc(-c2nc3s/c(=C/c4ccc(I)cc4)c(=O)n3n2)cc1 16728961 PHBGXDCWHCZGMY-XNTDXEJSSA-N 461.284 2.979 0 40 JFAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3ccc(F)cc3)cc(C(=O)NCCCn3ccnc3)c12 16992748 MLAVRBBVSKLWKI-IBGZPJMESA-N 496.568 2.922 0 40 JFAB CC(C)Cn1c(CCC(N)=O)nnc1S[C@H](C)C(=O)N1c2ccccc2NC(=O)C1(C)C 18597498 PMZCGXDLJIIFJV-CQSZACIVSA-N 458.588 2.597 0 40 JFAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)N1CCC(c2nc3ccccc3o2)CC1 21010614 NPKGMCBUWIFEKR-QGZVFWFLSA-N 478.596 2.569 0 40 JFAB C[C@H](NC(=O)C(=O)NCCc1ccc(S(=O)(=O)NC2CCCCC2)cc1)c1ccccc1 22228331 ZQJLNGWRUIBQGK-SFHVURJKSA-N 457.596 2.834 0 40 JFAB CN1CCN(CCCNC(=O)c2ccc([C@@H]3SCC(=O)N3CCc3ccccc3)cc2)CC1 22829719 DKRYSNUHKWAKLE-SANMLTNESA-N 466.651 2.871 0 40 JFAB Cc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1C(=O)NCc1cccnc1 28200729 IENBXGQIKCSPHH-UHFFFAOYSA-N 491.573 2.919 0 40 JFAB CCCCCn1nc(C(=O)NCc2ccccc2S(=O)(=O)N2CCOCC2)c2ccccc2c1=O 32865720 OAMDWCOVVLGLQX-UHFFFAOYSA-N 498.605 2.538 0 40 JFAB CCOc1ccc(NC(=O)CN(C)C(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)cc1OCC 32966680 CKVXBDLFFMBUJS-UHFFFAOYSA-N 464.522 2.851 0 40 JFAB Cc1ccc(S(=O)(=O)N(CC(=O)NC[C@H]2COc3ccccc3O2)Cc2ccco2)cc1 33029149 IXESUPHOERVNQA-IBGZPJMESA-N 456.520 2.735 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C)c(-n4nnnc4C)c3)CC2)cc1 58327152 QVZWTPSWDWTMBH-UHFFFAOYSA-N 454.556 2.627 0 40 JFAB CCCCN1C(=O)[C@H]2[C@@H]([C@H](O)c3ccc(Cl)cc3)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 103088003 FCCFRZPQNNQUST-PYJXJXBRSA-N 453.926 2.594 0 40 JFAB CCOC(=O)[C@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C/c3ccccc3Cl)c(=O)n12 105385514 GDVANGWYXBHSGF-LLXCKISVSA-N 454.935 2.903 0 40 JFAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 222965564 WDHUHPGLMPKUNK-SFHVURJKSA-N 463.575 2.925 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 223387791 NNLFRBCAWPNDFQ-IBGZPJMESA-N 482.002 2.668 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 223748740 YFYCKVVQOSWWPD-INIZCTEOSA-N 482.002 2.668 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 224247577 RGZADVCXOUGBLT-FQEVSTJZSA-N 475.611 2.713 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 224566926 VNXOBDPETAYNMZ-OAQYLSRUSA-N 475.611 2.713 0 40 JFAB O=C(NCc1cccc(CN2CCCCC2)c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 224704584 SIEZVMUTQIWKJS-UHFFFAOYSA-N 457.596 2.623 0 40 JFAB Cc1cnc(C(=O)N2CCC([C@@H]3CCCCN3C(=O)CCNc3nc(C)cc(C)n3)CC2)cn1 257242363 ICDDQKDZIORRQH-QFIPXVFZSA-N 465.602 2.927 0 40 JFAB COc1ccc([C@@H]2CN(C(=O)c3ccccc3OCCN3CCCC3=O)CCN2C(C)=O)cc1 257256054 KJXHOBSYRIXECK-QHCPKHFHSA-N 465.550 2.742 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)cc1 260885766 CKPITTNGIWBJRA-LJQANCHMSA-N 459.612 2.948 0 40 JFAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3)n2C)cc1 409329035 CHXKXYXNALIPCO-UHFFFAOYSA-N 453.524 2.653 0 40 JFAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1OC 409391298 MQPIPGAFRYSMOG-INIZCTEOSA-N 482.002 2.681 0 40 JFAB CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3cnn4cccnc34)CCO2)C1=O 643557590 UZLSGLGMOBELHO-SANMLTNESA-N 477.565 2.594 0 40 JFAB CSCC[C@H](NC(=O)CC1(c2oc(C)cc(=O)c2O)CCOCC1)c1nc(C2CC2)no1 1547139156 JQYMZIZVDOUCPA-HNNXBMFYSA-N 463.556 2.963 0 40 JFAB biogenic COc1ccc(CN2CC3(C2)[C@@H](C(=O)N2CCN(C)CC2)c2ccccc2C(=O)N3C(C)C)cc1 1549166359 DBGLMLCHQPAHNY-RUZDIDTESA-N 476.621 2.672 0 40 JFAB COC(=O)c1ccccc1S(=O)(=O)N(Cc1cc2cc(OC)ccc2[nH]c1=O)C[C@H]1CCCO1 918353 QNUNIHXZTPWLHM-LJQANCHMSA-N 486.546 2.693 0 40 JFAB CCOC(=O)Cn1nnnc1CN(Cc1ccc(OC)cc1)Cc1cc2cccc(C)c2[nH]c1=O 926435 UXGPYZFBEQPTPL-UHFFFAOYSA-N 476.537 2.597 0 40 JFAB C[C@@H]1C[C@@H](C)CN(C(=O)CSc2nnc3n(CC(=O)N4CCCC4)c4ccccc4n23)C1 1325782 VRPTWVZDSXXALA-IAGOWNOFSA-N 454.600 2.903 0 40 JFAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1nnnn1Cc1ccccc1)C[C@@H]1CCCO1)OCCO3 1373849 MERVIWHHDBLVSS-NRFANRHFSA-N 488.548 2.515 0 40 JFAB C[C@@]1(c2ccc(Cl)cc2Cl)NC(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)C1=O 2662116 XBXDADHDGFVKHF-FQEVSTJZSA-N 450.278 2.806 0 40 JFAB CCn1cc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3c(C)nn(-c4ccccc4)c3C)C2)c(C)n1 2808355 SLDXHMYHEUPYRO-FQEVSTJZSA-N 484.626 2.731 0 40 JFAB O=C(CSc1nnc(-c2cccnc2)o1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 8707695 CWECETVSYYHSPW-UHFFFAOYSA-N 499.618 2.636 0 40 JFAB CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc2c(c1)OCO2 9263112 ROEHOLCYXANAST-UHFFFAOYSA-N 457.487 2.827 0 40 JFAB COc1ccc(N2CCCn3c2nc2c3c(=O)n(Cc3ccccc3C)c(=O)n2C)c(OC)c1 9519204 JERXTKLDYBZXMP-UHFFFAOYSA-N 461.522 2.812 0 40 JFAB COc1ccc(Br)cc1S(=O)(=O)N1CCC(NS(=O)(=O)c2cccs2)CC1 10680391 KJQFXRIOARFOOS-UHFFFAOYSA-N 495.442 2.651 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cc(-c2ccc3c(c2)OCCO3)on1 11916074 XECRZOHMSALUIP-UHFFFAOYSA-N 479.474 2.956 0 40 JFAB COC(=O)c1ccc(COC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCCC2)o1 12553149 URAPLGBEOJPBDQ-UHFFFAOYSA-N 450.513 2.664 0 40 JFAB CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)COc2ccc(C)cc2)c(=O)[nH]c1=O 12921620 OCEKYIVGNLCEDU-UHFFFAOYSA-N 466.538 2.848 0 40 JFAB CC[C@@H](C(=O)Nc1cc(OC)c(OC)cc1C(=O)OC)N(c1ccc(C)cc1)S(C)(=O)=O 13713856 RIKRWSFSNGFIHN-SFHVURJKSA-N 464.540 2.982 0 40 JFAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccccc1 13847460 AYSYZGNLOCDWAO-UHFFFAOYSA-N 465.597 2.656 0 40 JFAB CC(C)[C@@H](NC(=O)c1cccs1)C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 14117767 FOTMMVFOLQVNTR-MRXNPFEDSA-N 476.045 2.751 0 40 JFAB COc1ccc(CC(=O)N[C@@H]2CC[C@H]3CCCC[C@@H]3C2)cc1S(=O)(=O)N1CCOCC1 14249732 XBLUMUFHYPZMOE-VAMGGRTRSA-N 450.601 2.734 0 40 JFAB COC(=O)C[C@@H](NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2)c1ccc(Br)cc1 15361858 XWJIGALADKSWAW-QGZVFWFLSA-N 467.341 2.917 0 40 JFAB COc1ccc(COC[C@@H](O)CN2C(=O)N[C@@](C)(c3ccc(Br)cc3)C2=O)cc1 15503385 ZJNDDQKNZRVEQG-UWJYYQICSA-N 463.328 2.802 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1 15735684 RYVRFFPGBMXLBF-UHFFFAOYSA-N 493.651 2.991 0 40 JFAB COc1cc(C(=O)OCC(=O)N[C@H](C)c2cc3ccccc3o2)ccc1OCC(=O)N1CCOCC1 18281505 VZWRMMUHAXPKPR-QGZVFWFLSA-N 496.516 2.713 0 40 JFAB C[C@H](Sc1nnc(N2CCOCC2)n1-c1cccc(F)c1)C(=O)N1CC(=O)Nc2ccccc21 18539673 YKGIGRWZXMUISY-HNNXBMFYSA-N 482.541 2.709 0 40 JFAB Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(Cc4ccccc4)CC3)cc2c1 19826230 BFZUGBLLPBMQDX-BVAGGSTKSA-N 499.619 2.909 0 40 JFAB COCCn1nnnc1[C@@H](c1cc2cc(C)c(C)cc2[nH]c1=O)N1CCN(c2ccccc2)CC1 19973219 DGHKMHVQQCWQDE-XMMPIXPASA-N 473.581 2.689 0 40 JFAB COc1ccc(NC(=O)C(=O)NC[C@H](c2cccc3ccccc23)N2CCOCC2)c(OC)c1 23107636 KHHVGASDFGGZIJ-HSZRJFAPSA-N 463.534 2.985 0 40 JFAB Cc1sc2nc(CN3CCN(C(=O)c4ccc(N5CCCC5=O)cc4)CC3)[nH]c(=O)c2c1C 23866696 BMGRVIQFVCULJF-UHFFFAOYSA-N 465.579 2.686 0 40 JFAB CCS(=O)(=O)N1C[C@@H](C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)Oc2ccccc21 26112676 SDFGLMDQFJAZAU-NRFANRHFSA-N 463.987 2.914 0 40 JFAB Cc1cc(N2CCN([C@@H](C)C(=O)NCC(=O)Nc3ccc(F)c(F)c3F)CC2)nc(C(C)C)n1 27545429 PRLCPWJIAQXXEH-HNNXBMFYSA-N 478.519 2.591 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)N2CCN(c3ccccc3OC)CC2)c(C)c1 28207773 DBONZLJCFIRAAL-UHFFFAOYSA-N 475.611 2.762 0 40 JFAB CCOC(=O)C1=C(CN2CCN(c3ccc(C(C)=O)cc3)CC2)NC(=O)N[C@@H]1c1ccccc1 28927170 WJGZANVEOMUAPP-XMMPIXPASA-N 462.550 2.883 0 40 JFAB CCN1C(=O)/C(=c2/s/c(=C3\Sc4ccccc4N3C)c(=O)n2CC)N(c2ccccc2)C1=S 32232642 RGZQTWPEAVPTTP-RSFSRFMPSA-N 494.667 2.999 0 40 JFAB O=C(CN1CCOCC1)Nc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccs2)cc1 32892879 JQLGGGVAADJKCZ-QFIPXVFZSA-N 492.601 2.999 0 40 JFAB CN(C(=O)CSC1=N/C(=C/c2ccccc2)C(=O)N1c1ccc(F)cc1)[C@H]1CCS(=O)(=O)C1 35352371 AVXNNVSDCFWFIU-XAJRUKRBSA-N 487.578 2.948 0 40 JFAB C[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)NC[C@@H](c3cccs3)N3CCOCC3)cc2)C1 36329967 OIECETOFNCRWLN-NQIIRXRSSA-N 477.652 2.972 0 40 JFAB COC(=O)CCNC(=O)CCNC(=O)c1nc(SCc2ccc(C)cc2)ncc1Cl 41157104 RQFBUQHMUOJTSI-UHFFFAOYSA-N 450.948 2.530 0 40 JFAB CC(C)[C@@H](NCC(=O)N(Cc1ccco1)[C@@H]1CCS(=O)(=O)C1)c1ccc2c(c1)OCCCO2 49581210 FROSIILCFGPCOT-NTKDMRAZSA-N 476.595 2.944 0 40 JFAB CC(C)[C@@H](Cn1nc(-c2cccs2)ccc1=O)NC(=O)c1ccc2c(c1)n(C)c(=O)n2C 57730968 MEJHQMCITZSIDI-QGZVFWFLSA-N 451.552 2.617 0 40 JFAB CCOc1ccc2c(c1)s/c(=N/C(=S)NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)n2C 100841606 FLFBCQWGFLPDJO-LSDHQDQOSA-N 478.621 2.504 0 40 JFAB O=C(CC12CC3CC(CC(C3)C1)C2)N1CCN(CCN2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)CC1 103404841 VRKFEYJZNXVQPA-VMKYHZNUSA-N 453.627 2.768 0 40 JFAB C[C@H](Sc1ccc(S(=O)(=O)N2CCOCC2)cn1)C(=O)N[C@@H](C)[C@@H]1C[C@H]2CC[C@H]1C2 108943795 SXIJBUIKCYKRDW-WSRJKRBPSA-N 453.630 2.524 0 40 JFAB COC(=O)CSc1nnc(NC(=O)[C@@H](C)N(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)s1 222687499 AMTHUDRDDDETGY-SECBINFHSA-N 498.530 2.615 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 222719643 VIZMPOCEENNCTC-BMFZPTHFSA-N 466.365 2.798 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O 222951076 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462.527 2.724 0 40 JFAB COc1ccc(C(=O)N[C@@]2(C(F)(F)F)NC(=O)N(CCc3ccc(F)cc3)C2=O)c(OC)c1 2344384 FYEZUCHABBJRFV-HXUWFJFHSA-N 469.391 2.626 0 40 JFAB CCOc1ccc(CN(C)C(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1OC 3354586 PDGCRUIQUJTHFL-UHFFFAOYSA-N 466.531 2.526 0 40 JFAB Nn1c(SCc2ccccc2CSc2nnc(C(F)(F)F)n2N)nnc1C(F)(F)F 4136552 NLTBQMWVIWSEKB-UHFFFAOYSA-N 470.428 2.919 0 40 JFAB COc1ccc(NS(=O)(=O)c2ccc3oc(SCC(=O)N4CCCC4=O)nc3c2)cc1 8724380 JQTKUBCVEBWHLW-UHFFFAOYSA-N 461.521 2.878 0 40 JFAB O=S(=O)(c1ccc(S(=O)(=O)N2CCCN(Cc3ccc(F)cc3)CC2)cc1)N1CCCC1 9114389 JAJHMYZJAQIYEZ-UHFFFAOYSA-N 481.615 2.507 0 40 JFAB Nn1c(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)nnc1-c1ccc(Cl)cc1 9442734 HPGJZGWFVMJQFR-UHFFFAOYSA-N 493.014 2.828 0 40 JFAB O=C(NCC[C@@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(F)cc1 9744174 ZPJJYMPWVWMHKF-SFHVURJKSA-N 451.495 2.653 0 40 JFAB CC(C)N(C(=O)Cn1cc(S(=O)(=O)CC(=O)N2C[C@H](C)O[C@@H](C)C2)c2ccccc21)C(C)C 10460931 KGAYNUOAAZXTDJ-OALUTQOASA-N 477.627 2.696 0 40 JFAB CN(C)c1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1nnc(Cc2ccccc2)o1 12537188 ZYIJZSYHWVTJBG-UHFFFAOYSA-N 475.596 2.708 0 40 JFAB Cc1ccc(CNC(=O)NCC(=O)N2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)cc1 12755356 JXVWEMCDQVSTOI-UHFFFAOYSA-N 451.523 2.687 0 40 JFAB CCOc1ccc(Br)cc1S(=O)(=O)N[C@@H](C)c1cccc(S(N)(=O)=O)c1 12861364 SLCIOKSZERZLLG-NSHDSACASA-N 463.375 2.535 0 40 JFAB Cc1nc(C)c(-c2nnc(SCC(=O)N3CCN(CC(=O)Nc4cccc(F)c4)CC3)o2)s1 12918558 MOJNGURNHHPPRQ-UHFFFAOYSA-N 490.586 2.824 0 40 JFAB O=C(c1cc(Br)ccc1O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 13003555 MXAYBEAWGPUPOB-UHFFFAOYSA-N 459.749 2.955 0 40 JFAB CCCC[C@H](C)[C@@H]1CC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)O1 13375753 ZKSLFHXTWGEITF-DJOQTYEBSA-N 487.641 2.891 0 40 JFAB biogenic CCOc1ccc([C@H](C(=O)NC(C)C)N(CCOC)C(=O)CCC(=O)Nc2ccccn2)cc1 13501402 ZTJNHHDIYVHJQY-XMMPIXPASA-N 470.570 2.940 0 40 JFAB Cc1cc2oc3c(c(=O)c2cc1Cl)[C@@H](c1ccc(S(=O)(=O)N2CCOCC2)cc1)N(C)C3=O 13569240 NRSYWVOVKSCEGQ-HXUWFJFHSA-N 488.949 2.951 0 40 JFAB CNC(=O)c1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)ccc1OC 13682258 XDYIXFBDECYQPW-UHFFFAOYSA-N 489.575 2.965 0 40 JFAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)COC(=O)C3(O)CCCCC3)cc2)C1 14020357 LHPZPEWPSCAGIJ-CALCHBBNSA-N 452.573 2.530 0 40 JFAB O=C(CSc1nnc(-c2cccnc2)n1C1CC1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 14253391 YTQGUIMJVVYEEM-UHFFFAOYSA-N 485.591 2.671 0 40 JFAB NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1O[C@H](C(=O)N1CCCCC1)c1ccccc1 14253445 VIZZYRUOLHMLAE-QFIPXVFZSA-N 471.579 2.703 0 40 JFAB CCOc1ccc(C(=O)NC(=S)Nc2ccc(S(N)(=O)=O)cc2)cc1Br 14271083 SLUPZKMKBNQKNX-UHFFFAOYSA-N 458.359 2.622 0 40 JFAB COC(=O)c1ccc2c(=O)n(Cc3ccco3)c(S[C@@H](C)C(=O)NC(=O)NCC(C)C)nc2c1 14569662 PHJNUGUNPCAHLU-AWEZNQCLSA-N 486.550 2.787 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1 15438656 GLVJBZYUPCFCST-UHFFFAOYSA-N 485.653 2.818 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)o3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 16700733 NAVJOWKAVFGIPM-PZDOZLBDSA-N 496.541 2.634 0 40 JFAB CCOC(=O)/C=C1\SCC(=O)N1CCOC(=O)c1ccccc1C(=O)c1ccc2c(c1)OCCO2 16864512 PDPIQPHUUMJZGG-HMAPJEAMSA-N 497.525 2.826 0 40 JFAB O=C(NCc1ccc(F)cc1)C(=O)NC[C@@H](c1cccs1)S(=O)(=O)c1ccc(F)cc1 17170017 ZFIRKROPGCBJNR-IBGZPJMESA-N 464.515 2.974 0 40 JFAB COCCn1nnnc1[C@H](c1cc2ccc(C)cc2[nH]c1=O)N1CCN(c2ccccc2F)CC1 19222034 XKXLVRJYUNEAAE-QHCPKHFHSA-N 477.544 2.520 0 40 JFAB COCCn1nnnc1[C@@H](c1cc2ccc(C)c(C)c2[nH]c1=O)N1CCN(c2ccccc2)CC1 19234225 KOBQUOAYHFHSPW-XMMPIXPASA-N 473.581 2.689 0 40 JFAB COc1ccc(C(=O)C[C@]2(O)C(=O)N(CN3CCOCC3)c3ccc(Br)cc32)cc1 20412899 HUGSYVHEPKRMQZ-JOCHJYFZSA-N 475.339 2.555 0 40 JFAB Cc1c(CC(=O)N(C)CC(=O)N2CCN(C)CC2)c(=O)oc2cc3occ(C(C)(C)C)c3cc12 20591885 WBJSBKQQFITWPV-UHFFFAOYSA-N 467.566 2.920 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(N4CCN(C)CC4)cc3)C2)s1 22694967 YMZOADRFCWAEDE-GOSISDBHSA-N 462.641 2.848 0 40 JFAB CCOc1ccccc1NC(=O)CSc1nc(=O)n(CCCN2CCOCC2)c2c1CCC2 22908951 MDCKWBGLOVPRJR-UHFFFAOYSA-N 472.611 2.584 0 40 JFAB CCCCNC(=O)CN1CCN(CCC(=O)Nc2ccccc2C(=O)c2ccccc2)CC1 22934250 WQQSECPFSITOLN-UHFFFAOYSA-N 450.583 2.780 0 40 JFAB O=C(CNS(=O)(=O)c1ccc2c(c1)OCCCO2)OCc1csc(-c2ccccc2)n1 23583361 ZBJNLEGLFBZRGV-UHFFFAOYSA-N 460.533 2.993 0 40 JFAB CCc1ccccc1N1C(=O)C[C@H](N2CCC(n3nnc(-c4ccc(OC)c(OC)c4)n3)CC2)C1=O 25174591 JZARTBITKALJPZ-NRFANRHFSA-N 490.564 2.889 0 40 JFAB COc1ccc2c(c1)CCC[C@]21NC(=O)N(CN2CCN(c3ccc(C(C)=O)cc3)CC2)C1=O 25765495 CAZDSJDGDOWUMP-SANMLTNESA-N 462.550 2.761 0 40 JFAB Cc1cc(NC(=O)[C@@H](C)SCC(=O)NCCCN2CCN(C)C[C@@H]2c2ccccc2)no1 29999929 XSMYXSITIWYMKE-UYAOXDASSA-N 459.616 2.538 0 40 JFAB C[C@H](NC(=O)CSc1nnc(CCC(N)=O)n1C[C@H]1CCCO1)c1cccc2ccccc12 36656892 ANMQGZSFIRMWOU-FUHWJXTLSA-N 467.595 2.998 0 40 JFAB NC(=O)CCc1nnc(S[C@H]2CCCCN(C(=O)c3ccc(Cl)cc3)C2=O)n1C1CC1 40039743 DRWUOZXNVRMEMX-INIZCTEOSA-N 461.975 2.998 0 40 JFAB Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N[C@@H](Cc3ccccc3)C(N)=O)cc2)cc1C 48356028 XBVVHXTXBGQWQJ-QFIPXVFZSA-N 451.548 2.931 0 40 JFAB 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CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 223165222 DZWAQGWWPMOVKK-HXUWFJFHSA-N 466.003 2.968 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O 223574583 GYYRGPXYMBDJKT-SFHVURJKSA-N 473.595 2.517 0 40 JFAB COc1ccc(S(=O)(=O)NCCOc2ccc3ccccc3c2)cc1C(=O)N1CCOCC1 223605378 VITUMCLLDKGASR-UHFFFAOYSA-N 470.547 2.678 0 40 JFAB COc1cccc(-c2noc(CNS(=O)(=O)c3nnc(NC(=O)c4ccc(C)cc4)s3)n2)c1 223934350 WWPGAKBFWWFOQI-UHFFFAOYSA-N 486.535 2.636 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 224024671 FLALEKOUCKSHBF-KRWDZBQOSA-N 496.029 2.976 0 40 JFAB CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC 224122472 NYLFNRXHFKKRCI-FQEVSTJZSA-N 489.594 2.515 0 40 JFAB COc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1 224154124 CYOKWRATCIVYEE-FQEVSTJZSA-N 489.638 2.959 0 40 JFAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)s2)cc1 224982195 CVOPNVRQALQSHE-UHFFFAOYSA-N 484.563 2.697 0 40 JFAB 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2.593 0 40 JFAB Cn1c(=O)c2c(nc3n(-c4ccc(O)cc4)c(-c4ccc(Br)cc4)cn23)n(C)c1=O 720566 AJWXFHKLJUEOLO-UHFFFAOYSA-N 466.295 2.811 0 40 JFAB Cc1c(NC(=O)[C@@H](C)OC(=O)C[C@H]2Sc3ccccc3NC2=O)c(=O)n(-c2ccccc2)n1C 2620443 YQZBDSLRIRIKPW-DNVCBOLYSA-N 480.546 2.858 0 40 JFAB COc1ccc(CNC(=O)C(=O)NC[C@H](c2ccco2)S(=O)(=O)c2ccc(C)cc2)cc1 8601292 JZQYSTZWVXDTIK-OAQYLSRUSA-N 456.520 2.544 0 40 JFAB Cc1ccc(S(=O)(=O)c2nc(S(=O)(=O)c3ccccc3)sc2N2CCN(C)CC2)cc1 9203199 VNJYNKRAXIKUIW-UHFFFAOYSA-N 477.633 2.869 0 40 JFAB COc1ccc(OC)c(NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)c1 9284455 YMUIGCATECORPJ-UHFFFAOYSA-N 482.942 2.937 0 40 JFAB O=C(CSc1ccc2nnc(CCNC(=O)c3ccc(F)cc3)n2n1)NCCc1ccccc1 9578734 OCFFBWILLDVWMX-UHFFFAOYSA-N 478.553 2.687 0 40 JFAB COc1ccc(C)cc1N1C[C@H](C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)CC1=O 9578970 QDJJUIGQIQCLHM-GOSISDBHSA-N 479.533 2.963 0 40 JFAB C[C@@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)N1CCC(C(=O)Nc2ccccc2O)CC1 9593824 OMWRDQHIDDQCJF-ZDUSSCGKSA-N 456.568 2.719 0 40 JFAB O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 9671879 QYUWTEVRXWQYIV-OAQYLSRUSA-N 472.563 2.846 0 40 JFAB COc1ccccc1CNC(=O)C(=O)NCC[C@H]1CCCCN1S(=O)(=O)c1cc(C)ccc1C 9749361 FNPOZGFAHZSQOJ-OAQYLSRUSA-N 487.622 2.678 0 40 JFAB CC[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)C1=O 9877162 FJRRNTBHZYIIDY-HSZRJFAPSA-N 473.526 2.578 0 40 JFAB COc1ccc(NC(SCC(=O)NCc2ccc(C)cc2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9974147 LYPHFINOMANZKT-UHFFFAOYSA-N 482.562 2.727 0 40 JFAB Cc1c(NC(=O)c2cccc(NC(=O)C[C@H]3CCS(=O)(=O)C3)c2)c(=O)n(-c2ccccc2)n1C 10031409 YBRVRKZFDYLKQO-QGZVFWFLSA-N 482.562 2.500 0 40 JFAB COCCCn1c(C)cc(C(=O)COC(=O)c2sccc2S(=O)(=O)NC2CC2)c1C 10565224 UAZFCTHSKWCNDC-UHFFFAOYSA-N 454.570 2.683 0 40 JFAB COc1ccc(-c2cc(COC(=O)[C@@H]3C[C@@H](O)CN3S(=O)(=O)c3ccc(C)c(C)c3)on2)cc1 10619824 PVFSLXRVLZNFHN-JPYJTQIMSA-N 486.546 2.834 0 40 JFAB CC(C)N(C(=O)COC(=O)CNS(=O)(=O)c1ccc(Br)cc1Cl)C(C)C 10781055 XSNLGZNKPIGNIV-UHFFFAOYSA-N 469.785 2.569 0 40 JFAB COc1ccc(OCC(=O)Nc2cc(C)nn2-c2nc3c(cnn3-c3ccc(F)cc3)c(=O)[nH]2)cc1 12444325 MDRQVYVFEPEGQY-UHFFFAOYSA-N 489.467 2.768 0 40 JFAB Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)Nc3cnc4c(c3)c(=O)n(C)c(=O)n4C)cc12 12675633 VVNZIUMAFIDHLE-UHFFFAOYSA-N 478.509 2.792 0 40 JFAB C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)CSc2ccc3c(c2)OCCCO3)C1=O 12860535 YJAUMYZQKNGNCG-HSZRJFAPSA-N 455.536 2.915 0 40 JFAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)CN3C(=O)N[C@@](C)(c4ccccc4)C3=O)cc2)C1 12941722 ARHOLYNFPHZWPK-ATLLOTDBSA-N 498.605 2.759 0 40 JFAB CCCC1(CCC)NC(=O)N(CC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)C1=O 13041757 XAMHHYPBPBYDQO-UHFFFAOYSA-N 494.614 2.699 0 40 JFAB Cc1ccc(C(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1S(=O)(=O)N1CCCC1 13845261 NRPYSDACGIEOOK-UHFFFAOYSA-N 457.552 2.504 0 40 JFAB CCc1nnc(NC(=O)[C@@H](C)Sc2nnc(CCNC(=O)c3ccccc3F)n2CC)s1 13956225 SWANZBCORPOVGL-GFCCVEGCSA-N 477.591 2.943 0 40 JFAB COc1ccc(C(=O)NCCN2CCOCC2)cc1S(=O)(=O)Nc1cc(Cl)ccc1Cl 15592771 DJGBJLBMKDYGGE-UHFFFAOYSA-N 488.393 2.865 0 40 JFAB CN1CCN(C2(CNC(=O)COc3cc(O)c4c(c3)OC(C)(C)CC4=O)CCCCC2)CC1 20624329 VUAPXASYYCXBHO-UHFFFAOYSA-N 459.587 2.581 0 40 JFAB CN(C(=O)CN1CCN(Cc2ccc3c(c2)CCO3)CC1)c1ccccc1C(=O)NCc1ccco1 22912067 IZORYOQSCUYODU-UHFFFAOYSA-N 488.588 2.925 0 40 JFAB CC(=O)c1ccc(N2C(=O)C[C@@H](N3CCN(S(=O)(=O)c4c(C)c(C)cc(C)c4C)CC3)C2=O)cc1 25425834 YLJIUPRMSHSRAA-HSZRJFAPSA-N 497.617 2.761 0 40 JFAB COc1ccc(NC(=O)[C@H](C)N2CCN(CC(=O)Nc3c(C)cccc3C)CC2)cc1OC 27542922 CQEVVXORHAYRHT-IBGZPJMESA-N 454.571 2.904 0 40 JFAB COCCNC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 30756998 FRMCASJLXQPWTF-OAQYLSRUSA-N 487.622 2.676 0 40 JFAB O=S1(=O)CC[C@@H](S(=O)(=O)c2cccc(S(=O)(=O)Nc3ccc(Cl)cc3Cl)c2)C1 31773049 BPZXHZOEQGHUOC-CQSZACIVSA-N 484.404 2.755 0 40 JFAB COc1ccc(-c2nn3c(=O)cc(CNC(=O)Nc4ccc5c(c4)OCO5)nc3s2)cc1 32996117 NGYPLWZQNLBMNZ-UHFFFAOYSA-N 451.464 2.877 0 40 JFAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3F)C2=O)ccc1OCC(N)=O 33738713 AQAFENZYVMIQHJ-LSCVHKIXSA-N 491.472 2.903 0 40 JFAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN(C)Cc1nc2ccccc2c(=O)[nH]1 34874290 UPKMPNNJSVGSLS-UHFFFAOYSA-N 495.580 2.628 0 40 JFAB O=C(CN1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1)N1CCc2ccccc2C1 58172520 DDZAXVICDDQNKD-UHFFFAOYSA-N 463.969 2.593 0 40 JFAB CC(C)(C)OC(=O)[C@@H]1CC(C(=O)NCc2ccc(CS(C)(=O)=O)cc2)=NN1c1ccccc1 95349766 ZERABBIACYRDEP-NRFANRHFSA-N 471.579 2.824 0 40 JFAB COc1ccc(/C=c2/sc3nc(/C=C/c4ccc(OC)c(OC)c4)nn3c2=O)c(OC)c1 95951257 IGBMYOWVQDXHOB-UPINRHINSA-N 451.504 2.904 0 40 JFAB CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 222591969 VOTPXKJXGIYHSV-GHTZIAJQSA-N 485.606 2.596 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 224031584 VECJZHFSYHBIFG-OAHLLOKOSA-N 499.992 2.807 0 40 JFAB CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O 224088059 GKAJROVHBIVQOA-FQEVSTJZSA-N 489.638 2.837 0 40 JFAB CCn1c(=O)sc2cc(NC(=O)c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3Cl)ccc21 225114349 ONNCIPRGFGIDAM-UHFFFAOYSA-N 495.026 2.925 0 40 JFAB C[C@@H](C(=O)Nc1nnc(-c2ccccc2)s1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 225335591 KFJFNERODCNWNV-ZDUSSCGKSA-N 460.537 2.770 0 40 JFAB Cc1nn(C)c(C)c1NC(=O)CN1CCN(Cc2ccccc2)C[C@H](Cc2cc(N(C)C)ncn2)C1 257287404 PPVAOZLYYVWLHR-QHCPKHFHSA-N 490.656 2.508 0 40 JFAB Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NCC(C)C)cc1 260880154 HWDYJQFBPDJIKW-HXUWFJFHSA-N 459.612 2.805 0 40 JFAB COc1ccc(-c2ccc(CCC(=O)O)n2NC(=O)C(=O)Nc2ccc(NC(C)=O)cc2)cc1 408562745 RYFHRCXIDNBHMG-UHFFFAOYSA-N 464.478 2.848 0 40 JFAB Cc1cccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(Br)cc3)C2)c1C 408661334 VJUDIPHLZZGVFR-INIZCTEOSA-N 488.338 2.741 0 40 JFAB CCOC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(C(=O)OC)cc2)cc1 408662441 IPPWKLBKJPSEHS-UHFFFAOYSA-N 456.451 2.551 0 40 JFAB COc1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3cccc4ccccc34)CC2=O)cc1OC 408662727 XOEDSABARYEXDV-SFHVURJKSA-N 491.500 2.532 0 40 JFAB CC(=O)Nc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)c2)cc1 408664626 QTNNYBQCQRLPHH-ZMMDUFCOSA-N 475.501 2.976 0 40 JFAB COC(=O)COc1ccc(Br)cc1/C=C1/SC(=O)N([C@H](C)C(=O)OC)C1=O 409096906 LLTAELGIJYTDKP-MRACZJACSA-N 458.286 2.599 0 40 JFAB CCN1CCN(CC(=O)N2CCC[C@@]3(CCCCCOc4ccccc4C(=O)NC3)C2)CC1 643559472 JNEXEAGEJVWGGP-AREMUKBSSA-N 456.631 2.616 0 40 JFAB CN1CCN(C(=O)Cc2ccc3c(c2)CN(Cc2ccccc2)CC(=O)NCCCCCO3)CC1 643571983 WMJXNPZMMCRRJT-UHFFFAOYSA-N 478.637 2.684 0 40 JFAB CN(C)C(=O)CN1Cc2ccccc2CC2(CCN(c3cc(C(F)(F)F)ncn3)CC2)C1=O 1565552907 COCASQQEMKYVDF-UHFFFAOYSA-N 461.488 2.755 0 40 JFAB COc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)[C@@H](C)C(=O)NC3CCCC3)n2)cc1OC 885950 AFFSYQNBVLOHMA-INIZCTEOSA-N 498.609 2.895 0 40 JFAB CN(C)S(=O)(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)Cc2cccs2)cc1 1333385 PEUYICVZZRAJKU-UHFFFAOYSA-N 493.632 2.828 0 40 JFAB O=S(=O)(c1cccc(S(=O)(=O)N2CCC(n3nnc4ccccc43)CC2)c1)N1CCCCC1 1380572 CPMQRJPTTLKPAK-UHFFFAOYSA-N 489.623 2.632 0 40 JFAB aggregator CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(CC)c4ccccc43)c(=O)n2[C@@H]1c1ccc(C)cc1 2283686 XYIWTFXZDWXTJY-RKKARLDVSA-N 487.581 2.843 0 40 JFAB CCOC(=O)CSc1nnc(CNC(=O)c2ccccc2OC)n1-c1ccc(OC)cc1 2724046 BKWBQFLVRWZUTR-UHFFFAOYSA-N 456.524 2.870 0 40 JFAB COc1ccc(OC)c(NC(=O)CNC(=O)C2CCC(CNS(=O)(=O)c3ccccc3)CC2)c1 9047862 FBTRPCREPDATJV-UHFFFAOYSA-N 489.594 2.543 0 40 JFAB CS(=O)(=O)c1ccc(Cl)c(NC(=O)[C@H]2CCCCN2S(=O)(=O)c2ccccc2)c1 9125634 NDGBXJXJQRUTRF-GOSISDBHSA-N 456.973 2.925 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(F)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 9339765 RDPWUBIQDAPFQB-FNUHDPNESA-N 482.533 2.955 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 9347898 ISHSZIWGWAFUIE-JGZDWKDESA-N 478.526 2.536 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)Cc2ccc(OC)cc2)c1 9507819 ZXVJWKDUUCYTQK-UHFFFAOYSA-N 461.584 2.744 0 40 JFAB NC(=O)c1c(NC(=O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)sc2c1CCCC2 9620464 VZKQELJRYCGVCT-UHFFFAOYSA-N 453.568 2.644 0 40 JFAB C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O 9699580 NQQCLESFBNCMLD-HNNXBMFYSA-N 486.015 2.918 0 40 JFAB O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)OCc1cc(=O)n2ccsc2n1 9961518 DAGFHFXIWKODQP-UHFFFAOYSA-N 450.501 2.938 0 40 JFAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)NC[C@@H]3CCCO3)c12 11696209 ZIXBSQXNENEISS-CABCVRRESA-N 460.581 2.737 0 40 JFAB Cc1ccc2nc(NC(=O)CSc3nc(C4CC4)nc4c3c(=O)n(C)c(=O)n4C)sc2c1 11758115 ZOFXMKRAJGYOEX-UHFFFAOYSA-N 468.564 2.554 0 40 JFAB CCn1/c(=N\C(=O)[C@@H]2CCCN2S(=O)(=O)c2cccs2)sc2cc(C(=O)OC)ccc21 12354673 GAHURQYFHDUNML-IWKHNONTSA-N 479.605 2.851 0 40 JFAB COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1Br 12371079 XMNSGCNGQDYGKP-UHFFFAOYSA-N 455.330 2.731 0 40 JFAB C[C@H](C(=O)NC(C)(C)C)N(C(=O)C[S@](=O)CC(=O)Nc1ccc(F)cc1)c1ccccc1 12708691 YJWNMCAMQTTZML-FTDQSSOUSA-N 461.559 2.849 0 40 JFAB Cc1ccc(N(CCC(=O)NCC(C)(C)N2CCOCC2)S(=O)(=O)c2ccccc2)cc1 12873046 YCQIVFKRXXIICG-UHFFFAOYSA-N 459.612 2.807 0 40 JFAB CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O)C(=O)O 12877929 KDMLCMAVOWBBFJ-YXVBJWKOSA-N 468.554 2.844 0 40 JFAB biogenic CCOC(=O)C1=C(COC(=O)c2ccc(COc3ccc4c(C)cc(=O)oc4c3)cc2)NC(=O)NC1 12878328 ZYUIKUACSJUSPW-UHFFFAOYSA-N 492.484 2.967 0 40 JFAB COc1ccccc1NC(=O)COc1ccc(C(=O)N2CCN(C(=O)C(C)C)CC2)cc1OC 12888599 LWELRBIAPQRPEZ-UHFFFAOYSA-N 469.538 2.662 0 40 JFAB CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccc4nc(C)sc4c3)c2)CC1 13131215 ZYXHGTCCRXWQIK-UHFFFAOYSA-N 458.565 2.710 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)C3CCN(C(=O)c4cccs4)CC3)CC2)cc1 13163384 HZMNAOPAVMNTTA-UHFFFAOYSA-N 475.636 2.832 0 40 JFAB CC[C@H](C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716470 PMOVZZGINZWPEV-JOCHJYFZSA-N 487.622 2.921 0 40 JFAB Cc1cc(=O)c(C(=O)N2CCN(Cc3nc(-c4cccs4)no3)CC2)nn1-c1ccccc1F 14014324 MTODSJJFDSZCJD-UHFFFAOYSA-N 480.525 2.750 0 40 JFAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CN1C(=O)NC2(CCCCC2)C1=O 14077225 BDYOLNGQRSDMBA-UHFFFAOYSA-N 454.449 2.747 0 40 JFAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1 14595245 YNEWBIRWOXXOSB-UHFFFAOYSA-N 468.553 2.591 0 40 JFAB CCCN1CCN([C@H](c2cc3cc(OC)ccc3[nH]c2=O)c2nnnn2C2CCCC2)CC1 19503425 VSPJKXLDCVTCFD-JOCHJYFZSA-N 451.575 2.755 0 40 JFAB CCc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)S(C)(=O)=O 20456748 GAZKDYCYUKLBAT-UHFFFAOYSA-N 488.591 2.850 0 40 JFAB CCc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)S(C)(=O)=O)cc1 22515574 GJPFQFZFCAGDCJ-UHFFFAOYSA-N 488.591 2.850 0 40 JFAB CCc1ccccc1N(CC(=O)NCCCN1CCN(C)CC1)S(=O)(=O)c1ccc(C)cc1 22829510 DIUJPZNWLJAKDD-UHFFFAOYSA-N 472.655 2.506 0 40 JFAB COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)O[C@H](C)C(=O)c1c(C)[nH]c2ccccc12 23426169 DABUSHRAYPNABP-CQSZACIVSA-N 454.479 2.704 0 40 JFAB Cc1cc2nc(C)c(CCC(=O)O[C@H](C)C(=O)NCC(=O)Nc3c(C)cccc3C)c(C)n2n1 26199183 UZUYREYIOZAONR-LJQANCHMSA-N 465.554 2.891 0 40 JFAB O=C(Nc1cc2c(cc1Cl)OCO2)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2 32496289 UPVZKUGZZUYKFR-HNNXBMFYSA-N 466.899 2.632 0 40 JFAB Cn1c(CCC(=O)OCc2nc3ccccc3c(=O)n2Cc2ccco2)nc2ccccc2c1=O 32858406 YZQNZYMBHHZPMU-UHFFFAOYSA-N 470.485 2.961 0 40 JFAB COC(=O)c1ccccc1NC(=O)Cn1cc(-c2nc(-c3ccc(OC)cc3)no2)ccc1=O 33293149 RPOLONRRLWRCNI-UHFFFAOYSA-N 460.446 2.999 0 40 JFAB O=C(CSCC(=O)N1CCOCC1)NCc1cn(Cc2ccccc2)nc1-c1ccccc1 40049263 XVOXJJQHPCHMNC-UHFFFAOYSA-N 464.591 2.807 0 40 JFAB Cc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)ccc1NS(C)(=O)=O 44902118 FECRBYFIUHRQSB-UHFFFAOYSA-N 460.537 2.815 0 40 JFAB COc1ccc(N2C(=O)CN(CCc3ccc(F)cc3)[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl 55408660 GVEYYMDMKCULDC-RBUKOAKNSA-N 452.935 2.545 0 40 JFAB CCOC(=O)c1[nH]c2cc3c(cc2c1NC(=O)CN1CCN(c2ccc(F)cc2)CC1)OCO3 57063775 HVGZOGKQVBGCPL-UHFFFAOYSA-N 468.485 2.973 0 40 JFAB COc1cc(/C=c2\sc3nc4cc(Br)cnc4n3c2=O)cc(OC)c1OC(C)=O 59596975 OQXKNXSPLRBXHJ-UUASQNMZSA-N 476.308 2.557 0 40 JFAB COc1ccc2cnn(CC(=O)N3CCC(O)(c4ccc(Cl)cc4)CC3)c(=O)c2c1OC 61721503 DOUAGTKVYXEOBA-UHFFFAOYSA-N 457.914 2.577 0 40 JFAB COc1ccc(CNC(=O)Cn2nc3c(Sc4ccc(C)cc4C)nccn3c2=O)cc1OC 67255696 GWPIQJMQHNVPEL-UHFFFAOYSA-N 479.562 2.993 0 40 JFAB COc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1C=C[C@H]2[C@H]2[C@H]3C(=O)N(c4ccccc4OC)C(=O)[C@@H]3[C@H]12 100088146 RRIOTUWEOZDUOK-INJJRKIFSA-N 484.508 2.677 0 40 JFAB C[C@@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1 100775034 NHTYZBCBARXSMU-LMCOJAPRSA-N 475.586 2.634 0 40 JFAB COc1ccccc1C(=O)NN1C[C@H](C(=O)OCC(=O)Nc2cccc(Cl)c2Cl)CC1=O 139117011 LACQJUCZJAYNHB-GFCCVEGCSA-N 480.304 2.677 0 40 JFAB O=C(O)CCCN1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5ccccc5)[C@H]34)[C@@H]2C1=O 217613744 RWVOQWRAWNRIMW-KUYNZFOUSA-N 470.572 2.775 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1 222949161 LJUKSZCQNDNNNT-IBGZPJMESA-N 487.622 2.576 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1CC)S(C)(=O)=O 223563091 UWOWKKKOOLABMV-LJQANCHMSA-N 459.612 2.877 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O 223859170 ZOFQUYNIKSIYAX-SFHVURJKSA-N 493.601 2.934 0 40 JFAB COc1ccc(-c2noc(CNC(=O)CCCN(c3ccc(F)c(F)c3)S(C)(=O)=O)n2)cc1 224023259 AWGITKSICAWOOF-UHFFFAOYSA-N 480.493 2.886 0 40 JFAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 225084990 DWPOZYMPQSYYRA-OALUTQOASA-N 485.606 2.862 0 40 JFAB CCOc1ccc(CCCNC(=O)CCc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)cc1 225261739 CKOSFLFEBASTCZ-UHFFFAOYSA-N 490.622 2.796 0 40 JFAB CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 225407160 HZNDUTZIAYTQBK-QFIPXVFZSA-N 493.601 2.934 0 40 JFAB O=C(NCCSc1nc(-c2ccccc2)n[nH]1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 226081947 QMMDAKWBUDCZMR-QGZVFWFLSA-N 489.598 2.920 0 40 JFAB CN(C)C(=O)Cn1cc(C(=O)N2CCCC[C@H]2c2nc(N)ncc2-c2ccc(Cl)cc2)ccc1=O 257224842 FDQQFOZHNBQXJS-FQEVSTJZSA-N 494.983 2.997 0 40 JFAB CC(C)Cc1nc2ccccc2n1CC(=O)N1C[C@@H](O)[C@H](n2ccc3cc(C(N)=O)ccc32)C1 257278709 ODIDRLSVLMLDGS-DHIUTWEWSA-N 459.550 2.733 0 40 JFAB Cc1cc(N(C)C)nc([C@]2(C)CCCN(C(=O)c3ccccc3OCCN3CCOCC3)C2)n1 257325727 WUEANIXGAGLZKG-AREMUKBSSA-N 467.614 2.756 0 40 JFAB CCN1C[C@@H](c2cc(NCCN(C)C)n3ncc(C(=O)Nc4ccc(Cl)cc4)c3n2)CC1=O 257337161 YRSJVQPEGIBCFB-HNNXBMFYSA-N 469.977 2.944 0 40 JFAB CC[C@@H](C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1ccc(C)cc1)S(C)(=O)=O 260932801 MZRLTSLZVWZHLP-UZLBHIALSA-N 452.598 2.821 0 40 JFAB COCCCNC(=O)c1ccccc1NC(=O)[C@H](C)N(c1cc(C)cc(C)c1)S(C)(=O)=O 408615967 DKCQMKZAELJLHD-SFHVURJKSA-N 461.584 2.863 0 40 JFAB COC(=O)c1cccc(N2C(=O)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)C2=O)c1 409300285 VRFJLCCHHJDKMG-SFTDATJTSA-N 473.437 2.798 0 40 JFAB CN(C)c1ccc(-c2noc(CCCN3C(=O)[C@H](C(N)=O)[C@H]4C[C@@]3(C)Oc3ccccc34)n2)cc1 604419686 SJFMQZWLWKEONJ-NDIWIEOSSA-N 475.549 2.961 0 40 JFAB CC[C@H](C)[C@@H]1NC(=O)C2(CCCCOCCCNC1=O)CCN(C1CCN(CC)CC1)CC2 643581467 DAVVSZMJBJHVGO-GMAHTHKFSA-N 464.695 2.791 0 40 JFAB O=C(c1ccc2c(c1)CNCCCCCCCN2C(=O)c1ccncc1)N1CCN(CCO)CC1 643584798 SVPQIOYIIYJQBB-UHFFFAOYSA-N 479.625 2.532 0 40 JFAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)NC2COC2)C12CCN(C(=O)NC1CCCC1)CC2 1549174536 LYCGJSHZMYHQEU-JOCHJYFZSA-N 468.598 2.636 0 40 JFAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@H]1C(=O)N2[C@@H]1SC(C)(C)[C@H]2C(=O)O 1532344 UIOFUWFRIANQPC-JJRVBVJISA-N 453.879 2.688 0 40 JFAB in-vitro O=C(N[C@H](Cc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1)c1ccccc1 9253055 ZXLDDFVTZFXEQP-OAQYLSRUSA-N 483.615 2.622 0 40 JFAB O=C(NCCC(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)c1ccc(Cl)cc1 9703735 SFKWRHDVLWBWDX-GZTJUZNOSA-N 461.971 2.605 0 40 JFAB Cc1ccc(S(=O)(=O)NCc2ccco2)cc1C(=O)OCC(=O)NC(=O)N[C@@H]1CCCC[C@H]1C 9704117 NQMWCOVOZJWHPD-OXQOHEQNSA-N 491.566 2.628 0 40 JFAB CCOc1ccc(-n2c(-c3ccccc3)cn3c4c(=O)n(CC(C)=O)c(=O)n(C)c4nc23)cc1 9713351 YFCSXSREPAATRX-UHFFFAOYSA-N 457.490 2.793 0 40 JFAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)c1ccc(NC(=O)c2ccco2)cc1 9740728 OPYGXCTVAHHRIW-LJQANCHMSA-N 470.551 2.977 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)NCCc2c[nH]c3ccccc23)cc1 9745185 GHBBCOYGBZPESK-OAQYLSRUSA-N 496.633 2.885 0 40 JFAB Cc1ccc(Cn2ccs/c2=N\C(=O)COC(=O)CCS(=O)(=O)c2ccccc2)cc1 9962520 RFNBMTDOFGNBSX-FCQUAONHSA-N 458.561 2.741 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)Cc3c(F)cccc3Cl)CC2)c(C)c1 11028386 QEPDEDAHPRMNAJ-UHFFFAOYSA-N 482.961 2.715 0 40 JFAB Cc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c(C)n1Cc1ccco1 12816401 MVZAUCKWOKQZFC-UHFFFAOYSA-N 485.562 2.664 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@H]1CS[C@]2(C)CCC(=O)N12 12862176 RJCGIJCDJYXEAU-DYESRHJHSA-N 467.613 2.652 0 40 JFAB C[C@@H](OC(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1)C(=O)Nc1ccc(C(N)=O)cc1 12908955 JIMFZBSCYIKGQM-PBHICJAKSA-N 457.914 2.862 0 40 JFAB C[C@@H](OC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)C(=O)N(C)Cc1cccc(F)c1 13009037 XPPYLHSUSOYYNS-MRXNPFEDSA-N 480.533 2.956 0 40 JFAB COc1cccc([C@@H]2c3c(C)nn(C)c3NC(=O)[C@H]2NC(=O)c2cc(OC)c(OC)c(OC)c2)c1 13062981 WXWZHBMSYMUFTB-RTWAWAEBSA-N 480.521 2.646 0 40 JFAB CC[C@H](C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccc(F)cc1)c1cccc(F)c1 13503158 BNIAUVOECFNUBN-OAQYLSRUSA-N 491.516 2.964 0 40 JFAB O=C(NC1CCN(Cc2ccccc2)CC1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 14169727 LRVRMYXWAAVCKO-UHFFFAOYSA-N 499.633 2.639 0 40 JFAB C[C@H](Sc1nnc(-c2ccccc2)n1-c1ccc(F)cc1F)C(=O)N[C@H]1CCS(=O)(=O)C1 15812943 WECFGCBMUNVCPW-BBRMVZONSA-N 478.546 2.996 0 40 JFAB O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C(=O)N1c1ccc2c(c1)OCCO2 16011502 QRKGTDAXUVIJGK-UNKHORCTSA-N 465.893 2.542 0 40 JFAB CC(C)(C)C(=O)[C@H]1[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]2[C@H]2c3ccccc3C=NN21 18158390 HAAZTIKTICXTST-CIAFKFPVSA-N 459.502 2.952 0 40 JFAB O=C(/C=C/c1cccc(Cl)c1)OCCN1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 19798958 LUODCDRIYQUBFY-CMDGGOBGSA-N 459.955 2.663 0 40 JFAB CS(=O)(=O)CC[C@@H](C(=O)O)N1C(=O)c2ccc(Oc3ccc(Br)cc3)cc2C1=O 20275150 CMEIJHOSDJSWSM-INIZCTEOSA-N 482.308 2.725 0 40 JFAB CCNC(=O)CN1CCN([C@@H](C(=O)O)c2c[nH]c3ccc(OCc4ccccc4)cc23)CC1 20738013 NPRUSYNUPWQYDJ-XMMPIXPASA-N 450.539 2.626 0 40 JFAB CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCNS(=O)(=O)c1cc(C)ccc1C 23038474 RTCXHVNDKRDHHW-UHFFFAOYSA-N 453.511 2.737 0 40 JFAB CN(CC(=O)Nc1ccc(CN2C(=O)CCC2=O)cc1)S(=O)(=O)c1ccc2ccccc2c1 23054612 BUHCLGKAYSSBPL-UHFFFAOYSA-N 465.531 2.748 0 40 JFAB O=C1C(O)=C(S(=O)(=O)c2ccc(Cl)cc2)[C@H](c2ccc(F)cc2)N1CCN1CCOCC1 24192964 NULYHUIUPIZTSO-IBGZPJMESA-N 480.945 2.938 0 40 JFAB CSc1cccc(N2C[C@@H](C(=O)NC3CCN(CC(=O)Nc4ccccc4)CC3)CC2=O)c1 25523265 DWEXZECAUAHLMQ-SFHVURJKSA-N 466.607 2.981 0 40 JFAB COC(=O)C[C@@]1(C(=O)OC)SC(Nc2ccccc2)=NN1c1nc2sc(C)c(C)c2c(=O)[nH]1 26571414 OSRRIJBYHXZEGV-NRFANRHFSA-N 487.563 2.970 0 40 JFAB CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)Cn1cnc2c(cnn2C)c1=O 31754949 CNQDVZRSAVPLKE-UHFFFAOYSA-N 455.471 2.813 0 40 JFAB CCOC(=O)[C@@H]1CCCN(C(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)C1 33005386 PDONTKVZWOATKA-QGZVFWFLSA-N 452.573 2.675 0 40 JFAB CCOC(=O)/C=c1\s/c(=C/c2ccc(Cl)cc2Cl)c(=O)n1CC(=O)N1CCC(C)CC1 33481664 MQSALYOTJAARMZ-PJHLGZDSSA-N 483.417 2.648 0 40 JFAB CN1C(=O)c2ccccc2[C@H](C(=O)NCCc2ccc(S(N)(=O)=O)cc2)[C@H]1c1ccccc1 36358640 BMYNTWZFQOZANS-XZOQPEGZSA-N 463.559 2.603 0 40 JFAB O=C(CN1CCN(C(=O)C[C@@H]2OC(=O)c3ccccc32)CC1)Nc1ccc(OC(F)(F)F)cc1 36386767 KMBVXHMSMNPFJM-IBGZPJMESA-N 477.439 2.970 0 40 JFAB C[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1)c1ccc(-c2ccccc2)cc1 36394062 XSQJPMWAJWZWPG-SFHVURJKSA-N 463.559 2.965 0 40 JFAB C[C@H](NC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)c1cc2ccccc2o1 36450894 ZDZXRGPSPZBTSV-SFHVURJKSA-N 499.589 2.778 0 40 JFAB COC(=O)c1ccc(NC(=O)NCc2cc(=O)n3nc(-c4ccc(OC)cc4)sc3n2)cc1 41078146 ZKFBNTLTBUQWCO-UHFFFAOYSA-N 465.491 2.935 0 40 JFAB Cc1ccc(C)c(N2N=C(C(=O)NCc3ccccc3OCCN3CCOCC3)CCC2=O)c1 78714272 JADIWBYVRSZMQA-UHFFFAOYSA-N 464.566 2.814 0 40 JFAB O=C1[C@@H]2N=NN(Cc3nc(-c4ccc5c(c4)OCO5)no3)[C@H]2C(=O)N1c1ccc(F)c(Cl)c1 101262692 ZYKXQBDURDNIMP-IAGOWNOFSA-N 470.804 2.751 0 40 JFAB O=c1c(CN2CCCCCC2)coc(O)c1CN1CCN(Cc2ccc3c(c2)OCO3)CC1 101372970 DUANAUJZAQGUDQ-UHFFFAOYSA-N 455.555 2.768 0 40 JFAB O=c1[nH]c2nc(NCc3cccc(Br)c3)ncc2c(=O)n1-c1ccc2c(c1)OCO2 102911852 FBQBIMALADIHOS-UHFFFAOYSA-N 468.267 2.572 0 40 JFAB O=C(O)CCCN1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5ccccc5)[C@H]34)[C@@H]2C1=O 217613584 RWVOQWRAWNRIMW-IAKHHDKESA-N 470.572 2.775 0 40 JFAB CC[C@H](C)NS(=O)(=O)c1ccc(OCC(=O)N(C)Cc2cc(OC)c(OC)c(OC)c2)cc1 222658496 BORZNJKLNUKWNP-INIZCTEOSA-N 480.583 2.827 0 40 JFAB CCOc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@@H](CC)C(=O)NC)S(C)(=O)=O 223076779 MYZWNOGMNDXHHM-FQEVSTJZSA-N 475.611 2.713 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O 223212505 IHOJIDURTZTWDB-GOSISDBHSA-N 499.992 2.807 0 40 JFAB COc1ccc(N(CC(=O)NCc2cccc(CN3CCCCC3)c2)S(C)(=O)=O)c(OC)c1 224654075 YWNMLISWNDZRNQ-UHFFFAOYSA-N 475.611 2.772 0 40 JFAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 224680336 PEMHELXTAKELGK-LJQANCHMSA-N 475.611 2.713 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 225018334 BGJYXDCBSGOEGC-IBGZPJMESA-N 475.611 2.713 0 40 JFAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 225158607 PVVCDYRMPZGWBP-OAQYLSRUSA-N 485.606 2.863 0 40 JFAB CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 225406055 MNZWGIWXCBBHAC-KRWDZBQOSA-N 466.003 2.904 0 40 JFAB CS(=O)(=O)N(CCCC(=O)NCCSCc1ccco1)c1ccc2c(c1)OCCO2 225858081 MLAFVLBBSUPIBC-UHFFFAOYSA-N 454.570 2.647 0 40 JFAB CN1C(=O)N(CC(=O)N2[C@H]3CCCC(=O)N[C@@]3(C)C[C@H]2Cc2ccccc2)C(=O)C12CCCCC2 257226192 FJNNJXUTUOCTOG-SWYRRKHMSA-N 480.609 2.854 0 40 JFAB COc1ccc([C@@H]2CN(C(=O)c3cccc(NC(=O)c4cnn(C)c4)c3)CCN2C(C)=O)cc1 257231475 GGWFGPJBSSWOFO-QHCPKHFHSA-N 461.522 2.727 0 40 JFAB C[C@H](Oc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1)C(=O)N1CCOCC1 408605105 MOSVGIQVJLWBAZ-FQEVSTJZSA-N 472.607 2.956 0 40 JFAB CC(=O)Nc1cccc(NC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)c1 408618064 JDNCBVRNCXBKHC-UHFFFAOYSA-N 487.319 2.654 0 40 JFAB COCCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O 408631046 ZHYRMYZLYWDKFF-UHFFFAOYSA-N 498.399 2.620 0 40 JFAB COc1cccc(N2CCC(O)(CN3CCOC[C@](O)(COc4ccc(F)c(C)c4)C3)CC2)c1 585288103 WGZUNOZRGYRPFM-SANMLTNESA-N 474.573 2.616 0 40 JFAB COc1ccc([C@H](CC(=O)NCCC(=O)Nc2nccs2)c2oc(C)cc(=O)c2O)cc1 1547138344 IFPRNKOJCHOTGZ-INIZCTEOSA-N 457.508 2.786 0 40 JFAB biogenic CCOc1ccc(NC(=O)Cn2c(Nc3ccc(OCC)cc3)nc3c2c(=O)[nH]c(=O)n3C)cc1 917027 JCIOMDWHZWRRID-UHFFFAOYSA-N 478.509 2.603 0 40 JFAB O=C(CN(C1CC1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1ccccc1 1333439 UTDQMVLKCWUOAR-UHFFFAOYSA-N 477.608 2.653 0 40 JFAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2)n2c(s/c(=C/c3cn(C)nc3C)c2=O)=N1 2786067 VUVSFJLFXHSBPP-XOYGFPHKSA-N 469.570 2.916 0 40 JFAB O=C(CSc1nc2ccccc2[nH]1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 6088438 HRYWZYLFBFAFPD-UHFFFAOYSA-N 450.973 2.842 0 40 JFAB CCc1nnc(NC(=O)CSc2nnc(-c3cc(OC)c(OC)c(OC)c3)n2CCOC)s1 6860974 MBIFHFXLSICQCF-UHFFFAOYSA-N 494.599 2.762 0 40 JFAB COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1 8762601 LGMGLBCCVFFSHU-WZONZLPQSA-N 483.590 2.778 0 40 JFAB biogenic CCOc1ccc(N(C(=O)c2ccco2)S(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1 8834614 AHQZVRCZABHINU-UHFFFAOYSA-N 455.492 2.904 0 40 JFAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)/C=C/c1ccc2c(c1)OCCCO2 8861446 YIOXAMBYNNVCNT-ZLQZBKBYSA-N 459.568 2.693 0 40 JFAB COc1ccc(NC(=O)C2CCN(Cc3ccccc3)CC2)cc1S(=O)(=O)N1CCOCC1 9062518 IIFOREUJTFBFAH-UHFFFAOYSA-N 473.595 2.567 0 40 JFAB O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 9284534 MTHBDPGSMCGCLC-UHFFFAOYSA-N 481.578 2.945 0 40 JFAB CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)CC(=O)Nc1ncc(Cl)cc1Cl 9368359 FNHBQWXNQQXYLR-UHFFFAOYSA-N 452.342 2.734 0 40 JFAB CCOC(=O)CCC(=O)Nc1scc2c(C(=O)OCC)nn(-c3ccc(OC)cc3)c(=O)c12 9381654 AFMQQZSZZPOMSU-UHFFFAOYSA-N 473.507 2.914 0 40 JFAB CC(C)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 9418450 UQQFMOAYKIMGCR-GMAHTHKFSA-N 471.623 2.587 0 40 JFAB Cc1ccccc1Nc1nnc(SCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)s1 9442219 BGVPPNZEBGIJCX-UHFFFAOYSA-N 463.610 2.689 0 40 JFAB C[C@H](NC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1)c1ccccc1 9507870 SHWRNMPUGDFSIJ-INIZCTEOSA-N 488.591 2.727 0 40 JFAB O=C(COC(=O)c1ccccc1NS(=O)(=O)c1cccs1)NC(=O)NC1CCCCC1 9633860 FMQVBFCSJSOZSQ-UHFFFAOYSA-N 465.553 2.864 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cc(Cl)ccc1N1CCOCC1 9671286 SQMXYDGQRGQDAV-UHFFFAOYSA-N 479.986 2.758 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NS(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)c1 9715155 PUXRLTYZGSUREO-UHFFFAOYSA-N 476.960 2.878 0 40 JFAB COc1ccc(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)Nc2ccc(F)cc2F)cc1 9745593 DMEJSJHGWKGXTH-INIZCTEOSA-N 481.521 2.662 0 40 JFAB Cc1cccc(OCC(=O)N2CCN(c3ncnc4c3nnn4-c3ccc(Cl)cc3)CC2)c1 9849870 MUWBIWLQXMXZFW-UHFFFAOYSA-N 463.929 2.900 0 40 JFAB COc1cc2c(cc1OC)CN(S(=O)(=O)c1c(C)cc(N3CCCCS3(=O)=O)cc1C)CC2 12004442 VJGRRLIOGDXSGB-UHFFFAOYSA-N 494.635 2.998 0 40 JFAB COCCn1/c(=N\C(=O)[C@H]2CCCN2S(=O)(=O)c2cccs2)sc2cc(F)cc(F)c21 12354701 QONVBGLFHSECRA-YMVIQGDUSA-N 487.575 2.970 0 40 JFAB COc1ccc(OC)c([C@H]2CCCN2C(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCCO4)C2=O)c1 12859930 UQUWNVRMAGCUPH-NIYFSFCBSA-N 495.532 2.606 0 40 JFAB O=C(CNC(=O)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)Nc1ccc(F)c(F)c1 12947285 MAVAZIULGHTDDG-JLHYYAGUSA-N 463.506 2.732 0 40 JFAB Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1 12994832 NHVJFSHQYNWNGV-UHFFFAOYSA-N 460.506 2.914 0 40 JFAB COC(=O)C1CCN(C(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)CC1 13670627 UWVIFMISLMUIRK-UHFFFAOYSA-N 490.578 2.619 0 40 JFAB COc1ccc([C@H](OC(C)=O)[C@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c(CO)c1OC 14612465 HHJKQBLXEZPDNY-IRLDBZIGSA-N 459.495 2.767 0 40 JFAB biogenic COc1cc(/C=C\C(=O)OCCNC(=O)/C=C/c2cc(OC)c3c(c2)OCO3)cc2c1OCO2 15084158 LLQHMZTVMORSAI-UZNMPDEFSA-N 469.446 2.547 0 40 JFAB C[C@H](Sc1nnc(-c2ccccc2)n1-c1ccc(F)cc1F)C(=O)N[C@@H]1CCS(=O)(=O)C1 15812938 WECFGCBMUNVCPW-XJKSGUPXSA-N 478.546 2.996 0 40 JFAB O=C1[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1c1ccccc1 16009907 HDMHJKBCBGGPAR-IMIIHFCZSA-N 457.461 2.699 0 40 JFAB COCCCNC(=S)NCCN1C(=O)S/C(=C\c2cccc(Br)c2)C1=O 16280853 YATQEAULMZXBPH-KAMYIIQDSA-N 458.403 2.986 0 40 JFAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3ccco3)cc(C(=O)NCc3ccncc3)c12 16993093 TTZDBNSISVHERK-INIZCTEOSA-N 451.508 2.684 0 40 JFAB CC[C@@H](CO)/N=C/[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O 20112347 ASLHXRONSASUAK-XREWFCJDSA-N 475.626 2.541 0 40 JFAB biogenic COC(=O)[C@]1(CCSC)N[C@@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21 20150579 NKHFTZBGCLGXNM-QPXQOZNCSA-N 458.511 2.646 0 40 JFAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CCN(Cc3ccncc3)CC2)cc1 23800857 AMIPKCFRYNCTCE-UHFFFAOYSA-N 450.564 2.865 0 40 JFAB CC1CCC2(CC1)NC(=O)N(NC(=O)CSc1nnc(Cc3cccs3)n1C1CC1)C2=O 23866682 HCUZHFNUZJMWQE-UHFFFAOYSA-N 474.612 2.889 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)c(Cl)c1 25370690 AYUWXYALFWRCDH-UHFFFAOYSA-N 450.916 2.622 0 40 JFAB CC1=C[C@@H](CNC(=O)CCC(=O)O)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(c2ccccn2)CC1 30881761 RESYDVSSSFVORN-FKBYEOEOSA-N 470.614 2.956 0 40 JFAB biogenic,in-vitro Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CCCN(C(=O)c4cccs4)C3)CC2)c(C)c1 32755361 WRLOXRRDDCHALI-LJQANCHMSA-N 475.636 2.750 0 40 JFAB COC(=O)c1ccccc1NC(=O)NCc1cc(=O)n2nc(-c3ccc(OC)cc3)sc2n1 32996081 ITYGZTNPVPJGEI-UHFFFAOYSA-N 465.491 2.935 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(O)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1 33409615 NQHQRDFLGWCIIU-UBXANZILSA-N 480.542 2.521 0 40 JFAB Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(c3ccc(F)cc3)CC1)n2Cc1ccc(Cl)cc1 62294632 DJJZMJQNFPOQCS-UHFFFAOYSA-N 482.947 2.586 0 40 JFAB CCN(CC(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1)Cc1nc2ccccc2c(=O)[nH]1 62739042 JWIISJWRIOFIMB-UHFFFAOYSA-N 471.443 2.983 0 40 JFAB CCOC(=O)c1ccc(NC(=O)CN2C(=O)N[C@H](c3cc(C)ccc3C)C3=C2COC3=O)cc1 67288627 NFZCPXYNMLCHPH-JOCHJYFZSA-N 463.490 2.996 0 40 JFAB O=C(COC(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)Nc1ccc(Br)cc1F 102128416 OQYSESOMGQAQGK-BETUJISGSA-N 455.280 2.635 0 40 JFAB COc1ccc(NC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1OC 113964775 ALDMSTMYWYMUQA-UHFFFAOYSA-N 450.513 2.660 0 40 JFAB CC[C@H](NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1)c1ccc(S(C)(=O)=O)cc1 222976461 NRQCOBADDQPXAL-FQEVSTJZSA-N 462.593 2.819 0 40 JFAB COC(=O)CSc1nnc(NC(=O)[C@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)s1 223282315 FWKVFURYEKRMMK-JTQLQIEISA-N 479.005 2.558 0 40 JFAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 223740369 USCWTBVKUWZLLH-HXUWFJFHSA-N 486.638 2.776 0 40 JFAB S=C(NCCN1CCOCC1)Nc1nc(Sc2ncccn2)cc(N2Cc3ccccc3C2)n1 225904976 IEXSJUKXEGGYCI-UHFFFAOYSA-N 494.650 2.557 0 40 JFAB COCCCNC(=O)c1ccccc1NC(=O)CN(c1cccc(Br)c1)S(C)(=O)=O 408616477 GSFCSZWQYOFUKP-UHFFFAOYSA-N 498.399 2.620 0 40 JFAB COc1ccc(CN2C[C@@]3(CCN(C(=O)CC4(O)CCC4)C3)Oc3ccccc3S2(=O)=O)cc1 585091863 STJBVYHQGSJKHI-VWLOTQADSA-N 486.590 2.555 0 40 JFAB Cc1cc(OC[C@@]2(CC(N)=O)CN(C(=O)c3cnc4ccccc4n3)CCO2)ccc1Cl 585284156 HHPUKHWMKSAVOY-HSZRJFAPSA-N 454.914 2.757 0 40 JFAB CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)CNC(=O)c3ccccc3)CCO2)C1=O 643557335 RXOIQVRZFNDFBA-MUUNZHRXSA-N 493.604 2.668 0 40 JFAB CC(C)[C@H](NC(=O)c1cc(Cl)ccc1OCCNCc1ccccc1)C(=O)N[C@@H](C)C(=O)O 2037879770 PCYRATMVHQIUSF-KKSFZXQISA-N 475.973 2.852 0 40 JFAB COc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)[C@H](C)C(=O)NC3CCCC3)n2)cc1OC 885952 AFFSYQNBVLOHMA-MRXNPFEDSA-N 498.609 2.895 0 40 JFAB O=C(CN(C(=O)Cn1nnc(-c2cccs2)n1)c1ccccc1C(F)(F)F)NC[C@H]1CCCO1 887639 JIYKLGICVQADSJ-CQSZACIVSA-N 494.499 2.749 0 40 JFAB CCOC(=O)[C@](NC(=O)CC)(Nc1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1)C(F)(F)F 1645396 QNLREGMUIGZUPP-GOSISDBHSA-N 492.476 2.852 0 40 JFAB CCC[C@@H](C(=O)NCc1ccc(OC)cc1)N(Cc1ccco1)C(=O)c1snc(C(N)=O)c1N 4399954 BEBXDEUGDCSONT-KRWDZBQOSA-N 485.566 2.553 0 40 JFAB CCOC(=O)Cc1csc(NC(=O)CSc2nnc(-c3ccncc3)n2C[C@@H]2CCCO2)n1 6547356 DAJJTCDAEBDBTM-INIZCTEOSA-N 488.595 2.812 0 40 JFAB COc1ccc(/C=C/C(=O)OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)cc1OC 8693960 DLWNMNYWQXSYGA-UXBLZVDNSA-N 482.942 2.803 0 40 JFAB Cc1ccc(N2C[C@@H](C(=O)Nc3nnc(SCC(=O)Nc4cc(C)on4)s3)CC2=O)cc1 8830518 IFKILYWTXHDJSC-ZDUSSCGKSA-N 472.552 2.865 0 40 JFAB CCc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(CC(=O)OCc3ccccc3)c(=O)n2C)cc1 9282143 YVIIGOUQUJYABZ-GOSISDBHSA-N 487.560 2.990 0 40 JFAB COc1ccc(S(=O)(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1C(=O)N1CCOCC1 9356148 STGBCVDXPNXUIB-UHFFFAOYSA-N 494.013 2.640 0 40 JFAB CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2ccccn2)CC1 9469840 LPOYOHKOLJTASP-UHFFFAOYSA-N 457.600 2.650 0 40 JFAB COc1ccc([C@H]2CC(=C3C(=O)N(C)C(=O)N(C)C3=O)NN2C(=O)CNc2ccc(Cl)cc2)cc1 9488095 VTWCSHKCMHUPJK-LJQANCHMSA-N 497.939 2.543 0 40 JFAB Cc1cc(SCC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)nc2ccccc12 9671088 LNJWHJRLAPDKOH-UHFFFAOYSA-N 471.604 2.973 0 40 JFAB Cc1ccc(-n2c(SCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)nc3ccccc3c2=O)c(C)c1 9689747 XONRJEWCQNTGRH-KRWDZBQOSA-N 471.604 2.740 0 40 JFAB CCN(C(=O)CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1)[C@@H]1CCS(=O)(=O)C1 9716030 MMZVHKICWDRIMZ-OAHLLOKOSA-N 496.010 2.819 0 40 JFAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCc3ccc(OC)c(OC)c3)C2)cc1 10059492 DMHRMHDIRHSOTG-IBGZPJMESA-N 476.595 2.862 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1ccccc1OC(F)(F)F 10996633 KRFOKEXDBPFBDT-UHFFFAOYSA-N 474.457 2.545 0 40 JFAB Cc1ccc(C(=O)O[C@H](C)C(=O)N2CCCc3ccccc32)cc1S(=O)(=O)N1CCOCC1 11401910 PFRDCMLNBOYBQY-GOSISDBHSA-N 472.563 2.541 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1OC 12412436 MAXMLLYGGGZMRM-WVWKGNOCSA-N 480.542 2.521 0 40 JFAB CCn1c(CCC(=O)O[C@@H](C)C(=O)N2C[C@@H](C)C[C@@H](C)C2)nc2cc(S(=O)(=O)N(C)C)ccc21 12548205 BOOQKNQQCXROTL-KSZLIROESA-N 492.642 2.675 0 40 JFAB O=C1N[C@]2(CCc3ccccc32)C(=O)N1CC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 12794556 OOFCQLRPMOXIAK-FNZWTVRRSA-N 461.518 2.905 0 40 JFAB Cc1ccc(CNC(=O)[C@@H](NC(=O)C2CCN(C(=O)[C@@H](N)Cc3ccccc3)CC2)C(C)C)cc1 12866729 PXFGIZIBJALLNK-DQEYMECFSA-N 478.637 2.561 0 40 JFAB biogenic CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1 12877618 GKVJXJREPJLUBB-OAQYLSRUSA-N 475.517 2.762 0 40 JFAB CC[C@@H](C(=O)Nc1ccc(OC)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 12890569 WGAKBBZIJPVSRB-QHCPKHFHSA-N 457.596 2.908 0 40 JFAB C[C@@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)Nc1cc2[nH]c(=O)[nH]c2cc1Br 13059143 ADEDPRARICFYCZ-SECBINFHSA-N 495.717 2.572 0 40 JFAB COc1cccc(C[C@H](NC(C)=O)C(=O)NC2CCN(C(=O)Nc3ccccc3C)CC2)c1 13085128 IORKFMPHWWVWKJ-QHCPKHFHSA-N 452.555 2.864 0 40 JFAB COc1cccc(NC(=O)N2CCC(NC(=O)[C@H](Cc3ccccc3OC)NC(C)=O)CC2)c1 13085274 XOVLZCMGOVFHGI-QFIPXVFZSA-N 468.554 2.564 0 40 JFAB CC(C)CN(C(=O)c1cc(S(=O)(=O)N2CCOCC2)cn1C)c1nc2ccccc2s1 18184601 WAQYTFIWXWVWJM-UHFFFAOYSA-N 462.597 2.959 0 40 JFAB COCCCNC(=S)N(CCN1CCOCC1)Cc1cc2cc(C)c(Cl)cc2[nH]c1=O 19823355 WMCVOZGMGYUGRL-UHFFFAOYSA-N 467.035 2.535 0 40 JFAB COCCCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1 19867603 YGIVFQPTRWNPFL-UHFFFAOYSA-N 473.595 2.633 0 40 JFAB COc1ccccc1NC(=O)CSc1nnc(CN(c2ccc(C)cc2)S(C)(=O)=O)n1C 19925917 NXXXTVAZRMXNMB-UHFFFAOYSA-N 475.596 2.829 0 40 JFAB COc1ccc([C@@H]2CN3C(=O)CN(CCN4CCOCC4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1 20611058 OIDDFIHGBMTRCJ-DWACAAAGSA-N 488.588 2.540 0 40 JFAB biogenic C[C@@H](NC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)N(C)C)C1)c1ccccc1 22518079 NHUIBHRKQAZJOH-IEBWSBKVSA-N 458.584 2.635 0 40 JFAB O=C(CCCN1C(=O)NC2(CCCC2)C1=O)N1CCN(Cc2ccc(Br)s2)CC1 23701894 CMJSXSJYMJCRRU-UHFFFAOYSA-N 483.432 2.800 0 40 JFAB CC1CCN(S(=O)(=O)N2CCN(C(=O)c3ccccc3C(=O)c3ccc(F)cc3)CC2)CC1 32915167 PBDUOCURCYDLAO-UHFFFAOYSA-N 473.570 2.791 0 40 JFAB CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)OCC(=O)N2CCCCC2)cn3C2CC2)CC1 51364297 FHQXIMZYSOSGID-UHFFFAOYSA-N 484.572 2.787 0 40 JFAB COc1cccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5[C@@H](C4=O)[C@H]4C=C[C@H]5C4)c3)CC2=O)c1 100398831 DRWCAAVPLFQKNF-YTVFBIFFSA-N 472.497 2.965 0 40 JFAB C[C@@H](SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C(=O)C1C(=O)N(C)C(=O)N(C)C1=O 102386440 VEYHPZKFEAXDJC-LLVKDONJSA-N 484.559 2.509 0 40 JFAB CS(=O)(=O)N(CCCC(=O)Nc1ccccc1C(=O)N1CCOCC1)c1ccc(F)c(F)c1 113965878 SAYSKAZKCBKVKA-UHFFFAOYSA-N 481.521 2.622 0 40 JFAB CCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3[nH]c(N4CCCC[C@H]4CC)nc(=O)c32)cc1 139108740 VGKIJSAOHFWQPI-IAGOWNOFSA-N 467.526 2.780 0 40 JFAB COc1ccc(N([C@@H](C)C(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1OC 222724373 WCVSBMMUPNYQAX-GJZGRUSLSA-N 464.540 2.507 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O 222939090 BIGSIWKNMVSETA-GOSISDBHSA-N 496.427 2.769 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CCCN(C)S(=O)(=O)c1ccccc1 223006285 FHSONBZKRHSBRL-QFIPXVFZSA-N 459.612 2.949 0 40 JFAB Cc1cc(Cl)ccc1N(CC(=O)NCc1ccc(CN2CCOCC2)cc1)S(C)(=O)=O 224549429 BZMJBFBEHAWWNE-UHFFFAOYSA-N 466.003 2.563 0 40 JFAB Cc1ccccc1N(CCCC(=O)NCc1cccc(CN2CCOCC2)c1)S(C)(=O)=O 224748216 YJSCAMCUEYTMDT-UHFFFAOYSA-N 459.612 2.690 0 40 JFAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 225083244 NWTQVYSYMWVBOT-FQEVSTJZSA-N 463.575 2.925 0 40 JFAB O=C(NC[C@H]1COc2ccccc2O1)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 225264645 CHHACMMXHWYPCU-SFHVURJKSA-N 464.971 2.838 0 40 JFAB COC(=O)[C@]1(CCSC)N[C@H](c2ccc(O)cc2)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 231644680 QGEGYURRMPKSKK-QTDDQOEGSA-N 482.558 2.710 0 40 JFAB CCN1CCN(CC(=O)N2CC[C@H](Oc3ccccc3)[C@@H](CC(=O)N(C)Cc3ccccc3)C2)CC1 257231207 GFUHVHJTIOHFFV-BDYUSTAISA-N 492.664 2.969 0 40 JFAB CN(C)CCOc1cccc(CN2CCO[C@](COc3cccc(Cl)c3)(CC(N)=O)C2)c1 257243445 IGZMVWFYDQKANR-XMMPIXPASA-N 461.990 2.806 0 40 JFAB Cc1ccccc1[C@H]1CCN(C(=O)NCc2ccccc2CS(=O)(=O)N2CCOCC2)C1 510088221 SMQPOXMGCRASDB-NRFANRHFSA-N 457.596 2.856 0 40 JFAB CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3ccc(C)n(C)c3=O)CCO2)C1=O 643556627 MUACOMLBEVGPFY-HHHXNRCGSA-N 481.593 2.559 0 40 JFAB CC(C)[C@@H](N)COc1ccc(Cl)cc1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O 2037879828 RXEOQUVCRWBXIG-YSSFQJQWSA-N 475.973 2.633 0 40 JFAB NS(=O)(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(F)cc2)cc1 2620636 YJYMLZYAHFHEGJ-UHFFFAOYSA-N 498.561 2.962 0 40 JFAB NC(=O)c1ccccc1NC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1 3221574 NIRGZKPPDIUBDL-NRFANRHFSA-N 453.495 2.679 0 40 JFAB CCOC(=O)c1sc(NC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1C 3281817 UQKGJKJWOVGYFN-RMKNXTFCSA-N 464.565 2.906 0 40 JFAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)ccc1Cl 3325867 WSORNWYMCMAXLX-UHFFFAOYSA-N 474.004 2.873 0 40 JFAB CCS(=O)(=O)N1CCC[C@H](c2nc(O)c3nnn(Cc4ccc(C(C)(C)C)cc4)c3n2)C1 6161891 FWRBFYMTZZFDPG-INIZCTEOSA-N 458.588 2.802 0 40 JFAB CC(=O)N1CCc2cc(C(=O)[C@H](C)OC(=O)C3(CC(=O)N4CCOCC4)CCCC3)ccc21 8851504 HHXCYDLGQGGXNX-KRWDZBQOSA-N 456.539 2.519 0 40 JFAB CCn1c(COc2ccc(=O)n(-c3ccccc3)n2)nnc1SCC(=O)NCc1ccccc1 8873515 KIYGEVWTNWGFCG-UHFFFAOYSA-N 476.562 2.831 0 40 JFAB CC1CCC2(CC1)NC(=O)N(NC(=O)CSc1nc3ccccc3c(=O)n1C(C)C)C2=O 8987006 GZEIVCYWMBWUEJ-UHFFFAOYSA-N 457.556 2.601 0 40 JFAB O=C(Cn1cnc2c(nnn2Cc2ccc(F)cc2)c1=O)Nc1ccc(OC(F)(F)F)cc1 9412679 GBGONWUHCNKWMS-UHFFFAOYSA-N 462.363 2.713 0 40 JFAB CCOc1ccc(CCNS(=O)(=O)c2ccc3oc(=O)c4ncn(C)c4c3c2)cc1OCC 9560704 IRYFHPBTXYRNCQ-UHFFFAOYSA-N 471.535 2.998 0 40 JFAB COc1ccc(NC(=O)CSc2ccc3nnc(CCNC(=O)c4ccccc4)n3n2)cc1 9578332 IIGBQJVWRPOWLT-UHFFFAOYSA-N 462.535 2.836 0 40 JFAB O=C(CN1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O)NC(=O)Nc1ccc2c(c1)OCO2 9594684 XGEIDAVEUNCIRN-SANMLTNESA-N 486.484 2.753 0 40 JFAB COc1ccc(C(=O)NCC2(c3ccccc3)CCCC2)cc1S(=O)(=O)N1CCOCC1 9643075 XKNWOIYIHMQNDS-UHFFFAOYSA-N 458.580 2.958 0 40 JFAB C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccs1)c1ccc(S(N)(=O)=O)cc1 9670795 QWRICHRBGDGFBC-KXBFYZLASA-N 457.577 2.614 0 40 JFAB O=C(NCC[C@@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1)C(=O)Nc1cccc(F)c1 9744188 UVEXXTYXKJWALM-SFHVURJKSA-N 451.495 2.653 0 40 JFAB C[C@@H]1Oc2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)NC[C@H]4CCCO4)c3)cc2NC1=O 9834484 WHLQTZZLCDGVMZ-SWLSCSKDSA-N 479.942 2.769 0 40 JFAB C[C@H](Sc1nnc(N2CCOCC2)n1Cc1ccccc1)C(=O)N1CCN(c2ccccc2)CC1 9847487 VSTFYVCQBFMONV-NRFANRHFSA-N 492.649 2.992 0 40 JFAB CCOC(=O)c1ccccc1NC(=O)COC(=O)CCCC1=NS(=O)(=O)c2ccccc2N1 10272358 GOEYSDXEQWVSCC-UHFFFAOYSA-N 473.507 2.728 0 40 JFAB Cn1c(=O)c2c(n(C)c1=O)n1c(-c3ccc(Br)cc3)nnc1n2CCc1ccccc1 10969644 KMVPPZSOVPCBPU-UHFFFAOYSA-N 479.338 2.754 0 40 JFAB COc1ccc(Br)cc1-c1nnc2n(Cc3ccc(F)cc3)c3c(=O)[nH]c(=O)n(C)c3n12 10969934 CSUSZMJQRLBLNZ-UHFFFAOYSA-N 499.300 2.697 0 40 JFAB O=C(NC[C@@H](c1cccnc1)S(=O)(=O)c1ccccc1)c1ccc(S(=O)(=O)N2CCCC2)cc1 11907039 PINCIFZESJQKLI-QHCPKHFHSA-N 499.614 2.811 0 40 JFAB Cc1cc(C(=O)CN2C(=O)N[C@](C)(c3cccc(-n4cnnn4)c3)C2=O)c(C)n1Cc1cccs1 12921088 GCLMQNLTBKEQQR-XMMPIXPASA-N 489.561 2.840 0 40 JFAB C[C@H](OC(=O)C1CCN(C(=O)C(C)(C)C)CC1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 12993182 UFAUVWHSJDOWTE-KRWDZBQOSA-N 493.626 2.626 0 40 JFAB O=C(CSc1nnnn1C[C@H]1CCCO1)Nc1nc2ccc(Br)cc2s1 13163428 NOJCAOXMRLYIQD-SNVBAGLBSA-N 455.363 2.955 0 40 JFAB CC[C@@H](C)[C@H](NC(=O)c1cn(CC)c2cc3c(cc2c1=O)OCO3)C(=O)NCc1ccco1 13626664 NWUUGIXDGHPJFU-SZNDQCEHSA-N 453.495 2.804 0 40 JFAB CSCC[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)NCc1ccc(N2CCCC2=O)cc1 14198609 DPBYLEXMRVPPPC-LJQANCHMSA-N 479.599 2.669 0 40 JFAB CCCCn1c(N)c(N(CC(C)C)C(=O)c2ccc3c(c2)NC(=O)[C@H](C)S3)c(=O)[nH]c1=O 14669751 RLSQDUASKNFCJD-ZDUSSCGKSA-N 459.572 2.654 0 40 JFAB NS(=O)(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cc1 15336158 WGBIMDWPWOYYAB-UHFFFAOYSA-N 492.406 2.680 0 40 JFAB O=C(COC(=O)c1ccccc1S(=O)(=O)N1CCCCC1)NCCc1nc2ccccc2s1 17721288 RLQPVGJEJYJUNJ-UHFFFAOYSA-N 487.603 2.987 0 40 JFAB COC(=O)[C@]1(CCSC)N[C@@H](c2cccs2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21 20150769 CXLBCXITWVXHHO-KEXUJGGDSA-N 488.587 2.634 0 40 JFAB CCOC(=O)C1CCN(C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(C)c2)CC1 22247187 UERKLBUTAPLEGV-JOCHJYFZSA-N 488.606 2.695 0 40 JFAB Cc1ccc(Nc2nc(N)nc(CN3CCN(CC(=O)Nc4ccccc4Cl)CC3)n2)cc1 22793374 JVKIPARUKURULN-UHFFFAOYSA-N 466.977 2.916 0 40 JFAB Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)cc1 31497873 IPOWERGRFHFGQM-UTKZUKDTSA-N 466.625 2.969 0 40 JFAB CC(=O)Nc1ccc2c([C@@H](C(=O)O)N3CCN(c4ncc(Br)cn4)CC3)c[nH]c2c1 32092010 LCLPPROPKHLEGV-SFHVURJKSA-N 473.331 2.627 0 40 JFAB C[C@]1(CCc2ccccc2)NC(=O)N(CC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)C1=O 32666661 HMTYZHQSRDWXHX-OAQYLSRUSA-N 463.943 2.625 0 40 JFAB CCc1ccccc1NC(=O)CN1CCN(C(=O)CCC(=O)N2CCC(c3ccccc3)=N2)CC1 36385111 RCFRTZTXMZAOCO-UHFFFAOYSA-N 475.593 2.749 0 40 JFAB COc1cc(NC(=O)C(=O)NCc2ccccc2Cl)ccc1N1CCCCS1(=O)=O 40288035 KLTDHLJHLMZQEV-UHFFFAOYSA-N 451.932 2.534 0 40 JFAB COCc1nn2c(nnc3c(=O)n(NC(=O)c4ccc(F)cc4)ccc32)c1-c1ccc(F)cc1 40392296 VKUWYGSEOYMHOI-UHFFFAOYSA-N 462.416 2.915 0 40 JFAB Cc1ccc(-c2nn3c(=O)cc(CN4CCN(S(=O)(=O)c5ccccc5C)CC4)nc3s2)cc1 41077517 LUIFHVCQQBOBNG-UHFFFAOYSA-N 495.630 2.941 0 40 JFAB O=C(NCc1ccc(F)cc1)C(=O)NC[C@H](c1ccco1)N1CCN(c2ccccc2)CC1 56945193 XTXJGHKGDGYBLP-JOCHJYFZSA-N 450.514 2.715 0 40 JFAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccco3)Cc3nnnn3C[C@@H]3CCCO3)cc2c1 57607983 DHVQORLMGAADNF-NRFANRHFSA-N 464.526 2.888 0 40 JFAB CCCCNC(=O)[C@H]1CCCN(C(=O)[C@@H]2CC(=O)N(c3cccc(Br)c3)C2)C1 58137973 KYVCJEMMACYMEE-JKSUJKDBSA-N 450.377 2.957 0 40 JFAB CCC[C@@H](NC(N)=O)C(=O)Nc1ccc(OC)c(S(=O)(=O)Nc2ccccc2Cl)c1 58215350 FNYMVBNHULLRRL-OAHLLOKOSA-N 454.936 2.925 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(F)cc1 59600485 PLXNSFKSEASEIL-PRWBYUBPSA-N 498.532 2.660 0 40 JFAB COc1cccc(Cn2c(=O)c3nccnc3n(CC(=O)Nc3cc(C)c(Cl)cc3OC)c2=O)c1 64887658 PNPDBPGGUWMTOA-UHFFFAOYSA-N 495.923 2.619 0 40 JFAB COc1ccc(OC)c(NC(=O)c2nnn(CC(=O)Nc3ccc(OC)cc3OC)c2C)c1 71327040 NVTLIFORAIPQSD-UHFFFAOYSA-N 455.471 2.512 0 40 JFAB COCCn1/c(=N/C(=O)CCSc2ccccc2)sc2cc(S(N)(=O)=O)ccc21 100873763 QGXHSWJXPCEEKI-VZCXRCSSSA-N 451.595 2.606 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 222975050 UHMFHQZFVOVCRE-GOSISDBHSA-N 463.575 2.925 0 40 JFAB COC(=O)c1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)cc1 223165888 UYIBWZMJSBJVQO-ZEQRLZLVSA-N 491.617 2.964 0 40 JFAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N(C)Cc1nc(-c2cccc(OC)c2)no1 223198013 LQGLSHITAGBSHU-FQEVSTJZSA-N 488.566 2.957 0 40 JFAB Cc1cc(C)n(Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)n1 225286896 JYXYFWJFSNMECE-UHFFFAOYSA-N 454.552 2.821 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 225391089 QGCHQVPVFAGCHX-QGZVFWFLSA-N 466.003 2.886 0 40 JFAB COC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)OC(C)(C)C 245245194 BMTQMARVAUVLIC-PCCBWWKXSA-N 489.613 2.817 0 40 JFAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1Cl 408594395 QGNFUPLXAXKBNV-AHKGRUIUSA-N 478.014 2.873 0 40 JFAB Cc1ccccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2Cl)C1 408652611 GFHFYQQRZZWOIN-CYBMUJFWSA-N 464.305 2.977 0 40 JFAB COC(=O)c1ccccc1NC(=O)CSc1nnc(CNC(=O)c2ccccc2C)n1C 409332195 PUUFNSBYCSDUPZ-UHFFFAOYSA-N 453.524 2.571 0 40 JFAB COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCC(=O)NCCn3ccnc3)[C@@H]21 524733747 MRGCNSYEDSCKON-XMMPIXPASA-N 489.532 2.612 0 40 JFAB O=C(c1cnn2c(C(F)F)cc(-c3ccc(F)cc3)nc12)N1CCN(C(=O)[C@@H]2CCCO2)CC1 2778376 QNHVGZAJSLKKCH-IBGZPJMESA-N 473.455 2.936 0 40 JFAB O=c1c(NS(=O)(=O)c2cccs2)ccc2n1C[C@H]1C[C@@H]2CN(S(=O)(=O)c2ccccc2)C1 4150101 MIBQLVJAAUUGTK-JKSUJKDBSA-N 491.616 2.519 0 40 JFAB biogenic,in-vitro COc1ccc(OC)c(N(CC(=O)NC2CCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1 8452811 KOCAOSRWPQMXPJ-UHFFFAOYSA-N 478.567 2.975 0 40 JFAB Cc1ccc(S(=O)(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3CN2CCN(c3ccccc3)CC2)cc1 8636239 QTPFNGXWDZIFHN-SONWIMMPSA-N 468.667 2.806 0 40 JFAB biogenic,in-vitro COc1cc(Br)c(CC(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)cc1OC 8754319 HRIOEGKMRODIEA-UHFFFAOYSA-N 489.413 2.603 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2ccc3c(c2)C[C@H](c2ccccc2)OC3=O)CC1 8862231 HZYATHXLYOZBMR-JOCHJYFZSA-N 495.557 2.892 0 40 JFAB CC(=O)[C@@H](Cc1ccccc1)NC(=O)CSc1nnc([C@@H]2COc3ccccc3O2)n1C 8936538 FWQGNJBGZOVWMF-XLIONFOSSA-N 452.536 2.736 0 40 JFAB COc1ccc(C(=O)N[C@@H](CO)c2nnc(SCC(=O)c3cn(C)c4ccccc34)n2C)cc1 9095917 VXOXJZNLFWBISE-IBGZPJMESA-N 479.562 2.754 0 40 JFAB CC[C@@H](C)n1c(SCC(=O)N2CCCC2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 9120198 HZRWJSYWROBIJX-QGZVFWFLSA-N 493.655 2.652 0 40 JFAB O=C(CSc1nnc2c(Cl)cc(C(F)(F)F)cn12)N(C1CC1)[C@H]1CCS(=O)(=O)C1 9386979 PHILMQXVQFJUPW-NSHDSACASA-N 468.910 2.672 0 40 JFAB O=C(CCNC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)NCCc1ccc(Cl)cc1 9435317 SXJUXJRJKAMBPF-UHFFFAOYSA-N 478.014 2.606 0 40 JFAB C[C@H](NC(=O)c1ccccc1NC(=O)CN1C(=O)C(=O)N(C2CCCC2)C1=O)c1ccccc1 9454870 AZSMZTQQQWICGS-INIZCTEOSA-N 462.506 2.850 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H]3C(=O)Nc3ccc4c(c3)OCO4)CC2)cc1 9455417 OOLUBMHNBUTUAA-NRFANRHFSA-N 499.589 2.754 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)N3CCC(C(=O)N4CCCCCC4)CC3)cc2)C[C@H](C)O1 9516141 ACQFPVWZIRGHHE-PMACEKPBSA-N 491.654 2.739 0 40 JFAB COc1ccc(Cn2nnnc2SCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc1 9546989 ZKGZXXDYXYYZCJ-LJQANCHMSA-N 467.551 2.957 0 40 JFAB CCOC(=O)C1=C(N)Oc2cc(C)[nH]c(=O)c2[C@@]12C(=O)N(Cc1cccc(C)c1)c1ccccc12 9742963 UCSXPOKIBLMEST-HHHXNRCGSA-N 471.513 2.950 0 40 JFAB COc1cc(CN2CCC(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)CC2)cc(OC)c1O 9763254 VTYMRIZSHMBCPP-UHFFFAOYSA-N 497.592 2.695 0 40 JFAB CCOC(=O)C1=C(COC(=O)c2ccc3c(c2)nc(C)c(=O)n3CC)NC(=O)N[C@@H]1c1ccccc1 9865226 LIAZUMMUKLQIKF-JOCHJYFZSA-N 490.516 2.753 0 40 JFAB COc1ccc(NC(=O)Cn2cc(OC)c(=O)cc2CSc2nnc(C)s2)cc1OC 10254804 KKRPTWKPLJHCNG-UHFFFAOYSA-N 462.553 2.965 0 40 JFAB COCCn1c(SCC(=O)Nc2cc(OC)ccc2OC)nc2c(c1=O)S[C@H](C)C2 11726542 LFUYQQUDNOZXJH-GFCCVEGCSA-N 451.570 2.674 0 40 JFAB C[C@H](NC(=O)c1ccco1)C(=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 12532524 IVVYOMZUQGJQAZ-AWEZNQCLSA-N 471.491 2.609 0 40 JFAB COc1cc(NC(=O)c2cccs2)c(C(=O)OCC(=O)NC(=O)NC2CCCC2)cc1OC 12540725 AVZUVVAFCUDUEL-UHFFFAOYSA-N 475.523 2.943 0 40 JFAB O=C(c1ccc(Cl)c(S(=O)(=O)NC2CC2)c1)N1CCN(CCOc2ccccc2)CC1 12594383 DFSUWYCJBBZGNX-UHFFFAOYSA-N 463.987 2.618 0 40 JFAB CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nnnn3C3CCCC3)CC2)cc1 12792452 GVKDDVMZEKWKRR-UHFFFAOYSA-N 478.644 2.537 0 40 JFAB COc1cc(C)cc2oc(=O)c(CC(=O)NCCCCCC(=O)N3CCC(C(=O)O)CC3)c(C)c12 12885914 IZBSPXAJROQGNA-UHFFFAOYSA-N 486.565 2.961 0 40 JFAB biogenic Cc1c(NS(=O)(=O)c2cccc(C(=O)NC3CCCC3)c2)c(=O)n(-c2ccccc2)n1C 13062841 SADAIXDYRAQEFQ-UHFFFAOYSA-N 454.552 2.958 0 40 JFAB O=C(Cc1ccc(Cl)cc1Cl)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 13113056 WICKRBGKIOUYGZ-UHFFFAOYSA-N 471.362 2.840 0 40 JFAB CCC[C@H](C(=O)NC[C@H]1CCCO1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1ccc(F)cc1 13502853 GMVXCGOYUHEDFB-IFMALSPDSA-N 491.585 2.601 0 40 JFAB COc1cccc(NC(=O)COc2ccc(C(=O)NN3C(=O)N[C@](C)(c4ccccc4)C3=O)cc2)c1 14129321 VWARMBNJPKKJHW-AREMUKBSSA-N 488.500 2.825 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(OC(C)C)c(NC(=O)c2nc3nc(C)cc(C)n3n2)c1 14999042 CETVYUHSVHHSBR-UHFFFAOYSA-N 460.560 2.811 0 40 JFAB Cn1c(=O)c2c(SC[C@H](O)COc3ccc(Cl)cc3)nc(C(C)(C)C)nc2n(C)c1=O 15241600 WKISKWMTZMFRHN-CYBMUJFWSA-N 464.975 2.510 0 40 JFAB Cc1nc2ccccc2c(=O)n1NC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 15993903 WUHQCJQUECAATB-UHFFFAOYSA-N 460.515 2.840 0 40 JFAB CCN(CC(=O)N1CCN(c2ccccc2OC)CC1)S(=O)(=O)c1ccc(Br)cc1 16678358 RNJJZKVJUPVIPW-UHFFFAOYSA-N 496.427 2.817 0 40 JFAB O=C(C[C@@H]1C(=O)N(CCCn2ccnc2)c2nc3ccccc3n21)Nc1ccc2c(c1)OCO2 19819493 JGISAEUCTZXOLF-LJQANCHMSA-N 458.478 2.968 0 40 JFAB COc1ccccc1N(C[C@@H](O)CNS(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccccc1 20034524 GCXSWXTYQJNIKC-IBGZPJMESA-N 490.603 2.538 0 40 JFAB O=c1[nH]c2cc3c(cc2cc1CN(CCc1ccccc1)Cc1nnnn1C[C@@H]1CCCO1)OCO3 20109425 ZVJVNSZHSNKLLR-NRFANRHFSA-N 488.548 2.667 0 40 JFAB CCN1CCN(C(=O)CN2c3ccc(Br)cc3-c3ccccc3S2(=O)=O)CC1 20568054 VDWIJWHZEKYUHR-UHFFFAOYSA-N 464.385 2.789 0 40 JFAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)N[C@@H]1c1cccc(Cl)c1 20801630 ZXGNTUJHCMVOBF-FCHUYYIVSA-N 498.967 2.593 0 40 JFAB Cc1cc(=O)oc2cc(OCC(=O)N3c4ccc(S(N)(=O)=O)cc4C[C@@H]3C)c(Cl)cc12 21761334 KENKSJVCHCCZKB-LBPRGKRZSA-N 462.911 2.759 0 40 JFAB COc1cccc(NC(=O)[C@H](C)OC(=O)C2CCN(S(=O)(=O)c3ccc(C(C)=O)cc3)CC2)c1 23079604 NNZPRQMOEFBZRH-KRWDZBQOSA-N 488.562 2.869 0 40 JFAB C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)N1CCN(C/C=C/c3ccccc3)CC1)C2=O 23653730 DIYKINZNAHVEOD-SDVNCEFNSA-N 452.599 2.981 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)CNC(=O)c2ccc(Br)cc2)c1 28617024 YVQOZOAGKZQZRT-UHFFFAOYSA-N 498.399 2.857 0 40 JFAB CN(C)S(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)Nc2ccc(Cn3cncn3)cc2)c1 29331525 OKYOKLASWWARQR-UHFFFAOYSA-N 468.583 2.819 0 40 JFAB COc1ccc(N(C(=O)CN2CCN(c3ccccc3)CC2)S(=O)(=O)c2cccnc2)cc1 32616673 WKYYCFXIJASFBJ-UHFFFAOYSA-N 466.563 2.634 0 40 JFAB O=C(Cn1nnc2sc3c(c2c1=O)CCCC3)Nc1cc2c(cc1Br)OCCO2 32810141 DEBIDXDQMIYIQS-UHFFFAOYSA-N 477.340 2.904 0 40 JFAB Cc1noc(C)c1CN1CCN([C@@H](C(=O)O)c2cn(CCC(=O)O)c3cc(F)ccc23)CC1 36354674 KEAUCRAASSZZIT-JOCHJYFZSA-N 458.490 2.803 0 40 JFAB O=c1cc(CN2CCN(S(=O)(=O)c3cccs3)CC2)nc2scc(-c3ccccc3)n12 36398744 QOWPUWPBJIJVST-UHFFFAOYSA-N 472.617 2.991 0 40 JFAB COCCn1nnnc1[C@@H](c1cc2cccc(C)c2[nH]c1=O)N(Cc1ccco1)C[C@@H]1CCCO1 57608438 NWBSUMBMOAINBK-NZQKXSOJSA-N 478.553 2.833 0 40 JFAB O=C(CN1N=C(c2nc(-c3ccccc3)no2)CCC1=O)N1CCN(c2ccc(F)cc2)CC1 72329667 XCNZNOOBAGLYNW-UHFFFAOYSA-N 462.485 2.551 0 40 JFAB COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@@H]3[C@H]3C=CC=NN32)cc1OC 104126375 CTPICXKAIHYEHS-RZXSNQJFSA-N 465.893 2.954 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O 223078136 MLTSERXKJGRCPH-FQEVSTJZSA-N 475.611 2.631 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C 223091589 AHOWIZPAPXHIFR-QFIPXVFZSA-N 488.654 2.778 0 40 JFAB CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 223474196 YIWDXLRGKTZZFG-LJQANCHMSA-N 466.003 2.702 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 223567067 KNLMDUBQXULJOH-QGZVFWFLSA-N 496.029 2.976 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O 223607453 NYALHVBJYNKOLO-FQEVSTJZSA-N 459.612 2.931 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O 223743146 CYIVUVHUSMGJSG-QGZVFWFLSA-N 496.029 2.976 0 40 JFAB CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O 224203430 RUWXRMOWFXHAOL-HXUWFJFHSA-N 475.611 2.713 0 40 JFAB CCS(=O)(=O)N(CC(=O)Nc1nnc(SC(C)C)s1)c1ccc2c(c1)OCCO2 224810048 UYURSMOTAILOAU-UHFFFAOYSA-N 458.587 2.605 0 40 JFAB COc1cccc(N(CCCC(=O)NCc2nc(-c3cccc(C)c3)no2)S(C)(=O)=O)c1 225512464 MPHYEERIGPJJCS-UHFFFAOYSA-N 458.540 2.916 0 40 JFAB CN(C)CCOc1cccc(CN2CCO[C@@](COc3cccc(Cl)c3)(CC(N)=O)C2)c1 257243444 IGZMVWFYDQKANR-DEOSSOPVSA-N 461.990 2.806 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@@H](C)c3ccc(S(C)(=O)=O)cc3)C2)cc1 260939175 QOEWJLGNHZYKKY-HKUYNNGSSA-N 464.609 2.677 0 40 JFAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 260996748 QWQOJHYBNWVVNB-SFTDATJTSA-N 488.654 2.940 0 40 JFAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 261001242 RQUYMWZPVGTQDW-MSOLQXFVSA-N 493.601 2.932 0 40 JFAB CC(C)c1ccc(CNC(=O)[C@H]2CC(=O)N(c3ccc(OCC(=O)N4CCOCC4)cc3)C2)cc1 408581704 UBBKJPFSNGTCSO-QFIPXVFZSA-N 479.577 2.717 0 40 JFAB CCc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NC[C@@H]4CCCO4)CC3=O)cc2)cc1 408615797 SHQQJDGOBLBVIY-XXBNENTESA-N 465.550 2.915 0 40 JFAB COc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(F)ccc3OC)C2)cc1OC 408713735 QYWIEVODCIBUBA-CQSZACIVSA-N 452.504 2.891 0 40 JFAB O=C(CCN1CCOCC1)Nc1cccc(CNCc2c[nH]nc2-c2ccc3c(c2)OCO3)c1 517534259 RNMDHLPABCGGFP-UHFFFAOYSA-N 463.538 2.756 0 40 JFAB COc1ccc(CN2CCOC[C@](O)(COc3ccc(F)cc3)C2)cc1OCCn1cccn1 585271371 HPRSSMHPPDKEBC-VWLOTQADSA-N 471.529 2.752 0 40 JFAB CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Cl)cc1OCCNC)C(=O)O 2037879602 GTPYFEYCZPOFLY-BUKVSMQUSA-N 490.000 2.895 0 40 JFAB COc1ccc(S(=O)(=O)N(Cc2cc3cc(OC)ccc3[nH]c2=O)C[C@H]2CCCO2)cc1 918338 UXSIIOLBECHXFM-HXUWFJFHSA-N 458.536 2.915 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3)c(=O)n2[C@@H]1c1ccccc1OC 1209207 LASJATNRHFHBKT-FBHQFGEZSA-N 464.543 2.816 0 40 JFAB Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)c4ccccc4Cl)[C@H]3SC2)s1 2786377 OWRFIZVPVTZOHS-BLLLJJGKSA-N 482.996 2.644 0 40 JFAB O=C(COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)NCc1ccc2c(c1)OCO2 3272199 PHFXRRFDOPSRGU-NRFANRHFSA-N 460.486 2.616 0 40 JFAB COCCNC(=O)[C@@H](c1ccc(C)o1)N(Cc1ccc(OC)cc1)C(=O)Cn1nnc2ccccc21 4411531 QGPFHOMUYPRZKL-RUZDIDTESA-N 491.548 2.874 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)cc3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 8443170 SLKAKHWYWAKSMO-JGZDWKDESA-N 462.527 2.835 0 40 JFAB COc1cc2nc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)sc2cc1OC 8599030 YOUASRVULBLZFE-UHFFFAOYSA-N 463.537 2.587 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)[C@H]2CC(=O)N(c3ccc(F)cc3)C2)c1 8816551 NRUWIUYDFJCJIO-HNNXBMFYSA-N 463.531 2.856 0 40 JFAB CC(C)C[C@H](NC(=O)C1CCN(C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)CC1)C(=O)O 8918454 JYQJLYCVWGHDJO-ROUUACIJSA-N 455.596 2.780 0 40 JFAB biogenic O=C(C(=O)N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)CC1)N1CCOCC1 9376495 CMQJAFCGDPOXKX-UHFFFAOYSA-N 492.963 2.698 0 40 JFAB COc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4ccccc4F)nn23)cc1 9578585 UFVQSQCFFRHJTM-UHFFFAOYSA-N 480.525 2.975 0 40 JFAB C[C@H]1C[C@H](C)CN(C(=O)Cn2c(=O)c3c(ncn3Cc3ccccc3)n(Cc3ccccc3)c2=O)C1 9612785 BJBDUYUFBVFSIT-SFTDATJTSA-N 485.588 2.961 0 40 JFAB CCc1ccc(N(CC(=O)Nc2ccccc2C(=O)NCc2cccnc2)S(C)(=O)=O)cc1 9667721 WJACIPKOWQMJIJ-UHFFFAOYSA-N 466.563 2.979 0 40 JFAB COc1cc([C@H](c2c(O)n[nH]c2C)c2c(C)n[nH]c2O)cc(I)c1OC 9763258 DRLBTGJBFONTNJ-UHFFFAOYSA-N 470.267 2.963 0 40 JFAB O=C(c1ccc2c(=O)n(-c3ccccc3)c(=O)[nH]c2c1)N1CCC(C(=O)N2CCCCCC2)CC1 9930545 UAKURVLUHIFJAO-UHFFFAOYSA-N 474.561 2.934 0 40 JFAB O=C(CNC(=O)C(c1ccccc1)c1ccccc1)NCC(=O)OCC(=O)c1cccs1 10000354 FFAKDZPQNJEOAB-UHFFFAOYSA-N 450.516 2.539 0 40 JFAB CCCn1c(=O)n(CC(=O)Nc2ccc(N3CCCCCC3)cc2)c(=O)c2c1nc(C)n2CCOC 10886476 HJSNFNRZHMRPNE-UHFFFAOYSA-N 496.612 2.744 0 40 JFAB CCCn1c(CCC(=O)N(C)Cc2ccccc2N2CCOCC2)nc2cc(S(N)(=O)=O)ccc21 10901025 TYPLGGSQJYQOAV-UHFFFAOYSA-N 499.637 2.522 0 40 JFAB COc1ccc(/C=C/C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1S(=O)(=O)N1CCOCC1 12546996 KAZXAYCAFBFAKS-CSKARUKUSA-N 499.633 2.695 0 40 JFAB CN(C)[C@@H](CNC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)c1ccco1 12552514 WAAZAMGCFAPASQ-IBGZPJMESA-N 471.535 2.884 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCC[C@H]3c3ccc4c(c3)OCCCO4)CC2)cc1 12567382 RMFOWQAWHWLXBE-QHCPKHFHSA-N 499.633 2.826 0 40 JFAB C[C@@H](OC(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)C(=O)Nc1ccc(Oc2ccccc2)cc1 12795436 LLQGEFRHWBFXQA-SJLPKXTDSA-N 499.545 2.515 0 40 JFAB NC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3c(-n4cccc4)sc4c3CCCC4)CC2)cc1 12891187 SESMKTMQRMABPM-UHFFFAOYSA-N 498.630 2.663 0 40 JFAB COc1cc(OC)cc(C(=O)N(CCC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1 12905446 QFIBMOOWGJGTTO-UHFFFAOYSA-N 466.538 2.877 0 40 JFAB Cn1c(Cc2cccs2)nnc1SCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 13117097 WVOYJJDHNNREOI-UHFFFAOYSA-N 477.637 2.983 0 40 JFAB O=C(Cn1cnc2c(cnn2-c2ccccc2)c1=O)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 13119643 DLLFJQNVPGVHGK-HXUWFJFHSA-N 457.490 2.717 0 40 JFAB COc1ccc(S(=O)(=O)Nc2cc3c(cc2N2CCCCC2)n(C)c(=O)c(=O)n3C)cc1Cl 13364382 PRGLVAABSPRWNB-UHFFFAOYSA-N 492.985 2.690 0 40 JFAB CCOC(=O)CN(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCCC1)c1ccc(OC)cc1 13508000 BWJOUHYETHPIJO-XMMPIXPASA-N 499.564 2.600 0 40 JFAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)CCc1nc(-c2ccsc2)no1 14227877 LUTAQFCOKHDFCD-MRXNPFEDSA-N 463.585 2.562 0 40 JFAB COC(=O)c1cc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc(C(=O)OC)c1 15012680 VANQCICVMMUIND-UHFFFAOYSA-N 494.953 2.953 0 40 JFAB COc1cc(CNC(=O)c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)cc(OC)c1OC 15137076 NRLPRJXVNPEZKG-UHFFFAOYSA-N 466.531 2.956 0 40 JFAB CCOC(=O)C1=C(COC(=O)c2ccccc2C(=O)N(C)Cc2ccccc2)NC(=O)N[C@H]1C 15279749 ZLFAPZYBUYQSJF-INIZCTEOSA-N 465.506 2.634 0 40 JFAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(Cl)c(N2CCCC2=O)c1 18081516 CKQCALHYWQTHKW-UHFFFAOYSA-N 493.969 2.749 0 40 JFAB Cc1ccc(N(Cc2nnc(SCC(=O)Nc3ccc(F)cc3)n2C)S(C)(=O)=O)cc1 19925911 BPUDYLGTTKGCKK-UHFFFAOYSA-N 463.560 2.960 0 40 JFAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C 20245259 QEEQXBULWXNZLN-OAHLLOKOSA-N 450.536 2.606 0 40 JFAB COC[C@H]1CCCN1[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CN(Cc1ccc(F)cc1)Cc1ccc(F)cc1 20464701 MIZYMXHQYFZHLH-PUHDZGQXSA-N 476.564 2.567 0 40 JFAB biogenic,in-vitro Cn1c(=O)c(C(=O)COC(=O)CCc2ccc(-c3ccccc3)o2)c(N)n(Cc2ccccc2)c1=O 22615565 LQECEHRZMFVBBG-UHFFFAOYSA-N 487.512 2.796 0 40 JFAB CC(C)(C)NC(=O)CN1CCCN(CC(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)CC1 22789486 OKZLIDUFUGKVFC-UHFFFAOYSA-N 458.603 2.979 0 40 JFAB CCCn1c(CCC(=O)Nc2ccc(N3CCOCC3)cc2)nc2cc(S(N)(=O)=O)ccc21 23028673 IWKRFTZGNAFCCI-UHFFFAOYSA-N 471.583 2.502 0 40 JFAB CCn1c(CN2CCN(c3ccccn3)CC2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 23955800 WYEMTZPFJJSDKT-UHFFFAOYSA-N 468.627 2.948 0 40 JFAB CNC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 27062275 GGVQHAKESABCTH-AWEZNQCLSA-N 495.985 2.756 0 40 JFAB COc1ccc(CCN(Cc2cnn(C)c2)S(=O)(=O)c2cn(C(F)F)nc2C)cc1OC 36615271 LPIKNZLXNVJHDM-UHFFFAOYSA-N 469.514 2.771 0 40 JFAB O=c1c(Cl)c(Cl)cnn1-c1ccc(S(=O)(=O)Nc2cnn(C[C@H]3CCCO3)c2)cc1 40135035 FNWMJHCNDPKSSK-CQSZACIVSA-N 470.338 2.716 0 40 JFAB COc1ccccc1[C@@H](c1nnnn1CS(=O)(=O)c1ccc(C)cc1)N1CCSCC1 57710589 JRAUGFSEMUTUGR-FQEVSTJZSA-N 459.597 2.560 0 40 JFAB CSCC[C@H](NC(=O)c1ccccc1Cl)C(=O)Nc1cccc(CS(N)(=O)=O)c1 58078643 SSSRYISZSLOIAR-KRWDZBQOSA-N 455.989 2.619 0 40 JFAB COc1ccc(NC(=O)Cn2nc3n(Cc4ccccc4)c(=O)c4ccccc4n3c2=O)cc1OC 64580742 ILVZQSRUTFBAIT-UHFFFAOYSA-N 485.500 2.515 0 40 JFAB CCc1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N3CCCC3)cc1)n2CC(=O)OC 101035341 WUJCGUYVTKWYML-VHXPQNKSSA-N 487.603 2.964 0 40 JFAB COc1cccc(-c2noc(CN(C)C(=O)CCc3cc(S(=O)(=O)N(C)C)ccc3OC)n2)c1 222610753 JFSCTJWQZQAJTO-UHFFFAOYSA-N 488.566 2.595 0 40 JFAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1ccccc1CN1CCCC1=O 223264858 WHLGVEQHOXDFSQ-QFIPXVFZSA-N 473.595 2.679 0 40 JFAB Cc1[nH]c(C)c([C@H]2[C@H](c3ccccn3)NC(=S)N2CCCO)c1I 223605493 GGDCNFKVFMYBNY-HOTGVXAUSA-N 456.353 2.986 0 40 JFAB CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O 223860541 JFNJBGNCZWFCAP-SFHVURJKSA-N 493.601 2.852 0 40 JFAB COCCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(SC)c(NC(C)=O)c1 224788924 DOKOUSKKSQUSTB-UHFFFAOYSA-N 451.570 2.934 0 40 JFAB CCCSc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)s1 225857291 ACAIHFSFYSJHQI-UHFFFAOYSA-N 463.006 2.967 0 40 JFAB C[C@H]1CCCN(c2cc(N3CCOCC3)nc(NC(=S)NCc3ccc4c(c3)OCCO4)n2)C1 226014645 VJLNDVPDNMJKOL-KRWDZBQOSA-N 484.626 2.807 0 40 JFAB CN(C)c1ncc(-c2ccc(Cl)cc2)c([C@H]2CCCN(C(=O)Cn3nc(O)ccc3=O)C2)n1 257284701 PDWUXRFWRNYIKS-INIZCTEOSA-N 468.945 2.532 0 40 JFAB COc1cccc(N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1 260717132 FKEYJQRAPAAGNT-LJQANCHMSA-N 475.611 2.712 0 40 JFAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 260953781 KECAADIXHXTHKT-MSOLQXFVSA-N 493.601 2.932 0 40 JFAB CCOC(=O)C1CCN(S(=O)(=O)c2ccc(O[C@@H](C)C(=O)NC3CCCCC3)cc2)CC1 408614140 YUTVOXSHEADCPA-KRWDZBQOSA-N 466.600 2.867 0 40 JFAB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccco3)c(=O)n2[C@H]1c1cc(OC)ccc1OC 409088939 LEPUQFPSBVWVCP-FGGAIWKESA-N 481.574 2.714 0 40 JFAB NS(=O)(=O)c1ccc2c(c1)oc(=O)n2CC(=O)N1CC=C(c2cccc3ccccc23)CC1 520151581 QPZBMZWYYPGUSI-UHFFFAOYSA-N 463.515 2.711 0 40 JFAB CN1CCN(C(=O)C[C@@]2(COc3ccc(F)cc3)CCCN(C(=O)c3ccccn3)C2)CC1 2037905439 GGPQPMPWSBSFJR-VWLOTQADSA-N 454.546 2.686 0 40 JFAB Cn1c(=O)c2c(nc(SCc3cc(=O)[nH]c4ccccc34)n2Cc2ccccc2)n(C)c1=O 930464 KDFDOANZEVPASD-UHFFFAOYSA-N 459.531 2.616 0 40 JFAB COc1cc([C@@H](c2sc3nc(C)nn3c2O)N2CCC3(CC2)OCCO3)cc(OC)c1OC 4078977 MIEVBZOYXJADIM-KRWDZBQOSA-N 476.555 2.759 0 40 JFAB O=C(CN1CC(=O)Oc2ccccc21)Nc1cccc(S(=O)(=O)Nc2ccccc2F)c1 6147748 OYROXWHGPCNZDX-UHFFFAOYSA-N 455.467 2.991 0 40 JFAB CN(Cc1ccccc1N1CCOCC1)C(=O)c1ccc(NC(=O)CSc2nncn2C)cc1 8710574 XUIGFGCWCRVXPG-UHFFFAOYSA-N 480.594 2.655 0 40 JFAB COC(=O)c1sc(NC(=O)COC(=O)C[C@H]2Sc3ccccc3NC2=O)c(C(=O)OC)c1C 8884378 LWGHUMFHEMRSBV-CYBMUJFWSA-N 492.531 2.615 0 40 JFAB Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(Oc3ccc(Br)cc3)cc2)n(C)c1=O 9127547 MPFJRKRJWLVIIC-UHFFFAOYSA-N 484.310 2.627 0 40 JFAB O=C(COc1ccccc1/C=C(/C(=O)N1CCOCC1)c1nc2ccccc2[nH]1)N1CCCC1 9219001 PROSIJNBELVWSO-LVZFUZTISA-N 460.534 2.964 0 40 JFAB Cc1nn(-c2ccccc2)c(C)c1CCC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9222819 URKHADJDKGQFHE-UHFFFAOYSA-N 472.549 2.565 0 40 JFAB COc1cc(CC(=O)N2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)cc(OC)c1OC 9253726 FXAINDQIKHJWHF-UHFFFAOYSA-N 476.595 2.911 0 40 JFAB COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)N3CC[C@H](C)[C@H]4CCCC[C@@H]43)=C2)cc1OC 9290131 JIXVCQKQWSIIOC-WDYCEAGBSA-N 461.584 2.994 0 40 JFAB CC(=O)c1ccc(NC(=O)CSc2nc(-c3ccc(F)cc3)nc3c2c(=O)n(C)c(=O)n3C)cc1 9382403 QYQOIXCOYNCZSZ-UHFFFAOYSA-N 493.520 2.767 0 40 JFAB CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)COC(=O)[C@@H](NC(=O)c1ccccc1)C(C)C 9441090 PDAQNSNZYJUYTC-GOTSBHOMSA-N 496.560 2.551 0 40 JFAB COC(=O)c1ccc(COC(=O)CNS(=O)(=O)c2c(F)cc(F)cc2Br)cc1 9464067 WMUSJMKAHHQJRA-UHFFFAOYSA-N 478.267 2.536 0 40 JFAB CCN(Cc1ccc2c(c1)OCO2)C(=O)CSc1ccc(S(=O)(=O)N2CCCC2)cn1 9470724 ZEHJWJIXZVBBJL-UHFFFAOYSA-N 463.581 2.736 0 40 JFAB C[C@@H](Sc1nnc(COc2ccccc2Cl)n1C1CC1)C(=O)N[C@@H]1CCS(=O)(=O)C1 9606606 ASXWFZZAKWLUFX-CHWSQXEVSA-N 471.004 2.629 0 40 JFAB O=C(NC[C@H]1COc2ccccc2O1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl 9641264 VHCZTLDTGDBNNM-ZDUSSCGKSA-N 487.361 2.584 0 40 JFAB O=C(CCc1nc2ccccc2c(=O)[nH]1)NCCN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O 9671750 XJRFBDNVOGXHED-AQTBWJFISA-N 466.494 2.848 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)CCc2c(C)noc2C)c1 9671975 GJVQAWDICKDLLX-UHFFFAOYSA-N 477.631 2.645 0 40 JFAB COc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3CC(=O)Nc3cccc(Cl)c3C)C2=O)cc1OC 9675670 JVPPGWUBATXGCO-MOPGFXCFSA-N 457.874 2.598 0 40 JFAB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)CSc2ncnc3sc(C)c(C)c23)CC1 9799199 CJNXTCYKIUYPQW-UHFFFAOYSA-N 481.625 2.538 0 40 JFAB CN(C)S(=O)(=O)c1cccc(C(=O)NCC(=O)Nc2ccc(-c3cn4ccsc4n3)cc2)c1 9835050 ROPFPJWWSQWHTC-UHFFFAOYSA-N 483.575 2.682 0 40 JFAB COc1ccc(C(=O)N2CCN(c3ncnc4c3nnn4-c3ccc(Cl)cc3)CC2)cc1OC 9849614 GTESOVZAKHFZAH-UHFFFAOYSA-N 479.928 2.844 0 40 JFAB O=C(Cc1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1)NCCc1ccc(Cl)cc1 9860503 BXLMPPOEFORHJT-RTBURBONSA-N 464.012 2.922 0 40 JFAB O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1)c1ccccc1 9872611 RSTOUJGOKNRRFU-QHCPKHFHSA-N 495.576 2.700 0 40 JFAB C[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)N(C)CC(=O)Nc1ccccc1Cl 9913077 CIZGWDCXAMOAQZ-ZDUSSCGKSA-N 466.321 2.752 0 40 JFAB O=C(c1ccc(Cl)cc1)N1CCC[C@H](C(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)C1 12794787 POJQUULIHIDLIJ-WMZHIEFXSA-N 497.979 2.703 0 40 JFAB CCc1cccc2c1NC(=O)[C@]21N[C@@H](CCSC)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 15959284 OZPDLDAFYHUBIS-LMMUWCHVSA-N 463.603 2.965 0 40 JFAB biogenic C[C@H]1CCc2c(sc(NC(=O)COc3ccccc3)c2C(=O)N[C@@H]2CCS(=O)(=O)C2)C1 16741893 LQJMDJMLVBCXSU-LSDHHAIUSA-N 462.593 2.807 0 40 JFAB O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21)Nc1ccc(C(F)(F)F)cc1 17170285 HKBVUNMCQZTUBA-UHFFFAOYSA-N 498.417 2.993 0 40 JFAB CN(C)N1C2=C(C[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]31)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]1CC2 18057624 NFCKRYWZLMFVMG-SQMBMXPBSA-N 470.529 2.581 0 40 JFAB COC(=O)c1ccccc1NC(=O)COc1ccc(Cl)cc1S(=O)(=O)N1CCCC1 19935366 NPMCLXDBRAVCPD-UHFFFAOYSA-N 452.916 2.929 0 40 JFAB Cc1cc(C)n(-c2cc(N3CCN(S(=O)(=O)c4ccc(OC(F)(F)F)cc4)CC3)nc(C)n2)n1 23144469 UAZOCDHBRMVWGF-UHFFFAOYSA-N 496.515 2.997 0 40 JFAB Cn1ccnc1SCC(=O)Nc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 23909091 XVKAYLHZIWBOHD-UHFFFAOYSA-N 493.589 2.838 0 40 JFAB O=C(Nc1ccccc1C(=O)N1CCOCC1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 27976968 HZANPMXKAYMGNB-QGZVFWFLSA-N 491.997 2.852 0 40 JFAB C[C@H](OC(=O)c1ccccc1SC[C@@]1(C)NC(=O)NC1=O)C(=O)N(C)Cc1cccc(F)c1 28802997 LZEAUEORDXJXHZ-LFVRLGFBSA-N 473.526 2.720 0 40 JFAB CCOC(=O)C1=C(CSc2nnnn2Cc2cccs2)NC(=O)N[C@H]1c1ccccc1 32797416 KRLRMNVBVHZOLI-KRWDZBQOSA-N 456.553 2.746 0 40 JFAB COc1ccc(C2=NO[C@@H]3[C@H]4C[C@H]([C@@H]5C(=O)N(c6ccc(OC(C)=O)cc6)C(=O)[C@H]54)[C@@H]23)c(OC)c1 33821778 RNAGIWXKFVEFRF-LJRZUCCGSA-N 476.485 2.804 0 40 JFAB CC[C@H](c1nnnn1C[C@H]1CCCO1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@@H]1CCCO1 33937150 BMSVTIBRIMWQGY-QKNQBKEWSA-N 496.568 2.555 0 40 JFAB Cc1ccc(-c2cc(NC(=O)CN3CCN(S(=O)(=O)Cc4ccccc4)CC3)on2)cc1 34886341 MKQZVVNSLAZJPV-UHFFFAOYSA-N 454.552 2.736 0 40 JFAB COc1c2c(cc3c1[C@@H](c1c(O)[nH]c(=O)n([C@H](C)CCc4ccccc4)c1=O)N(C)CC3)OCO2 35877392 QFNGFUUGROOADX-VFNWGFHPSA-N 479.533 2.751 0 40 JFAB biogenic CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)N[C@H]2CCCN(CC(=O)NC(=O)Nc3ccccc3)C2)C1 40149634 YAGGVWOMDFNCTR-QUCCMNQESA-N 487.601 2.562 0 40 JFAB COc1cccc(-n2ccn3c(SCC(=O)NCc4ccc(Cl)cc4)nnc3c2=O)c1 46047581 CJUQZZWQDBCQJA-UHFFFAOYSA-N 455.927 2.951 0 40 JFAB CC1CCN([C@H](C)CNC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)CC1 58162439 MXHXQANVSZAUNI-OAHLLOKOSA-N 453.513 2.596 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC(C(=O)N[C@@H](C)C(C)C)CC3)CC2)cc1 58440635 ABLLWSRYKGECRM-IBGZPJMESA-N 463.644 2.795 0 40 JFAB COc1ccc(NC(=O)Cn2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)c3sccc32)cc1OC 67207211 OSEYDRILHSQFNL-UHFFFAOYSA-N 495.513 2.658 0 40 JFAB Cn1c(=O)n(C)c2cc([C@H]3SCC(=O)Nc4c3c(O)nn4[C@@H]3CCOC(C)(C)C3)ccc21 96117854 PXJAFPWXAMQDIR-FZKQIMNGSA-N 457.556 2.684 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O 222960544 APSSXARBCIXVMX-JOCHJYFZSA-N 475.611 2.795 0 40 JFAB COc1ccc2c(c1)CCC[C@H]2NC(=O)CCc1cc(S(=O)(=O)N2CCOCC2)ccc1OC 223072068 ABVRMBCJUYZAEL-HSZRJFAPSA-N 488.606 2.851 0 40 JFAB C[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O 223113539 NHFYCVQRUQXBLI-GOSISDBHSA-N 477.602 2.966 0 40 JFAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1cc(OC)c(OC)cc1C(=O)OC 223338824 ITNCDOPGLOREMB-SFHVURJKSA-N 480.539 2.682 0 40 JFAB COc1ccccc1OCCNC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 223995600 OYWATKVOXYKBSO-HSZRJFAPSA-N 468.531 2.847 0 40 JFAB Cc1ccc(C)c(N(CCCC(=O)NCc2ccc(CN3CCOCC3)cc2)S(C)(=O)=O)c1 224563719 JFZUEINMSIUIAL-UHFFFAOYSA-N 473.639 2.998 0 40 JFAB COc1cc(CNC(=O)[C@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)ccc1OC(C)C 225523136 MLEHYQURZSNFAJ-INIZCTEOSA-N 450.557 2.962 0 40 JFAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ncn[nH]2)Cc2ccccc2Cl)cc1 226030764 YDSFXJFJDLSQND-UHFFFAOYSA-N 480.015 2.866 0 40 JFAB CC(C)(C)OC[C@@H](O)CN1CCN(CCNC(=O)C2c3ccccc3Oc3ccccc32)CC1 252497987 QTEDHRBAFBDKOD-FQEVSTJZSA-N 467.610 2.834 0 40 JFAB CCOC(=O)Cn1nnnc1[C@H](C(C)C)N(Cc1cc2cc(OC)ccc2nc1O)C[C@H]1CCCO1 253500372 ICVLWVLRTVCBHR-OFNKIYASSA-N 498.584 2.877 0 40 JFAB Cc1cc2cc(CN(CCO)[C@H](c3nnnn3C[C@H]3CCCO3)C(C)C)c(O)nc2cc1C 253500549 VUQFJRBEGQZEJL-IRLDBZIGSA-N 454.575 2.914 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1)N1CCCC1 408586878 CRZQESAJNJSXRP-UHFFFAOYSA-N 472.567 2.550 0 40 JFAB CCN1CCN(C(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(Cl)cc2)CC1 409390107 SFUWUBPGRYRWPZ-UHFFFAOYSA-N 453.967 2.834 0 40 JFAB CCOc1ccccc1C(=O)N1CCC2(CCCCOC[C@H](C)NC(=O)[C@H](C)NC2=O)CC1 643565021 QSSZHCQSOHTMEA-OALUTQOASA-N 459.587 2.518 0 40 JFAB CS(=O)(=O)NCC(=O)N1CCC2(CCCCc3ccccc3OCCN(CC3CC3)C2)CC1 643570192 QEXQXXYKIOIXAG-UHFFFAOYSA-N 477.671 2.662 0 40 JFAB CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CCc1cccc(C2CCNCC2)n1)C(=O)O 2037880023 LSEHZSVUIZYHHL-VXKWHMMOSA-N 460.619 2.628 0 40 JFAB Cc1ccc2c(c1)OCCCNC(=O)C1(CCCCNC2=O)CCN(C(=O)c2cncnc2C)CC1 2037883916 HMGDROQOZSSMSA-UHFFFAOYSA-N 493.608 2.815 0 40 JFAB COc1cccc(CN(C[C@@H]2CCCO2)S(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1 933644 LOKRFUAQQQXPNV-NRFANRHFSA-N 494.635 2.850 0 40 JFAB Cc1sc2nc(CN3CCOCC3)nc(NS(=O)(=O)c3ccc4c(c3)OCCO4)c2c1C 2659773 ROBXXNXRKACQHQ-UHFFFAOYSA-N 476.580 2.712 0 40 JFAB CC(=O)NCCCC(=O)N[C@H](CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 6073687 UNWBRHLBDSJYKJ-JOCHJYFZSA-N 454.523 2.655 0 40 JFAB biogenic CN(C)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)NCc1ccccc1 6198570 XJRAHZJFCHAHJK-UHFFFAOYSA-N 452.580 2.738 0 40 JFAB CCOC(=O)C1=C(CSc2nnc(-c3ccc(F)cc3)n2C[C@H]2CCCO2)NC(=O)N[C@H]1C 8748834 FEHYFGCUGZVMBW-XJKSGUPXSA-N 475.546 2.874 0 40 JFAB C[C@H](c1ccc(S(N)(=O)=O)cc1)N(CC(=O)Nc1ccccc1)CC(=O)Nc1ccccc1 8825998 DNPMKDAJRRSAKK-GOSISDBHSA-N 466.563 2.974 0 40 JFAB COCCN(C(=O)c1ccccc1Oc1ccccc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 9125444 RAXNIUCCDILAJX-UHFFFAOYSA-N 452.511 2.860 0 40 JFAB CCCCn1c(N)c(N(CCC(C)C)C(=O)CSc2nnc(-c3ccccc3)n2C)c(=O)[nH]c1=O 9129135 HRRIUZBJKIBRNW-UHFFFAOYSA-N 499.641 2.886 0 40 JFAB COc1ccc(CCC(=O)N[C@@]2(C(F)(F)F)N=C(O)N(Cc3cc(OC)cc(OC)c3)C2=O)cc1 9192420 MBODPJQDCFASCQ-JOCHJYFZSA-N 495.454 2.976 0 40 JFAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)[C@H](C)N1C(=O)c2ccccc2C1=O 9403017 XPEDBLZJUQHRQI-INIZCTEOSA-N 467.522 2.944 0 40 JFAB COc1cccc([C@@]2(C)NC(=O)N(NC(=O)Cc3ccc(OCc4c(C)noc4C)cc3)C2=O)c1 9497588 JUAYPJAICVLZPF-RUZDIDTESA-N 478.505 2.920 0 40 JFAB COC(=O)c1ccc(CNC(=O)CN2C(=O)N[C@@](Cc3ccccc3)(c3ccccc3)C2=O)cc1 9592768 NMTOKHXMSRCYSW-MHZLTWQESA-N 471.513 2.779 0 40 JFAB O=C(Cc1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1)NCCc1ccc(Cl)cc1 9860501 BXLMPPOEFORHJT-MOPGFXCFSA-N 464.012 2.922 0 40 JFAB O=C(CSc1nc2sc3c(c2c(=O)n1Cc1ccco1)CCC3)NCCCN1CCCC1=O 9955608 WKNCRRLMAPQYBJ-UHFFFAOYSA-N 486.619 2.809 0 40 JFAB C[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)C1=O 9956766 WSZNBDIYEBZWAG-NRFANRHFSA-N 460.943 2.785 0 40 JFAB Cc1ccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)NCc2ccccn2)cc1 9973714 FSQXFFWZISBWEX-FGZHOGPDSA-N 476.485 2.850 0 40 JFAB O=C([C@@H]1CCCN1S(=O)(=O)c1cccs1)N1CCN(c2nc3ccc(F)cc3s2)CC1 10187097 TWDZEYQAFVKTKP-INIZCTEOSA-N 480.612 2.999 0 40 JFAB COc1cccc2cc(/C=C/C(=O)OCC(=O)N3c4ccc(S(N)(=O)=O)cc4C[C@H]3C)oc12 11581198 SJWZSVBBNHFNQX-VIIAAUOXSA-N 470.503 2.623 0 40 JFAB CCn1c(CN2CCCCCC2=O)nnc1SCC(=O)N1CCN(c2ccccc2OC)CC1 12128958 FOHSDBMKGRSHIL-UHFFFAOYSA-N 486.642 2.650 0 40 JFAB O=C(CSc1nnnn1-c1ccccc1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl 12548716 PGQNUNDVWUUJEC-UHFFFAOYSA-N 478.987 2.831 0 40 JFAB O=C(O)c1cnc(SCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1-c1ccccc1 12604355 CPGYXSPZBGCZLK-UHFFFAOYSA-N 489.575 2.763 0 40 JFAB O=S(=O)(c1ccc(Cl)c(NC(=S)NNc2nc3ccccc3o2)c1)N1CCOCC1 12624024 XTNAOFBGHCXXJB-UHFFFAOYSA-N 467.960 2.816 0 40 JFAB Nc1c(N(Cc2ccco2)C(=O)c2ccc(Br)o2)c(=O)[nH]c(=O)n1Cc1ccccc1 12772449 BXOFFVTVWLIFJH-UHFFFAOYSA-N 485.294 2.963 0 40 JFAB CC[C@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)N(C)CC(=O)Nc2ccc(F)cc2)C1=O 12773070 TYNFXNNDXCCKRG-JOCHJYFZSA-N 460.893 2.733 0 40 JFAB CC(C)[C@H](NC(=O)CN1C(=O)C(=O)N(Cc2ccccc2)C1=O)c1ccc2c(c1)OCCCO2 12787018 DIZFHRVKYHJZRT-QFIPXVFZSA-N 465.506 2.652 0 40 JFAB NC(=O)c1ccsc1NC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 12806305 NMELPGKSCLIZKO-UHFFFAOYSA-N 461.487 2.905 0 40 JFAB COc1ccc(C(=O)N[C@H](CN2CCOCC2)c2ccc(C)cc2)cc1S(=O)(=O)N1CCCC1 12907353 VLPXUFYFUPNKPL-JOCHJYFZSA-N 487.622 2.591 0 40 JFAB C[C@@H]1CN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NS(=O)(=O)c2ccc(Cl)cc2)CCO1 13017806 JOJCBVQCCDZZIN-QVKFZJNVSA-N 461.971 2.958 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc(OCC(F)(F)F)nc3)CC2)c1 14276913 RJUJLBCTBZWKKM-UHFFFAOYSA-N 457.474 2.786 0 40 JFAB Cc1ccc(NC(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)cc1S(=O)(=O)N1CCCCC1 14359206 LPRIENGLNXHYIU-UHFFFAOYSA-N 476.599 2.609 0 40 JFAB Cc1cc(Cl)cc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@@H]2CCCN21 15957547 PCMJCICWFLOSKM-UNKHORCTSA-N 465.893 2.808 0 40 JFAB biogenic COC(=O)[C@]1(CCSC)N[C@H](c2ccc(O)c(OC)c2)[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]21 20150663 NXIQXVHLXVZLII-FBROZUCGSA-N 484.574 2.824 0 40 JFAB COC(=O)[C@@]1(CCSC)N[C@@H](c2cccs2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21 20150768 CXLBCXITWVXHHO-KGYLXKDPSA-N 488.587 2.634 0 40 JFAB COc1ccc(OC)c2[nH]c(C(=O)N[C@@H](C)C(=O)N3CCN(Cc4ccccc4)CC3)cc12 20713927 QZRKCVPLJHJRGJ-KRWDZBQOSA-N 450.539 2.648 0 40 JFAB CCOC(=O)c1cc(NC(=O)c2ccc(CS(=O)(=O)N3CCOCC3)cc2)ccc1Cl 22518517 BXCLUSWPCAYUCJ-UHFFFAOYSA-N 466.943 2.931 0 40 JFAB Cc1nc(C(F)(F)F)ccc1C(=O)N1CCC(C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1 24626509 GHZCDCQLRHSWFO-UHFFFAOYSA-N 470.473 2.547 0 40 JFAB CCc1ccc(N(CC(=O)N2CCN(CC)CC2)S(=O)(=O)c2cc(C)ccc2OC)cc1 25767221 ZNMQYXSNIXGJSU-UHFFFAOYSA-N 459.612 2.925 0 40 JFAB COc1ccc(CC(=O)N(C)Cc2ccc(OC(F)F)cc2)cc1S(=O)(=O)N1CCOCC1 27606055 YJQQNJQNKNYTHT-UHFFFAOYSA-N 484.521 2.519 0 40 JFAB COc1ccc(CN(C(=O)c2nc(SC)ncc2Br)[C@@H]2CCS(=O)(=O)C2)cc1 27742569 VDANKUJSAURDGR-CYBMUJFWSA-N 486.413 2.799 0 40 JFAB CC[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)C1=O 31635300 CKOUVDBWRILJCS-QFIPXVFZSA-N 458.515 2.661 0 40 JFAB Cc1ccc2nc(C)c(C(=O)O[C@H](C)C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)cc2c1 32854520 SRTBSDLKCGNWSX-LJQANCHMSA-N 481.574 2.930 0 40 JFAB CC(C)[C@@H](NC(=O)CSc1nc2cc(S(N)(=O)=O)ccc2n1C)c1ccc(F)cc1 32858296 QVYXQVOSJCBROH-LJQANCHMSA-N 450.561 2.965 0 40 JFAB CCc1ccc(C(=O)Nc2ccccc2-c2noc(C)n2)cc1S(=O)(=O)N1CCOCC1 32925889 LYEBVYVQSJFHPC-UHFFFAOYSA-N 456.524 2.881 0 40 JFAB CCNC(=O)[C@H]1CCCN(c2nc3ncn(CC(=O)Nc4c(C)cc(C)cc4C)c(=O)c3s2)C1 33141244 QHQTWKJJDMBPAB-KRWDZBQOSA-N 482.610 2.769 0 40 JFAB COc1ccc([C@H](CNC(=O)c2c[nH]nc2-c2ccc3c(c2)OCCO3)N2CCOCC2)cc1 40047589 IXCSVXGEOQCIFQ-NRFANRHFSA-N 464.522 2.660 0 40 JFAB O[C@H](COCCOC12CC3CC(CC(C3)C1)C2)CN1CCN(Cc2cccc3c2OCO3)CC1 41689931 WYQUUWBQVLNDHZ-LWSGHJBASA-N 472.626 2.896 0 40 JFAB CCOC(=O)C1=C(CN2CCc3ccccc3C2)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1OC 67286458 UCPZMADQBIELCS-QFIPXVFZSA-N 481.549 2.942 0 40 JFAB CCOc1ccc(-c2noc(CN3N=N[C@H]4C(=O)N(c5ccc(OC)cc5)C(=O)[C@@H]43)n2)cc1OC 101275139 JNTXIFAMFZJZFZ-WOJBJXKFSA-N 478.465 2.646 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O 222604458 ROXOAXOXSXFDDI-HNNXBMFYSA-N 469.966 2.717 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 222917170 APRXEXJIOBQHTN-KRWDZBQOSA-N 481.018 2.506 0 40 JFAB COc1ccc(-c2noc(CN(C)C(=O)[C@@H](C)N(c3ccc(F)c(F)c3)S(C)(=O)=O)n2)cc1 223912539 BDQMLERJFNDXPE-CYBMUJFWSA-N 480.493 2.837 0 40 JFAB CN(C)S(=O)(=O)N(CC(=O)NCCOc1ccc(C(C)(C)C)cc1)c1ccc(F)cc1 224190633 ATNHKQIOXJUNMC-UHFFFAOYSA-N 451.564 2.931 0 40 JFAB Cc1ccc(N(CC(=O)NCc2cccc(CN3CCOCC3)c2)S(C)(=O)=O)cc1Cl 224715386 LYKVOZDKPGFYKC-UHFFFAOYSA-N 466.003 2.563 0 40 JFAB Cc1ccccc1CN(C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C)[C@@H](C)C(=O)NC(C)C 225489526 JKFGZIUNDQWZFJ-IBGZPJMESA-N 492.617 2.689 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 225490086 DQTJJQNEXUWVCJ-MRXNPFEDSA-N 496.427 2.541 0 40 JFAB O=C1CCCN1CCOc1cccc(C(=O)N2CCOC[C@H](Cc3cccc4[nH]ncc34)C2)c1 257254010 KBFMLVFDDRHDKG-LJQANCHMSA-N 462.550 2.895 0 40 JFAB CCn1nc(C(=O)N2CC[C@H](Oc3ccc(Cl)cc3)[C@@H](CC(=O)N3CCN(C)CC3)C2)cc1C 257301416 RYJHPHAPIUNDKJ-CVDCTZTESA-N 488.032 2.939 0 40 JFAB COc1ccc(OC)c([C@@H](C)NC(=O)[C@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c1 260740956 BYVSMDYKPXCWSG-CABCVRRESA-N 464.540 2.507 0 40 JFAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O 260884698 JJDKSABAFRKRDK-MOPGFXCFSA-N 475.611 2.793 0 40 JFAB O=C(O)CN1C(=O)N/C(=C/c2ccc(OCc3ccccc3)c(I)c2)C1=O 408592590 MTKNGEWUPUCLDR-OQLLNIDSSA-N 478.242 2.848 0 40 JFAB CC(=O)Nc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2ccc(Br)cc2)cc1 408644910 IVJOVGAASHBBKI-UHFFFAOYSA-N 483.340 2.753 0 40 JFAB CCOC(=O)C1CCN(C(=O)c2ccc(OC)c(S(=O)(=O)NCCc3ccccc3)c2)CC1 408713534 GTKQSOWWKGIGPD-UHFFFAOYSA-N 474.579 2.632 0 40 JFAB O=C(COC(=O)c1cccc(N2C(=O)C=CC2=O)c1)Nc1ccc(I)cc1 409224132 KTXGHBZLIKPTAB-UHFFFAOYSA-N 476.226 2.516 0 40 JFAB COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(Br)c(O)c(OC)c2)C1=O 409249796 LMIDSXCIXLPQFY-RIYZIHGNSA-N 476.283 2.703 0 40 JFAB COc1cc2c(cc1OC)CC(=O)N(CCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)C=C2 524735437 CEMGXBZOSDTATH-UHFFFAOYSA-N 459.543 2.529 0 40 JFAB COc1cc(CN(C)C[C@H](O)Cn2ccc3ccccc32)ccc1OCCN1CCOCC1 585271019 DCLMKUMXRVPFLB-QHCPKHFHSA-N 453.583 2.854 0 40 JFAB CC(=O)N1CCN(Cc2ccc(OCc3nccn3C)cc2)C[C@@](O)(COc2ccc(C)cc2)C1 585272926 KROCFDXVQYAXFA-MHZLTWQESA-N 478.593 2.782 0 40 JFAB CNS(=O)(=O)c1ccc(S(=O)(=O)NC)n1-c1c(Cl)cc(C(F)(F)F)cc1Cl 601115408 LNAGYAIHOGXFFG-UHFFFAOYSA-N 466.290 2.619 0 40 JFAB CN1C[C@H](O)C(C)(C)COCCC[C@H]2CN(Cc3ccc(S(C)(=O)=O)cc3)CC[C@H]2CC1=O 1534613718 WXXBYIQSNSKQLU-FUDKSRODSA-N 480.671 2.574 0 40 JFAB Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(C(=O)NCc1ccc([C@@]3(C)NC(=O)NC3=O)cc1)O2 1542725788 CWIWLUXQDUNGIK-LOSJGSFVSA-N 451.523 2.772 0 40 JFAB Cc1cc(C(=O)N2CC3(C2)[C@@H](C(=O)N2CCOCC2)c2ccccc2C(=O)N3C(C)C)c(C)o1 1549174410 FMBAYLCBAKNVET-JOCHJYFZSA-N 465.550 2.598 0 40 JFAB CCN1CCN(C(=O)Cc2ccc(NC(=O)c3cc4c(cc3Cl)NC(=O)CO4)cc2)CC1 1566201815 SHAFPKSRHGTARJ-UHFFFAOYSA-N 456.930 2.630 0 40 JFAB COC(=O)C1=C(N)Oc2cc(C)n(Cc3ccc4c(c3)OCO4)c(=O)c2[C@@H]1c1cccc(OC)c1 2137720 ZCVHNWZVIVWCHI-NRFANRHFSA-N 476.485 2.810 0 40 JFAB biogenic CCCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCN(C)C3)cc1 3006936 IRHXRNBVRZCRHB-UHFFFAOYSA-N 478.640 2.898 0 40 JFAB O=C(COC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1O)Nc1ccccc1Br 3310652 IIGBWPVTLAYJAQ-UHFFFAOYSA-N 483.340 2.735 0 40 JFAB CCOC(=O)c1c(NC(=O)CSc2n[nH]c(N)n2)sc(C(=O)Nc2ccccc2)c1C 3329240 HTAKKZWDWAHGJG-UHFFFAOYSA-N 460.541 2.917 0 40 JFAB Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1C 3504164 QAEOQKASBZNQTQ-UHFFFAOYSA-N 481.574 2.916 0 40 JFAB O=C(Cn1c(SCC(=O)NC2CCCC2)nnc1-c1ccncc1)Nc1ccc2c(c1)OCO2 4354098 WWKLRPVJFDHZRA-UHFFFAOYSA-N 480.550 2.858 0 40 JFAB CC[C@H](C(=O)NC(C)(C)C)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccc2c(c1)OCCO2 6632180 PYYTZMIGDLJJCZ-LJQANCHMSA-N 496.543 2.977 0 40 JFAB CS(=O)(=O)Nc1ccccc1C(=O)OCC(=O)N1c2ccccc2NC(=O)C12CCCC2 8720255 ZVBVMOXPBIBPPW-UHFFFAOYSA-N 457.508 2.513 0 40 JFAB COc1cc(-n2c(O)nc(O)c([C@H]3c4[nH]c5ccccc5c4CCN3C)c2=O)cc(OC)c1OC 9087078 ANXMXERLDRHIIE-NRFANRHFSA-N 478.505 2.728 0 40 JFAB biogenic COCCn1c(C)cc(C(=O)COC(=O)[C@@]23CCC(=O)N2c2ccccc2C(=O)N3C2CC2)c1C 9683417 CSNBBJWIOWZBJO-AREMUKBSSA-N 479.533 2.619 0 40 JFAB CCN1CCN(c2ccc(NC(=O)c3ccc(OC)c(S(=O)(=O)N4CCCC4)c3)cc2)CC1 9716980 GYQGAGKDQAHAOT-UHFFFAOYSA-N 472.611 2.874 0 40 JFAB Cc1ccc(C)c(S(=O)(=O)N2CCC[C@@H]2CNC(=O)C(=O)NCCc2ccc(Cl)cc2)c1 9807185 PMEVGZUUDRIMIG-HXUWFJFHSA-N 478.014 2.585 0 40 JFAB C[C@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)N(C2CCCC2)[C@@H]2CCS(=O)(=O)C2)C1=O 9876795 RCBGZZITWMKICP-KBMIEXCESA-N 483.590 2.565 0 40 JFAB Cc1cc(S(=O)(=O)N2CCC(NS(=O)(=O)c3cccs3)CC2)ccc1Br 10680326 YCOZSRRWIPGSDS-UHFFFAOYSA-N 479.443 2.951 0 40 JFAB Cc1cc(-n2c(C)cc(C(=O)COC(=O)CN3C(=O)N[C@]4(CCCC[C@@H]4C)C3=O)c2C)no1 10758398 XXPKBJWYTPMIMG-NPMABZOXSA-N 456.499 2.617 0 40 JFAB O=C(CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)NC1CCCCC1 12390901 VIIDWJITZKOKSH-INIZCTEOSA-N 456.008 2.696 0 40 JFAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)CN2CCCC2=O)ccc1N1CCCC1 12541767 NGAUBSUYCVROFQ-UHFFFAOYSA-N 472.567 2.657 0 40 JFAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3cccc(C(=O)NC4CC4)c3)cc2)C[C@@H](C)O1 12681890 OLMFDJFWSMZJKS-IYBDPMFKSA-N 457.552 2.629 0 40 JFAB CCCCn1c(N)c(N(CC(C)C)C(=O)c2ccc(OC[C@@H]3CCCO3)cc2)c(=O)[nH]c1=O 12914602 BEYSVAUAAJHAFJ-IBGZPJMESA-N 458.559 2.780 0 40 JFAB CC(C)CN(C(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1N)[C@@H]1CCS(=O)(=O)C1 13069858 LTAFMIYIXSFJGS-GOSISDBHSA-N 479.672 2.720 0 40 JFAB Cc1cc(C)c(S(=O)(=O)N2CCN(Cn3nc4nc(C)cc(C)n4c3=S)CC2)c(C)c1 13073617 LIFQUNYJTWSEBR-UHFFFAOYSA-N 460.629 2.766 0 40 JFAB COc1cc(C(=O)OCC(=O)N2C[C@H](C)O[C@H](C)C2)ccc1OCC(=O)Nc1ccc(F)cc1 13074883 LAHUPHOZXAITSN-IYBDPMFKSA-N 474.485 2.644 0 40 JFAB COCCNC(=O)[C@@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)cc1 13509276 AQAOXYYFWWFNCK-XMMPIXPASA-N 458.522 2.672 0 40 JFAB CCOC(=O)CC(=O)N1CCC(c2nc(=O)c3nnn(Cc4c(Cl)cccc4Cl)c3[nH]2)CC1 13565526 IGCJDLOXMSQGFD-UHFFFAOYSA-N 493.351 2.529 0 40 JFAB Cc1nc2sccc2c(=O)n1NC(=O)c1cccc(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)c1 18231664 CCMBBJCLWKTNDN-ZIAGYGMSSA-N 460.581 2.817 0 40 JFAB CC(C)C[C@@H](NC(=O)[C@H](NC(=O)OCc1ccccc1)[C@@H](C)O)C(=O)OCc1ccccc1 19892112 ISPBPVLFJJIJBT-STZQEDGTSA-N 456.539 2.937 0 40 JFAB CC(C)c1ccc(N(CC(=O)NCCCN2CCOCC2)S(=O)(=O)c2ccccc2)cc1 21841946 SYKGHAOCIUJMRP-UHFFFAOYSA-N 459.612 2.844 0 40 JFAB CCOC(=O)N1CCN(C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2c(C)cc(C)cc2C)CC1 22246557 PSPYMGCFJLACKI-QFIPXVFZSA-N 487.622 2.802 0 40 JFAB COc1cccc([C@@H](c2sc3nc(C)nn3c2O)N2CCN(C(=O)c3ccco3)CC2)c1 23157935 SZSHZEAYBDBMKG-SFHVURJKSA-N 453.524 2.954 0 40 JFAB O=C(C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)N1CCN(Cc2cccc(Cl)c2)CC1 23956580 DBNOIDBYFFPKOX-UHFFFAOYSA-N 487.025 2.845 0 40 JFAB O=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCN(c2ccncc2)CC1 24086297 YJQIFQUYRQWOJY-UHFFFAOYSA-N 456.612 2.928 0 40 JFAB COc1cccc(NC(=O)CN2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)c1 25412850 YNNBMDLKPSMROG-UHFFFAOYSA-N 458.367 2.947 0 40 JFAB CC1=C[C@@H](CNS(=O)(=O)c2ccccc2)[C@H](C(C)C)C[C@H]1CC(=O)NCCN1CCOCC1 30879933 NLWPNVZRCUPTNL-FIXSFTCYSA-N 477.671 2.658 0 40 JFAB biogenic,in-vitro COc1ccccc1CN1C[C@H](C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)CC1=O 32073579 ASSJOGLGMNWGDQ-CQSZACIVSA-N 459.549 2.696 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc(CNC(=O)/C=C/C(=O)N2CCCc3ccccc32)cc1 32748152 GVDDXYODPBWKJR-FOCLMDBBSA-N 455.580 2.869 0 40 JFAB Cc1nc2c(cnn2C(C)C)cc1C(=O)OCc1cccc(S(=O)(=O)N2CCOCC2)c1 32847848 PXVQSIHZRBSNBN-UHFFFAOYSA-N 458.540 2.699 0 40 JFAB Cn1c(SCC(=O)NCCN2C(=O)S/C(=C/c3cccnc3)C2=O)nnc1-c1ccccc1 33646506 FSYZGZTUXWKTQO-SFQUDFHCSA-N 480.575 2.822 0 40 JFAB O=C(Cn1c(=O)n(-c2ccccc2)c(=O)c2sccc21)N1CCN(c2ccc(F)cc2)CC1 57428878 LOQCRJAZKPROML-UHFFFAOYSA-N 464.522 2.702 0 40 JFAB COCCN1CCN(c2ccc(NCc3cc4cc(OC)c(OC)cc4[nH]c3=O)cc2)CC1 57718188 AUCHOQIMRQXZQW-UHFFFAOYSA-N 452.555 2.926 0 40 JFAB CC1(C)O[C@H]2[C@H](O1)[C@@H](COC(=O)c1ccccc1)O[C@H]2n1ccc(NC(=O)c2ccccc2)nc1=O 96220834 TZLDOHYHINLXCG-WRHDZBKDSA-N 491.500 2.770 0 40 JFAB biogenic O=C1NC(=S)N=C(O)C1=C1C=C(c2ccccc2)N(CCN2CCOCC2)[C@@H]2CCCC[C@@H]12 96346844 QXGPZMFKSMMFLJ-AZUAARDMSA-N 466.607 2.902 0 40 JFAB C[C@H]1C(=O)C[C@@H](c2ccco2)N2C(=O)[C@@H]3[C@H](C(=O)NCCc4c[nH]c5ccccc45)[C@@H]4C=C[C@@]3(O4)[C@H]12 100785702 NQFKVZDAVZCBDX-ZBSWKEADSA-N 485.540 2.920 0 40 JFAB Cc1cccc(NS(=O)(=O)c2ccc(OCC(=O)NCCSc3nc(C)n[nH]3)cc2)c1 222690697 AOVRNQVCPCYLDB-UHFFFAOYSA-N 461.569 2.510 0 40 JFAB C[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 223126329 BDHGOLCTRLOMNI-SFHVURJKSA-N 485.606 2.596 0 40 JFAB O=C(NCc1cccc(CN2CCOCC2)c1)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 224737666 NNRFLRLPVPHKRL-AREMUKBSSA-N 499.677 2.810 0 40 JFAB CN(C)S(=O)(=O)N(CC(=O)NCc1ccccc1CN1CCCCC1)c1ccc(F)cc1 224829168 VWPURCXEFZKGDW-UHFFFAOYSA-N 462.591 2.741 0 40 JFAB CCOc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O 225461056 KUSUEJFEHOTSEY-IBGZPJMESA-N 475.611 2.793 0 40 JFAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)NCc1nc(-c2ccccc2C)no1 225627803 QGEBTDXKYXCZDE-UHFFFAOYSA-N 458.540 2.553 0 40 JFAB O=C1NCC2(C/C=C/CCOc3ccccc31)CCN(C(=O)CCCN1C(=O)CCC1=O)CC2 257249997 JKODJAXSUQZLOC-DAFODLJHSA-N 467.566 2.683 0 40 JFAB COCCC(=O)N1CCC(COc2ccc(Cl)cc2)(CC(=O)N2CCN(C)CC2)CC1 257284715 PDYHPATXRWHSJQ-UHFFFAOYSA-N 451.995 2.528 0 40 JFAB CCOc1ccc(N(CCCC(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)cc1 260932827 NCNDTRMQOOENSN-QGZVFWFLSA-N 482.624 2.912 0 40 JFAB CNc1cc(N2CCC[C@](O)(CNCc3cccc(OCCN4CCCCC4)c3)C2)ncn1 585273907 SVPOYHYQSRVYGE-VWLOTQADSA-N 454.619 2.504 0 40 JFAB CN1CCN(C(=O)C[C@@]2(COc3cccc(Cl)c3)CN(C(=O)c3ccccc3F)CCO2)CC1 2037905326 GXFMCANJTDDECV-VWLOTQADSA-N 489.975 2.933 0 40 JFAB CCOC(=O)Cn1nnnc1CN(Cc1cccs1)Cc1cc2cccc(C)c2[nH]c1=O 926443 HRDBGDYRLYKVSJ-UHFFFAOYSA-N 452.540 2.650 0 40 JFAB COc1ccc(NC(=O)[C@H](CCSC)NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc1 2091530 PUAWZRLEUFTSBR-UWVAXJGDSA-N 470.595 2.746 0 40 JFAB biogenic CC(C)CNS(=O)(=O)c1cc(C(=O)OCC(=O)NCc2ccco2)c(Cl)cc1Cl 2632981 GOAKCAAOGHLZIB-UHFFFAOYSA-N 463.339 2.994 0 40 JFAB CCOC(=O)c1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccccc3)c(O)n2)cc1 2691776 JSJHZKLVFJLAMK-UHFFFAOYSA-N 473.532 2.923 0 40 JFAB COCCCN(C(=O)c1cc(C)nc2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 3428384 FDSJPGIXXZUVAS-UHFFFAOYSA-N 473.533 2.707 0 40 JFAB COc1ccc(N(CC(=O)NC2CCCC2)C(=O)Cn2nnc(-c3ccc(C)cc3)n2)cc1OC 4355766 GWMOOWPMEPIBOJ-UHFFFAOYSA-N 478.553 2.758 0 40 JFAB CCOC(=O)CCS(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)CCC(=O)OCC)cc2)cc1 6546116 DLPJWODOJRUEDP-UHFFFAOYSA-N 482.576 2.807 0 40 JFAB Cc1ccc(S(=O)(=O)CCC(=O)O[C@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)cc1 8626331 XTQULBPAWKPOPN-GOSISDBHSA-N 460.552 2.566 0 40 JFAB COc1ccc(CCN2C(=O)[C@](NC(=O)c3ccc(OC)c(OC)c3)(C(F)(F)F)N=C2O)cc1 9158684 IHEYXLVOVJDCNO-OAQYLSRUSA-N 481.427 2.700 0 40 JFAB CN(Cc1ccccc1N1CCOCC1)C(=O)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 9220931 KLRJWUZOSOUICX-LJQANCHMSA-N 463.625 2.644 0 40 JFAB CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(SCC(=O)Nc3ccccc3F)s2)cc1 9365895 AJSPYNHQUKTHEV-UHFFFAOYSA-N 495.583 2.911 0 40 JFAB O=S(=O)(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cc(Cl)ccc1Cl 9511939 LSGJTYXJRPPOTQ-UHFFFAOYSA-N 451.353 2.815 0 40 JFAB COCCCN(C(=O)c1cc(C2CC2)nc2ccccc12)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 9514943 CIMUTKFHLYSRDH-UHFFFAOYSA-N 465.554 2.884 0 40 JFAB Cc1c(NC(=O)COc2ncnc3c2cnn3-c2ccccc2)c(=O)n(-c2ccccc2)n1C 9588622 XGLJJCIQBXFSKZ-UHFFFAOYSA-N 455.478 2.631 0 40 JFAB COc1ccccc1/C=C(/C(=O)OCC(=O)c1c(N)n(CC(C)C)c(=O)n(C)c1=O)c1ccccc1 9670266 JLYMBRXSVLOAKY-XSFVSMFZSA-N 491.544 2.761 0 40 JFAB COc1ccc(OC)c(S(=O)(=O)NC[C@H](c2ccco2)S(=O)(=O)c2ccc(F)cc2)c1 9741090 VUTOKQBTMMAGAV-HXUWFJFHSA-N 469.512 2.929 0 40 JFAB COc1cc(NC(=N)Nc2nc(CSc3nnnn3-c3ccccc3)cc(=O)[nH]2)cc(OC)c1 9938404 XOFCWHXZDJWSQZ-UHFFFAOYSA-N 479.526 2.514 0 40 JFAB CC(=O)c1cccc(NC(=O)CSc2nnc(CCNC(=O)c3ccccc3F)n2C)c1 10060233 ASEMBAGBXRBJLT-UHFFFAOYSA-N 455.515 2.860 0 40 JFAB Cn1c(=O)c2c(n(C)c1=O)n1c(-c3ccc(F)cc3)nnc1n2Cc1c(F)cccc1Cl 10969554 WMWGLUUTGPESSM-UHFFFAOYSA-N 456.840 2.728 0 40 JFAB COc1ccc(NC(=O)CSc2nc3nc(C)cc(C)n3n2)cc1S(=O)(=O)N1CCCCC1 12541762 JXCCCRXTTVZUOQ-UHFFFAOYSA-N 490.611 2.655 0 40 JFAB Cc1cccc(NC(=O)CN2CCN(C(=O)CCn3c(=S)[nH]c4ccccc4c3=O)CC2)c1C 12557777 ANRPIMCQXRFGMF-UHFFFAOYSA-N 479.606 2.849 0 40 JFAB Cn1c(CCC(=O)NCc2nc3ccccc3[nH]2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 12602620 WFKSSBDEDARSOI-UHFFFAOYSA-N 480.594 2.873 0 40 JFAB COc1ccc(C(=O)N(C)CC(=O)Nc2cccc(F)c2)cc1S(=O)(=O)NC1CCCC1 12910788 NKQLOOILJRBZIA-UHFFFAOYSA-N 463.531 2.766 0 40 JFAB C[C@@H](Sc1nc(C(C)(C)C)nc2c1c(=O)n(C)c(=O)n2C)C(=O)NCCC1=CCCCC1 12978706 VMYIYSZMLYEFRZ-CQSZACIVSA-N 459.616 2.812 0 40 JFAB COc1ccccc1C[C@H](NC(C)=O)C(=O)NC1CCN(C(=O)Nc2cccc(F)c2)CC1 13085295 OWKSOKDNEAJABR-NRFANRHFSA-N 456.518 2.694 0 40 JFAB O=C(Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)N1CCN(c2ccccn2)CC1 13121398 VWEQDDZOICWMLS-UHFFFAOYSA-N 454.527 2.913 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(OC)c3)c(=O)n2[C@H]1c1ccccc1F 13590987 SQZDPOHUXRAPGO-IMEWXKHHSA-N 482.533 2.955 0 40 JFAB Cc1ccc(N2C[C@@H](c3nnc(NC(=O)CS(=O)(=O)c4ccccc4)s3)CC2=O)cc1 13944596 DDWCWANSCXNUQA-HNNXBMFYSA-N 456.549 2.779 0 40 JFAB O=C(CN1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)Nc1cc(Cl)ccc1-n1cncn1 14019651 LTORDKCHNCXMDX-UHFFFAOYSA-N 482.928 2.939 0 40 JFAB CC(C)(C)OC(=O)Nc1cccc(C(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 15093817 UPHSIUPNZSHWKH-UHFFFAOYSA-N 475.567 2.985 0 40 JFAB CCCn1c(N)c(C(=O)COC(=O)/C=C/c2ccc(-c3ccccc3)s2)c(=O)n(C)c1=O 15514440 GZDSYGZEQVRSJY-ZRDIBKRKSA-N 453.520 2.707 0 40 JFAB COc1cc(C(=O)N2CCN(c3ncnc4c3nnn4-c3ccc(C)cc3)CC2)cc(OC)c1OC 15883982 BGRAMXSJOPWVGD-UHFFFAOYSA-N 489.536 2.507 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCOC23CCN(C(=O)C(=O)Nc2ccc(Cl)cc2)CC3)cc1 17050814 CVZPFKXBOBVOGZ-UHFFFAOYSA-N 477.970 2.627 0 40 JFAB O=C(COc1ccc(Cl)cc1S(=O)(=O)N1CCCC1)N1CCN(Cc2ccccc2)CC1 19935410 OHYXTLLTNVXRPM-UHFFFAOYSA-N 478.014 2.848 0 40 JFAB Cn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)Nc1c(F)cccc1F 20416277 LEHBIDYZMIYXTQ-UHFFFAOYSA-N 485.513 2.929 0 40 JFAB CCOc1ccc(S(=O)(=O)NCCc2ccc(S(=O)(=O)N(CC)CC)cc2)cc1C 22227863 QGGVEPGJVBEFDQ-UHFFFAOYSA-N 454.614 2.945 0 40 JFAB C[C@H](NC(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 22365952 AXRZGLYGDRBEJI-LBPRGKRZSA-N 462.952 2.526 0 40 JFAB CC(C)(C)c1cc(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)n([C@H]2CCS(=O)(=O)C2)n1 22406786 XTXDBEFKVNAVLF-KRWDZBQOSA-N 494.639 2.577 0 40 JFAB C[C@H]1CCc2c(sc(NC(=O)CN3CCN(CCO)CC3)c2C(=O)Nc2ccccc2F)C1 22635468 QGTTZLQQXHGNRG-INIZCTEOSA-N 474.602 2.813 0 40 JFAB CCN(CC)C(=O)CSc1nnc(S[C@@H](C)C(=O)Nc2cccc3ncccc23)n1N 22744896 COGWHGMXXVHVNB-ZDUSSCGKSA-N 459.601 2.620 0 40 JFAB Cc1ccc(C)c(NC(=O)CSc2nc(=O)n(CCN3CCOCC3)c3c2CCCC3)c1 22909200 WJZLZZQQGALCAB-UHFFFAOYSA-N 456.612 2.802 0 40 JFAB CN1CCN(c2ccc(NC(=O)C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)cc2)CC1 23133881 VIRCWSUCFFSJAG-UHFFFAOYSA-N 460.575 2.617 0 40 JFAB O=C(NC[C@H](c1cccs1)N1CCCC1)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12 24750924 IDARZKYYOMZIJW-MRXNPFEDSA-N 462.622 2.927 0 40 JFAB CCOc1ccc(N(CC(=O)N2CCN(CC)CC2)S(=O)(=O)c2cc(C)ccc2OC)cc1 25767200 HUKUXMNERCLKDT-UHFFFAOYSA-N 475.611 2.762 0 40 JFAB COC(=O)c1c(NC(=O)COC(=O)c2sccc2S(=O)(=O)N2CCCC2)sc2c1CCC2 25806411 IMHOEJCNNMXWHP-UHFFFAOYSA-N 498.604 2.665 0 40 JFAB COc1cc(C(=O)OCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)cc2c1OCCO2 26175988 CGMIPINDOZKBOX-KRWDZBQOSA-N 455.463 2.758 0 40 JFAB O=C1[C@@H]2[C@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C(=O)N1Cc1ccccc1 35833315 DFFMFVYYJCWRFH-CROMWVBPSA-N 466.335 2.876 0 40 JFAB O=C(Cn1nc(-c2cccs2)ccc1=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 56901007 ISPBKKCWEMZHHQ-UHFFFAOYSA-N 473.561 2.868 0 40 JFAB NC(=O)[C@H]1CC(C(=O)N2CCC[C@@H](c3nc(-c4cccc(F)c4)no3)C2)=NN1c1ccccc1 58166692 BUKAEZCZLOAJOZ-OXQOHEQNSA-N 462.485 2.702 0 40 JFAB CN(c1ccc(OCC(=O)N2CCCC[C@H]2C2OCCO2)cc1)S(=O)(=O)c1cccs1 70037880 LBTCGHGGDMMKHS-SFHVURJKSA-N 466.581 2.706 0 40 JFAB Cc1cn2c3c(=O)n(Cc4cccc5ccccc45)c(=O)n(C)c3nc2n1-c1ccc(C(N)=O)cc1 72233886 SNWOXEUOAAJKIE-UHFFFAOYSA-N 478.512 2.747 0 40 JFAB O=C(COC(=O)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)N1CCN(C(=O)c2ccco2)CC1 100895008 KCKFRZVTXJMFLY-KILAXVPQSA-N 479.371 2.841 0 40 JFAB COc1ccccc1N1CCN(C(=O)[C@H]2CC[C@H](Cn3nnc4ccccc4c3=O)CC2)CC1 101372163 JYCKDMRDFSHCHT-BGYRXZFFSA-N 461.566 2.955 0 40 JFAB O=c1nc2n(c(O)c1[C@H](c1c(O)nc3n(c1=O)CCS3)c1cccc3ccccc13)CCS2 101469498 LSXSRWGEARIKLP-HNNXBMFYSA-N 478.555 2.756 0 40 JFAB C[C@@H]1[C@@H](NC(=O)CN2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)CCC[C@H]1C 102518211 WJHNOAYTGIKYAF-ILXRZTDVSA-N 478.478 2.758 0 40 JFAB C[C@@H]1C[C@@H](C)CN(C(=O)CN2CCN(C(=O)[C@H](Cc3ccccc3)NC(=O)c3ccccc3)CC2)C1 103421630 CDKXVHCDEJJXND-PLXFJCCSSA-N 490.648 2.676 0 40 JFAB CCOc1cc(/C=C2/SC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)ccc1OCC(N)=O 108010332 XFXQLOTUBSVFJG-RQZCQDPDSA-N 460.464 2.566 0 40 JFAB Cc1n[nH]c(SCCNC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)n1 222683689 NXSJYSPFSNGTTG-UHFFFAOYSA-N 461.569 2.510 0 40 JFAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O 222723423 BDEBHRJHYOHSOE-ZDUSSCGKSA-N 498.388 2.691 0 40 JFAB CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 222928424 ZBYMEFYZTLHPPZ-HSZRJFAPSA-N 488.654 2.674 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O 223210444 HKRATBJLHWPXLI-GOSISDBHSA-N 469.966 2.799 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 223700067 MLNUNEPAVRUGEQ-HNNXBMFYSA-N 469.966 2.799 0 40 JFAB Cc1cccc(CS(=O)(=O)N2CCC(C(=O)N[C@H](C)c3ccc(S(C)(=O)=O)cc3)CC2)c1 223865643 IYXMUDNLPMNGIF-GOSISDBHSA-N 478.636 2.818 0 40 JFAB COc1ccc(Cl)cc1S(=O)(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224422990 JQUGESNPBUKXJX-UHFFFAOYSA-N 489.015 2.881 0 40 JFAB C[C@H](C(=O)NCc1cccc(CN2CCOCC2)c1)N(c1ccc(Cl)cc1)S(C)(=O)=O 224721861 JXIPAFZPKQBTSN-QGZVFWFLSA-N 466.003 2.643 0 40 JFAB O=C(NCc1ccccc1)[C@@H]1CN(C(=O)CCN2C(=O)c3ccccc3C2=O)c2ccccc2O1 225874923 CJJXGHZWKZIRCZ-QHCPKHFHSA-N 469.497 2.783 0 40 JFAB O=C(NC1CCCCC1)[C@H]1[C@@H]2C(=O)N(Cc3cccnc3)[C@@H](C(=O)NC3CCCCC3)[C@@]23C=C[C@H]1O3 245230009 JXWVVJYVOKKCLC-KIXIZIRYSA-N 492.620 2.630 0 40 JFAB Cc1ccc(C(=O)OC[C@@H]2O[C@@H]3[C@@H](Oc4c(C)c(=O)ncn43)[C@H]2OC(=O)c2ccc(C)cc2)cc1 254350752 RNKNDVPLZYXRLZ-IBPRQYQWSA-N 476.485 2.910 0 40 JFAB CCOc1ccccc1N(CC(=O)Nc1sc2c(c1C(=O)OC)CCC2)S(C)(=O)=O 408621822 PBGYKKBBGCTYHQ-UHFFFAOYSA-N 452.554 2.827 0 40 JFAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCOCC2)c2ccc(Cl)cc2C)cc1 408629881 JQNSJILNJSTPHN-UHFFFAOYSA-N 480.030 2.991 0 40 JFAB CCCNC(=O)c1ccccc1NC(=O)CN(c1cccc(Br)c1)S(C)(=O)=O 409262055 CGTOIGTVJJNAJK-UHFFFAOYSA-N 468.373 2.994 0 40 JFAB CCn1c(SCC(=O)Nc2cc(C(=O)OC)ccc2C(=O)OC)nnc1-c1ccccc1O 409411502 HXENQNAIHMVEIO-UHFFFAOYSA-N 470.507 2.975 0 40 JFAB Cc1cc(C)cc(C(=O)N2CCN3CCn4c(C(=O)NCC5CCCCC5)nnc4[C@H]3C2)c1 585109963 VQHMMJOAIZWBIH-OAQYLSRUSA-N 450.587 2.718 0 40 JFAB C[C@@H]1CCCCN1C(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1 798853 NGSUUHWXZYUUOK-CQSZACIVSA-N 476.002 2.629 0 40 JFAB COc1ccc(CCn2c(SCC(=O)N3CCOCC3)nc3ccccc3c2=O)cc1OC 905633 NDRJFQIKEKTALC-UHFFFAOYSA-N 469.563 2.607 0 40 JFAB CC[C@H]1SC2=NC(C)=C(C(=O)OCCOC)[C@@H](c3ccc(OC(C)=O)c(OC)c3)N2C1=O 3636776 VAZMSKOAROZQGA-IEBWSBKVSA-N 462.524 2.849 0 40 JFAB CC(C)C[C@H](NC(=O)[C@@H](CCCNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C)C(N)=O 6134935 DLESLZSNPIALHC-MOPGFXCFSA-N 478.590 2.603 0 40 JFAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCCC4)o3)c(=O)n2[C@@H]1c1ccccc1 8399172 VYRYKFYAMLHQBU-JIKIWWBOSA-N 463.559 2.992 0 40 JFAB CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN2C(=O)N[C@](C)(c3ccc(Cl)cc3)C2=O)c1 8622784 INXTWPPAKXORGX-HXUWFJFHSA-N 499.376 2.649 0 40 JFAB O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 8987103 OZDXFCHFDMTUHU-OAQYLSRUSA-N 495.598 2.792 0 40 JFAB CCCn1c(CCC(=O)N2CCN(c3ccc(F)cc3)CC2)nc2cc(S(N)(=O)=O)ccc21 9468551 WWALJIXRLJUKNW-UHFFFAOYSA-N 473.574 2.514 0 40 JFAB Cc1ccc(C)c(CN2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3CCCc3ccccc3)CC2)c1 9714509 LHUKCNOJVIXCRU-UHFFFAOYSA-N 486.620 2.995 0 40 JFAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)NCCCN3CCCC3=O)c12 11696131 ZVPPKEWWDDBHIW-LJQANCHMSA-N 495.605 2.509 0 40 JFAB CC(C)(C)NC(=O)[C@@H]1N(c2ccccc2)C(=O)[C@@H]2[C@@H](C(=O)NCc3cccs3)[C@H]3C=C[C@]21O3 12642672 WBERAOVVTLXGMQ-PDGNJTGUSA-N 465.575 2.634 0 40 JFAB C[C@@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)CC(=O)N3C)cc1 12648600 WWANQKBTHCMGIZ-HZPDHXFCSA-N 477.608 2.958 0 40 JFAB CN(CC(=O)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1)Cc1nc2ccccc2s1 12790384 YCFSMJXBIUTXQG-UHFFFAOYSA-N 479.027 2.915 0 40 JFAB CCOc1ccc(Br)cc1S(=O)(=O)N[C@H](C)c1cccc(S(N)(=O)=O)c1 12861372 SLCIOKSZERZLLG-LLVKDONJSA-N 463.375 2.535 0 40 JFAB O=C(CNS(=O)(=O)/C=C/c1ccccc1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 13127988 NHDFOTYSQZVHQD-IZZDOVSWSA-N 488.919 2.993 0 40 JFAB CC[C@H](C)[C@@H](CO)NC(=O)[C@@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(C)C 13592529 AQVNHODNCSDOBO-FYTZVKIASA-N 461.628 2.699 0 40 JFAB COc1ccc(S(=O)(=O)N(CC(=O)NCCCN(C)C)c2cc(C)cc(C)c2)cc1OC 13669830 KVAJVULZQMACPH-UHFFFAOYSA-N 463.600 2.584 0 40 JFAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)cc1 14184824 IBZHZIKIUPDDNE-IERDGZPVSA-N 473.551 2.677 0 40 JFAB CC(C)CCN(C(=O)/C=C/c1ccc2c(c1)OCO2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 14579270 WRKIQXKLKMXRPW-PKNBQFBNSA-N 476.533 2.988 0 40 JFAB O=S(=O)(c1ccccc1F)N(c1cccc(-n2cnnn2)c1)S(=O)(=O)c1ccccc1F 17043986 RATHNFFQACHXKG-UHFFFAOYSA-N 477.474 2.525 0 40 JFAB CCOC(=O)c1c(NC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)sc2c1CCCC2 17083844 MJGFANDBPWTNJN-UHFFFAOYSA-N 462.549 2.977 0 40 JFAB COc1ccccc1N1CCN(C(=O)CCCCCn2c(=O)[nH]c3ccccc3c2=O)CC1 20616740 DMFFSLMUVGGJPN-UHFFFAOYSA-N 450.539 2.608 0 40 JFAB C[C@H]1C[C@H](C)CN(C(=O)CSc2nc3ccccc3c(=O)n2CCCN2CCOCC2)C1 22374344 NMLDXFGUJWXCAY-OALUTQOASA-N 458.628 2.715 0 40 JFAB COc1ccc(C)cc1NC(=O)[C@@H](c1ccccc1)N1CCN(CC(=O)N2CCCC2)CC1 22918890 GITOHFSWZVUPCV-RUZDIDTESA-N 450.583 2.923 0 40 JFAB CCOc1ccccc1N1CCN(C(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)CC1 23074410 PDDLCBSAYVHNRT-SFHVURJKSA-N 451.523 2.558 0 40 JFAB COC(=O)[C@H](c1ccccc1Cl)N1CCN(S(=O)(=O)c2cc(OC)c(OC)cc2F)CC1 27967777 WLMSJNJMRNIJTN-FQEVSTJZSA-N 486.949 2.717 0 40 JFAB CCOc1ccc(N[C@H](C)C(=O)c2[nH]c(C)c(C(=O)OC)c2C)cc1S(=O)(=O)N(C)C 28853333 KGLOXEJFMHKFMZ-CQSZACIVSA-N 451.545 2.750 0 40 JFAB COc1ccccc1N1CCN(C(=O)c2cc(-c3cccs3)n([C@@H]3CCS(=O)(=O)C3)n2)CC1 33325395 JADDBBKRRLMEFL-QGZVFWFLSA-N 486.619 2.942 0 40 JFAB Cc1cc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(CN([C@H](C(=O)NC5CCCC5)c5ccccc5)C(=O)[C@H]24)O3)no1 35290055 GEFYBGVGMMHBKD-XQHPTCSASA-N 476.533 2.504 0 40 JFAB CCCCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CCN(CC(=O)NC3CC3)CC2)c1 35325150 QHGKISMKHXOXLC-UHFFFAOYSA-N 498.649 2.718 0 40 JFAB CCN(C(=O)COC(=O)c1cc(C2CC2)nc2c1c(=O)[nH]c(=O)n2CC)c1nc2ccccc2s1 40072550 HIMXLVJMYNKPHS-UHFFFAOYSA-N 493.545 2.802 0 40 JFAB COc1ccc(-n2nnc3c(=O)n(Cc4nc(-c5cccc(Br)c5)no4)cnc32)cc1 44166598 VWXBFHGIIYWXAS-UHFFFAOYSA-N 480.282 2.847 0 40 JFAB CS(=O)(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c(F)c1 48303376 KSEGQQRNLYXDGX-UHFFFAOYSA-N 481.493 2.727 0 40 JFAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccc(F)cc3)CC1)n2Cc1ccc(Cl)cc1 56952783 NCCPPVUMGDFULS-UHFFFAOYSA-N 482.947 2.586 0 40 JFAB COc1ccc(NC(=O)c2ccccc2NC(=O)CN2CCN(C(=O)c3ccco3)CC2)cc1 58135381 MJWOCVZTRMPTMG-UHFFFAOYSA-N 462.506 2.937 0 40 JFAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)Nc3ncn(Cc4ccccn4)n3)CC2)c(C)c1 58138537 YUNKSRJURFJLDT-UHFFFAOYSA-N 468.583 2.686 0 40 JFAB O=C(Cn1nc2c3cc(-c4ccc(Cl)cc4)nn3ccn2c1=O)N1CCN(c2ccccc2)CC1 95537250 YZEPHHJCYWZGQM-UHFFFAOYSA-N 487.951 2.813 0 40 JFAB C[C@@H]1CCCN(c2nc(=O)c3c([nH]2)NC(=O)C[C@H]3C(=O)Nc2ccc(Br)cc2)C1 139076692 ONHWUSZHQGLPCY-BXUZGUMPSA-N 460.332 2.833 0 40 JFAB COc1ccc(CCNc2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2C(=O)O)cc1OC 217633310 LBIUIOZHEUJWPA-INIZCTEOSA-N 464.540 2.514 0 40 JFAB CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O 222911768 BHIGBXPCKDFUPK-HXUWFJFHSA-N 459.612 2.747 0 40 JFAB CCOc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](CC)C(=O)NC)S(C)(=O)=O)cc1 223211417 KZEXKWYHNFSEEZ-NRFANRHFSA-N 479.574 2.544 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O 224021391 UHWYFOPDDSFMRR-IBGZPJMESA-N 475.611 2.631 0 40 JFAB COc1ccc(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1C(C)C 224328602 OYKLEQXJEORECA-UHFFFAOYSA-N 482.624 2.960 0 40 JFAB COC(=O)c1ccc(OC)c(NC(=O)C2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)c1 225501382 NCTOUKDTJYNSFI-UHFFFAOYSA-N 462.524 2.530 0 40 JFAB CC(=O)N1CCCCC[C@@H]2[C@@H]1C[C@@H](Cc1ccccc1)N2C(=O)CCCN1C(=O)CCC1=O 257227685 FQLHYLHYSSDJKV-ZLNRFVROSA-N 453.583 2.919 0 40 JFAB COc1ccc(CN(C)[C@H]2[C@H](NC(=O)c3cnccn3)C[C@@H](Oc3ccccc3Cl)[C@@H]2O)cc1 257268281 MKZUPPNYLGXHLB-JFTIXFDTSA-N 482.968 2.950 0 40 JFAB Cc1ccc(N([C@H](C)C(=O)NCc2cccc(CN3CCOCC3)c2)S(C)(=O)=O)cc1Cl 260900020 RTNKCUZIKOPECY-GOSISDBHSA-N 480.030 2.952 0 40 JFAB CC[C@@H](C)NS(=O)(=O)c1ccc(OCC(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)cc1 408588654 DNMKRSALSVBEPK-CQSZACIVSA-N 480.539 2.585 0 40 JFAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1C 408592818 LYYDYTJBGDVOHU-JRMCHAMMSA-N 457.596 2.528 0 40 JFAB COc1ccc(Cl)cc1N(CC(=O)N1CCN(C/C=C/c2ccccc2)CC1)S(C)(=O)=O 408607621 MYJQSGYHMMKWTA-RMKNXTFCSA-N 478.014 2.972 0 40 JFAB COC(=O)c1ccc(NC(=O)CSc2nnc(CN3CCOCC3)n2-c2ccccc2)cc1 409215742 DWARHMVTLRSPCQ-UHFFFAOYSA-N 467.551 2.617 0 40 JFAB CCOc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(CC(OC)OC)CC(=O)N21 2111261 UBLUTAJDFBCDIL-CPJSRVTESA-N 463.534 2.870 0 40 JFAB biogenic C[C@H]1CCCCN1C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 3433764 GFQUEPCUKSGGSC-SFHVURJKSA-N 456.564 2.991 0 40 JFAB O=C(COC(=O)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1)NC(=O)NC1CCCC1 8686669 VHMREVGVKMSXKC-UHFFFAOYSA-N 481.477 2.691 0 40 JFAB COc1cccc(N2CCN(C(=O)C3CCN(c4nc(Cl)nc5[nH]cnc45)CC3)CC2)c1 8990660 VXSOGJRVKURLRA-UHFFFAOYSA-N 455.950 2.580 0 40 JFAB C[C@H](c1nc2ccccc2s1)N(C)C(=O)CSc1nnc(C[C@@H]2CCS(=O)(=O)C2)o1 9365952 MSKRWWDJWXPJJC-OLZOCXBDSA-N 466.610 2.968 0 40 JFAB O=C(CCCSc1ccccc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 9442585 HTCXSRXJIJRTJL-UHFFFAOYSA-N 462.593 2.863 0 40 JFAB COc1cc(OC)cc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC(C)C)c1 9508797 RFPWWZAQWHXKJO-UHFFFAOYSA-N 464.540 2.764 0 40 JFAB COc1ccc(C(C)(C)C)cc1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 9597086 HFUKEENMTFILIN-UHFFFAOYSA-N 490.578 2.809 0 40 JFAB O=C(CSc1nc2ccccc2[nH]1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 9631537 YOEPBUCEAHELAG-UHFFFAOYSA-N 466.972 2.968 0 40 JFAB O=C(CNC(=O)c1ccc2c(c1)OCO2)Nc1nc2c(s1)CN(Cc1ccccc1)CC2 9634001 ZNDORQDRSXBZAJ-UHFFFAOYSA-N 450.520 2.799 0 40 JFAB COc1cc([C@@H]2Nc3ccccc3C(=O)N2C[C@@H]2CCCO2)ccc1OCC(=O)N1CCOCC1 9740824 GZHNYCFLJWBCBG-UQBPGWFLSA-N 481.549 2.678 0 40 JFAB O=C(NCc1ccc(COCC(F)(F)F)cc1)N1CCN(S(=O)(=O)N2CCCCCC2)CC1 9757068 VUBKTUSNAHMCOZ-UHFFFAOYSA-N 492.564 2.714 0 40 JFAB CS(=O)(=O)N1CCCc2cc(C(=O)CSc3nnc(NC[C@@H]4CCCO4)s3)ccc21 9846663 BEFHESNCYXPOAT-HNNXBMFYSA-N 468.626 2.816 0 40 JFAB O=C(CSc1nnnn1C1CCCCC1)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 9995145 DOEVZYJDZHYOSF-UHFFFAOYSA-N 491.577 2.797 0 40 JFAB COc1ccc(CCN2CCCn3c2nc2c3c(=O)n(CCc3ccccc3)c(=O)n2C)cc1OC 10250122 JUGCVERWLRKLHY-UHFFFAOYSA-N 489.576 2.609 0 40 JFAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2nc3cc4c(cc3s2)OCCO4)n(C)c1 11752302 ICNFEGFXVPZYOG-UHFFFAOYSA-N 450.542 2.689 0 40 JFAB NS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)c1 12534810 KASFZOUPCBVJAQ-MRXNPFEDSA-N 486.619 2.800 0 40 JFAB Cc1ccc2[nH]c(SCC(=O)N3CCN(S(=O)(=O)c4ccc(F)c(F)c4)CC3)nc2c1 12627532 COUAUZJLZUDARE-UHFFFAOYSA-N 466.535 2.775 0 40 JFAB O=C(CCCn1cnc2ccccc2c1=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 12893728 PUJYADYTVHUUPP-UHFFFAOYSA-N 454.552 2.990 0 40 JFAB O=C([C@H]1CC(=O)N(c2cccc3ccccc23)C1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 13986397 CQQLHZDQYMVJQF-IBGZPJMESA-N 487.585 2.607 0 40 JFAB CCOC(=O)C1=C(N)Oc2c(c(=O)[nH]c3ccccc23)[C@@H]1c1ccc(OC)c(OC)c1OC 14608303 KNYACTBCAAHTAI-INIZCTEOSA-N 452.463 2.812 0 40 JFAB COC(=O)c1ccccc1NC(=O)CSc1nnc([C@@H](C)N2C(=O)COc3ccccc32)n1C 15019084 RQSADQMIDLBOAG-CQSZACIVSA-N 481.534 2.819 0 40 JFAB CCCCn1c(N)c(N(CCOC)C(=O)c2ccc(-c3ccc(C(C)=O)cc3)o2)c(=O)[nH]c1=O 15323145 LIZDDRFGXGKRIB-UHFFFAOYSA-N 468.510 2.675 0 40 JFAB CC(=O)NCc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)s1 15347823 QEWXCRJGYHRCOU-UHFFFAOYSA-N 465.578 2.986 0 40 JFAB CNC(=O)c1ccc(CN(C)C(=O)C2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)cc1 15634629 YMLYIEDUOJNHDH-SAPNQHFASA-N 455.580 2.717 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)NCc3cccc(C(F)(F)F)c3)CC2)cc1 17064763 OTGRGJQAWRRRPG-UHFFFAOYSA-N 497.539 2.943 0 40 JFAB COC(=O)c1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCN2CCOCC2)cc1 20308550 GRLABOXNFSMIHP-QFIPXVFZSA-N 462.502 2.765 0 40 JFAB COc1ccc(CCN2C(=O)[C@@H]3[C@@H](C(C)C)N[C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1OC 20566663 HPPFOODLIUSOOA-BTKWVRSESA-N 497.979 2.976 0 40 JFAB O=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)NC(=O)NCc1ccccc1 21762898 NTXHWLIZUKYXDU-UHFFFAOYSA-N 464.444 2.886 0 40 JFAB Cc1nc2sccc2c(=O)n1NC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 21903969 RMABEMOFQOGFKI-UHFFFAOYSA-N 466.544 2.902 0 40 JFAB Cc1cc(C)cc(NC(=O)CSc2nc(=O)n(CCN3CCOCC3)c3c2CCCC3)c1 22909198 KBEDOFZNIQBZHY-UHFFFAOYSA-N 456.612 2.802 0 40 JFAB C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CN3CCN(Cc4ccccc4)CC3)cc2)C1 22931204 XDGPPXZYGBSQLB-OAQYLSRUSA-N 470.639 2.864 0 40 JFAB COC(=O)C(C)(C)NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 23176466 SUPGJMXINAXVJX-UHFFFAOYSA-N 470.897 2.827 0 40 JFAB COC(=O)[C@@H]1[C@]2(C)N=c3s/c(=C\c4ccc(Cl)cc4Cl)c(=O)n3[C@@H]3c4ccccc4O[C@@]312 26770022 VLQVIQLGKYBJKS-VZSLKCSDSA-N 487.364 2.961 0 40 JFAB O=C(CSc1n[nH]c(=O)n1Cc1ccccc1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 32954721 XTNRCYPNKDOWQY-SFHVURJKSA-N 452.536 2.847 0 40 JFAB CCOC(=O)c1c(NC(=O)Cn2c(CN3CCOCC3)nc3ccccc3c2=O)sc(CC)c1C 32957979 PAWJTHVVQPEMMM-UHFFFAOYSA-N 498.605 2.976 0 40 JFAB CCc1c(C)nc2n(c1=O)CN(CCN1CCOCC1)CN2c1cccc(C(F)(F)F)c1 38830036 HJLCBALTYVKCSU-UHFFFAOYSA-N 451.493 2.834 0 40 JFAB O=C(CNC(=O)[C@@H]1CCN(CC(=O)N[C@@H]2CCCc3ccccc32)C1)N[C@@H]1CCCc2ccccc21 69393611 YQWCTGWPYPGQTJ-DNRSQYFGSA-N 488.632 2.812 0 40 JFAB O=C(OCC(=O)N1CCN(Cc2ccccc2)CC1)[C@@H]1CCCN(C(=O)Nc2ccccc2)C1 70012645 ZHIYKNNZFWLMSH-JOCHJYFZSA-N 464.566 2.818 0 40 JFAB CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cccc(C(=O)O)c1 72191508 GIAMUMRQLZQVEJ-UHFFFAOYSA-N 471.514 2.839 0 40 JFAB COc1ccc(N2C[C@@H](C(=O)NCCN3C(=O)S/C(=C/c4ccccc4)C3=O)CC2=O)c(OC)c1 96585726 XJWHWXIQUKNAFU-RHLNUJDMSA-N 495.557 2.909 0 40 JFAB CCC[C@@]1(C(=O)OC)N[C@@H](c2ccc(OC)c(OC)c2)[C@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]21 100422570 FRBXZKHVONDOQG-IMIIHFCZSA-N 496.516 2.595 0 40 JFAB O=C(CCN1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@H]34)[C@@H]2C1=O)OCC(=O)c1ccc(Br)cc1 102084995 TVJBVDHEPWFWLX-CRODYANQSA-N 458.308 2.618 0 40 JFAB CSCC[C@H](C(=O)OCC(=O)NC(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C)N1C(=O)c2ccccc2C1=O 105634678 QGYSZKLYXCAGAN-ILRDRHFLSA-N 489.594 2.598 0 40 JFAB Cc1c(Cl)ccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@@H]2CCCN21 106535935 NFPIGKHDJZHKST-WDEBQMKVSA-N 465.893 2.808 0 40 JFAB CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O 222461171 ABIQKKOEUIKBLP-MRXNPFEDSA-N 482.002 2.586 0 40 JFAB CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 223567349 WSONGGCBEZVUMX-FQEVSTJZSA-N 459.612 2.931 0 40 JFAB CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O 223983507 BALJUEBEGMENSE-LJQANCHMSA-N 475.611 2.631 0 40 JFAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O 224292165 BTIGHELEXCXGKA-KRWDZBQOSA-N 481.565 2.920 0 40 JFAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc4c(c3)sc(=O)n4C)CC2)cc1 225072468 UKVGMTFONQDAEY-UHFFFAOYSA-N 461.565 2.648 0 40 JFAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C 225229788 HFODCJLYDDNVNB-RBUKOAKNSA-N 492.617 2.771 0 40 JFAB COc1ccc(S(=O)(=O)NC[C@@H]2COc3ccccc3O2)cc1C(=O)N1CCCCCC1 225253530 BOKAHOAEZLOMFS-QGZVFWFLSA-N 460.552 2.830 0 40 JFAB Fc1ccc(CNC(=S)Nc2nc(Sc3ncccn3)cc(N3CCOCC3)n2)cc1 225947912 FALNCUSJUSWPED-UHFFFAOYSA-N 457.560 2.880 0 40 JFAB CC(=O)N[C@@]12CN(C(C)=O)CC[C@@H]1[C@@H](c1ccccc1)N(CC(=O)Nc1ccc3nc(C)[nH]c3c1)C2 257248205 JCPWXJZPXKCZIB-GDKKVTFASA-N 488.592 2.610 0 40 JFAB COc1ccc(N(CCCC(=O)N[C@H](C)COc2ccccc2OC)S(C)(=O)=O)cc1 260810900 LCEWUUBJNGJYCA-QGZVFWFLSA-N 450.557 2.834 0 40 JFAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCOCC2)Cc2c(F)cccc2Cl)cc1 408624952 UUYJFLMOIYUCRI-UHFFFAOYSA-N 498.020 2.817 0 40 JFAB COc1ccc(CC(=O)NCc2nnc(SCC(=O)Nc3cc(F)ccc3C)n2C)cc1 409156932 PKFMWOOFDGZYKR-UHFFFAOYSA-N 457.531 2.861 0 40 JFAB O=C(NC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCOCC1)N[C@@H]1CCCN(c2ncccn2)C1 522938312 DMKOGXQRRCMOHR-UXHICEINSA-N 478.519 2.837 0 40 JFAB COc1cccc(CCN2C[C@@]34CN(Cc5ccc(F)c(F)c5)C[C@@H](C[C@@H]3S2(=O)=O)O4)c1 2055793415 AAYIOTWWURLWRA-OIBXWCBGSA-N 464.534 2.573 0 40 JFAB Cc1oc2c(C)c3oc(=O)c(CCC(=O)N[C@@H](CCCNC(N)=O)C(=O)O)c(C)c3cc2c1C 2157336 UESRLRYKBLAEDM-SFHVURJKSA-N 471.510 2.723 0 40 JFAB biogenic CCOC(=O)c1ccc2c(c1)s/c(=N/C(=O)c1ccc(S(=O)(=O)N3CCCC3)cc1)n2C 2493671 DZPOCUFZGDXKFS-GHVJWSGMSA-N 473.576 2.942 0 40 JFAB Cc1cc2nnc(SCC(=O)NN3C(=O)N[C@@](C)(c4ccccc4)C3=O)n2c2ccccc12 3444909 BSUVWANPCFRXRR-QHCPKHFHSA-N 460.519 2.781 0 40 JFAB CCOC(=O)N[C@@](Nc1ccc([C@](O)(C(=O)OC)C(F)(F)F)cc1)(C(=O)OCC)C(F)(F)F 4047833 YOVSDANCGBAGDF-HOTGVXAUSA-N 490.353 2.589 0 40 JFAB O=C(Nc1cccc(C(F)(F)F)c1)O[C@@H]1CO[C@@H]2[C@@H](NS(=O)(=O)c3cccs3)CO[C@H]12 4222890 AUTDIGDSXGMSAL-SJXGUFTOSA-N 478.470 2.829 0 40 JFAB biogenic,in-vitro COc1ccc(CCNC(=O)C(=O)NC[C@@H](c2cccs2)S(=O)(=O)c2ccc(F)cc2)cc1 8601393 XKGCJNNEFSATTK-NRFANRHFSA-N 490.578 2.886 0 40 JFAB CCOc1ccc(N(CC(=O)NC[C@@H]2CCCO2)C(=O)CCC(=O)Nc2ccccn2)cc1 8676908 LYSAYZQUELVCGD-FQEVSTJZSA-N 454.527 2.527 0 40 JFAB Cc1cc(Br)ccc1NC(=O)CN(C)CC(=O)N(C)CC(=O)Nc1ccc(F)cc1 8772330 BYFMDPQWBBNHHO-UHFFFAOYSA-N 479.350 2.864 0 40 JFAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)NC(=O)NCc1ccco1)n2CC 9338243 BVPCRMVDIRIHGB-UHFFFAOYSA-N 493.611 2.798 0 40 JFAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CN2CCC(C(N)=O)CC2)cc1OC 9415745 YSAMAIYBTXONNZ-GOSISDBHSA-N 456.568 2.640 0 40 JFAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCN(c3ccc(O)cc3)CC2)C1=O 9512458 NVIJEIQVHXNUKZ-AREMUKBSSA-N 458.518 2.661 0 40 JFAB CC1CCN(S(=O)(=O)c2ccc(OCC(=O)N3CCN(c4ccc(F)cc4)CC3)cc2)CC1 9668700 VUXYRIPNOXQTON-UHFFFAOYSA-N 475.586 2.974 0 40 JFAB Cc1cccc(Cn2c(N3CCN(Cc4cc(C)ccc4C)CC3)nc3c2c(=O)[nH]c(=O)n3C)c1 9714226 JJUOFMKVCQHFOF-UHFFFAOYSA-N 472.593 2.719 0 40 JFAB COc1cn(CC(=O)Nc2ccc(NC(C)=O)cc2)c(CSc2nnc(C)s2)cc1=O 9814897 IGFLXFUYSIWNER-UHFFFAOYSA-N 459.553 2.906 0 40 JFAB CCN1C[C@H](CN(C)C(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)Oc2ccccc21 9933248 AYEGPOGOVCJRSE-SFHVURJKSA-N 463.625 2.895 0 40 JFAB COc1ccc(OC)c(-c2nn(-c3ccccc3)cc2C(=O)N[C@@]2(C)CCS(=O)(=O)C2)c1 9955495 AOQQFYCYKFQKKQ-QHCPKHFHSA-N 455.536 2.864 0 40 JFAB Cc1ccc(NC(=O)CSc2nnc(C)n2-c2ccccc2)cc1S(=O)(=O)N1CCOCC1 10251545 ZPTPLDNVSKTKRV-UHFFFAOYSA-N 487.607 2.636 0 40 JFAB Cn1ccnc1[C@@H](NC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)c1ccc(F)cc1 10656464 WHJMGRXJQXWSRN-IBGZPJMESA-N 462.572 2.927 0 40 JFAB CCCOc1ccccc1OCC(=O)NC1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1 11192343 VQODHYHOSUBLNC-UHFFFAOYSA-N 462.568 2.832 0 40 JFAB O=C1C[C@@H](C(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(nc(N3CCCCC3)[nH]c2=O)N1 12322739 JREYQDJJUHFBAJ-CYBMUJFWSA-N 451.405 2.723 0 40 JFAB COc1ccc(CCN2C(=O)N[C@@](NC(=O)c3ccc(F)cc3)(C(F)(F)F)C2=O)cc1OC 12371299 MTKAEBCOPGWQOH-HXUWFJFHSA-N 469.391 2.626 0 40 JFAB COc1ccccc1NS(=O)(=O)c1cc(C(=O)NCC(C)(C)N2CCOCC2)ccc1C 12525767 UNMNWPSZCDFARA-UHFFFAOYSA-N 461.584 2.645 0 40 JFAB O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)Nc1ccc(Cl)cc1F 12887592 QLVPWMDCMGFTHT-UHFFFAOYSA-N 451.951 2.913 0 40 JFAB Cn1c(=O)n(CN2CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)c2ccccc21 12920235 LCHHDABKXQRTOT-UHFFFAOYSA-N 455.367 2.611 0 40 JFAB COc1cc(S(=O)(=O)N2CCN(c3ccc(-n4nc(C)c(C)c4C)nn3)CC2)c(C)cc1C 13009395 MKCREQOQSKGTCV-UHFFFAOYSA-N 470.599 2.724 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(C4CC4)nc4c3c(C)nn4C)CC2)cc1 13020108 UBQDRIIDEJOIFN-UHFFFAOYSA-N 453.568 2.609 0 40 JFAB CCCN(C(=O)COC(=O)c1cc(CC)c(C)s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 13022485 QTEIPSSVIDWPMW-UHFFFAOYSA-N 484.578 2.699 0 40 JFAB O=c1c(Cl)c(N2CCN(S(=O)(=O)c3ccccc3F)CC2)cnn1Cc1ccccc1 13062728 UJEXJEXLJHHVCW-UHFFFAOYSA-N 462.934 2.595 0 40 JFAB O=C(NCc1ccc2c(c1)OCO2)C(=O)NC[C@@H](c1ccco1)S(=O)(=O)c1ccc(Cl)cc1 17169742 AAPVTHCWAQYXEJ-FQEVSTJZSA-N 490.921 2.609 0 40 JFAB COc1ccc(C(=O)CSC[C@@H](O)[C@@H](O)CSCC(=O)c2ccc(OC)cc2)cc1 19625360 AVHJLHJSIFSSLU-SZPZYZBQSA-N 450.578 2.958 0 40 JFAB COC(=O)c1ccc(Cl)c(NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)N(C)C)c1 20244883 VLGRMDPBFCQYPP-UHFFFAOYSA-N 453.948 2.995 0 40 JFAB O=C(Nc1ccc(N2CCOCC2)nc1)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 21588523 GJPVVQBAZZOVQH-JOCHJYFZSA-N 456.502 2.764 0 40 JFAB CS(=O)(=O)N1CCCc2cc(C(=O)NCCc3cc(Cl)c4c(c3)OCCO4)ccc21 22024390 GDNZRONTRZRUAO-UHFFFAOYSA-N 450.944 2.796 0 40 JFAB COc1ccc(C(=O)N2CCN(Cc3csc(C)n3)CC2)cc1S(=O)(=O)NC1CCCC1 28959446 FRWQPADQSDQHKX-UHFFFAOYSA-N 478.640 2.639 0 40 JFAB Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N3CCC[C@H]3c3ccc4c(c3)OCCO4)CC2)c(C)c1 35300819 NYVTYXZULCWEAG-QFIPXVFZSA-N 499.633 2.745 0 40 JFAB COc1ccc(C(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccccc5)sc4n3)CC2)cc1OC 41085778 BUXHPBHWPIQSFX-UHFFFAOYSA-N 491.573 2.793 0 40 JFAB CC[C@@H](Oc1cccc(OC)c1)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OC 44886513 UBROKUYNVYDZAF-HXUWFJFHSA-N 464.540 2.521 0 40 JFAB COc1ccc(CNC(=O)Cn2c(=O)n(-c3ccccc3C)c(=O)c3sccc32)cc1OC 57489858 AVEQEFDPRHAOST-UHFFFAOYSA-N 465.531 2.856 0 40 JFAB CCS(=O)(=O)N1CCC(NS(=O)(=O)c2csc(-c3ccc(Br)cc3)n2)CC1 62580408 IADMPFWDUWQLMF-UHFFFAOYSA-N 494.458 2.665 0 40 JFAB C[C@H](NC(=O)CN1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1)c1ccc2c(c1)OCO2 62739030 YDMOQMHFNFCCCA-KRWDZBQOSA-N 495.967 2.614 0 40 JFAB CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 223142969 SKQCFZDUIKMXCG-LJQANCHMSA-N 491.997 2.818 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O 223187199 XRNUKJDSMHEZLB-IBGZPJMESA-N 491.997 2.818 0 40 JFAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O 223307435 ZXKRFWNYGYMNCR-KRWDZBQOSA-N 498.388 2.691 0 40 JFAB COC(=O)[C@@H]1CN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(C)ccc3C)C2)c2ccccc2O1 225920329 WEWZHXIJWJHLOC-NQIIRXRSSA-N 472.563 2.671 0 40 JFAB COc1ccc(Cl)cc1S(=O)(=O)N(C)CC(=O)Nc1cccc(-c2nc(C)cc(=O)[nH]2)c1 226075751 DUQGMXUHHWKKDE-UHFFFAOYSA-N 476.942 2.667 0 40 JFAB CNC(=O)c1cc(C)nc(C2(C)CCN(C(=O)[C@]3(C)CC(c4ccccc4OC)=NO3)CC2)n1 257289641 PZOKHCVGQFNGTB-VWLOTQADSA-N 465.554 2.617 0 40 JFAB CN(C)c1ncc(-c2cccc(Cl)c2)c([C@@H]2CCCCN2C(=O)c2ccc(=O)n(CC(N)=O)c2)n1 257312417 UNWATPXJQMZOOX-FQEVSTJZSA-N 494.983 2.877 0 40 JFAB COc1ccc(N(CC(=O)Nc2ccccc2C(=O)NC(C)(C)C)S(C)(=O)=O)cc1OC 408616289 FWFAQAVCHKGYPH-UHFFFAOYSA-N 463.556 2.637 0 40 JFAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1)c1ccccc1Cl 408621888 PVUXPKIAIRZPBD-OAHLLOKOSA-N 465.959 2.654 0 40 JFAB COc1ccc(OC)c(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(C(C)(C)C)cc3)C2)c1 408653528 IITPOJYQKLZYNJ-KRWDZBQOSA-N 497.548 2.677 0 40 JFAB O=C(COC(=O)[C@@H]1C[C@H](O)CN1C(=O)OCc1ccccc1)c1ccc(Br)cc1 409000339 VNLGZDLWTCFNBI-ROUUACIJSA-N 462.296 2.947 0 40 JFAB O=C(C1CCN(c2ccc3nnnn3n2)CC1)N1CCC[C@H](c2nc(-c3ccc(Cl)cc3)no2)C1 522578573 POVGYEHKWAIROV-KRWDZBQOSA-N 493.959 2.845 0 40 JFAB